USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 14 ASN : amide:sc= -0.684 K(o=-0.68,f=-2.9!) USER MOD Single : A 15 HIS : no HE2:sc= 0.529 K(o=0.53,f=-3.7!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 169:sc=-0.00578 (180deg=-0.182) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -7.087 -4.981 17.893 1.00 0.00 N ATOM 2 CA PHE A 1 -6.060 -4.398 16.989 1.00 0.00 C ATOM 3 C PHE A 1 -6.406 -4.754 15.550 1.00 0.00 C ATOM 4 O PHE A 1 -7.079 -3.972 14.909 1.00 0.00 O ATOM 5 CB PHE A 1 -4.656 -4.954 17.392 1.00 0.00 C ATOM 6 CG PHE A 1 -3.565 -4.490 16.408 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.067 -3.202 16.464 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.069 -5.357 15.449 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.093 -2.789 15.579 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.095 -4.944 14.564 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.608 -3.660 14.629 1.00 0.00 C ATOM 0 H1 PHE A 1 -6.858 -4.742 18.879 1.00 0.00 H new ATOM 0 H2 PHE A 1 -8.022 -4.594 17.652 1.00 0.00 H new ATOM 0 H3 PHE A 1 -7.101 -6.015 17.782 1.00 0.00 H new ATOM 0 HA PHE A 1 -6.038 -3.312 17.077 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.406 -4.620 18.399 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.687 -6.043 17.416 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.443 -2.514 17.206 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.449 -6.367 15.393 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.710 -1.781 15.631 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.715 -5.629 13.820 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.846 -3.335 13.936 1.00 0.00 H new ATOM 23 N ASN A 2 -5.958 -5.893 15.069 1.00 0.00 N ATOM 24 CA ASN A 2 -6.270 -6.288 13.656 1.00 0.00 C ATOM 25 C ASN A 2 -5.895 -5.097 12.762 1.00 0.00 C ATOM 26 O ASN A 2 -4.916 -4.410 12.988 1.00 0.00 O ATOM 27 CB ASN A 2 -7.791 -6.635 13.586 1.00 0.00 C ATOM 28 CG ASN A 2 -8.123 -7.698 14.637 1.00 0.00 C ATOM 29 OD1 ASN A 2 -8.356 -7.397 15.791 1.00 0.00 O ATOM 30 ND2 ASN A 2 -8.155 -8.953 14.280 1.00 0.00 N ATOM 0 H ASN A 2 -5.393 -6.562 15.591 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.712 -7.162 13.319 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.387 -5.739 13.759 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.046 -7.000 12.591 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -8.375 -9.673 14.968 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -7.961 -9.213 13.313 1.00 0.00 H new ATOM 37 N TRP A 3 -6.710 -4.912 11.774 1.00 0.00 N ATOM 38 CA TRP A 3 -6.538 -3.804 10.787 1.00 0.00 C ATOM 39 C TRP A 3 -7.309 -2.596 11.336 1.00 0.00 C ATOM 40 O TRP A 3 -7.196 -1.505 10.814 1.00 0.00 O ATOM 41 CB TRP A 3 -7.120 -4.224 9.396 1.00 0.00 C ATOM 42 CG TRP A 3 -7.444 -5.727 9.397 1.00 0.00 C ATOM 43 CD1 TRP A 3 -6.701 -6.726 8.838 1.00 0.00 C ATOM 44 CD2 TRP A 3 -8.535 -6.283 9.994 1.00 0.00 C ATOM 45 NE1 TRP A 3 -7.371 -7.819 9.121 1.00 0.00 N ATOM 46 CE2 TRP A 3 -8.482 -7.662 9.811 1.00 0.00 C ATOM 47 CE3 TRP A 3 -9.589 -5.708 10.706 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -9.482 -8.469 10.342 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -10.587 -6.518 11.236 1.00 0.00 C ATOM 50 CH2 TRP A 3 -10.533 -7.897 11.053 1.00 0.00 C ATOM 0 H TRP A 3 -7.523 -5.503 11.597 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.483 -3.566 10.649 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.021 -3.649 9.180 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.401 -3.998 8.608 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.775 -6.638 8.289 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.049 -8.740 8.823 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -9.629 -4.638 10.845 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.443 -9.539 10.