USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (0 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 Single : A 1 GLU N :NH3+ -159:sc=-0.00735 (180deg=-0.658) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.263 X(o=-0.26,f=-0.058) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.885 -2.100 -0.969 1.00 0.00 N ATOM 8 CA GLU A 1 -14.174 -0.657 -1.183 1.00 0.00 C ATOM 9 C GLU A 1 -12.941 0.271 -0.893 1.00 0.00 C ATOM 10 O GLU A 1 -11.780 -0.128 -1.044 1.00 0.00 O ATOM 11 CB GLU A 1 -15.461 -0.350 -0.339 1.00 0.00 C ATOM 12 CG GLU A 1 -16.812 -0.924 -0.823 1.00 0.00 C ATOM 13 CD GLU A 1 -17.062 -2.408 -0.529 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.985 -3.290 -1.383 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.378 -2.630 0.787 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.575 -2.674 -1.495 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.926 -2.316 -1.307 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.952 -2.321 0.045 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.367 -0.434 -2.232 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.289 -0.715 0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.565 0.733 -0.274 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.614 -0.344 -0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.883 -0.772 -1.900 1.00 0.00 H new ATOM 23 N SER A 2 -13.209 1.528 -0.486 1.00 0.00 N ATOM 24 CA SER A 2 -12.183 2.547 -0.120 1.00 0.00 C ATOM 25 C SER A 2 -11.137 2.071 0.907 1.00 0.00 C ATOM 26 O SER A 2 -9.944 2.314 0.727 1.00 0.00 O ATOM 27 CB SER A 2 -12.900 3.814 0.358 1.00 0.00 C ATOM 28 OG SER A 2 -12.031 4.942 0.350 1.00 0.00 O ATOM 0 H SER A 2 -14.163 1.879 -0.398 1.00 0.00 H new ATOM 0 HA SER A 2 -11.599 2.749 -1.018 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.759 4.011 -0.284 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.284 3.657 1.366 1.00 0.00 H new ATOM 0 HG SER A 2 -12.520 5.734 0.659 1.00 0.00 H new ATOM 34 N ALA A 3 -11.615 1.407 1.974 1.00 0.00 N ATOM 35 CA ALA A 3 -10.726 0.828 3.021 1.00 0.00 C ATOM 36 C ALA A 3 -9.984 -0.520 2.714 1.00 0.00 C ATOM 37 O ALA A 3 -9.409 -1.185 3.580 1.00 0.00 O ATOM 38 CB ALA A 3 -11.513 0.754 4.327 1.00 0.00 C ATOM 0 H ALA A 3 -12.609 1.253 2.142 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.881 1.514 3.077 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.881 0.333 5.109 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.831 1.755 4.618 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.390 0.121 4.188 1.00 0.00 H new ATOM 44 N LYS A 4 -10.043 -0.858 1.436 1.00 0.00 N ATOM 45 CA LYS A 4 -9.419 -2.005 0.746 1.00 0.00 C ATOM 46 C LYS A 4 -8.909 -1.621 -0.708 1.00 0.00 C ATOM 47 O LYS A 4 -8.703 -2.468 -1.580 1.00 0.00 O ATOM 48 CB LYS A 4 -10.342 -3.249 0.731 1.00 0.00 C ATOM 49 CG LYS A 4 -10.616 -3.973 2.071 1.00 0.00 C ATOM 50 CD LYS A 4 -9.396 -4.602 2.783 1.00 0.00 C ATOM 51 CE LYS A 4 -8.751 -5.782 2.030 1.00 0.00 C ATOM 52 NZ LYS A 4 -7.637 -6.367 2.797 1.00 0.00 N ATOM 0 H LYS A 4 -10.578 -0.288 0.781 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.537 -2.278 1.326 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.302 -2.946 0.314 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.910 -3.975 0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.079 -3.261 2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.347 -4.761 1.889 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.642 -3.829 2.934 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.705 -4.944 3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.503 -6.547 1.838 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.387 -5.441 1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.225 -7.158 2.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.909 -5.642 2.