USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 MET CE :methyl -143:sc= -0.0111 (180deg=-1.72!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 94:sc= 0.0978 USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.024) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0301 K(o=-0.03,f=-1.4) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.72! C(o=-1.7!,f=-2.8!) USER MOD Single : A 36 THR OG1 : rot -49:sc= 1.23 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.238 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.138 -19.227 0.666 1.00 0.00 N ATOM 2 CA GLY A 1 7.764 -19.165 0.203 1.00 0.00 C ATOM 3 C GLY A 1 6.873 -20.181 0.892 1.00 0.00 C ATOM 4 O GLY A 1 6.828 -21.346 0.497 1.00 0.00 O ATOM 0 H1 GLY A 1 9.706 -18.514 0.165 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.169 -19.039 1.688 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.526 -20.173 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.370 -18.164 0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.739 -19.335 -0.873 1.00 0.00 H new ATOM 8 N SER A 2 6.165 -19.739 1.926 1.00 0.00 N ATOM 9 CA SER A 2 5.276 -20.619 2.675 1.00 0.00 C ATOM 10 C SER A 2 3.920 -20.737 1.985 1.00 0.00 C ATOM 11 O SER A 2 3.520 -19.856 1.224 1.00 0.00 O ATOM 12 CB SER A 2 5.091 -20.098 4.102 1.00 0.00 C ATOM 13 OG SER A 2 4.292 -18.928 4.118 1.00 0.00 O ATOM 0 H SER A 2 6.190 -18.777 2.264 1.00 0.00 H new ATOM 0 HA SER A 2 5.732 -21.608 2.713 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.625 -20.869 4.716 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.064 -19.884 4.543 1.00 0.00 H new ATOM 0 HG SER A 2 4.187 -18.616 5.041 1.00 0.00 H new ATOM 19 N SER A 3 3.218 -21.832 2.257 1.00 0.00 N ATOM 20 CA SER A 3 1.909 -22.069 1.661 1.00 0.00 C ATOM 21 C SER A 3 0.876 -21.090 2.211 1.00 0.00 C ATOM 22 O SER A 3 1.016 -20.583 3.323 1.00 0.00 O ATOM 23 CB SER A 3 1.457 -23.506 1.924 1.00 0.00 C ATOM 24 OG SER A 3 1.447 -23.791 3.313 1.00 0.00 O ATOM 0 H SER A 3 3.534 -22.569 2.887 1.00 0.00 H new ATOM 0 HA SER A 3 1.994 -21.914 0.585 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.460 -23.658 1.511 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.124 -24.200 1.412 1.00 0.00 H new ATOM 0 HG SER A 3 1.153 -24.715 3.455 1.00 0.00 H new ATOM 30 N GLY A 4 -0.162 -20.829 1.422 1.00 0.00 N ATOM 31 CA GLY A 4 -1.204 -19.912 1.846 1.00 0.00 C ATOM 32 C GLY A 4 -1.046 -18.533 1.237 1.00 0.00 C ATOM 33 O GLY A 4 -2.029 -17.900 0.853 1.00 0.00 O ATOM 0 H GLY A 4 -0.300 -21.236 0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.177 -20.319 1.569 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.191 -19.829 2.933 1.00 0.00 H new ATOM 37 N SER A 5 0.195 -18.065 1.150 1.00 0.00 N ATOM 38 CA SER A 5 0.479 -16.750 0.588 1.00 0.00 C ATOM 39 C SER A 5 0.928 -16.865 -0.866 1.00 0.00 C ATOM 40 O SER A 5 2.108 -17.076 -1.147 1.00 0.00 O ATOM 41 CB SER A 5 1.555 -16.041 1.412 1.00 0.00 C ATOM 42 OG SER A 5 1.518 -14.640 1.202 1.00 0.00 O ATOM 0 H SER A 5 1.020 -18.577 1.462 1.00 0.00 H new ATOM 0 HA SER A 5 -0.439 -16.163 0.621 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.408 -16.257 2.470 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.538 -16.427 1.141 1.00 0.00 H new ATOM 0 HG SER A 5 2.214 -14.210 1.741 1.00 0.00 H new ATOM 48 N SER A 6 -0.022 -16.725 -1.785 1.00 0.00 N ATOM 49 CA SER A 6 0.275 -16.817 -3.210 1.00 0.00 C ATOM 50 C SER A 6 -0.932 -16.398 -4.044 1.00 0.00 C ATOM 51 O SER A 6 -2.043 -16.887 -3.839 1.00 0.00 O ATOM 52 CB SER A 6 0.690 -18.244 -3.575 1.00 0.00 C ATOM 53 OG SER A 6 0.938 -18.363 -4.965 1.00 0.00 O ATOM 0 H SER A 6 -1.003 -16.548 -1.569 1.00 0.00 H new ATOM 0 HA SER A 6 1.100 -16.139 -3.429 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.585 -18.519 -3.018 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.095 -18.941 -3.281 1.00 0.00 H new ATOM 0 HG SER A 6 1.203 -19.283 -5.172 1.00 0.00 H new ATOM 59 N GLY A 7 -0.705 -15.488 -4.986 1.00 0.00 N ATOM 60 CA GLY A 7 -1.782 -15.017 -5.837 1.00 0.00 C ATOM 61 C GLY A 7 -1.893 -13.505 -5.850 1.00 0.00 C ATOM 62 O GLY A 7 -1.034 -12.816 -6.401 1.00 0.00 O ATOM 0 H GLY A 7 0.205 -15.069 -5.175 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.620 -15.375 -6.854 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.725 -15.444 -5.495 1.00 0.00 H new ATOM 66 N THR A 8 -2.955 -12.986 -5.242 1.00 0.00 N ATOM 67 CA THR A 8 -3.177 -11.547 -5.187 1.00 0.00 C ATOM 68 C THR A 8 -3.760 -11.131 -3.842 1.00 0.00 C ATOM 69 O THR A 8 -4.176 -11.974 -3.048 1.00 0.00 O ATOM 70 CB THR A 8 -4.123 -11.081 -6.310 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.397 -11.720 -6.174 1.00 0.00 O ATOM 72 CG2 THR A 8 -3.536 -11.396 -7.678 1.00 0.00 C ATOM 0 H THR A 8 -3.675 -13.542 -4.780 1.00 0.00 H new ATOM 0 HA THR A 8 -2.205 -11.072 -5.320 1.00 0.00 H new ATOM 0 HB THR A 8 -4.247 -10.001 -6.225 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.993 -11.417 -6.891 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.222 -11.058 -8.455 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.580 -10.885 -7.790 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.385 -12.472 -7.770 1.00 0.00 H new ATOM 80 N ALA A 9 -3.788 -9.826 -3.592 1.00 0.00 N ATOM 81 CA ALA A 9 -4.323 -9.298 -2.343 1.00 0.00 C ATOM 82 C ALA A 9 -5.847 -9.364 -2.327 1.00 0.00 C ATOM 83 O ALA A 9 -6.494 -9.215 -3.363 1.00 0.00 O ATOM 84 CB ALA A 9 -3.853 -7.867 -2.130 1.00 0.00 C ATOM 0 H ALA A 9 -3.446 -9.115 -4.238 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.950 -9.917 -1.527 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.260 -7.486 -1.194 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.764 -7.844 -2.088 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.197 -7.244 -2.956 1.00 0.00 H new ATOM 90 N GLU A 10 -6.413 -9.590 -1.146 1.00 0.00 N ATOM 91 CA GLU A 10 -7.860 -9.678 -0.997 1.00 0.00 C ATOM 92 C GLU A 10 -8.542 -8.436 -1.565 1.00 0.00 C ATOM 93 O GLU A 10 -9.739 -8.447 -1.853 1.00 0.00 O ATOM 94 CB GLU A 10 -8.235 -9.850 0.476 1.00 0.00 C ATOM 95 CG GLU A 10 -9.732 -9.938 0.718 1.00 0.00 C ATOM 96 CD GLU A 10 -10.079 -10.091 2.186 1.00 0.00 C ATOM 97 OE1 GLU A 10 -10.133 -9.064 2.894 1.00 0.00 O ATOM 98 OE2 GLU A 10 -10.295 -11.240 2.627 1.00 0.00 O ATOM 0 H GLU A 10 -5.891 -9.715 -0.279 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.204 -10.548 -1.556 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.760 -10.753 0.860 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.832 -9.012 1.045 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.213 -9.041 0.327 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.137 -10.784 0.163 1.00 0.00 H new ATOM 105 N LYS A 11 -7.771 -7.365 -1.722 1.00 0.00 N ATOM 106 CA LYS A 11 -8.297 -6.115 -2.256 1.00 0.00 C ATOM 107 C LYS A 11 -7.767 -5.857 -3.663 1.00 0.00 C ATOM 108 O LYS A 11 -6.670 -6.282 -4.026 1.00 0.00 O ATOM 109 CB LYS A 11 -7.925 -4.948 -1.338 1.00 0.00 C ATOM 110 CG LYS A 11 -8.388 -5.132 0.097 1.00 0.00 C ATOM 111 CD LYS A 11 -9.818 -5.641 0.161 1.00 0.00 C ATOM 112 CE LYS A 11 -10.776 -4.705 -0.559 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.176 -4.866 -0.077 1.00 0.00 N ATOM 0 H LYS A 11 -6.779 -7.338 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.383 -6.199 -2.306 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.843 -4.819 -1.348 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.359 -4.031 -1.736 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.728 -5.834 0.606 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.315 -4.183 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.872 -6.633 -0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.122 -5.744 1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.457 -3.674 -0.410 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.736 -4.899 -1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.798 -4.211 -0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.490 -5.844 -0.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.219 -4.656 0.941 1.00 0.00 H new ATOM 127 N PRO A 12 -8.562 -5.144 -4.474 1.00 0.00 N ATOM 128 CA PRO A 12 -8.192 -4.812 -5.853 1.00 0.00 C ATOM 129 C PRO A 12 -7.052 -3.802 -5.921 1.00 0.00 C ATOM 130 O PRO A 12 -6.287 -3.778 -6.885 1.00 0.00 O ATOM 131 CB PRO A 12 -9.476 -4.210 -6.430 1.00 0.00 C ATOM 132 CG PRO A 12 -10.210 -3.680 -5.247 1.00 0.00 C ATOM 133 CD PRO A 12 -9.883 -4.606 -4.108 1.00 0.00 C ATOM 0 HA PRO A 12 -7.831 -5.684 -6.399 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.255 -3.419 -7.146 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.064 -4.962 -6.957 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.901 -2.659 -5.021 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.284 -3.654 -5.433 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.851 -4.076 -3.156 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.626 -5.398 -4.008 1.00 0.00 H new ATOM 141 N PHE A 13 -6.944 -2.969 -4.891 1.00 0.00 N ATOM 142 CA PHE A 13 -5.897 -1.956 -4.833 1.00 0.00 C ATOM 143 C PHE A 13 -4.691 -2.464 -4.048 1.00 0.00 C ATOM 144 O PHE A 13 -4.837 -3.043 -2.972 1.00 0.00 O ATOM 145 CB PHE A 13 -6.433 -0.674 -4.194 1.00 0.00 C ATOM 146 CG PHE A 13 -7.779 -0.261 -4.717 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.941 -0.726 -4.121 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.884 0.593 -5.803 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.181 -0.349 -4.601 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.121 0.974 -6.287 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.271 0.504 -5.684 1.00 0.00 C ATOM 0 H PHE A 13 -7.569 -2.976 -4.085 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.579 -1.739 -5.853 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.499 -0.815 -3.115 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.722 0.134 -4.367 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.877 -1.390 -3.272 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.988 