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+ -136:sc= 0.00012 (180deg=-0.824) 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= -0.0291 X(o=-0.029,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 ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.693 -2.138 -1.154 1.00 0.00 N ATOM 8 CA GLU A 1 -14.142 -0.728 -1.025 1.00 0.00 C ATOM 9 C GLU A 1 -12.966 0.285 -0.833 1.00 0.00 C ATOM 10 O GLU A 1 -11.799 -0.007 -1.120 1.00 0.00 O ATOM 11 CB GLU A 1 -15.220 -0.674 0.107 1.00 0.00 C ATOM 12 CG GLU A 1 -16.559 -1.410 -0.101 1.00 0.00 C ATOM 13 CD GLU A 1 -16.544 -2.923 0.143 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.566 -3.756 -0.763 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.504 -3.234 1.478 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.214 -2.599 -1.927 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.674 -2.160 -1.361 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.876 -2.644 -0.264 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.592 -0.399 -1.962 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.764 -1.070 1.015 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.447 0.375 0.296 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.302 -0.964 0.560 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.893 -1.231 -1.123 1.00 0.00 H new ATOM 23 N SER A 2 -13.295 1.495 -0.341 1.00 0.00 N ATOM 24 CA SER A 2 -12.319 2.589 -0.094 1.00 0.00 C ATOM 25 C SER A 2 -11.188 2.180 0.856 1.00 0.00 C ATOM 26 O SER A 2 -10.024 2.305 0.488 1.00 0.00 O ATOM 27 CB SER A 2 -13.064 3.846 0.373 1.00 0.00 C ATOM 28 OG SER A 2 -12.240 5.003 0.288 1.00 0.00 O ATOM 0 H SER A 2 -14.253 1.749 -0.100 1.00 0.00 H new ATOM 0 HA SER A 2 -11.818 2.816 -1.035 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.957 3.988 -0.236 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.398 3.711 1.402 1.00 0.00 H new ATOM 0 HG SER A 2 -12.744 5.787 0.591 1.00 0.00 H new ATOM 34 N ALA A 3 -11.557 1.674 2.045 1.00 0.00 N ATOM 35 CA ALA A 3 -10.570 1.171 3.044 1.00 0.00 C ATOM 36 C ALA A 3 -9.951 -0.255 2.799 1.00 0.00 C ATOM 37 O ALA A 3 -9.434 -0.937 3.688 1.00 0.00 O ATOM 38 CB ALA A 3 -11.217 1.272 4.423 1.00 0.00 C ATOM 0 H ALA A 3 -12.528 1.598 2.347 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.692 1.809 2.945 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.520 0.911 5.179 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.471 2.311 4.630 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.123 0.666 4.445 1.00 0.00 H new ATOM 44 N LYS A 4 -10.054 -0.644 1.536 1.00 0.00 N ATOM 45 CA LYS A 4 -9.544 -1.870 0.888 1.00 0.00 C ATOM 46 C LYS A 4 -8.990 -1.594 -0.576 1.00 0.00 C ATOM 47 O LYS A 4 -8.787 -2.497 -1.389 1.00 0.00 O ATOM 48 CB LYS A 4 -10.593 -3.002 0.996 1.00 0.00 C ATOM 49 CG LYS A 4 -10.038 -4.435 0.851 1.00 0.00 C ATOM 50 CD LYS A 4 -11.114 -5.519 1.081 1.00 0.00 C ATOM 51 CE LYS A 4 -10.631 -6.968 0.871 1.00 0.00 C ATOM 52 NZ LYS A 4 -9.706 -7.435 1.922 1.00 0.00 N ATOM 0 H LYS A 4 -10.545 -0.057 0.861 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.665 -2.224 1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.093 -2.920 1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.352 -2.845 0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.614 -4.556 -0.146 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.225 -4.579 1.563 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.495 -5.422 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.950 -5.329 0.408 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.496 -7.630 0.838 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.136 -7.042 -0.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.419 -8.415 1.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.864 -6.825 1.