USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 219 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 Set 1.1: A 10 CYS SG : rot -140:sc= -1.58! USER MOD Set 1.2: A 15 CYS SG : rot 130:sc= -0.653 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.0418 K(o=-3.6,f=-5.5) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -1.39! K(o=-3.6!,f=-4.9) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 2.21 K(o=2.2,f=-0.047) USER MOD Single : A 11 THR OG1 : rot -47:sc= 0.128 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.171 USER MOD Single : A 24 HIS : no HD1:sc= -0.951! X(o=-0.95!,f=-0.51) USER MOD Single : A 30 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000673) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.050 -3.966 -0.864 1.00 0.00 N ATOM 62 CA LYS A 6 4.778 -4.653 -0.969 1.00 0.00 C ATOM 63 C LYS A 6 4.141 -4.342 -2.317 1.00 0.00 C ATOM 64 O LYS A 6 4.380 -3.275 -2.885 1.00 0.00 O ATOM 65 CB LYS A 6 3.855 -4.217 0.172 1.00 0.00 C ATOM 66 CG LYS A 6 4.482 -4.373 1.551 1.00 0.00 C ATOM 67 CD LYS A 6 3.715 -5.364 2.405 1.00 0.00 C ATOM 68 CE LYS A 6 3.529 -4.849 3.826 1.00 0.00 C ATOM 69 NZ LYS A 6 4.520 -5.435 4.766 1.00 0.00 N ATOM 0 HA LYS A 6 4.938 -5.729 -0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.575 -3.174 0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.937 -4.803 0.130 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.515 -4.705 1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.508 -3.405 2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.741 -5.555 1.956 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.248 -6.315 2.428 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.621 -3.763 3.833 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.521 -5.085 4.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.358 -5.058 5.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.416 -6.470 4.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.481 -5.188 4.455 1.00 0.00 H new ATOM 83 N PRO A 7 3.326 -5.260 -2.856 1.00 0.00 N ATOM 84 CA PRO A 7 2.667 -5.056 -4.145 1.00 0.00 C ATOM 85 C PRO A 7 1.505 -4.084 -4.014 1.00 0.00 C ATOM 86 O PRO A 7 1.174 -3.347 -4.944 1.00 0.00 O ATOM 87 CB PRO A 7 2.178 -6.455 -4.520 1.00 0.00 C ATOM 88 CG PRO A 7 1.987 -7.162 -3.221 1.00 0.00 C ATOM 89 CD PRO A 7 2.958 -6.549 -2.242 1.00 0.00 C ATOM 0 HA PRO A 7 3.326 -4.623 -4.897 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.246 -6.409 -5.084 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.905 -6.972 -5.147 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.962 -7.052 -2.868 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.173 -8.230 -3.332 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.500 -6.407 -1.263 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.831 -7.185 -2.097 1.00 0.00 H new ATOM 97 N PHE A 8 0.953 -4.021 -2.810 1.00 0.00 N ATOM 98 CA PHE A 8 -0.114 -3.087 -2.499 1.00 0.00 C ATOM 99 C PHE A 8 0.480 -1.843 -1.856 1.00 0.00 C ATOM 100 O PHE A 8 0.040 -1.402 -0.795 1.00 0.00 O ATOM 101 CB PHE A 8 -1.137 -3.716 -1.544 1.00 0.00 C ATOM 102 CG PHE A 8 -1.831 -4.957 -2.043 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.396 -5.628 -3.174 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.914 -5.459 -1.351 1.00 0.00 C ATOM 105 CE1 PHE A 8 -2.030 -6.776 -3.603 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.557 -6.605 -1.773 1.00 0.00 C ATOM 107 CZ PHE A 8 -3.113 -7.266 -2.900 1.00 0.00 C ATOM 0 H PHE A 8 1.232 -4.613 -2.028 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.625 -2.825 -3.425 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.631 -3.958 -0.609 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.895 -2.968 -1.312 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.550 -5.248 -3.727 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.264 -4.948 -0.466 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.680 -7.290 -4.486 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.406 -6.984 -1.223 