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 Single : A 1 ARG N :NH3+ -166:sc=-0.00618 (180deg=-0.171) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -110:sc= 0.15 (180deg=-0.305) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00608 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0079 USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 24 LYS NZ :NH3+ 130:sc= -0.052 (180deg=-0.278) USER MOD Single : A 26 THR OG1 : rot -76:sc= 1.14 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.212 -0.480 4.334 1.00 1.54 N ATOM 2 CA ARG A 1 11.978 -1.109 4.849 1.00 1.34 C ATOM 3 C ARG A 1 11.103 -1.585 3.699 1.00 1.09 C ATOM 4 O ARG A 1 10.436 -0.786 3.047 1.00 1.12 O ATOM 5 CB ARG A 1 11.208 -0.119 5.730 1.00 1.63 C ATOM 6 CG ARG A 1 11.923 0.200 7.030 1.00 1.96 C ATOM 7 CD ARG A 1 11.197 1.263 7.839 1.00 2.20 C ATOM 8 NE ARG A 1 11.855 1.495 9.123 1.00 2.98 N ATOM 9 CZ ARG A 1 11.868 2.664 9.764 1.00 3.58 C ATOM 10 NH1 ARG A 1 11.253 3.723 9.248 1.00 3.70 N1+ ATOM 11 NH2 ARG A 1 12.497 2.774 10.926 1.00 4.45 N ATOM 0 H1 ARG A 1 13.898 -0.376 5.109 1.00 1.54 H new ATOM 0 H2 ARG A 1 13.620 -1.077 3.587 1.00 1.54 H new ATOM 0 H3 ARG A 1 12.987 0.457 3.943 1.00 1.54 H new ATOM 0 HA ARG A 1 12.254 -1.974 5.453 1.00 1.34 H new ATOM 0 HB2 ARG A 1 11.048 0.805 5.174 1.00 1.63 H new ATOM 0 HB3 ARG A 1 10.224 -0.531 5.955 1.00 1.63 H new ATOM 0 HG2 ARG A 1 12.013 -0.709 7.625 1.00 1.96 H new ATOM 0 HG3 ARG A 1 12.935 0.540 6.812 1.00 1.96 H new ATOM 0 HD2 ARG A 1 11.162 2.194 7.272 1.00 2.20 H new ATOM 0 HD3 ARG A 1 10.165 0.954 8.007 1.00 2.20 H new ATOM 0 HE ARG A 1 12.337 0.709 9.559 1.00 2.98 H new ATOM 0 HH11 ARG A 1 10.766 3.645 8.355 1.00 3.70 H new ATOM 0 HH12 ARG A 1 11.268 4.614 9.745 1.00 3.70 H new ATOM 0 HH21 ARG A 1 12.970 1.965 11.328 1.00 4.45 H new ATOM 0 HH22 ARG A 1 12.508 3.668 11.417 1.00 4.45 H new ATOM 27 N PRO A 2 11.128 -2.894 3.411 1.00 0.92 N ATOM 28 CA PRO A 2 10.278 -3.495 2.382 1.00 0.80 C ATOM 29 C PRO A 2 8.800 -3.394 2.754 1.00 0.68 C ATOM 30 O PRO A 2 8.313 -4.140 3.606 1.00 1.00 O ATOM 31 CB PRO A 2 10.720 -4.966 2.344 1.00 0.93 C ATOM 32 CG PRO A 2 12.037 -4.998 3.038 1.00 0.95 C ATOM 33 CD PRO A 2 11.991 -3.895 4.056 1.00 0.99 C ATOM 0 HA PRO A 2 10.382 -2.993 1.420 1.00 0.80 H new ATOM 0 HB2 PRO A 2 9.995 -5.608 2.845 1.00 0.93 H new ATOM 0 HB3 PRO A 2 10.807 -5.324 1.318 1.00 0.93 H new ATOM 0 HG2 PRO A 2 12.204 -5.964 3.515 1.00 0.95 H new ATOM 0 HG3 PRO A 2 12.854 -4.845 2.333 1.00 0.95 H new ATOM 0 HD2 PRO A 2 11.576 -4.236 5.004 1.00 0.99 H new ATOM 0 HD3 PRO A 2 12.984 -3.498 4.267 1.00 0.99 H new ATOM 41 N PHE A 3 8.097 -2.464 2.126 1.00 0.35 N ATOM 42 CA PHE A 3 6.688 -2.258 2.413 1.00 0.28 C ATOM 43 C PHE A 3 5.839 -3.205 1.584 1.00 0.33 C ATOM 44 O PHE A 3 6.205 -3.559 0.461 1.00 0.66 O ATOM 45 CB PHE A 3 6.288 -0.811 2.132 1.00 0.20 C ATOM 46 CG PHE A 3 6.945 0.180 3.043 1.00 0.17 C ATOM 47 CD1 PHE A 3 7.946 1.006 2.570 1.00 0.20 C ATOM 48 CD2 PHE A 3 6.563 0.284 4.370 1.00 0.23 C ATOM 49 CE1 PHE A 3 8.558 1.921 3.402 1.00 0.23 C ATOM 50 CE2 PHE A 3 7.171 1.199 5.208 1.00 0.28 C ATOM 51 CZ PHE A 3 8.155 2.014 4.738 1.00 0.27 C ATOM 0 H PHE A 3 8.480 -1.841 1.415 1.00 0.35 H new ATOM 0 HA PHE A 3 6.518 -2.465 3.470 1.00 0.28 H new ATOM 0 HB2 PHE A 3 6.541 -0.567 1.100 1.00 0.20 H new ATOM 0 HB3 PHE A 3 5.206 -0.717 2.226 1.00 0.20 H new ATOM 0 HD1 PHE A 3 8.253 0.935 1.537 1.00 0.20 H new ATOM 0 HD2 PHE A 3 5.782 -0.356 4.754 1.00 0.23 H new ATOM 0 HE1 PHE A 3 9.342 2.560 3.024 1.00 0.23 H new ATOM 0 HE2 PHE A 3 6.864 1.268 6.241 1.00 0.28 H new ATOM 0 HZ PHE A 3 8.624 2.731 5.396 1.00 0.27 H new HETATM 61 N NLE A 4 4.713 -3.622 2.138 1.00 0.15 N HETATM 62 CA NLE A 4 3.836 -4.552 1.458 1.00 0.16 C HETATM 63 C NLE A 4 2.393 -4.366 1.910 1.00 0.17 C HETATM 64 O NLE A 4 2.114 -4.225 3.103 1.00 0.23 O HETATM 65 CB NLE A 4 4.294 -5.984 1.731 1.00 0.23 C HETATM 66 CG NLE A 4 3.490 -7.042 0.997 1.00 0.30 C HETATM 67 CD NLE A 4 3.999 -8.436 1.313 1.00 0.42 C HETATM 68 CE NLE A 4 3.156 -9.471 0.604 1.00 0.52 C HETATM 0 HG3 NLE A 4 2.440 -6.963 1.277 1.00 0.30 H new HETATM 0 HG2 NLE A 4 3.547 -6.866 -0.077 1.00 0.30 H new HETATM 0 HE3 NLE A 4 2.121 -9.385 0.934 1.00 0.52 H new HETATM 0 HE2 NLE A 4 3.208 -9.307 -0.472 1.00 0.52 H new HETATM 0 HE1 NLE A 4 3.530 -10.468 0.838 1.00 0.52 H new HETATM 0 HD3 NLE A 4 5.040 -8.530 1.004 1.00 0.42 H new HETATM 0 HD2 NLE A 4 3.969 -8.607 2.389 1.00 0.42 H new HETATM 0 HB3 NLE A 4 5.343 -6.079 1.449 1.00 0.23 H new HETATM 0 HB2 NLE A 4 4.234 -6.175 2.802 1.00 0.23 H new HETATM 0 HA NLE A 4 3.883 -4.356 0.387 1.00 0.16 H new HETATM 0 H NLE A 4 4.330 -2.963 2.816 1.00 0.15 H new ATOM 80 N CYS A 5 1.488 -4.338 0.945 1.00 0.16 N ATOM 