USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 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+ -170:sc= -0.24 (180deg=-0.441) USER MOD Set 1.2: A 2 ASN : amide:sc= -0.769 K(o=-1,f=0.26) USER MOD Single : A 14 ASN : amide:sc= -0.0022 X(o=-0.0022,f=-0.0022) USER MOD Single : A 15 HIS : no HD1:sc= -2.84 K(o=-2.8,f=-7.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.039 -5.329 18.186 1.00 0.00 N ATOM 2 CA PHE A 1 -6.997 -4.432 17.615 1.00 0.00 C ATOM 3 C PHE A 1 -6.779 -4.816 16.158 1.00 0.00 C ATOM 4 O PHE A 1 -7.273 -4.126 15.291 1.00 0.00 O ATOM 5 CB PHE A 1 -5.682 -4.586 18.432 1.00 0.00 C ATOM 6 CG PHE A 1 -4.589 -3.658 17.868 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.528 -2.332 18.259 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.654 -4.133 16.966 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.551 -1.498 17.754 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.677 -3.298 16.462 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.624 -1.980 16.856 1.00 0.00 C ATOM 0 H1 PHE A 1 -8.324 -4.978 19.123 1.00 0.00 H new ATOM 0 H2 PHE A 1 -8.866 -5.345 17.556 1.00 0.00 H new ATOM 0 H3 PHE A 1 -7.656 -6.291 18.279 1.00 0.00 H new ATOM 0 HA PHE A 1 -7.312 -3.390 17.668 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -5.867 -4.347 19.479 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -5.343 -5.621 18.397 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.250 -1.947 18.964 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.689 -5.166 16.653 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.513 -0.464 18.064 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.953 -3.679 15.757 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.859 -1.327 16.463 1.00 0.00 H new ATOM 23 N ASN A 2 -6.061 -5.885 15.906 1.00 0.00 N ATOM 24 CA ASN A 2 -5.818 -6.307 14.486 1.00 0.00 C ATOM 25 C ASN A 2 -5.295 -5.095 13.694 1.00 0.00 C ATOM 26 O ASN A 2 -4.546 -4.278 14.193 1.00 0.00 O ATOM 27 CB ASN A 2 -7.169 -6.845 13.915 1.00 0.00 C ATOM 28 CG ASN A 2 -7.744 -7.916 14.848 1.00 0.00 C ATOM 29 OD1 ASN A 2 -7.574 -9.100 14.639 1.00 0.00 O ATOM 30 ND2 ASN A 2 -8.431 -7.535 15.891 1.00 0.00 N ATOM 0 H ASN A 2 -5.635 -6.481 16.616 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.069 -7.096 14.414 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.880 -6.026 13.807 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.012 -7.264 12.921 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -8.822 -8.231 16.526 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.576 -6.542 16.071 1.00 0.00 H new ATOM 37 N TRP A 3 -5.725 -5.041 12.473 1.00 0.00 N ATOM 38 CA TRP A 3 -5.346 -3.943 11.530 1.00 0.00 C ATOM 39 C TRP A 3 -6.375 -2.810 11.653 1.00 0.00 C ATOM 40 O TRP A 3 -6.315 -1.845 10.917 1.00 0.00 O ATOM 41 CB TRP A 3 -5.322 -4.487 10.056 1.00 0.00 C ATOM 42 CG TRP A 3 -5.531 -6.010 10.047 1.00 0.00 C ATOM 43 CD1 TRP A 3 -4.577 -6.960 9.821 1.00 0.00 C ATOM 44 CD2 TRP A 3 -6.716 -6.637 10.292 1.00 0.00 C ATOM 45 NE1 TRP A 3 -5.223 -8.095 9.940 1.00 0.00 N ATOM 46 CE2 TRP A 3 -6.507 -8.012 10.221 1.00 0.00 C ATOM 47 CE3 TRP A 3 -7.984 -6.132 10.589 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -7.564 -8.886 10.449 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -9.039 -7.009 10.817 1.00 0.00 C ATOM 50 CH2 TRP A 3 -8.828 -8.384 10.747 1.00 0.00 C ATOM 0 H TRP A 3 -6.349 -5.738 12.066 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.353 -3.569 11.779 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.102 -4.002 9.469 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.370 -4.241 9.585 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.531 -6.811 9.596 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.756 -8.994 9.821 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.144 -5.065 10.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.405 -9.953 10.