USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 hydrogens (6 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 4 HCS H2 : A 4 HCS N : A 3 ILE C :(H bumps) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.106 X(o=-0.11,f=-0.47) USER MOD Single : A 7 HIS : no HD1:sc= -0.0496 X(o=-0.05,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.303 -0.862 -8.032 1.00 0.00 N ATOM 2 CA PRO A 1 -0.165 -1.581 -7.420 1.00 0.00 C ATOM 3 C PRO A 1 -0.652 -2.848 -6.729 1.00 0.00 C ATOM 4 O PRO A 1 -1.852 -3.099 -6.672 1.00 0.00 O ATOM 5 CB PRO A 1 0.514 -0.657 -6.418 1.00 0.00 C ATOM 6 CG PRO A 1 -0.237 0.625 -6.551 1.00 0.00 C ATOM 7 CD PRO A 1 -1.587 0.268 -7.131 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.116 -1.472 -8.124 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.069 -0.534 -8.969 1.00 0.00 H new ATOM 0 HA PRO A 1 0.547 -1.870 -8.193 1.00 0.00 H new ATOM 0 HB2 PRO A 1 0.454 -1.053 -5.404 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.572 -0.527 -6.647 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -0.347 1.114 -5.583 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.294 1.321 -7.201 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -2.295 -0.012 -6.351 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -2.024 1.108 -7.671 1.00 0.00 H new ATOM 17 N SER A 2 0.277 -3.645 -6.220 1.00 0.00 N ATOM 18 CA SER A 2 -0.065 -4.869 -5.511 1.00 0.00 C ATOM 19 C SER A 2 -0.510 -4.566 -4.078 1.00 0.00 C ATOM 20 O SER A 2 0.311 -4.237 -3.214 1.00 0.00 O ATOM 21 CB SER A 2 1.136 -5.815 -5.502 1.00 0.00 C ATOM 22 OG SER A 2 1.652 -5.988 -6.812 1.00 0.00 O ATOM 0 H SER A 2 1.279 -3.464 -6.286 1.00 0.00 H new ATOM 0 HA SER A 2 -0.896 -5.348 -6.029 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.913 -5.417 -4.850 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.841 -6.781 -5.092 1.00 0.00 H new ATOM 0 HG SER A 2 2.421 -6.595 -6.783 1.00 0.00 H new ATOM 28 N ILE A 3 -1.811 -4.659 -3.839 1.00 0.00 N ATOM 29 CA ILE A 3 -2.367 -4.455 -2.511 1.00 0.00 C ATOM 30 C ILE A 3 -2.223 -5.727 -1.689 1.00 0.00 C ATOM 31 O ILE A 3 -2.939 -6.704 -1.900 1.00 0.00 O ATOM 32 CB ILE A 3 -3.853 -4.057 -2.574 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.037 -2.862 -3.510 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.377 -3.726 -1.181 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.486 -2.509 -3.762 1.00 0.00 C ATOM 0 H ILE A 3 -2.505 -4.876 -4.555 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.814 -3.641 -2.042 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.424 -4.900 -2.964 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.529 -1.996 -3.085 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.553 -3.079 -4.462 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.429 -3.447 -1.245 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.271 -4.598 -0.536 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.806 -2.896 -0.765 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.540 -1.653 -4.434 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.994 -3.360 -4.216 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.969 -2.260 -2.817 1.00 0.00 H new HETATM 47 N HCS A 4 -1.273 -5.715 -0.774 1.00 0.00 N HETATM 48 CA HCS A 4 -1.004 -6.881 0.057 1.00 0.00 C HETATM 49 CB HCS A 4 0.443 -6.853 0.551 1.00 0.00 C HETATM 50 CG HCS A 4 1.452 -6.772 -0.578 1.00 0.00 C HETATM 51 SD HCS A 4 3.189 -6.799 -0.049 1.00 0.00 S HETATM 52 C HCS A 4 -1.975 -6.929 1.229 1.00 0.00 C HETATM 53 O HCS A 4 -2.596 -7.955 1.491 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.281 -7.605 -1.260 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.273 -5.857 -1.142 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.146 -7.782 -0.541 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.578 -5.999 1.214 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.637 -7.749 1.141 1.00 0.00 H new HETATM 0 H HCS A 4 -0.537 -5.030 -0.946 1.00 0.00 H new ATOM 60 N HIS A 5 -2.090 -5.799 1.917 1.00 0.00 N ATOM 61 CA HIS A 5 -3.027 -5.620 3.029 1.00 0.00 C ATOM 62 C HIS A 5 -2.866 -4.204 3.549 1.00 0.00 C ATOM 63 O HIS A 5 -2.878 -3.940 4.751 1.00 0.00 O ATOM 64 CB HIS A 5 -2.795 -6.655 4.146 1.00 0.00 C ATOM 65 CG HIS A 5 -1.488 -6.539 4.866 1.00 0.00 C ATOM 66 ND1 HIS A 5 -1.366 -5.995 6.126 1.00 0.00 N ATOM 67 CD2 