USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 199 hydrogens (2 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 1 LYS N :NH3+ 155:sc= -0.691 (180deg=-2.41!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 151:sc= -0.0226 (180deg=-0.712) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -2 F(o=-3!,f=-2) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -107:sc= -1.19 (180deg=-3.14!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.196 -15.692 -2.002 1.00 0.00 N ATOM 2 CA LYS A 1 -5.857 -15.961 -1.401 1.00 0.00 C ATOM 3 C LYS A 1 -4.789 -16.008 -2.496 1.00 0.00 C ATOM 4 O LYS A 1 -4.235 -17.049 -2.791 1.00 0.00 O ATOM 5 CB LYS A 1 -5.990 -17.326 -0.724 1.00 0.00 C ATOM 6 CG LYS A 1 -6.706 -18.295 -1.666 1.00 0.00 C ATOM 7 CD LYS A 1 -6.969 -19.618 -0.941 1.00 0.00 C ATOM 8 CE LYS A 1 -8.431 -20.025 -1.139 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.496 -21.448 -0.709 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.938 -16.066 -1.377 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.325 -14.667 -2.117 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.259 -16.156 -2.931 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.558 -15.186 -0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.004 -17.714 -0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.548 -17.229 0.208 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.647 -17.861 -2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.099 -18.470 -2.554 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.309 -20.394 -1.327 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.750 -19.513 0.122 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.098 -19.402 -0.544 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.734 -19.913 -2.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.469 -21.799 -0.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.856 -22.018 -1.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.208 -21.523 0.288 1.00 0.00 H new ATOM 25 N TRP A 2 -4.495 -14.891 -3.100 1.00 0.00 N ATOM 26 CA TRP A 2 -3.462 -14.875 -4.175 1.00 0.00 C ATOM 27 C TRP A 2 -2.825 -13.490 -4.282 1.00 0.00 C ATOM 28 O TRP A 2 -2.861 -12.699 -3.361 1.00 0.00 O ATOM 29 CB TRP A 2 -4.215 -15.225 -5.460 1.00 0.00 C ATOM 30 CG TRP A 2 -3.832 -16.604 -5.905 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.682 -17.508 -6.442 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.523 -17.246 -5.865 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.979 -18.664 -6.734 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.646 -18.552 -6.396 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.254 -16.829 -5.424 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.550 -19.412 -6.488 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -0.150 -17.691 -5.514 1.00 0.00 C ATOM 38 CH2 TRP A 2 -0.298 -18.980 -6.045 1.00 0.00 C ATOM 0 H TRP A 2 -4.924 -13.988 -2.897 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.653 -15.577 -3.976 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.290 -15.172 -5.290 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.980 -14.501 -6.240 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.737 -17.353 -6.615 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.396 -19.497 -7.149 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.128 -15.838 -5.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.669 -20.404 -6.