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 -147:sc= -2.1! USER MOD Set 1.2: A 15 CYS SG : rot 140:sc= -4.49! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.174 K(o=-7.4,f=-9.1) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -0.652 K(o=-7.4,f=-9.1) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 2.37 K(o=2.4,f=-0.16) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.967 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0184 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.4 F(o=-1.4,f=-0.4) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.068 -3.570 -0.607 1.00 0.00 N ATOM 62 CA LYS A 6 4.946 -4.487 -0.696 1.00 0.00 C ATOM 63 C LYS A 6 4.272 -4.331 -2.055 1.00 0.00 C ATOM 64 O LYS A 6 4.398 -3.285 -2.690 1.00 0.00 O ATOM 65 CB LYS A 6 3.960 -4.198 0.435 1.00 0.00 C ATOM 66 CG LYS A 6 4.553 -4.392 1.823 1.00 0.00 C ATOM 67 CD LYS A 6 3.887 -5.539 2.563 1.00 0.00 C ATOM 68 CE LYS A 6 3.209 -5.062 3.839 1.00 0.00 C ATOM 69 NZ LYS A 6 4.182 -4.803 4.934 1.00 0.00 N ATOM 0 HA LYS A 6 5.296 -5.514 -0.596 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.603 -3.172 0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.093 -4.849 0.325 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.622 -4.586 1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.440 -3.473 2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.151 -6.013 1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.632 -6.297 2.807 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.649 -4.150 3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.488 -5.811 4.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.673 -4.480 5.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.699 -5.678 5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.855 -4.069 4.634 1.00 0.00 H new ATOM 83 N PRO A 7 3.542 -5.357 -2.523 1.00 0.00 N ATOM 84 CA PRO A 7 2.875 -5.307 -3.823 1.00 0.00 C ATOM 85 C PRO A 7 1.651 -4.405 -3.779 1.00 0.00 C ATOM 86 O PRO A 7 1.181 -3.905 -4.802 1.00 0.00 O ATOM 87 CB PRO A 7 2.480 -6.763 -4.078 1.00 0.00 C ATOM 88 CG PRO A 7 2.349 -7.376 -2.725 1.00 0.00 C ATOM 89 CD PRO A 7 3.277 -6.620 -1.808 1.00 0.00 C ATOM 0 HA PRO A 7 3.509 -4.896 -4.609 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.543 -6.826 -4.631 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.235 -7.278 -4.672 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.320 -7.312 -2.371 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.612 -8.434 -2.753 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.817 -6.439 -0.837 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.197 -7.175 -1.626 1.00 0.00 H new ATOM 97 N PHE A 8 1.166 -4.173 -2.571 1.00 0.00 N ATOM 98 CA PHE A 8 0.035 -3.290 -2.347 1.00 0.00 C ATOM 99 C PHE A 8 0.534 -1.988 -1.736 1.00 0.00 C ATOM 100 O PHE A 8 0.087 -1.573 -0.666 1.00 0.00 O ATOM 101 CB PHE A 8 -0.991 -3.941 -1.408 1.00 0.00 C ATOM 102 CG PHE A 8 -1.619 -5.222 -1.904 1.00 0.00 C ATOM 103 CD1 PHE A 8 -0.984 -6.037 -2.825 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.841 -5.625 -1.404 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.553 -7.218 -3.240 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.422 -6.805 -1.817 1.00 0.00 C ATOM 107 CZ PHE A 8 -2.775 -7.609 -2.734 1.00 0.00 C ATOM 0 H PHE A 8 1.544 -4.590 -1.721 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.453 -3.094 -3.302 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.504 -4.143 -0.454 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.786 -3.221 -1.214 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.025 -5.740 -3.224 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.349 -5.007 -0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.043 -7.839 -3.962 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.383 -7.100 -1.423 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.223 -8.538 -3.053 1.00 0.00 H new ATOM 117 N GLN A 9 1.552 -1.410 -2.355 1.00 0.00 N ATOM 118 CA GLN A 9 2.174 -0.207 -1.831 1.00 0.00 C ATOM 119 C GLN A 9 1.278 1.006 -2.057 1.00 0.00 C ATOM 120 O GLN A 9 0.738 1.194 -3.150 1.00 0.00 O ATOM 121 CB GLN A 9 3.531 0.022 -2.498 1.00 0.00 C ATOM 122 CG GLN A 9 4.658 0.301 -1.518 1.00 0.00 C ATOM 123 CD GLN A 9 5.353 1.619 -1.791 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.145 1.732 -2.725 1.00 0.00 O ATOM 125 NE2 GLN A 9 5.056 2.625 -0.987 1.00 0.00 N ATOM 0 H GLN A 9 1.964 -1.756 -3.221 1.00 0.00 H new ATOM 0 HA GLN A 9 2.320 -0.339 -0.759 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.787 -0.856 -3.091 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.448 0.860 -3.190 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.259 0.308 -0.504 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.387 -0.508 -1.568 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.393 2.489 -0.224 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.489 3.537 -1.130 1.00 0.00 H new ATOM 134 N CYS A 10 1.219 1.875 -1.061 1.00 0.00 N ATOM 135 CA CYS A 10 0.508 3.131 -1.194 1.00 0.00 C ATOM 136 C CYS A 10 1.357 4.102 -2.004 1.00 0.00 C ATOM 137 O CYS A 10 2.523 4.338 -1.688 1.00 0.00 O ATOM 138 CB CYS A 10 0.179 3.725 0.184 1.00 0.00 C ATOM 139 SG CYS A 10 -0.352 5.466 0.121 1.00 0.00 S ATOM 0 H CYS A 10 1.657 1.731 -0.151 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.435 2.953 -1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.608 3.131 0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.058 3.645 0.824 1.00 0.00 H new ATOM 0 HG CYS A 10 0.051 6.082 1.193 1.00 0.00 H new ATOM 144 N THR A 11 0.801 4.591 -3.099 1.00 0.00 N ATOM 145 CA THR A 11 1.533 5.458 -4.004 1.00 0.00 C ATOM 146 C THR A 11 1.392 6.933 -3.614 1.00 0.00 C ATOM 147 O THR A 11 1.605 7.825 -4.436 1.00 0.00 O ATOM 148 CB THR A 11 1.061 5.249 -5.456 1.00 0.00 C ATOM 149 OG1 THR A 11 0.519 3.927 -5.600 1.00 0.00 O ATOM 150 CG2 THR A 11 2.212 5.435 -6.436 1.00 0.00 C ATOM 0 H THR A 11 -0.160 4.401 -3.383 1.00 0.00 H new ATOM 0 HA THR A 11 2.587 5.190 -3.929 1.00 0.00 H new ATOM 0 HB THR A 11 0.294 5.991 -5.678 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.218 3.796 -6.523 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.852 5.282 -7.453 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.612 6.445 -6.340 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.997 4.712 -6.216 1.00 0.00 H new ATOM 158 N TRP A 12 1.122 7.193 -2.340 1.00 0.00 N ATOM 159 CA TRP A 12 1.064 8.559 -1.848 1.00 0.00 C ATOM 160 C TRP A 12 2.480 9.073 -1.601 1.00 0.00 C ATOM 161 O TRP A 12 3.287 8.384 -0.986 1.00 0.00 O ATOM 162 CB TRP A 12 0.238 8.623 -0.564 1.00 0.00 C ATOM 163 CG TRP A 12 -0.555 9.884 -0.416 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.300 10.906 0.446 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.739 10.250 -1.132 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.239 11.895 0.299 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.137 11.514 -0.659 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.500 9.639 -2.130 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.260 12.175 -1.146 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.616 10.294 -2.613 1.00 0.00 C ATOM 171 CH2 TRP A 12 -3.988 11.551 -2.120 1.00 0.00 C ATOM 0 H TRP A 12 0.941 6.479 -1.635 1.00 0.00 H new ATOM 0 HA TRP A 12 0.583 9.191 -2.595 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.443 7.772 -0.539 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.906 8.523 0.292 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.523 10.934 1.145 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.263 12.772 0.820 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.221 8.670 -2.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.546 13.146 -0.