USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 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 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -133:sc= -0.0176 (180deg=-0.52) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.325 X(o=-0.32,f=-0.16) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.612 -2.095 -1.293 1.00 0.00 N ATOM 8 CA GLU A 1 -14.044 -0.675 -1.235 1.00 0.00 C ATOM 9 C GLU A 1 -12.872 0.312 -0.909 1.00 0.00 C ATOM 10 O GLU A 1 -11.695 0.006 -1.124 1.00 0.00 O ATOM 11 CB GLU A 1 -15.245 -0.596 -0.235 1.00 0.00 C ATOM 12 CG GLU A 1 -16.570 -1.282 -0.622 1.00 0.00 C ATOM 13 CD GLU A 1 -16.635 -2.797 -0.389 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.757 -3.306 0.725 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.543 -3.508 -1.558 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.002 -2.542 -2.147 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.573 -2.141 -1.322 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.958 -2.598 -0.451 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.374 -0.340 -2.218 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.916 -1.022 0.713 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.458 0.458 -0.055 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.377 -0.813 -0.059 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.762 -1.088 -1.677 1.00 0.00 H new ATOM 23 N SER A 2 -13.202 1.510 -0.391 1.00 0.00 N ATOM 24 CA SER A 2 -12.213 2.565 -0.026 1.00 0.00 C ATOM 25 C SER A 2 -11.148 2.107 0.986 1.00 0.00 C ATOM 26 O SER A 2 -9.958 2.341 0.776 1.00 0.00 O ATOM 27 CB SER A 2 -12.965 3.811 0.454 1.00 0.00 C ATOM 28 OG SER A 2 -12.121 4.958 0.463 1.00 0.00 O ATOM 0 H SER A 2 -14.168 1.784 -0.209 1.00 0.00 H new ATOM 0 HA SER A 2 -11.642 2.802 -0.924 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.821 3.993 -0.195 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.356 3.638 1.457 1.00 0.00 H new ATOM 0 HG SER A 2 -12.630 5.736 0.772 1.00 0.00 H new ATOM 34 N ALA A 3 -11.610 1.467 2.074 1.00 0.00 N ATOM 35 CA ALA A 3 -10.704 0.905 3.113 1.00 0.00 C ATOM 36 C ALA A 3 -9.994 -0.460 2.817 1.00 0.00 C ATOM 37 O ALA A 3 -9.414 -1.118 3.685 1.00 0.00 O ATOM 38 CB ALA A 3 -11.463 0.870 4.437 1.00 0.00 C ATOM 0 H ALA A 3 -12.602 1.322 2.264 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.850 1.581 3.139 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.818 0.461 5.215 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.765 1.881 4.710 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.348 0.243 4.332 1.00 0.00 H new ATOM 44 N LYS A 4 -10.082 -0.825 1.546 1.00 0.00 N ATOM 45 CA LYS A 4 -9.487 -2.001 0.883 1.00 0.00 C ATOM 46 C LYS A 4 -8.940 -1.669 -0.566 1.00 0.00 C ATOM 47 O LYS A 4 -8.713 -2.553 -1.397 1.00 0.00 O ATOM 48 CB LYS A 4 -10.467 -3.201 0.862 1.00 0.00 C ATOM 49 CG LYS A 4 -10.825 -3.837 2.225 1.00 0.00 C ATOM 50 CD LYS A 4 -11.821 -5.017 2.147 1.00 0.00 C ATOM 51 CE LYS A 4 -13.263 -4.691 1.696 1.00 0.00 C ATOM 52 NZ LYS A 4 -13.990 -3.811 2.632 1.00 0.00 N ATOM 0 H LYS A 4 -10.617 -0.263 0.884 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.624 -2.291 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.392 -2.875 0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.039 -3.977 0.228 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.908 -4.185 2.700 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.246 -3.066 2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.412 -5.760 1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.871 -5.483 3.131 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.230 -4.216 0.716 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -13.818 -5.622 1.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.948 -3.634 2.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -14.052 -4.270 3.