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= -0.0613 K(o=-0.061,f=-1.2) USER MOD Single : A 14 ASN : amide:sc= -0.199 X(o=-0.2,f=-0.012) USER MOD Single : A 15 HIS : no HE2:sc= 0.112 K(o=0.11,f=-2.1!) USER MOD Single : A 16 LYS NZ :NH3+ 159:sc= -0.0977 (180deg=-0.561) USER MOD Single : A 17 LYS NZ :NH3+ -104:sc= -2.08 (180deg=-5.06!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.023 -4.534 18.162 1.00 0.00 N ATOM 2 CA PHE A 1 -6.861 -3.997 17.402 1.00 0.00 C ATOM 3 C PHE A 1 -6.971 -4.451 15.952 1.00 0.00 C ATOM 4 O PHE A 1 -7.520 -3.714 15.155 1.00 0.00 O ATOM 5 CB PHE A 1 -5.539 -4.512 18.060 1.00 0.00 C ATOM 6 CG PHE A 1 -4.294 -4.078 17.255 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.764 -2.810 17.408 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.687 -4.951 16.367 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.652 -2.423 16.687 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.575 -4.564 15.646 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.057 -3.298 15.805 1.00 0.00 C ATOM 0 H1 PHE A 1 -7.959 -4.230 19.155 1.00 0.00 H new ATOM 0 H2 PHE A 1 -8.906 -4.174 17.746 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.017 -5.573 18.117 1.00 0.00 H new ATOM 0 HA PHE A 1 -6.853 -2.907 17.425 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -5.466 -4.129 19.078 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -5.567 -5.599 18.130 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -4.224 -2.117 18.097 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.088 -5.945 16.237 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.247 -1.430 16.815 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.111 -5.254 14.957 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.188 -2.993 15.241 1.00 0.00 H new ATOM 23 N ASN A 2 -6.466 -5.624 15.639 1.00 0.00 N ATOM 24 CA ASN A 2 -6.535 -6.130 14.228 1.00 0.00 C ATOM 25 C ASN A 2 -6.000 -5.012 13.323 1.00 0.00 C ATOM 26 O ASN A 2 -5.103 -4.269 13.679 1.00 0.00 O ATOM 27 CB ASN A 2 -8.025 -6.480 13.913 1.00 0.00 C ATOM 28 CG ASN A 2 -8.560 -7.481 14.944 1.00 0.00 C ATOM 29 OD1 ASN A 2 -8.812 -7.145 16.084 1.00 0.00 O ATOM 30 ND2 ASN A 2 -8.749 -8.719 14.579 1.00 0.00 N ATOM 0 H ASN A 2 -6.009 -6.252 16.300 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.938 -7.028 14.069 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.630 -5.574 13.926 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.104 -6.901 12.911 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -9.107 -9.399 15.249 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.539 -9.007 13.623 1.00 0.00 H new ATOM 37 N TRP A 3 -6.589 -4.949 12.174 1.00 0.00 N ATOM 38 CA TRP A 3 -6.229 -3.927 11.148 1.00 0.00 C ATOM 39 C TRP A 3 -7.088 -2.690 11.480 1.00 0.00 C ATOM 40 O TRP A 3 -6.886 -1.628 10.925 1.00 0.00 O ATOM 41 CB TRP A 3 -6.570 -4.456 9.715 1.00 0.00 C ATOM 42 CG TRP A 3 -6.897 -5.958 9.779 1.00 0.00 C ATOM 43 CD1 TRP A 3 -6.068 -6.993 9.451 1.00 0.00 C ATOM 44 CD2 TRP A 3 -8.082 -6.475 10.209 1.00 0.00 C ATOM 45 NE1 TRP A 3 -6.783 -8.065 9.696 1.00 0.00 N ATOM 46 CE2 TRP A 3 -8.001 -7.864 10.153 1.00 0.00 C ATOM 47 CE3 TRP A 3 -9.247 -5.855 10.665 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -9.086 -8.637 10.555 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -10.329 -6.631 11.068 1.00 0.00 C ATOM 50 CH2 TRP A 3 -10.247 -8.020 11.012 1.00 0.00 C ATOM 0 H TRP A 3 -7.334 -5.584 11.886 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.164 -3.696 11.161 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.418 -3.907 9.307 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.728 -4.286 9.044 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.056 -6.941 9.076 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.415 -9.004 9.541 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -9.308 -4.777 10.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.027 -9.715 10.