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.212 9.829 -3.384 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.867 12.037 -2.517 1.00 0.00 H new ATOM 182 N PRO A 13 2.843 10.222 -2.188 1.00 0.00 N ATOM 183 CA PRO A 13 4.217 10.747 -2.130 1.00 0.00 C ATOM 184 C PRO A 13 4.671 11.085 -0.713 1.00 0.00 C ATOM 185 O PRO A 13 5.801 10.790 -0.322 1.00 0.00 O ATOM 186 CB PRO A 13 4.155 12.019 -2.979 1.00 0.00 C ATOM 187 CG PRO A 13 2.978 11.828 -3.870 1.00 0.00 C ATOM 188 CD PRO A 13 1.986 11.030 -3.071 1.00 0.00 C ATOM 0 HA PRO A 13 4.935 10.008 -2.485 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.038 12.905 -2.355 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.070 12.154 -3.556 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.556 12.787 -4.172 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.259 11.302 -4.782 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.315 11.674 -2.503 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.363 10.405 -3.710 1.00 0.00 H new ATOM 196 N ASP A 14 3.810 11.760 0.034 1.00 0.00 N ATOM 197 CA ASP A 14 4.155 12.200 1.383 1.00 0.00 C ATOM 198 C ASP A 14 3.956 11.073 2.398 1.00 0.00 C ATOM 199 O ASP A 14 4.516 11.102 3.496 1.00 0.00 O ATOM 200 CB ASP A 14 3.327 13.438 1.760 1.00 0.00 C ATOM 201 CG ASP A 14 2.456 13.244 2.988 1.00 0.00 C ATOM 202 OD1 ASP A 14 2.930 13.523 4.109 1.00 0.00 O ATOM 203 OD2 ASP A 14 1.285 12.837 2.836 1.00 0.00 O ATOM 0 H ASP A 14 2.870 12.016 -0.267 1.00 0.00 H new ATOM 0 HA ASP A 14 5.211 12.471 1.400 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.002 14.276 1.934 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.693 13.710 0.916 1.00 0.00 H new ATOM 208 N CYS A 15 3.190 10.068 2.009 1.00 0.00 N ATOM 209 CA CYS A 15 2.907 8.938 2.873 1.00 0.00 C ATOM 210 C CYS A 15 3.881 7.788 2.600 1.00 0.00 C ATOM 211 O CYS A 15 4.738 7.484 3.433 1.00 0.00 O ATOM 212 CB CYS A 15 1.457 8.511 2.652 1.00 0.00 C ATOM 213 SG CYS A 15 0.993 6.906 3.365 1.00 0.00 S ATOM 0 H CYS A 15 2.750 10.013 1.091 1.00 0.00 H new ATOM 0 HA CYS A 15 3.041 9.223 3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.804 9.277 3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.266 8.481 1.579 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.198 6.988 3.880 1.00 0.00 H new ATOM 218 N ASP A 16 3.750 7.177 1.424 1.00 0.00 N ATOM 219 CA ASP A 16 4.622 6.081 0.993 1.00 0.00 C ATOM 220 C ASP A 16 4.500 4.886 1.928 1.00 0.00 C ATOM 221 O ASP A 16 5.481 4.417 2.509 1.00 0.00 O ATOM 222 CB ASP A 16 6.073 6.539 0.894 1.00 0.00 C ATOM 223 CG ASP A 16 6.916 5.640 0.008 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.365 4.996 -0.911 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.144 5.579 0.224 1.00 0.00 O ATOM 0 H ASP A 16 3.035 7.427 0.740 1.00 0.00 H new ATOM 0 HA ASP A 16 4.297 5.771 -0.000 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.102 7.556 0.504 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.509 6.568 1.893 1.00 0.00 H new ATOM 230 N ARG A 17 3.283 4.393 2.059 1.00 0.00 N ATOM 231 CA ARG A 17 3.008 3.237 2.893 1.00 0.00 C ATOM 232 C ARG A 17 3.023 1.976 2.039 1.00 0.00 C ATOM 233 O ARG A 17 3.110 2.054 0.818 1.00 0.00 O ATOM 234 CB ARG A 17 1.656 3.408 3.582 1.00 0.00 C ATOM 235 CG ARG A 17 1.779 3.730 5.053 1.00 0.00 C ATOM 236 CD ARG A 17 2.712 4.903 5.276 1.00 0.00 C ATOM 237 NE ARG A 17 2.597 5.426 6.627 1.00 0.00 N ATOM 238 CZ ARG A 17 2.852 6.690 6.964 1.00 0.00 C ATOM 239 NH1 ARG A 17 3.251 7.554 6.040 1.00 0.00 N ATOM 240 NH2 ARG A 17 2.708 7.087 8.224 1.00 0.00 N ATOM 0 H ARG A 17 2.461 4.779 1.594 1.00 0.00 H new ATOM 0 HA ARG A 17 3.777 3.147 3.660 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.100 4.204 3.087 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.076 2.493 3.463 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.795 3.960 5.462 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.151 2.858 5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.740 4.592 5.092 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.484 5.692 4.559 1.00 0.00 H new ATOM 0 HE ARG A 17 2.303 4.785 7.364 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.362 7.251 5.072 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.446 8.522 