USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 167 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 Set 1.1: A 14 ASN : amide:sc= 0 K(o=-0.73,f=-2.8!) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.73 X(o=-0.73,f=-0.32) USER MOD Single : A 1 PHE N :NH3+ -104:sc= 0.0372 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -2.19! C(o=-2.2!,f=-6.8!) USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= 1.28 (180deg=-0.155) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.596 7.485 -6.277 1.00 0.00 N ATOM 2 CA PHE A 1 3.149 6.289 -5.527 1.00 0.00 C ATOM 3 C PHE A 1 1.668 6.410 -5.193 1.00 0.00 C ATOM 4 O PHE A 1 1.178 7.506 -4.940 1.00 0.00 O ATOM 5 CB PHE A 1 3.973 6.135 -4.240 1.00 0.00 C ATOM 6 CG PHE A 1 3.515 5.010 -3.350 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.765 3.691 -3.695 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.833 5.273 -2.172 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.344 2.657 -2.881 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.409 4.243 -1.355 1.00 0.00 C ATOM 11 CZ PHE A 1 2.665 2.934 -1.710 1.00 0.00 C ATOM 0 H1 PHE A 1 3.700 7.245 -7.283 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.892 8.243 -6.173 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.511 7.808 -5.902 1.00 0.00 H new ATOM 0 HA PHE A 1 3.300 5.405 -6.146 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.017 5.971 -4.507 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.930 7.069 -3.679 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.294 3.469 -4.610 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.631 6.296 -1.890 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.545 1.633 -3.160 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.878 4.462 -0.440 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.335 2.127 -1.073 1.00 0.00 H new ATOM 23 N ASN A 2 0.963 5.287 -5.212 1.00 0.00 N ATOM 24 CA ASN A 2 -0.461 5.274 -4.903 1.00 0.00 C ATOM 25 C ASN A 2 -0.672 5.030 -3.414 1.00 0.00 C ATOM 26 O ASN A 2 -0.642 3.888 -2.955 1.00 0.00 O ATOM 27 CB ASN A 2 -1.179 4.195 -5.718 1.00 0.00 C ATOM 28 CG ASN A 2 -2.668 4.142 -5.427 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.276 5.146 -5.060 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.261 2.968 -5.581 1.00 0.00 N ATOM 0 H ASN A 2 1.354 4.372 -5.438 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.880 6.245 -5.167 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.026 4.385 -6.780 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.735 3.224 -5.500 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.259 2.872 -5.393 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.720 2.160 -5.887 1.00 0.00 H new ATOM 37 N TRP A 3 -0.886 6.108 -2.669 1.00 0.00 N ATOM 38 CA TRP A 3 -1.096 6.025 -1.224 1.00 0.00 C ATOM 39 C TRP A 3 -2.333 5.198 -0.892 1.00 0.00 C ATOM 40 O TRP A 3 -2.447 4.632 0.196 1.00 0.00 O ATOM 41 CB TRP A 3 -1.218 7.428 -0.618 1.00 0.00 C ATOM 42 CG TRP A 3 -2.297 8.268 -1.239 1.00 0.00 C ATOM 43 CD1 TRP A 3 -2.196 9.024 -2.372 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.635 8.444 -0.756 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.391 9.652 -2.628 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.289 9.314 -1.650 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.344 7.949 0.343 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.617 9.697 -1.478 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.662 8.332 0.511 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.286 9.197 -0.394 1.00 0.00 C ATOM 0 H TRP A 3 -0.919 7.057 -3.042 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.229 5.527 -0.789 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.413 7.336 0.450 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.263 7.943 -0.725 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.307 9.115 -2.978 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.579 10.269 -3.418 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.871 7.280 1.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.101 10.365 -2.