USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 7 LYS NZ :NH3+ -149:sc= -0.0034 (180deg=-0.00439) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -155:sc= -0.0335 (180deg=-0.228) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0282 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -127:sc= -0.0304 (180deg=-0.27) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -4.14! C(o=-4.1!,f=-8.5!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -10.175 2.837 7.077 1.00 0.00 N ATOM 70 CA CYS A 4 -8.987 2.644 6.206 1.00 0.00 C ATOM 71 C CYS A 4 -7.766 3.351 6.804 1.00 0.00 C ATOM 72 O CYS A 4 -7.803 3.848 7.912 1.00 0.00 O ATOM 73 CB CYS A 4 -9.292 3.219 4.834 1.00 0.00 C ATOM 74 SG CYS A 4 -9.828 4.939 5.001 1.00 0.00 S ATOM 0 HA CYS A 4 -8.764 1.580 6.126 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.407 3.163 4.200 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.070 2.631 4.347 1.00 0.00 H new ATOM 79 N ILE A 5 -6.684 3.393 6.073 1.00 0.00 N ATOM 80 CA ILE A 5 -5.454 4.061 6.590 1.00 0.00 C ATOM 81 C ILE A 5 -4.937 5.059 5.548 1.00 0.00 C ATOM 82 O ILE A 5 -4.409 4.681 4.522 1.00 0.00 O ATOM 83 CB ILE A 5 -4.379 3.007 6.858 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.796 2.142 8.051 1.00 0.00 C ATOM 85 CG2 ILE A 5 -3.051 3.698 7.172 1.00 0.00 C ATOM 86 CD1 ILE A 5 -4.456 0.677 7.764 1.00 0.00 C ATOM 0 H ILE A 5 -6.599 2.993 5.139 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.689 4.589 7.514 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.262 2.378 5.975 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.282 2.476 8.953 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.865 2.249 8.235 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.286 2.946 7.363 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.751 4.313 6.324 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.168 4.328 8.054 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.753 0.061 8.613 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.990 0.347 6.873 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.383 0.578 7.601 1.00 0.00 H new ATOM 98 N ALA A 6 -5.089 6.331 5.804 1.00 0.00 N ATOM 99 CA ALA A 6 -4.613 7.351 4.831 1.00 0.00 C ATOM 100 C ALA A 6 -3.127 7.635 5.057 1.00 0.00 C ATOM 101 O ALA A 6 -2.561 8.534 4.466 1.00 0.00 O ATOM 102 CB ALA A 6 -5.409 8.642 5.022 1.00 0.00 C ATOM 0 H ALA A 6 -5.523 6.706 6.647 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.756 6.974 3.818 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.063 9.392 4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.468 8.445 4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.265 9.012 6.037 1.00 0.00 H new ATOM 108 N LYS A 7 -2.494 6.883 5.909 1.00 0.00 N ATOM 109 CA LYS A 7 -1.046 7.113 6.177 1.00 0.00 C ATOM 110 C LYS A 7 -0.203 6.500 5.056 1.00 0.00 C ATOM 111 O LYS A 7 -0.036 5.299 4.978 1.00 0.00 O ATOM 112 CB LYS A 7 -0.667 6.460 7.508 1.00 0.00 C ATOM 113 CG LYS A 7 -0.258 7.541 8.511 1.00 0.00 C ATOM 114 CD LYS A 7 0.817 6.987 9.448 1.00 0.00 C ATOM 115 CE LYS A 7 0.210 5.897 10.333 1.00 0.00 C ATOM 116 NZ LYS A 7 0.776 4.573 9.950 1.00 0.00 N ATOM 0 H LYS A 7 -2.916 6.117 6.434 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.857 8.185 6.223 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.509 5.888 7.897 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.153 5.758 7.360 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.120 8.417 7.984 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.125 7.865 9.086 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.645 6.580 8.868 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.224 7.788 10.066 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.422 6.105 11.382 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.874 5.886 10.