USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 274 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 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 26 MET CE :methyl -130:sc= -0.435 (180deg=-1.39) USER MOD Set 2.1: A 24 HIS : no HD1:sc= -1.25 X(o=-0.099,f=0.14) USER MOD Set 2.2: A 25 THR OG1 : rot 41:sc= 1.15 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 179:sc= 0 (180deg=-0.00255) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.16) USER MOD Single : A 21 THR OG1 : rot 100:sc= 0.423 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 164:sc= -0.018 (180deg=-0.251) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.484 8.261 -1.052 1.00 11.42 N ATOM 2 CA LYS A 1 2.343 7.098 -0.866 1.00 41.02 C ATOM 3 C LYS A 1 1.686 5.841 -1.428 1.00 43.33 C ATOM 4 O LYS A 1 1.459 4.871 -0.706 1.00 34.14 O ATOM 5 CB LYS A 1 2.657 6.902 0.619 1.00 71.23 C ATOM 6 CG LYS A 1 3.873 6.028 0.873 1.00 34.42 C ATOM 7 CD LYS A 1 3.757 5.282 2.192 1.00 21.20 C ATOM 8 CE LYS A 1 5.125 4.986 2.787 1.00 63.24 C ATOM 9 NZ LYS A 1 5.699 6.174 3.477 1.00 41.13 N ATOM 0 H1 LYS A 1 1.952 9.104 -0.662 1.00 11.42 H new ATOM 0 H2 LYS A 1 1.306 8.402 -2.067 1.00 11.42 H new ATOM 0 H3 LYS A 1 0.581 8.108 -0.560 1.00 11.42 H new ATOM 0 HA LYS A 1 3.273 7.274 -1.407 1.00 41.02 H new ATOM 0 HB2 LYS A 1 2.818 7.877 1.080 1.00 71.23 H new ATOM 0 HB3 LYS A 1 1.791 6.457 1.109 1.00 71.23 H new ATOM 0 HG2 LYS A 1 3.985 5.313 0.058 1.00 34.42 H new ATOM 0 HG3 LYS A 1 4.771 6.646 0.881 1.00 34.42 H new ATOM 0 HD2 LYS A 1 3.173 5.875 2.896 1.00 21.20 H new ATOM 0 HD3 LYS A 1 3.217 4.348 2.037 1.00 21.20 H new ATOM 0 HE2 LYS A 1 5.043 4.160 3.494 1.00 63.24 H new ATOM 0 HE3 LYS A 1 5.802 4.663 1.997 1.00 63.24 H new ATOM 0 HZ1 LYS A 1 6.631 5.931 3.869 1.00 41.13 H new ATOM 0 HZ2 LYS A 1 5.802 6.954 2.797 1.00 41.13 H new ATOM 0 HZ3 LYS A 1 5.065 6.468 4.248 1.00 41.13 H new ATOM 23 N LYS A 2 1.385 5.865 -2.722 1.00 60.11 N ATOM 24 CA LYS A 2 0.757 4.727 -3.383 1.00 30.12 C ATOM 25 C LYS A 2 1.514 4.349 -4.652 1.00 54.33 C ATOM 26 O LYS A 2 1.558 5.119 -5.612 1.00 11.21 O ATOM 27 CB LYS A 2 -0.700 5.048 -3.722 1.00 14.25 C ATOM 28 CG LYS A 2 -1.507 5.539 -2.532 1.00 53.20 C ATOM 29 CD LYS A 2 -2.976 5.702 -2.884 1.00 14.41 C ATOM 30 CE LYS A 2 -3.612 6.845 -2.107 1.00 41.43 C ATOM 31 NZ LYS A 2 -5.056 6.600 -1.842 1.00 34.25 N ATOM 0 H LYS A 2 1.566 6.661 -3.334 1.00 60.11 H new ATOM 0 HA LYS A 2 0.786 3.880 -2.698 1.00 30.12 H new ATOM 0 HB2 LYS A 2 -0.724 5.807 -4.504 1.00 14.25 H new ATOM 0 HB3 LYS A 2 -1.175 4.155 -4.129 1.00 14.25 H new ATOM 0 HG2 LYS A 2 -1.406 4.834 -1.707 1.00 53.20 H new ATOM 0 HG3 LYS A 2 -1.106 6.493 -2.188 1.00 53.20 H new ATOM 0 HD2 LYS A 2 -3.077 5.887 -3.953 1.00 14.41 H new ATOM 0 HD3 LYS A 2 -3.508 4.775 -2.670 1.00 14.41 H new ATOM 0 HE2 LYS A 2 -3.087 6.978 -1.161 1.00 41.43 H new ATOM 0 HE3 LYS A 2 -3.498 7.773 -2.668 1.00 41.43 H new ATOM 0 HZ1 LYS A 2 -5.452 7.401 -1.311 1.00 34.25 H new ATOM 0 HZ2 LYS A 2 -5.562 6.499 -2.745 1.00 34.25 H new ATOM 0 HZ3 LYS A 2 -5.164 5.728 -1.285 1.00 34.25 H new ATOM 45 N ARG A 3 2.106 3.160 -4.651 1.00 31.50 N ATOM 46 CA ARG A 3 2.860 2.680 -5.803 1.00 2.31 C ATOM 47 C ARG A 3 1.922 2.161 -6.889 1.00 25.11 C ATOM 48 O ARG A 3 0.924 1.501 -6.598 1.00 43.31 O ATOM 49 CB ARG A 3 3.830 1.575 -5.380 1.00 41.34 C ATOM 50 CG ARG A 3 4.715 1.958 -4.206 1.00 3.33 C ATOM 51 CD ARG A 3 4.394 1.129 -2.972 1.00 54.22 C ATOM 52 NE ARG A 3 5.279 -0.025 -2.842 1.00 41.21 N ATOM 53 CZ ARG A 3 5.246 -0.865 -1.813 1.00 54.45 C ATOM 54 NH1 ARG A 3 4.375 -0.680 -0.831 1.00 31.12 N ATOM 55 NH2 ARG A 3 6.084 -1.892 -1.767 1.00 21.14 N ATOM 0 H ARG A 3 2.078 2.511 -3.865 1.00 31.50 H new ATOM 0 HA ARG A 3 3.428 3.517 -6.208 1.00 2.31 H new ATOM 0 HB2 ARG A 3 3.260 0.683 -5.119 1.00 41.34 H new ATOM 