USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 377 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 148:sc= -0.432 (180deg=-1.65!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.075) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0153) USER MOD Single : A 22 GLN : amide:sc= -0.825 K(o=-0.83,f=-5.1!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.083) USER MOD Single : A 34 ASN : amide:sc= -0.359 X(o=-0.36,f=-0.12) USER MOD Single : A 35 LYS NZ :NH3+ 157:sc= 0.00635 (180deg=-0.114) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.43 K(o=-0.43,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 4 9.662 0.770 -1.559 1.00 73.43 N ATOM 38 CA ILE A 4 10.925 0.876 -2.279 1.00 54.12 C ATOM 39 C ILE A 4 10.779 1.754 -3.518 1.00 20.33 C ATOM 40 O ILE A 4 11.703 2.476 -3.891 1.00 71.34 O ATOM 41 CB ILE A 4 11.449 -0.508 -2.704 1.00 23.34 C ATOM 42 CG1 ILE A 4 11.400 -1.480 -1.523 1.00 61.30 C ATOM 43 CG2 ILE A 4 12.867 -0.395 -3.244 1.00 53.54 C ATOM 44 CD1 ILE A 4 12.184 -1.008 -0.319 1.00 23.53 C ATOM 0 HA ILE A 4 11.641 1.332 -1.595 1.00 54.12 H new ATOM 0 HB ILE A 4 10.809 -0.895 -3.497 1.00 23.34 H new ATOM 0 HG12 ILE A 4 10.361 -1.634 -1.232 1.00 61.30 H new ATOM 0 HG13 ILE A 4 11.788 -2.447 -1.843 1.00 61.30 H new ATOM 0 HG21 ILE A 4 13.223 -1.382 -3.540 1.00 53.54 H new ATOM 0 HG22 ILE A 4 12.875 0.268 -4.109 1.00 53.54 H new ATOM 0 HG23 ILE A 4 13.520 0.009 -2.470 1.00 53.54 H new ATOM 0 HD11 ILE A 4 12.105 -1.746 0.479 1.00 23.53 H new ATOM 0 HD12 ILE A 4 13.231 -0.882 -0.593 1.00 23.53 H new ATOM 0 HD13 ILE A 4 11.782 -0.056 0.026 1.00 23.53 H new ATOM 56 N ALA A 5 9.612 1.687 -4.149 1.00 53.34 N ATOM 57 CA ALA A 5 9.343 2.479 -5.344 1.00 22.43 C ATOM 58 C ALA A 5 9.496 3.969 -5.060 1.00 50.24 C ATOM 59 O ALA A 5 9.705 4.767 -5.974 1.00 43.42 O ATOM 60 CB ALA A 5 7.948 2.180 -5.872 1.00 11.10 C ATOM 0 H ALA A 5 8.837 1.093 -3.853 1.00 53.34 H new ATOM 0 HA ALA A 5 10.074 2.204 -6.105 1.00 22.43 H new ATOM 0 HB1 ALA A 5 7.761 2.778 -6.764 1.00 11.10 H new ATOM 0 HB2 ALA A 5 7.873 1.122 -6.122 1.00 11.10 H new ATOM 0 HB3 ALA A 5 7.210 2.426 -5.109 1.00 11.10 H new ATOM 66 N LYS A 6 9.389 4.339 -3.789 1.00 24.14 N ATOM 67 CA LYS A 6 9.516 5.734 -3.384 1.00 22.23 C ATOM 68 C LYS A 6 10.942 6.234 -3.593 1.00 30.31 C ATOM 69 O LYS A 6 11.165 7.418 -3.846 1.00 55.51 O ATOM 70 CB LYS A 6 9.117 5.898 -1.915 1.00 50.45 C ATOM 71 CG LYS A 6 9.475 7.256 -1.336 1.00 51.13 C ATOM 72 CD LYS A 6 8.755 8.380 -2.063 1.00 64.24 C ATOM 73 CE LYS A 6 7.250 8.302 -1.859 1.00 62.21 C ATOM 74 NZ LYS A 6 6.537 9.405 -2.560 1.00 44.34 N ATOM 0 H LYS A 6 9.214 3.692 -3.020 1.00 24.14 H new ATOM 0 HA LYS A 6 8.847 6.329 -4.005 1.00 22.23 H new ATOM 0 HB2 LYS A 6 8.042 5.743 -1.820 1.00 50.45 H new ATOM 0 HB3 LYS A 6 9.604 5.121 -1.326 1.00 50.45 H new ATOM 0 HG2 LYS A 6 9.215 7.281 -0.278 1.00 51.13 H new ATOM 0 HG3 LYS A 6 10.552 7.409 -1.404 1.00 51.13 H new ATOM 0 HD2 LYS A 6 9.123 9.341 -1.704 1.00 64.24 H new ATOM 0 HD3 LYS A 6 8.982 8.330 -3.128 1.00 64.24 H new ATOM 0 HE2 LYS A 6 6.883 7.343 -2.224 1.00 62.21 H new ATOM 0 HE3 LYS A 6 7.025 8.344 -0.793 1.00 62.21 H new ATOM 0 HZ1 LYS A 6 5.514 9.316 -2.396 1.00 44.34 H new ATOM 0 HZ2 LYS A 6 6.868 10.320 -2.194 1.00 44.34 H new ATOM 0 HZ3 LYS A 6 6.730 9.350 -3.580 1.00 44.34 H new ATOM 88 N LEU A 7 11.904 5.324 -3.487 1.00 3.10 N ATOM 89 CA LEU A 7 13.310 5.673 -3.666 1.00 75.53 C ATOM 90 C LEU A 7 13.686 5.675 -5.145 1.00 14.25 C ATOM 91 O LEU A 7 14.595 6.391 -5.563 1.00 43.13 O ATOM 92 CB LEU A 7 14.200 4.690 -2.903 1.00 42.45 C ATOM 93 CG LEU A 7 14.048 4.689 -1.382 1.00 23.10 C ATOM 94 CD1 LEU A 7 14.028 6.112 -0.846 1.00 52.12 C ATOM 95 CD2 LEU A 7 12.786 3.945 -0.973 1.00 35.22 C ATOM 0 H LEU A 7 11.737 4.340 -3.278 1.00 3.10 H new ATOM 0 HA LEU A 7 13.464 6.677 -3.269 1.00 75.53 H new ATOM 0 HB2 LEU A 7 13.994 3.684 -3.269 1.00 42.45 H new ATOM 0 HB3 LEU A 7 15.240 4.910 -3.144 1.00 42.45 H new ATOM 0 HG LEU A 7 14.906 4.173 -0.951 1.00 23.10 H new ATOM 0 HD11 LEU A 7 13.919 6.091 0.238 1.00 52.12 H new ATOM 0 HD12 LEU A 7 14.960 6.612 -1.107 1.00 52.12 H new ATOM 0 HD13 LEU A 7 13.190 6.654 -1.284 1.00 52.12 H new ATOM 0 HD21 LEU A 7 12.694 3.954 0.113 1.00 35.22 H new ATOM 0 HD22 LEU A 7 11.917 4.432 -1.415 1.00 35.22 H new ATOM 0 HD23 LEU A 7 12.841 2.914 -1.324 1.00 35.22 H new ATOM 107 N VAL A 8 12.978 4.871 -5.931 1.00 73.14 N ATOM 108 CA VAL A 8 13.235 4.783 -7.364 1.00 33.31 C ATOM 109 C VAL A 8 12.935 6.106 -8.058 1.00 42.44 C ATOM 110 O VAL A 8 13.844 6.798 -8.516 1.00 41.32 O ATOM 111 CB VAL A 8 12.393 3.671 -8.018 1.00 21.44 C ATOM 112 CG1 VAL A 8 12.626 3.638 -9.520 1.00 62.24 C ATOM 113 CG2 VAL A 8 12.714 2.322 -7.391 1.00 15.24 C ATOM 0 H VAL A 8 12.222 4.271 -5.600 1.00 73.14 H new ATOM 0 HA VAL A 8 14.292 4.545 -7.482 1.00 33.31 H new ATOM 0 HB VAL A 8 11.339 3.887 -7.843 1.00 21.44 H new ATOM 0 HG11 VAL A 8 12.023 2.846 -9.964 1.00 62.24 H new ATOM 0 HG12 VAL A 8 12.342 4.597 -9.953 1.00 62.24 H new ATOM 0 HG13 VAL A 8 13.680 3.447 -9.721 1.00 62.24 H new ATOM 0 HG21 VAL A 8 12.110 