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.068 3.831 10.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.033 4.584 8.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.623 4.379 10.521 1.00 0.00 H new ATOM 130 N ASP A 8 0.336 7.317 4.190 1.00 0.00 N ATOM 131 CA ASP A 8 1.173 6.784 3.084 1.00 0.00 C ATOM 132 C ASP A 8 2.152 5.760 3.650 1.00 0.00 C ATOM 133 O ASP A 8 2.703 5.935 4.718 1.00 0.00 O ATOM 134 CB ASP A 8 1.951 7.929 2.435 1.00 0.00 C ATOM 135 CG ASP A 8 1.948 7.751 0.917 1.00 0.00 C ATOM 136 OD1 ASP A 8 2.768 6.991 0.427 1.00 0.00 O ATOM 137 OD2 ASP A 8 1.124 8.374 0.269 1.00 0.00 O ATOM 0 H ASP A 8 0.231 8.331 4.204 1.00 0.00 H new ATOM 0 HA ASP A 8 0.537 6.311 2.336 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.501 8.885 2.701 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.975 7.944 2.808 1.00 0.00 H new ATOM 142 N TYR A 9 2.364 4.686 2.949 1.00 0.00 N ATOM 143 CA TYR A 9 3.297 3.646 3.451 1.00 0.00 C ATOM 144 C TYR A 9 2.863 3.262 4.861 1.00 0.00 C ATOM 145 O TYR A 9 3.667 3.141 5.763 1.00 0.00 O ATOM 146 CB TYR A 9 4.713 4.213 3.489 1.00 0.00 C ATOM 147 CG TYR A 9 5.372 4.034 2.143 1.00 0.00 C ATOM 148 CD1 TYR A 9 4.971 4.822 1.060 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.389 3.085 1.980 1.00 0.00 C ATOM 150 CE1 TYR A 9 5.585 4.663 -0.189 1.00 0.00 C ATOM 151 CE2 TYR A 9 7.005 2.925 0.732 1.00 0.00 C ATOM 152 CZ TYR A 9 6.603 3.715 -0.352 1.00 0.00 C ATOM 153 OH TYR A 9 7.208 3.558 -1.582 1.00 0.00 O ATOM 0 H TYR A 9 1.931 4.483 2.048 1.00 0.00 H new ATOM 0 HA TYR A 9 3.281 2.772 2.799 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.684 5.270 3.752 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.296 3.708 4.260 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.187 5.554 1.186 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.698 2.476 2.817 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.274 5.271 -1.026 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.789 2.193 0.606 1.00 0.00 H new ATOM 0 HH TYR A 9 7.894 2.860 -1.523 1.00 0.00 H new ATOM 163 N GLY A 10 1.588 3.087 5.054 1.00 0.00 N ATOM 164 CA GLY A 10 1.084 2.727 6.411 1.00 0.00 C ATOM 165 C GLY A 10 1.073 1.209 6.571 1.00 0.00 C ATOM 166 O GLY A 10 1.572 0.487 5.736 1.00 0.00 O ATOM 0 H GLY A 10 0.872 3.177 4.334 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.716 3.178 7.176 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.079 3.124 6.553 1.00 0.00 H new ATOM 170 N ARG A 11 0.498 0.719 7.636 1.00 0.00 N ATOM 171 CA ARG A 11 0.445 -0.756 7.845 1.00 0.00 C ATOM 172 C ARG A 11 -0.976 -1.240 7.561 1.00 0.00 C ATOM 173 O ARG A 11 -1.943 -0.610 7.941 1.00 0.00 O ATOM 174 CB ARG A 11 0.823 -1.087 9.289 1.00 0.00 C ATOM 175 CG ARG A 11 0.185 -0.064 10.228 1.00 0.00 C ATOM 176 CD ARG A 11 0.089 -0.655 11.635 1.00 0.00 C ATOM 177 NE ARG A 11 0.677 0.299 12.617 1.00 0.00 N ATOM 178 CZ ARG A 11 1.834 0.040 13.165 1.00 0.00 C ATOM 179 NH1 ARG A 11 2.913 0.020 12.432 1.00 0.00 N ATOM 180 NH2 ARG A 11 1.910 -0.199 14.446 1.00 0.00 N ATOM 0 H ARG A 11 0.063 1.277 8.371 1.00 0.00 H new ATOM 0 HA ARG A 11 1.147 -1.251 7.174 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.485 -2.091 9.544 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.907 -1.077 9.404 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.779 0.850 10.245 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.807 0.208 9.867 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.953 -0.856 11.886 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.617 -1.608 11.677 1.00 0.00 H new ATOM 0 HE ARG A 11 0.176 1.154 12.861 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.853 