USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 ASN : amide:sc= -0.022 K(o=-0.022,f=-0.94) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.0092) USER MOD Single : A 15 HIS : no HE2:sc= -3.72 K(o=-3.7,f=-7!) USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= -0.061 (180deg=-0.513) USER MOD Single : A 17 LYS NZ :NH3+ -143:sc= 0.0616 (180deg=-0.796) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.082 -4.635 18.400 1.00 0.00 N ATOM 2 CA PHE A 1 -6.892 -3.977 17.796 1.00 0.00 C ATOM 3 C PHE A 1 -6.669 -4.539 16.397 1.00 0.00 C ATOM 4 O PHE A 1 -7.216 -3.991 15.463 1.00 0.00 O ATOM 5 CB PHE A 1 -5.659 -4.231 18.713 1.00 0.00 C ATOM 6 CG PHE A 1 -4.360 -3.703 18.068 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.149 -2.346 17.903 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.383 -4.590 17.647 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.982 -1.886 17.326 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.220 -4.129 17.072 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.017 -2.777 16.910 1.00 0.00 C ATOM 0 H1 PHE A 1 -8.241 -4.256 19.356 1.00 0.00 H new ATOM 0 H2 PHE A 1 -8.918 -4.449 17.811 1.00 0.00 H new ATOM 0 H3 PHE A 1 -7.920 -5.661 18.457 1.00 0.00 H new ATOM 0 HA PHE A 1 -7.045 -2.901 17.711 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -5.813 -3.744 19.676 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -5.562 -5.299 18.908 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -4.901 -1.642 18.227 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.535 -5.652 17.771 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.825 -0.825 17.200 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.465 -4.830 16.747 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.105 -2.416 16.458 1.00 0.00 H new ATOM 23 N ASN A 2 -5.894 -5.592 16.263 1.00 0.00 N ATOM 24 CA ASN A 2 -5.649 -6.172 14.902 1.00 0.00 C ATOM 25 C ASN A 2 -5.151 -5.034 13.995 1.00 0.00 C ATOM 26 O ASN A 2 -4.421 -4.156 14.416 1.00 0.00 O ATOM 27 CB ASN A 2 -6.991 -6.794 14.393 1.00 0.00 C ATOM 28 CG ASN A 2 -7.518 -7.807 15.415 1.00 0.00 C ATOM 29 OD1 ASN A 2 -8.069 -7.450 16.438 1.00 0.00 O ATOM 30 ND2 ASN A 2 -7.369 -9.081 15.174 1.00 0.00 N ATOM 0 H ASN A 2 -5.424 -6.071 17.031 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.895 -6.960 14.910 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.729 -6.008 14.234 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -6.834 -7.283 13.432 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.714 -9.770 15.842 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.908 -9.387 14.318 1.00 0.00 H new ATOM 37 N TRP A 3 -5.581 -5.111 12.776 1.00 0.00 N ATOM 38 CA TRP A 3 -5.228 -4.111 11.722 1.00 0.00 C ATOM 39 C TRP A 3 -6.274 -2.989 11.733 1.00 0.00 C ATOM 40 O TRP A 3 -6.242 -2.113 10.892 1.00 0.00 O ATOM 41 CB TRP A 3 -5.203 -4.803 10.311 1.00 0.00 C ATOM 42 CG TRP A 3 -5.405 -6.319 10.461 1.00 0.00 C ATOM 43 CD1 TRP A 3 -4.450 -7.284 10.324 1.00 0.00 C ATOM 44 CD2 TRP A 3 -6.585 -6.922 10.782 1.00 0.00 C ATOM 45 NE1 TRP A 3 -5.088 -8.404 10.568 1.00 0.00 N ATOM 46 CE2 TRP A 3 -6.369 -8.295 10.852 1.00 0.00 C ATOM 47 CE3 TRP A 3 -7.853 -6.394 11.040 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -7.418 -9.146 11.182 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -8.900 -7.249 11.368 1.00 0.00 C ATOM 50 CH2 TRP A 3 -8.682 -8.623 11.440 1.00 0.00 C ATOM 0 H TRP A 3 -6.191 -5.858 12.445 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.240 -3.697 11.925 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.986 -4.385 9.679 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.253 -4.602 9.816 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.408 -7.155 10.072 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.618 -9.309 10.539 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.019 -5.328 10.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.252 -10.212 11.