USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 293 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 26 HIS HE2 : A 26 HIS NE2 : A 34 ZNZN :(H bumps) USER MOD Set 1.1: A 21 THR OG1 : rot 28:sc= 1.06 USER MOD Set 1.2: A 24 GLN : amide:sc= -0.687 K(o=0.37,f=-3.8!) 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 154:sc=-0.00614 (180deg=-0.546) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.348 USER MOD Single : A 25 GLN : amide:sc= -0.0586 K(o=-0.059,f=-1.5!) USER MOD Single : A 27 MET CE :methyl 174:sc= 0 (180deg=-0.0301) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 159:sc= -0.0189 (180deg=-0.161) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.841 -8.913 13.942 1.00 0.00 N ATOM 2 CA GLY A 1 8.197 -10.052 13.063 1.00 0.00 C ATOM 3 C GLY A 1 7.575 -9.919 11.690 1.00 0.00 C ATOM 4 O GLY A 1 6.352 -9.850 11.559 1.00 0.00 O ATOM 0 H1 GLY A 1 8.286 -9.041 14.873 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.179 -8.027 13.516 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.808 -8.871 14.055 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.281 -10.111 12.967 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.866 -10.983 13.523 1.00 0.00 H new ATOM 10 N SER A 2 8.414 -9.821 10.670 1.00 0.00 N ATOM 11 CA SER A 2 7.939 -9.635 9.308 1.00 0.00 C ATOM 12 C SER A 2 8.607 -10.625 8.358 1.00 0.00 C ATOM 13 O SER A 2 9.281 -10.231 7.404 1.00 0.00 O ATOM 14 CB SER A 2 8.208 -8.197 8.853 1.00 0.00 C ATOM 15 OG SER A 2 8.753 -7.415 9.910 1.00 0.00 O ATOM 0 H SER A 2 9.429 -9.867 10.760 1.00 0.00 H new ATOM 0 HA SER A 2 6.865 -9.820 9.289 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.898 -8.203 8.009 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.280 -7.744 8.503 1.00 0.00 H new ATOM 0 HG SER A 2 8.916 -6.503 9.591 1.00 0.00 H new ATOM 21 N ARG A 3 8.401 -11.914 8.604 1.00 0.00 N ATOM 22 CA ARG A 3 8.950 -12.950 7.743 1.00 0.00 C ATOM 23 C ARG A 3 8.009 -13.214 6.575 1.00 0.00 C ATOM 24 O ARG A 3 7.332 -14.243 6.524 1.00 0.00 O ATOM 25 CB ARG A 3 9.188 -14.240 8.535 1.00 0.00 C ATOM 26 CG ARG A 3 10.458 -14.974 8.133 1.00 0.00 C ATOM 27 CD ARG A 3 10.192 -15.995 7.036 1.00 0.00 C ATOM 28 NE ARG A 3 10.504 -15.465 5.710 1.00 0.00 N ATOM 29 CZ ARG A 3 10.277 -16.122 4.573 1.00 0.00 C ATOM 30 NH1 ARG A 3 9.675 -17.305 4.591 1.00 0.00 N ATOM 31 NH2 ARG A 3 10.626 -15.576 3.413 1.00 0.00 N ATOM 0 H ARG A 3 7.858 -12.264 9.393 1.00 0.00 H new ATOM 0 HA ARG A 3 9.908 -12.605 7.353 1.00 0.00 H new ATOM 0 HB2 ARG A 3 9.237 -14.001 9.597 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.335 -14.904 8.397 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.201 -14.255 7.789 1.00 0.00 H new ATOM 0 HG3 ARG A 3 10.880 -15.476 9.004 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.789 -16.888 7.219 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.146 -16.298 7.069 1.00 0.00 H new ATOM 0 HE ARG A 3 10.921 -14.536 5.651 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.384 -17.716 5.478 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.504 -17.803 3.718 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.067 -14.656 3.394 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.453 -16.077 2.541 1.00 0.00 H new ATOM 45 N LEU A 4 7.930 -12.252 5.670 1.00 0.00 N ATOM 46 CA LEU A 4 7.053 -12.351 4.514 1.00 0.00 C ATOM 47 C LEU A 4 7.855 -12.220 3.231 1.00 0.00 C ATOM 48 O LEU A 4 8.641 -11.282 3.077 1.00 0.00 O ATOM 49 CB LEU A 4 5.969 -11.267 4.553 1.00 0.00 C ATOM 50 CG LEU A 4 5.914 -10.438 5.837 1.00 0.00 C ATOM 51 CD1 LEU A 4 5.628 -8.977 5.520 1.00 0.00 C ATOM 52 CD2 LEU A 4 4.863 -11.001 6.779 1.00 0.00 C ATOM 0 H LEU A 4 8.468 -11.386 5.715 1.00 0.00 H new ATOM 0 HA LEU A 4 6.572 -13.328 4.542 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.124 -10.592 3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.999 -11.742 4.406 1.00 0.00 H new ATOM 0 HG LEU A 4 6.885 -10.492 6.329 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.593 -8.404 6.446 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.417 -8.583 4.879 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.670 -8.897 5.007 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.833 -10.403 7.690 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.887 -10.973 6.294 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.114 -12.032 7.030 1.00 0.00 H new ATOM 64 N PRO A 5 7.671 -13.157 2.295 1.00 0.00 N ATOM 65 CA PRO A 5 8.373 -13.142 1.012 