USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 211 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.259 (180deg=-0.259) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0541 USER MOD Single : A 13 LYS NZ :NH3+ 172:sc= 1.05 (180deg=0.94) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 72:sc= 1.28 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -133:sc= 0.987 (180deg=-0.334) USER MOD Single : A 29 ASN : amide:sc=-0.00837 K(o=-0.0084,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.946 5.011 -1.174 1.00 0.00 N ATOM 2 CA GLY A 1 -6.357 6.153 -0.516 1.00 0.00 C ATOM 3 C GLY A 1 -6.435 6.057 0.985 1.00 0.00 C ATOM 4 O GLY A 1 -5.917 6.923 1.703 1.00 0.00 O ATOM 0 H2 GLY A 1 -6.867 5.125 -2.205 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.313 6.244 -0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.864 7.060 -0.846 1.00 0.00 H new ATOM 8 N LEU A 2 -7.083 5.029 1.466 1.00 0.00 N ATOM 9 CA LEU A 2 -7.203 4.813 2.888 1.00 0.00 C ATOM 10 C LEU A 2 -6.323 3.651 3.289 1.00 0.00 C ATOM 11 O LEU A 2 -6.218 2.664 2.545 1.00 0.00 O ATOM 12 CB LEU A 2 -8.670 4.544 3.323 1.00 0.00 C ATOM 13 CG LEU A 2 -9.692 5.700 3.197 1.00 0.00 C ATOM 14 CD1 LEU A 2 -9.205 6.955 3.906 1.00 0.00 C ATOM 15 CD2 LEU A 2 -10.052 5.990 1.747 1.00 0.00 C ATOM 0 H LEU A 2 -7.540 4.322 0.891 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.882 5.724 3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.043 3.704 2.737 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.655 4.224 4.365 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.604 5.370 3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.947 7.746 3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.056 6.740 4.964 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.262 7.279 3.465 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.771 6.808 1.707 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.153 6.271 1.198 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.490 5.100 1.296 1.00 0.00 H new ATOM 27 N PRO A 3 -5.643 3.738 4.433 1.00 0.00 N ATOM 28 CA PRO A 3 -4.799 2.663 4.916 1.00 0.00 C ATOM 29 C PRO A 3 -5.626 1.492 5.470 1.00 0.00 C ATOM 30 O PRO A 3 -5.699 1.258 6.676 1.00 0.00 O ATOM 31 CB PRO A 3 -3.938 3.314 6.000 1.00 0.00 C ATOM 32 CG PRO A 3 -4.718 4.500 6.466 1.00 0.00 C ATOM 33 CD PRO A 3 -5.635 4.904 5.343 1.00 0.00 C ATOM 0 HA PRO A 3 -4.196 2.225 4.120 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.748 2.621 6.820 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.967 3.613 5.604 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.291 4.255 7.360 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.050 5.320 6.730 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.637 5.128 5.710 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.273 5.799 4.838 1.00 0.00 H new ATOM 41 N ILE A 4 -6.306 0.817 4.569 1.00 0.00 N ATOM 42 CA ILE A 4 -7.101 -0.348 4.900 1.00 0.00 C ATOM 43 C ILE A 4 -6.159 -1.513 5.122 1.00 0.00 C ATOM 44 O ILE A 4 -6.259 -2.237 6.103 1.00 0.00 O ATOM 45 CB ILE A 4 -8.085 -0.705 3.749 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.974 0.504 3.365 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.944 -1.914 4.118 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.843 1.041 4.484 1.00 0.00 C ATOM 0 H ILE A 4 -6.324 1.062 3.579 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.687 -0.136 5.794 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.486 -0.965 2.876 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.332 1.308 3.006 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.616 0.214 2.534 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.623 -2.142 3.296 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.301 -2.773 4.307 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.522 -1.690 5.015 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.427 1.885 4.118 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.516 0.257 4.830 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.212 1.368 5.310 1.00 0.00 H new ATOM 60 N CYS A 5 -5.231 -1.660 4.202 1.00 0.00 N ATOM 61 CA CYS A 5 -4.241 -2.699 4.273 1.00 0.00 C ATOM 62 C CYS A 5 -3.223 -2.345 5.362 1.00 0.00 C ATOM 63 O CYS A 5 -3.026 -3.106 6.316 1.00 0.00 O ATOM 64 CB CYS A 5 -3.592 -2.847 2.897 1.00 0.00 C ATOM 65 SG CYS A 5 -4.827 -3.055 1.568 1.00 0.00 S ATOM 0 H CYS A 5 -5.146 -1.058 3.383 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.688 -3.657 4.540 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.982 -1.968 2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.921 -3.706 2.904 1.00 0.00 H new ATOM 70 N GLY A 6 -2.611 -1.164 5.240 1.00 0.00 N ATOM 71 CA GLY A 6 -1.701 -0.689 6.268 1.00 0.00 C ATOM 72 C GLY A 6 -0.341 -1.347 6.208 1.00 0.00 C ATOM 73 O GLY A 6 0.448 -1.245 7.149 1.00 0.00 O ATOM 0 H GLY A 6 -2.731 -0.532 4.449 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.581 0.390 6.168 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.143 -0.871 7.248 1.00 0.00 H new ATOM 77 N GLU A 7 -0.059 -2.005 5.118 1.00 0.00 N ATOM 78 CA GLU A 7 1.208 -2.651 4.945 1.00 0.00 C ATOM 79 C GLU A 7 2.155 -1.686 4.297 1.00 0.00 C ATOM 80 O GLU A 7 1.723 -0.730 3.634 1.00 0.00 O ATOM 81 CB GLU A 7 1.084 -3.957 4.132 1.00 0.00 C ATOM 82 CG GLU A 7 0.422 -3.811 2.770 1.00 0.00 C ATOM 83 CD GLU A 7 0.292 -5.128 2.040 1.00 0.00 C ATOM 84 OE1 GLU A 7 -0.490 -5.989 2.490 1.00 0.00 O ATOM 85 OE2 GLU A 7 0.929 -5.317 1.008 1.00 0.00 O ATOM 0 H GLU A 7 -0.698 -2.107 4.330 1.00 0.00 H new ATOM 0 HA GLU A 7 1.596 -2.940 5.922 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.081 -4.374 3.991 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.516 -4.679 4.719 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.567 -3.371 2.897 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.003 -3.118 2.161 1.00 0.00 H new ATOM 92 N THR A 8 3.402 -1.882 4.514 1.00 0.00 N ATOM 93 CA THR A 8 4.384 -1.034 3.963 1.00 0.00 C ATOM 94 C THR A 8 4.957 -1.614 2.698 1.00 0.00 C ATOM 95 O THR A 8 5.268 -2.810 2.620 1.00 0.00 O ATOM 96 CB THR A 8 5.460 -0.736 4.998 1.00 0.00 C ATOM 97 OG1 THR A 8 5.735 -1.937 5.752 1.00 0.00 O ATOM 98 CG2 THR A 8 4.981 0.358 5.922 1.00 0.00 C ATOM 0 H THR A 8 3.771 -2.643 5.084 1.00 0.00 H new ATOM 0 HA THR A 8 3.917 -0.088 3.688 1.00 0.00 H new ATOM 0 HB THR A 8 6.372 -0.405 4.501 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.429 -1.753 6.419 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.751 0.571 6.663 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.775 1.258 5.343 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.071 0.035 6.427 1.00 0.00 H new ATOM 106 N CYS A 9 5.068 -0.791 1.716 1.00 0.00 N ATOM 107 CA CYS A 9 5.549 -1.195 0.454 1.00 0.00 C ATOM 108 C CYS A 9 6.570 -0.196 -0.051 1.00 0.00 C ATOM 109 O CYS A 9 6.285 0.686 -0.843 1.00 0.00 O ATOM 110 CB CYS A 9 4.389 -1.404 -0.524 1.00 0.00 C ATOM 111 SG CYS A 9 3.281 0.033 -0.698 1.00 0.00 S ATOM 0 H CYS A 9 4.822 0.197 1.774 1.00 0.00 H new ATOM 0 HA CYS A 9 6.054 -2.157 0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.796 -1.654 -1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.802 -2.262 -0.195 1.00 0.00 H new ATOM 116 N LEU A 10 7.760 -0.311 0.466 1.00 0.00 N ATOM 117 CA LEU A 10 8.843 0.574 0.094 1.00 0.00 C ATOM 118 C LEU A 