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -9.883 -6.847 11.567 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.496 -9.285 11.697 1.00 0.00 H new ATOM 61 N ARG A 4 -7.177 -3.045 12.683 1.00 0.00 N ATOM 62 CA ARG A 4 -8.238 -1.995 12.783 1.00 0.00 C ATOM 63 C ARG A 4 -7.557 -0.642 13.004 1.00 0.00 C ATOM 64 O ARG A 4 -7.959 0.381 12.488 1.00 0.00 O ATOM 65 CB ARG A 4 -9.163 -2.284 13.972 1.00 0.00 C ATOM 66 CG ARG A 4 -9.861 -3.661 13.830 1.00 0.00 C ATOM 67 CD ARG A 4 -10.779 -3.691 12.595 1.00 0.00 C ATOM 68 NE ARG A 4 -11.442 -5.031 12.548 1.00 0.00 N ATOM 69 CZ ARG A 4 -12.227 -5.371 11.555 1.00 0.00 C ATOM 70 NH1 ARG A 4 -12.454 -4.540 10.571 1.00 0.00 N ATOM 71 NH2 ARG A 4 -12.769 -6.557 11.582 1.00 0.00 N ATOM 0 H ARG A 4 -7.224 -3.774 13.394 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.830 -1.988 11.868 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.586 -2.261 14.897 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.916 -1.500 14.047 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.110 -4.446 13.748 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.445 -3.871 14.726 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.525 -2.898 12.654 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.202 -3.519 11.686 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.280 -5.695 13.305 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.018 -3.618 10.572 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.067 -4.814 9.803 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.577 -7.188 12.360 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.385 -6.854 10.825 1.00 0.00 H new ATOM 85 N CYS A 5 -6.520 -0.734 13.792 1.00 0.00 N ATOM 86 CA CYS A 5 -5.688 0.446 14.160 1.00 0.00 C ATOM 87 C CYS A 5 -4.767 0.797 12.980 1.00 0.00 C ATOM 88 O CYS A 5 -4.327 1.921 12.849 1.00 0.00 O ATOM 89 CB CYS A 5 -4.887 0.081 15.412 1.00 0.00 C ATOM 90 SG CYS A 5 -4.827 1.329 16.723 1.00 0.00 S ATOM 0 H CYS A 5 -6.206 -1.610 14.210 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.303 1.320 14.374 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.306 -0.834 15.831 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.865 -0.146 15.109 1.00 0.00 H new ATOM 95 N CYS A 6 -4.500 -0.185 12.151 1.00 0.00 N ATOM 96 CA CYS A 6 -3.617 0.046 10.961 1.00 0.00 C ATOM 97 C CYS A 6 -4.337 1.000 9.987 1.00 0.00 C ATOM 98 O CYS A 6 -3.715 1.627 9.152 1.00 0.00 O ATOM 99 CB CYS A 6 -3.340 -1.267 10.237 1.00 0.00 C ATOM 100 SG CYS A 6 -2.075 -1.217 8.947 1.00 0.00 S ATOM 0 H CYS A 6 -4.855 -1.136 12.246 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.673 0.474 11.299 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.045 -2.011 10.977 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.271 -1.615 9.790 1.00 0.00 H new ATOM 105 N LEU A 7 -5.639 1.068 10.140 1.00 0.00 N ATOM 106 CA LEU A 7 -6.483 1.952 9.273 1.00 0.00 C ATOM 107 C LEU A 7 -6.368 3.393 9.790 1.00 0.00 C ATOM 108 O LEU A 7 -6.725 4.330 9.102 1.00 0.00 O ATOM 109 CB LEU A 7 -7.956 1.495 9.347 1.00 0.00 C ATOM 110 CG LEU A 7 -8.106 -0.001 8.952 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.573 -0.432 9.160 1.00 0.00 C ATOM 112 CD2 LEU A 7 -7.725 -0.220 7.470 1.00 0.00 C ATOM 0 H LEU A 7 -6.160 0.540 10.840 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.144 1.895 8.239 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.335 1.646 10.358 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.563 2.111 8.684 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.439 -0.595 9.577 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.687 -1.481 8.885 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.846 -0.300 10.207 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.224 0.180 8.535 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.838 -1.274 7.217 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.378 0.378 6.834 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.690 0.082 7.312 1.00 0.00 H new ATOM 124 N ILE A 8 -5.868 3.512 10.996 1.00 0.00 N ATOM 125 CA ILE A 8 -5.687 4.846 11.638 1.00 0.00 C ATOM 126 C ILE A 8 -4.257 5.287 11.279 1.00 0.00 C ATOM 127 O ILE A 8 -3.369 4.458 11.278 1.00 0.00 O ATOM 128 CB ILE A 8 -5.794 4.743 13.174 