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -10.021 -6.624 11.048 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.648 -9.064 10.925 1.00 0.00 H new ATOM 61 N ARG A 4 -7.291 -2.957 12.582 1.00 0.00 N ATOM 62 CA ARG A 4 -8.349 -1.920 12.804 1.00 0.00 C ATOM 63 C ARG A 4 -7.678 -0.566 13.049 1.00 0.00 C ATOM 64 O ARG A 4 -8.126 0.471 12.600 1.00 0.00 O ATOM 65 CB ARG A 4 -9.188 -2.288 14.031 1.00 0.00 C ATOM 66 CG ARG A 4 -9.909 -3.640 13.795 1.00 0.00 C ATOM 67 CD ARG A 4 -10.497 -4.160 15.120 1.00 0.00 C ATOM 68 NE ARG A 4 -11.453 -3.144 15.661 1.00 0.00 N ATOM 69 CZ ARG A 4 -11.753 -3.091 16.935 1.00 0.00 C ATOM 70 NH1 ARG A 4 -11.223 -3.932 17.784 1.00 0.00 N ATOM 71 NH2 ARG A 4 -12.595 -2.175 17.326 1.00 0.00 N ATOM 0 H ARG A 4 -7.350 -3.763 13.204 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.993 -1.868 11.926 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.549 -2.356 14.911 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.921 -1.506 14.229 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.703 -3.515 13.059 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.209 -4.369 13.387 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.008 -5.109 14.958 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.699 -4.346 15.839 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.882 -2.475 15.021 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.567 -4.641 17.457 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.466 -3.879 18.773 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.997 -1.529 16.647 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.851 -2.105 18.311 1.00 0.00 H new ATOM 85 N CYS A 5 -6.598 -0.671 13.775 1.00 0.00 N ATOM 86 CA CYS A 5 -5.774 0.514 14.146 1.00 0.00 C ATOM 87 C CYS A 5 -4.802 0.843 13.000 1.00 0.00 C ATOM 88 O CYS A 5 -4.386 1.976 12.853 1.00 0.00 O ATOM 89 CB CYS A 5 -5.033 0.166 15.442 1.00 0.00 C ATOM 90 SG CYS A 5 -5.059 1.398 16.767 1.00 0.00 S ATOM 0 H CYS A 5 -6.243 -1.556 14.137 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.390 1.399 14.309 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.454 -0.760 15.834 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.992 -0.038 15.191 1.00 0.00 H new ATOM 95 N CYS A 6 -4.469 -0.161 12.223 1.00 0.00 N ATOM 96 CA CYS A 6 -3.531 0.039 11.069 1.00 0.00 C ATOM 97 C CYS A 6 -4.168 0.994 10.047 1.00 0.00 C ATOM 98 O CYS A 6 -3.482 1.603 9.249 1.00 0.00 O ATOM 99 CB CYS A 6 -3.252 -1.292 10.385 1.00 0.00 C ATOM 100 SG CYS A 6 -1.961 -1.282 9.117 1.00 0.00 S ATOM 0 H CYS A 6 -4.808 -1.116 12.339 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.598 0.460 11.445 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.976 -2.019 11.149 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.177 -1.644 9.929 1.00 0.00 H new ATOM 105 N LEU A 7 -5.475 1.086 10.116 1.00 0.00 N ATOM 106 CA LEU A 7 -6.241 1.977 9.192 1.00 0.00 C ATOM 107 C LEU A 7 -6.117 3.408 9.725 1.00 0.00 C ATOM 108 O LEU A 7 -6.103 4.354 8.961 1.00 0.00 O ATOM 109 CB LEU A 7 -7.722 1.546 9.177 1.00 0.00 C ATOM 110 CG LEU A 7 -7.878 0.094 8.643 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.342 -0.355 8.828 1.00 0.00 C ATOM 112 CD2 LEU A 7 -7.529 0.029 7.137 1.00 0.00 C ATOM 0 H LEU A 7 -6.050 0.573 10.784 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.851 1.915 8.176 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.133 1.612 10.184 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.297 2.230 8.552 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.202 -0.558 9.196 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.460 -1.373 8.456 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.601 -0.323 9.886 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.000 0.313 8.273 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.644 -0.995 6.781 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.198 0.684 6.580 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.499 0.352 6.988 1.00 0.00 H new ATOM 124 N ILE A 8 -6.029 3.512 11.028 1.00 0.00 N ATOM 125 CA ILE A 8 -5.899 4.850 11.679 1.00 0.00 C ATOM 126 C ILE A 8 -4.418 5.252 11.542 1.00 0.00 C ATOM 127 O ILE A 8 -3.561 4.436 11.810 1.00 0.00 O ATOM 128 CB ILE A 8 -6.280 4.757 13.178 