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -11.232 -6.157 11.424 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.088 -8.621 11.325 1.00 0.00 H new ATOM 61 N ARG A 4 -8.022 -2.891 12.386 1.00 0.00 N ATOM 62 CA ARG A 4 -8.953 -1.814 12.839 1.00 0.00 C ATOM 63 C ARG A 4 -8.133 -0.634 13.376 1.00 0.00 C ATOM 64 O ARG A 4 -8.530 0.512 13.284 1.00 0.00 O ATOM 65 CB ARG A 4 -9.875 -2.381 13.951 1.00 0.00 C ATOM 66 CG ARG A 4 -11.315 -1.799 13.867 1.00 0.00 C ATOM 67 CD ARG A 4 -11.320 -0.262 13.962 1.00 0.00 C ATOM 68 NE ARG A 4 -12.741 0.206 13.967 1.00 0.00 N ATOM 69 CZ ARG A 4 -13.053 1.446 13.679 1.00 0.00 C ATOM 70 NH1 ARG A 4 -12.123 2.317 13.377 1.00 0.00 N ATOM 71 NH2 ARG A 4 -14.313 1.782 13.704 1.00 0.00 N ATOM 0 H ARG A 4 -8.177 -3.790 12.842 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.567 -1.469 12.007 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.918 -3.467 13.868 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.448 -2.152 14.927 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -11.776 -2.106 12.928 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -11.922 -2.214 14.672 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.810 0.064 14.869 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.781 0.172 13.120 1.00 0.00 H new ATOM 0 HE ARG A 4 -13.483 -0.454 14.200 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.143 2.033 13.364 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.378 3.279 13.155 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -15.021 1.088 13.943 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.590 2.739 13.485 1.00 0.00 H new ATOM 85 N CYS A 5 -6.997 -0.975 13.924 1.00 0.00 N ATOM 86 CA CYS A 5 -6.086 0.057 14.492 1.00 0.00 C ATOM 87 C CYS A 5 -5.129 0.507 13.389 1.00 0.00 C ATOM 88 O CYS A 5 -4.995 1.682 13.133 1.00 0.00 O ATOM 89 CB CYS A 5 -5.303 -0.554 15.647 1.00 0.00 C ATOM 90 SG CYS A 5 -4.248 0.520 16.657 1.00 0.00 S ATOM 0 H CYS A 5 -6.660 -1.934 14.002 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.652 0.913 14.861 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.020 -1.033 16.314 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.673 -1.343 15.237 1.00 0.00 H new ATOM 95 N CYS A 6 -4.503 -0.464 12.774 1.00 0.00 N ATOM 96 CA CYS A 6 -3.519 -0.226 11.665 1.00 0.00 C ATOM 97 C CYS A 6 -4.018 0.702 10.540 1.00 0.00 C ATOM 98 O CYS A 6 -3.212 1.305 9.859 1.00 0.00 O ATOM 99 CB CYS A 6 -3.145 -1.588 11.082 1.00 0.00 C ATOM 100 SG CYS A 6 -1.740 -1.676 9.947 1.00 0.00 S ATOM 0 H CYS A 6 -4.637 -1.449 13.002 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.665 0.295 12.099 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.943 -2.262 11.914 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.019 -1.978 10.561 1.00 0.00 H new ATOM 105 N LEU A 7 -5.316 0.801 10.370 1.00 0.00 N ATOM 106 CA LEU A 7 -5.868 1.687 9.291 1.00 0.00 C ATOM 107 C LEU A 7 -5.842 3.150 9.755 1.00 0.00 C ATOM 108 O LEU A 7 -5.869 4.065 8.954 1.00 0.00 O ATOM 109 CB LEU A 7 -7.320 1.211 8.963 1.00 0.00 C ATOM 110 CG LEU A 7 -8.301 1.284 10.177 1.00 0.00 C ATOM 111 CD1 LEU A 7 -8.906 2.702 10.347 1.00 0.00 C ATOM 112 CD2 LEU A 7 -9.456 0.285 9.953 1.00 0.00 C ATOM 0 H LEU A 7 -6.015 0.310 10.928 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.262 1.622 8.388 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.717 1.821 8.151 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.282 0.184 8.601 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.736 1.040 11.077 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.582 2.709 11.202 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.105 3.422 10.512 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.457 2.973 9.446 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.145 0.330 10.796 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.987 0.542 9.037 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.053 -0.724 9.868 1.00 0.00 H new ATOM 124 N ILE A 8 -5.788 3.307 11.053 1.00 0.00 N ATOM 125 CA ILE A 8 -5.747 4.655 11.695 1.00 0.00 C ATOM 126 C ILE A 8 -4.282 5.125 11.571 1.00 0.00 C ATOM 127 O ILE A 8 -3.387 4.330 11.791 1.00 0.00 O ATOM 128 CB ILE A 8 -6.141 4.540 13.196 