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.973 3.836 13.625 1.00 0.00 C ATOM 130 CG2 ILE A 8 -5.913 6.168 13.768 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.330 4.317 13.121 1.00 0.00 C ATOM 0 H ILE A 8 -5.573 2.723 11.571 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.451 5.544 11.295 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.890 4.267 13.554 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.799 2.821 13.267 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.992 3.791 14.714 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.989 6.105 14.853 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.031 6.749 13.499 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.803 6.655 13.370 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.109 3.640 13.471 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.524 5.320 13.500 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.328 4.335 12.031 1.00 0.00 H new ATOM 143 N PRO A 9 -4.051 6.549 10.988 1.00 0.00 N ATOM 144 CA PRO A 9 -2.694 7.107 10.734 1.00 0.00 C ATOM 145 C PRO A 9 -1.956 7.291 12.064 1.00 0.00 C ATOM 146 O PRO A 9 -0.786 6.980 12.189 1.00 0.00 O ATOM 147 CB PRO A 9 -2.947 8.417 10.012 1.00 0.00 C ATOM 148 CG PRO A 9 -4.337 8.864 10.513 1.00 0.00 C ATOM 149 CD PRO A 9 -5.108 7.596 10.863 1.00 0.00 C ATOM 0 HA PRO A 9 -2.057 6.457 10.133 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.182 9.156 10.249 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.938 8.284 8.930 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.244 9.513 11.384 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.860 9.435 9.745 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.665 7.712 11.792 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.831 7.342 10.087 1.00 0.00 H new ATOM 157 N ALA A 10 -2.698 7.797 13.013 1.00 0.00 N ATOM 158 CA ALA A 10 -2.149 8.049 14.379 1.00 0.00 C ATOM 159 C ALA A 10 -1.800 6.753 15.128 1.00 0.00 C ATOM 160 O ALA A 10 -1.231 6.816 16.202 1.00 0.00 O ATOM 161 CB ALA A 10 -3.192 8.847 15.174 1.00 0.00 C ATOM 0 H ALA A 10 -3.679 8.051 12.897 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.219 8.607 14.276 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.813 9.043 16.177 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.389 9.793 14.669 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.116 8.272 15.241 1.00 0.00 H new ATOM 167 N CYS A 11 -2.144 5.624 14.552 1.00 0.00 N ATOM 168 CA CYS A 11 -1.844 4.313 15.210 1.00 0.00 C ATOM 169 C CYS A 11 -0.969 3.412 14.346 1.00 0.00 C ATOM 170 O CYS A 11 -0.046 2.804 14.847 1.00 0.00 O ATOM 171 CB CYS A 11 -3.134 3.562 15.495 1.00 0.00 C ATOM 172 SG CYS A 11 -2.987 2.152 16.621 1.00 0.00 S ATOM 0 H CYS A 11 -2.620 5.555 13.653 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.310 4.549 16.130 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.857 4.263 15.912 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.543 3.207 14.549 1.00 0.00 H new ATOM 177 N ARG A 12 -1.283 3.356 13.074 1.00 0.00 N ATOM 178 CA ARG A 12 -0.482 2.488 12.144 1.00 0.00 C ATOM 179 C ARG A 12 1.012 2.770 12.272 1.00 0.00 C ATOM 180 O ARG A 12 1.827 1.874 12.193 1.00 0.00 O ATOM 181 CB ARG A 12 -0.893 2.735 10.675 1.00 0.00 C ATOM 182 CG ARG A 12 -0.464 4.155 10.224 1.00 0.00 C ATOM 183 CD ARG A 12 -0.823 4.398 8.772 1.00 0.00 C ATOM 184 NE ARG A 12 -2.309 4.285 8.620 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.019 5.136 7.920 1.00 0.00 C ATOM 186 NH1 ARG A 12 -2.463 6.144 7.302 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.304 4.936 7.863 1.00 0.00 N ATOM 0 H ARG A 12 -2.051 3.867 12.639 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.684 1.454 12.422 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.431 1.987 10.031 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.972 2.624 10.569 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.950 4.902 10.852 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.611 4.274 10.361 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.485 5.386 8.459 