USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 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 Single : A 1 ARG N :NH3+ -111:sc= -1.41 (180deg=-2.28!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.151 -2.739 3.849 1.00 0.00 N ATOM 2 CA ARG A 1 0.980 -3.855 3.305 1.00 0.00 C ATOM 3 C ARG A 1 0.496 -5.195 3.867 1.00 0.00 C ATOM 4 O ARG A 1 0.633 -5.472 5.042 1.00 0.00 O ATOM 5 CB ARG A 1 2.404 -3.559 3.777 1.00 0.00 C ATOM 6 CG ARG A 1 3.403 -4.063 2.734 1.00 0.00 C ATOM 7 CD ARG A 1 4.770 -3.420 2.982 1.00 0.00 C ATOM 8 NE ARG A 1 5.620 -4.521 3.515 1.00 0.00 N ATOM 9 CZ ARG A 1 6.843 -4.668 3.082 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.797 -3.915 3.555 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.109 -5.569 2.177 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.430 -2.335 3.087 1.00 0.00 H new ATOM 0 H2 ARG A 1 -0.468 -3.102 4.602 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.773 -2.002 4.238 1.00 0.00 H new ATOM 0 HA ARG A 1 0.917 -3.924 2.219 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.532 -2.488 3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.588 -4.043 4.736 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.485 -5.149 2.788 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.052 -3.820 1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.186 -3.009 2.062 1.00 0.00 H new ATOM 0 HD3 ARG A 1 4.697 -2.598 3.694 1.00 0.00 H new ATOM 0 HE ARG A 1 5.247 -5.159 4.218 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.588 -3.211 4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.752 -4.030 3.217 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.362 -6.158 1.808 1.00 0.00 H new ATOM 0 HH22 ARG A 1 8.064 -5.685 1.838 1.00 0.00 H new ATOM 27 N ARG A 2 -0.069 -6.028 3.037 1.00 0.00 N ATOM 28 CA ARG A 2 -0.561 -7.349 3.525 1.00 0.00 C ATOM 29 C ARG A 2 -1.673 -7.151 4.557 1.00 0.00 C ATOM 30 O ARG A 2 -1.578 -6.311 5.430 1.00 0.00 O ATOM 31 CB ARG A 2 0.657 -8.012 4.168 1.00 0.00 C ATOM 32 CG ARG A 2 0.802 -9.438 3.634 1.00 0.00 C ATOM 33 CD ARG A 2 1.068 -9.392 2.127 1.00 0.00 C ATOM 34 NE ARG A 2 2.178 -10.360 1.903 1.00 0.00 N ATOM 35 CZ ARG A 2 1.968 -11.443 1.207 1.00 0.00 C ATOM 36 NH1 ARG A 2 0.884 -12.144 1.400 1.00 0.00 N ATOM 37 NH2 ARG A 2 2.842 -11.827 0.318 1.00 0.00 N ATOM 0 H ARG A 2 -0.212 -5.852 2.042 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.979 -7.956 2.722 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.556 -7.437 3.948 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.546 -8.028 5.252 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.620 -9.947 4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.104 -10.008 3.837 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.180 -9.672 1.561 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.348 -8.389 1.806 1.00 0.00 H new ATOM 0 HE ARG A 2 3.102 -10.176 2.294 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.200 -11.845 2.095 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.721 -12.991 0.855 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.690 -11.280 0.167 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.678 -12.674 -0.226 1.00 0.00 H new ATOM 51 N TRP A 3 -2.724 -7.922 4.465 1.00 0.00 N ATOM 52 CA TRP A 3 -3.847 -7.787 5.441 1.00 0.00 C ATOM 53 C TRP A 3 -4.109 -6.311 5.756 1.00 0.00 C ATOM 54 O TRP A 3 -3.499 -5.735 6.634 1.00 0.00 O ATOM 55 CB TRP A 3 -3.374 -8.532 6.689 1.00 0.00 C ATOM 56 CG TRP A 3 -2.825 -9.860 6.284 1.00 0.00 C ATOM 57 CD1 TRP A 3 -3.558 -10.888 5.801 1.00 0.00 C ATOM 58 CD2 TRP A 3 -1.442 -10.317 6.305 1.00 0.00 C ATOM 59 NE1 TRP A 3 -2.714 -11.947 5.524 1.00 0.00 N ATOM 60 CE2 TRP A 3 -1.400 -11.644 5.819 1.00 0.00 C ATOM 61 CE3 TRP A 3 -0.232 -9.715 6.696 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -0.202 -12.349 5.723 1.00 0.00 C ATOM 63 CZ3 TRP A 3 0.977 -10.424 6.601 1.00 0.00 C ATOM 64 CH2 TRP A 3 0.992 -11.738 6.114 1.00 0.00 C ATOM 0 H TRP A 3 -2.854 -8.642 3.754 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.782 -8.192 5.054 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.611 -7.951 7.207 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.202 -8.664 7.385 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.628 -10.883 5.655 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.024 -12.843 5.148 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.233 -8.702 7.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.196 -13.362 5.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.900 -9.954 6.905 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.925 -12.277 6.041 1.00 0.00 H new ATOM 75 N CYS A 4 -5.012 -5.695 5.043 1.00 0.00 N ATOM 76 CA CYS A 4 -5.311 -4.251 5.304 1.00 0.00 C ATOM 77 C CYS A 4 -4.055 -3.407 5.080 1.00 0.00 C ATOM 78 O CYS A 4 -2.980 -3.741 5.537 1.00 0.00 O ATOM 79 CB CYS A 4 -5.741 -4.195 6.769 1.00 0.00 C ATOM 80 SG CYS A 4 -7.542 -4.046 6.863 1.00 0.00 S ATOM 0 H CYS A 4 -5.555 -6.123 4.294 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.081 -3.860 4.639 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.412 -5.094 7.290 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.269 -3.347 7.266 1.00 0.00 H new ATOM 85 N PHE A 5 -4.184 -2.314 4.379 1.00 0.00 N ATOM 86 CA PHE A 5 -2.997 -1.446 4.125 1.00 0.00 C ATOM 87 C PHE A 5 -2.964 -0.288 5.125 1.00 0.00 C ATOM 88 O PHE A 5 -1.949 -0.012 5.735 1.00 0.00 O ATOM 89 CB PHE A 5 -3.190 -0.922 2.702 1.00 0.00 C ATOM 90 CG PHE A 5 -3.467 -2.078 1.771 1.00 0.00 C ATOM 91 CD1 PHE A 5 -4.766 -2.586 1.651 1.00 0.00 C ATOM 92 CD2 PHE A 5 -2.424 -2.644 1.027 1.00 0.00 C ATOM 93 CE1 PHE A 5 -5.023 -3.658 0.789 1.00 0.00 C ATOM 94 CE2 PHE A 5 -2.680 -3.718 0.165 1.00 0.00 C ATOM 95 CZ PHE A 5 -3.979 -4.224 0.046 1.00 0.00 C ATOM 0 H PHE A 5 -5.059 -1.984 3.971 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.057 -1.987 4.237 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.017 -0.213 2.674 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.299 -0.385 2.377 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.571 -2.150 2.224 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.422 -2.252 1.118 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.026 -4.049 0.697 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.875 -4.155 -0.407 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.177 -5.052 -0.619 1.00 0.00 H new ATOM 105 N ARG A 6 -4.064 0.391 5.297 1.00 0.00 N ATOM 106 CA ARG A 6 -4.094 1.531 6.258 1.00 0.00 C ATOM 107 C ARG A 6 -3.039 2.574 5.876 1.00 0.00 C ATOM 108 O ARG A 6 -1.858 2.377 6.077 1.00 0.00 O ATOM 109 CB ARG A 6 -3.770 0.912 7.618 1.00 0.00 C ATOM 110 CG ARG A 6 -4.477 1.702 8.721 1.00 0.00 C ATOM 111 CD ARG A 6 -4.433 0.907 10.028 1.00 0.00 C ATOM 112 NE ARG A 6 -3.338 1.531 10.819 1.00 0.00 N ATOM 113 CZ ARG A 6 -2.975 1.007 11.958 