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=-0.000856 X(o=-0.00086,f=-0.076) USER MOD Single : A 7 HIS : no HD1:sc= -0.423 X(o=-0.42,f=0) USER MOD Single : A 15 TYR OH : rot -75:sc= 0.00271 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.740 -0.896 -8.257 1.00 0.00 N ATOM 2 CA PRO A 1 -0.778 -1.856 -7.676 1.00 0.00 C ATOM 3 C PRO A 1 -1.513 -2.967 -6.938 1.00 0.00 C ATOM 4 O PRO A 1 -2.743 -2.976 -6.884 1.00 0.00 O ATOM 5 CB PRO A 1 0.151 -1.114 -6.725 1.00 0.00 C ATOM 6 CG PRO A 1 -0.174 0.317 -6.966 1.00 0.00 C ATOM 7 CD PRO A 1 -1.598 0.344 -7.477 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.693 -1.255 -8.201 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.541 -0.731 -9.244 1.00 0.00 H new ATOM 0 HA PRO A 1 -0.194 -2.311 -8.476 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -0.028 -1.397 -5.688 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.198 -1.329 -6.938 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -0.078 0.898 -6.049 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.509 0.755 -7.694 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -2.313 0.378 -6.655 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -1.780 1.223 -8.095 1.00 0.00 H new ATOM 17 N SER A 2 -0.758 -3.903 -6.378 1.00 0.00 N ATOM 18 CA SER A 2 -1.338 -5.017 -5.646 1.00 0.00 C ATOM 19 C SER A 2 -1.502 -4.675 -4.172 1.00 0.00 C ATOM 20 O SER A 2 -0.589 -4.148 -3.536 1.00 0.00 O ATOM 21 CB SER A 2 -0.459 -6.256 -5.788 1.00 0.00 C ATOM 22 OG SER A 2 -0.347 -6.648 -7.144 1.00 0.00 O ATOM 0 H SER A 2 0.261 -3.911 -6.418 1.00 0.00 H new ATOM 0 HA SER A 2 -2.322 -5.220 -6.068 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.532 -6.051 -5.382 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.880 -7.074 -5.203 1.00 0.00 H new ATOM 0 HG SER A 2 0.222 -7.443 -7.209 1.00 0.00 H new ATOM 28 N ILE A 3 -2.670 -4.981 -3.635 1.00 0.00 N ATOM 29 CA ILE A 3 -2.949 -4.737 -2.235 1.00 0.00 C ATOM 30 C ILE A 3 -2.560 -5.950 -1.399 1.00 0.00 C ATOM 31 O ILE A 3 -3.267 -6.958 -1.384 1.00 0.00 O ATOM 32 CB ILE A 3 -4.437 -4.430 -1.992 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.920 -3.323 -2.935 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.660 -4.031 -0.541 1.00 0.00 C ATOM 35 CD1 ILE A 3 -6.419 -3.087 -2.888 1.00 0.00 C ATOM 0 H ILE A 3 -3.442 -5.401 -4.152 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.360 -3.869 -1.940 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.016 -5.330 -2.199 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.408 -2.395 -2.682 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.634 -3.578 -3.955 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.717 -3.816 -0.381 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.353 -4.848 0.112 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.071 -3.143 -0.313 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.684 -2.289 -3.582 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.940 -4.002 -3.170 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.711 -2.800 -1.878 1.00 0.00 H new HETATM 47 N HCS A 4 -1.428 -5.856 -0.721 1.00 0.00 N HETATM 48 CA HCS A 4 -0.990 -6.928 0.161 1.00 0.00 C HETATM 49 CB HCS A 4 0.513 -6.831 0.442 1.00 0.00 C HETATM 50 CG HCS A 4 1.369 -6.786 -0.815 1.00 0.00 C HETATM 51 SD HCS A 4 3.167 -6.806 -0.516 1.00 0.00 S HETATM 52 C HCS A 4 -1.778 -6.863 1.463 1.00 0.00 C HETATM 53 O HCS A 4 -2.405 -7.837 1.876 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.110 -7.637 -1.445 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.118 -5.886 -1.377 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.175 -7.884 -0.329 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.706 -5.937 1.034 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.816 -7.685 1.047 1.00 0.00 H new HETATM 0 H HCS A 4 -0.755 -5.170 -1.063 1.00 0.00 H new ATOM 60 N HIS A 5 -1.742 -5.692 2.087 1.00 0.00 N ATOM 61 CA HIS A 5 -2.498 -5.408 3.305 1.00 0.00 C ATOM 62 C HIS A 5 -2.265 -3.957 3.699 1.00 0.00 C ATOM 63 O HIS A 5 -2.088 -3.624 4.869 1.00 0.00 O ATOM 64 CB HIS A 5 -2.124 -6.368 4.450 1.00 0.00 C ATOM 65 CG HIS A 5 -0.679 -6.350 4.865 1.00 0.00 C ATOM 66 ND1 HIS A 5 -0.219 -5.708 5.994 1.00 0.00 N ATOM 67 CD2 HIS A 5 0.402 -6.936 