USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 190 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+ 154:sc= -0.0419 (180deg=-0.449) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00414 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.305 K(o=-0.3,f=-0.82) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.963 2.211 -6.199 1.00 0.00 N ATOM 2 CA GLU A 1 13.052 1.668 -5.157 1.00 0.00 C ATOM 3 C GLU A 1 13.796 1.414 -3.851 1.00 0.00 C ATOM 4 O GLU A 1 14.641 0.522 -3.769 1.00 0.00 O ATOM 5 CB GLU A 1 12.439 0.366 -5.677 1.00 0.00 C ATOM 6 CG GLU A 1 13.472 -0.681 -6.063 1.00 0.00 C ATOM 7 CD GLU A 1 13.400 -1.062 -7.529 1.00 0.00 C ATOM 8 OE1 GLU A 1 12.276 -1.136 -8.068 1.00 0.00 O ATOM 9 OE2 GLU A 1 14.467 -1.285 -8.137 1.00 0.00 O ATOM 0 H1 GLU A 1 13.595 1.970 -7.141 1.00 0.00 H new ATOM 0 H2 GLU A 1 14.022 3.245 -6.104 1.00 0.00 H new ATOM 0 H3 GLU A 1 14.910 1.798 -6.082 1.00 0.00 H new ATOM 0 HA GLU A 1 12.269 2.398 -4.951 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.783 -0.048 -4.912 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.817 0.588 -6.544 1.00 0.00 H new ATOM 0 HG2 GLU A 1 14.469 -0.302 -5.839 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.326 -1.572 -5.453 1.00 0.00 H new ATOM 18 N THR A 2 13.478 2.205 -2.831 1.00 0.00 N ATOM 19 CA THR A 2 14.117 2.066 -1.528 1.00 0.00 C ATOM 20 C THR A 2 13.220 1.295 -0.561 1.00 0.00 C ATOM 21 O THR A 2 12.014 1.180 -0.778 1.00 0.00 O ATOM 22 CB THR A 2 14.446 3.442 -0.948 1.00 0.00 C ATOM 23 OG1 THR A 2 13.273 4.081 -0.477 1.00 0.00 O ATOM 24 CG2 THR A 2 15.104 4.370 -1.946 1.00 0.00 C ATOM 0 H THR A 2 12.782 2.949 -2.882 1.00 0.00 H new ATOM 0 HA THR A 2 15.042 1.506 -1.663 1.00 0.00 H new ATOM 0 HB THR A 2 15.147 3.253 -0.135 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.504 4.959 -0.108 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.311 5.329 -1.470 1.00 0.00 H new ATOM 0 HG22 THR A 2 16.038 3.928 -2.293 1.00 0.00 H new ATOM 0 HG23 THR A 2 14.438 4.523 -2.795 1.00 0.00 H new ATOM 32 N PRO A 3 13.801 0.755 0.524 1.00 0.00 N ATOM 33 CA PRO A 3 13.049 -0.007 1.526 1.00 0.00 C ATOM 34 C PRO A 3 11.831 0.754 2.038 1.00 0.00 C ATOM 35 O PRO A 3 10.741 0.195 2.157 1.00 0.00 O ATOM 36 CB PRO A 3 14.063 -0.214 2.653 1.00 0.00 C ATOM 37 CG PRO A 3 15.392 -0.140 1.985 1.00 0.00 C ATOM 38 CD PRO A 3 15.235 0.845 0.859 1.00 0.00 C ATOM 0 HA PRO A 3 12.653 -0.936 1.117 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.963 0.553 3.421 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.919 -1.177 3.143 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.162 0.186 2.684 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.695 -1.117 1.609 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.514 1.853 1.165 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.864 0.585 0.007 1.00 0.00 H new ATOM 46 N ALA A 4 12.024 2.034 2.339 1.00 0.00 N ATOM 47 CA ALA A 4 10.942 2.873 2.838 1.00 0.00 C ATOM 48 C ALA A 4 9.813 2.976 1.819 1.00 0.00 C ATOM 49 O ALA A 4 8.640 2.815 2.158 1.00 0.00 O ATOM 50 CB ALA A 4 11.467 4.257 3.189 1.00 0.00 C ATOM 0 H ALA A 4 12.920 2.512 2.246 1.00 0.00 H new ATOM 0 HA ALA A 4 10.541 2.409 