1.00 0.00 C ATOM 66 C PRO A 5 7.901 -11.988 0.124 1.00 0.00 C ATOM 67 O PRO A 5 8.543 -10.938 0.066 1.00 0.00 O ATOM 68 CB PRO A 5 8.027 -14.499 0.381 1.00 0.00 C ATOM 69 CG PRO A 5 7.371 -15.297 1.460 1.00 0.00 C ATOM 70 CD PRO A 5 6.769 -14.307 2.412 1.00 0.00 C ATOM 0 HA PRO A 5 9.446 -12.994 1.132 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.361 -14.374 -0.473 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.923 -15.000 0.015 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.605 -15.953 1.047 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.096 -15.933 1.968 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.747 -14.049 2.135 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.736 -14.693 3.431 1.00 0.00 H new ATOM 78 N LYS A 6 6.736 -12.149 -0.495 1.00 0.00 N ATOM 79 CA LYS A 6 6.150 -11.090 -1.307 1.00 0.00 C ATOM 80 C LYS A 6 4.627 -11.182 -1.287 1.00 0.00 C ATOM 81 O LYS A 6 4.029 -12.030 -1.953 1.00 0.00 O ATOM 82 CB LYS A 6 6.677 -11.145 -2.748 1.00 0.00 C ATOM 83 CG LYS A 6 6.643 -12.530 -3.378 1.00 0.00 C ATOM 84 CD LYS A 6 6.696 -12.451 -4.894 1.00 0.00 C ATOM 85 CE LYS A 6 5.309 -12.294 -5.495 1.00 0.00 C ATOM 86 NZ LYS A 6 5.220 -11.110 -6.389 1.00 0.00 N ATOM 0 H LYS A 6 6.180 -13.003 -0.450 1.00 0.00 H new ATOM 0 HA LYS A 6 6.444 -10.132 -0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.088 -10.465 -3.363 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.703 -10.779 -2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.485 -13.118 -3.013 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.735 -13.049 -3.071 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.320 -11.609 -5.193 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.165 -13.352 -5.290 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.054 -13.192 -6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.576 -12.200 -4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.258 -11.040 -6.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.438 -10.249 -5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.901 -11.211 -7.168 1.00 0.00 H new ATOM 100 N LEU A 7 4.013 -10.360 -0.451 1.00 0.00 N ATOM 101 CA LEU A 7 2.563 -10.374 -0.286 1.00 0.00 C ATOM 102 C LEU A 7 1.882 -9.511 -1.351 1.00 0.00 C ATOM 103 O LEU A 7 2.402 -9.343 -2.455 1.00 0.00 O ATOM 104 CB LEU A 7 2.180 -9.876 1.111 1.00 0.00 C ATOM 105 CG LEU A 7 2.941 -10.510 2.278 1.00 0.00 C ATOM 106 CD1 LEU A 7 2.412 -9.979 3.599 1.00 0.00 C ATOM 107 CD2 LEU A 7 2.837 -12.028 2.230 1.00 0.00 C ATOM 0 H LEU A 7 4.495 -9.672 0.127 1.00 0.00 H new ATOM 0 HA LEU A 7 2.221 -11.402 -0.404 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.333 -8.797 1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.114 -10.052 1.259 1.00 0.00 H new ATOM 0 HG LEU A 7 3.994 -10.241 2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.961 -10.437 4.421 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.542 -8.897 3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.353 -10.221 3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.385 -12.457 3.069 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.790 -12.323 2.292 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.262 -12.392 1.295 1.00 0.00 H new ATOM 119 N TYR A 8 0.741 -8.926 -0.995 1.00 0.00 N ATOM 120 CA TYR A 8 0.011 -8.039 -1.897 1.00 0.00 C ATOM 121 C TYR A 8 0.352 -6.591 -1.580 1.00 0.00 C ATOM 122 O TYR A 8 0.401 -6.209 -0.416 1.00 0.00 O ATOM 123 CB TYR A 8 -1.498 -8.264 -1.762 1.00 0.00 C ATOM 124 CG TYR A 8 -1.903 -9.720 -1.808 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.882 -10.504 -0.663 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.314 -10.308 -2.997 1.00 0.00 C ATOM 127 CE1 TYR A 8 -2.251 -11.833 -0.700 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.688 -11.637 -3.041 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.655 -12.395 -1.889 1.00 0.00 C ATOM 130 OH TYR A 8 -3.032 -13.721 -1.925 1.00 0.00 O ATOM 0 H TYR A 8 0.300 -9.051 -0.084 1.00 0.00 H new ATOM 0 HA TYR A 8 0.304 -8.261 -2.923 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.838 -7.831 -0.821 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.009 -7.729 -2.562 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.571 -10.066 0.274 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.342 -9.717 -3.901 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.223 -12.429 0.200 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.005 -12.081 -3.973 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.291 -13.963 -2.839 1.00 0.00 H new ATOM 140 N LEU A 9 0.737 -5.838 -2.594 1.00 0.00 N ATOM 141 CA LEU A 9 1.251 -4.491 -2.384 1.00 0.00 C ATOM 142 C LEU A 9 0.200 -3.415 -2.657 1.00 0.00 C ATOM 143 O LEU A 9 -0.383 -3.375 -3.741 1.00 0.00 O ATOM 144 CB LEU A 9 2.459 -4.271 -3.299 1.00 0.00 C ATOM 145 CG LEU A 9 3.464 -3.217 -2.835 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.807 -3.402 -1.370 1.00 0.00 C ATOM 147 CD2 LEU A 9 4.719 -3.287 -3.686 1.00 0.00 C ATOM 0 H LEU A 9 0.705 -6.132 -3.570 1.00 0.00 H new ATOM 0 HA LEU A 9 1.537 -4.403 -1.336 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.983 -5.220 -3.411 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.095 -3.989 -4.287 1.00 0.00 H new ATOM 0 HG LEU A 9 3.010 -2.233 -2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.524 -2.640 -1.065 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.902 -3.310 -0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.243 -4.390 -1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.430 -2.533 -3.349 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.168 -4.276 -3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.462 -3.103 -4.729 1.00 0.00 H new ATOM 159 N CYS A 10 0.131 -2.424 -1.769 1.00 0.00 N ATOM 160 CA CYS A 10 -0.622 -1.226 -2.039 1.00 0.00 C ATOM 161 C CYS A 10 0.286 -0.266 -2.783 1.00 0.00 C ATOM 162 O CYS A 10 1.475 -0.168 -2.493 1.00 0.00 O ATOM 163 CB CYS A 10 -1.135 -0.570 -0.745 1.00 0.00 C ATOM 164 SG CYS A 10 -1.700 1.152 -0.983 1.00 0.00 S ATOM 0 H CYS A 10 0.592 -2.439 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.498 -1.479 -2.637 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.958 -1.163 -0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.341 -0.585 0.001 1.00 0.00 H new ATOM 169 N GLU A 11 -0.258 0.377 -3.781 1.00 0.00 N ATOM 170 CA GLU A 11 0.509 1.301 -4.607 1.00 0.00 C ATOM 171 C GLU A 11 0.562 2.684 -3.968 1.00 0.00 C ATOM 172 O GLU A 11 1.227 3.588 -4.474 1.00 0.00 O ATOM 173 CB GLU A 11 -0.097 1.399 -6.008 1.00 0.00 C ATOM 174 CG GLU A 11 -0.838 0.147 -6.450 1.00 0.00 C ATOM 175 CD GLU A 11 -0.677 -0.125 -7.928 1.00 0.00 C ATOM 176 OE1 GLU A 11 -0.945 0.784 -8.740 1.00 0.00 O ATOM 177 OE2 GLU A 11 -0.278 -1.249 -8.292 1.00 0.00 O ATOM 0 H GLU A 11 -1.237 0.284 -4.052 1.00 0.00 H new ATOM 0 HA GLU A 11 1.525 0.915 -4.687 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.784 2.245 -6.037 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.698 1.610 -6.723 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.471 -0.709 -5.884 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.897 0.253 -6.216 1.00 0.00 H new ATOM 184 N PHE A 12 -0.179 2.855 -2.887 1.00 0.00 N ATOM 185 CA PHE A 12 -0.272 4.143 -2.218 1.00 0.00 C ATOM 186 C PHE A 12 0.453 4.113 -0.873 1.00 0.00 C ATOM 187 O PHE A 12 1.030 5.115 -0.447 1.00 0.00 O ATOM 188 CB PHE A 12 -1.744 4.529 -2.040 1.00 0.00 C ATOM 189 CG PHE A 12 -2.600 4.209 -3.239 1.00 0.00 C ATOM 190 CD1 PHE A 12 -2.721 5.113 -4.284 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.278 3.000 -3.324 1.00 0.00 C ATOM 192 CE1 PHE A 12 -3.503 4.817 -5.387 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.058 2.700 -4.424 1.00 0.00 C ATOM 194 CZ PHE A 12 -4.172 3.610 -5.457 1.00 0.00 C ATOM 0 H PHE A 12 -0.728 2.114 -2.451 1.00 0.00 H new ATOM 0 HA PHE A 12 0.215 4.897 -2.837 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.144 4.010 -1.169 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.809 5.597 -1.832 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.200 6.058 -4.237 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.194 2.285 -2.519 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.590 5.530 -6.194 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.578 1.755 -4.476 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.783 3.379 -6.317 1.00 0.00 H new ATOM 204 N CYS A 13 0.503 2.937 -0.255 1.00 0.00 N ATOM 205 CA CYS A 13 1.245 2.748 0.986 1.00 0.00 C ATOM 206 C CYS A 13 2.589 2.112 0.692 1.00 0.00 C ATOM 207 O CYS A 13 3.553 2.279 1.444 1.00 0.00 O ATOM 208 CB CYS A 13 0.481 1.826 1.938 1.00 0.00 C ATOM 209 SG CYS A 13 -1.103 2.479 2.532 1.00 0.00 S ATOM 0 H CYS A 13 0.036 2.097 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 13 1.378 3.726 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.299 0.877 1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.114 1.612 