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -11.403 -6.078 11.789 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.309 -8.525 11.464 1.00 0.00 H new ATOM 61 N ARG A 4 -8.070 -2.843 12.380 1.00 0.00 N ATOM 62 CA ARG A 4 -8.889 -1.781 13.042 1.00 0.00 C ATOM 63 C ARG A 4 -7.997 -0.631 13.491 1.00 0.00 C ATOM 64 O ARG A 4 -8.389 0.520 13.500 1.00 0.00 O ATOM 65 CB ARG A 4 -9.599 -2.382 14.262 1.00 0.00 C ATOM 66 CG ARG A 4 -10.674 -1.422 14.832 1.00 0.00 C ATOM 67 CD ARG A 4 -11.823 -1.193 13.822 1.00 0.00 C ATOM 68 NE ARG A 4 -12.752 -0.169 14.395 1.00 0.00 N ATOM 69 CZ ARG A 4 -12.465 1.111 14.364 1.00 0.00 C ATOM 70 NH1 ARG A 4 -11.350 1.533 13.827 1.00 0.00 N ATOM 71 NH2 ARG A 4 -13.325 1.944 14.882 1.00 0.00 N ATOM 0 H ARG A 4 -8.157 -3.764 12.810 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.624 -1.401 12.332 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.066 -3.326 13.982 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.865 -2.607 15.036 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -11.078 -1.834 15.757 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.213 -0.467 15.083 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.426 -0.853 12.865 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.355 -2.126 13.633 1.00 0.00 H new ATOM 0 HE ARG A 4 -13.628 -0.473 14.819 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.692 0.865 13.426 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.138 2.531 13.809 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -14.190 1.594 15.295 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.133 2.946 14.874 1.00 0.00 H new ATOM 85 N CYS A 5 -6.812 -1.033 13.852 1.00 0.00 N ATOM 86 CA CYS A 5 -5.771 -0.077 14.331 1.00 0.00 C ATOM 87 C CYS A 5 -4.941 0.400 13.144 1.00 0.00 C ATOM 88 O CYS A 5 -4.672 1.572 13.017 1.00 0.00 O ATOM 89 CB CYS A 5 -4.877 -0.784 15.331 1.00 0.00 C ATOM 90 SG CYS A 5 -3.796 0.206 16.398 1.00 0.00 S ATOM 0 H CYS A 5 -6.512 -2.008 13.835 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.243 0.782 14.807 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.517 -1.384 15.978 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.245 -1.477 14.775 1.00 0.00 H new ATOM 95 N CYS A 6 -4.560 -0.523 12.303 1.00 0.00 N ATOM 96 CA CYS A 6 -3.734 -0.173 11.099 1.00 0.00 C ATOM 97 C CYS A 6 -4.367 0.909 10.203 1.00 0.00 C ATOM 98 O CYS A 6 -3.653 1.651 9.554 1.00 0.00 O ATOM 99 CB CYS A 6 -3.507 -1.459 10.305 1.00 0.00 C ATOM 100 SG CYS A 6 -2.779 -2.815 11.258 1.00 0.00 S ATOM 0 H CYS A 6 -4.785 -1.514 12.395 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.794 0.258 11.445 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.461 -1.791 9.896 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.857 -1.238 9.458 1.00 0.00 H new ATOM 105 N LEU A 7 -5.677 0.975 10.191 1.00 0.00 N ATOM 106 CA LEU A 7 -6.377 2.000 9.350 1.00 0.00 C ATOM 107 C LEU A 7 -6.370 3.377 10.048 1.00 0.00 C ATOM 108 O LEU A 7 -6.844 4.357 9.508 1.00 0.00 O ATOM 109 CB LEU A 7 -7.833 1.490 9.083 1.00 0.00 C ATOM 110 CG LEU A 7 -8.671 1.235 10.376 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.233 2.544 10.969 1.00 0.00 C ATOM 112 CD2 LEU A 7 -9.848 0.293 10.048 1.00 0.00 C ATOM 0 H LEU A 7 -6.293 0.364 10.727 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.860 2.132 8.400 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.354 2.221 8.465 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.782 0.565 8.509 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.007 0.784 11.114 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.809 2.319 11.867 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.409 3.211 11.224 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.878 3.028 10.236 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.433 0.114 10.950 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.481 0.753 9.289 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.462 -0.655 9.673 1.00 0.00 H new ATOM 124 N ILE A 8 -5.820 3.383 11.237 1.00 0.00 N ATOM 125 CA ILE A 8 -5.705 4.615 12.082 1.00 0.00 C ATOM 126 C ILE A 8 -4.321 5.216 11.743 1.00 0.00 C ATOM 127 O ILE A 8 -3.384 4.469 11.529 1.00 0.00 O ATOM 128 CB ILE A 8 -5.743 4.246 13.597 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.953 