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.182 -7.395 2.846 1.00 0.00 H new ATOM 65 N HIS A 5 -8.762 -0.301 -0.856 1.00 0.00 N ATOM 66 CA HIS A 5 -8.196 0.315 -2.071 1.00 0.00 C ATOM 67 C HIS A 5 -7.056 1.239 -1.533 1.00 0.00 C ATOM 68 O HIS A 5 -5.958 1.203 -2.090 1.00 0.00 O ATOM 69 CB HIS A 5 -9.255 0.998 -2.961 1.00 0.00 C ATOM 70 CG HIS A 5 -8.677 1.398 -4.313 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.294 2.689 -4.660 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.392 0.494 -5.348 1.00 0.00 C ATOM 73 CE1 HIS A 5 -7.810 2.431 -5.920 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.844 1.160 -6.425 1.00 0.00 N ATOM 0 H HIS A 5 -8.993 0.414 -0.167 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.792 -0.416 -2.772 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.097 0.322 -3.110 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.642 1.882 -2.454 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.575 -0.570 -5.307 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.401 3.235 -6.514 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.549 0.807 -7.335 1.00 0.00 H new ATOM 82 N MET A 6 -7.306 2.095 -0.502 1.00 0.00 N ATOM 83 CA MET A 6 -6.290 2.953 0.138 1.00 0.00 C ATOM 84 C MET A 6 -5.364 1.995 0.927 1.00 0.00 C ATOM 85 O MET A 6 -4.166 2.045 0.691 1.00 0.00 O ATOM 86 CB MET A 6 -6.883 4.127 0.969 1.00 0.00 C ATOM 87 CG MET A 6 -7.850 3.831 2.128 1.00 0.00 C ATOM 88 SD MET A 6 -7.781 5.171 3.343 1.00 0.00 S ATOM 89 CE MET A 6 -9.168 4.729 4.407 1.00 0.00 C ATOM 0 H MET A 6 -8.234 2.203 -0.093 1.00 0.00 H new ATOM 0 HA MET A 6 -5.713 3.498 -0.609 1.00 0.00 H new ATOM 0 HB2 MET A 6 -6.045 4.690 1.380 1.00 0.00 H new ATOM 0 HB3 MET A 6 -7.401 4.788 0.274 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.866 3.725 1.748 1.00 0.00 H new ATOM 0 HG3 MET A 6 -7.586 2.885 2.601 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.259 5.461 5.209 1.00 0.00 H new ATOM 0 HE2 MET A 6 -10.087 4.717 3.821 1.00 0.00 H new ATOM 0 HE3 MET A 6 -8.998 3.741 4.835 1.00 0.00 H new ATOM 99 N PHE A 7 -5.897 1.111 1.795 1.00 0.00 N ATOM 100 CA PHE A 7 -5.117 0.101 2.550 1.00 0.00 C ATOM 101 C PHE A 7 -4.392 -0.909 1.609 1.00 0.00 C ATOM 102 O PHE A 7 -3.292 -1.353 1.943 1.00 0.00 O ATOM 103 CB PHE A 7 -6.080 -0.605 3.530 1.00 0.00 C ATOM 104 CG PHE A 7 -6.169 0.061 4.905 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.254 -0.276 5.905 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.134 1.042 5.154 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.301 0.363 7.139 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.180 1.680 6.387 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.264 1.342 7.383 1.00 0.00 C ATOM 0 H PHE A 7 -6.896 1.076 1.996 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.320 0.594 3.107 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.075 -0.634 3.087 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.758 -1.638 3.659 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.508 -1.035 5.719 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.846 1.304 4.385 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.591 0.101 7.909 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.926 2.438 6.575 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.300 1.838 8.342 1.00 0.00 H new ATOM 119 N ASP A 8 -5.010 -1.268 0.458 1.00 0.00 N ATOM 120 CA ASP A 8 -4.395 -2.174 -0.559 1.00 0.00 C ATOM 121 C ASP A 8 -3.127 -1.489 -1.156 1.00 0.00 C ATOM 122 O ASP A 8 -2.064 -2.114 -1.209 1.00 0.00 O ATOM 123 CB ASP A 8 -5.434 -2.479 -1.664 1.00 0.00 C ATOM 124 CG ASP A 8 -5.052 -3.610 -2.628 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.489 -3.420 -3.706 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.406 -4.845 -2.146 1.00 0.00 O ATOM 0 H ASP A 8 -5.943 -0.944 0.204 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.095 -3.115 -0.097 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.381 -2.733 -1.189 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.601 -1.571 -2.243 1.00 0.00 H new ATOM 132 