USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 THR OG1 : rot 36:sc= 0.235 USER MOD Single : A 11 ASN : amide:sc= -1.18 K(o=-1.2,f=-2) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0953 USER MOD Single : A 23 SER OG : rot 10:sc= 1.07 USER MOD Single : A 28 SER OG : rot -135:sc= 1.08 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.0431 X(o=-0.043,f=0) USER MOD Single : A 40 ASN : amide:sc= -0.172 K(o=-0.17,f=-2.7!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -1.1 K(o=-1.1,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 90 N THR A 9 3.928 5.075 -4.496 1.00 0.00 N ATOM 91 CA THR A 9 4.395 3.695 -4.548 1.00 0.00 C ATOM 92 C THR A 9 4.161 2.985 -3.220 1.00 0.00 C ATOM 93 O THR A 9 4.625 3.437 -2.172 1.00 0.00 O ATOM 94 CB THR A 9 5.893 3.622 -4.901 1.00 0.00 C ATOM 95 OG1 THR A 9 6.658 4.356 -3.939 1.00 0.00 O ATOM 96 CG2 THR A 9 6.149 4.178 -6.293 1.00 0.00 C ATOM 0 HA THR A 9 3.821 3.196 -5.329 1.00 0.00 H new ATOM 0 HB THR A 9 6.198 2.576 -4.885 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.249 4.260 -3.054 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.213 4.116 -6.520 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.588 3.598 -7.025 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.830 5.219 -6.333 1.00 0.00 H new ATOM 104 N CYS A 10 3.441 1.869 -3.268 1.00 0.00 N ATOM 105 CA CYS A 10 3.147 1.096 -2.068 1.00 0.00 C ATOM 106 C CYS A 10 4.350 0.254 -1.655 1.00 0.00 C ATOM 107 O CYS A 10 5.335 0.158 -2.387 1.00 0.00 O ATOM 108 CB CYS A 10 1.935 0.193 -2.303 1.00 0.00 C ATOM 109 SG CYS A 10 0.331 1.022 -2.064 1.00 0.00 S ATOM 0 H CYS A 10 3.050 1.480 -4.126 1.00 0.00 H new ATOM 0 HA CYS A 10 2.921 1.794 -1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.980 -0.201 -3.318 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.995 -0.660 -1.627 1.00 0.00 H new ATOM 114 N ASN A 11 4.262 -0.355 -0.476 1.00 0.00 N ATOM 115 CA ASN A 11 5.344 -1.189 0.035 1.00 0.00 C ATOM 116 C ASN A 11 4.791 -2.387 0.800 1.00 0.00 C ATOM 117 O ASN A 11 3.592 -2.468 1.068 1.00 0.00 O ATOM 118 CB ASN A 11 6.263 -0.369 0.943 1.00 0.00 C ATOM 119 CG ASN A 11 6.540 1.014 0.388 1.00 0.00 C ATOM 120 OD1 ASN A 11 7.031 1.158 -0.731 1.00 0.00 O ATOM 121 ND2 ASN A 11 6.227 2.040 1.172 1.00 0.00 N ATOM 0 H ASN A 11 3.454 -0.286 0.142 1.00 0.00 H new ATOM 0 HA ASN A 11 5.919 -1.557 -0.815 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.807 -0.277 1.929 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.206 -0.900 1.076 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.392 2.995 0.853 1.00 0.00 H new ATOM 0 HD22 ASN A 11 5.822 1.873 2.093 1.00 0.00 H new ATOM 128 N LYS A 12 5.673 -3.317 1.150 1.00 0.00 N ATOM 129 CA LYS A 12 5.276 -4.512 1.886 1.00 0.00 C ATOM 130 C LYS A 12 4.560 -4.140 3.180 1.00 0.00 C ATOM 131 O LYS A 12 3.451 -4.607 3.444 1.00 0.00 O ATOM 132 CB LYS A 12 6.501 -5.374 2.198 1.00 0.00 C ATOM 133 CG LYS A 12 6.882 -6.319 1.071 1.00 0.00 C ATOM 134 CD LYS A 12 7.557 -5.579 -0.072 1.00 0.00 C ATOM 135 CE LYS A 12 7.722 -6.472 -1.293 1.00 0.00 C ATOM 136 NZ LYS A 12 8.477 -5.790 -2.380 1.00 0.00 N ATOM 0 H LYS A 12 6.669 -3.266 0.936 1.00 0.00 H new ATOM 0 HA LYS A 12 4.588 -5.082 1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.347 -4.723 2.417 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.306 -5.956 3.099 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.551 -7.090 1.452 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.990 -6.825 0.702 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.967 -4.702 -0.338 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.534 -5.220 0.252 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.243 -7.386 -1.007 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.740 -6.767 -1.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.568 -6.431 -3.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.967 -4.931 -2.