81 CA CYS A 5 0.069 -4.311 1.226 1.00 0.19 C ATOM 82 C CYS A 5 -0.380 -5.680 1.721 1.00 0.26 C ATOM 83 O CYS A 5 0.017 -6.709 1.173 1.00 0.38 O ATOM 84 CB CYS A 5 -0.710 -3.895 -0.025 1.00 0.25 C ATOM 85 SG CYS A 5 -2.494 -4.148 0.088 1.00 0.26 S ATOM 0 H CYS A 5 1.718 -4.333 -0.049 1.00 0.16 H new ATOM 0 HA CYS A 5 -0.133 -3.577 2.006 1.00 0.19 H new ATOM 0 HB2 CYS A 5 -0.517 -2.841 -0.225 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -0.329 -4.456 -0.878 1.00 0.25 H new ATOM 90 N THR A 6 -1.181 -5.692 2.772 1.00 0.37 N ATOM 91 CA THR A 6 -1.613 -6.936 3.378 1.00 0.52 C ATOM 92 C THR A 6 -3.128 -7.089 3.318 1.00 0.45 C ATOM 93 O THR A 6 -3.729 -7.775 4.146 1.00 0.57 O ATOM 94 CB THR A 6 -1.132 -7.022 4.838 1.00 0.76 C ATOM 95 OG1 THR A 6 -1.401 -5.784 5.519 1.00 1.70 O ATOM 96 CG2 THR A 6 0.356 -7.323 4.895 1.00 1.00 C ATOM 0 H THR A 6 -1.545 -4.853 3.223 1.00 0.37 H new ATOM 0 HA THR A 6 -1.167 -7.751 2.808 1.00 0.52 H new ATOM 0 HB THR A 6 -1.672 -7.831 5.330 1.00 0.76 H new ATOM 0 HG1 THR A 6 -1.094 -5.848 6.447 1.00 1.70 H new ATOM 0 HG21 THR A 6 0.676 -7.380 5.935 1.00 1.00 H new ATOM 0 HG22 THR A 6 0.554 -8.275 4.402 1.00 1.00 H new ATOM 0 HG23 THR A 6 0.907 -6.531 4.388 1.00 1.00 H new ATOM 104 N TRP A 7 -3.743 -6.445 2.339 1.00 0.34 N ATOM 105 CA TRP A 7 -5.179 -6.536 2.162 1.00 0.42 C ATOM 106 C TRP A 7 -5.517 -7.734 1.285 1.00 0.51 C ATOM 107 O TRP A 7 -4.988 -7.866 0.181 1.00 0.54 O ATOM 108 CB TRP A 7 -5.721 -5.254 1.531 1.00 0.47 C ATOM 109 CG TRP A 7 -7.219 -5.176 1.534 1.00 0.68 C ATOM 110 CD1 TRP A 7 -7.998 -4.540 2.456 1.00 0.82 C ATOM 111 CD2 TRP A 7 -8.120 -5.757 0.582 1.00 0.83 C ATOM 112 NE1 TRP A 7 -9.323 -4.682 2.133 1.00 1.02 N ATOM 113 CE2 TRP A 7 -9.425 -5.425 0.988 1.00 1.02 C ATOM 114 CE3 TRP A 7 -7.951 -6.522 -0.577 1.00 0.90 C ATOM 115 CZ2 TRP A 7 -10.552 -5.833 0.280 1.00 1.23 C ATOM 116 CZ3 TRP A 7 -9.069 -6.926 -1.276 1.00 1.12 C ATOM 117 CH2 TRP A 7 -10.354 -6.579 -0.848 1.00 1.26 C ATOM 0 H TRP A 7 -3.268 -5.854 1.656 1.00 0.34 H new ATOM 0 HA TRP A 7 -5.645 -6.665 3.139 1.00 0.42 H new ATOM 0 HB2 TRP A 7 -5.319 -4.395 2.068 1.00 0.47 H new ATOM 0 HB3 TRP A 7 -5.363 -5.184 0.504 1.00 0.47 H new ATOM 0 HD1 TRP A 7 -7.625 -4.003 3.315 1.00 0.82 H new ATOM 0 HE1 TRP A 7 -10.106 -4.296 2.661 1.00 1.02 H new ATOM 0 HE3 TRP A 7 -6.962 -6.791 -0.918 1.00 0.90 H new ATOM 0 