USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 489 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 14 GLN : amide:sc= -0.649 K(o=0.29,f=-0.58) USER MOD Set 1.2: A 18 ASN : amide:sc= 0.943 K(o=0.29,f=-0.58) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.055 (180deg=-0.255) USER MOD Single : A 11 SER OG : rot 74:sc= 0.627 USER MOD Single : A 17 GLN : amide:sc= -3.06! C(o=-3.1!,f=-8.5!) USER MOD Single : A 19 MET CE :methyl 177:sc= 0 (180deg=-0.0178) USER MOD Single : A 26 LYS NZ :NH3+ -161:sc= -0.0561 (180deg=-0.411) USER MOD Single : A 27 THR OG1 : rot -10:sc= 0.5 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -1.09 K(o=-1.1,f=-5.4!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.0545 X(o=-0.055,f=-0.11) USER MOD Single : A 49 HIS : no HD1:sc= 0.0656 K(o=0.11,f=-3.3!) USER MOD Single : A 56 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0341) USER MOD ----------------------------------------------------------------- ATOM 57 N ILE A 5 -12.019 -0.194 0.072 1.00 33.33 N ATOM 58 CA ILE A 5 -10.756 0.557 -0.011 1.00 61.52 C ATOM 59 C ILE A 5 -9.552 -0.319 0.381 1.00 53.50 C ATOM 60 O ILE A 5 -8.479 -0.221 -0.217 1.00 31.42 O ATOM 61 CB ILE A 5 -10.780 1.834 0.886 1.00 72.43 C ATOM 62 CG1 ILE A 5 -11.804 2.865 0.368 1.00 54.14 C ATOM 63 CG2 ILE A 5 -9.393 2.475 0.972 1.00 33.44 C ATOM 64 CD1 ILE A 5 -13.252 2.472 0.574 1.00 14.03 C ATOM 0 HA ILE A 5 -10.648 0.864 -1.051 1.00 61.52 H new ATOM 0 HB ILE A 5 -11.082 1.519 1.885 1.00 72.43 H new ATOM 0 HG12 ILE A 5 -11.625 3.818 0.867 1.00 54.14 H new ATOM 0 HG13 ILE A 5 -11.632 3.025 -0.696 1.00 54.14 H new ATOM 0 HG21 ILE A 5 -9.441 3.362 1.603 1.00 33.44 H new ATOM 0 HG22 ILE A 5 -8.689 1.762 1.401 1.00 33.44 H new ATOM 0 HG23 ILE A 5 -9.060 2.758 -0.027 1.00 33.44 H new ATOM 0 HD11 ILE A 5 -13.901 3.254 0.180 1.00 14.03 H new ATOM 0 HD12 ILE A 5 -13.453 1.537 0.051 1.00 14.03 H new ATOM 0 HD13 ILE A 5 -13.446 2.342 1.639 1.00 14.03 H new ATOM 76 N VAL A 6 -9.744 -1.191 1.372 1.00 70.11 N ATOM 77 CA VAL A 6 -8.678 -2.090 1.834 1.00 14.32 C ATOM 78 C VAL A 6 -8.203 -3.021 0.703 1.00 1.12 C ATOM 79 O VAL A 6 -7.006 -3.093 0.403 1.00 13.12 O ATOM 80 CB VAL A 6 -9.144 -2.945 3.040 1.00 35.40 C ATOM 81 CG1 VAL A 6 -8.006 -3.824 3.563 1.00 11.12 C ATOM 82 CG2 VAL A 6 -9.699 -2.051 4.150 1.00 33.21 C ATOM 0 H VAL A 6 -10.627 -1.296 1.872 1.00 70.11 H new ATOM 0 HA VAL A 6 -7.846 -1.459 2.148 1.00 14.32 H new ATOM 0 HB VAL A 6 -9.943 -3.604 2.700 1.00 35.40 H new ATOM 0 HG11 VAL A 6 -8.361 -4.413 4.409 1.00 11.12 H new ATOM 0 HG12 VAL A 6 -7.669 -4.493 2.771 1.00 11.12 H new ATOM 0 HG13 VAL A 6 -7.176 -3.193 3.882 1.00 11.12 H new ATOM 0 HG21 VAL A 6 -10.021 -2.669 4.988 1.00 33.21 H new ATOM 0 HG22 VAL A 6 -8.923 -1.362 4.484 1.00 33.21 H new ATOM 0 HG23 VAL A 6 -10.549 -1.484 3.770 1.00 33.21 H new ATOM 92 N THR A 7 -9.147 -3.721 0.076 1.00 34.22 N ATOM 93 CA THR A 7 -8.835 -4.606 -1.058 1.00 5.53 C ATOM 94 C THR A 7 -8.212 -3.816 -2.221 1.00 3.24 C ATOM 95 O THR A 7 -7.316 -4.307 -2.917 1.00 71.34 O ATOM 96 CB THR A 7 -10.096 -5.353 -1.569 1.00 25.41 C ATOM 97 OG1 THR A 7 -10.711 -6.072 -0.487 1.00 61.42 O ATOM 98 CG2 THR A 7 -9.750 -6.330 -2.692 1.00 22.44 C ATOM 0 H THR A 7 -10.135 -3.696 0.330 1.00 34.22 H new ATOM 0 HA THR A 7 -8.117 -5.341 -0.693 1.00 5.53 H new ATOM 0 HB THR A 7 -10.788 -4.608 -1.962 1.00 25.41 H new ATOM 0 HG1 THR A 7 -11.507 -6.540 -0.816 1.00 61.42 H new ATOM 0 HG21 THR A 7 -10.656 -6.836 -3.026 1.00 22.44 H new ATOM 0 HG22 THR A 7 -9.310 -5.784 -3.527 1.00 22.44 H new ATOM 0 HG23 THR A 7 -9.037 -7.068 -2.325 1.00 22.44 H new ATOM 106 N LYS A 8 -8.685 -2.586 -2.417 1.00 73.44 N ATOM 107 CA LYS A 8 -8.128 -1.695 -3.440 1.00 45.03 C ATOM 108 C LYS A 8 -6.639 -1.422 -3.185 1.00 43.15 C ATOM 109 O LYS A 8 -5.816 -1.552 -4.090 1.00 41.11 O ATOM 110 CB LYS A 8 -8.901 -0.367 -3.489 1.00 34.44 C ATOM 111 CG LYS A 8 -8.333 0.635 -4.495 1.00 13.54 C ATOM 112 CD LYS A 8 -9.149 1.922 -4.556 1.00 65.22 C ATOM 113 CE LYS A 8 -8.582 2.907 -5.576 1.00 31.33 C ATOM 114 NZ LYS A 8 -8.541 2.336 -6.952 1.00 20.43 N ATOM 0 H LYS A 8 -9.453 -2.181 -1.882 1.00 73.44 H new ATOM 0 HA LYS A 8 -8.229 -2.197 -4.402 1.00 45.03 H new ATOM 0 HB2 LYS A 8 -9.942 -0.571 -3.740 1.00 34.44 H new ATOM 0 HB3 LYS A 8 -8.895 0.084 -2.497 1.00 34.44 H new ATOM 0 HG2 LYS A 8 -7.304 0.873 -4.226 1.00 13.54 H new ATOM 0 HG3 LYS A 8 -8.306 0.178 -5.484 1.00 13.54 H new ATOM 0 HD2 LYS A 8 -10.181 1.686 -4.814 1.00 65.22 H new ATOM 0 HD3 LYS A 8 -9.166 2.388 -3.571 1.00 65.22 H new ATOM 0 HE2 LYS A 8 -9.188 3.813 -5.579 1.00 31.33 H new ATOM 0 HE3 LYS A 8 -7.575 3.198 -5.276 1.00 31.33 H new ATOM 0 HZ1 LYS A 8 -8.362 3.097 -7.638 1.00 20.43 H new ATOM 0 HZ2 LYS A 8 -7.780 1.629 -7.012 1.00 20.43 H new ATOM 0 HZ3 LYS A 8 -9.452 1.883 -7.167 1.00 20.43 H new ATOM 128 N ILE A 9 -6.299 -1.057 -1.949 1.00 0.42 N ATOM 129 CA ILE A 9 -4.905 -0.781 -1.577 1.00 64.33 C ATOM 130 C ILE A 9 -4.007 -2.010 -1.803 1.00 41.22 C ATOM 131 O ILE A 9 -2.897 -1.891 -2.328 1.00 44.13 O ATOM 132 CB ILE A 9 -4.800 -0.313 -0.102 1.00 32.13 C ATOM 133 CG1 ILE A 9 -5.590 0.996 0.090 1.00 42.43 C ATOM 134 CG2 ILE A 9 -3.337 -0.132 0.311 1.00 14.22 C ATOM 135 CD1 ILE A 9 -5.588 1.515 1.511 1.00 70.44 C ATOM 0 H ILE A 9 -6.967 -0.945 -1.186 1.00 0.42 H new ATOM 0 HA ILE A 9 -4.555 0.023 -2.224 1.00 64.33 H new ATOM 0 HB ILE A 9 -5.233 -1.081 0.540 1.00 32.13 H new ATOM 0 HG12 ILE A 9 -5.171 1.760 -0.565 1.00 42.43 H new ATOM 0 HG13 ILE A 9 -6.621 0.835 -0.225 1.00 42.43 H new ATOM 0 HG21 ILE A 9 -3.290 0.197 1.349 1.00 14.22 H new ATOM 0 HG22 ILE A 9 -2.809 -1.080 0.206 1.00 14.22 H new ATOM 0 HG23 ILE A 9 -2.869 0.617 -0.328 1.00 14.22 H new ATOM 0 HD11 ILE A 9 -6.165 2.438 1.562 1.00 70.44 H new ATOM 0 HD12 ILE A 9 -6.035 0.771 2.171 1.00 70.44 H new ATOM 0 HD13 ILE A 9 -4.563 1.710 1.826 1.00 70.44 H new ATOM 147 N ILE A 10 -4.497 -3.190 -1.422 1.00 42.53 N ATOM 148 CA ILE A 10 -3.788 -4.446 -1.703 1.00 72.20 C ATOM 149 C ILE A 10 -3.551 -4.607 -3.217 1.00 72.14 C ATOM 150 O ILE A 10 -2.460 -4.977 -3.660 1.00 21.24 O ATOM 151 CB ILE A 10 -4.577 -5.675 -1.171 1.00 50.05 C ATOM 152 CG1 ILE A 10 -4.807 -5.557 0.346 1.00 41.45 C ATOM 153 CG2 ILE A 10 -3.843 -6.976 -1.503 1.00 1.12 C ATOM 154 CD1 ILE A 10 -5.643 -6.677 0.930 1.00 73.20 C ATOM 0 H ILE A 10 -5.377 -3.306 -0.920 1.00 42.53 H new ATOM 0 HA ILE A 10 -2.829 -4.400 -1.188 1.00 72.20 H new ATOM 0 HB ILE A 10 -5.548 -5.695 -1.665 1.00 50.05 H new ATOM 0 HG12 ILE A 10 -3.840 -5.538 0.850 1.00 41.45 H new ATOM 0 HG13 ILE A 10 -5.295 -4.605 0.556 1.00 41.45 H new ATOM 0 HG21 ILE A 10 -4.413 -7.823 -1.121 1.00 1.12 H new ATOM 0 HG22 ILE A 10 -3.736 -7.068 -2.584 1.00 1.12 H new ATOM 0 HG23 ILE A 10 -2.856 -6.965 -1.041 1.00 1.12 H new ATOM 0 HD11 ILE A 10 -5.760 -6.522 2.003 1.00 73.20 H new ATOM 0 HD12 ILE A 10 -6.624 -6.684 0.455 1.00 73.20 H new ATOM 0 HD13 ILE A 10 -5.147 -7.631 0.753 1.00 73.20 H new ATOM 166 N SER A 11 -4.583 -4.302 -4.003 1.00 73.24 N ATOM 167 CA SER A 11 -4.492 -4.344 -5.471 1.00 0.42 C ATOM 168 C SER A 11 -3.526 -3.276 -6.009 1.00 51.24 C ATOM 169 O SER A 11 -2.886 -3.476 -7.037 1.00 53.12 O ATOM 170 CB SER A 11 -5.881 -4.154 -6.099 1.00 54.13 C ATOM 171 OG SER A 11 -6.790 -5.163 -5.668 1.00 25.41 O ATOM 0 H SER A 11 -5.498 -4.021 -3.650 1.00 73.24 H new ATOM 0 HA SER A 11 -4.102 -5.323 -5.747 1.00 0.42 H new ATOM 0 HB2 SER A 11 -6.272 -3.172 -5.831 1.00 54.13 H new ATOM 0 HB3 SER A 11 -5.797 -4.178 -7.185 1.00 54.13 H new ATOM 0 HG SER A 11 -7.051 -4.993 -4.739 1.00 25.41 H new ATOM 177 N ILE A 12 -3.421 -2.148 -5.303 1.00 21.53 N ATOM 178 CA ILE A 12 -2.494 -1.073 -5.683 1.00 73.21 C ATOM 179 C ILE A 12 -1.033 -1.516 -5.526 1.00 32.24 C ATOM 180 O ILE A 12 -0.216 -1.313 -6.424 1.00 35.55 O ATOM 181 CB ILE A 12 -2.735 0.208 -4.845 1.00 20.13 C ATOM 182 CG1 ILE A 12 -4.128 0.785 -5.146 1.00 53.23 C ATOM 183 CG2 ILE A 12 -1.645 1.249 -5.113 1.00 73.10 C ATOM 184 CD1 ILE A 12 -4.513 1.942 -4.255 1.00 71.31 C ATOM 0 H ILE A 12 -3.966 -1.953 -4.463 1.00 21.53 H new ATOM 0 HA ILE A 12 -2.687 -0.848 -6.732 1.00 73.21 H new ATOM 0 HB ILE A 12 -2.690 -0.057 -3.789 1.00 20.13 H new ATOM 0 HG12 ILE A 12 -4.159 1.113 -6.185 1.00 53.23 H new ATOM 0 HG13 ILE A 12 -4.870 -0.006 -5.039 1.00 53.23 H new ATOM 0 HG21 ILE A 12 -1.836 2.139 -4.513 1.00 73.10 H new ATOM 0 HG22 ILE A 12 -0.673 0.834 -4.847 1.00 73.10 H new ATOM 0 HG23 ILE A 12 -1.649 1.516 -6.170 1.00 73.10 H new ATOM 0 HD11 ILE A 12 -5.508 2.295 -4.527 1.00 71.31 H new ATOM 0 HD12 ILE A 12 -4.516 1.615 -3.215 1.00 71.31 H new ATOM 0 HD13 ILE A 12 -3.794 2.752 -4.379 1.00 71.31 H new ATOM 196 N VAL A 13 -0.705 -2.115 -4.380 1.00 74.23 N ATOM 197 CA VAL A 13 0.641 -2.655 -4.165 1.00 73.44 C ATOM 198 C VAL A 13 0.960 -3.733 -5.211 1.00 31.13 C ATOM 199 O VAL A 13 2.040 -3.739 -5.802 1.00 43.10 O ATOM 200 CB VAL A 13 0.808 -3.251 -2.744 1.00 14.34 C ATOM 201 CG1 VAL A 13 2.234 -3.762 -2.532 1.00 3.44 C ATOM 202 CG2 VAL A 13 0.437 -2.217 -1.680 1.00 73.51 C ATOM 0 H VAL A 13 -1.343 -2.238 -3.594 1.00 74.23 H new ATOM 0 HA VAL A 13 1.338 -1.824 -4.268 1.00 73.44 H new ATOM 0 HB VAL A 13 0.129 -4.098 -2.648 1.00 14.34 H new ATOM 0 HG11 VAL A 13 2.327 -4.176 -1.528 1.00 3.44 H new ATOM 0 HG12 VAL A 13 2.456 -4.537 -3.266 1.00 3.44 H new ATOM 0 HG13 VAL A 13 2.937 -2.938 -2.651 1.00 3.44 H new ATOM 0 HG21 VAL A 13 0.561 -2.654 -0.689 1.00 73.51 H new ATOM 0 HG22 VAL A 13 1.086 -1.347 -1.776 1.00 73.51 H new ATOM 0 HG23 VAL A 13 -0.601 -1.912 -1.815 1.00 73.51 H new ATOM 212 N GLN A 14 -0.002 -4.632 -5.439 1.00 33.22 N ATOM 213 CA GLN A 14 0.106 -5.646 -6.500 1.00 54.52 C ATOM 214 C GLN A 14 0.380 -4.981 -7.859 1.00 43.02 C ATOM 215 O GLN A 14 1.282 -5.383 -8.594 1.00 45.13 O ATOM 216 CB GLN A 14 -1.197 -6.464 -6.572 1.00 32.22 C ATOM 217 CG GLN A 14 -1.185 -7.601 -7.597 1.00 52.55 C ATOM 218 CD GLN A 14 -0.272 -8.761 -7.222 1.00 62.02 C ATOM 219 OE1 GLN A 14 0.292 -9.422 -8.085 1.00 23.34 O ATOM 220 NE2 GLN A 14 -0.131 -9.035 -5.940 1.00 65.55 N ATOM 0 H GLN A 14 -0.868 -4.681 -4.903 1.00 33.22 H new ATOM 0 HA GLN A 14 0.938 -6.309 -6.265 1.00 54.52 H new ATOM 0 HB2 GLN A 14 -1.401 -6.884 -5.587 1.00 32.22 H new ATOM 0 HB3 GLN A 14 -2.020 -5.790 -6.808 1.00 32.22 H new ATOM 0 HG2 GLN A 14 -2.201 -7.976 -7.720 1.00 52.55 H new ATOM 0 HG3 GLN A 14 -0.873 -7.203 -8.563 1.00 52.55 H new ATOM 0 HE21 GLN A 14 -0.612 -8.468 -5.241 1.00 65.55 H new ATOM 0 HE22 GLN A 14 0.459 -9.814 -5.647 1.00 65.55 H new ATOM 229 N GLU A 15 -0.406 -3.952 -8.169 1.00 23.24 N ATOM 230 CA GLU A 15 -0.255 -3.188 -9.409 1.00 43.31 C ATOM 231 C GLU A 15 1.158 -2.598 -9.537 1.00 22.43 C ATOM 232 O GLU A 15 1.921 -2.980 -10.424 1.00 4.05 O ATOM 233 CB GLU A 15 -1.289 -2.053 -9.451 1.00 23.02 C ATOM 234 CG GLU A 15 -1.243 -1.214 -10.729 1.00 75.13 C ATOM 235 CD GLU A 15 -2.082 0.056 -10.635 1.00 35.21 C ATOM 236 OE1 GLU A 15 -3.306 -0.009 -10.876 1.00 3.14 O ATOM 237 OE2 GLU A 15 -1.518 1.127 -10.329 1.00 0.31 O ATOM 0 H GLU A 15 -1.164 -3.624 -7.571 1.00 23.24 H new ATOM 0 HA GLU A 15 -0.417 -3.870 -10.244 1.00 43.31 H new ATOM 0 HB2 GLU A 15 -2.286 -2.480 -9.345 1.00 23.02 H new ATOM 0 HB3 GLU A 15 -1.130 -1.399 -8.594 1.00 23.02 H new ATOM 0 HG2 GLU A 15 -0.209 -0.945 -10.944 1.00 75.13 H new ATOM 0 HG3 GLU A 15 -1.597 -1.816 -11.566 1.00 75.13 H new ATOM 244 N ARG A 16 1.500 -1.673 -8.639 1.00 72.34 N ATOM 245 CA ARG A 16 2.805 -0.994 -8.665 1.00 53.43 C ATOM 246 C ARG A 16 3.971 -1.994 -8.736 1.00 34.20 C ATOM 247 O ARG A 16 4.836 -1.895 -9.608 1.00 65.33 O ATOM 248 CB ARG A 16 2.976 -0.113 -7.418 1.00 22.40 C ATOM 249 CG ARG A 16 1.918 0.974 -7.251 1.00 64.02 C ATOM 250 CD ARG A 16 1.867 1.926 -8.445 1.00 22.40 C ATOM 251 NE ARG A 16 1.200 3.184 -8.110 1.00 13.54 N ATOM 252 CZ ARG A 16 0.525 3.912 -8.958 1.00 54.11 C ATOM 253 NH1 ARG A 16 0.266 3.475 -10.149 1.00 20.33 N ATOM 254 NH2 ARG A 16 0.078 5.068 -8.589 1.00 62.20 N ATOM 0 H ARG A 16 0.890 -1.373 -7.879 1.00 72.34 H new ATOM 0 HA ARG A 16 2.825 -0.377 -9.563 1.00 53.43 H new ATOM 0 HB2 ARG A 16 2.963 -0.752 -6.535 1.00 22.40 H new ATOM 0 HB3 ARG A 16 3.958 0.358 -7.456 1.00 22.40 H new ATOM 0 HG2 ARG A 16 0.941 0.509 -7.119 1.00 64.02 H new ATOM 0 HG3 ARG A 16 2.126 1.543 -6.345 1.00 64.02 H new ATOM 0 HD2 ARG A 16 2.881 2.133 -8.788 1.00 22.40 H new ATOM 0 HD3 ARG A 16 1.342 1.445 -9.271 1.00 22.40 H new ATOM 0 HE ARG A 16 1.267 3.515 -7.148 1.00 13.54 H new ATOM 0 HH11 ARG A 16 0.590 2.551 -10.435 1.00 20.33 H new ATOM 0 HH12 ARG A 16 -0.262 4.055 -10.801 1.00 20.33 H new ATOM 0 HH21 ARG A 16 0.254 5.404 -7.642 1.00 62.20 H new ATOM 0 HH22 ARG A 16 -0.450 5.644 -9.245 1.00 62.20 H new ATOM 268 N GLN A 17 3.968 -2.963 -7.824 1.00 42.53 N ATOM 269 CA GLN A 17 5.036 -3.966 -7.741 1.00 50.13 C ATOM 270 C GLN A 17 5.195 -4.735 -9.067 1.00 73.14 C ATOM 271 O GLN A 17 6.306 -5.088 -9.464 1.00 34.34 O ATOM 272 CB GLN A 17 4.736 -4.928 -6.583 1.00 4.43 C ATOM 273 CG GLN A 17 5.837 -5.942 -6.292 1.00 12.43 C ATOM 274 CD GLN A 17 5.573 -6.741 -5.023 1.00 63.00 C ATOM 275 OE1 GLN A 17 4.976 -6.246 -4.072 1.00 54.13 O ATOM 276 NE2 GLN A 17 6.013 -7.980 -4.995 1.00 61.25 N ATOM 0 H GLN A 17 3.234 -3.078 -7.126 1.00 42.53 H new ATOM 0 HA GLN A 17 5.981 -3.456 -7.554 1.00 50.13 H new ATOM 0 HB2 GLN A 17 4.553 -4.343 -5.682 1.00 4.43 H new ATOM 0 HB3 GLN A 17 3.815 -5.467 -6.806 1.00 4.43 H new ATOM 0 HG2 GLN