0 HB3 ARG A 3 4.461 1.312 -6.229 1.00 41.34 H new ATOM 0 HG2 ARG A 3 5.761 1.818 -4.477 1.00 3.33 H new ATOM 0 HG3 ARG A 3 4.583 3.016 -3.979 1.00 3.33 H new ATOM 0 HD2 ARG A 3 4.480 1.754 -2.083 1.00 54.22 H new ATOM 0 HD3 ARG A 3 3.360 0.789 -3.023 1.00 54.22 H new ATOM 0 HE ARG A 3 5.960 -0.196 -3.582 1.00 41.21 H new ATOM 0 HH11 ARG A 3 3.729 0.108 -0.864 1.00 31.12 H new ATOM 0 HH12 ARG A 3 4.351 -1.326 -0.042 1.00 31.12 H new ATOM 0 HH21 ARG A 3 6.754 -2.037 -2.522 1.00 21.14 H new ATOM 0 HH22 ARG A 3 6.058 -2.536 -0.977 1.00 21.14 H new ATOM 69 N TYR A 4 2.250 2.463 -8.140 1.00 50.51 N ATOM 70 CA TYR A 4 1.436 2.030 -9.269 1.00 51.04 C ATOM 71 C TYR A 4 0.024 2.600 -9.174 1.00 31.24 C ATOM 72 O TYR A 4 -0.927 2.027 -9.706 1.00 41.32 O ATOM 73 CB TYR A 4 1.379 0.503 -9.327 1.00 75.43 C ATOM 74 CG TYR A 4 1.822 -0.070 -10.654 1.00 63.24 C ATOM 75 CD1 TYR A 4 3.163 -0.075 -11.018 1.00 41.42 C ATOM 76 CD2 TYR A 4 0.900 -0.608 -11.544 1.00 43.12 C ATOM 77 CE1 TYR A 4 3.573 -0.596 -12.230 1.00 73.11 C ATOM 78 CE2 TYR A 4 1.301 -1.133 -12.758 1.00 0.05 C ATOM 79 CZ TYR A 4 2.638 -1.124 -13.096 1.00 61.31 C ATOM 80 OH TYR A 4 3.042 -1.646 -14.304 1.00 22.14 O ATOM 0 H TYR A 4 3.074 3.006 -8.398 1.00 50.51 H new ATOM 0 HA TYR A 4 1.898 2.405 -10.182 1.00 51.04 H new ATOM 0 HB2 TYR A 4 2.008 0.094 -8.536 1.00 75.43 H new ATOM 0 HB3 TYR A 4 0.359 0.178 -9.123 1.00 75.43 H new ATOM 0 HD1 TYR A 4 3.898 0.336 -10.341 1.00 41.42 H new ATOM 0 HD2 TYR A 4 -0.148 -0.616 -11.282 1.00 43.12 H new ATOM 0 HE1 TYR A 4 4.619 -0.590 -12.498 1.00 73.11 H new ATOM 0 HE2 TYR A 4 0.572 -1.548 -13.438 1.00 0.05 H new ATOM 0 HH TYR A 4 2.261 -1.978 -14.794 1.00 22.14 H new ATOM 90 N VAL A 5 -0.105 3.733 -8.490 1.00 61.15 N ATOM 91 CA VAL A 5 -1.399 4.383 -8.325 1.00 54.11 C ATOM 92 C VAL A 5 -1.259 5.901 -8.350 1.00 31.14 C ATOM 93 O VAL A 5 -1.911 6.582 -9.140 1.00 71.05 O ATOM 94 CB VAL A 5 -2.075 3.962 -7.006 1.00 45.13 C ATOM 95 CG1 VAL A 5 -3.411 4.670 -6.841 1.00 23.24 C ATOM 96 CG2 VAL A 5 -2.252 2.452 -6.957 1.00 50.14 C ATOM 0 H VAL A 5 0.671 4.219 -8.041 1.00 61.15 H new ATOM 0 HA VAL A 5 -2.022 4.065 -9.161 1.00 54.11 H new ATOM 0 HB VAL A 5 -1.431 4.256 -6.177 1.00 45.13 H new ATOM 0 HG11 VAL A 5 -3.874 4.360 -5.904 1.00 23.24 H new ATOM 0 HG12 VAL A 5 -3.252 5.748 -6.828 1.00 23.24 H new ATOM 0 HG13 VAL A 5 -4.066 4.410 -7.672 1.00 23.24 H new ATOM 0 HG21 VAL A 5 -2.731 2.172 -6.019 1.00 50.14 H new ATOM 0 HG22 VAL A 5 -2.875 2.131 -7.792 1.00 50.14 H new ATOM 0 HG23 VAL A 5 -1.277 1.969 -7.025 1.00 50.14 H new ATOM 106 N ALA A 6 -0.403 6.425 -7.478 1.00 74.31 N ATOM 107 CA ALA A 6 -0.175 7.862 -7.401 1.00 52.33 C ATOM 108 C ALA A 6 1.033 8.272 -8.236 1.00 64.32 C ATOM 109 O ALA A 6 1.651 9.306 -7.986 1.00 14.53 O ATOM 110 CB ALA A 6 0.012 8.290 -5.953 1.00 53.43 C ATOM 0 H ALA A 6 0.144 5.875 -6.815 1.00 74.31 H new ATOM 0 HA ALA A 6 -1.052 8.366 -7.807 1.00 52.33 H new ATOM 0 HB1 ALA A 6 0.181 9.366 -5.911 1.00 53.43 H new ATOM 0 HB2 ALA A 6 -0.882 8.041 -5.382 1.00 53.43 H new ATOM 0 HB3 ALA A 6 0.871 7.770 -5.528 1.00 53.43 H new ATOM 116 N MET A 7 1.366 7.453 -9.229 1.00 21.34 N ATOM 117 CA MET A 7 2.501 7.731 -10.101 1.00 3.04 C ATOM 118 C MET A 7 2.274 7.148 -11.492 1.00 0.13 C ATOM 119 O MET A 7 3.222 6.930 -12.247 1.00 14.41 O ATOM 120 CB MET A 7 3.786 7.159 -9.499 1.00 23.12 C ATOM 121 CG MET A 7 4.786 8.223 -9.078 1.00 5.24 C ATOM 122 SD MET A 7 6.098 7.568 -8.028 1.00 33.41 S ATOM 123 CE MET A 7 7.051 6.632 -9.221 1.00 73.22 C ATOM 0 H MET A 7 0.866 6.592 -9.449 1.00 21.34 H new ATOM 0 HA MET A 7 2.601 8.813 -10.192 1.00 3.04 H new ATOM 0 HB2 MET A 7 3.531 6.549 -8.633 1.00 23.12 H new ATOM 0 HB3 MET A 7 4.256 6.498 -10.227 1.00 23.12 H new ATOM 0 HG2 MET A 7 5.228 8.672 -9.967 1.00 5.24 H new ATOM 0 HG3 MET A 7 4.263 9.017 -8.546 