HZ2 TRP A 7 -11.546 -5.570 0.610 1.00 1.23 H new ATOM 0 HZ3 TRP A 7 -8.950 -7.521 -2.170 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -11.208 -6.907 -1.421 1.00 1.26 H new HETATM 128 N DPR A 8 -6.402 -8.624 1.764 1.00 0.61 N HETATM 129 CA DPR A 8 -6.815 -9.818 1.018 1.00 0.73 C HETATM 130 CB DPR A 8 -7.623 -10.615 2.038 1.00 0.85 C HETATM 131 CG DPR A 8 -8.140 -9.591 2.987 1.00 0.81 C HETATM 132 CD DPR A 8 -7.078 -8.530 3.069 1.00 0.64 C HETATM 133 C DPR A 8 -5.616 -10.624 0.516 1.00 0.75 C HETATM 134 O DPR A 8 -4.742 -11.015 1.296 1.00 0.81 O HETATM 0 HG3 DPR A 8 -9.083 -9.173 2.635 1.00 0.81 H new HETATM 0 HG2 DPR A 8 -8.331 -10.028 3.967 1.00 0.81 H new HETATM 0 HD3 DPR A 8 -6.389 -8.714 3.893 1.00 0.64 H new HETATM 0 HD2 DPR A 8 -7.509 -7.541 3.228 1.00 0.64 H new HETATM 0 HB3 DPR A 8 -8.437 -11.160 1.561 1.00 0.85 H new HETATM 0 HB2 DPR A 8 -7.002 -11.351 2.548 1.00 0.85 H new HETATM 0 HA DPR A 8 -7.382 -9.569 0.121 1.00 0.73 H new ATOM 142 N GLY A 9 -5.582 -10.864 -0.787 1.00 0.77 N ATOM 143 CA GLY A 9 -4.444 -11.518 -1.397 1.00 0.83 C ATOM 144 C GLY A 9 -3.625 -10.543 -2.212 1.00 0.70 C ATOM 145 O GLY A 9 -2.765 -10.936 -2.996 1.00 0.78 O ATOM 0 H GLY A 9 -6.328 -10.615 -1.436 1.00 0.77 H new ATOM 0 HA2 GLY A 9 -3.819 -11.964 -0.623 1.00 0.83 H new ATOM 0 HA3 GLY A 9 -4.788 -12.331 -2.036 1.00 0.83 H new ATOM 149 N CYS A 10 -3.903 -9.262 -2.015 1.00 0.55 N ATOM 150 CA CYS A 10 -3.208 -8.199 -2.721 1.00 0.44 C ATOM 151 C CYS A 10 -1.797 -8.035 -2.160 1.00 0.48 C ATOM 152 O CYS A 10 -1.603 -7.405 -1.122 1.00 0.94 O ATOM 153 CB CYS A 10 -4.006 -6.899 -2.584 1.00 0.34 C ATOM 154 SG CYS A 10 -3.255 -5.456 -3.365 1.00 0.33 S ATOM 0 H CYS A 10 -4.615 -8.933 -1.363 1.00 0.55 H new ATOM 0 HA CYS A 10 -3.123 -8.451 -3.778 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -4.996 -7.051 -3.013 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -4.147 -6.687 -1.524 1.00 0.34 H new ATOM 159 N GLY A 11 -0.819 -8.621 -2.841 1.00 0.40 N ATOM 160 CA GLY A 11 0.548 -8.591 -2.360 1.00 0.34 C ATOM 161 C GLY A 11 1.388 -7.538 -3.049 1.00 0.30 C ATOM 162 O GLY A 11 2.517 -7.807 -3.467 1.00 0.43 O ATOM 0 H GLY A 11 -0.950 -9.118 -3.722 1.00 0.40 H new ATOM 0 HA2 GLY A 11 0.547 -8.403 -1.286 1.00 0.34 H new ATOM 0 HA3 GLY A 11 1.004 -9.570 -2.512 1.00 0.34 H new ATOM 166 N LYS A 12 0.837 -6.341 -3.172 1.00 0.25 N