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.819 -17.359 -5.172 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.556 -19.638 -6.111 1.00 0.00 H new ATOM 49 N LYS A 3 -2.223 -13.209 -5.398 1.00 0.00 N ATOM 50 CA LYS A 3 -1.548 -11.891 -5.590 1.00 0.00 C ATOM 51 C LYS A 3 -2.549 -10.728 -5.583 1.00 0.00 C ATOM 52 O LYS A 3 -2.166 -9.576 -5.644 1.00 0.00 O ATOM 53 CB LYS A 3 -0.881 -12.003 -6.958 1.00 0.00 C ATOM 54 CG LYS A 3 0.333 -11.080 -7.008 1.00 0.00 C ATOM 55 CD LYS A 3 1.599 -11.919 -7.184 1.00 0.00 C ATOM 56 CE LYS A 3 2.816 -10.995 -7.246 1.00 0.00 C ATOM 57 NZ LYS A 3 3.204 -10.774 -5.824 1.00 0.00 N ATOM 0 H LYS A 3 -2.166 -13.840 -6.197 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.844 -11.682 -4.785 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.576 -13.033 -7.143 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.588 -11.734 -7.743 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.233 -10.374 -7.832 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.396 -10.493 -6.091 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.702 -12.620 -6.355 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.532 -12.512 -8.096 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.629 -11.451 -7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.573 -10.054 -7.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.034 -10.148 -5.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.413 -10.333 -5.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.437 -11.686 -5.382 1.00 0.00 H new ATOM 71 N LEU A 4 -3.817 -11.007 -5.512 1.00 0.00 N ATOM 72 CA LEU A 4 -4.816 -9.897 -5.506 1.00 0.00 C ATOM 73 C LEU A 4 -4.616 -9.027 -4.263 1.00 0.00 C ATOM 74 O LEU A 4 -5.066 -7.901 -4.191 1.00 0.00 O ATOM 75 CB LEU A 4 -6.190 -10.598 -5.517 1.00 0.00 C ATOM 76 CG LEU A 4 -6.895 -10.496 -4.156 1.00 0.00 C ATOM 77 CD1 LEU A 4 -8.380 -10.819 -4.330 1.00 0.00 C ATOM 78 CD2 LEU A 4 -6.268 -11.494 -3.180 1.00 0.00 C ATOM 0 H LEU A 4 -4.208 -11.948 -5.458 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.719 -9.226 -6.360 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.820 -10.151 -6.287 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.060 -11.648 -5.781 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.784 -9.486 -3.763 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.883 -10.748 -3.366 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.827 -10.110 -5.026 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.489 -11.830 -4.722 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.768 -11.422 -2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.380 -12.505 -3.572 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.209 -11.267 -3.058 1.00 0.00 H new ATOM 90 N PHE A 5 -3.957 -9.561 -3.285 1.00 0.00 N ATOM 91 CA PHE A 5 -3.725 -8.804 -2.025 1.00 0.00 C ATOM 92 C PHE A 5 -2.481 -7.923 -2.130 1.00 0.00 C ATOM 93 O PHE A 5 -2.292 -6.999 -1.365 1.00 0.00 O ATOM 94 CB PHE A 5 -3.519 -9.886 -0.974 1.00 0.00 C ATOM 95 CG PHE A 5 -4.684 -9.887 -0.019 1.00 0.00 C ATOM 96 CD1 PHE A 5 -4.853 -8.821 0.869 1.00 0.00 C ATOM 97 CD2 PHE A 5 -5.593 -10.952 -0.020 1.00 0.00 C ATOM 98 CE1 PHE A 5 -5.931 -8.817 1.761 1.00 0.00 C ATOM 99 CE2 PHE A 5 -6.673 -10.949 0.872 1.00 0.00 C ATOM 100 CZ PHE A 5 -6.841 -9.881 1.762 1.00 0.00 C ATOM 0 H PHE A 5 -3.562 -10.501 -3.300 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.552 -8.134 -1.790 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.427 -10.861 -1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.590 -9.709 -0.431 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.151 -8.000 0.867 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.462 -11.775 -0.707 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.061 -7.994 2.448 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.375 -11.769 0.873 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.674 -9.878 2.450 1.00 0.00 H new ATOM 110 N LYS A 6 -1.630 -8.215 -3.063 1.00 0.00 N ATOM 111 CA LYS A 6 -0.378 -7.411 -3.220 1.00 0.00 C ATOM 112 C LYS A 6 -0.694 -5.914 -3.357 1.00 0.00 C ATOM 113 O LYS A 6 0.176 -5.075 -3.229 1.00 0.00 O ATOM 114 CB LYS A 6 0.299 -7.965 -4.487 1.00 0.00 C ATOM 115 CG LYS A 6 -0.107 -7.147 -5.722 1.00 0.00 C ATOM 116 CD