USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 333 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 4 MET CE :methyl -158:sc= -0.0815 (180deg=-0.738) USER MOD Single : A 6 SER OG : rot 180:sc= -0.234 USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.111) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.989 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc=-0.00728 K(o=-0.0073,f=-0.58) USER MOD Single : A 24 THR OG1 : rot -110:sc= -0.596 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.225 K(o=-0.23,f=-12!) USER MOD Single : A 32 LYS NZ :NH3+ -156:sc= -0.221 (180deg=-1.04) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 2 -0.835 -12.067 3.255 1.00 0.00 N ATOM 2 CA ILE A 2 -2.186 -11.779 2.717 1.00 0.00 C ATOM 3 C ILE A 2 -2.084 -10.979 1.421 1.00 0.00 C ATOM 4 O ILE A 2 -1.001 -10.704 0.946 1.00 0.00 O ATOM 5 CB ILE A 2 -2.943 -10.945 3.767 1.00 0.00 C ATOM 6 CG1 ILE A 2 -2.909 -11.661 5.148 1.00 0.00 C ATOM 7 CG2 ILE A 2 -4.438 -10.772 3.328 1.00 0.00 C ATOM 8 CD1 ILE A 2 -2.983 -10.612 6.246 1.00 0.00 C ATOM 0 HA ILE A 2 -2.707 -12.713 2.507 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.462 -9.970 3.848 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.744 -12.356 5.233 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.995 -12.247 5.247 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.970 -10.181 4.074 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.478 -10.262 2.365 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.907 -11.752 3.239 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.960 -11.102 7.219 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.133 -9.935 6.160 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.909 -10.046 6.147 1.00 0.00 H new ATOM 20 N ALA A 3 -3.212 -10.611 0.885 1.00 0.00 N ATOM 21 CA ALA A 3 -3.207 -9.830 -0.378 1.00 0.00 C ATOM 22 C ALA A 3 -2.423 -10.557 -1.465 1.00 0.00 C ATOM 23 O ALA A 3 -1.648 -11.449 -1.185 1.00 0.00 O ATOM 24 CB ALA A 3 -2.544 -8.476 -0.099 1.00 0.00 C ATOM 0 H ALA A 3 -4.135 -10.817 1.267 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.232 -9.700 -0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.528 -7.883 -1.014 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.109 -7.946 0.668 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.523 -8.635 0.247 1.00 0.00 H new ATOM 30 N MET A 4 -2.639 -10.169 -2.693 1.00 0.00 N ATOM 31 CA MET A 4 -1.909 -10.836 -3.796 1.00 0.00 C ATOM 32 C MET A 4 -0.381 -10.625 -3.636 1.00 0.00 C ATOM 33 O MET A 4 0.041 -9.650 -3.052 1.00 0.00 O ATOM 34 CB MET A 4 -2.368 -10.198 -5.127 1.00 0.00 C ATOM 35 CG MET A 4 -3.696 -10.827 -5.560 1.00 0.00 C ATOM 36 SD MET A 4 -4.586 -10.035 -6.924 1.00 0.00 S ATOM 37 CE MET A 4 -4.904 -8.455 -6.101 1.00 0.00 C ATOM 0 H MET A 4 -3.282 -9.428 -2.973 1.00 0.00 H new ATOM 0 HA MET A 4 -2.118 -11.906 -3.782 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.485 -9.121 -5.006 1.00 0.00 H new ATOM 0 HB3 MET A 4 -1.612 -10.352 -5.897 1.00 0.00 H new ATOM 0 HG2 MET A 4 -3.503 -11.863 -5.840 1.00 0.00 H new ATOM 0 HG3 MET A 4 -4.357 -10.849 -4.694 1.00 0.00 H new ATOM 0 HE1 MET A 4 -5.751 -7.961 -6.577 1.00 0.00 H new ATOM 0 HE2 MET A 4 -5.131 -8.632 -5.050 1.00 0.00 H new ATOM 0 HE3 MET A 4 -4.022 -7.820 -6.180 1.00 0.00 H new ATOM 47 N PRO A 5 0.430 -11.553 -4.158 1.00 0.00 N ATOM 48 CA PRO A 5 1.889 -11.427 -4.051 1.00 0.00 C ATOM 49 C PRO A 5 2.401 -10.171 -4.781 1.00 0.00 C ATOM 50 O PRO A 5 1.659 -9.501 -5.470 1.00 0.00 O ATOM 51 CB PRO A 5 2.453 -12.717 -4.737 1.00 0.00 C ATOM 52 CG PRO A 5 1.235 -13.469 -5.372 1.00 0.00 C ATOM 53 CD PRO A 5 -0.047 -12.769 -4.858 1.00 0.00 C ATOM 0 HA PRO A 5 2.206 -11.328 -3.013 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.187 -12.458 -5.500 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.960 -13.350 -4.009 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.284 -13.433 -6.460 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.240 -14.521 -5.087 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.714 -12.514 -5.682 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.607 -13.418 -4.184 1.00 0.00 H new ATOM 61 N SER A 6 3.667 -9.889 -4.602 1.00 0.00 N ATOM 62 CA SER A 6 4.267 -8.697 -5.262 1.00 0.00 C ATOM 63 C SER A 6 3.654 -7.389 -4.756 1.00 0.00 C ATOM 64 O SER A 6 4.150 -6.320 -5.052 1.00 0.00 O ATOM 65 CB SER A 6 4.024 -8.814 -6.781 1.00 0.00 C ATOM 66 OG SER A 6 4.106 -10.209 -7.038 1.00 0.00 O ATOM 0 H SER A 6 4.309 -10.435 -4.027 1.00 0.00 H new ATOM 0 HA SER A 6 5.331 -8.673 -5.029 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.050 -8.414 -7.061 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.771 -8.259 -7.348 1.00 0.00 H new ATOM 0 HG SER A 6 3.960 -10.375 -7.993 1.00 0.00 H new ATOM 72 N VAL A 7 2.589 -7.490 -4.003 1.00 0.00 N ATOM 73 CA VAL A 7 1.949 -6.251 -3.480 1.00 0.00 C ATOM 74 C VAL A 7 2.670 -5.758 -2.228 1.00 0.00 C ATOM 75 O VAL A 7 3.263 -4.698 -2.227 1.00 0.00 O ATOM 76 CB VAL A 7 0.485 -6.572 -3.119 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.150 -5.359 -2.431 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.295 -6.882 -4.401 1.00 0.00 C ATOM 0 H VAL A 7 2.141 -8.365 -3.732 1.00 0.00 H new ATOM 0 HA VAL A 7 2.001 -5.474 -4.242 1.00 0.00 H new ATOM 0 HB VAL A 7 0.457 -7.431 -2.449 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.185 -5.586 -2.176 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.405 -5.124 -1.522 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.122 -4.503 -3.105 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.331 -7.110 -4.150 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.264 -6.017 -5.064 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.154 -7.740 -4.902 1.00 0.00 H new ATOM 88 N ARG A 8 2.611 -6.537 -1.187 1.00 0.00 N ATOM 89 CA ARG A 8 3.288 -6.123 0.065 1.00 0.00 C ATOM 90 C ARG A 8 4.790 -5.955 -0.151 1.00 0.00 C ATOM 91 O ARG A 8 5.395 -5.042 0.377 1.00 0.00 O ATOM 92 CB ARG A 8 3.061 -7.214 1.124 1.00 0.00 C ATOM 93 CG ARG A 8 3.839 -6.849 2.398 1.00 0.00 C ATOM 94 CD ARG A 8 3.385 -7.750 3.554 1.00 0.00 C ATOM 95 NE ARG A 8 2.111 -7.217 4.112 1.00 0.00 N ATOM 96 CZ ARG A 8 1.612 -7.755 5.191 1.00 0.00 C ATOM 97 NH1 ARG A 8 2.240 -7.597 6.323 1.00 0.00 N ATOM 98 NH2 ARG A 8 0.501 -8.432 5.101 1.00 0.00 N ATOM 0 H ARG A 8 2.127 -7.434 -1.150 1.00 0.00 H new ATOM 0 HA ARG A 8 2.875 -5.167 0.388 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.998 -7.307 1.346 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.393 -8.181 0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.909 -6.968 2.229 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.671 -5.802 2.652 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.244 -8.772 3.202 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.151 -7.783 4.329 1.00 0.00 H new ATOM 0 HE ARG A 8 1.634 -6.440 3.656 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.107 -7.060 6.355 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.865 -8.010 7.177 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.037 -8.534 4.198 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.096 -8.860 5.933 1.00 0.00 H new ATOM 112 N LYS A 9 5.367 -6.835 -0.922 1.00 0.00 N ATOM 113 CA LYS A 9 6.825 -6.734 -1.175 1.00 0.00 C ATOM 114 C LYS A 9 7.192 -5.352 -1.670 1.00 0.00 C ATOM 115 O LYS A 9 8.181 -4.786 -1.254 1.00 0.00 O ATOM 116 CB LYS A 9 7.201 -7.779 -2.241 1.00 0.00 C ATOM 117 CG LYS A 9 7.153 -9.204 -1.605 1.00 0.00 C ATOM 118 CD LYS A 9 6.665 -10.229 -2.640 1.00 0.00 C ATOM 119 CE LYS A 9 6.454 -11.578 -1.945 1.00 0.00 C ATOM 120 NZ LYS A 9 5.197 -11.558 -1.142 1.00 0.00 N ATOM 0 H LYS A 9 4.894 -7.612 -1.383 1.00 0.00 H new ATOM 0 HA LYS A 9 7.367 -6.916 -0.247 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.512 -7.721 -3.083 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.198 -7.575 -2.631 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.143 -9.483 -1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.488 -9.203 -0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.734 -9.890 -3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.395 -10.329 -3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.406 -12.374 -2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.303 -11.798 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.941 -12.530 -0.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.342 -10.988 -0.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.430 -11.142 -1.708 1.00 0.00 H new ATOM 134 N TYR A 10 6.401 -4.829 -2.554 1.00 0.00 N ATOM 135 CA TYR A 10 6.706 -3.489 -3.069 1.00 0.00 C ATOM 136 C TYR A 10 6.768 -2.506 -1.905 1.00 0.00 C ATOM 137 O TYR A 10 7.704 -1.748 -1.767 1.00 0.00 O ATOM 138 CB TYR A 10 5.576 -3.090 -4.043 1.00 0.00 C ATOM 139 CG TYR A 10 5.544 -1.571 -4.202 1.00 0.00 C ATOM 140 CD1 TYR A 10 6.314 -0.948 -5.153 1.00 0.00 C ATOM 141 CD2 TYR A 10 4.764 -0.811 -3.365 1.00 0.00 C ATOM 142 CE1 TYR A 10 6.305 0.426 -5.268 1.00 0.00 C ATOM 143 CE2 TYR A 10 4.750 0.556 -3.472 1.00 0.00 C ATOM 144 CZ TYR A 10 5.522 1.191 -4.427 1.00 0.00 C ATOM 145 OH TYR A 10 5.506 2.565 -4.541 1.00 0.00 O ATOM 0 H TYR A 10 5.565 -5.272 -2.936 1.00 0.00 H new ATOM 0 HA TYR A 10 7.666 -3.478 -3.585 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.734 -3.563 -5.012 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.617 -3.446 -3.667 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.931 -1.538 -5.815 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.156 -1.295 -2.615 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.914 0.906 -6.020 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.132 1.140 -2.806 1.00 0.00 H new ATOM 0 HH TYR A 10 4.899 2.942 -3.870 1.00 0.00 H new ATOM 155 N ALA A 11 5.762 -2.542 -1.102 1.00 0.00 N ATOM 156 CA ALA A 11 5.715 -1.636 0.060 1.00 0.00 C ATOM 157 C ALA A 11 7.011 -1.696 0.842 1.00 0.00 C ATOM 