1.00 0.00 C ATOM 114 NH1 ARG A 6 -3.735 1.143 13.011 1.00 0.00 N ATOM 115 NH2 ARG A 6 -1.854 0.345 12.045 1.00 0.00 N ATOM 0 H ARG A 6 -4.943 0.207 4.814 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.057 2.042 6.262 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.090 -0.130 7.640 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.693 0.919 7.785 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.995 2.670 8.856 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.511 1.898 8.437 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.384 0.964 10.557 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.234 -0.148 9.842 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.871 2.368 10.471 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.612 1.659 12.944 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.451 0.733 13.901 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.261 0.237 11.223 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.571 -0.064 12.936 1.00 0.00 H new ATOM 129 N VAL A 7 -3.458 3.681 5.329 1.00 0.00 N ATOM 130 CA VAL A 7 -2.479 4.736 4.936 1.00 0.00 C ATOM 131 C VAL A 7 -3.153 6.110 4.942 1.00 0.00 C ATOM 132 O VAL A 7 -4.044 6.378 4.161 1.00 0.00 O ATOM 133 CB VAL A 7 -2.036 4.360 3.524 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.315 5.546 2.881 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.086 3.163 3.590 1.00 0.00 C ATOM 0 H VAL A 7 -4.435 3.902 5.137 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.635 4.794 5.624 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.910 4.100 2.927 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.999 5.277 1.873 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.990 6.400 2.834 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.441 5.807 3.478 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.769 2.894 2.582 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.212 3.424 4.187 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.598 2.317 4.047 1.00 0.00 H new ATOM 145 N CYS A 8 -2.735 6.984 5.818 1.00 0.00 N ATOM 146 CA CYS A 8 -3.359 8.341 5.870 1.00 0.00 C ATOM 147 C CYS A 8 -2.672 9.282 4.876 1.00 0.00 C ATOM 148 O CYS A 8 -1.476 9.488 4.925 1.00 0.00 O ATOM 149 CB CYS A 8 -3.148 8.832 7.305 1.00 0.00 C ATOM 150 SG CYS A 8 -4.504 8.247 8.356 1.00 0.00 S ATOM 0 H CYS A 8 -1.992 6.820 6.497 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.416 8.312 5.603 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.195 8.467 7.688 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.104 9.921 7.324 1.00 0.00 H new ATOM 155 N TYR A 9 -3.423 9.854 3.975 1.00 0.00 N ATOM 156 CA TYR A 9 -2.818 10.784 2.978 1.00 0.00 C ATOM 157 C TYR A 9 -3.028 12.235 3.417 1.00 0.00 C ATOM 158 O TYR A 9 -3.383 13.088 2.628 1.00 0.00 O ATOM 159 CB TYR A 9 -3.567 10.504 1.674 1.00 0.00 C ATOM 160 CG TYR A 9 -2.573 10.252 0.565 1.00 0.00 C ATOM 161 CD1 TYR A 9 -1.868 9.044 0.518 1.00 0.00 C ATOM 162 CD2 TYR A 9 -2.360 11.226 -0.418 1.00 0.00 C ATOM 163 CE1 TYR A 9 -0.948 8.810 -0.511 1.00 0.00 C ATOM 164 CE2 TYR A 9 -1.439 10.993 -1.447 1.00 0.00 C ATOM 165 CZ TYR A 9 -0.733 9.785 -1.494 1.00 0.00 C ATOM 166 OH TYR A 9 0.174 9.554 -2.508 1.00 0.00 O ATOM 0 H TYR A 9 -4.430 9.718 3.886 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.743 10.637 2.871 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.219 9.639 1.796 