USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 584 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 66 ASN :FLIP amide:sc= -0.0302 F(o=-2.2!,f=-0.03) USER MOD Set 1.2: A 82 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 24 SER OG : rot 55:sc= -4.8! USER MOD Set 2.2: A 56 ASN : amide:sc= -0.374 X(o=-5.2,f=-5.2) USER MOD Set 3.1: A 54 SER OG : rot 180:sc= 1.06 USER MOD Set 3.2: A 64 GLN : amide:sc= 1.17 X(o=2.2,f=2.2) USER MOD Single : A 17 SER OG : rot 180:sc= 0.2 USER MOD Single : A 18 GLN : amide:sc= -0.207 K(o=-0.21,f=-2.7!) USER MOD Single : A 26 THR OG1 : rot -157:sc= -3.22! USER MOD Single : A 27 SER OG : rot 180:sc= -0.0264 USER MOD Single : A 29 LYS NZ :NH3+ -146:sc= -0.113 (180deg=-0.458) USER MOD Single : A 35 MET CE :methyl 174:sc= 0 (180deg=-0.152) USER MOD Single : A 45 SER OG : rot 43:sc= 0.035 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN :FLIP amide:sc= -9.73! C(o=-11!,f=-9.7!) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= -0.0531 USER MOD Single : A 75 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 76 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 84 GLN :FLIP amide:sc= -0.0554 F(o=-1.6!,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 6 -6.997 -9.060 -0.551 1.00 0.00 N ATOM 90 CA ARG A 6 -7.824 -7.989 -0.175 1.00 0.00 C ATOM 91 C ARG A 6 -7.448 -7.873 1.253 1.00 0.00 C ATOM 92 O ARG A 6 -7.200 -8.912 1.877 1.00 0.00 O ATOM 93 CB ARG A 6 -9.323 -8.116 -0.427 1.00 0.00 C ATOM 94 CG ARG A 6 -10.051 -9.115 0.462 1.00 0.00 C ATOM 95 CD ARG A 6 -10.398 -8.525 1.825 1.00 0.00 C ATOM 96 NE ARG A 6 -10.280 -9.508 2.906 1.00 0.00 N ATOM 97 CZ ARG A 6 -10.599 -9.260 4.178 1.00 0.00 C ATOM 98 NH1 ARG A 6 -11.079 -8.071 4.527 1.00 0.00 N ATOM 99 NH2 ARG A 6 -10.431 -10.206 5.095 1.00 0.00 N ATOM 0 HA ARG A 6 -7.662 -7.103 -0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.781 -7.136 -0.294 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.477 -8.402 -1.468 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.965 -9.442 -0.034 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.428 -9.999 0.598 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.739 -7.682 2.031 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.416 -8.136 1.801 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.933 -10.438 2.672 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.205 -7.345 3.822 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.322 -7.885 5.500 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.060 -11.117 4.826 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.673 -10.021 6.068 1.00 0.00 H new ATOM 113 N LEU A 7 -7.293 -6.721 1.788 1.00 0.00 N ATOM 114 CA LEU A 7 -6.529 -6.717 2.971 1.00 0.00 C ATOM 115 C LEU A 7 -6.580 -5.402 3.748 1.00 0.00 C ATOM 116 O LEU A 7 -7.087 -4.376 3.265 1.00 0.00 O ATOM 117 CB LEU A 7 -5.117 -7.082 2.535 1.00 0.00 C ATOM 118 CG LEU A 7 -4.297 -5.965 1.938 1.00 0.00 C ATOM 119 CD1 LEU A 7 -3.031 -6.469 1.281 1.00 0.00 C ATOM 120 CD2 LEU A 7 -5.067 -4.965 1.065 1.00 0.00 C ATOM 0 H LEU A 7 -7.656 -5.828 1.455 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.936 -7.432 3.686 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.582 -7.476 3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.181 -7.889 1.805 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.001 -5.367 2.800 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.476 -5.627 0.867 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.416 -6.980 2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.288 -7.163 0.481 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.381 -4.206 0.689 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.523 -5.490 0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.845 -4.487 1.660 1.00 0.00 H new ATOM 132 N PHE A 8 -6.057 -5.455 4.956 1.00 0.00 N ATOM 133 CA PHE A 8 -5.911 -4.274 5.770 1.00 0.00 C ATOM 134 C PHE A 8 -4.479 -3.766 5.648 1.00 0.00 C ATOM 135 O PHE A 8 -3.602 -4.167 6.413 1.00 0.00 O ATOM 136 CB PHE A 8 -6.255 -4.590 7.230 1.00 0.00 C ATOM 137 CG PHE A 8 -7.645 -5.130 7.416 1.00 0.00 C ATOM 138 CD1 PHE A 8 -8.747 -4.299 7.304 1.00 0.00 C ATOM 139 CD2 PHE A 8 -7.850 -6.472 7.701 1.00 0.00 C ATOM 140 CE1 PHE A 8 -10.026 -4.794 7.473 1.00 0.00 C ATOM 141 CE2 PHE A 8 -9.125 -6.973 7.871 1.00 0.00 C ATOM 142 CZ PHE A 8 -10.215 -6.132 7.757 1.00 0.00 C ATOM 0 H PHE A 8 -5.724 -6.313 5.395 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.597 -3.500 5.426 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.538 -5.315 7.615 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.143 -3.684 7.825 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.605 -3.252 7.082 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.001 -7.133 7.791 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.877 -4.135 7.383 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.270 -8.020 8.093 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.214 -6.521 7.890 1.00 0.00 H new ATOM 152 N ALA A 9 -4.239 -2.897 4.669 1.00 0.00 N ATOM 153 CA ALA A 9 -2.878 -2.462 4.399 1.00 0.00 C ATOM 154 C ALA A 9 -2.575 -1.129 5.066 1.00 0.00 C ATOM 155 O ALA A 9 -3.024 -0.083 4.610 1.00 0.00 O ATOM 156 CB ALA A 9 -2.648 -2.365 2.899 1.00 0.00 C ATOM 0 H ALA A 9 -4.953 -2.490 4.064 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.200 -3.205 4.819 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.626 -2.038 2.708 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.808 -3.342 2.442 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.345 -1.645 2.470 1.00 0.00 H new ATOM 162 N ILE A 10 -1.830 -1.170 6.159 1.00 0.00 N ATOM 163 CA ILE A 10 -1.410 0.064 6.807 1.00 0.00 C ATOM 164 C ILE A 10 -0.090 0.524 6.213 1.00 0.00 C ATOM 165 O ILE A 10 0.964 -0.015 6.539 1.00 0.00 O ATOM 166 CB ILE A 10 -1.251 -0.108 8.330 1.00 0.00 C ATOM 167 CG1 ILE A 10 -2.549 -0.633 8.947 1.00 0.00 C ATOM 168 CG2 ILE A 10 -0.846 1.212 8.975 1.00 0.00 C ATOM 169 CD1 ILE A 10 -2.470 -0.835 10.443 1.00 0.00 C ATOM 0 H ILE A 10 -1.508 -2.026 6.610 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.186 0.809 6.634 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.463 -0.838 8.516 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.355 0.066 8.725 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.809 -1.580 8.474 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.738 1.073 10.051 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.103 1.546 8.555 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.613 1.962 8.781 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.426 -1.208 10.811 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.686 -1.557 10.672 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.241 0.115 10.927 1.00 0.00 H new ATOM 181 N LEU A 11 -0.148 1.511 5.342 1.00 0.00 N ATOM 182 CA LEU A 11 1.043 1.907 4.639 1.00 0.00 C ATOM 183 C LEU A 11 1.570 3.227 5.182 1.00 0.00 C ATOM 184 O LEU A 11 0.847 4.211 5.324 1.00 0.00 O ATOM 185 CB LEU A 11 0.848 1.914 3.094 1.00 0.00 C ATOM 186 CG LEU A 11 -0.290 2.761 2.460 1.00 0.00 C ATOM 187 CD1 LEU A 11 -1.636 2.536 3.125 1.00 0.00 C ATOM 188 CD2 LEU A 11 0.057 4.237 2.430 1.00 0.00 C ATOM 0 H LEU A 11 -0.989 2.040 5.111 1.00 0.00 H new ATOM 0 HA LEU A 11 1.809 1.154 4.824 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.786 2.247 2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.696 0.881 2.781 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.383 2.413 1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.390 3.155 2.639 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.915 1.486 3.035 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.571 2.805 4.179 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.764 4.795 1.979 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.222 4.593 3.447 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.963 4.386 1.842 1.00 0.00 H new ATOM 200 N ARG A 12 2.828 3.186 5.550 1.00 0.00 N ATOM 201 CA ARG A 12 3.531 4.334 6.105 1.00 0.00 C ATOM 202 C ARG A 12 4.810 4.548 5.308 1.00 0.00 C ATOM 203 O ARG A 12 5.313 3.607 4.692 1.00 0.00 O ATOM 204 CB ARG A 12 3.862 4.081 7.558 1.00 0.00 C ATOM 205 CG ARG A 12 4.022 5.374 8.306 1.00 0.00 C ATOM 206 CD ARG A 12 3.861 5.183 9.781 1.00 0.00 C ATOM 207 NE ARG A 12 5.065 4.630 10.396 1.00 0.00 N ATOM 208 CZ ARG A 12 5.059 3.754 11.399 1.00 0.00 C ATOM 209 NH1 ARG A 12 3.912 3.324 11.911 1.00 0.00 N ATOM 210 NH2 ARG A 12 6.208 3.309 11.889 1.00 0.00 N ATOM 0 H ARG A 12 3.405 2.348 5.475 1.00 0.00 H new ATOM 0 HA ARG A 12 2.903 5.223 6.043 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.072 3.487 8.017 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.781 