1.00 5.24 H new ATOM 0 HE1 MET A 7 7.910 6.180 -8.726 1.00 73.22 H new ATOM 0 HE2 MET A 7 6.427 5.849 -9.652 1.00 73.22 H new ATOM 0 HE3 MET A 7 7.397 7.297 -10.013 1.00 73.22 H new ATOM 133 N VAL A 8 1.012 6.897 -11.824 1.00 72.14 N ATOM 134 CA VAL A 8 0.660 6.340 -13.125 1.00 63.11 C ATOM 135 C VAL A 8 -0.353 7.222 -13.845 1.00 54.10 C ATOM 136 O VAL A 8 -0.311 7.363 -15.068 1.00 31.04 O ATOM 137 CB VAL A 8 0.083 4.919 -12.989 1.00 75.45 C ATOM 138 CG1 VAL A 8 -1.160 4.929 -12.112 1.00 60.41 C ATOM 139 CG2 VAL A 8 -0.227 4.337 -14.360 1.00 74.24 C ATOM 0 H VAL A 8 0.216 7.070 -11.210 1.00 72.14 H new ATOM 0 HA VAL A 8 1.579 6.297 -13.710 1.00 63.11 H new ATOM 0 HB VAL A 8 0.831 4.286 -12.511 1.00 75.45 H new ATOM 0 HG11 VAL A 8 -1.554 3.916 -12.027 1.00 60.41 H new ATOM 0 HG12 VAL A 8 -0.903 5.302 -11.121 1.00 60.41 H new ATOM 0 HG13 VAL A 8 -1.915 5.576 -12.559 1.00 60.41 H new ATOM 0 HG21 VAL A 8 -0.634 3.332 -14.245 1.00 74.24 H new ATOM 0 HG22 VAL A 8 -0.957 4.968 -14.867 1.00 74.24 H new ATOM 0 HG23 VAL A 8 0.687 4.293 -14.952 1.00 74.24 H new ATOM 149 N ILE A 9 -1.263 7.814 -13.079 1.00 54.41 N ATOM 150 CA ILE A 9 -2.287 8.685 -13.644 1.00 32.40 C ATOM 151 C ILE A 9 -1.815 10.134 -13.685 1.00 51.01 C ATOM 152 O ILE A 9 -2.276 10.924 -14.509 1.00 42.20 O ATOM 153 CB ILE A 9 -3.599 8.606 -12.840 1.00 43.34 C ATOM 154 CG1 ILE A 9 -4.061 7.153 -12.718 1.00 32.01 C ATOM 155 CG2 ILE A 9 -4.675 9.457 -13.499 1.00 22.34 C ATOM 156 CD1 ILE A 9 -5.225 6.967 -11.770 1.00 1.14 C ATOM 0 H ILE A 9 -1.312 7.707 -12.066 1.00 54.41 H new ATOM 0 HA ILE A 9 -2.472 8.337 -14.660 1.00 32.40 H new ATOM 0 HB ILE A 9 -3.419 8.995 -11.838 1.00 43.34 H new ATOM 0 HG12 ILE A 9 -4.344 6.786 -13.705 1.00 32.01 H new ATOM 0 HG13 ILE A 9 -3.225 6.542 -12.378 1.00 32.01 H new ATOM 0 HG21 ILE A 9 -5.596 9.391 -12.920 1.00 22.34 H new ATOM 0 HG22 ILE A 9 -4.344 10.495 -13.539 1.00 22.34 H new ATOM 0 HG23 ILE A 9 -4.856 9.095 -14.511 1.00 22.34 H new ATOM 0 HD11 ILE A 9 -5.499 5.913 -11.733 1.00 1.14 H new ATOM 0 HD12 ILE A 9 -4.940 7.303 -10.773 1.00 1.14 H new ATOM 0 HD13 ILE A 9 -6.076 7.551 -12.120 1.00 1.14 H new ATOM 168 N TRP A 10 -0.893 10.475 -12.792 1.00 51.44 N ATOM 169 CA TRP A 10 -0.357 11.830 -12.728 1.00 4.22 C ATOM 170 C TRP A 10 0.411 12.173 -14.000 1.00 24.34 C ATOM 171 O TRP A 10 0.047 13.098 -14.727 1.00 21.14 O ATOM 172 CB TRP A 10 0.556 11.982 -11.510 1.00 32.13 C ATOM 173 CG TRP A 10 -0.156 12.495 -10.295 1.00 20.04 C ATOM 174 CD1 TRP A 10 0.055 13.688 -9.664 1.00 21.44 C ATOM 175 CD2 TRP A 10 -1.192 11.830 -9.563 1.00 62.25 C ATOM 176 NE1 TRP A 10 -0.787 13.804 -8.584 1.00 72.02 N ATOM 177 CE2 TRP A 10 -1.563 12.678 -8.502 1.00 22.13 C ATOM 178 CE3 TRP A 10 -1.843 10.602 -9.704 1.00 34.45 C ATOM 179 CZ2 TRP A 10 -2.555 12.335 -7.587 1.00 24.52 C ATOM 180 CZ3 TRP A 10 -2.827 10.262 -8.795 1.00 13.25 C ATOM 181 CH2 TRP A 10 -3.176 11.126 -7.748 1.00 21.02 C ATOM 0 H TRP A 10 -0.501 9.833 -12.103 1.00 51.44 H new ATOM 0 HA TRP A 10 -1.195 12.521 -12.635 1.00 4.22 H new ATOM 0 HB2 TRP A 10 1.005 11.016 -11.279 1.00 32.13 H new ATOM 0 HB3 TRP A 10 1.371 12.661 -11.758 1.00 32.13 H new ATOM 0 HD1 TRP A 10 0.777 14.431 -9.969 1.00 21.44 H new ATOM 0 HE1 TRP A 10 -0.828 14.599 -7.947 1.00 72.02 H new ATOM 0 HE3 TRP A 10 -1.582 9.931 -10.509 1.00 34.45 H new ATOM 0 HZ2 TRP A 10 -2.825 12.999 -6.779 1.00 24.52 H new ATOM 0 HZ3 TRP A 10 -3.336 9.314 -8.893 1.00 13.25 H new ATOM 0 HH2 TRP A 10 -3.950 10.832 -7.055 1.00 21.02 H new ATOM 192 N LEU A 11 1.475 11.422 -14.263 1.00 43.22 N ATOM 193 CA LEU A 11 2.295 11.647 -15.449 1.00 22.32 C ATOM 194 C LEU A 11 1.499 11.374 -16.721 1.00 61.40 C ATOM 195 O LEU A 11 1.784 11.939 -17.777 1.00 62.31 O ATOM 196 CB LEU A 11 3.538 10.755 -15.410 1.00 12.40 C ATOM 197 CG LEU A 11 4.347 10.788 -14.113 1.00 