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.546 3.877 13.308 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.158 5.958 13.822 1.00 0.00 C ATOM 131 CD1 ILE A 8 -7.945 3.652 14.780 1.00 0.00 C ATOM 0 H ILE A 8 -5.770 2.531 11.715 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.440 5.352 11.224 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.419 3.924 13.731 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.288 4.509 12.821 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.543 2.923 12.780 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.433 5.888 14.874 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.168 6.406 13.735 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.885 6.579 13.298 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.930 3.188 14.823 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.215 2.999 15.259 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.972 4.610 15.300 1.00 0.00 H new ATOM 143 N PRO A 9 -4.056 6.375 11.233 1.00 0.00 N ATOM 144 CA PRO A 9 -2.688 6.892 10.952 1.00 0.00 C ATOM 145 C PRO A 9 -1.917 6.956 12.270 1.00 0.00 C ATOM 146 O PRO A 9 -0.732 6.696 12.320 1.00 0.00 O ATOM 147 CB PRO A 9 -2.897 8.261 10.321 1.00 0.00 C ATOM 148 CG PRO A 9 -4.285 8.712 10.803 1.00 0.00 C ATOM 149 CD PRO A 9 -5.087 7.445 11.086 1.00 0.00 C ATOM 0 HA PRO A 9 -2.105 6.264 10.279 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.123 8.962 10.634 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.856 8.205 9.233 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.202 9.325 11.700 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.778 9.321 10.045 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.685 7.548 11.992 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.777 7.222 10.272 1.00 0.00 H new ATOM 157 N ALA A 10 -2.652 7.304 13.294 1.00 0.00 N ATOM 158 CA ALA A 10 -2.067 7.419 14.665 1.00 0.00 C ATOM 159 C ALA A 10 -1.585 6.052 15.180 1.00 0.00 C ATOM 160 O ALA A 10 -0.680 5.984 15.989 1.00 0.00 O ATOM 161 CB ALA A 10 -3.133 7.982 15.608 1.00 0.00 C ATOM 0 H ALA A 10 -3.648 7.517 13.238 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.205 8.085 14.627 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.720 8.071 16.613 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.447 8.965 15.256 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.992 7.312 15.628 1.00 0.00 H new ATOM 167 N CYS A 11 -2.207 5.006 14.690 1.00 0.00 N ATOM 168 CA CYS A 11 -1.823 3.627 15.121 1.00 0.00 C ATOM 169 C CYS A 11 -0.614 3.145 14.329 1.00 0.00 C ATOM 170 O CYS A 11 0.379 2.751 14.909 1.00 0.00 O ATOM 171 CB CYS A 11 -2.946 2.640 14.866 1.00 0.00 C ATOM 172 SG CYS A 11 -2.661 0.963 15.489 1.00 0.00 S ATOM 0 H CYS A 11 -2.965 5.049 14.009 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.601 3.676 16.187 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.858 3.028 15.319 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.122 2.585 13.792 1.00 0.00 H new ATOM 177 N ARG A 12 -0.741 3.197 13.022 1.00 0.00 N ATOM 178 CA ARG A 12 0.385 2.742 12.150 1.00 0.00 C ATOM 179 C ARG A 12 1.628 3.617 12.374 1.00 0.00 C ATOM 180 O ARG A 12 2.728 3.226 12.040 1.00 0.00 O ATOM 181 CB ARG A 12 -0.082 2.794 10.663 1.00 0.00 C ATOM 182 CG ARG A 12 -0.512 4.205 10.202 1.00 0.00 C ATOM 183 CD ARG A 12 0.696 5.071 9.763 1.00 0.00 C ATOM 184 NE ARG A 12 0.190 6.416 9.349 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.327 6.631 8.164 1.00 0.00 C ATOM 186 NH1 ARG A 12 -0.422 5.664 7.289 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.740 7.836 7.887 1.00 0.00 N ATOM 0 H ARG A 12 -1.568 3.532 12.528 1.00 0.00 H new ATOM 0 HA ARG A 12 0.660 1.718 12.403 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.728 2.442 10.023 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.917 2.106 10.528 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.214 4.116 9.373 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.040 4.706 11.014 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.409 5.170 10.582 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.224 