USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 260 hydrogens (20 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 NoAdj-H: A 4 NLE HN2 : A 4 NLE N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 TRP C :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 27 HIS HE2 : A 27 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 24 LYS NZ :NH3+ -174:sc= 1.15 (180deg=-0.154) USER MOD Set 1.2: A 28 THR OG1 : rot 50:sc= 1.32 USER MOD Single : A 1 ARG N :NH3+ 146:sc= 0.0278 (180deg=-0.0381) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -165:sc= -0.0539 (180deg=-0.294) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 26 THR OG1 : rot -72:sc= 1.24 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.152 -0.448 6.003 1.00 1.54 N ATOM 2 CA ARG A 1 12.384 -1.701 5.813 1.00 1.34 C ATOM 3 C ARG A 1 11.553 -1.628 4.537 1.00 1.09 C ATOM 4 O ARG A 1 11.048 -0.563 4.180 1.00 1.12 O ATOM 5 CB ARG A 1 11.466 -1.952 7.014 1.00 1.63 C ATOM 6 CG ARG A 1 10.429 -0.863 7.238 1.00 1.96 C ATOM 7 CD ARG A 1 9.485 -1.220 8.374 1.00 2.20 C ATOM 8 NE ARG A 1 8.520 -0.153 8.633 1.00 2.98 N ATOM 9 CZ ARG A 1 7.202 -0.335 8.722 1.00 3.58 C ATOM 10 NH1 ARG A 1 6.674 -1.546 8.571 1.00 3.70 N1+ ATOM 11 NH2 ARG A 1 6.408 0.699 8.962 1.00 4.45 N ATOM 0 H1 ARG A 1 13.230 -0.239 7.019 1.00 1.54 H new ATOM 0 H2 ARG A 1 14.104 -0.559 5.598 1.00 1.54 H new ATOM 0 H3 ARG A 1 12.662 0.335 5.525 1.00 1.54 H new ATOM 0 HA ARG A 1 13.092 -2.526 5.728 1.00 1.34 H new ATOM 0 HB2 ARG A 1 10.954 -2.904 6.874 1.00 1.63 H new ATOM 0 HB3 ARG A 1 12.077 -2.048 7.912 1.00 1.63 H new ATOM 0 HG2 ARG A 1 10.931 0.078 7.462 1.00 1.96 H new ATOM 0 HG3 ARG A 1 9.857 -0.709 6.323 1.00 1.96 H new ATOM 0 HD2 ARG A 1 8.953 -2.140 8.129 1.00 2.20 H new ATOM 0 HD3 ARG A 1 10.062 -1.416 9.278 1.00 2.20 H new ATOM 0 HE ARG A 1 8.879 0.794 8.754 1.00 2.98 H new ATOM 0 HH11 ARG A 1 7.278 -2.346 8.385 1.00 3.70 H new ATOM 0 HH12 ARG A 1 5.665 -1.675 8.641 1.00 3.70 H new ATOM 0 HH21 ARG A 1 6.806 1.631 9.078 1.00 4.45 H new ATOM 0 HH22 ARG A 1 5.400 0.562 9.031 1.00 4.45 H new ATOM 27 N PRO A 2 11.415 -2.754 3.820 1.00 0.92 N ATOM 28 CA PRO A 2 10.557 -2.831 2.635 1.00 0.80 C ATOM 29 C PRO A 2 9.081 -2.799 3.015 1.00 0.68 C ATOM 30 O PRO A 2 8.700 -3.283 4.082 1.00 1.00 O ATOM 31 CB PRO A 2 10.923 -4.181 2.016 1.00 0.93 C ATOM 32 CG PRO A 2 11.412 -5.001 3.158 1.00 0.95 C ATOM 33 CD PRO A 2 12.091 -4.038 4.097 1.00 0.99 C ATOM 0 HA PRO A 2 10.706 -1.991 1.957 1.00 0.80 H new ATOM 0 HB2 PRO A 2 10.060 -4.644 1.537 1.00 0.93 H new ATOM 0 HB3 PRO A 2 11.691 -4.070 1.251 1.00 0.93 H new ATOM 0 HG2 PRO A 2 10.587 -5.513 3.653 1.00 0.95 H new ATOM 0 HG3 PRO A 2 12.106 -5.770 2.818 1.00 0.95 H new ATOM 0 HD2 PRO A 2 11.970 -4.339 5.138 1.00 0.99 H new ATOM 0 HD3 PRO A 2 13.162 -3.978 3.905 1.00 0.99 H new ATOM 41 N PHE A 3 8.251 -2.232 2.153 1.00 0.35 N ATOM 42 CA PHE A 3 6.836 -2.093 2.450 1.00 0.28 C ATOM 43 C PHE A 3 6.012 -3.031 1.585 1.00 0.33 C ATOM 44 O PHE A 3 6.398 -3.350 0.458 1.00 0.66 O ATOM 45 CB PHE A 3 6.393 -0.646 2.240 1.00 0.20 C ATOM 46 CG PHE A 3 7.110 0.324 3.130 1.00 0.17 C ATOM 47 CD1 PHE A 3 8.188 1.046 2.651 1.00 0.20 C ATOM 48 CD2 PHE A 3 6.703 0.518 4.438 1.00 0.23 C ATOM 49 CE1 PHE A 3 8.850 1.946 3.461 1.00 0.23 C ATOM 50 CE2 PHE A 3 7.362 1.415 5.255 1.00 0.28 C ATOM 51 CZ PHE A 3 8.437 2.107 4.791 1.00 0.27 C ATOM 0 H PHE A 3 8.533 -1.862 1.245 1.00 0.35 H new ATOM 0 HA PHE A 3 6.674 -2.361 3.494 1.00 0.28 H new ATOM 0 HB2 PHE A 3 6.562 -0.368 1.200 1.00 0.20 H new ATOM 0 HB3 PHE A 3 5.321 -0.571 2.420 1.00 0.20 H new ATOM 0 HD1 PHE A 3 8.515 0.904 1.632 1.00 0.20 H new