3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.648 4.873 3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.234 4.171 3.958 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.895 4.720 2.300 1.00 0.00 H new ATOM 56 N GLN A 5 10.173 3.246 0.569 1.00 0.00 N ATOM 57 CA GLN A 5 9.190 3.370 -0.500 1.00 0.00 C ATOM 58 C GLN A 5 8.407 2.072 -0.673 1.00 0.00 C ATOM 59 O GLN A 5 7.178 2.082 -0.746 1.00 0.00 O ATOM 60 CB GLN A 5 9.879 3.744 -1.815 1.00 0.00 C ATOM 61 CG GLN A 5 9.863 5.236 -2.106 1.00 0.00 C ATOM 62 CD GLN A 5 11.178 5.733 -2.675 1.00 0.00 C ATOM 63 OE1 GLN A 5 11.777 6.674 -2.154 1.00 0.00 O ATOM 64 NE2 GLN A 5 11.634 5.100 -3.750 1.00 0.00 N ATOM 0 H GLN A 5 11.139 3.383 0.271 1.00 0.00 H new ATOM 0 HA GLN A 5 8.491 4.161 -0.227 1.00 0.00 H new ATOM 0 HB2 GLN A 5 10.913 3.399 -1.785 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.390 3.217 -2.635 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.060 5.457 -2.810 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.640 5.779 -1.188 1.00 0.00 H new ATOM 0 HE21 GLN A 5 11.104 4.325 -4.148 1.00 0.00 H new ATOM 0 HE22 GLN A 5 12.514 5.389 -4.177 1.00 0.00 H new ATOM 73 N ARG A 6 9.126 0.956 -0.736 1.00 0.00 N ATOM 74 CA ARG A 6 8.498 -0.350 -0.898 1.00 0.00 C ATOM 75 C ARG A 6 7.538 -0.638 0.251 1.00 0.00 C ATOM 76 O ARG A 6 6.339 -0.823 0.040 1.00 0.00 O ATOM 77 CB ARG A 6 9.563 -1.446 -0.978 1.00 0.00 C ATOM 78 CG ARG A 6 10.005 -1.762 -2.397 1.00 0.00 C ATOM 79 CD ARG A 6 9.361 -3.039 -2.914 1.00 0.00 C ATOM 80 NE ARG A 6 8.305 -2.765 -3.886 1.00 0.00 N ATOM 81 CZ ARG A 6 7.446 -3.681 -4.325 1.00 0.00 C ATOM 82 NH1 ARG A 6 7.513 -4.931 -3.882 1.00 0.00 N ATOM 83 NH2 ARG A 6 6.516 -3.348 -5.210 1.00 0.00 N ATOM 0 H ARG A 6 10.144 0.930 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 6 7.929 -0.339 -1.828 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.432 -1.140 -0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.174 -2.354 -0.517 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.745 -0.931 -3.053 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.090 -1.863 -2.426 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.123 -3.669 -3.374 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.946 -3.601 -2.077 1.00 0.00 H new ATOM 0 HE ARG A 6 8.222 -1.816 -4.249 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.226 -5.193 -3.201 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.852 -5.629 -4.222 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.459 -2.389 -5.554 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.857 -4.050 -5.547 1.00 0.00 H new ATOM 97 N GLN A 7 8.073 -0.671 1.469 1.00 0.00 N ATOM 98 CA GLN A 7 7.263 -0.934 2.655 1.00 0.00 C ATOM 99 C GLN A 7 6.064 0.007 2.713 1.00 0.00 C ATOM 100 O GLN A 7 4.953 -0.405 3.049 1.00 0.00 O ATOM 101 CB GLN A 7 8.111 -0.786 3.921 1.00 0.00 C ATOM 102 CG GLN A 7 8.066 -2.005 4.828 1.00 0.00 C ATOM 103 CD GLN A 7 9.299 -2.127 5.701 1.00 0.00 C ATOM 104 OE1 GLN A 7 10.424 -2.173 5.204 1.00 0.00 O ATOM 105 NE2 GLN A 7 9.093 -2.182 7.012 1.00 0.00 N ATOM 0 H GLN A 7 9.063 -0.519 1.660 1.00 0.00 H new ATOM 0 HA GLN A 7 6.894 -1.958 2.595 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.145 -0.594 3.635 1.00 0.00 H new ATOM 0 HB3 GLN A 7 7.767 0.085 4.479 1.00 0.00 H new ATOM 0 HG2 GLN A 7 7.181 -1.950 5.461 1.00 0.00 H new ATOM 0 HG3 GLN A 7 7.966 -2.903 4.219 1.00 0.00 H new ATOM 0 HE21 GLN A 7 8.143 -2.141 7.381 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.885 -2.266 7.650 1.00 0.00 H new ATOM 114 N ALA A 8 6.297 1.270 2.375 1.00 0.00 N ATOM 115 CA ALA A 8 5.236 2.268 2.379 1.00 0.00 C ATOM 116 C ALA A 8 4.127 1.879 1.410 1.00 0.00 C ATOM 117 O ALA A 8 2.953 2.165 1.645 1.00 0.00 O ATOM 118 CB ALA A 8 5.797 3.637 2.024 1.00 0.00 C ATOM 0 H ALA A 8 7.211 1.626 2.095 1.00 0.00 H new ATOM 0 HA ALA A 8 4.812 2.315 3.382 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.993 4.373 2.031 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.554 3.920 2.755 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.246 3.600 1.032 1.00 0.00 H new ATOM 124 N ARG A 9 4.509 1.218 0.322 1.00 0.00 N ATOM 125 CA ARG A 9 3.548 0.781 -0.683 1.00 0.00 C ATOM 126 C ARG A 9 2.733 -0.401 -0.166 1.00 0.00 C ATOM 127 O ARG A 9 1.527 -0.482 -0.395 1.00 0.00 O ATOM 128 CB ARG A 9 4.269 0.398 -1.978 1.00 0.00 C ATOM 129 CG ARG A 9 3.886 1.267 -3.165 1.00 0.00 C ATOM 130 CD ARG A 9 2.688 0.697 -3.908 1.00 0.00 C ATOM 131 NE ARG A 9 2.091 1.673 -4.816 1.00 0.00 N ATOM 132 CZ ARG A 9 1.438 2.760 -4.411 1.00 0.00 C ATOM 133 NH1 ARG A 9 1.297 3.014 -3.115 1.00 0.00 N ATOM 134 NH2 ARG A 9 0.925 3.596 -5.303 1.00 0.00 N ATOM 0 H ARG A 9 5.477 0.974 0.114 1.00 0.00 H new ATOM 0 HA ARG A 9 2.868 1.607 -0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.345 0.467 -1.819 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.048 -0.643 -2.214 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.656 2.275 -2.820 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.733 1.349 -3.846 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.997 -0.182 -4.473 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.939 0.366 -3.188 1.00 0.00 H new ATOM 0 HE ARG A 9 2.180 1.512 -5.819 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.690 2.375 -2.424 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.796 3.848 -2.810 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.031 3.406 -6.300 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.425 4.429 -4.993 1.00 0.00 H new ATOM 148 N LEU A 10 3.401 -1.312 0.537 1.00 0.00 N ATOM 149 CA LEU A 10 2.736 -2.483 1.090 1.00 0.00 C ATOM 150 C LEU A 10 1.667 -2.069 2.095 1.00 0.00 C ATOM 151 O LEU A 10 0.513 -2.488 1.999 1.00 0.00 O ATOM 152 CB LEU A 10 3.755 -3.405 1.765 1.00 0.00 C ATOM 153 CG LEU A 10 5.100 -3.536 1.046 1.00 0.00 C ATOM 154 CD1 LEU A 10 5.931 -4.645 1.672 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.892 -3.799 -0.439 1.00 0.00 C ATOM 0 H LEU A 10 4.400 -1.260 0.736 1.00 0.00 H new ATOM 0 HA LEU A 10 2.258 -3.021 0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.937 -3.039 2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.315 -4.398 1.860 1.00 0.00 H new ATOM 0 HG LEU A 10 5.640 -2.595 1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.884 -4.725 1.149 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.111 -4.416 2.722 