1.548 -7.865 1.00 15.24 H new ATOM 0 HG22 VAL A 8 13.771 2.097 -7.534 1.00 15.24 H new ATOM 0 HG23 VAL A 8 12.491 2.354 -6.325 1.00 15.24 H new ATOM 123 N ALA A 9 11.654 6.453 -8.133 1.00 23.22 N ATOM 124 CA ALA A 9 11.235 7.695 -8.769 1.00 53.12 C ATOM 125 C ALA A 9 12.005 8.886 -8.210 1.00 1.24 C ATOM 126 O ALA A 9 12.229 9.877 -8.906 1.00 33.15 O ATOM 127 CB ALA A 9 9.738 7.901 -8.590 1.00 32.34 C ATOM 0 H ALA A 9 10.889 5.891 -7.761 1.00 23.22 H new ATOM 0 HA ALA A 9 11.456 7.621 -9.834 1.00 53.12 H new ATOM 0 HB1 ALA A 9 9.439 8.833 -9.070 1.00 32.34 H new ATOM 0 HB2 ALA A 9 9.199 7.069 -9.044 1.00 32.34 H new ATOM 0 HB3 ALA A 9 9.502 7.949 -7.527 1.00 32.34 H new ATOM 133 N LYS A 10 12.409 8.784 -6.948 1.00 34.22 N ATOM 134 CA LYS A 10 13.155 9.852 -6.294 1.00 11.04 C ATOM 135 C LYS A 10 14.602 9.879 -6.775 1.00 20.50 C ATOM 136 O LYS A 10 14.992 10.749 -7.553 1.00 40.40 O ATOM 137 CB LYS A 10 13.115 9.674 -4.774 1.00 72.42 C ATOM 138 CG LYS A 10 14.021 10.635 -4.025 1.00 25.42 C ATOM 139 CD LYS A 10 13.392 11.091 -2.719 1.00 44.43 C ATOM 140 CE LYS A 10 12.373 12.197 -2.948 1.00 71.45 C ATOM 141 NZ LYS A 10 10.998 11.654 -3.130 1.00 0.11 N ATOM 0 H LYS A 10 12.232 7.971 -6.358 1.00 34.22 H new ATOM 0 HA LYS A 10 12.686 10.801 -6.555 1.00 11.04 H new ATOM 0 HB2 LYS A 10 12.090 9.809 -4.428 1.00 72.42 H new ATOM 0 HB3 LYS A 10 13.402 8.651 -4.529 1.00 72.42 H new ATOM 0 HG2 LYS A 10 14.976 10.151 -3.821 1.00 25.42 H new ATOM 0 HG3 LYS A 10 14.230 11.502 -4.651 1.00 25.42 H new ATOM 0 HD2 LYS A 10 12.908 10.244 -2.232 1.00 44.43 H new ATOM 0 HD3 LYS A 10 14.170 11.446 -2.043 1.00 44.43 H new ATOM 0 HE2 LYS A 10 12.384 12.882 -2.100 1.00 71.45 H new ATOM 0 HE3 LYS A 10 12.655 12.774 -3.828 1.00 71.45 H new ATOM 0 HZ1 LYS A 10 10.305 12.332 -2.754 1.00 0.11 H new ATOM 0 HZ2 LYS A 10 10.817 11.499 -4.142 1.00 0.11 H new ATOM 0 HZ3 LYS A 10 10.911 10.752 -2.621 1.00 0.11 H new ATOM 155 N PHE A 11 15.394 8.918 -6.309 1.00 14.44 N ATOM 156 CA PHE A 11 16.798 8.832 -6.692 1.00 72.32 C ATOM 157 C PHE A 11 16.944 8.235 -8.089 1.00 42.10 C ATOM 158 O PHE A 11 17.226 8.946 -9.053 1.00 70.40 O ATOM 159 CB PHE A 11 17.574 7.986 -5.680 1.00 74.13 C ATOM 160 CG PHE A 11 17.782 8.672 -4.360 1.00 74.42 C ATOM 161 CD1 PHE A 11 18.866 9.512 -4.164 1.00 72.23 C ATOM 162 CD2 PHE A 11 16.893 8.477 -3.316 1.00 34.55 C ATOM 163 CE1 PHE A 11 19.060 10.143 -2.950 1.00 52.23 C ATOM 164 CE2 PHE A 11 17.081 9.106 -2.099 1.00 62.33 C ATOM 165 CZ PHE A 11 18.166 9.941 -1.917 1.00 32.00 C ATOM 0 H PHE A 11 15.087 8.188 -5.666 1.00 14.44 H new ATOM 0 HA PHE A 11 17.209 9.841 -6.702 1.00 72.32 H new ATOM 0 HB2 PHE A 11 17.039 7.051 -5.514 1.00 74.13 H new ATOM 0 HB3 PHE A 11 18.545 7.727 -6.103 1.00 74.13 H new ATOM 0 HD1 PHE A 11 19.567 9.676 -4.969 1.00 72.23 H new ATOM 0 HD2 PHE A 11 16.043 7.826 -3.454 1.00 34.55 H new ATOM 0 HE1 PHE A 11 19.910 10.794 -2.809 1.00 52.23 H new ATOM 0 HE2 PHE A 11 16.381 8.945 -1.293 1.00 62.33 H new ATOM 0 HZ PHE A 11 18.315 10.435 -0.968 1.00 32.00 H new ATOM 175 N GLY A 12 16.751 6.923 -8.189 1.00 50.42 N ATOM 176 CA GLY A 12 16.866 6.252 -9.471 1.00 2.32 C ATOM 177 C GLY A 12 16.849 4.742 -9.338 1.00 44.42 C ATOM 178 O GLY A 12 17.271 4.198 -8.318 1.00 31.31 O ATOM 0 H GLY A 12 16.517 6.313 -7.405 1.00 50.42 H new ATOM 0 HA2 GLY A 12 16.046 6.566 -10.117 1.00 2.32 H new ATOM 0 HA3 GLY A 12 17.791 6.561 -9.958 1.00 2.32 H new ATOM 182 N TRP A 13 16.360 4.065 -10.370 1.00 42.25 N ATOM 183 CA TRP A 13 16.289 2.608 -10.364 1.00 15.42 C ATOM 184 C TRP A 13 17.636 1.999 -9.995 1.00 24.21 C ATOM 185 O TRP A 13 17.762 1.251 -9.025 1.00 14.01 O ATOM 186 CB TRP A 13 15.839 2.093 -11.732 1.00 41.21 C ATOM 187 CG TRP A 13 14.552 1.327 -11.685 1.00 12.12 C ATOM 188 CD1 TRP A 13 13.538 1.371 -12.598 1.00 54.53 C ATOM 189 CD2 TRP A 13 14.141 0.404 -10.670 1.00 53.14 C ATOM 190 NE1 TRP A 13 12.521 0.532 -12.213 1.00 33.41 N ATOM 191 CE2 TRP A 13 12.867 -0.074 -11.034 1.00 75.21 C ATOM 192 CE3 TRP A 13 14.725 -0.067 -9.492 1.00 4.42 C ATOM 193 CZ2 TRP A 13 12.170 -0.998 -10.260 1.00 14.23 C ATOM 194 CZ3 TRP A 13 14.032 -0.983 -8.724 1.00 43.01 C ATOM 195 CH2 TRP A 13 12.766 -1.441 -9.111 1.00 32.53 C ATOM 0 H TRP A 13 16.007 4.501 -11.222 1.00 42.25 H new ATOM 0 HA TRP A 13 15.558 2.308 -9.613 1.00 15.42 H new ATOM 0 HB2 TRP A 13 15.726 2.938 -12.411 1.00 41.21 H new ATOM 0 HB3 TRP A 13 16.619 1.454 -12.146 1.00 41.21 H new ATOM 0 HD1 TRP A 13 13.536 1.977 -13.492 1.00 54.53 H new ATOM 0 HE1 TRP A 13 11.650 0.384 -12.722 1.00 33.41 H new ATOM 0 HE3 TRP A 13 15.701 0.279 -9.187 1.00 4.42 H new ATOM 0 HZ2 TRP A 13 11.194 -1.352 -10.556 1.00 14.23 H new ATOM 0 HZ3 TRP A 13 14.474 -1.352 -7.810 1.00 43.01 H new ATOM 0 HH2 TRP A 13 12.250 -2.158 -8.490 1.00 32.53 H new ATOM 206 N PRO A 14 18.670 2.324 -10.785 1.00 24.01 N ATOM 207 CA PRO A 14 20.028 1.819 -10.560 1.00 1.23 C ATOM 208 C PRO A 14 20.668 2.415 -9.311 1.00 4.14 C ATOM 209 O PRO A 14 21.757 2.007 -8.905 1.00 32.52 O ATOM 210 CB PRO A 14 20.785 2.265 -11.813 1.00 51.22 C ATOM 211 CG PRO A 14 20.037 3.456 -12.304 1.00 14.33 C