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.482 -2.908 2.725 1.00 0.00 H new ATOM 65 N HIS A 5 -8.744 -0.369 -0.830 1.00 0.00 N ATOM 66 CA HIS A 5 -8.190 0.245 -2.054 1.00 0.00 C ATOM 67 C HIS A 5 -7.067 1.196 -1.547 1.00 0.00 C ATOM 68 O HIS A 5 -5.968 1.153 -2.102 1.00 0.00 O ATOM 69 CB HIS A 5 -9.248 0.890 -2.976 1.00 0.00 C ATOM 70 CG HIS A 5 -8.649 1.343 -4.305 1.00 0.00 C ATOM 71 ND1 HIS A 5 -9.008 2.505 -4.979 1.00 0.00 N ATOM 72 CD2 HIS A 5 -7.636 0.655 -4.994 1.00 0.00 C ATOM 73 CE1 HIS A 5 -8.144 2.404 -6.044 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.291 1.339 -6.142 1.00 0.00 N ATOM 0 H HIS A 5 -8.987 0.341 -0.139 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.778 -0.502 -2.733 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.049 0.175 -3.164 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.697 1.745 -2.470 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.191 -0.275 -4.672 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.139 3.169 -6.806 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.599 1.115 -6.857 1.00 0.00 H new ATOM 82 N MET A 6 -7.325 2.072 -0.540 1.00 0.00 N ATOM 83 CA MET A 6 -6.315 2.964 0.067 1.00 0.00 C ATOM 84 C MET A 6 -5.394 2.037 0.894 1.00 0.00 C ATOM 85 O MET A 6 -4.192 2.104 0.681 1.00 0.00 O ATOM 86 CB MET A 6 -6.912 4.139 0.888 1.00 0.00 C ATOM 87 CG MET A 6 -8.075 4.889 0.217 1.00 0.00 C ATOM 88 SD MET A 6 -7.955 6.666 0.538 1.00 0.00 S ATOM 89 CE MET A 6 -9.303 7.286 -0.487 1.00 0.00 C ATOM 0 H MET A 6 -8.252 2.176 -0.126 1.00 0.00 H new ATOM 0 HA MET A 6 -5.756 3.492 -0.706 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.257 3.752 1.847 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.116 4.853 1.100 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.061 4.706 -0.857 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.025 4.509 0.593 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.359 8.371 -0.397 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.122 7.017 -1.528 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.244 6.845 -0.157 1.00 0.00 H new ATOM 99 N PHE A 7 -5.929 1.169 1.783 1.00 0.00 N ATOM 100 CA PHE A 7 -5.141 0.189 2.569 1.00 0.00 C ATOM 101 C PHE A 7 -4.399 -0.833 1.653 1.00 0.00 C ATOM 102 O PHE A 7 -3.298 -1.258 2.006 1.00 0.00 O ATOM 103 CB PHE A 7 -6.095 -0.526 3.552 1.00 0.00 C ATOM 104 CG PHE A 7 -6.255 0.181 4.899 1.00 0.00 C ATOM 105 CD1 PHE A 7 -7.254 1.145 5.072 1.00 0.00 C ATOM 106 CD2 PHE A 7 -5.387 -0.111 5.954 1.00 0.00 C ATOM 107 CE1 PHE A 7 -7.381 1.809 6.286 1.00 0.00 C ATOM 108 CE2 PHE A 7 -5.515 0.556 7.168 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.513 1.516 7.337 1.00 0.00 C ATOM 0 H PHE A 7 -6.929 1.128 1.977 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.365 0.716 3.124 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.076 -0.620 3.085 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.727 -1.537 3.727 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.928 1.374 4.260 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.615 -0.856 5.827 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.153 2.553 6.416 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.841 0.330 7.981 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.613 2.032 8.281 1.00 0.00 H new ATOM 119 N ASP A 8 -5.004 -1.225 0.505 1.00 0.00 N ATOM 120 CA ASP A 8 -4.363 -2.148 -0.482 1.00 0.00 C ATOM 121 C ASP A 8 -3.107 -1.452 -1.097 1.00 0.00 C ATOM 122 O ASP A 8 -2.031 -2.054 -1.140 1.00 0.00 O ATOM 123 CB ASP A 8 -5.392 -2.519 -1.574 1.00 0.00 C ATOM 124 CG ASP A 8 -4.998 -3.702 -2.469 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.241 -4.875 -2.186 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.348 -3.299 -3.607 1.00 0.00 O ATOM 0 H ASP A 8 -5.938 -0.919 0.233 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.039 -3.066 0.009 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.342 -2.750 -1.092 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.558 -1.646 -2.205 1.00 