LYS A 6 0.591 -7.708 -6.964 1.00 0.00 C ATOM 117 CE LYS A 6 1.856 -6.894 -7.254 1.00 0.00 C ATOM 118 NZ LYS A 6 1.695 -6.404 -8.653 1.00 0.00 N ATOM 0 H LYS A 6 -1.740 -8.978 -3.731 1.00 0.00 H new ATOM 0 HA LYS A 6 0.272 -7.494 -2.349 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.382 -7.939 -4.367 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.019 -9.009 -4.628 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.188 -7.182 -5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.164 -6.100 -5.582 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.848 -8.755 -6.807 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.082 -7.670 -7.820 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.958 -6.064 -6.555 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.751 -7.508 -7.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.525 -5.838 -8.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.607 -7.216 -9.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.840 -5.816 -8.719 1.00 0.00 H new ATOM 132 N LYS A 7 -1.922 -5.576 -3.619 1.00 0.00 N ATOM 133 CA LYS A 7 -2.282 -4.134 -3.767 1.00 0.00 C ATOM 134 C LYS A 7 -2.993 -3.625 -2.514 1.00 0.00 C ATOM 135 O LYS A 7 -3.203 -2.439 -2.344 1.00 0.00 O ATOM 136 CB LYS A 7 -3.221 -4.077 -4.970 1.00 0.00 C ATOM 137 CG LYS A 7 -2.437 -4.379 -6.248 1.00 0.00 C ATOM 138 CD LYS A 7 -2.875 -3.416 -7.353 1.00 0.00 C ATOM 139 CE LYS A 7 -1.654 -2.986 -8.167 1.00 0.00 C ATOM 140 NZ LYS A 7 -2.131 -2.943 -9.575 1.00 0.00 N ATOM 0 H LYS A 7 -2.694 -6.232 -3.738 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.400 -3.509 -3.905 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.029 -4.799 -4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.681 -3.091 -5.038 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.367 -4.277 -6.064 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.610 -5.409 -6.559 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.606 -3.898 -8.002 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.361 -2.543 -6.918 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.287 -2.012 -7.844 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.832 -3.692 -8.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.349 -2.655 -10.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.469 -3.886 -9.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.909 -2.258 -9.657 1.00 0.00 H new ATOM 154 N ILE A 8 -3.367 -4.509 -1.636 1.00 0.00 N ATOM 155 CA ILE A 8 -4.069 -4.075 -0.393 1.00 0.00 C ATOM 156 C ILE A 8 -3.051 -3.636 0.661 1.00 0.00 C ATOM 157 O ILE A 8 -3.405 -3.135 1.710 1.00 0.00 O ATOM 158 CB ILE A 8 -4.838 -5.308 0.083 1.00 0.00 C ATOM 159 CG1 ILE A 8 -5.695 -5.848 -1.066 1.00 0.00 C ATOM 160 CG2 ILE A 8 -5.739 -4.922 1.256 1.00 0.00 C ATOM 161 CD1 ILE A 8 -6.586 -6.985 -0.556 1.00 0.00 C ATOM 0 H ILE A 8 -3.218 -5.514 -1.722 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.731 -3.227 -0.568 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.135 -6.077 0.403 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.310 -5.049 -1.480 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.055 -6.208 -1.872 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.288 -5.800 1.597 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.128 -4.536 2.072 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.444 -4.154 0.936 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.194 -7.367 -1.376 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.962 -7.788 -0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.237 -6.611 0.234 1.00 0.00 H new ATOM 173 N GLY A 9 -1.789 -3.824 0.393 1.00 0.00 N ATOM 174 CA GLY A 9 -0.754 -3.418 1.382 1.00 0.00 C ATOM 175 C GLY A 9 0.237 -2.449 0.732 1.00 0.00 C ATOM 176 O GLY A 9 1.435 -2.593 0.866 1.00 0.00 O ATOM 0 H GLY A 9 -1.431 -4.240 -0.466 