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.612 -8.165 -3.232 1.00 0.00 H new ATOM 117 N GLN A 9 1.538 -1.330 -2.463 1.00 0.00 N ATOM 118 CA GLN A 9 2.224 -0.161 -1.942 1.00 0.00 C ATOM 119 C GLN A 9 1.366 1.082 -2.135 1.00 0.00 C ATOM 120 O GLN A 9 0.739 1.259 -3.182 1.00 0.00 O ATOM 121 CB GLN A 9 3.567 0.020 -2.649 1.00 0.00 C ATOM 122 CG GLN A 9 4.739 0.179 -1.701 1.00 0.00 C ATOM 123 CD GLN A 9 5.545 1.432 -1.973 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.410 1.450 -2.848 1.00 0.00 O ATOM 125 NE2 GLN A 9 5.269 2.485 -1.223 1.00 0.00 N ATOM 0 H GLN A 9 1.941 -1.707 -3.321 1.00 0.00 H new ATOM 0 HA GLN A 9 2.401 -0.307 -0.876 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.747 -0.840 -3.294 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.512 0.896 -3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.371 0.204 -0.675 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.389 -0.692 -1.785 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.543 2.426 -0.509 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.782 3.356 -1.359 1.00 0.00 H new ATOM 134 N CYS A 10 1.392 1.970 -1.155 1.00 0.00 N ATOM 135 CA CYS A 10 0.689 3.232 -1.267 1.00 0.00 C ATOM 136 C CYS A 10 1.586 4.259 -1.943 1.00 0.00 C ATOM 137 O CYS A 10 2.677 4.562 -1.457 1.00 0.00 O ATOM 138 CB CYS A 10 0.234 3.740 0.107 1.00 0.00 C ATOM 139 SG CYS A 10 -0.479 5.415 0.055 1.00 0.00 S ATOM 0 H CYS A 10 1.892 1.839 -0.276 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.203 3.077 -1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.505 3.050 0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.085 3.736 0.788 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.080 6.089 1.092 1.00 0.00 H new ATOM 144 N THR A 11 1.161 4.721 -3.105 1.00 0.00 N ATOM 145 CA THR A 11 1.960 5.633 -3.908 1.00 0.00 C ATOM 146 C THR A 11 1.735 7.096 -3.504 1.00 0.00 C ATOM 147 O THR A 11 2.067 8.016 -4.255 1.00 0.00 O ATOM 148 CB THR A 11 1.662 5.431 -5.415 1.00 0.00 C ATOM 149 OG1 THR A 11 2.729 5.956 -6.214 1.00 0.00 O ATOM 150 CG2 THR A 11 0.346 6.083 -5.822 1.00 0.00 C ATOM 0 H THR A 11 0.260 4.478 -3.517 1.00 0.00 H new ATOM 0 HA THR A 11 3.009 5.402 -3.722 1.00 0.00 H new ATOM 0 HB THR A 11 1.577 4.358 -5.587 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.968 6.851 -5.893 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.173 5.919 -6.886 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.470 5.643 -5.249 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.393 7.154 -5.623 1.00 0.00 H new ATOM 158 N TRP A 12 1.287 7.321 -2.271 1.00 0.00 N ATOM 159 CA TRP A 12 1.164 8.681 -1.764 1.00 0.00 C ATOM 160 C TRP A 12 2.551 9.221 -1.419 1.00 0.00 C ATOM 161 O TRP A 12 3.294 8.585 -0.681 1.00 0.00 O ATOM 162 CB TRP A 12 0.246 8.729 -0.537 1.00 0.00 C ATOM 163 CG TRP A 12 -0.621 9.948 -0.505 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.400 11.095 0.195 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.852 10.134 -1.205 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.414 11.991 -0.040 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.320 11.422 -0.892 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.602 9.335 -2.069 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.506 11.929 -1.415 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.779 9.838 -2.585 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.223 11.126 -2.258 1.00 0.00 C ATOM 0 H TRP A 12 1.008 6.591 -1.616 1.00 0.00 H new ATOM 0 HA TRP A 12 0.716 9.306 -2.536 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.385 7.840 -0.527 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.854 8.698 0.367 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.448 11.274 0.840 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.481 12.928 0.356 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.268 8.342 -2.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.848 12.922 -1.