USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 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 Set 1.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -132:sc=-0.000431 (180deg=-0.578) USER MOD Single : A 4 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.442) USER MOD Single : A 5 HIS : no HD1:sc= -0.553 X(o=-0.55,f=-0.088) 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 -13.727 -2.095 -1.085 1.00 0.00 N ATOM 8 CA GLU A 1 -14.080 -0.653 -1.166 1.00 0.00 C ATOM 9 C GLU A 1 -12.873 0.295 -0.847 1.00 0.00 C ATOM 10 O GLU A 1 -11.706 -0.072 -1.014 1.00 0.00 O ATOM 11 CB GLU A 1 -15.335 -0.443 -0.253 1.00 0.00 C ATOM 12 CG GLU A 1 -16.677 -1.063 -0.697 1.00 0.00 C ATOM 13 CD GLU A 1 -16.851 -2.564 -0.439 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.776 -3.417 -1.323 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.096 -2.839 0.882 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.078 -2.586 -1.932 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.694 -2.197 -1.029 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.163 -2.512 -0.238 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.331 -0.372 -2.189 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.097 -0.838 0.735 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.487 0.630 -0.139 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.483 -0.533 -0.189 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.800 -0.883 -1.765 1.00 0.00 H new ATOM 23 N SER A 2 -13.166 1.530 -0.395 1.00 0.00 N ATOM 24 CA SER A 2 -12.149 2.561 -0.043 1.00 0.00 C ATOM 25 C SER A 2 -11.098 2.104 0.985 1.00 0.00 C ATOM 26 O SER A 2 -9.907 2.345 0.795 1.00 0.00 O ATOM 27 CB SER A 2 -12.875 3.830 0.419 1.00 0.00 C ATOM 28 OG SER A 2 -12.013 4.962 0.400 1.00 0.00 O ATOM 0 H SER A 2 -14.125 1.851 -0.260 1.00 0.00 H new ATOM 0 HA SER A 2 -11.568 2.759 -0.943 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.733 4.015 -0.227 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.261 3.683 1.428 1.00 0.00 H new ATOM 0 HG SER A 2 -12.507 5.754 0.698 1.00 0.00 H new ATOM 34 N ALA A 3 -11.572 1.457 2.064 1.00 0.00 N ATOM 35 CA ALA A 3 -10.677 0.897 3.114 1.00 0.00 C ATOM 36 C ALA A 3 -9.955 -0.466 2.838 1.00 0.00 C ATOM 37 O ALA A 3 -9.389 -1.122 3.717 1.00 0.00 O ATOM 38 CB ALA A 3 -11.448 0.870 4.431 1.00 0.00 C ATOM 0 H ALA A 3 -12.565 1.305 2.239 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.823 1.574 3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.812 0.463 5.217 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.750 1.883 4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.334 0.245 4.321 1.00 0.00 H new ATOM 44 N LYS A 4 -10.011 -0.830 1.566 1.00 0.00 N ATOM 45 CA LYS A 4 -9.394 -2.004 0.918 1.00 0.00 C ATOM 46 C LYS A 4 -8.903 -1.688 -0.555 1.00 0.00 C ATOM 47 O LYS A 4 -8.723 -2.572 -1.397 1.00 0.00 O ATOM 48 CB LYS A 4 -10.335 -3.228 1.012 1.00 0.00 C ATOM 49 CG LYS A 4 -9.615 -4.596 0.998 1.00 0.00 C ATOM 50 CD LYS A 4 -10.527 -5.839 0.894 1.00 0.00 C ATOM 51 CE LYS A 4 -11.424 -6.163 2.108 1.00 0.00 C ATOM 52 NZ LYS A 4 -12.659 -5.357 2.163 1.00 0.00 N ATOM 0 H LYS A 4 -10.532 -0.270 0.892 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.486 -2.262 1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.921 -3.150 1.928 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.038 -3.194 0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.919 -4.609 0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.020 -4.681 1.908 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.170 -5.713 0.023 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.895 -6.706 0.701 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.691 -7.219 2.080 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.854 -6.002 3.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.396 -5.885 2.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.468 -4.463 2.