6.297 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.402 6.424 8.936 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.904 8.055 8.479 1.00 0.00 H new ATOM 254 N SER A 18 3.008 0.817 2.665 1.00 0.00 N ATOM 255 CA SER A 18 3.070 -0.428 1.924 1.00 0.00 C ATOM 256 C SER A 18 2.188 -1.482 2.575 1.00 0.00 C ATOM 257 O SER A 18 2.233 -1.677 3.789 1.00 0.00 O ATOM 258 CB SER A 18 4.517 -0.915 1.842 1.00 0.00 C ATOM 259 OG SER A 18 5.338 -0.251 2.794 1.00 0.00 O ATOM 0 H SER A 18 2.954 0.710 3.678 1.00 0.00 H new ATOM 0 HA SER A 18 2.701 -0.253 0.913 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.552 -1.991 2.015 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.906 -0.741 0.839 1.00 0.00 H new ATOM 0 HG SER A 18 6.257 -0.583 2.721 1.00 0.00 H new ATOM 265 N PHE A 19 1.302 -2.079 1.793 1.00 0.00 N ATOM 266 CA PHE A 19 0.331 -3.005 2.342 1.00 0.00 C ATOM 267 C PHE A 19 0.410 -4.366 1.681 1.00 0.00 C ATOM 268 O PHE A 19 1.006 -4.527 0.619 1.00 0.00 O ATOM 269 CB PHE A 19 -1.086 -2.457 2.164 1.00 0.00 C ATOM 270 CG PHE A 19 -1.395 -1.285 3.042 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.029 -0.007 2.663 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.040 -1.468 4.247 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.304 1.072 3.470 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.316 -0.395 5.064 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.947 0.880 4.678 1.00 0.00 C ATOM 0 H PHE A 19 1.237 -1.939 0.785 1.00 0.00 H new ATOM 0 HA PHE A 19 0.563 -3.117 3.401 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.225 -2.166 1.123 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.802 -3.253 2.371 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.521 0.146 1.722 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.331 -2.462 4.553 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.018 2.067 3.161 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.821 -0.549 6.006 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.160 1.723 5.318 1.00 0.00 H new ATOM 285 N SER A 20 -0.297 -5.304 2.272 1.00 0.00 N ATOM 286 CA SER A 20 -0.481 -6.621 1.700 1.00 0.00 C ATOM 287 C SER A 20 -1.981 -6.874 1.569 1.00 0.00 C ATOM 288 O SER A 20 -2.424 -7.890 1.035 1.00 0.00 O ATOM 289 CB SER A 20 0.158 -7.666 2.611 1.00 0.00 C ATOM 290 OG SER A 20 0.668 -7.059 3.791 1.00 0.00 O ATOM 0 H SER A 20 -0.764 -5.174 3.169 1.00 0.00 H new ATOM 0 HA SER A 20 -0.009 -6.685 0.720 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.579 -8.425 2.875 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.963 -8.175 2.081 1.00 0.00 H new ATOM 0 HG SER A 20 1.072 -7.744 4.363 1.00 0.00 H new ATOM 296 N ARG A 21 -2.745 -5.951 2.157 1.00 0.00 N ATOM 297 CA ARG A 21 -4.199 -6.035 2.222 1.00 0.00 C ATOM 298 C ARG A 21 -4.849 -5.088 1.212 1.00 0.00 C ATOM 299 O ARG A 21 -4.500 -3.907 1.151 1.00 0.00 O ATOM 300 CB ARG A 21 -4.668 -5.696 3.643 1.00 0.00 C ATOM 301 CG ARG A 21 -3.944 -6.463 4.747 1.00 0.00 C ATOM 302 CD ARG A 21 -2.608 -5.821 5.104 1.00 0.00 C ATOM 303 NE ARG A 21 -2.540 -5.383 6.496 1.00 0.00 N ATOM 304 CZ ARG A 21 -2.286 -6.200 7.522 1.00 0.00 C ATOM 305 NH1 ARG A 21 -2.057 -7.493 7.312 1.00 0.00 N ATOM 306 NH2 ARG A 21 -2.231 -5.715 8.756 1.00 0.00 N ATOM 0 H ARG A 21 -2.364 -5.117 2.605 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.501 -7.052 1.971 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.533 -4.628 3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.736 -5.898 3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.576 -6.504 5.634 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.778 -7.491 4.426 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.806 -6.534 4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.436 -4.966 4.451 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.696 -4.395 6.696 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.075 -7.867 6.363 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.864 -8.111 8.100 