3.332 13.951 1.00 0.00 C ATOM 130 CG2 ILE A 8 -5.760 5.526 14.468 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.298 4.063 13.875 1.00 0.00 C ATOM 0 H ILE A 8 -5.430 2.549 11.675 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.525 5.307 11.888 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.836 3.681 13.812 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.969 2.481 13.271 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.818 2.934 14.957 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.787 5.249 15.522 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.863 6.113 14.270 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.642 6.119 14.227 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.102 3.373 14.132 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.298 4.898 14.575 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.452 4.438 12.863 1.00 0.00 H new ATOM 143 N PRO A 9 -4.210 6.524 11.701 1.00 0.00 N ATOM 144 CA PRO A 9 -2.906 7.220 11.498 1.00 0.00 C ATOM 145 C PRO A 9 -2.081 7.117 12.781 1.00 0.00 C ATOM 146 O PRO A 9 -0.888 6.881 12.751 1.00 0.00 O ATOM 147 CB PRO A 9 -3.284 8.649 11.143 1.00 0.00 C ATOM 148 CG PRO A 9 -4.661 8.865 11.787 1.00 0.00 C ATOM 149 CD PRO A 9 -5.334 7.497 11.843 1.00 0.00 C ATOM 0 HA PRO A 9 -2.287 6.789 10.711 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.552 9.359 11.528 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.326 8.790 10.063 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.560 9.288 12.786 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.257 9.566 11.203 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.867 7.354 12.783 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.064 7.380 11.042 1.00 0.00 H new ATOM 157 N ALA A 10 -2.781 7.304 13.870 1.00 0.00 N ATOM 158 CA ALA A 10 -2.155 7.242 15.225 1.00 0.00 C ATOM 159 C ALA A 10 -1.709 5.815 15.603 1.00 0.00 C ATOM 160 O ALA A 10 -1.278 5.591 16.718 1.00 0.00 O ATOM 161 CB ALA A 10 -3.178 7.766 16.246 1.00 0.00 C ATOM 0 H ALA A 10 -3.782 7.501 13.877 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.255 7.857 15.222 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.745 7.731 17.246 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.443 8.795 16.001 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.073 7.144 16.216 1.00 0.00 H new ATOM 167 N CYS A 11 -1.823 4.897 14.673 1.00 0.00 N ATOM 168 CA CYS A 11 -1.418 3.480 14.925 1.00 0.00 C ATOM 169 C CYS A 11 -0.370 3.011 13.916 1.00 0.00 C ATOM 170 O CYS A 11 0.664 2.494 14.290 1.00 0.00 O ATOM 171 CB CYS A 11 -2.598 2.542 14.783 1.00 0.00 C ATOM 172 SG CYS A 11 -2.274 0.812 15.216 1.00 0.00 S ATOM 0 H CYS A 11 -2.185 5.074 13.736 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.017 3.457 15.938 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.410 2.910 15.410 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.949 2.581 13.752 1.00 0.00 H new ATOM 177 N ARG A 12 -0.674 3.214 12.657 1.00 0.00 N ATOM 178 CA ARG A 12 0.272 2.780 11.582 1.00 0.00 C ATOM 179 C ARG A 12 1.640 3.449 11.700 1.00 0.00 C ATOM 180 O ARG A 12 2.663 2.806 11.575 1.00 0.00 O ATOM 181 CB ARG A 12 -0.326 3.107 10.193 1.00 0.00 C ATOM 182 CG ARG A 12 -0.365 4.635 9.954 1.00 0.00 C ATOM 183 CD ARG A 12 -0.807 4.935 8.552 1.00 0.00 C ATOM 184 NE ARG A 12 -2.228 4.484 8.392 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.236 5.319 8.326 1.00 0.00 C ATOM 186 NH1 ARG A 12 -3.056 6.611 8.391 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.428 4.812 8.195 1.00 0.00 N ATOM 0 H ARG A 12 -1.531 3.659 12.329 1.00 0.00 H new ATOM 0 HA ARG A 12 0.413 1.705 11.699 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.269 2.628 9.415 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.334 2.698 10.121 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.046 5.103 10.665 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.622 5.062 10.130 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.724 6.003 8.349 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.165 4.424 