2.799 1.00 0.00 H new ATOM 214 N LEU A 14 2.566 1.231 -0.298 1.00 0.00 N ATOM 215 CA LEU A 14 3.695 0.376 -0.611 1.00 0.00 C ATOM 216 C LEU A 14 3.963 -0.559 0.559 1.00 0.00 C ATOM 217 O LEU A 14 5.103 -0.928 0.851 1.00 0.00 O ATOM 218 CB LEU A 14 4.923 1.204 -0.984 1.00 0.00 C ATOM 219 CG LEU A 14 4.747 2.030 -2.260 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.410 3.388 -2.128 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.289 1.275 -3.462 1.00 0.00 C ATOM 0 H LEU A 14 1.760 1.091 -0.907 1.00 0.00 H new ATOM 0 HA LEU A 14 3.457 -0.233 -1.483 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.162 1.874 -0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.775 0.536 -1.109 1.00 0.00 H new ATOM 0 HG LEU A 14 3.681 2.196 -2.412 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.269 3.953 -3.049 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.962 3.932 -1.296 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.476 3.256 -1.943 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.155 1.877 -4.361 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.350 1.072 -3.316 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.751 0.334 -3.573 1.00 0.00 H new ATOM 233 N LYS A 15 2.869 -0.975 1.184 1.00 0.00 N ATOM 234 CA LYS A 15 2.898 -1.928 2.276 1.00 0.00 C ATOM 235 C LYS A 15 2.236 -3.223 1.834 1.00 0.00 C ATOM 236 O LYS A 15 1.402 -3.216 0.926 1.00 0.00 O ATOM 237 CB LYS A 15 2.173 -1.364 3.499 1.00 0.00 C ATOM 238 CG LYS A 15 3.072 -1.190 4.711 1.00 0.00 C ATOM 239 CD LYS A 15 4.323 -0.394 4.370 1.00 0.00 C ATOM 240 CE LYS A 15 4.103 1.099 4.557 1.00 0.00 C ATOM 241 NZ LYS A 15 4.602 1.571 5.876 1.00 0.00 N ATOM 0 H LYS A 15 1.931 -0.655 0.942 1.00 0.00 H new ATOM 0 HA LYS A 15 3.935 -2.122 2.549 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.736 -0.400 3.239 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.349 -2.027 3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.522 -0.682 5.503 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.357 -2.169 5.097 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.148 -0.723 5.002 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.612 -0.594 3.338 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.610 1.643 3.761 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.040 1.323 4.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.434 2.593 5.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.100 1.070 6.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.622 1.380 5.950 1.00 0.00 H new ATOM 255 N TYR A 16 2.677 -4.332 2.400 1.00 0.00 N ATOM 256 CA TYR A 16 2.191 -5.635 1.989 1.00 0.00 C ATOM 257 C TYR A 16 1.009 -6.089 2.841 1.00 0.00 C ATOM 258 O TYR A 16 1.054 -6.032 4.070 1.00 0.00 O ATOM 259 CB TYR A 16 3.323 -6.658 2.055 1.00 0.00 C ATOM 260 CG TYR A 16 4.254 -6.597 0.868 1.00 0.00 C ATOM 261 CD1 TYR A 16 3.820 -6.962 -0.397 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.567 -6.174 1.013 1.00 0.00 C ATOM 263 CE1 TYR A 16 4.665 -6.911 -1.487 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.421 -6.118 -0.073 1.00 0.00 C ATOM 265 CZ TYR A 16 5.964 -6.490 -1.320 1.00 0.00 C ATOM 266 OH TYR A 16 6.810 -6.443 -2.405 1.00 0.00 O ATOM 0 H TYR A 16 3.372 -4.355 3.146 1.00 0.00 H new ATOM 0 HA TYR A 16 1.840 -5.555 0.960 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.897 -6.495 2.967 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.896 -7.659 2.122 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.801 -7.293 -0.532 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.928 -5.884 1.989 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.309 -7.200 -2.465 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.440 -5.785 0.055 1.00 0.00 H new ATOM 0 HH TYR A 16 7.691 -6.123 -2.119 1.00 0.00 H new ATOM 276 N MET A 17 -0.041 -6.538 2.167 1.00 0.00 N ATOM 277 CA MET A 17 -1.241 -7.040 2.828 1.00 0.00 C ATOM 278 C MET A 17 -1.212 -8.560 2.875 1.00 0.00 C ATOM 279 O MET A 17 -0.541 -9.193 2.063 1.00 0.00 O ATOM 280 CB MET A 17 -2.498 -6.576 2.093 1.00 0.00 C ATOM 281 CG MET A 17 -2.398 -5.169 1.532 1.00 0.00 C ATOM 282 SD MET A 17 -2.918 -3.906 2.709 1.00 0.00 S ATOM 283 CE MET A 17 -1.680 -2.646 2.410 1.00 0.00 C ATOM 0 H MET A 17 -0.086 -6.565 1.148 1.00 0.00 H new ATOM 0 HA MET A 17 -1.262 -6.645 3.844 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.706 -7.268 1.277 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.346 -6.625 2.777 