34.33 C ATOM 198 CD1 LEU A 11 4.705 9.377 -13.672 1.00 32.02 C ATOM 199 CD2 LEU A 11 5.603 11.629 -14.288 1.00 73.32 C ATOM 0 H LEU A 11 1.790 10.653 -13.672 1.00 43.22 H new ATOM 0 HA LEU A 11 2.605 12.692 -15.454 1.00 22.32 H new ATOM 0 HB2 LEU A 11 3.229 9.726 -15.596 1.00 12.40 H new ATOM 0 HB3 LEU A 11 4.194 11.044 -16.231 1.00 12.40 H new ATOM 0 HG LEU A 11 3.734 11.245 -13.336 1.00 34.33 H new ATOM 0 HD11 LEU A 11 5.281 9.420 -12.747 1.00 32.02 H new ATOM 0 HD12 LEU A 11 3.792 8.805 -13.505 1.00 32.02 H new ATOM 0 HD13 LEU A 11 5.299 8.893 -14.447 1.00 32.02 H new ATOM 0 HD21 LEU A 11 6.166 11.641 -13.355 1.00 73.32 H new ATOM 0 HD22 LEU A 11 6.220 11.202 -15.078 1.00 73.32 H new ATOM 0 HD23 LEU A 11 5.324 12.648 -14.556 1.00 73.32 H new ATOM 211 N TYR A 12 0.499 10.506 -16.612 1.00 64.11 N ATOM 212 CA TYR A 12 -0.338 10.158 -17.754 1.00 32.33 C ATOM 213 C TYR A 12 -0.919 11.409 -18.405 1.00 42.22 C ATOM 214 O TYR A 12 -1.193 11.428 -19.605 1.00 63.22 O ATOM 215 CB TYR A 12 -1.469 9.225 -17.317 1.00 72.14 C ATOM 216 CG TYR A 12 -1.470 7.896 -18.038 1.00 61.23 C ATOM 217 CD1 TYR A 12 -0.317 7.124 -18.114 1.00 31.33 C ATOM 218 CD2 TYR A 12 -2.623 7.412 -18.645 1.00 3.43 C ATOM 219 CE1 TYR A 12 -0.313 5.909 -18.772 1.00 4.02 C ATOM 220 CE2 TYR A 12 -2.628 6.198 -19.304 1.00 1.34 C ATOM 221 CZ TYR A 12 -1.470 5.450 -19.365 1.00 15.44 C ATOM 222 OH TYR A 12 -1.471 4.241 -20.021 1.00 52.12 O ATOM 0 H TYR A 12 0.249 10.031 -15.745 1.00 64.11 H new ATOM 0 HA TYR A 12 0.285 9.646 -18.487 1.00 32.33 H new ATOM 0 HB2 TYR A 12 -1.388 9.047 -16.245 1.00 72.14 H new ATOM 0 HB3 TYR A 12 -2.424 9.722 -17.487 1.00 72.14 H new ATOM 0 HD1 TYR A 12 0.591 7.480 -17.651 1.00 31.33 H new ATOM 0 HD2 TYR A 12 -3.531 7.995 -18.601 1.00 3.43 H new ATOM 0 HE1 TYR A 12 0.592 5.322 -18.822 1.00 4.02 H new ATOM 0 HE2 TYR A 12 -3.533 5.836 -19.769 1.00 1.34 H new ATOM 0 HH TYR A 12 -2.365 4.065 -20.381 1.00 52.12 H new ATOM 232 N SER A 13 -1.103 12.454 -17.604 1.00 72.15 N ATOM 233 CA SER A 13 -1.654 13.710 -18.101 1.00 20.42 C ATOM 234 C SER A 13 -0.793 14.891 -17.664 1.00 31.13 C ATOM 235 O SER A 13 -1.280 16.014 -17.536 1.00 44.03 O ATOM 236 CB SER A 13 -3.087 13.896 -17.600 1.00 34.44 C ATOM 237 OG SER A 13 -3.612 12.681 -17.093 1.00 74.32 O ATOM 0 H SER A 13 -0.879 12.456 -16.609 1.00 72.15 H new ATOM 0 HA SER A 13 -1.660 13.670 -19.190 1.00 20.42 H new ATOM 0 HB2 SER A 13 -3.107 14.658 -16.821 1.00 34.44 H new ATOM 0 HB3 SER A 13 -3.716 14.256 -18.414 1.00 34.44 H new ATOM 0 HG SER A 13 -4.528 12.827 -16.778 1.00 74.32 H new ATOM 243 N ALA A 14 0.489 14.628 -17.435 1.00 65.34 N ATOM 244 CA ALA A 14 1.420 15.668 -17.015 1.00 14.14 C ATOM 245 C ALA A 14 2.829 15.383 -17.522 1.00 71.35 C ATOM 246 O ALA A 14 3.814 15.834 -16.937 1.00 73.41 O ATOM 247 CB ALA A 14 1.419 15.795 -15.498 1.00 54.24 C ATOM 0 H ALA A 14 0.907 13.703 -17.533 1.00 65.34 H new ATOM 0 HA ALA A 14 1.091 16.612 -17.449 1.00 14.14 H new ATOM 0 HB1 ALA A 14 2.119 16.575 -15.198 1.00 54.24 H new ATOM 0 HB2 ALA A 14 0.417 16.054 -15.155 1.00 54.24 H new ATOM 0 HB3 ALA A 14 1.720 14.847 -15.053 1.00 54.24 H new ATOM 253 N PHE A 15 2.918 14.631 -18.615 1.00 23.25 N ATOM 254 CA PHE A 15 4.208 14.284 -19.200 1.00 71.33 C ATOM 255 C PHE A 15 4.107 14.187 -20.720 1.00 34.33 C ATOM 256 O PHE A 15 4.981 14.664 -21.443 1.00 3.55 O ATOM 257 CB PHE A 15 4.713 12.958 -18.626 1.00 13.51 C ATOM 258 CG PHE A 15 6.200 12.784 -18.740 1.00 21.40 C ATOM 259 CD1 PHE A 15 7.054 13.394 -17.836 1.00 2.21 C ATOM 260 CD2 PHE A 15 6.744 12.009 -19.752 1.00 22.12 C ATOM 261 CE1 PHE A 15 8.423 13.235 -17.938 1.00 24.02 C ATOM 262 CE2 PHE A 15 8.112 11.846 -19.858 1.00 65.34 C ATOM 263 CZ PHE A 15 8.953 12.460 -18.951 1.00 42.51 C ATOM 0 H PHE A 15 2.113 14.251 -19.113 1.00 23.25 H new ATOM 0 HA PHE A 15 4.916 15.074 -18.949 1.00 71.33 H new ATOM 0 HB2 PHE A 15 4.427 12.893 -17.576 1.00 13.51 H new ATOM 0 HB3 PHE A 15 4.218 12.136 -19.143 1.00 13.51 H new ATOM 0 HD1 PHE A 15 6.645 14.001 -17.042 1.00 2.21 H new ATOM 0 HD2 PHE A 15 6.092 11.527 -20.465 1.00 22.12 H new ATOM 0 HE1 PHE A 15 9.078 13.716 -17.226 1.00 24.02 H new ATOM 0 HE2 PHE A 15 8.524 11.238 -20.650 1.00 65.34 H new ATOM 0 HZ PHE A 15 10.023 12.335 -19.034 1.00 42.51 H new ATOM 273 N ARG A 16 3.034 13.564 -21.197 1.00 15.53 N ATOM 274 CA ARG A 16 2.818 13.403 -22.629 1.00 60.45 C ATOM 275 C ARG A 16 2.015 14.571 -23.194 1.00 33.22 C ATOM 276 O ARG A 16 2.231 14.996 -24.328 1.00 2.13 O ATOM 277 CB ARG A 16 2.091 12.086 -22.912 1.00 44.41 C ATOM 278 CG ARG A 16 0.656 12.064 -22.414 1.00 13.13 C ATOM 279 CD ARG A 16 -0.327 12.374 -23.532 1.00 71.41 C ATOM 280 NE ARG A 16 -1.077 11.190 -23.945 1.00 44.22 N ATOM 281 CZ ARG A 16 -2.140 10.730 -23.296 1.00 20.04 C ATOM 282 NH1 ARG A 16 -2.577 11.351 -22.209 1.00 22.34 N ATOM 283 NH2 ARG A 16 -2.769 9.647 -23.734 1.00 30.24 N ATOM 0 H ARG A 16 2.301 13.163 -20.612 1.00 15.53 H new ATOM 0 HA ARG A 16 3.792 13.385 -23.117 1.00 60.45 H new ATOM 0 HB2 ARG A 16 2.097 11.901 -23.986 1.00 44.41 H new ATOM 0 HB3 ARG A 16 2.641 11.269 -22.445 1.00 44.41 H new ATOM 0 HG2 ARG A 16 0.431 11.085 -21.992 1.00 13.13 H new ATOM 0 HG3 ARG A 16 0.537 12.792 -21.611 1.00 13.13 H new ATOM 0 HD2 ARG A 16 -1.022 13.146 -23.200 1.00 71.41 H new ATOM 0 HD3 ARG A 16 0.213 12.778 -24.388 1.00 71.41 H new ATOM 0 HE ARG A 16 -0.767 10.689 -24.778 1.00 44.22 H new ATOM 0 HH11 ARG A 16 -2.096 12.184 -21.870 1.00 22.34 H new ATOM 0 HH12 ARG A 16 -3.394 10.996 -21.712 1.00 22.34 H new ATOM 0 HH21 ARG A 16 -2.436 9.167 -24.570 1.00 30.24 H new ATOM 0 HH22 ARG A 16 -3.586 9.294 -23.235 1.00 30.24 H new ATOM 297 N GLY A 17 1.085 15.085 -22.394 1.00 24.14 N ATOM 298 CA GLY A 17 0.263 16.198 -22.831 1.00 5.22 C ATOM 299 C GLY A 17 1.079 17.443 -23.119 1.00 61.11 C ATOM 300 O GLY A 17 0.628 18.337 -23.835 1.00 3.53 O ATOM 0 H GLY A 17 0.887 14.750 -21.451 1.00 24.14 H new ATOM 0 HA2 GLY A 17 -0.285 15.911 -23.728 1.00 5.22 H new ATOM 0 HA3 GLY A 17 -0.478 16.422 -22.063 1.00 5.22 H new ATOM 304 N VAL A 18 2.283 17.502 -22.559 1.00 43.34 N ATOM 305 CA VAL A 18 3.164 18.647 -22.760 1.00 12.13 C ATOM 306 C VAL A 18 4.092 18.425 -23.949 1.00 11.24 C ATOM 307 O VAL A 18 4.124 19.228 -24.881 1.00 22.12 O ATOM 308 CB VAL A 18 4.012 18.929 -21.505 1.00 64.45 C ATOM 309 CG1 VAL A 18 4.780 20.233 -21.661 1.00 74.34 C ATOM 310 CG2 VAL A 18 3.133 18.963 -20.265 1.00 22.25 C ATOM 0 H VAL A 18 2.671 16.771 -21.963 1.00 43.34 H new ATOM 0 HA VAL A 18 2.525 19.507 -22.959 1.00 12.13 H new ATOM 0 HB VAL A 18 4.735 18.122 -21.387 1.00 64.45 H new ATOM 0 HG11 VAL A 18 5.373 20.415 -20.765 1.00 74.34 H new ATOM 0 HG12 VAL A 18 5.440 20.165 -22.526 1.00 74.34 H new ATOM 0 HG13 VAL A 18 4.078 21.054 -21.804 1.00 74.34 H new ATOM 0 HG21 VAL A 18 3.749 19.163 -19.388 1.00 22.25 H new ATOM 0 HG22 VAL A 18 2.385 19.749 -20.371 1.00 22.25 H new ATOM 0 HG23 VAL A 18 2.634 18.001 -20.146 1.00 22.25 H new ATOM 320 N GLN A 19 4.845 17.331 -23.908 1.00 73.54 N ATOM 321 CA GLN A 19 5.774 17.003 -24.983 1.00 41.32 C ATOM 322 C GLN A 19 5.040 16.387 -26.169 1.00 74.31 C ATOM 323 O GLN A 19 5.300 15.244 -26.548 1.00 41.14 O ATOM 324 CB GLN A 19 6.851 16.041 -24.479 1.00 43.33 C ATOM 325 CG GLN A 19 7.687 16.606 -23.342 1.00 45.02 C ATOM 326 CD GLN A 19 8.378 17.903 -23.714 1.00 43.21 C ATOM 327 OE1 GLN A 19 9.021 18.000 -24.760 1.00 54.13 O ATOM 328 NE2 GLN A 19 8.250 18.909 -22.857 1.00 52.54 N ATOM 0 H GLN A 19 4.830 16.657 -23.143 1.00 73.54 H new ATOM 0 HA GLN A 19 6.248 17.927 -25.313 1.00 41.32 H new ATOM 0 HB2 GLN A 19 6.375 15.119 -24.146 1.00 43.33 H new ATOM 0 HB3 GLN A 19 7.509 15.779 -25.308 1.00 