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.704 4.133 13.297 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.277 6.207 13.738 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.064 3.853 14.767 1.00 0.00 C ATOM 0 H ILE A 8 -6.042 2.721 11.672 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.560 5.581 11.213 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.581 4.134 13.736 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.439 4.810 12.862 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.747 3.206 12.726 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.541 6.189 14.795 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.284 6.641 13.619 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.004 6.809 13.193 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.062 3.418 14.821 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.341 3.157 15.192 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.044 4.786 15.331 1.00 0.00 H new ATOM 143 N PRO A 9 -4.140 6.471 11.141 1.00 0.00 N ATOM 144 CA PRO A 9 -2.755 6.928 10.828 1.00 0.00 C ATOM 145 C PRO A 9 -1.989 7.154 12.135 1.00 0.00 C ATOM 146 O PRO A 9 -0.836 6.790 12.261 1.00 0.00 O ATOM 147 CB PRO A 9 -2.938 8.201 10.024 1.00 0.00 C ATOM 148 CG PRO A 9 -4.302 8.757 10.488 1.00 0.00 C ATOM 149 CD PRO A 9 -5.135 7.567 10.943 1.00 0.00 C ATOM 0 HA PRO A 9 -2.171 6.204 10.261 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.134 8.911 10.216 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.935 7.998 8.953 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.171 9.470 11.302 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.799 9.288 9.676 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.672 7.787 11.865 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.882 7.296 10.196 1.00 0.00 H new ATOM 157 N ALA A 10 -2.695 7.757 13.058 1.00 0.00 N ATOM 158 CA ALA A 10 -2.133 8.074 14.407 1.00 0.00 C ATOM 159 C ALA A 10 -1.765 6.819 15.213 1.00 0.00 C ATOM 160 O ALA A 10 -1.018 6.908 16.170 1.00 0.00 O ATOM 161 CB ALA A 10 -3.170 8.898 15.177 1.00 0.00 C ATOM 0 H ALA A 10 -3.663 8.050 12.929 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.208 8.633 14.265 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.780 9.141 16.166 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.379 9.819 14.633 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.089 8.321 15.281 1.00 0.00 H new ATOM 167 N CYS A 11 -2.297 5.695 14.801 1.00 0.00 N ATOM 168 CA CYS A 11 -2.016 4.404 15.507 1.00 0.00 C ATOM 169 C CYS A 11 -1.037 3.579 14.677 1.00 0.00 C ATOM 170 O CYS A 11 -0.100 3.002 15.190 1.00 0.00 O ATOM 171 CB CYS A 11 -3.306 3.622 15.673 1.00 0.00 C ATOM 172 SG CYS A 11 -3.201 2.184 16.766 1.00 0.00 S ATOM 0 H CYS A 11 -2.920 5.615 13.998 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.588 4.614 16.487 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.073 4.295 16.057 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.638 3.288 14.690 1.00 0.00 H new ATOM 177 N ARG A 12 -1.313 3.560 13.400 1.00 0.00 N ATOM 178 CA ARG A 12 -0.473 2.807 12.421 1.00 0.00 C ATOM 179 C ARG A 12 0.986 3.257 12.539 1.00 0.00 C ATOM 180 O ARG A 12 1.888 2.448 12.462 1.00 0.00 O ATOM 181 CB ARG A 12 -1.087 3.087 11.028 1.00 0.00 C ATOM 182 CG ARG A 12 -0.250 2.567 9.823 1.00 0.00 C ATOM 183 CD ARG A 12 0.905 3.537 9.475 1.00 0.00 C ATOM 184 NE ARG A 12 0.335 4.919 9.363 1.00 0.00 N ATOM 185 CZ ARG A 12 1.072 5.991 9.512 1.00 0.00 C ATOM 186 NH1 ARG A 12 2.352 5.895 9.755 1.00 0.00 N ATOM 187 NH2 ARG A 12 0.484 7.152 9.414 1.00 0.00 N ATOM 0 H ARG A 12 -2.106 4.048 12.984 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.466 1.733 12.605 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.077 2.633 10.986 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.225 4.163 10.918 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.157 1.584 10.059 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.897 2.444 8.955 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.675 3.504 10.246 