0.207 11.431 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.817 -0.182 12.860 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.066 -0.183 15.019 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.813 -0.401 14.874 1.00 0.00 H new ATOM 194 N CYS A 12 -1.119 -2.345 6.884 1.00 0.00 N ATOM 195 CA CYS A 12 -2.489 -2.842 6.573 1.00 0.00 C ATOM 196 C CYS A 12 -2.469 -4.352 6.344 1.00 0.00 C ATOM 197 O CYS A 12 -1.448 -5.000 6.459 1.00 0.00 O ATOM 198 CB CYS A 12 -2.988 -2.154 5.303 1.00 0.00 C ATOM 199 SG CYS A 12 -1.637 -2.085 4.099 1.00 0.00 S ATOM 0 H CYS A 12 -0.354 -2.922 6.535 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.148 -2.619 7.412 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.835 -2.700 4.887 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.339 -1.148 5.533 1.00 0.00 H new ATOM 204 N LYS A 13 -3.601 -4.913 6.015 1.00 0.00 N ATOM 205 CA LYS A 13 -3.673 -6.379 5.767 1.00 0.00 C ATOM 206 C LYS A 13 -4.651 -6.645 4.621 1.00 0.00 C ATOM 207 O LYS A 13 -5.641 -5.956 4.466 1.00 0.00 O ATOM 208 CB LYS A 13 -4.163 -7.086 7.032 1.00 0.00 C ATOM 209 CG LYS A 13 -3.825 -8.576 6.950 1.00 0.00 C ATOM 210 CD LYS A 13 -2.497 -8.839 7.661 1.00 0.00 C ATOM 211 CE LYS A 13 -1.391 -9.025 6.621 1.00 0.00 C ATOM 212 NZ LYS A 13 -1.559 -10.343 5.948 1.00 0.00 N ATOM 0 H LYS A 13 -4.484 -4.414 5.907 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.686 -6.757 5.502 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.695 -6.644 7.912 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.239 -6.952 7.142 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.618 -9.165 7.410 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.759 -8.888 5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.254 -8.006 8.321 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.577 -9.728 8.286 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.430 -8.221 5.885 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.414 -8.971 7.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.641 -10.664 5.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.920 -11.038 6.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.233 -10.248 5.162 1.00 0.00 H new ATOM 226 N TRP A 14 -4.385 -7.634 3.816 1.00 0.00 N ATOM 227 CA TRP A 14 -5.302 -7.940 2.681 1.00 0.00 C ATOM 228 C TRP A 14 -6.650 -8.396 3.222 1.00 0.00 C ATOM 229 O TRP A 14 -7.628 -8.487 2.507 1.00 0.00 O ATOM 230 CB TRP A 14 -4.695 -9.046 1.825 1.00 0.00 C ATOM 231 CG TRP A 14 -3.278 -8.701 1.514 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.683 -7.516 1.788 1.00 0.00 C ATOM 233 CD2 TRP A 14 -2.263 -9.522 0.878 1.00 0.00 C ATOM 234 NE1 TRP A 14 -1.382 -7.563 1.356 1.00 0.00 N ATOM 235 CE2 TRP A 14 -1.074 -8.769 0.791 1.00 0.00 C ATOM 236 CE3 TRP A 14 -2.258 -10.828 0.372 1.00 0.00 C ATOM 237 CZ2 TRP A 14 0.078 -9.280 0.229 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -1.090 -11.359 -0.203 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.080 -10.584 -0.275 1.00 0.00 C ATOM 0 H TRP A 14 -3.572 -8.245 3.894 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.442 -7.045 2.075 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.743 -9.999 2.352 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.264 -9.163 0.903 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.156 -6.672 2.268 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.723 -6.790 1.446 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.154 -11.429 0.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.972 -8.677 0.