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.227 -2.945 2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.227 -4.298 1.751 1.00 0.00 H new ATOM 180 N ILE A 10 -0.250 -1.462 0.030 1.00 0.00 N ATOM 181 CA ILE A 10 0.666 -0.493 -0.618 1.00 0.00 C ATOM 182 C ILE A 10 1.555 0.169 0.426 1.00 0.00 C ATOM 183 O ILE A 10 2.748 0.317 0.252 1.00 0.00 O ATOM 184 CB ILE A 10 -0.249 0.536 -1.273 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.200 1.138 -0.231 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.066 -0.128 -2.382 1.00 0.00 C ATOM 187 CD1 ILE A 10 -2.246 2.006 -0.933 1.00 0.00 C ATOM 0 H ILE A 10 -1.244 -1.288 -0.120 1.00 0.00 H new ATOM 0 HA ILE A 10 1.328 -0.969 -1.342 1.00 0.00 H new ATOM 0 HB ILE A 10 0.365 1.330 -1.698 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.690 0.343 0.331 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.638 1.736 0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.718 0.612 -2.846 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.392 -0.540 -3.133 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.671 -0.929 -1.958 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.921 2.433 -0.192 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.747 2.809 -1.475 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.816 1.395 -1.633 1.00 0.00 H new ATOM 199 N GLY A 11 0.971 0.560 1.510 1.00 0.00 N ATOM 200 CA GLY A 11 1.752 1.215 2.599 1.00 0.00 C ATOM 201 C GLY A 11 3.021 0.416 2.866 1.00 0.00 C ATOM 202 O GLY A 11 4.106 0.955 2.968 1.00 0.00 O ATOM 0 H GLY A 11 -0.026 0.456 1.699 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.006 2.236 2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.151 1.276 3.506 1.00 0.00 H new ATOM 206 N LYS A 12 2.887 -0.866 2.972 1.00 0.00 N ATOM 207 CA LYS A 12 4.075 -1.731 3.222 1.00 0.00 C ATOM 208 C LYS A 12 4.889 -1.866 1.937 1.00 0.00 C ATOM 209 O LYS A 12 6.022 -2.305 1.942 1.00 0.00 O ATOM 210 CB LYS A 12 3.498 -3.083 3.642 1.00 0.00 C ATOM 211 CG LYS A 12 4.579 -4.159 3.531 1.00 0.00 C ATOM 212 CD LYS A 12 4.318 -5.022 2.294 1.00 0.00 C ATOM 213 CE LYS A 12 3.916 -6.433 2.732 1.00 0.00 C ATOM 214 NZ LYS A 12 2.674 -6.247 3.530 1.00 0.00 N ATOM 0 H LYS A 12 2.000 -1.364 2.897 1.00 0.00 H new ATOM 0 HA LYS A 12 4.740 -1.324 3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.128 -3.029 4.666 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.649 -3.340 3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.563 -3.695 3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.582 -4.780 4.427 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.528 -4.579 1.688 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.212 -5.064 1.671 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.740 -7.079 1.872 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.701 -6.901 3.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.081 -7.098 3.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.923 -6.087 4.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.149 -5.425 3.168 1.00 0.00 H new ATOM 228 N PHE A 13 4.312 -1.487 0.839 1.00 0.00 N ATOM 229 CA PHE A 13 5.025 -1.577 -0.462 1.00 0.00 C ATOM 230 C PHE A 13 6.116 -0.521 -0.529 1.00 0.00 C ATOM 231 O PHE A 13 7.229 -0.772 -0.950 1.00 0.00 O ATOM 232 CB PHE A 13 3.953 -1.291 -1.511 1.00 0.00 C ATOM 233 CG PHE A 13 4.290 -2.017 -2.787 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.947 -3.365 -2.938 1.00 0.00 C ATOM 235 CD2 PHE A 13 4.947 -1.340 -3.821 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.264 -4.039 -4.124 1.00 0.00 C ATOM 237 CE2 PHE A 13 5.263 -2.011 -5.007 1.00 0.00 C ATOM 238 CZ PHE A 13 4.921 -3.361 -5.159 1.00 0.00 C ATOM 0 H PHE A 13 3.364 -1.113 0.784 1.00 0.00 H new ATOM 0 HA PHE A 13 5.502 -2.546 -0.610 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.977 -1.611 -1.145 