43.33 H new ATOM 0 HG2 GLN A 19 7.048 16.775 -22.475 1.00 45.02 H new ATOM 0 HG3 GLN A 19 8.436 15.871 -23.047 1.00 45.02 H new ATOM 0 HE21 GLN A 19 7.708 18.785 -22.002 1.00 52.54 H new ATOM 0 HE22 GLN A 19 8.694 19.806 -23.054 1.00 52.54 H new ATOM 337 N LEU A 20 4.121 17.149 -26.751 1.00 14.42 N ATOM 338 CA LEU A 20 3.347 16.678 -27.894 1.00 43.05 C ATOM 339 C LEU A 20 2.534 17.814 -28.507 1.00 71.42 C ATOM 340 O LEU A 20 2.611 18.069 -29.709 1.00 50.44 O ATOM 341 CB LEU A 20 2.417 15.540 -27.472 1.00 21.42 C ATOM 342 CG LEU A 20 1.466 15.015 -28.548 1.00 53.40 C ATOM 343 CD1 LEU A 20 2.019 13.746 -29.177 1.00 50.34 C ATOM 344 CD2 LEU A 20 0.084 14.764 -27.962 1.00 21.21 C ATOM 0 H LEU A 20 3.893 18.097 -26.450 1.00 14.42 H new ATOM 0 HA LEU A 20 4.045 16.309 -28.646 1.00 43.05 H new ATOM 0 HB2 LEU A 20 3.029 14.709 -27.120 1.00 21.42 H new ATOM 0 HB3 LEU A 20 1.822 15.880 -26.624 1.00 21.42 H new ATOM 0 HG LEU A 20 1.376 15.772 -29.327 1.00 53.40 H new ATOM 0 HD11 LEU A 20 1.328 13.387 -29.940 1.00 50.34 H new ATOM 0 HD12 LEU A 20 2.986 13.958 -29.633 1.00 50.34 H new ATOM 0 HD13 LEU A 20 2.140 12.982 -28.409 1.00 50.34 H new ATOM 0 HD21 LEU A 20 -0.580 14.391 -28.742 1.00 21.21 H new ATOM 0 HD22 LEU A 20 0.156 14.026 -27.163 1.00 21.21 H new ATOM 0 HD23 LEU A 20 -0.316 15.695 -27.561 1.00 21.21 H new ATOM 356 N THR A 21 1.755 18.494 -27.672 1.00 50.51 N ATOM 357 CA THR A 21 0.928 19.604 -28.131 1.00 22.43 C ATOM 358 C THR A 21 1.768 20.852 -28.373 1.00 3.32 C ATOM 359 O THR A 21 1.265 21.867 -28.856 1.00 21.21 O ATOM 360 CB THR A 21 -0.182 19.934 -27.115 1.00 43.31 C ATOM 361 OG1 THR A 21 -0.685 18.728 -26.529 1.00 50.54 O ATOM 362 CG2 THR A 21 -1.319 20.692 -27.784 1.00 4.43 C ATOM 0 H THR A 21 1.679 18.296 -26.674 1.00 50.51 H new ATOM 0 HA THR A 21 0.470 19.291 -29.069 1.00 22.43 H new ATOM 0 HB THR A 21 0.245 20.565 -26.335 1.00 43.31 H new ATOM 0 HG1 THR A 21 -0.277 18.598 -25.648 1.00 50.54 H new ATOM 0 HG21 THR A 21 -2.091 20.914 -27.047 1.00 4.43 H new ATOM 0 HG22 THR A 21 -0.938 21.623 -28.203 1.00 4.43 H new ATOM 0 HG23 THR A 21 -1.743 20.082 -28.582 1.00 4.43 H new ATOM 370 N TYR A 22 3.050 20.771 -28.035 1.00 44.41 N ATOM 371 CA TYR A 22 3.960 21.896 -28.214 1.00 44.55 C ATOM 372 C TYR A 22 5.244 21.454 -28.911 1.00 35.40 C ATOM 373 O TYR A 22 6.175 22.240 -29.077 1.00 2.21 O ATOM 374 CB TYR A 22 4.293 22.531 -26.863 1.00 23.30 C ATOM 375 CG TYR A 22 4.515 24.025 -26.933 1.00 72.24 C ATOM 376 CD1 TYR A 22 3.570 24.860 -27.518 1.00 24.13 C ATOM 377 CD2 TYR A 22 5.668 24.601 -26.417 1.00 5.24 C ATOM 378 CE1 TYR A 22 3.769 26.225 -27.585 1.00 54.50 C ATOM 379 CE2 TYR A 22 5.874 25.966 -26.478 1.00 64.21 C ATOM 380 CZ TYR A 22 4.922 26.774 -27.063 1.00 72.44 C ATOM 381 OH TYR A 22 5.124 28.133 -27.128 1.00 11.21 O ATOM 0 H TYR A 22 3.483 19.938 -27.636 1.00 44.41 H new ATOM 0 HA TYR A 22 3.463 22.635 -28.842 1.00 44.55 H new ATOM 0 HB2 TYR A 22 3.482 22.325 -26.165 1.00 23.30 H new ATOM 0 HB3 TYR A 22 5.188 22.058 -26.460 1.00 23.30 H new ATOM 0 HD1 TYR A 22 2.665 24.434 -27.927 1.00 24.13 H new ATOM 0 HD2 TYR A 22 6.417 23.971 -25.960 1.00 5.24 H new ATOM 0 HE1 TYR A 22 3.025 26.860 -28.044 1.00 54.50 H new ATOM 0 HE2 TYR A 22 6.776 26.398 -26.070 1.00 64.21 H new ATOM 0 HH TYR A 22 5.984 28.356 -26.714 1.00 11.21 H new ATOM 391 N GLU A 23 5.283 20.188 -29.317 1.00 15.33 N ATOM 392 CA GLU A 23 6.451 19.640 -29.995 1.00 51.03 C ATOM 393 C GLU A 23 6.249 19.635 -31.508 1.00 3.51 C ATOM 394 O GLU A 23 7.213 19.612 -32.274 1.00 3.21 O ATOM 395 CB GLU A 23 6.734 18.219 -29.503 1.00 41.12 C ATOM 396 CG GLU A 23 5.927 17.153 -30.225 1.00 21.11 C ATOM 397 CD GLU A 23 6.205 15.757 -29.702 1.00 13.14 C ATOM 398 OE1 GLU A 23 7.137 15.605 -28.884 1.00 14.31 O ATOM 399 OE2 GLU A 23 5.491 14.817 -30.109 1.00 41.13 O ATOM 0 H GLU A 23 