0.966 -6.277 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.079 -0.721 -4.130 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.188 1.638 -7.136 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.239 0.803 -6.058 1.00 0.00 H new ATOM 161 N ARG A 14 -3.500 -2.241 -4.595 1.00 0.00 N ATOM 162 CA ARG A 14 -2.269 -2.677 -3.947 1.00 0.00 C ATOM 163 C ARG A 14 -1.100 -1.778 -4.339 1.00 0.00 C ATOM 164 O ARG A 14 -0.948 -1.412 -5.505 1.00 0.00 O ATOM 165 CB ARG A 14 -1.957 -4.128 -4.320 1.00 0.00 C ATOM 166 CG ARG A 14 -0.835 -4.740 -3.498 1.00 0.00 C ATOM 167 CD ARG A 14 -0.513 -6.153 -3.960 1.00 0.00 C ATOM 168 NE ARG A 14 -0.111 -6.192 -5.364 1.00 0.00 N ATOM 169 CZ ARG A 14 0.640 -7.155 -5.887 1.00 0.00 C ATOM 170 NH1 ARG A 14 1.067 -8.154 -5.127 1.00 0.00 N ATOM 171 NH2 ARG A 14 0.964 -7.120 -7.173 1.00 0.00 N ATOM 0 H ARG A 14 -3.362 -1.761 -5.485 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.412 -2.609 -2.869 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.858 -4.729 -4.194 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.689 -4.173 -5.376 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.057 -4.118 -3.577 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.120 -4.756 -2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.286 -6.563 -3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.386 -6.789 -3.815 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.424 -5.439 -5.976 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.819 -8.185 -4.138 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.643 -8.892 -5.531 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.636 -6.353 -7.761 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.541 -7.860 -7.574 1.00 0.00 H new ATOM 185 N CYS A 15 -0.277 -1.424 -3.358 1.00 0.00 N ATOM 186 CA CYS A 15 0.877 -0.567 -3.599 1.00 0.00 C ATOM 187 C CYS A 15 2.096 -1.395 -3.997 1.00 0.00 C ATOM 188 O CYS A 15 2.584 -2.214 -3.219 1.00 0.00 O ATOM 189 CB CYS A 15 1.194 0.259 -2.351 1.00 0.00 C ATOM 190 SG CYS A 15 2.710 1.260 -2.487 1.00 0.00 S ATOM 0 H CYS A 15 -0.388 -1.718 -2.388 1.00 0.00 H new ATOM 0 HA CYS A 15 0.633 0.106 -4.421 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.353 0.920 -2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.290 -0.413 -1.498 1.00 0.00 H new ATOM 195 N ASP A 16 2.581 -1.174 -5.214 1.00 0.00 N ATOM 196 CA ASP A 16 3.744 -1.898 -5.716 1.00 0.00 C ATOM 197 C ASP A 16 5.037 -1.256 -5.225 1.00 0.00 C ATOM 198 O ASP A 16 6.022 -1.175 -5.961 1.00 0.00 O ATOM 199 CB ASP A 16 3.726 -1.935 -7.245 1.00 0.00 C ATOM 200 CG ASP A 16 4.417 -3.165 -7.802 1.00 0.00 C ATOM 201 OD1 ASP A 16 5.259 -3.747 -7.087 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.115 -3.544 -8.952 1.00 0.00 O ATOM 0 H ASP A 16 2.188 -0.500 -5.871 1.00 0.00 H new ATOM 0 HA ASP A 16 3.699 -2.918 -5.335 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.694 -1.912 -7.594 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.214 -1.041 -7.633 1.00 0.00 H new ATOM 207 N THR A 17 5.029 -0.798 -3.977 1.00 0.00 N ATOM 208 CA THR A 17 6.200 -0.161 -3.389 1.00 0.00 C ATOM 209 C THR A 17 6.539 -0.776 -2.036 1.00 0.00 C ATOM 210 O THR A 17 7.663 -1.225 -1.810 1.00 0.00 O ATOM 211 CB THR A 17 5.986 1.354 -3.212 1.00 0.00 C ATOM 212 OG1 THR A 17 5.437 1.914 -4.410 1.00 0.00 O ATOM 213 CG2 THR A 17 7.297 2.050 -2.875 1.00 0.00 C ATOM 0 H THR A 17 4.224 -0.857 -3.354 1.00 0.00 H new ATOM 0 HA THR A 17 7.029 -0.325 -4.078 1.00 0.00 H new ATOM 0 HB THR A 17 5.290 1.507 -2.388 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.460 1.947 -4.338 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.121 3.119 -2.755 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.698 1.642 -1.947 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.012 1.889 -3.681 1.00 0.00 H new ATOM 221 N CYS A 18 5.560 -0.793 -1.137 1.00 0.00 N ATOM 222 CA CYS A 18 5.754 -1.353 0.195 1.00 0.00 C ATOM 223 C CYS A 18 4.856 -2.568 0.410 1.00 0.00 C ATOM 224 O CYS A 18 4.705 -3.050 1.533 1.00 0.00 O ATOM 225 CB CYS A 18 5.465 -0.296 1.262 1.00 0.00 C ATOM 226 SG CYS A 18 3.761 0.348 1.229 1.00 0.00 S ATOM 0 H CYS A 18 4.624 -0.425 -1.307 1.00 0.00 H new ATOM 0 HA CYS A 18 6.793 -1.671 0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.661 -0.724 2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.159 0.535 1.132 1.00 0.00 H new ATOM 231 N ASP A 19 4.263 -3.057 -0.673 1.00 0.00 N ATOM 232 CA ASP A 19 3.381 -4.217 -0.605 1.00 0.00 C ATOM 233 C ASP A 19 2.159 -3.920 0.259 1.00 0.00 C ATOM 234 O ASP A 19 1.795 -4.709 1.131 1.00 0.00 O ATOM 235 CB ASP A 19 4.134 -5.425 -0.046 1.00 0.00 C ATOM 236 CG ASP A 19 3.300 -6.691 -0.073 1.00 0.00 C ATOM 237 OD1 ASP A 19 3.235 -7.334 -1.141 1.00 0.00 O ATOM 238 OD2 ASP A 19 2.712 -7.037 0.973 1.00 0.00 O ATOM 0 H ASP A 19 4.377 -2.668 -1.609 1.00 0.00 H new ATOM 0 HA ASP A 19 3.043 -4.445 -1.616 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.045 -5.581 -0.624 