USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -158:sc= 1.08 USER MOD Single : A 19 GLN : amide:sc= 0.54 K(o=0.54,f=-0.46) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 172:sc= 1.2 (180deg=1.05) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0.022) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N MET A 5 27.081 20.872 31.097 1.00 0.00 N ATOM 39 CA MET A 5 28.299 21.318 30.399 1.00 0.00 C ATOM 40 C MET A 5 27.976 21.841 28.983 1.00 0.00 C ATOM 41 O MET A 5 27.130 21.244 28.319 1.00 0.00 O ATOM 42 CB MET A 5 29.337 20.185 30.333 1.00 0.00 C ATOM 43 CG MET A 5 30.220 20.138 31.583 1.00 0.00 C ATOM 44 SD MET A 5 31.385 21.532 31.713 1.00 0.00 S ATOM 45 CE MET A 5 32.249 21.082 33.247 1.00 0.00 C ATOM 0 HA MET A 5 28.724 22.143 30.971 1.00 0.00 H new ATOM 0 HB2 MET A 5 28.824 19.230 30.216 1.00 0.00 H new ATOM 0 HB3 MET A 5 29.964 20.320 29.452 1.00 0.00 H new ATOM 0 HG2 MET A 5 29.582 20.126 32.467 1.00 0.00 H new ATOM 0 HG3 MET A 5 30.783 19.205 31.584 1.00 0.00 H new ATOM 0 HE1 MET A 5 33.003 21.836 33.475 1.00 0.00 H new ATOM 0 HE2 MET A 5 31.532 21.027 34.066 1.00 0.00 H new ATOM 0 HE3 MET A 5 32.732 20.113 33.122 1.00 0.00 H new ATOM 55 N PRO A 6 28.650 22.891 28.469 1.00 0.00 N ATOM 56 CA PRO A 6 28.282 23.550 27.206 1.00 0.00 C ATOM 57 C PRO A 6 28.195 22.647 25.967 1.00 0.00 C ATOM 58 O PRO A 6 27.273 22.773 25.156 1.00 0.00 O ATOM 59 CB PRO A 6 29.339 24.637 27.012 1.00 0.00 C ATOM 60 CG PRO A 6 29.663 25.038 28.450 1.00 0.00 C ATOM 61 CD PRO A 6 29.653 23.692 29.162 1.00 0.00 C ATOM 0 HA PRO A 6 27.262 23.924 27.293 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.217 24.261 26.487 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.957 25.477 26.432 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.631 25.534 28.527 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.920 25.722 28.860 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.633 23.217 29.118 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.402 23.808 30.216 1.00 0.00 H new ATOM 69 N GLU A 7 29.120 21.703 25.814 1.00 0.00 N ATOM 70 CA GLU A 7 29.123 20.721 24.744 1.00 0.00 C ATOM 71 C GLU A 7 28.024 19.653 24.919 1.00 0.00 C ATOM 72 O GLU A 7 27.494 19.144 23.928 1.00 0.00 O ATOM 73 CB GLU A 7 30.518 20.087 24.756 1.00 0.00 C ATOM 74 CG GLU A 7 31.639 20.964 24.173 1.00 0.00 C ATOM 75 CD GLU A 7 32.084 22.139 25.056 1.00 0.00 C ATOM 76 OE1 GLU A 7 31.923 22.097 26.298 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.669 23.106 24.509 1.00 0.00 O ATOM 0 H GLU A 7 29.909 21.601 26.452 1.00 0.00 H new ATOM 0 HA GLU A 7 28.905 21.199 23.789 1.00 0.00 H new ATOM 0 HB2 GLU A 7 30.775 19.832 25.784 1.00 0.00 H new ATOM 0 HB3 GLU A 7 30.480 19.153 24.196 1.00 0.00 H new ATOM 0 HG2 GLU A 7 32.505 20.332 23.975 1.00 0.00 H new ATOM 0 HG3 GLU A 7 31.306 21.359 23.213 1.00 0.00 H new ATOM 84 N TYR A 8 27.634 19.350 26.162 1.00 0.00 N ATOM 85 CA TYR A 8 26.560 18.409 26.503 1.00 0.00 C ATOM 86 C TYR A 8 25.165 19.058 26.399 1.00 0.00 C ATOM 87 O TYR A 8 24.201 18.400 26.001 1.00 0.00 O ATOM 88 CB TYR A 8 26.840 17.823 27.897 1.00 0.00 C ATOM 89 CG TYR A 8 26.057 16.564 28.224 1.00 0.00 C ATOM 90 CD1 TYR A 8 26.575 15.300 27.885 