N ARG A 9 -3.269 -0.207 -1.584 1.00 0.00 N ATOM 133 CA ARG A 9 -2.145 0.600 -2.119 1.00 0.00 C ATOM 134 C ARG A 9 -1.107 0.866 -1.006 1.00 0.00 C ATOM 135 O ARG A 9 0.041 0.462 -1.176 1.00 0.00 O ATOM 136 CB ARG A 9 -2.602 1.891 -2.843 1.00 0.00 C ATOM 137 CG ARG A 9 -2.880 1.749 -4.360 1.00 0.00 C ATOM 138 CD ARG A 9 -4.043 0.819 -4.766 1.00 0.00 C ATOM 139 NE ARG A 9 -4.126 0.692 -6.242 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.716 -0.328 -6.896 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.300 -1.362 -6.293 1.00 0.00 N ATOM 142 NH2 ARG A 9 -4.719 -0.298 -8.215 1.00 0.00 N ATOM 0 H ARG A 9 -4.159 0.291 -1.568 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.661 0.013 -2.899 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.508 2.255 -2.359 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.837 2.654 -2.703 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.081 2.741 -4.764 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.971 1.387 -4.840 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.901 -0.165 -4.319 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.982 1.213 -4.377 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.705 1.432 -6.804 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.319 -1.414 -5.275 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.729 -2.101 -6.850 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.283 0.481 -8.708 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.157 -1.054 -8.741 1.00 0.00 H new ATOM 155 N ILE A 10 -1.497 1.475 0.130 1.00 0.00 N ATOM 156 CA ILE A 10 -0.607 1.735 1.310 1.00 0.00 C ATOM 157 C ILE A 10 0.258 0.494 1.719 1.00 0.00 C ATOM 158 O ILE A 10 1.455 0.629 1.989 1.00 0.00 O ATOM 159 CB ILE A 10 -1.538 2.307 2.424 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.976 3.757 2.081 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.030 2.202 3.873 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.207 4.252 2.835 1.00 0.00 C ATOM 0 H ILE A 10 -2.450 1.810 0.270 1.00 0.00 H new ATOM 0 HA ILE A 10 0.170 2.464 1.080 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.400 1.640 2.415 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.145 4.431 2.289 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.175 3.817 1.011 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.767 2.634 4.549 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.874 1.154 4.129 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.089 2.743 3.969 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.435 5.273 2.529 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.056 3.607 2.609 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.010 4.230 3.907 1.00 0.00 H new ATOM 174 N GLY A 11 -0.388 -0.688 1.740 1.00 0.00 N ATOM 175 CA GLY A 11 0.263 -1.983 2.036 1.00 0.00 C ATOM 176 C GLY A 11 1.429 -2.411 1.104 1.00 0.00 C ATOM 177 O GLY A 11 2.223 -3.270 1.488 1.00 0.00 O ATOM 0 H GLY A 11 -1.387 -0.773 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.641 -1.947 3.058 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.500 -2.761 2.005 1.00 0.00 H new ATOM 181 N LYS A 12 1.445 -1.886 -0.134 1.00 0.00 N ATOM 182 CA LYS A 12 2.503 -2.109 -1.147 1.00 0.00 C ATOM 183 C LYS A 12 2.807 -0.799 -1.966 1.00 0.00 C ATOM 184 O LYS A 12 2.943 -0.804 -3.193 1.00 0.00 O ATOM 185 CB LYS A 12 2.219 -3.393 -1.980 1.00 0.00 C ATOM 186 CG LYS A 12 3.443 -3.951 -2.738 1.00 0.00 C ATOM 187 CD LYS A 12 3.152 -5.263 -3.490 1.00 0.00 C ATOM 188 CE LYS A 12 4.387 -5.791 -4.244 1.00 0.00 C ATOM 189 NZ LYS A 12 4.086 -7.044 -4.959 1.00 0.00 N ATOM 0 H LYS A 12 0.701 -1.275 -0.472 1.00 0.00 H new ATOM 0 HA LYS A 12 3.448 -2.321 -0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.838 -4.166 -1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.430 -3.176 -2.700 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.792 -3.203 -3.450 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.254 -4.119 -2.029 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.812 -6.018 -2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.339 -5.101 -4.198 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.731 -5.039 -4.954 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.201 -5.959 -3.