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.369 9.228 -3.253 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.148 11.491 -2.679 1.00 0.00 H new ATOM 182 N PRO A 13 2.962 10.333 -2.048 1.00 0.00 N ATOM 183 CA PRO A 13 4.327 10.869 -1.909 1.00 0.00 C ATOM 184 C PRO A 13 4.699 11.207 -0.467 1.00 0.00 C ATOM 185 O PRO A 13 5.808 10.915 -0.017 1.00 0.00 O ATOM 186 CB PRO A 13 4.302 12.134 -2.769 1.00 0.00 C ATOM 187 CG PRO A 13 3.217 11.898 -3.760 1.00 0.00 C ATOM 188 CD PRO A 13 2.177 11.086 -3.043 1.00 0.00 C ATOM 0 HA PRO A 13 5.074 10.138 -2.217 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.101 13.019 -2.165 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.260 12.296 -3.263 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.801 12.840 -4.116 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.594 11.366 -4.634 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.428 11.720 -2.568 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.646 10.421 -3.724 1.00 0.00 H new ATOM 196 N ASP A 14 3.782 11.848 0.241 1.00 0.00 N ATOM 197 CA ASP A 14 4.019 12.256 1.627 1.00 0.00 C ATOM 198 C ASP A 14 3.869 11.064 2.572 1.00 0.00 C ATOM 199 O ASP A 14 4.303 11.095 3.724 1.00 0.00 O ATOM 200 CB ASP A 14 3.032 13.376 2.006 1.00 0.00 C ATOM 201 CG ASP A 14 2.958 13.647 3.496 1.00 0.00 C ATOM 202 OD1 ASP A 14 3.828 14.379 4.018 1.00 0.00 O ATOM 203 OD2 ASP A 14 2.022 13.145 4.152 1.00 0.00 O ATOM 0 H ASP A 14 2.861 12.100 -0.119 1.00 0.00 H new ATOM 0 HA ASP A 14 5.038 12.631 1.720 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.323 14.293 1.493 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.039 13.110 1.645 1.00 0.00 H new ATOM 208 N CYS A 15 3.244 10.014 2.072 1.00 0.00 N ATOM 209 CA CYS A 15 2.958 8.839 2.864 1.00 0.00 C ATOM 210 C CYS A 15 3.985 7.728 2.616 1.00 0.00 C ATOM 211 O CYS A 15 4.821 7.447 3.477 1.00 0.00 O ATOM 212 CB CYS A 15 1.546 8.377 2.523 1.00 0.00 C ATOM 213 SG CYS A 15 1.042 6.803 3.259 1.00 0.00 S ATOM 0 H CYS A 15 2.922 9.955 1.106 1.00 0.00 H new ATOM 0 HA CYS A 15 3.025 9.083 3.924 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.844 9.148 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.461 8.295 1.439 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.112 6.945 3.840 1.00 0.00 H new ATOM 218 N ASP A 16 3.909 7.115 1.434 1.00 0.00 N ATOM 219 CA ASP A 16 4.808 6.029 1.037 1.00 0.00 C ATOM 220 C ASP A 16 4.607 4.814 1.930 1.00 0.00 C ATOM 221 O ASP A 16 5.534 4.344 2.593 1.00 0.00 O ATOM 222 CB ASP A 16 6.266 6.480 1.062 1.00 0.00 C ATOM 223 CG ASP A 16 7.167 5.630 0.182 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.654 4.770 -0.565 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.402 5.821 0.235 1.00 0.00 O ATOM 0 H ASP A 16 3.220 7.358 0.722 1.00 0.00 H new ATOM 0 HA ASP A 16 4.563 5.750 0.012 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.325 7.519 0.736 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.633 6.446 2.088 1.00 0.00 H new ATOM 230 N ARG A 17 3.379 4.323 1.953 1.00 0.00 N ATOM 231 CA ARG A 17 3.033 3.163 2.756 1.00 0.00 C ATOM 232 C ARG A 17 3.073 1.909 1.898 1.00 0.00 C ATOM 233 O ARG A 17 3.364 1.976 0.705 1.00 0.00 O ATOM 234 CB ARG A 17 1.648 3.347 3.387 1.00 0.00 C ATOM 235 CG ARG A 17 1.696 3.714 4.862 1.00 0.00 C ATOM 236 CD ARG A 17 2.837 4.672 5.163 1.00 0.00 C ATOM 237 NE ARG A 17 3.799 4.094 6.102 1.00 0.00 N ATOM 238 CZ ARG A 17 5.065 4.493 6.221 1.00 0.00 C ATOM 239 NH1 ARG A 17 5.530 5.479 5.464 1.00 0.00 N ATOM 240 NH2 ARG A 17 5.865 3.902 7.099 1.00 0.00 N ATOM 0 H ARG A 17 2.601 4.713 1.421 1.00 0.00 H new ATOM 0 HA ARG A 17 3.761 3.056 3.560 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.111 4.125 2.845 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.078 2.425 3.269 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.750 4.170 5.155 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.812 2.810 5.459 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.347 4.933 4.235 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.435 5.597 5.577 1.00 0.00 H new ATOM 0 HE ARG A 17 3.480 3.336 