10 9.361 0.178 -1.284 1.00 0.00 C ATOM 119 O LEU A 10 9.999 0.961 -1.983 1.00 0.00 O ATOM 120 CB LEU A 10 9.966 0.495 1.136 1.00 0.00 C ATOM 121 CG LEU A 10 11.112 1.496 0.976 1.00 0.00 C ATOM 122 CD1 LEU A 10 10.596 2.915 1.113 1.00 0.00 C ATOM 123 CD2 LEU A 10 12.203 1.228 1.998 1.00 0.00 C ATOM 0 H LEU A 10 8.013 -1.017 1.157 1.00 0.00 H new ATOM 0 HA LEU A 10 8.483 1.602 0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.526 0.634 2.124 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.385 -0.511 1.112 1.00 0.00 H new ATOM 0 HG LEU A 10 11.538 1.375 -0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.423 3.616 0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.848 3.106 0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.146 3.045 2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.009 1.950 1.868 1.00 0.00 H new ATOM 0 HD22 LEU A 10 11.791 1.321 3.003 1.00 0.00 H new ATOM 0 HD23 LEU A 10 12.593 0.220 1.858 1.00 0.00 H new ATOM 135 N LEU A 11 9.055 -1.046 -1.665 1.00 0.00 N ATOM 136 CA LEU A 11 9.441 -1.586 -2.953 1.00 0.00 C ATOM 137 C LEU A 11 8.590 -1.006 -4.079 1.00 0.00 C ATOM 138 O LEU A 11 8.999 -1.012 -5.233 1.00 0.00 O ATOM 139 CB LEU A 11 9.359 -3.111 -2.943 1.00 0.00 C ATOM 140 CG LEU A 11 10.279 -3.825 -1.948 1.00 0.00 C ATOM 141 CD1 LEU A 11 10.094 -5.326 -2.033 1.00 0.00 C ATOM 142 CD2 LEU A 11 11.734 -3.458 -2.200 1.00 0.00 C ATOM 0 H LEU A 11 8.528 -1.699 -1.085 1.00 0.00 H new ATOM 0 HA LEU A 11 10.475 -1.296 -3.139 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.330 -3.399 -2.727 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.588 -3.474 -3.945 1.00 0.00 H new ATOM 0 HG LEU A 11 10.010 -3.498 -0.944 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.756 -5.815 -1.319 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.059 -5.579 -1.801 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.333 -5.666 -3.041 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.370 -3.976 -1.482 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.014 -3.753 -3.211 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.862 -2.381 -2.087 1.00 0.00 H new ATOM 154 N GLY A 12 7.421 -0.489 -3.742 1.00 0.00 N ATOM 155 CA GLY A 12 6.583 0.125 -4.751 1.00 0.00 C ATOM 156 C GLY A 12 5.390 -0.716 -5.145 1.00 0.00 C ATOM 157 O GLY A 12 4.588 -0.307 -5.996 1.00 0.00 O ATOM 0 H GLY A 12 7.038 -0.482 -2.797 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.231 1.088 -4.381 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.184 0.324 -5.638 1.00 0.00 H new ATOM 161 N LYS A 13 5.265 -1.880 -4.551 1.00 0.00 N ATOM 162 CA LYS A 13 4.138 -2.748 -4.817 1.00 0.00 C ATOM 163 C LYS A 13 3.710 -3.382 -3.515 1.00 0.00 C ATOM 164 O LYS A 13 4.557 -3.677 -2.670 1.00 0.00 O ATOM 165 CB LYS A 13 4.524 -3.842 -5.813 1.00 0.00 C ATOM 166 CG LYS A 13 3.350 -4.677 -6.325 1.00 0.00 C ATOM 167 CD LYS A 13 3.819 -5.834 -7.195 1.00 0.00 C ATOM 168 CE LYS A 13 4.509 -6.925 -6.376 1.00 0.00 C ATOM 169 NZ LYS A 13 3.561 -7.622 -5.465 1.00 0.00 N ATOM 0 H LYS A 13 5.934 -2.251 -3.876 1.00 0.00 H new ATOM 0 HA LYS A 13 3.324 -2.165 -5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.024 -3.380 -6.665 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.247 -4.507 -5.341 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.783 -5.065 -5.479 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.674 -4.042 -6.898 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.965 -6.261 -7.721 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.507 -5.461 -7.954 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.964 -7.651 -7.050 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.316 -6.484 -5.