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.368 -4.976 1.231 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.012 -5.097 0.634 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.083 -1.669 2.677 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.798 -2.852 3.016 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.405 -2.649 1.355 1.00 0.00 H new ATOM 293 N LYS A 18 -1.900 -9.141 3.846 1.00 0.00 N ATOM 294 CA LYS A 18 -1.848 -10.585 4.049 1.00 0.00 C ATOM 295 C LYS A 18 -2.730 -11.338 3.055 1.00 0.00 C ATOM 296 O LYS A 18 -2.385 -12.441 2.626 1.00 0.00 O ATOM 297 CB LYS A 18 -2.253 -10.936 5.482 1.00 0.00 C ATOM 298 CG LYS A 18 -1.067 -11.167 6.408 1.00 0.00 C ATOM 299 CD LYS A 18 -0.279 -12.405 6.008 1.00 0.00 C ATOM 300 CE LYS A 18 1.220 -12.163 6.080 1.00 0.00 C ATOM 301 NZ LYS A 18 1.943 -13.326 6.660 1.00 0.00 N ATOM 0 H LYS A 18 -2.498 -8.641 4.503 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.818 -10.898 3.877 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.867 -10.131 5.885 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.872 -11.833 5.467 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.413 -10.296 6.387 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.421 -11.275 7.433 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.546 -13.234 6.663 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.552 -12.699 4.995 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.603 -11.959 5.080 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.416 -11.276 6.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.962 -13.121 6.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.596 -13.505 7.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.777 -14.167 6.071 1.00 0.00 H new ATOM 315 N SER A 19 -3.850 -10.745 2.671 1.00 0.00 N ATOM 316 CA SER A 19 -4.752 -11.390 1.731 1.00 0.00 C ATOM 317 C SER A 19 -5.156 -10.432 0.617 1.00 0.00 C ATOM 318 O SER A 19 -5.047 -9.209 0.762 1.00 0.00 O ATOM 319 CB SER A 19 -5.986 -11.930 2.463 1.00 0.00 C ATOM 320 OG SER A 19 -7.079 -11.030 2.394 1.00 0.00 O ATOM 0 H SER A 19 -4.154 -9.826 2.993 1.00 0.00 H new ATOM 0 HA SER A 19 -4.228 -12.229 1.273 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.276 -12.887 2.028 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.735 -12.117 3.507 1.00 0.00 H new ATOM 0 HG SER A 19 -7.846 -11.410 2.870 1.00 0.00 H new ATOM 326 N ARG A 20 -5.585 -10.998 -0.501 1.00 0.00 N ATOM 327 CA ARG A 20 -5.989 -10.218 -1.654 1.00 0.00 C ATOM 328 C ARG A 20 -7.247 -9.426 -1.347 1.00 0.00 C ATOM 329 O ARG A 20 -7.373 -8.274 -1.747 1.00 0.00 O ATOM 330 CB ARG A 20 -6.233 -11.132 -2.851 1.00 0.00 C ATOM 331 CG ARG A 20 -6.044 -10.438 -4.187 1.00 0.00 C ATOM 332 CD ARG A 20 -6.021 -11.424 -5.342 1.00 0.00 C ATOM 333 NE ARG A 20 -6.903 -12.566 -5.106 1.00 0.00 N ATOM 334 CZ ARG A 20 -6.509 -13.835 -5.166 1.00 0.00 C ATOM 335 NH1 ARG A 20 -5.258 -14.138 -5.490 1.00 0.00 N ATOM 336 NH2 ARG A 20 -7.369 -14.810 -4.901 1.00 0.00 N ATOM 0 H ARG A 20 -5.662 -12.007 -0.631 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.186 -9.522 -1.895 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.555 -11.983 -2.793 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.247 -11.528 -2.796 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.849 -9.720 -4.340 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.112 -9.873 -4.174 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.323 -10.916 -6.258 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.002 -11.779 -5.495 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.880 -12.378 -4.882 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.590 -13.395 -5.695 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.965 -15.114 -5.534 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.332 -14.586 -4.651 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.067 -15.783 -4.947 1.00 0.00 H new ATOM 350 N THR A 21 -8.167 -10.036 -0.608 1.00 0.00 N ATOM 351 CA THR A 21 -9.413 -9.374 -0.266 1.00 0.00 C ATOM 352 C THR A 21 -9.179 -8.244 0.739 1.00 0.00 C ATOM 353 O THR A 21 -9.864 -7.220 0.702 1.00 0.00 O ATOM 354 CB THR A 21 -10.456 -10.390 0.257 1.00 0.00 C ATOM 355 OG1 THR A 21 -11.703 -10.186 -0.421 1.00 0.00 O ATOM 356 CG2 THR A 21 -10.660 -10.281 1.760 1.00 0.00 C ATOM 0 H THR A 21 -8.072 -10.982 -0.238 1.00 0.00 H new ATOM 0 HA THR A 21 -9.816 -8.926 -1.174 1.00 0.00 H new ATOM 0 HB THR A 21 -10.077 -11.391 0.053 