A 17 5.929 -6.626 -7.136 1.00 12.43 H new ATOM 0 HG3 GLN A 17 6.790 -5.422 -6.198 1.00 12.43 H new ATOM 0 HE21 GLN A 17 6.506 -8.364 -5.801 1.00 61.25 H new ATOM 0 HE22 GLN A 17 5.861 -8.557 -4.167 1.00 61.25 H new ATOM 285 N ASN A 18 4.079 -4.979 -9.757 1.00 61.31 N ATOM 286 CA ASN A 18 4.107 -5.647 -11.065 1.00 44.43 C ATOM 287 C ASN A 18 4.451 -4.671 -12.205 1.00 53.44 C ATOM 288 O ASN A 18 4.981 -5.083 -13.241 1.00 74.02 O ATOM 289 CB ASN A 18 2.761 -6.327 -11.341 1.00 50.41 C ATOM 290 CG ASN A 18 2.519 -7.518 -10.434 1.00 34.34 C ATOM 291 OD1 ASN A 18 3.450 -8.187 -9.999 1.00 24.13 O ATOM 292 ND2 ASN A 18 1.266 -7.805 -10.151 1.00 2.51 N ATOM 0 H ASN A 18 3.145 -4.726 -9.435 1.00 61.31 H new ATOM 0 HA ASN A 18 4.894 -6.401 -11.030 1.00 44.43 H new ATOM 0 HB2 ASN A 18 1.957 -5.603 -11.208 1.00 50.41 H new ATOM 0 HB3 ASN A 18 2.728 -6.653 -12.381 1.00 50.41 H new ATOM 0 HD21 ASN A 18 1.048 -8.603 -9.555 1.00 2.51 H new ATOM 0 HD22 ASN A 18 0.513 -7.229 -10.528 1.00 2.51 H new ATOM 299 N MET A 19 4.147 -3.387 -12.021 1.00 10.40 N ATOM 300 CA MET A 19 4.462 -2.364 -13.029 1.00 72.12 C ATOM 301 C MET A 19 5.973 -2.102 -13.095 1.00 23.03 C ATOM 302 O MET A 19 6.600 -2.272 -14.146 1.00 64.42 O ATOM 303 CB MET A 19 3.718 -1.054 -12.732 1.00 42.31 C ATOM 304 CG MET A 19 2.202 -1.160 -12.842 1.00 53.54 C ATOM 305 SD MET A 19 1.656 -1.697 -14.477 1.00 30.22 S ATOM 306 CE MET A 19 -0.128 -1.639 -14.283 1.00 25.44 C ATOM 0 H MET A 19 3.684 -3.026 -11.187 1.00 10.40 H new ATOM 0 HA MET A 19 4.132 -2.743 -13.996 1.00 72.12 H new ATOM 0 HB2 MET A 19 3.976 -0.722 -11.726 1.00 42.31 H new ATOM 0 HB3 MET A 19 4.069 -0.286 -13.421 1.00 42.31 H new ATOM 0 HG2 MET A 19 1.836 -1.862 -12.093 1.00 53.54 H new ATOM 0 HG3 MET A 19 1.757 -0.191 -12.615 1.00 53.54 H new ATOM 0 HE1 MET A 19 -0.605 -1.894 -15.229 1.00 25.44 H new ATOM 0 HE2 MET A 19 -0.434 -2.353 -13.518 1.00 25.44 H new ATOM 0 HE3 MET A 19 -0.429 -0.635 -13.983 1.00 25.44 H new ATOM 316 N ASP A 20 6.557 -1.690 -11.970 1.00 32.31 N ATOM 317 CA ASP A 20 7.996 -1.426 -11.897 1.00 34.12 C ATOM 318 C ASP A 20 8.802 -2.735 -11.878 1.00 0.43 C ATOM 319 O ASP A 20 9.947 -2.775 -12.339 1.00 64.12 O ATOM 320 CB ASP A 20 8.319 -0.582 -10.662 1.00 45.25 C ATOM 321 CG ASP A 20 7.669 0.791 -10.721 1.00 43.52 C ATOM 322 OD1 ASP A 20 8.226 1.688 -11.388 1.00 75.24 O ATOM 323 OD2 ASP A 20 6.599 0.982 -10.109 1.00 44.22 O ATOM 0 H ASP A 20 6.056 -1.531 -11.096 1.00 32.31 H new ATOM 0 HA ASP A 20 8.282 -0.869 -12.789 1.00 34.12 H new ATOM 0 HB2 ASP A 20 7.980 -1.105 -9.768 1.00 45.25 H new ATOM 0 HB3 ASP A 20 9.399 -0.468 -10.574 1.00 45.25 H new ATOM 328 N ASP A 21 8.192 -3.792 -11.330 1.00 33.03 N ATOM 329 CA ASP A 21 8.756 -5.150 -11.360 1.00 33.42 C ATOM 330 C ASP A 21 10.013 -5.288 -10.476 1.00 31.32 C ATOM 331 O ASP A 21 9.970 -5.894 -9.403 1.00 34.20 O ATOM 332 CB ASP A 21 9.059 -5.557 -12.809 1.00 65.14 C ATOM 333 CG ASP A 21 9.544 -6.988 -12.926 1.00 72.15 C ATOM 334 OD1 ASP A 21 8.738 -7.910 -12.705 1.00 44.25 O ATOM 335 OD2 ASP A 21 10.735 -7.199 -13.229 1.00 13.50 O ATOM 0 H ASP A 21 7.293 -3.732 -10.852 1.00 33.03 H new ATOM 0 HA ASP A 21 8.009 -5.826 -10.944 1.00 33.42 H new ATOM 0 HB2 ASP A 21 8.160 -5.432 -13.413 1.00 65.14 H new ATOM 0 HB3 ASP A 21 9.814 -4.887 -13.220 1.00 65.14 H new ATOM 340 N GLY A 22 11.122 -4.710 -10.921 1.00 25.31 N ATOM 341 CA GLY A 22 12.381 -4.826 -10.190 1.00 54.02 C ATOM 342 C GLY A 22 12.548 -3.761 -9.109 1.00 51.13 C ATOM 343 O GLY A 22 13.640 -3.215 -8.925 1.00 13.34 O ATOM 0 H GLY A 22 11.177 -4.160 -11.778 1.00 25.31 H new ATOM 0 HA2 GLY A 22 12.438 -5.813 -9.731 1.00 54.02 H new ATOM 0 HA3 GLY A 22 13.210 -4.754 -10.894 1.00 54.02 H new ATOM 347 N ALA A 23 11.470 -3.477 -8.379 1.00 54.51 N ATOM 348 CA ALA A 23 11.483 -2.430 -7.354 1.00 44.12 C ATOM 349 C ALA A 23 10.341 -2.599 -6.336 1.00 30.33 C ATOM 350 O ALA A 23 9.223 -2.968 -6.697 1.00 12.11 O ATOM 351 CB ALA A 23 11.393 -1.055 -8.013 1.00 73.54 C ATOM 0 H ALA A 23 10.575 -3.957 -8.477 1.00 54.51 H new ATOM 0 HA ALA A 23 12.423 -2.518 -6.809 1.00 44.12 H new ATOM 0 HB1 ALA A 23 11.403 -0.282 -7.245 1.00 73.54 H new ATOM 0 HB2 ALA A 23 12.244 -0.915 -8.680 1.00 73.54 H new ATOM 0 HB3 ALA A 23 10.468 -0.986 -8.585 1.00 73.54 H new ATOM 357 N PRO A 24 10.619 -2.350 -5.040 1.00 15.43 N ATOM 358 CA PRO A 24 9.577 -2.312 -4.000 1.00 33.44 C ATOM 359 C PRO A 24 8.679 -1.065 -4.110 1.00 71.21 C ATOM 360 O PRO A 24 9.112 -0.013 -4.580 1.00 23.34 O ATOM 361 CB PRO A 24 10.383 -2.286 -2.692 1.00 63.30 C ATOM 362 CG PRO A 24 11.699 -1.689 -3.068 1.00 33.51 C ATOM 363 CD PRO A 24 11.968 -2.119 -4.486 1.00 11.04 C ATOM 0 HA PRO A 24 8.892 -3.156 -4.078 1.00 33.44 H new ATOM 0 HB2 PRO A 24 9.881 -1.690 -1.930 1.00 63.30 H new ATOM 0 HB3 PRO A 24 10.506 -3.289 -2.283 1.00 63.30 H new ATOM 0 HG2 PRO A 24 11.669 -0.602 -2.990 1.00 33.51 H new ATOM 0 HG3 PRO A 24 12.488 -2.035 -2.400 1.00 33.51 H new ATOM 0 HD2 PRO A 24 12.504 -1.351 -5.043 1.00 11.04 H new ATOM 0 HD3 PRO A 24 12.577 -3.023 -4.522 1.00 11.04 H new ATOM 371 N VAL A 25 7.433 -1.187 -3.657 1.00 23.40 N ATOM 372 CA VAL A 25 6.458 -0.094 -3.751 1.00 11.43 C ATOM 373 C VAL A 25 6.654 0.935 -2.620 1.00 65.04 C ATOM 374 O VAL A 25 7.115 0.596 -1.529 1.00 2.32 O ATOM 375 CB VAL A 25 5.009 -0.646 -3.697 1.00 63.43 C ATOM 376 CG1 VAL A 25 3.996 0.446 -4.024 1.00 31.03 C ATOM 377 CG2 VAL A 25 4.850 -1.837 -4.637 1.00 52.53 C ATOM 0 H VAL A 25 7.070 -2.034 -3.219 1.00 23.40 H new ATOM 0 HA VAL A 25 6.622 0.403 -4.707 1.00 11.43 H new ATOM 0 HB VAL A 25 4.815 -0.988 -2.680 1.00 63.43 H new ATOM 0 HG11 VAL A 25 2.988 0.033 -3.979 1.00 31.03 H new ATOM 0 HG12 VAL A 25 4.088 1.256 -3.301 1.00 31.03 H new ATOM 0 HG13 VAL A 25 4.186 0.831 -5.026 1.00 31.03 H new ATOM 0 HG21 VAL A 25 3.827 -2.209 -4.584 1.00 52.53 H new ATOM 0 HG22 VAL A 25 5.070 -1.526 -5.658 1.00 52.53 H new ATOM 0 HG23 VAL A 25 5.539 -2.628 -4.342 1.00 52.53 H new ATOM 387 N LYS A 26 6.313 2.195 -2.889 1.00 53.03 N ATOM 388 CA LYS A 26 6.462 3.269 -1.898 1.00 52.43 C ATOM 389 C LYS A 26 5.088 3.788 -1.444 1.00 74.34 C ATOM 390 O LYS A 26 4.128 3.781 -2.214 1.00 43.30 O ATOM 391 CB LYS A 26 7.281 4.445 -2.469 1.00 44.52 C ATOM 392 CG LYS A 26 8.681 4.087 -2.976 1.00 72.50 C ATOM 393 CD LYS A 26 8.643 3.275 -4.271 1.00 64.43 C ATOM 394 CE LYS A 26 10.023 3.141 -4.903 1.00 23.23 C ATOM 395 NZ LYS A 26 10.573 4.461 -5.305 1.00 64.12 N ATOM 0 H LYS A 26 5.931 2.501 -3.784 1.00 53.03 H new ATOM 0 HA LYS A 26 6.992 2.848 -1.043 1.00 52.43 H new ATOM 0 HB2 LYS A 26 6.719 4.892 -3.289 1.00 44.52 H new ATOM 0 HB3 LYS A 26 7.377 5.207 -1.696 1.00 44.52 H new ATOM 0 HG2 LYS A 26 9.250 5.002 -3.141 1.00 72.50 H new ATOM 