HIS A 5 -0.251 -6.932 4.505 1.00 0.00 C ATOM 68 CE1 HIS A 5 -0.108 -6.058 6.509 1.00 0.00 C ATOM 69 NE2 HIS A 5 0.591 -6.624 5.544 1.00 0.00 N ATOM 0 H HIS A 5 -1.530 -4.969 1.719 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.047 -5.778 2.678 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.601 -6.566 4.874 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.865 -7.653 3.714 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.026 -7.401 3.573 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.284 -5.707 7.452 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.595 -6.804 5.566 1.00 0.00 H new ATOM 78 N VAL A 6 -2.729 -3.291 2.605 1.00 0.00 N ATOM 79 CA VAL A 6 -2.349 -1.921 2.905 1.00 0.00 C ATOM 80 C VAL A 6 -3.574 -1.039 3.119 1.00 0.00 C ATOM 81 O VAL A 6 -4.703 -1.447 2.849 1.00 0.00 O ATOM 82 CB VAL A 6 -1.492 -1.311 1.779 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.304 -0.568 2.367 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.029 -2.375 0.797 1.00 0.00 C ATOM 0 H VAL A 6 -2.877 -3.476 1.613 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.763 -1.957 3.823 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.111 -0.603 1.228 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.294 -0.142 1.561 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.660 0.231 3.017 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.308 -1.260 2.945 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.427 -1.912 0.015 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.431 -3.119 1.322 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.897 -2.858 0.348 1.00 0.00 H new ATOM 94 N HIS A 7 -3.329 0.173 3.600 1.00 0.00 N ATOM 95 CA HIS A 7 -4.386 1.147 3.850 1.00 0.00 C ATOM 96 C HIS A 7 -5.115 1.534 2.561 1.00 0.00 C ATOM 97 O HIS A 7 -6.310 1.294 2.420 1.00 0.00 O ATOM 98 CB HIS A 7 -3.784 2.388 4.515 1.00 0.00 C ATOM 99 CG HIS A 7 -4.749 3.516 4.712 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.629 3.583 5.770 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.961 4.632 3.974 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.342 4.692 5.675 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.956 5.345 4.595 1.00 0.00 N ATOM 0 H HIS A 7 -2.393 0.509 3.828 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.122 0.693 4.514 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.375 2.103 5.484 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.950 2.741 3.908 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.444 4.909 3.067 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.110 5.010 6.364 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.336 6.236 4.274 1.00 0.00 H new ATOM 112 N ARG A 8 -4.398 2.153 1.627 1.00 0.00 N ATOM 113 CA ARG A 8 -5.013 2.611 0.389 1.00 0.00 C ATOM 114 C ARG A 8 -5.246 1.462 -0.581 1.00 0.00 C ATOM 115 O ARG A 8 -4.586 0.424 -0.510 1.00 0.00 O ATOM 116 CB ARG A 8 -4.131 3.634 -0.319 1.00 0.00 C ATOM 117 CG ARG A 8 -3.721 4.831 0.504 1.00 0.00 C ATOM 118 CD ARG A 8 -3.073 5.844 -0.406 1.00 0.00 C ATOM 119 NE ARG A 8 -2.685 7.070 0.278 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.100 8.098 -0.335 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.861 8.046 -1.645 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.749 9.174 0.362 1.00 0.00 N ATOM 0 H ARG A 8 -3.400 2.347 1.704 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.966 3.059 0.672 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.229 3.130 -0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.658 3.989 -1.204 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.590 5.267 0.996 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.027 4.530 1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.191 5.398 -0.865 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.762 6.090 -1.214 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.871 7.145 1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.126 7.219 -2.179 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.413 8.834 -2.113 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.928 9.212 1.366 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.301 9.961 -0.107 1.00 0.00 H new ATOM 136 N PRO A 9 -6.187 1.654 -1.516 1.00 0.00 N ATOM 137 CA PRO A 9 -6.354 0.788 -2.674 1.00 0.00 C ATOM 138 C PRO A 9 -5.578 