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 X(o=0,f=-0.062) USER MOD Single : A 7 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-0.096) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -2.082 -1.384 -7.874 1.00 0.00 N ATOM 2 CA PRO A 1 -1.026 -2.287 -7.371 1.00 0.00 C ATOM 3 C PRO A 1 -1.621 -3.594 -6.862 1.00 0.00 C ATOM 4 O PRO A 1 -2.830 -3.799 -6.946 1.00 0.00 O ATOM 5 CB PRO A 1 -0.260 -1.582 -6.260 1.00 0.00 C ATOM 6 CG PRO A 1 -0.759 -0.183 -6.328 1.00 0.00 C ATOM 7 CD PRO A 1 -2.150 -0.262 -6.919 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.978 -1.868 -7.933 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.861 -1.051 -8.812 1.00 0.00 H new ATOM 0 HA PRO A 1 -0.346 -2.531 -8.188 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -0.459 -2.032 -5.287 1.00 0.00 H new ATOM 0 HB3 PRO A 1 0.817 -1.632 -6.421 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -0.782 0.271 -5.337 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.107 0.434 -6.947 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -2.899 -0.442 -6.148 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -2.423 0.668 -7.418 1.00 0.00 H new ATOM 17 N SER A 2 -0.765 -4.473 -6.354 1.00 0.00 N ATOM 18 CA SER A 2 -1.198 -5.762 -5.824 1.00 0.00 C ATOM 19 C SER A 2 -2.067 -5.597 -4.576 1.00 0.00 C ATOM 20 O SER A 2 -3.065 -6.296 -4.412 1.00 0.00 O ATOM 21 CB SER A 2 0.023 -6.622 -5.488 1.00 0.00 C ATOM 22 OG SER A 2 0.880 -6.747 -6.607 1.00 0.00 O ATOM 0 H SER A 2 0.241 -4.315 -6.298 1.00 0.00 H new ATOM 0 HA SER A 2 -1.798 -6.252 -6.591 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.568 -6.176 -4.656 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.302 -7.610 -5.163 1.00 0.00 H new ATOM 0 HG SER A 2 1.653 -7.299 -6.367 1.00 0.00 H new ATOM 28 N ILE A 3 -1.683 -4.653 -3.716 1.00 0.00 N ATOM 29 CA ILE A 3 -2.343 -4.446 -2.424 1.00 0.00 C ATOM 30 C ILE A 3 -2.215 -5.693 -1.556 1.00 0.00 C ATOM 31 O ILE A 3 -3.077 -6.574 -1.552 1.00 0.00 O ATOM 32 CB ILE A 3 -3.834 -4.080 -2.558 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.018 -2.905 -3.521 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.426 -3.743 -1.193 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.468 -2.558 -3.770 1.00 0.00 C ATOM 0 H ILE A 3 -0.909 -4.012 -3.893 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.836 -3.602 -1.957 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.362 -4.943 -2.963 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.506 -2.031 -3.119 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.541 -3.145 -4.471 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.479 -3.487 -1.306 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.331 -4.605 -0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.891 -2.896 -0.763 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.527 -1.717 -4.461 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.979 -3.419 -4.201 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.944 -2.288 -2.828 1.00 0.00 H new HETATM 47 N HCS A 4 -1.117 -5.760 -0.835 1.00 0.00 N HETATM 48 CA HCS A 4 -0.810 -6.914 -0.001 1.00 0.00 C HETATM 49 CB HCS A 4 0.668 -6.875 0.402 1.00 0.00 C HETATM 50 CG HCS A 4 1.605 -6.784 -0.788 1.00 0.00 C HETATM 51 SD HCS A 4 3.370 -6.715 -0.358 1.00 0.00 S HETATM 52 C HCS A 4 -1.704 -6.934 1.228 1.00 0.00 C HETATM 53 O HCS A 4 -2.290 -7.958 1.568 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.435 -7.645 -1.434 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.351 -5.896 -1.367 1.00 0.00 H new HETATM 0 HCA HCS A 4 -0.998 -7.826 -0.567 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.838 -6.021 1.057 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.906 -7.770 0.977 1.00 0.00 H new HETATM 0 H HCS A 4 -0.387 -5.084 -1.060 1.00 0.00 H new ATOM 60 N HIS A 5 -1.799 -5.786 1.879 1.00 0.00 N ATOM 61 CA HIS A 5 -2.658 -5.597 3.043 1.00 0.00 C ATOM 62 C HIS A 5 -2.516 -4.164 3.507 1.00 0.00 C ATOM 63 O HIS A 5 -2.447 -3.871 4.699 1.00 0.00 O ATOM 64 CB HIS A 5 -2.322 -6.585 4.178 1.00 0.00 C ATOM 65 CG HIS A 5 -0.907 -6.537 4.687 1.00 0.00 C ATOM 66 ND1 HIS A 5 -0.543 -5.916 5.863 1.00 0.00 N ATOM 67 CD2 HIS A 5 0.226 -7.070 4.182 1.00 0.00 C ATOM 68 CE1 HIS A 5 0.754 -6.068 6.056 1.00 0.00 C ATOM 69 