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.035 -8.439 -5.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.249 -6.966 -4.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.736 -7.949 -6.007 1.00 0.00 H new ATOM 183 N CYS A 14 2.431 -3.580 -3.346 1.00 0.00 N ATOM 184 CA CYS A 14 1.910 -4.205 -2.152 1.00 0.00 C ATOM 185 C CYS A 14 1.952 -5.709 -2.309 1.00 0.00 C ATOM 186 O CYS A 14 2.208 -6.233 -3.420 1.00 0.00 O ATOM 187 CB CYS A 14 0.466 -3.769 -1.917 1.00 0.00 C ATOM 188 SG CYS A 14 0.238 -1.979 -1.800 1.00 0.00 S ATOM 0 H CYS A 14 1.719 -3.315 -4.027 1.00 0.00 H new ATOM 0 HA CYS A 14 2.521 -3.903 -1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.153 -4.150 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.105 -4.230 -0.998 1.00 0.00 H new ATOM 193 N TYR A 15 1.714 -6.399 -1.238 1.00 0.00 N ATOM 194 CA TYR A 15 1.648 -7.824 -1.244 1.00 0.00 C ATOM 195 C TYR A 15 0.203 -8.274 -1.188 1.00 0.00 C ATOM 196 O TYR A 15 -0.125 -9.390 -1.599 1.00 0.00 O ATOM 197 CB TYR A 15 2.516 -8.425 -0.134 1.00 0.00 C ATOM 198 CG TYR A 15 4.000 -8.281 -0.428 1.00 0.00 C ATOM 199 CD1 TYR A 15 4.677 -7.090 -0.189 1.00 0.00 C ATOM 200 CD2 TYR A 15 4.711 -9.331 -0.983 1.00 0.00 C ATOM 201 CE1 TYR A 15 6.017 -6.957 -0.496 1.00 0.00 C ATOM 202 CE2 TYR A 15 6.052 -9.207 -1.283 1.00 0.00 C ATOM 203 CZ TYR A 15 6.698 -8.019 -1.041 1.00 0.00 C ATOM 204 OH TYR A 15 8.023 -7.886 -1.364 1.00 0.00 O ATOM 0 H TYR A 15 1.558 -5.980 -0.321 1.00 0.00 H new ATOM 0 HA TYR A 15 2.064 -8.201 -2.178 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.285 -7.935 0.812 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.271 -9.480 -0.014 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.146 -6.255 0.244 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.207 -10.264 -1.185 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.527 -6.024 -0.309 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.592 -10.041 -1.707 1.00 0.00 H new ATOM 0 HH TYR A 15 8.355 -8.729 -1.738 1.00 0.00 H new ATOM 214 N THR A 16 -0.663 -7.419 -0.675 1.00 0.00 N ATOM 215 CA THR A 16 -2.086 -7.666 -0.755 1.00 0.00 C ATOM 216 C THR A 16 -2.597 -7.141 -2.104 1.00 0.00 C ATOM 217 O THR A 16 -2.462 -5.947 -2.391 1.00 0.00 O ATOM 218 CB THR A 16 -2.857 -6.968 0.397 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.401 -7.482 1.658 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.365 -7.198 0.279 1.00 0.00 C ATOM 0 H THR A 16 -0.405 -6.553 -0.202 1.00 0.00 H new ATOM 0 HA THR A 16 -2.258 -8.739 -0.665 1.00 0.00 H new ATOM 0 HB THR A 16 -2.665 -5.897 0.331 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.497 -7.149 1.839 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.875 -6.696 1.101 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.721 -6.795 -0.669 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.574 -8.267 0.321 1.00 0.00 H new ATOM 228 N PRO A 17 -3.166 -8.022 -2.952 1.00 0.00 N ATOM 229 CA PRO A 17 -3.674 -7.627 -4.259 1.00 0.00 C ATOM 230 C PRO A 17 -4.962 -6.807 -4.138 1.00 0.00 C ATOM 231 O PRO A 17 -5.884 -7.171 -3.383 1.00 0.00 O ATOM 232 CB PRO A 17 -3.946 -8.963 -4.963 1.00 0.00 C ATOM 233 CG PRO A 17 -4.177 -9.939 -3.862 1.00 0.00 C ATOM 234 CD PRO A 17 -3.352 -9.468 -2.697 1.00 0.00 C ATOM 0 HA PRO A 17 -2.973 -6.992 -4.801 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.814 -8.894 -5.618 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.101 -9.261 -5.584 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.233 -9.983 -3.597 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.883 -10.944 -4.165 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.862 -9.644 -1.750 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.397 -9.991 -2.647 1.00 0.00 H new ATOM 242 N GLY A 18 -5.015 -5.707 -4.844 1.00 0.00 N ATOM 243 CA GLY A 18 -6.182 -4.860 -4.823 1.00 0.00 C ATOM 244 C GLY A 18 -5.966 -3.638 -3.965 1.00 0.00 C ATOM 245 O GLY A 18 -6.886 -2.846 -3.724 1.00 0.00 O ATOM 0 H GLY A 18 -4.260 -5.375 -5.444 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.428 -4.553 -5.840 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.035 -5.424 -4.446 1.00 0.00 H new ATOM 249 N CYS A 19 -4.772 -3.481 -3.505 1.00 0.00 N ATOM 250 CA CYS A 19 -4.418 -2.379 -2.673 1.00 0.00 C ATOM 251 C CYS A 19 -3.291 -1.636 -3.392 1.00 0.00 C ATOM 252 O CYS A 19 -2.304 -2.257 -3.803 1.00 0.00 O ATOM 253 CB CYS A 19 -3.964 -2.927 -1.317 1.00 0.00 C ATOM 254 SG CYS A 19 -4.206 -1.805 0.100 1.00 0.00 S ATOM 0 H CYS A 19 -4.003 -4.122 -3.698 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.249 -1.696 -2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.502 -3.854 -1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.906 -3.180 -1.382 1.00 0.00 H new ATOM 259 N SER A 20 -3.439 -0.355 -3.579 1.00 0.00 N ATOM 260 CA SER A 20 -2.492 0.396 -4.358 1.00 0.00 C ATOM 261 C SER A 20 -1.365 0.905 -3.471 1.00 0.00 C ATOM 262 O SER A 20 -1.588 1.369 -2.343 1.00 0.00 O ATOM 263 CB SER A 20 -3.194 1.543 -5.092 1.00 0.00 C ATOM 264 OG SER A 20 -2.310 2.237 -5.947 1.00 0.00 O ATOM 0 H SER A 20 -4.210 0.195 -3.201 1.00 0.00 H new ATOM 0 HA SER A 20 -2.053 -0.258 -5.111 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.026 1.147 -5.674 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.615 2.237 -4.364 1.00 0.00 H new ATOM 0 HG SER A 20 -2.793 2.960 -6.399 1.00 0.00 H new ATOM 270 N CYS A 21 -0.173 0.828 -3.972 1.00 0.00 N ATOM 271 CA CYS A 21 0.970 1.192 -3.210 1.00 0.00 C ATOM 272 C CYS A 21 1.385 2.605 -3.491 1.00 0.00 C ATOM 273 O CYS A 21 1.722 2.955 -4.627 1.00 0.00 O ATOM 274 CB CYS A 21 2.134 0.257 -3.494 1.00 0.00 C ATOM 275 SG CYS A 21 3.649 0.680 -2.580 1.00 0.00 S ATOM 0 H CYS A 21 0.031 0.511 -4.920 1.00 0.00 H new ATOM 0 HA CYS A 21 0.695 1.110 -2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.840 -0.762 -3.242 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.348 0.272 -4.563 1.00 0.00 H new ATOM 280 N ARG A 22 1.327 3.425 -2.488 1.00 0.00 N ATOM 281 CA ARG A 22 1.842 4.754 -2.558 1.00 0.00 C ATOM 282 C ARG A 22 2.990 4.781 -1.590 1.00 0.00 C ATOM 283 O ARG A 22 2.812 5.099 -0.406 1.00 0.00 O ATOM 284 CB ARG A 22 0.779 5.800 -2.190 1.00 0.00 C ATOM 285 CG ARG A 22 -0.465 5.843 -3.091 1.00 0.00 C ATOM 286 CD ARG A 22 -0.169 6.317 -4.525 1.00 0.00 C ATOM 287 NE ARG A 22 0.624 5.359 -5.320 1.00 0.00 N ATOM 288 CZ ARG A 22 1.025 5.548 -6.582 1.00 0.00 C ATOM 289 NH1 ARG A 22 0.762 6.687 -7.213 1.00 0.00 N ATOM 290 NH2 ARG A 22 1.711 4.601 -7.201 1.00 0.00 N ATOM 0 H ARG A 22 0.915 3.185 -1.586 1.00 0.00 H new ATOM 0 HA ARG A 22 2.155 5.006 -3.571 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.455 5.615 -1.166 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.247 6.784 -2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.910 4.849 -3.130 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.205 6.506 -2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.113 6.505 -5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.365 7.266 -4.480 1.00 0.00 H new ATOM 0 HE ARG A 22 0.888 4.482 -4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.250 7.428 -6.735 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.073 6.820 -8.175 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.932 3.731 -6.716 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.019 