ATOM 212 CD PRO A 14 18.594 3.210 -11.959 1.00 11.04 C ATOM 0 HA PRO A 14 20.040 0.741 -10.399 1.00 1.23 H new ATOM 0 HB2 PRO A 14 21.820 2.515 -11.582 1.00 51.22 H new ATOM 0 HB3 PRO A 14 20.808 1.475 -12.564 1.00 51.22 H new ATOM 0 HG2 PRO A 14 20.401 4.368 -11.831 1.00 14.33 H new ATOM 0 HG3 PRO A 14 20.165 3.581 -13.379 1.00 14.33 H new ATOM 0 HD2 PRO A 14 18.072 4.139 -11.728 1.00 11.04 H new ATOM 0 HD3 PRO A 14 18.058 2.740 -12.783 1.00 11.04 H new ATOM 220 N ILE A 15 19.986 3.382 -8.706 1.00 25.34 N ATOM 221 CA ILE A 15 20.489 4.032 -7.502 1.00 31.03 C ATOM 222 C ILE A 15 19.928 3.373 -6.246 1.00 51.21 C ATOM 223 O ILE A 15 20.517 3.463 -5.169 1.00 12.13 O ATOM 224 CB ILE A 15 20.136 5.531 -7.483 1.00 2.03 C ATOM 225 CG1 ILE A 15 20.747 6.236 -8.695 1.00 41.52 C ATOM 226 CG2 ILE A 15 20.620 6.173 -6.191 1.00 32.53 C ATOM 227 CD1 ILE A 15 22.259 6.208 -8.712 1.00 64.04 C ATOM 0 H ILE A 15 19.084 3.732 -9.030 1.00 25.34 H new ATOM 0 HA ILE A 15 21.573 3.922 -7.513 1.00 31.03 H new ATOM 0 HB ILE A 15 19.052 5.635 -7.534 1.00 2.03 H new ATOM 0 HG12 ILE A 15 20.373 5.767 -9.605 1.00 41.52 H new ATOM 0 HG13 ILE A 15 20.411 7.273 -8.710 1.00 41.52 H new ATOM 0 HG21 ILE A 15 20.363 7.232 -6.193 1.00 32.53 H new ATOM 0 HG22 ILE A 15 20.143 5.685 -5.341 1.00 32.53 H new ATOM 0 HG23 ILE A 15 21.701 6.062 -6.112 1.00 32.53 H new ATOM 0 HD11 ILE A 15 22.623 6.726 -9.599 1.00 64.04 H new ATOM 0 HD12 ILE A 15 22.642 6.703 -7.820 1.00 64.04 H new ATOM 0 HD13 ILE A 15 22.604 5.174 -8.729 1.00 64.04 H new ATOM 239 N VAL A 16 18.786 2.709 -6.393 1.00 31.12 N ATOM 240 CA VAL A 16 18.146 2.032 -5.271 1.00 70.44 C ATOM 241 C VAL A 16 18.555 0.564 -5.209 1.00 43.44 C ATOM 242 O VAL A 16 18.573 -0.042 -4.138 1.00 72.43 O ATOM 243 CB VAL A 16 16.611 2.122 -5.363 1.00 61.52 C ATOM 244 CG1 VAL A 16 16.148 3.557 -5.168 1.00 55.01 C ATOM 245 CG2 VAL A 16 16.124 1.572 -6.696 1.00 24.14 C ATOM 0 H VAL A 16 18.285 2.625 -7.278 1.00 31.12 H new ATOM 0 HA VAL A 16 18.479 2.538 -4.365 1.00 70.44 H new ATOM 0 HB VAL A 16 16.180 1.515 -4.567 1.00 61.52 H new ATOM 0 HG11 VAL A 16 15.061 3.601 -5.236 1.00 55.01 H new ATOM 0 HG12 VAL A 16 16.465 3.911 -4.187 1.00 55.01 H new ATOM 0 HG13 VAL A 16 16.586 4.189 -5.941 1.00 55.01 H new ATOM 0 HG21 VAL A 16 15.037 1.643 -6.744 1.00 24.14 H new ATOM 0 HG22 VAL A 16 16.562 2.150 -7.510 1.00 24.14 H new ATOM 0 HG23 VAL A 16 16.424 0.528 -6.790 1.00 24.14 H new ATOM 255 N LYS A 17 18.885 -0.001 -6.366 1.00 20.45 N ATOM 256 CA LYS A 17 19.297 -1.398 -6.445 1.00 13.05 C ATOM 257 C LYS A 17 20.544 -1.646 -5.602 1.00 71.01 C ATOM 258 O LYS A 17 20.728 -2.731 -5.051 1.00 31.51 O ATOM 259 CB LYS A 17 19.565 -1.791 -7.899 1.00 54.42 C ATOM 260 CG LYS A 17 18.321 -2.238 -8.647 1.00 72.42 C ATOM 261 CD LYS A 17 18.112 -3.739 -8.534 1.00 33.15 C ATOM 262 CE LYS A 17 17.250 -4.092 -7.331 1.00 20.21 C ATOM 263 NZ LYS A 17 16.492 -5.356 -7.544 1.00 23.45 N ATOM 0 H LYS A 17 18.875 0.487 -7.262 1.00 20.45 H new ATOM 0 HA LYS A 17 18.487 -2.012 -6.053 1.00 13.05 H new ATOM 0 HB2 LYS A 17 20.007 -0.942 -8.421 1.00 54.42 H new ATOM 0 HB3 LYS A 17 20.300 -2.596 -7.920 1.00 54.42 H new ATOM 0 HG2 LYS A 17 17.450 -1.717 -8.250 1.00 72.42 H new ATOM 0 HG3 LYS A 17 18.407 -1.960 -9.697 1.00 72.42 H new ATOM 0 HD2 LYS A 17 17.640 -4.111 -9.443 1.00 33.15 H new ATOM 0 HD3 LYS A 17 19.078 -4.237 -8.450 1.00 33.15 H new ATOM 0 HE2 LYS A 17 17.882 -4.192 -6.448 1.00 20.21 H new ATOM 0 HE3 LYS A 17 16.552 -3.279 -7.133 1.00 20.21 H new ATOM 0 HZ1 LYS A 17 15.917 -5.562 -6.702 1.00 23.45 H new ATOM 0 HZ2 LYS A 17 15.870 -5.253 -8.371 1.00 23.45 H new ATOM 0 HZ3 LYS A 17 17.159 -6.137 -7.707 1.00 23.45 H new ATOM 277 N LYS A 18 21.398 -0.633 -5.505 1.00 50.21 N ATOM 278 CA LYS A 18 22.627 -0.739 -4.728 1.00 32.04 C ATOM 279 C LYS A 18 22.330 -0.696 -3.232 1.00 72.00 C ATOM 280 O LYS A 18 22.905 -1.457 -2.453 1.00 54.11 O ATOM 281 CB LYS A 18 23.590 0.391 -5.100 1.00 35.12 C ATOM 282 CG LYS A 18 25.054 -0.001 -5.003 1.00 12.13 C ATOM 283 CD LYS A 18 25.674 0.479 -3.701 1.00 63.14 C ATOM 284 CE LYS A 18 27.185 0.611 -3.820 1.00 30.25 C ATOM 285 NZ LYS A 18 27.822 -0.668 -4.238 1.00 24.43 N ATOM 0 H LYS A 18 21.261 0.272 -5.955 1.00 50.21 H new ATOM 0 HA LYS A 18 23.093 -1.696 -4.961 1.00 32.04 H new ATOM 0 HB2 LYS A 18 23.377 0.718 -6.118 1.00 35.12 H new ATOM 0 HB3 LYS A 18 23.407 1.243 -4.446 1.00 35.12 H new ATOM 0 HG2 LYS A 18 25.147 -1.085 -5.074 1.00 12.13 H new ATOM 0 HG3 LYS A 18 25.602 0.422 -5.845 1.00 12.13 H new ATOM 0 HD2 LYS A 18 25.244 1.442 -3.425 1.00 63.14 H new ATOM 0 HD3 LYS A 18 25.430 -0.220 -2.901 1.00 63.14 H new ATOM 0 HE2 LYS A 18 27.426 1.390 -4.543 1.00 30.25 H new ATOM 0 HE3 LYS A 18 27.599 0.927 -2.862 1.00 30.25 H new ATOM 0 HZ1 LYS A 18 28.856 -0.577 -4.177 1.00 24.43 H new ATOM 0 HZ2 LYS A 18 27.504 -1.435 -3.612 1.00 24.43 H new ATOM 0 HZ3 LYS A 18 27.551 -0.887 -5.218 1.00 24.43 H new ATOM 299 N TYR A 19 21.429 0.197 -2.838 1.00 73.20 N ATOM 300 CA TYR A 19 21.056 0.339 -1.436 1.00 3.15 C ATOM 301 C TYR A 19 19.746 -0.386 -1.144 1.00 11.44 C ATOM 302 O TYR A 19 