ATOM 167 CA LYS A 12 1.552 -5.231 -3.785 1.00 0.25 C ATOM 168 C LYS A 12 2.653 -4.736 -2.850 1.00 0.19 C ATOM 169 O LYS A 12 2.402 -4.450 -1.680 1.00 0.20 O ATOM 170 CB LYS A 12 0.583 -4.093 -4.116 1.00 0.32 C ATOM 171 CG LYS A 12 1.215 -2.969 -4.923 1.00 0.37 C ATOM 172 CD LYS A 12 1.605 -3.423 -6.319 1.00 0.63 C ATOM 173 CE LYS A 12 2.318 -2.320 -7.088 1.00 0.95 C ATOM 174 NZ LYS A 12 3.585 -1.902 -6.423 1.00 1.57 N1+ ATOM 0 H LYS A 12 -0.105 -6.112 -2.855 1.00 0.25 H new ATOM 0 HA LYS A 12 2.009 -5.577 -4.712 1.00 0.25 H new ATOM 0 HB2 LYS A 12 -0.262 -4.497 -4.673 1.00 0.32 H new ATOM 0 HB3 LYS A 12 0.186 -3.683 -3.187 1.00 0.32 H new ATOM 0 HG2 LYS A 12 0.516 -2.136 -4.994 1.00 0.37 H new ATOM 0 HG3 LYS A 12 2.098 -2.600 -4.401 1.00 0.37 H new ATOM 0 HD2 LYS A 12 2.253 -4.297 -6.250 1.00 0.63 H new ATOM 0 HD3 LYS A 12 0.713 -3.730 -6.865 1.00 0.63 H new ATOM 0 HE2 LYS A 12 2.536 -2.666 -8.098 1.00 0.95 H new ATOM 0 HE3 LYS A 12 1.657 -1.458 -7.182 1.00 0.95 H new ATOM 0 HZ1 LYS A 12 3.472 -0.946 -6.030 1.00 1.57 H new ATOM 0 HZ2 LYS A 12 3.810 -2.567 -5.656 1.00 1.57 H new ATOM 0 HZ3 LYS A 12 4.358 -1.901 -7.119 1.00 1.57 H new ATOM 188 N ARG A 13 3.867 -4.646 -3.368 1.00 0.19 N ATOM 189 CA ARG A 13 5.016 -4.231 -2.574 1.00 0.17 C ATOM 190 C ARG A 13 5.408 -2.795 -2.888 1.00 0.14 C ATOM 191 O ARG A 13 5.156 -2.302 -3.990 1.00 0.22 O ATOM 192 CB ARG A 13 6.192 -5.173 -2.824 1.00 0.25 C ATOM 193 CG ARG A 13 5.959 -6.573 -2.286 1.00 0.35 C ATOM 194 CD ARG A 13 7.035 -7.538 -2.756 1.00 0.46 C ATOM 195 NE ARG A 13 8.369 -7.135 -2.325 1.00 1.40 N ATOM 196 CZ ARG A 13 9.421 -7.949 -2.319 1.00 1.98 C ATOM 197 NH1 ARG A 13 9.286 -9.217 -2.694 1.00 1.93 N1+ ATOM 198 NH2 ARG A 13 10.608 -7.498 -1.938 1.00 3.11 N ATOM 0 H ARG A 13 4.085 -4.856 -4.342 1.00 0.19 H new ATOM 0 HA ARG A 13 4.741 -4.280 -1.520 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.383 -5.229 -3.896 1.00 0.25 H new ATOM 0 HB3 ARG A 13 7.087 -4.757 -2.362 1.00 0.25 H new ATOM 0 HG2 ARG A 13 5.943 -6.547 -1.196 1.00 0.35 H new ATOM 0 HG3 ARG A 13 4.982 -6.930 -2.610 1.00 0.35 H new ATOM 0 HD2 ARG A 13 6.818 -8.535 -2.373 1.00 0.46 H new ATOM 0 HD3 ARG A 13 7.011 -7.603 -3.844 1.00 0.46 H new ATOM 0 HE ARG A 13 8.503 -6.174 -2.010 1.00 1.40 H new ATOM 0 HH11 ARG A 13 8.374 -9.568 -2.987 1.00 1.93 H new ATOM 0 HH12 ARG A 13 10.094 -9.839 -2.689 