NE2 HIS A 5 1.247 -6.767 5.049 1.00 0.00 N ATOM 0 H HIS A 5 -1.278 -4.950 1.614 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.691 -5.800 2.762 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.996 -6.393 5.013 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.529 -7.596 3.828 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.313 -7.632 3.264 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.317 -5.686 6.895 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.224 -7.037 4.935 1.00 0.00 H new ATOM 78 N VAL A 6 -2.485 -3.273 2.531 1.00 0.00 N ATOM 79 CA VAL A 6 -2.187 -1.875 2.778 1.00 0.00 C ATOM 80 C VAL A 6 -3.455 -1.064 3.047 1.00 0.00 C ATOM 81 O VAL A 6 -4.569 -1.543 2.830 1.00 0.00 O ATOM 82 CB VAL A 6 -1.425 -1.230 1.607 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.171 -0.543 2.118 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.078 -2.251 0.535 1.00 0.00 C ATOM 0 H VAL A 6 -2.664 -3.497 1.552 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.554 -1.858 3.665 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.077 -0.486 1.149 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.362 -0.089 1.282 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.446 0.230 2.835 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.473 -1.276 2.604 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.541 -1.759 -0.276 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.450 -3.031 0.965 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.994 -2.696 0.146 1.00 0.00 H new ATOM 94 N HIS A 7 -3.267 0.162 3.522 1.00 0.00 N ATOM 95 CA HIS A 7 -4.374 1.070 3.820 1.00 0.00 C ATOM 96 C HIS A 7 -5.067 1.540 2.535 1.00 0.00 C ATOM 97 O HIS A 7 -6.250 1.267 2.330 1.00 0.00 O ATOM 98 CB HIS A 7 -3.853 2.271 4.632 1.00 0.00 C ATOM 99 CG HIS A 7 -4.855 3.366 4.869 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.877 3.291 5.792 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.971 4.579 4.285 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.579 4.408 5.757 1.00 0.00 C ATOM 103 NE2 HIS A 7 -6.051 5.208 4.850 1.00 0.00 N ATOM 0 H HIS A 7 -2.346 0.556 3.712 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.115 0.534 4.413 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.498 1.910 5.597 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.992 2.694 4.114 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.330 4.980 3.514 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.441 4.630 6.368 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.390 6.139 4.609 1.00 0.00 H new ATOM 112 N ARG A 8 -4.332 2.243 1.674 1.00 0.00 N ATOM 113 CA ARG A 8 -4.900 2.754 0.429 1.00 0.00 C ATOM 114 C ARG A 8 -4.957 1.658 -0.631 1.00 0.00 C ATOM 115 O ARG A 8 -4.189 0.696 -0.584 1.00 0.00 O ATOM 116 CB ARG A 8 -4.088 3.942 -0.098 1.00 0.00 C ATOM 117 CG ARG A 8 -3.777 4.974 0.959 1.00 0.00 C ATOM 118 CD ARG A 8 -3.669 6.377 0.391 1.00 0.00 C ATOM 119 NE ARG A 8 -2.962 6.432 -0.888 1.00 0.00 N ATOM 120 CZ ARG A 8 -1.917 7.220 -1.135 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.406 7.986 -0.175 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.384 7.242 -2.349 1.00 0.00 N ATOM 0 H ARG A 8 -3.348 2.470 1.815 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.914 3.091 0.643 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.153 3.574 -0.522 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.640 4.418 -0.909 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.556 4.954 1.722 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.841 4.713 1.452 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.671 6.787 0.262 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.154 7.014 1.110 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.291 5.827 -1.641 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.815 7.973 0.760 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.606 8.586 -0.373 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.774 6.657 -3.088 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.584 7.844 -2.544 1.00 0.00 H new ATOM 136 N PRO A 9 -5.893 1.781 -1.583 1.00 0.00 N ATOM 137 CA PRO A 9 -6.028 0.844 -2.689 1.00 0.00 C ATOM 138 C PRO A 9 -5.220 1.267 -3.917 1.00 0.00 C ATOM 139 O PRO A 9 -5.064 0.502 -4.870 