3.499 7.630 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.006 5.795 8.099 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.285 6.094 7.950 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.623 6.139 10.246 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.019 4.518 9.971 1.00 0.00 H new ATOM 0 HE ARG A 12 5.969 4.934 10.034 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.027 3.665 11.536 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.916 2.653 12.679 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.091 3.638 11.498 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.209 2.638 12.657 1.00 0.00 H new ATOM 224 N LEU A 13 5.345 5.760 5.300 1.00 0.00 N ATOM 225 CA LEU A 13 6.535 5.967 4.518 1.00 0.00 C ATOM 226 C LEU A 13 7.739 6.084 5.444 1.00 0.00 C ATOM 227 O LEU A 13 7.677 6.728 6.491 1.00 0.00 O ATOM 228 CB LEU A 13 6.387 7.164 3.560 1.00 0.00 C ATOM 229 CG LEU A 13 6.227 8.551 4.180 1.00 0.00 C ATOM 230 CD1 LEU A 13 7.460 9.365 3.861 1.00 0.00 C ATOM 231 CD2 LEU A 13 4.971 9.256 3.655 1.00 0.00 C ATOM 0 H LEU A 13 4.990 6.573 5.802 1.00 0.00 H new ATOM 0 HA LEU A 13 6.697 5.103 3.874 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.263 7.185 2.911 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.522 6.979 2.923 1.00 0.00 H new ATOM 0 HG LEU A 13 6.113 8.449 5.259 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.362 10.359 4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.339 8.872 4.276 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.569 9.452 2.780 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.887 10.240 4.116 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.041 9.367 2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.091 8.663 3.902 1.00 0.00 H new ATOM 243 N ALA A 14 8.817 5.433 5.032 1.00 0.00 N ATOM 244 CA ALA A 14 9.995 5.168 5.883 1.00 0.00 C ATOM 245 C ALA A 14 10.635 6.417 6.498 1.00 0.00 C ATOM 246 O ALA A 14 11.515 6.309 7.353 1.00 0.00 O ATOM 247 CB ALA A 14 11.039 4.398 5.088 1.00 0.00 C ATOM 0 H ALA A 14 8.911 5.064 4.086 1.00 0.00 H new ATOM 0 HA ALA A 14 9.626 4.580 6.723 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.907 4.204 5.719 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.616 3.451 4.753 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.344 4.986 4.222 1.00 0.00 H new ATOM 253 N ASP A 15 10.216 7.592 6.059 1.00 0.00 N ATOM 254 CA ASP A 15 10.683 8.831 6.676 1.00 0.00 C ATOM 255 C ASP A 15 10.161 8.937 8.109 1.00 0.00 C ATOM 256 O ASP A 15 10.741 9.615 8.956 1.00 0.00 O ATOM 257 CB ASP A 15 10.218 10.037 5.850 1.00 0.00 C ATOM 258 CG ASP A 15 10.405 11.366 6.563 1.00 0.00 C ATOM 259 OD1 ASP A 15 11.502 11.952 6.468 1.00 0.00 O ATOM 260 OD2 ASP A 15 9.444 11.839 7.203 1.00 0.00 O ATOM 0 H ASP A 15 9.561 7.718 5.287 1.00 0.00 H new ATOM 0 HA ASP A 15 11.773 8.823 6.703 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.768 10.057 4.909 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.164 9.912 5.600 1.00 0.00 H new ATOM 265 N GLY A 16 9.081 8.219 8.379 1.00 0.00 N ATOM 266 CA GLY A 16 8.408 8.328 9.654 1.00 0.00 C ATOM 267 C GLY A 16 7.084 9.024 9.478 1.00 0.00 C ATOM 268 O GLY A 16 6.271 9.115 10.401 1.00 0.00 O ATOM 0 H GLY A 16 8.656 7.557 7.730 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.254 7.336 10.079 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.030 8.883 10.357 1.00 0.00 H new ATOM 272 N SER A 17 6.874 9.509 8.267 1.00 0.00 N ATOM 273 CA SER A 17 5.654 10.192 7.922 1.00 0.00 C ATOM 274 C SER A 17 4.698 9.224 7.245 1.00 0.00 C ATOM 275 O SER A 17 4.980 8.029 7.122 1.00 0.00 O ATOM 276 CB SER A 17 5.972 11.385 7.010 1.00 0.00 C ATOM 277 OG SER A 17 4.822 12.175 6.766 1.00 0.00 O ATOM 0 H SER A 17 7.545 9.438 7.503 1.00 0.00 H new ATOM 0 HA SER A 17 5.174 10.569 8.825 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.746 12.000 7.470 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.373 11.023 6.063 1.00 0.00 H new ATOM 0 HG SER A 17 5.059 12.927 6.184 1.00 0.00 H new ATOM 283 N GLN A 18 3.585 9.746 6.792 1.00 0.00 N ATOM 284 CA GLN A 18 2.514 8.926 6.285 1.00 0.00 C ATOM 285 C GLN A 18 2.201 9.248 4.855 1.00 0.00 C ATOM 286 O GLN A 18 2.178 10.419 4.470 1.00 0.00 O ATOM 287 CB GLN A 18 1.261 9.236 7.047 1.00 0.00 C ATOM 288 CG GLN A 18 0.524 8.043 7.592 1.00 0.00 C ATOM 289 CD GLN A 18 -0.579 8.471 8.535 1.00 0.00 C ATOM 290 OE1 GLN A 18 -1.697 8.765 8.115 1.00 0.00 O ATOM 291 NE2 GLN A 18 -0.269 8.518 9.820 1.00 0.00 N ATOM 0 H GLN A 18 3.397 10.748 6.764 1.00 0.00 H new ATOM 0 HA GLN A 18 2.830 7.887 6.383 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.515 9.895 7.877 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.587 9.791 6.394 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.101 7.466 6.770 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.221 7.388 8.115 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.670 8.266 10.128 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.969 8.806 10.503 1.00 0.00 H new ATOM 300 N PRO A 19 1.966 8.229 4.043 1.00 0.00 N ATOM 301 CA PRO A 19 1.194 8.404 2.854 1.00 0.00 C ATOM 302 C PRO A 19 -0.248 8.374 3.297 1.00 0.00 C ATOM 303 O PRO A 19 -0.792 7.323 3.631 1.00 0.00 O ATOM 304 CB PRO A 19 1.566 7.202 1.980 1.00 0.00 C ATOM 305 CG PRO A 19 2.555 6.407 2.780 1.00 0.00 C ATOM 306 CD PRO A 19 2.416 6.856 4.203 1.00 0.00 C ATOM 0 HA PRO A 19 1.366 9.327 2.301 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.686 6.605 1.741 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.999 7.526 1.033 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.357 5.339 2.690 1.00 0.00 H new ATOM 0 HG3 PRO A 19 3.570 6.575 2.418 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.695 6.252 4.753 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.360 6.796 4.744 1.00 0.00 H new ATOM 314 N PRO A 20 -0.868 9.538 3.351 1.00 0.00 N ATOM 315 CA PRO A 20 -2.075 9.747 4.090 1.00 0.00 C ATOM 316 C PRO A 20 -3.311 9.807 3.190 1.00 0.00 C ATOM 317 O PRO A 20 -3.185 9.741 1.962 1.00 0.00 O ATOM 318 CB PRO A 20 -1.705 11.083 4.727 1.00 0.00 C ATOM 319 CG PRO A 20 -1.057 11.838 3.623 1.00 0.00 C ATOM 320 CD PRO A 20 -0.437 10.792 2.731 1.00 0.00 C ATOM 0 HA PRO A 20 -2.359 8.962 4.791 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.585 11.603 5.104 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -1.028 10.949 5.571 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.785 12.438 3.077 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.302 12.524 4.007 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.790 10.877 1.703 1.00 0.00 H new ATOM 0 HD3 PRO A 20 0.649 10.877 2.703 1.00 0.00 H new ATOM 328 N PHE A 21 -4.486 9.917 3.823 1.00 0.00 N ATOM 329 CA PHE A 21 -5.801 9.746 3.177 1.00 0.00 C ATOM 330 C PHE A 21 -5.802 9.998 1.661 1.00 0.00 C ATOM 331 O PHE A 21 -5.732 11.140 1.197 1.00 0.00 O ATOM 332 CB PHE A 21 -6.822 10.627 3.884 1.00 0.00 C ATOM 333 CG PHE A 21 -8.165 10.712 3.213 1.00 0.00 C ATOM 334 CD1 PHE A 21 -8.875 9.566 2.908 1.00 0.00 C ATOM 335 CD2 PHE A 21 -8.718 11.943 2.896 1.00 0.00 C ATOM 336 CE1 PHE A 21 -10.111 9.640 2.297 1.00 0.00 C ATOM 337 CE2 PHE A 21 -9.955 12.025 2.288 1.00 0.00 C ATOM 338 CZ PHE A 21 -10.654 10.871 1.988 1.00 0.00 C ATOM 0 H PHE A 21 -4.554 10.131 4.818 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.071 8.695 3.280 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.963 10.252 4.898 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.412 11.633 3.971 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.458 8.600 3.151 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.175 12.848 3.127 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -10.652 8.736 2.061 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.376 12.990 2.047 1.00 0.00 H new ATOM 0 HZ PHE A 21 -11.622 10.932 1.513 1.00 0.00 H new ATOM 348 N GLY A 22 -5.859 8.895 0.909 1.00 0.00 N ATOM 349 CA GLY A 22 -5.937 8.954 -0.524 1.00 0.00 C ATOM 350 C GLY A 22 -4.695 8.395 -1.156 1.00 0.00 C ATOM 351 O GLY A 22 -4.566 8.385 -2.382 1.00 0.00 O ATOM 0 H GLY A 22 -5.851 7.949 1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.807 8.394 -0.867 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.077 9.987 -0.842 1.00 0.00 H new ATOM 355 N ALA A 23 -3.768 7.951 -0.309 1.00 0.00 N ATOM 356 CA ALA A 23 -2.587 7.272 -0.808 1.00 0.00 C ATOM 357 C ALA A 23 -2.976 6.023 -1.560 1.00 0.00 C ATOM 358 O ALA A 23 -3.350 5.007 -0.966 1.00 0.00 O ATOM 359 CB ALA A 23 -1.611 6.938 0.296 1.00 0.00 C ATOM 0 H ALA A 23 -3.814 8.049 0.705 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.084 7.958 -1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.744 6.431 -0.126 