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.394 -5.590 1.594 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.860 -3.889 -0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.331 -4.724 -0.570 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.336 -2.972 -0.880 1.00 0.00 H new ATOM 167 N LEU A 11 2.058 -1.237 3.055 1.00 0.00 N ATOM 168 CA LEU A 11 1.136 -0.760 4.076 1.00 0.00 C ATOM 169 C LEU A 11 0.001 0.041 3.448 1.00 0.00 C ATOM 170 O LEU A 11 -1.171 -0.180 3.754 1.00 0.00 O ATOM 171 CB LEU A 11 1.878 0.097 5.094 1.00 0.00 C ATOM 172 CG LEU A 11 1.266 0.115 6.496 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.111 0.761 6.471 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.191 -1.293 7.066 1.00 0.00 C ATOM 0 H LEU A 11 3.009 -0.879 3.146 1.00 0.00 H new ATOM 0 HA LEU A 11 0.708 -1.625 4.582 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.905 -0.261 5.167 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.923 1.120 4.721 1.00 0.00 H new ATOM 0 HG LEU A 11 1.910 0.710 7.144 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.530 0.764 7.477 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.026 1.786 6.110 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.766 0.196 5.807 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.753 -1.259 8.064 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.572 -1.915 6.419 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.194 -1.716 7.124 1.00 0.00 H new ATOM 185 N ARG A 12 0.356 0.968 2.565 1.00 0.00 N ATOM 186 CA ARG A 12 -0.635 1.798 1.890 1.00 0.00 C ATOM 187 C ARG A 12 -1.547 0.943 1.018 1.00 0.00 C ATOM 188 O ARG A 12 -2.750 1.188 0.932 1.00 0.00 O ATOM 189 CB ARG A 12 0.056 2.864 1.039 1.00 0.00 C ATOM 190 CG ARG A 12 0.403 4.127 1.809 1.00 0.00 C ATOM 191 CD ARG A 12 1.130 5.133 0.931 1.00 0.00 C ATOM 192 NE ARG A 12 1.251 6.437 1.578 1.00 0.00 N ATOM 193 CZ ARG A 12 2.141 6.713 2.530 1.00 0.00 C ATOM 194 NH1 ARG A 12 2.989 5.781 2.946 1.00 0.00 N ATOM 195 NH2 ARG A 12 2.183 7.925 3.066 1.00 0.00 N ATOM 0 H ARG A 12 1.321 1.163 2.300 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.243 2.291 2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.969 2.444 0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.592 3.125 0.202 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.509 4.577 2.202 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.027 3.872 2.666 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.123 4.754 0.691 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.595 5.244 -0.012 1.00 0.00 H new ATOM 0 HE ARG A 12 0.617 7.180 1.284 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.962 4.847 2.536 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.668 5.998 3.675 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.534 8.645 2.749 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.864 8.137 3.795 1.00 0.00 H new ATOM 209 N MET A 13 -0.965 -0.065 0.374 1.00 0.00 N ATOM 210 CA MET A 13 -1.726 -0.962 -0.488 1.00 0.00 C ATOM 211 C MET A 13 -2.827 -1.659 0.303 1.00 0.00 C ATOM 212 O MET A 13 -4.008 -1.553 -0.029 1.00 0.00 O ATOM 213 CB MET A 13 -0.801 -2.001 -1.125 1.00 0.00 C ATOM 214 CG MET A 13 -0.278 -1.591 -2.493 1.00 0.00 C