0 HG3 LYS A 26 9.208 3.518 -2.209 1.00 72.50 H new ATOM 0 HD2 LYS A 26 8.241 2.283 -4.065 1.00 64.43 H new ATOM 0 HD3 LYS A 26 7.965 3.753 -4.978 1.00 64.43 H new ATOM 0 HE2 LYS A 26 10.702 2.664 -4.197 1.00 23.23 H new ATOM 0 HE3 LYS A 26 9.962 2.491 -5.776 1.00 23.23 H new ATOM 0 HZ1 LYS A 26 11.334 4.323 -6.001 1.00 64.12 H new ATOM 0 HZ2 LYS A 26 9.818 5.038 -5.728 1.00 64.12 H new ATOM 0 HZ3 LYS A 26 10.953 4.948 -4.468 1.00 64.12 H new ATOM 409 N THR A 27 5.003 4.268 -0.201 1.00 61.02 N ATOM 410 CA THR A 27 3.735 4.793 0.344 1.00 33.44 C ATOM 411 C THR A 27 3.157 5.909 -0.546 1.00 24.15 C ATOM 412 O THR A 27 1.938 6.066 -0.658 1.00 20.44 O ATOM 413 CB THR A 27 3.915 5.346 1.787 1.00 64.22 C ATOM 414 OG1 THR A 27 4.427 4.320 2.655 1.00 62.41 O ATOM 415 CG2 THR A 27 2.595 5.874 2.354 1.00 43.53 C ATOM 0 H THR A 27 5.788 4.307 0.449 1.00 61.02 H new ATOM 0 HA THR A 27 3.041 3.953 0.367 1.00 33.44 H new ATOM 0 HB THR A 27 4.625 6.172 1.734 1.00 64.22 H new ATOM 0 HG1 THR A 27 4.407 3.458 2.190 1.00 62.41 H new ATOM 0 HG21 THR A 27 2.758 6.252 3.363 1.00 43.53 H new ATOM 0 HG22 THR A 27 2.223 6.679 1.720 1.00 43.53 H new ATOM 0 HG23 THR A 27 1.863 5.067 2.383 1.00 43.53 H new ATOM 423 N ARG A 28 4.045 6.668 -1.189 1.00 0.31 N ATOM 424 CA ARG A 28 3.641 7.791 -2.046 1.00 20.20 C ATOM 425 C ARG A 28 2.829 7.326 -3.269 1.00 54.51 C ATOM 426 O ARG A 28 1.682 7.741 -3.456 1.00 51.44 O ATOM 427 CB ARG A 28 4.873 8.581 -2.515 1.00 4.34 C ATOM 428 CG ARG A 28 5.788 9.036 -1.381 1.00 64.15 C ATOM 429 CD ARG A 28 6.915 9.931 -1.888 1.00 44.40 C ATOM 430 NE ARG A 28 7.624 9.342 -3.024 1.00 0.03 N ATOM 431 CZ ARG A 28 8.915 9.407 -3.202 1.00 41.14 C ATOM 432 NH1 ARG A 28 9.672 10.005 -2.344 1.00 72.02 N ATOM 433 NH2 ARG A 28 9.441 8.881 -4.255 1.00 53.22 N ATOM 0 H ARG A 28 5.054 6.527 -1.134 1.00 0.31 H new ATOM 0 HA ARG A 28 3.000 8.435 -1.444 1.00 20.20 H new ATOM 0 HB2 ARG A 28 5.447 7.963 -3.205 1.00 4.34 H new ATOM 0 HB3 ARG A 28 4.540 9.456 -3.073 1.00 4.34 H new ATOM 0 HG2 ARG A 28 5.203 9.575 -0.636 1.00 64.15 H new ATOM 0 HG3 ARG A 28 6.212 8.164 -0.884 1.00 64.15 H new ATOM 0 HD2 ARG A 28 6.505 10.898 -2.180 1.00 44.40 H new ATOM 0 HD3 ARG A 28 7.621 10.116 -1.078 1.00 44.40 H new ATOM 0 HE ARG A 28 7.072 8.847 -3.724 1.00 0.03 H new ATOM 0 HH11 ARG A 28 9.262 10.434 -1.514 1.00 72.02 H new ATOM 0 HH12 ARG A 28 10.680 10.048 -2.496 1.00 72.02 H new ATOM 0 HH21 ARG A 28 8.849 8.417 -4.944 1.00 53.22 H new ATOM 0 HH22 ARG A 28 10.450 8.929 -4.399 1.00 53.22 H new ATOM 447 N ASP A 29 3.421 6.467 -4.102 1.00 52.11 N ATOM 448 CA ASP A 29 2.744 5.989 -5.316 1.00 0.31 C ATOM 449 C ASP A 29 1.530 5.093 -5.004 1.00 74.21 C ATOM 450 O ASP A 29 0.650 4.922 -5.853 1.00 23.34 O ATOM 451 CB ASP A 29 3.727 5.284 -6.266 1.00 3.31 C ATOM 452 CG ASP A 29 4.872 4.597 -5.545 1.00 11.24 C ATOM 453 OD1 ASP A 29 5.859 5.292 -5.215 1.00 23.24 O ATOM 454 OD2 ASP A 29 4.799 3.375 -5.319 1.00 20.10 O ATOM 0 H ASP A 29 4.358 6.090 -3.963 1.00 52.11 H new ATOM 0 HA ASP A 29 2.358 6.873 -5.824 1.00 0.31 H new ATOM 0 HB2 ASP A 29 3.184 4.546 -6.857 1.00 3.31 H new ATOM 0 HB3 ASP A 29 4.134 6.015 -6.965 1.00 3.31 H new ATOM 459 N ILE A 30 1.473 4.525 -3.798 1.00 21.52 N ATOM 460 CA ILE A 30 0.266 3.820 -3.343 1.00 53.34 C ATOM 461 C ILE A 30 -0.888 4.815 -3.134 1.00 73.14 C ATOM 462 O ILE A 30 -1.992 4.629 -3.656 1.00 72.43 O ATOM 463 CB ILE A 30 0.509 3.032 -2.029 1.00 42.42 C ATOM 464 CG1 ILE A 30 1.622 1.996 -2.231 1.00 53.32 C ATOM 465 CG2 ILE A 30 -0.781 2.350 -1.567 1.00 72.34 C ATOM 466 CD1 ILE A 30 2.012 1.249 -0.970 1.00 4.24 C ATOM 0 H ILE A 30 2.238 4.537 -3.123 1.00 21.52 H new ATOM 0 HA ILE A 30 0.003 3.104 -4.122 1.00 53.34 H new ATOM 0 HB ILE A 30 0.822 3.733 -1.255 1.00 42.42 H new ATOM 0 HG12 ILE A 30 1.300 1.275 -2.982 1.00 53.32 H new ATOM 0 HG13 ILE A 30 2.503 2.499 -2.629 1.00 53.32 H new ATOM 0 HG21 ILE A 30 -0.592 1.802 -0.644 1.00 72.34 H new ATOM 0 HG22 ILE A 30 -1.548 3.104 -1.391 1.00 72.34 H new ATOM 0 HG23 ILE A 30 -1.122 1.658 -2.337 1.00 72.34 H new ATOM 0 HD11 ILE A 30 2.804 0.536 -1.200 1.00 4.24 H new ATOM 0 HD12 ILE A 30 2.367 1.958 -0.222 1.00 4.24 H new ATOM 0 HD13 ILE A 30 1.145 0.715 -0.581 1.00 4.24 H new ATOM 478 N ALA A 31 -0.616 5.880 -2.376 1.00 43.23 N ATOM 479 CA ALA A 31 -1.591 6.957 -2.168 1.00 33.30 C ATOM 480 C ALA A 31 -2.021 7.581 -3.502 1.00 41.22 C ATOM 481 O ALA A 31 -3.194 7.906 -3.703 1.00 51.11 O ATOM 482 CB ALA A 31 -1.008 8.023 -1.248 1.00 75.41 C ATOM 0 H ALA A 31 0.272 6.021 -1.895 1.00 43.23 H new ATOM 0 HA ALA A 31 -2.476 6.527 -1.698 1.00 33.30 H new ATOM 0 HB1 ALA A 31 -1.740 8.817 -1.101 1.00 75.41 H new ATOM 0 HB2 ALA A 31 -0.759 7.576 -0.285 1.00 75.41 H new ATOM 0 HB3 ALA A 31 -0.107 8.439 -1.699 1.00 75.41 H new ATOM 488 N ASP A 32 -1.054 7.737 -4.405 1.00 55.33 N ATOM 489 CA ASP A 32 -1.304 8.229 -5.763 1.00 61.31 C ATOM 490 C ASP A 32 -2.426 7.429 -6.458 1.00 62.33 C ATOM 491 O ASP A 32 -3.394 8.001 -6.955 1.00 22.51 O ATOM 492 CB ASP A 32 -0.003 8.147 -6.573 1.00 43.54 C ATOM 493 CG ASP A 32 -0.163 8.600 -8.012 1.00 70.03 C ATOM 494 OD1 ASP A 32 -0.089 9.818 -8.270 1.00 55.14 O ATOM 495 OD2 ASP A 32 -0.341 7.733 -8.895 1.00 1.52 O ATOM 0 H ASP A 32 -0.074 7.526 -4.218 1.00 55.33 H new ATOM 0 HA ASP A 32 -1.637 9.265 -5.704 1.00 61.31 H new ATOM 0 HB2 ASP A 32 0.758 8.760 -6.089 1.00 43.54 H new ATOM 0 HB3 ASP A 32 0.360 7.119 -6.561 1.00 43.54 H new ATOM 500 N ALA A 33 -2.292 6.100 -6.470 1.00 3.41 N ATOM 501 CA ALA A 33 -3.290 5.225 -7.103 1.00 21.53 C ATOM 502 C ALA A 33 -4.582 5.134 -6.274 1.00 63.14 C ATOM 503 O ALA A 33 -5.656 4.845 -6.804 1.00 31.11 O ATOM 504 CB ALA A 33 -2.703 3.836 -7.317 1.00 1.23 C ATOM 0 H ALA A 33 -1.505 5.605 -6.050 1.00 3.41 H new ATOM 0 HA ALA A 33 -3.550 5.662 -8.067 1.00 21.53 H new ATOM 0 HB1 ALA A 33 -3.449 3.194 -7.786 1.00 1.23 H new ATOM 0 HB2 ALA A 33 -1.827 3.907 -7.962 1.00 1.23 H new ATOM 0 HB3 ALA A 33 -2.412 3.412 -6.356 1.00 1.23 H new ATOM 510 N ALA A 34 -4.468 5.372 -4.970 1.00 24.44 N ATOM 511 CA ALA A 34 -5.622 5.325 -4.066 1.00 13.30 C ATOM 512 C ALA A 34 -6.434 6.628 -4.099 1.00 73.03 C ATOM 513 O ALA A 34 -7.622 6.635 -3.775 1.00 15.14 O ATOM 514 CB ALA A 34 -5.162 5.033 -2.641 1.00 41.34 C ATOM 0 H ALA A 34 -3.586 5.600 -4.511 1.00 24.44 H new ATOM 0 HA ALA A 34 -6.274 4.522 -4.411 1.00 13.30 H new ATOM 0 HB1 ALA A 34 -6.027 5.001 -1.979 1.00 41.34 H new ATOM 0 HB2 ALA A 34 -4.648 4.072 -2.614 1.00 41.34 H new ATOM 0 HB3 ALA A 34 -4.481 5.818 -2.310 1.00 41.34 H new ATOM 520 N GLY A 35 -5.786 7.726 -4.480 1.00 12.12 N ATOM 521 CA GLY A 35 -6.431 9.033 -4.439 1.00 34.41 C ATOM 522 C GLY A 35 -6.637 9.531 -3.011 1.00 2.34 C ATOM 523 O GLY