19.004 -0.009 -0.236 1.00 30.32 O ATOM 303 CB TYR A 19 20.927 1.818 -1.068 1.00 11.20 C ATOM 304 CG TYR A 19 22.193 2.613 -1.299 1.00 75.52 C ATOM 305 CD1 TYR A 19 22.543 3.043 -2.573 1.00 70.42 C ATOM 306 CD2 TYR A 19 23.038 2.932 -0.244 1.00 43.13 C ATOM 307 CE1 TYR A 19 23.699 3.768 -2.789 1.00 53.05 C ATOM 308 CE2 TYR A 19 24.195 3.658 -0.451 1.00 0.30 C ATOM 309 CZ TYR A 19 24.521 4.074 -1.725 1.00 60.22 C ATOM 310 OH TYR A 19 25.673 4.796 -1.935 1.00 43.15 O ATOM 0 H TYR A 19 20.943 0.833 -3.470 1.00 73.20 H new ATOM 0 HA TYR A 19 21.842 -0.112 -0.830 1.00 3.15 H new ATOM 0 HB2 TYR A 19 20.119 2.260 -1.652 1.00 11.20 H new ATOM 0 HB3 TYR A 19 20.644 1.899 -0.019 1.00 11.20 H new ATOM 0 HD1 TYR A 19 21.901 2.807 -3.408 1.00 70.42 H new ATOM 0 HD2 TYR A 19 22.786 2.607 0.755 1.00 43.13 H new ATOM 0 HE1 TYR A 19 23.957 4.093 -3.786 1.00 53.05 H new ATOM 0 HE2 TYR A 19 24.841 3.899 0.380 1.00 0.30 H new ATOM 0 HH TYR A 19 26.137 4.927 -1.082 1.00 43.15 H new ATOM 320 N TYR A 20 19.468 -1.427 -1.919 1.00 63.45 N ATOM 321 CA TYR A 20 18.247 -2.205 -1.747 1.00 21.12 C ATOM 322 C TYR A 20 18.398 -3.211 -0.609 1.00 52.34 C ATOM 323 O TYR A 20 17.466 -3.950 -0.290 1.00 3.41 O ATOM 324 CB TYR A 20 17.894 -2.935 -3.044 1.00 44.41 C ATOM 325 CG TYR A 20 16.565 -3.654 -2.992 1.00 65.12 C ATOM 326 CD1 TYR A 20 15.523 -3.173 -2.209 1.00 62.11 C ATOM 327 CD2 TYR A 20 16.352 -4.815 -3.725 1.00 43.00 C ATOM 328 CE1 TYR A 20 14.307 -3.827 -2.158 1.00 25.31 C ATOM 329 CE2 TYR A 20 15.140 -5.475 -3.681 1.00 54.11 C ATOM 330 CZ TYR A 20 14.120 -4.977 -2.896 1.00 24.40 C ATOM 331 OH TYR A 20 12.911 -5.633 -2.848 1.00 43.34 O ATOM 0 H TYR A 20 20.072 -1.752 -2.674 1.00 63.45 H new ATOM 0 HA TYR A 20 17.441 -1.516 -1.495 1.00 21.12 H new ATOM 0 HB2 TYR A 20 17.877 -2.216 -3.863 1.00 44.41 H new ATOM 0 HB3 TYR A 20 18.679 -3.656 -3.270 1.00 44.41 H new ATOM 0 HD1 TYR A 20 15.666 -2.272 -1.630 1.00 62.11 H new ATOM 0 HD2 TYR A 20 17.148 -5.208 -4.340 1.00 43.00 H new ATOM 0 HE1 TYR A 20 13.507 -3.440 -1.544 1.00 25.31 H new ATOM 0 HE2 TYR A 20 14.991 -6.376 -4.258 1.00 54.11 H new ATOM 0 HH TYR A 20 12.945 -6.424 -3.426 1.00 43.34 H new ATOM 341 N LYS A 21 19.579 -3.233 -0.001 1.00 14.44 N ATOM 342 CA LYS A 21 19.854 -4.145 1.103 1.00 42.20 C ATOM 343 C LYS A 21 19.697 -3.438 2.445 1.00 4.34 C ATOM 344 O LYS A 21 19.673 -4.079 3.495 1.00 22.42 O ATOM 345 CB LYS A 21 21.268 -4.717 0.978 1.00 41.11 C ATOM 346 CG LYS A 21 21.543 -5.873 1.925 1.00 55.45 C ATOM 347 CD LYS A 21 21.705 -7.183 1.172 1.00 1.15 C ATOM 348 CE LYS A 21 20.405 -7.971 1.139 1.00 72.25 C ATOM 349 NZ LYS A 21 20.118 -8.625 2.445 1.00 24.24 N ATOM 0 H LYS A 21 20.361 -2.630 -0.254 1.00 14.44 H new ATOM 0 HA LYS A 21 19.133 -4.961 1.056 1.00 42.20 H new ATOM 0 HB2 LYS A 21 21.426 -5.053 -0.047 1.00 41.11 H new ATOM 0 HB3 LYS A 21 21.990 -3.923 1.168 1.00 41.11 H new ATOM 0 HG2 LYS A 21 22.447 -5.668 2.499 1.00 55.45 H new ATOM 0 HG3 LYS A 21 20.725 -5.962 2.640 1.00 55.45 H new ATOM 0 HD2 LYS A 21 22.035 -6.980 0.153 1.00 1.15 H new ATOM 0 HD3 LYS A 21 22.483 -7.782 1.645 1.00 1.15 H new ATOM 0 HE2 LYS A 21 19.583 -7.304 0.879 1.00 72.25 H new ATOM 0 HE3 LYS A 21 20.460 -8.729 0.358 1.00 72.25 H new ATOM 0 HZ1 LYS A 21 19.290 -9.246 2.348 1.00 24.24 H new ATOM 0 HZ2 LYS A 21 20.941 -9.189 2.739 1.00 24.24 H new ATOM 0 HZ3 LYS A 21 19.923 -7.897 3.162 1.00 24.24 H new ATOM 363 N GLN A 22 19.590 -2.114 2.403 1.00 41.42 N ATOM 364 CA GLN A 22 19.435 -1.321 3.617 1.00 52.24 C ATOM 365 C GLN A 22 18.030 -0.734 3.708 1.00 72.53 C ATOM 366 O GLN A 22 17.357 -0.867 4.730 1.00 11.45 O ATOM 367 CB GLN A 22 20.472 -0.198 3.654 1.00 44.54 C ATOM 368 CG GLN A 22 21.904 -0.695 3.775 1.00 34.24 C ATOM 369 CD GLN A 22 22.587 -0.842 2.430 1.00 31.02 C ATOM 370 OE1 GLN A 22 21.959 -0.692 1.382 1.00 15.50 O ATOM 371 NE2 GLN A 22 23.881 -1.137 2.452 1.00 24.35 N ATOM 0 H GLN A 22 19.608 -1.568 1.542 1.00 41.42 H new ATOM 0 HA GLN A 22 19.591 -1.978 4.472 1.00 52.24 H new ATOM 0 HB2 GLN A 22 20.379 0.401 2.748 1.00 44.54 H new ATOM 0 HB3 GLN A 22 20.253 0.460 4.495 1.00 44.54 H new ATOM 0 HG2 GLN A 22 22.474 -0.002 4.394 1.00 34.24 H new ATOM 0 HG3 GLN A 22 21.908 -1.657 4.287 1.00 34.24 H new ATOM 0 HE21 GLN A 22 24.363 -1.253 3.344 1.00 24.35 H new ATOM 0 HE22 GLN A 22 24.394 -1.248 1.577 1.00 24.35 H new ATOM 380 N ILE A 23 17.594 -0.087 2.633 1.00 54.42 N ATOM 381 CA ILE A 23 16.268 0.519 2.592 1.00 45.11 C ATOM 382 C ILE A 23 15.194 -0.480 3.010 1.00 45.53 C ATOM 383 O ILE A 23 14.597 -0.353 4.078 1.00 23.23 O ATOM 384 CB ILE A 23 15.937 1.054 1.186 1.00 1.12 C ATOM 385 CG1 ILE A 23 16.961 2.110 0.764 1.00 63.50 C ATOM 386 CG2 ILE A 23 14.530 1.632 1.158 1.00 42.24 C ATOM 387 CD1 ILE A 23 17.129 2.223 -0.735 1.00 51.11 C ATOM 0 H ILE A 23 18.139 0.031 1.779 1.00 54.42 H new ATOM 0 HA ILE A 23 16.279 1.352 3.295 1.00 45.11 H new ATOM 0 HB ILE A 23 15.984 0.227 0.478 1.00 1.12 H new ATOM 0 HG12 ILE A 23 16.657 3.078 1.162 1.00 63.50 H new ATOM 0 HG13 ILE A 23 17.925 1.870 1.212 1.00 63.50 H new ATOM 0 HG21 ILE A 23 14.310 2.006 0.158 1.00 42.24 H new