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= -1.87! C(o=-1.9!,f=-2.1!) USER MOD Single : A 7 HIS : no HD1:sc= -0.356 X(o=-0.36,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.042 -1.746 -8.781 1.00 0.00 N ATOM 2 CA PRO A 1 0.022 -1.907 -7.770 1.00 0.00 C ATOM 3 C PRO A 1 -0.220 -3.164 -6.954 1.00 0.00 C ATOM 4 O PRO A 1 -1.316 -3.719 -6.979 1.00 0.00 O ATOM 5 CB PRO A 1 0.036 -0.687 -6.864 1.00 0.00 C ATOM 6 CG PRO A 1 -0.883 0.264 -7.550 1.00 0.00 C ATOM 7 CD PRO A 1 -1.842 -0.587 -8.346 1.00 0.00 C ATOM 0 H2 PRO A 1 -1.618 -2.585 -8.842 1.00 0.00 H new ATOM 0 H3 PRO A 1 -0.645 -1.589 -9.707 1.00 0.00 H new ATOM 0 HA PRO A 1 0.987 -2.000 -8.268 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -0.312 -0.928 -5.860 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.039 -0.273 -6.763 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -1.416 0.881 -6.827 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.330 0.941 -8.201 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -2.692 -0.898 -7.739 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -2.242 -0.040 -9.199 1.00 0.00 H new ATOM 17 N SER A 2 0.802 -3.609 -6.242 1.00 0.00 N ATOM 18 CA SER A 2 0.692 -4.788 -5.401 1.00 0.00 C ATOM 19 C SER A 2 -0.118 -4.475 -4.151 1.00 0.00 C ATOM 20 O SER A 2 0.418 -3.985 -3.151 1.00 0.00 O ATOM 21 CB SER A 2 2.085 -5.292 -5.027 1.00 0.00 C ATOM 22 OG SER A 2 2.792 -5.709 -6.183 1.00 0.00 O ATOM 0 H SER A 2 1.722 -3.168 -6.230 1.00 0.00 H new ATOM 0 HA SER A 2 0.174 -5.571 -5.955 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.639 -4.502 -4.520 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.001 -6.123 -4.326 1.00 0.00 H new ATOM 0 HG SER A 2 3.682 -6.027 -5.925 1.00 0.00 H new ATOM 28 N ILE A 3 -1.415 -4.736 -4.225 1.00 0.00 N ATOM 29 CA ILE A 3 -2.305 -4.461 -3.116 1.00 0.00 C ATOM 30 C ILE A 3 -2.317 -5.640 -2.163 1.00 0.00 C ATOM 31 O ILE A 3 -3.060 -6.606 -2.349 1.00 0.00 O ATOM 32 CB ILE A 3 -3.742 -4.175 -3.588 1.00 0.00 C ATOM 33 CG1 ILE A 3 -3.741 -3.159 -4.733 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.574 -3.656 -2.426 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.095 -2.970 -5.379 1.00 0.00 C ATOM 0 H ILE A 3 -1.871 -5.138 -5.044 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.932 -3.570 -2.610 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.181 -5.103 -3.954 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.392 -2.198 -4.354 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.028 -3.481 -5.492 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.590 -3.456 -2.767 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.598 -4.404 -1.633 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.131 -2.736 -2.044 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.016 -2.236 -6.181 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.438 -3.920 -5.789 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.808 -2.618 -4.633 1.00 0.00 H new HETATM 47 N HCS A 4 -1.457 -5.575 -1.167 1.00 0.00 N HETATM 48 CA HCS A 4 -1.351 -6.647 -0.189 1.00 0.00 C HETATM 49 CB HCS A 4 0.036 -6.647 0.461 1.00 0.00 C HETATM 50 CG HCS A 4 1.160 -6.629 -0.568 1.00 0.00 C HETATM 51 SD HCS A 4 2.845 -6.758 0.110 1.00 0.00 S HETATM 52 C HCS A 4 -2.454 -6.511 0.853 1.00 0.00 C HETATM 53 O HCS A 4 -3.102 -7.489 1.211 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.004 -7.452 -1.266 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.088 -5.706 -1.143 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.477 -7.604 -0.695 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.129 -5.778 1.112 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.139 -7.530 1.092 1.00 0.00 H new HETATM 0 H HCS A 4 -0.664 -4.955 -1.332 1.00 0.00 H new ATOM 60 N HIS A 5 -2.648 -5.280 1.316 1.00 0.00 N ATOM 61 CA HIS A 5 -3.739 -4.921 2.225 1.00 0.00 C ATOM 62 C HIS A 5 -3.616 -3.447 2.582 1.00 0.00 C ATOM 63 O HIS A 5 -4.446 -2.634 2.186 1.00 0.00 O ATOM 64 CB HIS A 5 -3.789 -5.818 3.486 1.00 0.00 C ATOM 65 CG HIS A 5 -2.542 -5.868 4.318 1.00 0.00 C ATOM 66 ND1 HIS A 5 -2.431 -5.275 5.554 1.00 0.00 N ATOM 67 CD2 HIS A 5 -1.368 -6.493 4.099 1.00 0.00 C ATOM 68 CE1 HIS A 5 -1.242 -5.538 6.060 1.00 0.00 C ATOM 69 NE2 HIS A 5 -0.575 -6.278 5.197 1.00 0.00 N ATOM 0 H HIS A 5 -2.048 -4.493 1.070 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.686 -5.093 1.714 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.608 -5.474 4.118 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.032 -6.834 3.174 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.101 -7.060 3.219 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.876 -5.203 7.020 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.373 -6.632 5.325 1.00 0.00 H new ATOM 78 N VAL A 6 -2.537 -3.131 3.283 1.00 0.00 N ATOM 79 CA VAL A 6 -2.114 -1.756 3.578 1.00 0.00 C ATOM 80 C VAL A 6 -3.269 -0.855 4.068 1.00 0.00 C ATOM 81 O VAL A 6 -4.275 -1.329 4.599 1.00 0.00 O ATOM 82 CB VAL A 6 -1.453 -1.102 2.337 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.250 -0.272 2.740 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.041 -2.129 1.289 1.00 0.00 C ATOM 0 H VAL A 6 -1.912 -3.835 3.675 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.391 -1.838 4.389 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.207 -0.454 1.890 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.196 0.176 1.852 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.564 0.515 3.425 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.484 -0.910 3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.583 -1.620 0.441 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.324 -2.825 1.724 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.920 -2.677 0.952 1.00 0.00 H new ATOM 94 N HIS A 7 -3.077 0.453 3.928 1.00 0.00 N ATOM 95 CA HIS A 7 -4.105 1.440 4.240 1.00 0.00 C ATOM 96 C HIS A 7 -4.937 1.762 2.999 1.00 0.00 C ATOM 97 O HIS A 7 -6.158 1.616 3.005 1.00 0.00 O ATOM 98 CB HIS A 7 -3.440 2.708 4.786 1.00 0.00 C ATOM 99 CG HIS A 7 -4.354 3.884 4.941 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.142 4.085 6.045 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.581 4.936 4.120 1.00 0.00 C ATOM 102 CE1 HIS A 7 -5.818 5.208 5.900 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.494 5.748 4.740 1.00 0.00 N ATOM 0 H HIS A 7 -2.203 0.859 3.594 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.776 1.032 4.996 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.998 2.480 5.756 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.623 2.987 4.121 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.127 5.104 3.155 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.520 5.617 6.612 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.862 6.623 4.367 1.00 0.00 H new ATOM 112 N ARG A 8 -4.272 2.214 1.944 1.00 0.00 N ATOM 113 CA ARG A 8 -4.950 2.534 0.700 1.00 0.00 C ATOM 114 C ARG A 8 -5.094 1.299 -0.180 1.00 0.00 C ATOM 115 O ARG A 8 -4.358 0.326 -0.026 1.00 0.00 O ATOM 116 CB ARG A 8 -4.176 3.581 -0.091 1.00 0.00 C ATOM 117 CG ARG A 8 -3.889 4.871 0.646 1.00 0.00 C ATOM 118 CD ARG A 8 -3.436 5.924 -0.338 1.00 0.00 C ATOM 119 NE ARG A 8 -3.616 7.283 0.153 1.00 0.00 N ATOM 120 CZ ARG A 8 -3.955 8.302 -0.632 1.00 0.00 C ATOM 121 NH1 ARG A 8 -4.145 8.101 -1.935 1.00 0.00 N ATOM 122 NH2 ARG A 8 -4.096 9.518 -0.117 1.00 0.00 N ATOM 0 H ARG A 8 -3.264 2.367 1.927 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.934 2.918 0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.229 3.145 -0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.737 3.816 -0.995 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.783 5.209 1.171 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.119 4.708 1.400 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.383 5.765 -0.571 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.990 5.805 -1.269 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.475 7.462 1.147 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.031 7.167 -2.329 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.405 8.881 -2.539 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.944 9.670 0.880 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.356 10.300 -0.719 1.00 0.00 H new ATOM 136 N PRO A 9 -6.059 1.330 -1.104 1.00 0.00 N ATOM 137 CA PRO A 9 -6.199 0.334 -2.149 1.00 0.00 C ATOM 138 C PRO A 9 -5.536 0.790 -3.452 1.00 0.00 C ATOM 139 O PRO A 9 -5.474 0.047 -4.428 1.00 0.00 O ATOM 140 CB PRO A 9 -7.716 