6.705 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.918 5.935 4.788 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.500 5.781 5.559 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.511 3.143 7.682 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.834 4.206 7.191 1.00 0.00 H new ATOM 254 N SER A 18 2.839 0.762 2.503 1.00 0.00 N ATOM 255 CA SER A 18 2.918 -0.495 1.783 1.00 0.00 C ATOM 256 C SER A 18 2.047 -1.547 2.454 1.00 0.00 C ATOM 257 O SER A 18 2.111 -1.731 3.672 1.00 0.00 O ATOM 258 CB SER A 18 4.371 -0.956 1.736 1.00 0.00 C ATOM 259 OG SER A 18 5.073 -0.550 2.903 1.00 0.00 O ATOM 0 H SER A 18 2.593 0.673 3.489 1.00 0.00 H new ATOM 0 HA SER A 18 2.552 -0.352 0.766 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.409 -2.041 1.644 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.858 -0.544 0.852 1.00 0.00 H new ATOM 0 HG SER A 18 6.002 -0.859 2.850 1.00 0.00 H new ATOM 265 N PHE A 19 1.148 -2.152 1.692 1.00 0.00 N ATOM 266 CA PHE A 19 0.191 -3.073 2.273 1.00 0.00 C ATOM 267 C PHE A 19 0.245 -4.437 1.616 1.00 0.00 C ATOM 268 O PHE A 19 0.723 -4.590 0.495 1.00 0.00 O ATOM 269 CB PHE A 19 -1.229 -2.516 2.152 1.00 0.00 C ATOM 270 CG PHE A 19 -1.489 -1.333 3.037 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.040 -0.071 2.681 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.182 -1.484 4.225 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.267 1.016 3.495 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.415 -0.399 5.046 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.954 0.856 4.678 1.00 0.00 C ATOM 0 H PHE A 19 1.063 -2.023 0.684 1.00 0.00 H new ATOM 0 HA PHE A 19 0.458 -3.187 3.324 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.411 -2.231 1.116 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.941 -3.304 2.395 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.505 0.062 1.752 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.544 -2.460 4.513 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.907 1.992 3.206 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.955 -0.527 5.973 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.133 1.707 5.318 1.00 0.00 H new ATOM 285 N SER A 20 -0.345 -5.400 2.294 1.00 0.00 N ATOM 286 CA SER A 20 -0.549 -6.722 1.740 1.00 0.00 C ATOM 287 C SER A 20 -2.048 -6.994 1.701 1.00 0.00 C ATOM 288 O SER A 20 -2.525 -7.887 1.001 1.00 0.00 O ATOM 289 CB SER A 20 0.167 -7.764 2.596 1.00 0.00 C ATOM 290 OG SER A 20 0.265 -7.326 3.944 1.00 0.00 O ATOM 0 H SER A 20 -0.697 -5.288 3.245 1.00 0.00 H new ATOM 0 HA SER A 20 -0.138 -6.779 0.732 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.373 -8.710 2.554 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.164 -7.948 2.195 1.00 0.00 H new ATOM 0 HG SER A 20 0.725 -8.008 4.477 1.00 0.00 H new ATOM 296 N ARG A 21 -2.781 -6.163 2.440 1.00 0.00 N ATOM 297 CA ARG A 21 -4.233 -6.234 2.517 1.00 0.00 C ATOM 298 C ARG A 21 -4.868 -5.167 1.644 1.00 0.00 C ATOM 299 O ARG A 21 -4.686 -3.966 1.876 1.00 0.00 O ATOM 300 CB ARG A 21 -4.711 -6.054 3.966 1.00 0.00 C ATOM 301 CG ARG A 21 -3.658 -6.386 5.010 1.00 0.00 C ATOM 302 CD ARG A 21 -2.760 -5.192 5.297 1.00 0.00 C ATOM 303 NE ARG A 21 -2.502 -4.994 6.722 1.00 0.00 N ATOM 304 CZ ARG A 21 -1.667 -5.743 7.447 1.00 0.00 C ATOM 305 NH1 ARG A 21 -1.005 -6.752 6.886 1.00 0.00 N ATOM 306 NH2 ARG A 21 -1.492 -5.470 8.733 1.00 0.00 N ATOM 0 H ARG A 21 -2.377 -5.416 3.006 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.536 -7.218 2.160 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.034 -5.022 4.106 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.584 -6.686 4.131 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.146 -6.705 5.931 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.052 -7.223 4.663 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.811 -5.326 4.778 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.221 -4.292 4.890 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.992 -4.234 7.194 