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.423 -5.531 -2.036 1.00 0.00 H new ATOM 150 N PHE A 13 5.199 -3.297 3.983 1.00 0.00 N ATOM 151 CA PHE A 13 4.622 -2.862 5.250 1.00 0.00 C ATOM 152 C PHE A 13 3.286 -2.159 5.027 1.00 0.00 C ATOM 153 O PHE A 13 2.315 -2.407 5.742 1.00 0.00 O ATOM 154 CB PHE A 13 5.588 -1.926 5.980 1.00 0.00 C ATOM 155 CG PHE A 13 6.979 -2.478 6.105 1.00 0.00 C ATOM 156 CD1 PHE A 13 7.205 -3.686 6.745 1.00 0.00 C ATOM 157 CD2 PHE A 13 8.061 -1.790 5.580 1.00 0.00 C ATOM 158 CE1 PHE A 13 8.483 -4.196 6.861 1.00 0.00 C ATOM 159 CE2 PHE A 13 9.343 -2.295 5.693 1.00 0.00 C ATOM 160 CZ PHE A 13 9.555 -3.500 6.334 1.00 0.00 C ATOM 0 H PHE A 13 6.117 -2.901 3.779 1.00 0.00 H new ATOM 0 HA PHE A 13 4.449 -3.746 5.864 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.630 -0.975 5.450 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.197 -1.719 6.976 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.372 -4.235 7.158 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.901 -0.848 5.077 1.00 0.00 H new ATOM 0 HE1 PHE A 13 8.645 -5.138 7.363 1.00 0.00 H new ATOM 0 HE2 PHE A 13 10.178 -1.748 5.281 1.00 0.00 H new ATOM 0 HZ PHE A 13 10.555 -3.897 6.423 1.00 0.00 H new ATOM 170 N ARG A 14 3.246 -1.280 4.031 1.00 0.00 N ATOM 171 CA ARG A 14 2.031 -0.539 3.714 1.00 0.00 C ATOM 172 C ARG A 14 0.819 -1.467 3.690 1.00 0.00 C ATOM 173 O ARG A 14 -0.235 -1.143 4.239 1.00 0.00 O ATOM 174 CB ARG A 14 2.174 0.163 2.363 1.00 0.00 C ATOM 175 CG ARG A 14 3.271 1.215 2.337 1.00 0.00 C ATOM 176 CD ARG A 14 2.802 2.524 2.954 1.00 0.00 C ATOM 177 NE ARG A 14 2.620 2.413 4.399 1.00 0.00 N ATOM 178 CZ ARG A 14 1.813 3.201 5.100 1.00 0.00 C ATOM 179 NH1 ARG A 14 1.115 4.150 4.492 1.00 0.00 N ATOM 180 NH2 ARG A 14 1.701 3.038 6.412 1.00 0.00 N ATOM 0 H ARG A 14 4.041 -1.064 3.430 1.00 0.00 H new ATOM 0 HA ARG A 14 1.879 0.210 4.491 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.379 -0.583 1.595 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.225 0.633 2.105 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.142 0.847 2.879 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.586 1.389 1.308 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.529 3.307 2.739 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.862 2.826 2.492 1.00 0.00 H new ATOM 0 HE ARG A 14 3.141 1.691 4.897 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.197 4.276 3.483 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.496 4.754 5.033 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.235 2.307 6.883 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.081 3.643 6.950 1.00 0.00 H new ATOM 194 N CYS A 15 0.977 -2.622 3.052 1.00 0.00 N ATOM 195 CA CYS A 15 -0.103 -3.596 2.956 1.00 0.00 C ATOM 196 C CYS A 15 -0.811 -3.759 4.298 1.00 0.00 C ATOM 197 O CYS A 15 -0.335 -4.470 5.182 1.00 0.00 O ATOM 198 CB CYS A 15 0.442 -4.948 2.488 1.00 0.00 C ATOM 199 SG CYS A 15 1.632 -4.834 1.114 1.00 0.00 S ATOM 0 H CYS A 15 1.843 -2.906 2.594 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.825 -3.229 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.923 -5.445 3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.393 -5.577 2.180 1.00 0.00 H new ATOM 204 N GLY A 16 -1.952 -3.091 4.443 1.00 0.00 N ATOM 205 CA GLY A 16 -2.707 -3.174 5.679 1.00 0.00 C ATOM 206 C GLY A 16 -2.535 -1.943 6.547 1.00 0.00 C ATOM 207 O GLY A 16 -2.370 -2.052 7.762 1.00 0.00 O ATOM 0 H GLY A 16 -2.366 -2.494 3.727 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.764 -3.307 5.447 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.390 -4.055 6.237 1.00 0.00 H new ATOM 211 N GLU A 17 -2.573 -0.770 5.922 1.00 0.00 N ATOM 212 CA GLU A 17 -2.417 0.485 6.647 1.00 0.00 C ATOM 213 C GLU A 17 -3.753 0.956 7.214 1.00 0.00 C ATOM 214 O GLU A 17 -4.796 0.355 6.956 1.00 0.00 O ATOM 215 CB GLU A 17 -1.833 1.561 5.728 1.00 0.00 C ATOM 216 CG GLU A 17 -2.685 1.841 4.502 1.00 0.00 C ATOM 217 CD GLU A 17 -3.711 2.932 4.740 1.00 0.00 C ATOM 218 OE1 GLU A 17 -3.305 4.103 4.900 1.00 0.00 O ATOM 219 OE2 GLU A 17 -4.918 2.616 4.768 1.00 0.00 O ATOM 0 H GLU A 17 -2.710 -0.663 4.917 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.731 0.313 7.476 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.712 2.484 6.295 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.839 1.252 5.406 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.038 2.130 3.673 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.196 0.926 4.203 1.00 0.00 H new ATOM 226 N LYS A 18 -3.714 