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.990 -6.714 3.712 1.00 0.00 H new ATOM 65 N HIS A 5 -8.714 -0.310 -0.916 1.00 0.00 N ATOM 66 CA HIS A 5 -8.190 0.369 -2.121 1.00 0.00 C ATOM 67 C HIS A 5 -7.062 1.300 -1.594 1.00 0.00 C ATOM 68 O HIS A 5 -5.966 1.277 -2.157 1.00 0.00 O ATOM 69 CB HIS A 5 -9.242 1.118 -2.976 1.00 0.00 C ATOM 70 CG HIS A 5 -10.156 0.244 -3.833 1.00 0.00 C ATOM 71 ND1 HIS A 5 -11.445 0.626 -4.197 1.00 0.00 N ATOM 72 CD2 HIS A 5 -9.786 -0.942 -4.496 1.00 0.00 C ATOM 73 CE1 HIS A 5 -11.743 -0.405 -5.053 1.00 0.00 C ATOM 74 NE2 HIS A 5 -10.820 -1.387 -5.295 1.00 0.00 N ATOM 0 H HIS A 5 -8.937 0.365 -0.184 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.825 -0.370 -2.834 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.864 1.715 -2.309 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.719 1.814 -3.632 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.830 -1.433 -4.394 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.708 -0.442 -5.537 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.879 -2.211 -5.894 1.00 0.00 H new ATOM 82 N MET A 6 -7.317 2.141 -0.556 1.00 0.00 N ATOM 83 CA MET A 6 -6.313 3.017 0.080 1.00 0.00 C ATOM 84 C MET A 6 -5.392 2.069 0.880 1.00 0.00 C ATOM 85 O MET A 6 -4.190 2.138 0.667 1.00 0.00 O ATOM 86 CB MET A 6 -6.922 4.158 0.940 1.00 0.00 C ATOM 87 CG MET A 6 -8.087 4.925 0.288 1.00 0.00 C ATOM 88 SD MET A 6 -8.049 6.682 0.732 1.00 0.00 S ATOM 89 CE MET A 6 -6.883 7.344 -0.476 1.00 0.00 C ATOM 0 H MET A 6 -8.243 2.226 -0.136 1.00 0.00 H new ATOM 0 HA MET A 6 -5.754 3.572 -0.673 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.270 3.734 1.882 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.132 4.869 1.183 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.033 4.820 -0.796 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.035 4.488 0.604 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.765 8.416 -0.318 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.918 6.851 -0.358 1.00 0.00 H new ATOM 0 HE3 MET A 6 -7.261 7.165 -1.483 1.00 0.00 H new ATOM 99 N PHE A 7 -5.929 1.182 1.749 1.00 0.00 N ATOM 100 CA PHE A 7 -5.144 0.179 2.508 1.00 0.00 C ATOM 101 C PHE A 7 -4.403 -0.818 1.565 1.00 0.00 C ATOM 102 O PHE A 7 -3.308 -1.261 1.912 1.00 0.00 O ATOM 103 CB PHE A 7 -6.098 -0.558 3.473 1.00 0.00 C ATOM 104 CG PHE A 7 -6.283 0.133 4.826 1.00 0.00 C ATOM 105 CD1 PHE A 7 -7.292 1.086 4.996 1.00 0.00 C ATOM 106 CD2 PHE A 7 -5.425 -0.161 5.888 1.00 0.00 C ATOM 107 CE1 PHE A 7 -7.441 1.737 6.215 1.00 0.00 C ATOM 108 CE2 PHE A 7 -5.574 0.493 7.107 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.582 1.442 7.273 1.00 0.00 C ATOM 0 H PHE A 7 -6.929 1.141 1.945 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.366 0.688 3.077 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.072 -0.661 2.994 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.718 -1.566 3.642 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.958 1.317 4.178 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.645 -0.897 5.763 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.222 2.472 6.343 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.908 0.265 7.926 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.697 1.948 8.220 1.00 0.00 H new ATOM 119 N ASP A 8 -5.002 -1.168 0.398 1.00 0.00 N ATOM 120 CA ASP A 8 -4.357 -2.063 -0.612 1.00 0.00 C ATOM 121 C ASP A 8 -3.096 -1.348 -1.192 1.00 0.00 C ATOM 122 O ASP A 8 -2.017 -1.945 -1.231 1.00 0.00 O ATOM 123 CB ASP A 8 -5.377 -2.399 -1.724 1.00 0.00 C ATOM 124 CG ASP A 8 -4.976 -3.552 -2.654 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.221 -4.733 -2.413 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.316 -3.110 -3.773 1.00 0.00 O ATOM 0 H ASP A 8 -5.932 -0.846 0.128 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.041 -2.998 -0.149 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.331 -2.645 -1.257 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.539 -1.506 -2.328 1.00 0.00 H new ATOM 132 N ARG A 9 -3.265 -0.068 -1.620 1.00 0.00 N ATOM 133 CA ARG A 9 -2.165 0.783 -2.142 1.00 0.00 C ATOM 134 C ARG A 9 -1.114 1.030 -1.041 1.00 0.00 C ATOM 135 O ARG A 9 0.041 0.653 -1.230 1.00 0.00 O ATOM 136 CB ARG A 9 -2.677 2.111 -2.741 1.00 0.00 C ATOM 137 CG ARG A 9 -3.376 1.961 -4.114 1.00 0.00 C ATOM 138 CD ARG A 9 -3.975 3.261 -4.692 1.00 0.00 C ATOM 139 NE ARG A 9 -5.190 3.701 -3.963 1.00 0.00 N ATOM 140 CZ ARG A 9 -5.944 4.764 -4.299 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.684 5.566 -5.330 1.00 0.00 N ATOM 142 NH2 ARG A 9 -7.007 5.026 -3.560 1.00 0.00 N ATOM 0 H ARG A 9 -4.170 0.402 -1.612 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.693 0.242 -2.962 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.374 2.568 -2.039 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.836 2.797 -2.847 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.656 1.563 -4.829 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.173 1.223 -4.019 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.225 4.051 -4.652 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.221 3.108 -5.743 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.475 3.158 -3.148 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.871 5.390 -5.920 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.298 6.356 -5.529 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.234 4.431 -2.764 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.601 5.824 -3.786 1.00 0.00 H new ATOM 155 N ILE A 10 -1.513 1.600 0.112 1.00 0.00 N ATOM 156 CA ILE A 10 -0.626 1.845 1.297 1.00 0.00 C ATOM 157 C ILE A 10 0.238 0.594 1.679 1.00 0.00 C ATOM 158 O ILE A 10 1.434 0.722 1.953 1.00 0.00 O ATOM 159 CB ILE A 10 -1.564 2.395 2.416 1.00 0.00 C ATOM 160 CG1 ILE A 10 -2.004 3.849 2.094 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.061 2.266 3.864 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.242 4.332 2.845 1.00 0.00 C ATOM 0 H ILE A 10 -2.472 1.913 0.263 1.00 0.00 H new ATOM 0 HA ILE A 10 0.150 2.582 1.090 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.425 1.727 2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.176 4.521 2.320 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.194 3.926 1.024 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.802 2.684 4.545 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.902 1.214 4.102 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.122 2.808 3.973 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.468 5.357 2.552 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.089 3.690 2.602 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.054 4.294 3.918 1.00 0.00 H new ATOM 174 N GLY A 11 -0.409 -0.588 1.671 1.00 0.00 N ATOM 175 CA GLY A 11 0.239 -1.890 1.936 1.00 0.00 C ATOM 176 C GLY A 11 1.394 -2.312 0.987 1.00 0.00 C ATOM 177 O GLY A 11 2.157 -3.215 1.330 1.00 0.00 O ATOM 0 H GLY A 11 -1.407 -0.668 1.478 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.627 -1.874 2.954 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.528 -2.663 1.900 1.00 0.00 H new ATOM 181 N LYS A 12 1.434 -1.726 -0.222 1.00 0.00 N ATOM 182 CA LYS A 12 2.487 -1.933 -1.247 1.00 0.00 C ATOM 183 C LYS A 12 2.866 -0.612 -2.011 1.00 0.00 C ATOM 184 O LYS A 12 3.126 -0.610 -3.217 1.00 0.00 O ATOM 185 CB LYS A 12 2.214 -3.171 -2.148 1.00 0.00 C ATOM 186 CG LYS A 12 0.950 -3.110 -3.043 1.00 0.00 C ATOM 187 CD LYS A 12 0.715 -4.359 -3.923 1.00 0.00 C ATOM 188 CE LYS A 12 1.722 -4.608 -5.068 1.00 0.00 C ATOM 189 NZ LYS A 12 1.666 -3.585 -6.130 1.00 0.00 N ATOM 0 H LYS A 12 0.713 -1.073 -0.529 1.00 0.00 H new ATOM 0 HA LYS A 12 3.402 -2.194 -0.715 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.081 -3.322 -2.792 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.136 -4.049 -1.507 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.078 -2.963 -2.406 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.023 -2.236 -3.690 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.715 -5.235 -3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.282 -4.285 -4.358 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.730 -4.638 -4.655 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.528 -5.587 -5.