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 15 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -139:sc= 0.00117 (180deg=-0.892) 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= -0.219 X(o=-0.22,f=-0.035) 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.611 -2.291 -1.248 1.00 0.00 N ATOM 8 CA GLU A 1 -14.095 -0.891 -1.138 1.00 0.00 C ATOM 9 C GLU A 1 -12.946 0.150 -0.927 1.00 0.00 C ATOM 10 O GLU A 1 -11.768 -0.115 -1.193 1.00 0.00 O ATOM 11 CB GLU A 1 -15.200 -0.854 -0.032 1.00 0.00 C ATOM 12 CG GLU A 1 -16.514 -1.626 -0.271 1.00 0.00 C ATOM 13 CD GLU A 1 -16.470 -3.136 -0.010 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.448 -3.978 -0.908 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.459 -3.431 1.329 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.140 -2.783 -1.996 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.598 -2.291 -1.483 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.756 -2.781 -0.342 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.532 -0.578 -2.086 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.758 -1.232 0.890 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.458 0.191 0.143 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.287 -1.191 0.363 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.822 -1.466 -1.304 1.00 0.00 H new ATOM 23 N SER A 2 -13.312 1.353 -0.443 1.00 0.00 N ATOM 24 CA SER A 2 -12.366 2.470 -0.180 1.00 0.00 C ATOM 25 C SER A 2 -11.244 2.090 0.792 1.00 0.00 C ATOM 26 O SER A 2 -10.076 2.244 0.446 1.00 0.00 O ATOM 27 CB SER A 2 -13.150 3.709 0.271 1.00 0.00 C ATOM 28 OG SER A 2 -12.353 4.885 0.197 1.00 0.00 O ATOM 0 H SER A 2 -14.280 1.585 -0.220 1.00 0.00 H new ATOM 0 HA SER A 2 -11.852 2.707 -1.111 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.035 3.828 -0.354 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.498 3.568 1.294 1.00 0.00 H new ATOM 0 HG SER A 2 -12.881 5.657 0.489 1.00 0.00 H new ATOM 34 N ALA A 3 -11.623 1.576 1.975 1.00 0.00 N ATOM 35 CA ALA A 3 -10.644 1.100 2.995 1.00 0.00 C ATOM 36 C ALA A 3 -9.988 -0.312 2.765 1.00 0.00 C ATOM 37 O ALA A 3 -9.472 -0.981 3.665 1.00 0.00 O ATOM 38 CB ALA A 3 -11.319 1.188 4.360 1.00 0.00 C ATOM 0 H ALA A 3 -12.598 1.475 2.258 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.780 1.759 2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.628 0.846 5.130 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.603 2.221 4.560 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.210 0.560 4.367 1.00 0.00 H new ATOM 44 N LYS A 4 -10.056 -0.705 1.501 1.00 0.00 N ATOM 45 CA LYS A 4 -9.507 -1.920 0.864 1.00 0.00 C ATOM 46 C LYS A 4 -8.934 -1.632 -0.590 1.00 0.00 C ATOM 47 O LYS A 4 -8.687 -2.531 -1.396 1.00 0.00 O ATOM 48 CB LYS A 4 -10.537 -3.072 0.957 1.00 0.00 C ATOM 49 CG LYS A 4 -9.966 -4.495 0.784 1.00 0.00 C ATOM 50 CD LYS A 4 -11.026 -5.594 1.019 1.00 0.00 C ATOM 51 CE LYS A 4 -10.520 -7.037 0.822 1.00 0.00 C ATOM 52 NZ LYS A 4 -10.264 -7.376 -0.591 1.00 0.00 N ATOM 0 H LYS A 4 -10.545 -0.129 0.816 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.629 -2.257 1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.033 -3.014 1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.303 -2.913 0.198 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.557 -4.599 -0.221 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.140 -4.638 1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.412 -5.495 2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.863 -5.422 0.342 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.602 -7.174 1.394 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.255 -7.732 1.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.927 -8.358 -0.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.143 -7.275 -1.