2.034 7.989 1.00 0.00 N ATOM 227 CA LYS A 18 -4.920 2.587 8.594 1.00 0.00 C ATOM 228 C LYS A 18 -5.511 3.687 7.719 1.00 0.00 C ATOM 229 O LYS A 18 -4.940 4.050 6.690 1.00 0.00 O ATOM 230 CB LYS A 18 -4.609 3.140 9.987 1.00 0.00 C ATOM 231 CG LYS A 18 -3.581 4.258 9.982 1.00 0.00 C ATOM 232 CD LYS A 18 -3.043 4.526 11.377 1.00 0.00 C ATOM 233 CE LYS A 18 -3.875 5.570 12.105 1.00 0.00 C ATOM 234 NZ LYS A 18 -3.785 5.420 13.584 1.00 0.00 N ATOM 0 H LYS A 18 -2.859 2.543 8.213 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.653 1.785 8.684 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.531 3.508 10.437 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.248 2.328 10.619 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.758 3.994 9.318 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.032 5.167 9.584 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.038 3.599 11.950 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.009 4.865 11.310 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.537 6.566 11.820 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.916 5.485 11.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.366 6.150 14.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.131 4.479 13.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.795 5.526 13.884 1.00 0.00 H new ATOM 248 N ARG A 19 -6.657 4.216 8.135 1.00 0.00 N ATOM 249 CA ARG A 19 -7.325 5.276 7.389 1.00 0.00 C ATOM 250 C ARG A 19 -6.552 6.587 7.496 1.00 0.00 C ATOM 251 O ARG A 19 -6.732 7.352 8.445 1.00 0.00 O ATOM 252 CB ARG A 19 -8.752 5.470 7.905 1.00 0.00 C ATOM 253 CG ARG A 19 -9.703 6.041 6.865 1.00 0.00 C ATOM 254 CD ARG A 19 -9.296 7.446 6.449 1.00 0.00 C ATOM 255 NE ARG A 19 -8.372 7.436 5.318 1.00 0.00 N ATOM 256 CZ ARG A 19 -8.763 7.372 4.050 1.00 0.00 C ATOM 257 NH1 ARG A 19 -10.054 7.313 3.754 1.00 0.00 N ATOM 258 NH2 ARG A 19 -7.862 7.368 3.077 1.00 0.00 N ATOM 0 H ARG A 19 -7.142 3.928 8.985 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.361 4.980 6.341 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.138 4.511 8.250 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.730 6.135 8.769 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.719 5.392 5.990 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.716 6.059 7.267 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.186 8.018 6.185 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.830 7.953 7.294 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.372 7.481 5.512 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.749 7.317 4.500 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.352 7.264 2.780 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.868 7.414 3.302 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.163 7.319 2.104 1.00 0.00 H new ATOM 272 N LEU A 20 -5.689 6.840 6.518 1.00 0.00 N ATOM 273 CA LEU A 20 -4.887 8.059 6.502 1.00 0.00 C ATOM 274 C LEU A 20 -5.522 9.117 5.605 1.00 0.00 C ATOM 275 O LEU A 20 -6.346 8.804 4.744 1.00 0.00 O ATOM 276 CB LEU A 20 -3.467 7.753 6.022 1.00 0.00 C ATOM 277 CG LEU A 20 -2.459 7.371 7.107 1.00 0.00 C ATOM 278 CD1 LEU A 20 -2.475 5.870 7.347 1.00 0.00 C ATOM 279 CD2 LEU A 20 -1.062 7.838 6.724 1.00 0.00 C ATOM 0 H LEU A 20 -5.527 6.218 5.726 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.844 8.449 7.519 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.517 6.940 5.298 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.087 8.627 5.493 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.746 7.868 8.034 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.751 5.618 8.122 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.471 5.563 7.667 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.214 5.351 6.425 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.357 7.558 7.507 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.766 7.369 5.785 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.060 8.921 6.605 1.00 0.00 H new ATOM 291 N THR A 21 -5.132 10.371 5.810 1.00 0.00 N ATOM 292 CA THR A 21 -5.661 11.475 5.020 1.00 0.00 C ATOM 293 C THR A 21 -4.574 12.107 4.159 1.00 0.00 C ATOM 294 O THR A 21 -4.755 12.304 2.958 1.00 0.00 O ATOM 295 CB THR A 21 -6.285 