USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 253 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0471 USER MOD Single : A 12 SER OG : rot -55:sc= 0.035 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -106:sc= 1.29 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0306 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0372 USER MOD Single : A 33 SER OG : rot 130:sc= 0.221 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.405 K(o=-0.41,f=-0.99) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0193) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 5 4.784 -8.418 -8.796 1.00 20.30 N ATOM 2 CA GLY A 5 5.153 -7.510 -7.726 1.00 2.13 C ATOM 3 C GLY A 5 5.470 -8.235 -6.433 1.00 34.42 C ATOM 4 O GLY A 5 4.573 -8.755 -5.770 1.00 73.43 O ATOM 0 HA2 GLY A 5 6.020 -6.925 -8.033 1.00 2.13 H new ATOM 0 HA3 GLY A 5 4.339 -6.806 -7.554 1.00 2.13 H new ATOM 8 N ALA A 6 6.749 -8.272 -6.075 1.00 25.41 N ATOM 9 CA ALA A 6 7.181 -8.939 -4.853 1.00 3.54 C ATOM 10 C ALA A 6 7.272 -7.954 -3.692 1.00 64.32 C ATOM 11 O ALA A 6 7.230 -6.740 -3.892 1.00 74.43 O ATOM 12 CB ALA A 6 8.523 -9.623 -5.073 1.00 41.54 C ATOM 0 H ALA A 6 7.504 -7.848 -6.614 1.00 25.41 H new ATOM 0 HA ALA A 6 6.437 -9.693 -4.597 1.00 3.54 H new ATOM 0 HB1 ALA A 6 8.835 -10.117 -4.153 1.00 41.54 H new ATOM 0 HB2 ALA A 6 8.428 -10.362 -5.868 1.00 41.54 H new ATOM 0 HB3 ALA A 6 9.268 -8.880 -5.356 1.00 41.54 H new ATOM 18 N MET A 7 7.393 -8.485 -2.480 1.00 4.12 N ATOM 19 CA MET A 7 7.489 -7.651 -1.288 1.00 61.21 C ATOM 20 C MET A 7 8.942 -7.304 -0.982 1.00 14.10 C ATOM 21 O MET A 7 9.813 -8.173 -0.991 1.00 1.00 O ATOM 22 CB MET A 7 6.859 -8.364 -0.090 1.00 12.50 C ATOM 23 CG MET A 7 7.415 -9.759 0.149 1.00 1.23 C ATOM 24 SD MET A 7 6.309 -11.056 -0.436 1.00 61.35 S ATOM 25 CE MET A 7 5.681 -11.691 1.117 1.00 53.21 C ATOM 0 H MET A 7 7.427 -9.488 -2.297 1.00 4.12 H new ATOM 0 HA MET A 7 6.946 -6.725 -1.478 1.00 61.21 H new ATOM 0 HB2 MET A 7 7.016 -7.761 0.805 1.00 12.50 H new ATOM 0 HB3 MET A 7 5.782 -8.432 -0.244 1.00 12.50 H new ATOM 0 HG2 MET A 7 8.378 -9.853 -0.354 1.00 1.23 H new ATOM 0 HG3 MET A 7 7.597 -9.896 1.215 1.00 1.23 H new ATOM 0 HE1 MET A 7 4.981 -12.503 0.921 1.00 53.21 H new ATOM 0 HE2 MET A 7 6.509 -12.064 1.719 1.00 53.21 H new ATOM 0 HE3 MET A 7 5.170 -10.893 1.656 1.00 53.21 H new ATOM 35 N GLY A 8 9.197 -6.028 -0.711 1.00 30.21 N ATOM 36 CA GLY A 8 10.546 -5.589 -0.407 1.00 1.33 C ATOM 37 C GLY A 8 10.709 -5.176 1.042 1.00 52.44 C ATOM 38 O GLY A 8 10.116 -5.779 1.937 1.00 11.11 O ATOM 0 H GLY A 8 8.493 -5.290 -0.697 1.00 30.21 H new ATOM 0 HA2 GLY A 8 11.246 -6.393 -0.633 1.00 1.33 H new ATOM 0 HA3 GLY A 8 10.806 -4.750 -1.052 1.00 1.33 H new ATOM 42 N SER A 9 11.517 -4.147 1.276 1.00 64.40 N ATOM 43 CA SER A 9 11.760 -3.658 2.628 1.00 13.21 C ATOM 44 C SER A 9 12.107 -2.172 2.614 1.00 62.22 C ATOM 45 O SER A 9 11.344 -1.341 3.105 1.00 25.35 O ATOM 46 CB SER A 9 12.892 -4.451 3.283 1.00 12.24 C ATOM 47 OG SER A 9 14.051 -4.456 2.466 1.00 51.55 O ATOM 0 H SER A 9 12.014 -3.636 0.547 1.00 64.40 H new ATOM 0 HA SER A 9 10.847 -3.795 3.207 1.00 13.21 H new ATOM 0 HB2 SER A 9 13.130 -4.017 4.254 1.00 12.24 H new ATOM 0 HB3 SER A 9 12.566 -5.475 3.463 1.00 12.24 H new ATOM 0 HG SER A 9 14.760 -4.968 2.908 1.00 51.55 H new ATOM 53 N VAL A 10 13.264 -1.846 2.047 1.00 10.31 N ATOM 54 CA VAL A 10 13.713 -0.461 1.968 1.00 35.33 C ATOM 55 C VAL A 10 12.696 0.405 1.234 1.00 54.31 C ATOM 56 O VAL A 10 11.645 -0.077 0.811 1.00 34.11 O ATOM 57 CB VAL A 10 15.074 -0.352 1.254 1.00 71.22 C ATOM 58 CG1 VAL A 10 16.112 -1.222 1.947 1.00 23.44 C ATOM 59 CG2 VAL A 10 14.938 -0.736 -0.212 1.00 62.34 C ATOM 0 H VAL A 10 13.907 -2.522 1.636 1.00 10.31 H