USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 170 hydrogens (5 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 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.265 X(o=-0.26,f=-0.054) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) 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 ----------------------------------------------------------------- HETATM 1 C ACE A 1B -13.322 -3.083 -1.477 1.00 0.00 C HETATM 2 O ACE A 1B -13.319 -4.260 -1.116 1.00 0.00 O HETATM 3 CH3 ACE A 1B -12.668 -2.728 -2.816 1.00 0.00 C HETATM 0 H1 ACE A 1B -13.410 -2.278 -3.476 1.00 0.00 H new HETATM 0 H2 ACE A 1B -11.856 -2.021 -2.648 1.00 0.00 H new HETATM 0 H3 ACE A 1B -12.272 -3.632 -3.278 1.00 0.00 H new ATOM 7 N GLU A 1 -13.902 -2.184 -0.661 1.00 0.00 N ATOM 8 CA GLU A 1 -14.195 -0.768 -1.021 1.00 0.00 C ATOM 9 C GLU A 1 -12.960 0.180 -0.807 1.00 0.00 C ATOM 10 O GLU A 1 -11.798 -0.213 -0.975 1.00 0.00 O ATOM 11 CB GLU A 1 -15.488 -0.395 -0.207 1.00 0.00 C ATOM 12 CG GLU A 1 -16.836 -0.998 -0.667 1.00 0.00 C ATOM 13 CD GLU A 1 -17.092 -2.459 -0.282 1.00 0.00 C ATOM 14 OE1 GLU A 1 -17.006 -3.395 -1.077 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.425 -2.597 1.042 1.00 0.00 O ATOM 0 H GLU A 1 -14.190 -2.418 0.289 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.386 -0.637 -2.086 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.327 -0.691 0.830 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.587 0.690 -0.217 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.641 -0.389 -0.256 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.896 -0.914 -1.752 1.00 0.00 H new ATOM 23 N SER A 2 -13.228 1.452 -0.447 1.00 0.00 N ATOM 24 CA SER A 2 -12.205 2.496 -0.150 1.00 0.00 C ATOM 25 C SER A 2 -11.133 2.066 0.875 1.00 0.00 C ATOM 26 O SER A 2 -9.948 2.327 0.673 1.00 0.00 O ATOM 27 CB SER A 2 -12.926 3.772 0.299 1.00 0.00 C ATOM 28 OG SER A 2 -12.070 4.907 0.232 1.00 0.00 O ATOM 0 H SER A 2 -14.183 1.798 -0.350 1.00 0.00 H new ATOM 0 HA SER A 2 -11.645 2.673 -1.068 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.801 3.937 -0.330 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.287 3.647 1.320 1.00 0.00 H new ATOM 0 HG SER A 2 -12.560 5.704 0.523 1.00 0.00 H new ATOM 34 N ALA A 3 -11.586 1.424 1.968 1.00 0.00 N ATOM 35 CA ALA A 3 -10.677 0.884 3.020 1.00 0.00 C ATOM 36 C ALA A 3 -9.927 -0.466 2.733 1.00 0.00 C ATOM 37 O ALA A 3 -9.345 -1.114 3.606 1.00 0.00 O ATOM 38 CB ALA A 3 -11.450 0.829 4.335 1.00 0.00 C ATOM 0 H ALA A 3 -12.576 1.262 2.154 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.841 1.583 3.055 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.804 0.436 5.121 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.781 1.832 4.605 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.318 0.179 4.220 1.00 0.00 H new ATOM 44 N LYS A 4 -9.988 -0.826 1.460 1.00 0.00 N ATOM 45 CA LYS A 4 -9.362 -1.978 0.782 1.00 0.00 C ATOM 46 C LYS A 4 -8.862 -1.605 -0.681 1.00 0.00 C ATOM 47 O LYS A 4 -8.653 -2.460 -1.545 1.00 0.00 O ATOM 48 CB LYS A 4 -10.271 -3.231 0.782 1.00 0.00 C ATOM 49 CG LYS A 4 -10.530 -3.903 2.147 1.00 0.00 C ATOM 50 CD LYS A 4 -11.418 -5.157 2.032 1.00 0.00 C ATOM 51 CE LYS A 4 -11.671 -5.830 3.393 1.00 0.00 C ATOM 52 NZ LYS A 4 -12.523 -7.025 3.254 1.00 0.00 N ATOM 0 H LYS A 4 -10.530 -0.269 0.799 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.479 -2.238 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.233 -2.953 0.352 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.828 -3.972 0.117 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.577 -4.178 2.599 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.005 -3.186 2.816 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.373 -4.882 1.584 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.945 -5.872 1.359 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.719 -6.111 3.844 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.147 -5.119 4.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.674 -7.454 4.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.440 -6.752 2.