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.439 -5.216 0.979 1.00 0.00 H new ATOM 243 N LYS A 20 1.530 -2.776 0.012 1.00 0.00 N ATOM 244 CA LYS A 20 0.349 -2.373 0.766 1.00 0.00 C ATOM 245 C LYS A 20 -0.921 -2.610 -0.045 1.00 0.00 C ATOM 246 O LYS A 20 -0.860 -2.977 -1.218 1.00 0.00 O ATOM 247 CB LYS A 20 0.448 -0.897 1.158 1.00 0.00 C ATOM 248 CG LYS A 20 0.990 -0.675 2.560 1.00 0.00 C ATOM 249 CD LYS A 20 -0.130 -0.572 3.581 1.00 0.00 C ATOM 250 CE LYS A 20 0.381 -0.805 4.994 1.00 0.00 C ATOM 251 NZ LYS A 20 1.398 0.208 5.391 1.00 0.00 N ATOM 0 H LYS A 20 1.819 -2.111 -0.705 1.00 0.00 H new ATOM 0 HA LYS A 20 0.301 -2.980 1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.090 -0.382 0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.540 -0.443 1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.654 -1.497 2.829 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.587 0.237 2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.592 0.413 3.518 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.905 -1.303 3.348 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.455 -0.773 5.692 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.816 -1.802 5.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.634 0.088 6.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.256 0.082 4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.015 1.163 5.237 1.00 0.00 H new ATOM 265 N SER A 21 -2.070 -2.397 0.589 1.00 0.00 N ATOM 266 CA SER A 21 -3.355 -2.591 -0.073 1.00 0.00 C ATOM 267 C SER A 21 -4.444 -1.763 0.602 1.00 0.00 C ATOM 268 O SER A 21 -4.394 -1.516 1.807 1.00 0.00 O ATOM 269 CB SER A 21 -3.741 -4.071 -0.061 1.00 0.00 C ATOM 270 OG SER A 21 -3.594 -4.625 1.235 1.00 0.00 O ATOM 0 H SER A 21 -2.137 -2.090 1.559 1.00 0.00 H new ATOM 0 HA SER A 21 -3.258 -2.258 -1.106 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.773 -4.184 -0.393 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.117 -4.619 -0.767 1.00 0.00 H new ATOM 0 HG SER A 21 -3.848 -5.571 1.217 1.00 0.00 H new ATOM 276 N PHE A 22 -5.428 -1.338 -0.183 1.00 0.00 N ATOM 277 CA PHE A 22 -6.530 -0.537 0.338 1.00 0.00 C ATOM 278 C PHE A 22 -7.856 -0.969 -0.281 1.00 0.00 C ATOM 279 O PHE A 22 -7.883 -1.734 -1.246 1.00 0.00 O ATOM 280 CB PHE A 22 -6.285 0.948 0.060 1.00 0.00 C ATOM 281 CG PHE A 22 -5.010 1.467 0.662 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.781 1.006 0.219 1.00 0.00 C ATOM 283 CD2 PHE A 22 -5.042 2.417 1.670 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.607 1.482 0.772 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.871 2.898 2.227 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.652 2.430 1.776 1.00 0.00 C ATOM 0 H PHE A 22 -5.485 -1.535 -1.182 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.583 -0.694 1.415 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.261 1.109 -1.018 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.123 1.526 0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.740 0.267 -0.567 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.993 2.786 2.025 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.655 1.113 0.419 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.910 3.638 3.013 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.736 2.805 2.208 1.00 0.00 H new ATOM 296 N ARG A 23 -8.954 -0.475 0.282 1.00 0.00 N ATOM 297 CA ARG A 23 -10.283 -0.810 -0.213 1.00 0.00 C ATOM 298 C ARG A 23 -10.817 0.288 -1.128 1.00 0.00 C ATOM 299 O ARG A 23 -11.514 0.011 -2.104 1.00 0.00 O ATOM 300 CB ARG A 23 -11.246 -1.027 0.956 1.00 0.00 C ATOM 301 CG ARG A 23 -10.749 -2.039 1.975 1.00 0.00 C ATOM 302 CD ARG A 23 -11.841 -2.416 2.964 1.00 0.00 C ATOM 303 NE ARG A 23 -12.160 -1.317 3.872 1.00 0.00 N ATOM 304 CZ ARG A 23 -12.652 -1.492 5.093 1.00 0.00 C ATOM 305 NH1 ARG A 23 -12.879 -2.716 5.551 1.00 0.00 N ATOM 306 NH2 ARG A 23 -12.917 -0.442 5.860 1.00 0.00 N ATOM 0 H ARG A 23 -8.949 0.159 1.081 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.206 -1.732 -0.789 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.417 -0.074 1.457 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.208 -1.359 0.566 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.398 -2.933 1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.896 -1.626 2.513 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.739 -2.708 2.419 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.523 -3.283 3.542 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.996 -0.363 3.551 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.676 -3.526 4.965 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.257 -2.848 6.489 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.743 0.501 5.512 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.295 -0.578 6.798 1.00 0.00 H new ATOM 320 N GLN A 24 -10.484 1.534 -0.805 1.00 0.00 N ATOM 321 CA GLN A 24 -10.931 2.673 -1.597 1.00 0.00 C ATOM 322 C GLN A 24 -9.799 3.207 -2.469 1.00 0.00 C ATOM 323 O GLN A 24 -8.699 3.469 -1.983 1.00 0.00 