USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 164 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 1 PHE N :NH3+ -168:sc= -1.72 (180deg=-2.26) USER MOD Set 1.2: A 2 ASN : amide:sc= 0 K(o=-1.7,f=-2.5) USER MOD Single : A 14 ASN : amide:sc= 0.0671 K(o=0.067,f=-2) USER MOD Single : A 15 HIS : no HD1:sc= -0.441 K(o=-0.44,f=-2.5) USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= -0.115 (180deg=-0.692) USER MOD Single : A 17 LYS NZ :NH3+ 168:sc= -0.0166 (180deg=-0.219) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.998 -4.096 18.981 1.00 0.00 N ATOM 2 CA PHE A 1 -7.767 -3.581 18.323 1.00 0.00 C ATOM 3 C PHE A 1 -7.656 -4.215 16.946 1.00 0.00 C ATOM 4 O PHE A 1 -8.025 -3.576 15.981 1.00 0.00 O ATOM 5 CB PHE A 1 -6.538 -3.936 19.206 1.00 0.00 C ATOM 6 CG PHE A 1 -5.229 -3.489 18.527 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.840 -2.163 18.553 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.423 -4.413 17.884 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.666 -1.767 17.946 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.249 -4.018 17.277 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.870 -2.694 17.307 1.00 0.00 C ATOM 0 H1 PHE A 1 -9.201 -3.529 19.829 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.798 -4.030 18.320 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.856 -5.089 19.254 1.00 0.00 H new ATOM 0 HA PHE A 1 -7.807 -2.498 18.209 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -6.632 -3.453 20.179 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -6.511 -5.011 19.385 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.459 -1.432 19.052 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.716 -5.452 17.857 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.370 -0.729 17.971 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.627 -4.747 16.778 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.952 -2.383 16.831 1.00 0.00 H new ATOM 23 N ASN A 2 -7.164 -5.427 16.868 1.00 0.00 N ATOM 24 CA ASN A 2 -7.031 -6.101 15.535 1.00 0.00 C ATOM 25 C ASN A 2 -6.283 -5.158 14.578 1.00 0.00 C ATOM 26 O ASN A 2 -5.387 -4.431 14.965 1.00 0.00 O ATOM 27 CB ASN A 2 -8.471 -6.435 15.030 1.00 0.00 C ATOM 28 CG ASN A 2 -9.217 -7.242 16.099 1.00 0.00 C ATOM 29 OD1 ASN A 2 -9.798 -6.694 17.014 1.00 0.00 O ATOM 30 ND2 ASN A 2 -9.223 -8.545 16.015 1.00 0.00 N ATOM 0 H ASN A 2 -6.849 -5.979 17.666 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.459 -7.027 15.597 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.013 -5.515 14.811 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.419 -7.003 14.101 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -9.715 -9.099 16.716 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.736 -9.009 15.248 1.00 0.00 H new ATOM 37 N TRP A 3 -6.697 -5.221 13.352 1.00 0.00 N ATOM 38 CA TRP A 3 -6.118 -4.390 12.252 1.00 0.00 C ATOM 39 C TRP A 3 -6.887 -3.066 12.163 1.00 0.00 C ATOM 40 O TRP A 3 -6.699 -2.312 11.228 1.00 0.00 O ATOM 41 CB TRP A 3 -6.222 -5.168 10.887 1.00 0.00 C ATOM 42 CG TRP A 3 -6.774 -6.585 11.116 1.00 0.00 C ATOM 43 CD1 TRP A 3 -6.069 -7.752 11.053 1.00 0.00 C ATOM 44 CD2 TRP A 3 -8.065 -6.880 11.444 1.00 0.00 C ATOM 45 NE1 TRP A 3 -6.952 -8.677 11.342 1.00 0.00 N ATOM 46 CE2 TRP A 3 -8.174 -8.259 11.594 1.00 0.00 C ATOM 47 CE3 TRP A 3 -9.177 -6.059 11.645 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -9.395 -8.824 11.945 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -10.397 -6.627 11.997 1.00 0.00 C ATOM 50 CH2 TRP A 3 -10.505 -8.007 12.148 1.00 0.00 C ATOM 0 H TRP A 3 -7.447 -5.841 13.047 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.068 -4.185 12.460 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.871 -4.625 10.201 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.240 -5.225 10.418 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.023 -7.883 10.819 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.705 -9.666 11.370 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -9.090 -4.989 11.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.483 -9.894 12.