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.383 -4.720 8.920 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.037 -6.337 9.540 1.00 0.00 H new ATOM 320 N SER A 22 -5.760 -5.617 0.404 1.00 0.00 N ATOM 321 CA SER A 22 -6.389 -4.849 -0.668 1.00 0.00 C ATOM 322 C SER A 22 -7.528 -3.961 -0.165 1.00 0.00 C ATOM 323 O SER A 22 -7.911 -2.998 -0.827 1.00 0.00 O ATOM 324 CB SER A 22 -6.916 -5.803 -1.736 1.00 0.00 C ATOM 325 OG SER A 22 -6.670 -7.157 -1.375 1.00 0.00 O ATOM 0 H SER A 22 -6.083 -6.582 0.471 1.00 0.00 H new ATOM 0 HA SER A 22 -5.628 -4.191 -1.087 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.986 -5.648 -1.872 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.439 -5.585 -2.691 1.00 0.00 H new ATOM 0 HG SER A 22 -7.018 -7.750 -2.073 1.00 0.00 H new ATOM 331 N ASP A 23 -8.072 -4.283 0.999 1.00 0.00 N ATOM 332 CA ASP A 23 -9.173 -3.505 1.570 1.00 0.00 C ATOM 333 C ASP A 23 -8.626 -2.526 2.599 1.00 0.00 C ATOM 334 O ASP A 23 -9.166 -1.440 2.811 1.00 0.00 O ATOM 335 CB ASP A 23 -10.211 -4.442 2.202 1.00 0.00 C ATOM 336 CG ASP A 23 -11.045 -3.775 3.279 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.021 -3.078 2.934 1.00 0.00 O ATOM 338 OD2 ASP A 23 -10.739 -3.969 4.477 1.00 0.00 O ATOM 0 H ASP A 23 -7.774 -5.074 1.569 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.666 -2.940 0.779 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.872 -4.819 1.422 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.699 -5.304 2.630 1.00 0.00 H new ATOM 343 N HIS A 24 -7.451 -2.859 3.099 1.00 0.00 N ATOM 344 CA HIS A 24 -6.806 -1.965 4.051 1.00 0.00 C ATOM 345 C HIS A 24 -6.142 -0.807 3.333 1.00 0.00 C ATOM 346 O HIS A 24 -6.346 0.345 3.686 1.00 0.00 O ATOM 347 CB HIS A 24 -5.802 -2.699 4.936 1.00 0.00 C ATOM 348 CG HIS A 24 -6.149 -2.593 6.388 1.00 0.00 C ATOM 349 ND1 HIS A 24 -7.347 -2.411 6.987 1.00 0.00 N flip ATOM 350 CD2 HIS A 24 -5.222 -2.671 7.408 1.00 0.00 C flip ATOM 351 CE1 HIS A 24 -7.128 -2.390 8.340 1.00 0.00 C flip ATOM 352 NE2 HIS A 24 -5.841 -2.548 8.570 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.936 -3.710 2.875 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.585 -1.571 4.704 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.766 -3.750 4.648 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.806 -2.289 4.771 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -4.159 -2.810 7.278 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.889 -2.264 9.096 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -5.397 -2.571 9.488 1.00 0.00 H new ATOM 361 N LEU A 25 -5.455 -1.113 2.249 1.00 0.00 N ATOM 362 CA LEU A 25 -4.836 -0.089 1.423 1.00 0.00 C ATOM 363 C LEU A 25 -5.867 0.571 0.507 1.00 0.00 C ATOM 364 O LEU A 25 -5.628 1.646 -0.030 1.00 0.00 O ATOM 365 CB LEU A 25 -3.738 -0.731 0.572 1.00 0.00 C ATOM 366 CG LEU A 25 -3.420 -0.007 -0.732 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.305 1.000 -0.510 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.050 -0.997 -1.824 1.00 0.00 C ATOM 0 H LEU A 25 -5.310 -2.067 1.917 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.413 0.677 2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.827 -0.790 1.168 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.033 -1.754 0.338 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.311 0.529 -1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.085 1.512 -1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.617 1.729 0.237 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.411 0.482 -0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.827 -0.457 -2.744 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.173 -1.567 -1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.884 -1.678 -1.995 1.00 0.00 H new ATOM 380 N ALA A 26 -7.085 0.068 0.530 1.00 0.00 N ATOM 381 CA ALA A 26 -8.177 0.757 -0.138 1.00 0.00 C ATOM 382 C ALA A 26 -8.775 1.827 0.771 1.00 0.00 C ATOM 383 O ALA A 26 -8.923 2.979 0.366 1.00 0.00 O ATOM 384 CB ALA A 26 -9.247 -0.225 -0.580 1.00 0.00 