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= 0.00362 USER MOD Single : A 5 HIS : no HD1:sc= -0.455 X(o=-0.45,f=-0.56) USER MOD Single : A 7 HIS : no HD1:sc= -0.049 X(o=-0.049,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.549 -1.541 -8.741 1.00 0.00 N ATOM 2 CA PRO A 1 -0.671 -1.889 -7.608 1.00 0.00 C ATOM 3 C PRO A 1 -0.991 -3.286 -7.094 1.00 0.00 C ATOM 4 O PRO A 1 -2.028 -3.854 -7.435 1.00 0.00 O ATOM 5 CB PRO A 1 -0.869 -0.856 -6.509 1.00 0.00 C ATOM 6 CG PRO A 1 -1.829 0.124 -7.103 1.00 0.00 C ATOM 7 CD PRO A 1 -1.802 -0.102 -8.600 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.419 -2.073 -8.711 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.101 -1.751 -9.633 1.00 0.00 H new ATOM 0 HA PRO A 1 0.370 -1.886 -7.933 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -1.271 -1.309 -5.603 1.00 0.00 H new ATOM 0 HB3 PRO A 1 0.072 -0.378 -6.236 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -2.833 -0.027 -6.706 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -1.540 1.146 -6.860 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -2.746 0.184 -9.063 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -1.021 0.489 -9.078 1.00 0.00 H new ATOM 17 N SER A 2 -0.104 -3.830 -6.271 1.00 0.00 N ATOM 18 CA SER A 2 -0.257 -5.187 -5.763 1.00 0.00 C ATOM 19 C SER A 2 -1.354 -5.260 -4.708 1.00 0.00 C ATOM 20 O SER A 2 -2.219 -6.132 -4.765 1.00 0.00 O ATOM 21 CB SER A 2 1.072 -5.673 -5.180 1.00 0.00 C ATOM 22 OG SER A 2 1.589 -4.749 -4.230 1.00 0.00 O ATOM 0 H SER A 2 0.733 -3.350 -5.940 1.00 0.00 H new ATOM 0 HA SER A 2 -0.547 -5.834 -6.591 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.930 -6.644 -4.706 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.794 -5.814 -5.984 1.00 0.00 H new ATOM 0 HG SER A 2 2.437 -5.087 -3.873 1.00 0.00 H new ATOM 28 N ILE A 3 -1.312 -4.316 -3.772 1.00 0.00 N ATOM 29 CA ILE A 3 -2.221 -4.298 -2.629 1.00 0.00 C ATOM 30 C ILE A 3 -2.119 -5.600 -1.844 1.00 0.00 C ATOM 31 O ILE A 3 -2.919 -6.519 -2.016 1.00 0.00 O ATOM 32 CB ILE A 3 -3.690 -4.076 -3.034 1.00 0.00 C ATOM 33 CG1 ILE A 3 -3.801 -2.927 -4.035 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.538 -3.784 -1.801 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.202 -2.710 -4.553 1.00 0.00 C ATOM 0 H ILE A 3 -0.647 -3.542 -3.784 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.912 -3.455 -2.010 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.060 -4.985 -3.508 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.451 -2.009 -3.562 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.138 -3.125 -4.877 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.574 -3.629 -2.101 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.482 -4.627 -1.113 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.165 -2.887 -1.307 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.204 -1.879 -5.258 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.548 -3.613 -5.055 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.866 -2.481 -3.720 1.00 0.00 H new HETATM 47 N HCS A 4 -1.109 -5.675 -1.004 1.00 0.00 N HETATM 48 CA HCS A 4 -0.886 -6.852 -0.178 1.00 0.00 C HETATM 49 CB HCS A 4 0.558 -6.869 0.317 1.00 0.00 C HETATM 50 CG HCS A 4 1.577 -6.663 -0.784 1.00 0.00 C HETATM 51 SD HCS A 4 3.302 -6.660 -0.208 1.00 0.00 S HETATM 52 C HCS A 4 -1.838 -6.841 1.006 1.00 0.00 C HETATM 53 O HCS A 4 -2.501 -7.833 1.303 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.455 -7.449 -1.529 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.370 -5.716 -1.283 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.070 -7.746 -0.773 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.685 -6.090 1.069 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.754 -7.822 0.809 1.00 0.00 H new HETATM 0 H HCS A 4 -0.348 -5.016 -1.169 1.00 0.00 H new ATOM 60 N HIS A 5 -1.891 -5.688 1.653 1.00 0.00 N ATOM 61 CA HIS A 5 -2.698 -5.458 2.847 1.00 0.00 C ATOM 62 C HIS A 5 -2.330 -4.092 3.415 1.00 0.00 C ATOM 63 O HIS A 5 -1.592 -3.976 4.390 1.00 0.00 O ATOM 64 CB HIS A 5 -2.532 -6.573 3.907 1.00 0.00 C ATOM 65 CG HIS A 5 -1.137 -6.786 4.426 1.00 0.00 C ATOM 66 ND1 HIS A 5 -0.755 -6.493 5.717 1.00 0.00 N ATOM 67 CD2 HIS A 5 -0.047 -7.306 3.825 1.00 0.00 C ATOM 68 CE1 HIS A 5 0.512 -6.823 