ATOM 0 HG22 ILE A 23 13.812 0.855 1.421 1.00 42.24 H new ATOM 0 HG23 ILE A 23 14.458 2.450 1.875 1.00 42.24 H new ATOM 0 HD11 ILE A 23 17.870 2.990 -0.961 1.00 51.11 H new ATOM 0 HD12 ILE A 23 17.463 1.266 -1.137 1.00 51.11 H new ATOM 0 HD13 ILE A 23 16.176 2.494 -1.189 1.00 51.11 H new ATOM 399 N MET A 24 14.955 -1.473 2.160 1.00 24.11 N ATOM 400 CA MET A 24 13.955 -2.496 2.443 1.00 41.11 C ATOM 401 C MET A 24 14.245 -3.187 3.771 1.00 31.14 C ATOM 402 O MET A 24 13.342 -3.727 4.409 1.00 33.24 O ATOM 403 CB MET A 24 13.918 -3.529 1.315 1.00 54.32 C ATOM 404 CG MET A 24 15.104 -4.480 1.322 1.00 54.42 C ATOM 405 SD MET A 24 14.747 -6.028 2.173 1.00 30.52 S ATOM 406 CE MET A 24 15.258 -7.220 0.937 1.00 11.30 C ATOM 0 H MET A 24 15.440 -1.591 1.270 1.00 24.11 H new ATOM 0 HA MET A 24 12.982 -2.009 2.512 1.00 41.11 H new ATOM 0 HB2 MET A 24 12.998 -4.108 1.394 1.00 54.32 H new ATOM 0 HB3 MET A 24 13.886 -3.009 0.358 1.00 54.32 H new ATOM 0 HG2 MET A 24 15.399 -4.694 0.295 1.00 54.42 H new ATOM 0 HG3 MET A 24 15.953 -3.993 1.802 1.00 54.42 H new ATOM 0 HE1 MET A 24 15.098 -8.229 1.317 1.00 11.30 H new ATOM 0 HE2 MET A 24 14.672 -7.077 0.029 1.00 11.30 H new ATOM 0 HE3 MET A 24 16.315 -7.080 0.712 1.00 11.30 H new ATOM 416 N GLN A 25 15.509 -3.166 4.181 1.00 21.00 N ATOM 417 CA GLN A 25 15.916 -3.792 5.433 1.00 23.14 C ATOM 418 C GLN A 25 15.498 -2.942 6.628 1.00 13.13 C ATOM 419 O GLN A 25 15.344 -3.448 7.740 1.00 32.10 O ATOM 420 CB GLN A 25 17.431 -4.008 5.451 1.00 14.13 C ATOM 421 CG GLN A 25 17.940 -4.639 6.737 1.00 10.12 C ATOM 422 CD GLN A 25 17.253 -5.952 7.055 1.00 72.32 C ATOM 423 OE1 GLN A 25 17.329 -6.908 6.283 1.00 75.53 O ATOM 424 NE2 GLN A 25 16.577 -6.006 8.197 1.00 70.14 N ATOM 0 H GLN A 25 16.269 -2.722 3.665 1.00 21.00 H new ATOM 0 HA GLN A 25 15.417 -4.758 5.505 1.00 23.14 H new ATOM 0 HB2 GLN A 25 17.709 -4.643 4.610 1.00 14.13 H new ATOM 0 HB3 GLN A 25 17.928 -3.049 5.305 1.00 14.13 H new ATOM 0 HG2 GLN A 25 19.014 -4.806 6.655 1.00 10.12 H new ATOM 0 HG3 GLN A 25 17.788 -3.944 7.563 1.00 10.12 H new ATOM 0 HE21 GLN A 25 16.540 -5.189 8.807 1.00 70.14 H new ATOM 0 HE22 GLN A 25 16.094 -6.864 8.464 1.00 70.14 H new ATOM 433 N PHE A 26 15.315 -1.647 6.392 1.00 43.00 N ATOM 434 CA PHE A 26 14.916 -0.726 7.449 1.00 13.34 C ATOM 435 C PHE A 26 13.396 -0.671 7.577 1.00 2.15 C ATOM 436 O PHE A 26 12.850 -0.807 8.673 1.00 72.25 O ATOM 437 CB PHE A 26 15.466 0.674 7.170 1.00 1.41 C ATOM 438 CG PHE A 26 16.954 0.779 7.343 1.00 65.22 C ATOM 439 CD1 PHE A 26 17.581 0.197 8.433 1.00 21.20 C ATOM 440 CD2 PHE A 26 17.727 1.458 6.415 1.00 50.51 C ATOM 441 CE1 PHE A 26 18.950 0.292 8.595 1.00 44.23 C ATOM 442 CE2 PHE A 26 19.097 1.557 6.571 1.00 32.21 C ATOM 443 CZ PHE A 26 19.709 0.972 7.662 1.00 63.00 C ATOM 0 H PHE A 26 15.437 -1.212 5.478 1.00 43.00 H new ATOM 0 HA PHE A 26 15.330 -1.091 8.389 1.00 13.34 H new ATOM 0 HB2 PHE A 26 15.206 0.962 6.151 1.00 1.41 H new ATOM 0 HB3 PHE A 26 14.980 1.386 7.837 1.00 1.41 H new ATOM 0 HD1 PHE A 26 16.993 -0.337 9.165 1.00 21.20 H new ATOM 0 HD2 PHE A 26 17.253 1.916 5.559 1.00 50.51 H new ATOM 0 HE1 PHE A 26 19.426 -0.165 9.450 1.00 44.23 H new ATOM 0 HE2 PHE A 26 19.688 2.091 5.841 1.00 32.21 H new ATOM 0 HZ PHE A 26 20.779 1.046 7.786 1.00 63.00 H new ATOM 453 N ILE A 27 12.720 -0.470 6.451 1.00 5.12 N ATOM 454 CA ILE A 27 11.265 -0.397 6.437 1.00 72.41 C ATOM 455 C ILE A 27 10.648 -1.597 7.148 1.00 14.11 C ATOM 456 O ILE A 27 9.562 -1.502 7.719 1.00 72.43 O ATOM 457 CB ILE A 27 10.719 -0.331 4.998 1.00 15.14 C ATOM 458 CG1 ILE A 27 10.960 -1.658 4.276 1.00 0.20 C ATOM 459 CG2 ILE A 27 11.366 0.817 4.239 1.00 53.52 C ATOM 460 CD1 ILE A 27 10.437 -1.677 2.857 1.00 73.21 C ATOM 0 H ILE A 27 13.157 -0.355 5.537 1.00 5.12 H new ATOM 0 HA ILE A 27 10.989 0.516 6.964 1.00 72.41 H new ATOM 0 HB ILE A 27 9.644 -0.153 5.040 1.00 15.14 H new ATOM 0 HG12 ILE A 27 12.030 -1.866 4.263 1.00 0.20 H new ATOM 0 HG13 ILE A 27 10.486 -2.461 4.840 1.00 0.20 H new ATOM 0 HG21 ILE A 27 10.970 0.851 3.224 1.00 53.52 H new ATOM 0 HG22 ILE A 27 11.147 1.757 4.745 1.00 53.52 H new ATOM 0 HG23 ILE A 27 12.445 0.667 4.203 1.00 53.52 H new ATOM 0 HD11 ILE A 27 10.642 -2.648 2.406 1.00 73.21 H new ATOM 0 HD12 ILE A 27 9.361 -1.500 2.863 1.00 73.21 H new ATOM 0 HD13 ILE A 27 10.930 -0.896 2.277 1.00 73.21 H new ATOM 472 N GLY A 28 11.349 -2.726 7.111 1.00 44.31 N ATOM 473 CA GLY A 28 10.856 -3.928 7.757 1.00 13.30 C ATOM 474 C GLY A 28 10.574 -3.719 9.232 1.00 62.42 C ATOM 475 O GLY A 28 9.802 -4.465 9.834 1.00 42.13 O ATOM 0 H GLY A 28 12.250 -2.829 6.645 1.00 44.31 H new ATOM 0 HA2 GLY A 28 9.944 -4.257 7.259 1.00 13.30 H new ATOM 0 HA3 GLY A 28 11.589 -4.726 7.640 1.00 13.30 H new ATOM 479 N GLU A 29 11.203 -2.704 9.815 1.00 3.12 N ATOM 480 CA GLU A 29 11.017 -2.402 11.230 1.00 65.33 C ATOM 481 C GLU A 29 9.897 -1.385 11.426 1.00 2.05 C ATOM 482 O GLU A 29 8.798 -1.731 11.857 1.00 60.31 O ATOM 483 CB GLU A 29 12.318 -1.869 11.835 1.00 34.23 C ATOM 484 CG GLU A 29 12.148 -1.297 13.233 1.00 64.31 C ATOM 485 CD GLU A 29 11.549 -2.296 14.203 1.00 35.23 C ATOM 