158 O ALA A 11 7.562 -0.686 1.231 1.00 0.00 O ATOM 159 CB ALA A 11 4.566 -2.093 0.974 1.00 0.00 C ATOM 0 H ALA A 11 4.961 -3.166 -1.200 1.00 0.00 H new ATOM 0 HA ALA A 11 5.564 -0.614 -0.286 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.510 -1.438 1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.625 -2.050 0.425 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.747 -3.116 1.302 1.00 0.00 H new ATOM 165 N ARG A 12 7.470 -2.885 1.055 1.00 0.00 N ATOM 166 CA ARG A 12 8.728 -3.058 1.811 1.00 0.00 C ATOM 167 C ARG A 12 9.889 -2.369 1.107 1.00 0.00 C ATOM 168 O ARG A 12 10.668 -1.674 1.728 1.00 0.00 O ATOM 169 CB ARG A 12 9.033 -4.559 1.916 1.00 0.00 C ATOM 170 CG ARG A 12 8.023 -5.211 2.862 1.00 0.00 C ATOM 171 CD ARG A 12 8.290 -6.716 2.921 1.00 0.00 C ATOM 172 NE ARG A 12 9.722 -6.940 3.264 1.00 0.00 N ATOM 173 CZ ARG A 12 10.261 -8.106 3.035 1.00 0.00 C ATOM 174 NH1 ARG A 12 10.808 -8.331 1.871 1.00 0.00 N ATOM 175 NH2 ARG A 12 10.233 -9.009 3.976 1.00 0.00 N ATOM 0 H ARG A 12 7.028 -3.748 0.738 1.00 0.00 H new ATOM 0 HA ARG A 12 8.608 -2.613 2.799 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.980 -5.023 0.931 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.047 -4.712 2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.105 -4.775 3.858 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.007 -5.023 2.515 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.647 -7.184 3.666 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.056 -7.178 1.962 1.00 0.00 H new ATOM 0 HE ARG A 12 10.276 -6.189 3.674 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.809 -7.601 1.158 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.234 -9.237 1.674 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.795 -8.798 4.873 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.649 -9.926 3.815 1.00 0.00 H new ATOM 189 N GLU A 13 9.983 -2.569 -0.179 1.00 0.00 N ATOM 190 CA GLU A 13 11.092 -1.927 -0.933 1.00 0.00 C ATOM 191 C GLU A 13 11.137 -0.426 -0.660 1.00 0.00 C ATOM 192 O GLU A 13 12.169 0.111 -0.311 1.00 0.00 O ATOM 193 CB GLU A 13 10.866 -2.160 -2.439 1.00 0.00 C ATOM 194 CG GLU A 13 11.221 -3.608 -2.779 1.00 0.00 C ATOM 195 CD GLU A 13 11.038 -3.836 -4.281 1.00 0.00 C ATOM 196 OE1 GLU A 13 9.894 -4.014 -4.666 1.00 0.00 O ATOM 197 OE2 GLU A 13 12.053 -3.820 -4.958 1.00 0.00 O ATOM 0 H GLU A 13 9.347 -3.142 -0.733 1.00 0.00 H new ATOM 0 HA GLU A 13 12.037 -2.366 -0.614 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.827 -1.956 -2.700 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.481 -1.475 -3.022 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.251 -3.819 -2.491 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.586 -4.292 -2.216 1.00 0.00 H new ATOM 204 N LYS A 14 10.016 0.228 -0.827 1.00 0.00 N ATOM 205 CA LYS A 14 9.985 1.696 -0.578 1.00 0.00 C ATOM 206 C LYS A 14 9.845 1.992 0.911 1.00 0.00 C ATOM 207 O LYS A 14 9.956 3.126 1.333 1.00 0.00 O ATOM 208 CB LYS A 14 8.767 2.292 -1.315 1.00 0.00 C ATOM 209 CG LYS A 14 8.974 2.183 -2.845 1.00 0.00 C ATOM 210 CD LYS A 14 8.112 3.248 -3.569 1.00 0.00 C ATOM 211 CE LYS A 14 8.881 4.579 -3.645 1.00 0.00 C ATOM 212 NZ LYS A 14 9.850 4.556 -4.777 1.00 0.00 N ATOM 0 H LYS A 14 9.132 -0.187 -1.121 1.00 0.00 H new ATOM 0 HA LYS A 14 10.916 2.135 -0.937 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.860 1.763 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.633 3.336 -1.030 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.026 2.326 -3.090 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.700 1.185 -3.188 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.861 2.905 -4.573 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.172 3.391 -3.037 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.180 5.404 -3.774 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.410 4.754 -2.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.361 5.461 -4.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.529 3.781 -4.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.337 4.410 -5.670 1.00 0.00 H new ATOM 226 N GLY A 15 9.603 0.967 1.684 1.00 0.00 N ATOM 227 CA GLY A 15 9.454 1.178 3.153 1.00 0.00 C ATOM 228 C GLY A 15 8.147 1.913 3.452 1.00 0.00 C ATOM 229 O GLY A 15 8.147 3.091 3.752 1.00 0.00 O ATOM 0 H GLY A 15 9.503 0.003 1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.466 0.218 3.669 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.298 1.754 3.532 1.00 0.00 H new ATOM 233 N VAL A 16 7.052 1.199 3.363 1.00 0.00 N ATOM 234 CA VAL A 16 5.726 1.830 3.637 1.00 0.00 C ATOM 235 C VAL A 16 4.795 0.835 4.329 1.00 0.00 C ATOM 236 O VAL A 16 4.583 -0.261 3.849 1.00 0.00 O ATOM 237 CB VAL A 16 5.109 2.250 2.280 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.629 2.613 2.462 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.855 3.477 1.750 1.00 0.00 C ATOM 0 H VAL A 16 7.020 0.211 3.113 1.00 0.00 H new ATOM 0 HA VAL A 16 5.855 2.693 4.290 