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.816 16.649 28.880 1.00 0.00 C ATOM 92 CE1 TYR A 8 25.874 14.126 28.223 1.00 0.00 C ATOM 93 CE2 TYR A 8 24.099 15.478 29.204 1.00 0.00 C ATOM 94 CZ TYR A 8 24.633 14.210 28.887 1.00 0.00 C ATOM 95 OH TYR A 8 23.977 13.069 29.235 1.00 0.00 O ATOM 0 H TYR A 8 28.071 19.766 26.985 1.00 0.00 H new ATOM 0 HA TYR A 8 26.549 17.595 25.778 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.905 17.604 27.977 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.613 18.581 28.647 1.00 0.00 H new ATOM 0 HD1 TYR A 8 27.517 15.230 27.362 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.410 17.616 29.137 1.00 0.00 H new ATOM 0 HE1 TYR A 8 26.288 13.160 27.973 1.00 0.00 H new ATOM 0 HE2 TYR A 8 23.140 15.552 29.695 1.00 0.00 H new ATOM 0 HH TYR A 8 23.138 13.299 29.686 1.00 0.00 H new ATOM 105 N CYS A 9 25.056 20.374 26.632 1.00 0.00 N ATOM 106 CA CYS A 9 23.885 21.163 26.244 1.00 0.00 C ATOM 107 C CYS A 9 23.631 21.044 24.733 1.00 0.00 C ATOM 108 O CYS A 9 22.499 20.812 24.318 1.00 0.00 O ATOM 109 CB CYS A 9 24.087 22.639 26.628 1.00 0.00 C ATOM 110 SG CYS A 9 24.106 23.028 28.399 1.00 0.00 S ATOM 0 H CYS A 9 25.782 20.920 27.097 1.00 0.00 H new ATOM 0 HA CYS A 9 23.017 20.774 26.775 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.029 22.977 26.196 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.294 23.223 26.160 1.00 0.00 H new ATOM 115 N ALA A 10 24.689 21.110 23.916 1.00 0.00 N ATOM 116 CA ALA A 10 24.607 20.942 22.465 1.00 0.00 C ATOM 117 C ALA A 10 24.479 19.475 21.982 1.00 0.00 C ATOM 118 O ALA A 10 24.337 19.228 20.782 1.00 0.00 O ATOM 119 CB ALA A 10 25.771 21.707 21.834 1.00 0.00 C ATOM 0 H ALA A 10 25.637 21.284 24.251 1.00 0.00 H new ATOM 0 HA ALA A 10 23.664 21.367 22.122 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.733 21.598 20.750 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.697 22.763 22.095 1.00 0.00 H new ATOM 0 HB3 ALA A 10 26.714 21.307 22.206 1.00 0.00 H new ATOM 125 N GLY A 11 24.511 18.496 22.895 1.00 0.00 N ATOM 126 CA GLY A 11 24.072 17.117 22.638 1.00 0.00 C ATOM 127 C GLY A 11 22.561 16.957 22.847 1.00 0.00 C ATOM 128 O GLY A 11 21.842 16.508 21.950 1.00 0.00 O ATOM 0 H GLY A 11 24.847 18.641 23.847 1.00 0.00 H new ATOM 0 HA2 GLY A 11 24.330 16.837 21.617 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.606 16.435 23.300 1.00 0.00 H new ATOM 132 N GLN A 12 22.065 17.415 24.001 1.00 0.00 N ATOM 133 CA GLN A 12 20.640 17.369 24.351 1.00 0.00 C ATOM 134 C GLN A 12 19.774 18.294 23.476 1.00 0.00 C ATOM 135 O GLN A 12 18.611 17.963 23.225 1.00 0.00 O ATOM 136 CB GLN A 12 20.462 17.759 25.828 1.00 0.00 C ATOM 137 CG GLN A 12 21.018 16.718 26.813 1.00 0.00 C ATOM 138 CD GLN A 12 20.942 17.224 28.250 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.064 16.863 29.028 1.00 0.00 O ATOM 140 NE2 GLN A 12 21.847 18.098 28.630 1.00 0.00 N ATOM 0 H GLN A 12 22.647 17.833 24.727 1.00 0.00 H new ATOM 0 HA GLN A 12 20.303 16.348 24.174 1.00 0.00 H new ATOM 0 HB2 GLN A 12 20.957 18.714 26.005 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.401 17.907 26.030 1.00 0.00 H new ATOM 0 HG2 GLN A 12 20.455 15.789 26.721 1.00 0.00 H new ATOM 0 HG3 GLN A 12 22.053 16.490 26.559 1.00 0.00 H new