0.00 H new ATOM 132 N ARG A 9 -3.279 -0.183 -1.552 1.00 0.00 N ATOM 133 CA ARG A 9 -2.188 0.654 -2.109 1.00 0.00 C ATOM 134 C ARG A 9 -1.131 0.934 -1.021 1.00 0.00 C ATOM 135 O ARG A 9 0.020 0.542 -1.199 1.00 0.00 O ATOM 136 CB ARG A 9 -2.708 1.961 -2.749 1.00 0.00 C ATOM 137 CG ARG A 9 -3.468 1.763 -4.086 1.00 0.00 C ATOM 138 CD ARG A 9 -4.058 3.045 -4.710 1.00 0.00 C ATOM 139 NE ARG A 9 -5.170 3.621 -3.913 1.00 0.00 N ATOM 140 CZ ARG A 9 -5.883 4.707 -4.266 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.680 5.398 -5.387 1.00 0.00 N ATOM 142 NH2 ARG A 9 -6.843 5.109 -3.454 1.00 0.00 N ATOM 0 H ARG A 9 -4.183 0.288 -1.542 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.719 0.093 -2.917 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.369 2.460 -2.040 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.863 2.628 -2.921 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.788 1.309 -4.807 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.279 1.053 -3.921 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.268 3.789 -4.812 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.417 2.821 -5.715 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.411 3.161 -3.035 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.948 5.112 -6.037 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.257 6.213 -5.595 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.026 4.600 -2.589 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.402 5.928 -3.692 1.00 0.00 H new ATOM 155 N ILE A 10 -1.520 1.544 0.116 1.00 0.00 N ATOM 156 CA ILE A 10 -0.626 1.823 1.287 1.00 0.00 C ATOM 157 C ILE A 10 0.241 0.585 1.702 1.00 0.00 C ATOM 158 O ILE A 10 1.438 0.721 1.967 1.00 0.00 O ATOM 159 CB ILE A 10 -1.557 2.404 2.396 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.998 3.849 2.037 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.048 2.314 3.845 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.231 4.351 2.783 1.00 0.00 C ATOM 0 H ILE A 10 -2.477 1.867 0.262 1.00 0.00 H new ATOM 0 HA ILE A 10 0.148 2.553 1.051 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.418 1.736 2.396 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.169 4.527 2.239 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.195 3.897 0.966 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.786 2.752 4.518 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.890 1.269 4.111 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.108 2.858 3.935 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.460 5.368 2.465 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.079 3.702 2.563 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.036 4.342 3.855 1.00 0.00 H new ATOM 174 N GLY A 11 -0.405 -0.598 1.732 1.00 0.00 N ATOM 175 CA GLY A 11 0.245 -1.891 2.032 1.00 0.00 C ATOM 176 C GLY A 11 1.404 -2.326 1.095 1.00 0.00 C ATOM 177 O GLY A 11 2.188 -3.196 1.474 1.00 0.00 O ATOM 0 H GLY A 11 -1.404 -0.684 1.547 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.629 -1.850 3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.519 -2.668 2.011 1.00 0.00 H new ATOM 181 N LYS A 12 1.425 -1.795 -0.142 1.00 0.00 N ATOM 182 CA LYS A 12 2.481 -2.027 -1.155 1.00 0.00 C ATOM 183 C LYS A 12 2.791 -0.721 -1.978 1.00 0.00 C ATOM 184 O LYS A 12 2.918 -0.729 -3.205 1.00 0.00 O ATOM 185 CB LYS A 12 2.189 -3.312 -1.983 1.00 0.00 C ATOM 186 CG LYS A 12 3.408 -3.878 -2.744 1.00 0.00 C ATOM 187 CD LYS A 12 3.107 -5.193 -3.488 1.00 0.00 C ATOM 188 CE LYS A 12 4.334 -5.729 -4.248 1.00 0.00 C ATOM 189 NZ LYS A 12 4.025 -6.986 -4.953 1.00 0.00 N ATOM 0 H LYS A 12 0.688 -1.174 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 12 3.426 -2.242 -0.657 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.807 -4.081 -1.312 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.398 -3.094 -2.701 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.757 -3.135 -3.461 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.222 -4.046 -2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.769 -5.943 -2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.289 -5.031 -4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.674 -4.982 -4.965 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.153 -5.895 -3.