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= -0.148 (180deg=-0.148) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0188) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.089 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.367 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+ 131:sc= 0.58 (180deg=-0.185) USER MOD Single : A 29 ASN : amide:sc= -0.316 K(o=-0.32,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.522 5.202 -0.803 1.00 0.00 N ATOM 2 CA GLY A 1 -6.866 6.336 -0.187 1.00 0.00 C ATOM 3 C GLY A 1 -6.670 6.139 1.299 1.00 0.00 C ATOM 4 O GLY A 1 -5.939 6.882 1.944 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.637 5.378 -1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.898 6.497 -0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.459 7.235 -0.358 1.00 0.00 H new ATOM 8 N LEU A 2 -7.282 5.120 1.829 1.00 0.00 N ATOM 9 CA LEU A 2 -7.242 4.861 3.238 1.00 0.00 C ATOM 10 C LEU A 2 -6.263 3.726 3.534 1.00 0.00 C ATOM 11 O LEU A 2 -6.064 2.836 2.690 1.00 0.00 O ATOM 12 CB LEU A 2 -8.646 4.502 3.728 1.00 0.00 C ATOM 13 CG LEU A 2 -9.722 5.574 3.543 1.00 0.00 C ATOM 14 CD1 LEU A 2 -11.076 5.025 3.940 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.397 6.814 4.365 1.00 0.00 C ATOM 0 H LEU A 2 -7.825 4.443 1.293 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.901 5.753 3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.969 3.599 3.209 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.586 4.256 4.788 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.747 5.858 2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.835 5.796 3.805 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.317 4.165 3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.052 4.719 4.986 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.176 7.562 4.218 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.345 6.547 5.421 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.438 7.221 4.046 1.00 0.00 H new ATOM 27 N PRO A 3 -5.631 3.724 4.730 1.00 0.00 N ATOM 28 CA PRO A 3 -4.667 2.680 5.151 1.00 0.00 C ATOM 29 C PRO A 3 -5.367 1.352 5.532 1.00 0.00 C ATOM 30 O PRO A 3 -5.008 0.697 6.522 1.00 0.00 O ATOM 31 CB PRO A 3 -3.997 3.298 6.403 1.00 0.00 C ATOM 32 CG PRO A 3 -4.446 4.718 6.448 1.00 0.00 C ATOM 33 CD PRO A 3 -5.780 4.746 5.781 1.00 0.00 C ATOM 0 HA PRO A 3 -3.972 2.425 4.351 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.293 2.766 7.307 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.911 3.234 6.337 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.516 5.073 7.476 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.738 5.368 5.934 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.585 4.502 6.474 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -6.005 5.728 5.364 1.00 0.00 H new ATOM 41 N ILE A 4 -6.310 0.942 4.701 1.00 0.00 N ATOM 42 CA ILE A 4 -7.117 -0.264 4.906 1.00 0.00 C ATOM 43 C ILE A 4 -6.246 -1.519 4.862 1.00 0.00 C ATOM 44 O ILE A 4 -6.407 -2.427 5.675 1.00 0.00 O ATOM 45 CB ILE A 4 -8.215 -0.380 3.806 1.00 0.00 C ATOM 46 CG1 ILE A 4 -9.126 0.860 3.777 1.00 0.00 C ATOM 47 CG2 ILE A 4 -9.041 -1.658 3.951 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.898 1.117 5.060 1.00 0.00 C ATOM 0 H ILE A 4 -6.546 1.444 3.845 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.584 -0.182 5.887 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.692 -0.434 2.851 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.516 1.736 3.556 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.837 0.751 2.958 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.794 -1.696 3.163 