ATOM 215 SD MET A 13 -0.360 -2.929 -3.700 1.00 0.00 S ATOM 216 CE MET A 13 1.362 -3.415 -3.785 1.00 0.00 C ATOM 0 H MET A 13 0.030 -0.280 0.433 1.00 0.00 H new ATOM 0 HA MET A 13 -2.186 -0.368 -1.278 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.044 -2.179 -0.460 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.338 -2.945 -1.218 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.855 -0.742 -2.858 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.755 -1.257 -2.397 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.474 -4.236 -4.493 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.963 -2.568 -4.114 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.698 -3.737 -2.800 1.00 0.00 H new ATOM 226 N SER A 14 -2.432 -2.369 1.356 1.00 0.00 N ATOM 227 CA SER A 14 -3.385 -3.078 2.199 1.00 0.00 C ATOM 228 C SER A 14 -4.313 -2.094 2.904 1.00 0.00 C ATOM 229 O SER A 14 -5.475 -2.401 3.168 1.00 0.00 O ATOM 230 CB SER A 14 -2.649 -3.935 3.230 1.00 0.00 C ATOM 231 OG SER A 14 -2.456 -5.255 2.753 1.00 0.00 O ATOM 0 H SER A 14 -1.459 -2.468 1.644 1.00 0.00 H new ATOM 0 HA SER A 14 -3.986 -3.729 1.564 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.684 -3.484 3.460 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.218 -3.961 4.159 1.00 0.00 H new ATOM 0 HG SER A 14 -1.982 -5.781 3.430 1.00 0.00 H new ATOM 237 N ALA A 15 -3.790 -0.909 3.203 1.00 0.00 N ATOM 238 CA ALA A 15 -4.569 0.125 3.874 1.00 0.00 C ATOM 239 C ALA A 15 -5.806 0.487 3.061 1.00 0.00 C ATOM 240 O ALA A 15 -6.936 0.315 3.520 1.00 0.00 O ATOM 241 CB ALA A 15 -3.711 1.359 4.113 1.00 0.00 C ATOM 0 H ALA A 15 -2.829 -0.641 2.991 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.898 -0.265 4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.305 2.123 4.615 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.858 1.094 4.738 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.355 1.745 3.158 1.00 0.00 H new ATOM 247 N TYR A 16 -5.585 0.982 1.848 1.00 0.00 N ATOM 248 CA TYR A 16 -6.682 1.362 0.966 1.00 0.00 C ATOM 249 C TYR A 16 -7.566 0.158 0.661 1.00 0.00 C ATOM 250 O TYR A 16 -8.771 0.297 0.449 1.00 0.00 O ATOM 251 CB TYR A 16 -6.137 1.955 -0.335 1.00 0.00 C ATOM 252 CG TYR A 16 -7.215 2.391 -1.302 1.00 0.00 C ATOM 253 CD1 TYR A 16 -7.817 1.477 -2.158 1.00 0.00 C ATOM 254 CD2 TYR A 16 -7.631 3.715 -1.357 1.00 0.00 C ATOM 255 CE1 TYR A 16 -8.802 1.872 -3.043 1.00 0.00 C ATOM 256 CE2 TYR A 16 -8.616 4.117 -2.239 1.00 0.00 C ATOM 257 CZ TYR A 16 -9.198 3.192 -3.080 1.00 0.00 C ATOM 258 OH TYR A 16 -10.179 3.588 -3.960 1.00 0.00 O ATOM 0 H TYR A 16 -4.656 1.129 1.453 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.284 2.116 1.473 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.506 2.812 -0.097 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.501 1.216 -0.822 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.510 0.442 -2.131 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.177 4.442 -0.700 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.260 1.150 -3.703 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.928 5.150 -2.269 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.341 4.549 -3.858 1.00 0.00 H new ATOM 