12.561 5.918 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.299 13.075 6.820 1.00 0.00 O ATOM 297 CG2 THR A 21 -7.459 12.001 6.707 1.00 0.00 C ATOM 0 H THR A 21 -4.451 10.647 6.517 1.00 0.00 H new ATOM 0 HA THR A 21 -6.435 11.058 4.375 1.00 0.00 H new ATOM 0 HB THR A 21 -6.648 13.366 5.279 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.702 13.766 7.386 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.883 12.785 7.334 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.220 11.636 6.017 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.116 11.180 7.336 1.00 0.00 H new ATOM 305 N ARG A 22 -3.442 12.423 4.782 1.00 0.00 N ATOM 306 CA ARG A 22 -2.324 13.034 4.072 1.00 0.00 C ATOM 307 C ARG A 22 -1.503 11.976 3.340 1.00 0.00 C ATOM 308 O ARG A 22 -0.272 12.000 3.373 1.00 0.00 O ATOM 309 CB ARG A 22 -1.433 13.804 5.047 1.00 0.00 C ATOM 310 CG ARG A 22 -0.497 14.790 4.368 1.00 0.00 C ATOM 311 CD ARG A 22 -1.219 16.076 3.997 1.00 0.00 C ATOM 312 NE ARG A 22 -0.297 17.201 3.859 1.00 0.00 N ATOM 313 CZ ARG A 22 0.380 17.465 2.748 1.00 0.00 C ATOM 314 NH1 ARG A 22 0.240 16.689 1.682 1.00 0.00 N ATOM 315 NH2 ARG A 22 1.200 18.507 2.701 1.00 0.00 N ATOM 0 H ARG A 22 -3.275 12.266 5.776 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.728 13.729 3.336 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.064 14.343 5.754 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.842 13.093 5.624 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.337 15.018 5.031 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.076 14.336 3.471 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.758 15.932 3.061 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.962 16.308 4.760 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.166 17.818 4.661 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.389 15.887 1.714 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.761 16.894 0.830 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.311 19.106 3.519 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.720 18.709 1.847 1.00 0.00 H new ATOM 329 N SER A 23 -2.191 11.050 2.682 1.00 0.00 N ATOM 330 CA SER A 23 -1.525 9.981 1.946 1.00 0.00 C ATOM 331 C SER A 23 -2.018 9.926 0.503 1.00 0.00 C ATOM 332 O SER A 23 -3.165 9.564 0.240 1.00 0.00 O ATOM 333 CB SER A 23 -1.766 8.634 2.631 1.00 0.00 C ATOM 334 OG SER A 23 -3.109 8.213 2.468 1.00 0.00 O ATOM 0 H SER A 23 -3.210 11.018 2.643 1.00 0.00 H new ATOM 0 HA SER A 23 -0.455 10.190 1.939 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.093 7.885 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.533 8.715 3.693 1.00 0.00 H new ATOM 0 HG SER A 23 -3.557 8.794 1.819 1.00 0.00 H new ATOM 340 N LEU A 24 -1.142 10.288 -0.428 1.00 0.00 N ATOM 341 CA LEU A 24 -1.487 10.280 -1.846 1.00 0.00 C ATOM 342 C LEU A 24 -2.354 9.074 -2.189 1.00 0.00 C ATOM 343 O LEU A 24 -3.424 9.214 -2.784 1.00 0.00 O ATOM 344 CB LEU A 24 -0.217 10.270 -2.699 1.00 0.00 C ATOM 345 CG LEU A 24 0.547 11.591 -2.784 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.931 11.372 -3.373 1.00 0.00 C ATOM 347 CD2 LEU A 24 -0.232 12.605 -3.610 1.00 0.00 C ATOM 0 H LEU A 24 -0.189 10.590 -0.227 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.055 11.185 -2.062 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.456 9.509 -2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.485 9.963 -3.710 1.00 0.00 H new ATOM 0 HG LEU A 24 0.664 11.986 -1.775 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.459 12.324 -3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.490 10.681 -2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.838 10.953 -4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.327 13.540 -3.660 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.380 12.217 -4.618 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.201 12.786 -3.145 1.00 0.00 H new ATOM 359 N CYS A 25 -1.888 7.889 -1.809 1.00 0.00 N ATOM 360 CA CYS A 25 -2.621 6.658 -2.075 1.00 0.00 C ATOM 361 C CYS A 25 -2.853 5.873 -0.786 1.00 0.00 C ATOM 362 O CYS A 25 -2.348 6.240 0.274 1.00 0.00 O ATOM 363 CB CYS A 25 -1.859 5.792 -3.081 1.00 0.00 C ATOM 364 SG CYS A 25 -0.430 4.912 -2.371 1.00 0.00 S ATOM 0 H CYS A 25 -1.005 7.756 -1.316 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.590 6.926 -2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.546 5.062 -3.509 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.513 6.423 -3.900 1.00 0.00 H new ATOM 369 N ALA A 26 -3.622 4.794 -0.887 1.00 0.00 N ATOM 370 CA ALA A 26 -3.920 3.958 0.269 1.00 0.00 C ATOM 371 C ALA A 26 -3.719 2.482 -0.055 1.00 0.00 C ATOM 372 O ALA A 26 -4.435 1.915 -0.881 1.00 0.00 O ATOM 373 CB ALA A 26 -5.342 4.207 0.749 1.00 0.00 C ATOM 0 H ALA A 26 -4.050 4.478 -1.757 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.228 4.225 1.067 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.550 3.576 1.613 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.453 5.254 1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.043 3.970 -0.051 1.00 0.00 H new ATOM 379 N CYS A 27 -2.742 1.864 0.600 1.00 0.00 N ATOM 380 CA CYS A 27 -2.447 0.453 0.381 1.00 0.00 C ATOM 381 C CYS A 27 -3.285 -0.428 1.301 1.00 0.00 C ATOM 382 O CYS A 27 -2.814 -1.449 1.801 1.00 0.00 O ATOM 383 CB CYS A 27 -0.959 0.180 0.611 1.00 0.00 C ATOM 384 SG CYS A 27 0.148 1.434 -0.110 1.00 0.00 S ATOM 0 H CYS A 27 -2.141 2.319 1.287 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.699 0.211 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.773 0.120 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.710 -0.794 0.190 1.00 0.00 H new ATOM 389 N SER A 28 -4.533 -0.025 1.523 1.00 0.00 N ATOM 390 CA SER A 28 -5.437 -0.775 2.386 1.00 0.00 C ATOM 391 C SER A 28 -6.563 -1.409 1.574 1.00 0.00 C ATOM 392 O SER A 28 -6.800 -1.036 0.425 1.00 0.00 O ATOM 393 CB SER A 28 -6.024 0.139 3.464 1.00 0.00 C ATOM 394 OG SER A 28 -6.895 -0.577 4.321 1.00 0.00 O ATOM 0 H SER A 28 -4.940 0.817 1.117 1.00 0.00 H new ATOM 0 HA SER A 28 -4.865 -1.570 2.865 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.217 0.582 4.048 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.565 0.960 2.994 1.00 0.00 H new ATOM 0 HG SER A 28 -7.714 -0.057 4.464 1.00 0.00 H new ATOM 400 N ASP A 29 -7.253 -2.369 2.179 1.00 0.00 N ATOM 401 CA ASP A 29 -8.354 -3.055 1.515 1.00 0.00 C ATOM 402 C ASP A 29 -9.449 -2.070 1.120 1.00 0.00 C ATOM 403 O ASP A 29 -9.995 -2.140 0.018 1.00 0.00 O ATOM 404 CB ASP A 29 -8.930 -4.140 2.425 1.00 0.00 C ATOM 405 CG ASP A 29 -9.937 -5.022 1.711 1.00 0.00 C ATOM 406 OD1 ASP A 29 -10.983 -4.496 1.276 1.00 0.00 O ATOM 407 OD2 ASP A 29 -9.677 -6.237 1.585 1.00 0.00 O ATOM 0 H ASP A 29 -7.069 -2.690 3.130 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.966 -3.521 0.609 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -8.118 -4.758 2.808 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.408 -3.672 3.286 1.00 0.00 H new ATOM 412 N ASP A 30 -9.767 -1.152 2.027 1.00 0.00 N ATOM 413 CA ASP A 30 -10.797 -0.152 1.774 1.00 0.00 C ATOM 414 C ASP A 30 -10.620 0.474 0.394 1.00 0.00 C ATOM 415 O ASP A 30 -11.593 0.706 -0.325 1.00 0.00 O ATOM 416 CB ASP A 30 -10.758 0.935 2.849 1.00 0.00 C ATOM 417 CG ASP A 30 -10.573 0.365 4.241 1.00 0.00 C ATOM 418 OD1 ASP A 30 -9.424 0.028 4.598 1.00 0.00 O ATOM 419 OD2 ASP A 30 -11.577 0.257 4.976 1.00 0.00 O ATOM 0 H ASP A 30 -9.326 -1.080 2.944 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.766 -0.649 1.806 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.945 1.628 2.632 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.684 1.509 2.815 1.00 0.00 H new ATOM 424 N CYS A 31 -9.371 0.746 0.029 1.00 0.00 N ATOM 425 CA CYS A 31 -9.066 1.346 -1.264 1.00 0.00 C ATOM 426 C CYS A 31 -9.869 0.679 -2.377 1.00 0.00 C ATOM 427 O CYS A 31 -10.420 1.352 -3.249 1.00 0.00 O ATOM 428 CB CYS A 31 -7.570 1.232 -1.561 1.00 0.00 C ATOM 429 SG CYS A 31 -7.102 -0.287 -2.451 1.00 0.00 S ATOM 0 H CYS A 31 -8.554 0.560 0.611 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.343 2.399 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.261 2.095 -2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.020 1.274 -0.621 1.00 0.00 H new ATOM 434 N LYS A 32 -9.932 -0.647 -2.340 1.00 0.00 N ATOM 435 CA LYS A 32 -10.669 -1.407 -3.344 1.00 0.00 C ATOM 436 C LYS A 32 -12.034 -0.780 -3.606 1.00 0.00 C ATOM 437 O LYS A 32 -12.501 -0.739 -4.745 1.00 0.00 O ATOM 438 CB LYS A 32 -10.841 -2.858 -2.890 1.00 0.00 C ATOM 439 CG LYS A 32 -9.532 -3.549 -2.551 1.00 0.00 C ATOM 440 CD LYS A 32 -8.661 -3.728 -3.784 1.00 0.00 C ATOM 441 CE LYS A 32 -9.100 -4.929 -4.607 1.00 0.00 C ATOM 442 NZ LYS A 32 -8.462 -6.188 -4.134 1.00 0.00 N ATOM 0 H LYS A 32 -9.482 -1.219 -1.625 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.096 -1.388 -4.271 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -11.491 -2.881 -2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -11.345 -3.419 -3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.993 -2.964 -1.805 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.738 -4.522 -2.105 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.708 -2.828 -4.398 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.621 -3.853 -3.481 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.184 -5.029 -4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.846 -4.764 -5.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.787 -6.983 -4.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.428 -6.102 -4.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.725 -6.359 -3.142 1.00 0.00 H new ATOM 456 N ASP A 33 -12.669 -0.290 -2.547 1.00 0.00 N ATOM 457 CA ASP A 33 -13.980 0.338 -2.663 1.00 0.00 C ATOM 458 C ASP A 33 -13.881 1.669 -3.403 1.00 0.00 C ATOM 459 O ASP A 33 -14.482 1.847 -4.462 1.00 0.00 O ATOM 460 CB ASP A 33 -14.590 0.554 -1.278 1.00 0.00 C ATOM 461 CG ASP A 33 -16.089 0.776 -1.334 1.00 0.00 C ATOM 462 OD1 ASP A 33 -16.556 1.435 -2.286 1.00 0.00 O ATOM 463 OD2 ASP A 33 -16.796 0.290 -0.425 1.00 0.00 O ATOM 0 H ASP A 33 -12.297 -0.316 -1.598 1.00 0.00 H new ATOM 0 HA ASP A 33 -14.626 -0.328 -3.235 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -14.377 -0.312 -0.651 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -14.116 1.414 -0.805 1.00 0.00 H new ATOM 468 N GLN A 34 -13.120 2.600 -2.837 1.00 0.00 N ATOM 469 CA GLN A 34 -12.946 3.915 -3.442 1.00 0.00 C ATOM 470 C GLN A 34 -12.051 3.832 -4.674 1.00 0.00 C ATOM 471 O GLN A 34 -12.485 4.123 -5.789 1.00 0.00 O ATOM 472 CB GLN A 34 -12.347 4.891 -2.427 1.00 0.00 C ATOM 473 CG GLN A 34 -13.384 5.562 -1.542 1.00 0.00 C ATOM 474 CD GLN A 34 -14.035 6.758 -2.210 1.00 0.00 C ATOM 475 OE1 GLN A 34 -15.239 6.763 -2.464 1.00 0.00 O ATOM 476 NE2 GLN A 34 -13.238 7.780 -2.500 1.00 0.00 N ATOM 0 H GLN A 34 -12.614 2.468 -1.961 1.00 0.00 H new ATOM 0 HA GLN A 34 -13.926 4.279 -3.751 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.636 4.356 -1.797 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.786 5.658 -2.961 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.153 4.837 -1.275 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.911 5.882 -0.613 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.245 7.733 -2.271 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.619 8.612 -2.951 1.00 0.00 H new ATOM 485 N GLY A 35 -10.800 3.433 -4.467 1.00 0.00 N ATOM 486 CA GLY A 35 -9.865 3.320 -5.570 1.00 0.00 C ATOM 487 C GLY A 35 -8.726 4.315 -5.471 1.00 0.00 C ATOM 488 O GLY A 35 -8.476 5.078 -6.404 1.00 0.00 O ATOM 0 H GLY A 35 -10.417 3.186 -3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.458 2.309 -5.595 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -10.396 3.473 -6.509 1.00 0.00 H new ATOM 492 N ASP A 36 -8.036 4.310 -4.335 1.00 0.00 N ATOM 493 CA ASP A 36 -6.919 5.220 -4.116 1.00 0.00 C ATOM 494 C ASP A 36 -5.590 4.471 -4.162 1.00 0.00 C ATOM 495 O ASP A 36 -4.537 5.066 -4.389 1.00 0.00 O ATOM 496 CB ASP A 36 -7.069 5.933 -2.771 1.00 0.00 C ATOM 497 CG ASP A 36 -8.492 6.387 -2.514 1.00 0.00 C ATOM 498 OD1 ASP A 36 -9.080 7.034 -3.406 1.00 0.00 O ATOM 499 OD2 ASP A 36 -9.019 6.094 -1.420 1.00 0.00 O ATOM 0 H ASP A 36 -8.231 3.686 -3.552 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.926 5.962 -4.915 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.754 5.263 -1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.404 6.797 -2.744 1.00 0.00 H new ATOM 504 N CYS A 37 -5.648 3.161 -3.945 1.00 0.00 N ATOM 505 CA CYS A 37 -4.451 2.329 -3.960 1.00 0.00 C ATOM 506 C CYS A 37 -3.469 2.808 -5.025 1.00 0.00 C ATOM 507 O CYS A 37 -3.838 2.997 -6.184 1.00 0.00 O ATOM 508 CB CYS A 37 -4.823 0.867 -4.213 