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 15 HIS : no HD1:sc= -0.195 K(o=-0.65,f=-3) USER MOD Set 1.2: A 17 LYS NZ :NH3+ -124:sc= -0.457 (180deg=-2.48!) USER MOD Set 2.1: A 1 PHE N :NH3+ -113:sc= 0.0429 (180deg=-0.00451) USER MOD Set 2.2: A 2 ASN : amide:sc= 0.0267 K(o=0.07,f=-0.82) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.121 F(o=-0.8,f=-0.12) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.856 -4.607 18.435 1.00 0.00 N ATOM 2 CA PHE A 1 -7.606 -3.988 17.917 1.00 0.00 C ATOM 3 C PHE A 1 -7.332 -4.537 16.522 1.00 0.00 C ATOM 4 O PHE A 1 -7.585 -3.844 15.558 1.00 0.00 O ATOM 5 CB PHE A 1 -6.431 -4.317 18.878 1.00 0.00 C ATOM 6 CG PHE A 1 -5.126 -3.686 18.357 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.853 -2.350 18.587 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.211 -4.446 17.651 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.685 -1.784 18.118 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.044 -3.880 17.184 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.779 -2.549 17.417 1.00 0.00 C ATOM 0 H1 PHE A 1 -9.594 -3.879 18.521 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.175 -5.347 17.778 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.674 -5.028 19.368 1.00 0.00 H new ATOM 0 HA PHE A 1 -7.712 -2.905 17.861 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -6.652 -3.941 19.877 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -6.313 -5.397 18.963 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.559 -1.745 19.137 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.412 -5.491 17.464 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.481 -0.739 18.301 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.336 -4.482 16.634 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.864 -2.106 17.051 1.00 0.00 H new ATOM 23 N ASN A 2 -6.830 -5.743 16.427 1.00 0.00 N ATOM 24 CA ASN A 2 -6.543 -6.333 15.076 1.00 0.00 C ATOM 25 C ASN A 2 -5.695 -5.339 14.258 1.00 0.00 C ATOM 26 O ASN A 2 -4.869 -4.616 14.782 1.00 0.00 O ATOM 27 CB ASN A 2 -7.914 -6.634 14.390 1.00 0.00 C ATOM 28 CG ASN A 2 -8.781 -7.500 15.309 1.00 0.00 C ATOM 29 OD1 ASN A 2 -9.386 -7.021 16.249 1.00 0.00 O ATOM 30 ND2 ASN A 2 -8.869 -8.781 15.072 1.00 0.00 N ATOM 0 H ASN A 2 -6.606 -6.344 17.220 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.974 -7.260 15.153 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.429 -5.701 14.164 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.751 -7.146 13.442 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -9.442 -9.373 15.673 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.365 -9.190 14.285 1.00 0.00 H new ATOM 37 N TRP A 3 -5.950 -5.356 12.986 1.00 0.00 N ATOM 38 CA TRP A 3 -5.251 -4.472 12.001 1.00 0.00 C ATOM 39 C TRP A 3 -5.987 -3.126 11.920 1.00 0.00 C ATOM 40 O TRP A 3 -5.665 -2.306 11.083 1.00 0.00 O ATOM 41 CB TRP A 3 -5.233 -5.158 10.587 1.00 0.00 C ATOM 42 CG TRP A 3 -5.802 -6.583 10.681 1.00 0.00 C ATOM 43 CD1 TRP A 3 -5.090 -7.749 10.638 1.00 0.00 C ATOM 44 CD2 TRP A 3 -7.119 -6.888 10.848 1.00 0.00 C ATOM 45 NE1 TRP A 3 -6.000 -8.682 10.780 1.00 0.00 N ATOM 46 CE2 TRP A 3 -7.245 -8.272 10.916 1.00 0.00 C ATOM 47 CE3 TRP A 3 -8.247 -6.071 10.966 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -8.496 -8.846 11.102 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -9.498 -6.648 11.153 1.00 0.00 C ATOM 50 CH2 TRP A 3 -9.621 -8.034 11.221 1.00 0.00 C ATOM 0 H TRP A 3 -6.645 -5.972 12.564 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.223 -4.306 12.325 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.820 -4.570 9.882 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.213 -5.190 10.203 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.024 -7.873 10.515 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.757 -9.673 10.785 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.147 -4.997 10.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.596 -9.920 11.