USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 170 hydrogens (5 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 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= -0.184 X(o=-0.18,f=0) 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 ----------------------------------------------------------------- HETATM 1 C ACE A 1B -13.054 -2.817 -1.911 1.00 0.00 C HETATM 2 O ACE A 1B -12.977 -4.032 -1.732 1.00 0.00 O HETATM 3 CH3 ACE A 1B -12.385 -2.220 -3.162 1.00 0.00 C HETATM 0 H1 ACE A 1B -13.138 -1.725 -3.776 1.00 0.00 H new HETATM 0 H2 ACE A 1B -11.630 -1.495 -2.860 1.00 0.00 H new HETATM 0 H3 ACE A 1B -11.913 -3.017 -3.738 1.00 0.00 H new ATOM 7 N GLU A 1 -13.719 -2.094 -0.988 1.00 0.00 N ATOM 8 CA GLU A 1 -14.078 -0.655 -1.129 1.00 0.00 C ATOM 9 C GLU A 1 -12.876 0.308 -0.837 1.00 0.00 C ATOM 10 O GLU A 1 -11.708 -0.056 -1.000 1.00 0.00 O ATOM 11 CB GLU A 1 -15.332 -0.421 -0.218 1.00 0.00 C ATOM 12 CG GLU A 1 -16.680 -1.044 -0.642 1.00 0.00 C ATOM 13 CD GLU A 1 -16.856 -2.538 -0.349 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.784 -3.411 -1.214 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.101 -2.782 0.978 1.00 0.00 O ATOM 0 H GLU A 1 -14.031 -2.495 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.327 -0.413 -2.162 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.093 -0.796 0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.479 0.655 -0.127 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.481 -0.500 -0.142 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.808 -0.887 -1.713 1.00 0.00 H new ATOM 23 N SER A 2 -13.169 1.553 -0.411 1.00 0.00 N ATOM 24 CA SER A 2 -12.153 2.595 -0.082 1.00 0.00 C ATOM 25 C SER A 2 -11.096 2.154 0.948 1.00 0.00 C ATOM 26 O SER A 2 -9.905 2.390 0.746 1.00 0.00 O ATOM 27 CB SER A 2 -12.879 3.869 0.361 1.00 0.00 C ATOM 28 OG SER A 2 -12.017 5.001 0.322 1.00 0.00 O ATOM 0 H SER A 2 -14.128 1.876 -0.281 1.00 0.00 H new ATOM 0 HA SER A 2 -11.577 2.783 -0.988 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.739 4.043 -0.286 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.263 3.737 1.373 1.00 0.00 H new ATOM 0 HG SER A 2 -12.510 5.798 0.609 1.00 0.00 H new ATOM 34 N ALA A 3 -11.564 1.529 2.042 1.00 0.00 N ATOM 35 CA ALA A 3 -10.665 0.984 3.098 1.00 0.00 C ATOM 36 C ALA A 3 -9.959 -0.392 2.837 1.00 0.00 C ATOM 37 O ALA A 3 -9.404 -1.048 3.723 1.00 0.00 O ATOM 38 CB ALA A 3 -11.431 0.983 4.418 1.00 0.00 C ATOM 0 H ALA A 3 -12.557 1.384 2.227 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.806 1.655 3.111 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.793 0.588 5.209 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.728 2.002 4.667 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.320 0.359 4.323 1.00 0.00 H new ATOM 44 N LYS A 4 -10.015 -0.765 1.567 1.00 0.00 N ATOM 45 CA LYS A 4 -9.416 -1.951 0.923 1.00 0.00 C ATOM 46 C LYS A 4 -8.932 -1.646 -0.556 1.00 0.00 C ATOM 47 O LYS A 4 -8.780 -2.530 -1.402 1.00 0.00 O ATOM 48 CB LYS A 4 -10.389 -3.148 1.038 1.00 0.00 C ATOM 49 CG LYS A 4 -9.744 -4.544 0.905 1.00 0.00 C ATOM 50 CD LYS A 4 -10.774 -5.685 1.016 1.00 0.00 C ATOM 51 CE LYS A 4 -10.130 -7.078 0.893 1.00 0.00 C ATOM 52 NZ LYS A 4 -11.137 -8.149 1.002 1.00 0.00 N ATOM 0 H LYS A 4 -10.526 -0.200 0.888 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.504 -2.228 1.451 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.895 -3.091 2.002 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.155 -3.046 0.269 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.232 -4.614 -0.055 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.987 -4.666 1.680 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.291 -5.611 1.973 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.527 -5.567 0.237 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.614 -7.158 -0.064 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.378 -7.203 1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.670 -9.074 0.