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.290 7.856 0.788 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.094 6.286 1.024 1.00 0.00 H new ATOM 365 N SER A 24 -2.978 6.191 -2.866 1.00 0.00 N ATOM 366 CA SER A 24 -3.175 5.120 -3.825 1.00 0.00 C ATOM 367 C SER A 24 -2.006 4.150 -3.784 1.00 0.00 C ATOM 368 O SER A 24 -0.969 4.431 -4.355 1.00 0.00 O ATOM 369 CB SER A 24 -3.250 5.715 -5.253 1.00 0.00 C ATOM 370 OG SER A 24 -2.013 6.177 -5.680 1.00 0.00 O ATOM 0 H SER A 24 -2.839 7.102 -3.304 1.00 0.00 H new ATOM 0 HA SER A 24 -4.098 4.598 -3.573 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.614 4.956 -5.945 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.970 6.533 -5.269 1.00 0.00 H new ATOM 0 HG SER A 24 -1.351 5.458 -5.605 1.00 0.00 H new ATOM 376 N VAL A 25 -2.122 3.029 -3.111 1.00 0.00 N ATOM 377 CA VAL A 25 -1.105 2.043 -3.359 1.00 0.00 C ATOM 378 C VAL A 25 -1.482 1.288 -4.621 1.00 0.00 C ATOM 379 O VAL A 25 -2.404 0.454 -4.629 1.00 0.00 O ATOM 380 CB VAL A 25 -0.793 1.110 -2.156 1.00 0.00 C ATOM 381 CG1 VAL A 25 -0.571 1.919 -0.893 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.841 0.059 -1.906 1.00 0.00 C ATOM 0 H VAL A 25 -2.851 2.789 -2.439 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.157 2.561 -3.504 1.00 0.00 H new ATOM 0 HB VAL A 25 0.120 0.580 -2.430 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.354 1.246 -0.063 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.269 2.598 -1.039 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.468 2.495 -0.668 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.549 -0.550 -1.051 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.797 0.540 -1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.938 -0.575 -2.787 1.00 0.00 H new ATOM 392 N THR A 26 -0.818 1.664 -5.717 1.00 0.00 N ATOM 393 CA THR A 26 -1.189 1.172 -7.030 1.00 0.00 C ATOM 394 C THR A 26 0.042 0.832 -7.849 1.00 0.00 C ATOM 395 O THR A 26 0.869 1.686 -8.137 1.00 0.00 O ATOM 396 CB THR A 26 -2.079 2.185 -7.790 1.00 0.00 C ATOM 397 OG1 THR A 26 -2.155 1.850 -9.171 1.00 0.00 O ATOM 398 CG2 THR A 26 -1.574 3.613 -7.647 1.00 0.00 C ATOM 0 H THR A 26 -0.025 2.305 -5.713 1.00 0.00 H new ATOM 0 HA THR A 26 -1.771 0.262 -6.882 1.00 0.00 H new ATOM 0 HB THR A 26 -3.071 2.128 -7.342 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.390 2.648 -9.689 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.230 4.288 -8.197 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.567 3.893 -6.593 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.563 3.683 -8.048 1.00 0.00 H new ATOM 406 N SER A 27 0.140 -0.418 -8.245 1.00 0.00 N ATOM 407 CA SER A 27 1.374 -0.874 -8.864 1.00 0.00 C ATOM 408 C SER A 27 1.353 -0.507 -10.335 1.00 0.00 C ATOM 409 O SER A 27 0.283 -0.321 -10.871 1.00 0.00 O ATOM 410 CB SER A 27 1.537 -2.380 -8.648 1.00 0.00 C ATOM 411 OG SER A 27 2.607 -2.913 -9.406 1.00 0.00 O ATOM 0 H SER A 27 -0.593 -1.122 -8.156 1.00 0.00 H new ATOM 0 HA SER A 27 2.234 -0.386 -8.405 1.00 0.00 H new ATOM 0 HB2 SER A 27 1.709 -2.578 -7.590 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.612 -2.887 -8.921 1.00 0.00 H new ATOM 0 HG SER A 27 2.679 -3.876 -9.239 1.00 0.00 H new ATOM 417 N GLU A 28 2.530 -0.482 -10.964 1.00 0.00 N ATOM 418 CA GLU A 28 2.781 0.151 -12.281 1.00 0.00 C ATOM 419 C GLU A 28 1.534 0.492 -13.122 1.00 0.00 C ATOM 420 O GLU A 28 1.203 1.671 -13.281 1.00 0.00 O ATOM 421 CB GLU A 28 3.710 -0.745 -13.098 1.00 0.00 C ATOM 422 CG GLU A 28 5.095 -0.881 -12.497 1.00 0.00 C ATOM 423 CD GLU A 28 5.768 0.464 -12.318 1.00 0.00 C ATOM 424 OE1 GLU A 28 6.391 0.952 -13.287 1.00 0.00 O ATOM 425 OE2 GLU A 28 5.664 1.042 -11.218 1.00 0.00 O ATOM 0 H GLU A 28 3.366 -0.912 -10.568 1.00 0.00 H new ATOM 0 HA GLU A 28 3.231 1.116 -12.047 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.262 -1.735 -13.188 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.797 -0.342 -14.107 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.024 -1.383 -11.532 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.709 -1.512 -13.140 1.00 0.00 H new ATOM 432 N LYS A 29 0.853 -0.523 -13.655 1.00 0.00 N ATOM 433 CA LYS A 29 -0.253 -0.303 -14.603 1.00 0.00 C ATOM 434 C LYS A 29 -1.444 0.411 -13.945 1.00 0.00 C ATOM 435 O LYS A 29 -2.279 1.014 -14.618 1.00 0.00 O ATOM 436 CB LYS A 29 -0.703 -1.644 -15.184 1.00 0.00 C ATOM 437 CG LYS A 29 -1.681 -1.513 -16.338 1.00 0.00 C ATOM 438 CD LYS A 29 -2.272 -2.858 -16.722 1.00 0.00 C ATOM 439 CE LYS A 29 -3.296 -2.722 -17.838 1.00 0.00 C ATOM 440 NZ LYS A 29 -4.340 -1.714 -17.513 1.00 0.00 N ATOM 0 H LYS A 29 1.043 -1.504 -13.451 1.00 0.00 H new ATOM 0 HA LYS A 29 0.114 0.344 -15.400 1.00 0.00 H new ATOM 0 HB2 LYS A 29 0.174 -2.195 -15.524 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.165 -2.236 -14.394 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.482 -0.828 -16.061 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.173 -1.078 -17.199 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.474 -3.529 -17.040 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.742 -3.312 -15.850 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.791 -2.437 -18.761 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.768 -3.688 -18.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.250 -2.013 -17.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.432 -1.630 -16.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.069 -0.793 -17.912 1.00 0.00 H new ATOM 454 N GLY A 30 -1.501 0.333 -12.631 1.00 0.00 N ATOM 455 CA GLY A 30 -2.547 0.940 -11.869 1.00 0.00 C ATOM 456 C GLY A 30 -3.275 -0.115 -11.111 1.00 0.00 C ATOM 457 O GLY A 30 -4.504 -0.115 -11.030 1.00 0.00 O ATOM 0 H GLY A 30 -0.810 -0.161 -12.066 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.132 1.678 -11.182 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.234 1.470 -12.529 1.00 0.00 H new ATOM 461 N ARG A 31 -2.502 -1.052 -10.586 1.00 0.00 N ATOM 462 CA ARG A 31 -3.079 -2.045 -9.730 1.00 0.00 C ATOM 463 C ARG A 31 -3.315 -1.417 -8.375 1.00 0.00 C ATOM 464 O ARG A 31 -2.408 -1.362 -7.553 1.00 0.00 O ATOM 465 CB ARG A 31 -2.180 -3.273 -9.587 1.00 0.00 C ATOM 466 CG ARG A 31 -2.895 -4.570 -9.933 1.00 0.00 C ATOM 467 CD ARG A 31 -4.250 -4.631 -9.241 1.00 0.00 C ATOM 468 NE ARG A 31 -4.933 -5.906 -9.427 1.00 0.00 N ATOM 469 CZ ARG A 31 -6.251 -6.066 -9.298 1.00 0.00 C ATOM 470 NH1 ARG A 31 -7.040 -5.018 -9.083 1.00 0.00 N ATOM 471 NH2 ARG A 31 -6.786 -7.273 -9.404 1.00 0.00 N ATOM 0 H ARG A 31 -1.497 -1.136 -10.739 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.016 -2.387 -10.170 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.311 -3.159 -10.235 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.810 -3.329 -8.563 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.027 -4.643 -11.012 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.286 -5.421 -9.629 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.115 -4.451 -8.175 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.882 -3.829 -9.622 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.371 -6.722 -9.670 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.639 -4.083 -9.016 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.047 -5.149 -8.986 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.190 -8.081 -9.584 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.794 -7.395 -9.305 1.00 0.00 H new ATOM 485 N GLU A 32 -4.510 -0.902 -8.166 1.00 0.00 N ATOM 486 CA GLU A 32 -4.790 -0.139 -6.971 1.00 0.00 C ATOM 487 C GLU A 32 -5.304 -1.050 -5.866 1.00 0.00 C ATOM 488 O GLU A 32 -6.488 -1.386 -5.815 1.00 0.00 O ATOM 489 CB GLU A 32 -5.789 0.974 -7.280 1.00 0.00 C ATOM 490 CG GLU A 32 -5.543 1.637 -8.631 1.00 0.00 C ATOM 491 CD GLU A 32 -6.238 2.976 -8.760 1.00 0.00 C ATOM 492 OE1 GLU A 32 -7.433 2.996 -9.122 1.00 0.00 O ATOM 493 OE2 GLU A 32 -5.595 4.012 -8.499 1.00 0.00 O ATOM 0 H GLU A 32 -5.298 -0.998 -8.806 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.866 0.321 -6.620 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -6.799 0.564 -7.261 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.737 1.729 -6.496 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.471 1.773 -8.774 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.889 0.975 -9.425 1.00 0.00 H new ATOM 500 N LEU A 33 -4.391 -1.471 -5.003 1.00 0.00 N ATOM 501 CA LEU A 33 -4.714 -2.401 -3.926 1.00 0.00 C ATOM 502 C LEU A 33 -4.753 -1.707 -2.601 1.00 0.00 C ATOM 503 O LEU A 33 -4.914 -2.369 -1.573 1.00 0.00 O ATOM 504 CB LEU A 33 -3.690 -3.512 -3.818 1.00 0.00 C ATOM 505 CG LEU A 33 -3.463 -4.375 -5.068 1.00 0.00 C ATOM 506 CD1 LEU A 33 -4.742 -4.535 -5.876 1.00 0.00 C ATOM 507 CD2 LEU A 33 -2.353 -3.791 -5.921 1.00 0.00 C ATOM 0 H LEU A 33 -3.413 -1.182 -5.027 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.692 -2.814 -4.172 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.736 -3.067 -3.536 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.989 -4.170 -3.002 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.160 -5.369 -4.738 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.544 -5.151 -6.753 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.504 -5.014 -5.261 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.096 -3.555 -6.194 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.205 -4.415 -6.803 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.625 -2.782 -6.232 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.430 -3.756 -5.343 1.00 0.00 H new ATOM 519 N GLY A 34 -4.572 -0.391 -2.630 1.00 0.00 N ATOM 520 CA GLY A 34 -4.763 0.402 -1.416 1.00 0.00 C ATOM 521 C GLY A 34 -5.063 1.859 -1.705 1.00 0.00 C ATOM 522 O GLY A 34 -4.691 2.374 -2.748 1.00 0.00 O ATOM 0 H GLY A 34 -4.300 0.141 -3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.581 -0.024 -0.835 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.866 0.336 -0.800 1.00 0.00 H new ATOM 526 N MET A 35 -5.827 2.475 -0.814 1.00 0.00 N ATOM 527 CA MET A 35 -5.969 3.928 -0.742 1.00 0.00 C ATOM 528 C MET A 35 -6.254 4.263 0.685 1.00 0.00 C ATOM 529 O MET A 35 -7.329 3.950 1.192 1.00 0.00 O ATOM 530 CB MET A 35 -7.099 4.481 -1.604 1.00 0.00 C ATOM 531 CG MET A 35 -7.048 3.983 -3.020 1.00 0.00 C ATOM 532 SD MET A 35 -8.598 4.211 -3.916 1.00 0.00 S ATOM 533 CE MET A 35 -8.787 5.991 -3.808 1.00 0.00 C ATOM 0 H MET A 35 -6.373 1.977 -0.111 1.00 0.00 H new ATOM 0 HA MET A 35 -5.049 4.377 -1.118 1.00 0.00 H new ATOM 0 HB2 MET A 35 -8.056 4.205 -1.161 1.00 0.00 H new ATOM 0 HB3 MET A 35 -7.050 5.570 -1.605 1.00 0.00 H new ATOM 0 HG2 MET A 35 -6.250 4.502 -3.551 1.00 0.00 H new ATOM 0 HG3 MET A 35 -6.792 2.924 -3.016 1.00 0.00 H new ATOM 0 HE1 MET A 35 -9.643 6.303 -4.406 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.946 6.278 -2.768 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.886 6.476 -4.184 1.00 0.00 H new ATOM 543 N VAL A 36 -5.281 4.841 1.345 1.00 0.00 N ATOM 544 CA VAL A 36 -5.402 5.019 2.781 1.00 0.00 C ATOM 545 C VAL A 36 -6.601 5.883 3.138 1.00 0.00 C ATOM 546 O VAL A 36 -6.745 6.995 2.648 1.00 0.00 O ATOM 547 CB VAL A 36 -4.135 5.621 3.397 1.00 0.00 C ATOM 548 CG1 VAL A 36 -3.657 6.759 2.561 1.00 0.00 C ATOM 549 CG2 VAL A 36 -4.392 6.108 4.804 1.00 0.00 C ATOM 0 H VAL A 36 -4.417 5.190 0.931 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.547 4.023 3.199 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.374 4.842 3.433 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.756 7.183 3.004 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.434 6.403 1.555 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.431 7.524 2.511 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.475 6.530 5.216 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -5.169 6.873 4.788 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -4.718 5.273 5.424 1.00 0.00 H new ATOM 559 N ALA A 37 -7.470 5.347 3.964 1.00 0.00 N ATOM 560 CA ALA A 37 -8.525 6.155 4.524 1.00 0.00 C ATOM 561 C ALA A 37 -8.206 6.395 5.982 1.00 0.00 C ATOM 562 O ALA A 37 -7.887 5.449 6.693 1.00 0.00 O ATOM 563 CB ALA A 37 -9.879 5.488 4.357 1.00 0.00 C ATOM 0 H ALA A 37 -7.468 4.370 4.259 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.583 7.107 3.996 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -10.653 6.122 4.789 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.083 5.339 3.297 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -9.875 4.524 4.865 1.00 0.00 H new ATOM 569 N ASP A 38 -8.258 7.657 6.404 1.00 0.00 N ATOM 570 CA ASP A 38 -7.870 8.034 7.766 1.00 0.00 C ATOM 571 C ASP A 38 -6.345 7.971 7.897 1.00 0.00 C ATOM 572 O ASP A 38 -5.625 8.190 6.921 1.00 0.00 O ATOM 573 CB ASP A 38 -8.564 7.130 8.807 1.00 0.00 C ATOM 574 CG ASP A 38 -8.814 7.814 10.137 1.00 0.00 C ATOM 575 OD1 ASP A 38 -7.850 8.293 10.759 1.00 0.00 O ATOM 576 OD2 ASP A 38 -9.984 7.877 10.569 1.00 0.00 O ATOM 0 H ASP A 38 -8.565 8.438 5.824 1.00 0.00 H new ATOM 0 HA ASP A 38 -8.195 9.056 7.962 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.515 6.787 8.400 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -7.950 6.245 8.973 1.00 0.00 H new ATOM 581 N GLU A 39 -5.858 7.685 9.090 1.00 0.00 N ATOM 582 CA GLU A 39 -4.424 7.781 9.348 1.00 0.00 C ATOM 583 C GLU A 39 -3.638 6.530 8.940 1.00 0.00 C ATOM 584 O GLU A 39 -3.342 5.676 9.771 1.00 0.00 O ATOM 585 CB GLU A 39 -4.174 8.070 10.825 1.00 0.00 C ATOM 586 CG GLU A 39 -4.943 9.267 11.352 1.00 0.00 C ATOM 587 CD GLU A 39 -4.561 9.612 12.773 1.00 0.00 C ATOM 588 OE1 GLU A 39 -5.087 8.977 13.712 1.00 0.00 O ATOM 589 OE2 GLU A 39 -3.723 10.522 12.955 1.00 0.00 O ATOM 0 H GLU A 39 -6.420 7.388 9.888 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.063 8.600 8.727 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.444 7.190 11.409 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.108 8.239 10.978 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -4.758 10.127 10.709 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.012 9.059 11.306 1.00 0.00 H new ATOM 596 N GLY A 40 -3.314 6.430 7.658 1.00 0.00 N ATOM 597 CA GLY A 40 -2.322 5.463 7.202 1.00 0.00 C ATOM 598 C GLY A 40 -2.883 4.080 6.860 1.00 0.00 C ATOM 599 O GLY A 40 -2.216 3.297 6.185 1.00 0.00 O ATOM 0 H GLY A 40 -3.720 7.003 6.918 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.822 5.865 6.321 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.563 5.350 7.976 1.00 0.00 H new ATOM 603 N LEU A 41 -4.086 3.761 7.326 1.00 0.00 N ATOM 604 CA LEU A 41 -4.684 2.501 6.945 1.00 0.00 C ATOM 605 C LEU A 41 -5.448 2.574 5.610 1.00 0.00 C ATOM 606 O LEU A 41 -6.476 3.241 5.506 1.00 0.00 O ATOM 607 CB LEU A 41 -5.634 1.975 8.042 1.00 0.00 C ATOM 608 CG LEU A 41 -5.873 2.802 9.325 1.00 0.00 C ATOM 609 CD1 LEU A 41 -4.593 2.974 10.132 1.00 0.00 C ATOM 610 CD2 LEU A 41 -6.528 4.142 9.030 1.00 0.00 C ATOM 0 H LEU A 41 -4.647 4.342 7.949 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.850 1.811 6.817 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.606 1.812 7.577 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.261 0.999 8.352 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.572 2.233 9.938 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.803 3.561 11.026 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.211 1.995 10.422 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.848 3.489 9.526 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.676 4.688 9.962 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.886 4.723 8.368 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.492 3.978 8.549 1.00 0.00 H new ATOM 622 N ALA A 42 -4.941 1.878 4.589 1.00 0.00 N ATOM 623 CA ALA A 42 -5.692 1.686 3.349 1.00 0.00 C ATOM 624 C ALA A 42 -6.419 0.351 3.391 1.00 0.00 C ATOM 625 O ALA A 42 -5.800 -0.717 3.259 1.00 0.00 O ATOM 626 CB ALA A 42 -4.788 1.758 2.113 1.00 0.00 C ATOM 0 H ALA A 42 -4.019 1.441 4.597 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.416 2.497 3.269 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.387 1.610 1.215 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.306 2.735 2.071 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.027 0.980 2.173 1.00 0.00 H new ATOM 632 N TRP A 43 -7.722 0.404 3.632 1.00 0.00 N ATOM 633 CA TRP A 43 -8.522 -0.811 3.669 1.00 0.00 C ATOM 634 C TRP A 43 -8.910 -1.211 2.249 1.00 0.00 C ATOM 635 O TRP A 43 -9.955 -0.801 1.744 1.00 0.00 O ATOM 636 CB TRP A 43 -9.759 -0.611 4.490 1.00 0.00 C ATOM 637 CG TRP A 43 -9.462 -0.590 5.936 1.00 0.00 C ATOM 638 CD1 TRP A 43 -10.340 -0.369 6.948 1.00 0.00 C ATOM 639 CD2 TRP A 43 -8.193 -0.843 6.539 1.00 0.00 C ATOM 640 NE1 TRP A 43 -9.689 -0.471 8.141 1.00 0.00 N ATOM 641 CE2 TRP A 43 -8.379 -0.761 7.902 1.00 0.00 C ATOM 642 CE3 TRP A 43 -6.911 -1.131 6.060 1.00 0.00 C ATOM 643 CZ2 TRP A 43 -7.364 -0.959 8.780 1.00 0.00 C ATOM 644 CZ3 TRP A 43 -5.888 -1.320 6.952 1.00 0.00 C ATOM 645 CH2 TRP A 43 -6.122 -1.239 8.309 1.00 0.00 C ATOM 0 H TRP A 43 -8.242 1.265 3.803 1.00 0.00 H new ATOM 0 HA TRP A 43 -7.928 -1.602 4.126 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -10.237 0.326 4.204 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -10.469 -1.410 4.277 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -11.390 -0.147 6.827 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -10.112 -0.350 9.061 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -6.729 -1.204 4.