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.092 -12.367 -0.591 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.976 -10.994 -0.717 1.00 0.00 H new ATOM 250 N GLY A 15 -6.700 -8.682 4.483 1.00 0.00 N ATOM 251 CA GLY A 15 -7.978 -9.137 5.100 1.00 0.00 C ATOM 252 C GLY A 15 -8.381 -8.175 6.218 1.00 0.00 C ATOM 253 O GLY A 15 -9.363 -8.382 6.903 1.00 0.00 O ATOM 0 H GLY A 15 -5.908 -8.622 5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.762 -9.181 4.344 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.862 -10.145 5.498 1.00 0.00 H new ATOM 257 N GLY A 16 -7.633 -7.122 6.412 1.00 0.00 N ATOM 258 CA GLY A 16 -7.979 -6.153 7.488 1.00 0.00 C ATOM 259 C GLY A 16 -8.332 -4.799 6.869 1.00 0.00 C ATOM 260 O GLY A 16 -9.220 -4.694 6.047 1.00 0.00 O ATOM 0 H GLY A 16 -6.799 -6.892 5.872 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.820 -6.528 8.071 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.140 -6.042 8.174 1.00 0.00 H new ATOM 264 N THR A 17 -7.645 -3.762 7.262 1.00 0.00 N ATOM 265 CA THR A 17 -7.941 -2.413 6.703 1.00 0.00 C ATOM 266 C THR A 17 -7.078 -2.163 5.460 1.00 0.00 C ATOM 267 O THR A 17 -5.881 -2.371 5.494 1.00 0.00 O ATOM 268 CB THR A 17 -7.623 -1.355 7.754 1.00 0.00 C ATOM 269 OG1 THR A 17 -7.499 -1.974 9.027 1.00 0.00 O ATOM 270 CG2 THR A 17 -8.743 -0.315 7.794 1.00 0.00 C ATOM 0 H THR A 17 -6.890 -3.791 7.947 1.00 0.00 H new ATOM 0 HA THR A 17 -8.994 -2.360 6.427 1.00 0.00 H new ATOM 0 HB THR A 17 -6.685 -0.862 7.498 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.293 -1.295 9.702 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.512 0.439 8.546 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.832 0.161 6.818 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.684 -0.803 8.047 1.00 0.00 H new ATOM 278 N PRO A 18 -7.706 -1.715 4.399 1.00 0.00 N ATOM 279 CA PRO A 18 -7.007 -1.418 3.137 1.00 0.00 C ATOM 280 C PRO A 18 -6.292 -0.057 3.256 1.00 0.00 C ATOM 281 O PRO A 18 -5.419 0.111 4.081 1.00 0.00 O ATOM 282 CB PRO A 18 -8.144 -1.403 2.102 1.00 0.00 C ATOM 283 CG PRO A 18 -9.444 -1.105 2.887 1.00 0.00 C ATOM 284 CD PRO A 18 -9.162 -1.467 4.358 1.00 0.00 C ATOM 0 HA PRO A 18 -6.230 -2.133 2.867 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.967 -0.643 1.341 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.212 -2.361 1.586 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.722 -0.055 2.793 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.276 -1.691 2.496 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.447 -0.657 5.029 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.725 -2.348 4.666 1.00 0.00 H new ATOM 292 N CYS A 19 -6.664 0.920 2.470 1.00 0.00 N ATOM 293 CA CYS A 19 -6.022 2.247 2.565 1.00 0.00 C ATOM 294 C CYS A 19 -7.113 3.294 2.348 1.00 0.00 C ATOM 295 O CYS A 19 -8.169 3.007 1.821 1.00 0.00 O ATOM 296 CB CYS A 19 -4.935 2.393 1.491 1.00 0.00 C ATOM 297 SG CYS A 19 -4.150 0.788 1.177 1.00 0.00 S ATOM 0 H CYS A 19 -7.394 0.845 1.761 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.548 2.374 3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.372 2.779 0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.186 3.115 1.816 1.00 0.00 H new ATOM 302 N CYS A 20 -6.873 4.491 2.764 1.00 0.00 N ATOM 303 CA CYS A 20 -7.888 5.564 2.609 1.00 0.00 C ATOM 304 C CYS A 20 -7.708 6.238 1.267 1.00 0.00 C ATOM 305 O CYS A 20 -8.456 6.024 0.335 1.00 0.00 O ATOM 306 CB CYS A 20 -7.686 6.625 3.688 1.00 0.00 C ATOM 307 SG CYS A 20 -8.111 5.953 5.314 1.00 0.00 S ATOM 0 H CYS A 20 -6.005 4.783 3.213 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.880 5.120 2.690 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.650 6.963 3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.306 7.495 3.473 1.00 0.00 H new ATOM 312 N ARG A 21 -6.724 7.084 1.191 1.00 0.00 N ATOM 313 CA ARG A 21 -6.471 7.831 -0.057 1.00 0.00 C ATOM 314 C ARG A 21 -6.727 6.942 -1.274 1.00 0.00 C ATOM 315 O ARG A 21 -7.690 7.120 -1.995 1.00 0.00 O ATOM 316 CB ARG A 21 -5.026 8.336 -0.078 1.00 0.00 C ATOM 317 CG ARG A 21 -5.009 9.791 -0.555 1.00 0.00 C ATOM 318 CD ARG A 21 -3.584 10.343 -0.478 1.00 0.00 C ATOM 319 NE ARG A 21 -3.580 11.595 0.332 1.00 0.00 N ATOM 320 CZ ARG A 21 -2.449 12.180 0.623 1.00 0.00 C ATOM 321 NH1 ARG A 21 -1.387 11.463 0.866 1.00 0.00 N ATOM 322 NH2 ARG A 21 -2.382 13.482 0.675 1.00 0.00 N ATOM 0 H ARG A 21 -6.078 7.289 1.953 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.151 8.682 -0.097 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.588 8.262 0.917 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.421 7.716 -0.740 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.378 9.852 -1.579 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.676 10.394 0.061 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.920 9.604 -0.029 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.206 10.544 -1.480 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.460 11.994 0.659 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.439 10.445 0.829 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.504 11.920 1.093 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.213 14.043 0.488 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.499 13.939 0.902 1.00 0.00 H new ATOM 336 N GLY A 22 -5.876 5.987 -1.507 1.00 0.00 N ATOM 337 CA GLY A 22 -6.070 5.083 -2.676 1.00 0.00 C ATOM 338 C GLY A 22 -4.818 4.230 -2.869 1.00 0.00 C ATOM 339 O GLY A 22 -4.417 3.937 -3.978 1.00 0.00 O ATOM 0 H GLY A 22 -5.052 5.791 -0.939 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.938 4.444 -2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.267 5.668 -3.574 1.00 0.00 H new ATOM 343 N ARG A 23 -4.195 3.830 -1.795 1.00 0.00 N ATOM 344 CA ARG A 23 -2.967 2.998 -1.910 1.00 0.00 C ATOM 345 C ARG A 23 -3.343 1.517 -1.887 1.00 0.00 C ATOM 346 O ARG A 23 -4.439 1.148 -1.515 1.00 0.00 O ATOM 347 CB ARG A 23 -2.040 3.297 -0.731 1.00 0.00 C ATOM 348 CG ARG A 23 -1.418 4.684 -0.904 1.00 0.00 C ATOM 349 CD ARG A 23 -0.489 4.976 0.276 1.00 0.00 C ATOM 350 NE ARG A 23 -1.304 5.240 1.494 1.00 0.00 N ATOM 351 CZ ARG A 23 -2.187 6.201 1.491 1.00 0.00 C ATOM 352 NH1 ARG A 23 -1.865 7.379 1.032 1.00 0.00 N ATOM 353 NH2 ARG A 23 -3.392 5.983 1.943 1.00 0.00 N ATOM 0 H ARG A 23 -4.485 4.045 -0.841 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.462 3.231 -2.847 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.599 3.252 0.204 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.257 2.541 -0.671 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.861 4.730 -1.840 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.200 5.441 -0.961 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.177 4.130 0.447 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.141 5.837 0.053 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.172 4.670 2.330 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.924 7.548 0.676 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.554 8.131 1.029 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.644 5.061 2.299 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.081 6.735 1.940 1.00 0.00 H new ATOM 367 N GLY A 24 -2.435 0.664 -2.270 1.00 0.00 N ATOM 368 CA GLY A 24 -2.721 -0.796 -2.256 1.00 0.00 C ATOM 369 C GLY A 24 -1.828 -1.454 -1.212 1.00 0.00 C ATOM 370 O GLY A 24 -0.629 -1.251 -1.187 1.00 0.00 O ATOM 0 H GLY A 24 -1.502 0.918 -2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.771 -0.974 -2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.535 -1.228 -3.239 1.00 0.00 H new ATOM 374 N CYS A 25 -2.399 -2.232 -0.342 1.00 0.00 N ATOM 375 CA CYS A 25 -1.581 -2.893 0.709 1.00 