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= -1.52 X(o=-1.5,f=-1.8) USER MOD Single : A 7 HIS : no HD1:sc= -0.827 K(o=-0.83,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -0.810 -1.084 -8.403 1.00 0.00 N ATOM 2 CA PRO A 1 0.206 -1.737 -7.546 1.00 0.00 C ATOM 3 C PRO A 1 -0.377 -2.966 -6.867 1.00 0.00 C ATOM 4 O PRO A 1 -1.596 -3.121 -6.804 1.00 0.00 O ATOM 5 CB PRO A 1 0.689 -0.738 -6.506 1.00 0.00 C ATOM 6 CG PRO A 1 0.129 0.553 -6.986 1.00 0.00 C ATOM 7 CD PRO A 1 -1.124 0.203 -7.756 1.00 0.00 C ATOM 0 H2 PRO A 1 -1.645 -1.664 -8.485 1.00 0.00 H new ATOM 0 H3 PRO A 1 -0.452 -0.940 -9.347 1.00 0.00 H new ATOM 0 HA PRO A 1 1.045 -2.060 -8.162 1.00 0.00 H new ATOM 0 HB2 PRO A 1 0.326 -0.988 -5.509 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.777 -0.709 -6.451 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -0.099 1.214 -6.150 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.844 1.076 -7.621 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -1.986 0.115 -7.094 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -1.365 0.970 -8.493 1.00 0.00 H new ATOM 17 N SER A 2 0.490 -3.838 -6.371 1.00 0.00 N ATOM 18 CA SER A 2 0.048 -5.047 -5.697 1.00 0.00 C ATOM 19 C SER A 2 -0.496 -4.727 -4.309 1.00 0.00 C ATOM 20 O SER A 2 0.257 -4.400 -3.385 1.00 0.00 O ATOM 21 CB SER A 2 1.205 -6.037 -5.593 1.00 0.00 C ATOM 22 OG SER A 2 1.755 -6.311 -6.873 1.00 0.00 O ATOM 0 H SER A 2 1.503 -3.729 -6.424 1.00 0.00 H new ATOM 0 HA SER A 2 -0.755 -5.495 -6.283 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.978 -5.632 -4.940 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.856 -6.963 -5.137 1.00 0.00 H new ATOM 0 HG SER A 2 2.496 -6.946 -6.782 1.00 0.00 H new ATOM 28 N ILE A 3 -1.809 -4.810 -4.171 1.00 0.00 N ATOM 29 CA ILE A 3 -2.451 -4.544 -2.897 1.00 0.00 C ATOM 30 C ILE A 3 -2.310 -5.751 -1.978 1.00 0.00 C ATOM 31 O ILE A 3 -3.000 -6.757 -2.144 1.00 0.00 O ATOM 32 CB ILE A 3 -3.945 -4.212 -3.067 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.130 -3.077 -4.075 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.564 -3.834 -1.727 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.578 -2.772 -4.385 1.00 0.00 C ATOM 0 H ILE A 3 -2.449 -5.059 -4.925 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.955 -3.678 -2.458 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.452 -5.099 -3.446 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.653 -2.177 -3.687 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.616 -3.337 -5.000 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.620 -3.603 -1.866 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.464 -4.668 -1.032 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.052 -2.961 -1.323 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.632 -1.957 -5.107 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.055 -3.659 -4.803 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.093 -2.480 -3.469 1.00 0.00 H new HETATM 47 N HCS A 4 -1.392 -5.656 -1.034 1.00 0.00 N HETATM 48 CA HCS A 4 -1.180 -6.730 -0.077 1.00 0.00 C HETATM 49 CB HCS A 4 0.238 -6.664 0.494 1.00 0.00 C HETATM 50 CG HCS A 4 1.304 -6.686 -0.592 1.00 0.00 C HETATM 51 SD HCS A 4 3.021 -6.780 0.008 1.00 0.00 S HETATM 52 C HCS A 4 -2.224 -6.654 1.028 1.00 0.00 C HETATM 53 O HCS A 4 -2.819 -7.658 1.411 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.117 -7.539 -1.245 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.198 -5.789 -1.201 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.290 -7.688 -0.585 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.346 -5.755 1.086 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.394 -7.505 1.169 1.00 0.00 H new HETATM 0 H HCS A 4 -0.641 -4.996 -1.234 1.00 0.00 H new ATOM 60 N HIS A 5 -2.428 -5.443 1.530 1.00 0.00 N ATOM 61 CA HIS A 5 -3.501 -5.132 2.470 1.00 0.00 C ATOM 62 C HIS A 5 -3.457 -3.646 2.781 1.00 0.00 C ATOM 63 O HIS A 5 -4.392 -2.913 2.476 1.00 0.00 O ATOM 64 CB HIS A 5 -3.441 -5.996 3.758 1.00 0.00 C ATOM 65 CG HIS A 5 -2.150 -5.944 4.521 1.00 0.00 C ATOM 66 ND1 HIS A 5 -1.995 -5.254 5.705 1.00 0.00 N ATOM 67 CD2 HIS A 5 -0.958 -6.526 4.269 1.00 0.00 C ATOM 68 CE1 HIS A 5 -0.759 -5.410 6.143 1.00 0.00 C ATOM 69 NE2 HIS A 5 -0.111 -6.177 5.289 1.00 0.00 