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -7.542 -0.895 9.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.893 -1.534 6.591 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -5.310 -1.400 9.003 1.00 0.00 H new ATOM 656 N LEU A 44 -8.073 -2.000 1.630 1.00 0.00 N ATOM 657 CA LEU A 44 -8.084 -2.197 0.182 1.00 0.00 C ATOM 658 C LEU A 44 -7.825 -3.647 -0.099 1.00 0.00 C ATOM 659 O LEU A 44 -8.027 -4.455 0.774 1.00 0.00 O ATOM 660 CB LEU A 44 -7.125 -1.260 -0.521 1.00 0.00 C ATOM 661 CG LEU A 44 -7.753 -0.040 -1.251 1.00 0.00 C ATOM 662 CD1 LEU A 44 -7.488 -0.080 -2.752 1.00 0.00 C ATOM 663 CD2 LEU A 44 -9.232 0.069 -1.021 1.00 0.00 C ATOM 0 H LEU A 44 -7.351 -2.536 2.111 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.062 -1.941 -0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.413 -0.887 0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.557 -1.838 -1.250 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.269 0.837 -0.822 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -7.943 0.790 -3.225 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -6.413 -0.070 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.918 -0.989 -3.173 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.620 0.938 -1.553 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.725 -0.831 -1.388 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.427 0.180 0.046 1.00 0.00 H new ATOM 675 N SER A 45 -7.503 -3.996 -1.312 1.00 0.00 N ATOM 676 CA SER A 45 -7.534 -5.385 -1.626 1.00 0.00 C ATOM 677 C SER A 45 -6.149 -5.822 -2.126 1.00 0.00 C ATOM 678 O SER A 45 -5.734 -5.391 -3.184 1.00 0.00 O ATOM 679 CB SER A 45 -8.625 -5.701 -2.653 1.00 0.00 C ATOM 680 OG SER A 45 -8.640 -4.746 -3.701 1.00 0.00 O ATOM 0 H SER A 45 -7.228 -3.366 -2.066 1.00 0.00 H new ATOM 0 HA SER A 45 -7.779 -5.947 -0.725 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.460 -6.696 -3.067 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.597 -5.718 -2.160 1.00 0.00 H new ATOM 0 HG SER A 45 -7.721 -4.548 -3.976 1.00 0.00 H new ATOM 686 N GLY A 46 -5.457 -6.681 -1.366 1.00 0.00 N ATOM 687 CA GLY A 46 -4.018 -6.849 -1.533 1.00 0.00 C ATOM 688 C GLY A 46 -3.486 -7.301 -2.879 1.00 0.00 C ATOM 689 O GLY A 46 -4.224 -7.683 -3.783 1.00 0.00 O ATOM 0 H GLY A 46 -5.871 -7.263 -0.638 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.545 -5.897 -1.294 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.681 -7.568 -0.787 1.00 0.00 H new ATOM 693 N VAL A 47 -2.154 -7.278 -2.947 1.00 0.00 N ATOM 694 CA VAL A 47 -1.399 -7.537 -4.160 1.00 0.00 C ATOM 695 C VAL A 47 -0.445 -8.733 -3.960 1.00 0.00 C ATOM 696 O VAL A 47 -0.319 -9.258 -2.846 1.00 0.00 O ATOM 697 CB VAL A 47 -0.593 -6.266 -4.538 1.00 0.00 C ATOM 698 CG1 VAL A 47 0.541 -6.022 -3.553 1.00 0.00 C ATOM 699 CG2 VAL A 47 -0.069 -6.323 -5.964 1.00 0.00 C ATOM 0 H VAL A 47 -1.564 -7.074 -2.140 1.00 0.00 H new ATOM 0 HA VAL A 47 -2.089 -7.785 -4.966 1.00 0.00 H new ATOM 0 HB VAL A 47 -1.283 -5.424 -4.481 1.00 0.00 H new ATOM 0 HG11 VAL A 47 1.088 -5.125 -3.843 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.131 -5.889 -2.552 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.217 -6.877 -3.558 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.488 -5.412 -6.183 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.587 -7.186 -6.076 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.906 -6.411 -6.656 1.00 0.00 H new ATOM 709 N THR A 48 0.194 -9.164 -5.043 1.00 0.00 N ATOM 710 CA THR A 48 1.216 -10.206 -5.008 1.00 0.00 C ATOM 711 C THR A 48 2.498 -9.671 -4.347 1.00 0.00 C ATOM 712 O THR A 48 2.789 -8.480 -4.440 1.00 0.00 O ATOM 713 CB THR A 48 1.512 -10.660 -6.456 1.00 0.00 C ATOM 714 OG1 THR A 48 0.272 -10.824 -7.155 1.00 0.00 O ATOM 715 CG2 THR A 48 2.276 -11.973 -6.508 1.00 0.00 C ATOM 0 H THR A 48 0.016 -8.797 -5.978 1.00 0.00 H new ATOM 0 HA THR A 48 0.858 -11.053 -4.423 1.00 0.00 H new ATOM 0 HB THR A 48 2.133 -9.893 -6.920 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.451 -11.110 -8.075 1.00 0.00 H new ATOM 0 HG21 THR A 48 2.458 -12.247 -7.547 1.00 0.00 H new ATOM 0 HG22 THR A 48 3.228 -11.861 -5.990 1.00 0.00 H new ATOM 0 HG23 THR A 48 1.690 -12.754 -6.024 1.00 0.00 H new ATOM 723 N PRO A 49 3.269 -10.525 -3.644 1.00 0.00 N ATOM 724 CA PRO A 49 4.504 -10.107 -2.987 1.00 0.00 C ATOM 725 C PRO A 49 5.659 -9.965 -3.970 1.00 0.00 C ATOM 726 O PRO A 49 5.610 -10.495 -5.083 1.00 0.00 O ATOM 727 CB PRO A 49 4.804 -11.238 -1.992 1.00 0.00 C ATOM 728 CG PRO A 49 3.693 -12.227 -2.126 1.00 0.00 C ATOM 729 CD PRO A 49 3.015 -11.949 -3.437 1.00 0.00 C ATOM 0 HA PRO A 49 4.391 -9.130 -2.517 1.00 0.00 H new ATOM 0 HB2 PRO A 49 5.765 -11.703 -2.211 1.00 0.00 H new ATOM 0 HB3 PRO A 49 4.861 -10.854 -0.974 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.078 -13.246 -2.099 1.00 0.00 H new ATOM 0 HG3 PRO A 49 2.989 -12.131 -1.299 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.431 -12.554 -4.243 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.948 -12.166 -3.393 1.00 0.00 H new ATOM 737 N GLY A 50 6.698 -9.249 -3.561 1.00 0.00 N ATOM 738 CA GLY A 50 7.865 -9.139 -4.410 1.00 0.00 C ATOM 739 C GLY A 50 7.682 -8.110 -5.503 1.00 0.00 C ATOM 740 O GLY A 50 8.177 -8.286 -6.617 1.00 0.00 O ATOM 0 H GLY A 50 6.754 -8.751 -2.673 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.730 -8.872 -3.803 1.00 0.00 H new ATOM 0 HA3 GLY A 50 8.078 -10.109 -4.859 1.00 0.00 H new ATOM 744 N GLU A 51 6.973 -7.031 -5.195 1.00 0.00 N ATOM 745 CA GLU A 51 6.682 -6.044 -6.230 1.00 0.00 C ATOM 746 C GLU A 51 6.976 -4.647 -5.767 1.00 0.00 C ATOM 747 O GLU A 51 7.604 -4.434 -4.729 1.00 0.00 O ATOM 748 CB GLU A 51 5.221 -6.090 -6.649 1.00 0.00 C ATOM 749 CG GLU A 51 4.790 -7.440 -7.161 1.00 0.00 C ATOM 750 CD GLU A 51 3.551 -7.395 -8.038 1.00 0.00 C ATOM 751 OE1 GLU A 51 2.441 -7.200 -7.509 1.00 0.00 O ATOM 752 OE2 GLU A 51 3.683 -7.563 -9.271 1.00 0.00 O ATOM 0 H GLU A 51 6.599 -6.819 -4.270 1.00 0.00 H new ATOM 0 HA GLU A 51 7.324 -6.299 -7.073 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.597 -5.816 -5.798 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.049 -5.343 -7.424 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.609 -7.882 -7.728 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.599 -8.096 -6.312 1.00 0.00 H new ATOM 759 N THR A 52 6.516 -3.687 -6.549 1.00 0.00 N ATOM 760 CA THR A 52 6.616 -2.316 -6.154 1.00 0.00 C ATOM 761 C THR A 52 5.355 -1.531 -6.512 1.00 0.00 C ATOM 762 O THR A 52 5.142 -1.141 -7.659 1.00 0.00 O ATOM 763 CB THR A 52 7.859 -1.635 -6.762 1.00 0.00 C ATOM 764 OG1 THR A 52 9.036 -2.392 -6.436 1.00 0.00 O ATOM 765 CG2 THR A 52 8.012 -0.208 -6.247 1.00 0.00 C ATOM 0 H THR A 52 6.074 -3.842 -7.455 1.00 0.00 H new ATOM 0 HA THR A 52 6.723 -2.312 -5.069 1.00 0.00 H new ATOM 0 HB THR A 52 7.731 -1.598 -7.844 1.00 0.00 H new ATOM 0 HG1 THR A 52 9.823 -1.957 -6.825 1.00 0.00 H new ATOM 0 HG21 THR A 52 8.897 0.247 -6.693 1.00 0.00 H new ATOM 0 HG22 THR A 52 7.130 0.373 -6.517 1.00 0.00 H new ATOM 0 HG23 THR A 52 8.119 -0.222 -5.162 1.00 0.00 H new ATOM 773 N LEU A 53 4.509 -1.362 -5.511 1.00 0.00 N ATOM 774 CA LEU A 53 3.381 -0.446 -5.566 1.00 0.00 C ATOM 775 C LEU A 53 3.843 0.968 -5.850 1.00 0.00 C ATOM 776 O LEU A 53 4.971 1.330 -5.533 1.00 0.00 O ATOM 777 CB LEU A 53 2.683 -0.429 -4.210 1.00 0.00 C ATOM 778 CG LEU A 53 1.754 -1.590 -3.941 1.00 0.00 C ATOM 779 CD1 LEU A 53 1.379 -1.669 -2.472 1.00 0.00 C ATOM 780 CD2 LEU A 53 0.518 -1.418 -4.787 1.00 0.00 C ATOM 0 H LEU A 53 4.586 -1.863 -4.626 1.00 0.00 H new ATOM 0 HA LEU A 53 2.713 -0.784 -6.358 1.00 0.00 H new ATOM 0 HB2 LEU A 53 3.444 -0.407 -3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.113 0.496 -4.126 1.00 0.00 H new ATOM 0 HG LEU A 53 2.261 -2.521 -4.197 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.710 -2.515 -2.312 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.280 -1.801 -1.873 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.877 -0.748 -2.175 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -0.165 -2.248 -4.606 1.00 0.00 H new ATOM 0 HD22 LEU A 53 0.027 -0.480 -4.527 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.798 -1.401 -5.840 1.00 0.00 H new ATOM 792 N SER A 54 2.959 1.765 -6.406 1.00 0.00 N ATOM 793 CA SER A 54 3.211 3.180 -6.541 1.00 0.00 C ATOM 794 C SER A 54 2.122 3.954 -5.832 1.00 0.00 C ATOM 795 O SER A 54 0.949 3.815 -6.151 1.00 0.00 O ATOM 796 CB SER A 54 3.318 3.569 -8.014 1.00 0.00 C ATOM 797 OG SER A 54 4.370 2.858 -8.640 1.00 0.00 O ATOM 0 H SER A 54 2.058 1.456 -6.772 1.00 0.00 H new ATOM 0 HA SER A 54 4.165 3.427 -6.076 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.377 3.358 -8.521 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.494 