USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 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 NoAdj-H: A 1 LYS H1 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 LYS H2 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD Single : A 1 LYS N :NH3+ 180:sc= -0.33 (180deg=-0.33) USER MOD Single : A 1 LYS NZ :NH3+ -167:sc= -0.0642 (180deg=-0.31) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.762 0.692 1.775 1.00 0.00 N ATOM 2 CA LYS A 1 -12.147 -0.695 1.622 1.00 0.00 C ATOM 3 C LYS A 1 -11.380 -1.308 0.454 1.00 0.00 C ATOM 4 O LYS A 1 -11.669 -2.414 0.003 1.00 0.00 O ATOM 5 CB LYS A 1 -13.667 -0.781 1.401 1.00 0.00 C ATOM 6 CG LYS A 1 -14.159 -0.023 0.179 1.00 0.00 C ATOM 7 CD LYS A 1 -15.670 0.030 0.123 1.00 0.00 C ATOM 8 CE LYS A 1 -16.158 0.787 -1.103 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.631 2.171 -1.158 1.00 0.00 N ATOM 0 H3 LYS A 1 -12.284 1.111 2.571 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.901 -1.256 2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.951 -1.829 1.304 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.175 -0.394 2.284 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.760 0.991 0.195 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.778 -0.501 -0.723 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.070 -0.984 0.109 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.052 0.510 1.024 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.856 0.250 -2.002 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.248 0.816 -1.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.154 2.713 -1.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.747 2.624 -0.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.622 2.149 -1.409 1.00 0.00 H new ATOM 23 N TRP A 2 -10.390 -0.585 -0.016 1.00 0.00 N ATOM 24 CA TRP A 2 -9.592 -1.026 -1.127 1.00 0.00 C ATOM 25 C TRP A 2 -8.174 -1.251 -0.643 1.00 0.00 C ATOM 26 O TRP A 2 -7.604 -0.391 0.020 1.00 0.00 O ATOM 27 CB TRP A 2 -9.595 0.050 -2.215 1.00 0.00 C ATOM 28 CG TRP A 2 -9.057 -0.413 -3.535 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.763 -0.698 -3.857 1.00 0.00 C ATOM 30 CD2 TRP A 2 -9.815 -0.615 -4.720 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.680 -1.089 -5.166 1.00 0.00 N ATOM 32 CE2 TRP A 2 -8.925 -1.043 -5.720 1.00 0.00 C ATOM 33 CE3 TRP A 2 -11.161 -0.483 -5.029 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -9.346 -1.338 -7.006 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -11.574 -0.772 -6.303 1.00 0.00 C ATOM 36 CH2 TRP A 2 -10.673 -1.195 -7.277 1.00 0.00 C ATOM 0 H TRP A 2 -10.119 0.322 0.363 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.999 -1.951 -1.536 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.615 0.407 -2.356 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.005 0.900 -1.872 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.926 -0.626 -3.178 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.826 -1.369 -5.648 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.869 -0.159 -4.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.650 -1.668 -7.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -12.619 -0.670 -6.557 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.035 -1.415 -8.270 1.00 0.00 H new ATOM 47 N CYS A 3 -7.609 -2.377 -0.959 1.00 0.00 N ATOM 48 CA CYS A 3 -6.255 -2.661 -0.565 1.00 0.00 C ATOM 49 C CYS A 3 -5.385 -2.797 -1.784 1.00 0.00 C ATOM 50 O CYS A 3 -5.786 -3.412 -2.779 1.00 0.00 O ATOM 51 CB CYS A 3 -6.192 -3.925 0.269 1.00 0.00 C ATOM 52 SG CYS A 3 -7.198 -3.869 1.788 1.00 0.00 S ATOM 0 H CYS A 3 -8.064 -3.119 -1.491 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.889 -1.834 0.043 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.522 -4.766 -0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.154 -4.116 0.541 1.00 0.00 H new