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.612 -8.086 1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.840 -8.043 0.243 1.00 0.00 H new ATOM 65 N HIS A 5 -8.706 -0.351 -0.820 1.00 0.00 N ATOM 66 CA HIS A 5 -8.196 0.265 -2.063 1.00 0.00 C ATOM 67 C HIS A 5 -7.060 1.225 -1.601 1.00 0.00 C ATOM 68 O HIS A 5 -5.984 1.199 -2.202 1.00 0.00 O ATOM 69 CB HIS A 5 -9.301 0.904 -2.932 1.00 0.00 C ATOM 70 CG HIS A 5 -8.772 1.378 -4.281 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.811 2.696 -4.724 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.133 0.551 -5.219 1.00 0.00 C ATOM 73 CE1 HIS A 5 -8.180 2.528 -5.931 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.743 1.289 -6.317 1.00 0.00 N ATOM 0 H HIS A 5 -8.890 0.358 -0.110 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.796 -0.475 -2.756 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.100 0.180 -3.091 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.738 1.748 -2.398 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.970 -0.510 -5.098 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.027 3.378 -6.580 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.267 0.996 -7.170 1.00 0.00 H new ATOM 82 N MET A 6 -7.296 2.098 -0.585 1.00 0.00 N ATOM 83 CA MET A 6 -6.283 3.003 -0.006 1.00 0.00 C ATOM 84 C MET A 6 -5.363 2.083 0.830 1.00 0.00 C ATOM 85 O MET A 6 -4.164 2.130 0.601 1.00 0.00 O ATOM 86 CB MET A 6 -6.878 4.192 0.794 1.00 0.00 C ATOM 87 CG MET A 6 -8.021 4.943 0.092 1.00 0.00 C ATOM 88 SD MET A 6 -7.885 6.724 0.389 1.00 0.00 S ATOM 89 CE MET A 6 -9.243 7.342 -0.625 1.00 0.00 C ATOM 0 H MET A 6 -8.211 2.189 -0.143 1.00 0.00 H new ATOM 0 HA MET A 6 -5.726 3.522 -0.786 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.243 3.819 1.751 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.078 4.900 1.011 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.991 4.744 -0.979 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.981 4.580 0.457 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.290 8.428 -0.547 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.079 7.059 -1.665 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.182 6.912 -0.276 1.00 0.00 H new ATOM 99 N PHE A 7 -5.897 1.243 1.748 1.00 0.00 N ATOM 100 CA PHE A 7 -5.110 0.270 2.544 1.00 0.00 C ATOM 101 C PHE A 7 -4.394 -0.779 1.639 1.00 0.00 C ATOM 102 O PHE A 7 -3.294 -1.210 1.986 1.00 0.00 O ATOM 103 CB PHE A 7 -6.056 -0.414 3.557 1.00 0.00 C ATOM 104 CG PHE A 7 -6.218 0.341 4.878 1.00 0.00 C ATOM 105 CD1 PHE A 7 -7.224 1.301 5.020 1.00 0.00 C ATOM 106 CD2 PHE A 7 -5.343 0.096 5.939 1.00 0.00 C ATOM 107 CE1 PHE A 7 -7.354 2.009 6.208 1.00 0.00 C ATOM 108 CE2 PHE A 7 -5.473 0.807 7.128 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.479 1.763 7.265 1.00 0.00 C ATOM 0 H PHE A 7 -6.895 1.221 1.959 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.321 0.800 3.077 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.037 -0.532 3.097 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.680 -1.415 3.768 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.903 1.493 4.203 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.565 -0.646 5.836 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.133 2.750 6.313 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.794 0.618 7.946 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.580 2.312 8.189 1.00 0.00 H new ATOM 119 N ASP A 8 -5.017 -1.187 0.504 1.00 0.00 N ATOM 120 CA ASP A 8 -4.399 -2.136 -0.472 1.00 0.00 C ATOM 121 C ASP A 8 -3.137 -1.466 -1.106 1.00 0.00 C ATOM 122 O ASP A 8 -2.069 -2.083 -1.146 1.00 0.00 O ATOM 123 CB ASP A 8 -5.441 -2.510 -1.551 1.00 0.00 C ATOM 124 CG ASP A 8 -5.071 -3.714 -2.427 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.332 -4.877 -2.124 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.419 -3.340 -3.575 1.00 0.00 O ATOM 0 H ASP A 8 -5.951 -0.875 0.237 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.087 -3.052 0.030 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.391 -2.717 -1.059 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.598 -1.646 -2.197 1.00 0.00 H new ATOM 132 N ARG A 9 -3.296 -0.202 -1.582 1.00 0.00 N ATOM 133 CA ARG A 9 -2.197 0.610 -2.160 1.00 0.00 C ATOM 134 C ARG A 9 -1.129 0.895 -1.084 1.00 0.00 C ATOM 135 O ARG A 9 0.014 0.477 -1.260 1.00 0.00 O ATOM 