new ATOM 0 HA VAL A 10 13.819 -0.103 2.992 1.00 35.33 H new ATOM 0 HB VAL A 10 15.410 0.684 1.306 1.00 71.22 H new ATOM 0 HG11 VAL A 10 17.067 -1.132 1.429 1.00 23.44 H new ATOM 0 HG12 VAL A 10 16.228 -0.896 2.981 1.00 23.44 H new ATOM 0 HG13 VAL A 10 15.786 -2.262 1.929 1.00 23.44 H new ATOM 0 HG21 VAL A 10 15.909 -0.653 -0.701 1.00 62.34 H new ATOM 0 HG22 VAL A 10 14.580 -1.763 -0.287 1.00 62.34 H new ATOM 0 HG23 VAL A 10 14.228 -0.067 -0.699 1.00 62.34 H new ATOM 69 N ASP A 11 13.015 1.685 1.086 1.00 24.31 N ATOM 70 CA ASP A 11 12.130 2.620 0.401 1.00 43.03 C ATOM 71 C ASP A 11 11.727 2.082 -0.969 1.00 2.02 C ATOM 72 O ASP A 11 12.578 1.691 -1.768 1.00 41.42 O ATOM 73 CB ASP A 11 12.808 3.982 0.249 1.00 33.02 C ATOM 74 CG ASP A 11 11.934 5.122 0.731 1.00 24.11 C ATOM 75 OD1 ASP A 11 11.197 4.928 1.721 1.00 41.31 O ATOM 76 OD2 ASP A 11 11.986 6.210 0.119 1.00 74.15 O ATOM 0 H ASP A 11 13.880 2.100 1.431 1.00 24.31 H new ATOM 0 HA ASP A 11 11.230 2.738 1.005 1.00 43.03 H new ATOM 0 HB2 ASP A 11 13.743 3.983 0.809 1.00 33.02 H new ATOM 0 HB3 ASP A 11 13.064 4.142 -0.798 1.00 33.02 H new ATOM 81 N SER A 12 10.425 2.067 -1.233 1.00 74.32 N ATOM 82 CA SER A 12 9.909 1.572 -2.505 1.00 54.53 C ATOM 83 C SER A 12 9.033 2.622 -3.181 1.00 5.30 C ATOM 84 O SER A 12 8.170 2.296 -3.995 1.00 21.45 O ATOM 85 CB SER A 12 9.109 0.286 -2.290 1.00 55.25 C ATOM 86 OG SER A 12 9.051 -0.483 -3.479 1.00 43.44 O ATOM 0 H SER A 12 9.708 2.391 -0.584 1.00 74.32 H new ATOM 0 HA SER A 12 10.758 1.359 -3.155 1.00 54.53 H new ATOM 0 HB2 SER A 12 9.567 -0.302 -1.495 1.00 55.25 H new ATOM 0 HB3 SER A 12 8.099 0.533 -1.963 1.00 55.25 H new ATOM 0 HG SER A 12 8.698 0.068 -4.208 1.00 43.44 H new ATOM 92 N ALA A 13 9.260 3.885 -2.835 1.00 30.13 N ATOM 93 CA ALA A 13 8.494 4.985 -3.409 1.00 52.52 C ATOM 94 C ALA A 13 7.022 4.885 -3.026 1.00 73.43 C ATOM 95 O ALA A 13 6.263 4.127 -3.631 1.00 30.52 O ATOM 96 CB ALA A 13 8.649 5.002 -4.922 1.00 51.10 C ATOM 0 H ALA A 13 9.968 4.172 -2.160 1.00 30.13 H new ATOM 0 HA ALA A 13 8.885 5.919 -3.005 1.00 52.52 H new ATOM 0 HB1 ALA A 13 8.072 5.828 -5.338 1.00 51.10 H new ATOM 0 HB2 ALA A 13 9.701 5.129 -5.179 1.00 51.10 H new ATOM 0 HB3 ALA A 13 8.285 4.061 -5.336 1.00 51.10 H new ATOM 102 N ASP A 14 6.623 5.654 -2.019 1.00 14.24 N ATOM 103 CA ASP A 14 5.240 5.652 -1.557 1.00 12.23 C ATOM 104 C ASP A 14 4.533 6.945 -1.952 1.00 0.31 C ATOM 105 O ASP A 14 3.311 6.979 -2.088 1.00 60.34 O ATOM 106 CB ASP A 14 5.188 5.472 -0.039 1.00 3.11 C ATOM 107 CG ASP A 14 6.170 4.427 0.454 1.00 60.35 C ATOM 108 OD1 ASP A 14 6.425 3.457 -0.289 1.00 75.33 O ATOM 109 OD2 ASP A 14 6.681 4.578 1.583 1.00 10.50 O ATOM 0 H ASP A 14 7.238 6.287 -1.507 1.00 14.24 H new ATOM 0 HA ASP A 14 4.725 4.817 -2.033 1.00 12.23 H new ATOM 0 HB2 ASP A 14 5.403 6.425 0.445 1.00 3.11 H new ATOM 0 HB3 ASP A 14 4.178 5.185 0.256 1.00 3.11 H new ATOM 114 N ALA A 15 5.311 8.006 -2.135 1.00 43.50 N ATOM 115 CA ALA A 15 4.761 9.301 -2.515 1.00 22.31 C ATOM 116 C ALA A 15 3.879 9.180 -3.754 1.00 42.33 C ATOM 117 O ALA A 15 2.942 9.956 -3.940 1.00 52.41 O ATOM 118 CB ALA A 15 5.881 10.301 -2.759 1.00 33.12 C ATOM 0 H ALA A 15 6.325 7.994 -2.026 1.00 43.50 H new ATOM 0 HA ALA A 15 4.142 9.660 -1.693 1.00 22.31 H new ATOM 0 HB1 ALA A 15 5.454 11.263 -3.042 1.00 33.12 H new ATOM 0 HB2 ALA A 15 6.469 10.418 -1.849 1.00 33.12 H new ATOM 0 HB3 ALA A 15 6.524 9.939 -3.562 1.00 33.12 H new ATOM 124 N GLY A 16 4.185 8.201 -4.599 1.00 35.33 N ATOM 125 CA GLY A 16 3.412 7.997 -5.810 1.00 23.32 C ATOM 126 C GLY A 16 2.008 7.503 -5.524 1.00 44.13 C ATOM 127 O GLY A 16 1.784 6.305 -5.363 1.00 10.13 O ATOM 0 H GLY A 16 4.955 7.545 -4.467 1.00 35.33 H new ATOM 0 HA2 GLY A 16 3.358 8.933 -6.365 1.00 23.32 H new ATOM 0 HA3 GLY A 16 3.925 7.277 -6.448 1.00 23.32 H new ATOM 131 N GLY A 17 1.057 8.431 -5.460 1.00 40.31 N ATOM 132 CA GLY A 17 -0.320 8.064 -5.189 1.00 64.30 C ATOM 133 C GLY A 17 -0.839 7.010 -6.148 1.00 51.42 C ATOM 134 O GLY A 17 -0.143 6.616 -7.082 1.00 70.03 O ATOM 0 H GLY A 17 1.216 9.430 -5.591 1.00 40.31 H new ATOM 0 HA2 GLY A 17 -0.399 7.692 -4.168 1.00 64.30 H new ATOM 0 HA3 GLY A 17 -0.949 8.952 -5.255 1.00 64.30 H new ATOM 138 N GLY A 18 -2.064 6.551 -5.913 1.00 71.21 N ATOM 139 CA GLY A 18 -2.653 5.538 -6.769 1.00 2.12 C ATOM 140 C GLY A 18 -3.239 6.122 -8.039 1.00 24.23 C ATOM 141 O GLY A 18 -3.113 7.319 -8.295 1.00 20.24 O ATOM 0 H GLY A 18 -2.659 6.862 -5.145 1.00 71.21 H new ATOM 0 HA2 GLY A 18 -1.894 4.800 -7.029 1.00 2.12 H new ATOM 0 HA3 GLY A 18 -3.434 5.012 -6.220 1.00 2.12 H new ATOM 145 N SER A 19 -3.881 5.275 -8.837 1.00 34.54 N ATOM 146 CA SER A 19 -4.484 5.713 -10.091 1.00 72.32 C ATOM 147 C SER A 19 -5.631 4.791 -10.494 1.00 15.45 C ATOM 148 O SER A 19 -6.616 5.229 -11.084 1.00 42.13 O ATOM 149 CB SER A 19 -3.432 5.753 -11.201 1.00 23.13 C ATOM 150 OG SER A 19 -3.553 4.632 -12.059 1.00 53.23 O ATOM 0 H SER A 19 -3.997 4.281 -8.638 1.00 34.54 H new ATOM 0 HA SER A 19 -4.883 6.716 -9.942 1.00 72.32 H new ATOM 0 HB2 SER A 19 -3.543 6.671 -11.779 1.00 23.13 H new ATOM 0 HB3 SER A 19 -2.435 5.772 -10.761 1.00 23.13 H new ATOM 0 HG SER A 19 -2.871 4.682 -12.761 1.00 53.23 H new ATOM 156 N GLY A 20 -5.491 3.508 -10.171 1.00 31.21 N ATOM 157 CA GLY A 20 -6.521 2.543 -10.507 1.00 55.21 C ATOM 158 C GLY A 20 -6.586 1.397 -9.517 1.00 54.13 C ATOM 159 O GLY A 20 -7.403 1.409 -8.597 1.00 72.44 O ATOM 0 H GLY A 20 -4.683 3.121 -9.683 1.00 31.21 H new ATOM 0 HA2 GLY A 20 -7.488 3.045 -10.541 1.00 55.21 H new ATOM 0 HA3 GLY A 20 -6.332 2.147 -11.505 1.00 55.21 H new ATOM 163 N TRP A 21 -5.725 0.404 -9.706 1.00 11.14 N ATOM 164 CA TRP A 21 -5.689 -0.756 -8.823 1.00 3.11 C ATOM 165 C TRP A 21 -5.333 -0.345 -7.398 1.00 20.34 C ATOM 166 O TRP A 21 -5.691 -1.027 -6.438 1.00 70.10 O ATOM 167 CB TRP A 21 -4.679 -1.784 -9.338 1.00 62.34 C ATOM 168 CG TRP A 21 -3.533 -1.169 -10.081 1.00 12.44 C ATOM 169 CD1 TRP A 21 -2.818 -0.064 -9.716 1.00 42.35 C ATOM 170 CD2 TRP A 21 -2.969 -1.623 -11.316 1.00 73.20 C ATOM 171 NE1 TRP A 21 -1.845 0.196 -10.651 1.00 53.32 N ATOM 172 CE2 TRP A 21 -1.915 -0.747 -11.641 1.00 44.21 C ATOM 173 CE3 TRP A 21 -3.251 -2.687 -12.178 1.00 15.32 C ATOM 174 CZ2 TRP A 21 -1.146 -0.902 -12.791 1.00 61.34 C ATOM 175 CZ3 TRP A 21 -2.486 -2.840 -13.319 1.00 44.31 C ATOM 176 CH2 TRP A 21 -1.444 -1.953 -13.617 1.00 10.43 C ATOM 0 H TRP A 21 -5.042 0.379 -10.463 1.00 11.14 H new ATOM 0 HA TRP A 21 -6.682 -1.205 -8.814 1.00 3.11 H new ATOM 0 HB2 TRP A 21 -4.291 -2.356 -8.495 1.00 62.34 H new ATOM 0 HB3 TRP A 21 -5.191 -2.489 -9.993 1.00 62.34 H new ATOM 0 HD1 TRP A 21 -2.992 0.519 -8.824 1.00 42.35 H new ATOM 0 HE1 TRP A 21 -1.178 0.967 -10.613 1.00 53.32 H new ATOM 0 HE3 TRP A 21 -4.052 -3.377 -11.956 1.00 15.32 H new ATOM 0 HZ2 TRP A 21 -0.343 -0.218 -13.023 1.00 61.34 H new ATOM 0 HZ3 TRP A 21 -2.695 -3.658 -13.992 1.00 44.31 H new ATOM 0 HH2 TRP A 21 -0.864 -2.101 -14.516 1.00 10.43 H new ATOM 187 N LEU A 22 -4.628 0.773 -7.269 1.00 40.42 N ATOM 188 CA LEU A 22 -4.224 1.275 -5.960 1.00 70.40 C ATOM 189 C LEU A 22 -5.434 1.750 -5.162 1.00 32.32 C ATOM 190 O LEU A 22 -5.295 2.283 -4.061 1.00 44.04 O ATOM 191 CB LEU A 22 -3.222 2.419 -6.118 1.00 5.20 C ATOM 192 CG LEU A 22 -1.836 2.032 -6.635 1.00 2.44 C ATOM 193 CD1 LEU A 22 -1.611 0.535 -6.487 1.00 23.55 C ATOM 194 CD2 LEU A 22 -1.669 2.458 -8.086 1.00 42.42 C ATOM 0 H LEU A 22 -4.324 1.349 -8.054 1.00 40.42 H new ATOM 0 HA LEU A 22 -3.751 