ATOM 0 HE21 GLN A 12 22.574 18.395 27.979 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.822 18.480 29.576 1.00 0.00 H new ATOM 149 N CYS A 13 20.311 19.443 23.045 1.00 0.00 N ATOM 150 CA CYS A 13 19.555 20.560 22.467 1.00 0.00 C ATOM 151 C CYS A 13 20.241 21.161 21.226 1.00 0.00 C ATOM 152 O CYS A 13 21.471 21.244 21.157 1.00 0.00 O ATOM 153 CB CYS A 13 19.325 21.611 23.566 1.00 0.00 C ATOM 154 SG CYS A 13 18.524 20.942 25.055 1.00 0.00 S ATOM 0 H CYS A 13 21.313 19.626 23.091 1.00 0.00 H new ATOM 0 HA CYS A 13 18.594 20.190 22.109 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.283 22.049 23.845 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.711 22.417 23.164 1.00 0.00 H new ATOM 159 N ARG A 14 19.457 21.595 20.230 1.00 0.00 N ATOM 160 CA ARG A 14 19.959 21.969 18.890 1.00 0.00 C ATOM 161 C ARG A 14 19.406 23.315 18.414 1.00 0.00 C ATOM 162 O ARG A 14 18.252 23.649 18.699 1.00 0.00 O ATOM 163 CB ARG A 14 19.664 20.829 17.894 1.00 0.00 C ATOM 164 CG ARG A 14 20.797 20.606 16.875 1.00 0.00 C ATOM 165 CD ARG A 14 22.010 19.878 17.481 1.00 0.00 C ATOM 166 NE ARG A 14 23.028 19.617 16.446 1.00 0.00 N ATOM 167 CZ ARG A 14 23.848 18.590 16.338 1.00 0.00 C ATOM 168 NH1 ARG A 14 23.915 17.637 17.216 1.00 0.00 N ATOM 169 NH2 ARG A 14 24.633 18.510 15.306 1.00 0.00 N ATOM 0 H ARG A 14 18.447 21.699 20.327 1.00 0.00 H new ATOM 0 HA ARG A 14 21.039 22.106 18.951 1.00 0.00 H new ATOM 0 HB2 ARG A 14 19.495 19.906 18.448 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.741 21.053 17.359 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.415 20.027 16.034 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.118 21.569 16.479 1.00 0.00 H new ATOM 0 HD2 ARG A 14 22.442 20.481 18.280 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.690 18.938 17.930 1.00 0.00 H new ATOM 0 HE ARG A 14 23.108 20.325 15.717 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.314 17.660 18.040 1.00 0.00 H new ATOM 0 HH12 ARG A 14 24.568 16.865 17.082 1.00 0.00 H new ATOM 0 HH21 ARG A 14 24.611 19.237 14.591 1.00 0.00 H new ATOM 0 HH22 ARG A 14 25.272 17.720 15.211 1.00 0.00 H new ATOM 183 N GLY A 15 20.245 24.094 17.733 1.00 0.00 N ATOM 184 CA GLY A 15 20.040 25.518 17.440 1.00 0.00 C ATOM 185 C GLY A 15 21.096 26.388 18.134 1.00 0.00 C ATOM 186 O GLY A 15 22.200 25.919 18.426 1.00 0.00 O ATOM 0 H GLY A 15 21.123 23.739 17.353 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.083 25.680 16.363 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.045 25.819 17.768 1.00 0.00 H new ATOM 190 N LYS A 16 20.749 27.645 18.434 1.00 0.00 N ATOM 191 CA LYS A 16 21.609 28.647 19.093 1.00 0.00 C ATOM 192 C LYS A 16 21.025 29.116 20.425 1.00 0.00 C ATOM 193 O LYS A 16 21.747 29.167 21.422 1.00 0.00 O ATOM 194 CB LYS A 16 21.818 29.817 18.105 1.00 0.00 C ATOM 195 CG LYS A 16 22.698 30.975 18.610 1.00 0.00 C ATOM 196 CD LYS A 16 24.186 30.632 18.773 1.00 0.00 C ATOM 197 CE LYS A 16 24.910 30.516 17.426 1.00 0.00 C ATOM 198 NZ LYS A 16 26.333 30.173 17.633 1.00 0.00 N ATOM 0 H LYS A 16 19.822 28.012 18.217 1.00 0.00 H new ATOM 0 HA LYS A 16 22.572 28.200 19.341 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.262 29.421 17.192 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.841 30.219 17.836 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.607 31.811 17.916 1.00 0.00 H new ATOM 0 HG3 LYS A 16 22.311 31.314 19.571 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.669 31.400 19.377 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.282 29.692 19.316 1.00 0.00 H new ATOM 0 HE2 LYS A 16 24.431 29.753 16.813 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.832 31.457 16.