136 CB ARG A 9 -2.707 1.913 -2.814 1.00 0.00 C ATOM 137 CG ARG A 9 -3.380 1.711 -4.190 1.00 0.00 C ATOM 138 CD ARG A 9 -3.964 3.012 -4.774 1.00 0.00 C ATOM 139 NE ARG A 9 -4.426 2.810 -6.168 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.906 3.786 -6.964 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.043 5.055 -6.585 1.00 0.00 N ATOM 142 NH2 ARG A 9 -5.264 3.464 -8.194 1.00 0.00 N ATOM 0 H ARG A 9 -4.194 0.282 -1.574 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.740 0.029 -2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.419 2.389 -2.140 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.869 2.600 -2.930 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.650 1.302 -4.888 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.177 0.973 -4.093 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.797 3.350 -4.157 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.209 3.797 -4.748 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.377 1.866 -6.552 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.777 5.337 -5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.414 5.745 -7.238 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.173 2.500 -8.516 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.631 4.179 -8.822 1.00 0.00 H new ATOM 155 N ILE A 10 -1.500 1.541 0.038 1.00 0.00 N ATOM 156 CA ILE A 10 -0.595 1.833 1.199 1.00 0.00 C ATOM 157 C ILE A 10 0.265 0.599 1.634 1.00 0.00 C ATOM 158 O ILE A 10 1.465 0.732 1.890 1.00 0.00 O ATOM 159 CB ILE A 10 -1.513 2.447 2.301 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.944 3.888 1.915 1.00 0.00 C ATOM 161 CG2 ILE A 10 -0.994 2.384 3.748 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.168 4.418 2.656 1.00 0.00 C ATOM 0 H ILE A 10 -2.449 1.886 0.179 1.00 0.00 H new ATOM 0 HA ILE A 10 0.186 2.549 0.943 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.380 1.787 2.320 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.107 4.562 2.098 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.147 3.915 0.844 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.723 2.843 4.416 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.843 1.343 4.035 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.048 2.921 3.819 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.389 5.430 2.317 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.023 3.773 2.454 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.968 4.430 3.727 1.00 0.00 H new ATOM 174 N GLY A 11 -0.390 -0.577 1.693 1.00 0.00 N ATOM 175 CA GLY A 11 0.251 -1.868 2.017 1.00 0.00 C ATOM 176 C GLY A 11 1.407 -2.320 1.087 1.00 0.00 C ATOM 177 O GLY A 11 2.216 -3.148 1.505 1.00 0.00 O ATOM 0 H GLY A 11 -1.391 -0.659 1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.635 -1.812 3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.517 -2.642 2.008 1.00 0.00 H new ATOM 181 N LYS A 12 1.399 -1.857 -0.178 1.00 0.00 N ATOM 182 CA LYS A 12 2.451 -2.115 -1.194 1.00 0.00 C ATOM 183 C LYS A 12 2.776 -0.824 -2.033 1.00 0.00 C ATOM 184 O LYS A 12 2.931 -0.859 -3.258 1.00 0.00 O ATOM 185 CB LYS A 12 2.165 -3.369 -2.073 1.00 0.00 C ATOM 186 CG LYS A 12 2.184 -4.732 -1.345 1.00 0.00 C ATOM 187 CD LYS A 12 1.990 -5.930 -2.300 1.00 0.00 C ATOM 188 CE LYS A 12 2.045 -7.314 -1.621 1.00 0.00 C ATOM 189 NZ LYS A 12 0.873 -7.595 -0.768 1.00 0.00 N ATOM 0 H LYS A 12 0.641 -1.276 -0.537 1.00 0.00 H new ATOM 0 HA LYS A 12 3.359 -2.366 -0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.188 -3.244 -2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.901 -3.399 -2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.132 -4.844 -0.819 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.398 -4.745 -0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.028 -5.825 -2.801 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.758 -5.889 -3.072 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.120 -8.084 -2.388 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.949 -7.378 -1.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.972 -8.539 -0.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.812 -6.880 -0.