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.386 -2.526 3.870 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.533 -1.665 4.924 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.511 2.011 4.943 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.539 0.263 5.276 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.198 1.262 5.883 1.00 0.00 H new ATOM 60 N CYS A 5 -5.315 -1.548 3.926 1.00 0.00 N ATOM 61 CA CYS A 5 -4.471 -2.714 3.735 1.00 0.00 C ATOM 62 C CYS A 5 -3.520 -2.923 4.901 1.00 0.00 C ATOM 63 O CYS A 5 -3.204 -4.047 5.239 1.00 0.00 O ATOM 64 CB CYS A 5 -3.723 -2.627 2.398 1.00 0.00 C ATOM 65 SG CYS A 5 -4.854 -2.359 0.994 1.00 0.00 S ATOM 0 H CYS A 5 -5.124 -0.777 3.286 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.117 -3.591 3.701 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.000 -1.813 2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.159 -3.546 2.238 1.00 0.00 H new ATOM 70 N GLY A 6 -3.063 -1.833 5.512 1.00 0.00 N ATOM 71 CA GLY A 6 -2.173 -1.929 6.661 1.00 0.00 C ATOM 72 C GLY A 6 -0.776 -2.305 6.250 1.00 0.00 C ATOM 73 O GLY A 6 0.081 -2.611 7.083 1.00 0.00 O ATOM 0 H GLY A 6 -3.293 -0.880 5.232 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.153 -0.975 7.187 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.559 -2.671 7.360 1.00 0.00 H new ATOM 77 N GLU A 7 -0.540 -2.246 4.969 1.00 0.00 N ATOM 78 CA GLU A 7 0.704 -2.652 4.403 1.00 0.00 C ATOM 79 C GLU A 7 1.514 -1.479 3.983 1.00 0.00 C ATOM 80 O GLU A 7 1.039 -0.332 3.967 1.00 0.00 O ATOM 81 CB GLU A 7 0.506 -3.577 3.213 1.00 0.00 C ATOM 82 CG GLU A 7 -0.099 -4.902 3.561 1.00 0.00 C ATOM 83 CD GLU A 7 0.677 -5.630 4.624 1.00 0.00 C ATOM 84 OE1 GLU A 7 0.125 -5.884 5.710 1.00 0.00 O ATOM 85 OE2 GLU A 7 1.850 -5.943 4.401 1.00 0.00 O ATOM 0 H GLU A 7 -1.218 -1.910 4.285 1.00 0.00 H new ATOM 0 HA GLU A 7 1.238 -3.195 5.183 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.132 -3.080 2.482 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.470 -3.745 2.733 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.123 -4.751 3.903 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.150 -5.521 2.665 1.00 0.00 H new ATOM 92 N THR A 8 2.711 -1.754 3.637 1.00 0.00 N ATOM 93 CA THR A 8 3.615 -0.759 3.193 1.00 0.00 C ATOM 94 C THR A 8 4.084 -1.086 1.787 1.00 0.00 C ATOM 95 O THR A 8 3.788 -2.160 1.256 1.00 0.00 O ATOM 96 CB THR A 8 4.825 -0.651 4.154 1.00 0.00 C ATOM 97 OG1 THR A 8 5.387 -1.948 4.382 1.00 0.00 O ATOM 98 CG2 THR A 8 4.413 -0.047 5.479 1.00 0.00 C ATOM 0 H THR A 8 3.102 -2.696 3.653 1.00 0.00 H new ATOM 0 HA THR A 8 3.103 0.203 3.184 1.00 0.00 H new ATOM 0 HB THR A 8 5.568 -0.003 3.688 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.152 -1.871 4.989 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.281 0.018 6.135 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.008 0.951 5.314 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.653 -0.674 5.944 1.00 0.00 H new ATOM 106 N CYS A 9 4.766 -0.167 1.194 1.00 0.00 N ATOM 107 CA CYS A 9 5.368 -0.365 -0.083 1.00 0.00 C ATOM 108 C CYS A 9 6.835 -0.163 0.069 1.00 0.00 C ATOM 109 O CYS A 9 7.345 0.927 -0.158 1.00 0.00 O ATOM 110 CB CYS A 9 4.837 0.595 -1.143 1.00 0.00 C ATOM 111 SG CYS A 9 3.140 0.323 -1.693 1.00 0.00 S ATOM 0 H CYS A 9 4.925 0.760 1.589 1.00 0.00 H new ATOM 0 HA CYS A 9 5.128 -1.373 -0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.911 1.610 -0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.491 0.539 -2.013 1.00 0.00 H new ATOM 116 N LEU A 10 7.502 -1.168 0.556 1.00 0.00 N ATOM 117 CA LEU A 10 8.935 -1.089 0.728 1.00 0.00 C ATOM 118 C LEU A 10 9.626 -1.507 -0.555 1.00 0.00 C ATOM 119 O LEU A 10 