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -10.373 -6.022 11.245 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.593 -8.481 11.367 1.00 0.00 H new ATOM 61 N ARG A 4 -6.957 -2.937 12.790 1.00 0.00 N ATOM 62 CA ARG A 4 -7.739 -1.657 12.802 1.00 0.00 C ATOM 63 C ARG A 4 -6.747 -0.496 12.926 1.00 0.00 C ATOM 64 O ARG A 4 -6.893 0.548 12.322 1.00 0.00 O ATOM 65 CB ARG A 4 -8.690 -1.629 14.003 1.00 0.00 C ATOM 66 CG ARG A 4 -9.753 -2.748 13.858 1.00 0.00 C ATOM 67 CD ARG A 4 -10.564 -2.873 15.161 1.00 0.00 C ATOM 68 NE ARG A 4 -11.222 -1.560 15.451 1.00 0.00 N ATOM 69 CZ ARG A 4 -11.625 -1.247 16.659 1.00 0.00 C ATOM 70 NH1 ARG A 4 -11.466 -2.078 17.655 1.00 0.00 N ATOM 71 NH2 ARG A 4 -12.189 -0.083 16.831 1.00 0.00 N ATOM 0 H ARG A 4 -7.240 -3.618 13.494 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.325 -1.574 11.886 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.128 -1.766 14.927 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.179 -0.657 14.069 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.419 -2.523 13.025 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.266 -3.696 13.630 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.315 -3.657 15.064 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.911 -3.157 15.986 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.360 -0.893 14.691 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.023 -2.984 17.498 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.784 -1.821 18.589 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.304 0.550 16.039 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.515 0.194 17.757 1.00 0.00 H new ATOM 85 N CYS A 5 -5.757 -0.768 13.734 1.00 0.00 N ATOM 86 CA CYS A 5 -4.656 0.197 14.018 1.00 0.00 C ATOM 87 C CYS A 5 -3.968 0.596 12.718 1.00 0.00 C ATOM 88 O CYS A 5 -3.740 1.764 12.474 1.00 0.00 O ATOM 89 CB CYS A 5 -3.671 -0.479 14.944 1.00 0.00 C ATOM 90 SG CYS A 5 -2.263 0.477 15.558 1.00 0.00 S ATOM 0 H CYS A 5 -5.664 -1.656 14.228 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.051 1.099 14.485 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.226 -0.843 15.809 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.277 -1.354 14.427 1.00 0.00 H new ATOM 95 N CYS A 6 -3.664 -0.407 11.932 1.00 0.00 N ATOM 96 CA CYS A 6 -2.987 -0.175 10.614 1.00 0.00 C ATOM 97 C CYS A 6 -3.771 0.835 9.759 1.00 0.00 C ATOM 98 O CYS A 6 -3.194 1.582 8.991 1.00 0.00 O ATOM 99 CB CYS A 6 -2.884 -1.475 9.834 1.00 0.00 C ATOM 100 SG CYS A 6 -1.926 -1.332 8.308 1.00 0.00 S ATOM 0 H CYS A 6 -3.857 -1.385 12.147 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.993 0.218 10.826 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.428 -2.234 10.469 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.888 -1.823 9.591 1.00 0.00 H new ATOM 105 N LEU A 7 -5.070 0.814 9.931 1.00 0.00 N ATOM 106 CA LEU A 7 -5.973 1.734 9.173 1.00 0.00 C ATOM 107 C LEU A 7 -5.961 3.128 9.818 1.00 0.00 C ATOM 108 O LEU A 7 -6.052 4.125 9.127 1.00 0.00 O ATOM 109 CB LEU A 7 -7.411 1.166 9.188 1.00 0.00 C ATOM 110 CG LEU A 7 -7.444 -0.308 8.686 1.00 0.00 C ATOM 111 CD1 LEU A 7 -8.886 -0.845 8.800 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.994 -0.398 7.209 1.00 0.00 C ATOM 0 H LEU A 7 -5.550 0.187 10.576 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.623 1.816 8.144 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.813 1.217 10.200 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.054 1.781 8.558 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.763 -0.899 9.298 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.919 -1.877 8.451 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.208 -0.804 9.840 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.551 -0.234 8.190 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.026 -1.437 6.882 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.662 0.198 6.588 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.976 -0.019 7.115 1.00 0.00 H new ATOM 124 N ILE A 8 -5.849 3.151 11.123 1.00 0.00 N ATOM 125 CA ILE A 8 -5.823 4.450 11.866 1.00 0.00 C ATOM 126 C ILE A 8 -4.397 5.021 11.738 1.00 0.00 C ATOM 127 O ILE A 8 -3.446 