1.00 1.93 H new ATOM 0 HH21 ARG A 13 10.715 -6.526 -1.649 1.00 3.11 H new ATOM 0 HH22 ARG A 13 11.414 -8.123 -1.934 1.00 3.11 H new ATOM 212 N PHE A 14 6.002 -2.123 -1.906 1.00 0.13 N ATOM 213 CA PHE A 14 6.372 -0.721 -2.037 1.00 0.15 C ATOM 214 C PHE A 14 7.731 -0.460 -1.407 1.00 0.18 C ATOM 215 O PHE A 14 8.168 -1.191 -0.510 1.00 0.32 O ATOM 216 CB PHE A 14 5.332 0.159 -1.349 1.00 0.20 C ATOM 217 CG PHE A 14 3.937 -0.134 -1.784 1.00 0.20 C ATOM 218 CD1 PHE A 14 3.148 -1.002 -1.062 1.00 0.25 C ATOM 219 CD2 PHE A 14 3.413 0.474 -2.909 1.00 0.23 C ATOM 220 CE1 PHE A 14 1.854 -1.261 -1.452 1.00 0.29 C ATOM 221 CE2 PHE A 14 2.120 0.220 -3.305 1.00 0.27 C ATOM 222 CZ PHE A 14 1.362 -0.704 -2.604 1.00 0.29 C ATOM 0 H PHE A 14 6.238 -2.534 -1.003 1.00 0.13 H new ATOM 0 HA PHE A 14 6.418 -0.482 -3.099 1.00 0.15 H new ATOM 0 HB2 PHE A 14 5.406 0.022 -0.270 1.00 0.20 H new ATOM 0 HB3 PHE A 14 5.558 1.205 -1.554 1.00 0.20 H new ATOM 0 HD1 PHE A 14 3.548 -1.484 -0.182 1.00 0.25 H new ATOM 0 HD2 PHE A 14 4.024 1.155 -3.483 1.00 0.23 H new ATOM 0 HE1 PHE A 14 1.227 -1.903 -0.851 1.00 0.29 H new ATOM 0 HE2 PHE A 14 1.699 0.737 -4.155 1.00 0.27 H new ATOM 0 HZ PHE A 14 0.384 -0.985 -2.965 1.00 0.29 H new ATOM 232 N THR A 15 8.389 0.586 -1.875 1.00 0.14 N ATOM 233 CA THR A 15 9.654 1.009 -1.310 1.00 0.17 C ATOM 234 C THR A 15 9.448 2.219 -0.405 1.00 0.17 C ATOM 235 O THR A 15 10.313 2.568 0.402 1.00 0.32 O ATOM 236 CB THR A 15 10.662 1.356 -2.424 1.00 0.27 C ATOM 237 OG1 THR A 15 10.029 2.185 -3.411 1.00 1.05 O ATOM 238 CG2 THR A 15 11.205 0.095 -3.089 1.00 1.06 C ATOM 0 H THR A 15 8.063 1.161 -2.652 1.00 0.14 H new ATOM 0 HA THR A 15 10.056 0.185 -0.721 1.00 0.17 H new ATOM 0 HB THR A 15 11.496 1.892 -1.971 1.00 0.27 H new ATOM 0 HG1 THR A 15 10.673 2.404 -4.116 1.00 1.05 H new ATOM 0 HG21 THR A 15 11.913 0.372 -3.870 1.00 1.06 H new ATOM 0 HG22 THR A 15 11.709 -0.521 -2.344 1.00 1.06 H new ATOM 0 HG23 THR A 15 10.382 -0.468 -3.529 1.00 1.06 H new ATOM 246 N ARG A 16 8.285 2.852 -0.540 1.00 0.16 N ATOM 247 CA ARG A 16 7.950 4.021 0.254 1.00 0.19 C ATOM 248 C ARG A 16 6.636 3.825 1.008 1.00 0.12 C ATOM 249 O ARG A 16 5.679 3.239 0.487 1.00 0.13 O ATOM 250 CB ARG A 16 7.839 5.251 -0.647 1.00 0.34 C ATOM 251 CG ARG A 16 9.168 5.742 -1.184 1.00 0.50 C ATOM 252 CD ARG A 16 9.001 7.060 -1.916 1.00 0.95 C ATOM 253 NE ARG A 16 8.390 