10.666 -0.967 -0.926 1.00 0.00 O ATOM 120 CB LEU A 10 9.373 -1.964 1.892 1.00 0.00 C ATOM 121 CG LEU A 10 8.758 -1.634 3.255 1.00 0.00 C ATOM 122 CD1 LEU A 10 9.264 -2.599 4.304 1.00 0.00 C ATOM 123 CD2 LEU A 10 9.056 -0.196 3.661 1.00 0.00 C ATOM 0 H LEU A 10 7.084 -2.053 0.843 1.00 0.00 H new ATOM 0 HA LEU A 10 9.216 -0.061 0.955 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.135 -3.000 1.650 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.457 -1.899 1.981 1.00 0.00 H new ATOM 0 HG LEU A 10 7.676 -1.739 3.174 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.819 -2.354 5.269 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.989 -3.616 4.026 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.349 -2.523 4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.606 0.008 4.633 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.135 -0.051 3.723 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.640 0.485 2.919 1.00 0.00 H new ATOM 135 N LEU A 11 9.003 -2.442 -1.249 1.00 0.00 N ATOM 136 CA LEU A 11 9.498 -2.969 -2.512 1.00 0.00 C ATOM 137 C LEU A 11 8.925 -2.180 -3.693 1.00 0.00 C ATOM 138 O LEU A 11 9.048 -2.593 -4.848 1.00 0.00 O ATOM 139 CB LEU A 11 9.104 -4.460 -2.658 1.00 0.00 C ATOM 140 CG LEU A 11 9.775 -5.489 -1.711 1.00 0.00 C ATOM 141 CD1 LEU A 11 9.418 -5.273 -0.252 1.00 0.00 C ATOM 142 CD2 LEU A 11 9.431 -6.900 -2.129 1.00 0.00 C ATOM 0 H LEU A 11 8.125 -2.865 -0.948 1.00 0.00 H new ATOM 0 HA LEU A 11 10.584 -2.873 -2.515 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.025 -4.535 -2.521 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.317 -4.762 -3.683 1.00 0.00 H new ATOM 0 HG LEU A 11 10.850 -5.335 -1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.918 -6.024 0.360 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.740 -4.279 0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.339 -5.361 -0.125 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.911 -7.607 -1.453 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.350 -7.038 -2.091 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.783 -7.074 -3.146 1.00 0.00 H new ATOM 154 N GLY A 12 8.289 -1.051 -3.392 1.00 0.00 N ATOM 155 CA GLY A 12 7.658 -0.229 -4.422 1.00 0.00 C ATOM 156 C GLY A 12 6.324 -0.799 -4.862 1.00 0.00 C ATOM 157 O GLY A 12 5.644 -0.242 -5.723 1.00 0.00 O ATOM 0 H GLY A 12 8.197 -0.684 -2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.513 0.782 -4.041 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.322 -0.153 -5.283 1.00 0.00 H new ATOM 161 N LYS A 13 5.953 -1.886 -4.256 1.00 0.00 N ATOM 162 CA LYS A 13 4.762 -2.601 -4.583 1.00 0.00 C ATOM 163 C LYS A 13 4.147 -3.073 -3.278 1.00 0.00 C ATOM 164 O LYS A 13 4.871 -3.223 -2.276 1.00 0.00 O ATOM 165 CB LYS A 13 5.151 -3.807 -5.452 1.00 0.00 C ATOM 166 CG LYS A 13 3.994 -4.645 -5.980 1.00 0.00 C ATOM 167 CD LYS A 13 4.501 -5.896 -6.693 1.00 0.00 C ATOM 168 CE LYS A 13 5.325 -5.581 -7.942 1.00 0.00 C ATOM 169 NZ LYS A 13 4.519 -4.947 -9.011 1.00 0.00 N ATOM 0 H LYS A 13 6.488 -2.310 -3.498 1.00 0.00 H new ATOM 0 HA LYS A 13 4.051 -1.981 -5.128 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.731 -3.447 -6.302 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.807 -4.454 -4.870 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.343 -4.932 -5.155 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.394 -4.049 -6.667 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.109 -6.480 -6.002 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.650 -6.517 -6.973 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.148 -4.920 -7.672 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.767 -6.502 -8.