7.835 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.418 3.484 8.332 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.115 6.990 8.495 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.857 7.241 8.337 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.550 3.800 8.148 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.240 5.426 8.140 1.00 0.00 H new ATOM 201 N ARG A 13 1.597 4.734 11.943 1.00 0.00 N ATOM 202 CA ARG A 13 2.858 5.505 12.074 1.00 0.00 C ATOM 203 C ARG A 13 3.481 5.300 13.460 1.00 0.00 C ATOM 204 O ARG A 13 4.652 5.552 13.663 1.00 0.00 O ATOM 205 CB ARG A 13 2.559 7.006 11.829 1.00 0.00 C ATOM 206 CG ARG A 13 2.751 7.294 10.319 1.00 0.00 C ATOM 207 CD ARG A 13 2.442 8.767 9.997 1.00 0.00 C ATOM 208 NE ARG A 13 0.962 8.977 10.031 1.00 0.00 N ATOM 209 CZ ARG A 13 0.200 8.610 9.030 1.00 0.00 C ATOM 210 NH1 ARG A 13 0.711 8.040 7.971 1.00 0.00 N ATOM 211 NH2 ARG A 13 -1.079 8.833 9.122 1.00 0.00 N ATOM 0 H ARG A 13 0.741 5.278 12.055 1.00 0.00 H new ATOM 0 HA ARG A 13 3.575 5.150 11.333 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.541 7.247 12.136 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.227 7.629 12.423 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.775 7.061 10.028 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.098 6.645 9.735 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.931 9.420 10.720 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.836 9.027 9.015 1.00 0.00 H new ATOM 0 HE ARG A 13 0.537 9.414 10.849 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.716 7.875 7.915 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.105 7.760 7.200 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.460 9.281 9.955 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.700 8.560 8.361 1.00 0.00 H new ATOM 225 N ASN A 14 2.654 4.842 14.367 1.00 0.00 N ATOM 226 CA ASN A 14 3.085 4.582 15.775 1.00 0.00 C ATOM 227 C ASN A 14 3.521 3.120 15.965 1.00 0.00 C ATOM 228 O ASN A 14 3.999 2.759 17.024 1.00 0.00 O ATOM 229 CB ASN A 14 1.909 4.907 16.709 1.00 0.00 C ATOM 230 CG ASN A 14 1.518 6.385 16.554 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.157 6.842 15.487 1.00 0.00 O ATOM 232 ND2 ASN A 14 1.573 7.166 17.598 1.00 0.00 N ATOM 0 H ASN A 14 1.673 4.632 14.184 1.00 0.00 H new ATOM 0 HA ASN A 14 3.943 5.212 16.009 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.057 4.269 16.473 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.185 4.700 17.743 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.314 8.149 17.514 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.874 6.793 18.498 1.00 0.00 H new ATOM 239 N HIS A 15 3.342 2.326 14.936 1.00 0.00 N ATOM 240 CA HIS A 15 3.725 0.879 14.993 1.00 0.00 C ATOM 241 C HIS A 15 4.432 0.487 13.690 1.00 0.00 C ATOM 242 O HIS A 15 5.627 0.269 13.697 1.00 0.00 O ATOM 243 CB HIS A 15 2.451 0.032 15.190 1.00 0.00 C ATOM 244 CG HIS A 15 1.771 0.414 16.510 1.00 0.00 C ATOM 245 ND1 HIS A 15 0.618 0.988 16.614 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.191 0.255 17.820 1.00 0.00 C ATOM 247 CE1 HIS A 15 0.333 1.174 17.863 1.00 0.00 C ATOM 248 NE2 HIS A 15 1.284 0.733 18.648 1.00 0.00 N ATOM 0 H HIS A 15 2.941 2.624 14.047 1.00 0.00 H new ATOM 0 HA HIS A 15 4.405 0.702 15.826 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.765 0.191 14.358 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.705 -1.028 15.195 1.00 0.00 H new ATOM 0 HD1 HIS A 15 0.022 1.254 15.830 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.126 -0.195 18.120 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.578 1.636 18.215 1.00 0.00 H new ATOM 256 N LYS A 16 3.655 0.419 12.632 1.00 0.00 N ATOM 257 CA LYS A 16 4.109 0.059 11.246 1.00 0.00 C ATOM 258 C LYS A 16 4.370 -1.446 11.103 1.00 0.00 C ATOM 259 O LYS A 16 3.763 -2.101 10.277 1.00 0.00 O ATOM 260 CB LYS A 16 5.409 0.855 10.893 1.00 0.00 C ATOM 261 CG LYS A 16 5.785 0.643 9.409 1.00 0.00 C ATOM 262 CD LYS A 16 7.071 1.437 9.100 1.00 0.00 C ATOM 263 CE LYS A 16 7.461 1.233 7.627 1.00 0.00 C ATOM 264 NZ LYS