O ATOM 324 CB GLN A 24 -11.454 3.783 -0.684 1.00 0.00 C ATOM 325 CG GLN A 24 -12.372 3.281 0.419 1.00 0.00 C ATOM 326 CD GLN A 24 -13.827 3.244 -0.006 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.149 3.437 -1.179 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.716 2.993 0.948 1.00 0.00 N ATOM 0 H GLN A 24 -9.907 1.780 -0.001 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.739 2.337 -2.247 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.607 4.300 -0.233 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.991 4.515 -1.287 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.060 2.281 0.720 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.269 3.924 1.293 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.405 2.839 1.907 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.710 2.954 0.722 1.00 0.00 H new ATOM 337 N ARG A 25 -10.077 3.366 -3.759 1.00 0.00 N ATOM 338 CA ARG A 25 -9.081 3.867 -4.699 1.00 0.00 C ATOM 339 C ARG A 25 -8.469 5.171 -4.198 1.00 0.00 C ATOM 340 O ARG A 25 -7.287 5.438 -4.416 1.00 0.00 O ATOM 341 CB ARG A 25 -9.712 4.083 -6.076 1.00 0.00 C ATOM 342 CG ARG A 25 -8.695 4.224 -7.196 1.00 0.00 C ATOM 343 CD ARG A 25 -9.372 4.465 -8.536 1.00 0.00 C ATOM 344 NE ARG A 25 -10.353 3.428 -8.849 1.00 0.00 N ATOM 345 CZ ARG A 25 -11.379 3.611 -9.672 1.00 0.00 C ATOM 346 NH1 ARG A 25 -11.557 4.784 -10.264 1.00 0.00 N ATOM 347 NH2 ARG A 25 -12.228 2.619 -9.906 1.00 0.00 N ATOM 0 H ARG A 25 -10.983 3.155 -4.177 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.289 3.123 -4.782 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.372 3.245 -6.299 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.333 4.978 -6.045 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.020 5.051 -6.974 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.086 3.322 -7.252 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.864 5.437 -8.524 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.618 4.499 -9.322 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.244 2.513 -8.411 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.905 5.548 -10.088 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.346 4.922 -10.896 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.093 1.715 -9.454 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.016 2.760 -10.538 1.00 0.00 H new ATOM 361 N SER A 26 -9.281 5.981 -3.526 1.00 0.00 N ATOM 362 CA SER A 26 -8.821 7.260 -2.998 1.00 0.00 C ATOM 363 C SER A 26 -7.851 7.051 -1.838 1.00 0.00 C ATOM 364 O SER A 26 -7.067 7.938 -1.503 1.00 0.00 O ATOM 365 CB SER A 26 -10.011 8.103 -2.537 1.00 0.00 C ATOM 366 OG SER A 26 -9.582 9.208 -1.760 1.00 0.00 O ATOM 0 H SER A 26 -10.261 5.774 -3.334 1.00 0.00 H new ATOM 0 HA SER A 26 -8.298 7.788 -3.796 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.567 8.458 -3.405 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.693 7.486 -1.952 1.00 0.00 H new ATOM 0 HG SER A 26 -10.361 9.732 -1.479 1.00 0.00 H new ATOM 372 N ALA A 27 -7.911 5.871 -1.230 1.00 0.00 N ATOM 373 CA ALA A 27 -7.038 5.544 -0.110 1.00 0.00 C ATOM 374 C ALA A 27 -5.664 5.096 -0.597 1.00 0.00 C ATOM 375 O ALA A 27 -4.648 5.364 0.046 1.00 0.00 O ATOM 376 CB ALA A 27 -7.671 4.463 0.755 1.00 0.00 C ATOM 0 H ALA A 27 -8.555 5.126 -1.494 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.906 6.444 0.490 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.008 4.229 1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.626 4.819 1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.833 3.566 0.157 1.00 0.00 H new ATOM 382 N LEU A 28 -5.639 4.412 -1.736 1.00 0.00 N ATOM 383 CA LEU A 28 -4.389 3.926 -2.310 1.00 0.00 C ATOM 384 C LEU A 28 -3.732 5.000 -3.171 1.00 0.00 C ATOM 385 O LEU A 28 -2.539 5.270 -3.041 1.00 0.00 O ATOM 386 CB LEU A 28 -4.643 2.670 -3.145 1.00 0.00 C ATOM 387 CG LEU A 28 -3.619 2.375 -4.241 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.501 1.494 -3.705 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.292 1.718 -5.437 1.00 0.00 C ATOM 0 H LEU A 28 -6.470 4.181 -2.280 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.713 3.679 -1.491 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.683 1.813 -2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.626 2.758 -3.608 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.184 3.319 -4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.782 1.295 -4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.000 2.003 -2.881 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.919 0.552 -3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.548 1.515 -6.207 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.755 0.782 -5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.055 2.385 -5.837 1.00 0.00 H new ATOM 401 N ASN A 29 -4.520 5.610 -4.050 1.00 0.00 N ATOM 402 CA ASN A 29 -4.015 6.656 -4.933 1.00 0.00 C ATOM 403 C ASN A 29 -3.265 7.722 -4.139 1.00 0.00 C ATOM 404 O ASN A 29 -2.366 8.380 -4.661 1.00 0.00 O ATOM 405 CB