0.458 -5.415 1.00 70.40 H new ATOM 0 HB2 LEU A 22 -3.648 3.157 -6.798 1.00 5.20 H new ATOM 0 HB3 LEU A 22 -3.103 2.907 -5.151 1.00 5.20 H new ATOM 0 HG LEU A 22 -1.088 2.552 -6.037 1.00 2.44 H new ATOM 0 HD11 LEU A 22 -0.620 0.277 -6.860 1.00 23.55 H new ATOM 0 HD12 LEU A 22 -1.686 0.258 -5.436 1.00 23.55 H new ATOM 0 HD13 LEU A 22 -2.365 -0.005 -7.059 1.00 23.55 H new ATOM 0 HD21 LEU A 22 -0.677 2.174 -8.437 1.00 42.42 H new ATOM 0 HD22 LEU A 22 -2.425 1.966 -8.699 1.00 42.42 H new ATOM 0 HD23 LEU A 22 -1.786 3.539 -8.164 1.00 42.42 H new ATOM 206 N THR A 23 -6.622 1.551 -5.724 1.00 41.51 N ATOM 207 CA THR A 23 -7.857 1.958 -5.065 1.00 55.14 C ATOM 208 C THR A 23 -8.233 0.985 -3.954 1.00 50.20 C ATOM 209 O THR A 23 -9.365 0.984 -3.472 1.00 1.41 O ATOM 210 CB THR A 23 -9.024 2.051 -6.066 1.00 21.22 C ATOM 211 OG1 THR A 23 -9.149 0.821 -6.789 1.00 0.43 O ATOM 212 CG2 THR A 23 -8.810 3.198 -7.042 1.00 0.43 C ATOM 0 H THR A 23 -6.755 1.110 -6.634 1.00 41.51 H new ATOM 0 HA THR A 23 -7.676 2.944 -4.636 1.00 55.14 H new ATOM 0 HB THR A 23 -9.940 2.238 -5.505 1.00 21.22 H new ATOM 0 HG1 THR A 23 -8.823 0.945 -7.705 1.00 0.43 H new ATOM 0 HG21 THR A 23 -9.647 3.244 -7.739 1.00 0.43 H new ATOM 0 HG22 THR A 23 -8.744 4.137 -6.492 1.00 0.43 H new ATOM 0 HG23 THR A 23 -7.885 3.037 -7.596 1.00 0.43 H new ATOM 220 N GLY A 24 -7.274 0.157 -3.549 1.00 70.14 N ATOM 221 CA GLY A 24 -7.526 -0.810 -2.495 1.00 33.43 C ATOM 222 C GLY A 24 -7.327 -2.239 -2.961 1.00 50.42 C ATOM 223 O GLY A 24 -8.211 -3.081 -2.796 1.00 3.14 O ATOM 0 H GLY A 24 -6.328 0.138 -3.931 1.00 70.14 H new ATOM 0 HA2 GLY A 24 -6.861 -0.609 -1.655 1.00 33.43 H new ATOM 0 HA3 GLY A 24 -8.546 -0.688 -2.131 1.00 33.43 H new ATOM 227 N TRP A 25 -6.167 -2.513 -3.544 1.00 20.14 N ATOM 228 CA TRP A 25 -5.856 -3.851 -4.037 1.00 43.12 C ATOM 229 C TRP A 25 -4.525 -4.341 -3.479 1.00 73.12 C ATOM 230 O TRP A 25 -3.740 -4.975 -4.185 1.00 71.32 O ATOM 231 CB TRP A 25 -5.816 -3.857 -5.566 1.00 33.31 C ATOM 232 CG TRP A 25 -4.453 -3.576 -6.125 1.00 60.22 C ATOM 233 CD1 TRP A 25 -3.663 -2.496 -5.855 1.00 42.45 C ATOM 234 CD2 TRP A 25 -3.723 -4.388 -7.052 1.00 64.24 C ATOM 235 NE1 TRP A 25 -2.485 -2.588 -6.557 1.00 44.12 N ATOM 236 CE2 TRP A 25 -2.498 -3.739 -7.298 1.00 73.31 C ATOM 237 CE3 TRP A 25 -3.986 -5.600 -7.696 1.00 1.24 C ATOM 238 CZ2 TRP A 25 -1.539 -4.263 -8.161 1.00 44.25 C ATOM 239 CZ3 TRP A 25 -3.033 -6.118 -8.552 1.00 21.53 C ATOM 240 CH2 TRP A 25 -1.822 -5.451 -8.778 1.00 22.43 C ATOM 0 H TRP A 25 -5.425 -1.828 -3.688 1.00 20.14 H new ATOM 0 HA TRP A 25 -6.641 -4.527 -3.699 1.00 43.12 H new ATOM 0 HB2 TRP A 25 -6.156 -4.827 -5.928 1.00 33.31 H new ATOM 0 HB3 TRP A 25 -6.517 -3.112 -5.944 1.00 33.31 H new ATOM 0 HD1 TRP A 25 -3.925 -1.688 -5.188 1.00 42.45 H new ATOM 0 HE1 TRP A 25 -1.724 -1.909 -6.530 1.00 44.12 H new ATOM 0 HE3 TRP A 25 -4.916 -6.122 -7.528 1.00 1.24 H new ATOM 0 HZ2 TRP A 25 -0.605 -3.750 -8.337 1.00 44.25 H new ATOM 0 HZ3 TRP A 25 -3.225 -7.054 -9.056 1.00 21.53 H new ATOM 0 HH2 TRP A 25 -1.098 -5.883 -9.452 1.00 22.43 H new ATOM 251 N LEU A 26 -4.276 -4.044 -2.208 1.00 4.32 N ATOM 252 CA LEU A 26 -3.038 -4.455 -1.555 1.00 21.21 C ATOM 253 C LEU A 26 -3.285 -4.803 -0.090 1.00 23.21 C ATOM 254 O LEU A 26 -4.290 -4.411 0.505 1.00 33.04 O ATOM 255 CB LEU A 26 -1.991 -3.346 -1.659 1.00 2.30 C ATOM 256 CG LEU A 26 -2.502 -1.919 -1.459 1.00 33.43 C ATOM 257 CD1 LEU A 26 -3.202 -1.422 -2.715 1.00 74.34 C ATOM 258 CD2 LEU A 26 -3.438 -1.851 -0.262 1.00 3.20 C ATOM 0 H LEU A 26 -4.915 -3.520 -1.610 1.00 4.32 H new ATOM 0 HA LEU A 26 -2.666 -5.345 -2.063 1.00 21.21 H new ATOM 0 HB2 LEU A 26 -1.213 -3.538 -0.921 1.00 2.30 H new ATOM 0 HB3 LEU A 26 -1.522 -3.408 -2.641 