4.641 -8.101 1.00 0.00 H new ATOM 0 HG SER A 54 4.424 3.118 -9.583 1.00 0.00 H new ATOM 803 N VAL A 55 2.508 4.746 -4.847 1.00 0.00 N ATOM 804 CA VAL A 55 1.539 5.291 -3.923 1.00 0.00 C ATOM 805 C VAL A 55 1.336 6.800 -4.110 1.00 0.00 C ATOM 806 O VAL A 55 2.227 7.624 -3.838 1.00 0.00 O ATOM 807 CB VAL A 55 1.944 4.940 -2.483 1.00 0.00 C ATOM 808 CG1 VAL A 55 0.920 5.438 -1.478 1.00 0.00 C ATOM 809 CG2 VAL A 55 2.161 3.440 -2.353 1.00 0.00 C ATOM 0 H VAL A 55 3.474 5.021 -4.670 1.00 0.00 H new ATOM 0 HA VAL A 55 0.572 4.835 -4.135 1.00 0.00 H new ATOM 0 HB VAL A 55 2.882 5.447 -2.259 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.240 5.172 -0.471 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.831 6.522 -1.556 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.046 4.979 -1.685 1.00 0.00 H new ATOM 0 HG21 VAL A 55 2.448 3.201 -1.329 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.239 2.916 -2.603 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.952 3.127 -3.034 1.00 0.00 H new ATOM 819 N ASN A 56 0.146 7.148 -4.606 1.00 0.00 N ATOM 820 CA ASN A 56 -0.185 8.520 -4.952 1.00 0.00 C ATOM 821 C ASN A 56 -0.946 9.196 -3.847 1.00 0.00 C ATOM 822 O ASN A 56 -1.703 8.573 -3.128 1.00 0.00 O ATOM 823 CB ASN A 56 -0.966 8.584 -6.275 1.00 0.00 C ATOM 824 CG ASN A 56 -1.976 9.703 -6.328 1.00 0.00 C ATOM 825 OD1 ASN A 56 -1.659 10.831 -6.709 1.00 0.00 O ATOM 826 ND2 ASN A 56 -3.206 9.388 -5.959 1.00 0.00 N ATOM 0 H ASN A 56 -0.609 6.484 -4.776 1.00 0.00 H new ATOM 0 HA ASN A 56 0.753 9.059 -5.087 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.261 8.703 -7.098 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -1.479 7.635 -6.430 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -3.942 10.094 -5.982 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.419 8.439 -5.651 1.00 0.00 H new ATOM 833 N TRP A 57 -0.759 10.485 -3.743 1.00 0.00 N ATOM 834 CA TRP A 57 -1.207 11.203 -2.594 1.00 0.00 C ATOM 835 C TRP A 57 -1.353 12.685 -2.931 1.00 0.00 C ATOM 836 O TRP A 57 -0.788 13.145 -3.910 1.00 0.00 O ATOM 837 CB TRP A 57 -0.218 10.848 -1.461 1.00 0.00 C ATOM 838 CG TRP A 57 0.137 11.897 -0.465 1.00 0.00 C ATOM 839 CD1 TRP A 57 -0.565 12.998 -0.101 1.00 0.00 C ATOM 840 CD2 TRP A 57 1.305 11.892 0.333 1.00 0.00 C ATOM 841 NE1 TRP A 57 0.143 13.735 0.789 1.00 0.00 N ATOM 842 CE2 TRP A 57 1.286 13.065 1.084 1.00 0.00 C ATOM 843 CE3 TRP A 57 2.388 11.024 0.469 1.00 0.00 C ATOM 844 CZ2 TRP A 57 2.287 13.398 1.939 1.00 0.00 C ATOM 845 CZ3 TRP A 57 3.392 11.364 1.348 1.00 0.00 C ATOM 846 CH2 TRP A 57 3.337 12.548 2.072 1.00 0.00 C ATOM 0 H TRP A 57 -0.295 11.057 -4.449 1.00 0.00 H new ATOM 0 HA TRP A 57 -2.205 10.927 -2.254 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -0.632 10.001 -0.915 1.00 0.00 H new ATOM 0 HB3 TRP A 57 0.707 10.507 -1.925 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -1.549 13.252 -0.468 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -0.135 14.639 1.172 1.00 0.00 H new ATOM 0 HE3 TRP A 57 2.438 10.108 -0.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 2.249 14.319 2.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 4.234 10.700 1.476 1.00 0.00 H new ATOM 0 HH2 TRP A 57 4.140 12.796 2.750 1.00 0.00 H new ATOM 857 N ASP A 58 -2.218 13.368 -2.173 1.00 0.00 N ATOM 858 CA ASP A 58 -2.431 14.825 -2.247 1.00 0.00 C ATOM 859 C ASP A 58 -1.286 15.591 -2.903 1.00 0.00 C ATOM 860 O ASP A 58 -1.516 16.299 -3.883 1.00 0.00 O ATOM 861 CB ASP A 58 -2.654 15.387 -0.845 1.00 0.00 C ATOM 862 CG ASP A 58 -3.977 16.106 -0.708 1.00 0.00 C ATOM 863 OD1 ASP A 58 -5.004 15.430 -0.475 1.00 0.00 O ATOM 864 OD2 ASP A 58 -3.993 17.349 -0.814 1.00 0.00 O ATOM 0 H ASP A 58 -2.806 12.915 -1.473 1.00 0.00 H new ATOM 0 HA ASP A 58 -3.309 14.963 -2.878 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -2.611 14.573 -0.121 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -1.844 16.075 -0.601 1.00 0.00 H new ATOM 869 N GLY A 59 -0.053 15.477 -2.381 1.00 0.00 N ATOM 870 CA GLY A 59 1.025 16.192 -3.053 1.00 0.00 C ATOM 871 C GLY A 59 1.296 15.691 -4.476 1.00 0.00 C ATOM 872 O GLY A 59 1.448 16.487 -5.405 1.00 0.00 O ATOM 0 H GLY A 59 0.205 14.936 -1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 59 0.779 17.253 -3.091 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.937 16.097 -2.463 1.00 0.00 H new ATOM 876 N LYS A 60 1.329 14.368 -4.634 1.00 0.00 N ATOM 877 CA LYS A 60 1.830 13.713 -5.842 1.00 0.00 C ATOM 878 C LYS A 60 1.849 12.206 -5.612 1.00 0.00 C ATOM 879 O LYS A 60 1.465 11.755 -4.544 1.00 0.00 O ATOM 880 CB LYS A 60 3.254 14.157 -6.053 1.00 0.00 C ATOM 881 CG LYS A 60 4.050 13.949 -4.784 1.00 0.00 C ATOM 882 CD LYS A 60 4.719 15.248 -4.346 1.00 0.00 C ATOM 883 CE LYS A 60 5.595 15.054 -3.122 1.00 0.00 C ATOM 884 NZ LYS A 60 6.121 16.345 -2.607 1.00 0.00 N ATOM 0 H LYS A 60 1.006 13.715 -3.920 1.00 0.00 H new ATOM 0 HA LYS A 60 1.202 13.964 -6.697 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.703 13.593 -6.871 1.00 0.00 H new ATOM 0 HB3 LYS A 60 3.278 15.208 -6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 60 3.393 13.588 -3.992 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.807 13.181 -4.946 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.323 15.639 -5.165 1.00 0.00 H new ATOM 0 HD3 LYS A 60 3.954 15.994 -4.130 1.00 0.00 H new ATOM 0 HE2 LYS A 60 5.021 14.558 -2.340 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.428 14.396 -3.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 6.714 16.169 -1.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 6.690 16.807 -3.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 5.327 16.963 -2.344 1.00 0.00 H new ATOM 898 N ILE A 61 2.346 11.434 -6.570 1.00 0.00 N ATOM 899 CA ILE A 61 2.591 10.041 -6.275 1.00 0.00 C ATOM 900 C ILE A 61 4.008 9.958 -5.697 1.00 0.00 C ATOM 901 O ILE A 61 5.018 10.004 -6.398 1.00 0.00 O ATOM 902 CB ILE A 61 2.333 9.123 -7.522 1.00 0.00 C ATOM 903 CG1 ILE A 61 2.064 7.650 -7.125 1.00 0.00 C ATOM 904 CG2 ILE A 61 3.476 9.192 -8.522 1.00 0.00 C ATOM 905 CD1 ILE A 61 2.008 6.712 -8.313 1.00 0.00 C ATOM 0 H ILE A 61 2.577 11.737 -7.516 1.00 0.00 H new ATOM 0 HA ILE A 61 1.889 9.654 -5.536 1.00 0.00 H new ATOM 0 HB ILE A 61 1.433 9.512 -7.998 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.846 7.316 -6.443 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.121 7.594 -6.581 1.00 0.00 H new ATOM 0 HG21 ILE A 61 3.258 8.542 -9.370 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.592 10.218 -8.872 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.399 8.865 -8.043 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.817 5.697 -7.966 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.208 7.023 -8.985 1.00 0.00 H new ATOM 0 HD13 ILE A 61 2.959 6.741 -8.844 1.00 0.00 H new ATOM 917 N GLN A 62 4.068 9.937 -4.377 1.00 0.00 N ATOM 918 CA GLN A 62 5.305 10.340 -3.721 1.00 0.00 C ATOM 919 C GLN A 62 6.098 9.169 -3.200 1.00 0.00 C ATOM 920 O GLN A 62 7.299 9.053 -3.446 1.00 0.00 O ATOM 921 CB GLN A 62 5.027 11.345 -2.608 1.00 0.00 C ATOM 922 CG GLN A 62 3.577 11.736 -2.438 1.00 0.00 C ATOM 923 CD GLN A 62 3.449 13.031 -1.662 1.00 0.00 C ATOM 924 OE1 GLN A 62 2.359 13.751 -1.864 1.00 0.00 O flip ATOM 925 NE2 GLN A 62 4.321 13.375 -0.869 1.00 0.00 N flip ATOM 0 H GLN A 62 3.309 9.657 -3.756 1.00 0.00 H new ATOM 0 HA GLN A 62 5.920 10.820 -4.482 1.00 0.00 H new ATOM 0 HB2 GLN A 62 5.387 10.929 -1.667 1.00 0.00 H new ATOM 0 HB3 GLN A 62 5.609 12.246 -2.801 1.00 0.00 H new ATOM 0 HG2 GLN A 62 3.110 11.847 -3.417 1.00 0.00 H new ATOM 0 HG3 GLN A 62 3.042 10.942 -1.917 1.00 0.00 H new ATOM 0 HE21 GLN A 62 5.149 12.794 -0.738 1.00 0.00 H new ATOM 0 HE22 GLN A 62 4.217 14.241 -0.341 1.00 0.00 H new ATOM 934 N CYS A 63 5.433 8.316 -2.480 1.00 0.00 N ATOM 935 CA CYS A 63 6.096 7.129 -2.006 1.00 0.00 C ATOM 936 C CYS A 63 5.620 5.961 -2.835 1.00 0.00 C ATOM 937 O CYS A 63 4.572 6.039 -3.474 1.00 0.00 O ATOM 938 CB CYS A 63 5.804 6.904 -0.526 1.00 0.00 C ATOM 939 SG CYS A 63 4.066 6.520 -0.173 1.00 0.00 S ATOM 0 H CYS A 63 4.454 8.411 -2.210 1.00 0.00 H new ATOM 0 HA CYS A 63 7.176 7.237 -2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.428 6.088 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.090 7.796 0.031 1.00 0.00 H new ATOM 944 N GLN A 64 6.395 4.907 -2.872 1.00 0.00 N ATOM 945 CA GLN A 64 5.985 3.723 -3.586 1.00 0.00 C ATOM 946 C GLN A 64 6.224 2.542 -2.719 1.00 0.00 C ATOM 947 O GLN A 64 7.247 2.469 -2.032 1.00 0.00 O ATOM 948 CB GLN A 64 6.738 3.591 -4.887 1.00 0.00 C ATOM 949 CG GLN A 64 6.420 4.727 -5.805 1.00 0.00 C ATOM 950 CD GLN A 64 7.252 4.710 -7.077 1.00 0.00 C ATOM 951 OE1 GLN A 64 8.319 5.324 -7.146 1.00 0.00 O ATOM 952 NE2 