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.057 -7.713 2.628 1.00 0.00 H new ATOM 65 N HIS A 5 -8.687 -0.295 -0.907 1.00 0.00 N ATOM 66 CA HIS A 5 -8.179 0.379 -2.121 1.00 0.00 C ATOM 67 C HIS A 5 -7.045 1.318 -1.619 1.00 0.00 C ATOM 68 O HIS A 5 -5.959 1.302 -2.201 1.00 0.00 O ATOM 69 CB HIS A 5 -9.242 1.133 -2.958 1.00 0.00 C ATOM 70 CG HIS A 5 -10.127 0.271 -3.850 1.00 0.00 C ATOM 71 ND1 HIS A 5 -11.436 0.615 -4.178 1.00 0.00 N ATOM 72 CD2 HIS A 5 -9.695 -0.826 -4.619 1.00 0.00 C ATOM 73 CE1 HIS A 5 -11.679 -0.345 -5.129 1.00 0.00 C ATOM 74 NE2 HIS A 5 -10.707 -1.252 -5.456 1.00 0.00 N ATOM 0 H HIS A 5 -8.917 0.385 -0.182 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.825 -0.368 -2.831 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.883 1.692 -2.276 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.730 1.863 -3.585 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.712 -1.271 -4.562 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.640 -0.385 -5.621 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.725 -2.021 -6.126 1.00 0.00 H new ATOM 82 N MET A 6 -7.290 2.163 -0.583 1.00 0.00 N ATOM 83 CA MET A 6 -6.283 3.050 0.034 1.00 0.00 C ATOM 84 C MET A 6 -5.357 2.113 0.842 1.00 0.00 C ATOM 85 O MET A 6 -4.156 2.183 0.623 1.00 0.00 O ATOM 86 CB MET A 6 -6.891 4.204 0.876 1.00 0.00 C ATOM 87 CG MET A 6 -8.046 4.967 0.204 1.00 0.00 C ATOM 88 SD MET A 6 -7.950 6.732 0.596 1.00 0.00 S ATOM 89 CE MET A 6 -9.329 7.370 -0.376 1.00 0.00 C ATOM 0 H MET A 6 -8.210 2.244 -0.150 1.00 0.00 H new ATOM 0 HA MET A 6 -5.725 3.595 -0.727 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.249 3.794 1.820 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.099 4.913 1.116 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.004 4.825 -0.876 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.001 4.565 0.542 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.402 8.449 -0.240 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.165 7.148 -1.430 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.255 6.899 -0.046 1.00 0.00 H new ATOM 99 N PHE A 7 -5.888 1.237 1.724 1.00 0.00 N ATOM 100 CA PHE A 7 -5.098 0.245 2.492 1.00 0.00 C ATOM 101 C PHE A 7 -4.366 -0.763 1.554 1.00 0.00 C ATOM 102 O PHE A 7 -3.268 -1.203 1.900 1.00 0.00 O ATOM 103 CB PHE A 7 -6.046 -0.477 3.474 1.00 0.00 C ATOM 104 CG PHE A 7 -6.228 0.239 4.814 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.364 -0.031 5.878 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.239 1.192 4.971 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.509 0.646 7.084 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.385 1.866 6.176 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.520 1.595 7.236 1.00 0.00 C ATOM 0 H PHE A 7 -6.887 1.197 1.926 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.316 0.759 3.051 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.021 -0.592 3.001 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.662 -1.480 3.660 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.582 -0.767 5.764 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.909 1.405 4.151 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.838 0.437 7.904 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.168 2.600 6.293 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.633 2.119 8.173 1.00 0.00 H new ATOM 119 N ASP A 8 -4.972 -1.129 0.395 1.00 0.00 N ATOM 120 CA ASP A 8 -4.330 -2.036 -0.606 1.00 0.00 C ATOM 121 C ASP A 8 -3.073 -1.323 -1.199 1.00 0.00 C ATOM 122 O ASP A 8 -1.991 -1.913 -1.222 1.00 0.00 O ATOM 123 CB ASP A 8 -5.344 -2.394 -1.717 1.00 0.00 C ATOM 124 CG ASP A 8 -4.919 -3.539 -2.647 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.117 -4.727 -2.394 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.296 -3.083 -3.781 1.00 0.00 O ATOM 0 H ASP A 8 -5.904 -0.813 0.126 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.017 -2.964 -0.127 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.292 -2.660 -1.249 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.525 -1.505 -2.321 1.00 0.00 H new ATOM 132 N ARG A 9 -3.251 -0.054 -1.650 1.00 0.00 N ATOM 133 CA ARG A 9 -2.158 0.797 -2.188 1.00 0.00 C ATOM 134 C ARG A 9 -1.094 1.055 -1.102 1.00 0.00 C ATOM 