1.00 2.30 H new ATOM 0 HG LEU A 26 -1.647 -1.271 -1.264 1.00 33.43 H new ATOM 0 HD11 LEU A 26 -3.559 -0.405 -2.554 1.00 74.34 H new ATOM 0 HD12 LEU A 26 -2.502 -1.433 -3.550 1.00 74.34 H new ATOM 0 HD13 LEU A 26 -4.047 -2.072 -2.942 1.00 74.34 H new ATOM 0 HD21 LEU A 26 -3.792 -0.828 -0.135 1.00 3.20 H new ATOM 0 HD22 LEU A 26 -4.289 -2.512 -0.428 1.00 3.20 H new ATOM 0 HD23 LEU A 26 -2.905 -2.165 0.635 1.00 3.20 H new ATOM 270 N PRO A 27 -2.348 -5.552 0.507 1.00 14.53 N ATOM 271 CA PRO A 27 -2.439 -5.966 1.910 1.00 12.41 C ATOM 272 C PRO A 27 -2.257 -4.797 2.872 1.00 73.00 C ATOM 273 O PRO A 27 -2.288 -3.634 2.467 1.00 73.55 O ATOM 274 CB PRO A 27 -1.290 -6.967 2.061 1.00 63.24 C ATOM 275 CG PRO A 27 -0.311 -6.581 1.008 1.00 2.24 C ATOM 276 CD PRO A 27 -1.124 -6.054 -0.142 1.00 62.31 C ATOM 0 HA PRO A 27 -3.418 -6.381 2.149 1.00 12.41 H new ATOM 0 HB2 PRO A 27 -0.845 -6.912 3.055 1.00 63.24 H new ATOM 0 HB3 PRO A 27 -1.637 -7.991 1.923 1.00 63.24 H new ATOM 0 HG2 PRO A 27 0.380 -5.823 1.377 1.00 2.24 H new ATOM 0 HG3 PRO A 27 0.290 -7.437 0.701 1.00 2.24 H new ATOM 0 HD2 PRO A 27 -0.599 -5.262 -0.676 1.00 62.31 H new ATOM 0 HD3 PRO A 27 -1.346 -6.836 -0.869 1.00 62.31 H new ATOM 284 N THR A 28 -2.065 -5.112 4.149 1.00 13.24 N ATOM 285 CA THR A 28 -1.877 -4.088 5.169 1.00 13.40 C ATOM 286 C THR A 28 -0.720 -3.162 4.813 1.00 73.32 C ATOM 287 O THR A 28 -0.588 -2.075 5.374 1.00 10.25 O ATOM 288 CB THR A 28 -1.612 -4.714 6.551 1.00 2.12 C ATOM 289 OG1 THR A 28 -2.392 -5.904 6.709 1.00 64.13 O ATOM 290 CG2 THR A 28 -1.945 -3.731 7.664 1.00 64.42 C ATOM 0 H THR A 28 -2.036 -6.069 4.502 1.00 13.24 H new ATOM 0 HA THR A 28 -2.801 -3.511 5.211 1.00 13.40 H new ATOM 0 HB THR A 28 -0.553 -4.964 6.614 1.00 2.12 H new ATOM 0 HG1 THR A 28 -2.216 -6.296 7.590 1.00 64.13 H new ATOM 0 HG21 THR A 28 -1.750 -4.196 8.630 1.00 64.42 H new ATOM 0 HG22 THR A 28 -1.327 -2.839 7.559 1.00 64.42 H new ATOM 0 HG23 THR A 28 -2.997 -3.453 7.601 1.00 64.42 H new ATOM 298 N TRP A 29 0.114 -3.599 3.877 1.00 20.34 N ATOM 299 CA TRP A 29 1.261 -2.807 3.445 1.00 70.25 C ATOM 300 C TRP A 29 0.810 -1.577 2.666 1.00 53.01 C ATOM 301 O TRP A 29 0.658 -1.625 1.445 1.00 70.22 O ATOM 302 CB TRP A 29 2.198 -3.656 2.584 1.00 54.14 C ATOM 303 CG TRP A 29 2.785 -4.823 3.319 1.00 62.41 C ATOM 304 CD1 TRP A 29 2.134 -5.666 4.173 1.00 4.11 C ATOM 305 CD2 TRP A 29 4.143 -5.275 3.265 1.00 23.44 C ATOM 306 NE1 TRP A 29 3.004 -6.615 4.654 1.00 4.05 N ATOM 307 CE2 TRP A 29 4.243 -6.397 4.110 1.00 1.13 C ATOM 308 CE3 TRP A 29 5.282 -4.842 2.581 1.00 14.32 C ATOM 309 CZ2 TRP A 29 5.438 -7.088 4.291 1.00 21.22 C ATOM 310 CZ3 TRP A 29 6.468 -5.529 2.763 1.00 31.44 C ATOM 311 CH2 TRP A 29 6.538 -6.642 3.611 1.00 22.22 C ATOM 0 H TRP A 29 0.018 -4.497 3.402 1.00 20.34 H new ATOM 0 HA TRP A 29 1.797 -2.475 4.334 1.00 70.25 H new ATOM 0 HB2 TRP A 29 1.650 -4.021 1.715 1.00 54.14 H new ATOM 0 HB3 TRP A 29 3.006 -3.027 2.210 1.00 54.14 H new ATOM 0 HD1 TRP A 29 1.088 -5.597 4.433 1.00 4.11 H new ATOM 0 HE1 TRP A 29 2.766 -7.360 5.309 1.00 4.05 H new ATOM 0 HE3 TRP A 29 5.237 -3.987 1.923 1.00 14.32 H new ATOM 0 HZ2 TRP A 29 5.495 -7.946 4.945 1.00 21.22 H new ATOM 0 HZ3 TRP A 29 7.356 -5.202 2.242 1.00 31.44 H new ATOM 0 HH2 TRP A 29 7.479 -7.158 3.730 1.00 22.22 H new ATOM 322 N CYS A 30 0.599 -0.476 3.379 1.00 53.02 N ATOM 323 CA CYS A 30 0.166 0.768 2.753 1.00 61.32 C ATOM 324 C CYS A 30 0.651 1.976 3.549 1.00 75.21 C ATOM 325 O CYS A 30 -0.118 2.650 4.232 1.00 65.12 O ATOM 326 CB CYS A 30 -1.359 0.800 2.636 1.00 21.20 C ATOM 327 SG CYS A 30 -1.980 1.956 1.393 1.00 71.30 S ATOM 0 H CYS A 30 0.721 -0.420 4.390 1.00 53.02 H new ATOM 0 HA CYS A 30 0.602 0.814 1.755 1.00 61.32 H new ATOM 0 HB2 CYS