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -11.261 -5.998 12.153 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.453 -8.446 12.423 1.00 0.00 H new ATOM 61 N ARG A 4 -7.734 -2.814 13.135 1.00 0.00 N ATOM 62 CA ARG A 4 -8.526 -1.543 13.135 1.00 0.00 C ATOM 63 C ARG A 4 -7.551 -0.362 13.123 1.00 0.00 C ATOM 64 O ARG A 4 -7.754 0.634 12.458 1.00 0.00 O ATOM 65 CB ARG A 4 -9.396 -1.439 14.395 1.00 0.00 C ATOM 66 CG ARG A 4 -10.434 -2.585 14.430 1.00 0.00 C ATOM 67 CD ARG A 4 -11.402 -2.377 15.612 1.00 0.00 C ATOM 68 NE ARG A 4 -10.623 -2.245 16.885 1.00 0.00 N ATOM 69 CZ ARG A 4 -11.193 -1.815 17.986 1.00 0.00 C ATOM 70 NH1 ARG A 4 -12.461 -1.500 17.999 1.00 0.00 N ATOM 71 NH2 ARG A 4 -10.464 -1.709 19.062 1.00 0.00 N ATOM 0 H ARG A 4 -7.910 -3.433 13.926 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.172 -1.532 12.257 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.767 -1.483 15.284 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.907 -0.476 14.413 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.990 -2.613 13.493 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.927 -3.545 14.528 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -12.004 -1.483 15.449 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.092 -3.218 15.682 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.634 -2.493 16.896 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -13.017 -1.587 17.148 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.895 -1.167 18.860 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.475 -1.958 19.035 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.883 -1.377 19.931 1.00 0.00 H new ATOM 85 N CYS A 5 -6.510 -0.560 13.887 1.00 0.00 N ATOM 86 CA CYS A 5 -5.426 0.456 14.032 1.00 0.00 C ATOM 87 C CYS A 5 -4.511 0.487 12.807 1.00 0.00 C ATOM 88 O CYS A 5 -3.859 1.481 12.550 1.00 0.00 O ATOM 89 CB CYS A 5 -4.639 0.113 15.303 1.00 0.00 C ATOM 90 SG CYS A 5 -4.945 1.219 16.699 1.00 0.00 S ATOM 0 H CYS A 5 -6.362 -1.409 14.433 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.860 1.453 14.110 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.885 -0.906 15.603 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.574 0.129 15.071 1.00 0.00 H new ATOM 95 N CYS A 6 -4.496 -0.610 12.092 1.00 0.00 N ATOM 96 CA CYS A 6 -3.650 -0.723 10.863 1.00 0.00 C ATOM 97 C CYS A 6 -4.188 0.290 9.837 1.00 0.00 C ATOM 98 O CYS A 6 -3.455 0.812 9.019 1.00 0.00 O ATOM 99 CB CYS A 6 -3.765 -2.156 10.332 1.00 0.00 C ATOM 100 SG CYS A 6 -2.530 -2.775 9.169 1.00 0.00 S ATOM 0 H CYS A 6 -5.041 -1.444 12.310 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.601 -0.510 11.066 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.767 -2.824 11.193 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.740 -2.250 9.854 1.00 0.00 H new ATOM 105 N LEU A 7 -5.475 0.518 9.940 1.00 0.00 N ATOM 106 CA LEU A 7 -6.192 1.468 9.040 1.00 0.00 C ATOM 107 C LEU A 7 -5.986 2.911 9.526 1.00 0.00 C ATOM 108 O LEU A 7 -5.928 3.823 8.723 1.00 0.00 O ATOM 109 CB LEU A 7 -7.697 1.131 9.046 1.00 0.00 C ATOM 110 CG LEU A 7 -7.949 -0.350 8.638 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.450 -0.664 8.804 1.00 0.00 C ATOM 112 CD2 LEU A 7 -7.551 -0.587 7.162 1.00 0.00 C ATOM 0 H LEU A 7 -6.074 0.069 10.633 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.796 1.376 8.029 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.108 1.311 10.039 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.223 1.794 8.359 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.346 -0.997 9.274 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.639 -1.700 8.521 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.740 -0.513 9.844 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.033 -0.001 8.165 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.735 -1.628 6.898 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.144 0.061 6.517 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.493 -0.361 7.030 1.00 0.00 H new ATOM 124 N ILE A 8 -5.881 3.074 10.823 1.00 0.00 N ATOM 125 CA ILE A 8 -5.679 4.444 11.398 1.00 0.00 C ATOM 126 C ILE A 