ATOM 0 HD2 PHE A 3 5.861 -0.038 4.824 1.00 0.23 H new ATOM 0 HE1 PHE A 3 9.678 2.521 3.074 1.00 0.23 H new ATOM 0 HE2 PHE A 3 7.022 1.568 6.269 1.00 0.28 H new ATOM 0 HZ PHE A 3 8.971 2.779 5.446 1.00 0.27 H new HETATM 61 N NLE A 4 4.888 -3.484 2.118 1.00 0.15 N HETATM 62 CA NLE A 4 4.009 -4.387 1.397 1.00 0.16 C HETATM 63 C NLE A 4 2.587 -4.289 1.932 1.00 0.17 C HETATM 64 O NLE A 4 2.374 -4.159 3.140 1.00 0.23 O HETATM 65 CB NLE A 4 4.518 -5.823 1.524 1.00 0.23 C HETATM 66 CG NLE A 4 3.741 -6.827 0.688 1.00 0.30 C HETATM 67 CD NLE A 4 4.329 -8.221 0.808 1.00 0.42 C HETATM 68 CE NLE A 4 3.601 -9.172 -0.116 1.00 0.52 C HETATM 0 HG3 NLE A 4 2.699 -6.841 1.009 1.00 0.30 H new HETATM 0 HG2 NLE A 4 3.749 -6.516 -0.357 1.00 0.30 H new HETATM 0 HE3 NLE A 4 2.545 -9.204 0.153 1.00 0.52 H new HETATM 0 HE2 NLE A 4 3.702 -8.828 -1.145 1.00 0.52 H new HETATM 0 HE1 NLE A 4 4.030 -10.170 -0.023 1.00 0.52 H new HETATM 0 HD3 NLE A 4 5.390 -8.200 0.559 1.00 0.42 H new HETATM 0 HD2 NLE A 4 4.251 -8.570 1.838 1.00 0.42 H new HETATM 0 HB3 NLE A 4 5.567 -5.854 1.229 1.00 0.23 H new HETATM 0 HB2 NLE A 4 4.472 -6.123 2.571 1.00 0.23 H new HETATM 0 HA NLE A 4 4.004 -4.101 0.345 1.00 0.16 H new HETATM 0 H NLE A 4 4.516 -2.900 2.867 1.00 0.15 H new ATOM 80 N CYS A 5 1.623 -4.329 1.027 1.00 0.16 N ATOM 81 CA CYS A 5 0.222 -4.328 1.409 1.00 0.19 C ATOM 82 C CYS A 5 -0.215 -5.725 1.825 1.00 0.26 C ATOM 83 O CYS A 5 0.135 -6.716 1.177 1.00 0.38 O ATOM 84 CB CYS A 5 -0.647 -3.815 0.263 1.00 0.25 C ATOM 85 SG CYS A 5 -2.416 -4.028 0.538 1.00 0.26 S ATOM 0 H CYS A 5 1.786 -4.363 0.021 1.00 0.16 H new ATOM 0 HA CYS A 5 0.097 -3.658 2.260 1.00 0.19 H new ATOM 0 HB2 CYS A 5 -0.438 -2.757 0.107 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -0.366 -4.334 -0.654 1.00 0.25 H new ATOM 90 N THR A 6 -0.973 -5.795 2.908 1.00 0.37 N ATOM 91 CA THR A 6 -1.403 -7.066 3.459 1.00 0.52 C ATOM 92 C THR A 6 -2.920 -7.110 3.622 1.00 0.45 C ATOM 93 O THR A 6 -3.449 -7.912 4.399 1.00 0.57 O ATOM 94 CB THR A 6 -0.729 -7.322 4.822 1.00 0.76 C ATOM 95 OG1 THR A 6 -0.943 -6.199 5.690 1.00 1.70 O ATOM 96 CG2 THR A 6 0.763 -7.558 4.656 1.00 1.00 C ATOM 0 H THR A 6 -1.304 -4.980 3.424 1.00 0.37 H new ATOM 0 HA THR A 6 -1.105 -7.847 2.759 1.00 0.52 H new ATOM 0 HB THR A 6 -1.175 -8.215 5.260 1.00 0.76 H new ATOM 0 HG1 THR A 6 -0.514 -6.368 6.555 1.00 1.70 H new ATOM 0 HG21 THR A 6 1.214 -7.736 5.632 1.00 1.00 H new ATOM 0 HG22 THR A 6 0.925 -8.426 4.018 1.00 1.00 H new ATOM 0 HG23 THR A 6 1.221 -6.681 4.199 1.00 1.00 H new ATOM 104 N TRP A 7 -3.613 -6.246 2.891 1.00 0.34 N ATOM 105 CA TRP A 7 -5.063 -6.164 2.977 1.00 0.42 C ATOM 106 C TRP A 7 -5.704 -7.311 2.206 1.00 0.51 C ATOM 107 O TRP A 7 -5.380 -7.536 1.041 1.00 0.54 O ATOM 108 CB TRP A 7 -5.553 -4.822 2.422 1.00 0.47 C ATOM 109 CG TRP A 7 -7.003 -4.545 2.709 1.00 0.68 C ATOM 110 CD1 TRP A 7 -7.501 -3.796 3.734 1.00 0.82 C ATOM 111 CD2 TRP A 7 -8.140 -5.015 1.968 1.00 0.83 C ATOM 112 NE1 TRP A 7 -8.872 -3.766 3.675 1.00 1.02 N ATOM 113 CE2 TRP A 7 -9.288 -4.508 2.603 1.00 1.02 C ATOM 114 CE3 TRP A 7 -8.298 -5.813 0.831 1.00 0.90 C ATOM 115 CZ2 TRP A 7 -10.574 -4.773 2.141 1.00 1.23 C ATOM 116 CZ3 TRP A 7 -9.575 -6.075 0.375 1.00 1.12 C ATOM 117 CH2 TRP A 7 -10.697 -5.557 1.027 1.00 1.26 C ATOM 0 H TRP A 7 -3.192 -5.592 2.231 1.00 0.34 H new ATOM 0 HA TRP A 7 -5.353 -6.239 4.025 1.00 0.42 H new ATOM 0 HB2 TRP A 7 -4.948 -4.020 2.846 1.00 0.47 H new ATOM 0 HB3 TRP A 7 -5.395 -4.805 1.344 1.00 0.47 H new ATOM 0 HD1 TRP A 7 -6.903 -3.299 4.483 1.00 0.82 H new ATOM 0 HE1 TRP A 7 -9.482 -3.271 4.325 1.00 1.02 H new ATOM 0 HE3 TRP A 7 -7.437 -6.217 0.319 