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.108 -4.816 -9.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.709 -5.557 -9.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.174 -4.022 -8.683 1.00 0.00 H new ATOM 183 N CYS A 14 2.850 -3.271 -3.270 1.00 0.00 N ATOM 184 CA CYS A 14 2.161 -3.772 -2.106 1.00 0.00 C ATOM 185 C CYS A 14 2.330 -5.274 -1.986 1.00 0.00 C ATOM 186 O CYS A 14 2.548 -5.986 -2.985 1.00 0.00 O ATOM 187 CB CYS A 14 0.665 -3.463 -2.168 1.00 0.00 C ATOM 188 SG CYS A 14 0.220 -1.712 -2.091 1.00 0.00 S ATOM 0 H CYS A 14 2.244 -3.089 -4.070 1.00 0.00 H new ATOM 0 HA CYS A 14 2.600 -3.275 -1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.265 -3.880 -3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.172 -3.980 -1.345 1.00 0.00 H new ATOM 193 N TYR A 15 2.237 -5.756 -0.778 1.00 0.00 N ATOM 194 CA TYR A 15 2.286 -7.174 -0.519 1.00 0.00 C ATOM 195 C TYR A 15 0.905 -7.768 -0.760 1.00 0.00 C ATOM 196 O TYR A 15 0.764 -8.935 -1.078 1.00 0.00 O ATOM 197 CB TYR A 15 2.720 -7.423 0.926 1.00 0.00 C ATOM 198 CG TYR A 15 3.987 -6.693 1.304 1.00 0.00 C ATOM 199 CD1 TYR A 15 5.228 -7.157 0.918 1.00 0.00 C ATOM 200 CD2 TYR A 15 3.932 -5.530 2.046 1.00 0.00 C ATOM 201 CE1 TYR A 15 6.376 -6.480 1.264 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.070 -4.852 2.391 1.00 0.00 C ATOM 203 CZ TYR A 15 6.284 -5.325 2.000 1.00 0.00 C ATOM 204 OH TYR A 15 7.411 -4.651 2.359 1.00 0.00 O ATOM 0 H TYR A 15 2.125 -5.180 0.056 1.00 0.00 H new ATOM 0 HA TYR A 15 3.008 -7.646 -1.186 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.918 -7.115 1.597 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.867 -8.493 1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.300 -8.064 0.336 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.972 -5.148 2.360 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.342 -6.855 0.959 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.004 -3.944 2.972 1.00 0.00 H new ATOM 0 HH TYR A 15 7.166 -3.855 2.876 1.00 0.00 H new ATOM 214 N THR A 16 -0.104 -6.938 -0.627 1.00 0.00 N ATOM 215 CA THR A 16 -1.462 -7.360 -0.806 1.00 0.00 C ATOM 216 C THR A 16 -1.991 -6.903 -2.180 1.00 0.00 C ATOM 217 O THR A 16 -1.955 -5.696 -2.499 1.00 0.00 O ATOM 218 CB THR A 16 -2.335 -6.747 0.295 1.00 0.00 C ATOM 219 OG1 THR A 16 -1.679 -6.946 1.554 1.00 0.00 O ATOM 220 CG2 THR A 16 -3.705 -7.415 0.334 1.00 0.00 C ATOM 0 H THR A 16 0.001 -5.951 -0.391 1.00 0.00 H new ATOM 0 HA THR A 16 -1.500 -8.448 -0.753 1.00 0.00 H new ATOM 0 HB THR A 16 -2.475 -5.685 0.093 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.223 -6.558 2.271 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.307 -6.964 1.123 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.203 -7.279 -0.626 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.585 -8.480 0.533 1.00 0.00 H new ATOM 228 N PRO A 17 -2.412 -7.847 -3.031 1.00 0.00 N ATOM 229 CA PRO A 17 -3.061 -7.535 -4.298 1.00 0.00 C ATOM 230 C PRO A 17 -4.481 -7.015 -4.061 1.00 0.00 C ATOM 231 O PRO A 17 -5.240 -7.580 -3.258 1.00 0.00 O ATOM 232 CB PRO A 17 -3.106 -8.885 -5.031 1.00 0.00 C ATOM 233 CG PRO A 17 -2.184 -9.770 -4.268 1.00 0.00 C ATOM 234 CD PRO A 17 -2.249 -9.295 -2.859 1.00 0.00 C ATOM 0 HA PRO A 17 -2.536 -6.762 -4.860 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.118 -9.291 -5.049 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.786 -8.782 -6.068 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.489 -10.814 -4.344 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.168 -9.706 -4.657 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.085 -9.738 -2.318 