486 OE1 GLU A 29 11.706 -3.514 13.975 1.00 2.35 O ATOM 487 OE2 GLU A 29 10.921 -1.860 15.191 1.00 3.51 O ATOM 0 H GLU A 29 11.845 -2.077 9.330 1.00 3.12 H new ATOM 0 HA GLU A 29 10.739 -3.325 11.740 1.00 65.33 H new ATOM 0 HB2 GLU A 29 13.051 -2.675 11.868 1.00 34.23 H new ATOM 0 HB3 GLU A 29 12.723 -1.096 11.182 1.00 34.23 H new ATOM 0 HG2 GLU A 29 13.118 -0.969 13.608 1.00 64.31 H new ATOM 0 HG3 GLU A 29 11.510 -0.415 13.185 1.00 64.31 H new ATOM 494 N GLY A 30 10.186 -0.127 11.108 1.00 14.41 N ATOM 495 CA GLY A 30 9.194 0.922 11.257 1.00 12.31 C ATOM 496 C GLY A 30 9.749 2.295 10.934 1.00 52.31 C ATOM 497 O GLY A 30 9.465 3.267 11.634 1.00 0.20 O ATOM 0 H GLY A 30 11.089 0.184 10.750 1.00 14.41 H new ATOM 0 HA2 GLY A 30 8.347 0.713 10.603 1.00 12.31 H new ATOM 0 HA3 GLY A 30 8.816 0.918 12.279 1.00 12.31 H new ATOM 501 N TRP A 31 10.543 2.375 9.872 1.00 12.54 N ATOM 502 CA TRP A 31 11.141 3.640 9.459 1.00 13.12 C ATOM 503 C TRP A 31 10.077 4.600 8.938 1.00 3.42 C ATOM 504 O TRP A 31 8.892 4.271 8.909 1.00 52.51 O ATOM 505 CB TRP A 31 12.200 3.399 8.382 1.00 12.33 C ATOM 506 CG TRP A 31 13.583 3.238 8.935 1.00 24.24 C ATOM 507 CD1 TRP A 31 13.961 2.444 9.981 1.00 54.12 C ATOM 508 CD2 TRP A 31 14.772 3.888 8.473 1.00 64.41 C ATOM 509 NE1 TRP A 31 15.313 2.561 10.196 1.00 13.41 N ATOM 510 CE2 TRP A 31 15.834 3.440 9.284 1.00 51.22 C ATOM 511 CE3 TRP A 31 15.044 4.802 7.452 1.00 62.13 C ATOM 512 CZ2 TRP A 31 17.143 3.878 9.104 1.00 42.11 C ATOM 513 CZ3 TRP A 31 16.344 5.236 7.275 1.00 62.22 C ATOM 514 CH2 TRP A 31 17.381 4.773 8.097 1.00 54.53 C ATOM 0 H TRP A 31 10.788 1.580 9.282 1.00 12.54 H new ATOM 0 HA TRP A 31 11.615 4.091 10.330 1.00 13.12 H new ATOM 0 HB2 TRP A 31 11.936 2.505 7.817 1.00 12.33 H new ATOM 0 HB3 TRP A 31 12.192 4.234 7.681 1.00 12.33 H new ATOM 0 HD1 TRP A 31 13.295 1.817 10.555 1.00 54.12 H new ATOM 0 HE1 TRP A 31 15.843 2.072 10.918 1.00 13.41 H new ATOM 0 HE3 TRP A 31 14.252 5.163 6.812 1.00 62.13 H new ATOM 0 HZ2 TRP A 31 17.943 3.524 9.737 1.00 42.11 H new ATOM 0 HZ3 TRP A 31 16.565 5.944 6.490 1.00 62.22 H new ATOM 0 HH2 TRP A 31 18.387 5.130 7.932 1.00 54.53 H new ATOM 525 N ALA A 32 10.509 5.788 8.528 1.00 51.44 N ATOM 526 CA ALA A 32 9.593 6.795 8.006 1.00 43.25 C ATOM 527 C ALA A 32 9.658 6.859 6.483 1.00 12.23 C ATOM 528 O ALA A 32 10.261 5.998 5.842 1.00 52.43 O ATOM 529 CB ALA A 32 9.908 8.157 8.607 1.00 52.13 C ATOM 0 H ALA A 32 11.487 6.077 8.547 1.00 51.44 H new ATOM 0 HA ALA A 32 8.580 6.511 8.289 1.00 43.25 H new ATOM 0 HB1 ALA A 32 9.216 8.899 8.208 1.00 52.13 H new ATOM 0 HB2 ALA A 32 9.804 8.109 9.691 1.00 52.13 H new ATOM 0 HB3 ALA A 32 10.930 8.439 8.353 1.00 52.13 H new ATOM 535 N ILE A 33 9.033 7.883 5.912 1.00 75.11 N ATOM 536 CA ILE A 33 9.020 8.058 4.465 1.00 52.31 C ATOM 537 C ILE A 33 10.114 9.022 4.018 1.00 21.13 C ATOM 538 O ILE A 33 10.538 9.004 2.864 1.00 73.35 O ATOM 539 CB ILE A 33 7.658 8.583 3.973 1.00 33.43 C ATOM 540 CG1 ILE A 33 7.590 8.536 2.445 1.00 31.45 C ATOM 541 CG2 ILE A 33 7.423 9.999 4.476 1.00 13.11 C ATOM 542 CD1 ILE A 33 7.711 7.139 1.878 1.00 73.31 C ATOM 0 H ILE A 33 8.529 8.604 6.429 1.00 75.11 H new ATOM 0 HA ILE A 33 9.202 7.076 4.027 1.00 52.31 H new ATOM 0 HB ILE A 33 6.872 7.942 4.372 1.00 33.43 H new ATOM 0 HG12 ILE A 33 6.646 8.972 2.118 1.00 31.45 H new ATOM 0 HG13 ILE A 33 8.387 9.156 2.035 1.00 31.45 H new ATOM 0 HG21 ILE A 33 6.457 10.356 4.120 1.00 13.11 H new ATOM 0 HG22 ILE A 33 7.433 10.004 5.566 1.00 13.11 H new ATOM 0 HG23 ILE A 33 8.211 10.653 4.103 1.00 13.11 H new ATOM 0 HD11 ILE A 33 7.655 7.182 0.790 1.00 73.31 H new ATOM 0 HD12 ILE A 33 8.667 6.707 2.175 1.00 73.31 H new ATOM 0 HD13 ILE A 33 6.899 6.520 2.259 1.00 73.31 H new ATOM 554 N ASN A 34 10.569 9.862 4.943 1.00 73.14 N ATOM 555 CA ASN A 34 11.615 10.833 4.645 1.00 63.24 C ATOM 556 C ASN A 34 12.973 10.336 5.132 1.00 60.22 C ATOM 557 O ASN A 34 14.018 10.800 4.675 1.00 55.43 O ATOM 558 CB ASN A 34 11.290 12.180 5.293 1.00 20.21 C ATOM 559 CG ASN A 34 12.432 13.170 5.173 1.00 40.33 C ATOM 560 OD1 ASN A 34 12.518 13.920 4.200 1.00 65.32 O ATOM 561 ND2 ASN A 34 13.316 13.177 6.164 1.00 52.51 N ATOM 0 H ASN A 34 10.230 9.889 5.904 1.00 73.14 H new ATOM 0 HA ASN A 34 11.661 10.960 3.563 1.00 63.24 H new ATOM 0 HB2 ASN A 34 10.399 12.599 4.826 1.00 20.21 H new ATOM 0 HB3 ASN A 34 11.055 12.026 6.346 1.00 20.21 H new ATOM 0 HD21 ASN A 34 14.106 13.822 6.138 1.00 52.51 H new ATOM 0 HD22 ASN A 34 13.205 12.538 6.951 1.00 52.51 H new ATOM 568 N LYS A 35 12.951 9.388 6.062 1.00 34.34 N ATOM 569 CA LYS A 35 14.178 8.825 6.612 1.00 65.24 C ATOM 570 C LYS A 35 15.039 8.217 5.509 1.00 61.32 C ATOM 571 O LYS A 35 16.156 8.670 5.260 1.00 44.44 O ATOM 572 CB LYS A 35 13.851 7.761 7.662 1.00 10.54 C ATOM 573 CG LYS A 35 13.095 8.305 8.863 1.00 63.14 C ATOM 574 CD LYS A 35 14.043 8.760 9.959 1.00 5.21 C ATOM 575 CE LYS A 35 14.258 7.671 10.998 1.00 21.54 C ATOM 576 NZ LYS A 35 15.440 6.823 10.678 1.00 42.42 N ATOM 0 H LYS A 35 12.095 8.993 6.451 1.00 34.34 H new ATOM 0 HA LYS A 35 14.738 9.632 7.084 1.00 65.24 H new ATOM 0 HB2 LYS A 35 