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.535 -9.804 -1.308 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.401 -11.014 2.081 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.716 -10.472 2.270 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.010 -9.279 2.008 1.00 0.00 H new ATOM 364 N ILE A 22 -8.111 -8.367 1.523 1.00 0.00 N ATOM 365 CA ILE A 22 -7.708 -7.304 2.425 1.00 0.00 C ATOM 366 C ILE A 22 -7.246 -6.091 1.618 1.00 0.00 C ATOM 367 O ILE A 22 -7.659 -4.959 1.885 1.00 0.00 O ATOM 368 CB ILE A 22 -6.582 -7.774 3.378 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.177 -8.556 4.548 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.769 -6.595 3.894 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.163 -9.392 5.304 1.00 0.00 C ATOM 0 H ILE A 22 -7.513 -9.193 1.548 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.567 -7.027 3.035 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.912 -8.425 2.816 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.645 -7.856 5.240 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.965 -9.209 4.173 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.986 -6.957 4.561 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.316 -6.070 3.053 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.422 -5.913 4.438 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.660 -9.917 6.119 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.712 -10.117 4.627 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.387 -8.743 5.710 1.00 0.00 H new ATOM 382 N LEU A 23 -6.463 -6.351 0.572 1.00 0.00 N ATOM 383 CA LEU A 23 -6.003 -5.296 -0.317 1.00 0.00 C ATOM 384 C LEU A 23 -7.149 -4.782 -1.183 1.00 0.00 C ATOM 385 O LEU A 23 -7.187 -3.603 -1.530 1.00 0.00 O ATOM 386 CB LEU A 23 -4.859 -5.785 -1.207 1.00 0.00 C ATOM 387 CG LEU A 23 -4.269 -4.722 -2.139 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.648 -3.590 -1.336 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.244 -5.341 -3.073 1.00 0.00 C ATOM 0 H LEU A 23 -6.136 -7.285 0.323 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.634 -4.479 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.063 -6.172 -0.571 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.218 -6.618 -1.811 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.077 -4.309 -2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.235 -2.845 -2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.411 -3.126 -0.711 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.853 -3.986 -0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.836 -4.571 -3.727 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.438 -5.784 -2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.721 -6.114 -3.676 1.00 0.00 H new ATOM 401 N GLN A 24 -8.076 -5.673 -1.523 1.00 0.00 N ATOM 402 CA GLN A 24 -9.231 -5.312 -2.342 1.00 0.00 C ATOM 403 C GLN A 24 -10.006 -4.174 -1.692 1.00 0.00 C ATOM 404 O GLN A 24 -10.252 -3.140 -2.312 1.00 0.00 O ATOM 405 CB GLN A 24 -10.154 -6.519 -2.535 1.00 0.00 C ATOM 406 CG GLN A 24 -9.910 -7.280 -3.827 1.00 0.00 C ATOM 407 CD GLN A 24 -10.226 -8.759 -3.700 1.00 0.00 C ATOM 408 OE1 GLN A 24 -11.089 -9.159 -2.914 1.00 0.00 O ATOM 409 NE2 GLN A 24 -9.537 -9.580 -4.474 1.00 0.00 N ATOM 0 H GLN A 24 -8.050 -6.654 -1.243 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.868 -4.987 -3.317 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.026 -7.200 -1.694 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.189 -6.179 -2.515 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.521 -6.848 -4.620 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.869 -7.159 -4.125 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.832 -9.209 -5.111 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.711 -10.584 -4.434 1.00 0.00 H new ATOM 418 N GLN A 25 -10.321 -4.343 -0.415 1.00 0.00 N ATOM 419 CA GLN A 25 -11.012 -3.309 0.342 1.00 0.00 C ATOM 420 C GLN A 25 -10.081 -2.132 0.614 1.00 0.00 C ATOM 421 O GLN A 25 -10.515 -0.980 0.659 1.00 0.00 O ATOM 422 CB GLN A 25 -11.536 -3.875 1.665 1.00 0.00 C ATOM 423 CG GLN A 25 -12.287 -5.190 1.516 1.00 0.00 C ATOM 424 CD GLN A 25 -12.380 -5.957 2.819 1.00 0.00 C ATOM 425 OE1 GLN A 25 -11.875 -5.515 3.851 1.00 0.00 O ATOM 426 NE2 GLN A 25 -13.023 -7.114 2.783 1.00 0.00 N ATOM 0 H GLN A 25 -10.109 -5.186 0.118 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.856 -2.959 -0.252 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.696 -4.022 