4.307 1.00 0.00 C ATOM 68 CE1 HIS A 5 1.079 -5.904 6.111 1.00 0.00 C ATOM 69 NE2 HIS A 5 1.484 -6.647 5.098 1.00 0.00 N ATOM 0 H HIS A 5 -1.183 -4.904 1.760 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.559 -5.566 3.109 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.736 -6.125 5.319 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.385 -7.383 4.150 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.412 -7.525 3.402 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.706 -5.521 6.903 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.442 -6.955 4.931 1.00 0.00 H new ATOM 78 N VAL A 6 -2.302 -3.099 2.691 1.00 0.00 N ATOM 79 CA VAL A 6 -1.931 -1.702 2.855 1.00 0.00 C ATOM 80 C VAL A 6 -3.153 -0.832 3.141 1.00 0.00 C ATOM 81 O VAL A 6 -4.290 -1.284 3.009 1.00 0.00 O ATOM 82 CB VAL A 6 -1.218 -1.137 1.611 1.00 0.00 C ATOM 83 CG1 VAL A 6 0.068 -0.447 2.017 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.940 -2.213 0.573 1.00 0.00 C ATOM 0 H VAL A 6 -2.587 -3.348 1.744 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.246 -1.674 3.702 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.887 -0.410 1.150 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.564 -0.051 1.131 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.158 0.370 2.702 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.725 -1.163 2.511 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.437 -1.769 -0.286 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.303 -2.983 1.009 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.881 -2.660 0.251 1.00 0.00 H new ATOM 94 N HIS A 7 -2.901 0.412 3.536 1.00 0.00 N ATOM 95 CA HIS A 7 -3.964 1.379 3.795 1.00 0.00 C ATOM 96 C HIS A 7 -4.748 1.691 2.519 1.00 0.00 C ATOM 97 O HIS A 7 -5.954 1.458 2.447 1.00 0.00 O ATOM 98 CB HIS A 7 -3.359 2.659 4.396 1.00 0.00 C ATOM 99 CG HIS A 7 -4.300 3.827 4.495 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.167 4.022 5.548 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.483 4.877 3.664 1.00 0.00 C ATOM 102 CE1 HIS A 7 -5.839 5.144 5.357 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.442 5.680 4.223 1.00 0.00 N ATOM 0 H HIS A 7 -1.960 0.777 3.685 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.665 0.948 4.510 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.983 2.430 5.393 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.501 2.954 3.792 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -3.968 5.051 2.731 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.588 5.552 6.020 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.791 6.552 3.825 1.00 0.00 H new ATOM 112 N ARG A 8 -4.061 2.228 1.516 1.00 0.00 N ATOM 113 CA ARG A 8 -4.704 2.570 0.259 1.00 0.00 C ATOM 114 C ARG A 8 -4.841 1.348 -0.640 1.00 0.00 C ATOM 115 O ARG A 8 -4.132 0.355 -0.472 1.00 0.00 O ATOM 116 CB ARG A 8 -3.902 3.616 -0.508 1.00 0.00 C ATOM 117 CG ARG A 8 -3.640 4.910 0.228 1.00 0.00 C ATOM 118 CD ARG A 8 -3.093 5.932 -0.739 1.00 0.00 C ATOM 119 NE ARG A 8 -3.203 7.302 -0.256 1.00 0.00 N ATOM 120 CZ ARG A 8 -3.514 8.334 -1.038 1.00 0.00 C ATOM 121 NH1 ARG A 8 -3.751 8.145 -2.336 1.00 0.00 N ATOM 122 NH2 ARG A 8 -3.592 9.557 -0.525 1.00 0.00 N ATOM 0 H ARG A 8 -3.063 2.434 1.552 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.688 2.964 0.514 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.944 3.179 -0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.431 3.846 -1.433 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.561 5.277 0.681 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.931 4.743 1.039 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.045 5.708 -0.939 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.624 5.845 -1.687 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.033 7.480 0.734 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.694 7.207 -2.734 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.989 8.938 -2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.414 9.706 0.468 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.830 10.347 -1.124 1.00 0.00 H new ATOM 136 N PRO A 9 -5.768 1.414 -1.602 1.00 0.00 N ATOM 137 CA PRO A 9 -5.879 0.436 -2.670 1.00 0.00 C ATOM 138 C PRO A 9 -5.125 0.883 -3.924 1.00 0.00 