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 26.810 30.098 16.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.790 30.915 18.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.402 29.264 18.133 1.00 0.00 H new ATOM 212 N VAL A 17 19.726 29.418 20.462 1.00 0.00 N ATOM 213 CA VAL A 17 19.005 29.927 21.644 1.00 0.00 C ATOM 214 C VAL A 17 18.668 28.793 22.616 1.00 0.00 C ATOM 215 O VAL A 17 18.787 28.957 23.829 1.00 0.00 O ATOM 216 CB VAL A 17 17.732 30.696 21.223 1.00 0.00 C ATOM 217 CG1 VAL A 17 17.107 31.411 22.424 1.00 0.00 C ATOM 218 CG2 VAL A 17 18.025 31.766 20.160 1.00 0.00 C ATOM 0 H VAL A 17 19.122 29.314 19.647 1.00 0.00 H new ATOM 0 HA VAL A 17 19.662 30.624 22.164 1.00 0.00 H new ATOM 0 HB VAL A 17 17.052 29.949 20.814 1.00 0.00 H new ATOM 0 HG11 VAL A 17 16.213 31.946 22.104 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.839 30.678 23.185 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.824 32.119 22.839 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.100 32.279 19.896 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.740 32.487 20.557 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.443 31.292 19.272 1.00 0.00 H new ATOM 228 N SER A 18 18.337 27.606 22.096 1.00 0.00 N ATOM 229 CA SER A 18 18.158 26.384 22.885 1.00 0.00 C ATOM 230 C SER A 18 19.418 26.028 23.678 1.00 0.00 C ATOM 231 O SER A 18 19.339 25.779 24.879 1.00 0.00 O ATOM 232 CB SER A 18 17.758 25.238 21.950 1.00 0.00 C ATOM 233 OG SER A 18 18.736 25.080 20.939 1.00 0.00 O ATOM 0 H SER A 18 18.183 27.466 21.097 1.00 0.00 H new ATOM 0 HA SER A 18 17.366 26.554 23.615 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.655 24.313 22.517 1.00 0.00 H new ATOM 0 HB3 SER A 18 16.787 25.446 21.500 1.00 0.00 H new ATOM 0 HG SER A 18 18.342 24.613 20.173 1.00 0.00 H new ATOM 239 N GLN A 19 20.588 26.086 23.034 1.00 0.00 N ATOM 240 CA GLN A 19 21.886 25.900 23.670 1.00 0.00 C ATOM 241 C GLN A 19 22.203 27.032 24.667 1.00 0.00 C ATOM 242 O GLN A 19 22.546 26.751 25.813 1.00 0.00 O ATOM 243 CB GLN A 19 22.951 25.760 22.583 1.00 0.00 C ATOM 244 CG GLN A 19 22.655 24.472 21.799 1.00 0.00 C ATOM 245 CD GLN A 19 23.660 24.174 20.722 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.651 24.860 20.510 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.437 23.090 20.030 1.00 0.00 N ATOM 0 H GLN A 19 20.655 26.268 22.033 1.00 0.00 H new ATOM 0 HA GLN A 19 21.872 24.986 24.264 1.00 0.00 H new ATOM 0 HB2 GLN A 19 22.935 26.624 21.919 1.00 0.00 H new ATOM 0 HB3 GLN A 19 23.946 25.717 23.026 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.622 23.634 22.495 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.666 24.551 21.348 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.607 22.527 20.217 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.093 