4.741 -8.163 1.00 0.00 H new ATOM 304 N ARG A 23 4.146 4.342 -2.085 1.00 0.00 N ATOM 305 CA ARG A 23 5.322 4.106 -1.266 1.00 0.00 C ATOM 306 C ARG A 23 5.607 5.225 -0.265 1.00 0.00 C ATOM 307 O ARG A 23 5.533 6.416 -0.595 1.00 0.00 O ATOM 308 CB ARG A 23 6.566 3.753 -2.104 1.00 0.00 C ATOM 309 CG ARG A 23 7.048 4.825 -3.065 1.00 0.00 C ATOM 310 CD ARG A 23 8.305 4.355 -3.774 1.00 0.00 C ATOM 311 NE ARG A 23 8.866 5.365 -4.677 1.00 0.00 N ATOM 312 CZ ARG A 23 10.129 5.347 -5.140 1.00 0.00 C ATOM 313 NH1 ARG A 23 10.933 4.321 -4.860 1.00 0.00 N ATOM 314 NH2 ARG A 23 10.569 6.327 -5.913 1.00 0.00 N ATOM 0 H ARG A 23 4.289 4.140 -3.075 1.00 0.00 H new ATOM 0 HA ARG A 23 5.079 3.227 -0.668 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.382 3.511 -1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.350 2.851 -2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.270 5.048 -3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.250 5.748 -2.522 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.055 4.084 -3.031 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.079 3.453 -4.343 1.00 0.00 H new ATOM 0 HE ARG A 23 8.260 6.130 -4.973 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.591 3.545 -4.293 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.890 4.312 -5.213 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.950 7.099 -6.160 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.527 6.310 -6.262 1.00 0.00 H new ATOM 328 N PRO A 24 5.914 4.852 0.980 1.00 0.00 N ATOM 329 CA PRO A 24 6.043 3.456 1.395 1.00 0.00 C ATOM 330 C PRO A 24 4.771 2.845 2.023 1.00 0.00 C ATOM 331 O PRO A 24 4.846 1.781 2.628 1.00 0.00 O ATOM 332 CB PRO A 24 7.130 3.560 2.452 1.00 0.00 C ATOM 333 CG PRO A 24 6.882 4.879 3.111 1.00 0.00 C ATOM 334 CD PRO A 24 6.192 5.761 2.093 1.00 0.00 C ATOM 0 HA PRO A 24 6.247 2.804 0.545 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.068 2.740 3.168 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.124 3.519 2.006 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.261 4.756 3.998 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.819 5.329 3.438 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.276 6.195 2.494 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.829 6.590 1.784 1.00 0.00 H new ATOM 342 N VAL A 25 3.619 3.465 1.860 1.00 0.00 N ATOM 343 CA VAL A 25 2.421 2.951 2.521 1.00 0.00 C ATOM 344 C VAL A 25 1.416 2.409 1.497 1.00 0.00 C ATOM 345 O VAL A 25 1.171 3.015 0.456 1.00 0.00 O ATOM 346 CB VAL A 25 1.742 4.024 3.430 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.586 3.421 4.231 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.753 4.668 4.371 1.00 0.00 C ATOM 0 H VAL A 25 3.480 4.302 1.294 1.00 0.00 H new ATOM 0 HA VAL A 25 2.744 2.132 3.164 1.00 0.00 H new ATOM 0 HB VAL A 25 1.340 4.796 2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.134 4.193 4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.162 3.023 3.546 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.962 2.618 4.864 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.251 5.411 4.991 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.196 3.903 5.008 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.536 5.152 3.788 1.00 0.00 H new ATOM 358 N CYS A 26 0.867 1.265 1.781 1.00 0.00 N ATOM 359 CA CYS A 26 -0.093 0.653 0.905 1.00 0.00 C ATOM 360 C CYS A 26 -1.514 1.088 1.296 1.00 0.00 C ATOM 361 O CYS A 26 -1.949 0.909 2.463 1.00 0.00 O ATOM 362 CB CYS A 26 0.061 -0.852 0.969 1.00 0.00 C ATOM 363 SG CYS A 26 -0.961 -1.767 -0.195 1.00 0.00 S ATOM 0 H CYS A 26 1.070 0.729 2.625 1.00 0.00 H new ATOM 0 HA CYS A 26 0.082 