N ATOM 0 H HIS A 5 -1.847 -4.639 1.294 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.455 -5.380 2.005 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.246 -5.681 4.422 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.639 -7.033 3.487 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.717 -7.150 3.421 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.349 -4.982 7.046 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.864 -6.465 5.373 1.00 0.00 H new ATOM 78 N VAL A 6 -2.326 -3.231 3.339 1.00 0.00 N ATOM 79 CA VAL A 6 -1.975 -1.823 3.551 1.00 0.00 C ATOM 80 C VAL A 6 -3.153 -0.967 4.030 1.00 0.00 C ATOM 81 O VAL A 6 -4.030 -1.432 4.763 1.00 0.00 O ATOM 82 CB VAL A 6 -1.393 -1.195 2.262 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.208 -0.310 2.595 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.980 -2.245 1.243 1.00 0.00 C ATOM 0 H VAL A 6 -1.607 -3.876 3.666 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.224 -1.828 4.341 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.185 -0.595 1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.191 0.125 1.678 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.527 0.488 3.266 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.565 -0.905 3.081 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.578 -1.754 0.357 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.218 -2.892 1.676 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.848 -2.843 0.964 1.00 0.00 H new ATOM 94 N HIS A 7 -3.128 0.300 3.636 1.00 0.00 N ATOM 95 CA HIS A 7 -4.181 1.244 3.971 1.00 0.00 C ATOM 96 C HIS A 7 -4.978 1.633 2.726 1.00 0.00 C ATOM 97 O HIS A 7 -6.163 1.323 2.625 1.00 0.00 O ATOM 98 CB HIS A 7 -3.567 2.485 4.631 1.00 0.00 C ATOM 99 CG HIS A 7 -4.548 3.575 4.940 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.412 3.550 6.013 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.773 4.746 4.305 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.124 4.662 6.024 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.754 5.404 4.998 1.00 0.00 N ATOM 0 H HIS A 7 -2.376 0.700 3.075 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.869 0.772 4.672 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.075 2.183 5.556 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.794 2.885 3.975 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.272 5.098 3.415 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.881 4.920 6.750 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.136 6.319 4.760 1.00 0.00 H new ATOM 112 N ARG A 8 -4.330 2.320 1.784 1.00 0.00 N ATOM 113 CA ARG A 8 -5.003 2.757 0.567 1.00 0.00 C ATOM 114 C ARG A 8 -5.198 1.601 -0.403 1.00 0.00 C ATOM 115 O ARG A 8 -4.400 0.666 -0.437 1.00 0.00 O ATOM 116 CB ARG A 8 -4.210 3.866 -0.131 1.00 0.00 C ATOM 117 CG ARG A 8 -3.807 4.997 0.781 1.00 0.00 C ATOM 118 CD ARG A 8 -3.709 6.311 0.035 1.00 0.00 C ATOM 119 NE ARG A 8 -3.020 6.205 -1.256 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.352 7.217 -1.816 1.00 0.00 C ATOM 121 NH1 ARG A 8 -2.244 8.375 -1.175 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.820 7.084 -3.023 1.00 0.00 N ATOM 0 H ARG A 8 -3.346 2.583 1.842 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.979 3.142 0.863 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.313 3.433 -0.575 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.809 4.268 -0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.534 5.090 1.588 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.846 4.768 1.242 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.713 6.701 -0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.184 7.035 0.659 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.053 5.314 -1.751 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.671 8.491 -0.256 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.734 9.148 -1.602 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.920 6.205 -3.530 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.311 7.861 -3.445 1.00 0.00 H new ATOM 136 N PRO A 9 -6.260 1.672 -1.218 1.00 0.00 N ATOM 137 CA PRO A 9 -6.541 0.692 -2.260 1.00 0.00 C ATOM 138 C PRO A 9 -5.912 1.108 -3.587 1.00 0.00 C ATOM 139 O PRO A 9 -6.248 0.592 -4.654 1.00 0.00 O ATOM 140 CB