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.984 -5.153 1.196 1.00 0.00 H new ATOM 65 N HIS A 5 -8.705 -0.388 -0.818 1.00 0.00 N ATOM 66 CA HIS A 5 -8.197 0.236 -2.057 1.00 0.00 C ATOM 67 C HIS A 5 -7.075 1.210 -1.589 1.00 0.00 C ATOM 68 O HIS A 5 -6.000 1.203 -2.190 1.00 0.00 O ATOM 69 CB HIS A 5 -9.306 0.854 -2.935 1.00 0.00 C ATOM 70 CG HIS A 5 -8.784 1.291 -4.298 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.803 2.600 -4.768 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.199 0.426 -5.238 1.00 0.00 C ATOM 73 CE1 HIS A 5 -8.215 2.389 -5.992 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.824 1.131 -6.364 1.00 0.00 N ATOM 0 H HIS A 5 -8.913 0.317 -0.111 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.782 -0.496 -2.749 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.107 0.127 -3.070 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.738 1.713 -2.421 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.063 -0.636 -5.100 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.061 3.220 -6.664 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.383 0.808 -7.225 1.00 0.00 H new ATOM 82 N MET A 6 -7.318 2.071 -0.564 1.00 0.00 N ATOM 83 CA MET A 6 -6.314 2.985 0.019 1.00 0.00 C ATOM 84 C MET A 6 -5.383 2.073 0.851 1.00 0.00 C ATOM 85 O MET A 6 -4.184 2.137 0.624 1.00 0.00 O ATOM 86 CB MET A 6 -6.924 4.162 0.825 1.00 0.00 C ATOM 87 CG MET A 6 -8.068 4.909 0.119 1.00 0.00 C ATOM 88 SD MET A 6 -7.943 6.690 0.419 1.00 0.00 S ATOM 89 CE MET A 6 -9.279 7.306 -0.624 1.00 0.00 C ATOM 0 H MET A 6 -8.232 2.146 -0.118 1.00 0.00 H new ATOM 0 HA MET A 6 -5.762 3.513 -0.759 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.293 3.779 1.776 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.132 4.875 1.054 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.033 4.711 -0.952 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.028 4.540 0.480 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.330 8.392 -0.547 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.091 7.024 -1.660 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.225 6.874 -0.297 1.00 0.00 H new ATOM 99 N PHE A 7 -5.907 1.221 1.764 1.00 0.00 N ATOM 100 CA PHE A 7 -5.109 0.253 2.555 1.00 0.00 C ATOM 101 C PHE A 7 -4.376 -0.778 1.643 1.00 0.00 C ATOM 102 O PHE A 7 -3.272 -1.200 1.993 1.00 0.00 O ATOM 103 CB PHE A 7 -6.047 -0.452 3.560 1.00 0.00 C ATOM 104 CG PHE A 7 -6.222 0.290 4.887 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.349 0.044 5.950 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.238 1.239 5.032 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.490 0.743 7.144 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.379 1.936 6.227 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.505 1.689 7.285 1.00 0.00 C ATOM 0 H PHE A 7 -6.904 1.186 1.974 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.329 0.790 3.095 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.026 -0.580 3.097 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.658 -1.450 3.764 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.564 -0.690 5.844 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.916 1.432 4.213 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.812 0.553 7.963 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.165 2.668 6.336 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.614 2.230 8.213 1.00 0.00 H new ATOM 119 N ASP A 8 -4.989 -1.183 0.502 1.00 0.00 N ATOM 120 CA ASP A 8 -4.353 -2.116 -0.479 1.00 0.00 C ATOM 121 C ASP A 8 -3.101 -1.418 -1.100 1.00 0.00 C ATOM 122 O ASP A 8 -2.019 -2.007 -1.117 1.00 0.00 O ATOM 123 CB ASP A 8 -5.379 -2.501 -1.570 1.00 0.00 C ATOM 124 CG ASP A 8 -4.958 -3.665 -2.479 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.420 -3.507 -3.575 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.247 -4.886 -1.927 1.00 0.00 O ATOM 0 H ASP A 8 -5.925 -0.880 0.233 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.033 -3.031 0.019 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.320 -2.761 -1.086 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.571 -1.626 -2.191 1.00 0.00 H new ATOM 132 N ARG A 9 -3.282 -0.159 -1.582 1.00 0.00 N ATOM 133 CA ARG A 9 -2.195 0.678 -2.149 1.00 0.00 C ATOM 134 C ARG A 9 -1.126 0.970 -1.076 1.00 0.00 C ATOM 135 O ARG A 9 0.028 0.595 -1.271 1.00 0.00 O ATOM 136 CB ARG A 9 -2.726 1.984 -2.779 1.00 0.00 C ATOM 137 CG ARG A 9 -3.444 1.798 -4.135 1.00 0.00 C ATOM 138 CD ARG A 9 -4.092 3.098 -4.654 1.00 0.00 C ATOM 139 NE ARG A 9 -4.758 2.910 -5.967 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.180 3.097 -7.170 1.00 0.00 C ATOM 141 NH1 ARG A 9 -2.914 3.473 -7.339 1.00 0.00 N ATOM 142 NH2 ARG A 9 -4.914 2.891 -8.248 1.00 0.00 N ATOM 0 H ARG A 9 -4.191 0.304 -1.587 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.733 0.110 -2.956 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.416 2.455 -2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.891 2.672 -2.916 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.728 1.435 -4.873 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.212 1.031 -4.032 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.822 3.453 -3.926 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.329 3.871 -4.744 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.734 2.615 -5.958 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.318 3.638 -6.528 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.540 3.596 -8.280 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.887 2.600 -8.154 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.508 3.023 -9.174 1.00 0.00 H new ATOM 155 N ILE A 10 -1.510 1.579 0.062 1.00 0.00 N ATOM 156 CA ILE A 10 -0.607 1.873 1.223 1.00 0.00 C ATOM 157 C ILE A 10 0.266 0.640 1.639 1.00 0.00 C ATOM 158 O ILE A 10 1.467 0.780 1.886 1.00 0.00 O ATOM 159 CB ILE A 10 -1.531 2.466 2.330 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.978 3.906 1.955 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.010 2.397 3.776 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.207 4.417 2.701 1.00 0.00 C ATOM 0 H ILE A 10 -2.469 1.891 0.216 1.00 0.00 H new ATOM 0 HA ILE A 10 0.165 2.603 0.979 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.391 1.796 2.345 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.149 4.588 2.143 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.182 3.939 0.885 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.744 2.841 4.449 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.846 1.356 4.054 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.071 2.945 3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.439 5.429 2.370 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.055 3.764 2.495 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.006 4.423 3.772 1.00 0.00 H new ATOM 174 N GLY A 11 -0.378 -0.542 1.692 1.00 0.00 N ATOM 175 CA GLY A 11 0.280 -1.831 1.998 1.00 0.00 C ATOM 176 C GLY A 11 1.411 -2.294 1.038 1.00 0.00 C ATOM 177 O GLY A 11 2.183 -3.184 1.397 1.00 0.00 O ATOM 0 H GLY A 11 -1.380 -0.632 1.522 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.695 -1.769 3.004 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.486 -2.606 2.017 1.00 0.00 H new ATOM 181 N LYS A 12 1.424 -1.753 -0.193 1.00 0.00 N ATOM 182 CA LYS A 12 2.447 -2.000 -1.238 1.00 0.00 C ATOM 183 C LYS A 12 2.807 -0.710 -2.061 1.00 0.00 C ATOM 184 O LYS A 12 3.015 -0.748 -3.277 1.00 0.00 O ATOM 185 CB LYS A 12 2.132 -3.268 -2.086 1.00 0.00 C ATOM 186 CG LYS A 12 0.821 -3.232 -2.908 1.00 0.00 C ATOM 187 CD LYS A 12 0.550 -4.531 -3.690 1.00 0.00 C ATOM 188 CE LYS A 12 -0.800 -4.496 -4.432 1.00 0.00 C ATOM 189 NZ LYS A 12 -1.045 -5.748 -5.168 1.00 0.00 N ATOM 0 H LYS A 12 0.698 -1.107 -0.504 1.00 0.00 H new ATOM 0 HA LYS A 12 3.379 -2.243 -0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.962 -3.436 -2.772 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.093 -4.127 -1.416 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.015 -3.041 -2.235 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.863 -2.398 -3.608 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.353 -4.694 -4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.562 -5.376 -3.002 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.605 -4.330 -3.716 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.813 -3.656 -5.