5.884 1.00 0.00 C ATOM 69 NE2 HIS A 5 0.966 -7.317 4.750 1.00 0.00 N ATOM 0 H HIS A 5 -1.364 -4.866 1.359 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.751 -5.479 2.567 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.182 -6.344 4.752 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.886 -7.510 3.478 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.016 -7.650 2.803 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.080 -6.708 6.795 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.915 -7.653 4.587 1.00 0.00 H new ATOM 78 N VAL A 6 -2.820 -3.056 2.762 1.00 0.00 N ATOM 79 CA VAL A 6 -2.374 -1.701 3.053 1.00 0.00 C ATOM 80 C VAL A 6 -3.565 -0.797 3.370 1.00 0.00 C ATOM 81 O VAL A 6 -4.719 -1.224 3.289 1.00 0.00 O ATOM 82 CB VAL A 6 -1.584 -1.095 1.867 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.339 -0.369 2.358 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.209 -2.159 0.845 1.00 0.00 C ATOM 0 H VAL A 6 -3.525 -3.123 2.028 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.716 -1.761 3.920 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.236 -0.373 1.376 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.199 0.048 1.506 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.630 0.436 3.033 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.306 -1.070 2.887 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.656 -1.698 0.027 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.588 -2.918 1.321 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.114 -2.624 0.455 1.00 0.00 H new ATOM 94 N HIS A 7 -3.273 0.445 3.734 1.00 0.00 N ATOM 95 CA HIS A 7 -4.307 1.441 4.004 1.00 0.00 C ATOM 96 C HIS A 7 -5.077 1.796 2.732 1.00 0.00 C ATOM 97 O HIS A 7 -6.290 1.610 2.668 1.00 0.00 O ATOM 98 CB HIS A 7 -3.656 2.688 4.612 1.00 0.00 C ATOM 99 CG HIS A 7 -4.570 3.865 4.795 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.293 4.098 5.944 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.834 4.902 3.969 1.00 0.00 C ATOM 102 CE1 HIS A 7 -5.963 5.227 5.816 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.703 5.737 4.626 1.00 0.00 N ATOM 0 H HIS A 7 -2.320 0.791 3.850 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.025 1.026 4.712 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.235 2.422 5.582 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.824 2.990 3.976 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.435 5.047 2.976 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.615 5.661 6.560 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.085 6.608 4.256 1.00 0.00 H new ATOM 112 N ARG A 8 -4.375 2.317 1.729 1.00 0.00 N ATOM 113 CA ARG A 8 -5.013 2.688 0.474 1.00 0.00 C ATOM 114 C ARG A 8 -5.188 1.472 -0.424 1.00 0.00 C ATOM 115 O ARG A 8 -4.479 0.475 -0.279 1.00 0.00 O ATOM 116 CB ARG A 8 -4.184 3.705 -0.302 1.00 0.00 C ATOM 117 CG ARG A 8 -3.856 4.993 0.416 1.00 0.00 C ATOM 118 CD ARG A 8 -3.230 5.948 -0.572 1.00 0.00 C ATOM 119 NE ARG A 8 -3.162 7.320 -0.091 1.00 0.00 N ATOM 120 CZ ARG A 8 -3.084 8.376 -0.903 1.00 0.00 C ATOM 121 NH1 ARG A 8 -3.107 8.209 -2.222 1.00 0.00 N ATOM 122 NH2 ARG A 8 -2.998 9.601 -0.402 1.00 0.00 N ATOM 0 H ARG A 8 -3.370 2.490 1.762 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.979 3.119 0.738 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.248 3.230 -0.596 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.718 3.952 -1.220 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.759 5.429 0.843 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.172 4.802 1.243 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.223 5.604 -0.809 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.802 5.925 -1.500 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.175 7.482 0.916 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.184 7.271 -2.616 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.047 9.019 -2.840 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.991 9.739 0.609 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.939 10.405 -1.027 1.00 0.00 H new ATOM 136 N PRO A 9 -6.132 1.548 -1.371 1.00 0.00 N ATOM 137 CA PRO A 9 -6.269 0.573 -2.435 1.00 0.00 C ATOM 138 C PRO A 9 -5.548 1.024 -3.710 1.00 0.00 C ATOM 139 O PRO A 9 -5.559 0.333 -4.728 1.00 