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.133 -6.958 5.895 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.369 -7.319 7.447 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.994 -4.692 9.162 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.856 -6.038 9.293 1.00 0.00 H new ATOM 320 N SER A 22 -5.633 -5.605 0.667 1.00 0.00 N ATOM 321 CA SER A 22 -6.305 -4.696 -0.251 1.00 0.00 C ATOM 322 C SER A 22 -7.404 -3.909 0.459 1.00 0.00 C ATOM 323 O SER A 22 -7.631 -2.742 0.158 1.00 0.00 O ATOM 324 CB SER A 22 -6.896 -5.484 -1.416 1.00 0.00 C ATOM 325 OG SER A 22 -6.775 -6.879 -1.187 1.00 0.00 O ATOM 0 H SER A 22 -5.809 -6.593 0.483 1.00 0.00 H new ATOM 0 HA SER A 22 -5.570 -3.985 -0.628 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.946 -5.221 -1.545 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.384 -5.216 -2.340 1.00 0.00 H new ATOM 0 HG SER A 22 -7.160 -7.369 -1.943 1.00 0.00 H new ATOM 331 N ASP A 23 -8.038 -4.533 1.444 1.00 0.00 N ATOM 332 CA ASP A 23 -9.126 -3.895 2.186 1.00 0.00 C ATOM 333 C ASP A 23 -8.586 -2.894 3.190 1.00 0.00 C ATOM 334 O ASP A 23 -9.324 -2.069 3.725 1.00 0.00 O ATOM 335 CB ASP A 23 -9.987 -4.952 2.883 1.00 0.00 C ATOM 336 CG ASP A 23 -9.610 -5.174 4.339 1.00 0.00 C ATOM 337 OD1 ASP A 23 -8.531 -5.753 4.596 1.00 0.00 O ATOM 338 OD2 ASP A 23 -10.395 -4.781 5.233 1.00 0.00 O ATOM 0 H ASP A 23 -7.820 -5.481 1.750 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.751 -3.352 1.477 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.033 -4.651 2.828 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.898 -5.895 2.344 1.00 0.00 H new ATOM 343 N HIS A 24 -7.279 -2.887 3.332 1.00 0.00 N ATOM 344 CA HIS A 24 -6.681 -1.903 4.210 1.00 0.00 C ATOM 345 C HIS A 24 -6.132 -0.730 3.433 1.00 0.00 C ATOM 346 O HIS A 24 -6.405 0.414 3.767 1.00 0.00 O ATOM 347 CB HIS A 24 -5.615 -2.506 5.117 1.00 0.00 C ATOM 348 CG HIS A 24 -5.999 -2.360 6.549 1.00 0.00 C ATOM 349 ND1 HIS A 24 -5.114 -2.387 7.602 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.219 -2.169 7.088 1.00 0.00 C ATOM 351 CE1 HIS A 24 -5.781 -2.223 8.731 1.00 0.00 C ATOM 352 NE2 HIS A 24 -7.059 -2.087 8.443 1.00 0.00 N ATOM 0 H HIS A 24 -6.630 -3.525 2.871 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.479 -1.536 4.855 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.480 -3.561 4.877 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.659 -2.014 4.940 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.152 -2.094 6.549 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.351 -2.204 9.722 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -7.808 -1.944 9.121 1.00 0.00 H new ATOM 361 N LEU A 25 -5.411 -1.012 2.371 1.00 0.00 N ATOM 362 CA LEU A 25 -4.834 0.033 1.549 1.00 0.00 C ATOM 363 C LEU A 25 -5.892 0.730 0.695 1.00 0.00 C ATOM 364 O LEU A 25 -5.746 1.907 0.381 1.00 0.00 O ATOM 365 CB LEU A 25 -3.769 -0.585 0.644 1.00 0.00 C ATOM 366 CG LEU A 25 -3.516 0.140 -0.672 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.315 1.061 -0.539 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.310 -0.863 -1.797 1.00 0.00 C ATOM 0 H LEU A 25 -5.208 -1.960 2.054 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.392 0.784 2.204 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.831 -0.632 1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.059 -1.612 0.422 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.388 0.747 -0.915 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.143 1.574 -1.485 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.505 1.796 0.243 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.434 0.475 -0.279 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.130 -0.330 -2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.452 -1.495 -1.569 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.200 -1.484 -1.899 1.00 0.00 H new ATOM 380 N ALA A 26 -7.026 0.079 0.458 1.00 0.00 N ATOM 381 CA ALA A 26 -8.123 0.738 -0.241 1.00 0.00 C ATOM 382 C ALA A 26 -8.832 1.738 0.670 1.00 0.00 C ATOM 383 O ALA A 26 -9.204 2.827 0.237 1.00 0.00 O ATOM 384 CB ALA A 26 -9.115 -0.283 -0.778 1.00 0.00 C ATOM 0 H ALA A 26 -7.208 -0.886 0.734 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.699 1.284 -1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.924 0.233 -1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.608 -0.952 -1.473 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.525 -0.862 0.049 1.00 0.00 H new ATOM 390 N LEU A 27 -8.966 1.394 1.946 1.00 0.00 N ATOM 391 CA LEU A 27 -9.590 2.299 2.905 1.00 0.00 C ATOM 392 C LEU A 27 -8.585 3.353 3.352 1.00 0.00 C ATOM 393 O LEU A 27 -8.916 4.530 3.497 1.00 0.00 O ATOM 394 CB LEU A 27 -10.170 1.522 4.102 1.00 0.00 C ATOM 395 CG LEU A 27 -9.306 1.449 5.372 1.00 0.00 C ATOM 396 CD1 LEU A 27 -9.644 2.588 6.326 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.505 0.114 6.067 1.00 0.00 C ATOM 0 H LEU A 27 -8.655 0.505 2.338 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.424 2.807 2.420 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.126 1.974 4.368 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.379 0.503 3.775 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.261 1.545 5.077 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.020 2.514 7.216 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.461 3.542 5.832 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.694 2.523 6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.888 0.075 6.964 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.553 -0.000 6.343 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.217 -0.693 5.394 1.00 0.00 H new ATOM 409 N HIS A 28 -7.338 2.932 3.483 1.00 0.00 N ATOM 410 CA HIS A 28 -6.254 3.827 3.846 1.00 0.00 C ATOM 411 C HIS A 28 -6.060 4.898 2.769 1.00 0.00 C ATOM 412 O HIS A 28 -5.630 6.014 3.052 1.00 0.00 O ATOM 413 CB HIS A 28 -4.974 3.002 4.055 1.00 0.00 C ATOM 414 CG HIS A 28 -3.697 3.773 3.960 1.00 0.00 C ATOM 415 ND1 HIS A 28 -3.041 4.289 5.042 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.961 4.113 2.873 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.951 4.918 4.590 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.854 4.846 3.272 1.00 0.00 N ATOM 0 H HIS A 28 -7.050 1.964 3.341 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.496 4.343 4.775 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.022 2.529 5.036 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.952 2.201 3.316 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.330 4.209 6.017 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.201 3.853 1.853 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.237 5.423 5.223 1.00 0.00 H new ATOM 426 N ARG A 29 -6.353 4.540 1.527 1.00 0.00 N ATOM 427 CA ARG A 29 -6.144 5.445 0.411 1.00 0.00 C ATOM 428 C ARG A 29 -7.378 6.299 0.137 1.00 0.00 C ATOM 429 O ARG A 29 -7.266 7.402 -0.394 1.00 0.00 O ATOM 430 CB ARG A 29 -5.746 4.657 -0.834 1.00 0.00 C ATOM 431 CG ARG A 29 -4.248 4.407 -0.919 1.00 0.00 C ATOM 432 CD ARG A 29 -3.773 4.320 -2.358 1.00 0.00 C ATOM 433 NE ARG A 29 -3.140 5.560 -2.812 1.00 0.00 N ATOM 434 CZ ARG A 29 -3.338 6.093 -4.019 1.00 0.00 C ATOM 435 NH1 ARG A 29 -4.220 5.549 -4.851 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.663 7.178 -4.388 1.00 0.00 N ATOM 0 H ARG A 29 -6.735 3.630 1.269 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.334 6.124 0.676 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.270 3.701 -0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.070 5.201 -1.722 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.716 5.209 -0.408 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.004 3.481 -0.399 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.065 3.497 -2.455 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.620 4.090 -3.004 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.512 6.043 -2.169 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.747 4.723 -4.567 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.370 5.958 -5.773 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.993 