C ATOM 139 O PRO A 9 -4.942 0.113 -4.866 1.00 0.00 O ATOM 140 CB PRO A 9 -7.383 0.415 -2.930 1.00 0.00 C ATOM 141 CG PRO A 9 -7.853 1.807 -2.621 1.00 0.00 C ATOM 142 CD PRO A 9 -6.831 2.430 -1.696 1.00 0.00 C ATOM 0 HA PRO A 9 -5.455 -0.534 -2.411 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.601 0.146 -3.964 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.882 -0.319 -2.298 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.951 2.392 -3.536 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.836 1.785 -2.150 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.451 3.370 -2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.260 2.651 -0.718 1.00 0.00 H new ATOM 150 N ASP A 10 -4.697 2.140 -3.915 1.00 0.00 N ATOM 151 CA ASP A 10 -4.061 2.755 -5.071 1.00 0.00 C ATOM 152 C ASP A 10 -2.544 2.799 -4.941 1.00 0.00 C ATOM 153 O ASP A 10 -1.848 3.123 -5.901 1.00 0.00 O ATOM 154 CB ASP A 10 -4.599 4.174 -5.262 1.00 0.00 C ATOM 155 CG ASP A 10 -4.387 5.055 -4.043 1.00 0.00 C ATOM 156 OD1 ASP A 10 -5.102 4.859 -3.041 1.00 0.00 O ATOM 157 OD2 ASP A 10 -3.521 5.954 -4.085 1.00 0.00 O ATOM 0 H ASP A 10 -4.781 2.759 -3.108 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.299 2.141 -5.939 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.110 4.630 -6.123 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.664 4.126 -5.489 1.00 0.00 H new ATOM 162 N TRP A 11 -2.028 2.486 -3.765 1.00 0.00 N ATOM 163 CA TRP A 11 -0.589 2.487 -3.562 1.00 0.00 C ATOM 164 C TRP A 11 -0.097 1.065 -3.276 1.00 0.00 C ATOM 165 O TRP A 11 -0.899 0.183 -2.969 1.00 0.00 O ATOM 166 CB TRP A 11 -0.206 3.498 -2.457 1.00 0.00 C ATOM 167 CG TRP A 11 -0.490 3.099 -1.046 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.115 1.978 -0.595 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.148 3.862 0.111 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.182 1.996 0.768 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.590 3.141 1.230 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.495 5.084 0.305 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.410 3.602 2.528 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.675 5.545 1.595 1.00 0.00 C ATOM 175 CH2 TRP A 11 0.225 4.801 2.692 1.00 0.00 C ATOM 0 H TRP A 11 -2.577 2.230 -2.944 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.086 2.815 -4.472 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.861 3.705 -2.542 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.730 4.433 -2.657 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.502 1.189 -1.223 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.605 1.273 1.349 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.846 5.660 -0.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.759 3.033 3.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.169 6.491 1.759 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.383 5.183 3.690 1.00 0.00 H new ATOM 186 N PRO A 12 1.217 0.807 -3.409 1.00 0.00 N ATOM 187 CA PRO A 12 1.781 -0.527 -3.188 1.00 0.00 C ATOM 188 C PRO A 12 1.882 -0.868 -1.709 1.00 0.00 C ATOM 189 O PRO A 12 1.431 -0.106 -0.856 1.00 0.00 O ATOM 190 CB PRO A 12 3.176 -0.417 -3.800 1.00 0.00 C ATOM 191 CG PRO A 12 3.537 1.014 -3.625 1.00 0.00 C ATOM 192 CD PRO A 12 2.255 1.786 -3.777 1.00 0.00 C ATOM 0 HA PRO A 12 1.164 -1.313 -3.624 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.886 -1.072 -3.295 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.173 -0.702 -4.852 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.983 1.187 -2.646 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.271 1.325 -4.369 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.233 2.659 -3.125 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.123 2.147 -4.797 1.00 0.00 H new ATOM 200 N CYS A 13 2.496 -2.002 -1.405 1.00 0.00 N ATOM 201 CA CYS A 13 2.677 -2.411 -0.020 1.00 0.00 C ATOM 202 C CYS A 13 4.030 -1.949 0.509 1.00 0.00 C ATOM 203 O CYS A 13 4.494 -2.412 1.546 1.00 0.00 O ATOM 204 CB CYS A 13 2.535 -3.927 0.116 1.00 0.00 C ATOM 205 SG CYS A 13 3.727 -4.889 -0.867 1.00 0.00 S ATOM 0 H CYS A 13 2.875 -2.652 -2.094 1.00 0.00 H new ATOM 0 HA CYS A 13 1.899 -1.938 0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.648 -4.197 