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.220 7.957 1.356 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.317 9.476 -0.234 1.00 0.00 H new ATOM 61 N ARG A 4 -3.248 5.109 -1.849 1.00 0.00 N ATOM 62 CA ARG A 4 -4.476 4.349 -1.666 1.00 0.00 C ATOM 63 C ARG A 4 -4.180 2.882 -1.447 1.00 0.00 C ATOM 64 O ARG A 4 -4.977 2.156 -0.857 1.00 0.00 O ATOM 65 CB ARG A 4 -5.401 4.519 -2.865 1.00 0.00 C ATOM 66 CG ARG A 4 -6.382 5.671 -2.728 1.00 0.00 C ATOM 67 CD ARG A 4 -7.419 5.390 -1.653 1.00 0.00 C ATOM 68 NE ARG A 4 -8.352 6.505 -1.480 1.00 0.00 N ATOM 69 CZ ARG A 4 -9.528 6.403 -0.857 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.921 5.235 -0.357 1.00 0.00 N ATOM 71 NH2 ARG A 4 -10.314 7.471 -0.739 1.00 0.00 N ATOM 0 H ARG A 4 -3.162 5.555 -2.762 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.976 4.738 -0.779 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.796 4.674 -3.759 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.960 3.595 -3.014 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.841 6.585 -2.484 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.881 5.841 -3.682 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.976 4.490 -1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.915 5.190 -0.707 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.087 7.415 -1.858 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.323 4.414 -0.449 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.820 5.160 0.119 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.018 8.368 -1.125 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.213 7.393 -0.263 1.00 0.00 H new ATOM 85 N CYS A 5 -3.028 2.462 -1.921 1.00 0.00 N ATOM 86 CA CYS A 5 -2.588 1.087 -1.766 1.00 0.00 C ATOM 87 C CYS A 5 -2.477 0.735 -0.294 1.00 0.00 C ATOM 88 O CYS A 5 -2.760 -0.388 0.109 1.00 0.00 O ATOM 89 CB CYS A 5 -1.233 0.878 -2.434 1.00 0.00 C ATOM 90 SG CYS A 5 -1.330 0.429 -4.195 1.00 0.00 S ATOM 0 H CYS A 5 -2.370 3.058 -2.423 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.325 0.440 -2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.647 1.792 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.694 0.095 -1.900 1.00 0.00 H new ATOM 95 N CYS A 6 -2.114 1.720 0.513 1.00 0.00 N ATOM 96 CA CYS A 6 -1.947 1.504 1.945 1.00 0.00 C ATOM 97 C CYS A 6 -3.299 1.312 2.624 1.00 0.00 C ATOM 98 O CYS A 6 -3.377 0.877 3.772 1.00 0.00 O ATOM 99 CB CYS A 6 -1.185 2.669 2.572 1.00 0.00 C ATOM 100 SG CYS A 6 0.186 3.283 1.540 1.00 0.00 S ATOM 0 H CYS A 6 -1.930 2.674 0.204 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.365 0.594 2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.880 3.487 2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.789 2.356 3.538 1.00 0.00 H new ATOM 105 N LEU A 7 -4.362 1.629 1.906 1.00 0.00 N ATOM 106 CA LEU A 7 -5.710 1.464 2.425 1.00 0.00 C ATOM 107 C LEU A 7 -6.303 0.166 1.898 1.00 0.00 C ATOM 108 O LEU A 7 -7.358 -0.282 2.338 1.00 0.00 O ATOM 109 CB LEU A 7 -6.591 2.655 2.034 1.00 0.00 C ATOM 110 CG LEU A 7 -6.115 4.014 2.553 1.00 0.00 C ATOM 111 CD1 LEU A 7 -7.033 5.122 2.065 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.044 4.012 4.074 1.00 0.00 C ATOM 0 H LEU A 7 -4.318 2.004 0.958 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.667 1.421 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.652 2.700 0.947 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.601 2.476 2.403 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.114 4.198 2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.679 6.081 2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.034 5.140 0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.046 4.941 2.426 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.704 4.987 4.424 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.032 3.804 4.484 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.345 3.244 4.405 1.00 0.00 H new ATOM 124 N ILE A 8 -5.584 -0.444 0.969 1.00 0.00 N ATOM 125 CA ILE A 8 -6.004 -1.695 0.357 1.00 0.00 C ATOM 126 C ILE A 8 -5.056 -2.810 0.781 1.00 0.00 C ATOM 127 O ILE A 8 -3.913 -2.861 0.335 1.00 0.00 O ATOM 