22.806 19.302 1.00 0.00 H new ATOM 256 N ASP A 20 22.019 28.300 24.277 1.00 0.00 N ATOM 257 CA ASP A 20 22.284 29.494 25.108 1.00 0.00 C ATOM 258 C ASP A 20 21.496 29.525 26.435 1.00 0.00 C ATOM 259 O ASP A 20 21.985 30.028 27.454 1.00 0.00 O ATOM 260 CB ASP A 20 21.936 30.740 24.280 1.00 0.00 C ATOM 261 CG ASP A 20 22.166 32.041 25.044 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.343 32.384 25.321 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.165 32.728 25.366 1.00 0.00 O ATOM 0 H ASP A 20 21.671 28.536 23.348 1.00 0.00 H new ATOM 0 HA ASP A 20 23.338 29.467 25.386 1.00 0.00 H new ATOM 0 HB2 ASP A 20 22.538 30.746 23.371 1.00 0.00 H new ATOM 0 HB3 ASP A 20 20.892 30.685 23.971 1.00 0.00 H new ATOM 268 N TYR A 21 20.287 28.967 26.451 1.00 0.00 N ATOM 269 CA TYR A 21 19.490 28.821 27.670 1.00 0.00 C ATOM 270 C TYR A 21 20.124 27.787 28.622 1.00 0.00 C ATOM 271 O TYR A 21 20.159 27.992 29.838 1.00 0.00 O ATOM 272 CB TYR A 21 18.050 28.472 27.264 1.00 0.00 C ATOM 273 CG TYR A 21 16.955 28.556 28.323 1.00 0.00 C ATOM 274 CD1 TYR A 21 17.131 29.212 29.557 1.00 0.00 C ATOM 275 CD2 TYR A 21 15.699 28.007 28.020 1.00 0.00 C ATOM 276 CE1 TYR A 21 16.058 29.300 30.465 1.00 0.00 C ATOM 277 CE2 TYR A 21 14.618 28.092 28.916 1.00 0.00 C ATOM 278 CZ TYR A 21 14.797 28.745 30.150 1.00 0.00 C ATOM 279 OH TYR A 21 13.761 28.823 31.028 1.00 0.00 O ATOM 0 H TYR A 21 19.830 28.601 25.616 1.00 0.00 H new ATOM 0 HA TYR A 21 19.468 29.755 28.231 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.768 29.131 26.443 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.054 27.456 26.871 1.00 0.00 H new ATOM 0 HD1 TYR A 21 18.088 29.647 29.807 1.00 0.00 H new ATOM 0 HD2 TYR A 21 15.559 27.506 27.074 1.00 0.00 H new ATOM 0 HE1 TYR A 21 16.200 29.797 31.413 1.00 0.00 H new ATOM 0 HE2 TYR A 21 13.661 27.661 28.660 1.00 0.00 H new ATOM 0 HH TYR A 21 12.972 28.388 30.642 1.00 0.00 H new ATOM 289 N CYS A 22 20.753 26.741 28.081 1.00 0.00 N ATOM 290 CA CYS A 22 21.439 25.723 28.868 1.00 0.00 C ATOM 291 C CYS A 22 22.808 26.211 29.370 1.00 0.00 C ATOM 292 O CYS A 22 23.209 25.854 30.479 1.00 0.00 O ATOM 293 CB CYS A 22 21.490 24.438 28.035 1.00 0.00 C ATOM 294 SG CYS A 22 22.132 22.950 28.860 1.00 0.00 S ATOM 0 H CYS A 22 20.799 26.579 27.075 1.00 0.00 H new ATOM 0 HA CYS A 22 20.890 25.509 29.785 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.482 24.222 27.682 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.102 24.629 27.154 1.00 0.00 H new ATOM 299 N LEU A 23 23.469 27.118 28.633 1.00 0.00 N ATOM 300 CA LEU A 23 24.706 27.781 29.084 1.00 0.00 C ATOM 301 C LEU A 23 24.496 28.637 30.346 1.00 0.00 C ATOM 302 O LEU A 23 25.363 28.668 31.221 1.00 0.00 O ATOM 303 CB LEU A 23 25.292 28.674 27.973 1.00 0.00 C ATOM 304 CG LEU A 23 25.640 27.987 26.643 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.352 28.982 25.732 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.527 26.759 26.819 1.00 0.00 C ATOM 0 H LEU A 23 23.162 27.413 27.706 1.00 0.00 H new ATOM 0 HA LEU A 23 25.403 26.978 29.326 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.579 29.472 27.767 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.196 29.146 28.358 1.00 0.00 H