0.975 -0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.106 -1.104 0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.177 -1.185 1.979 1.00 0.00 H new ATOM 368 N TYR A 27 -2.235 1.642 0.335 1.00 0.00 N ATOM 369 CA TYR A 27 -3.545 2.204 0.565 1.00 0.00 C ATOM 370 C TYR A 27 -4.580 1.576 -0.342 1.00 0.00 C ATOM 371 O TYR A 27 -4.324 1.299 -1.507 1.00 0.00 O ATOM 372 CB TYR A 27 -3.561 3.712 0.281 1.00 0.00 C ATOM 373 CG TYR A 27 -2.685 4.575 1.148 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.431 4.965 0.723 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.128 5.027 2.375 1.00 0.00 C ATOM 376 CE1 TYR A 27 -0.642 5.783 1.496 1.00 0.00 C ATOM 377 CE2 TYR A 27 -2.346 5.838 3.157 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.106 6.215 2.712 1.00 0.00 C ATOM 379 OH TYR A 27 -0.329 7.032 3.483 1.00 0.00 O ATOM 0 H TYR A 27 -1.920 1.712 -0.633 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.781 2.006 1.611 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.268 3.865 -0.758 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.588 4.065 0.378 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.064 4.622 -0.233 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.108 4.737 2.725 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.336 6.083 1.149 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.705 6.177 4.117 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.804 7.248 4.313 1.00 0.00 H new ATOM 389 N LYS A 28 -5.745 1.410 0.173 1.00 0.00 N ATOM 390 CA LYS A 28 -6.855 0.947 -0.590 1.00 0.00 C ATOM 391 C LYS A 28 -7.800 2.113 -0.754 1.00 0.00 C ATOM 392 O LYS A 28 -8.374 2.601 0.221 1.00 0.00 O ATOM 393 CB LYS A 28 -7.530 -0.263 0.072 1.00 0.00 C ATOM 394 CG LYS A 28 -8.881 -0.628 -0.539 1.00 0.00 C ATOM 395 CD LYS A 28 -9.473 -1.891 0.070 1.00 0.00 C ATOM 396 CE LYS A 28 -8.773 -3.143 -0.435 1.00 0.00 C ATOM 397 NZ LYS A 28 -9.009 -3.353 -1.886 1.00 0.00 N ATOM 0 H LYS A 28 -5.961 1.594 1.153 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.529 0.594 -1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.865 -1.123 -0.001 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.666 -0.055 1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.576 0.200 -0.398 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.765 -0.767 -1.614 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.393 -1.843 1.156 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.535 -1.947 -0.169 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.702 -3.063 -0.248 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.130 -4.010 0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.275 -4.344 -2.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.777 -2.729 -2.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.141 -3.133 -2.414 1.00 0.00 H new ATOM 411 N ASN A 29 -7.850 2.623 -1.970 1.00 0.00 N ATOM 412 CA ASN A 29 -8.662 3.797 -2.361 1.00 0.00 C ATOM 413 C ASN A 29 -8.144 5.078 -1.719 1.00 0.00 C ATOM 414 O ASN A 29 -8.794 6.124 -1.767 1.00 0.00 O ATOM 415 CB ASN A 29 -10.180 3.622 -2.085 1.00 0.00 C ATOM 416 CG ASN A 29 -10.838 2.537 -2.924 1.00 0.00 C ATOM 417 OD1 ASN A 29 -10.232 1.520 -3.250 1.00 0.00 O ATOM 418 ND2 ASN A 29 -12.074 2.748 -3.292 1.00 0.00 N ATOM 0 H ASN A 29 -7.317 2.232 -2.747 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.551 3.879 -3.442 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.323 3.388 -1.030 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.685 4.569 -2.273 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.560 2.058 -3.865 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.552 3.602 -3.006 1.00 0.00 H new