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.888 -0.219 -1.697 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.438 -3.886 -2.140 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.210 -0.299 -3.703 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.002 -5.080 -4.241 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.770 -1.489 -5.805 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.164 -3.879 -6.075 1.00 0.00 H new ATOM 248 N LEU A 14 5.790 0.661 -0.122 1.00 0.00 N ATOM 249 CA LEU A 14 6.783 1.770 -0.155 1.00 0.00 C ATOM 250 C LEU A 14 7.939 1.478 0.792 1.00 0.00 C ATOM 251 O LEU A 14 9.007 2.047 0.676 1.00 0.00 O ATOM 252 CB LEU A 14 6.008 3.015 0.281 1.00 0.00 C ATOM 253 CG LEU A 14 6.130 4.107 -0.787 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.921 3.502 -2.179 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.070 5.180 -0.534 1.00 0.00 C ATOM 0 H LEU A 14 4.870 0.916 0.237 1.00 0.00 H new ATOM 0 HA LEU A 14 7.224 1.901 -1.143 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.959 2.764 0.439 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.395 3.380 1.232 1.00 0.00 H new ATOM 0 HG LEU A 14 7.124 4.551 -0.737 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.009 4.284 -2.933 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.676 2.737 -2.360 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.929 3.054 -2.236 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.153 5.959 -1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.078 4.730 -0.583 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.222 5.616 0.453 1.00 0.00 H new ATOM 267 N HIS A 15 7.751 0.585 1.714 1.00 0.00 N ATOM 268 CA HIS A 15 8.864 0.251 2.643 1.00 0.00 C ATOM 269 C HIS A 15 10.057 -0.212 1.817 1.00 0.00 C ATOM 270 O HIS A 15 11.201 0.050 2.134 1.00 0.00 O ATOM 271 CB HIS A 15 8.335 -0.879 3.530 1.00 0.00 C ATOM 272 CG HIS A 15 7.451 -0.309 4.608 1.00 0.00 C ATOM 273 ND1 HIS A 15 6.499 -0.888 5.411 1.00 0.00 N flip ATOM 274 CD2 HIS A 15 7.486 1.030 4.970 1.00 0.00 C flip ATOM 275 CE1 HIS A 15 5.953 0.071 6.258 1.00 0.00 C flip ATOM 276 NE2 HIS A 15 6.582 1.209 5.950 1.00 0.00 N flip ATOM 0 H HIS A 15 6.882 0.073 1.867 1.00 0.00 H new ATOM 0 HA HIS A 15 9.185 1.097 3.251 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.775 -1.595 2.928 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.167 -1.422 3.978 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.123 1.790 4.543 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.186 -0.073 7.004 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.399 2.104 6.403 1.00 0.00 H new ATOM 284 N SER A 16 9.780 -0.874 0.738 1.00 0.00 N ATOM 285 CA SER A 16 10.869 -1.352 -0.155 1.00 0.00 C ATOM 286 C SER A 16 11.397 -0.183 -0.980 1.00 0.00 C ATOM 287 O SER A 16 12.537 -0.161 -1.401 1.00 0.00 O ATOM 288 CB SER A 16 10.209 -2.385 -1.061 1.00 0.00 C ATOM 289 OG SER A 16 11.200 -2.995 -1.877 1.00 0.00 O ATOM 0 H SER A 16 8.836 -1.109 0.430 1.00 0.00 H new ATOM 0 HA SER A 16 11.711 -1.774 0.395 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.700 -3.140 -0.461 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.452 -1.909 -1.683 1.00 0.00 H new ATOM 0 HG SER A 16 10.779 -3.661 -2.460 1.00 0.00 H new ATOM 295 N ALA A 17 10.566 0.792 -1.202 1.00 0.00 N ATOM 296 CA ALA A 17 10.990 1.983 -1.992 1.00 0.00 C ATOM 297 C ALA A 17 12.303 2.534 -1.442 1.00 0.00 C ATOM 298 O ALA A 17 13.030 3.237 -2.115 1.00 0.00 O ATOM 299 CB ALA A 17 9.864 3.002 -1.813 1.00 0.00 C ATOM 0 H ALA A 17 9.602 0.818 -0.868 1.00 0.00 H new ATOM 0 HA ALA A 17 11.157 1.745 -3.042 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.103 3.910 -2.367 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.931 2.583 -2.189 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.754 3.241 -0.755 1.00 0.00 H new ATOM 305 N LYS A 18 12.607 2.215 -0.222 1.00 