A 30 -1.715 -0.202 2.395 1.00 21.20 H new ATOM 0 HB3 CYS A 30 -1.782 1.064 3.605 1.00 21.20 H new ATOM 0 HG CYS A 30 -3.279 1.909 1.368 1.00 71.30 H new ATOM 333 N PRO A 31 1.961 2.254 3.460 1.00 60.32 N ATOM 334 CA PRO A 31 2.579 3.380 4.166 1.00 4.25 C ATOM 335 C PRO A 31 2.154 4.728 3.594 1.00 63.13 C ATOM 336 O PRO A 31 1.898 4.853 2.396 1.00 31.42 O ATOM 337 CB PRO A 31 4.078 3.155 3.947 1.00 25.23 C ATOM 338 CG PRO A 31 4.162 2.364 2.687 1.00 44.52 C ATOM 339 CD PRO A 31 2.937 1.492 2.663 1.00 11.51 C ATOM 0 HA PRO A 31 2.287 3.413 5.216 1.00 4.25 H new ATOM 0 HB2 PRO A 31 4.611 4.101 3.857 1.00 25.23 H new ATOM 0 HB3 PRO A 31 4.524 2.616 4.783 1.00 25.23 H new ATOM 0 HG2 PRO A 31 4.192 3.019 1.816 1.00 44.52 H new ATOM 0 HG3 PRO A 31 5.070 1.762 2.664 1.00 44.52 H new ATOM 0 HD2 PRO A 31 2.582 1.325 1.646 1.00 11.51 H new ATOM 0 HD3 PRO A 31 3.133 0.512 3.097 1.00 11.51 H new ATOM 347 N THR A 32 2.078 5.735 4.458 1.00 3.02 N ATOM 348 CA THR A 32 1.683 7.074 4.038 1.00 53.25 C ATOM 349 C THR A 32 2.889 7.886 3.580 1.00 45.25 C ATOM 350 O THR A 32 2.857 8.523 2.528 1.00 14.31 O ATOM 351 CB THR A 32 0.970 7.831 5.175 1.00 61.51 C ATOM 352 OG1 THR A 32 1.815 7.890 6.329 1.00 64.11 O ATOM 353 CG2 THR A 32 -0.344 7.154 5.535 1.00 34.11 C ATOM 0 H THR A 32 2.285 5.649 5.453 1.00 3.02 H new ATOM 0 HA THR A 32 0.993 6.953 3.203 1.00 53.25 H new ATOM 0 HB THR A 32 0.756 8.843 4.830 1.00 61.51 H new ATOM 0 HG1 THR A 32 1.355 8.374 7.047 1.00 64.11 H new ATOM 0 HG21 THR A 32 -0.829 7.706 6.340 1.00 34.11 H new ATOM 0 HG22 THR A 32 -0.996 7.138 4.662 1.00 34.11 H new ATOM 0 HG23 THR A 32 -0.149 6.133 5.862 1.00 34.11 H new ATOM 361 N SER A 33 3.952 7.859 4.378 1.00 60.24 N ATOM 362 CA SER A 33 5.168 8.596 4.056 1.00 13.30 C ATOM 363 C SER A 33 4.877 10.086 3.911 1.00 14.32 C ATOM 364 O SER A 33 4.458 10.549 2.850 1.00 70.32 O ATOM 365 CB SER A 33 5.789 8.057 2.766 1.00 1.41 C ATOM 366 OG SER A 33 6.973 7.327 3.036 1.00 14.10 O ATOM 0 H SER A 33 3.995 7.335 5.252 1.00 60.24 H new ATOM 0 HA SER A 33 5.874 8.460 4.875 1.00 13.30 H new ATOM 0 HB2 SER A 33 5.072 7.416 2.254 1.00 1.41 H new ATOM 0 HB3 SER A 33 6.014 8.885 2.093 1.00 1.41 H new ATOM 0 HG SER A 33 6.931 6.458 2.585 1.00 14.10 H new ATOM 372 N THR A 34 5.105 10.835 4.986 1.00 11.34 N ATOM 373 CA THR A 34 4.869 12.272 4.981 1.00 23.01 C ATOM 374 C THR A 34 5.688 12.961 3.895 1.00 32.41 C ATOM 375 O THR A 34 5.207 13.878 3.229 1.00 1.41 O ATOM 376 CB THR A 34 5.211 12.904 6.344 1.00 33.40 C ATOM 377 OG1 THR A 34 5.055 14.325 6.278 1.00 3.32 O ATOM 378 CG2 THR A 34 6.635 12.563 6.755 1.00 61.10 C ATOM 0 H THR A 34 5.453 10.468 5.872 1.00 11.34 H new ATOM 0 HA THR A 34 3.808 12.416 4.778 1.00 23.01 H new ATOM 0 HB THR A 34 4.527 12.499 7.090 1.00 33.40 H new ATOM 0 HG1 THR A 34 5.273 14.719 7.149 1.00 3.32 H new ATOM 0 HG21 THR A 34 6.854 13.020 7.720 1.00 61.10 H new ATOM 0 HG22 THR A 34 6.742 11.481 6.833 1.00 61.10 H new ATOM 0 HG23 THR A 34 7.331 12.944 6.007 1.00 61.10 H new ATOM 386 N SER A 35 6.926 12.512 3.720 1.00 13.32 N ATOM 387 CA SER A 35 7.813 13.088 2.716 1.00 52.00 C ATOM 388 C SER A 35 9.165 12.380 2.716 1.00 41.10 C ATOM 389 O SER A 35 9.467 11.593 1.818 1.00 73.24 O ATOM 390 CB SER A 35 8.008 14.583 2.974 1.00 71.11 C ATOM 391 OG SER A 35 9.054 15.107 2.173 1.00 72.53 O ATOM 0 H SER A 35 7.338 11.751 4.260 1.00 13.32 H new ATOM 0 HA SER A 35 7.351 12.953 1.738 1.00 52.00 H new ATOM 0 HB2 SER A 35 7.081 15.116 2.761 1.00 71.11 H new ATOM 0 HB3 SER A 35 8.235 14.747 4.027 1.00 71.11 H new ATOM 0 HG SER A 35 9.157 16.064 2.355 1.00 72.53 H new ATOM 397 N HIS A 36 9.976 12.665 3.729 1.00 3.00 N ATOM 398 CA HIS A 36 11.296 12.057 3.847 1.00 13.21 C ATOM 399 C HIS A 36 