1.00 0.00 H new ATOM 0 HB VAL A 16 5.194 1.420 1.578 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.206 2.907 1.501 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.087 1.750 2.848 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.541 3.441 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.426 3.779 0.794 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.763 4.295 2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.908 3.232 1.614 1.00 0.00 H new ATOM 249 N ASP A 17 4.257 1.239 5.446 1.00 0.00 N ATOM 250 CA ASP A 17 3.342 0.336 6.182 1.00 0.00 C ATOM 251 C ASP A 17 2.004 0.222 5.456 1.00 0.00 C ATOM 252 O ASP A 17 1.162 1.093 5.554 1.00 0.00 O ATOM 253 CB ASP A 17 3.106 0.924 7.579 1.00 0.00 C ATOM 254 CG ASP A 17 2.414 -0.119 8.457 1.00 0.00 C ATOM 255 OD1 ASP A 17 1.736 -0.950 7.877 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.602 -0.025 9.658 1.00 0.00 O ATOM 0 H ASP A 17 4.413 2.151 5.876 1.00 0.00 H new ATOM 0 HA ASP A 17 3.788 -0.656 6.249 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.055 1.221 8.026 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.492 1.822 7.509 1.00 0.00 H new ATOM 261 N ILE A 18 1.838 -0.857 4.740 1.00 0.00 N ATOM 262 CA ILE A 18 0.570 -1.067 3.988 1.00 0.00 C ATOM 263 C ILE A 18 -0.652 -0.649 4.811 1.00 0.00 C ATOM 264 O ILE A 18 -1.573 -0.039 4.305 1.00 0.00 O ATOM 265 CB ILE A 18 0.483 -2.571 3.636 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.465 -2.773 2.457 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.050 -3.384 4.845 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.428 -4.242 2.010 1.00 0.00 C ATOM 0 H ILE A 18 2.527 -1.603 4.644 1.00 0.00 H new ATOM 0 HA ILE A 18 0.573 -0.451 3.089 1.00 0.00 H new ATOM 0 HB ILE A 18 1.483 -2.919 3.378 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.480 -2.495 2.742 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.177 -2.124 1.630 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.104 -4.439 4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.623 -3.258 5.693 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.044 -3.026 5.114 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.106 -4.383 1.168 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.586 -4.505 1.708 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.738 -4.882 2.836 1.00 0.00 H new ATOM 280 N ARG A 19 -0.623 -0.991 6.055 1.00 0.00 N ATOM 281 CA ARG A 19 -1.759 -0.639 6.951 1.00 0.00 C ATOM 282 C ARG A 19 -2.107 0.854 6.887 1.00 0.00 C ATOM 283 O ARG A 19 -3.245 1.215 6.658 1.00 0.00 O ATOM 284 CB ARG A 19 -1.352 -0.989 8.397 1.00 0.00 C ATOM 285 CG ARG A 19 -2.594 -0.946 9.321 1.00 0.00 C ATOM 286 CD ARG A 19 -3.335 -2.293 9.269 1.00 0.00 C ATOM 287 NE ARG A 19 -2.397 -3.383 9.660 1.00 0.00 N ATOM 288 CZ ARG A 19 -2.741 -4.625 9.457 1.00 0.00 C ATOM 289 NH1 ARG A 19 -3.974 -4.890 9.127 1.00 0.00 N ATOM 290 NH2 ARG A 19 -1.840 -5.560 9.593 1.00 0.00 N ATOM 0 H ARG A 19 0.139 -1.502 6.500 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.637 -1.198 6.628 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.900 -1.981 8.427 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.599 -0.285 8.752 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.289 -0.729 10.345 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.261 -0.142 9.010 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.193 -2.276 9.942 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.721 -2.471 8.265 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.495 -3.160 10.082 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.650 -4.133 9.032 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.262 -5.855 8.964 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.885 -5.314 9.854 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.091 -6.536 9.438 1.00 0.00 H new ATOM 304 N LEU A 20 -1.125 1.691 7.089 1.00 0.00 N ATOM 305 CA LEU A 20 -1.386 3.154 7.045 1.00 0.00 C ATOM 306 C LEU A 20 -1.977 3.593 5.709 1.00 0.00 C ATOM 307 O LEU A 20 -2.713 4.559 5.644 1.00 0.00 O ATOM 308 CB LEU A 20 -0.053 3.893 7.238 1.00 0.00 C ATOM 309 CG LEU A 20 0.530 3.573 8.627 1.00 0.00 C ATOM 310 CD1 LEU A 20 1.911 4.244 8.750 1.00 0.00 C ATOM 311 CD2 LEU A 20 -0.407 4.117 9.732 1.00 0.00 C ATOM 0 H LEU A 20 -0.159 1.425 7.281 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.102 3.389 7.832 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.652 3.597 6.461 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.205 4.968 7.137 1.00 0.00 H new ATOM 0 HG LEU A 20 0.625 2.493 8.744 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.336 4.025 9.730 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.573 3.860 7.974 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.803 5.322 8.634 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.013 3.886 10.711 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.507 5.197 9.625 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.388 