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.205 11.351 1.420 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -2.034 8.292 1.276 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.906 12.157 -0.383 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.404 7.878 -0.547 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.273 11.745 -2.204 1.00 0.00 H new ATOM 0 HH TYR A 9 0.201 10.330 -3.106 1.00 0.00 H new ATOM 176 N ARG A 10 -2.815 12.521 4.673 1.00 0.00 N ATOM 177 CA ARG A 10 -3.003 13.913 5.166 1.00 0.00 C ATOM 178 C ARG A 10 -4.439 14.378 4.909 1.00 0.00 C ATOM 179 O ARG A 10 -4.673 15.472 4.437 1.00 0.00 O ATOM 180 CB ARG A 10 -2.014 14.761 4.365 1.00 0.00 C ATOM 181 CG ARG A 10 -0.604 14.189 4.525 1.00 0.00 C ATOM 182 CD ARG A 10 0.419 15.198 4.000 1.00 0.00 C ATOM 183 NE ARG A 10 1.486 14.370 3.370 1.00 0.00 N ATOM 184 CZ ARG A 10 1.721 14.470 2.090 1.00 0.00 C ATOM 185 NH1 ARG A 10 1.548 15.613 1.483 1.00 0.00 N ATOM 186 NH2 ARG A 10 2.130 13.430 1.419 1.00 0.00 N ATOM 0 H ARG A 10 -2.518 11.848 5.380 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.830 13.994 6.239 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.297 14.771 3.312 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.040 15.794 4.712 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.407 13.968 5.574 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.517 13.250 3.979 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.032 15.878 3.277 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.820 15.811 4.807 1.00 0.00 H new ATOM 0 HE ARG A 10 2.033 13.725 3.940 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.229 16.427 2.009 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.731 15.692 0.483 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.266 12.538 1.894 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.314 13.508 0.419 1.00 0.00 H new ATOM 200 N GLY A 11 -5.403 13.553 5.217 1.00 0.00 N ATOM 201 CA GLY A 11 -6.822 13.949 4.990 1.00 0.00 C ATOM 202 C GLY A 11 -7.672 12.698 4.766 1.00 0.00 C ATOM 203 O GLY A 11 -8.772 12.585 5.271 1.00 0.00 O ATOM 0 H GLY A 11 -5.269 12.624 5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.197 14.507 5.848 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.892 14.609 4.125 1.00 0.00 H new ATOM 207 N PHE A 12 -7.174 11.756 4.013 1.00 0.00 N ATOM 208 CA PHE A 12 -7.956 10.512 3.757 1.00 0.00 C ATOM 209 C PHE A 12 -7.110 9.279 4.082 1.00 0.00 C ATOM 210 O PHE A 12 -6.015 9.115 3.582 1.00 0.00 O ATOM 211 CB PHE A 12 -8.291 10.555 2.266 1.00 0.00 C ATOM 212 CG PHE A 12 -9.782 10.717 2.089 1.00 0.00 C ATOM 213 CD1 PHE A 12 -10.663 9.874 2.777 1.00 0.00 C ATOM 214 CD2 PHE A 12 -10.282 11.709 1.238 1.00 0.00 C ATOM 215 CE1 PHE A 12 -12.046 10.025 2.613 1.00 0.00 C ATOM 216 CE2 PHE A 12 -11.664 11.859 1.074 1.00 0.00 C ATOM 217 CZ PHE A 12 -12.546 11.018 1.762 1.00 0.00 C ATOM 0 H PHE A 12 -6.259 11.793 3.564 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.852 10.453 4.375 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.765 11.382 1.788 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.954 9.639 1.780 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -10.277 9.108 3.433 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.602 12.359 0.708 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -12.727 9.375 3.143 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.050 12.624 0.416 1.00 0.00 H new ATOM 0 HZ PHE A 12 -13.612 11.135 1.637 1.00 0.00 H new ATOM 227 N CYS A 13 -7.609 8.408 4.916 1.00 0.00 N ATOM 228 CA CYS A 13 -6.834 7.185 5.271 1.00 0.00 C ATOM 229 C CYS A 13 -7.506 5.943 4.684 1.00 0.00 C ATOM 230 O CYS A 13 -8.705 5.769 4.779 1.00 0.00 O ATOM 231 CB CYS A 13 -6.849 7.135 6.799 1.00 0.00 C ATOM 232 SG CYS A 13 -5.223 6.616 7.402 1.00 0.00 S ATOM 0 H CYS A 13 -8.520 8.490 5.367 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.819 7.211 4.876 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.103 8.115 7.203 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.615 6.440 7.143 1.00 0.00 H new ATOM 237 N TYR A 14 -6.741 5.079 4.075 1.00 0.00 N ATOM 238 CA TYR A 14 -7.333 3.848 3.480 1.00 0.00 C ATOM 239 C TYR A 14 -7.553 2.788 4.563 1.00 0.00 C ATOM 240 O TYR A 14 -7.043 2.895 5.661 1.00 0.00 O ATOM 241 CB TYR A 14 -6.303 3.366 2.459 1.00 0.00 C ATOM 242 CG TYR A 14 -6.909 3.400 1.076 1.00 0.00 C ATOM 243 CD1 TYR A 14 -7.005 4.613 0.383 1.00 0.00 C ATOM 244 CD2 TYR A 14 -7.377 2.219 0.487 1.00 0.00 C ATOM 245 CE1 TYR A 14 -7.568 4.645 -0.897 1.00 0.00 C ATOM 246 CE2 TYR A 14 -7.939 2.251 -0.795 1.00 0.00 C ATOM 247 CZ TYR A 14 -8.034 3.464 -1.488 1.00 0.00 C ATOM 248 OH TYR A 14 -8.589 3.496 -2.750 1.00 0.00 O ATOM 0 H TYR A 14 -5.731 5.173 3.964 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.303 4.038 3.021 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.416 3.999 2.495 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.981 2.353 2.702 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.644 5.524 0.837 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.304 1.283 1.022 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.643 5.581 -1.430 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.299 1.340 -1.249 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.860 2.591 -3.011 1.00 0.00 H new ATOM 258 N ARG A 15 -8.309 1.767 4.265 1.00 0.00 N ATOM 259 CA ARG A 15 -8.559 0.705 5.276 1.00 0.00 C ATOM 260 C ARG A 15 -9.374 -0.441 4.667 1.00 0.00 C ATOM 261 O ARG A 15 -10.567 -0.550 4.870 1.00 0.00 O ATOM 262 CB ARG A 15 -9.336 1.401 6.395 1.00 0.00 C ATOM 263 CG ARG A 15 -10.600 2.074 5.842 1.00 0.00 C ATOM 264 CD ARG A 15 -10.232 3.418 5.206 1.00 0.00 C ATOM 265 NE ARG A 15 -11.494 4.208 5.227 1.00 0.00 N ATOM 266 CZ ARG A 15 -12.092 4.513 4.107 1.00 0.00 C ATOM 267 NH1 ARG A 15 -12.374 3.576 3.242 1.00 0.00 N ATOM 268 NH2 ARG A 15 -12.410 5.752 3.852 1.00 0.00 N ATOM 0 H ARG A 15 -8.764 1.624 3.364 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.635 0.258 5.643 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.610 0.675 7.160 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.702 2.146 6.875 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -11.074 1.428 5.103 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -11.323 2.226 6.643 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.443 3.918 5.767 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.865 3.286 4.188 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.891 4.511 6.116 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.127 2.607 3.442 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.841 3.814 2.367 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.192 6.484 4.528 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -12.877 5.989 2.977 1.00 0.00 H new ATOM 282 N LYS A 16 -8.735 -1.306 3.925 1.00 0.00 N ATOM 283 CA LYS