13.259 6.973 7.197 1.00 10.54 H new ATOM 0 HB3 LYS A 35 14.779 7.303 8.004 1.00 10.54 H new ATOM 0 HG2 LYS A 35 12.469 9.141 8.552 1.00 63.14 H new ATOM 0 HG3 LYS A 35 12.428 7.536 9.253 1.00 63.14 H new ATOM 0 HD2 LYS A 35 15.001 9.040 9.520 1.00 5.21 H new ATOM 0 HD3 LYS A 35 13.642 9.651 10.442 1.00 5.21 H new ATOM 0 HE2 LYS A 35 14.393 8.127 11.979 1.00 21.54 H new ATOM 0 HE3 LYS A 35 13.368 7.045 11.057 1.00 21.54 H new ATOM 0 HZ1 LYS A 35 15.789 6.372 11.548 1.00 42.42 H new ATOM 0 HZ2 LYS A 35 15.166 6.090 9.993 1.00 42.42 H new ATOM 0 HZ3 LYS A 35 16.191 7.415 10.269 1.00 42.42 H new ATOM 590 N ILE A 36 14.511 7.190 4.851 1.00 24.22 N ATOM 591 CA ILE A 36 15.231 6.522 3.774 1.00 40.45 C ATOM 592 C ILE A 36 15.744 7.529 2.749 1.00 24.14 C ATOM 593 O ILE A 36 16.823 7.356 2.182 1.00 44.33 O ATOM 594 CB ILE A 36 14.342 5.488 3.059 1.00 74.12 C ATOM 595 CG1 ILE A 36 12.962 6.082 2.770 1.00 14.31 C ATOM 596 CG2 ILE A 36 14.216 4.227 3.900 1.00 74.50 C ATOM 597 CD1 ILE A 36 12.101 5.210 1.883 1.00 23.44 C ATOM 0 H ILE A 36 13.588 6.803 5.045 1.00 24.22 H new ATOM 0 HA ILE A 36 16.077 6.008 4.231 1.00 40.45 H new ATOM 0 HB ILE A 36 14.809 5.224 2.110 1.00 74.12 H new ATOM 0 HG12 ILE A 36 12.443 6.250 3.714 1.00 14.31 H new ATOM 0 HG13 ILE A 36 13.087 7.056 2.297 1.00 14.31 H new ATOM 0 HG21 ILE A 36 13.585 3.505 3.381 1.00 74.50 H new ATOM 0 HG22 ILE A 36 15.204 3.796 4.060 1.00 74.50 H new ATOM 0 HG23 ILE A 36 13.769 4.475 4.863 1.00 74.50 H new ATOM 0 HD11 ILE A 36 11.138 5.694 1.721 1.00 23.44 H new ATOM 0 HD12 ILE A 36 12.599 5.062 0.925 1.00 23.44 H new ATOM 0 HD13 ILE A 36 11.945 4.244 2.363 1.00 23.44 H new ATOM 609 N ILE A 37 14.965 8.580 2.520 1.00 43.43 N ATOM 610 CA ILE A 37 15.343 9.616 1.566 1.00 13.32 C ATOM 611 C ILE A 37 16.648 10.290 1.975 1.00 41.41 C ATOM 612 O ILE A 37 17.620 10.294 1.219 1.00 10.02 O ATOM 613 CB ILE A 37 14.244 10.688 1.435 1.00 61.55 C ATOM 614 CG1 ILE A 37 12.933 10.050 0.968 1.00 4.53 C ATOM 615 CG2 ILE A 37 14.682 11.779 0.469 1.00 14.02 C ATOM 616 CD1 ILE A 37 11.765 11.011 0.958 1.00 32.24 C ATOM 0 H ILE A 37 14.069 8.737 2.981 1.00 43.43 H new ATOM 0 HA ILE A 37 15.477 9.124 0.602 1.00 13.32 H new ATOM 0 HB ILE A 37 14.078 11.140 2.413 1.00 61.55 H new ATOM 0 HG12 ILE A 37 13.071 9.648 -0.036 1.00 4.53 H new ATOM 0 HG13 ILE A 37 12.695 9.208 1.619 1.00 4.53 H new ATOM 0 HG21 ILE A 37 13.896 12.529 0.387 1.00 14.02 H new ATOM 0 HG22 ILE A 37 15.594 12.248 0.839 1.00 14.02 H new ATOM 0 HG23 ILE A 37 14.871 11.342 -0.512 1.00 14.02 H new ATOM 0 HD11 ILE A 37 10.869 10.492 0.617 1.00 32.24 H new ATOM 0 HD12 ILE A 37 11.601 11.394 1.965 1.00 32.24 H new ATOM 0 HD13 ILE A 37 11.982 11.840 0.285 1.00 32.24 H new ATOM 628 N ASP A 38 16.663 10.859 3.176 1.00 62.54 N ATOM 629 CA ASP A 38 17.850 11.534 3.687 1.00 24.41 C ATOM 630 C ASP A 38 18.994 10.544 3.888 1.00 41.34 C ATOM 631 O ASP A 38 20.166 10.921 3.858 1.00 33.11 O ATOM 632 CB ASP A 38 17.533 12.240 5.006 1.00 21.32 C ATOM 633 CG ASP A 38 18.518 13.349 5.321 1.00 72.33 C ATOM 634 OD1 ASP A 38 19.619 13.040 5.822 1.00 3.13 O ATOM 635 OD2 ASP A 38 18.187 14.525 5.065 1.00 43.25 O ATOM 0 H ASP A 38 15.867 10.866 3.813 1.00 62.54 H new ATOM 0 HA ASP A 38 18.160 12.276 2.952 1.00 24.41 H new ATOM 0 HB2 ASP A 38 16.526 12.655 4.960 1.00 21.32 H new ATOM 0 HB3 ASP A 38 17.540 11.511 5.816 1.00 21.32 H new ATOM 640 N TRP A 39 18.646 9.279 4.092 1.00 12.25 N ATOM 641 CA TRP A 39 19.644 8.236 4.299 1.00 32.22 C ATOM 642 C TRP A 39 20.463 8.007 3.034 1.00 54.34 C ATOM 643 O TRP A 39 21.691 8.098 3.053 1.00 15.03 O ATOM 644 CB TRP A 39 18.967 6.932 4.726 1.00 4.12 C ATOM 645 CG TRP A 39 19.934 5.890 5.202 1.00 34.15 C ATOM 646 CD1 TRP A 39 20.440 5.757 6.464 1.00 41.32 C ATOM 647 CD2 TRP A 39 20.510 4.836 4.423 1.00 5.35 C ATOM 648 NE1 TRP A 39 21.297 4.685 6.516 1.00 62.42 N ATOM 649 CE2 TRP A 39 21.357 4.102 5.277 1.00 11.34 C ATOM 650 CE3 TRP A 39 20.393 4.440 3.089 1.00 51.14 C ATOM 651 CZ2 TRP A 39 22.081 2.997 4.837 1.00 11.44 C ATOM 652 CZ3 TRP A 39 21.112 3.343 2.653 1.00 3.44 C ATOM 653 CH2 TRP A 39 21.947 2.632 3.526 1.00 71.14 C ATOM 0 H TRP A 39 17.681 8.951 4.119 1.00 12.25 H new ATOM 0 HA TRP A 39 20.318 8.564 5.091 1.00 32.22 H new ATOM 0 HB2 TRP A 39 18.253 7.145 5.521 1.00 4.12 H new ATOM 0 HB3 TRP A 39 18.399 6.534 3.885 1.00 4.12 H new ATOM 0 HD1 TRP A 39 20.201 6.400 7.298 1.00 41.32 H new ATOM 0 HE1 TRP A 39 21.806 4.373 7.343 1.00 62.42 H new ATOM 0 HE3 TRP A 39 19.752 4.982 2.410 1.00 51.14 H new ATOM 0 HZ2 TRP A 39 22.725 2.448 5.507 1.00 11.44 H new ATOM 0 HZ3 TRP A 39 21.029 3.029 1.623 1.00 3.44 H new ATOM 0 HH2 TRP A 39 22.496 1.779 3.156 1.00 71.14 H new ATOM 664 N ILE A 40 19.776 7.711 1.935 1.00 1.02 N ATOM 665 CA ILE A 40 20.441 7.471 0.661 1.00 42.24 C ATOM 666 C ILE A 40 21.166 8.722 0.175 1.00 25.41 C ATOM 667 O ILE A 40 22.295 8.649 -0.313 1.00 34.23 O ATOM 668 CB ILE A 40 19.441 7.019 -0.420 1.00 2.30 C ATOM 669 CG1 ILE A 40 18.735 5.733 0.013 1.00 22.14 C ATOM 670 CG2 ILE A 40 20.153 6.817 -1.749 1.00 41.22 C ATOM 671 CD1 ILE A 40 17.438 5.478 -0.722 1.00 