4.520 19.524 -29.188 1.00 15.33 H new ATOM 0 HA GLU A 23 7.306 20.275 -29.762 1.00 51.03 H new ATOM 0 HB2 GLU A 23 7.796 18.005 -29.627 1.00 41.12 H new ATOM 0 HB3 GLU A 23 6.520 18.164 -28.436 1.00 41.12 H new ATOM 0 HG2 GLU A 23 4.865 17.372 -30.118 1.00 21.11 H new ATOM 0 HG3 GLU A 23 6.154 17.190 -31.290 1.00 21.11 H new ATOM 406 N HIS A 24 4.989 19.657 -31.931 1.00 44.32 N ATOM 407 CA HIS A 24 4.660 19.656 -33.352 1.00 62.21 C ATOM 408 C HIS A 24 5.439 20.739 -34.092 1.00 4.25 C ATOM 409 O HIS A 24 5.951 20.513 -35.189 1.00 33.52 O ATOM 410 CB HIS A 24 3.159 19.866 -33.550 1.00 13.45 C ATOM 411 CG HIS A 24 2.635 21.102 -32.885 1.00 51.43 C ATOM 412 ND1 HIS A 24 2.259 22.230 -33.584 1.00 2.54 N ATOM 413 CD2 HIS A 24 2.423 21.383 -31.578 1.00 61.02 C ATOM 414 CE1 HIS A 24 1.841 23.152 -32.735 1.00 12.13 C ATOM 415 NE2 HIS A 24 1.930 22.663 -31.511 1.00 72.31 N ATOM 0 H HIS A 24 4.180 19.676 -31.311 1.00 44.32 H new ATOM 0 HA HIS A 24 4.941 18.686 -33.763 1.00 62.21 H new ATOM 0 HB2 HIS A 24 2.945 19.919 -34.618 1.00 13.45 H new ATOM 0 HB3 HIS A 24 2.625 18.999 -33.161 1.00 13.45 H new ATOM 0 HD2 HIS A 24 2.607 20.723 -30.743 1.00 61.02 H new ATOM 0 HE1 HIS A 24 1.487 24.138 -32.997 1.00 12.13 H new ATOM 0 HE2 HIS A 24 1.674 23.156 -30.655 1.00 72.31 H new ATOM 423 N THR A 25 5.526 21.919 -33.484 1.00 30.51 N ATOM 424 CA THR A 25 6.241 23.037 -34.085 1.00 13.40 C ATOM 425 C THR A 25 6.819 23.958 -33.017 1.00 13.35 C ATOM 426 O THR A 25 6.160 24.897 -32.571 1.00 10.50 O ATOM 427 CB THR A 25 5.323 23.857 -35.012 1.00 3.34 C ATOM 428 OG1 THR A 25 4.256 24.439 -34.255 1.00 32.33 O ATOM 429 CG2 THR A 25 4.750 22.983 -36.117 1.00 45.53 C ATOM 0 H THR A 25 5.110 22.124 -32.576 1.00 30.51 H new ATOM 0 HA THR A 25 7.054 22.613 -34.673 1.00 13.40 H new ATOM 0 HB THR A 25 5.918 24.648 -35.468 1.00 3.34 H new ATOM 0 HG1 THR A 25 4.604 24.772 -33.402 1.00 32.33 H new ATOM 0 HG21 THR A 25 4.105 23.584 -36.759 1.00 45.53 H new ATOM 0 HG22 THR A 25 5.564 22.565 -36.710 1.00 45.53 H new ATOM 0 HG23 THR A 25 4.169 22.173 -35.676 1.00 45.53 H new ATOM 437 N MET A 26 8.054 23.683 -32.610 1.00 52.41 N ATOM 438 CA MET A 26 8.721 24.490 -31.594 1.00 71.44 C ATOM 439 C MET A 26 10.229 24.515 -31.824 1.00 53.14 C ATOM 440 O MET A 26 10.781 25.518 -32.280 1.00 75.31 O ATOM 441 CB MET A 26 8.415 23.944 -30.198 1.00 44.40 C ATOM 442 CG MET A 26 7.448 24.809 -29.406 1.00 75.25 C ATOM 443 SD MET A 26 8.114 26.445 -29.045 1.00 35.10 S ATOM 444 CE MET A 26 7.178 27.452 -30.193 1.00 41.40 C ATOM 0 H MET A 26 8.613 22.908 -32.968 1.00 52.41 H new ATOM 0 HA MET A 26 8.343 25.510 -31.669 1.00 71.44 H new ATOM 0 HB2 MET A 26 7.999 22.941 -30.292 1.00 44.40 H new ATOM 0 HB3 MET A 26 9.347 23.851 -29.641 1.00 44.40 H new ATOM 0 HG2 MET A 26 6.519 24.915 -29.966 1.00 75.25 H new ATOM 0 HG3 MET A 26 7.201 24.307 -28.470 1.00 75.25 H new ATOM 0 HE1 MET A 26 7.859 28.089 -30.757 1.00 41.40 H new ATOM 0 HE2 MET A 26 6.632 26.807 -30.881 1.00 41.40 H new ATOM 0 HE3 MET A 26 6.473 28.073 -29.641 1.00 41.40 H new ATOM 454 N LEU A 27 10.890 23.408 -31.507 1.00 32.44 N ATOM 455 CA LEU A 27 12.335 23.303 -31.678 1.00 53.15 C ATOM 456 C LEU A 27 12.678 22.457 -32.900 1.00 71.03 C ATOM 457 O LEU A 27 13.750 21.857 -32.970 1.00 2.14 O ATOM 458 CB LEU A 27 12.974 22.697 -30.428 1.00 64.01 C ATOM 459 CG LEU A 27 14.214 23.415 -29.893 1.00 70.22 C ATOM 460 CD1 LEU A 27 13.838 24.771 -29.316 1.00 62.23 C ATOM 461 CD2 LEU A 27 14.913 22.562 -28.844 1.00 50.13 C ATOM 0 H LEU A 27 10.448 22.569 -31.130 1.00 32.44 H new ATOM 0 HA LEU A 27 12.732 24.307 -31.831 1.00 53.15 H new ATOM 0 HB2 LEU A 27 12.224 22.671 -29.637 1.00 64.01 H new ATOM 0 HB3 LEU A 27 13.243 21.664 -30.646 1.00 64.01 H new ATOM 0 HG LEU A 27 14.904 23.574 -30.722 1.00 70.22 H new ATOM 0 HD11 LEU A 27 14.733 25.267 -28.940 