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.379 3.244 8.538 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.660 5.028 9.164 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.789 4.977 9.831 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.914 6.738 9.869 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.517 7.202 9.227 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.026 8.009 9.524 1.00 0.00 H new ATOM 201 N ARG A 13 1.161 4.539 12.731 1.00 0.00 N ATOM 202 CA ARG A 13 2.535 5.118 12.862 1.00 0.00 C ATOM 203 C ARG A 13 3.252 4.630 14.134 1.00 0.00 C ATOM 204 O ARG A 13 4.463 4.529 14.157 1.00 0.00 O ATOM 205 CB ARG A 13 2.421 6.661 12.883 1.00 0.00 C ATOM 206 CG ARG A 13 1.654 7.141 14.142 1.00 0.00 C ATOM 207 CD ARG A 13 1.433 8.661 14.070 1.00 0.00 C ATOM 208 NE ARG A 13 2.765 9.340 14.022 1.00 0.00 N ATOM 209 CZ ARG A 13 2.863 10.640 13.889 1.00 0.00 C ATOM 210 NH1 ARG A 13 1.791 11.382 13.795 1.00 0.00 N ATOM 211 NH2 ARG A 13 4.056 11.163 13.854 1.00 0.00 N ATOM 0 H ARG A 13 0.403 5.218 12.804 1.00 0.00 H new ATOM 0 HA ARG A 13 3.130 4.786 12.011 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.417 7.104 12.868 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.906 7.004 11.986 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.695 6.628 14.212 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.217 6.888 15.040 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.847 8.916 13.187 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.867 9.002 14.937 1.00 0.00 H new ATOM 0 HE ARG A 13 3.614 8.780 14.094 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.867 10.950 13.825 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.878 12.393 13.692 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.878 10.564 13.929 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.168 12.172 13.751 1.00 0.00 H new ATOM 225 N ASN A 14 2.475 4.343 15.150 1.00 0.00 N ATOM 226 CA ASN A 14 3.042 3.860 16.448 1.00 0.00 C ATOM 227 C ASN A 14 3.799 2.529 16.299 1.00 0.00 C ATOM 228 O ASN A 14 4.698 2.256 17.072 1.00 0.00 O ATOM 229 CB ASN A 14 1.884 3.696 17.455 1.00 0.00 C ATOM 230 CG ASN A 14 2.439 3.330 18.837 1.00 0.00 C ATOM 231 OD1 ASN A 14 2.470 2.178 19.222 1.00 0.00 O ATOM 232 ND2 ASN A 14 2.887 4.280 19.610 1.00 0.00 N ATOM 0 H ASN A 14 1.458 4.424 15.135 1.00 0.00 H new ATOM 0 HA ASN A 14 3.765 4.596 16.801 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.311 4.621 17.517 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.200 2.920 17.112 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.261 4.054 20.532 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.864 5.249 19.293 1.00 0.00 H new ATOM 239 N HIS A 15 3.417 1.749 15.318 1.00 0.00 N ATOM 240 CA HIS A 15 4.085 0.429 15.081 1.00 0.00 C ATOM 241 C HIS A 15 4.473 0.225 13.610 1.00 0.00 C ATOM 242 O HIS A 15 5.641 0.061 13.320 1.00 0.00 O ATOM 243 CB HIS A 15 3.123 -0.698 15.559 1.00 0.00 C ATOM 244 CG HIS A 15 1.712 -0.524 14.977 1.00 0.00 C ATOM 245 ND1 HIS A 15 1.298 -1.008 13.853 1.00 0.00 N ATOM 246 CD2 HIS A 15 0.613 0.149 15.482 1.00 0.00 C ATOM 247 CE1 HIS A 15 0.061 -0.676 13.663 1.00 0.00 C ATOM 248 NE2 HIS A 15 -0.406 0.044 14.651 1.00 0.00 N ATOM 0 H HIS A 15 2.665 1.971 14.665 1.00 0.00 H new ATOM 0 HA HIS A 15 5.016 0.401 15.647 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.522 -1.668 15.262 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.071 -0.695 16.648 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.593 0.683 16.421 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.515 -0.959 12.795 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.343 0.434 14.755 1.00 0.00 H new ATOM 256 N LYS A 16 3.482 0.252 12.752 1.00 0.00 N ATOM 257 CA LYS A 16 3.618 0.073 11.266 1.00 0.00 C ATOM 258 C LYS A 16 3.877 -1.394 10.892 1.00 0.00 C ATOM 259 O LYS A 16 3.138 -1.974 10.121 1.00 0.00 O ATOM 260 CB LYS A 16 4.794 0.936 10.700 1.00 0.00 C ATOM 261 CG LYS A 16 4.609 2.426 11.059 1.00 0.00 C ATOM 262 CD LYS A 16 5.807 3.224 10.501 1.00 0.00 C ATOM 263 CE LYS A 16 5.645 4.712 10.845 