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.873 -7.320 -5.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.724 -7.705 -4.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.260 -6.821 -5.638 1.00 0.00 H new ATOM 202 N ASP A 13 2.948 0.401 -1.246 1.00 0.00 N ATOM 203 CA ASP A 13 3.299 1.746 -1.763 1.00 0.00 C ATOM 204 C ASP A 13 4.336 2.220 -0.760 1.00 0.00 C ATOM 205 O ASP A 13 5.464 2.476 -1.182 1.00 0.00 O ATOM 206 CB ASP A 13 2.108 2.683 -1.966 1.00 0.00 C ATOM 207 CG ASP A 13 2.376 3.896 -2.861 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.752 4.986 -2.430 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.153 3.622 -4.186 1.00 0.00 O ATOM 0 H ASP A 13 2.829 0.397 -0.233 1.00 0.00 H new ATOM 0 HA ASP A 13 3.686 1.725 -2.782 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.285 2.111 -2.394 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.775 3.038 -0.991 1.00 0.00 H new ATOM 215 N VAL A 14 3.950 2.440 0.516 1.00 0.00 N ATOM 216 CA VAL A 14 4.949 2.815 1.558 1.00 0.00 C ATOM 217 C VAL A 14 5.298 1.587 2.479 1.00 0.00 C ATOM 218 O VAL A 14 5.411 1.595 3.707 1.00 0.00 O ATOM 219 CB VAL A 14 4.655 4.146 2.260 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.599 5.278 1.223 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.386 4.100 3.129 1.00 0.00 C ATOM 0 H VAL A 14 2.988 2.369 0.849 1.00 0.00 H new ATOM 0 HA VAL A 14 5.885 3.054 1.054 1.00 0.00 H new ATOM 0 HB VAL A 14 5.472 4.343 2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.390 6.222 1.726 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.557 5.346 0.707 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.811 5.070 0.499 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.232 5.071 3.599 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.526 3.858 2.504 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.500 3.338 3.900 1.00 0.00 H new ATOM 231 N TYR A 15 5.529 0.557 1.684 1.00 0.00 N ATOM 232 CA TYR A 15 5.948 -0.809 1.992 1.00 0.00 C ATOM 233 C TYR A 15 6.878 -1.140 0.789 1.00 0.00 C ATOM 234 O TYR A 15 7.958 -1.683 1.029 1.00 0.00 O ATOM 235 CB TYR A 15 4.810 -1.808 2.262 1.00 0.00 C ATOM 236 CG TYR A 15 5.313 -3.240 2.515 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.871 -3.578 3.752 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.349 -4.170 1.468 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.455 -4.827 3.942 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.937 -5.417 1.659 1.00 0.00 C ATOM 241 CZ TYR A 15 6.489 -5.748 2.896 1.00 0.00 C ATOM 242 OH TYR A 15 7.091 -6.968 3.073 1.00 0.00 O ATOM 0 H TYR A 15 5.413 0.669 0.677 1.00 0.00 H new ATOM 0 HA TYR A 15 6.457 -0.895 2.952 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.237 -1.472 3.126 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.129 -1.813 1.411 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.849 -2.866 4.564 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.919 -3.919 0.510 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.882 -5.083 4.900 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.966 -6.129 0.848 1.00 0.00 H new ATOM 0 HH TYR A 15 7.025 -7.489 2.245 1.00 0.00 H new ATOM 252 N ASP A 16 6.460 -0.903 -0.485 1.00 0.00 N ATOM 253 CA ASP A 16 7.341 -1.133 -1.648 1.00 0.00 C ATOM 254 C ASP A 16 8.406 -0.005 -1.735 1.00 0.00 C ATOM 255 O ASP A 16 9.544 -0.326 -2.083 1.00 0.00 O ATOM 256 CB ASP A 16 6.536 -1.414 -2.923 1.00 0.00 C ATOM 257 CG ASP A 16 7.332 -2.031 -4.079 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.456 -3.244 -4.243 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.882 -1.078 -4.899 1.00 0.00 O ATOM 0 H ASP A 16 5.530 -0.558 -0.723 1.00 0.00 H new ATOM 0 HA ASP A 16 7.914 -2.051 -1.517 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.713 -2.083 -2.673 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.094 -0.479 -3.267 1.00 0.00 H new ATOM 265 N LYS A 17 8.081 1.279 -1.436 1.00 0.00 N ATOM 266 CA LYS A 17 9.088 2.365 -1.434 1.00 0.00 C ATOM 267 C LYS A 17 10.108 2.183 -0.244 1.00 0.00 C ATOM 268 O LYS A 17 11.237 2.667 -0.359 1.00 0.00 O ATOM 269 CB LYS A 17 8.370 3.744 -1.424 1.00 0.00 C ATOM 270 CG LYS A 17 9.252 5.005 -1.588 1.00 0.00 C ATOM 271 CD LYS A 17 9.968 5.126 -2.950 1.00 0.00 C ATOM 272 CE LYS A 17 10.777 6.429 -3.080 1.00 0.00 C ATOM 273 NZ LYS A 17 11.449 6.520 -4.388 1.00 0.00 N ATOM 0 H LYS A 17 7.138 1.583 -1.196 1.00 0.00 H new ATOM 0 HA LYS A 17 9.683 2.319 -2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.629 3.744 -2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.825 3.834 -0.484 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.629 5.887 -1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.003 5.010 -0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.635 4.274 -3.083 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.229 5.080 -3.750 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.114 7.284 -2.950 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.520 6.478 -2.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.985 7.410 -4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.100 5.717 -4.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.737 6.498 -5.146 1.00 0.00 H new ATOM 286 N VAL A 18 9.730 1.488 0.870 1.00 0.00 N ATOM 287 CA VAL A 18 10.613 1.213 2.022 1.00 0.00 C ATOM 288 C VAL A 18 11.550 0.010 1.748 1.00 0.00 C ATOM 289 O VAL A 18 12.770 0.127 1.899 1.00 0.00 O ATOM 290 CB VAL A 18 9.862 1.160 3.391 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.797 2.258 3.608 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.287 -0.191 3.856 1.00 0.00 C ATOM 0 H VAL A 18 8.792 1.104 0.984 1.00 0.00 H new ATOM 0 HA VAL A 18 11.268 2.077 2.133 1.00 0.00 H new ATOM 0 HB VAL A 18 10.722 1.356 4.032 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.337 2.130 4.588 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.269 3.239 3.555 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.032 2.181 2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.797 -0.065 4.821 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.562 -0.549 3.125 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.095 -0.917 3.951 1.00 0.00 H new ATOM 302 N LYS A 19 10.954 -1.129 1.349 1.00 0.00 N ATOM 303 CA LYS A 19 11.698 -2.364 0.983 1.00 0.00 C ATOM 304 C LYS A 19 12.673 -2.181 -0.246 1.00 0.00 C ATOM 305 O LYS A 19 13.561 -3.013 -0.449 1.00 0.00 O ATOM 306 CB LYS A 19 10.641 -3.484 0.766 1.00 0.00 C ATOM 307 CG LYS A 19 11.190 -4.927 0.707 1.00 0.00 C ATOM 308 CD LYS A 19 10.066 -5.985 0.614 1.00 0.00 C ATOM 309 CE LYS A 19 10.549 -7.449 0.603 1.00 0.00 C ATOM 310 NZ LYS A 19 11.234 -7.830 -0.647 1.00 0.00 N ATOM 0 H LYS A 19 9.942 -1.226 1.269 1.00 0.00 H new ATOM 0 HA LYS A 19 12.376 -2.636 1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.909 -3.427 1.572 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.109 -3.280 -0.163 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.850 -5.026 -0.155 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.793 -5.119 1.594 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.388 -5.848 1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.489 -5.802 -0.292 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.226 -7.607 1.442 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.694 -8.107 0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.533 -8.824 -0.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.584 -7.710 -1.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.069 -7.225 -0.784 1.00 0.00 H new