2.344 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.196 -3.141 2.128 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -13.292 -4.990 1.143 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -11.787 -5.807 0.770 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -13.428 -7.446 1.907 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.114 -7.674 3.631 1.00 0.00 H new ATOM 435 N HIS A 26 -8.803 -2.433 0.814 1.00 0.00 N ATOM 436 CA HIS A 26 -7.814 -1.409 1.117 1.00 0.00 C ATOM 437 C HIS A 26 -7.657 -0.424 -0.040 1.00 0.00 C ATOM 438 O HIS A 26 -7.695 0.788 0.160 1.00 0.00 O ATOM 439 CB HIS A 26 -6.455 -2.047 1.444 1.00 0.00 C ATOM 440 CG HIS A 26 -5.391 -1.043 1.765 1.00 0.00 C ATOM 441 ND1 HIS A 26 -5.024 -0.692 3.052 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.668 -0.244 0.936 1.00 0.00 C ATOM 443 CE1 HIS A 26 -4.122 0.298 2.962 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.886 0.589 1.706 1.00 0.00 N ATOM 0 H HIS A 26 -8.428 -3.381 0.771 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.170 -0.860 1.989 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.573 -2.724 2.290 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.131 -2.651 0.596 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.375 -1.110 3.914 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.701 -0.260 -0.143 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.656 0.786 3.806 1.00 0.00 H new ATOM 452 N MET A 27 -7.418 -0.947 -1.237 1.00 0.00 N ATOM 453 CA MET A 27 -7.163 -0.106 -2.402 1.00 0.00 C ATOM 454 C MET A 27 -8.375 0.748 -2.736 1.00 0.00 C ATOM 455 O MET A 27 -8.239 1.858 -3.246 1.00 0.00 O ATOM 456 CB MET A 27 -6.777 -0.962 -3.608 1.00 0.00 C ATOM 457 CG MET A 27 -5.279 -1.183 -3.744 1.00 0.00 C ATOM 458 SD MET A 27 -4.697 -0.984 -5.437 1.00 0.00 S ATOM 459 CE MET A 27 -3.888 -2.560 -5.700 1.00 0.00 C ATOM 0 H MET A 27 -7.395 -1.949 -1.427 1.00 0.00 H new ATOM 0 HA MET A 27 -6.333 0.557 -2.159 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.273 -1.930 -3.530 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.149 -0.486 -4.515 1.00 0.00 H new ATOM 0 HG2 MET A 27 -4.752 -0.480 -3.098 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.031 -2.185 -3.394 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.568 -2.636 -6.739 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.019 -2.637 -5.046 1.00 0.00 H new ATOM 0 HE3 MET A 27 -4.584 -3.368 -5.475 1.00 0.00 H new ATOM 469 N LYS A 28 -9.552 0.251 -2.384 1.00 0.00 N ATOM 470 CA LYS A 28 -10.792 0.980 -2.610 1.00 0.00 C ATOM 471 C LYS A 28 -10.933 2.134 -1.624 1.00 0.00 C ATOM 472 O LYS A 28 -11.787 3.004 -1.792 1.00 0.00 O ATOM 473 CB LYS A 28 -11.990 0.035 -2.494 1.00 0.00 C ATOM 474 CG LYS A 28 -12.518 -0.441 -3.838 1.00 0.00 C ATOM 475 CD LYS A 28 -11.458 -1.201 -4.618 1.00 0.00 C ATOM 476 CE LYS A 28 -11.420 -0.764 -6.072 1.00 0.00 C ATOM 477 NZ LYS A 28 -11.947 -1.813 -6.984 1.00 0.00 N ATOM 0 H LYS A 28 -9.675 -0.658 -1.939 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.765 1.395 -3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.703 -0.831 -1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.792 0.541 -1.956 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.386 -1.082 -3.682 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.855 0.416 -4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.482 -1.038 -4.162 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.661 -2.271 -4.563 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.005 0.148 -6.192 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.394 -0.523 -6.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.903 -1.473 -7.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.373 -2.675 -6.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.934 -2.025 -6.735 1.00 0.00 H new ATOM 491 N LYS A 29 -10.061 2.165 -0.627 1.00 0.00 N ATOM 492 CA LYS A 29 -10.048 3.250 0.338 1.00 0.00 C ATOM 493 C LYS A 29 -8.851 4.159 0.100 1.00 0.00 C ATOM 494 O LYS A 29 -8.944 5.379 0.225 1.00 0.00 O ATOM 495 CB LYS A 29 -10.020 2.705 1.766 1.00 0.00 C ATOM 496 CG LYS A 29 -10.510 3.702 2.805 1.00 0.00 C ATOM 497 CD LYS A 29 -9.450 3.981 3.857 1.00 0.00 C ATOM 498 CE LYS A 29 -9.087 5.459 3.918 1.00 0.00 C ATOM 499 NZ LYS A 29 -10.247 6.310 4.297 1.00 0.00 N ATOM 0 H LYS A 29 -9.353 1.449 -0.467 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.961 3.831 0.208 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.636 1.807 1.816 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.001 2.406 2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.789 4.634 2.313 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.408 3.315 3.286 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.812 3.655 4.832 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.557 3.396 3.637 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.282 5.604 4.639 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.707 5.778 2.