ASN A 29 -5.167 7.298 -5.709 1.00 0.00 C ATOM 406 CG ASN A 29 -5.532 6.514 -6.955 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.786 5.637 -7.391 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.684 6.829 -7.536 1.00 0.00 N ATOM 0 H ASN A 29 -5.511 5.398 -4.170 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.322 6.198 -5.639 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.040 7.373 -5.061 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.890 8.314 -5.990 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.982 6.337 -8.378 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.271 7.563 -7.140 1.00 0.00 H new ATOM 415 N SER A 30 -3.643 7.885 -2.875 1.00 0.00 N ATOM 416 CA SER A 30 -3.008 8.873 -2.010 1.00 0.00 C ATOM 417 C SER A 30 -1.847 8.254 -1.238 1.00 0.00 C ATOM 418 O SER A 30 -0.841 8.913 -0.972 1.00 0.00 O ATOM 419 CB SER A 30 -4.031 9.458 -1.033 1.00 0.00 C ATOM 420 OG SER A 30 -4.693 10.576 -1.597 1.00 0.00 O ATOM 0 H SER A 30 -4.385 7.347 -2.428 1.00 0.00 H new ATOM 0 HA SER A 30 -2.617 9.673 -2.639 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.762 8.695 -0.767 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.530 9.755 -0.111 1.00 0.00 H new ATOM 0 HG SER A 30 -5.342 10.930 -0.954 1.00 0.00 H new ATOM 426 N HIS A 31 -1.993 6.982 -0.882 1.00 0.00 N ATOM 427 CA HIS A 31 -0.957 6.272 -0.141 1.00 0.00 C ATOM 428 C HIS A 31 0.323 6.163 -0.965 1.00 0.00 C ATOM 429 O HIS A 31 1.427 6.274 -0.431 1.00 0.00 O ATOM 430 CB HIS A 31 -1.445 4.876 0.250 1.00 0.00 C ATOM 431 CG HIS A 31 -0.336 3.916 0.549 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.276 3.832 1.783 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.271 2.992 -0.233 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.212 2.901 1.745 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.229 2.375 0.534 1.00 0.00 N ATOM 0 H HIS A 31 -2.818 6.422 -1.095 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.739 6.840 0.764 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.090 4.957 1.125 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.055 4.473 -0.559 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.042 4.400 2.597 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.044 2.780 -1.267 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.855 2.618 2.565 1.00 0.00 H new ATOM 443 N ARG A 32 0.166 5.946 -2.266 1.00 0.00 N ATOM 444 CA ARG A 32 1.308 5.820 -3.163 1.00 0.00 C ATOM 445 C ARG A 32 2.105 7.121 -3.214 1.00 0.00 C ATOM 446 O ARG A 32 3.301 7.117 -3.502 1.00 0.00 O ATOM 447 CB ARG A 32 0.841 5.441 -4.569 1.00 0.00 C ATOM 448 CG ARG A 32 -0.005 4.179 -4.610 1.00 0.00 C ATOM 449 CD ARG A 32 0.098 3.482 -5.958 1.00 0.00 C ATOM 450 NE ARG A 32 1.442 2.966 -6.205 1.00 0.00 N ATOM 451 CZ ARG A 32 1.708 1.995 -7.072 1.00 0.00 C ATOM 452 NH1 ARG A 32 0.728 1.439 -7.771 1.00 0.00 N ATOM 453 NH2 ARG A 32 2.956 1.579 -7.242 1.00 0.00 N ATOM 0 H ARG A 32 -0.741 5.854 -2.723 1.00 0.00 H new ATOM 0 HA ARG A 32 1.955 5.032 -2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.266 6.267 -4.987 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.713 5.304 -5.208 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.317 3.498 -3.822 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.046 4.431 -4.408 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.618 2.662 -5.998 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.173 4.181 -6.749 1.00 0.00 H new ATOM 0 HE ARG A 32 2.218 3.373 -5.684 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.233 1.757 -7.644 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.935 0.694 -8.436 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.713 2.005 -6.707 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.159 0.833 -7.908 1.00 0.00 H new ATOM 467 N MET A 33 1.432 8.232 -2.932 1.00 0.00 N ATOM 468 CA MET A 33 2.078 9.540 -2.945 1.00 0.00 C ATOM 469 C MET A 33 3.167 9.619 -1.880 1.00 0.00 C ATOM 470 O MET A 33 4.262 10.121 -2.135 1.00 0.00 O ATOM 471 CB MET A 33 1.044 10.645 -2.717 1.00 0.00 C ATOM 472 CG MET A 33 -0.002 10.734 -3.817 1.00 0.00 C ATOM 473 SD MET A 33 -0.842 12.329 -3.848 1.00 0.00 S ATOM 474 CE MET A 33 -2.456 11.849 -4.460 1.00 0.00 C ATOM 0 H MET A 33 0.441 8.253 -2.692 1.00 0.00 H new ATOM 0 HA MET A 33 2.540 9.680 -3.922 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.544 10.472 -1.764 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.559 11.603 -2.638 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.475 10.560 -4.782 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.738 9.942 -3.678 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.838 12.623 -5.125 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.373 10.910 -5.006 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.140 11.722 -3.621 1.00 0.00 H new ATOM 484 N ILE A 34 2.859 9.121 -0.687 1.00 0.00 N ATOM 485 CA ILE A 34 3.812 9.135 0.416 1.00 0.00 C ATOM 486 C ILE A 34 5.165 8.581 -0.020 1.00 0.00 C ATOM 487 O