1.00 0.00 C ATOM 509 SG CYS A 37 -5.132 -0.095 -2.697 1.00 0.00 S ATOM 0 H CYS A 37 -6.512 2.653 -3.757 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.970 2.410 -2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.714 0.833 -4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.020 0.391 -4.775 1.00 0.00 H new ATOM 514 N CYS A 38 -2.217 3.002 -4.624 1.00 0.00 N ATOM 515 CA CYS A 38 -1.181 3.459 -5.542 1.00 0.00 C ATOM 516 C CYS A 38 -1.264 2.712 -6.870 1.00 0.00 C ATOM 517 O CYS A 38 -1.977 1.714 -6.989 1.00 0.00 O ATOM 518 CB CYS A 38 0.203 3.266 -4.920 1.00 0.00 C ATOM 519 SG CYS A 38 0.792 4.694 -3.957 1.00 0.00 S ATOM 0 H CYS A 38 -1.895 2.850 -3.668 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.341 4.520 -5.732 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.179 2.390 -4.272 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.920 3.056 -5.714 1.00 0.00 H new ATOM 524 N ILE A 39 -0.530 3.200 -7.864 1.00 0.00 N ATOM 525 CA ILE A 39 -0.518 2.577 -9.183 1.00 0.00 C ATOM 526 C ILE A 39 -0.052 1.128 -9.101 1.00 0.00 C ATOM 527 O ILE A 39 -0.538 0.268 -9.835 1.00 0.00 O ATOM 528 CB ILE A 39 0.392 3.344 -10.159 1.00 0.00 C ATOM 529 CG1 ILE A 39 0.452 2.624 -11.507 1.00 0.00 C ATOM 530 CG2 ILE A 39 1.787 3.499 -9.572 1.00 0.00 C ATOM 531 CD1 ILE A 39 -0.768 2.855 -12.371 1.00 0.00 C ATOM 0 H ILE A 39 0.064 4.025 -7.782 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.542 2.606 -9.556 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.026 4.338 -10.318 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.338 2.956 -12.048 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.567 1.554 -11.333 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.419 4.043 -10.274 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.728 4.051 -8.634 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.215 2.514 -9.387 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.656 2.314 -13.311 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.656 2.497 -11.850 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.872 3.921 -12.576 1.00 0.00 H new ATOM 543 N ASN A 40 0.892 0.865 -8.204 1.00 0.00 N ATOM 544 CA ASN A 40 1.424 -0.481 -8.027 1.00 0.00 C ATOM 545 C ASN A 40 1.081 -1.024 -6.642 1.00 0.00 C ATOM 546 O ASN A 40 1.964 -1.426 -5.885 1.00 0.00 O ATOM 547 CB ASN A 40 2.941 -0.484 -8.225 1.00 0.00 C ATOM 548 CG ASN A 40 3.621 0.662 -7.501 1.00 0.00 C ATOM 549 OD1 ASN A 40 4.084 1.617 -8.124 1.00 0.00 O ATOM 550 ND2 ASN A 40 3.683 0.572 -6.177 1.00 0.00 N ATOM 0 H ASN A 40 1.304 1.566 -7.588 1.00 0.00 H new ATOM 0 HA ASN A 40 0.965 -1.126 -8.776 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.349 -1.429 -7.868 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.166 -0.422 -9.290 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.128 1.313 -5.636 1.00 0.00 H new ATOM 0 HD22 ASN A 40 3.286 -0.238 -5.702 1.00 0.00 H new ATOM 557 N TYR A 41 -0.208 -1.031 -6.319 1.00 0.00 N ATOM 558 CA TYR A 41 -0.668 -1.522 -5.026 1.00 0.00 C ATOM 559 C TYR A 41 -0.589 -3.045 -4.961 1.00 0.00 C ATOM 560 O TYR A 41 0.161 -3.605 -4.161 1.00 0.00 O ATOM 561 CB TYR A 41 -2.104 -1.064 -4.765 1.00 0.00 C ATOM 562 CG TYR A 41 -2.821 -1.887 -3.719 1.00 0.00 C ATOM 563 CD1 TYR A 41 -2.304 -2.021 -2.436 1.00 0.00 C ATOM 564 CD2 TYR A 41 -4.017 -2.531 -4.013 1.00 0.00 C ATOM 565 CE1 TYR A 41 -2.956 -2.773 -1.477 1.00 0.00 C ATOM 566 CE2 TYR A 41 -4.677 -3.284 -3.061 1.00 0.00 C ATOM 567 CZ TYR A 41 -4.142 -3.402 -1.794 1.00 0.00 C ATOM 568 OH TYR A 41 -4.795 -4.152 -0.843 1.00 0.00 O ATOM 0 H TYR A 41 -0.952 -0.702 -6.935 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.016 -1.109 -4.257 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.092 -0.021 -4.449 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.666 -1.108 -5.698 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.376 -1.529 -2.184 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -4.438 -2.441 -5.003 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.539 -2.868 -0.485 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -5.606 -3.777 -3.307 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.615 -4.526 -1.228 1.00 0.00 H new ATOM 578 N SER A 42 -1.368 -3.707 -5.809 1.00 0.00 N ATOM 579 CA SER A 42 -1.390 -5.165 -5.847 1.00 0.00 C ATOM 580 C SER A 42 -0.060 -5.715 -6.355 1.00 0.00 C ATOM 581 O SER A 42 0.418 -6.747 -5.884 1.00 0.00 O ATOM 582 CB SER A 42 -2.532 -5.656 -6.740 1.00 0.00 C ATOM 583 OG SER A 42 -2.406 -5.145 -8.055 1.00 0.00 O ATOM 0 H SER A 42 -1.992 -3.258 -6.479 1.00 0.00 H new ATOM 0 HA SER A 42 -1.550 -5.528 -4.832 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.533 -6.746 -6.768 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.488 -5.347 -6.316 1.00 0.00 H new ATOM 0 HG SER A 42 -3.146 -5.474 -8.606 1.00 0.00 H new ATOM 589 N SER A 43 0.533 -5.017 -7.319 1.00 0.00 N ATOM 590 CA SER A 43 1.805 -5.436 -7.894 1.00 0.00 C ATOM 591 C SER A 43 2.851 -5.648 -6.804 1.00 0.00 C ATOM 592 O SER A 43 3.710 -6.523 -6.912 1.00 0.00 O ATOM 593 CB SER A 43 2.303 -4.395 -8.899 1.00 0.00 C ATOM 594 OG SER A 43 3.630 -4.675 -9.309 1.00 0.00 O ATOM 0 H SER A 43 0.152 -4.159 -7.718 1.00 0.00 H new ATOM 0 HA SER A 43 1.647 -6.383 -8.411 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.646 -4.381 -9.769 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.259 -3.402 -8.451 1.00 0.00 H new ATOM 0 HG SER A 43 3.924 -3.996 -9.952 1.00 0.00 H new ATOM 600 N VAL A 44 2.771 -4.838 -5.752 1.00 0.00 N ATOM 601 CA VAL A 44 3.710 -4.936 -4.640 1.00 0.00 C ATOM 602 C VAL A 44 3.149 -5.809 -3.522 1.00 0.00 C ATOM 603 O VAL A 44 3.816 -6.725 -3.041 1.00 0.00 O ATOM 604 CB VAL A 44 4.049 -3.547 -4.069 1.00 0.00 C ATOM 605 CG1 VAL A 44 4.965 -3.675 -2.861 1.00 0.00 C ATOM 606 CG2 VAL A 44 4.686 -2.672 -5.139 1.00 0.00 C ATOM 0 H VAL A 44 2.067 -4.108 -5.647 1.00 0.00 H new ATOM 0 HA VAL A 44 4.619 -5.392 -5.032 1.00 0.00 H new ATOM 0 HB VAL A 44 3.123 -3.071 -3.745 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.194 -2.683 -2.471 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.469 -4.263 -2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.890 -4.171 -3.156 1.00 0.00 H new ATOM 0 HG21 VAL A 44 4.919 -1.694 -4.718 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.603 -3.142 -5.495 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.993 -2.553 -5.972 1.00 0.00 H new ATOM 616 N CYS A 45 1.918 -5.520 -3.115 1.00 0.00 N ATOM 617 CA CYS A 45 1.265 -6.278 -2.054 1.00 0.00 C ATOM 618 C CYS A 45 0.788 -7.632 -2.568 1.00 0.00 C ATOM 619 O CYS A 45 1.315 -8.675 -2.182 1.00 0.00 O ATOM 620 CB CYS A 45 0.082 -5.489 -1.488 1.00 0.00 C ATOM 621 SG CYS A 45 0.561 -4.084 -0.434 1.00 0.00 S ATOM 0 H CYS A 45 1.352 -4.766 -3.504 1.00 0.00 H new ATOM 0 HA CYS A 45 1.993 -6.446 -1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.523 -5.119 -2.316 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.548 -6.165 -0.910 1.00 0.00 H new ATOM 626 N GLN A 46 -0.213 -7.609 -3.443 1.00 0.00 N ATOM 627 CA GLN A 46 -0.762 -8.835 -4.010 1.00 0.00 C ATOM 628 C GLN A 46 0.048 -9.284 -5.221 1.00 0.00 C ATOM 629 O GLN A 46 -0.304 -8.984 -6.361 1.00 0.00 O ATOM 630 CB GLN A 46 -2.224 -8.629 -4.405 1.00 0.00 C ATOM 631 CG GLN A 46 -3.138 -8.334 -3.227 1.00 0.00 C ATOM 632 CD GLN A 46 -2.885 -9.253 -2.048 1.00 0.00 C ATOM 633 OE1 GLN A 46 -1.847 -9.165 -1.390 1.00 0.00 O ATOM 634 NE2 GLN A 46 -3.834 -10.141 -1.774 1.00 0.00 N ATOM 0 H GLN A 46 -0.660 -6.754 -3.774 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.706 -9.615 -3.250 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.287 -7.806 -5.117 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.582 -9.522 -4.917 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -2.998 -7.300 -2.913 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -4.176 -8.433 -3.544 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.678 -10.178 -2.346 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -3.719 -10.785 -0.992 1.00 0.00 H new ATOM 643 N GLY A 47 1.136 -10.005 -4.966 1.00 0.00 N ATOM 644 CA GLY A 47 1.979 -10.483 -6.047 1.00 0.00 C ATOM 645 C GLY A 47 3.051 -11.440 -5.566 1.00 0.00 C ATOM 646 O GLY A 47 3.711 -11.187 -4.558 1.00 0.00 O ATOM 0 H GLY A 47 1.449 -10.266 -4.031 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.360 -10.981 -6.793 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.450 -9.632 -6.540 1.00 0.00 H new