7.604 -3.748 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.816 7.584 -5.311 1.00 0.00 H new ATOM 450 N LYS A 30 -8.548 5.820 0.540 1.00 0.00 N ATOM 451 CA LYS A 30 -9.778 6.570 0.329 1.00 0.00 C ATOM 452 C LYS A 30 -9.847 7.765 1.280 1.00 0.00 C ATOM 453 O LYS A 30 -10.382 8.821 0.935 1.00 0.00 O ATOM 454 CB LYS A 30 -10.997 5.649 0.493 1.00 0.00 C ATOM 455 CG LYS A 30 -11.917 5.994 1.655 1.00 0.00 C ATOM 456 CD LYS A 30 -11.934 4.880 2.686 1.00 0.00 C ATOM 457 CE LYS A 30 -13.352 4.449 3.026 1.00 0.00 C ATOM 458 NZ LYS A 30 -14.004 3.715 1.910 1.00 0.00 N ATOM 0 H LYS A 30 -8.670 4.923 1.011 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.785 6.958 -0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.578 5.673 -0.429 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.645 4.625 0.621 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.586 6.922 2.122 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.927 6.167 1.284 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.375 4.025 2.307 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.429 5.215 3.592 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.333 3.815 3.912 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.946 5.328 3.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.962 3.428 2.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.063 4.333 1.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.444 2.870 1.677 1.00 0.00 H new ATOM 472 N ARG A 31 -9.239 7.614 2.450 1.00 0.00 N ATOM 473 CA ARG A 31 -9.201 8.687 3.440 1.00 0.00 C ATOM 474 C ARG A 31 -8.082 9.681 3.132 1.00 0.00 C ATOM 475 O ARG A 31 -8.021 10.759 3.726 1.00 0.00 O ATOM 476 CB ARG A 31 -9.021 8.112 4.850 1.00 0.00 C ATOM 477 CG ARG A 31 -7.806 7.213 4.997 1.00 0.00 C ATOM 478 CD ARG A 31 -7.188 7.326 6.379 1.00 0.00 C ATOM 479 NE ARG A 31 -5.998 8.177 6.380 1.00 0.00 N ATOM 480 CZ ARG A 31 -5.145 8.275 7.401 1.00 0.00 C ATOM 481 NH1 ARG A 31 -5.304 7.524 8.485 1.00 0.00 N ATOM 482 NH2 ARG A 31 -4.113 9.108 7.321 1.00 0.00 N ATOM 0 H ARG A 31 -8.764 6.758 2.738 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.152 9.217 3.394 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.940 8.935 5.560 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.914 7.547 5.118 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.094 6.178 4.811 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.064 7.478 4.244 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.924 7.732 7.073 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.923 6.332 6.740 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.808 8.732 5.545 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.082 6.867 8.541 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.648 7.604 9.262 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.975 9.670 6.481 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.459 9.186 8.100 1.00 0.00 H new ATOM 496 N HIS A 32 -7.227 9.330 2.173 1.00 0.00 N ATOM 497 CA HIS A 32 -6.121 10.188 1.761 1.00 0.00 C ATOM 498 C HIS A 32 -6.641 11.411 1.020 1.00 0.00 C ATOM 499 O HIS A 32 -6.006 12.467 1.008 1.00 0.00 O ATOM 500 CB HIS A 32 -5.182 9.417 0.835 1.00 0.00 C ATOM 501 CG HIS A 32 -3.938 8.895 1.481 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.115 9.624 2.312 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.367 7.677 1.364 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.085 8.831 2.665 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.201 7.636 2.114 1.00 0.00 N ATOM 0 H HIS A 32 -7.282 8.448 1.663 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.586 10.507 2.656 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.729 8.578 0.406 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.897 10.068 0.008 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.758 6.860 0.776 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.274 9.132 3.311 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.564 6.846 2.219 1.00 0.00 H new