ATOM 57 N PHE A 4 -4.231 -2.202 -1.741 1.00 0.00 N ATOM 58 CA PHE A 4 -3.318 -2.276 -2.839 1.00 0.00 C ATOM 59 C PHE A 4 -1.896 -2.257 -2.341 1.00 0.00 C ATOM 60 O PHE A 4 -1.637 -1.921 -1.170 1.00 0.00 O ATOM 61 CB PHE A 4 -3.584 -1.169 -3.887 1.00 0.00 C ATOM 62 CG PHE A 4 -3.467 0.257 -3.399 1.00 0.00 C ATOM 63 CD1 PHE A 4 -4.468 0.834 -2.632 1.00 0.00 C ATOM 64 CD2 PHE A 4 -2.376 1.027 -3.747 1.00 0.00 C ATOM 65 CE1 PHE A 4 -4.377 2.143 -2.222 1.00 0.00 C ATOM 66 CE2 PHE A 4 -2.277 2.340 -3.334 1.00 0.00 C ATOM 67 CZ PHE A 4 -3.280 2.899 -2.571 1.00 0.00 C ATOM 0 H PHE A 4 -3.898 -1.654 -0.948 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.480 -3.224 -3.351 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.887 -1.306 -4.714 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.587 -1.312 -4.289 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.331 0.247 -2.353 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.590 0.597 -4.350 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.166 2.578 -1.626 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.414 2.929 -3.608 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.206 3.927 -2.248 1.00 0.00 H new ATOM 77 N ARG A 5 -0.993 -2.639 -3.198 1.00 0.00 N ATOM 78 CA ARG A 5 0.389 -2.716 -2.853 1.00 0.00 C ATOM 79 C ARG A 5 1.019 -1.344 -2.936 1.00 0.00 C ATOM 80 O ARG A 5 0.892 -0.641 -3.950 1.00 0.00 O ATOM 81 CB ARG A 5 1.121 -3.682 -3.786 1.00 0.00 C ATOM 82 CG ARG A 5 2.584 -3.901 -3.433 1.00 0.00 C ATOM 83 CD ARG A 5 3.290 -4.727 -4.491 1.00 0.00 C ATOM 84 NE ARG A 5 3.322 -4.036 -5.788 1.00 0.00 N ATOM 85 CZ ARG A 5 4.157 -4.308 -6.793 1.00 0.00 C ATOM 86 NH1 ARG A 5 5.033 -5.301 -6.689 1.00 0.00 N ATOM 87 NH2 ARG A 5 4.108 -3.579 -7.903 1.00 0.00 N ATOM 0 H ARG A 5 -1.201 -2.906 -4.160 1.00 0.00 H new ATOM 0 HA ARG A 5 0.472 -3.088 -1.832 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.607 -4.643 -3.771 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.058 -3.303 -4.806 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.083 -2.938 -3.328 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.656 -4.404 -2.469 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.309 -4.940 -4.167 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.784 -5.686 -4.602 1.00 0.00 H new ATOM 0 HE ARG A 5 2.648 -3.284 -5.932 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.070 -5.861 -5.837 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.668 -5.504 -7.461 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.435 -2.817 -7.983 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.743 -3.782 -8.675 1.00 0.00 H new ATOM 101 N VAL A 6 1.656 -0.962 -1.883 1.00 0.00 N ATOM 102 CA VAL A 6 2.380 0.276 -1.824 1.00 0.00 C ATOM 103 C VAL A 6 3.816 -0.060 -1.496 1.00 0.00 C ATOM 104 O VAL A 6 4.074 -0.815 -0.556 1.00 0.00 O ATOM 105 CB VAL A 6 1.800 1.240 -0.744 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.589 2.540 -0.687 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.338 1.536 -1.018 1.00 0.00 C ATOM 0 H VAL A 6 1.693 -1.505 -1.020 1.00 0.00 H new ATOM 0 HA VAL A 6 2.298 0.791 -2.781 1.00 0.00 H new ATOM 0 HB VAL A 6 1.885 0.742 0.222 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.162 3.192 0.075 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.628 2.324 -0.438 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.543 3.036 -1.656 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.046 2.210 -0.253 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.239 2.004 -1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.231 0.606 -1.001 1.00 0.00 H new ATOM 117 N CYS A 7 4.725 0.423 -2.288 1.00 0.00 N ATOM 118 CA CYS A 7 6.118 0.162 -2.073 1.00 0.00 C ATOM 119 C CYS A 7 6.859 1.417 -1.683 1.00 0.00 C ATOM 120 O CYS A 7 6.722 2.469 -2.320 1.00 0.00 O ATOM 121 CB CYS A 7 6.752 -0.469 -3.307 1.00 0.00 C ATOM 122 SG CYS A 7 6.043 -2.078 -3.781 1.00 0.00 S ATOM 0 H CYS A 7 4.524 1.008 -3.099 1.00 0.00 H new ATOM 0 HA CYS A 7 6.194 -0.545 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.649 0.220 -4.145 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.820 -0.595 -3.127 1.00 0.00 H new ATOM 127 N TYR A 8 7.589 1.319 -0.616 1.00 0.00 N ATOM 128 CA TYR A 8 8.427 2.379 -0.139 1.00 0.00 C ATOM 129 C TYR A 8 9.854 1.880 -0.063 1.00 0.00 C ATOM 130 O TYR A 8 10.185 1.100 0.819 1.00 0.00 O ATOM 131 CB TYR A 8 7.943 2.877 1.236 1.00 0.00 C ATOM 132 CG TYR A 8 8.904 3.826 1.927 1.00 0.00 C ATOM 133 CD1 TYR A 8 9.503 3.474 3.128 1.00 0.00 C ATOM 134 CD2 TYR A 8 9.225 5.051 1.373 1.00 0.00 C ATOM 135 CE1 TYR A 8 10.390 4.318 3.756 1.00 0.00 C ATOM 136 CE2 TYR A 8 10.109 5.901 1.994 1.00 0.00 C ATOM 137 CZ TYR A 8 10.688 5.531 3.187 1.00 0.00 C ATOM 138 OH TYR A 8 11.577 6.372 3.804 1.00 0.00 O ATOM 0 H TYR A 8 7.621 0.480 -0.037 1.00 0.00 H new ATOM 0 HA TYR A 8 8.378 3.222 -0.828 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.983 3.377 1.111 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.772 2.016 1.882 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.269 2.521 3.578 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.774 5.345 0.437 1.00 0.00 H new ATOM 0 HE1 TYR A 8 10.848 4.028 4.690 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.348 6.855 1.548 1.00 0.00 H new ATOM 0 HH TYR A 8 11.678 7.189 3.272 1.00 0.00 H new ATOM 148 N ARG A 9 10.668 2.270 -1.034 1.00 0.00 N ATOM 149 CA ARG A 9 12.092 1.899 -1.097 1.00 0.00 C ATOM 150 C ARG A 9 12.291 0.378 -1.061 1.00 0.00 C ATOM 151 O ARG A 9 13.267 -0.130 -0.497 1.00 0.00 O ATOM 152 CB ARG A 9 12.872 2.577 0.036 1.00 0.00 C ATOM 153 CG ARG A 9 12.831 4.091 -0.022 1.00 0.00 C ATOM 154 CD ARG A 9 13.674 4.706 1.071 1.00 0.00 C ATOM 155 NE ARG A 9 13.691 6.169 0.981 1.00 0.00 N ATOM 156 CZ ARG A 9 14.315 6.988 1.839 1.00 0.00 C ATOM 157 NH1 ARG A 9 14.980 6.487 2.874 1.00 0.00 N ATOM 158 NH2 ARG A 9 14.256 8.305 1.668 1.00 0.00 N ATOM 0 H ARG A 9 10.365 2.858 -1.811 1.00 0.00 H new ATOM 0 HA ARG A 9 12.482 2.252 -2.052 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.467 2.247 0.993 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.911 2.248 -0.001 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.189 4.430 -0.994 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.801 4.433 0.075 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.285 4.405 2.044 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.693 4.325 1.003 1.00 0.00 H new ATOM 0 HE ARG A 9 13.188 6.598 0.204 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.016 5.478 3.017 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.454 7.112 3.526 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.735 8.694 0.882 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.732 8.926 2.322 1.00 0.00 H new ATOM 172 N GLY A 10 11.380 -0.338 -1.681 1.00 0.00 N ATOM 173 CA GLY A 10 11.459 -1.782 -1.726 1.00 0.00 C ATOM 174 C GLY A 10 10.549 -2.437 -0.720 1.00 0.00 C ATOM 175 O GLY A 10 10.171 -3.600 -0.871 1.00 0.00 O ATOM 0 H GLY A 10 10.573 0.057 -2.163 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.198 -2.127 -2.727 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.487 -2.093 -1.539 1.00 0.00 H new ATOM 179 N ILE A 11 10.185 -1.695 0.292 1.00 0.00 N ATOM 180 CA ILE A 11 9.310 -2.184 1.326 1.00 0.00 C ATOM 181 C ILE A 11 7.891 -2.114 0.803 1.00 0.00 C ATOM 182 O ILE A 11 7.295 -1.038 0.736 1.00 0.00 O ATOM 183 CB ILE A 11 9.432 -1.314 2.604 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.899 -1.234 3.044 1.00 0.00 C ATOM 185 CG2 ILE A 11 8.571 -1.887 3.727 1.00 0.00 C ATOM 186 CD1 ILE A 11 11.164 -0.214 4.135 1.00 0.00 C ATOM 0 H ILE A 11 10.488 -0.730 0.424 1.00 0.00 H new ATOM 0 HA ILE A 11 