3.651 9.639 1.00 0.00 H new ATOM 323 N VAL A 21 -1.651 2.886 4.670 1.00 0.00 N ATOM 324 CA VAL A 21 -2.193 3.268 3.339 1.00 0.00 C ATOM 325 C VAL A 21 -3.716 3.251 3.329 1.00 0.00 C ATOM 326 O VAL A 21 -4.338 2.381 3.906 1.00 0.00 O ATOM 327 CB VAL A 21 -1.671 2.278 2.288 1.00 0.00 C ATOM 328 CG1 VAL A 21 -1.966 2.835 0.893 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.154 2.120 2.447 1.00 0.00 C ATOM 0 H VAL A 21 -1.040 2.069 4.681 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.865 4.282 3.112 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.158 1.312 2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.599 2.139 0.138 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.041 2.966 0.773 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.468 3.797 0.772 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.219 1.417 1.702 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.329 3.087 2.308 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.070 1.743 3.445 1.00 0.00 H new ATOM 339 N GLN A 22 -4.289 4.230 2.661 1.00 0.00 N ATOM 340 CA GLN A 22 -5.770 4.320 2.579 1.00 0.00 C ATOM 341 C GLN A 22 -6.212 4.758 1.183 1.00 0.00 C ATOM 342 O GLN A 22 -6.799 5.808 1.018 1.00 0.00 O ATOM 343 CB GLN A 22 -6.218 5.381 3.587 1.00 0.00 C ATOM 344 CG GLN A 22 -7.737 5.298 3.775 1.00 0.00 C ATOM 345 CD GLN A 22 -8.162 6.247 4.899 1.00 0.00 C ATOM 346 OE1 GLN A 22 -7.519 6.338 5.926 1.00 0.00 O ATOM 347 NE2 GLN A 22 -9.239 6.967 4.746 1.00 0.00 N ATOM 0 H GLN A 22 -3.785 4.969 2.171 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.210 3.345 2.791 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.714 5.227 4.541 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.938 6.374 3.235 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.245 5.564 2.848 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.030 4.276 4.017 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.783 6.895 3.886 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.537 7.602 5.486 1.00 0.00 H new ATOM 356 N GLY A 23 -5.919 3.947 0.199 1.00 0.00 N ATOM 357 CA GLY A 23 -6.322 4.314 -1.194 1.00 0.00 C ATOM 358 C GLY A 23 -7.790 3.959 -1.425 1.00 0.00 C ATOM 359 O GLY A 23 -8.677 4.668 -0.994 1.00 0.00 O ATOM 0 H GLY A 23 -5.426 3.059 0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.167 5.381 -1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.695 3.788 -1.913 1.00 0.00 H new ATOM 363 N THR A 24 -8.016 2.865 -2.102 1.00 0.00 N ATOM 364 CA THR A 24 -9.405 2.447 -2.370 1.00 0.00 C ATOM 365 C THR A 24 -9.983 1.738 -1.151 1.00 0.00 C ATOM 366 O THR A 24 -11.116 1.961 -0.774 1.00 0.00 O ATOM 367 CB THR A 24 -9.374 1.477 -3.555 1.00 0.00 C ATOM 368 OG1 THR A 24 -8.134 0.807 -3.449 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.288 2.245 -4.883 1.00 0.00 C ATOM 0 H THR A 24 -7.294 2.249 -2.477 1.00 0.00 H new ATOM 0 HA THR A 24 -10.026 3.315 -2.591 1.00 0.00 H new ATOM 0 HB THR A 24 -10.258 0.839 -3.540 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.543 1.095 -4.176 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.267 1.537 -5.712 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.156 2.896 -4.984 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.379 2.847 -4.897 1.00 0.00 H new ATOM 377 N GLY A 25 -9.185 0.892 -0.562 1.00 0.00 N ATOM 378 CA GLY A 25 -9.652 0.149 0.636 1.00 0.00 C ATOM 379 C GLY A 25 -8.453 -0.396 1.415 1.00 0.00 C ATOM 380 O GLY A 25 -7.725 -1.234 0.926 1.00 0.00 O ATOM 0 H GLY A 25 -8.232 0.685 -0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.242 0.806 1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.303 -0.671 0.334 1.00 0.00 H new ATOM 384 N LYS A 26 -8.269 0.099 2.611 1.00 0.00 N ATOM 385 CA LYS A 26 -7.125 -0.380 3.431 1.00 0.00 C ATOM 386 C LYS A 26 -7.409 -1.764 4.009 1.00 0.00 C ATOM 387 O LYS A 26 -7.374 -1.954 5.209 1.00 0.00 O ATOM 388 CB LYS A 26 -6.920 0.600 4.599 1.00 0.00 C ATOM 389 CG LYS A 26 -8.269 0.861 5.283 1.00 0.00 C ATOM 390 CD LYS A 26 -8.024 1.501 6.653 1.00 0.00 C ATOM 391 CE LYS A 26 -9.368 1.713 7.355 1.00 0.00 C ATOM 392 NZ LYS A 26 -9.159 2.230 8.737 1.00 0.00 N ATOM 0 H LYS A 26 -8.857 0.808 3.050 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.239 -0.437 2.799 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.210 0.187 5.315 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.497 1.536 4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.882 1.518 4.666 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.819 -0.073 5.398 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.381 0.861 7.257 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.507 2.453 6.536 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.976 2.416 6.785 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.918 0.773 7.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.080 2.368 9.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.597 1.545 9.