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.008 -7.565 -1.345 1.00 0.00 H new ATOM 202 N ASP A 13 2.927 0.316 -1.328 1.00 0.00 N ATOM 203 CA ASP A 13 3.290 1.645 -1.878 1.00 0.00 C ATOM 204 C ASP A 13 4.350 2.125 -0.904 1.00 0.00 C ATOM 205 O ASP A 13 5.472 2.364 -1.351 1.00 0.00 O ATOM 206 CB ASP A 13 2.107 2.592 -2.079 1.00 0.00 C ATOM 207 CG ASP A 13 2.377 3.790 -2.995 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.768 4.881 -2.584 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.135 3.499 -4.313 1.00 0.00 O ATOM 0 H ASP A 13 2.794 0.340 -0.317 1.00 0.00 H new ATOM 0 HA ASP A 13 3.662 1.599 -2.902 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.273 2.023 -2.489 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.791 2.964 -1.105 1.00 0.00 H new ATOM 215 N VAL A 14 3.988 2.367 0.375 1.00 0.00 N ATOM 216 CA VAL A 14 5.005 2.750 1.393 1.00 0.00 C ATOM 217 C VAL A 14 5.333 1.526 2.328 1.00 0.00 C ATOM 218 O VAL A 14 5.382 1.526 3.559 1.00 0.00 O ATOM 219 CB VAL A 14 4.744 4.099 2.072 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.698 5.213 1.014 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.482 4.092 2.954 1.00 0.00 C ATOM 0 H VAL A 14 3.032 2.308 0.725 1.00 0.00 H new ATOM 0 HA VAL A 14 5.941 2.974 0.881 1.00 0.00 H new ATOM 0 HB VAL A 14 5.572 4.294 2.753 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.512 6.170 1.501 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.651 5.253 0.486 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.898 5.007 0.303 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.350 5.074 3.408 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.612 3.855 2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.590 3.342 3.737 1.00 0.00 H new ATOM 231 N TYR A 15 5.601 0.502 1.540 1.00 0.00 N ATOM 232 CA TYR A 15 6.019 -0.865 1.851 1.00 0.00 C ATOM 233 C TYR A 15 6.906 -1.209 0.613 1.00 0.00 C ATOM 234 O TYR A 15 7.986 -1.762 0.822 1.00 0.00 O ATOM 235 CB TYR A 15 4.867 -1.838 2.141 1.00 0.00 C ATOM 236 CG TYR A 15 5.342 -3.275 2.406 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.865 -3.616 3.657 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.368 -4.215 1.369 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.395 -4.885 3.874 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.898 -5.483 1.588 1.00 0.00 C ATOM 241 CZ TYR A 15 6.408 -5.821 2.840 1.00 0.00 C ATOM 242 OH TYR A 15 6.950 -7.065 3.048 1.00 0.00 O ATOM 0 H TYR A 15 5.522 0.620 0.530 1.00 0.00 H new ATOM 0 HA TYR A 15 6.559 -0.958 2.793 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.308 -1.482 3.006 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.179 -1.839 1.295 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.858 -2.892 4.458 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.976 -3.956 0.397 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.796 -5.145 4.843 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.914 -6.206 0.786 1.00 0.00 H new ATOM 0 HH TYR A 15 6.878 -7.595 2.227 1.00 0.00 H new ATOM 252 N ASP A 16 6.448 -0.974 -0.654 1.00 0.00 N ATOM 253 CA ASP A 16 7.275 -1.208 -1.861 1.00 0.00 C ATOM 254 C ASP A 16 8.399 -0.124 -1.906 1.00 0.00 C ATOM 255 O ASP A 16 9.550 -0.484 -2.171 1.00 0.00 O ATOM 256 CB ASP A 16 6.410 -1.359 -3.120 1.00 0.00 C ATOM 257 CG ASP A 16 7.161 -1.816 -4.376 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.586 -1.040 -5.231 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.305 -3.179 -4.427 1.00 0.00 O ATOM 0 H ASP A 16 5.512 -0.624 -0.856 1.00 0.00 H new ATOM 0 HA ASP A 16 7.788 -2.169 -1.817 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.614 -2.074 -2.911 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.932 -0.402 -3.330 1.00 0.00 H new ATOM 265 N LYS A 17 8.082 1.177 -1.666 1.00 0.00 N ATOM 266 CA LYS A 17 9.104 2.253 -1.609 1.00 0.00 C ATOM 267 C LYS A 17 9.999 2.110 -0.302 1.00 0.00 C ATOM 268 O LYS A 17 11.104 2.657 -0.255 1.00 0.00 O ATOM 269 CB LYS A 17 8.390 3.628 -1.704 1.00 0.00 C ATOM 270 CG LYS A 17 9.319 4.839 -1.940 1.00 0.00 C ATOM 271 CD LYS A 17 8.548 6.167 -2.080 1.00 0.00 C ATOM 272 CE LYS A 17 9.479 7.371 -2.314 1.00 0.00 C ATOM 273 NZ LYS A 17 8.716 