135 O ARG A 9 0.060 0.680 -1.301 1.00 0.00 O ATOM 136 CB ARG A 9 -2.683 2.122 -2.784 1.00 0.00 C ATOM 137 CG ARG A 9 -3.416 1.971 -4.136 1.00 0.00 C ATOM 138 CD ARG A 9 -4.082 3.279 -4.606 1.00 0.00 C ATOM 139 NE ARG A 9 -4.774 3.088 -5.903 1.00 0.00 N ATOM 140 CZ ARG A 9 -5.455 4.049 -6.556 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.590 5.298 -6.112 1.00 0.00 N ATOM 142 NH2 ARG A 9 -6.023 3.736 -7.706 1.00 0.00 N ATOM 0 H ARG A 9 -4.160 0.409 -1.650 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.693 0.251 -3.009 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.361 2.584 -2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.843 2.805 -2.915 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.706 1.638 -4.893 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.175 1.194 -4.047 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.796 3.617 -3.855 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.328 4.060 -4.704 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.731 2.163 -6.331 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.163 5.574 -5.227 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.120 5.978 -6.657 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.939 2.789 -8.075 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.546 4.441 -8.225 1.00 0.00 H new ATOM 155 N ILE A 10 -1.482 1.631 0.051 1.00 0.00 N ATOM 156 CA ILE A 10 -0.584 1.888 1.224 1.00 0.00 C ATOM 157 C ILE A 10 0.283 0.641 1.609 1.00 0.00 C ATOM 158 O ILE A 10 1.483 0.769 1.865 1.00 0.00 O ATOM 159 CB ILE A 10 -1.511 2.453 2.345 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.951 3.904 2.009 1.00 0.00 C ATOM 161 CG2 ILE A 10 -0.997 2.339 3.790 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.181 4.397 2.766 1.00 0.00 C ATOM 0 H ILE A 10 -2.441 1.941 0.210 1.00 0.00 H new ATOM 0 HA ILE A 10 0.191 2.622 1.004 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.374 1.787 2.338 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.120 4.577 2.219 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.151 3.968 0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.732 2.767 4.472 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.839 1.289 4.038 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.055 2.880 3.885 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.409 5.419 2.463 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.031 3.753 2.539 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.983 4.372 3.838 1.00 0.00 H new ATOM 174 N GLY A 11 -0.365 -0.540 1.624 1.00 0.00 N ATOM 175 CA GLY A 11 0.287 -1.839 1.894 1.00 0.00 C ATOM 176 C GLY A 11 1.418 -2.282 0.924 1.00 0.00 C ATOM 177 O GLY A 11 2.177 -3.193 1.255 1.00 0.00 O ATOM 0 H GLY A 11 -1.366 -0.621 1.447 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.700 -1.806 2.902 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.483 -2.611 1.890 1.00 0.00 H new ATOM 181 N LYS A 12 1.445 -1.697 -0.286 1.00 0.00 N ATOM 182 CA LYS A 12 2.470 -1.919 -1.335 1.00 0.00 C ATOM 183 C LYS A 12 2.838 -0.606 -2.117 1.00 0.00 C ATOM 184 O LYS A 12 3.047 -0.608 -3.334 1.00 0.00 O ATOM 185 CB LYS A 12 2.153 -3.159 -2.221 1.00 0.00 C ATOM 186 CG LYS A 12 0.843 -3.094 -3.043 1.00 0.00 C ATOM 187 CD LYS A 12 0.567 -4.368 -3.863 1.00 0.00 C ATOM 188 CE LYS A 12 -0.784 -4.307 -4.600 1.00 0.00 C ATOM 189 NZ LYS A 12 -1.035 -5.537 -5.372 1.00 0.00 N ATOM 0 H LYS A 12 0.729 -1.031 -0.577 1.00 0.00 H new ATOM 0 HA LYS A 12 3.399 -2.184 -0.830 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.983 -3.309 -2.911 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.111 -4.038 -1.578 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.007 -2.919 -2.366 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.890 -2.240 -3.719 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.368 -4.511 -4.588 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.578 -5.233 -3.201 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.587 -4.159 -3.878 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.796 -3.447 -5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.953 -5.462 -5.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.281 -5.664 -6.