4.282 11.889 1.00 0.00 O ATOM 128 CB ILE A 8 -6.172 4.194 13.355 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.603 3.585 13.441 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.145 5.555 14.104 1.00 0.00 C ATOM 131 CD1 ILE A 8 -7.897 3.086 14.869 1.00 0.00 C ATOM 0 H ILE A 8 -5.774 2.320 11.710 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.549 5.155 11.461 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.456 3.505 13.803 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.340 4.334 13.153 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.695 2.759 12.736 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.388 5.397 15.155 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.151 5.995 14.024 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.877 6.229 13.660 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.901 2.664 14.908 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.171 2.320 15.144 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.827 3.920 15.568 1.00 0.00 H new ATOM 143 N PRO A 9 -4.262 6.300 11.469 1.00 0.00 N ATOM 144 CA PRO A 9 -2.957 6.903 11.081 1.00 0.00 C ATOM 145 C PRO A 9 -2.085 7.092 12.322 1.00 0.00 C ATOM 146 O PRO A 9 -0.925 6.728 12.337 1.00 0.00 O ATOM 147 CB PRO A 9 -3.323 8.216 10.409 1.00 0.00 C ATOM 148 CG PRO A 9 -4.685 8.607 11.019 1.00 0.00 C ATOM 149 CD PRO A 9 -5.346 7.326 11.512 1.00 0.00 C ATOM 0 HA PRO A 9 -2.371 6.279 10.406 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.570 8.981 10.600 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.393 8.100 9.327 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.550 9.310 11.841 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.311 9.101 10.276 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.738 7.446 12.522 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.185 7.043 10.876 1.00 0.00 H new ATOM 157 N ALA A 10 -2.696 7.661 13.328 1.00 0.00 N ATOM 158 CA ALA A 10 -1.984 7.918 14.615 1.00 0.00 C ATOM 159 C ALA A 10 -1.561 6.608 15.297 1.00 0.00 C ATOM 160 O ALA A 10 -0.625 6.599 16.074 1.00 0.00 O ATOM 161 CB ALA A 10 -2.918 8.707 15.538 1.00 0.00 C ATOM 0 H ALA A 10 -3.670 7.962 13.312 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.078 8.488 14.409 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.414 8.904 16.484 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.184 9.652 15.065 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.822 8.127 15.723 1.00 0.00 H new ATOM 167 N CYS A 11 -2.261 5.547 14.980 1.00 0.00 N ATOM 168 CA CYS A 11 -1.939 4.221 15.586 1.00 0.00 C ATOM 169 C CYS A 11 -0.883 3.490 14.760 1.00 0.00 C ATOM 170 O CYS A 11 0.079 2.985 15.307 1.00 0.00 O ATOM 171 CB CYS A 11 -3.199 3.359 15.647 1.00 0.00 C ATOM 172 SG CYS A 11 -3.091 1.905 16.722 1.00 0.00 S ATOM 0 H CYS A 11 -3.043 5.544 14.326 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.553 4.392 16.591 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.028 3.980 15.986 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.441 3.027 14.638 1.00 0.00 H new ATOM 177 N ARG A 12 -1.093 3.460 13.466 1.00 0.00 N ATOM 178 CA ARG A 12 -0.112 2.763 12.575 1.00 0.00 C ATOM 179 C ARG A 12 1.214 3.525 12.533 1.00 0.00 C ATOM 180 O ARG A 12 2.217 2.995 12.100 1.00 0.00 O ATOM 181 CB ARG A 12 -0.734 2.633 11.155 1.00 0.00 C ATOM 182 CG ARG A 12 -0.874 3.964 10.371 1.00 0.00 C ATOM 183 CD ARG A 12 0.461 4.433 9.734 1.00 0.00 C ATOM 184 NE ARG A 12 1.120 3.270 9.059 1.00 0.00 N ATOM 185 CZ ARG A 12 0.669 2.762 7.938 1.00 0.00 C ATOM 186 NH1 ARG A 12 -0.389 3.263 7.355 1.00 0.00 N ATOM 187 NH2 ARG A 12 1.307 1.744 7.429 1.00 0.00 N ATOM 0 H ARG A 12 -1.891 3.883 12.992 1.00 0.00 H new ATOM 0 HA ARG A 12 0.101 1.768 12.965 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.122 1.947 10.569 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.721 2.179 11.248 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.621 3.841 9.587 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.242 4.739 11.043 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.274 5.229 9.013 