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.653 3.138 8.695 1.00 0.00 H new ATOM 406 N ASN A 27 -7.684 -2.709 3.149 1.00 0.00 N ATOM 407 CA ASN A 27 -7.973 -4.089 3.633 1.00 0.00 C ATOM 408 C ASN A 27 -7.545 -5.119 2.601 1.00 0.00 C ATOM 409 O ASN A 27 -6.756 -4.835 1.725 1.00 0.00 O ATOM 410 CB ASN A 27 -9.489 -4.213 3.869 1.00 0.00 C ATOM 411 CG ASN A 27 -10.238 -3.879 2.577 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.645 -3.580 1.560 1.00 0.00 O ATOM 413 ND2 ASN A 27 -11.544 -3.915 2.578 1.00 0.00 N ATOM 0 H ASN A 27 -7.721 -2.585 2.137 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.421 -4.270 4.555 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.735 -5.224 4.193 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.800 -3.538 4.666 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -12.061 -3.693 1.727 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -12.047 -4.166 3.429 1.00 0.00 H new ATOM 420 N GLY A 28 -8.067 -6.296 2.724 1.00 0.00 N ATOM 421 CA GLY A 28 -7.699 -7.359 1.754 1.00 0.00 C ATOM 422 C GLY A 28 -7.847 -6.852 0.318 1.00 0.00 C ATOM 423 O GLY A 28 -7.406 -7.494 -0.614 1.00 0.00 O ATOM 0 H GLY A 28 -8.730 -6.572 3.449 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.672 -7.678 1.929 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.334 -8.232 1.905 1.00 0.00 H new ATOM 427 N ARG A 29 -8.470 -5.698 0.168 1.00 0.00 N ATOM 428 CA ARG A 29 -8.662 -5.124 -1.209 1.00 0.00 C ATOM 429 C ARG A 29 -7.707 -3.968 -1.478 1.00 0.00 C ATOM 430 O ARG A 29 -8.057 -3.015 -2.146 1.00 0.00 O ATOM 431 CB ARG A 29 -10.108 -4.610 -1.326 1.00 0.00 C ATOM 432 CG ARG A 29 -11.079 -5.700 -0.842 1.00 0.00 C ATOM 433 CD ARG A 29 -10.790 -7.016 -1.582 1.00 0.00 C ATOM 434 NE ARG A 29 -11.996 -7.898 -1.497 1.00 0.00 N ATOM 435 CZ ARG A 29 -11.853 -9.195 -1.585 1.00 0.00 C ATOM 436 NH1 ARG A 29 -11.056 -9.681 -2.496 1.00 0.00 N ATOM 437 NH2 ARG A 29 -12.514 -9.960 -0.760 1.00 0.00 N ATOM 0 H ARG A 29 -8.849 -5.136 0.930 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.458 -5.907 -1.939 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.233 -3.706 -0.731 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.329 -4.344 -2.360 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.972 -5.845 0.233 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.108 -5.389 -1.021 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.543 -6.815 -2.625 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.927 -7.515 -1.140 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.923 -7.491 -1.371 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.557 -9.052 -3.125 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.932 -10.690 -2.579 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.130 -9.544 -0.061 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.415 -10.974 -0.814 1.00 0.00 H new ATOM 451 N VAL A 30 -6.518 -4.071 -0.954 1.00 0.00 N ATOM 452 CA VAL A 30 -5.522 -2.984 -1.174 1.00 0.00 C ATOM 453 C VAL A 30 -4.878 -3.186 -2.547 1.00 0.00 C ATOM 454 O VAL A 30 -4.511 -4.290 -2.898 1.00 0.00 O ATOM 455 CB VAL A 30 -4.444 -3.066 -0.047 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.126 -2.426 -0.513 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.955 -2.300 1.180 1.00 0.00 C ATOM 0 H VAL A 30 -6.194 -4.854 -0.387 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.997 -2.004 -1.144 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.264 -4.113 0.196 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.387 -2.493 0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.757 -2.952 -1.393 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.298 -1.379 -0.762 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.211 -2.349 1.975 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.131 -1.258 0.911 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.887 -2.747 1.526 1.00 0.00 H new ATOM 467 N LEU A 31 -4.749 -2.117 -3.303 1.00 0.00 N ATOM 468 CA LEU A 31 -4.126 -2.255 -4.673 1.00 0.00 C ATOM 469 C LEU A 31 -2.672 -1.794 -4.683 1.00 0.00 C ATOM 470 O LEU A 31 -2.163 -1.298 -3.699 1.00 0.00 O ATOM 471 CB LEU A 31 -4.923 -1.357 -5.651 1.00 0.00 C ATOM 472 CG LEU A 31 -6.235 -2.050 -6.043 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.180 -2.104 -4.833 1.00 0.00 C ATOM 474 CD2 LEU A 31 -6.896 -1.244 -7.165 1.00 0.00 C ATOM 0 H LEU A 31 -5.039 -1.174 -3.044 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.154 -3.305 -4.963 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.135 -0.395 -5.185 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.327 -1.156 -6.541 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.028 -3.066 -6.378 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.109 -2.597 -5.119 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.706 -2.663 -4.026 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.396 -1.091 -4.495 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.831 -1.724 -7.456 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.101 -0.233 -6.814 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.227 -1.201 -8.025 1.00 0.00 H new ATOM 486 N LYS A 32 -2.019 -1.994 -5.803 1.00 0.00 N ATOM 487 CA LYS A 32 -0.608 -1.570 -5.898 1.00 0.00 C ATOM 488 C LYS A 32 -0.573 -0.063 -6.044 1.00 0.00 C ATOM 489 O LYS A 32 0.324 0.596 -5.556 1.00 0.00 O ATOM 490 CB LYS A 32 0.032 -2.219 -7.139 1.00 0.00 C ATOM 491 CG LYS A 32 1.555 -2.059 -7.059 1.00 0.00 C ATOM 492 CD LYS A 32 2.206 -2.894 -8.163 1.00 0.00 C ATOM 493 CE LYS A 32 3.713 -2.618 -8.181 1.00 0.00 C ATOM 494 NZ LYS A 32 3.976 -1.156 -8.309 1.00 0.00 N ATOM 0 H LYS A 32 -2.406 -2.428 -6.641 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.059 -1.874 -5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.233 -3.275 -7.190 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.348 -1.751 -8.047 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.829 -1.010 -7.170 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.916 -2.381 -6.082 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.020 -3.954 -7.991 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.767 -2.646 -9.130 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.169 -2.996 -7.266 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.176 -3.151 -9.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.920 -1.008 -8.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.259 -0.727 -8.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.932 -0.712 -7.370 1.00 0.00 H new ATOM 508 N GLU A 33 -1.566 0.459 -6.726 1.00 0.00 N ATOM 509 CA GLU A 33 -1.622 1.919 -6.916 1.00 0.00 C ATOM 510 C GLU A 33 -1.970 2.548 -5.585 1.00 0.00 C ATOM 511 O GLU A 33 -1.797 3.730 -5.370 1.00 0.00 O ATOM 512 CB GLU A 33 -2.730 2.239 -7.937 1.00 0.00 C ATOM 513 CG GLU A 33 -2.615 3.704 -8.369 1.00 0.00 C ATOM 514 CD GLU A 33 -1.346 3.885 -9.201 1.00 0.00 C ATOM 515 OE1 GLU A 33 -1.072 2.982 -9.974 1.00 0.00 O ATOM 516 OE2 GLU A 33 -0.722 4.916 -9.017 1.00 0.00 O ATOM 0 H GLU A 33 -2.328 -0.069 -7.151 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.668 2.303 -7.278 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.641 1.585 -8.804 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.710 2.054 -7.497 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.490 3.994 -8.951 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.586 4.352 -7.493 1.00 0.00 H new ATOM 523 N ASP A 34 -2.456 1.711 -4.708 1.00 0.00 N ATOM 524 CA ASP A 34 -2.838 2.168 -3.371 1.00 0.00 C ATOM 525 C ASP A 34 -1.596 2.683 -2.644 1.00 0.00 C ATOM 526 O ASP A 34 -1.554 3.804 -2.170 1.00 0.00 O ATOM 527 CB ASP A 34 -3.413 0.927 -2.636 1.00 0.00 C ATOM 528 CG ASP A 34 -4.497 1.329 -1.652 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.243 2.261 -0.912 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.524 0.663 -1.690 1.00 0.00 O ATOM 0 H ASP A 34 -2.601 0.716 -4.879 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.570 2.975 -3.408 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.820 0.225 -3.364 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.612 0.409 -2.108 1.00 0.00 H new ATOM 535 N ILE A 35 -0.599 1.839 -2.587 1.00 0.00 N ATOM 536 CA ILE A 35 0.647 2.224 -1.915 1.00 0.00 C ATOM 537 C ILE A 35 1.425 3.223 -2.763 1.00 0.00 C ATOM 538 O ILE A 35 2.087 4.103 -2.245 1.00 0.00 O ATOM 539 CB ILE A 35 1.492 0.963 -1.716 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.599 -0.172 -1.211 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.585 1.274 -0.668 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.449 -1.303 -0.621 1.00 0.00 C ATOM 0 H ILE A 35 -0.608 0.899 -2.983 1.00 0.00 H new ATOM 0 HA ILE A 35 0.416 2.690 -0.957 1.00 0.00 H new ATOM 0 HB ILE A 35 1.951 0.660 -2.657 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.088 0.207 -0.454 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.009 -0.556 -2.030 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.200 0.388 -0.510 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.211 2.091 -1.027 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.116 1.562 0.273 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.797 -2.101 -0.267 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.118 -1.694 -1.388 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.038 -0.919 0.212 1.00 0.00 H new ATOM 554 N ASP A 36 1.341 3.073 -4.061 1.00 0.00 N ATOM 555 CA ASP A 36 2.074 4.014 -4.941 1.00 0.00 C ATOM 556 C ASP A 36 1.759 5.443 -4.530 1.00 0.00 C ATOM 557 O ASP A 36 2.627 6.293 -4.492 1.00 0.00 O ATOM 558 CB ASP A 36 1.610 3.793 -6.391 1.00 0.00 C ATOM 559 CG ASP A 36 2.618 4.436 -7.348 1.00 0.00 C ATOM 560 OD1 ASP A 36 3.653 3.819 -7.537 1.00 0.00 O ATOM 561 OD2 ASP A 36 2.295 5.507 -7.836 1.00 0.00 O ATOM 0 H ASP A 36 0.803 2.349 -4.538 1.00 0.00 H new ATOM 0 HA ASP A 36 3.147 3.841 -4.857 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.523 2.727 -6.599 