A 16 8.704 1.997 7.325 1.00 0.00 N ATOM 0 H LYS A 16 2.655 0.613 12.681 1.00 0.00 H new ATOM 0 HA LYS A 16 3.309 0.325 10.555 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.257 1.917 11.088 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.229 0.527 11.533 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.939 -0.417 9.207 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.972 0.976 8.763 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.914 2.497 9.302 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.880 1.105 9.750 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.616 0.173 7.426 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.652 1.566 6.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.964 1.856 6.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.541 3.009 7.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.476 1.660 7.935 1.00 0.00 H new ATOM 278 N LYS A 17 5.264 -1.945 11.916 1.00 0.00 N ATOM 279 CA LYS A 17 5.614 -3.400 11.877 1.00 0.00 C ATOM 280 C LYS A 17 4.569 -4.309 12.523 1.00 0.00 C ATOM 281 O LYS A 17 4.582 -5.506 12.315 1.00 0.00 O ATOM 282 CB LYS A 17 7.010 -3.600 12.565 1.00 0.00 C ATOM 283 CG LYS A 17 7.242 -2.741 13.851 1.00 0.00 C ATOM 284 CD LYS A 17 6.203 -2.970 14.980 1.00 0.00 C ATOM 285 CE LYS A 17 6.178 -4.443 15.443 1.00 0.00 C ATOM 286 NZ LYS A 17 7.516 -4.842 15.965 1.00 0.00 N ATOM 0 H LYS A 17 5.773 -1.402 12.614 1.00 0.00 H new ATOM 0 HA LYS A 17 5.647 -3.695 10.828 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.123 -4.653 12.824 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.791 -3.364 11.843 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.236 -2.958 14.242 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.231 -1.687 13.574 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.439 -2.326 15.827 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.213 -2.683 14.627 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.423 -4.575 16.218 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.897 -5.089 14.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.442 -5.763 16.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.189 -4.913 15.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.851 -4.128 16.643 1.00 0.00 H new ATOM 300 N PHE A 18 3.695 -3.712 13.289 1.00 0.00 N ATOM 301 CA PHE A 18 2.615 -4.485 13.976 1.00 0.00 C ATOM 302 C PHE A 18 1.609 -4.871 12.876 1.00 0.00 C ATOM 303 O PHE A 18 0.882 -5.840 12.975 1.00 0.00 O ATOM 304 CB PHE A 18 1.988 -3.566 15.015 1.00 0.00 C ATOM 305 CG PHE A 18 1.124 -4.276 16.082 1.00 0.00 C ATOM 306 CD1 PHE A 18 0.865 -5.641 16.080 1.00 0.00 C ATOM 307 CD2 PHE A 18 0.576 -3.505 17.094 1.00 0.00 C ATOM 308 CE1 PHE A 18 0.081 -6.210 17.062 1.00 0.00 C ATOM 309 CE2 PHE A 18 -0.208 -4.074 18.075 1.00 0.00 C ATOM 310 CZ PHE A 18 -0.456 -5.428 18.060 1.00 0.00 C ATOM 0 H PHE A 18 3.682 -2.708 13.471 1.00 0.00 H new ATOM 0 HA PHE A 18 2.969 -5.383 14.483 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.783 -3.018 15.520 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.370 -2.830 14.501 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.282 -6.263 15.302 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.766 -2.442 17.115 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.112 -7.272 17.048 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.628 -3.457 18.856 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.069 -5.875 18.828 1.00 0.00 H new ATOM 320 N CYS A 19 1.637 -4.053 11.855 1.00 0.00 N ATOM 321 CA CYS A 19 0.754 -4.219 10.659 1.00 0.00 C ATOM 322 C CYS A 19 1.581 -4.714 9.461 1.00 0.00 C ATOM 323 O CYS A 19 1.054 -5.104 8.439 1.00 0.00 O ATOM 324 CB CYS A 19 0.111 -2.866 10.344 1.00 0.00 C ATOM 325 SG CYS A 19 -0.911 -2.156 11.656 1.00 0.00 S ATOM 0 H CYS A 19 2.259 -3.247 11.800 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.022 -4.957 10.862 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.902 -2.157 10.102 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.503 -2.976 9.450 1.00 0.00 H new