A 35 -7.498 10.374 -2.751 1.00 10.13 O ATOM 0 H GLY A 35 -4.824 7.736 -4.818 1.00 12.12 H new ATOM 0 HA2 GLY A 35 -5.825 9.753 -4.989 1.00 34.41 H new ATOM 0 HA3 GLY A 35 -7.395 8.976 -4.945 1.00 34.41 H new ATOM 527 N LEU A 36 -5.827 9.014 -2.086 1.00 41.44 N ATOM 528 CA LEU A 36 -5.962 9.331 -0.659 1.00 42.34 C ATOM 529 C LEU A 36 -4.709 10.027 -0.109 1.00 14.11 C ATOM 530 O LEU A 36 -3.720 10.227 -0.820 1.00 3.55 O ATOM 531 CB LEU A 36 -6.230 8.048 0.146 1.00 53.44 C ATOM 532 CG LEU A 36 -7.522 7.294 -0.212 1.00 12.40 C ATOM 533 CD1 LEU A 36 -7.641 6.011 0.607 1.00 22.11 C ATOM 534 CD2 LEU A 36 -8.747 8.185 -0.006 1.00 44.13 C ATOM 0 H LEU A 36 -5.065 8.370 -2.299 1.00 41.44 H new ATOM 0 HA LEU A 36 -6.804 10.016 -0.555 1.00 42.34 H new ATOM 0 HB2 LEU A 36 -5.386 7.372 0.008 1.00 53.44 H new ATOM 0 HB3 LEU A 36 -6.263 8.305 1.205 1.00 53.44 H new ATOM 0 HG LEU A 36 -7.476 7.022 -1.267 1.00 12.40 H new ATOM 0 HD11 LEU A 36 -8.561 5.492 0.339 1.00 22.11 H new ATOM 0 HD12 LEU A 36 -6.787 5.366 0.399 1.00 22.11 H new ATOM 0 HD13 LEU A 36 -7.659 6.257 1.669 1.00 22.11 H new ATOM 0 HD21 LEU A 36 -9.648 7.630 -0.266 1.00 44.13 H new ATOM 0 HD22 LEU A 36 -8.800 8.495 1.038 1.00 44.13 H new ATOM 0 HD23 LEU A 36 -8.667 9.066 -0.643 1.00 44.13 H new ATOM 546 N SER A 37 -4.758 10.385 1.171 1.00 72.14 N ATOM 547 CA SER A 37 -3.632 11.042 1.846 1.00 15.42 C ATOM 548 C SER A 37 -2.587 10.023 2.321 1.00 20.12 C ATOM 549 O SER A 37 -2.929 8.892 2.676 1.00 52.35 O ATOM 550 CB SER A 37 -4.133 11.859 3.045 1.00 12.44 C ATOM 551 OG SER A 37 -5.114 12.812 2.650 1.00 33.32 O ATOM 0 H SER A 37 -5.570 10.232 1.769 1.00 72.14 H new ATOM 0 HA SER A 37 -3.159 11.706 1.123 1.00 15.42 H new ATOM 0 HB2 SER A 37 -4.555 11.188 3.793 1.00 12.44 H new ATOM 0 HB3 SER A 37 -3.293 12.372 3.514 1.00 12.44 H new ATOM 0 HG SER A 37 -5.415 13.316 3.435 1.00 33.32 H new ATOM 557 N ILE A 38 -1.321 10.443 2.350 1.00 5.14 N ATOM 558 CA ILE A 38 -0.208 9.573 2.764 1.00 41.34 C ATOM 559 C ILE A 38 -0.464 8.924 4.138 1.00 21.13 C ATOM 560 O ILE A 38 -0.193 7.739 4.339 1.00 4.31 O ATOM 561 CB ILE A 38 1.125 10.370 2.823 1.00 33.33 C ATOM 562 CG1 ILE A 38 1.451 10.989 1.451 1.00 43.12 C ATOM 563 CG2 ILE A 38 2.276 9.480 3.298 1.00 40.43 C ATOM 564 CD1 ILE A 38 1.650 9.970 0.347 1.00 21.32 C ATOM 0 H ILE A 38 -1.035 11.387 2.090 1.00 5.14 H new ATOM 0 HA ILE A 38 -0.133 8.785 2.015 1.00 41.34 H new ATOM 0 HB ILE A 38 1.001 11.178 3.544 1.00 33.33 H new ATOM 0 HG12 ILE A 38 0.644 11.664 1.167 1.00 43.12 H new ATOM 0 HG13 ILE A 38 2.354 11.593 1.541 1.00 43.12 H new ATOM 0 HG21 ILE A 38 3.197 10.062 3.330 1.00 40.43 H new ATOM 0 HG22 ILE A 38 2.053 9.098 4.294 1.00 40.43 H new ATOM 0 HG23 ILE A 38 2.399 8.645 2.608 1.00 40.43 H new ATOM 0 HD11 ILE A 38 1.876 10.485 -0.587 1.00 21.32 H new ATOM 0 HD12 ILE A 38 2.477 9.309 0.606 1.00 21.32 H new ATOM 0 HD13 ILE A 38 0.740 9.382 0.226 1.00 21.32 H new ATOM 576 N TYR A 39 -0.994 9.714 5.071 1.00 63.45 N ATOM 577 CA TYR A 39 -1.266 9.250 6.438 1.00 12.50 C ATOM 578 C TYR A 39 -2.266 8.081 6.452 1.00 41.40 C ATOM 579 O TYR A 39 -1.939 6.990 6.923 1.00 61.34 O ATOM 580 CB TYR A 39 -1.794 10.421 7.281 1.00 40.22 C ATOM 581 CG TYR A 39 -1.868 10.139 8.770 1.00 1.34 C ATOM 582 CD1 TYR A 39 -0.708 10.001 9.524 1.00 53.44 C ATOM 583 CD2 TYR A 39 -3.092 10.020 9.421 1.00 74.12 C ATOM 584 CE1 TYR A 39 -0.765 9.753 10.880 1.00 60.15 C ATOM 585 CE2 TYR A 39 -3.155 9.776 10.781 1.00 35.42 C ATOM 586 CZ TYR A 39 -1.988 9.642 11.505 1.00 12.55 C ATOM 587 OH TYR A 39 -2.042 9.411 12.861 1.00 22.22 O ATOM 0 H TYR A 39 -1.247 10.688 4.906 1.00 63.45 H new ATOM 0 HA TYR A 39 -0.334 8.883 6.868 1.00 12.50 H new ATOM 0 HB2 TYR A 39 -1.153 11.287 7.119 1.00 40.22 H new ATOM 0 HB3 TYR A 39 -2.788 10.690 6.925 1.00 40.22 H new ATOM 0 HD1 TYR A 39 0.254 10.089 9.040 1.00 53.44 H new ATOM 0 HD2 TYR A 39 -4.007 10.120 8.856 1.00 74.12 H new ATOM 0 HE1 TYR A 39 0.146 9.646 11.450 1.00 60.15 H new ATOM 0 HE2 TYR A 39 -4.112 9.691 11.274 1.00 35.42 H new ATOM 0 HH TYR A 39 -2.978 9.360 13.147 1.00 22.22 H new ATOM 597 N GLN A 40 -3.476 8.313 5.930 1.00 34.23 N ATOM 598 CA GLN A 40 -4.494 7.253 5.817 1.00 40.10 C ATOM 599 C GLN A 40 -3.909 5.981 5.195 1.00 54.53 C ATOM 600 O GLN A 40 -3.932 4.910 5.804 1.00 30.11 O ATOM 601 CB GLN A 40 -5.689 7.724 4.966 1.00 1.42 C ATOM 602 CG GLN A 40 -6.739 8.538 5.718 1.00 72.44 C ATOM 603 CD GLN A 40 -7.510 7.726 6.755 1.00 21.23 C ATOM 604 OE1 GLN A 40 -6.976 6.817 7.386 1.00 54.53 O ATOM 605 NE2 GLN A 40 -8.784 8.024 6.918 1.00 20.33 N ATOM 0 H GLN A 40 -3.777 9.222 5.579 1.00 34.23 H new ATOM 0 HA GLN A 40 -4.835 7.030 6.828 1.00 40.10 H new ATOM 0 HB2 GLN A 40 -5.311 8.324 4.138 1.00 1.42 H new ATOM 0 HB3 GLN A 40 -6.173 6.849 4.531 1.00 1.42 H new ATOM 0 HG2 GLN A 40 -6.250 9.376 6.214 1.00 72.44 H new ATOM 0 HG3 GLN A 40 -7.443 8.959 5.001 1.00 72.44 H new ATOM 0 HE21 GLN A 40 -9.203 8.784 6.381 1.00 20.33 H new ATOM 0 HE22 GLN A 40 -9.351 7.495 7.581 1.00 20.33 H new ATOM 614 N VAL A 41 -3.371 6.117 3.986 1.00 62.42 N ATOM 615 CA VAL A 41 -2.797 4.984 3.260 1.00 31.00 C ATOM 616 C VAL A 41 -1.755 4.242 4.107 1.00 64.54 C ATOM 617 O VAL A 41 -1.779 3.015 4.195 1.00 71.11 O ATOM 618 CB VAL A 41 -2.153 5.445 1.930 1.00 20.35 C ATOM 619 CG1 VAL A 41 -1.463 4.283 1.216 1.00 72.04 C ATOM 620 CG2 VAL A 41 -3.205 6.085 1.028 1.00 40.24 C ATOM 0 H VAL A 41 -3.320 7.004 3.485 1.00 62.42 H new ATOM 0 HA VAL A 41 -3.615 4.299 3.040 1.00 31.00 H new ATOM 0 HB VAL A 41 -1.391 6.189 2.162 1.00 20.35 H new ATOM 0 HG11 VAL A 41 -1.021 4.639 0.286 1.00 72.04 H new ATOM 0 HG12 VAL A 41 -0.681 3.875 1.857 1.00 72.04 H new ATOM 0 HG13 VAL A 41 -2.194 3.505 0.996 1.00 72.04 H new ATOM 0 HG21 VAL A 41 -2.739 6.405 0.096 1.00 40.24 H new ATOM 0 HG22 VAL A 41 -3.989 5.359 0.811 1.00 40.24 H new ATOM 0 HG23 VAL A 41 -3.639 6.949 1.532 1.00 40.24 H new ATOM 630 N ARG A 42 -0.863 4.993 4.749 1.00 10.54 N ATOM 631 CA ARG A 42 0.180 4.392 5.579 1.00 71.42 C ATOM 632 C ARG A 42 -0.422 3.582 6.734 1.00 63.42 C ATOM 633 O ARG A 42 0.047 2.488 7.034 1.00 12.31 O ATOM 634 CB ARG A 42 1.133 5.464 6.127 1.00 34.20 C ATOM 635 CG ARG A 42 2.370 4.884 6.810 1.00 13.42 C ATOM 636 CD ARG A 42 3.194 4.032 5.843 1.00 74.13 C ATOM 637 NE ARG A 42 4.360 3.429 6.487 1.00 12.30 N ATOM 638 CZ ARG A 42 5.585 3.543 6.045 1.00 23.02 C ATOM 639 NH1 ARG A 42 5.831 4.167 4.936 1.00 63.41 N ATOM 640 NH2 ARG A 42 6.560 2.998 6.697 1.00 73.24 N ATOM 0 H ARG A 42 -0.840 6.012 4.712 1.00 10.54 H new ATOM 0 HA ARG A 42 0.748 3.712 4.944 1.00 71.42 H new ATOM 0 HB2 ARG A 42 1.449 6.111 5.309 1.00 34.20 H new ATOM 0 HB3 ARG A 42 0.594 6.089 6.839 1.00 34.20 H new ATOM 0 HG2 ARG A 42 