1.344 -3.868 1.00 0.00 C ATOM 139 O PRO A 9 -5.615 0.807 -4.974 1.00 0.00 O ATOM 140 CB PRO A 9 -7.860 0.867 -2.909 1.00 0.00 C ATOM 141 CG PRO A 9 -8.238 2.256 -2.497 1.00 0.00 C ATOM 142 CD PRO A 9 -7.194 2.727 -1.508 1.00 0.00 C ATOM 0 HA PRO A 9 -5.987 -0.229 -2.534 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.108 0.683 -3.954 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.392 0.121 -2.319 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.275 2.918 -3.362 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.230 2.267 -2.045 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.762 3.682 -1.808 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.620 2.867 -0.515 1.00 0.00 H new ATOM 150 N ASP A 10 -4.867 2.433 -3.599 1.00 0.00 N ATOM 151 CA ASP A 10 -4.168 3.210 -4.614 1.00 0.00 C ATOM 152 C ASP A 10 -2.666 2.945 -4.584 1.00 0.00 C ATOM 153 O ASP A 10 -1.963 3.147 -5.574 1.00 0.00 O ATOM 154 CB ASP A 10 -4.469 4.699 -4.367 1.00 0.00 C ATOM 155 CG ASP A 10 -3.297 5.635 -4.632 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.054 5.979 -5.808 1.00 0.00 O ATOM 157 OD2 ASP A 10 -2.637 6.054 -3.651 1.00 0.00 O ATOM 0 H ASP A 10 -4.759 2.806 -2.656 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.517 2.916 -5.604 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.305 4.997 -5.000 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.791 4.825 -3.333 1.00 0.00 H new ATOM 162 N TRP A 11 -2.186 2.456 -3.457 1.00 0.00 N ATOM 163 CA TRP A 11 -0.755 2.330 -3.251 1.00 0.00 C ATOM 164 C TRP A 11 -0.348 0.878 -2.960 1.00 0.00 C ATOM 165 O TRP A 11 -1.204 0.039 -2.673 1.00 0.00 O ATOM 166 CB TRP A 11 -0.330 3.305 -2.138 1.00 0.00 C ATOM 167 CG TRP A 11 -0.687 2.923 -0.734 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.349 1.816 -0.295 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.387 3.694 0.432 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.478 1.856 1.063 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.893 2.995 1.535 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.261 4.908 0.642 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.771 3.469 2.832 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.383 5.379 1.932 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.130 4.658 3.010 1.00 0.00 C ATOM 0 H TRP A 11 -2.760 2.141 -2.675 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.227 2.598 -4.166 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.751 3.431 -2.191 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.775 4.277 -2.349 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.718 1.023 -0.929 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.938 1.147 1.634 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.660 5.470 -0.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.169 2.916 3.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.883 6.320 2.110 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.016 5.051 4.009 1.00 0.00 H new ATOM 186 N PRO A 12 0.958 0.558 -3.067 1.00 0.00 N ATOM 187 CA PRO A 12 1.478 -0.789 -2.786 1.00 0.00 C ATOM 188 C PRO A 12 1.650 -1.052 -1.291 1.00 0.00 C ATOM 189 O PRO A 12 1.110 -0.329 -0.462 1.00 0.00 O ATOM 190 CB PRO A 12 2.842 -0.773 -3.469 1.00 0.00 C ATOM 191 CG PRO A 12 3.280 0.648 -3.375 1.00 0.00 C ATOM 192 CD PRO A 12 2.031 1.479 -3.488 1.00 0.00 C ATOM 0 HA PRO A 12 0.802 -1.569 -3.138 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.545 -1.440 -2.971 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.772 -1.101 -4.506 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.789 0.837 -2.430 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.984 0.892 -4.171 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.077 2.360 -2.847 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.877 1.834 -4.507 1.00 0.00 H new ATOM 200 N CYS A 13 2.418 -2.079 -0.950 1.00 0.00 N ATOM 201 CA CYS A 13 2.656 -2.415 0.449 1.00 0.00 C ATOM 202 C CYS A 13 4.013 -1.893 0.922 1.00 0.00 C ATOM 203 O CYS A 13 4.508 -2.293 1.976 1.00 0.00 O ATOM 204 CB CYS A 13 2.573 -3.929 0.656 1.00 0.00 C ATOM 205 SG CYS A 13 3.778 -4.882 -0.327 1.00 0.00 S ATOM 0 H CYS A 13 2.885 -2.691 -1.619 1.00 0.00 H new ATOM 0 HA CYS A 13 1.881 -1.932 1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.727 -4.149 