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.541 -6.735 -0.976 1.00 0.00 H new ATOM 65 N HIS A 5 -8.738 -0.334 -0.872 1.00 0.00 N ATOM 66 CA HIS A 5 -8.167 0.293 -2.080 1.00 0.00 C ATOM 67 C HIS A 5 -7.055 1.255 -1.542 1.00 0.00 C ATOM 68 O HIS A 5 -5.967 1.278 -2.120 1.00 0.00 O ATOM 69 CB HIS A 5 -9.236 0.936 -2.990 1.00 0.00 C ATOM 70 CG HIS A 5 -8.649 1.416 -4.311 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.758 2.714 -4.797 1.00 0.00 N ATOM 72 CD2 HIS A 5 -7.904 0.610 -5.188 1.00 0.00 C ATOM 73 CE1 HIS A 5 -8.050 2.559 -5.963 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.506 1.344 -6.286 1.00 0.00 N ATOM 0 H HIS A 5 -9.002 0.377 -0.190 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.726 -0.431 -2.765 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.027 0.212 -3.187 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.695 1.777 -2.471 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.676 -0.433 -5.026 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.921 3.399 -6.629 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.963 1.063 -7.103 1.00 0.00 H new ATOM 82 N MET A 6 -7.330 2.079 -0.492 1.00 0.00 N ATOM 83 CA MET A 6 -6.351 2.970 0.159 1.00 0.00 C ATOM 84 C MET A 6 -5.417 2.034 0.968 1.00 0.00 C ATOM 85 O MET A 6 -4.215 2.118 0.761 1.00 0.00 O ATOM 86 CB MET A 6 -6.988 4.130 0.977 1.00 0.00 C ATOM 87 CG MET A 6 -7.962 3.813 2.124 1.00 0.00 C ATOM 88 SD MET A 6 -7.942 5.158 3.335 1.00 0.00 S ATOM 89 CE MET A 6 -9.333 4.685 4.382 1.00 0.00 C ATOM 0 H MET A 6 -8.258 2.137 -0.073 1.00 0.00 H new ATOM 0 HA MET A 6 -5.779 3.532 -0.579 1.00 0.00 H new ATOM 0 HB2 MET A 6 -6.172 4.718 1.397 1.00 0.00 H new ATOM 0 HB3 MET A 6 -7.514 4.774 0.272 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.970 3.680 1.731 1.00 0.00 H new ATOM 0 HG3 MET A 6 -7.681 2.875 2.604 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.453 5.417 5.180 1.00 0.00 H new ATOM 0 HE2 MET A 6 -10.243 4.649 3.783 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.145 3.703 4.816 1.00 0.00 H new ATOM 99 N PHE A 7 -5.943 1.138 1.829 1.00 0.00 N ATOM 100 CA PHE A 7 -5.158 0.146 2.602 1.00 0.00 C ATOM 101 C PHE A 7 -4.397 -0.848 1.675 1.00 0.00 C ATOM 102 O PHE A 7 -3.289 -1.258 2.025 1.00 0.00 O ATOM 103 CB PHE A 7 -6.122 -0.575 3.569 1.00 0.00 C ATOM 104 CG PHE A 7 -6.244 0.093 4.939 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.336 -0.221 5.953 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.235 1.052 5.172 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.415 0.420 7.185 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.314 1.691 6.403 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.405 1.376 7.413 1.00 0.00 C ATOM 0 H PHE A 7 -6.945 1.081 2.012 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.382 0.655 3.174 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.110 -0.624 3.111 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.782 -1.602 3.706 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.571 -0.963 5.780 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.941 1.297 4.392 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.709 0.177 7.966 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.080 2.432 6.578 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.468 1.872 8.370 1.00 0.00 H new ATOM 119 N ASP A 8 -4.993 -1.235 0.521 1.00 0.00 N ATOM 120 CA ASP A 8 -4.335 -2.129 -0.480 1.00 0.00 C ATOM 121 C ASP A 8 -3.085 -1.395 -1.064 1.00 0.00 C ATOM 122 O ASP A 8 -1.998 -1.975 -1.093 1.00 0.00 O ATOM 123 CB ASP A 8 -5.346 -2.487 -1.594 1.00 0.00 C ATOM 124 CG ASP A 8 -4.915 -3.634 -2.519 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.116 -4.821 -2.266 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.283 -3.179 -3.649 1.00 0.00 O ATOM 0 H ASP A 8 -5.933 -0.943 0.254 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.009 -3.056 -0.009 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.296 -2.752 -1.130 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.525 -1.599 -2.200 1.00 0.00 H new ATOM 132 N ARG A 9 -3.272 -0.121 -1.502 1.00 0.00 N ATOM 133 CA ARG A 9 -2.185 0.741 -2.028 1.00 0.00 C ATOM 134 C ARG A 9 -1.133 1.012 -0.932 1.00 0.00 C ATOM 135 O ARG A 9 0.028 0.655 -1.125 1.00 0.00 O ATOM 136 CB ARG A 9 -2.716 2.056 -2.640 1.00 0.00 C ATOM 137 CG ARG A 9 -3.343 1.894 -4.043 1.00 0.00 C ATOM 138 CD ARG A 9 -3.936 3.206 -4.594 1.00 0.00 C ATOM 139 NE ARG A 9 -4.334 3.056 -6.014 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.818 4.052 -6.782 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.017 5.296 -6.350 1.00 0.00 N ATOM 142 NH2 ARG A 9 -5.116 3.777 -8.039 1.00 0.00 N ATOM 0 H ARG A 9 -4.184 0.336 -1.499 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.704 0.198 -2.842 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.462 2.481 -1.968 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.897 2.772 -2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.584 1.527 -4.734 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.127 1.138 -3.999 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.802 3.496 -3.999 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.203 4.007 -4.501 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.235 2.134 -6.440 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.800 5.541 -5.384 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.387 6.003 -6.985 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.978 2.834 -8.401 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.484 4.508 -8.647 1.00 0.00 H new ATOM 155 N ILE A 10 -1.535 1.582 0.219 1.00 0.00 N ATOM 156 CA ILE A 10 -0.649 1.849 1.400 1.00 0.00 C ATOM 157 C ILE A 10 0.233 0.615 1.788 1.00 0.00 C ATOM 158 O ILE A 10 1.430 0.761 2.052 1.00 0.00 O ATOM 159 CB ILE A 10 -1.595 2.396 2.515 1.00 0.00 C ATOM 160 CG1 ILE A 10 -2.050 3.843 2.183 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.096 2.280 3.965 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.293 4.316 2.932 1.00 0.00 C ATOM 0 H ILE A 10 -2.498 1.880 0.371 1.00 0.00 H new ATOM 0 HA ILE A 10 0.118 2.594 1.188 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.449 1.718 2.495 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.229 4.526 2.404 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.242 3.911 1.112 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.843 2.695 4.641 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.928 1.231 4.209 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.162 2.832 4.074 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.531 5.337 2.633 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.132 3.663 2.693 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.104 4.287 4.005 1.00 0.00 H new ATOM 174 N GLY A 11 -0.397 -0.576 1.797 1.00 0.00 N ATOM 175 CA GLY A 11 0.274 -1.865 2.072 1.00 0.00 C ATOM 176 C GLY A 11 1.417 -2.294 1.110 1.00 0.00 C ATOM 177 O GLY A 11 2.185 -3.194 1.449 1.00 0.00 O ATOM 0 H GLY A 11 -1.395 -0.673 1.612 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.681 -1.824 3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.484 -2.648 2.065 1.00 0.00 H new ATOM 181 N LYS A 12 1.443 -1.712 -0.100 1.00 0.00 N ATOM 182 CA LYS A 12 2.478 -1.923 -1.142 1.00 0.00 C ATOM 183 C LYS A 12 2.850 -0.605 -1.913 1.00 0.00 C ATOM 184 O LYS A 12 3.107 -0.610 -3.120 1.00 0.00 O ATOM 185 CB LYS A 12 2.172 -3.158 -2.038 1.00 0.00 C ATOM 186 CG LYS A 12 0.876 -3.087 -2.881 1.00 0.00 C ATOM 187 CD LYS A 12 0.605 -4.360 -3.704 1.00 0.00 C ATOM 188 CE LYS A 12 -0.735 -4.292 -4.461 1.00 0.00 C ATOM 189 NZ LYS A 12 -0.982 -5.521 -5.235 1.00 0.00 N ATOM 0 H LYS A 12 0.720 -1.056 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 12 3.403 -2.186 -0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.013 -3.307 -2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.117 -4.039 -1.399 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.030 -2.907 -2.217 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.938 -2.234 -3.557 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.416 -4.508 -4.417 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.602 -5.225 -3.041 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.548 -4.139 -3.751 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.732 -3.433 -5.