1.00 62.23 H new ATOM 0 HD12 LEU A 27 13.383 25.384 -30.094 1.00 62.23 H new ATOM 0 HD13 LEU A 27 13.129 24.635 -28.500 1.00 62.23 H new ATOM 0 HD21 LEU A 27 15.793 23.088 -28.474 1.00 50.13 H new ATOM 0 HD22 LEU A 27 14.230 22.371 -28.016 1.00 50.13 H new ATOM 0 HD23 LEU A 27 15.217 21.615 -29.289 1.00 50.13 H new ATOM 473 N GLN A 28 11.761 22.416 -33.862 1.00 21.23 N ATOM 474 CA GLN A 28 11.968 21.644 -35.082 1.00 1.35 C ATOM 475 C GLN A 28 12.024 22.559 -36.301 1.00 30.40 C ATOM 476 O GLN A 28 11.846 22.112 -37.434 1.00 62.43 O ATOM 477 CB GLN A 28 10.852 20.613 -35.253 1.00 72.24 C ATOM 478 CG GLN A 28 11.259 19.204 -34.854 1.00 33.32 C ATOM 479 CD GLN A 28 11.454 18.291 -36.049 1.00 14.52 C ATOM 480 OE1 GLN A 28 12.372 18.482 -36.846 1.00 64.32 O ATOM 481 NE2 GLN A 28 10.588 17.293 -36.179 1.00 52.23 N ATOM 0 H GLN A 28 10.868 22.908 -33.820 1.00 21.23 H new ATOM 0 HA GLN A 28 12.922 21.124 -34.997 1.00 1.35 H new ATOM 0 HB2 GLN A 28 9.993 20.917 -34.655 1.00 72.24 H new ATOM 0 HB3 GLN A 28 10.530 20.608 -36.294 1.00 72.24 H new ATOM 0 HG2 GLN A 28 12.184 19.246 -34.279 1.00 33.32 H new ATOM 0 HG3 GLN A 28 10.497 18.781 -34.200 1.00 33.32 H new ATOM 0 HE21 GLN A 28 9.842 17.173 -35.494 1.00 52.23 H new ATOM 0 HE22 GLN A 28 10.669 16.647 -36.964 1.00 52.23 H new ATOM 490 N LYS A 29 12.272 23.842 -36.061 1.00 73.23 N ATOM 491 CA LYS A 29 12.352 24.820 -37.139 1.00 41.32 C ATOM 492 C LYS A 29 11.074 24.819 -37.972 1.00 11.24 C ATOM 493 O LYS A 29 11.082 25.205 -39.141 1.00 34.41 O ATOM 494 CB LYS A 29 13.557 24.525 -38.035 1.00 61.22 C ATOM 495 CG LYS A 29 14.227 25.772 -38.585 1.00 11.42 C ATOM 496 CD LYS A 29 15.358 26.240 -37.685 1.00 4.21 C ATOM 497 CE LYS A 29 16.599 25.377 -37.856 1.00 3.45 C ATOM 498 NZ LYS A 29 17.730 25.859 -37.014 1.00 34.21 N ATOM 0 H LYS A 29 12.421 24.229 -35.129 1.00 73.23 H new ATOM 0 HA LYS A 29 12.472 25.807 -36.691 1.00 41.32 H new ATOM 0 HB2 LYS A 29 14.289 23.950 -37.467 1.00 61.22 H new ATOM 0 HB3 LYS A 29 13.235 23.899 -38.867 1.00 61.22 H new ATOM 0 HG2 LYS A 29 14.616 25.567 -39.583 1.00 11.42 H new ATOM 0 HG3 LYS A 29 13.489 26.568 -38.687 1.00 11.42 H new ATOM 0 HD2 LYS A 29 15.601 27.278 -37.913 1.00 4.21 H new ATOM 0 HD3 LYS A 29 15.033 26.210 -36.645 1.00 4.21 H new ATOM 0 HE2 LYS A 29 16.364 24.346 -37.592 1.00 3.45 H new ATOM 0 HE3 LYS A 29 16.900 25.377 -38.904 1.00 3.45 H new ATOM 0 HZ1 LYS A 29 18.557 25.245 -37.159 1.00 34.21 H new ATOM 0 HZ2 LYS A 29 17.972 26.834 -37.283 1.00 34.21 H new ATOM 0 HZ3 LYS A 29 17.452 25.835 -36.012 1.00 34.21 H new ATOM 512 N LYS A 30 9.976 24.385 -37.362 1.00 24.25 N ATOM 513 CA LYS A 30 8.689 24.336 -38.045 1.00 22.14 C ATOM 514 C LYS A 30 8.806 23.596 -39.373 1.00 70.41 C ATOM 515 O LYS A 30 9.363 22.499 -39.437 1.00 51.31 O ATOM 516 CB LYS A 30 8.161 25.752 -38.283 1.00 12.34 C ATOM 517 CG LYS A 30 6.719 25.945 -37.846 1.00 73.21 C ATOM 518 CD LYS A 30 6.619 26.860 -36.638 1.00 4.44 C ATOM 519 CE LYS A 30 6.876 28.311 -37.015 1.00 1.31 C ATOM 520 NZ LYS A 30 5.784 28.866 -37.862 1.00 61.53 N ATOM 0 H LYS A 30 9.952 24.062 -36.395 1.00 24.25 H new ATOM 0 HA LYS A 30 7.988 23.796 -37.409 1.00 22.14 H new ATOM 0 HB2 LYS A 30 8.792 26.461 -37.747 1.00 12.34 H new ATOM 0 HB3 LYS A 30 8.245 25.989 -39.344 1.00 12.34 H new ATOM 0 HG2 LYS A 30 6.142 26.365 -38.670 1.00 73.21 H new ATOM 0 HG3 LYS A 30 6.278 24.977 -37.608 1.00 73.21 H new ATOM 0 HD2 LYS A 30 5.629 26.769 -36.192 1.00 4.44 H new ATOM 0 HD3 LYS A 30 7.339 26.546 -35.882 1.00 4.44 H new ATOM 0 HE2 LYS A 30 6.973 28.910 -36.109 1.00 1.31 H new ATOM 0 HE3 LYS A 30 7.823 28.385 -37.549 1.00 1.31 H new ATOM 0 HZ1 LYS A 30 5.847 29.904 -37.874 1.00 61.53 H new ATOM 0 HZ2 LYS A 30 5.878 28.502 -38.832 1.00 61.53 H new ATOM 0 HZ3 LYS A 30 4.863 28.580 -37.473 1.00 61.53 H new TER 534 LYS A 30