1.00 0.90 H new ATOM 0 HZ2 TRP A 7 -11.443 -4.374 2.644 1.00 1.23 H new ATOM 0 HZ3 TRP A 7 -9.709 -6.692 -0.502 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -11.682 -5.780 0.643 1.00 1.26 H new HETATM 128 N DPR A 8 -6.627 -8.046 2.847 1.00 0.61 N HETATM 129 CA DPR A 8 -7.343 -9.160 2.213 1.00 0.73 C HETATM 130 CB DPR A 8 -8.128 -9.784 3.364 1.00 0.85 C HETATM 131 CG DPR A 8 -8.299 -8.678 4.345 1.00 0.81 C HETATM 132 CD DPR A 8 -7.053 -7.843 4.242 1.00 0.64 C HETATM 133 C DPR A 8 -6.390 -10.181 1.592 1.00 0.75 C HETATM 134 O DPR A 8 -5.609 -10.828 2.295 1.00 0.81 O HETATM 0 HG3 DPR A 8 -9.186 -8.087 4.117 1.00 0.81 H new HETATM 0 HG2 DPR A 8 -8.426 -9.067 5.355 1.00 0.81 H new HETATM 0 HD3 DPR A 8 -6.290 -8.170 4.948 1.00 0.64 H new HETATM 0 HD2 DPR A 8 -7.253 -6.793 4.453 1.00 0.64 H new HETATM 0 HB3 DPR A 8 -9.091 -10.166 3.026 1.00 0.85 H new HETATM 0 HB2 DPR A 8 -7.588 -10.623 3.803 1.00 0.85 H new HETATM 0 HA DPR A 8 -7.973 -8.824 1.390 1.00 0.73 H new ATOM 142 N GLY A 9 -6.458 -10.315 0.277 1.00 0.77 N ATOM 143 CA GLY A 9 -5.549 -11.194 -0.430 1.00 0.83 C ATOM 144 C GLY A 9 -4.631 -10.412 -1.342 1.00 0.70 C ATOM 145 O GLY A 9 -3.936 -10.978 -2.183 1.00 0.78 O ATOM 0 H GLY A 9 -7.130 -9.828 -0.317 1.00 0.77 H new ATOM 0 HA2 GLY A 9 -4.956 -11.762 0.287 1.00 0.83 H new ATOM 0 HA3 GLY A 9 -6.119 -11.916 -1.015 1.00 0.83 H new ATOM 149 N CYS A 10 -4.639 -9.101 -1.163 1.00 0.55 N ATOM 150 CA CYS A 10 -3.836 -8.199 -1.963 1.00 0.44 C ATOM 151 C CYS A 10 -2.376 -8.257 -1.510 1.00 0.48 C ATOM 152 O CYS A 10 -2.093 -8.345 -0.314 1.00 0.94 O ATOM 153 CB CYS A 10 -4.404 -6.785 -1.826 1.00 0.34 C ATOM 154 SG CYS A 10 -3.516 -5.500 -2.725 1.00 0.33 S ATOM 0 H CYS A 10 -5.206 -8.634 -0.455 1.00 0.55 H new ATOM 0 HA CYS A 10 -3.868 -8.494 -3.012 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -5.439 -6.794 -2.168 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -4.420 -6.520 -0.769 1.00 0.34 H new ATOM 159 N GLY A 11 -1.453 -8.220 -2.462 1.00 0.40 N ATOM 160 CA GLY A 11 -0.051 -8.359 -2.137 1.00 0.34 C ATOM 161 C GLY A 11 0.840 -7.573 -3.073 1.00 0.30 C ATOM 162 O GLY A 11 1.532 -8.148 -3.913 1.00 0.43 O ATOM 0 H GLY A 11 -1.653 -8.096 -3.455 1.00 0.40 H new ATOM 0 HA2 GLY A 11 0.117 -8.024 -1.114 1.00 0.34 H new ATOM 0 HA3 GLY A 11 0.225 -9.413 -2.176 1.00 0.34 H new ATOM 166 N LYS A 12 0.805 -6.257 -2.945 1.00 0.25 N ATOM 167 CA LYS A 12 1.660 -5.389 -3.736 1.00 0.25 C ATOM 168 C LYS A 12 2.733 -4.769 -2.843 1.00 0.19 C ATOM 169 O LYS A 12 2.447 -4.350 -1.719 1.00 0.20 O ATOM 170 CB LYS A 12 0.818 -4.306 -4.419 1.00 0.32 C ATOM 171 CG LYS A 12 1.605 -3.429 -5.382 1.00 0.37 C ATOM 172 CD LYS A 12 0.690 -2.535 -6.210 1.00 0.63 C ATOM 173 CE LYS A 12 -0.178 -3.340 -7.169 1.00 0.95 C ATOM 174 NZ LYS A 12 0.633 -4.116 -8.145 1.00 1.57 N1+ ATOM 0 H LYS A 12 0.190 -5.765 -2.297 1.00 0.25 H new ATOM 0 HA LYS A 12 2.154 -5.974 -4.512 1.00 0.25 H new ATOM 0 HB2 LYS A 12 0.002 -4.783 -4.962 1.00 0.32 H new ATOM 0 HB3 LYS A 12 0.366 -3.674 -3.654 1.00 0.32 H new ATOM 0 HG2 LYS A 12 2.306 -2.811 -4.821 1.00 0.37 H new ATOM 0 HG3 LYS A 12 2.196 -4.059 -6.047 1.00 0.37 H new ATOM 0 HD2 LYS A 12 0.052 -1.953 -5.545 1.00 0.63 H new ATOM 0 HD3 LYS A 12 1.292 -1.824 -6.776 1.00 0.63 H new ATOM 0 HE2 LYS A 12 -0.809 -4.023 -6.599 1.00 0.95 H new ATOM 0 HE3 LYS A 12 -0.843 -2.665 -7.707 1.00 0.95 H new ATOM 0 HZ1 LYS A 12 0.024 -4.439 -8.923 1.00 1.57 H new ATOM 0 HZ2 LYS A 12 1.390 -3.512 -8.525 1.00 1.57 H new ATOM 0 HZ3 LYS A 12 1.054 -4.940 -7.670 1.00 1.57 H new ATOM 188 N ARG A 13 3.965 -4.734 -3.336 1.00 0.19 N ATOM 189 CA ARG A 13 5.093 -4.246 -2.550 1.00 