8 -4.194 4.823 11.247 1.00 0.00 C ATOM 127 O ILE A 8 -3.344 4.003 11.531 1.00 0.00 O ATOM 128 CB ILE A 8 -6.058 4.458 12.906 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.532 3.984 13.058 1.00 0.00 C ATOM 130 CG2 ILE A 8 -5.933 5.926 13.411 1.00 0.00 C ATOM 131 CD1 ILE A 8 -7.906 3.813 14.543 1.00 0.00 C ATOM 0 H ILE A 8 -5.926 2.320 11.508 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.313 5.156 10.870 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.405 3.800 13.479 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.201 4.708 12.592 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.670 3.039 12.533 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.193 5.970 14.469 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.908 6.272 13.274 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.610 6.565 12.844 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.941 3.481 14.622 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.251 3.071 15.000 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.790 4.766 15.059 1.00 0.00 H new ATOM 143 N PRO A 9 -3.909 6.032 10.817 1.00 0.00 N ATOM 144 CA PRO A 9 -2.514 6.524 10.621 1.00 0.00 C ATOM 145 C PRO A 9 -1.906 6.792 11.996 1.00 0.00 C ATOM 146 O PRO A 9 -0.804 6.379 12.297 1.00 0.00 O ATOM 147 CB PRO A 9 -2.651 7.782 9.780 1.00 0.00 C ATOM 148 CG PRO A 9 -4.068 8.299 10.084 1.00 0.00 C ATOM 149 CD PRO A 9 -4.908 7.086 10.467 1.00 0.00 C ATOM 0 HA PRO A 9 -1.855 5.816 10.118 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.894 8.520 10.045 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.527 7.565 8.719 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.048 9.027 10.895 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.490 8.802 9.214 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.563 7.307 11.310 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.546 6.769 9.642 1.00 0.00 H new ATOM 157 N ALA A 10 -2.682 7.483 12.788 1.00 0.00 N ATOM 158 CA ALA A 10 -2.262 7.848 14.175 1.00 0.00 C ATOM 159 C ALA A 10 -1.942 6.625 15.052 1.00 0.00 C ATOM 160 O ALA A 10 -1.467 6.790 16.159 1.00 0.00 O ATOM 161 CB ALA A 10 -3.391 8.666 14.815 1.00 0.00 C ATOM 0 H ALA A 10 -3.610 7.817 12.527 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.340 8.425 14.108 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.108 8.945 15.830 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.566 9.567 14.227 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.302 8.068 14.844 1.00 0.00 H new ATOM 167 N CYS A 11 -2.207 5.445 14.541 1.00 0.00 N ATOM 168 CA CYS A 11 -1.933 4.198 15.318 1.00 0.00 C ATOM 169 C CYS A 11 -0.978 3.252 14.580 1.00 0.00 C ATOM 170 O CYS A 11 -0.063 2.723 15.181 1.00 0.00 O ATOM 171 CB CYS A 11 -3.245 3.474 15.574 1.00 0.00 C ATOM 172 SG CYS A 11 -3.183 2.191 16.848 1.00 0.00 S ATOM 0 H CYS A 11 -2.604 5.294 13.613 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.457 4.489 16.254 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.998 4.209 15.858 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.579 3.021 14.641 1.00 0.00 H new ATOM 177 N ARG A 12 -1.219 3.066 13.305 1.00 0.00 N ATOM 178 CA ARG A 12 -0.334 2.152 12.505 1.00 0.00 C ATOM 179 C ARG A 12 1.126 2.613 12.524 1.00 0.00 C ATOM 180 O ARG A 12 2.025 1.808 12.392 1.00 0.00 O ATOM 181 CB ARG A 12 -0.842 2.076 11.030 1.00 0.00 C ATOM 182 CG ARG A 12 -0.758 3.425 10.266 1.00 0.00 C ATOM 183 CD ARG A 12 0.283 3.363 9.126 1.00 0.00 C ATOM 184 NE ARG A 12 1.657 3.239 9.703 1.00 0.00 N ATOM 185 CZ ARG A 12 2.653 2.734 9.019 1.00 0.00 C ATOM 186 NH1 ARG A 12 2.479 2.311 7.794 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.819 2.664 9.596 1.00 0.00 N ATOM 0 H ARG A 12 -1.981 3.501 12.785 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.379 1.164 12.964 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.258 1.328 10.493 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.877 1.733 11.029 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.736 3.673 9.854 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.493 4.222 10.960 