1.00 0.00 O ATOM 140 CB PRO A 9 -7.524 0.906 -2.986 1.00 0.00 C ATOM 141 CG PRO A 9 -7.934 2.302 -2.637 1.00 0.00 C ATOM 142 CD PRO A 9 -6.920 2.835 -1.645 1.00 0.00 C ATOM 0 HA PRO A 9 -5.656 -0.151 -2.443 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.727 0.686 -4.034 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.074 0.174 -2.394 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.965 2.928 -3.529 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.935 2.312 -2.206 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.498 3.784 -1.976 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.371 3.010 -0.668 1.00 0.00 H new ATOM 150 N ASP A 10 -4.714 2.492 -3.885 1.00 0.00 N ATOM 151 CA ASP A 10 -3.991 3.053 -5.012 1.00 0.00 C ATOM 152 C ASP A 10 -2.487 2.901 -4.833 1.00 0.00 C ATOM 153 O ASP A 10 -1.734 2.925 -5.809 1.00 0.00 O ATOM 154 CB ASP A 10 -4.331 4.536 -5.162 1.00 0.00 C ATOM 155 CG ASP A 10 -3.746 5.371 -4.041 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.230 5.254 -2.898 1.00 0.00 O ATOM 157 OD2 ASP A 10 -2.792 6.136 -4.295 1.00 0.00 O ATOM 0 H ASP A 10 -4.793 3.118 -3.084 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.292 2.509 -5.907 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.954 4.899 -6.118 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.414 4.659 -5.178 1.00 0.00 H new ATOM 162 N TRP A 11 -2.052 2.745 -3.592 1.00 0.00 N ATOM 163 CA TRP A 11 -0.628 2.694 -3.300 1.00 0.00 C ATOM 164 C TRP A 11 -0.164 1.242 -3.088 1.00 0.00 C ATOM 165 O TRP A 11 -0.989 0.343 -2.895 1.00 0.00 O ATOM 166 CB TRP A 11 -0.306 3.629 -2.106 1.00 0.00 C ATOM 167 CG TRP A 11 -0.673 3.136 -0.737 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.309 1.981 -0.402 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.422 3.822 0.495 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.464 1.905 0.954 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.921 3.018 1.530 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.182 5.038 0.821 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.837 3.388 2.869 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.266 5.404 2.150 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.240 4.581 3.159 1.00 0.00 C ATOM 0 H TRP A 11 -2.659 2.652 -2.777 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.060 3.063 -4.154 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.764 3.835 -2.116 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.815 4.578 -2.272 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.643 1.233 -1.105 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.914 1.139 1.456 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.576 5.681 0.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.230 2.754 3.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.731 6.343 2.414 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.157 4.895 4.189 1.00 0.00 H new ATOM 186 N PRO A 12 1.156 0.982 -3.163 1.00 0.00 N ATOM 187 CA PRO A 12 1.708 -0.368 -3.008 1.00 0.00 C ATOM 188 C PRO A 12 1.812 -0.787 -1.545 1.00 0.00 C ATOM 189 O PRO A 12 1.263 -0.134 -0.665 1.00 0.00 O ATOM 190 CB PRO A 12 3.101 -0.231 -3.608 1.00 0.00 C ATOM 191 CG PRO A 12 3.482 1.173 -3.300 1.00 0.00 C ATOM 192 CD PRO A 12 2.216 1.979 -3.410 1.00 0.00 C ATOM 0 HA PRO A 12 1.083 -1.126 -3.481 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.799 -0.941 -3.165 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.094 -0.418 -4.682 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.909 1.251 -2.300 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.237 1.535 -3.998 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.188 2.786 -2.678 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.115 2.438 -4.394 1.00 0.00 H new ATOM 200 N CYS A 13 2.535 -1.871 -1.283 1.00 0.00 N ATOM 201 CA CYS A 13 2.721 -2.345 0.085 1.00 0.00 C ATOM 202 C CYS A 13 4.090 -1.932 0.627 1.00 0.00 C ATOM 203 O CYS A 13 4.593 -2.517 1.585 1.00 0.00 O ATOM 204 CB CYS A 13 2.564 -3.861 0.154 1.00 0.00 C ATOM 205 SG CYS A 13 3.836 -4.787 -0.758 1.00 0.00 S ATOM 0 H CYS A 13 2.999 -2.435 -1.995 1.00 0.00 H new ATOM 0 HA CYS A 13 1.953 -1.884 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.586 -4.170 1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.583 -4.131 -0.238 1.00 0.00 H new ATOM 210 N TRP A 14 4.678 -0.908 0.019 1.00 0.00 N ATOM 211 CA TRP A 14 5.997 -0.430 0.423 1.00 0.00 C ATOM 212 C TRP A 14 6.062 1.095 0.381 1.00 0.00 C ATOM 213 O TRP A 14 6.451 1.720 1.362 1.00 0.00 O ATOM 214 CB TRP A 14 7.092 -1.049 -0.459 1.00 0.00 C ATOM 215 CG TRP A 14 6.778 -1.024 -1.926 1.00 0.00 C ATOM 216 CD1 TRP A 14 6.078 -1.963 -2.622 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.143 -0.013 -2.876 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.989 -1.604 -3.941 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.630 -0.412 -4.122 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.846 1.189 -2.792 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.801 0.344 -5.274 1.00 0.00 C ATOM 222 CZ3 TRP A 14 8.010 1.942 -3.933 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.490 1.517 -5.159 1.00 0.00 C ATOM 0 H TRP A 14 4.262 -0.392 -0.756 1.00 0.00 H new ATOM 0 HA TRP A 14 6.171 -0.744 1.452 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.027 -0.515 -0.288 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.253 -2.082 -0.150 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.655 -2.860 -2.196 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.520 -2.141 -4.670 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.254 1.523 -1.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.404 0.017 -6.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.549 2.876 -3.880 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.637 2.131 -6.035 1.00 0.00 H new ATOM 234 N TYR A 15 5.647 1.662 -0.765 1.00 0.00 N ATOM 235 CA TYR A 15 5.605 3.118 -1.018 1.00 0.00 C ATOM 236 C TYR A 15 6.758 3.878 -0.361 1.00 0.00 C ATOM 237 O TYR A 15 6.660 4.357 0.768 1.00 0.00 O ATOM 238 CB TYR A 15 4.249 3.721 -0.621 1.00 0.00 C ATOM 239 CG TYR A 15 3.721 3.209 0.694 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.925 3.897 1.882 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.044 2.005 0.742 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.473 3.390 3.082 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.584 1.495 1.930 1.00 0.00 C ATOM 244 CZ TYR A 15 2.797 2.187 3.102 1.00 0.00 C ATOM 245 OH TYR A 15 2.339 1.676 4.298 1.00 0.00 O ATOM 0 H TYR A 15 5.324 1.111 -1.560 1.00 0.00 H new ATOM 0 HA TYR A 15 5.731 3.237 -2.094 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.345 4.805 -0.566 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.522 3.505 -1.404 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.445 4.843 1.866 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.874 1.456 -0.172 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.647 3.931 4.000 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.056 0.553 1.946 1.00 0.00 H new ATOM 0 HH TYR A 15 1.884 0.823 4.137 1.00 0.00 H new ATOM 255 N ARG A 16 7.845 4.007 -1.099 1.00 0.00 N ATOM 256 CA ARG A 16 9.063 4.595 -0.563 1.00 0.00 C ATOM 257 C ARG A 16 9.492 5.800 -1.390 1.00 0.00 C ATOM 258 O ARG A 16 9.057 5.960 -2.532 1.00 0.00 O ATOM 259 CB ARG A 16 10.170 3.548 -0.550 1.00 0.00 C ATOM 260 CG ARG A 16 9.834 2.323 0.281 1.00 0.00 C ATOM 261 CD ARG A 16 10.611 1.112 -0.208 1.00 0.00 C ATOM 262 NE ARG A 16 10.372 -0.076 0.606 1.00 0.00 N ATOM 263 CZ ARG A 16 10.677 -1.310 0.208 1.00 0.00 C ATOM 264 NH1 ARG A 16 11.204 -1.509 -0.997 1.00 0.00 N ATOM 265 NH2 ARG A 16 10.444 -2.344 1.006 1.00 0.00 N ATOM 0 H ARG A 16 7.911 3.713 -2.073 1.00 0.00 H new ATOM 0 HA ARG A 16 8.870 4.933 0.455 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.377 3.237 -1.574 1.00 0.00 H new ATOM 0 HB3 ARG A 16 11.083 4.001 -0.163 1.00 0.00 H new ATOM 0 HG2 ARG A 16 10.068 2.513 1.329 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.764 2.122 0.225 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.335 0.901 -1.241 1.00 0.00 H new ATOM 0 HD3 ARG A 16 11.676 1.343 -0.203 1.00 0.00 H new ATOM 0 HE ARG A 16 9.950 0.045 1.527 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.375 -0.717 -1.616 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.438 -2.454 -1.302 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.030 -2.195 1.926 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.678 -3.288 0.699 1.00 0.00 H new TER 279 ARG A 16