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.962 -5.690 -5.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.289 -5.893 -5.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.057 -6.546 -4.501 1.00 0.00 H new ATOM 202 N ASP A 13 2.929 0.426 -1.345 1.00 0.00 N ATOM 203 CA ASP A 13 3.314 1.757 -1.869 1.00 0.00 C ATOM 204 C ASP A 13 4.373 2.198 -0.875 1.00 0.00 C ATOM 205 O ASP A 13 5.505 2.412 -1.307 1.00 0.00 O ATOM 206 CB ASP A 13 2.148 2.726 -2.056 1.00 0.00 C ATOM 207 CG ASP A 13 2.451 3.932 -2.953 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.895 4.998 -2.528 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.177 3.677 -4.273 1.00 0.00 O ATOM 0 H ASP A 13 2.754 0.444 -0.340 1.00 0.00 H new ATOM 0 HA ASP A 13 3.690 1.727 -2.892 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.304 2.180 -2.478 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.835 3.089 -1.077 1.00 0.00 H new ATOM 215 N VAL A 14 4.008 2.430 0.404 1.00 0.00 N ATOM 216 CA VAL A 14 5.026 2.776 1.434 1.00 0.00 C ATOM 217 C VAL A 14 5.336 1.530 2.345 1.00 0.00 C ATOM 218 O VAL A 14 5.380 1.505 3.576 1.00 0.00 O ATOM 219 CB VAL A 14 4.781 4.114 2.139 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.761 5.251 1.106 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.515 4.107 3.015 1.00 0.00 C ATOM 0 H VAL A 14 3.048 2.388 0.747 1.00 0.00 H new ATOM 0 HA VAL A 14 5.967 2.995 0.929 1.00 0.00 H new ATOM 0 HB VAL A 14 5.608 4.283 2.829 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.586 6.200 1.613 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.719 5.288 0.587 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.964 5.073 0.384 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.395 5.082 3.488 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.644 3.895 2.394 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.608 3.340 3.783 1.00 0.00 H new ATOM 231 N TYR A 15 5.597 0.519 1.537 1.00 0.00 N ATOM 232 CA TYR A 15 6.000 -0.857 1.827 1.00 0.00 C ATOM 233 C TYR A 15 6.888 -1.184 0.584 1.00 0.00 C ATOM 234 O TYR A 15 7.963 -1.748 0.788 1.00 0.00 O ATOM 235 CB TYR A 15 4.856 -1.845 2.112 1.00 0.00 C ATOM 236 CG TYR A 15 5.350 -3.287 2.327 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.941 -3.649 3.542 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.353 -4.198 1.264 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.528 -4.903 3.693 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.943 -5.450 1.415 1.00 0.00 C ATOM 241 CZ TYR A 15 6.530 -5.804 2.629 1.00 0.00 C ATOM 242 OH TYR A 15 7.137 -7.027 2.766 1.00 0.00 O ATOM 0 H TYR A 15 5.523 0.656 0.529 1.00 0.00 H new ATOM 0 HA TYR A 15 6.528 -0.961 2.775 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.311 -1.517 2.997 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.152 -1.828 1.280 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.942 -2.952 4.367 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.896 -3.929 0.323 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.981 -5.177 4.634 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.946 -6.148 0.591 1.00 0.00 H new ATOM 0 HH TYR A 15 7.046 -7.533 1.931 1.00 0.00 H new ATOM 252 N ASP A 16 6.440 -0.925 -0.682 1.00 0.00 N ATOM 253 CA ASP A 16 7.274 -1.146 -1.888 1.00 0.00 C ATOM 254 C ASP A 16 8.406 -0.069 -1.913 1.00 0.00 C ATOM 255 O ASP A 16 9.554 -0.432 -2.183 1.00 0.00 O ATOM 256 CB ASP A 16 6.415 -1.270 -3.154 1.00 0.00 C ATOM 257 CG ASP A 16 7.166 -1.735 -4.409 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.326 -2.919 -4.702 