0.17 C ATOM 190 C ARG A 13 5.509 -2.843 -2.971 1.00 0.14 C ATOM 191 O ARG A 13 5.377 -2.464 -4.135 1.00 0.22 O ATOM 192 CB ARG A 13 6.283 -5.197 -2.671 1.00 0.25 C ATOM 193 CG ARG A 13 6.032 -6.557 -2.047 1.00 0.35 C ATOM 194 CD ARG A 13 7.234 -7.474 -2.196 1.00 0.46 C ATOM 195 NE ARG A 13 8.423 -6.938 -1.535 1.00 1.40 N ATOM 196 CZ ARG A 13 9.276 -7.672 -0.818 1.00 1.98 C ATOM 197 NH1 ARG A 13 9.067 -8.975 -0.658 1.00 1.93 N1+ ATOM 198 NH2 ARG A 13 10.341 -7.100 -0.266 1.00 3.11 N ATOM 0 H ARG A 13 4.209 -5.038 -4.278 1.00 0.19 H new ATOM 0 HA ARG A 13 4.769 -4.205 -1.510 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.528 -5.328 -3.725 1.00 0.25 H new ATOM 0 HB3 ARG A 13 7.152 -4.742 -2.196 1.00 0.25 H new ATOM 0 HG2 ARG A 13 5.797 -6.434 -0.990 1.00 0.35 H new ATOM 0 HG3 ARG A 13 5.162 -7.018 -2.516 1.00 0.35 H new ATOM 0 HD2 ARG A 13 6.997 -8.452 -1.777 1.00 0.46 H new ATOM 0 HD3 ARG A 13 7.445 -7.624 -3.255 1.00 0.46 H new ATOM 0 HE ARG A 13 8.612 -5.940 -1.628 1.00 1.40 H new ATOM 0 HH11 ARG A 13 8.252 -9.417 -1.084 1.00 1.93 H new ATOM 0 HH12 ARG A 13 9.721 -9.533 -0.109 1.00 1.93 H new ATOM 0 HH21 ARG A 13 10.506 -6.101 -0.391 1.00 3.11 H new ATOM 0 HH22 ARG A 13 10.994 -7.660 0.282 1.00 3.11 H new ATOM 212 N PHE A 14 6.010 -2.079 -2.006 1.00 0.13 N ATOM 213 CA PHE A 14 6.427 -0.704 -2.234 1.00 0.15 C ATOM 214 C PHE A 14 7.732 -0.420 -1.500 1.00 0.18 C ATOM 215 O PHE A 14 8.126 -1.163 -0.594 1.00 0.32 O ATOM 216 CB PHE A 14 5.350 0.261 -1.737 1.00 0.20 C ATOM 217 CG PHE A 14 4.001 0.000 -2.334 1.00 0.20 C ATOM 218 CD1 PHE A 14 3.096 -0.818 -1.687 1.00 0.25 C ATOM 219 CD2 PHE A 14 3.634 0.590 -3.533 1.00 0.23 C ATOM 220 CE1 PHE A 14 1.844 -1.044 -2.220 1.00 0.29 C ATOM 221 CE2 PHE A 14 2.385 0.367 -4.073 1.00 0.27 C ATOM 222 CZ PHE A 14 1.522 -0.513 -3.460 1.00 0.29 C ATOM 0 H PHE A 14 6.138 -2.397 -1.045 1.00 0.13 H new ATOM 0 HA PHE A 14 6.577 -0.562 -3.304 1.00 0.15 H new ATOM 0 HB2 PHE A 14 5.280 0.189 -0.652 1.00 0.20 H new ATOM 0 HB3 PHE A 14 5.651 1.282 -1.970 1.00 0.20 H new ATOM 0 HD1 PHE A 14 3.371 -1.286 -0.753 1.00 0.25 H new ATOM 0 HD2 PHE A 14 4.333 1.231 -4.050 1.00 0.23 H new ATOM 0 HE1 PHE A 14 1.119 -1.631 -1.675 1.00 0.29 H new ATOM 0 HE2 PHE A 14 2.085 0.881 -4.974 1.00 0.27 H new ATOM 0 HZ PHE A 14 0.597 -0.789 -3.943 1.00 0.29 H new ATOM 232 N THR A 15 8.394 0.660 -1.885 1.00 0.14 N ATOM 233 CA THR A 15 9.628 1.069 -1.238 1.00 0.17 C ATOM 234 C THR A 15 9.410 2.339 -0.425 1.00 0.17 C ATOM 235 O THR A 15 10.348 2.903 0.140 1.00 0.32 O ATOM 236 CB THR A 15 10.745 1.302 -2.272 1.00 0.27 C ATOM 237 OG1 THR A 15 10.249 2.100 -3.355 1.00 1.05 O ATOM 238 CG2 THR A 15 11.275 -0.019 -2.808 1.00 1.06 C ATOM 0 H THR A 15 8.095 1.270 -2.645 1.00 0.14 H new ATOM 0 HA THR A 15 9.934 0.264 -0.570 1.00 0.17 H new ATOM 0 HB THR A 15 11.563 1.826 -1.778 1.00 0.27 H new ATOM 0 HG1 THR A 15 10.965 2.246 -4.008 1.00 1.05 H new ATOM 0 HG21 THR A 15 12.063 0.174 -3.536 1.00 1.06 H new ATOM 0 HG22 THR A 15 11.678 -0.610 -1.986 1.00 1.06 H new ATOM 0 HG23 THR A 15 10.465 -0.569 -3.287 1.00 1.06 H new ATOM 246 N ARG A 16 8.160 2.788 -0.377 1.00 0.16 N ATOM 247 CA ARG A 16 7.801 3.979 0.375 1.00 0.19 C ATOM 248 C ARG A 16 6.533 3.728 1.179 1.00 0.12 C ATOM 249 O ARG A 16 5.569 3.140 0.672 1.00 0.13 O ATOM 250 CB ARG A 16 7.558 5.159 -0.566 1.00 0.34 C ATOM 251 CG ARG A 16 8.733 5.511 -1.458 1.00 0.50 C ATOM 252 CD ARG A 16 8.394 6.683 -2.363 1.00 0.95 C ATOM 253 NE ARG A 16 9.466 7.008 -3.298 1.00 1.65 N ATOM 254 CZ ARG A 16 9.378 7.970 -4.217 1.00 2.28 C ATOM 255 NH1 ARG A 16 8.282 8.718 -4.291 1.00 2.39 N1+ ATOM 256 NH2 ARG A 16 10.385 