42.20 C ATOM 0 H ILE A 40 18.760 7.632 1.902 1.00 1.02 H new ATOM 0 HA ILE A 40 21.167 6.675 0.829 1.00 42.24 H new ATOM 0 HB ILE A 40 18.690 7.798 -0.547 1.00 2.30 H new ATOM 0 HG12 ILE A 40 19.406 4.889 -0.147 1.00 22.14 H new ATOM 0 HG13 ILE A 40 18.533 5.782 1.083 1.00 22.14 H new ATOM 0 HG21 ILE A 40 19.433 6.498 -2.503 1.00 41.22 H new ATOM 0 HG22 ILE A 40 20.614 7.754 -2.061 1.00 41.22 H new ATOM 0 HG23 ILE A 40 20.923 6.054 -1.637 1.00 41.22 H new ATOM 0 HD11 ILE A 40 16.993 4.550 -0.364 1.00 42.20 H new ATOM 0 HD12 ILE A 40 16.749 6.304 -0.542 1.00 42.20 H new ATOM 0 HD13 ILE A 40 17.635 5.397 -1.791 1.00 42.20 H new ATOM 683 N LYS A 41 20.512 9.870 0.314 1.00 61.34 N ATOM 684 CA LYS A 41 21.094 11.138 -0.107 1.00 44.45 C ATOM 685 C LYS A 41 22.414 11.397 0.613 1.00 14.41 C ATOM 686 O LYS A 41 23.364 11.912 0.024 1.00 43.20 O ATOM 687 CB LYS A 41 20.119 12.286 0.164 1.00 31.10 C ATOM 688 CG LYS A 41 20.021 13.284 -0.977 1.00 23.03 C ATOM 689 CD LYS A 41 19.153 14.474 -0.604 1.00 33.32 C ATOM 690 CE LYS A 41 19.780 15.294 0.513 1.00 62.30 C ATOM 691 NZ LYS A 41 19.480 16.745 0.371 1.00 44.41 N ATOM 0 H LYS A 41 19.578 9.948 0.715 1.00 61.34 H new ATOM 0 HA LYS A 41 21.290 11.081 -1.178 1.00 44.45 H new ATOM 0 HB2 LYS A 41 19.130 11.873 0.360 1.00 31.10 H new ATOM 0 HB3 LYS A 41 20.430 12.810 1.068 1.00 31.10 H new ATOM 0 HG2 LYS A 41 21.019 13.630 -1.245 1.00 23.03 H new ATOM 0 HG3 LYS A 41 19.607 12.792 -1.857 1.00 23.03 H new ATOM 0 HD2 LYS A 41 19.003 15.105 -1.480 1.00 33.32 H new ATOM 0 HD3 LYS A 41 18.169 14.124 -0.291 1.00 33.32 H new ATOM 0 HE2 LYS A 41 19.411 14.939 1.475 1.00 62.30 H new ATOM 0 HE3 LYS A 41 20.860 15.144 0.511 1.00 62.30 H new ATOM 0 HZ1 LYS A 41 19.925 17.269 1.151 1.00 44.41 H new ATOM 0 HZ2 LYS A 41 19.855 17.090 -0.536 1.00 44.41 H new ATOM 0 HZ3 LYS A 41 18.451 16.891 0.398 1.00 44.41 H new ATOM 705 N LYS A 42 22.466 11.036 1.891 1.00 55.13 N ATOM 706 CA LYS A 42 23.669 11.226 2.692 1.00 52.32 C ATOM 707 C LYS A 42 24.783 10.293 2.230 1.00 22.20 C ATOM 708 O LYS A 42 25.926 10.715 2.052 1.00 62.15 O ATOM 709 CB LYS A 42 23.365 10.982 4.172 1.00 50.13 C ATOM 710 CG LYS A 42 24.592 11.050 5.064 1.00 42.50 C ATOM 711 CD LYS A 42 24.238 11.520 6.465 1.00 73.10 C ATOM 712 CE LYS A 42 25.484 11.789 7.295 1.00 53.13 C ATOM 713 NZ LYS A 42 25.180 11.835 8.752 1.00 45.31 N ATOM 0 H LYS A 42 21.688 10.610 2.394 1.00 55.13 H new ATOM 0 HA LYS A 42 24.004 12.255 2.561 1.00 52.32 H new ATOM 0 HB2 LYS A 42 22.638 11.720 4.511 1.00 50.13 H new ATOM 0 HB3 LYS A 42 22.900 10.002 4.282 1.00 50.13 H new ATOM 0 HG2 LYS A 42 25.060 10.067 5.116 1.00 42.50 H new ATOM 0 HG3 LYS A 42 25.324 11.728 4.626 1.00 42.50 H new ATOM 0 HD2 LYS A 42 23.637 12.427 6.404 1.00 73.10 H new ATOM 0 HD3 LYS A 42 23.626 10.765 6.959 1.00 73.10 H new ATOM 0 HE2 LYS A 42 26.223 11.012 7.103 1.00 53.13 H new ATOM 0 HE3 LYS A 42 25.929 12.735 6.987 1.00 53.13 H new ATOM 0 HZ1 LYS A 42 26.055 12.020 9.283 1.00 45.31 H new ATOM 0 HZ2 LYS A 42 24.494 12.593 8.940 1.00 45.31 H new ATOM 0 HZ3 LYS A 42 24.779 10.923 9.052 1.00 45.31 H new ATOM 727 N HIS A 43 24.443 9.022 2.037 1.00 52.42 N ATOM 728 CA HIS A 43 25.415 8.029 1.593 1.00 11.53 C ATOM 729 C HIS A 43 26.060 8.451 0.276 1.00 33.13 C ATOM 730 O HIS A 43 27.274 8.644 0.203 1.00 73.35 O ATOM 731 CB HIS A 43 24.744 6.665 1.433 1.00 64.25 C ATOM 732 CG HIS A 43 24.763 5.837 2.681 1.00 44.42 C ATOM 733 ND1 HIS A 43 25.512 4.686 2.810 1.00 52.45 N ATOM 734 CD2 HIS A 43 24.121 6.001 3.861 1.00 22.21 C ATOM 735 CE1 HIS A 43 25.328 4.177 4.014 1.00 33.43 C ATOM 736 NE2 HIS A 43 24.489 4.956 4.673 1.00 75.34 N ATOM 0 H HIS A 43 23.502 8.656 2.181 1.00 52.42 H new ATOM 0 HA HIS A 43 26.195 7.955 2.351 1.00 11.53 H new ATOM 0 HB2 HIS A 43 23.710 6.812 1.121 1.00 64.25 H new ATOM 0 HB3 HIS A 43 25.243 6.115 0.635 1.00 64.25 H new ATOM 0 HD2 HIS A 43 23.445 6.804 4.117 1.00 22.21 H new ATOM 0 HE1 HIS A 43 25.786 3.276 4.396 1.00 33.43 H new ATOM 0 HE2 HIS A 43 24.167 4.806 5.629 1.00 75.34 H new ATOM 744 N ILE A 44 25.240 8.591 -0.760 1.00 1.10 N ATOM 745 CA ILE A 44 25.731 8.990 -2.073 1.00 61.32 C ATOM 746 C ILE A 44 26.580 10.253 -1.982 1.00 53.45 C ATOM 747 O ILE A 44 27.198 10.671 -2.962 1.00 31.41 O ATOM 748 CB ILE A 44 24.572 9.233 -3.058 1.00 31.13 C ATOM 749 CG1 ILE A 44 23.737 10.435 -2.610 1.00 23.42 C ATOM 750 CG2 ILE A 44 23.702 7.990 -3.170 1.00 24.53 C ATOM 751 CD1 ILE A 44 22.592 10.757 -3.544 1.00 62.12 C ATOM 0 H ILE A 44 24.233 8.434 -0.716 1.00 1.10 H new ATOM 0 HA ILE A 44 26.345 8.169 -2.443 1.00 61.32 H new ATOM 0 HB ILE A 44 24.990 9.450 -4.041 1.00 31.13 H new ATOM 0 HG12 ILE A 44 23.339 10.240 -1.614 1.00 23.42 H new ATOM 0 HG13 ILE A 44 24.385 11.307 -2.529 1.00 23.42 H new ATOM 0 HG21 ILE A 44 22.888 8.178 -3.870 1.00 24.53 H new ATOM 0 HG22 ILE A 44 24.304 7.156 -3.530 1.00 24.53 H new ATOM 0 HG23 ILE A 44 23.290 7.745 -2.191 1.00 24.53 H new ATOM 0 HD11 ILE A 44 22.044 11.619 -3.164 1.00 62.12 H new ATOM 0 HD12 ILE A 44 22.984 10.984 -4.535 1.00 62.12 H new ATOM 0 HD13 ILE A 44 21.921 9.900 -3.607 1.00 62.12 H new