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.344 -9.540 -2.304 1.00 0.00 H new ATOM 242 N GLY A 18 -4.834 -5.958 -4.743 1.00 0.00 N ATOM 243 CA GLY A 18 -6.140 -5.354 -4.563 1.00 0.00 C ATOM 244 C GLY A 18 -6.024 -4.013 -3.878 1.00 0.00 C ATOM 245 O GLY A 18 -7.013 -3.326 -3.640 1.00 0.00 O ATOM 0 H GLY A 18 -4.240 -5.493 -5.430 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.625 -5.231 -5.531 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.773 -6.016 -3.971 1.00 0.00 H new ATOM 249 N CYS A 19 -4.819 -3.649 -3.558 1.00 0.00 N ATOM 250 CA CYS A 19 -4.536 -2.394 -2.916 1.00 0.00 C ATOM 251 C CYS A 19 -3.884 -1.441 -3.910 1.00 0.00 C ATOM 252 O CYS A 19 -3.498 -1.850 -5.014 1.00 0.00 O ATOM 253 CB CYS A 19 -3.607 -2.622 -1.736 1.00 0.00 C ATOM 254 SG CYS A 19 -4.274 -3.691 -0.418 1.00 0.00 S ATOM 0 H CYS A 19 -3.992 -4.220 -3.736 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.468 -1.955 -2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.680 -3.061 -2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.352 -1.655 -1.303 1.00 0.00 H new ATOM 259 N SER A 20 -3.768 -0.203 -3.535 1.00 0.00 N ATOM 260 CA SER A 20 -3.154 0.805 -4.336 1.00 0.00 C ATOM 261 C SER A 20 -1.884 1.285 -3.631 1.00 0.00 C ATOM 262 O SER A 20 -1.928 1.793 -2.512 1.00 0.00 O ATOM 263 CB SER A 20 -4.149 1.947 -4.539 1.00 0.00 C ATOM 264 OG SER A 20 -5.337 1.464 -5.180 1.00 0.00 O ATOM 0 H SER A 20 -4.109 0.141 -2.637 1.00 0.00 H new ATOM 0 HA SER A 20 -2.877 0.415 -5.315 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.402 2.393 -3.577 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.694 2.731 -5.144 1.00 0.00 H new ATOM 0 HG SER A 20 -5.967 2.205 -5.303 1.00 0.00 H new ATOM 270 N CYS A 21 -0.772 1.114 -4.275 1.00 0.00 N ATOM 271 CA CYS A 21 0.498 1.442 -3.684 1.00 0.00 C ATOM 272 C CYS A 21 0.816 2.917 -3.852 1.00 0.00 C ATOM 273 O CYS A 21 0.606 3.489 -4.929 1.00 0.00 O ATOM 274 CB CYS A 21 1.595 0.576 -4.309 1.00 0.00 C ATOM 275 SG CYS A 21 3.261 0.862 -3.644 1.00 0.00 S ATOM 0 H CYS A 21 -0.713 0.744 -5.224 1.00 0.00 H new ATOM 0 HA CYS A 21 0.448 1.237 -2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.337 -0.473 -4.165 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.612 0.756 -5.384 1.00 0.00 H new ATOM 280 N ARG A 22 1.262 3.530 -2.785 1.00 0.00 N ATOM 281 CA ARG A 22 1.698 4.904 -2.776 1.00 0.00 C ATOM 282 C ARG A 22 2.899 4.967 -1.848 1.00 0.00 C ATOM 283 O ARG A 22 2.761 5.235 -0.649 1.00 0.00 O ATOM 284 CB ARG A 22 0.575 5.853 -2.293 1.00 0.00 C ATOM 285 CG ARG A 22 0.928 7.347 -2.315 1.00 0.00 C ATOM 286 CD ARG A 22 1.140 7.868 -3.729 1.00 0.00 C ATOM 287 NE ARG A 22 1.532 9.294 -3.751 1.00 0.00 N ATOM 288 CZ ARG A 22 1.677 10.032 -4.869 1.00 0.00 C ATOM 289 NH1 ARG A 22 1.295 9.544 -6.045 1.00 0.00 N ATOM 290 NH2 ARG A 22 2.180 11.268 -4.806 1.00 0.00 N ATOM 0 H ARG A 22 1.334 3.076 -1.875 1.00 0.00 H new ATOM 0 HA ARG A 22 1.959 5.232 -3.782 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.305 5.695 -2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.300 5.576 -1.275 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.129 7.914 -1.837 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.832 7.513 -1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.911 7.274 -4.220 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.223 7.737 -4.303 1.00 0.00 H new ATOM 0 HE ARG A 22 1.705 9.751 -2.856 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.891 8.609 -6.102 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.406 10.104 -6.890 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.458 11.660 -3.906 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.286 