4.594 8.937 1.00 0.00 H new ATOM 0 HE ARG A 12 0.249 7.191 10.010 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.092 4.728 7.525 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.827 5.845 6.370 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.656 8.577 8.583 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.148 8.038 6.974 1.00 0.00 H new ATOM 201 N ARG A 13 1.407 4.781 12.938 1.00 0.00 N ATOM 202 CA ARG A 13 2.527 5.735 13.222 1.00 0.00 C ATOM 203 C ARG A 13 3.506 5.081 14.208 1.00 0.00 C ATOM 204 O ARG A 13 4.696 5.321 14.162 1.00 0.00 O ATOM 205 CB ARG A 13 1.918 7.031 13.817 1.00 0.00 C ATOM 206 CG ARG A 13 2.988 8.028 14.326 1.00 0.00 C ATOM 207 CD ARG A 13 3.917 8.478 13.178 1.00 0.00 C ATOM 208 NE ARG A 13 4.851 9.521 13.709 1.00 0.00 N ATOM 209 CZ ARG A 13 5.866 9.218 14.481 1.00 0.00 C ATOM 210 NH1 ARG A 13 6.104 7.978 14.819 1.00 0.00 N ATOM 211 NH2 ARG A 13 6.626 10.192 14.901 1.00 0.00 N ATOM 0 H ARG A 13 0.485 5.115 13.218 1.00 0.00 H new ATOM 0 HA ARG A 13 3.074 5.982 12.312 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.307 7.520 13.058 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.254 6.768 14.641 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.500 8.898 14.765 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.578 7.562 15.115 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.478 7.629 12.789 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.331 8.879 12.351 1.00 0.00 H new ATOM 0 HE ARG A 13 4.692 10.498 13.462 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.496 7.232 14.481 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.898 7.757 15.420 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.421 11.153 14.627 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.425 9.992 15.503 1.00 0.00 H new ATOM 225 N ASN A 14 2.943 4.269 15.066 1.00 0.00 N ATOM 226 CA ASN A 14 3.732 3.539 16.104 1.00 0.00 C ATOM 227 C ASN A 14 3.619 2.019 15.899 1.00 0.00 C ATOM 228 O ASN A 14 4.146 1.257 16.686 1.00 0.00 O ATOM 229 CB ASN A 14 3.187 3.936 17.484 1.00 0.00 C ATOM 230 CG ASN A 14 3.245 5.464 17.627 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.172 6.017 18.184 1.00 0.00 O ATOM 232 ND2 ASN A 14 2.269 6.177 17.135 1.00 0.00 N ATOM 0 H ASN A 14 1.942 4.077 15.090 1.00 0.00 H new ATOM 0 HA ASN A 14 4.786 3.805 16.026 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.161 3.586 17.598 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.774 3.462 18.271 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.287 7.193 17.219 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.488 5.718 16.666 1.00 0.00 H new ATOM 239 N HIS A 15 2.936 1.624 14.849 1.00 0.00 N ATOM 240 CA HIS A 15 2.752 0.169 14.543 1.00 0.00 C ATOM 241 C HIS A 15 2.746 -0.094 13.027 1.00 0.00 C ATOM 242 O HIS A 15 2.023 -0.947 12.554 1.00 0.00 O ATOM 243 CB HIS A 15 1.411 -0.299 15.176 1.00 0.00 C ATOM 244 CG HIS A 15 1.510 -0.209 16.698 1.00 0.00 C ATOM 245 ND1 HIS A 15 2.140 -1.054 17.446 1.00 0.00 N ATOM 246 CD2 HIS A 15 0.998 0.721 17.585 1.00 0.00 C ATOM 247 CE1 HIS A 15 2.037 -0.698 18.685 1.00 0.00 C ATOM 248 NE2 HIS A 15 1.336 0.401 18.819 1.00 0.00 N ATOM 0 H HIS A 15 2.493 2.257 14.183 1.00 0.00 H new ATOM 0 HA HIS A 15 3.587 -0.392 14.963 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.590 0.322 14.817 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.192 -1.323 14.875 1.00 0.00 H new ATOM 0 HD1 HIS A 15 2.642 -1.876 17.110 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.408 1.582 17.308 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.476 -1.241 19.509 1.00 0.00 H new ATOM 256 N LYS A 16 3.556 0.639 12.301 1.00 0.00 N ATOM 257 CA LYS A 16 3.628 0.465 10.819 1.00 0.00 C ATOM 258 C LYS A 16 4.001 -0.985 10.471 1.00 0.00 C ATOM 259 O LYS A 16 3.167 -1.733 9.995 1.00 0.00 O ATOM 260 CB LYS A 16 4.684 1.471 10.262 1.00 0.00 C ATOM 261 CG LYS A 16 4.541 1.698 8.730 1.00 0.00 C ATOM 262 CD LYS A 16 4.867 0.428 7.903 1.00 0.00 C ATOM 263 CE LYS A 16 4.807 0.756 6.399 1.00 0.00 C ATOM 264 NZ LYS A 16 5.826 1.785 6.045 