0.264 -2.307 1.00 0.00 C ATOM 141 CG PRO A 9 -8.195 1.653 -2.021 1.00 0.00 C ATOM 142 CD PRO A 9 -7.133 2.328 -1.178 1.00 0.00 C ATOM 0 HA PRO A 9 -5.727 -0.620 -1.911 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.995 -0.051 -3.312 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.153 -0.456 -1.615 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.357 2.203 -2.948 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.148 1.630 -1.493 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.787 3.255 -1.636 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.511 2.584 -0.188 1.00 0.00 H new ATOM 150 N ASP A 10 -5.056 2.029 -3.457 1.00 0.00 N ATOM 151 CA ASP A 10 -4.449 2.622 -4.639 1.00 0.00 C ATOM 152 C ASP A 10 -2.926 2.613 -4.556 1.00 0.00 C ATOM 153 O ASP A 10 -2.247 2.829 -5.562 1.00 0.00 O ATOM 154 CB ASP A 10 -4.948 4.058 -4.826 1.00 0.00 C ATOM 155 CG ASP A 10 -4.637 4.947 -3.634 1.00 0.00 C ATOM 156 OD1 ASP A 10 -5.373 4.869 -2.631 1.00 0.00 O ATOM 157 OD2 ASP A 10 -3.666 5.730 -3.700 1.00 0.00 O ATOM 0 H ASP A 10 -5.077 2.646 -2.645 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.744 2.018 -5.497 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.492 4.483 -5.720 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.025 4.045 -4.993 1.00 0.00 H new ATOM 162 N TRP A 11 -2.385 2.366 -3.367 1.00 0.00 N ATOM 163 CA TRP A 11 -0.941 2.345 -3.196 1.00 0.00 C ATOM 164 C TRP A 11 -0.459 0.924 -2.867 1.00 0.00 C ATOM 165 O TRP A 11 -1.265 0.067 -2.501 1.00 0.00 O ATOM 166 CB TRP A 11 -0.514 3.392 -2.137 1.00 0.00 C ATOM 167 CG TRP A 11 -0.753 3.047 -0.699 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.362 1.945 -0.182 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.374 3.855 0.418 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.380 2.018 1.183 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.775 3.179 1.578 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.273 5.085 0.543 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.552 3.692 2.851 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.495 5.595 1.807 1.00 0.00 C ATOM 175 CH2 TRP A 11 0.084 4.897 2.947 1.00 0.00 C ATOM 0 H TRP A 11 -2.919 2.180 -2.518 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.457 2.626 -4.131 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.551 3.587 -2.265 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.037 4.324 -2.353 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.771 1.133 -0.764 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.781 1.318 1.807 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.594 5.628 -0.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.871 3.156 3.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.993 6.547 1.917 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.273 5.319 3.923 1.00 0.00 H new ATOM 186 N PRO A 12 0.846 0.637 -3.030 1.00 0.00 N ATOM 187 CA PRO A 12 1.401 -0.694 -2.759 1.00 0.00 C ATOM 188 C PRO A 12 1.587 -0.961 -1.267 1.00 0.00 C ATOM 189 O PRO A 12 1.098 -0.215 -0.429 1.00 0.00 O ATOM 190 CB PRO A 12 2.758 -0.645 -3.456 1.00 0.00 C ATOM 191 CG PRO A 12 3.154 0.788 -3.383 1.00 0.00 C ATOM 192 CD PRO A 12 1.878 1.577 -3.502 1.00 0.00 C ATOM 0 HA PRO A 12 0.743 -1.489 -3.108 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.485 -1.285 -2.957 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.688 -0.987 -4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.661 1.005 -2.443 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.847 1.043 -4.185 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.907 2.480 -2.893 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.695 1.891 -4.530 1.00 0.00 H new ATOM 200 N CYS A 13 2.306 -2.030 -0.940 1.00 0.00 N ATOM 201 CA CYS A 13 2.572 -2.360 0.452 1.00 0.00 C ATOM 202 C CYS A 13 3.973 -1.905 0.865 1.00 0.00 C ATOM 203 O CYS A 13 4.524 -2.378 1.859 1.00 0.00 O ATOM 204 CB CYS A 13 2.410 -3.862 0.688 1.00 0.00 C ATOM 205 SG CYS A 13 3.591 -4.907 -0.214 1.00 0.00 S ATOM 0 H CYS A 13 2.712 -2.677 -1.616 1.00 0.00 H new ATOM 0 HA CYS A 13 1.846 -1.830 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.512 -4.061 1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.399 -4.153 0.404 1.00 0.00 H