2.986 5.695 7.199 1.00 13.42 H new ATOM 0 HG3 ARG A 42 2.066 4.277 7.663 1.00 13.42 H new ATOM 0 HD2 ARG A 42 2.564 3.245 5.429 1.00 74.13 H new ATOM 0 HD3 ARG A 42 3.523 4.650 5.008 1.00 74.13 H new ATOM 0 HE ARG A 42 4.208 2.884 7.336 1.00 12.30 H new ATOM 0 HH11 ARG A 42 5.065 4.575 4.399 1.00 63.41 H new ATOM 0 HH12 ARG A 42 6.790 4.250 4.600 1.00 63.41 H new ATOM 0 HH21 ARG A 42 6.373 2.480 7.555 1.00 73.24 H new ATOM 0 HH22 ARG A 42 7.516 3.086 6.353 1.00 73.24 H new ATOM 654 N LEU A 43 -1.470 4.117 7.368 1.00 22.21 N ATOM 655 CA LEU A 43 -2.162 3.403 8.453 1.00 23.20 C ATOM 656 C LEU A 43 -2.635 2.019 7.979 1.00 63.11 C ATOM 657 O LEU A 43 -2.471 1.013 8.673 1.00 64.41 O ATOM 658 CB LEU A 43 -3.364 4.220 8.960 1.00 52.44 C ATOM 659 CG LEU A 43 -3.033 5.605 9.539 1.00 70.50 C ATOM 660 CD1 LEU A 43 -4.305 6.320 9.991 1.00 43.42 C ATOM 661 CD2 LEU A 43 -2.037 5.490 10.692 1.00 21.21 C ATOM 0 H LEU A 43 -1.858 5.035 7.153 1.00 22.21 H new ATOM 0 HA LEU A 43 -1.455 3.271 9.272 1.00 23.20 H new ATOM 0 HB2 LEU A 43 -4.065 4.349 8.136 1.00 52.44 H new ATOM 0 HB3 LEU A 43 -3.877 3.639 9.727 1.00 52.44 H new ATOM 0 HG LEU A 43 -2.570 6.199 8.751 1.00 70.50 H new ATOM 0 HD11 LEU A 43 -4.048 7.298 10.397 1.00 43.42 H new ATOM 0 HD12 LEU A 43 -4.974 6.445 9.140 1.00 43.42 H new ATOM 0 HD13 LEU A 43 -4.802 5.727 10.759 1.00 43.42 H new ATOM 0 HD21 LEU A 43 -1.819 6.483 11.085 1.00 21.21 H new ATOM 0 HD22 LEU A 43 -2.465 4.873 11.482 1.00 21.21 H new ATOM 0 HD23 LEU A 43 -1.116 5.031 10.333 1.00 21.21 H new ATOM 673 N TYR A 44 -3.216 1.982 6.782 1.00 24.34 N ATOM 674 CA TYR A 44 -3.650 0.722 6.174 1.00 44.32 C ATOM 675 C TYR A 44 -2.453 -0.184 5.835 1.00 2.13 C ATOM 676 O TYR A 44 -2.503 -1.392 6.067 1.00 45.24 O ATOM 677 CB TYR A 44 -4.490 0.996 4.919 1.00 74.23 C ATOM 678 CG TYR A 44 -5.859 1.589 5.219 1.00 1.32 C ATOM 679 CD1 TYR A 44 -6.924 0.768 5.579 1.00 3.43 C ATOM 680 CD2 TYR A 44 -6.086 2.962 5.153 1.00 23.11 C ATOM 681 CE1 TYR A 44 -8.169 1.296 5.861 1.00 20.40 C ATOM 682 CE2 TYR A 44 -7.330 3.494 5.437 1.00 24.04 C ATOM 683 CZ TYR A 44 -8.366 2.658 5.789 1.00 22.41 C ATOM 684 OH TYR A 44 -9.606 3.183 6.078 1.00 23.24 O ATOM 0 H TYR A 44 -3.398 2.808 6.212 1.00 24.34 H new ATOM 0 HA TYR A 44 -4.266 0.195 6.903 1.00 44.32 H new ATOM 0 HB2 TYR A 44 -3.943 1.678 4.268 1.00 74.23 H new ATOM 0 HB3 TYR A 44 -4.620 0.064 4.368 1.00 74.23 H new ATOM 0 HD1 TYR A 44 -6.774 -0.300 5.639 1.00 3.43 H new ATOM 0 HD2 TYR A 44 -5.277 3.621 4.875 1.00 23.11 H new ATOM 0 HE1 TYR A 44 -8.985 0.644 6.137 1.00 20.40 H new ATOM 0 HE2 TYR A 44 -7.489 4.561 5.383 1.00 24.04 H new ATOM 0 HH TYR A 44 -9.579 4.158 5.982 1.00 23.24 H new ATOM 694 N LEU A 45 -1.378 0.402 5.302 1.00 54.21 N ATOM 695 CA LEU A 45 -0.164 -0.361 4.963 1.00 42.35 C ATOM 696 C LEU A 45 0.422 -1.051 6.207 1.00 24.22 C ATOM 697 O LEU A 45 0.783 -2.231 6.165 1.00 31.42 O ATOM 698 CB LEU A 45 0.894 0.560 4.335 1.00 52.43 C ATOM 699 CG LEU A 45 0.469 1.278 3.045 1.00 52.11 C ATOM 700 CD1 LEU A 45 1.582 2.192 2.542 1.00 24.34 C ATOM 701 CD2 LEU A 45 0.061 0.279 1.967 1.00 0.01 C ATOM 0 H LEU A 45 -1.319 1.399 5.095 1.00 54.21 H new ATOM 0 HA LEU A 45 -0.445 -1.127 4.241 1.00 42.35 H new ATOM 0 HB2 LEU A 45 1.178 1.312 5.071 1.00 52.43 H new ATOM 0 HB3 LEU A 45 1.785 -0.031 4.124 1.00 52.43 H new ATOM 0 HG LEU A 45 -0.400 1.894 3.277 1.00 52.11 H new ATOM 0 HD11 LEU A 45 1.259 2.690 1.628 1.00 24.34 H new ATOM 0 HD12 LEU A 45 1.810 2.940 3.301 1.00 24.34 H new ATOM 0 HD13 LEU A 45 2.474 1.600 2.337 1.00 24.34 H new ATOM 0 HD21 LEU A 45 -0.235 0.816 1.066 1.00 0.01 H new ATOM 0 HD22 LEU A 45 0.903 -0.375 1.740 1.00 0.01 H new ATOM 0 HD23 LEU A 45 -0.777 -0.319 2.324 1.00 0.01 H new ATOM 713 N GLU A 46 0.504 -0.304 7.307 1.00 62.32 N ATOM 714 CA GLU A 46 0.957 -0.849 8.592 1.00 72.53 C ATOM 715 C GLU A 46 0.154 -2.105 8.964 1.00 31.51 C ATOM 716 O GLU A 46 0.717 -3.168 9.236 1.00 52.30 O ATOM 717 CB GLU A 46 0.795 0.205 9.699 1.00 24.11 C ATOM 718 CG GLU A 46 1.612 1.479 9.491 1.00 71.32 C ATOM 719 CD GLU A 46 3.114 1.249 9.552 1.00 74.42 C ATOM 720 OE1 GLU A 46 3.616 0.842 10.623 1.00 51.25 O ATOM 721 OE2 GLU A 46 3.804 1.481 8.539 1.00 12.44 O ATOM 0 H GLU A 46 0.262 0.686 7.337 1.00 62.32 H new ATOM 0 HA GLU A 46 2.009 -1.118 8.495 1.00 72.53 H new ATOM 0 HB2 GLU A 46 -0.259 0.474 9.775 1.00 24.11 H new ATOM 0 HB3 GLU A 46 1.080 -0.242 10.652 1.00 24.11 H new ATOM 0 HG2 GLU A 46 1.357 1.912 8.524 1.00 71.32 H new ATOM 0 HG3 GLU A 46 1.332 2.209 10.250 1.00 71.32 H new ATOM 728 N GLN A 47 -1.171 -1.973 8.947 1.00 51.13 N ATOM 729 CA GLN A 47 -2.066 -3.077 9.301 1.00 62.23 C ATOM 730 C GLN A 47 -1.976 -4.233 8.291 1.00 24.30 C ATOM 731 O GLN A 47 -2.100 -5.400 8.662 1.00 12.12 O ATOM 732 CB GLN A 47 -3.509 -2.564 9.409 1.00 2.45 C ATOM 733 CG GLN A 47 -3.679 -1.449 10.440 1.00 61.12 C ATOM 734 CD GLN A 47 -3.198 -1.845 11.829 1.00 32.25 C ATOM 735 OE1 GLN A 47 -2.033 -1.667 12.175 1.00 25.43 O ATOM 736 NE2 GLN A 47 -4.091 -2.375 12.642 1.00 11.33 N ATOM 0 H GLN A 47 -1.651 -1.110 8.691 1.00 51.13 H new ATOM 0 HA GLN A 47 -1.750 -3.469 10.268 1.00 62.23 H new ATOM 0 HB2 GLN A 47 -3.832 -2.200 8.434 1.00 2.45 H new ATOM 0 HB3 GLN A 47 -4.164 -3.395 9.671 1.00 2.45 H new ATOM 0 HG2 GLN A 47 -3.129 -0.568 10.108 1.00 61.12 H new ATOM 0 HG3 GLN A 47 -4.731 -1.167 10.492 1.00 61.12 H new ATOM 0 HE21 GLN A 47 -5.051 -2.511 12.326 1.00 11.33 H new ATOM 0 HE22 GLN A 47 -3.821 -2.649 13.587 1.00 11.33 H new ATOM 745 N LEU A 48 -1.744 -3.913 7.018 1.00 24.31 N ATOM 746 CA LEU A 48 -1.557 -4.946 5.991 1.00 63.40 C ATOM 747 C LEU A 48 -0.286 -5.772 6.253 1.00 75.32 C ATOM 748 O LEU A 48 -0.200 -6.936 5.867 1.00 71.42 O ATOM 749 CB LEU A 48 -1.517 -4.320 4.590 1.00 34.12 C ATOM 750 CG LEU A 48 -2.859 -3.768 4.084 1.00 40.32 C ATOM 751 CD1 LEU A 48 -2.692 -3.111 2.717 1.00 31.40 C ATOM 752 CD2 LEU A 48 -3.914 -4.872 4.024 1.00 43.24 C ATOM 0 H LEU A 48 -1.681 -2.956 6.672 1.00 24.31 H new ATOM 0 HA LEU A 48 -2.411 -5.622 6.042 1.00 63.40 H new ATOM 0 HB2 LEU A 48 -0.786 -3.511 4.591 1.00 34.12 H new ATOM 0 HB3 LEU A 48 -1.161 -5.070 3.884 1.00 34.12 H new ATOM 0 HG LEU A 48 -3.199 -3.010 4.789 1.00 40.32 H new ATOM 0 HD11 LEU A 48 -3.654 -2.727 2.378 1.00 31.40 H new ATOM 0 HD12 LEU A 48 -1.980 -2.289 2.793 1.00 31.40 H new ATOM 0 HD13 LEU A 48 -2.322 -3.847 2.002 1.00 31.40 H new ATOM 0 HD21 LEU A 48 -4.855 -4.457 3.663 1.00 43.24 H new ATOM 0 HD22 LEU A 48 -3.580 -5.658 3.346 1.00 43.24 H new ATOM 0 HD23 LEU A 48 -4.060 -5.290 5.020 1.00 43.24 H new ATOM 764 N HIS A 49 0.704 -5.170 6.909 1.00 21.12 N ATOM 765 CA HIS A 49 1.884 -5.920 7.351 1.00 40.22 C ATOM 766 C HIS A 49 1.537 -6.777 8.582 1.00 3.54 C ATOM 