ILE A 34 6.198 8.903 0.568 1.00 0.00 O ATOM 488 CB ILE A 34 3.298 8.318 1.616 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.645 6.839 1.440 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.796 8.500 1.775 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.824 5.917 2.314 1.00 0.00 C ATOM 0 H ILE A 34 1.957 8.703 -0.460 1.00 0.00 H new ATOM 0 HA ILE A 34 3.928 10.176 0.719 1.00 0.00 H new ATOM 0 HB ILE A 34 3.787 8.681 2.520 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.499 6.562 0.396 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.702 6.693 1.664 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.447 7.917 2.627 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.573 9.554 1.941 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.291 8.160 0.871 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.124 4.884 2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.988 6.167 3.362 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.767 6.034 2.074 1.00 0.00 H new ATOM 503 N HIS A 35 5.151 7.747 -1.055 1.00 0.00 N ATOM 504 CA HIS A 35 6.377 7.149 -1.572 1.00 0.00 C ATOM 505 C HIS A 35 7.032 8.061 -2.605 1.00 0.00 C ATOM 506 O HIS A 35 7.870 7.622 -3.394 1.00 0.00 O ATOM 507 CB HIS A 35 6.081 5.784 -2.194 1.00 0.00 C ATOM 508 CG HIS A 35 5.482 4.805 -1.232 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.024 4.540 0.008 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.379 4.026 -1.333 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.282 3.640 0.627 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.277 3.311 -0.165 1.00 0.00 N ATOM 0 H HIS A 35 4.305 7.470 -1.552 1.00 0.00 H new ATOM 0 HA HIS A 35 7.068 7.018 -0.739 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.401 5.917 -3.035 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.006 5.368 -2.594 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.866 4.972 0.388 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.705 3.976 -2.175 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.466 3.241 1.613 1.00 0.00 H new ATOM 520 N THR A 36 6.645 9.333 -2.595 1.00 0.00 N ATOM 521 CA THR A 36 7.193 10.306 -3.532 1.00 0.00 C ATOM 522 C THR A 36 7.266 11.693 -2.904 1.00 0.00 C ATOM 523 O THR A 36 6.475 12.029 -2.024 1.00 0.00 O ATOM 524 CB THR A 36 6.352 10.381 -4.820 1.00 0.00 C ATOM 525 OG1 THR A 36 5.109 11.040 -4.555 1.00 0.00 O ATOM 526 CG2 THR A 36 6.086 8.990 -5.374 1.00 0.00 C ATOM 0 H THR A 36 5.954 9.713 -1.948 1.00 0.00 H new ATOM 0 HA THR A 36 8.199 9.971 -3.783 1.00 0.00 H new ATOM 0 HB THR A 36 6.913 10.949 -5.562 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.696 10.650 -3.756 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.490 9.068 -6.284 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.034 8.502 -5.602 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.543 8.401 -4.634 1.00 0.00 H new ATOM 534 N GLY A 37 8.220 12.497 -3.363 1.00 0.00 N ATOM 535 CA GLY A 37 8.378 13.839 -2.835 1.00 0.00 C ATOM 536 C GLY A 37 9.800 14.127 -2.398 1.00 0.00 C ATOM 537 O GLY A 37 10.752 13.801 -3.107 1.00 0.00 O ATOM 0 H GLY A 37 8.887 12.242 -4.092 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.081 14.562 -3.595 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.706 13.974 -1.987 1.00 0.00 H new ATOM 541 N GLU A 38 9.945 14.742 -1.228 1.00 0.00 N ATOM 542 CA GLU A 38 11.263 15.076 -0.699 1.00 0.00 C ATOM 543 C GLU A 38 11.850 13.902 0.080 1.00 0.00 C ATOM 544 O GLU A 38 11.191 12.880 0.275 1.00 0.00 O ATOM 545 CB GLU A 38 11.177 16.309 0.202 1.00 0.00 C ATOM 546 CG GLU A 38 10.752 17.570 -0.531 1.00 0.00 C ATOM 547 CD GLU A 38 9.269 17.589 -0.847 1.00 0.00 C ATOM 548 OE1 GLU A 38 8.469 17.228 0.041 1.00 0.00 O ATOM 549 OE2 GLU A 38 8.909 17.965 -1.982 1.00 0.00 O ATOM 0 H GLU A 38 9.167 15.019 -0.629 1.00 0.00 H new ATOM 0 HA GLU A 38 11.920 15.295 -1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.470 16.111 1.008 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.149 16.478 0.666 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.002 18.440 0.076 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.318 17.655 -1.458 1.00 0.00 H new ATOM 556 N LYS A 39 13.093 14.056 0.522 1.00 0.00 N ATOM 557 CA LYS A 39 13.771 13.012 1.281 1.00 0.00 C ATOM 558 C LYS A 39 14.363 13.572 2.570 1.00 0.00 C ATOM 559 O LYS A 39 14.850 14.702 2.617 1.00 0.00 O ATOM 560 CB LYS A 39 14.875 12.374 0.435 1.00 0.00 C ATOM 561 CG LYS A 39 16.105 13.251 0.279 1.00 0.00 C ATOM 562 CD LYS A 39 16.915 12.862 -0.946 1.00 0.00 C ATOM 563 CE LYS A 39 17.789 14.011 -1.425 1.00 0.00 C ATOM 564 NZ LYS A 39 18.381 13.738 -2.763 1.00 0.00 N ATOM 0 H LYS A 39 13.652 14.895 0.367 1.00 0.00 H new ATOM 0 HA LYS A 39 13.035 12.251 1.542 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.169 11.428 0.890 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.476 12.143 -0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.801 14.295 0.199 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.728 13.168 1.170 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.541 12.001 -0.711 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.241 12.557 -1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.195 14.924 -1.470 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.587 14.185 -0.