0.00 C ATOM 376 C CYS A 25 -0.596 -3.858 0.053 1.00 0.00 C ATOM 377 O CYS A 25 -0.905 -5.004 -0.203 1.00 0.00 O ATOM 378 CB CYS A 25 -2.491 -3.654 1.663 1.00 0.00 C ATOM 379 SG CYS A 25 -1.639 -3.913 3.238 1.00 0.00 S ATOM 0 H CYS A 25 -3.397 -2.440 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.029 -2.138 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.413 -3.096 1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.771 -4.613 1.227 1.00 0.00 H new ATOM 384 N ILE A 26 0.586 -3.394 -0.222 1.00 0.00 N ATOM 385 CA ILE A 26 1.604 -4.270 -0.866 1.00 0.00 C ATOM 386 C ILE A 26 2.556 -4.809 0.211 1.00 0.00 C ATOM 387 O ILE A 26 3.058 -4.071 1.034 1.00 0.00 O ATOM 388 CB ILE A 26 2.360 -3.456 -1.942 1.00 0.00 C ATOM 389 CG1 ILE A 26 2.104 -4.085 -3.314 1.00 0.00 C ATOM 390 CG2 ILE A 26 3.873 -3.434 -1.678 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.603 -4.313 -3.499 1.00 0.00 C ATOM 0 H ILE A 26 0.895 -2.441 -0.029 1.00 0.00 H new ATOM 0 HA ILE A 26 1.130 -5.121 -1.355 1.00 0.00 H new ATOM 0 HB ILE A 26 1.994 -2.430 -1.910 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.483 -3.433 -4.101 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.639 -5.031 -3.398 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.369 -2.853 -2.455 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.066 -2.980 -0.706 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.259 -4.454 -1.685 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.421 -4.761 -4.476 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.238 -4.982 -2.719 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.079 -3.359 -3.434 1.00 0.00 H new ATOM 403 N CYS A 27 2.802 -6.090 0.211 1.00 0.00 N ATOM 404 CA CYS A 27 3.714 -6.673 1.234 1.00 0.00 C ATOM 405 C CYS A 27 5.025 -7.095 0.574 1.00 0.00 C ATOM 406 O CYS A 27 5.321 -6.730 -0.547 1.00 0.00 O ATOM 407 CB CYS A 27 3.054 -7.898 1.869 1.00 0.00 C ATOM 408 SG CYS A 27 1.429 -7.440 2.517 1.00 0.00 S ATOM 0 H CYS A 27 2.411 -6.758 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 27 3.916 -5.926 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.952 -8.693 1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.681 -8.287 2.671 1.00 0.00 H new ATOM 413 N SER A 28 5.812 -7.867 1.268 1.00 0.00 N ATOM 414 CA SER A 28 7.110 -8.328 0.702 1.00 0.00 C ATOM 415 C SER A 28 6.961 -9.767 0.209 1.00 0.00 C ATOM 416 O SER A 28 7.872 -10.565 0.302 1.00 0.00 O ATOM 417 CB SER A 28 8.176 -8.281 1.786 1.00 0.00 C ATOM 418 OG SER A 28 9.071 -7.210 1.524 1.00 0.00 O ATOM 0 H SER A 28 5.610 -8.201 2.210 1.00 0.00 H new ATOM 0 HA SER A 28 7.399 -7.681 -0.127 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.711 -8.149 2.763 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.720 -9.225 1.817 1.00 0.00 H new ATOM 0 HG SER A 28 9.757 -7.178 2.223 1.00 0.00 H new ATOM 424 N ILE A 29 5.815 -10.096 -0.309 1.00 0.00 N ATOM 425 CA ILE A 29 5.572 -11.467 -0.816 1.00 0.00 C ATOM 426 C ILE A 29 6.016 -12.512 0.217 1.00 0.00 C ATOM 427 O ILE A 29 6.234 -13.664 -0.102 1.00 0.00 O ATOM 428 CB ILE A 29 6.305 -11.641 -2.148 1.00 0.00 C ATOM 429 CG1 ILE A 29 5.517 -12.627 -2.998 1.00 0.00 C ATOM 430 CG2 ILE A 29 7.742 -12.144 -1.946 1.00 0.00 C ATOM 431 CD1 ILE A 29 6.329 -13.013 -4.236 1.00 0.00 C ATOM 0 H ILE A 29 5.023 -9.460 -0.403 1.00 0.00 H new ATOM 0 HA ILE A 29 4.505 -11.617 -0.982 1.00 0.00 H new ATOM 0 HB ILE A 29 6.374 -10.674 -2.646 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.282 -13.517 -2.414 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.568 -12.184 -3.299 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.228 -12.255 -2.915 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.297 -11.427 -1.341 