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.365 -3.810 -6.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.714 -3.571 -6.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.879 -2.651 -5.724 1.00 0.00 H new ATOM 202 N ASP A 13 2.950 0.502 -1.255 1.00 0.00 N ATOM 203 CA ASP A 13 3.342 1.852 -1.725 1.00 0.00 C ATOM 204 C ASP A 13 4.383 2.269 -0.703 1.00 0.00 C ATOM 205 O ASP A 13 5.519 2.509 -1.113 1.00 0.00 O ATOM 206 CB ASP A 13 2.168 2.817 -1.900 1.00 0.00 C ATOM 207 CG ASP A 13 2.452 4.040 -2.777 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.229 4.071 -3.987 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.981 5.082 -2.060 1.00 0.00 O ATOM 0 H ASP A 13 2.738 0.488 -0.257 1.00 0.00 H new ATOM 0 HA ASP A 13 3.742 1.858 -2.739 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.329 2.269 -2.330 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.852 3.162 -0.915 1.00 0.00 H new ATOM 215 N VAL A 14 3.997 2.459 0.578 1.00 0.00 N ATOM 216 CA VAL A 14 5.001 2.778 1.633 1.00 0.00 C ATOM 217 C VAL A 14 5.322 1.515 2.514 1.00 0.00 C ATOM 218 O VAL A 14 5.424 1.479 3.742 1.00 0.00 O ATOM 219 CB VAL A 14 4.733 4.092 2.378 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.709 5.258 1.379 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.461 4.044 3.242 1.00 0.00 C ATOM 0 H VAL A 14 3.033 2.401 0.906 1.00 0.00 H new ATOM 0 HA VAL A 14 5.943 3.013 1.138 1.00 0.00 H new ATOM 0 HB VAL A 14 5.551 4.249 3.082 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.518 6.190 1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.671 5.321 0.870 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.921 5.092 0.645 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.326 5.002 3.744 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.598 3.841 2.608 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.557 3.255 3.987 1.00 0.00 H new ATOM 231 N TYR A 15 5.542 0.509 1.687 1.00 0.00 N ATOM 232 CA TYR A 15 5.935 -0.874 1.955 1.00 0.00 C ATOM 233 C TYR A 15 6.870 -1.190 0.755 1.00 0.00 C ATOM 234 O TYR A 15 7.936 -1.765 0.988 1.00 0.00 O ATOM 235 CB TYR A 15 4.771 -1.850 2.186 1.00 0.00 C ATOM 236 CG TYR A 15 5.236 -3.292 2.441 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.734 -3.651 3.697 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.275 -4.221 1.394 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.246 -4.928 3.911 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.788 -5.497 1.610 1.00 0.00 C ATOM 241 CZ TYR A 15 6.270 -5.853 2.869 1.00 0.00 C ATOM 242 OH TYR A 15 6.790 -7.106 3.075 1.00 0.00 O ATOM 0 H TYR A 15 5.437 0.656 0.683 1.00 0.00 H new ATOM 0 HA TYR A 15 6.440 -1.001 2.913 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.182 -1.509 3.037 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.114 -1.835 1.317 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.722 -2.935 4.505 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.906 -3.947 0.417 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.625 -5.202 4.885 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.813 -6.212 0.801 1.00 0.00 H new ATOM 0 HH TYR A 15 6.729 -7.626 2.246 1.00 0.00 H new ATOM 252 N ASP A 16 6.469 -0.906 -0.515 1.00 0.00 N ATOM 253 CA ASP A 16 7.354 -1.118 -1.676 1.00 0.00 C ATOM 254 C ASP A 16 8.434 0.001 -1.723 1.00 0.00 C ATOM 255 O ASP A 16 9.571 -0.319 -2.079 1.00 0.00 O ATOM 256 CB ASP A 16 6.550 -1.355 -2.961 1.00 0.00 C ATOM 257 CG ASP A 16 7.363 -1.885 -4.149 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.830 -1.161 -5.027 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.508 -3.249 -4.111 1.00 0.00 O ATOM 0 H