1.00 0.00 C ATOM 264 NZ LYS A 16 6.801 5.482 10.305 1.00 0.00 N ATOM 0 H LYS A 16 2.516 0.402 13.044 1.00 0.00 H new ATOM 0 HA LYS A 16 2.673 0.397 10.829 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.741 0.576 11.103 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.845 0.823 9.617 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.676 2.802 10.639 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.544 2.549 12.140 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.737 2.843 10.922 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.870 3.096 9.420 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.714 5.093 10.425 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.583 4.841 11.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.688 6.489 10.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.683 5.125 10.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.841 5.370 9.272 1.00 0.00 H new ATOM 278 N LYS A 17 4.922 -1.943 11.456 1.00 0.00 N ATOM 279 CA LYS A 17 5.313 -3.363 11.192 1.00 0.00 C ATOM 280 C LYS A 17 4.285 -4.382 11.680 1.00 0.00 C ATOM 281 O LYS A 17 4.245 -5.490 11.178 1.00 0.00 O ATOM 282 CB LYS A 17 6.682 -3.627 11.866 1.00 0.00 C ATOM 283 CG LYS A 17 6.590 -3.414 13.404 1.00 0.00 C ATOM 284 CD LYS A 17 7.977 -3.587 14.069 1.00 0.00 C ATOM 285 CE LYS A 17 8.488 -5.035 13.922 1.00 0.00 C ATOM 286 NZ LYS A 17 9.797 -5.177 14.619 1.00 0.00 N ATOM 0 H LYS A 17 5.537 -1.454 12.106 1.00 0.00 H new ATOM 0 HA LYS A 17 5.371 -3.492 10.111 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.006 -4.646 11.654 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.434 -2.959 11.446 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.203 -2.417 13.615 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.885 -4.127 13.832 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.690 -2.899 13.614 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.912 -3.327 15.125 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.763 -5.732 14.343 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.597 -5.287 12.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.140 -6.154 14.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.487 -4.523 14.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.679 -4.953 15.628 1.00 0.00 H new ATOM 300 N PHE A 18 3.490 -3.982 12.640 1.00 0.00 N ATOM 301 CA PHE A 18 2.436 -4.892 13.196 1.00 0.00 C ATOM 302 C PHE A 18 1.542 -5.334 12.030 1.00 0.00 C ATOM 303 O PHE A 18 0.997 -6.420 12.005 1.00 0.00 O ATOM 304 CB PHE A 18 1.598 -4.124 14.204 1.00 0.00 C ATOM 305 CG PHE A 18 0.645 -5.065 14.964 1.00 0.00 C ATOM 306 CD1 PHE A 18 -0.576 -5.420 14.415 1.00 0.00 C ATOM 307 CD2 PHE A 18 0.995 -5.569 16.203 1.00 0.00 C ATOM 308 CE1 PHE A 18 -1.432 -6.262 15.093 1.00 0.00 C ATOM 309 CE2 PHE A 18 0.138 -6.411 16.883 1.00 0.00 C ATOM 310 CZ PHE A 18 -1.075 -6.759 16.328 1.00 0.00 C ATOM 0 H PHE A 18 3.524 -3.057 13.068 1.00 0.00 H new ATOM 0 HA PHE A 18 2.888 -5.755 13.685 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.252 -3.614 14.912 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.021 -3.354 13.691 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.860 -5.034 13.447 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.945 -5.302 16.642 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.382 -6.532 14.656 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.418 -6.798 17.852 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.744 -7.419 16.860 1.00 0.00 H new ATOM 320 N CYS A 19 1.457 -4.414 11.107 1.00 0.00 N ATOM 321 CA CYS A 19 0.646 -4.592 9.870 1.00 0.00 C ATOM 322 C CYS A 19 1.479 -4.179 8.645 1.00 0.00 C ATOM 323 O CYS A 19 2.689 -4.297 8.630 1.00 0.00 O ATOM 324 CB CYS A 19 -0.600 -3.727 10.046 1.00 0.00 C ATOM 325 SG CYS A 19 -0.378 -1.939 10.180 1.00 0.00 S ATOM 0 H CYS A 19 1.935 -3.514 11.164 1.00 0.00 H new ATOM 0 HA CYS A 19 0.353 -5.629 9.708 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.262 -3.919 9.202 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.119 -4.067 10.942 1.00 0.00 H new