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.622 4.228 -6.539 1.00 0.00 H new ATOM 566 N ALA A 37 0.511 5.675 -4.229 1.00 0.00 N ATOM 567 CA ALA A 37 0.097 7.031 -3.815 1.00 0.00 C ATOM 568 C ALA A 37 0.671 7.363 -2.442 1.00 0.00 C ATOM 569 O ALA A 37 1.036 8.489 -2.175 1.00 0.00 O ATOM 570 CB ALA A 37 -1.436 7.065 -3.731 1.00 0.00 C ATOM 0 H ALA A 37 -0.235 4.980 -4.254 1.00 0.00 H new ATOM 0 HA ALA A 37 0.463 7.759 -4.539 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.762 8.060 -3.426 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.859 6.828 -4.707 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.777 6.332 -3.000 1.00 0.00 H new ATOM 576 N PHE A 38 0.734 6.371 -1.587 1.00 0.00 N ATOM 577 CA PHE A 38 1.283 6.614 -0.228 1.00 0.00 C ATOM 578 C PHE A 38 2.543 7.463 -0.280 1.00 0.00 C ATOM 579 O PHE A 38 2.549 8.607 0.130 1.00 0.00 O ATOM 580 CB PHE A 38 1.660 5.277 0.396 1.00 0.00 C ATOM 581 CG PHE A 38 1.996 5.515 1.852 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.989 5.591 2.775 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.313 5.647 2.267 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.273 5.786 4.108 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.601 5.845 3.603 1.00 0.00 C ATOM 586 CZ PHE A 38 2.578 5.914 4.523 1.00 0.00 C ATOM 0 H PHE A 38 0.431 5.415 -1.774 1.00 0.00 H new ATOM 0 HA PHE A 38 0.521 7.134 0.353 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.836 4.569 0.306 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.512 4.841 -0.125 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.038 5.497 2.455 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.114 5.595 1.544 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.470 5.839 4.829 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.627 5.946 3.926 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.800 6.068 5.569 1.00 0.00 H new ATOM 596 N LEU A 39 3.592 6.875 -0.786 1.00 0.00 N ATOM 597 CA LEU A 39 4.869 7.605 -0.883 1.00 0.00 C ATOM 598 C LEU A 39 4.827 8.604 -2.046 1.00 0.00 C ATOM 599 O LEU A 39 5.133 9.770 -1.884 1.00 0.00 O ATOM 600 CB LEU A 39 5.983 6.554 -1.135 1.00 0.00 C ATOM 601 CG LEU A 39 7.357 7.060 -0.618 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.628 8.480 -1.148 1.00 0.00 C ATOM 603 CD2 LEU A 39 7.383 7.062 0.933 1.00 0.00 C ATOM 0 H LEU A 39 3.611 5.917 -1.135 1.00 0.00 H new ATOM 0 HA LEU A 39 5.058 8.164 0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.725 5.620 -0.636 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.049 6.338 -2.201 1.00 0.00 H new ATOM 0 HG LEU A 39 8.135 6.388 -0.981 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.594 8.827 -0.781 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.638 8.466 -2.238 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.844 9.154 -0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.353 7.419 1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.598 7.719 1.309 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.216 6.050 1.301 1.00 0.00 H new ATOM 615 N ALA A 40 4.428 8.126 -3.194 1.00 0.00 N ATOM 616 CA ALA A 40 4.358 9.018 -4.370 1.00 0.00 C ATOM 617 C ALA A 40 5.667 9.769 -4.554 1.00 0.00 C ATOM 618 O ALA A 40 5.676 10.970 -4.745 1.00 0.00 O ATOM 619 CB ALA A 40 3.234 10.024 -4.135 1.00 0.00 C ATOM 0 H ALA A 40 4.150 7.159 -3.361 1.00 0.00 H new ATOM 0 HA ALA A 40 4.172 8.425 -5.265 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.162 10.695 -4.991 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.290 9.493 -4.010 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.446 10.603 -3.236 1.00 0.00 H new ATOM 625 N GLY A 41 6.754 9.047 -4.495 1.00 0.00 N ATOM 626 CA GLY A 41 8.083 9.703 -4.667 1.00 0.00 C ATOM 627 C GLY A 41 8.391 9.900 -6.152 1.00 0.00 C ATOM 628 O GLY A 41 9.456 10.360 -6.511 1.00 0.00 O ATOM 0 H GLY A 41 6.780 8.040 -4.337 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.089 10.666 -4.157 1.00 0.00 H new ATOM 0 HA3 GLY A 41 8.859 9.093 -4.206 1.00 0.00 H new ATOM 632 N GLY A 42 7.451 9.546 -6.986 1.00 0.00 N ATOM 633 CA GLY A 42 7.676 9.706 -8.451 1.00 0.00 C ATOM 634 C GLY A 42 7.717 11.189 -8.825 1.00 0.00 C ATOM 635 O GLY A 42 6.780 11.714 -9.392 1.00 0.00 O ATOM 0 H GLY A 42 6.546 9.157 -6.720 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.612 9.226 -8.736 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.881 9.207 -9.004 1.00 0.00 H new ATOM 639 N ALA A 43 8.804 11.831 -8.498 1.00 0.00 N ATOM 640 CA ALA A 43 8.922 13.272 -8.826 1.00 0.00 C ATOM 641 C ALA A 43 10.357 13.751 -8.643 1.00 0.00 C ATOM 642 CB ALA A 43 8.011 14.061 -7.876 1.00 0.00 C ATOM 0 H ALA A 43 9.608 11.421 -8.022 1.00 0.00 H new ATOM 0 HA ALA A 43 8.632 13.427 -9.865 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.084 15.125 -8.102 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.980 13.733 -8.005 1.00 0.00 H new ATOM 0 HB3 ALA A 43 8.321 13.887 -6.846 1.00 0.00 H new TER 648 ALA A 43