0.00 N ATOM 306 CA LYS A 18 13.872 2.715 0.386 1.00 0.00 C ATOM 307 C LYS A 18 15.080 2.173 -0.381 1.00 0.00 C ATOM 308 O LYS A 18 16.182 2.672 -0.267 1.00 0.00 O ATOM 309 CB LYS A 18 13.863 2.177 1.817 1.00 0.00 C ATOM 310 CG LYS A 18 14.982 2.841 2.619 1.00 0.00 C ATOM 311 CD LYS A 18 16.230 1.955 2.584 1.00 0.00 C ATOM 312 CE LYS A 18 16.065 0.803 3.582 1.00 0.00 C ATOM 313 NZ LYS A 18 15.602 -0.364 2.775 1.00 0.00 N ATOM 0 H LYS A 18 12.035 1.628 0.386 1.00 0.00 H new ATOM 0 HA LYS A 18 13.940 3.802 0.358 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.899 2.375 2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.998 1.095 1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.208 3.823 2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.662 2.997 3.649 1.00 0.00 H new ATOM 0 HD2 LYS A 18 16.382 1.561 1.579 1.00 0.00 H new ATOM 0 HD3 LYS A 18 17.114 2.543 2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 18 17.006 0.583 4.085 1.00 0.00 H new ATOM 0 HE3 LYS A 18 15.341 1.056 4.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.596 -0.543 2.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.728 -0.158 1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.159 -1.205 3.029 1.00 0.00 H new ATOM 327 N LYS A 19 14.875 1.155 -1.161 1.00 0.00 N ATOM 328 CA LYS A 19 16.001 0.565 -1.943 1.00 0.00 C ATOM 329 C LYS A 19 16.183 1.316 -3.262 1.00 0.00 C ATOM 330 O LYS A 19 17.210 1.229 -3.906 1.00 0.00 O ATOM 331 CB LYS A 19 15.586 -0.885 -2.194 1.00 0.00 C ATOM 332 CG LYS A 19 16.576 -1.544 -3.155 1.00 0.00 C ATOM 333 CD LYS A 19 17.306 -2.682 -2.438 1.00 0.00 C ATOM 334 CE LYS A 19 16.379 -3.895 -2.324 1.00 0.00 C ATOM 335 NZ LYS A 19 17.000 -4.754 -1.277 1.00 0.00 N ATOM 0 H LYS A 19 13.972 0.700 -1.295 1.00 0.00 H new ATOM 0 HA LYS A 19 16.952 0.630 -1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.558 -1.434 -1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.580 -0.919 -2.613 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.049 -1.929 -4.028 1.00 0.00 H new ATOM 0 HG3 LYS A 19 17.294 -0.807 -3.515 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.208 -2.951 -2.987 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.621 -2.358 -1.446 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.369 -3.596 -2.042 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.301 -4.424 -3.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.422 -5.608 -1.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.958 -5.028 -1.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.055 -4.226 -0.382 1.00 0.00 H new ATOM 349 N PHE A 20 15.194 2.055 -3.662 1.00 0.00 N ATOM 350 CA PHE A 20 15.300 2.818 -4.939 1.00 0.00 C ATOM 351 C PHE A 20 15.269 4.323 -4.658 1.00 0.00 C ATOM 352 O PHE A 20 14.457 4.796 -3.888 1.00 0.00 O ATOM 353 CB PHE A 20 14.077 2.402 -5.758 1.00 0.00 C ATOM 354 CG PHE A 20 13.895 0.904 -5.678 1.00 0.00 C ATOM 355 CD1 PHE A 20 14.783 0.054 -6.348 1.00 0.00 C ATOM 356 CD2 PHE A 20 12.837 0.368 -4.935 1.00 0.00 C ATOM 357 CE1 PHE A 20 14.613 -1.333 -6.275 1.00 0.00 C ATOM 358 CE2 PHE A 20 12.665 -1.019 -4.864 1.00 0.00 C ATOM 359 CZ PHE A 20 13.553 -1.870 -5.532 1.00 0.00 C ATOM 0 H PHE A 20 14.312 2.167 -3.162 1.00 0.00 H new ATOM 0 HA PHE A 20 16.231 2.610 -5.466 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.187 2.907 -5.382 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.202 2.708 -6.797 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.599 0.469 -6.921 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.154 1.024 -4.417 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.298 -1.989 -6.791 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.847 -1.433 -4.294 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.421 -2.940 -5.475 1.00 0.00 H new HETATM 369 N NH2 A 21 16.127 5.104 -5.257 1.00 0.00 N TER 372 NH2 A 21