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.904 7.219 4.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.841 6.480 3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.808 5.827 5.027 1.00 0.00 H new ATOM 513 N CYS A 30 -7.725 3.551 -0.237 1.00 0.00 N ATOM 514 CA CYS A 30 -6.500 4.283 -0.495 1.00 0.00 C ATOM 515 C CYS A 30 -6.590 5.051 -1.812 1.00 0.00 C ATOM 516 O CYS A 30 -6.166 6.204 -1.904 1.00 0.00 O ATOM 517 CB CYS A 30 -5.321 3.313 -0.521 1.00 0.00 C ATOM 518 SG CYS A 30 -3.915 3.825 0.516 1.00 0.00 S ATOM 0 H CYS A 30 -7.637 2.540 -0.339 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.350 5.009 0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.664 2.332 -0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.978 3.202 -1.550 1.00 0.00 H new ATOM 523 N GLY A 31 -7.195 4.431 -2.814 1.00 0.00 N ATOM 524 CA GLY A 31 -7.358 5.081 -4.098 1.00 0.00 C ATOM 525 C GLY A 31 -8.612 5.929 -4.165 1.00 0.00 C ATOM 526 O GLY A 31 -9.248 6.023 -5.213 1.00 0.00 O ATOM 0 H GLY A 31 -7.577 3.487 -2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.489 5.708 -4.297 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.392 4.325 -4.882 1.00 0.00 H new ATOM 530 N TRP A 32 -8.965 6.559 -3.051 1.00 0.00 N ATOM 531 CA TRP A 32 -10.139 7.418 -2.995 1.00 0.00 C ATOM 532 C TRP A 32 -9.809 8.813 -3.515 1.00 0.00 C ATOM 533 O TRP A 32 -9.893 9.799 -2.783 1.00 0.00 O ATOM 534 CB TRP A 32 -10.669 7.511 -1.561 1.00 0.00 C ATOM 535 CG TRP A 32 -12.044 6.939 -1.391 1.00 0.00 C ATOM 536 CD1 TRP A 32 -12.439 6.030 -0.454 1.00 0.00 C ATOM 537 CD2 TRP A 32 -13.208 7.240 -2.174 1.00 0.00 C ATOM 538 NE1 TRP A 32 -13.771 5.741 -0.610 1.00 0.00 N ATOM 539 CE2 TRP A 32 -14.266 6.471 -1.656 1.00 0.00 C ATOM 540 CE3 TRP A 32 -13.457 8.081 -3.261 1.00 0.00 C ATOM 541 CZ2 TRP A 32 -15.551 6.519 -2.188 1.00 0.00 C ATOM 542 CZ3 TRP A 32 -14.735 8.128 -3.787 1.00 0.00 C ATOM 543 CH2 TRP A 32 -15.767 7.352 -3.250 1.00 0.00 C ATOM 0 H TRP A 32 -8.452 6.490 -2.172 1.00 0.00 H new ATOM 0 HA TRP A 32 -10.910 6.979 -3.629 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.983 6.989 -0.894 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -10.679 8.557 -1.253 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -11.797 5.600 0.301 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -14.306 5.087 -0.038 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -12.666 8.683 -3.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -16.349 5.919 -1.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -14.940 8.775 -4.627 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -16.755 7.412 -3.683 1.00 0.00 H new ATOM 554 N PHE A 33 -9.430 8.882 -4.778 1.00 0.00 N ATOM 555 CA PHE A 33 -9.098 10.145 -5.418 1.00 0.00 C ATOM 556 C PHE A 33 -9.133 9.966 -6.922 1.00 0.00 C ATOM 557 O PHE A 33 -8.574 8.960 -7.407 1.00 0.00 O ATOM 558 CB PHE A 33 -7.714 10.635 -4.981 1.00 0.00 C ATOM 559 CG PHE A 33 -7.621 12.126 -4.812 1.00 0.00 C ATOM 560 CD1 PHE A 33 -7.836 12.975 -5.885 1.00 0.00 C ATOM 561 CD2 PHE A 33 -7.313 12.675 -3.579 1.00 0.00 C ATOM 562 CE1 PHE A 33 -7.748 14.345 -5.731 1.00 0.00 C ATOM 563 CE2 PHE A 33 -7.223 14.043 -3.418 1.00 0.00 C ATOM 564 CZ PHE A 33 -7.440 14.880 -4.496 1.00 0.00 C ATOM 565 OXT PHE A 33 -9.744 10.804 -7.611 1.00 0.00 O ATOM 0 H PHE A 33 -9.343 8.069 -5.388 1.00 0.00 H new ATOM 0 HA PHE A 33 -9.831 10.894 -5.118 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.450 10.155 -4.038 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -6.977 10.316 -5.718 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -8.075 12.561 -6.853 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.141 12.026 -2.733 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -7.920 14.996 -6.575 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.983 14.459 -2.451 1.00 0.00 H new ATOM 0 HZ PHE A 33 -7.369 15.951 -4.373 1.00 0.00 H new TER 575 PHE A 33 HETATM 576 ZN ZN A 34 -2.686 1.946 0.969 1.00 0.00 ZN