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.892 -5.441 -5.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.219 -5.653 -5.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.010 -6.337 -4.591 1.00 0.00 H new ATOM 202 N ASP A 13 2.928 0.516 -1.166 1.00 0.00 N ATOM 203 CA ASP A 13 3.314 1.863 -1.647 1.00 0.00 C ATOM 204 C ASP A 13 4.372 2.273 -0.641 1.00 0.00 C ATOM 205 O ASP A 13 5.508 2.478 -1.065 1.00 0.00 O ATOM 206 CB ASP A 13 2.145 2.836 -1.806 1.00 0.00 C ATOM 207 CG ASP A 13 2.448 4.078 -2.651 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.819 5.149 -2.171 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.264 3.851 -3.991 1.00 0.00 O ATOM 0 H ASP A 13 2.715 0.509 -0.169 1.00 0.00 H new ATOM 0 HA ASP A 13 3.692 1.866 -2.669 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.307 2.304 -2.257 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.822 3.158 -0.816 1.00 0.00 H new ATOM 215 N VAL A 14 4.008 2.483 0.642 1.00 0.00 N ATOM 216 CA VAL A 14 5.034 2.797 1.676 1.00 0.00 C ATOM 217 C VAL A 14 5.370 1.534 2.551 1.00 0.00 C ATOM 218 O VAL A 14 5.495 1.499 3.777 1.00 0.00 O ATOM 219 CB VAL A 14 4.792 4.113 2.424 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.759 5.279 1.424 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.535 4.076 3.310 1.00 0.00 C ATOM 0 H VAL A 14 3.048 2.445 0.985 1.00 0.00 H new ATOM 0 HA VAL A 14 5.966 3.026 1.160 1.00 0.00 H new ATOM 0 HB VAL A 14 5.624 4.264 3.112 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.587 6.213 1.959 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.712 5.333 0.897 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.955 5.119 0.705 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.417 5.035 3.814 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.659 3.881 2.691 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.637 3.286 4.054 1.00 0.00 H new ATOM 231 N TYR A 15 5.578 0.529 1.720 1.00 0.00 N ATOM 232 CA TYR A 15 5.977 -0.851 1.985 1.00 0.00 C ATOM 233 C TYR A 15 6.891 -1.166 0.766 1.00 0.00 C ATOM 234 O TYR A 15 7.966 -1.728 0.983 1.00 0.00 O ATOM 235 CB TYR A 15 4.834 -1.845 2.248 1.00 0.00 C ATOM 236 CG TYR A 15 5.329 -3.286 2.472 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.890 -3.649 3.700 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.353 -4.197 1.409 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.466 -4.906 3.865 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.931 -5.453 1.575 1.00 0.00 C ATOM 241 CZ TYR A 15 6.486 -5.809 2.803 1.00 0.00 C ATOM 242 OH TYR A 15 7.078 -7.038 2.957 1.00 0.00 O ATOM 0 H TYR A 15 5.457 0.675 0.718 1.00 0.00 H new ATOM 0 HA TYR A 15 6.492 -0.966 2.939 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.271 -1.520 3.123 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.146 -1.830 1.403 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.877 -2.951 4.524 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.922 -3.925 0.457 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.897 -5.181 4.816 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.949 -6.152 0.752 1.00 0.00 H new ATOM 0 HH TYR A 15 7.003 -7.544 2.121 1.00 0.00 H new ATOM 252 N ASP A 16 6.464 -0.895 -0.498 1.00 0.00 N ATOM 253 CA ASP A 16 7.330 -1.109 -1.675 1.00 0.00 C ATOM 254 C ASP A 16 8.404 0.011 -1.754 1.00 0.00 C ATOM 255 O ASP A 16 9.535 -0.312 -2.122 1.00 0.00 O ATOM 256 CB ASP A 16 6.503 -1.358 -2.942 1.00 0.00 C ATOM 257 CG ASP A 16 7.293 -1.913 -4.135 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.480 -3.115 -4.323 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.762 -0.919 -4.957 1.00 0.00 O ATOM 0 H ASP A 16 5.536 -0.533 -0.719 1.00 0.00 H new ATOM 0 HA ASP A 16 7.900 -2.032 -1.570 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.700 -2.055 -2.702 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.034 -0.421 -3.241 1.00 0.00 H new ATOM 265 N LYS A 17 8.093 1.291 -1.428 1.00 0.00 N ATOM 266 CA LYS A 17 9.107 2.372 -1.418 1.00 0.00 C ATOM 267 C LYS A 17 10.130 2.175 -0.236 1.00 0.00 C ATOM 268 O LYS A 17 11.245 2.695 -0.336 1.00 0.00 O ATOM 269 CB LYS A 17 8.440 3.773 -1.359 1.00 0.00 C ATOM 270 CG LYS A 17 7.691 4.194 -2.646 1.00 0.00 C ATOM 271 CD LYS A 17 6.859 5.479 -2.467 1.00 0.00 C ATOM 272 CE LYS A 17 6.081 5.863 -3.739 1.00 0.00 C ATOM 273 NZ LYS A 17 5.296 7.094 -3.539 1.00 0.00 N ATOM 0 H LYS A 17 7.155 1.597 -1.171 1.00 0.00 H new ATOM 0 HA LYS A 17 9.663 2.315 -2.354 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.738 3.790 -0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.208 4.516 -1.144 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.414 4.345 -3.447 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.033 3.383 -2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.157 5.341 -1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.520 6.300 -2.188 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.778 6.005 -4.565 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.415 5.047 -4.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.784 7.325 -4.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.614 6.949 -2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.935 7.877 -3.295 1.00 0.00 H new ATOM 286 N VAL A 18 9.774 1.436 0.856 1.00 0.00 N ATOM 287 CA VAL A 18 10.664 1.142 1.998 1.00 0.00 C ATOM 288 C VAL A 18 11.587 -0.064 1.697 1.00 0.00 C ATOM 289 O VAL A 18 12.810 0.038 1.834 1.00 0.00 O ATOM 290 CB VAL A 18 9.922 1.074 3.372 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.865 2.176 3.612 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.338 -0.280 3.819 1.00 0.00 C ATOM 0 H VAL A 18 8.846 1.027 0.959 1.00 0.00 H new ATOM 0 HA VAL A 18 11.326 2.000 2.120 1.00 0.00 H new ATOM 0 HB VAL A 18 10.787 1.254 4.010 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.411 2.037 4.593 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.343 3.154 3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.095 2.115 2.843 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.856 -0.166 4.790 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.605 -0.619 3.087 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.140 -1.014 3.897 1.00 0.00 H new ATOM 302 N LYS A 19 10.975 -1.193 1.290 1.00 0.00 N ATOM 303 CA LYS A 19 11.701 -2.431 0.898 1.00 0.00 C ATOM 304 C LYS A 19 12.659 -2.244 -0.344 1.00 0.00 C ATOM 305 O LYS A 19 13.529 -3.088 -0.574 1.00 0.00 O ATOM 306 CB LYS A 19 10.626 -3.533 0.684 1.00 0.00 C ATOM 307 CG LYS A 19 11.147 -4.984 0.601 1.00 0.00 C ATOM 308 CD LYS A 19 10.001 -6.014 0.530 1.00 0.00 C ATOM 309 CE LYS A 19 10.503 -7.467 0.467 1.00 0.00 C ATOM 310 NZ LYS A 19 9.379 -8.420 0.416 1.00 0.00 N ATOM 0 H LYS A 19 9.961 -1.279 1.221 1.00 0.00 H new ATOM 0 HA LYS A 19 12.390 -2.721 1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.906 -3.473 1.500 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.084 -3.310 -0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.783 -5.090 -0.278 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.769 -5.195 1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.358 -5.895 1.402 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.389 -5.808 -0.348 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.134 -7.598 -0.412 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.122 -7.678 1.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.749 -9.391 0.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.791 -8.310 1.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.803 -8.232 -0.429 1.00 0.00 H new