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.118 4.845 10.500 1.00 0.00 H new ATOM 0 HE ARG A 12 1.949 2.858 9.487 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.873 4.058 7.772 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.730 2.859 6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.129 1.369 7.902 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.984 1.323 6.558 1.00 0.00 H new ATOM 201 N ARG A 13 1.178 4.755 12.986 1.00 0.00 N ATOM 202 CA ARG A 13 2.410 5.602 13.005 1.00 0.00 C ATOM 203 C ARG A 13 3.372 4.986 14.035 1.00 0.00 C ATOM 204 O ARG A 13 4.576 5.018 13.872 1.00 0.00 O ATOM 205 CB ARG A 13 2.015 7.037 13.407 1.00 0.00 C ATOM 206 CG ARG A 13 3.261 7.945 13.490 1.00 0.00 C ATOM 207 CD ARG A 13 2.822 9.368 13.866 1.00 0.00 C ATOM 208 NE ARG A 13 4.044 10.228 13.935 1.00 0.00 N ATOM 209 CZ ARG A 13 3.963 11.515 14.168 1.00 0.00 C ATOM 210 NH1 ARG A 13 2.801 12.086 14.349 1.00 0.00 N ATOM 211 NH2 ARG A 13 5.072 12.200 14.214 1.00 0.00 N ATOM 0 H ARG A 13 0.340 5.211 13.346 1.00 0.00 H new ATOM 0 HA ARG A 13 2.894 5.640 12.029 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.311 7.443 12.680 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.505 7.022 14.370 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.959 7.558 14.232 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.785 7.953 12.534 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.123 9.759 13.127 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.304 9.366 14.825 1.00 0.00 H new ATOM 0 HE ARG A 13 4.961 9.803 13.798 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.947 11.529 14.309 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.748 13.088 14.530 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.967 11.732 14.071 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.044 13.204 14.393 1.00 0.00 H new ATOM 225 N ASN A 14 2.772 4.443 15.064 1.00 0.00 N ATOM 226 CA ASN A 14 3.527 3.790 16.176 1.00 0.00 C ATOM 227 C ASN A 14 3.453 2.259 16.051 1.00 0.00 C ATOM 228 O ASN A 14 4.123 1.555 16.783 1.00 0.00 O ATOM 229 CB ASN A 14 2.911 4.241 17.510 1.00 0.00 C ATOM 230 CG ASN A 14 2.987 5.772 17.615 1.00 0.00 C ATOM 231 OD1 ASN A 14 2.183 6.497 16.886 1.00 0.00 O flip ATOM 232 ND2 ASN A 14 3.776 6.318 18.360 1.00 0.00 N flip ATOM 0 H ASN A 14 1.759 4.425 15.182 1.00 0.00 H new ATOM 0 HA ASN A 14 4.576 4.082 16.129 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.874 3.912 17.574 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.443 3.781 18.343 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.408 5.758 18.933 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.807 7.336 18.413 1.00 0.00 H new ATOM 239 N HIS A 15 2.643 1.792 15.130 1.00 0.00 N ATOM 240 CA HIS A 15 2.482 0.319 14.912 1.00 0.00 C ATOM 241 C HIS A 15 2.457 -0.015 13.414 1.00 0.00 C ATOM 242 O HIS A 15 1.660 -0.810 12.953 1.00 0.00 O ATOM 243 CB HIS A 15 1.172 -0.125 15.597 1.00 0.00 C ATOM 244 CG HIS A 15 1.264 0.199 17.090 1.00 0.00 C ATOM 245 ND1 HIS A 15 2.135 -0.305 17.902 1.00 0.00 N ATOM 246 CD2 HIS A 15 0.505 1.043 17.882 1.00 0.00 C ATOM 247 CE1 HIS A 15 1.949 0.174 19.091 1.00 0.00 C ATOM 248 NE2 HIS A 15 0.945 1.015 19.124 1.00 0.00 N ATOM 0 H HIS A 15 2.080 2.377 14.513 1.00 0.00 H new ATOM 0 HA HIS A 15 3.328 -0.215 15.344 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.320 0.388 15.151 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.013 -1.193 15.451 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.326 1.638 17.533 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.548 -0.088 19.950 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.586 1.530 19.928 1.00 0.00 H new ATOM 256 N LYS A 16 3.352 0.618 12.697 1.00 0.00 N ATOM 257 CA LYS A 16 3.467 0.406 11.225 1.00 0.00 C ATOM 258 C LYS A 16 3.844 -1.074 11.028 1.00 0.00 C ATOM 259 O LYS A 16 3.349 -1.751 10.151 1.00 0.00 O ATOM 260 CB LYS A 16 4.577 1.343 10.675 1.00 0.00 C ATOM 261 CG LYS A 16 4.437 1.646 9.149 1.00 0.00 C ATOM 262 CD LYS A 16 4.360 0.387 8.250 1.00 0.00 C ATOM 263 CE LYS A 16 5.626 -0.484 