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.634 -0.682 -5.154 1.00 0.00 O ATOM 0 H ASP A 16 5.508 -0.564 -0.885 1.00 0.00 H new ATOM 0 HA ASP A 16 7.780 -2.111 -1.853 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.603 -1.969 -2.956 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.959 -0.302 -3.361 1.00 0.00 H new ATOM 265 N LYS A 17 8.097 1.227 -1.651 1.00 0.00 N ATOM 266 CA LYS A 17 9.124 2.298 -1.574 1.00 0.00 C ATOM 267 C LYS A 17 10.009 2.144 -0.265 1.00 0.00 C ATOM 268 O LYS A 17 11.096 2.722 -0.192 1.00 0.00 O ATOM 269 CB LYS A 17 8.458 3.701 -1.611 1.00 0.00 C ATOM 270 CG LYS A 17 7.754 4.072 -2.939 1.00 0.00 C ATOM 271 CD LYS A 17 6.927 5.373 -2.839 1.00 0.00 C ATOM 272 CE LYS A 17 6.122 5.731 -4.104 1.00 0.00 C ATOM 273 NZ LYS A 17 6.968 6.158 -5.235 1.00 0.00 N ATOM 0 H LYS A 17 7.145 1.555 -1.490 1.00 0.00 H new ATOM 0 HA LYS A 17 9.776 2.199 -2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.727 3.758 -0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.221 4.451 -1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.503 4.183 -3.723 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.099 3.254 -3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.237 5.284 -2.000 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.602 6.198 -2.610 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.532 4.866 -4.407 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.419 6.528 -3.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.366 6.384 -6.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.512 7.001 -4.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.622 5.390 -5.488 1.00 0.00 H new ATOM 286 N VAL A 18 9.528 1.368 0.746 1.00 0.00 N ATOM 287 CA VAL A 18 10.222 1.061 2.023 1.00 0.00 C ATOM 288 C VAL A 18 11.235 -0.096 1.821 1.00 0.00 C ATOM 289 O VAL A 18 12.412 0.067 2.160 1.00 0.00 O ATOM 290 CB VAL A 18 9.215 0.922 3.216 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.747 0.248 4.486 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.537 2.254 3.591 1.00 0.00 C ATOM 0 H VAL A 18 8.612 0.924 0.689 1.00 0.00 H new ATOM 0 HA VAL A 18 10.837 1.907 2.331 1.00 0.00 H new ATOM 0 HB VAL A 18 8.479 0.234 2.800 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.958 0.212 5.237 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.071 -0.766 4.251 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.591 0.818 4.874 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.852 2.092 4.423 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.297 2.979 3.882 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.982 2.634 2.733 1.00 0.00 H new ATOM 302 N LYS A 19 10.785 -1.250 1.293 1.00 0.00 N ATOM 303 CA LYS A 19 11.660 -2.412 0.991 1.00 0.00 C ATOM 304 C LYS A 19 12.753 -2.128 -0.112 1.00 0.00 C ATOM 305 O LYS A 19 13.693 -2.915 -0.252 1.00 0.00 O ATOM 306 CB LYS A 19 10.713 -3.583 0.608 1.00 0.00 C ATOM 307 CG LYS A 19 11.343 -4.993 0.622 1.00 0.00 C ATOM 308 CD LYS A 19 10.303 -6.105 0.373 1.00 0.00 C ATOM 309 CE LYS A 19 10.917 -7.516 0.412 1.00 0.00 C ATOM 310 NZ LYS A 19 9.894 -8.553 0.186 1.00 0.00 N ATOM 0 H LYS A 19 9.804 -1.409 1.061 1.00 0.00 H new ATOM 0 HA LYS A 19 12.258 -2.659 1.868 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.865 -3.578 1.293 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.317 -3.393 -0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.120 -5.048 -0.141 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.828 -5.162 1.584 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.516 -6.035 1.124 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.832 -5.945 -0.597 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.694 -7.598 -0.348 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.396 -7.680 1.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.339 -9.492 0.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.166 -8.489 0.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.455 -8.410 -0.746 1.00 0.00 H new