128 CB ILE A 8 -6.017 -1.597 -1.185 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.886 -0.418 -1.638 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.523 -2.896 -1.799 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.741 -0.084 -3.108 1.00 0.00 C ATOM 0 H ILE A 8 -4.695 -0.087 0.619 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.018 -1.910 0.693 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.996 -1.428 -1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.931 -0.646 -1.428 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.627 0.461 -1.048 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.525 -2.808 -2.885 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.870 -3.717 -1.503 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.536 -3.093 -1.449 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.385 0.760 -3.355 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.704 0.177 -3.321 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.029 -0.948 -3.707 1.00 0.00 H new ATOM 143 N PRO A 9 -5.534 -3.723 1.643 1.00 0.00 N ATOM 144 CA PRO A 9 -4.738 -4.843 2.170 1.00 0.00 C ATOM 145 C PRO A 9 -3.913 -5.573 1.110 1.00 0.00 C ATOM 146 O PRO A 9 -2.786 -5.984 1.376 1.00 0.00 O ATOM 147 CB PRO A 9 -5.801 -5.775 2.748 1.00 0.00 C ATOM 148 CG PRO A 9 -6.902 -4.867 3.168 1.00 0.00 C ATOM 149 CD PRO A 9 -6.913 -3.736 2.176 1.00 0.00 C ATOM 0 HA PRO A 9 -3.995 -4.495 2.887 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.143 -6.497 2.006 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.413 -6.345 3.592 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.858 -5.390 3.173 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.737 -4.496 4.180 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.646 -3.903 1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.167 -2.789 2.652 1.00 0.00 H new ATOM 157 N ALA A 10 -4.470 -5.711 -0.088 1.00 0.00 N ATOM 158 CA ALA A 10 -3.789 -6.400 -1.179 1.00 0.00 C ATOM 159 C ALA A 10 -2.564 -5.626 -1.672 1.00 0.00 C ATOM 160 O ALA A 10 -1.533 -6.219 -1.984 1.00 0.00 O ATOM 161 CB ALA A 10 -4.756 -6.643 -2.327 1.00 0.00 C ATOM 0 H ALA A 10 -5.394 -5.354 -0.329 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.435 -7.356 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.238 -7.158 -3.136 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.587 -7.257 -1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.137 -5.688 -2.690 1.00 0.00 H new ATOM 167 N CYS A 11 -2.666 -4.304 -1.719 1.00 0.00 N ATOM 168 CA CYS A 11 -1.561 -3.482 -2.200 1.00 0.00 C ATOM 169 C CYS A 11 -0.636 -3.095 -1.050 1.00 0.00 C ATOM 170 O CYS A 11 0.576 -2.961 -1.229 1.00 0.00 O ATOM 171 CB CYS A 11 -2.092 -2.231 -2.908 1.00 0.00 C ATOM 172 SG CYS A 11 -0.976 -1.572 -4.196 1.00 0.00 S ATOM 0 H CYS A 11 -3.494 -3.781 -1.433 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.986 -4.067 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.055 -2.465 -3.362 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.270 -1.454 -2.165 1.00 0.00 H new ATOM 177 N ARG A 12 -1.213 -2.930 0.134 1.00 0.00 N ATOM 178 CA ARG A 12 -0.453 -2.563 1.324 1.00 0.00 C ATOM 179 C ARG A 12 0.498 -3.679 1.718 1.00 0.00 C ATOM 180 O ARG A 12 1.566 -3.434 2.265 1.00 0.00 O ATOM 181 CB ARG A 12 -1.398 -2.263 2.483 1.00 0.00 C ATOM 182 CG ARG A 12 -0.698 -1.722 3.722 1.00 0.00 C ATOM 183 CD ARG A 12 -1.690 -1.360 4.817 1.00 0.00 C ATOM 184 NE ARG A 12 -2.525 -2.496 5.214 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.859 -2.449 5.289 1.00 0.00 C ATOM 186 NH1 ARG A 12 -4.510 -1.342 4.944 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.540 -3.515 5.701 1.00 0.00 N ATOM 0 H ARG A 12 -2.213 -3.046 0.297 1.00 0.00 H new ATOM 0 HA ARG A 12 0.128 -1.670 1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.144 -1.540 2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.933 -3.175 2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.003 -2.467 4.098 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.114 -0.841 3.455 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.147 -0.990 5.687 