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.074 2.514 8.475 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.216 4.260 8.511 1.00 0.00 H new ATOM 0 HE ARG A 12 1.823 3.557 10.658 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.558 2.372 7.359 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.264 1.920 7.273 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.935 2.997 10.553 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.616 2.276 9.091 1.00 0.00 H new ATOM 201 N ARG A 13 1.322 3.898 12.688 1.00 0.00 N ATOM 202 CA ARG A 13 2.709 4.462 12.727 1.00 0.00 C ATOM 203 C ARG A 13 3.416 3.926 13.977 1.00 0.00 C ATOM 204 O ARG A 13 4.602 3.658 13.957 1.00 0.00 O ATOM 205 CB ARG A 13 2.612 5.993 12.770 1.00 0.00 C ATOM 206 CG ARG A 13 2.027 6.487 11.432 1.00 0.00 C ATOM 207 CD ARG A 13 1.691 7.984 11.546 1.00 0.00 C ATOM 208 NE ARG A 13 0.903 8.382 10.338 1.00 0.00 N ATOM 209 CZ ARG A 13 1.473 8.673 9.194 1.00 0.00 C ATOM 210 NH1 ARG A 13 2.773 8.626 9.062 1.00 0.00 N ATOM 211 NH2 ARG A 13 0.700 9.007 8.198 1.00 0.00 N ATOM 0 H ARG A 13 0.577 4.586 12.797 1.00 0.00 H new ATOM 0 HA ARG A 13 3.279 4.169 11.845 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.979 6.309 13.599 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.597 6.430 12.937 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.743 6.323 10.626 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.131 5.919 11.182 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.118 8.177 12.453 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.605 8.574 11.615 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.114 8.429 10.407 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.357 8.360 9.855 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.203 8.855 8.166 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.312 9.035 8.325 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.107 9.240 7.292 1.00 0.00 H new ATOM 225 N ASN A 14 2.645 3.788 15.027 1.00 0.00 N ATOM 226 CA ASN A 14 3.184 3.270 16.323 1.00 0.00 C ATOM 227 C ASN A 14 3.477 1.775 16.126 1.00 0.00 C ATOM 228 O ASN A 14 4.423 1.240 16.669 1.00 0.00 O ATOM 229 CB ASN A 14 2.129 3.458 17.429 1.00 0.00 C ATOM 230 CG ASN A 14 1.704 4.930 17.482 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.920 5.390 16.678 1.00 0.00 O ATOM 232 ND2 ASN A 14 2.198 5.700 18.413 1.00 0.00 N ATOM 0 H ASN A 14 1.651 4.016 15.041 1.00 0.00 H new ATOM 0 HA ASN A 14 4.088 3.804 16.615 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.264 2.825 17.233 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.537 3.151 18.392 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.925 6.681 18.461 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.857 5.320 19.092 1.00 0.00 H new ATOM 239 N HIS A 15 2.630 1.165 15.333 1.00 0.00 N ATOM 240 CA HIS A 15 2.747 -0.292 15.012 1.00 0.00 C ATOM 241 C HIS A 15 3.449 -0.415 13.647 1.00 0.00 C ATOM 242 O HIS A 15 3.222 -1.354 12.913 1.00 0.00 O ATOM 243 CB HIS A 15 1.332 -0.897 14.950 1.00 0.00 C ATOM 244 CG HIS A 15 0.565 -0.541 16.226 1.00 0.00 C ATOM 245 ND1 HIS A 15 0.990 -0.737 17.431 1.00 0.00 N ATOM 246 CD2 HIS A 15 -0.679 0.038 16.390 1.00 0.00 C ATOM 247 CE1 HIS A 15 0.102 -0.322 18.277 1.00 0.00 C ATOM 248 NE2 HIS A 15 -0.953 0.168 17.673 1.00 0.00 N ATOM 0 H HIS A 15 1.841 1.630 14.883 1.00 0.00 H new ATOM 0 HA HIS A 15 3.322 -0.825 15.769 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.801 -0.518 14.077 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.393 -1.980 14.840 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.332 0.340 15.584 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.217 -0.373 19.350 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.793 0.560 18.098 1.00 0.00 H new ATOM 256 N LYS A 16 4.281 0.561 13.374 1.00 0.00 N ATOM 257 CA LYS A 16 5.072 0.661 12.107 1.00 0.00 C ATOM 258 C LYS A 16 5.429 -0.613 11.320 1.00 0.00 C ATOM 259 O LYS A 16 5.385 -0.586 10.105 1.00 0.00 O ATOM 260 CB LYS A 16 6.391 1.449 12.421 1.00 0.00 C ATOM 261 CG LYS A 16 6.943 1.265 13.871 1.00 0.00 C ATOM 262 CD LYS A 16 7.217 -0.213 14.222 1.00 0.00 C ATOM 