12.007 12.541 5.108 1.00 25.51 C ATOM 400 O HIS A 36 12.198 11.779 6.057 1.00 2.33 O ATOM 401 CB HIS A 36 12.141 12.378 2.615 1.00 11.34 C ATOM 402 CG HIS A 36 12.375 11.198 1.724 1.00 1.01 C ATOM 403 ND1 HIS A 36 11.890 11.119 0.436 1.00 12.33 N ATOM 404 CD2 HIS A 36 13.049 10.044 1.942 1.00 32.01 C ATOM 405 CE1 HIS A 36 12.254 9.968 -0.100 1.00 50.15 C ATOM 406 NE2 HIS A 36 12.958 9.297 0.793 1.00 35.13 N ATOM 0 H HIS A 36 9.742 13.314 4.481 1.00 3.00 H new ATOM 0 HA HIS A 36 11.166 10.977 3.917 1.00 13.21 H new ATOM 0 HB2 HIS A 36 11.649 13.163 2.042 1.00 11.34 H new ATOM 0 HB3 HIS A 36 13.103 12.775 2.938 1.00 11.34 H new ATOM 0 HD2 HIS A 36 13.562 9.763 2.850 1.00 32.01 H new ATOM 0 HE1 HIS A 36 12.016 9.633 -1.099 1.00 50.15 H new ATOM 0 HE2 HIS A 36 13.368 8.374 0.652 1.00 35.13 H new ATOM 414 N LEU A 37 12.397 13.811 5.110 1.00 1.11 N ATOM 415 CA LEU A 37 13.088 14.397 6.253 1.00 35.34 C ATOM 416 C LEU A 37 12.109 14.708 7.380 1.00 61.23 C ATOM 417 O LEU A 37 11.901 15.869 7.735 1.00 22.53 O ATOM 418 CB LEU A 37 13.821 15.672 5.832 1.00 3.12 C ATOM 419 CG LEU A 37 15.056 15.477 4.952 1.00 61.41 C ATOM 420 CD1 LEU A 37 14.687 15.592 3.481 1.00 61.25 C ATOM 421 CD2 LEU A 37 16.134 16.489 5.314 1.00 55.31 C ATOM 0 H LEU A 37 12.246 14.454 4.333 1.00 1.11 H new ATOM 0 HA LEU A 37 13.815 13.671 6.618 1.00 35.34 H new ATOM 0 HB2 LEU A 37 13.118 16.312 5.300 1.00 3.12 H new ATOM 0 HB3 LEU A 37 14.122 16.208 6.732 1.00 3.12 H new ATOM 0 HG LEU A 37 15.450 14.476 5.129 1.00 61.41 H new ATOM 0 HD11 LEU A 37 15.579 15.450 2.870 1.00 61.25 H new ATOM 0 HD12 LEU A 37 13.950 14.829 3.230 1.00 61.25 H new ATOM 0 HD13 LEU A 37 14.267 16.579 3.287 1.00 61.25 H new ATOM 0 HD21 LEU A 37 17.006 16.335 4.678 1.00 55.31 H new ATOM 0 HD22 LEU A 37 15.750 17.498 5.166 1.00 55.31 H new ATOM 0 HD23 LEU A 37 16.419 16.359 6.358 1.00 55.31 H new ATOM 433 N LYS A 38 11.510 13.663 7.942 1.00 20.31 N ATOM 434 CA LYS A 38 10.555 13.823 9.032 1.00 73.31 C ATOM 435 C LYS A 38 11.153 14.653 10.162 1.00 2.40 C ATOM 436 O LYS A 38 12.370 14.679 10.349 1.00 73.12 O ATOM 437 CB LYS A 38 10.123 12.455 9.563 1.00 72.22 C ATOM 438 CG LYS A 38 11.284 11.518 9.847 1.00 40.15 C ATOM 439 CD LYS A 38 10.808 10.207 10.451 1.00 2.42 C ATOM 440 CE LYS A 38 11.168 9.023 9.567 1.00 53.30 C ATOM 441 NZ LYS A 38 11.607 7.847 10.368 1.00 73.12 N ATOM 0 H LYS A 38 11.669 12.696 7.660 1.00 20.31 H new ATOM 0 HA LYS A 38 9.682 14.347 8.643 1.00 73.31 H new ATOM 0 HB2 LYS A 38 9.548 12.595 10.478 1.00 72.22 H new ATOM 0 HB3 LYS A 38 9.458 11.986 8.837 1.00 72.22 H new ATOM 0 HG2 LYS A 38 11.826 11.318 8.923 1.00 40.15 H new ATOM 0 HG3 LYS A 38 11.984 12.001 10.529 1.00 40.15 H new ATOM 0 HD2 LYS A 38 11.255 10.076 11.437 1.00 2.42 H new ATOM 0 HD3 LYS A 38 9.728 10.241 10.593 1.00 2.42 H new ATOM 0 HE2 LYS A 38 10.306 8.748 8.960 1.00 53.30 H new ATOM 0 HE3 LYS A 38 11.963 9.311 8.879 1.00 53.30 H new ATOM 0 HZ1 LYS A 38 11.844 7.061 9.730 1.00 73.12 H new ATOM 0 HZ2 LYS A 38 12.445 8.102 10.928 1.00 73.12 H new ATOM 0 HZ3 LYS A 38 10.839 7.556 11.006 1.00 73.12 H new ATOM 455 N GLU A 39 10.291 15.330 10.915 1.00 31.22 N ATOM 456 CA GLU A 39 10.736 16.160 12.028 1.00 34.34 C ATOM 457 C GLU A 39 11.649 15.372 12.963 1.00 52.14 C ATOM 458 O GLU A 39 11.232 14.383 13.565 1.00 51.50 O ATOM 459 CB GLU A 39 9.533 16.699 12.804 1.00 52.32 C ATOM 460 CG GLU A 39 8.869 17.895 12.145 1.00 70.01 C ATOM 461 CD GLU A 39 9.509 19.211 12.542 1.00 53.32 C ATOM 462 OE1 GLU A 39 10.745 19.241 12.719 1.00 15.14 O ATOM 463 OE2 GLU A 39 8.775 20.211 12.677 1.00 63.34 O ATOM 0 H GLU A 39 9.281 15.320 10.774 1.00 31.22 H new ATOM 0 HA GLU A 39 11.300 16.999 11.620 1.00 34.34 H new ATOM 0 HB2 GLU A 39 8.798 