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.321 3.672 8.132 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.789 3.512 9.081 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.454 6.283 7.358 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.038 6.792 6.764 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.719 4.142 8.351 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.896 5.573 7.330 1.00 0.00 H new ATOM 201 N ARG A 13 1.300 4.030 12.470 1.00 0.00 N ATOM 202 CA ARG A 13 2.709 4.477 12.610 1.00 0.00 C ATOM 203 C ARG A 13 3.341 3.873 13.876 1.00 0.00 C ATOM 204 O ARG A 13 4.464 3.409 13.850 1.00 0.00 O ATOM 205 CB ARG A 13 2.722 6.022 12.675 1.00 0.00 C ATOM 206 CG ARG A 13 4.165 6.572 12.811 1.00 0.00 C ATOM 207 CD ARG A 13 5.012 6.213 11.569 1.00 0.00 C ATOM 208 NE ARG A 13 6.399 6.738 11.774 1.00 0.00 N ATOM 209 CZ ARG A 13 7.279 6.095 12.504 1.00 0.00 C ATOM 210 NH1 ARG A 13 6.970 4.964 13.081 1.00 0.00 N ATOM 211 NH2 ARG A 13 8.466 6.619 12.634 1.00 0.00 N ATOM 0 H ARG A 13 0.606 4.775 12.541 1.00 0.00 H new ATOM 0 HA ARG A 13 3.296 4.139 11.756 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.259 6.429 11.776 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.122 6.357 13.521 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.136 7.654 12.935 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.632 6.161 13.706 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.033 5.133 11.424 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.571 6.647 10.671 1.00 0.00 H new ATOM 0 HE ARG A 13 6.667 7.619 11.335 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.036 4.572 12.966 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.663 4.474 13.646 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.686 7.503 12.175 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.174 6.145 13.195 1.00 0.00 H new ATOM 225 N ASN A 14 2.577 3.905 14.941 1.00 0.00 N ATOM 226 CA ASN A 14 3.040 3.360 16.257 1.00 0.00 C ATOM 227 C ASN A 14 3.413 1.874 16.154 1.00 0.00 C ATOM 228 O ASN A 14 4.316 1.423 16.832 1.00 0.00 O ATOM 229 CB ASN A 14 1.908 3.556 17.288 1.00 0.00 C ATOM 230 CG ASN A 14 2.373 3.078 18.670 1.00 0.00 C ATOM 231 OD1 ASN A 14 2.131 1.956 19.066 1.00 0.00 O ATOM 232 ND2 ASN A 14 3.044 3.899 19.429 1.00 0.00 N ATOM 0 H ASN A 14 1.634 4.293 14.954 1.00 0.00 H new ATOM 0 HA ASN A 14 3.937 3.895 16.569 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.624 4.607 17.334 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.023 3.000 16.980 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.363 3.597 20.350 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.250 4.843 19.102 1.00 0.00 H new ATOM 239 N HIS A 15 2.705 1.166 15.309 1.00 0.00 N ATOM 240 CA HIS A 15 2.968 -0.293 15.112 1.00 0.00 C ATOM 241 C HIS A 15 3.129 -0.569 13.610 1.00 0.00 C ATOM 242 O HIS A 15 2.580 -1.504 13.062 1.00 0.00 O ATOM 243 CB HIS A 15 1.779 -1.088 15.726 1.00 0.00 C ATOM 244 CG HIS A 15 0.444 -0.765 15.036 1.00 0.00 C ATOM 245 ND1 HIS A 15 0.022 -1.289 13.932 1.00 0.00 N ATOM 246 CD2 HIS A 15 -0.565 0.104 15.406 1.00 0.00 C ATOM 247 CE1 HIS A 15 -1.138 -0.802 13.632 1.00 0.00 C ATOM 248 NE2 HIS A 15 -1.542 0.069 14.522 1.00 0.00 N ATOM 0 H HIS A 15 1.946 1.542 14.740 1.00 0.00 H new ATOM 0 HA HIS A 15 3.886 -0.606 15.609 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.978 -2.156 15.645 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.701 -0.858 16.789 1.00 0.00 H new ATOM 0 HD1 HIS A 15 0.528 -1.982 13.381 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.554 0.722 16.291 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.704 -1.080 12.755 1.00 0.00 H new ATOM 256 N LYS A 16 3.903 0.289 12.992 1.00 0.00 N ATOM 257 CA LYS A 16 4.179 0.184 11.529 1.00 0.00 C ATOM 258 C LYS A 16 4.658 -1.219 11.118 1.00 0.00 C ATOM 259 O LYS A 16 4.438 -1.635 9.998 1.00 0.00 O ATOM 260 CB LYS A 16 5.241 1.252 11.166 1.00 0.00 C ATOM 261 CG LYS A 16 5.515 1.284 9.637 1.00 0.00 C ATOM 262 CD LYS A 16 4.236 1.691 8.855 1.00 0.00 C ATOM 263 CE LYS A 16 4.512 1.640 7.345 1.00 0.00 C ATOM 264 NZ LYS A 16 4.823 0.241 