new ATOM 0 HG LEU A 23 24.700 27.651 26.205 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.600 28.498 24.788 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.699 29.834 25.542 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.267 29.327 26.214 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.737 26.319 25.844 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.463 27.052 27.294 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.016 26.027 27.445 1.00 0.00 H new ATOM 318 N LYS A 24 23.356 29.332 30.439 1.00 0.00 N ATOM 319 CA LYS A 24 23.074 30.291 31.519 1.00 0.00 C ATOM 320 C LYS A 24 22.204 29.741 32.652 1.00 0.00 C ATOM 321 O LYS A 24 22.302 30.245 33.769 1.00 0.00 O ATOM 322 CB LYS A 24 22.425 31.548 30.926 1.00 0.00 C ATOM 323 CG LYS A 24 23.400 32.315 30.017 1.00 0.00 C ATOM 324 CD LYS A 24 22.808 33.640 29.528 1.00 0.00 C ATOM 325 CE LYS A 24 22.107 33.571 28.174 1.00 0.00 C ATOM 326 NZ LYS A 24 20.977 32.618 28.147 1.00 0.00 N ATOM 0 H LYS A 24 22.597 29.246 29.763 1.00 0.00 H new ATOM 0 HA LYS A 24 24.036 30.521 31.976 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.540 31.266 30.355 1.00 0.00 H new ATOM 0 HB3 LYS A 24 22.090 32.200 31.733 1.00 0.00 H new ATOM 0 HG2 LYS A 24 24.325 32.510 30.560 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.659 31.695 29.159 1.00 0.00 H new ATOM 0 HD2 LYS A 24 22.096 33.999 30.271 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.608 34.379 29.469 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.742 34.564 27.911 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.832 33.286 27.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.461 32.716 27.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.340 31.647 28.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.334 32.819 28.939 1.00 0.00 H new ATOM 340 N ASN A 25 21.334 28.768 32.376 1.00 0.00 N ATOM 341 CA ASN A 25 20.253 28.368 33.288 1.00 0.00 C ATOM 342 C ASN A 25 20.024 26.837 33.359 1.00 0.00 C ATOM 343 O ASN A 25 19.147 26.391 34.091 1.00 0.00 O ATOM 344 CB ASN A 25 18.989 29.132 32.821 1.00 0.00 C ATOM 345 CG ASN A 25 17.909 29.295 33.880 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.769 28.878 33.726 1.00 0.00 O ATOM 347 ND2 ASN A 25 18.190 29.986 34.957 1.00 0.00 N ATOM 0 H ASN A 25 21.357 28.230 31.509 1.00 0.00 H new ATOM 0 HA ASN A 25 20.520 28.628 34.312 1.00 0.00 H new ATOM 0 HB2 ASN A 25 19.288 30.121 32.473 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.562 28.609 31.965 1.00 0.00 H new ATOM 0 HD21 ASN A 25 17.464 30.168 35.650 1.00 0.00 H new ATOM 0 HD22 ASN A 25 19.135 30.342 35.103 1.00 0.00 H new ATOM 354 N CYS A 26 20.777 26.031 32.593 1.00 0.00 N ATOM 355 CA CYS A 26 20.565 24.586 32.403 1.00 0.00 C ATOM 356 C CYS A 26 19.084 24.210 32.169 1.00 0.00 C ATOM 357 O CYS A 26 18.472 23.455 32.934 1.00 0.00 O ATOM 358 CB CYS A 26 21.284 23.769 33.484 1.00 0.00 C ATOM 359 SG CYS A 26 21.531 22.036 32.999 1.00 0.00 S ATOM 0 H CYS A 26 21.580 26.380 32.070 1.00 0.00 H new ATOM 0 HA CYS A 26 21.040 24.303 31.464 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.251 24.225 33.696 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.705 23.805 34.407 1.00 0.00 H new ATOM 0 HG CYS A 