1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.567 -4.265 0.403 1.00 0.00 H new ATOM 210 N TRP A 14 4.601 -0.983 0.150 1.00 0.00 N ATOM 211 CA TRP A 14 5.928 -0.456 0.464 1.00 0.00 C ATOM 212 C TRP A 14 6.003 1.052 0.212 1.00 0.00 C ATOM 213 O TRP A 14 6.448 1.797 1.079 1.00 0.00 O ATOM 214 CB TRP A 14 6.995 -1.206 -0.346 1.00 0.00 C ATOM 215 CG TRP A 14 6.671 -1.324 -1.801 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.937 -2.307 -2.386 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.051 -0.425 -2.847 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.835 -2.080 -3.737 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.513 -0.927 -4.045 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.790 0.754 -2.883 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.692 -0.284 -5.267 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.965 1.394 -4.088 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.418 0.874 -5.270 1.00 0.00 C ATOM 0 H TRP A 14 4.182 -0.595 -0.695 1.00 0.00 H new ATOM 0 HA TRP A 14 6.120 -0.615 1.525 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.950 -0.692 -0.236 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.120 -2.205 0.072 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.498 -3.145 -1.865 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.337 -2.671 -4.402 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.219 1.160 -1.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.273 -0.685 -6.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.533 2.312 -4.124 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.573 1.399 -6.201 1.00 0.00 H new ATOM 234 N TYR A 15 5.540 1.471 -0.978 1.00 0.00 N ATOM 235 CA TYR A 15 5.477 2.886 -1.404 1.00 0.00 C ATOM 236 C TYR A 15 6.678 3.719 -0.948 1.00 0.00 C ATOM 237 O TYR A 15 6.656 4.354 0.103 1.00 0.00 O ATOM 238 CB TYR A 15 4.157 3.552 -0.979 1.00 0.00 C ATOM 239 CG TYR A 15 3.661 3.143 0.391 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.876 3.934 1.512 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.000 1.937 0.560 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.443 3.530 2.762 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.564 1.529 1.795 1.00 0.00 C ATOM 244 CZ TYR A 15 2.788 2.323 2.898 1.00 0.00 C ATOM 245 OH TYR A 15 2.361 1.910 4.138 1.00 0.00 O ATOM 0 H TYR A 15 5.191 0.826 -1.687 1.00 0.00 H new ATOM 0 HA TYR A 15 5.516 2.860 -2.493 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.289 4.634 -0.996 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.390 3.313 -1.716 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.389 4.879 1.406 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.824 1.305 -0.298 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.616 4.155 3.626 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.046 0.587 1.902 1.00 0.00 H new ATOM 0 HH TYR A 15 1.918 1.040 4.058 1.00 0.00 H new ATOM 255 N ARG A 16 7.722 3.721 -1.765 1.00 0.00 N ATOM 256 CA ARG A 16 8.960 4.418 -1.437 1.00 0.00 C ATOM 257 C ARG A 16 9.579 5.020 -2.692 1.00 0.00 C ATOM 258 O ARG A 16 9.203 4.654 -3.808 1.00 0.00 O ATOM 259 CB ARG A 16 9.941 3.449 -0.778 1.00 0.00 C ATOM 260 CG ARG A 16 9.473 2.957 0.580 1.00 0.00 C ATOM 261 CD ARG A 16 9.955 1.551 0.864 1.00 0.00 C ATOM 262 NE ARG A 16 9.512 1.084 2.175 1.00 0.00 N ATOM 263 CZ ARG A 16 9.517 -0.194 2.546 1.00 0.00 C ATOM 264 NH1 ARG A 16 9.955 -1.126 1.708 1.00 0.00 N ATOM 265 NH2 ARG A 16 9.078 -0.539 3.749 1.00 0.00 N ATOM 0 H ARG A 16 7.737 3.244 -2.667 1.00 0.00 H new ATOM 0 HA ARG A 16 8.735 5.226 -0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.093 2.593 -1.435 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.908 3.940 -0.666 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.837 3.630 1.356 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.384 2.983 0.621 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.584 0.876 0.093 1.00 0.00 H new ATOM 0 HD3 ARG A 16 11.044 1.523 0.816 1.00 0.00 H new ATOM 0 HE ARG A 16 9.180 1.778 2.845 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.287 -0.862 0.780 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.959 -2.106 1.992 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.736 0.176 4.391 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.082 -1.519 4.032 1.00 0.00 H new TER 279 ARG A 16