new ATOM 210 N TRP A 14 4.539 -0.973 0.105 1.00 0.00 N ATOM 211 CA TRP A 14 5.877 -0.464 0.387 1.00 0.00 C ATOM 212 C TRP A 14 5.964 1.041 0.136 1.00 0.00 C ATOM 213 O TRP A 14 6.447 1.772 0.990 1.00 0.00 O ATOM 214 CB TRP A 14 6.927 -1.211 -0.446 1.00 0.00 C ATOM 215 CG TRP A 14 6.572 -1.333 -1.898 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.829 -2.315 -2.471 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.929 -0.434 -2.953 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.716 -2.096 -3.820 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.379 -0.943 -4.140 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.662 0.751 -3.007 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.538 -0.306 -5.366 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.815 1.386 -4.219 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.254 0.857 -5.386 1.00 0.00 C ATOM 0 H TRP A 14 4.092 -0.555 -0.711 1.00 0.00 H new ATOM 0 HA TRP A 14 6.083 -0.639 1.443 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.883 -0.694 -0.357 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.065 -2.209 -0.030 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.391 -3.148 -1.941 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.218 -2.696 -4.478 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.103 1.164 -2.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.111 -0.716 -6.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.377 2.307 -4.269 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.390 1.379 -6.322 1.00 0.00 H new ATOM 234 N TYR A 15 5.483 1.471 -1.045 1.00 0.00 N ATOM 235 CA TYR A 15 5.438 2.891 -1.463 1.00 0.00 C ATOM 236 C TYR A 15 6.653 3.690 -0.987 1.00 0.00 C ATOM 237 O TYR A 15 6.625 4.350 0.050 1.00 0.00 O ATOM 238 CB TYR A 15 4.129 3.563 -1.022 1.00 0.00 C ATOM 239 CG TYR A 15 3.690 3.178 0.372 1.00 0.00 C ATOM 240 CD1 TYR A 15 4.044 3.933 1.483 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.944 2.031 0.569 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.661 3.550 2.753 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.556 1.641 1.827 1.00 0.00 C ATOM 244 CZ TYR A 15 2.917 2.402 2.921 1.00 0.00 C ATOM 245 OH TYR A 15 2.529 2.015 4.184 1.00 0.00 O ATOM 0 H TYR A 15 5.108 0.835 -1.749 1.00 0.00 H new ATOM 0 HA TYR A 15 5.472 2.890 -2.552 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.252 4.645 -1.069 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.340 3.301 -1.727 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.627 4.832 1.351 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.661 1.430 -0.283 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.942 4.146 3.609 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.971 0.743 1.960 1.00 0.00 H new ATOM 0 HH TYR A 15 2.010 1.185 4.127 1.00 0.00 H new ATOM 255 N ARG A 16 7.718 3.631 -1.762 1.00 0.00 N ATOM 256 CA ARG A 16 8.985 4.229 -1.372 1.00 0.00 C ATOM 257 C ARG A 16 9.549 5.077 -2.502 1.00 0.00 C ATOM 258 O ARG A 16 9.102 4.965 -3.646 1.00 0.00 O ATOM 259 CB ARG A 16 9.971 3.123 -1.004 1.00 0.00 C ATOM 260 CG ARG A 16 9.481 2.227 0.118 1.00 0.00 C ATOM 261 CD ARG A 16 10.343 0.986 0.253 1.00 0.00 C ATOM 262 NE ARG A 16 10.000 0.204 1.439 1.00 0.00 N ATOM 263 CZ ARG A 16 10.839 -0.632 2.044 1.00 0.00 C ATOM 264 NH1 ARG A 16 12.064 -0.814 1.566 1.00 0.00 N ATOM 265 NH2 ARG A 16 10.452 -1.295 3.124 1.00 0.00 N ATOM 0 H ARG A 16 7.733 3.172 -2.673 1.00 0.00 H new ATOM 0 HA ARG A 16 8.822 4.876 -0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.168 2.514 -1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.919 3.574 -0.711 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.488 2.781 1.057 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.448 1.935 -0.072 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.226 0.366 -0.636 1.00 0.00 H new ATOM 0 HD3 ARG A 16 11.392 1.278 0.303 1.00 0.00 H new ATOM 0 HE ARG A 16 9.062 0.305 1.826 1.00 0.00 H new ATOM 0 HH11 ARG A 16 12.366 -0.312 0.731 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.704 -1.456 2.034 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.510 -1.164 3.492 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.096 -1.936 3.587 1.00 0.00 H new TER 279 ARG A 16