11.819 -5.658 1.00 0.00 H new ATOM 304 N ARG A 23 4.054 4.613 -2.397 1.00 0.00 N ATOM 305 CA ARG A 23 5.308 4.494 -1.650 1.00 0.00 C ATOM 306 C ARG A 23 5.545 5.649 -0.673 1.00 0.00 C ATOM 307 O ARG A 23 5.323 6.823 -1.009 1.00 0.00 O ATOM 308 CB ARG A 23 6.522 4.261 -2.578 1.00 0.00 C ATOM 309 CG ARG A 23 6.733 5.313 -3.660 1.00 0.00 C ATOM 310 CD ARG A 23 7.951 4.980 -4.511 1.00 0.00 C ATOM 311 NE ARG A 23 8.087 5.875 -5.670 1.00 0.00 N ATOM 312 CZ ARG A 23 9.222 6.119 -6.344 1.00 0.00 C ATOM 313 NH1 ARG A 23 10.386 5.634 -5.912 1.00 0.00 N ATOM 314 NH2 ARG A 23 9.178 6.863 -7.443 1.00 0.00 N ATOM 0 H ARG A 23 4.152 4.396 -3.389 1.00 0.00 H new ATOM 0 HA ARG A 23 5.199 3.601 -1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.422 4.211 -1.965 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.409 3.289 -3.058 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.847 5.372 -4.293 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.862 6.293 -3.200 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.849 5.046 -3.897 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.878 3.949 -4.858 1.00 0.00 H new ATOM 0 HE ARG A 23 7.244 6.353 -5.990 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.420 5.072 -5.062 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.243 5.825 -6.432 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.288 7.242 -7.767 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.034 7.055 -7.963 1.00 0.00 H new ATOM 328 N PRO A 24 5.979 5.331 0.558 1.00 0.00 N ATOM 329 CA PRO A 24 6.298 3.958 0.986 1.00 0.00 C ATOM 330 C PRO A 24 5.132 3.218 1.708 1.00 0.00 C ATOM 331 O PRO A 24 5.367 2.252 2.450 1.00 0.00 O ATOM 332 CB PRO A 24 7.432 4.215 1.973 1.00 0.00 C ATOM 333 CG PRO A 24 7.081 5.521 2.625 1.00 0.00 C ATOM 334 CD PRO A 24 6.218 6.292 1.645 1.00 0.00 C ATOM 0 HA PRO A 24 6.527 3.311 0.139 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.507 3.413 2.708 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.394 4.272 1.464 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.546 5.353 3.560 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.982 6.083 2.870 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.284 6.617 2.104 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.725 7.187 1.284 1.00 0.00 H new ATOM 342 N VAL A 25 3.895 3.616 1.466 1.00 0.00 N ATOM 343 CA VAL A 25 2.755 3.011 2.165 1.00 0.00 C ATOM 344 C VAL A 25 1.769 2.389 1.140 1.00 0.00 C ATOM 345 O VAL A 25 1.779 2.744 -0.028 1.00 0.00 O ATOM 346 CB VAL A 25 2.019 4.073 3.064 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.957 3.433 3.953 1.00 0.00 C ATOM 348 CG2 VAL A 25 3.012 4.855 3.921 1.00 0.00 C ATOM 0 H VAL A 25 3.647 4.347 0.799 1.00 0.00 H new ATOM 0 HA VAL A 25 3.130 2.221 2.816 1.00 0.00 H new ATOM 0 HB VAL A 25 1.519 4.763 2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.475 4.203 4.556 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.211 2.939 3.331 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.425 2.699 4.609 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.474 5.581 4.531 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.554 4.167 4.570 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.718 5.377 3.275 1.00 0.00 H new ATOM 358 N CYS A 26 0.967 1.448 1.564 1.00 0.00 N ATOM 359 CA CYS A 26 0.014 0.828 0.683 1.00 0.00 C ATOM 360 C CYS A 26 -1.374 1.229 1.137 1.00 0.00 C ATOM 361 O CYS A 26 -1.693 1.094 2.314 1.00 0.00 O ATOM 362 CB CYS A 26 0.172 -0.681 0.746 1.00 0.00 C ATOM 363 SG CYS A 26 -0.882 -1.592 -0.395 1.00 0.00 S ATOM 0 H CYS A 26 0.956 1.093 2.520 1.00 0.00 H new ATOM 0 HA CYS A 26 0.176 1.149 -0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.212 -0.933 0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.041 -1.014 1.762 1.00 0.00 H new ATOM 368 N TYR A 27 -2.183 1.717 0.241 1.00 0.00 N ATOM 369 CA TYR A 27 -3.502 2.191 0.589 1.00 0.00 C ATOM 370 C TYR A 27 -4.555 1.445 -0.196 1.00 0.00 C ATOM 371 O TYR A 27 -4.246 0.666 -1.079 1.00 0.00 O ATOM 372 CB TYR A 27 -3.636 3.699 0.310 1.00 0.00 C ATOM 373 CG TYR A 27 -2.734 4.587 1.141 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.467 4.930 0.702 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.161 5.088 2.360 1.00 0.00 C ATOM 376 CE1 TYR A 27 -0.648 5.745 1.453 1.00 0.00 C ATOM 377 CE2 TYR A 27 -2.353 5.902 3.121 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.094 6.229 2.663 1.00 0.00 C ATOM 379 OH TYR A 27 -0.278 7.044 3.415 1.00 0.00 O ATOM 0 H TYR A 27 -1.953 1.800 -0.749 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.648 2.013 1.654 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.425 3.878 -0.744 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.671 3.995 0.483 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.114 4.552 -0.246 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.147 4.835 2.720 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.338 6.003 1.095 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.702 6.282 4.070 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.742 7.300 4.239 1.00 0.00 H new ATOM 389 N LYS A 28 -5.775 1.644 0.166 1.00 0.00 N ATOM 390 CA LYS A 28 -6.892 1.131 -0.559 1.00 0.00 C ATOM 391 C LYS A 28 -7.987 2.146 -0.401 1.00 0.00 C ATOM 392 O LYS A 28 -8.409 2.421 0.722 1.00 0.00 O ATOM 393 CB LYS A 28 -7.315 -0.230 -0.012 1.00 0.00 C ATOM 394 CG LYS A 28 -8.451 -0.897 -0.761 1.00 0.00 C ATOM 395 CD LYS A 28 -8.812 -2.222 -0.118 1.00 0.00 C ATOM 396 CE LYS A 28 -9.926 -2.930 -0.869 1.00 0.00 C ATOM 397 NZ LYS A 28 -9.533 -3.290 -2.251 1.00 0.00 N ATOM 0 H LYS A 28 -6.033 2.181 0.994 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.650 0.975 -1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.451 -0.895 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.608 -0.110 1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.322 -0.242 -0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.163 -1.058 -1.800 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.931 -2.863 -0.087 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.120 -2.053 0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.209 -3.833 -0.328 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.806 -2.287 -0.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.769 -4.287 -2.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.044 -2.686 -2.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.509 -3.150 -2.368 1.00 0.00 H new ATOM 411 N ASN A 29 -8.351 2.785 -1.508 1.00 0.00 N ATOM 412 CA ASN A 29 -9.375 3.855 -1.542 1.00 0.00 C ATOM 413 C ASN A 29 -8.843 5.107 -0.866 1.00 0.00 C ATOM 414 O ASN A 29 -9.600 5.974 -0.439 1.00 0.00 O ATOM 415 CB ASN A 29 -10.716 3.422 -0.903 1.00 0.00 C ATOM 416 CG ASN A 29 -11.398 2.298 -1.653 1.00 0.00 C ATOM 417 OD1 ASN A 29 -11.187 1.117 -1.368 1.00 0.00 O ATOM 418 ND2 ASN A 29 -12.199 2.638 -2.625 1.00 0.00 N ATOM 0 H ASN A 29 -7.947 2.582 -2.422 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.583 4.067 -2.591 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.536 3.108 0.125 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.385 4.281 -0.861 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.671 1.918 -3.173 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.354 3.624 -2.837 1.00 0.00 H new TER 425 ASN A 29