6.933 1.00 0.00 N ATOM 0 H LYS A 16 4.364 1.074 13.452 1.00 0.00 H new ATOM 0 HA LYS A 16 3.252 0.358 10.982 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.900 2.233 11.496 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.168 1.041 11.699 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.318 1.989 9.422 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.854 0.303 9.303 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.415 1.019 9.107 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.926 2.695 9.144 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.645 2.006 6.795 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.347 2.296 7.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.693 0.145 5.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.808 0.017 7.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.185 -0.416 7.426 1.00 0.00 H new ATOM 278 N LYS A 17 5.297 -1.903 12.035 1.00 0.00 N ATOM 279 CA LYS A 17 5.801 -3.278 11.735 1.00 0.00 C ATOM 280 C LYS A 17 4.641 -4.261 11.815 1.00 0.00 C ATOM 281 O LYS A 17 4.512 -5.139 10.985 1.00 0.00 O ATOM 282 CB LYS A 17 6.904 -3.620 12.761 1.00 0.00 C ATOM 283 CG LYS A 17 7.512 -5.047 12.593 1.00 0.00 C ATOM 284 CD LYS A 17 8.351 -5.213 11.289 1.00 0.00 C ATOM 285 CE LYS A 17 7.498 -5.644 10.073 1.00 0.00 C ATOM 286 NZ LYS A 17 6.820 -6.943 10.353 1.00 0.00 N ATOM 0 H LYS A 17 5.491 -1.568 12.979 1.00 0.00 H new ATOM 0 HA LYS A 17 6.222 -3.336 10.731 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.704 -2.884 12.677 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.491 -3.529 13.766 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.144 -5.268 13.453 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.705 -5.780 12.593 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.849 -4.270 11.061 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.133 -5.953 11.458 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.755 -4.878 9.851 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.131 -5.739 9.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.797 -7.516 9.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.342 -7.455 11.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.848 -6.765 10.676 1.00 0.00 H new ATOM 300 N PHE A 18 3.830 -4.074 12.822 1.00 0.00 N ATOM 301 CA PHE A 18 2.638 -4.956 13.026 1.00 0.00 C ATOM 302 C PHE A 18 1.761 -4.835 11.777 1.00 0.00 C ATOM 303 O PHE A 18 1.045 -5.743 11.405 1.00 0.00 O ATOM 304 CB PHE A 18 1.864 -4.464 14.228 1.00 0.00 C ATOM 305 CG PHE A 18 0.706 -5.420 14.564 1.00 0.00 C ATOM 306 CD1 PHE A 18 0.892 -6.488 15.421 1.00 0.00 C ATOM 307 CD2 PHE A 18 -0.545 -5.218 14.004 1.00 0.00 C ATOM 308 CE1 PHE A 18 -0.153 -7.341 15.713 1.00 0.00 C ATOM 309 CE2 PHE A 18 -1.589 -6.070 14.295 1.00 0.00 C ATOM 310 CZ PHE A 18 -1.395 -7.132 15.150 1.00 0.00 C ATOM 0 H PHE A 18 3.942 -3.340 13.521 1.00 0.00 H new ATOM 0 HA PHE A 18 2.938 -5.991 13.190 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.531 -4.379 15.086 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.472 -3.467 14.030 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.862 -6.656 15.865 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.704 -4.386 13.334 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.002 -8.173 16.383 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.560 -5.904 13.852 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.213 -7.799 15.379 1.00 0.00 H new ATOM 320 N CYS A 19 1.890 -3.672 11.192 1.00 0.00 N ATOM 321 CA CYS A 19 1.124 -3.320 9.956 1.00 0.00 C ATOM 322 C CYS A 19 1.588 -1.948 9.448 1.00 0.00 C ATOM 323 O CYS A 19 1.442 -0.939 10.109 1.00 0.00 O ATOM 324 CB CYS A 19 -0.375 -3.271 10.286 1.00 0.00 C ATOM 325 SG CYS A 19 -1.523 -3.156 8.895 1.00 0.00 S ATOM 0 H CYS A 19 2.509 -2.934 11.527 1.00 0.00 H new ATOM 0 HA CYS A 19 1.300 -4.070 9.185 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.625 -4.165 10.857 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.549 -2.416 10.940 1.00 0.00 H new HETATM 330 N NH2 A 20 2.156 -1.866 8.277 1.00 0.00 N TER 333 NH2 A 20