268 N ALA A 17 -6.959 -1.024 0.642 1.00 0.00 N ATOM 269 CA ALA A 17 -7.688 -2.255 0.367 1.00 0.00 C ATOM 270 C ALA A 17 -8.788 -2.479 1.399 1.00 0.00 C ATOM 271 O ALA A 17 -9.966 -2.571 1.055 1.00 0.00 O ATOM 272 CB ALA A 17 -6.732 -3.439 0.345 1.00 0.00 C ATOM 0 H ALA A 17 -5.962 -1.155 0.814 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.157 -2.163 -0.613 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.289 -4.353 0.139 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.983 -3.287 -0.432 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.238 -3.526 1.313 1.00 0.00 H new ATOM 278 N ALA A 18 -8.394 -2.565 2.665 1.00 0.00 N ATOM 279 CA ALA A 18 -9.345 -2.775 3.749 1.00 0.00 C ATOM 280 C ALA A 18 -10.341 -1.624 3.834 1.00 0.00 C ATOM 281 O ALA A 18 -11.525 -1.831 4.097 1.00 0.00 O ATOM 282 CB ALA A 18 -8.611 -2.940 5.071 1.00 0.00 C ATOM 0 H ALA A 18 -7.422 -2.492 2.965 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.902 -3.688 3.540 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.334 -3.096 5.872 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.944 -3.800 5.012 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.028 -2.042 5.278 1.00 0.00 H new ATOM 288 N LYS A 19 -9.851 -0.409 3.607 1.00 0.00 N ATOM 289 CA LYS A 19 -10.698 0.778 3.657 1.00 0.00 C ATOM 290 C LYS A 19 -11.822 0.685 2.630 1.00 0.00 C ATOM 291 O LYS A 19 -12.916 1.207 2.842 1.00 0.00 O ATOM 292 CB LYS A 19 -9.864 2.036 3.406 1.00 0.00 C ATOM 293 CG LYS A 19 -9.302 2.655 4.675 1.00 0.00 C ATOM 294 CD LYS A 19 -7.983 3.364 4.411 1.00 0.00 C ATOM 295 CE LYS A 19 -8.199 4.707 3.732 1.00 0.00 C ATOM 296 NZ LYS A 19 -7.054 5.077 2.855 1.00 0.00 N ATOM 0 H LYS A 19 -8.873 -0.221 3.387 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.141 0.838 4.651 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.040 1.788 2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.480 2.774 2.893 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.022 3.363 5.085 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.155 1.879 5.426 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.453 3.512 5.352 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.350 2.736 3.784 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.113 4.671 3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.340 5.478 4.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.241 5.999 2.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.186 5.136 3.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.935 4.355 2.116 1.00 0.00 H new ATOM 310 N ARG A 20 -11.544 0.015 1.516 1.00 0.00 N ATOM 311 CA ARG A 20 -12.531 -0.148 0.455 1.00 0.00 C ATOM 312 C ARG A 20 -12.414 -1.528 -0.187 1.00 0.00 C ATOM 313 O ARG A 20 -11.782 -1.687 -1.232 1.00 0.00 O ATOM 314 CB ARG A 20 -12.357 0.945 -0.604 1.00 0.00 C ATOM 315 CG ARG A 20 -13.631 1.730 -0.881 1.00 0.00 C ATOM 316 CD ARG A 20 -13.983 1.734 -2.361 1.00 0.00 C ATOM 317 NE ARG A 20 -13.952 3.080 -2.928 1.00 0.00 N ATOM 318 CZ ARG A 20 -14.786 4.055 -2.570 1.00 0.00 C ATOM 319 NH1 ARG A 20 -15.714 3.839 -1.647 1.00 0.00 N ATOM 320 NH2 ARG A 20 -14.690 5.250 -3.138 1.00 0.00 N ATOM 0 H ARG A 20 -10.643 -0.424 1.325 1.00 0.00 H new