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.969 14.545 -3.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.968 12.881 -2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.620 13.597 -3.457 1.00 0.00 H new ATOM 578 N PRO A 40 14.322 12.766 3.641 1.00 0.00 N ATOM 579 CA PRO A 40 14.852 13.160 4.949 1.00 0.00 C ATOM 580 C PRO A 40 16.374 13.252 4.954 1.00 0.00 C ATOM 581 O PRO A 40 16.984 13.549 5.981 1.00 0.00 O ATOM 582 CB PRO A 40 14.381 12.036 5.876 1.00 0.00 C ATOM 583 CG PRO A 40 14.204 10.857 4.982 1.00 0.00 C ATOM 584 CD PRO A 40 13.756 11.407 3.656 1.00 0.00 C ATOM 0 HA PRO A 40 14.507 14.150 5.247 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.114 11.834 6.657 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.448 12.299 6.374 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.136 10.302 4.879 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.465 10.167 5.388 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.129 10.807 2.826 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.669 11.424 3.574 1.00 0.00 H new ATOM 592 N SER A 41 16.982 12.995 3.800 1.00 0.00 N ATOM 593 CA SER A 41 18.434 13.046 3.673 1.00 0.00 C ATOM 594 C SER A 41 18.863 14.240 2.825 1.00 0.00 C ATOM 595 O SER A 41 18.145 14.663 1.921 1.00 0.00 O ATOM 596 CB SER A 41 18.958 11.750 3.052 1.00 0.00 C ATOM 597 OG SER A 41 18.416 11.548 1.758 1.00 0.00 O ATOM 0 H SER A 41 16.492 12.749 2.940 1.00 0.00 H new ATOM 0 HA SER A 41 18.858 13.160 4.671 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.046 11.786 2.992 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.701 10.906 3.693 1.00 0.00 H new ATOM 0 HG SER A 41 18.768 10.714 1.382 1.00 0.00 H new ATOM 603 N GLY A 42 20.041 14.777 3.125 1.00 0.00 N ATOM 604 CA GLY A 42 20.548 15.917 2.383 1.00 0.00 C ATOM 605 C GLY A 42 20.584 17.182 3.216 1.00 0.00 C ATOM 606 O GLY A 42 20.020 17.248 4.309 1.00 0.00 O ATOM 0 H GLY A 42 20.654 14.443 3.869 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.552 15.694 2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.924 16.082 1.505 1.00 0.00 H new ATOM 610 N PRO A 43 21.262 18.218 2.698 1.00 0.00 N ATOM 611 CA PRO A 43 21.386 19.506 3.386 1.00 0.00 C ATOM 612 C PRO A 43 20.066 20.268 3.434 1.00 0.00 C ATOM 613 O PRO A 43 19.657 20.882 2.450 1.00 0.00 O ATOM 614 CB PRO A 43 22.410 20.264 2.538 1.00 0.00 C ATOM 615 CG PRO A 43 22.301 19.658 1.181 1.00 0.00 C ATOM 616 CD PRO A 43 21.958 18.210 1.401 1.00 0.00 C ATOM 0 HA PRO A 43 21.681 19.384 4.428 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.191 21.332 2.514 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.417 20.154 2.941 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.531 20.156 0.592 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.237 19.758 0.632 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.321 17.822 0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.851 17.585 1.428 1.00 0.00 H new ATOM 624 N SER A 44 19.404 20.223 4.586 1.00 0.00 N ATOM 625 CA SER A 44 18.128 20.907 4.761 1.00 0.00 C ATOM 626 C SER A 44 17.840 21.149 6.240 1.00 0.00 C ATOM 627 O SER A 44 18.367 20.454 7.108 1.00 0.00 O ATOM 628 CB SER A 44 16.997 20.088 4.137 1.00 0.00 C ATOM 629 OG SER A 44 16.920 18.798 4.719 1.00 0.00 O ATOM 0 H SER A 44 19.730 19.720 5.412 1.00 0.00 H new ATOM 0 HA SER A 44 18.189 21.872 4.258 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.049 20.609 4.273 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.160 19.997 3.063 1.00 0.00 H new ATOM 0 HG SER A 44 16.188 18.295 4.304 1.00 0.00 H new ATOM 635 N SER A 45 17.000 22.141 6.518 1.00 0.00 N ATOM 636 CA SER A 45 16.644 22.479 7.891 1.00 0.00 C ATOM 637 C SER A 45 15.722 21.421 8.489 1.00 0.00 C ATOM 638 O SER A 45 14.924 20.806 7.783 1.00 0.00 O ATOM 639 CB SER A 45 15.966 23.850 7.941 1.00 0.00 C ATOM 640 OG SER A 45 14.604 23.760 7.560 1.00 0.00 O ATOM 0 H SER A 45 16.553 22.725 5.811 1.00 0.00 H new ATOM 0 HA SER A 45 17.560 22.513 8.481 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.039 24.258 8.949 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.487 24.541 7.279 1.00 0.00 H new ATOM 0 HG SER A 45 14.193 24.649 7.602 1.00 0.00 H new ATOM 646 N GLY A 46 15.839 21.214 9.797 1.00 0.00 N ATOM 647 CA GLY A 46 15.012 20.230 10.470 1.00 0.00 C ATOM 648 C GLY A 46 14.110 20.850 11.519 1.00 0.00 C ATOM 649 O GLY A 46 13.051 20.293 11.803 1.00 0.00 O ATOM 0 H GLY A 46 16.492 21.711 10.403 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.402 19.708 9.733 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.652 19.483 10.941 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 181 3.103 1.825 -0.242 1.00 0.00 ZN