8.195 -5.051 1.00 3.20 N ATOM 0 H ARG A 16 7.377 2.340 -0.854 1.00 0.16 H new ATOM 0 HA ARG A 16 8.627 4.215 1.046 1.00 0.19 H new ATOM 0 HB2 ARG A 16 6.697 4.933 -1.195 1.00 0.34 H new ATOM 0 HB3 ARG A 16 7.297 6.034 0.030 1.00 0.34 H new ATOM 0 HG2 ARG A 16 9.599 5.759 -0.844 1.00 0.50 H new ATOM 0 HG3 ARG A 16 9.007 4.647 -2.063 1.00 0.50 H new ATOM 0 HD2 ARG A 16 7.488 6.453 -2.923 1.00 0.95 H new ATOM 0 HD3 ARG A 16 8.176 7.558 -1.750 1.00 0.95 H new ATOM 0 HE ARG A 16 10.331 6.469 -3.246 1.00 1.65 H new ATOM 0 HH11 ARG A 16 7.509 8.556 -3.645 1.00 2.39 H new ATOM 0 HH12 ARG A 16 8.214 9.454 -4.994 1.00 2.39 H new ATOM 0 HH21 ARG A 16 11.232 7.631 -4.991 1.00 3.20 H new ATOM 0 HH22 ARG A 16 10.312 8.932 -5.752 1.00 3.20 H new ATOM 270 N SER A 17 6.537 4.185 2.424 1.00 0.13 N ATOM 271 CA SER A 17 5.380 4.067 3.294 1.00 0.14 C ATOM 272 C SER A 17 4.228 4.886 2.728 1.00 0.13 C ATOM 273 O SER A 17 3.076 4.469 2.778 1.00 0.18 O ATOM 274 CB SER A 17 5.741 4.543 4.707 1.00 0.23 C ATOM 275 OG SER A 17 4.695 4.290 5.630 1.00 1.25 O ATOM 0 H SER A 17 7.339 4.645 2.855 1.00 0.13 H new ATOM 0 HA SER A 17 5.071 3.023 3.350 1.00 0.14 H new ATOM 0 HB2 SER A 17 6.649 4.040 5.039 1.00 0.23 H new ATOM 0 HB3 SER A 17 5.958 5.611 4.687 1.00 0.23 H new ATOM 0 HG SER A 17 4.960 4.605 6.519 1.00 1.25 H new ATOM 281 N ASP A 18 4.561 6.044 2.163 1.00 0.15 N ATOM 282 CA ASP A 18 3.571 6.911 1.528 1.00 0.23 C ATOM 283 C ASP A 18 2.934 6.224 0.326 1.00 0.19 C ATOM 284 O ASP A 18 1.737 6.362 0.084 1.00 0.21 O ATOM 285 CB ASP A 18 4.216 8.233 1.103 1.00 0.38 C ATOM 286 CG ASP A 18 3.308 9.081 0.234 1.00 1.26 C ATOM 287 OD1 ASP A 18 3.518 9.124 -0.999 1.00 1.91 O ATOM 288 OD2 ASP A 18 2.369 9.699 0.778 1.00 2.04 O1- ATOM 0 H ASP A 18 5.514 6.405 2.132 1.00 0.15 H new ATOM 0 HA ASP A 18 2.787 7.119 2.256 1.00 0.23 H new ATOM 0 HB2 ASP A 18 4.491 8.799 1.993 1.00 0.38 H new ATOM 0 HB3 ASP A 18 5.138 8.024 0.560 1.00 0.38 H new ATOM 293 N GLU A 19 3.738 5.470 -0.416 1.00 0.18 N ATOM 294 CA GLU A 19 3.233 4.711 -1.550 1.00 0.20 C ATOM 295 C GLU A 19 2.262 3.641 -1.083 1.00 0.12 C ATOM 296 O GLU A 19 1.199 3.455 -1.678 1.00 0.14 O ATOM 297 CB GLU A 19 4.380 4.069 -2.328 1.00 0.29 C ATOM 298 CG GLU A 19 5.170 5.055 -3.165 1.00 0.49 C ATOM 299 CD GLU A 19 4.321 5.715 -4.225 1.00 1.62 C ATOM 300 OE1 GLU A 19 3.716 4.993 -5.042 1.00 2.45 O ATOM 301 OE2 GLU A 19 4.264 6.961 -4.253 1.00 2.12 O1- ATOM 0 H GLU A 19 4.740 5.369 -0.252 1.00 0.18 H new ATOM 0 HA GLU A 19 2.708 5.401 -2.211 1.00 0.20 H new ATOM 0 HB2 GLU A 19 5.054 3.578 -1.626 1.00 0.29 H new ATOM 0 HB3 GLU A 19 3.977 3.293 -2.979 1.00 0.29 H new ATOM 0 HG2 GLU A 19 5.596 5.820 -2.516 1.00 0.49 H new ATOM 0 HG3 GLU A 19 6.004 4.539 -3.640 1.00 0.49 H new ATOM 308 N LEU A 20 2.635 2.948 -0.015 1.00 0.11 N ATOM 309 CA LEU A 20 1.779 1.926 0.570 1.00 0.12 C ATOM 310 C LEU A 20 0.470 2.534 1.069 1.00 0.11 C ATOM 311 O LEU A 20 -0.605 1.994 0.819 1.00 0.14 O ATOM 312 CB LEU A 20 2.507 1.212 1.714 1.00 0.15 C ATOM 313 CG LEU A 20 1.649 0.249 2.540 1.00 0.18 C ATOM 314 CD1 LEU A 20 1.023 -0.811 1.650 1.00 0.22 C ATOM 315 CD2 LEU A 20 2.483 -0.397 3.635 1.00 0.22 C ATOM 0 H LEU A 20 3.526 3.076 0.464 1.00 0.11 H new ATOM 0 HA LEU A 20 1.542 1.195 -0.203 1.00 0.12 H new ATOM 0 HB2 LEU A 20 3.347 0.657 1.297 1.00 0.15 H new ATOM 0 HB3 LEU A 20 2.924 1.965 2.383 1.00 0.15 H new ATOM 0 HG LEU A 20 0.846 0.819 3.007 1.00 0.18 H new ATOM 0 HD11 LEU A 20 0.418 -1.485 2.257 1.00 0.22 H new ATOM 0 HD12 LEU A 20 0.392 -0.331 0.901 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.809 -1.379 1.152 1.00 0.22 H new ATOM 0 HD21 LEU A 20 1.859 -1.079 4.213 1.00 0.22 H new ATOM 0 HD22 LEU A 20 3.307 -0.952 3.186 1.00 0.22 H new ATOM 0 HD23 LEU A 20 2.882 0.376 4.292 1.00 0.22 H new ATOM 327 N GLN A 21 0.568 3.666 1.759 1.00 0.12 N ATOM 328 CA GLN A 21 -0.612 4.345 2.284 1.00 0.15 C ATOM 329 C GLN A 21 -1.532 4.781 1.148 1.00 0.13 C ATOM 330 O GLN A 21 -2.748 4.558 1.195 1.00 0.14 O ATOM 331 CB GLN A 21 -0.206 5.558 3.125 1.00 0.19 C ATOM 332 CG GLN A 21 0.575 5.207 4.382 1.00 0.24 C ATOM 333 CD GLN A 21 1.046 6.434 5.134 1.00 0.30 C ATOM 334 OE1 GLN A 21 2.128 6.963 4.870 1.00 1.10 O ATOM 335 NE2 GLN A 21 0.243 6.895 6.078 1.00 1.20 N ATOM 0 H GLN A 21 1.451 4.132 1.968 1.00 0.12 H new ATOM 0 HA GLN A 21 -1.151 3.643 2.920 1.00 0.15 H new ATOM 0 HB2 GLN A 21 0.396 6.228 2.511 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -1.104 6.107 3.409 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -0.051 4.601 5.037 1.00 0.24 H new ATOM 0 HG3 GLN A 21 1.437 4.597 4.112 1.00 0.24 H new ATOM 0 HE21 GLN A 21 -0.644 6.428 6.266 1.00 1.20 H new ATOM 0 HE22 GLN A 21 0.511 7.717 6.619 1.00 1.20 H new ATOM 344 N ARG A 22 -0.940 5.393 0.128 1.00 0.13 N ATOM 345 CA ARG A 22 -1.682 5.835 -1.046 1.00 0.15 C ATOM 346 C ARG A 22 -2.414 4.659 -1.677 1.00 0.13 C ATOM 347 O ARG A 22 -3.621 4.723 -1.919 1.00 0.17 O ATOM 348 CB ARG A 22 -0.733 6.469 -2.064 1.00 0.24 C ATOM 349 CG ARG A 22 -1.438 7.058 -3.273 1.00 0.88 C ATOM 350 CD ARG A 22 -0.445 7.702 -4.228 1.00 1.15 C ATOM 351 NE ARG A 22 -1.112 8.455 -5.284 1.00 2.03 N ATOM 352 CZ ARG A 22 -0.569 9.500 -5.908 1.00 2.63 C ATOM 353 NH1 ARG A 22 0.665 9.892 -5.612 1.00 2.75 N1+ ATOM 354 NH2 ARG A 22 -1.257 10.150 -6.836 1.00 3.55 N ATOM 0 H ARG A 22 0.059 5.595 0.092 1.00 0.13 H new ATOM 0 HA ARG A 22 -2.414 6.581 -0.736 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.158 7.254 -1.572 1.00 0.24 H new ATOM 0 HB3 ARG A 22 -0.021 5.716 -2.401 1.00 0.24 H new ATOM 0 HG2 ARG A 22 -1.991 6.275 -3.792 1.00 0.88 H new ATOM 0 HG3 ARG A 22 -2.167 7.800 -2.947 1.00 0.88 H new ATOM 0 HD2 ARG A 22 0.215 8.366 -3.671 1.00 1.15 H new ATOM 0 HD3 ARG A 22 0.182 6.930 -4.674 1.00 1.15 H new ATOM 0 HE ARG A 22 -2.050 8.165 -5.561 1.00 2.03 H new ATOM 0 HH11 ARG A 22 1.203 9.392 -4.904 1.00 2.75 H new ATOM 0 HH12 ARG A 22 1.075 10.693 -6.093 1.00 2.75 H new ATOM 0 HH21 ARG A 22 -2.203 9.851 -7.073 1.00 3.55 H new ATOM 0 HH22 ARG A 22 -0.841 10.950 -7.313 1.00 3.55 H new ATOM 368 N HIS A 23 -1.679 3.577 -1.914 1.00 0.11 N ATOM 369 CA HIS A 23 -2.256 2.359 -2.456 1.00 0.11 C ATOM 370 C HIS A 23 -3.416 1.884 -1.586 1.00 0.10 C ATOM 371 O HIS A 23 -4.512 1.616 -2.084 1.00 0.11 O ATOM 372 CB HIS A 23 -1.179 1.267 -2.557 1.00 0.15 C ATOM 373 CG HIS A 23 -1.727 -0.125 -2.699 1.00 0.14 C ATOM 374 ND1 HIS A 23 -1.849 -0.807 -3.904 1.00 0.16 N ATOM 375 CD2 HIS A 23 -2.232 -0.949 -1.748 1.00 0.14 C ATOM 376 CE1 HIS A 23 -2.430 -1.995 -3.645 1.00 0.17 C ATOM 377 NE2 HIS A 23 -2.668 -2.095 -2.361 1.00 0.16 N ATOM 0 H HIS A 23 -0.676 3.523 -1.737 1.00 0.11 H new ATOM 0 HA HIS A 23 -2.640 2.568 -3.455 1.00 0.11 H new ATOM 0 HB2 HIS A 23 -0.538 1.482 -3.412 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.550 1.309 -1.668 1.00 0.15 H new ATOM 0 HD1 HIS A 23 -1.552 -0.469 -4.819 1.00 0.16 H new ATOM 0 HD2 HIS A 23 -2.282 -0.739 -0.690 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -2.663 -2.749 -4.383 1.00 0.17 H new ATOM 385 N LYS A 24 -3.170 1.809 -0.284 1.00 0.12 N ATOM 386 CA LYS A 24 -4.139 1.271 0.653 1.00 0.17 C ATOM 387 C LYS A 24 -5.399 2.129 0.704 1.00 0.16 C ATOM 388 O LYS A 24 -6.445 1.668 1.158 1.00 0.20 O ATOM 389 CB LYS A 24 -3.515 1.137 2.043 1.00 0.25 C ATOM 