26 22.145 21.402 33.953 1.00 0.00 H new ATOM 364 N ARG A 27 18.508 24.809 31.116 1.00 0.00 N ATOM 365 CA ARG A 27 17.196 24.535 30.496 1.00 0.00 C ATOM 366 C ARG A 27 17.344 24.623 28.976 1.00 0.00 C ATOM 367 O ARG A 27 18.329 25.184 28.505 1.00 0.00 O ATOM 368 CB ARG A 27 16.158 25.594 30.908 1.00 0.00 C ATOM 369 CG ARG A 27 15.927 25.784 32.413 1.00 0.00 C ATOM 370 CD ARG A 27 15.347 24.522 33.055 1.00 0.00 C ATOM 371 NE ARG A 27 15.064 24.697 34.493 1.00 0.00 N ATOM 372 CZ ARG A 27 15.923 24.675 35.501 1.00 0.00 C ATOM 373 NH1 ARG A 27 17.206 24.528 35.351 1.00 0.00 N ATOM 374 NH2 ARG A 27 15.494 24.808 36.718 1.00 0.00 N ATOM 0 H ARG A 27 18.989 25.566 30.631 1.00 0.00 H new ATOM 0 HA ARG A 27 16.867 23.548 30.820 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.464 26.552 30.487 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.205 25.333 30.448 1.00 0.00 H new ATOM 0 HG2 ARG A 27 16.869 26.040 32.897 1.00 0.00 H new ATOM 0 HG3 ARG A 27 15.248 26.621 32.575 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.428 24.245 32.538 1.00 0.00 H new ATOM 0 HD3 ARG A 27 16.047 23.697 32.924 1.00 0.00 H new ATOM 0 HE ARG A 27 14.087 24.854 34.741 1.00 0.00 H new ATOM 0 HH11 ARG A 27 17.601 24.422 34.417 1.00 0.00 H new ATOM 0 HH12 ARG A 27 17.817 24.519 36.168 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.497 24.929 36.897 1.00 0.00 H new ATOM 0 HH22 ARG A 27 16.154 24.791 37.496 1.00 0.00 H new ATOM 388 N CYS A 28 16.354 24.171 28.216 1.00 0.00 N ATOM 389 CA CYS A 28 16.289 24.381 26.764 1.00 0.00 C ATOM 390 C CYS A 28 14.936 24.972 26.346 1.00 0.00 C ATOM 391 O CYS A 28 13.908 24.720 26.976 1.00 0.00 O ATOM 392 CB CYS A 28 16.639 23.093 26.013 1.00 0.00 C ATOM 393 SG CYS A 28 18.335 22.523 26.307 1.00 0.00 S ATOM 0 H CYS A 28 15.564 23.643 28.588 1.00 0.00 H new ATOM 0 HA CYS A 28 17.040 25.120 26.485 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.944 22.308 26.310 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.499 23.255 24.944 1.00 0.00 H new ATOM 398 N ILE A 29 14.970 25.837 25.326 1.00 0.00 N ATOM 399 CA ILE A 29 13.855 26.736 24.988 1.00 0.00 C ATOM 400 C ILE A 29 12.787 26.059 24.118 1.00 0.00 C ATOM 401 O ILE A 29 13.112 25.373 23.140 1.00 0.00 O ATOM 402 CB ILE A 29 14.376 28.074 24.405 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.337 29.197 24.626 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.775 27.961 22.925 1.00 0.00 C ATOM 405 CD1 ILE A 29 13.856 30.594 24.259 1.00 0.00 C ATOM 0 H ILE A 29 15.775 25.935 24.707 1.00 0.00 H new ATOM 0 HA ILE A 29 13.337 26.981 25.915 1.00 0.00 H new ATOM 0 HB ILE A 29 15.287 28.330 24.945 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.449 28.981 24.032 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.030 29.196 25.672 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.132 28.928 22.570 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.567 27.220 22.817 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.909 27.656 22.337 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.074 31.332 24.439 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.727 30.831 24.871 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.137 30.613 23.206 1.00 0.00 H new