1.00 0.00 N ATOM 0 H LYS A 16 4.175 1.357 12.677 1.00 0.00 H new ATOM 0 HA LYS A 16 2.659 0.668 10.364 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.580 2.425 10.779 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.685 1.099 10.479 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.523 2.020 8.508 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.205 2.506 8.423 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.858 0.057 8.165 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.157 -0.364 8.141 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.979 -0.149 5.817 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.812 1.118 6.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.024 1.741 5.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.464 2.729 6.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.702 1.603 6.576 1.00 0.00 H new ATOM 278 N LYS A 17 5.237 -1.336 10.720 1.00 0.00 N ATOM 279 CA LYS A 17 5.724 -2.722 10.424 1.00 0.00 C ATOM 280 C LYS A 17 5.048 -3.724 11.363 1.00 0.00 C ATOM 281 O LYS A 17 4.895 -4.884 11.031 1.00 0.00 O ATOM 282 CB LYS A 17 7.259 -2.737 10.603 1.00 0.00 C ATOM 283 CG LYS A 17 7.845 -4.108 10.170 1.00 0.00 C ATOM 284 CD LYS A 17 9.374 -4.206 10.442 1.00 0.00 C ATOM 285 CE LYS A 17 10.200 -3.219 9.582 1.00 0.00 C ATOM 286 NZ LYS A 17 10.016 -1.815 10.044 1.00 0.00 N ATOM 0 H LYS A 17 5.940 -0.715 11.121 1.00 0.00 H new ATOM 0 HA LYS A 17 5.474 -3.009 9.403 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.708 -1.940 10.010 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.511 -2.540 11.645 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.331 -4.906 10.705 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.656 -4.263 9.108 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.564 -4.009 11.497 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.710 -5.224 10.242 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.256 -3.485 9.632 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.899 -3.303 8.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.384 -1.314 9.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.598 -1.815 10.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.938 -1.335 10.071 1.00 0.00 H new ATOM 300 N PHE A 18 4.665 -3.225 12.510 1.00 0.00 N ATOM 301 CA PHE A 18 3.979 -4.053 13.554 1.00 0.00 C ATOM 302 C PHE A 18 2.750 -4.711 12.912 1.00 0.00 C ATOM 303 O PHE A 18 2.329 -5.788 13.286 1.00 0.00 O ATOM 304 CB PHE A 18 3.557 -3.125 14.665 1.00 0.00 C ATOM 305 CG PHE A 18 3.018 -3.876 15.890 1.00 0.00 C ATOM 306 CD1 PHE A 18 3.875 -4.305 16.888 1.00 0.00 C ATOM 307 CD2 PHE A 18 1.663 -4.126 16.013 1.00 0.00 C ATOM 308 CE1 PHE A 18 3.381 -4.974 17.989 1.00 0.00 C ATOM 309 CE2 PHE A 18 1.170 -4.793 17.114 1.00 0.00 C ATOM 310 CZ PHE A 18 2.030 -5.218 18.103 1.00 0.00 C ATOM 0 H PHE A 18 4.802 -2.250 12.776 1.00 0.00 H new ATOM 0 HA PHE A 18 4.633 -4.829 13.951 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.408 -2.513 14.964 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.790 -2.445 14.294 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.935 -4.115 16.805 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.985 -3.796 15.240 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.056 -5.307 18.764 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.110 -4.982 17.201 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.646 -5.741 18.966 1.00 0.00 H new ATOM 320 N CYS A 19 2.240 -3.986 11.950 1.00 0.00 N ATOM 321 CA CYS A 19 1.038 -4.425 11.178 1.00 0.00 C ATOM 322 C CYS A 19 1.295 -4.238 9.674 1.00 0.00 C ATOM 323 O CYS A 19 2.418 -4.268 9.210 1.00 0.00 O ATOM 324 CB CYS A 19 -0.159 -3.586 11.645 1.00 0.00 C ATOM 325 SG CYS A 19 -0.205 -1.820 11.249 1.00 0.00 S ATOM 0 H CYS A 19 2.617 -3.084 11.660 1.00 0.00 H new ATOM 0 HA CYS A 19 0.828 -5.481 11.351 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.059 -4.039 11.230 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.224 -3.681 12.729 1.00 0.00 H new HETATM 330 N NH2 A 20 0.286 -4.043 8.867 1.00 0.00 N TER 333 NH2 A 20