C ATOM 0 H ALA A 26 -7.344 -0.802 0.996 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.775 1.245 -1.026 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.053 0.315 -1.077 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.814 -0.948 -1.271 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.643 -0.748 0.291 1.00 0.00 H new ATOM 390 N LEU A 27 -9.073 1.460 2.014 1.00 0.00 N ATOM 391 CA LEU A 27 -9.655 2.405 2.963 1.00 0.00 C ATOM 392 C LEU A 27 -8.611 3.410 3.437 1.00 0.00 C ATOM 393 O LEU A 27 -8.899 4.600 3.573 1.00 0.00 O ATOM 394 CB LEU A 27 -10.300 1.669 4.148 1.00 0.00 C ATOM 395 CG LEU A 27 -9.360 1.226 5.273 1.00 0.00 C ATOM 396 CD1 LEU A 27 -9.437 2.191 6.446 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.712 -0.181 5.725 1.00 0.00 C ATOM 0 H LEU A 27 -8.923 0.522 2.386 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.442 2.959 2.451 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.063 2.318 4.577 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.811 0.786 3.764 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.339 1.229 4.892 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.762 1.859 7.235 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.147 3.189 6.116 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.457 2.218 6.829 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.037 -0.486 6.525 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.739 -0.200 6.090 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.613 -0.869 4.885 1.00 0.00 H new ATOM 409 N HIS A 28 -7.376 2.948 3.569 1.00 0.00 N ATOM 410 CA HIS A 28 -6.263 3.820 3.918 1.00 0.00 C ATOM 411 C HIS A 28 -6.082 4.889 2.840 1.00 0.00 C ATOM 412 O HIS A 28 -5.749 6.039 3.128 1.00 0.00 O ATOM 413 CB HIS A 28 -4.988 2.978 4.081 1.00 0.00 C ATOM 414 CG HIS A 28 -3.696 3.738 3.969 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.951 4.138 5.049 1.00 0.00 N ATOM 416 CD2 HIS A 28 -3.017 4.165 2.872 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.873 4.784 4.585 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.863 4.832 3.267 1.00 0.00 N ATOM 0 H HIS A 28 -7.118 1.970 3.439 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.470 4.324 4.862 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.018 2.488 5.054 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.994 2.191 3.327 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.177 3.973 6.030 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.327 4.010 1.849 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.106 5.213 5.213 1.00 0.00 H new ATOM 426 N ARG A 29 -6.314 4.496 1.596 1.00 0.00 N ATOM 427 CA ARG A 29 -6.159 5.398 0.469 1.00 0.00 C ATOM 428 C ARG A 29 -7.387 6.286 0.299 1.00 0.00 C ATOM 429 O ARG A 29 -7.297 7.389 -0.239 1.00 0.00 O ATOM 430 CB ARG A 29 -5.888 4.593 -0.799 1.00 0.00 C ATOM 431 CG ARG A 29 -4.415 4.247 -0.969 1.00 0.00 C ATOM 432 CD ARG A 29 -3.973 4.337 -2.419 1.00 0.00 C ATOM 433 NE ARG A 29 -3.369 5.633 -2.729 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.814 5.929 -3.903 1.00 0.00 C ATOM 435 NH1 ARG A 29 -2.728 5.011 -4.857 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.332 7.145 -4.120 1.00 0.00 N ATOM 0 H ARG A 29 -6.612 3.554 1.343 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.309 6.053 0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.473 3.674 -0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.226 5.162 -1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.812 4.923 -0.363 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.234 3.239 -0.597 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.256 3.543 -2.629 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.831 4.172 -3.070 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.373 6.351 -2.005 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.088 4.071 -4.694 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.302 5.245 -5.753 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.386 7.853 -3.388 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.907 7.372 -5.019 1.00 0.00 H new ATOM 450 N LYS A 30 -8.509 5.851 0.852 1.00 0.00 N ATOM 451 CA LYS A 30 -9.722 6.656 0.840 1.00 0.00 C ATOM 452 C LYS A 30 -9.574 7.841 1.784 1.00 0.00 C ATOM 453 O LYS A 30 -9.968 8.960 1.460 1.00 0.00 O ATOM 454 CB LYS A 30 -10.933 5.813 1.241 1.00 0.00 C ATOM 455 CG LYS A 30 -11.900 5.558 0.098 1.00 0.00 C ATOM 456 CD LYS A 30 -11.748 4.155 -0.456 1.00 0.00 C ATOM 457 CE LYS A 30 -13.068 3.403 -0.434 1.00 0.00 C ATOM 458 NZ LYS A 30 -13.289 2.628 -1.683 1.00 0.00 N ATOM 0 H LYS A 30 -8.605 4.947 1.314 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.879 7.027 -0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.586 4.857 1.633 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.464 6.315 2.050 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.923 5.704 0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.726 6.285 -0.696 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.373 4.205 -1.478 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.007 3.610 0.129 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.085 2.726 0.420 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.886 4.110 -0.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.200 2.130 -1.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.298 3.276 -2.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.523 1.935 -1.802 1.00 0.00 H new ATOM 472 N ARG A 31 -8.930 7.604 2.921 1.00 0.00 N ATOM 473 CA ARG A 31 -8.692 8.656 3.907 1.00 0.00 C ATOM 474 C ARG A 31 -7.694 9.690 3.387 1.00 0.00 C ATOM 475 O ARG A 31 -7.544 10.772 3.958 1.00 0.00 O ATOM 476 CB ARG A 31 -8.179 8.050 5.214 1.00 0.00 C ATOM 477 CG ARG A 31 -9.268 7.442 6.088 1.00 0.00 C ATOM 478 CD ARG A 31 -10.602 8.153 5.912 1.00 0.00 C ATOM 479 NE ARG A 31 -10.597 9.496 6.493 1.00 0.00 N ATOM 480 CZ ARG A 31 -11.692 10.226 6.693 1.00 0.00 C ATOM 481 NH1 ARG A 31 -12.883 9.768 6.326 1.00 0.00 N ATOM 482 NH2 ARG A 31 -11.599 11.430 7.246 1.00 0.00 N ATOM 0 H ARG A 31 -8.562 6.690 3.185 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.640 9.161 4.091 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.443 7.280 4.981 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.662 8.823 5.782 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.384 6.387 5.841 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.965 7.493 7.134 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.838 8.220 4.850 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.391 7.561 6.377 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.699 9.898 6.761 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.964 8.851 5.887 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.717 10.333 6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.687 11.797 7.518 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.439 11.988 7.398 1.00 0.00 H new ATOM 496 N HIS A 32 -7.039 9.363 2.281 1.00 0.00 N ATOM 497 CA HIS A 32 -6.093 10.263 1.657 1.00 0.00 C ATOM 498 C HIS A 32 -6.828 11.314 0.833 1.00 0.00 C ATOM 499 O HIS A 32 -6.457 12.485 0.821 1.00 0.00 O ATOM 500 CB HIS A 32 -5.153 9.473 0.760 1.00 0.00 C ATOM 501 CG HIS A 32 -3.951 8.918 1.455 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.230 9.581 2.425 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.335 7.727 1.279 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.214 8.785 2.794 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.239 7.645 2.127 1.00 0.00 N ATOM 0 H HIS A 32 -7.151 8.472 1.798 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.517 10.765 2.434 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.708 8.650 0.309 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.821 10.118 -0.054 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.647 6.959 0.587 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.474 9.042 3.538 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.587 6.865 2.217 1.00 0.00 H new