263 CE LYS A 16 7.933 -0.301 15.581 1.00 0.00 C ATOM 264 NZ LYS A 16 9.259 0.376 15.515 1.00 0.00 N ATOM 0 H LYS A 16 4.451 1.335 14.016 1.00 0.00 H new ATOM 0 HA LYS A 16 4.380 1.159 11.427 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.160 1.137 11.714 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.212 2.510 12.249 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.865 1.837 13.980 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.227 1.676 14.583 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.279 -0.768 14.258 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.830 -0.673 13.447 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.319 0.163 16.353 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.065 -1.346 15.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.880 -0.004 16.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.689 0.206 14.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.134 1.399 15.658 1.00 0.00 H new ATOM 278 N LYS A 17 5.764 -1.678 12.000 1.00 0.00 N ATOM 279 CA LYS A 17 6.128 -2.950 11.300 1.00 0.00 C ATOM 280 C LYS A 17 4.904 -3.830 11.106 1.00 0.00 C ATOM 281 O LYS A 17 4.687 -4.364 10.035 1.00 0.00 O ATOM 282 CB LYS A 17 7.206 -3.669 12.148 1.00 0.00 C ATOM 283 CG LYS A 17 7.674 -5.000 11.494 1.00 0.00 C ATOM 284 CD LYS A 17 8.287 -4.785 10.081 1.00 0.00 C ATOM 285 CE LYS A 17 9.515 -3.849 10.133 1.00 0.00 C ATOM 286 NZ LYS A 17 10.551 -4.406 11.050 1.00 0.00 N ATOM 0 H LYS A 17 5.802 -1.723 13.018 1.00 0.00 H new ATOM 0 HA LYS A 17 6.522 -2.734 10.307 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.063 -3.009 12.279 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.807 -3.874 13.142 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.412 -5.478 12.138 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.827 -5.682 11.419 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.579 -5.747 9.660 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.533 -4.362 9.417 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.932 -3.728 9.133 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.212 -2.859 10.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.442 -3.885 10.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.230 -4.311 12.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.704 -5.411 10.831 1.00 0.00 H new ATOM 300 N PHE A 18 4.143 -3.948 12.157 1.00 0.00 N ATOM 301 CA PHE A 18 2.895 -4.773 12.127 1.00 0.00 C ATOM 302 C PHE A 18 1.974 -4.216 11.034 1.00 0.00 C ATOM 303 O PHE A 18 1.155 -4.911 10.466 1.00 0.00 O ATOM 304 CB PHE A 18 2.223 -4.652 13.471 1.00 0.00 C ATOM 305 CG PHE A 18 1.030 -5.616 13.584 1.00 0.00 C ATOM 306 CD1 PHE A 18 1.229 -6.960 13.849 1.00 0.00 C ATOM 307 CD2 PHE A 18 -0.262 -5.148 13.418 1.00 0.00 C ATOM 308 CE1 PHE A 18 0.154 -7.819 13.946 1.00 0.00 C ATOM 309 CE2 PHE A 18 -1.338 -6.007 13.514 1.00 0.00 C ATOM 310 CZ PHE A 18 -1.130 -7.344 13.779 1.00 0.00 C ATOM 0 H PHE A 18 4.334 -3.501 13.054 1.00 0.00 H new ATOM 0 HA PHE A 18 3.118 -5.819 11.918 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.943 -4.866 14.261 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.882 -3.627 13.619 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.232 -7.338 13.981 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.430 -4.101 13.212 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.318 -8.866 14.153 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.342 -5.632 13.382 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.971 -8.018 13.856 1.00 0.00 H new ATOM 320 N CYS A 19 2.195 -2.947 10.810 1.00 0.00 N ATOM 321 CA CYS A 19 1.433 -2.145 9.804 1.00 0.00 C ATOM 322 C CYS A 19 2.188 -0.849 9.495 1.00 0.00 C ATOM 323 O CYS A 19 2.560 -0.573 8.373 1.00 0.00 O ATOM 324 CB CYS A 19 0.049 -1.845 10.387 1.00 0.00 C ATOM 325 SG CYS A 19 -1.060 -3.270 10.458 1.00 0.00 S ATOM 0 H CYS A 19 2.906 -2.410 11.307 1.00 0.00 H new ATOM 0 HA CYS A 19 1.325 -2.699 8.871 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.172 -1.446 11.394 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.421 -1.064 9.790 1.00 0.00 H new