9.581 -3.207 1.585 1.00 0.00 H new ATOM 0 HB ILE A 11 9.075 -0.309 2.378 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.216 -2.216 3.395 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.514 -0.991 2.178 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.670 -1.263 4.615 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.528 -1.907 3.412 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.900 -2.900 3.957 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.224 -0.220 4.389 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.881 0.778 3.782 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.578 -0.466 5.019 1.00 0.00 H new ATOM 198 N CYS A 12 7.388 -3.222 0.361 1.00 0.00 N ATOM 199 CA CYS A 12 6.064 -3.272 -0.181 1.00 0.00 C ATOM 200 C CYS A 12 5.114 -3.852 0.825 1.00 0.00 C ATOM 201 O CYS A 12 5.396 -4.882 1.449 1.00 0.00 O ATOM 202 CB CYS A 12 6.047 -4.064 -1.477 1.00 0.00 C ATOM 203 SG CYS A 12 7.177 -3.406 -2.752 1.00 0.00 S ATOM 0 H CYS A 12 7.880 -4.116 0.364 1.00 0.00 H new ATOM 0 HA CYS A 12 5.738 -2.257 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.316 -5.099 -1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.032 -4.074 -1.874 1.00 0.00 H new ATOM 208 N TYR A 13 4.014 -3.190 1.014 1.00 0.00 N ATOM 209 CA TYR A 13 3.037 -3.608 1.957 1.00 0.00 C ATOM 210 C TYR A 13 1.659 -3.434 1.387 1.00 0.00 C ATOM 211 O TYR A 13 1.474 -2.696 0.402 1.00 0.00 O ATOM 212 CB TYR A 13 3.198 -2.828 3.284 1.00 0.00 C ATOM 213 CG TYR A 13 3.293 -1.317 3.133 1.00 0.00 C ATOM 214 CD1 TYR A 13 4.531 -0.680 3.123 1.00 0.00 C ATOM 215 CD2 TYR A 13 2.162 -0.533 3.005 1.00 0.00 C ATOM 216 CE1 TYR A 13 4.629 0.686 2.989 1.00 0.00 C ATOM 217 CE2 TYR A 13 2.257 0.831 2.869 1.00 0.00 C ATOM 218 CZ TYR A 13 3.484 1.434 2.862 1.00 0.00 C ATOM 219 OH TYR A 13 3.559 2.791 2.736 1.00 0.00 O ATOM 0 H TYR A 13 3.772 -2.337 0.510 1.00 0.00 H new ATOM 0 HA TYR A 13 3.183 -4.666 2.172 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.352 -3.061 3.930 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.094 -3.185 3.791 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.431 -1.269 3.222 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.188 -1.000 3.012 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.597 1.165 2.984 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.362 1.427 2.768 1.00 0.00 H new ATOM 0 HH TYR A 13 2.656 3.162 2.656 1.00 0.00 H new ATOM 229 N ARG A 14 0.721 -4.129 1.963 1.00 0.00 N ATOM 230 CA ARG A 14 -0.659 -4.001 1.606 1.00 0.00 C ATOM 231 C ARG A 14 -1.235 -2.841 2.373 1.00 0.00 C ATOM 232 O ARG A 14 -1.429 -2.920 3.588 1.00 0.00 O ATOM 233 CB ARG A 14 -1.417 -5.290 1.944 1.00 0.00 C ATOM 234 CG ARG A 14 -2.929 -5.206 1.799 1.00 0.00 C ATOM 235 CD ARG A 14 -3.577 -6.523 2.179 1.00 0.00 C ATOM 236 NE ARG A 14 -5.045 -6.446 2.213 1.00 0.00 N ATOM 237 CZ ARG A 14 -5.879 -7.427 1.823 1.00 0.00 C ATOM 238 NH1 ARG A 14 -5.403 -8.504 1.199 1.00 0.00 N ATOM 239 NH2 ARG A 14 -7.182 -7.312 2.040 1.00 0.00 N ATOM 0 H ARG A 14 0.897 -4.809 2.703 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.754 -3.826 0.534 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.050 -6.089 1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.181 -5.574 2.970 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.316 -4.408 2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.187 -4.951 0.771 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.274 -7.291 1.467 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.211 -6.834 3.158 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.463 -5.582 2.559 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.403 -8.587 1.015 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.039 -9.246 0.905 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.551 -6.481 2.502 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.816 -8.055 1.745 1.00 0.00 H new ATOM 253 N LYS A 15 -1.435 -1.757 1.710 1.00 0.00 N ATOM 254 CA LYS A 15 -2.023 -0.630 2.351 1.00 0.00 C ATOM 255 C LYS A 15 -3.471 -0.592 1.958 1.00 0.00 C ATOM 256 O LYS A 15 -3.806 -0.738 0.774 1.00 0.00 O ATOM 257 CB LYS A 15 -1.329 0.664 1.944 1.00 0.00 C ATOM 258 CG LYS A 15 -1.642 1.863 2.838 1.00 0.00 C ATOM 259 CD LYS A 15 -1.115 1.642 4.257 1.00 0.00 C ATOM 260 CE LYS A 15 -1.320 2.861 5.133 1.00 0.00 C ATOM 261 NZ LYS A 15 -0.687 2.698 6.459 1.00 0.00 N ATOM 0 H LYS A 15 -1.201 -1.625 0.726 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.917 -0.722 3.432 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.252 0.499 1.945 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.614 0.907 0.920 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.194 2.763 2.416 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.719 2.027 2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.621 0.786 4.703 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.053 1.399 4.216 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.905 3.738 4.637 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.387 3.042 5.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.849 3.553 7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.101 1.876 6.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.336 2.551 6.340 1.00 0.00 H new ATOM 275 N CYS A 16 -4.322 -0.432 2.909 1.00 0.00 N ATOM 276 CA CYS A 16 -5.713 -0.394 2.628 1.00 0.00 C ATOM 277 C CYS A 16 -6.239 1.004 2.829 1.00 0.00 C ATOM 278 O CYS A 16 -5.920 1.680 3.809 1.00 0.00 O ATOM 279 CB CYS A 16 -6.470 -1.423 3.466 1.00 0.00 C ATOM 280 SG CYS A 16 -5.923 -3.156 3.198 1.00 0.00 S ATOM 0 H CYS A 16 -4.078 -0.325 3.893 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.874 -0.664 1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.352 -1.175 4.521 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.533 -1.350 3.239 1.00 0.00 H new ATOM 285 N ARG A 17 -6.959 1.470 1.862 1.00 0.00 N ATOM 286 CA ARG A 17 -7.549 2.773 1.887 1.00 0.00 C ATOM 287 C ARG A 17 -9.034 2.603 1.782 1.00 0.00 C ATOM 288 O ARG A 17 -9.551 2.203 0.740 1.00 0.00 O ATOM 289 CB ARG A 17 -7.035 3.625 0.725 1.00 0.00 C ATOM 290 CG ARG A 17 -5.525 3.871 0.708 1.00 0.00 C ATOM 291 CD ARG A 17 -5.038 4.822 1.807 1.00 0.00 C ATOM 292 NE ARG A 17 -5.122 4.272 3.173 1.00 0.00 N ATOM 293 CZ ARG A 17 -4.778 4.943 4.282 1.00 0.00 C ATOM 294 NH1 ARG A 17 -4.356 6.207 4.199 1.00 0.00 N ATOM 295 NH2 ARG A 17 -4.864 4.356 5.470 1.00 0.00 N ATOM 0 H ARG A 17 -7.160 0.945 1.011 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.284 3.284 2.813 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.318 3.142 -0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.543 4.589 0.752 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.010 2.916 0.813 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.244 4.279 -0.263 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.003 5.094 1.602 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.624 5.740 1.762 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.465 3.317 3.281 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.294 6.665 3.290 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.095 6.714 5.045 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.192 3.393 5.540 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.602 4.868 6.312 1.00 0.00 H new ATOM 309 N GLY A 18 -9.699 2.827 2.874 1.00 0.00 N ATOM 310 CA GLY A 18 -11.134 2.693 2.926 1.00 0.00 C ATOM 311 C GLY A 18 -11.551 1.241 2.940 1.00 0.00 C ATOM 312 O GLY A 18 -11.652 0.625 4.005 1.00 0.00 O ATOM 0 H GLY A 18 -9.269 3.107 3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.516 3.191 3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.579 3.193 2.066 1.00 0.00 H new TER 316 GLY A 18