8.625 -2.443 1.00 0.00 N ATOM 0 H LYS A 17 7.128 1.503 -1.509 1.00 0.00 H new ATOM 0 HA LYS A 17 9.788 2.170 -2.453 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.662 3.586 -2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.832 3.793 -0.783 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.022 4.918 -1.111 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.907 4.669 -2.842 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.845 6.089 -2.910 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.959 6.338 -1.179 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.182 7.455 -1.486 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.068 7.207 -3.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.372 9.416 -2.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.063 8.552 -3.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.174 8.793 -1.572 1.00 0.00 H new ATOM 286 N VAL A 18 9.510 1.371 0.733 1.00 0.00 N ATOM 287 CA VAL A 18 10.216 1.082 2.008 1.00 0.00 C ATOM 288 C VAL A 18 11.250 -0.056 1.804 1.00 0.00 C ATOM 289 O VAL A 18 12.423 0.132 2.145 1.00 0.00 O ATOM 290 CB VAL A 18 9.222 0.933 3.210 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.772 0.267 4.476 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.535 2.259 3.589 1.00 0.00 C ATOM 0 H VAL A 18 8.583 0.948 0.698 1.00 0.00 H new ATOM 0 HA VAL A 18 10.816 1.941 2.309 1.00 0.00 H new ATOM 0 HB VAL A 18 8.490 0.236 2.802 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.989 0.223 5.233 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.106 -0.743 4.240 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.613 0.847 4.856 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.859 2.092 4.427 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.290 2.992 3.872 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.969 2.633 2.736 1.00 0.00 H new ATOM 302 N LYS A 19 10.824 -1.217 1.272 1.00 0.00 N ATOM 303 CA LYS A 19 11.729 -2.358 0.970 1.00 0.00 C ATOM 304 C LYS A 19 12.834 -2.030 -0.109 1.00 0.00 C ATOM 305 O LYS A 19 13.818 -2.767 -0.214 1.00 0.00 O ATOM 306 CB LYS A 19 10.826 -3.553 0.544 1.00 0.00 C ATOM 307 CG LYS A 19 11.489 -4.943 0.404 1.00 0.00 C ATOM 308 CD LYS A 19 12.046 -5.536 1.719 1.00 0.00 C ATOM 309 CE LYS A 19 12.656 -6.946 1.588 1.00 0.00 C ATOM 310 NZ LYS A 19 11.649 -8.000 1.358 1.00 0.00 N ATOM 0 H LYS A 19 9.848 -1.397 1.038 1.00 0.00 H new ATOM 0 HA LYS A 19 12.307 -2.603 1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.019 -3.639 1.271 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.368 -3.302 -0.413 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.758 -5.638 -0.009 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.303 -4.870 -0.318 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.807 -4.862 2.111 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.242 -5.571 2.454 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.370 -6.950 0.765 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.214 -7.178 2.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.123 -8.922 1.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.981 -8.021 2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.132 -7.800 0.478 1.00 0.00 H new ATOM 323 N GLU A 20 12.671 -0.930 -0.885 1.00 0.00 N ATOM 324 CA GLU A 20 13.625 -0.459 -1.902 1.00 0.00 C ATOM 325 C GLU A 20 14.738 0.423 -1.292 1.00 0.00 C ATOM 326 O GLU A 20 15.917 0.070 -1.310 1.00 0.00 O ATOM 327 CB GLU A 20 12.815 0.165 -3.058 1.00 0.00 C ATOM 328 CG GLU A 20 13.600 0.601 -4.310 1.00 0.00 C ATOM 329 CD GLU A 20 14.233 -0.550 -5.099 1.00 0.00 C ATOM 330 OE1 GLU A 20 15.401 -0.908 -4.953 1.00 0.00 O ATOM 331 OE2 GLU A 20 13.349 -1.128 -5.974 1.00 0.00 O ATOM 0 H GLU A 20 11.846 -0.334 -0.813 1.00 0.00 H new ATOM 0 HA GLU A 20 14.196 -1.285 -2.326 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.058 -0.555 -3.367 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.287 1.036 -2.670 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.929 1.151 -4.970 1.00 0.00 H new ATOM 0 HG3 GLU A 20 14.386 1.292 -4.007 1.00 0.00 H new HETATM 339 N NH2 A 21 14.379 1.521 -0.657 1.00 0.00 N TER 342 NH2 A 21