390 CG LYS A 24 -4.394 0.399 3.037 1.00 0.80 C ATOM 391 CD LYS A 24 -3.618 0.011 4.284 1.00 1.05 C ATOM 392 CE LYS A 24 -4.521 -0.620 5.337 1.00 1.87 C ATOM 393 NZ LYS A 24 -5.496 0.357 5.892 1.00 2.20 N1+ ATOM 0 H LYS A 24 -2.298 2.118 0.147 1.00 0.12 H new ATOM 0 HA LYS A 24 -4.431 0.280 0.305 1.00 0.17 H new ATOM 0 HB2 LYS A 24 -2.563 0.614 1.955 1.00 0.25 H new ATOM 0 HB3 LYS A 24 -3.298 2.132 2.432 1.00 0.25 H new ATOM 0 HG2 LYS A 24 -5.240 1.029 3.314 1.00 0.80 H new ATOM 0 HG3 LYS A 24 -4.803 -0.496 2.568 1.00 0.80 H new ATOM 0 HD2 LYS A 24 -2.826 -0.689 4.017 1.00 1.05 H new ATOM 0 HD3 LYS A 24 -3.135 0.894 4.701 1.00 1.05 H new ATOM 0 HE2 LYS A 24 -5.059 -1.460 4.897 1.00 1.87 H new ATOM 0 HE3 LYS A 24 -3.910 -1.022 6.145 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 -6.021 -0.083 6.674 1.00 2.20 H new ATOM 0 HZ2 LYS A 24 -4.988 1.193 6.244 1.00 2.20 H new ATOM 0 HZ3 LYS A 24 -6.162 0.645 5.147 1.00 2.20 H new ATOM 407 N ARG A 25 -5.312 3.364 0.211 1.00 0.16 N ATOM 408 CA ARG A 25 -6.488 4.227 0.132 1.00 0.21 C ATOM 409 C ARG A 25 -7.564 3.616 -0.768 1.00 0.14 C ATOM 410 O ARG A 25 -8.732 3.992 -0.686 1.00 0.20 O ATOM 411 CB ARG A 25 -6.122 5.623 -0.374 1.00 0.35 C ATOM 412 CG ARG A 25 -5.287 6.425 0.604 1.00 0.48 C ATOM 413 CD ARG A 25 -5.108 7.866 0.144 1.00 0.65 C ATOM 414 NE ARG A 25 -4.296 8.641 1.081 1.00 1.61 N ATOM 415 CZ ARG A 25 -4.363 9.967 1.212 1.00 2.01 C ATOM 416 NH1 ARG A 25 -5.206 10.674 0.468 1.00 1.63 N1+ ATOM 417 NH2 ARG A 25 -3.578 10.584 2.085 1.00 3.16 N ATOM 0 H ARG A 25 -4.450 3.785 -0.136 1.00 0.16 H new ATOM 0 HA ARG A 25 -6.886 4.317 1.143 1.00 0.21 H new ATOM 0 HB2 ARG A 25 -5.576 5.528 -1.312 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -7.038 6.172 -0.592 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -5.763 6.413 1.584 1.00 0.48 H new ATOM 0 HG3 ARG A 25 -4.310 5.956 0.718 1.00 0.48 H new ATOM 0 HD2 ARG A 25 -4.638 7.877 -0.839 1.00 0.65 H new ATOM 0 HD3 ARG A 25 -6.085 8.336 0.035 1.00 0.65 H new ATOM 0 HE ARG A 25 -3.636 8.136 1.672 1.00 1.61 H new ATOM 0 HH11 ARG A 25 -5.807 10.203 -0.208 1.00 1.63 H new ATOM 0 HH12 ARG A 25 -5.252 11.688 0.573 1.00 1.63 H new ATOM 0 HH21 ARG A 25 -2.925 10.045 2.654 1.00 3.16 H new ATOM 0 HH22 ARG A 25 -3.627 11.598 2.187 1.00 3.16 H new ATOM 431 N THR A 26 -7.177 2.677 -1.625 1.00 0.12 N ATOM 432 CA THR A 26 -8.145 1.985 -2.465 1.00 0.19 C ATOM 433 C THR A 26 -8.972 1.011 -1.632 1.00 0.21 C ATOM 434 O THR A 26 -10.151 0.780 -1.904 1.00 0.30 O ATOM 435 CB THR A 26 -7.465 1.223 -3.620 1.00 0.28 C ATOM 436 OG1 THR A 26 -6.523 0.272 -3.105 1.00 0.26 O ATOM 437 CG2 THR A 26 -6.760 2.186 -4.562 1.00 0.35 C ATOM 0 H THR A 26 -6.210 2.381 -1.755 1.00 0.12 H new ATOM 0 HA THR A 26 -8.796 2.745 -2.897 1.00 0.19 H new ATOM 0 HB THR A 26 -8.239 0.694 -4.176 1.00 0.28 H new ATOM 0 HG1 THR A 26 -5.744 0.745 -2.746 1.00 0.26 H new ATOM 0 HG21 THR A 26 -6.288 1.626 -5.369 1.00 0.35 H new ATOM 0 HG22 THR A 26 -7.486 2.882 -4.981 1.00 0.35 H new ATOM 0 HG23 THR A 26 -6.000 2.741 -4.013 1.00 0.35 H new ATOM 445 N HIS A 27 -8.348 0.455 -0.600 1.00 0.19 N ATOM 446 CA HIS A 27 -9.029 -0.461 0.298 1.00 0.26 C ATOM 447 C HIS A 27 -9.776 0.331 1.358 1.00 0.32 C ATOM 448 O HIS A 27 -10.991 0.213 1.511 1.00 0.43 O ATOM 449 CB HIS A 27 -8.029 -1.396 0.983 1.00 0.26 C ATOM 450 CG HIS A 27 -7.138 -2.167 0.057 1.00 0.24 C ATOM 451 ND1 HIS A 27 -7.587 -3.015 -0.951 1.00 0.26 N ATOM 452 CD2 HIS A 27 -5.785 -2.239 0.034 1.00 0.21 C ATOM 453 CE1 HIS A 27 -6.504 -3.570 -1.532 1.00 0.25 C ATOM 454 NE2 HIS A 27 -5.419 -3.119 -0.961 1.00 0.22 N ATOM 0 H HIS A 27 -7.370 0.625 -0.367 1.00 