ATOM 0 HA ARG A 20 -13.524 -0.058 0.895 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -11.578 1.635 -0.278 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.012 0.489 -1.532 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.455 1.298 -0.313 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -13.508 2.756 -0.534 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.283 1.097 -2.902 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.976 1.306 -2.499 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.251 3.285 -3.640 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -15.792 2.922 -1.207 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -16.350 4.590 -1.377 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.978 5.421 -3.848 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.328 5.997 -2.865 1.00 0.00 H new ATOM 334 N GLN A 21 -13.027 -2.523 0.445 1.00 0.00 N ATOM 335 CA GLN A 21 -12.992 -3.889 -0.064 1.00 0.00 C ATOM 336 C GLN A 21 -14.246 -4.198 -0.876 1.00 0.00 C ATOM 337 O GLN A 21 -14.177 -4.837 -1.925 1.00 0.00 O ATOM 338 CB GLN A 21 -12.858 -4.883 1.093 1.00 0.00 C ATOM 339 CG GLN A 21 -11.449 -5.426 1.267 1.00 0.00 C ATOM 340 CD GLN A 21 -10.931 -6.116 0.019 1.00 0.00 C ATOM 341 OE1 GLN A 21 -11.706 -6.634 -0.784 1.00 0.00 O ATOM 342 NE2 GLN A 21 -9.614 -6.124 -0.149 1.00 0.00 N ATOM 0 H GLN A 21 -13.554 -2.409 1.311 1.00 0.00 H new ATOM 0 HA GLN A 21 -12.125 -3.986 -0.718 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -13.168 -4.396 2.018 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -13.542 -5.716 0.927 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -10.778 -4.608 1.530 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -11.435 -6.130 2.099 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.009 -5.682 0.543 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.207 -6.572 -0.970 1.00 0.00 H new ATOM 351 N ALA A 22 -15.389 -3.739 -0.381 1.00 0.00 N ATOM 352 CA ALA A 22 -16.660 -3.963 -1.056 1.00 0.00 C ATOM 353 C ALA A 22 -16.695 -3.257 -2.407 1.00 0.00 C ATOM 354 O ALA A 22 -16.608 -2.032 -2.481 1.00 0.00 O ATOM 355 CB ALA A 22 -17.812 -3.493 -0.182 1.00 0.00 C ATOM 0 H ALA A 22 -15.461 -3.208 0.487 1.00 0.00 H new ATOM 0 HA ALA A 22 -16.766 -5.033 -1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -18.756 -3.667 -0.699 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -17.806 -4.047 0.757 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -17.702 -2.428 0.024 1.00 0.00 H new ATOM 361 N SER A 23 -16.824 -4.039 -3.475 1.00 0.00 N ATOM 362 CA SER A 23 -16.871 -3.488 -4.824 1.00 0.00 C ATOM 363 C SER A 23 -15.586 -2.733 -5.148 1.00 0.00 C ATOM 364 O SER A 23 -14.658 -3.357 -5.703 1.00 0.00 O ATOM 365 CB SER A 23 -18.076 -2.558 -4.976 1.00 0.00 C ATOM 366 OG SER A 23 -18.467 -2.447 -6.334 1.00 0.00 O ATOM 367 OXT SER A 23 -15.520 -1.523 -4.846 1.00 0.00 O ATOM 0 H SER A 23 -16.898 -5.055 -3.432 1.00 0.00 H new ATOM 0 HA SER A 23 -16.970 -4.317 -5.525 1.00 0.00 H new ATOM 0 HB2 SER A 23 -18.909 -2.938 -4.384 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.830 -1.571 -4.583 1.00 0.00 H new ATOM 0 HG SER A 23 -19.240 -1.849 -6.404 1.00 0.00 H new TER 373 SER A 23