767 O HIS A 49 2.012 -7.901 8.728 1.00 42.31 O ATOM 768 CB HIS A 49 3.038 -4.966 7.685 1.00 22.13 C ATOM 769 CG HIS A 49 4.368 -5.651 7.803 1.00 1.21 C ATOM 770 ND1 HIS A 49 4.620 -6.682 8.685 1.00 71.11 N ATOM 771 CD2 HIS A 49 5.521 -5.464 7.118 1.00 25.15 C ATOM 772 CE1 HIS A 49 5.861 -7.092 8.537 1.00 53.01 C ATOM 773 NE2 HIS A 49 6.432 -6.374 7.593 1.00 44.43 N ATOM 0 H HIS A 49 0.716 -4.178 7.145 1.00 21.12 H new ATOM 0 HA HIS A 49 2.199 -6.575 6.538 1.00 40.22 H new ATOM 0 HB2 HIS A 49 3.100 -4.200 6.912 1.00 22.13 H new ATOM 0 HB3 HIS A 49 2.817 -4.456 8.622 1.00 22.13 H new ATOM 0 HD2 HIS A 49 5.692 -4.734 6.341 1.00 25.15 H new ATOM 0 HE1 HIS A 49 6.333 -7.886 9.097 1.00 53.01 H new ATOM 0 HE2 HIS A 49 7.393 -6.477 7.268 1.00 44.43 H new ATOM 782 N ASP A 50 0.701 -6.221 9.458 1.00 43.20 N ATOM 783 CA ASP A 50 0.246 -6.908 10.674 1.00 22.55 C ATOM 784 C ASP A 50 -0.583 -8.172 10.360 1.00 2.12 C ATOM 785 O ASP A 50 -0.401 -9.218 10.989 1.00 13.34 O ATOM 786 CB ASP A 50 -0.578 -5.927 11.524 1.00 42.31 C ATOM 787 CG ASP A 50 -1.296 -6.596 12.685 1.00 62.12 C ATOM 788 OD1 ASP A 50 -0.638 -6.910 13.698 1.00 65.14 O ATOM 789 OD2 ASP A 50 -2.523 -6.810 12.588 1.00 31.14 O ATOM 0 H ASP A 50 0.318 -5.282 9.348 1.00 43.20 H new ATOM 0 HA ASP A 50 1.126 -7.239 11.226 1.00 22.55 H new ATOM 0 HB2 ASP A 50 0.081 -5.151 11.912 1.00 42.31 H new ATOM 0 HB3 ASP A 50 -1.312 -5.433 10.887 1.00 42.31 H new ATOM 794 N VAL A 51 -1.494 -8.069 9.393 1.00 62.34 N ATOM 795 CA VAL A 51 -2.388 -9.183 9.042 1.00 73.43 C ATOM 796 C VAL A 51 -1.708 -10.231 8.141 1.00 50.14 C ATOM 797 O VAL A 51 -2.236 -11.327 7.949 1.00 52.35 O ATOM 798 CB VAL A 51 -3.674 -8.670 8.346 1.00 63.03 C ATOM 799 CG1 VAL A 51 -4.411 -7.682 9.249 1.00 52.12 C ATOM 800 CG2 VAL A 51 -3.351 -8.040 6.993 1.00 52.31 C ATOM 0 H VAL A 51 -1.636 -7.227 8.836 1.00 62.34 H new ATOM 0 HA VAL A 51 -2.648 -9.666 9.984 1.00 73.43 H new ATOM 0 HB VAL A 51 -4.329 -9.523 8.166 1.00 63.03 H new ATOM 0 HG11 VAL A 51 -5.312 -7.331 8.746 1.00 52.12 H new ATOM 0 HG12 VAL A 51 -4.685 -8.176 10.181 1.00 52.12 H new ATOM 0 HG13 VAL A 51 -3.762 -6.833 9.465 1.00 52.12 H new ATOM 0 HG21 VAL A 51 -4.271 -7.689 6.526 1.00 52.31 H new ATOM 0 HG22 VAL A 51 -2.672 -7.199 7.136 1.00 52.31 H new ATOM 0 HG23 VAL A 51 -2.878 -8.782 6.350 1.00 52.31 H new ATOM 810 N GLY A 52 -0.544 -9.893 7.590 1.00 54.25 N ATOM 811 CA GLY A 52 0.185 -10.829 6.733 1.00 21.42 C ATOM 812 C GLY A 52 -0.091 -10.637 5.241 1.00 51.04 C ATOM 813 O GLY A 52 -0.455 -11.582 4.539 1.00 70.54 O ATOM 0 H GLY A 52 -0.089 -8.989 7.719 1.00 54.25 H new ATOM 0 HA2 GLY A 52 1.254 -10.716 6.913 1.00 21.42 H new ATOM 0 HA3 GLY A 52 -0.080 -11.848 7.015 1.00 21.42 H new ATOM 817 N VAL A 53 0.079 -9.408 4.759 1.00 61.10 N ATOM 818 CA VAL A 53 -0.073 -9.092 3.330 1.00 24.54 C ATOM 819 C VAL A 53 1.191 -8.415 2.775 1.00 20.24 C ATOM 820 O VAL A 53 1.797 -8.892 1.813 1.00 51.15 O ATOM 821 CB VAL A 53 -1.290 -8.160 3.071 1.00 25.12 C ATOM 822 CG1 VAL A 53 -1.385 -7.780 1.592 1.00 33.52 C ATOM 823 CG2 VAL A 53 -2.588 -8.811 3.544 1.00 1.02 C ATOM 0 H VAL A 53 0.324 -8.605 5.338 1.00 61.10 H new ATOM 0 HA VAL A 53 -0.237 -10.041 2.820 1.00 24.54 H new ATOM 0 HB VAL A 53 -1.138 -7.247 3.647 1.00 25.12 H new ATOM 0 HG11 VAL A 53 -2.245 -7.128 1.438 1.00 33.52 H new ATOM 0 HG12 VAL A 53 -0.476 -7.259 1.291 1.00 33.52 H new ATOM 0 HG13 VAL A 53 -1.502 -8.682 0.991 1.00 33.52 H new ATOM 0 HG21 VAL A 53 -3.424 -8.138 3.351 1.00 1.02 H new ATOM 0 HG22 VAL A 53 -2.743 -9.746 3.006 1.00 1.02 H new ATOM 0 HG23 VAL A 53 -2.525 -9.014 4.613 1.00 1.02 H new ATOM 833 N LEU A 54 1.581 -7.298 3.388 1.00 53.54 N ATOM 834 CA LEU A 54 2.740 -6.524 2.928 1.00 73.31 C ATOM 835 C LEU A 54 3.989 -6.810 3.769 1.00 31.00 C ATOM 836 O LEU A 54 3.914 -6.918 4.995 1.00 23.34 O ATOM 837 CB LEU A 54 2.437 -5.020 2.977 1.00 1.43 C ATOM 838 CG LEU A 54 1.222 -4.556 2.160 1.00 53.34 C ATOM 839 CD1 LEU A 54 1.088 -3.041 2.225 1.00 0.04 C ATOM 840 CD2 LEU A 54 1.325 -5.027 0.712 1.00 21.33 C ATOM 0 H LEU A 54 1.113 -6.906 4.205 1.00 53.54 H new ATOM 0 HA LEU A 54 2.938 -6.829 1.901 1.00 73.31 H new ATOM 0 HB2 LEU A 54 2.282 -4.733 4.017 1.00 1.43 H new ATOM 0 HB3 LEU A 54 3.316 -4.480 2.625 1.00 1.43 H new ATOM 0 HG LEU A 54 0.327 -5.002 2.594 1.00 53.34 H new ATOM 0 HD11 LEU A 54 0.223 -2.727 1.641 1.00 0.04 H new ATOM 0 HD12 LEU A 54 0.958 -2.731 3.262 1.00 0.04 H new ATOM 0 HD13 LEU A 54 1.987 -2.578 1.818 1.00 0.04 H new ATOM 0 HD21 LEU A 54 0.452 -4.685 0.155 1.00 21.33 H new ATOM 0 HD22 LEU A 54 2.228 -4.617 0.259 1.00 21.33 H new ATOM 0 HD23 LEU A 54 1.368 -6.116 0.686 1.00 21.33 H new ATOM 852 N GLU A 55 5.134 -6.925 3.102 1.00 74.55 N ATOM 853 CA GLU A 55 6.422 -7.081 3.780 1.00 63.20 C ATOM 854 C GLU A 55 7.266 -5.800 3.626 1.00 41.42 C ATOM 855 O GLU A 55 7.015 -4.984 2.738 1.00 33.34 O ATOM 856 CB GLU A 55 7.170 -8.301 3.214 1.00 2.25 C ATOM 857 CG GLU A 55 8.499 -8.600 3.905 1.00 63.43 C ATOM 858 CD GLU A 55 8.341 -8.894 5.393 1.00 0.52 C ATOM 859 OE1 GLU A 55 8.306 -7.935 6.199 1.00 50.50 O ATOM 860 OE2 GLU A 55 8.244 -10.081 5.763 1.00 72.31 O ATOM 0 H GLU A 55 5.198 -6.913 2.084 1.00 74.55 H new ATOM 0 HA GLU A 55 6.247 -7.246 4.843 1.00 63.20 H new ATOM 0 HB2 GLU A 55 6.526 -9.177 3.296 1.00 2.25 H new ATOM 0 HB3 GLU A 55 7.355 -8.139 2.152 1.00 2.25 H new ATOM 0 HG2 GLU A 55 8.971 -9.454 3.419 1.00 63.43 H new ATOM 0 HG3 GLU A 55 9.169 -7.750 3.777 1.00 63.43 H new ATOM 867 N LYS A 56 8.262 -5.627 4.495 1.00 11.30 N ATOM 868 CA LYS A 56 9.091 -4.417 4.497 1.00 1.24 C ATOM 869 C LYS A 56 10.440 -4.642 3.789 1.00 3.51 C ATOM 870 O LYS A 56 11.100 -5.663 3.984 1.00 5.43 O ATOM 871 CB LYS A 56 9.325 -3.944 5.941 1.00 43.42 C ATOM 872 CG LYS A 56 10.028 -4.970 6.831 1.00 41.31 C ATOM 873 CD LYS A 56 10.243 -4.440 8.248 1.00 63.43 C ATOM 874 CE LYS A 56 11.049 -5.408 9.108 1.00 11.32 C ATOM 875 NZ LYS A 56 10.378 -6.725 9.263 1.00 34.02 N ATOM 0 H LYS A 56 8.516 -6.310 5.209 1.00 11.30 H new ATOM 0 HA LYS A 56 8.554 -3.648 3.942 1.00 1.24 H new ATOM 0 HB2 LYS A 56 9.919 -3.030 5.920 1.00 43.42 H new ATOM 0 HB3 LYS A 56 8.364 -3.690 6.388 1.00 43.42 H new ATOM 0 HG2 LYS A 56 9.435 -5.884 6.871 1.00 41.31 H new ATOM 0 HG3 LYS A 56 10.990 -5.234 6.392 1.00 41.31 H new ATOM 0 HD2 LYS A 56 10.760 -3.481 8.201 1.00 63.43 H new ATOM 0 HD3 LYS A 56 9.276 -4.258 8.717 1.00 63.43 H new ATOM 0 HE2 LYS A 56 12.032 -5.555 8.660 1.00 11.32 H new ATOM 0 HE3 LYS A 56 11.210 -4.968 10.092 1.00 11.32 H new ATOM 0 HZ1 LYS A 56 10.913 -7.310 9.936 1.00 34.02 H new ATOM 0 HZ2 LYS A 56 9.412 -6.582 9.620 1.00 34.02 H new ATOM 0 HZ3 LYS A 56 10.339 -7.205 8.341 1.00 34.02 H new ATOM 889 N VAL A 57 10.836 -3.678 2.965 1.00 10.24 N ATOM 890 CA VAL A 57 12.130 -3.715 2.273 1.00 62.33 C ATOM 891 C VAL A 57 12.973 -2.483 2.642 1.00 22.52 C ATOM 892 O VAL A 57 12.501 -1.349 2.531 1.00 13.02 O ATOM 893 CB VAL A 57 11.941 -3.764 0.735 1.00 70.12 C ATOM 894 CG1 VAL A 57 13.290 -3.762 0.012 1.00 53.14 C ATOM 895 CG2 VAL A 57 11.109 -4.982 0.329 1.00 0.10 C ATOM 0 H VAL A 57 10.277 -2.851 2.755 1.00 10.24 H new ATOM 0 HA VAL A 57 12.648 -4.619 2.592 1.00 62.33 H new ATOM 0 HB VAL A 57 11.400 -2.866 0.436 1.00 70.12 H new ATOM 0 HG11 VAL A 57 13.126 -3.797 -1.065 1.00 53.14 H new ATOM 0 HG12 VAL A 57 13.838 -2.855 0.266 1.00 53.14 H new ATOM 0 HG13 VAL A 57 13.869 -4.633 0.319 1.00 53.14 H new ATOM 0 HG21 VAL A 57 10.989 -4.996 -0.754 1.00 0.10 H new ATOM 0 HG22 VAL A 57 11.616 -5.892 0.650 1.00 0.10 H new ATOM 0 HG23 VAL A 57 10.128 -4.927 0.802 1.00 0.10 H new ATOM 1002 N LEU A 66 10.292 0.641 2.751 1.00 72.12 N ATOM 1003 CA LEU A 66 9.610 0.362 1.482 1.00 60.43 C ATOM 1004 C LEU A 66 8.663 -0.844 1.617 1.00 71.12 C ATOM 1005 O LEU A 66 8.872 -1.721 2.458 1.00 71.22 O ATOM 1006 CB LEU A 66 10.650 0.112 0.380 1.00 73.41 C ATOM 1007 CG LEU A 66 11.630 1.276 0.135 1.00 21.13 C ATOM 1008 CD1 LEU A 66 12.726 0.878 -0.850 1.00 54.30 C ATOM 1009 CD2 LEU A 66 10.882 2.506 -0.374 1.00 42.00 C ATOM 0 HA LEU A 66 9.006 1.229 1.213 1.00 60.43 H new ATOM 0 HB2 LEU A 66 11.224 -0.778 0.638 1.00 73.41 H new ATOM 0 HB3 LEU A 66 10.126 -0.105 -0.551 1.00 73.41 H new ATOM 0 HG LEU A 66 12.103 1.520 1.086 1.00 21.13 H new ATOM 0 HD11 LEU A 66 13.401 1.720 -1.002 1.00 54.30 H new ATOM 0 HD12 LEU A 66 13.285 0.032 -0.450 1.00 54.30 H new ATOM 0 HD13 LEU A 66 12.275 0.598 -1.802 1.00 54.30 H new ATOM 0 HD21 LEU A 66 11.589 3.318 -0.542 1.00 42.00 H new ATOM 0 HD22 LEU A 66 10.379 2.264 -1.310 1.00 42.00 H new ATOM 0 HD23 LEU A 66 10.144 2.815 0.366 1.00 42.00 H new ATOM 1021 N TRP A 67 7.625 -0.890 0.787 1.00 65.43 N ATOM 1022 CA TRP A 67 6.602 -1.941 0.881 1.00 63.02 C ATOM 1023 C TRP A 67 6.678 -2.935 -0.290 1.00 63.30 C ATOM 1024 O TRP A 67 6.859 -2.553 -1.444 1.00 41.21 O ATOM 1025 CB TRP A 67 5.202 -1.310 0.940 1.00 55.40 C ATOM 1026 CG TRP A 67 5.001 -0.438 2.146 1.00 20.41 C ATOM 1027 CD1 TRP A 67 5.061 0.927 2.195 1.00 72.15 C ATOM 1028 CD2 TRP A 67 4.723 -0.876 3.481 1.00 32.11 C ATOM 1029 NE1 TRP A 67 4.830 1.362 3.477 1.00 22.13 N ATOM 1030 CE2 TRP A 67 4.619 0.274 4.283 1.00 1.21 C ATOM 1031 CE3 TRP A 67 4.547 -2.131 4.074 1.00 51.00 C ATOM 1032 CZ2 TRP A 67 4.352 0.207 5.647 1.00 45.31 C ATOM 1033 CZ3 TRP A 67 4.281 -2.196 5.427 1.00 21.33 C ATOM 1034 CH2 TRP A 67 4.184 -1.032 6.201 1.00 34.15 C ATOM 0 H TRP A 67 7.465 -0.214 0.040 1.00 65.43 H new ATOM 0 HA TRP A 67 6.795 -2.499 1.797 1.00 63.02 H new ATOM 0 HB2 TRP A 67 5.038 -0.718 0.039 1.00 55.40 H new ATOM 0 HB3 TRP A 67 4.453 -2.102 0.942 1.00 55.40 H new ATOM 0 HD1 TRP A 67 5.261 1.569 1.350 1.00 72.15 H new ATOM 0 HE1 TRP A 67 4.818 2.336 3.780 1.00 22.13 H new ATOM 0 HE3 TRP A 67 4.618 -3.033 3.484 1.00 51.00 H new ATOM 0 HZ2 TRP A 67 4.280 1.102 6.247 1.00 45.31 H new ATOM 0 HZ3 TRP A 67 4.146 -3.159 5.896 1.00 21.33 H new ATOM 0 HH2 TRP A 67 3.972 -1.115 7.257 1.00 34.15 H new ATOM 1045 N ARG A 68 6.546 -4.218 0.026 1.00 51.12 N ATOM 1046 CA ARG A 68 6.508 -5.276 -0.988 1.00 45.15 C ATOM 1047 C ARG A 68 5.740 -6.493 -0.455 1.00 61.33 C ATOM 1048 O ARG A 68 6.156 -7.117 0.519 1.00 13.54 O ATOM 1049 CB ARG A 68 7.934 -5.670 -1.394 1.00 51.40 C ATOM 1050 CG ARG A 68 7.991 -6.710 -2.505 1.00 50.34 C ATOM 1051 CD ARG A 68 9.373 -6.783 -3.146 1.00 2.32 C ATOM 1052 NE ARG A 68 9.355 -7.515 -4.414 1.00 34.13 N ATOM 1053 CZ ARG A 68 10.166 -7.279 -5.414 1.00 25.24 C ATOM 1054 NH1 ARG A 68 11.077 -6.360 -5.328 1.00 41.35 N ATOM 1055 NH2 ARG A 68 10.063 -7.970 -6.498 1.00 32.00 N ATOM 0 H ARG A 68 6.462 -4.557 0.984 1.00 51.12 H new ATOM 0 HA ARG A 68 5.989 -4.902 -1.871 1.00 45.15 H new ATOM 0 HB2 ARG A 68 8.470 -4.777 -1.717 1.00 51.40 H new ATOM 0 HB3 ARG A 68 8.457 -6.057 -0.519 1.00 51.40 H new ATOM 0 HG2 ARG A 68 7.726 -7.687 -2.101 1.00 50.34 H new ATOM 0 HG3 ARG A 68 7.250 -6.468 -3.267 1.00 50.34 H new ATOM 0 HD2 ARG A 68 9.747 -5.773 -3.316 1.00 2.32 H new ATOM 0 HD3 ARG A 68 10.066 -7.268 -2.458 1.00 2.32 H new ATOM 0 HE ARG A 68 8.665 -8.258 -4.525 1.00 34.13 H new ATOM 0 HH11 ARG A 68 11.168 -5.811 -4.473 1.00 41.35 H new ATOM 0 HH12 ARG A 68 11.702 -6.187 -6.115 1.00 41.35 H new ATOM 0 HH21 ARG A 68 9.352 -8.697 -6.574 1.00 32.00 H new ATOM 0 HH22 ARG A 68 10.693 -7.789 -7.280 1.00 32.00 H new ATOM 1069 N LEU A 69 4.620 -6.828 -1.093 1.00 10.34 N ATOM 1070 CA LEU A 69 3.722 -7.878 -0.585 1.00 10.50 C ATOM 1071 C LEU A 69 4.359 -9.279 -0.610 1.00 1.35 C ATOM 1072 O LEU A 69 5.477 -9.464 -1.104 1.00 13.45 O ATOM 1073 CB LEU A 69 2.380 -7.861 -1.352 1.00 34.43 C ATOM 1074 CG LEU A 69 2.460 -7.810 -2.892 1.00 72.23 C ATOM 1075 CD1 LEU A 69 2.971 -9.123 -3.481 1.00 24.03 C ATOM 1076 CD2 LEU A 69 1.097 -7.448 -3.479 1.00 52.31 C ATOM 0 H LEU A 69 4.308 -6.392 -1.961 1.00 10.34 H new ATOM 0 HA LEU A 69 3.532 -7.651 0.464 1.00 10.50 H new ATOM 0 HB2 LEU A 69 1.816 -8.750 -1.070 1.00 34.43 H new ATOM 0 HB3 LEU A 69 1.806 -6.999 -1.013 1.00 34.43 H new ATOM 0 HG LEU A 69 3.179 -7.036 -3.161 1.00 72.23 H new ATOM 0 HD11 LEU A 69 3.012 -9.043 -4.567 1.00 24.03 H new ATOM 0 HD12 LEU A 69 3.969 -9.331 -3.095 1.00 24.03 H new ATOM 0 HD13 LEU A 69 2.298 -9.933 -3.202 1.00 24.03 H new ATOM 0 HD21 LEU A 69 1.166 -7.415 -4.566 1.00 52.31 H new ATOM 0 HD22 LEU A 69 0.363 -8.198 -3.185 1.00 52.31 H new ATOM 0 HD23 LEU A 69 0.788 -6.472 -3.105 1.00 52.31 H new ATOM 1088 N LEU A 70 3.640 -10.257 -0.056 1.00 25.52 N ATOM 1089 CA LEU A 70 4.113 -11.646 -0.014 1.00 34.25 C ATOM 1090 C LEU A 70 4.351 -12.199 -1.428 1.00 11.03 C ATOM 1091 O LEU A 70 3.441 -12.737 -2.068 1.00 45.40 O ATOM 1092 CB LEU A 70 3.110 -12.531 0.741 1.00 74.01 C ATOM 1093 CG LEU A 70 2.799 -12.091 2.184 1.00 54.35 C ATOM 1094 CD1 LEU A 70 1.816 -13.053 2.847 1.00 32.22 C ATOM 1095 CD2 LEU A 70 4.083 -11.972 3.008 1.00 14.04 C ATOM 0 H LEU A 70 2.725 -10.114 0.372 1.00 25.52 H new ATOM 0 HA LEU A 70 5.065 -11.658 0.517 1.00 34.25 H new ATOM 0 HB2 LEU A 70 2.177 -12.556 0.178 1.00 74.01 H new ATOM 0 HB3 LEU A 70 3.496 -13.550 0.765 1.00 74.01 H new ATOM 0 HG LEU A 70 2.333 -11.107 2.142 1.00 54.35 H new ATOM 0 HD11 LEU A 70 1.612 -12.721 3.865 1.00 32.22 H new ATOM 0 HD12 LEU A 70 0.886 -13.072 2.279 1.00 32.22 H new ATOM 0 HD13 LEU A 70 2.247 -14.054 2.871 1.00 32.22 H new ATOM 0 HD21 LEU A 70 3.836 -11.660 4.023 1.00 14.04 H new ATOM 0 HD22 LEU A 70 4.587 -12.938 3.038 1.00 14.04 H new ATOM 0 HD23 LEU A 70 4.741 -11.233 2.551 1.00 14.04 H new