A 16 -9.470 -2.446 3.306 1.00 0.00 C ATOM 284 C LYS A 16 -8.741 -3.761 3.587 1.00 0.00 C ATOM 285 O LYS A 16 -7.653 -3.995 3.101 1.00 0.00 O ATOM 286 CB LYS A 16 -9.476 -2.147 1.806 1.00 0.00 C ATOM 287 CG LYS A 16 -10.919 -2.062 1.306 1.00 0.00 C ATOM 288 CD LYS A 16 -11.334 -3.410 0.713 1.00 0.00 C ATOM 289 CE LYS A 16 -12.782 -3.715 1.101 1.00 0.00 C ATOM 290 NZ LYS A 16 -13.160 -4.897 0.276 1.00 0.00 N ATOM 0 H LYS A 16 -7.736 -1.272 3.721 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.479 -2.551 3.705 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.957 -1.209 1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.939 -2.928 1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.584 -1.793 2.127 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.009 -1.279 0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.234 -3.388 -0.372 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.675 -4.198 1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.868 -3.933 2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.433 -2.865 0.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.142 -5.167 0.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.075 -4.658 -0.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.527 -5.692 0.498 1.00 0.00 H new ATOM 304 N CYS A 17 -9.333 -4.622 4.368 1.00 0.00 N ATOM 305 CA CYS A 17 -8.673 -5.925 4.678 1.00 0.00 C ATOM 306 C CYS A 17 -8.981 -6.945 3.578 1.00 0.00 C ATOM 307 O CYS A 17 -10.098 -7.053 3.115 1.00 0.00 O ATOM 308 CB CYS A 17 -9.272 -6.378 6.012 1.00 0.00 C ATOM 309 SG CYS A 17 -8.168 -5.899 7.364 1.00 0.00 S ATOM 0 H CYS A 17 -10.244 -4.482 4.805 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.589 -5.831 4.735 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -10.254 -5.927 6.153 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.415 -7.459 6.010 1.00 0.00 H new ATOM 314 N ARG A 18 -7.998 -7.693 3.156 1.00 0.00 N ATOM 315 CA ARG A 18 -8.237 -8.704 2.086 1.00 0.00 C ATOM 316 C ARG A 18 -6.972 -9.533 1.849 1.00 0.00 C ATOM 317 O ARG A 18 -6.081 -9.121 1.132 1.00 0.00 O ATOM 318 CB ARG A 18 -8.584 -7.886 0.841 1.00 0.00 C ATOM 319 CG ARG A 18 -9.004 -8.828 -0.289 1.00 0.00 C ATOM 320 CD ARG A 18 -9.710 -8.028 -1.386 1.00 0.00 C ATOM 321 NE ARG A 18 -8.646 -7.716 -2.379 1.00 0.00 N ATOM 322 CZ ARG A 18 -8.799 -8.059 -3.630 1.00 0.00 C ATOM 323 NH1 ARG A 18 -9.159 -9.276 -3.933 1.00 0.00 N ATOM 324 NH2 ARG A 18 -8.593 -7.185 -4.576 1.00 0.00 N ATOM 0 H ARG A 18 -7.041 -7.648 3.505 1.00 0.00 H new ATOM 0 HA ARG A 18 -9.030 -9.404 2.348 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.390 -7.188 1.065 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.724 -7.292 0.532 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.130 -9.334 -0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.668 -9.602 0.096 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.516 -8.605 -1.839 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.156 -7.117 -0.986 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.797 -7.234 -2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.321 -9.959 -3.193 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.279 -9.544 -4.910 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.312 -6.233 -4.339 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.713 -7.453 -5.553 1.00 0.00 H new HETATM 338 N NH2 A 19 -6.854 -10.697 2.427 1.00 0.00 N TER 341 NH2 A 19