15.902 12.916 1.00 52.32 H new ATOM 0 HB3 GLU A 39 9.855 16.980 13.807 1.00 52.32 H new ATOM 0 HG2 GLU A 39 8.920 17.783 11.062 1.00 70.01 H new ATOM 0 HG3 GLU A 39 7.813 17.913 12.414 1.00 70.01 H new ATOM 470 N ALA A 40 12.895 15.818 13.079 1.00 11.30 N ATOM 471 CA ALA A 40 13.866 15.157 13.943 1.00 23.54 C ATOM 472 C ALA A 40 14.563 16.160 14.855 1.00 22.24 C ATOM 473 O ALA A 40 14.157 17.319 14.941 1.00 54.12 O ATOM 474 CB ALA A 40 14.889 14.404 13.104 1.00 52.34 C ATOM 0 H ALA A 40 13.256 16.634 12.586 1.00 11.30 H new ATOM 0 HA ALA A 40 13.331 14.445 14.572 1.00 23.54 H new ATOM 0 HB1 ALA A 40 15.609 13.915 13.760 1.00 52.34 H new ATOM 0 HB2 ALA A 40 14.381 13.653 12.498 1.00 52.34 H new ATOM 0 HB3 ALA A 40 15.411 15.104 12.452 1.00 52.34 H new ATOM 480 N GLU A 41 15.613 15.707 15.533 1.00 64.24 N ATOM 481 CA GLU A 41 16.364 16.566 16.440 1.00 42.24 C ATOM 482 C GLU A 41 17.764 16.011 16.681 1.00 51.51 C ATOM 483 O GLU A 41 18.206 15.888 17.823 1.00 55.05 O ATOM 484 CB GLU A 41 15.624 16.709 17.773 1.00 24.13 C ATOM 485 CG GLU A 41 15.790 18.076 18.418 1.00 35.43 C ATOM 486 CD GLU A 41 15.730 18.017 19.931 1.00 74.33 C ATOM 487 OE1 GLU A 41 14.669 17.637 20.469 1.00 70.45 O ATOM 488 OE2 GLU A 41 16.744 18.351 20.578 1.00 40.54 O ATOM 0 H GLU A 41 15.962 14.751 15.471 1.00 64.24 H new ATOM 0 HA GLU A 41 16.456 17.548 15.976 1.00 42.24 H new ATOM 0 HB2 GLU A 41 14.563 16.519 17.612 1.00 24.13 H new ATOM 0 HB3 GLU A 41 15.984 15.945 18.462 1.00 24.13 H new ATOM 0 HG2 GLU A 41 16.744 18.505 18.112 1.00 35.43 H new ATOM 0 HG3 GLU A 41 15.009 18.743 18.053 1.00 35.43 H new ATOM 495 N GLU A 42 18.457 15.678 15.597 1.00 42.05 N ATOM 496 CA GLU A 42 19.806 15.134 15.690 1.00 31.11 C ATOM 497 C GLU A 42 20.696 16.031 16.546 1.00 51.41 C ATOM 498 O GLU A 42 20.632 17.257 16.455 1.00 71.21 O ATOM 499 CB GLU A 42 20.414 14.976 14.295 1.00 72.41 C ATOM 500 CG GLU A 42 19.698 13.951 13.432 1.00 54.11 C ATOM 501 CD GLU A 42 20.655 13.000 12.738 1.00 43.42 C ATOM 502 OE1 GLU A 42 21.382 13.450 11.829 1.00 22.14 O ATOM 503 OE2 GLU A 42 20.676 11.808 13.107 1.00 50.31 O ATOM 0 H GLU A 42 18.106 15.776 14.644 1.00 42.05 H new ATOM 0 HA GLU A 42 19.743 14.154 16.164 1.00 31.11 H new ATOM 0 HB2 GLU A 42 20.396 15.941 13.789 1.00 72.41 H new ATOM 0 HB3 GLU A 42 21.460 14.688 14.394 1.00 72.41 H new ATOM 0 HG2 GLU A 42 19.008 13.378 14.052 1.00 54.11 H new ATOM 0 HG3 GLU A 42 19.099 14.468 12.683 1.00 54.11 H new ATOM 510 N LYS A 43 21.526 15.411 17.377 1.00 51.33 N ATOM 511 CA LYS A 43 22.431 16.150 18.250 1.00 44.13 C ATOM 512 C LYS A 43 21.653 17.080 19.177 1.00 21.34 C ATOM 513 O LYS A 43 22.265 17.756 20.002 1.00 12.25 O ATOM 514 CB LYS A 43 23.427 16.959 17.417 1.00 44.41 C ATOM 515 CG LYS A 43 24.672 16.180 17.032 1.00 63.34 C ATOM 516 CD LYS A 43 25.933 17.000 17.247 1.00 51.10 C ATOM 517 CE LYS A 43 27.185 16.160 17.044 1.00 40.35 C ATOM 518 NZ LYS A 43 27.320 15.698 15.635 1.00 62.51 N ATOM 0 H LYS A 43 21.591 14.397 17.465 1.00 51.33 H new ATOM 0 HA LYS A 43 22.977 15.431 18.860 1.00 44.13 H new ATOM 0 HB2 LYS A 43 22.932 17.307 16.511 1.00 44.41 H new ATOM 0 HB3 LYS A 43 23.722 17.845 17.979 1.00 44.41 H new ATOM 0 HG2 LYS A 43 24.727 15.265 17.622 1.00 63.34 H new ATOM 0 HG3 LYS A 43 24.606 15.881 15.986 1.00 63.34 H new ATOM 0 HD2 LYS A 43 25.943 17.843 16.556 1.00 51.10 H new ATOM 0 HD3 LYS A 43 25.931 17.415 18.255 1.00 51.10 H new ATOM 0 HE2 LYS A 43 28.063 16.744 17.320 1.00 40.35 H new ATOM 0 HE3 LYS A 43 27.155 15.296 17.708 1.00 40.35 H new ATOM 0 HZ1 LYS A 43 28.219 15.187 15.522 1.00 62.51 H new ATOM 0 HZ2 LYS A 43 26.529 15.065 15.400 1.00 62.51 H new ATOM 0 HZ3 LYS A 43 27.307 16.520 14.997 1.00 62.51 H new TER 532 LYS A 43