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.328 -0.547 4.471 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.062 -3.374 5.447 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.992 -0.525 4.621 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.528 -1.310 5.002 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.044 -4.368 5.960 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.558 -3.479 5.758 1.00 0.00 H new ATOM 201 N ARG A 13 0.088 -4.905 1.448 1.00 0.00 N ATOM 202 CA ARG A 13 0.904 -6.071 1.768 1.00 0.00 C ATOM 203 C ARG A 13 2.192 -6.082 0.952 1.00 0.00 C ATOM 204 O ARG A 13 3.232 -6.538 1.427 1.00 0.00 O ATOM 205 CB ARG A 13 0.121 -7.362 1.523 1.00 0.00 C ATOM 206 CG ARG A 13 -0.375 -8.020 2.799 1.00 0.00 C ATOM 207 CD ARG A 13 0.781 -8.512 3.658 1.00 0.00 C ATOM 208 NE ARG A 13 1.433 -9.691 3.083 1.00 0.00 N ATOM 209 CZ ARG A 13 2.755 -9.828 2.954 1.00 0.00 C ATOM 210 NH1 ARG A 13 3.569 -8.843 3.321 1.00 0.00 N ATOM 211 NH2 ARG A 13 3.261 -10.947 2.446 1.00 0.00 N ATOM 0 H ARG A 13 -0.806 -5.123 1.007 1.00 0.00 H new ATOM 0 HA ARG A 13 1.166 -6.011 2.824 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.732 -7.144 0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.755 -8.065 0.983 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.975 -7.309 3.367 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.026 -8.858 2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.513 -7.713 3.771 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.414 -8.752 4.656 1.00 0.00 H new ATOM 0 HE ARG A 13 0.840 -10.456 2.761 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.184 -7.979 3.703 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.578 -8.951 3.221 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.639 -11.701 2.155 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.271 -11.051 2.348 1.00 0.00 H new ATOM 225 N ASN A 14 2.119 -5.568 -0.265 1.00 0.00 N ATOM 226 CA ASN A 14 3.277 -5.520 -1.149 1.00 0.00 C ATOM 227 C ASN A 14 4.056 -4.222 -0.949 1.00 0.00 C ATOM 228 O ASN A 14 5.270 -4.172 -1.141 1.00 0.00 O ATOM 229 CB ASN A 14 2.826 -5.651 -2.612 1.00 0.00 C ATOM 230 CG ASN A 14 3.921 -5.316 -3.610 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.034 -4.178 -4.068 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.729 -6.306 -3.962 1.00 0.00 N ATOM 0 H ASN A 14 1.267 -5.176 -0.666 1.00 0.00 H new ATOM 0 HA ASN A 14 3.935 -6.354 -0.904 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.482 -6.670 -2.789 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.974 -4.993 -2.783 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.477 -6.139 -4.635 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.603 -7.235 -3.560 1.00 0.00 H new ATOM 239 N HIS A 15 3.358 -3.180 -0.529 1.00 0.00 N ATOM 240 CA HIS A 15 3.987 -1.882 -0.322 1.00 0.00 C ATOM 241 C HIS A 15 4.037 -1.526 1.156 1.00 0.00 C ATOM 242 O HIS A 15 3.957 -0.355 1.524 1.00 0.00 O ATOM 243 CB HIS A 15 3.240 -0.793 -1.099 1.00 0.00 C ATOM 244 CG HIS A 15 3.282 -0.977 -2.587 1.00 0.00 C ATOM 245 ND1 HIS A 15 4.389 -0.679 -3.354 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.344 -1.436 -3.448 1.00 0.00 C ATOM 247 CE1 HIS A 15 4.127 -0.948 -4.621 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.893 -1.409 -4.706 1.00 0.00 N ATOM 0 H HIS A 15 2.359 -3.205 -0.325 1.00 0.00 H new ATOM 0 HA HIS A 15 5.010 -1.944 -0.694 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.200 -0.775 -0.773 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.669 0.178 -0.850 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.347 -1.763 -3.192 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.808 -0.813 -5.448 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.425 -1.698 -5.565 1.00 0.00 H new ATOM 257 N LYS A 16 4.196 -2.537 2.000 1.00 0.00 N ATOM 258 CA LYS A 16 4.253 -2.324 3.443 1.00 0.00 C ATOM 259 C LYS A 16 5.507 -1.544 3.824 1.00 0.00 C ATOM 260 O LYS A 16 5.569 -0.927 4.887 1.00 0.00 O ATOM 261 CB LYS A 16 4.210 -3.662 4.189 1.00 0.00 C ATOM 262 CG LYS A 16 3.729 -3.542 5.630 1.00 0.00 C ATOM 263 CD LYS