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.722 -13.108 -1.438 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.759 -13.719 -4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.541 -12.121 -4.825 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.267 -13.475 -3.927 1.00 0.00 H new ATOM 443 N MET A 30 6.129 -12.125 1.460 1.00 0.00 N ATOM 444 CA MET A 30 6.542 -13.100 2.509 1.00 0.00 C ATOM 445 C MET A 30 5.583 -13.012 3.700 1.00 0.00 C ATOM 446 O MET A 30 5.747 -13.696 4.691 1.00 0.00 O ATOM 447 CB MET A 30 7.963 -12.774 2.974 1.00 0.00 C ATOM 448 CG MET A 30 8.972 -13.442 2.038 1.00 0.00 C ATOM 449 SD MET A 30 10.411 -13.985 2.992 1.00 0.00 S ATOM 450 CE MET A 30 9.651 -15.451 3.733 1.00 0.00 C ATOM 0 H MET A 30 5.953 -11.177 1.793 1.00 0.00 H new ATOM 0 HA MET A 30 6.514 -14.109 2.097 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.116 -11.695 2.981 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.112 -13.123 3.996 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.511 -14.294 1.537 1.00 0.00 H new ATOM 0 HG3 MET A 30 9.280 -12.744 1.260 1.00 0.00 H new ATOM 0 HE1 MET A 30 9.775 -15.417 4.815 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.589 -15.472 3.490 1.00 0.00 H new ATOM 0 HE3 MET A 30 10.131 -16.347 3.341 1.00 0.00 H new ATOM 460 N GLY A 31 4.585 -12.175 3.614 1.00 0.00 N ATOM 461 CA GLY A 31 3.621 -12.045 4.743 1.00 0.00 C ATOM 462 C GLY A 31 4.076 -10.923 5.678 1.00 0.00 C ATOM 463 O GLY A 31 3.406 -10.589 6.635 1.00 0.00 O ATOM 0 H GLY A 31 4.396 -11.576 2.811 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.623 -11.831 4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.557 -12.985 5.291 1.00 0.00 H new ATOM 467 N THR A 32 5.212 -10.336 5.410 1.00 0.00 N ATOM 468 CA THR A 32 5.707 -9.235 6.284 1.00 0.00 C ATOM 469 C THR A 32 5.903 -7.970 5.447 1.00 0.00 C ATOM 470 O THR A 32 5.816 -7.996 4.237 1.00 0.00 O ATOM 471 CB THR A 32 7.044 -9.643 6.910 1.00 0.00 C ATOM 472 OG1 THR A 32 7.512 -10.834 6.290 1.00 0.00 O ATOM 473 CG2 THR A 32 6.857 -9.885 8.408 1.00 0.00 C ATOM 0 H THR A 32 5.818 -10.572 4.624 1.00 0.00 H new ATOM 0 HA THR A 32 4.980 -9.041 7.072 1.00 0.00 H new ATOM 0 HB THR A 32 7.772 -8.845 6.762 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.368 -11.095 6.688 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.810 -10.175 8.851 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.499 -8.971 8.882 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.129 -10.682 8.560 1.00 0.00 H new ATOM 481 N ASN A 33 6.171 -6.862 6.082 1.00 0.00 N ATOM 482 CA ASN A 33 6.375 -5.598 5.319 1.00 0.00 C ATOM 483 C ASN A 33 5.063 -5.181 4.651 1.00 0.00 C ATOM 484 O ASN A 33 5.058 -4.488 3.653 1.00 0.00 O ATOM 485 CB ASN A 33 7.447 -5.817 4.248 1.00 0.00 C ATOM 486 CG ASN A 33 8.561 -6.699 4.816 1.00 0.00 C ATOM 487 OD1 ASN A 33 8.453 -7.910 4.813 1.00 0.00 O ATOM 488 ND2 ASN A 33 9.634 -6.141 5.305 1.00 0.00 N ATOM 0 H ASN A 33 6.257 -6.777 7.095 1.00 0.00 H new ATOM 0 HA ASN A 33 6.697 -4.812 6.002 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.007 -6.288 3.369 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.855 -4.859 3.925 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.382 -6.721 5.685 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.725 -5.125 5.307 1.00 0.00 H new ATOM 495 N CYS A 34 3.950 -5.595 5.193 1.00 0.00 N ATOM 496 CA CYS A 34 2.640 -5.218 4.587 1.00 0.00 C ATOM 497 C CYS A 34 2.361 -3.741 4.864 1.00 0.00 C ATOM 498 O CYS A 34 2.256 -3.324 6.001 1.00 0.00 O ATOM 499 CB CYS A 34 1.529 -6.068 5.207 1.00 0.00 C ATOM 500 SG CYS A 34 1.585 -7.736 4.508 1.00 0.00 S ATOM 0 H CYS A 34 3.891 -6.177 6.028 1.00 0.00 H new ATOM 0 HA CYS A 34 2.673 -5.389 3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.651 -6.111 6.289 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.557 -5.613 5.013 1.00 0.00 H new ATOM 505 N GLU A 35 2.236 -2.940 3.840 1.00 0.00 N ATOM 506 CA GLU A 35 1.966 -1.501 4.068 1.00 0.00 C ATOM 507 C GLU A 35 1.183 -0.906 2.894 1.00 0.00 C ATOM 508 O GLU A 35 1.336 -1.312 1.759 1.00 0.00 O ATOM 509 CB GLU A 35 3.288 -0.744 4.214 1.00 0.00 C ATOM 510 CG GLU A 35 4.024 -1.219 5.467 1.00 0.00 C ATOM 511 CD GLU A 35 5.224 -0.308 5.731 1.00 0.00 C ATOM 512 OE1 GLU A 35 5.711 0.285 4.783 1.00 0.00 O ATOM 513 OE2 GLU A 35 5.635 -0.220 6.876 1.00 0.00 O ATOM 0 H GLU A 35 2.310 -3.223 2.863 1.00 0.00 H new ATOM 0 HA GLU A 35 1.375 -1.404 4.979 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.909 -0.906 3.333 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.098 0.328 4.277 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.350 -1.208 6.324 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.357 -2.249 5.337 1.00 0.00 H new ATOM 520 N CYS A 36 0.363 0.076 3.164 1.00 0.00 N ATOM 521 CA CYS A 36 -0.412 0.727 2.070 1.00 0.00 C ATOM 522 C CYS A 36 0.517 1.697 1.342 1.00 0.00 C ATOM 523 O CYS A 36 0.976 2.671 1.912 1.00 0.00 O ATOM 524 CB CYS A 36 -1.592 1.509 2.656 1.00 0.00 C ATOM 525 SG CYS A 36 -3.030 0.423 2.822 1.00 0.00 S ATOM 0 H CYS A 36 0.197 0.455 4.096 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.795 -0.030 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.321 1.919 3.629 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.836 2.353 2.011 1.00 0.00 H new ATOM 530 N LYS A 37 0.810 1.428 0.097 1.00 0.00 N ATOM 531 CA LYS A 37 1.723 2.320 -0.668 1.00 0.00 C ATOM 532 C LYS A 37 1.005 2.861 -1.908 1.00 0.00 C ATOM 533 O LYS A 37 0.008 2.317 -2.332 1.00 0.00 O ATOM 534 CB LYS A 37 2.943 1.516 -1.102 1.00 0.00 C ATOM 535 CG LYS A 37 4.011 1.574 -0.010 1.00 0.00 C ATOM 536 CD LYS A 37 4.674 0.202 0.128 1.00 0.00 C ATOM 537 CE LYS A 37 5.610 -0.033 -1.059 1.00 0.00 C ATOM 538 NZ LYS A 37 6.803 -0.804 -0.607 1.00 0.00 N ATOM 0 H LYS A 37 0.454 0.626 -0.423 1.00 0.00 H new ATOM 0 HA LYS A 37 2.028 3.157 -0.040 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.660 0.481 -1.293 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.341 1.915 -2.035 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.759 2.328 -0.257 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.561 1.870 0.938 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.233 0.149 1.062 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.914 -0.579 0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.088 -0.578 -1.845 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.920 0.921 -1.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.439 -0.964 -1.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.305 -0.267 0.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.498 -1.720 -0.220 1.00 0.00 H new ATOM 552 N PRO A 38 1.542 3.921 -2.457 1.00 0.00 N ATOM 553 CA PRO A 38 0.980 4.562 -3.654 1.00 0.00 C ATOM 554 C PRO A 38 1.342 3.762 -4.910 1.00 0.00 C ATOM 555 O PRO A 38 2.432 3.239 -5.030 1.00 0.00 O ATOM 556 CB PRO A 38 1.642 5.943 -3.669 1.00 0.00 C ATOM 557 CG PRO A 38 2.936 5.812 -2.834 1.00 0.00 C ATOM 558 CD PRO A 38 2.756 4.574 -1.938 1.00 0.00 C ATOM 0 HA PRO A 38 -0.108 4.621 -3.639 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.867 6.255 -4.689 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.979 6.697 -3.244 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.805 5.699 -3.482 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.101 6.706 -2.232 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.620 3.912 -1.997 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.640 4.854 -0.891 1.00 0.00 H new