0.19 H new ATOM 0 HA HIS A 27 -9.728 -1.061 -0.286 1.00 0.26 H new ATOM 0 HB2 HIS A 27 -7.405 -0.806 1.654 1.00 0.26 H new ATOM 0 HB3 HIS A 27 -8.582 -2.103 1.602 1.00 0.26 H new ATOM 0 HD1 HIS A 27 -8.560 -3.186 -1.205 1.00 0.26 H new ATOM 0 HD2 HIS A 27 -5.111 -1.700 0.683 1.00 0.21 H new ATOM 0 HE1 HIS A 27 -6.530 -4.280 -2.346 1.00 0.25 H new ATOM 462 N THR A 28 -9.028 1.153 2.076 1.00 0.39 N ATOM 463 CA THR A 28 -9.574 1.974 3.134 1.00 0.53 C ATOM 464 C THR A 28 -9.290 3.447 2.860 1.00 1.47 C ATOM 465 O THR A 28 -8.266 3.982 3.285 1.00 2.16 O ATOM 466 CB THR A 28 -8.976 1.582 4.498 1.00 1.31 C ATOM 467 OG1 THR A 28 -7.545 1.497 4.398 1.00 2.16 O ATOM 468 CG2 THR A 28 -9.535 0.251 4.979 1.00 1.79 C ATOM 0 H THR A 28 -8.024 1.267 1.938 1.00 0.39 H new ATOM 0 HA THR A 28 -10.651 1.811 3.163 1.00 0.53 H new ATOM 0 HB THR A 28 -9.248 2.351 5.221 1.00 1.31 H new ATOM 0 HG1 THR A 28 -7.198 2.310 3.975 1.00 2.16 H new ATOM 0 HG21 THR A 28 -9.095 -0.001 5.944 1.00 1.79 H new ATOM 0 HG22 THR A 28 -10.617 0.327 5.082 1.00 1.79 H new ATOM 0 HG23 THR A 28 -9.293 -0.528 4.256 1.00 1.79 H new ATOM 476 N GLY A 29 -10.186 4.093 2.130 1.00 2.08 N ATOM 477 CA GLY A 29 -10.013 5.499 1.823 1.00 3.18 C ATOM 478 C GLY A 29 -10.535 6.376 2.933 1.00 3.85 C ATOM 479 O GLY A 29 -10.111 7.521 3.092 1.00 4.55 O ATOM 0 H GLY A 29 -11.030 3.670 1.744 1.00 2.08 H new ATOM 0 HA2 GLY A 29 -8.956 5.709 1.659 1.00 3.18 H new ATOM 0 HA3 GLY A 29 -10.533 5.736 0.895 1.00 3.18 H new ATOM 483 N GLU A 30 -11.462 5.831 3.701 1.00 4.09 N ATOM 484 CA GLU A 30 -12.050 6.546 4.819 1.00 5.05 C ATOM 485 C GLU A 30 -11.139 6.467 6.040 1.00 5.25 C ATOM 486 O GLU A 30 -10.766 7.487 6.619 1.00 6.02 O ATOM 487 CB GLU A 30 -13.421 5.962 5.147 1.00 5.70 C ATOM 488 CG GLU A 30 -14.348 5.880 3.947 1.00 6.61 C ATOM 489 CD GLU A 30 -15.704 5.312 4.301 1.00 7.39 C ATOM 490 OE1 GLU A 30 -15.915 4.097 4.095 1.00 8.01 O ATOM 491 OE2 GLU A 30 -16.566 6.073 4.790 1.00 7.59 O1- ATOM 0 H GLU A 30 -11.826 4.887 3.569 1.00 4.09 H new ATOM 0 HA GLU A 30 -12.167 7.594 4.542 1.00 5.05 H new ATOM 0 HB2 GLU A 30 -13.291 4.964 5.565 1.00 5.70 H new ATOM 0 HB3 GLU A 30 -13.892 6.572 5.918 1.00 5.70 H new ATOM 0 HG2 GLU A 30 -14.474 6.875 3.521 1.00 6.61 H new ATOM 0 HG3 GLU A 30 -13.887 5.260 3.178 1.00 6.61 H new ATOM 498 N LYS A 31 -10.781 5.248 6.420 1.00 4.92 N ATOM 499 CA LYS A 31 -9.899 5.029 7.557 1.00 5.57 C ATOM 500 C LYS A 31 -8.778 4.060 7.185 1.00 5.77 C ATOM 501 O LYS A 31 -8.827 2.870 7.489 1.00 5.91 O ATOM 502 CB LYS A 31 -10.696 4.512 8.765 1.00 5.76 C ATOM 503 CG LYS A 31 -11.583 3.314 8.458 1.00 6.19 C ATOM 504 CD LYS A 31 -12.309 2.808 9.696 1.00 6.83 C ATOM 505 CE LYS A 31 -13.246 3.859 10.271 1.00 7.38 C ATOM 506 NZ LYS A 31 -14.074 3.317 11.377 1.00 8.09 N1+ ATOM 0 H LYS A 31 -11.089 4.394 5.956 1.00 4.92 H new ATOM 0 HA LYS A 31 -9.446 5.981 7.834 1.00 5.57 H new ATOM 0 HB2 LYS A 31 -9.999 4.240 9.557 1.00 5.76 H new ATOM 0 HB3 LYS A 31 -11.317 5.321 9.150 1.00 5.76 H new ATOM 0 HG2 LYS A 31 -12.313 3.590 7.697 1.00 6.19 H new ATOM 0 HG3 LYS A 31 -10.975 2.511 8.041 1.00 6.19 H new ATOM 0 HD2 LYS A 31 -12.878 1.913 9.443 1.00 6.83 H new ATOM 0 HD3 LYS A 31 -11.579 2.519 10.452 1.00 6.83 H new ATOM 0 HE2 LYS A 31 -12.663 4.705 10.635 1.00 7.38 H new ATOM 0 HE3 LYS A 31 -13.896 4.236 9.482 1.00 7.38 H new ATOM 0 HZ1 LYS A 31 -14.699 4.064 11.741 1.00 8.09 H new ATOM 0 HZ2 LYS A 31 -14.650 2.526 11.024 1.00 8.09 H new ATOM 0 HZ3 LYS A 31 -13.455 2.980 12.142 1.00 8.09 H new HETATM 520 N NH2 A 32 -7.766 4.578 6.515 1.00 6.20 N TER 523 NH2 A 32 HETATM 524 ZN ZN A 101 -3.539 -3.618 -1.416 1.00 0.21 ZN