PRO A 9 -8.063 0.742 -2.344 1.00 0.00 C ATOM 141 CG PRO A 9 -8.421 2.158 -2.016 1.00 0.00 C ATOM 142 CD PRO A 9 -7.287 2.727 -1.191 1.00 0.00 C ATOM 0 HA PRO A 9 -6.142 -0.300 -2.047 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.413 0.466 -3.339 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.520 0.046 -1.641 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.564 2.740 -2.927 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.358 2.199 -1.461 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.913 3.659 -1.616 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.606 2.947 -0.172 1.00 0.00 H new ATOM 150 N ASP A 10 -4.998 2.061 -3.488 1.00 0.00 N ATOM 151 CA ASP A 10 -4.352 2.664 -4.646 1.00 0.00 C ATOM 152 C ASP A 10 -2.853 2.408 -4.629 1.00 0.00 C ATOM 153 O ASP A 10 -2.213 2.322 -5.674 1.00 0.00 O ATOM 154 CB ASP A 10 -4.624 4.177 -4.650 1.00 0.00 C ATOM 155 CG ASP A 10 -3.623 4.967 -5.478 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.865 5.157 -6.686 1.00 0.00 O ATOM 157 OD2 ASP A 10 -2.598 5.408 -4.911 1.00 0.00 O ATOM 0 H ASP A 10 -4.681 2.441 -2.596 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.762 2.212 -5.549 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.627 4.358 -5.036 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.607 4.545 -3.624 1.00 0.00 H new ATOM 162 N TRP A 11 -2.306 2.250 -3.439 1.00 0.00 N ATOM 163 CA TRP A 11 -0.865 2.241 -3.270 1.00 0.00 C ATOM 164 C TRP A 11 -0.360 0.829 -2.927 1.00 0.00 C ATOM 165 O TRP A 11 -1.150 -0.040 -2.555 1.00 0.00 O ATOM 166 CB TRP A 11 -0.476 3.313 -2.218 1.00 0.00 C ATOM 167 CG TRP A 11 -0.751 2.984 -0.782 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.335 1.870 -0.276 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.452 3.821 0.339 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.402 1.951 1.084 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.862 3.136 1.490 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.135 5.082 0.478 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.707 3.664 2.765 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.288 5.606 1.745 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.129 4.896 2.873 1.00 0.00 C ATOM 0 H TRP A 11 -2.836 2.126 -2.576 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.371 2.504 -4.205 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.589 3.519 -2.321 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.004 4.235 -2.462 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.695 1.039 -0.864 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.794 1.238 1.700 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.462 5.635 -0.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.032 3.120 3.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.737 6.581 1.866 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.009 5.331 3.852 1.00 0.00 H new ATOM 186 N PRO A 12 0.953 0.567 -3.084 1.00 0.00 N ATOM 187 CA PRO A 12 1.544 -0.750 -2.803 1.00 0.00 C ATOM 188 C PRO A 12 1.686 -1.020 -1.309 1.00 0.00 C ATOM 189 O PRO A 12 1.126 -0.306 -0.483 1.00 0.00 O ATOM 190 CB PRO A 12 2.924 -0.653 -3.450 1.00 0.00 C ATOM 191 CG PRO A 12 3.261 0.794 -3.383 1.00 0.00 C ATOM 192 CD PRO A 12 1.962 1.530 -3.556 1.00 0.00 C ATOM 0 HA PRO A 12 0.925 -1.563 -3.183 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.657 -1.257 -2.916 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.906 -1.010 -4.480 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.726 1.043 -2.429 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.971 1.066 -4.164 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.942 2.450 -2.972 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.795 1.809 -4.596 1.00 0.00 H new ATOM 200 N CYS A 13 2.449 -2.049 -0.964 1.00 0.00 N ATOM 201 CA CYS A 13 2.676 -2.383 0.433 1.00 0.00 C ATOM 202 C CYS A 13 4.045 -1.886 0.895 1.00 0.00 C ATOM 203 O CYS A 13 4.569 -2.331 1.913 1.00 0.00 O ATOM 204 CB CYS A 13 2.543 -3.890 0.653 1.00 0.00 C ATOM 205 SG CYS A 13 3.712 -4.902 -0.303 1.00 0.00 S ATOM 0 H CYS A 13 2.918 -2.663 -1.630 1.00 0.00 H new ATOM 0 HA CYS A 13 1.916 -1.881 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.682 -4.103 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.528 -4.193 0.397 1.00 0.00 H new ATOM 210 N TRP A 14 4.604 -0.938 0.145 1.00 0.00 N ATOM 211 CA TRP A 14 5.925 -0.389 0.445 1.00 0.00 C ATOM 212 C TRP A 14 5.962 1.116 0.185 1.00 0.00 C ATOM 213 O TRP A 14 6.351 1.879 1.064 1.00 0.00 O ATOM 214 CB TRP A 14 7.015 -1.106 -0.371 1.00 0.00 C ATOM 215 CG TRP A 14 6.679 -1.269 -1.821 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.972 -2.287 -2.374 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.031 -0.394 -2.894 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.858 -2.103 -3.727 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.499 -0.944 -4.071 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.740 0.804 -2.968 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.655 -0.333 -5.310 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.892 1.413 -4.193 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.350 0.845 -5.351 1.00 0.00 C ATOM 0 H TRP A 14 4.160 -0.532 -0.679 1.00 0.00 H new ATOM 0 HA TRP A 14 6.125 -0.557 1.503 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.947 -0.547 -0.285 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.192 -2.090 0.064 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.559 -3.121 -1.827 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.374 -2.728 -4.372 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.163 1.247 -2.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.243 -0.772 -6.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.437 2.343 -4.261 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.483 1.347 -6.298 1.00 0.00 H new ATOM 234 N TYR A 15 5.529 1.516 -1.021 1.00 0.00 N ATOM 235 CA TYR A 15 5.470 2.925 -1.460 1.00 0.00 C ATOM 236 C TYR A 15 6.646 3.752 -0.955 1.00 0.00 C ATOM 237 O TYR A 15 6.564 4.422 0.071 1.00 0.00 O ATOM 238 CB TYR A 15 4.138 3.586 -1.075 1.00 0.00 C ATOM 239 CG TYR A 15 3.647 3.225 0.306 1.00 0.00 C ATOM 240 CD1 TYR A 15 2.944 2.052 0.501 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.901 4.031 1.408 1.00 0.00 C ATOM 242 CE1 TYR A 15 2.507 1.683 1.746 1.00 0.00 C ATOM 243 CE2 TYR A 15 3.461 3.670 2.665 1.00 0.00 C ATOM 244 CZ TYR A 15 2.764 2.493 2.831 1.00 0.00 C ATOM 245 OH TYR A 15 2.324 2.127 4.083 1.00 0.00 O ATOM 0 H TYR A 15 5.204 0.861 -1.732 1.00 0.00 H new ATOM 0 HA TYR A 15 5.539 2.901 -2.548 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.250 4.668 -1.137 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.380 3.302 -1.804 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.735 1.413 -0.344 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.450 4.952 1.280 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.962 0.760 1.877 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.662 4.306 3.514 1.00 0.00 H new ATOM 0 HH TYR A 15 2.590 2.808 4.735 1.00 0.00 H new ATOM 255 N ARG A 16 7.736 3.712 -1.695 1.00 0.00 N ATOM 256 CA ARG A 16 8.977 4.321 -1.252 1.00 0.00 C ATOM 257 C ARG A 16 9.566 5.196 -2.350 1.00 0.00 C ATOM 258 O ARG A 16 9.225 5.034 -3.526 1.00 0.00 O ATOM 259 CB ARG A 16 9.971 3.229 -0.860 1.00 0.00 C ATOM 260 CG ARG A 16 9.416 2.252 0.168 1.00 0.00 C ATOM 261 CD ARG A 16 10.322 1.045 0.345 1.00 0.00 C ATOM 262 NE ARG A 16 11.686 1.434 0.705 1.00 0.00 N ATOM 263 CZ ARG A 16 12.774 0.713 0.439 1.00 0.00 C ATOM 264 NH1 ARG A 16 12.680 -0.426 -0.241 1.00 0.00 N ATOM 265 NH2 ARG A 16 13.961 1.143 0.846 1.00 0.00 N ATOM 0 H ARG A 16 7.789 3.263 -2.609 1.00 0.00 H new ATOM 0 HA ARG A 16 8.772 4.950 -0.386 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.266 2.678 -1.753 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.872 3.694 -0.460 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.296 2.760 1.125 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.425 1.921 -0.143 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.914 0.395 1.119 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.341 0.467 -0.579 1.00 0.00 H new ATOM 0 HE ARG A 16 11.813 2.320 1.194 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.770 -0.754 -0.563 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.518 -0.972 -0.440 1.00 0.00 H new ATOM 0 HH21 ARG A 16 14.037 2.021 1.359 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.798 0.596 0.646 1.00 0.00 H new TER 279 ARG A 16