ASP A 16 5.549 -0.535 -0.751 1.00 0.00 H new ATOM 0 HA ASP A 16 7.917 -2.045 -1.570 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.749 -2.062 -2.745 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.077 -0.417 -3.254 1.00 0.00 H new ATOM 265 N LYS A 17 8.119 1.278 -1.383 1.00 0.00 N ATOM 266 CA LYS A 17 9.130 2.360 -1.338 1.00 0.00 C ATOM 267 C LYS A 17 10.142 2.120 -0.155 1.00 0.00 C ATOM 268 O LYS A 17 11.290 2.561 -0.267 1.00 0.00 O ATOM 269 CB LYS A 17 8.410 3.737 -1.292 1.00 0.00 C ATOM 270 CG LYS A 17 9.291 5.000 -1.454 1.00 0.00 C ATOM 271 CD LYS A 17 9.784 5.621 -0.130 1.00 0.00 C ATOM 272 CE LYS A 17 10.646 6.877 -0.351 1.00 0.00 C ATOM 273 NZ LYS A 17 11.096 7.455 0.927 1.00 0.00 N ATOM 0 H LYS A 17 7.176 1.580 -1.137 1.00 0.00 H new ATOM 0 HA LYS A 17 9.737 2.356 -2.243 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.654 3.749 -2.077 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.884 3.812 -0.341 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.158 4.745 -2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.725 5.752 -2.003 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.924 5.879 0.488 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.363 4.880 0.422 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.512 6.622 -0.961 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.073 7.620 -0.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.674 8.299 0.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.269 7.720 1.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.663 6.754 1.444 1.00 0.00 H new ATOM 286 N VAL A 18 9.743 1.418 0.946 1.00 0.00 N ATOM 287 CA VAL A 18 10.619 1.092 2.090 1.00 0.00 C ATOM 288 C VAL A 18 11.554 -0.100 1.772 1.00 0.00 C ATOM 289 O VAL A 18 12.773 0.008 1.941 1.00 0.00 O ATOM 290 CB VAL A 18 9.866 0.987 3.453 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.814 2.089 3.716 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.273 -0.376 3.855 1.00 0.00 C ATOM 0 H VAL A 18 8.793 1.063 1.056 1.00 0.00 H new ATOM 0 HA VAL A 18 11.275 1.950 2.238 1.00 0.00 H new ATOM 0 HB VAL A 18 10.726 1.142 4.105 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.350 1.924 4.688 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.299 3.065 3.707 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.050 2.056 2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.783 -0.288 4.825 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.545 -0.691 3.107 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.071 -1.116 3.918 1.00 0.00 H new ATOM 302 N LYS A 19 10.961 -1.221 1.317 1.00 0.00 N ATOM 303 CA LYS A 19 11.713 -2.438 0.904 1.00 0.00 C ATOM 304 C LYS A 19 12.728 -2.175 -0.276 1.00 0.00 C ATOM 305 O LYS A 19 13.679 -2.944 -0.442 1.00 0.00 O ATOM 306 CB LYS A 19 10.667 -3.549 0.596 1.00 0.00 C ATOM 307 CG LYS A 19 11.204 -4.985 0.375 1.00 0.00 C ATOM 308 CD LYS A 19 11.433 -5.370 -1.102 1.00 0.00 C ATOM 309 CE LYS A 19 11.975 -6.801 -1.263 1.00 0.00 C ATOM 310 NZ LYS A 19 12.175 -7.147 -2.681 1.00 0.00 N ATOM 0 H LYS A 19 9.950 -1.316 1.223 1.00 0.00 H new ATOM 0 HA LYS A 19 12.362 -2.766 1.716 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.953 -3.578 1.419 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.114 -3.254 -0.296 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.145 -5.093 0.914 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.501 -5.692 0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.494 -5.278 -1.648 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.134 -4.667 -1.552 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.920 -6.896 -0.728 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.280 -7.508 -0.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.541 -8.118 -2.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.268 -7.080 -3.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.857 -6.487 -3.106 1.00 0.00 H new