8.381 1.00 0.00 C ATOM 264 NZ LYS A 16 5.445 -1.742 7.604 1.00 0.00 N ATOM 0 H LYS A 16 4.021 1.286 13.080 1.00 0.00 H new ATOM 0 HA LYS A 16 2.542 0.632 10.696 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.555 2.282 11.227 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.550 0.888 10.859 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.540 2.245 8.991 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.286 2.252 8.832 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.484 -0.201 8.522 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.232 0.689 7.211 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.495 0.061 8.013 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.815 -0.715 9.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.298 -2.330 7.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.625 -2.264 7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.285 -1.512 6.603 1.00 0.00 H new ATOM 278 N LYS A 17 4.726 -1.513 11.889 1.00 0.00 N ATOM 279 CA LYS A 17 5.238 -2.917 11.882 1.00 0.00 C ATOM 280 C LYS A 17 4.134 -3.965 12.003 1.00 0.00 C ATOM 281 O LYS A 17 4.298 -5.083 11.555 1.00 0.00 O ATOM 282 CB LYS A 17 6.243 -3.058 13.047 1.00 0.00 C ATOM 283 CG LYS A 17 5.528 -2.754 14.394 1.00 0.00 C ATOM 284 CD LYS A 17 6.544 -2.773 15.553 1.00 0.00 C ATOM 285 CE LYS A 17 5.814 -2.502 16.887 1.00 0.00 C ATOM 286 NZ LYS A 17 5.145 -1.169 16.862 1.00 0.00 N ATOM 0 H LYS A 17 5.127 -0.932 12.625 1.00 0.00 H new ATOM 0 HA LYS A 17 5.715 -3.103 10.920 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.657 -4.066 13.063 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.078 -2.373 12.905 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.041 -1.780 14.344 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.747 -3.492 14.574 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.048 -3.739 15.592 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.313 -2.019 15.388 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.074 -3.282 17.067 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.526 -2.541 17.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.479 -0.598 17.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.374 -0.682 15.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.115 -1.296 16.932 1.00 0.00 H new ATOM 300 N PHE A 18 3.046 -3.565 12.607 1.00 0.00 N ATOM 301 CA PHE A 18 1.889 -4.498 12.788 1.00 0.00 C ATOM 302 C PHE A 18 1.399 -4.949 11.409 1.00 0.00 C ATOM 303 O PHE A 18 0.855 -6.024 11.243 1.00 0.00 O ATOM 304 CB PHE A 18 0.769 -3.765 13.497 1.00 0.00 C ATOM 305 CG PHE A 18 -0.286 -4.787 13.958 1.00 0.00 C ATOM 306 CD1 PHE A 18 -0.114 -5.483 15.141 1.00 0.00 C ATOM 307 CD2 PHE A 18 -1.414 -5.033 13.194 1.00 0.00 C ATOM 308 CE1 PHE A 18 -1.051 -6.409 15.553 1.00 0.00 C ATOM 309 CE2 PHE A 18 -2.351 -5.960 13.606 1.00 0.00 C ATOM 310 CZ PHE A 18 -2.170 -6.647 14.786 1.00 0.00 C ATOM 0 H PHE A 18 2.906 -2.628 12.985 1.00 0.00 H new ATOM 0 HA PHE A 18 2.194 -5.363 13.377 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.161 -3.216 14.353 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.317 -3.032 12.829 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.761 -5.300 15.747 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.562 -4.496 12.269 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.907 -6.948 16.478 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.227 -6.147 13.002 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.904 -7.371 15.109 1.00 0.00 H new ATOM 320 N CYS A 19 1.636 -4.066 10.478 1.00 0.00 N ATOM 321 CA CYS A 19 1.240 -4.300 9.057 1.00 0.00 C ATOM 322 C CYS A 19 2.356 -3.889 8.081 1.00 0.00 C ATOM 323 O CYS A 19 3.099 -4.713 7.586 1.00 0.00 O ATOM 324 CB CYS A 19 -0.055 -3.508 8.815 1.00 0.00 C ATOM 325 SG CYS A 19 -0.063 -1.710 8.985 1.00 0.00 S ATOM 0 H CYS A 19 2.098 -3.172 10.645 1.00 0.00 H new ATOM 0 HA CYS A 19 1.073 -5.362 8.877 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.391 -3.739 7.804 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.807 -3.901 9.499 1.00 0.00 H new