0.00 O ATOM 140 CB PRO A 9 -7.779 0.551 -2.651 1.00 0.00 C ATOM 141 CG PRO A 9 -8.229 1.948 -2.355 1.00 0.00 C ATOM 142 CD PRO A 9 -7.175 2.579 -1.466 1.00 0.00 C ATOM 0 HA PRO A 9 -5.836 -0.397 -2.191 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.028 0.263 -3.672 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.263 -0.169 -1.990 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.346 2.518 -3.277 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.199 1.943 -1.858 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.787 3.501 -1.898 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.578 2.832 -0.485 1.00 0.00 H new ATOM 150 N ASP A 10 -4.935 2.202 -3.646 1.00 0.00 N ATOM 151 CA ASP A 10 -4.278 2.798 -4.805 1.00 0.00 C ATOM 152 C ASP A 10 -2.760 2.785 -4.676 1.00 0.00 C ATOM 153 O ASP A 10 -2.050 3.062 -5.643 1.00 0.00 O ATOM 154 CB ASP A 10 -4.762 4.236 -5.002 1.00 0.00 C ATOM 155 CG ASP A 10 -4.551 5.108 -3.777 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.554 5.865 -3.734 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.386 5.041 -2.853 1.00 0.00 O ATOM 0 H ASP A 10 -4.879 2.766 -2.798 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.544 2.193 -5.672 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.237 4.677 -5.849 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.822 4.225 -5.255 1.00 0.00 H new ATOM 162 N TRP A 11 -2.255 2.467 -3.497 1.00 0.00 N ATOM 163 CA TRP A 11 -0.815 2.454 -3.292 1.00 0.00 C ATOM 164 C TRP A 11 -0.325 1.029 -2.979 1.00 0.00 C ATOM 165 O TRP A 11 -1.134 0.141 -2.696 1.00 0.00 O ATOM 166 CB TRP A 11 -0.433 3.482 -2.205 1.00 0.00 C ATOM 167 CG TRP A 11 -0.747 3.112 -0.791 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.382 2.003 -0.325 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.424 3.898 0.354 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.471 2.053 1.038 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.883 3.206 1.480 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.220 5.121 0.527 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.723 3.697 2.769 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.381 5.611 1.804 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.089 4.897 2.911 1.00 0.00 C ATOM 0 H TRP A 11 -2.809 2.218 -2.678 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.308 2.754 -4.209 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.638 3.672 -2.277 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.939 4.421 -2.431 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.760 1.201 -0.941 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.906 1.345 1.630 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.586 5.675 -0.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.086 3.150 3.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.877 6.559 1.953 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.053 5.305 3.901 1.00 0.00 H new ATOM 186 N PRO A 12 0.996 0.774 -3.068 1.00 0.00 N ATOM 187 CA PRO A 12 1.568 -0.553 -2.797 1.00 0.00 C ATOM 188 C PRO A 12 1.660 -0.868 -1.307 1.00 0.00 C ATOM 189 O PRO A 12 1.090 -0.171 -0.476 1.00 0.00 O ATOM 190 CB PRO A 12 2.968 -0.446 -3.390 1.00 0.00 C ATOM 191 CG PRO A 12 3.313 0.992 -3.250 1.00 0.00 C ATOM 192 CD PRO A 12 2.033 1.749 -3.452 1.00 0.00 C ATOM 0 HA PRO A 12 0.954 -1.350 -3.216 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.676 -1.079 -2.856 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.984 -0.760 -4.434 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.736 1.197 -2.267 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.061 1.287 -3.986 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.993 2.644 -2.831 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.917 2.073 -4.486 1.00 0.00 H new ATOM 200 N CYS A 13 2.398 -1.919 -0.976 1.00 0.00 N ATOM 201 CA CYS A 13 2.575 -2.324 0.414 1.00 0.00 C ATOM 202 C CYS A 13 3.914 -1.825 0.947 1.00 0.00 C ATOM 203 O CYS A 13 4.361 -2.229 2.019 1.00 0.00 O ATOM 204 CB CYS A 13 2.501 -3.844 0.533 1.00 0.00 C ATOM 205 SG CYS A 13 3.827 -4.712 -0.364 1.00 0.00 S ATOM 0 H CYS A 13 2.885 -2.508 -1.652 1.00 0.00 H new ATOM 0 HA CYS A 13 1.775 -1.882 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.546 -4.120 