GLN A 64 6.782 3.993 -8.086 1.00 0.00 N ATOM 0 H GLN A 64 7.307 4.843 -2.420 1.00 0.00 H new ATOM 0 HA GLN A 64 4.925 3.793 -3.830 1.00 0.00 H new ATOM 0 HB2 GLN A 64 7.810 3.566 -4.691 1.00 0.00 H new ATOM 0 HB3 GLN A 64 6.480 2.647 -5.367 1.00 0.00 H new ATOM 0 HG2 GLN A 64 5.363 4.690 -6.068 1.00 0.00 H new ATOM 0 HG3 GLN A 64 6.586 5.668 -5.281 1.00 0.00 H new ATOM 0 HE21 GLN A 64 5.895 3.499 -7.991 1.00 0.00 H new ATOM 0 HE22 GLN A 64 7.307 3.935 -8.959 1.00 0.00 H new ATOM 961 N VAL A 65 5.303 1.618 -2.716 1.00 0.00 N ATOM 962 CA VAL A 65 5.454 0.625 -1.717 1.00 0.00 C ATOM 963 C VAL A 65 6.251 -0.554 -2.206 1.00 0.00 C ATOM 964 O VAL A 65 5.996 -1.089 -3.275 1.00 0.00 O ATOM 965 CB VAL A 65 4.121 0.164 -1.092 1.00 0.00 C ATOM 966 CG1 VAL A 65 4.217 -1.253 -0.538 1.00 0.00 C ATOM 967 CG2 VAL A 65 3.746 1.104 0.013 1.00 0.00 C ATOM 0 H VAL A 65 4.503 1.538 -3.344 1.00 0.00 H new ATOM 0 HA VAL A 65 6.016 1.111 -0.920 1.00 0.00 H new ATOM 0 HB VAL A 65 3.361 0.168 -1.873 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.258 -1.541 -0.107 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.474 -1.942 -1.343 1.00 0.00 H new ATOM 0 HG13 VAL A 65 4.987 -1.291 0.232 1.00 0.00 H new ATOM 0 HG21 VAL A 65 2.804 0.784 0.459 1.00 0.00 H new ATOM 0 HG22 VAL A 65 4.527 1.102 0.773 1.00 0.00 H new ATOM 0 HG23 VAL A 65 3.633 2.111 -0.389 1.00 0.00 H new ATOM 977 N ASN A 66 7.235 -0.949 -1.432 1.00 0.00 N ATOM 978 CA ASN A 66 7.993 -2.115 -1.822 1.00 0.00 C ATOM 979 C ASN A 66 7.410 -3.357 -1.171 1.00 0.00 C ATOM 980 O ASN A 66 7.395 -3.482 0.051 1.00 0.00 O ATOM 981 CB ASN A 66 9.481 -1.965 -1.474 1.00 0.00 C ATOM 982 CG ASN A 66 10.225 -0.987 -2.376 1.00 0.00 C ATOM 983 OD1 ASN A 66 9.528 0.011 -2.902 1.00 0.00 O flip ATOM 984 ND2 ASN A 66 11.428 -1.121 -2.587 1.00 0.00 N flip ATOM 0 H ASN A 66 7.522 -0.501 -0.562 1.00 0.00 H new ATOM 0 HA ASN A 66 7.922 -2.217 -2.905 1.00 0.00 H new ATOM 0 HB2 ASN A 66 9.572 -1.633 -0.440 1.00 0.00 H new ATOM 0 HB3 ASN A 66 9.960 -2.942 -1.538 1.00 0.00 H new ATOM 0 HD21 ASN A 66 11.936 -1.900 -2.167 1.00 0.00 H new ATOM 0 HD22 ASN A 66 11.919 -0.453 -3.182 1.00 0.00 H new ATOM 991 N VAL A 67 6.911 -4.258 -2.000 1.00 0.00 N ATOM 992 CA VAL A 67 6.274 -5.465 -1.505 1.00 0.00 C ATOM 993 C VAL A 67 7.276 -6.606 -1.430 1.00 0.00 C ATOM 994 O VAL A 67 7.825 -7.010 -2.444 1.00 0.00 O ATOM 995 CB VAL A 67 5.082 -5.883 -2.392 1.00 0.00 C ATOM 996 CG1 VAL A 67 4.274 -6.978 -1.711 1.00 0.00 C ATOM 997 CG2 VAL A 67 4.199 -4.684 -2.713 1.00 0.00 C ATOM 0 H VAL A 67 6.935 -4.176 -3.016 1.00 0.00 H new ATOM 0 HA VAL A 67 5.898 -5.246 -0.505 1.00 0.00 H new ATOM 0 HB VAL A 67 5.474 -6.275 -3.331 1.00 0.00 H new ATOM 0 HG11 VAL A 67 3.437 -7.262 -2.348 1.00 0.00 H new ATOM 0 HG12 VAL A 67 4.910 -7.846 -1.539 1.00 0.00 H new ATOM 0 HG13 VAL A 67 3.895 -6.611 -0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 67 3.366 -5.003 -3.339 1.00 0.00 H new ATOM 0 HG22 VAL A 67 3.814 -4.257 -1.787 1.00 0.00 H new ATOM 0 HG23 VAL A 67 4.784 -3.933 -3.243 1.00 0.00 H new ATOM 1007 N PRO A 68 7.555 -7.109 -0.219 1.00 0.00 N ATOM 1008 CA PRO A 68 8.413 -8.269 -0.019 1.00 0.00 C ATOM 1009 C PRO A 68 7.612 -9.568 0.015 1.00 0.00 C ATOM 1010 O PRO A 68 6.383 -9.542 0.099 1.00 0.00 O ATOM 1011 CB PRO A 68 9.027 -7.981 1.347 1.00 0.00 C ATOM 1012 CG PRO A 68 7.968 -7.231 2.094 1.00 0.00 C ATOM 1013 CD PRO A 68 7.075 -6.572 1.066 1.00 0.00 C ATOM 0 HA PRO A 68 9.141 -8.406 -0.818 1.00 0.00 H new ATOM 0 HB2 PRO A 68 9.296 -8.903 1.862 1.00 0.00 H new ATOM 0 HB3 PRO A 68 9.938 -7.391 1.254 1.00 0.00 H new ATOM 0 HG2 PRO A 68 7.392 -7.907 2.727 1.00 0.00 H new ATOM 0 HG3 PRO A 68 8.416 -6.484 2.750 1.00 0.00 H new ATOM 0 HD2 PRO A 68 6.026 -6.816 1.234 1.00 0.00 H new ATOM 0 HD3 PRO A 68 7.160 -5.486 1.101 1.00 0.00 H new ATOM 1021 N GLU A 69 8.302 -10.702 -0.029 1.00 0.00 N ATOM 1022 CA GLU A 69 7.632 -12.001 0.000 1.00 0.00 C ATOM 1023 C GLU A 69 7.467 -12.493 1.435 1.00 0.00 C ATOM 1024 O GLU A 69 7.183 -13.665 1.678 1.00 0.00 O ATOM 1025 CB GLU A 69 8.417 -13.025 -0.824 1.00 0.00 C ATOM 1026 CG GLU A 69 8.506 -12.670 -2.298 1.00 0.00 C ATOM 1027 CD GLU A 69 9.302 -13.682 -3.092 1.00 0.00 C ATOM 1028 OE1 GLU A 69 10.540 -13.543 -3.168 1.00 0.00 O ATOM 1029 OE2 GLU A 69 8.694 -14.619 -3.656 1.00 0.00 O ATOM 0 H GLU A 69 9.319 -10.751 -0.085 1.00 0.00 H new ATOM 0 HA GLU A 69 6.641 -11.883 -0.439 1.00 0.00 H new ATOM 0 HB2 GLU A 69 9.424 -13.113 -0.417 1.00 0.00 H new ATOM 0 HB3 GLU A 69 7.945 -14.002 -0.721 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.500 -12.598 -2.712 1.00 0.00 H new ATOM 0 HG3 GLU A 69 8.965 -11.687 -2.404 1.00 0.00 H new ATOM 1036 N THR A 70 7.647 -11.585 2.379 1.00 0.00 N ATOM 1037 CA THR A 70 7.500 -11.921 3.785 1.00 0.00 C ATOM 1038 C THR A 70 6.203 -11.323 4.336 1.00 0.00 C ATOM 1039 O THR A 70 5.883 -11.454 5.520 1.00 0.00 O ATOM 1040 CB THR A 70 8.706 -11.387 4.584 1.00 0.00 C ATOM 1041 OG1 THR A 70 9.906 -11.560 3.810 1.00 0.00 O ATOM 1042 CG2 THR A 70 8.854 -12.113 5.916 1.00 0.00 C ATOM 0 H THR A 70 7.894 -10.612 2.198 1.00 0.00 H new ATOM 0 HA THR A 70 7.460 -13.006 3.885 1.00 0.00 H new ATOM 0 HB THR A 70 8.539 -10.330 4.788 1.00 0.00 H new ATOM 0 HG1 THR A 70 10.673 -11.220 4.316 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.713 -11.713 6.455 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.953 -11.968 6.511 1.00 0.00 H new ATOM 0 HG23 THR A 70 9.002 -13.178 5.736 1.00 0.00 H new ATOM 1050 N ALA A 71 5.450 -10.679 3.451 1.00 0.00 N ATOM 1051 CA ALA A 71 4.238 -9.984 3.862 1.00 0.00 C ATOM 1052 C ALA A 71 3.015 -10.892 3.793 1.00 0.00 C ATOM 1053 O ALA A 71 3.088 -12.030 3.327 1.00 0.00 O ATOM 1054 CB ALA A 71 4.031 -8.745 3.000 1.00 0.00 C ATOM 0 H ALA A 71 5.656 -10.624 2.453 1.00 0.00 H new ATOM 0 HA ALA A 71 4.361 -9.682 4.902 1.00 0.00 H new ATOM 0 HB1 ALA A 71 3.122 -8.231 3.314 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.884 -8.076 3.114 1.00 0.00 H new ATOM 0 HB3 ALA A 71 3.938 -9.040 1.955 1.00 0.00 H new ATOM 1060 N ILE A 72 1.892 -10.363 4.253 1.00 0.00 N ATOM 1061 CA ILE A 72 0.662 -11.122 4.315 1.00 0.00 C ATOM 1062 C ILE A 72 -0.493 -10.246 3.822 1.00 0.00 C ATOM 1063 O ILE A 72 -0.310 -9.053 3.583 1.00 0.00 O ATOM 1064 CB ILE A 72 0.402 -11.619 5.765 1.00 0.00 C ATOM 1065 CG1 ILE A 72 -0.686 -12.698 5.804 1.00 0.00 C ATOM 1066 CG2 ILE A 72 0.021 -10.459 6.673 1.00 0.00 C ATOM 1067 CD1 ILE A 72 -0.319 -13.963 5.060 1.00 0.00 C ATOM 0 H ILE A 72 1.812 -9.404 4.590 1.00 0.00 H new ATOM 0 HA ILE A 72 0.743 -12.000 3.674 1.00 0.00 H new ATOM 0 HB ILE A 72 1.330 -12.061 6.128 1.00 0.00 H new ATOM 0 HG12 ILE A 72 -0.900 -12.948 6.843 1.00 0.00 H new ATOM 0 HG13 ILE A 72 -1.604 -12.291 5.379 1.00 0.00 H new ATOM 0 HG21 ILE A 72 -0.156 -10.830 7.682 1.00 0.00 H new ATOM 0 HG22 ILE A 72 0.831 -9.730 6.691 1.00 0.00 H new ATOM 0 HG23 ILE A 72 -0.885 -9.985 6.296 1.00 0.00 H new ATOM 0 HD11 ILE A 72 -1.138 -14.679 5.133 1.00 0.00 H new ATOM 0 HD12 ILE A 72 -0.134 -13.728 4.012 1.00 0.00 H new ATOM 0 HD13 ILE A 72 0.580 -14.395 5.499 1.00 0.00 H new ATOM 1079 N SER A 73 -1.660 -10.835 3.624 1.00 0.00 N ATOM 1080 CA SER A 73 -2.823 -10.071 3.208 1.00 0.00 C ATOM 1081 C SER A 73 -4.076 -10.678 3.830 1.00 0.00 C ATOM 1082 O SER A 73 -3.962 -11.648 4.582 1.00 0.00 O ATOM 1083 CB SER A 73 -2.917 -10.050 1.685 1.00 0.00 C ATOM 1084 OG SER A 73 -1.688 -9.643 1.101 1.00 0.00 O ATOM 0 H SER A 73 -1.827 -11.834 3.744 1.00 0.00 H new ATOM 0 HA SER A 73 -2.730 -9.041 3.552 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.185 -11.042 1.321 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.712 -9.371 1.376 1.00 0.00 H new ATOM 0 HG SER A 73 -1.775 -9.640 0.125 1.00 0.00 H new ATOM 1090 N ASP A 74 -5.256 -10.109 3.525 1.00 0.00 N ATOM 1091 CA ASP A 74 -6.524 -10.500 4.159 1.00 0.00 C ATOM 1092 C ASP A 74 -6.569 -10.026 5.611 1.00 0.00 C ATOM 1093 O ASP A 74 -7.587 -9.521 6.079 1.00 0.00 O ATOM 1094 CB ASP A 74 -6.769 -12.010 4.066 1.00 0.00 C ATOM 1095 CG ASP A 74 -8.170 -12.391 4.499 1.00 0.00 C ATOM 1096 OD1 ASP A 74 -9.124 -12.144 3.726 1.00 0.00 O ATOM 1097 OD2 ASP A 74 -8.329 -12.936 5.607 1.00 0.00 O ATOM 0 H ASP A 74 -5.355 -9.366 2.833 1.00 0.00 H new ATOM 0 HA ASP A 74 -7.329 -10.011 3.611 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -6.605 -12.340 3.040 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -6.043 -12.533 4.689 1.00 0.00 H new ATOM 1102 N GLN A 75 -5.451 -10.177 6.306 1.00 0.00 N ATOM 1103 CA GLN A 75 -5.299 -9.653 7.653 1.00 0.00 C ATOM 1104 C GLN A 75 -4.751 -8.230 7.597 1.00 0.00 C ATOM 1105 O GLN A 75 -4.780 -7.576 6.549 1.00 0.00 O ATOM 1106 CB GLN A 75 -4.326 -10.513 8.457 1.00 0.00 C ATOM 1107 CG GLN A 75 -4.603 -12.005 8.420 1.00 0.00 C ATOM 1108 CD GLN A 75 -3.603 -12.777 9.255 1.00 0.00 C ATOM 1109 OE1 GLN A 75 -2.461 -12.344 9.428 1.00 0.00 O ATOM 1110 NE2 GLN A 75 -4.011 -13.925 9.767 1.00 0.00 N ATOM 0 H GLN A 75 -4.628 -10.664 5.953 1.00 0.00 H new ATOM 0 HA GLN A 75 -6.278 -9.663 8.133 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.317 -10.337 8.084 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.345 -10.181 9.495 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.611 -12.198 8.787 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.566 -12.357 7.389 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -4.964 -14.248 9.600 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -3.373 -14.488 10.329 1.00 0.00 H new ATOM 1119 N GLN A 76 -4.251 -7.765 8.734 1.00 0.00 N ATOM 1120 CA GLN A 76 -3.581 -6.478 8.812 1.00 0.00 C ATOM 1121 C GLN A 76 -2.105 -6.649 8.463 1.00 0.00 C ATOM 1122 O GLN A 76 -1.451 -7.576 8.950 1.00 0.00 O ATOM 1123 CB GLN A 76 -3.735 -5.900 10.223 1.00 0.00 C ATOM 1124 CG GLN A 76 -2.906 -4.656 10.486 1.00 0.00 C ATOM 1125 CD GLN A 76 -3.050 -4.158 11.911 1.00 0.00 C ATOM 1126 OE1 GLN A 76 -3.907 -3.328 12.211 1.00 0.00 O ATOM 1127 NE2 GLN A 76 -2.216 -4.668 12.802 1.00 0.00 N ATOM 0 H GLN A 76 -4.299 -8.266 9.621 1.00 0.00 H new ATOM 0 HA GLN A 76 -4.033 -5.787 8.101 1.00 0.00 H new ATOM 0 HB2 GLN A 76 -4.786 -5.664 10.393 1.00 0.00 H new ATOM 0 HB3 GLN A 76 -3.459 -6.666 10.948 1.00 0.00 H new ATOM 0 HG2 GLN A 76 -1.857 -4.872 10.283 1.00 0.00 H new ATOM 0 HG3 GLN A 76 -3.208 -3.868 9.796 1.00 0.00 H new ATOM 0 HE21 GLN A 76 -1.519 -5.354 12.514 1.00 0.00 H new ATOM 0 HE22 GLN A 76 -2.270 -4.375 13.777 1.00 0.00 H new ATOM 1136 N LEU A 77 -1.588 -5.772 7.613 1.00 0.00 N ATOM 1137 CA LEU A 77 -0.210 -5.860 7.194 1.00 0.00 C ATOM 1138 C LEU A 77 0.275 -4.461 6.873 1.00 0.00 C ATOM 1139 O LEU A 77 -0.421 -3.698 6.201 1.00 0.00 O ATOM 1140 CB LEU A 77 -0.088 -6.791 5.976 1.00 0.00 C ATOM 1141 CG LEU A 77 1.338 -7.182 5.547 1.00 0.00 C ATOM 1142 CD1 LEU A 77 1.986 -6.090 4.713 1.00 0.00 C ATOM 1143 CD2 LEU A 77 2.199 -7.503 6.762 1.00 0.00 C ATOM 0 H LEU A 77 -2.108 -4.995 7.205 1.00 0.00 H new ATOM 0 HA LEU A 77 0.408 -6.281 7.987 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -0.642 -7.705 6.189 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -0.579 -6.311 5.130 1.00 0.00 H new ATOM 0 HG LEU A 77 1.261 -8.076 4.928 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.992 -6.399 4.427 1.00 0.00 H new ATOM 0 HD12 LEU A 77 1.391 -5.916 3.816 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.041 -5.171 5.296 1.00 0.00 H new ATOM 0 HD21 LEU A 77 3.202 -7.777 6.435 1.00 0.00 H new ATOM 0 HD22 LEU A 77 2.255 -6.628 7.410 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.757 -8.334 7.312 1.00 0.00 H new ATOM 1155 N LEU A 78 1.442 -4.108 7.373 1.00 0.00 N ATOM 1156 CA LEU A 78 1.921 -2.762 7.166 1.00 0.00 C ATOM 1157 C LEU A 78 2.833 -2.699 5.939 1.00 0.00 C ATOM 1158 O LEU A 78 3.704 -3.550 5.754 1.00 0.00 O ATOM 1159 CB LEU A 78 2.648 -2.221 8.413 1.00 0.00 C ATOM 1160 CG LEU A 78 3.973 -2.908 8.784 1.00 0.00 C ATOM 1161 CD1 LEU A 78 4.736 -2.066 9.790 1.00 0.00 C ATOM 1162 CD2 LEU A 78 3.730 -4.298 9.354 1.00 0.00 C ATOM 0 H LEU A 78 2.059 -4.717 7.910 1.00 0.00 H new ATOM 0 HA LEU A 78 1.054 -2.126 6.989 1.00 0.00 H new ATOM 0 HB2 LEU A 78 2.844 -1.160 8.260 1.00 0.00 H new ATOM 0 HB3 LEU A 78 1.972 -2.301 9.264 1.00 0.00 H new ATOM 0 HG LEU A 78 4.565 -3.009 7.874 1.00 0.00 H new ATOM 0 HD11 LEU A 78 5.672 -2.563 10.045 1.00 0.00 H new ATOM 0 HD12 LEU A 78 4.950 -1.088 9.358 1.00 0.00 H new ATOM 0 HD13 LEU A 78 4.135 -1.941 10.691 1.00 0.00 H new ATOM 0 HD21 LEU A 78 4.685 -4.759 9.607 1.00 0.00 H new ATOM 0 HD22 LEU A 78 3.115 -4.221 10.251 1.00 0.00 H new ATOM 0 HD23 LEU A 78 3.216 -4.910 8.613 1.00 0.00 H new ATOM 1174 N LEU A 79 2.623 -1.692 5.104 1.00 0.00 N ATOM 1175 CA LEU A 79 3.385 -1.556 3.871 1.00 0.00 C ATOM 1176 C LEU A 79 4.408 -0.425 3.973 1.00 0.00 C ATOM 1177 O LEU A 79 4.106 0.658 4.495 1.00 0.00 O ATOM 1178 CB LEU A 79 2.444 -1.300 2.691 1.00 0.00 C ATOM 1179 CG LEU A 79 1.513 -2.457 2.328 1.00 0.00 C ATOM 1180 CD1 LEU A 79 0.577 -2.047 1.202 1.00 0.00 C ATOM 1181 CD2 LEU A 79 2.319 -3.684 1.926 1.00 0.00 C ATOM 0 H LEU A 79 1.932 -0.958 5.257 1.00 0.00 H new ATOM 0 HA LEU A 79 3.923 -2.490 3.707 1.00 0.00 H new ATOM 0 HB2 LEU A 79 1.836 -0.424 2.917 1.00 0.00 H new ATOM 0 HB3 LEU A 79 3.045 -1.053 1.816 1.00 0.00 H new ATOM 0 HG LEU A 79 0.916 -2.709 3.204 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -0.080 -2.880 0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -0.023 -1.194 1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 79 1.162 -1.772 0.324 1.00 0.00 H new ATOM 0 HD21 LEU A 79 1.640 -4.498 1.671 1.00 0.00 H new ATOM 0 HD22 LEU A 79 2.939 -3.445 1.062 1.00 0.00 H new ATOM 0 HD23 LEU A 79 2.955 -3.989 2.757 1.00 0.00 H new ATOM 1193 N PRO A 80 5.631 -0.674 3.472 1.00 0.00 N ATOM 1194 CA PRO A 80 6.709 0.301 3.483 1.00 0.00 C ATOM 1195 C PRO A 80 6.739 1.175 2.226 1.00 0.00 C ATOM 1196 O PRO A 80 6.967 0.689 1.103 1.00 0.00 O ATOM 1197 CB PRO A 80 7.956 -0.580 3.566 1.00 0.00 C ATOM 1198 CG PRO A 80 7.574 -1.888 2.940 1.00 0.00 C ATOM 1199 CD PRO A 80 6.064 -1.944 2.871 1.00 0.00 C ATOM 0 HA PRO A 80 6.610 1.015 4.301 1.00 0.00 H new ATOM 0 HB2 PRO A 80 8.793 -0.123 3.038 1.00 0.00 H new ATOM 0 HB3 PRO A 80 8.269 -0.718 4.601 1.00 0.00 H new ATOM 0 HG2 PRO A 80 8.005 -1.975 1.943 1.00 0.00 H new ATOM 0 HG3 PRO A 80 7.961 -2.720 3.528 1.00 0.00 H new ATOM 0 HD2 PRO A 80 5.715 -2.038 1.843 1.00 0.00 H new ATOM 0 HD3 PRO A 80 5.671 -2.800 3.420 1.00 0.00 H new ATOM 1207 N CYS A 81 6.488 2.463 2.431 1.00 0.00 N ATOM 1208 CA CYS A 81 6.532 3.451 1.362 1.00 0.00 C ATOM 1209 C CYS A 81 7.930 4.028 1.207 1.00 0.00 C ATOM 1210 O CYS A 81 8.405 4.795 2.048 1.00 0.00 O ATOM 1211 CB CYS A 81 5.521 4.563 1.624 1.00 0.00 C ATOM 1212 SG CYS A 81 4.130 4.589 0.449 1.00 0.00 S ATOM 0 H CYS A 81 6.248 2.851 3.343 1.00 0.00 H new ATOM 0 HA CYS A 81 6.269 2.952 0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 81 5.128 4.452 2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 81 6.034 5.524 1.585 1.00 0.00 H new ATOM 1217 N THR A 82 8.586 3.623 0.132 1.00 0.00 N ATOM 1218 CA THR A 82 9.893 4.144 -0.216 1.00 0.00 C ATOM 1219 C THR A 82 9.744 5.517 -0.860 1.00 0.00 C ATOM 1220 O THR A 82 8.914 5.697 -1.755 1.00 0.00 O ATOM 1221 CB THR A 82 10.609 3.194 -1.196 1.00 0.00 C ATOM 1222 OG1 THR A 82 10.726 1.889 -0.610 1.00 0.00 O ATOM 1223 CG2 THR A 82 11.991 3.714 -1.567 1.00 0.00 C ATOM 0 H THR A 82 8.227 2.926 -0.521 1.00 0.00 H new ATOM 0 HA THR A 82 10.488 4.227 0.694 1.00 0.00 H new ATOM 0 HB THR A 82 10.012 3.139 -2.106 1.00 0.00 H new ATOM 0 HG1 THR A 82 11.180 1.288 -1.237 1.00 0.00 H new ATOM 0 HG21 THR A 82 12.467 3.020 -2.259 1.00 0.00 H new ATOM 0 HG22 THR A 82 11.897 4.691 -2.041 1.00 0.00 H new ATOM 0 HG23 THR A 82 12.600 3.804 -0.667 1.00 0.00 H new ATOM 1231 N PRO A 83 10.512 6.510 -0.388 1.00 0.00 N ATOM 1232 CA PRO A 83 10.531 7.839 -0.992 1.00 0.00 C ATOM 1233 C PRO A 83 11.135 7.795 -2.387 1.00 0.00 C ATOM 1234 O PRO A 83 12.213 7.228 -2.581 1.00 0.00 O ATOM 1235 CB PRO A 83 11.416 8.667 -0.049 1.00 0.00 C ATOM 1236 CG PRO A 83 11.529 7.857 1.198 1.00 0.00 C ATOM 1237 CD PRO A 83 11.413 6.424 0.769 1.00 0.00 C ATOM 0 HA PRO A 83 9.530 8.256 -1.107 1.00 0.00 H new ATOM 0 HB2 PRO A 83 12.396 8.850 -0.489 1.00 0.00 H new ATOM 0 HB3 PRO A 83 10.971 9.641 0.154 1.00 0.00 H new ATOM 0 HG2 PRO A 83 12.481 8.039 1.697 1.00 0.00 H new ATOM 0 HG3 PRO A 83 10.742 8.118 1.906 1.00 0.00 H new ATOM 0 HD2 PRO A 83 12.381 6.002 0.499 1.00 0.00 H new ATOM 0 HD3 PRO A 83 11.000 5.796 1.559 1.00 0.00 H new ATOM 1245 N GLN A 84 10.430 8.376 -3.351 1.00 0.00 N ATOM 1246 CA GLN A 84 10.879 8.380 -4.739 1.00 0.00 C ATOM 1247 C GLN A 84 12.300 8.933 -4.852 1.00 0.00 C ATOM 1248 O GLN A 84 12.623 9.974 -4.278 1.00 0.00 O ATOM 1249 CB GLN A 84 9.917 9.206 -5.593 1.00 0.00 C ATOM 1250 CG GLN A 84 10.206 9.156 -7.084 1.00 0.00 C ATOM 1251 CD GLN A 84 9.126 9.835 -7.901 1.00 0.00 C ATOM 1252 OE1 GLN A 84 7.897 9.801 -7.406 1.00 0.00 O flip ATOM 1253 NE2 GLN A 84 9.387 10.384 -8.971 1.00 0.00 N flip ATOM 0 H GLN A 84 9.541 8.852 -3.196 1.00 0.00 H new ATOM 0 HA GLN A 84 10.888 7.353 -5.103 1.00 0.00 H new ATOM 0 HB2 GLN A 84 8.901 8.853 -5.420 1.00 0.00 H new ATOM 0 HB3 GLN A 84 9.955 10.244 -5.262 1.00 0.00 H new ATOM 0 HG2 GLN A 84 11.164 9.636 -7.283 1.00 0.00 H new ATOM 0 HG3 GLN A 84 10.298 8.117 -7.400 1.00 0.00 H new ATOM 0 HE21 GLN A 84 10.345 10.390 -9.321 1.00 0.00 H new ATOM 0 HE22 GLN A 84 8.645 10.833 -9.508 1.00 0.00 H new