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.938 -7.373 -5.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.781 -7.768 -4.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.326 -6.876 -5.649 1.00 0.00 H new ATOM 202 N ASP A 13 2.950 0.324 -1.232 1.00 0.00 N ATOM 203 CA ASP A 13 3.294 1.671 -1.743 1.00 0.00 C ATOM 204 C ASP A 13 4.329 2.131 -0.735 1.00 0.00 C ATOM 205 O ASP A 13 5.464 2.352 -1.152 1.00 0.00 O ATOM 206 CB ASP A 13 2.108 2.616 -1.934 1.00 0.00 C ATOM 207 CG ASP A 13 2.392 3.844 -2.806 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.729 4.935 -2.348 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.232 3.580 -4.142 1.00 0.00 O ATOM 0 H ASP A 13 2.823 0.318 -0.220 1.00 0.00 H new ATOM 0 HA ASP A 13 3.670 1.657 -2.766 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.285 2.056 -2.378 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.771 2.955 -0.954 1.00 0.00 H new ATOM 215 N VAL A 14 3.946 2.367 0.538 1.00 0.00 N ATOM 216 CA VAL A 14 4.954 2.732 1.575 1.00 0.00 C ATOM 217 C VAL A 14 5.305 1.500 2.485 1.00 0.00 C ATOM 218 O VAL A 14 5.405 1.494 3.714 1.00 0.00 O ATOM 219 CB VAL A 14 4.670 4.060 2.286 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.622 5.200 1.257 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.403 4.015 3.159 1.00 0.00 C ATOM 0 H VAL A 14 2.984 2.316 0.872 1.00 0.00 H new ATOM 0 HA VAL A 14 5.888 2.970 1.066 1.00 0.00 H new ATOM 0 HB VAL A 14 5.489 4.248 2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.420 6.142 1.767 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.580 5.265 0.741 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.832 5.003 0.532 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.255 4.984 3.636 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.540 3.782 2.536 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.516 3.247 3.924 1.00 0.00 H new ATOM 231 N TYR A 15 5.555 0.483 1.681 1.00 0.00 N ATOM 232 CA TYR A 15 5.984 -0.882 1.982 1.00 0.00 C ATOM 233 C TYR A 15 6.920 -1.214 0.787 1.00 0.00 C ATOM 234 O TYR A 15 8.001 -1.755 1.029 1.00 0.00 O ATOM 235 CB TYR A 15 4.841 -1.874 2.250 1.00 0.00 C ATOM 236 CG TYR A 15 5.335 -3.302 2.530 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.865 -3.622 3.783 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.367 -4.254 1.505 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.408 -4.882 4.015 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.912 -5.514 1.738 1.00 0.00 C ATOM 241 CZ TYR A 15 6.429 -5.832 2.994 1.00 0.00 C ATOM 242 OH TYR A 15 6.979 -7.068 3.217 1.00 0.00 O ATOM 0 H TYR A 15 5.450 0.605 0.674 1.00 0.00 H new ATOM 0 HA TYR A 15 6.502 -0.971 2.937 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.257 -1.525 3.101 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.172 -1.890 1.389 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.853 -2.888 4.575 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.968 -4.011 0.531 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.813 -5.124 4.986 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.934 -6.247 0.945 1.00 0.00 H new ATOM 0 HH TYR A 15 6.911 -7.608 2.402 1.00 0.00 H new ATOM 252 N ASP A 16 6.502 -0.978 -0.487 1.00 0.00 N ATOM 253 CA ASP A 16 7.384 -1.205 -1.649 1.00 0.00 C ATOM 254 C ASP A 16 8.429 -0.057 -1.751 1.00 0.00 C ATOM 255 O ASP A 16 9.572 -0.354 -2.106 1.00 0.00 O ATOM 256 CB ASP A 16 6.579 -1.513 -2.918 1.00 0.00 C ATOM 257 CG ASP A 16 7.385 -2.119 -4.073 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.912 -1.446 -4.958 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.448 -3.487 -3.999 1.00 0.00 O ATOM 0 H ASP A 16 5.571 -0.635 -0.726 1.00 0.00 H new ATOM 0 HA ASP A 16 7.974 -2.111 -1.510 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.773 -2.200 -2.660 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.113 -0.591 -3.266 1.00 0.00 H new ATOM 265 N LYS A 17 8.077 1.221 -1.457 1.00 0.00 N ATOM 266 CA LYS A 17 9.053 2.335 -1.465 1.00 0.00 C ATOM 267 C LYS A 17 10.064 2.202 -0.263 1.00 0.00 C ATOM 268 O LYS A 17 11.164 2.753 -0.363 1.00 0.00 O ATOM 269 CB LYS A 17 8.344 3.716 -1.454 1.00 0.00 C ATOM 270 CG LYS A 17 7.603 4.078 -2.764 1.00 0.00 C ATOM 271 CD LYS A 17 6.737 5.347 -2.636 1.00 0.00 C ATOM 272 CE LYS A 17 5.970 5.673 -3.930 1.00 0.00 C ATOM 273 NZ LYS A 17 5.153 6.891 -3.781 1.00 0.00 N ATOM 0 H LYS A 17 7.127 1.502 -1.213 1.00 0.00 H new ATOM 0 HA LYS A 17 9.621 2.271 -2.393 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.629 3.734 -0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.086 4.488 -1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.333 4.222 -3.560 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.970 3.241 -3.060 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.026 5.217 -1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.373 6.192 -2.373 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.676 5.805 -4.749 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.328 4.833 -4.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.649 7.082 -4.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.463 6.755 -3.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.769 7.697 -3.552 1.00 0.00 H new ATOM 286 N VAL A 18 9.712 1.487 0.847 1.00 0.00 N ATOM 287 CA VAL A 18 10.595 1.254 2.008 1.00 0.00 C ATOM 288 C VAL A 18 11.571 0.083 1.739 1.00 0.00 C ATOM 289 O VAL A 18 12.785 0.243 1.897 1.00 0.00 O ATOM 290 CB VAL A 18 9.843 1.172 3.373 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.755 2.249 3.584 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.299 -0.192 3.835 1.00 0.00 C ATOM 0 H VAL A 18 8.794 1.055 0.951 1.00 0.00 H new ATOM 0 HA VAL A 18 11.210 2.146 2.125 1.00 0.00 H new ATOM 0 HB VAL A 18 10.695 1.374 4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.289 2.110 4.560 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.209 3.239 3.537 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.998 2.159 2.805 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.805 -0.079 4.800 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.584 -0.565 3.102 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.123 -0.899 3.930 1.00 0.00 H new ATOM 302 N LYS A 19 11.019 -1.080 1.338 1.00 0.00 N ATOM 303 CA LYS A 19 11.818 -2.284 0.978 1.00 0.00 C ATOM 304 C LYS A 19 12.807 -2.050 -0.232 1.00 0.00 C ATOM 305 O LYS A 19 13.751 -2.826 -0.404 1.00 0.00 O ATOM 306 CB LYS A 19 10.821 -3.452 0.725 1.00 0.00 C ATOM 307 CG LYS A 19 11.408 -4.871 0.537 1.00 0.00 C ATOM 308 CD LYS A 19 12.134 -5.446 1.772 1.00 0.00 C ATOM 309 CE LYS A 19 12.637 -6.883 1.547 1.00 0.00 C ATOM 310 NZ LYS A 19 13.326 -7.407 2.740 1.00 0.00 N ATOM 0 H LYS A 19 10.012 -1.218 1.253 1.00 0.00 H new ATOM 0 HA LYS A 19 12.482 -2.532 1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.124 -3.486 1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.239 -3.209 -0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.600 -5.548 0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.106 -4.851 -0.300 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.979 -4.805 2.024 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.457 -5.431 2.626 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.795 -7.529 1.298 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.317 -6.903 0.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.652 -8.377 2.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.143 -6.803 2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.669 -7.411 3.546 1.00 0.00 H new