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.536 -4.183 0.155 1.00 0.00 H new ATOM 210 N TRP A 14 4.547 -0.942 0.184 1.00 0.00 N ATOM 211 CA TRP A 14 5.871 -0.436 0.523 1.00 0.00 C ATOM 212 C TRP A 14 5.961 1.076 0.316 1.00 0.00 C ATOM 213 O TRP A 14 6.377 1.797 1.218 1.00 0.00 O ATOM 214 CB TRP A 14 6.933 -1.168 -0.309 1.00 0.00 C ATOM 215 CG TRP A 14 6.571 -1.311 -1.762 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.844 -2.318 -2.319 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.916 -0.430 -2.838 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.719 -2.125 -3.669 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.363 -0.971 -4.013 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.634 0.762 -2.924 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.503 -0.361 -5.252 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.769 1.372 -4.152 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.205 0.808 -5.302 1.00 0.00 C ATOM 0 H TRP A 14 4.161 -0.560 -0.679 1.00 0.00 H new ATOM 0 HA TRP A 14 6.054 -0.628 1.580 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.878 -0.630 -0.230 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.094 -2.159 0.115 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.425 -3.151 -1.774 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.225 -2.743 -4.313 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.077 1.200 -2.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.073 -0.795 -6.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.318 2.299 -4.228 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.328 1.309 -6.251 1.00 0.00 H new ATOM 234 N TYR A 15 5.547 1.526 -0.877 1.00 0.00 N ATOM 235 CA TYR A 15 5.539 2.944 -1.273 1.00 0.00 C ATOM 236 C TYR A 15 6.732 3.727 -0.720 1.00 0.00 C ATOM 237 O TYR A 15 6.639 4.429 0.286 1.00 0.00 O ATOM 238 CB TYR A 15 4.199 3.621 -0.923 1.00 0.00 C ATOM 239 CG TYR A 15 3.667 3.263 0.446 1.00 0.00 C ATOM 240 CD1 TYR A 15 2.933 2.102 0.628 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.912 4.063 1.554 1.00 0.00 C ATOM 242 CE1 TYR A 15 2.464 1.743 1.869 1.00 0.00 C ATOM 243 CE2 TYR A 15 3.440 3.712 2.805 1.00 0.00 C ATOM 244 CZ TYR A 15 2.716 2.549 2.957 1.00 0.00 C ATOM 245 OH TYR A 15 2.244 2.192 4.199 1.00 0.00 O ATOM 0 H TYR A 15 5.202 0.904 -1.608 1.00 0.00 H new ATOM 0 HA TYR A 15 5.646 2.960 -2.358 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.324 4.702 -0.981 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.458 3.345 -1.673 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.726 1.467 -0.221 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.480 4.974 1.437 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.899 0.831 1.991 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.637 4.345 3.658 1.00 0.00 H new ATOM 0 HH TYR A 15 2.510 2.868 4.857 1.00 0.00 H new ATOM 255 N ARG A 16 7.857 3.597 -1.405 1.00 0.00 N ATOM 256 CA ARG A 16 9.120 4.140 -0.926 1.00 0.00 C ATOM 257 C ARG A 16 9.716 5.095 -1.955 1.00 0.00 C ATOM 258 O ARG A 16 9.296 5.105 -3.117 1.00 0.00 O ATOM 259 CB ARG A 16 10.087 2.985 -0.647 1.00 0.00 C ATOM 260 CG ARG A 16 9.514 1.933 0.294 1.00 0.00 C ATOM 261 CD ARG A 16 10.308 0.636 0.244 1.00 0.00 C ATOM 262 NE ARG A 16 11.672 0.791 0.745 1.00 0.00 N ATOM 263 CZ ARG A 16 12.642 -0.110 0.575 1.00 0.00 C ATOM 264 NH1 ARG A 16 12.431 -1.193 -0.171 1.00 0.00 N ATOM 265 NH2 ARG A 16 13.828 0.074 1.141 1.00 0.00 N ATOM 0 H ARG A 16 7.922 3.116 -2.302 1.00 0.00 H new ATOM 0 HA ARG A 16 8.947 4.700 -0.007 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.357 2.510 -1.590 1.00 0.00 H new ATOM 0 HB3 ARG A 16 11.005 3.385 -0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.513 2.319 1.313 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.476 1.734 0.028 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.793 -0.123 0.832 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.342 0.275 -0.784 1.00 0.00 H new ATOM 0 HE ARG A 16 11.897 1.643 1.258 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.525 -1.337 -0.616 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.176 -1.878 -0.297 1.00 0.00 H new ATOM 0 HH21 ARG A 16 14.000 0.905 1.707 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.568 -0.616 1.010 1.00 0.00 H new TER 279 ARG A 16