1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.525 -4.212 -0.180 1.00 0.00 H new ATOM 210 N TRP A 14 4.645 -1.012 -0.202 1.00 0.00 N ATOM 211 CA TRP A 14 5.949 -0.485 0.187 1.00 0.00 C ATOM 212 C TRP A 14 6.010 1.027 -0.008 1.00 0.00 C ATOM 213 O TRP A 14 6.326 1.744 0.932 1.00 0.00 O ATOM 214 CB TRP A 14 7.068 -1.179 -0.598 1.00 0.00 C ATOM 215 CG TRP A 14 6.807 -1.274 -2.070 1.00 0.00 C ATOM 216 CD1 TRP A 14 6.105 -2.254 -2.697 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.228 -0.359 -3.095 1.00 0.00 C ATOM 218 NE1 TRP A 14 6.060 -2.013 -4.046 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.740 -0.857 -4.315 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.964 0.828 -3.101 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.959 -0.208 -5.523 1.00 0.00 C ATOM 222 CZ3 TRP A 14 8.178 1.472 -4.301 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.676 0.952 -5.496 1.00 0.00 C ATOM 0 H TRP A 14 4.262 -0.600 -1.053 1.00 0.00 H new ATOM 0 HA TRP A 14 6.094 -0.692 1.247 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.000 -0.637 -0.438 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.210 -2.183 -0.198 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.649 -3.100 -2.204 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.595 -2.601 -4.737 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.359 1.234 -2.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.575 -0.607 -6.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.742 2.393 -4.317 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.860 1.480 -6.420 1.00 0.00 H new ATOM 234 N TYR A 15 5.666 1.478 -1.231 1.00 0.00 N ATOM 235 CA TYR A 15 5.665 2.901 -1.658 1.00 0.00 C ATOM 236 C TYR A 15 6.954 3.652 -1.297 1.00 0.00 C ATOM 237 O TYR A 15 7.736 3.977 -2.190 1.00 0.00 O ATOM 238 CB TYR A 15 4.400 3.660 -1.202 1.00 0.00 C ATOM 239 CG TYR A 15 3.914 3.324 0.184 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.136 2.201 0.376 1.00 0.00 C ATOM 241 CD2 TYR A 15 4.229 4.108 1.287 1.00 0.00 C ATOM 242 CE1 TYR A 15 2.681 1.857 1.621 1.00 0.00 C ATOM 243 CE2 TYR A 15 3.775 3.771 2.545 1.00 0.00 C ATOM 244 CZ TYR A 15 3.001 2.641 2.708 1.00 0.00 C ATOM 245 OH TYR A 15 2.540 2.299 3.959 1.00 0.00 O ATOM 0 H TYR A 15 5.371 0.846 -1.976 1.00 0.00 H new ATOM 0 HA TYR A 15 5.637 2.870 -2.747 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.601 4.730 -1.249 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.598 3.455 -1.911 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.881 1.582 -0.471 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.836 4.992 1.158 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.073 0.974 1.750 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.024 4.387 3.396 1.00 0.00 H new ATOM 0 HH TYR A 15 1.589 2.523 4.030 1.00 0.00 H new ATOM 255 N ARG A 16 7.170 3.926 -0.015 1.00 0.00 N ATOM 256 CA ARG A 16 8.425 4.512 0.455 1.00 0.00 C ATOM 257 C ARG A 16 8.694 5.862 -0.205 1.00 0.00 C ATOM 258 O ARG A 16 7.836 6.749 -0.193 1.00 0.00 O ATOM 259 CB ARG A 16 9.585 3.542 0.188 1.00 0.00 C ATOM 260 CG ARG A 16 9.494 2.234 0.970 1.00 0.00 C ATOM 261 CD ARG A 16 10.407 1.163 0.392 1.00 0.00 C ATOM 262 NE ARG A 16 11.788 1.631 0.254 1.00 0.00 N ATOM 263 CZ ARG A 16 12.794 0.874 -0.170 1.00 0.00 C ATOM 264 NH1 ARG A 16 12.593 -0.401 -0.473 1.00 0.00 N ATOM 265 NH2 ARG A 16 14.008 1.392 -0.283 1.00 0.00 N ATOM 0 H ARG A 16 6.489 3.751 0.723 1.00 0.00 H new ATOM 0 HA ARG A 16 8.340 4.683 1.528 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.617 3.315 -0.878 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.524 4.037 0.437 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.760 2.414 2.012 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.464 1.877 0.961 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.386 0.283 1.035 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.030 0.854 -0.583 1.00 0.00 H new ATOM 0 HE ARG A 16 11.990 2.600 0.499 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.662 -0.806 -0.381 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.370 -0.977 -0.798 1.00 0.00 H new ATOM 0 HH21 ARG A 16 14.169 2.371 -0.045 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.782 0.812 -0.608 1.00 0.00 H new TER 279 ARG A 16