A 16 4.893 -3.475 6.610 1.00 0.00 C ATOM 264 CE LYS A 16 4.594 -2.542 7.777 1.00 0.00 C ATOM 265 NZ LYS A 16 4.553 -1.113 7.353 1.00 0.00 N ATOM 0 H LYS A 16 4.288 -3.511 1.713 1.00 0.00 H new ATOM 0 HA LYS A 16 3.381 -1.738 3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.554 -4.347 3.652 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.206 -4.104 4.183 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.114 -2.649 5.735 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.096 -4.395 5.875 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.108 -4.474 6.989 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.787 -3.132 6.090 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.638 -2.815 8.224 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.354 -2.670 8.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.804 -0.505 8.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.231 -0.961 6.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.595 -0.875 7.025 1.00 0.00 H new ATOM 279 N LYS A 17 6.501 -1.576 2.949 1.00 0.00 N ATOM 280 CA LYS A 17 7.746 -0.865 3.189 1.00 0.00 C ATOM 281 C LYS A 17 7.530 0.632 3.041 1.00 0.00 C ATOM 282 O LYS A 17 8.125 1.430 3.757 1.00 0.00 O ATOM 283 CB LYS A 17 8.824 -1.333 2.213 1.00 0.00 C ATOM 284 CG LYS A 17 10.220 -1.373 2.818 1.00 0.00 C ATOM 285 CD LYS A 17 11.262 -1.825 1.806 1.00 0.00 C ATOM 286 CE LYS A 17 11.118 -3.302 1.468 1.00 0.00 C ATOM 287 NZ LYS A 17 12.175 -3.764 0.526 1.00 0.00 N ATOM 0 H LYS A 17 6.469 -2.087 2.067 1.00 0.00 H new ATOM 0 HA LYS A 17 8.076 -1.079 4.205 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.566 -2.328 1.850 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.831 -0.670 1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.482 -0.383 3.192 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.226 -2.049 3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.166 -1.233 0.896 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.260 -1.639 2.204 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.167 -3.890 2.384 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.137 -3.479 1.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.040 -4.775 0.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.113 -3.221 -0.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.111 -3.619 0.956 1.00 0.00 H new ATOM 301 N PHE A 18 6.666 0.994 2.107 1.00 0.00 N ATOM 302 CA PHE A 18 6.359 2.393 1.856 1.00 0.00 C ATOM 303 C PHE A 18 5.320 2.893 2.854 1.00 0.00 C ATOM 304 O PHE A 18 5.439 3.991 3.395 1.00 0.00 O ATOM 305 CB PHE A 18 5.842 2.574 0.425 1.00 0.00 C ATOM 306 CG PHE A 18 6.207 3.898 -0.188 1.00 0.00 C ATOM 307 CD1 PHE A 18 5.600 5.069 0.238 1.00 0.00 C ATOM 308 CD2 PHE A 18 7.161 3.969 -1.190 1.00 0.00 C ATOM 309 CE1 PHE A 18 5.935 6.285 -0.325 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.501 5.184 -1.758 1.00 0.00 C ATOM 311 CZ PHE A 18 6.887 6.342 -1.324 1.00 0.00 C ATOM 0 H PHE A 18 6.164 0.338 1.509 1.00 0.00 H new ATOM 0 HA PHE A 18 7.272 2.976 1.977 1.00 0.00 H new ATOM 0 HB2 PHE A 18 6.239 1.773 -0.199 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.757 2.470 0.425 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.856 5.030 1.020 1.00 0.00 H new ATOM 0 HD2 PHE A 18 7.645 3.066 -1.532 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.453 7.190 0.015 1.00 0.00 H new ATOM 0 HE2 PHE A 18 8.245 5.226 -2.539 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.151 7.292 -1.765 1.00 0.00 H new ATOM 321 N CYS A 19 4.307 2.076 3.106 1.00 0.00 N ATOM 322 CA CYS A 19 3.254 2.451 4.037 1.00 0.00 C ATOM 323 C CYS A 19 3.605 1.992 5.450 1.00 0.00 C ATOM 324 O CYS A 19 3.168 0.928 5.904 1.00 0.00 O ATOM 325 CB CYS A 19 1.907 1.870 3.597 1.00 0.00 C ATOM 326 SG CYS A 19 1.640 1.889 1.793 1.00 0.00 S ATOM 0 H CYS A 19 4.193 1.155 2.682 1.00 0.00 H new ATOM 0 HA CYS A 19 3.168 3.538 4.039 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.833 0.843 3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.107 2.433 4.078 1.00 0.00 H new HETATM 331 N NH2 A 20 4.402 2.792 6.143 1.00 0.00 N TER 334 NH2 A 20