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.048 -6.354 -4.729 1.00 0.00 H new ATOM 202 N ASP A 13 2.966 0.508 -1.368 1.00 0.00 N ATOM 203 CA ASP A 13 3.358 1.853 -1.852 1.00 0.00 C ATOM 204 C ASP A 13 4.416 2.269 -0.846 1.00 0.00 C ATOM 205 O ASP A 13 5.549 2.506 -1.268 1.00 0.00 O ATOM 206 CB ASP A 13 2.188 2.823 -2.020 1.00 0.00 C ATOM 207 CG ASP A 13 2.478 4.049 -2.890 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.888 5.118 -2.438 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.231 3.812 -4.218 1.00 0.00 O ATOM 0 H ASP A 13 2.792 0.497 -0.363 1.00 0.00 H new ATOM 0 HA ASP A 13 3.744 1.852 -2.871 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.347 2.281 -2.452 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.874 3.164 -1.033 1.00 0.00 H new ATOM 215 N VAL A 14 4.043 2.460 0.438 1.00 0.00 N ATOM 216 CA VAL A 14 5.054 2.778 1.485 1.00 0.00 C ATOM 217 C VAL A 14 5.350 1.509 2.369 1.00 0.00 C ATOM 218 O VAL A 14 5.391 1.457 3.600 1.00 0.00 O ATOM 219 CB VAL A 14 4.809 4.101 2.219 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.795 5.260 1.211 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.539 4.079 3.087 1.00 0.00 C ATOM 0 H VAL A 14 3.081 2.403 0.774 1.00 0.00 H new ATOM 0 HA VAL A 14 6.000 3.005 0.994 1.00 0.00 H new ATOM 0 HB VAL A 14 5.633 4.251 2.916 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.620 6.198 1.738 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.755 5.306 0.696 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.000 5.099 0.483 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.419 5.043 3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.671 3.884 2.457 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.626 3.294 3.839 1.00 0.00 H new ATOM 231 N TYR A 15 5.600 0.512 1.541 1.00 0.00 N ATOM 232 CA TYR A 15 5.988 -0.875 1.800 1.00 0.00 C ATOM 233 C TYR A 15 6.883 -1.177 0.555 1.00 0.00 C ATOM 234 O TYR A 15 7.947 -1.762 0.751 1.00 0.00 O ATOM 235 CB TYR A 15 4.834 -1.861 2.047 1.00 0.00 C ATOM 236 CG TYR A 15 5.315 -3.312 2.234 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.883 -3.708 3.449 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.330 -4.196 1.148 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.457 -4.970 3.578 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.908 -5.456 1.279 1.00 0.00 C ATOM 241 CZ TYR A 15 6.471 -5.845 2.493 1.00 0.00 C ATOM 242 OH TYR A 15 7.068 -7.075 2.610 1.00 0.00 O ATOM 0 H TYR A 15 5.528 0.671 0.536 1.00 0.00 H new ATOM 0 HA TYR A 15 6.506 -1.008 2.750 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.281 -1.550 2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.141 -1.819 1.207 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.876 -3.032 4.291 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.892 -3.900 0.206 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.892 -5.271 4.520 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.920 -6.133 0.438 1.00 0.00 H new ATOM 0 HH TYR A 15 6.988 -7.560 1.762 1.00 0.00 H new ATOM 252 N ASP A 16 6.450 -0.875 -0.708 1.00 0.00 N ATOM 253 CA ASP A 16 7.292 -1.072 -1.912 1.00 0.00 C ATOM 254 C ASP A 16 8.439 -0.014 -1.891 1.00 0.00 C ATOM 255 O ASP A 16 9.585 -0.390 -2.153 1.00 0.00 O ATOM 256 CB ASP A 16 6.445 -1.145 -3.190 1.00 0.00 C ATOM 257 CG ASP A 16 7.203 -1.578 -4.452 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.353 -2.754 -4.781 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.691 -0.508 -5.158 1.00 0.00 O ATOM 0 H ASP A 16 5.525 -0.496 -0.909 1.00 0.00 H new ATOM 0 HA ASP A 16 7.783 -2.045 -1.903 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.623 -1.841 -3.023 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.002 -0.165 -3.370 1.00 0.00 H new ATOM 265 N LYS A 17 8.149 1.283 -1.600 1.00 0.00 N ATOM 266 CA LYS A 17 9.199 2.327 -1.481 1.00 0.00 C ATOM 267 C LYS A 17 10.072 2.106 -0.170 1.00 0.00 C ATOM 268 O LYS A 17 11.187 2.626 -0.082 1.00 0.00 O ATOM 269 CB LYS A 17 8.519 3.722 -1.526 1.00 0.00 C ATOM 270 CG LYS A 17 9.481 4.919 -1.697 1.00 0.00 C ATOM 271 CD LYS A 17 8.743 6.273 -1.790 1.00 0.00 C ATOM 272 CE LYS A 17 9.661 7.505 -1.922 1.00 0.00 C ATOM 273 NZ LYS A 17 10.334 7.595 -3.233 1.00 0.00 N ATOM 0 H LYS A 17 7.202 1.627 -1.445 1.00 0.00 H new ATOM 0 HA LYS A 17 9.895 2.261 -2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.802 3.733 -2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.951 3.861 -0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.174 4.945 -0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.078 4.773 -2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.071 6.246 -2.647 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.123 6.394 -0.902 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.071 8.408 -1.762 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.415 7.473 -1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.935 8.443 -3.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.922 6.750 -3.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.620 7.655 -3.986 1.00 0.00 H new ATOM 286 N VAL A 18 9.554 1.328 0.821 1.00 0.00 N ATOM 287 CA VAL A 18 10.234 0.966 2.092 1.00 0.00 C ATOM 288 C VAL A 18 11.231 -0.201 1.863 1.00 0.00 C ATOM 289 O VAL A 18 12.407 -0.066 2.217 1.00 0.00 O ATOM 290 CB VAL A 18 9.216 0.807 3.273 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.726 0.086 4.525 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.557 2.138 3.684 1.00 0.00 C ATOM 0 H VAL A 18 8.620 0.923 0.752 1.00 0.00 H new ATOM 0 HA VAL A 18 10.862 1.791 2.429 1.00 0.00 H new ATOM 0 HB VAL A 18 8.473 0.144 2.830 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.930 0.040 5.268 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.035 -0.925 4.262 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.576 0.630 4.937 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.863 1.962 4.506 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.326 2.842 4.003 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.015 2.553 2.834 1.00 0.00 H new ATOM 302 N LYS A 19 10.768 -1.329 1.294 1.00 0.00 N ATOM 303 CA LYS A 19 11.627 -2.495 0.964 1.00 0.00 C ATOM 304 C LYS A 19 12.737 -2.193 -0.118 1.00 0.00 C ATOM 305 O LYS A 19 13.669 -2.987 -0.269 1.00 0.00 O ATOM 306 CB LYS A 19 10.668 -3.640 0.530 1.00 0.00 C ATOM 307 CG LYS A 19 11.277 -5.059 0.513 1.00 0.00 C ATOM 308 CD LYS A 19 10.232 -6.147 0.177 1.00 0.00 C ATOM 309 CE LYS A 19 10.779 -7.588 0.151 1.00 0.00 C ATOM 310 NZ LYS A 19 11.113 -8.109 1.491 1.00 0.00 N ATOM 0 H LYS A 19 9.787 -1.464 1.047 1.00 0.00 H new ATOM 0 HA LYS A 19 12.209 -2.779 1.841 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.809 -3.642 1.201 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.292 -3.415 -0.468 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.084 -5.096 -0.219 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.719 -5.273 1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.426 -6.093 0.908 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.795 -5.922 -0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.040 -8.242 -0.312 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.670 -7.620 -0.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.475 -9.080 1.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.840 -7.506 1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.260 -8.108 2.086 1.00 0.00 H new ATOM 323 N GLU A 20 12.636 -1.052 -0.844 1.00 0.00 N ATOM 324 CA GLU A 20 13.604 -0.597 -1.856 1.00 0.00 C ATOM 325 C GLU A 20 14.742 0.235 -1.224 1.00 0.00 C ATOM 326 O GLU A 20 15.907 -0.165 -1.228 1.00 0.00 O ATOM 327 CB GLU A 20 12.816 0.078 -2.997 1.00 0.00 C ATOM 328 CG GLU A 20 13.637 0.469 -4.242 1.00 0.00 C ATOM 329 CD GLU A 20 12.776 1.093 -5.342 1.00 0.00 C ATOM 330 OE1 GLU A 20 12.283 0.445 -6.266 1.00 0.00 O ATOM 331 OE2 GLU A 20 12.620 2.446 -5.177 1.00 0.00 O ATOM 0 H GLU A 20 11.853 -0.408 -0.733 1.00 0.00 H new ATOM 0 HA GLU A 20 14.144 -1.432 -2.302 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.017 -0.595 -3.309 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.340 0.976 -2.603 1.00 0.00 H new ATOM 0 HG2 GLU A 20 14.416 1.174 -3.952 1.00 0.00 H new ATOM 0 HG3 GLU A 20 14.137 -0.416 -4.635 1.00 0.00 H new HETATM 339 N NH2 A 21 14.419 1.338 -0.579 1.00 0.00 N TER 342 NH2 A 21