8.080 -1.062 1.00 1.65 N ATOM 254 CZ ARG A 16 7.885 9.227 -1.515 1.00 2.28 C ATOM 255 NH1 ARG A 16 7.935 9.513 -2.810 1.00 2.39 N1+ ATOM 256 NH2 ARG A 16 7.324 10.084 -0.672 1.00 3.20 N ATOM 0 H ARG A 16 7.558 2.569 -1.197 1.00 0.16 H new ATOM 0 HA ARG A 16 8.747 4.167 0.983 1.00 0.19 H new ATOM 0 HB2 ARG A 16 7.184 5.016 -1.486 1.00 0.34 H new ATOM 0 HB3 ARG A 16 7.364 6.057 -0.088 1.00 0.34 H new ATOM 0 HG2 ARG A 16 9.874 5.864 -0.363 1.00 0.50 H new ATOM 0 HG3 ARG A 16 9.590 4.997 -1.859 1.00 0.50 H new ATOM 0 HD2 ARG A 16 9.974 7.410 -2.262 1.00 0.95 H new ATOM 0 HD3 ARG A 16 8.383 6.909 -2.801 1.00 0.95 H new ATOM 0 HE ARG A 16 8.348 7.902 -0.059 1.00 1.65 H new ATOM 0 HH11 ARG A 16 8.361 8.854 -3.462 1.00 2.39 H new ATOM 0 HH12 ARG A 16 7.548 10.392 -3.154 1.00 2.39 H new ATOM 0 HH21 ARG A 16 7.279 9.865 0.323 1.00 3.20 H new ATOM 0 HH22 ARG A 16 6.938 10.962 -1.019 1.00 3.20 H new ATOM 270 N SER A 17 6.593 4.343 2.234 1.00 0.13 N ATOM 271 CA SER A 17 5.418 4.227 3.082 1.00 0.14 C ATOM 272 C SER A 17 4.294 5.107 2.555 1.00 0.13 C ATOM 273 O SER A 17 3.118 4.794 2.725 1.00 0.18 O ATOM 274 CB SER A 17 5.775 4.610 4.519 1.00 0.23 C ATOM 275 OG SER A 17 6.442 5.862 4.562 1.00 1.25 O ATOM 0 H SER A 17 7.368 4.851 2.661 1.00 0.13 H new ATOM 0 HA SER A 17 5.073 3.193 3.071 1.00 0.14 H new ATOM 0 HB2 SER A 17 4.868 4.656 5.122 1.00 0.23 H new ATOM 0 HB3 SER A 17 6.411 3.840 4.957 1.00 0.23 H new ATOM 0 HG SER A 17 6.658 6.086 5.491 1.00 1.25 H new ATOM 281 N ASP A 18 4.671 6.206 1.901 1.00 0.15 N ATOM 282 CA ASP A 18 3.697 7.092 1.260 1.00 0.23 C ATOM 283 C ASP A 18 2.912 6.332 0.207 1.00 0.19 C ATOM 284 O ASP A 18 1.702 6.501 0.075 1.00 0.21 O ATOM 285 CB ASP A 18 4.382 8.291 0.595 1.00 0.38 C ATOM 286 CG ASP A 18 5.150 9.161 1.565 1.00 1.26 C ATOM 287 OD1 ASP A 18 6.372 8.958 1.711 1.00 1.91 O ATOM 288 OD2 ASP A 18 4.544 10.067 2.169 1.00 2.04 O1- ATOM 0 H ASP A 18 5.641 6.504 1.801 1.00 0.15 H new ATOM 0 HA ASP A 18 3.026 7.457 2.038 1.00 0.23 H new ATOM 0 HB2 ASP A 18 5.064 7.929 -0.175 1.00 0.38 H new ATOM 0 HB3 ASP A 18 3.628 8.898 0.093 1.00 0.38 H new ATOM 293 N GLU A 19 3.615 5.490 -0.538 1.00 0.18 N ATOM 294 CA GLU A 19 3.002 4.691 -1.582 1.00 0.20 C ATOM 295 C GLU A 19 2.132 3.595 -0.995 1.00 0.12 C ATOM 296 O GLU A 19 1.073 3.289 -1.537 1.00 0.14 O ATOM 297 CB GLU A 19 4.064 4.089 -2.493 1.00 0.29 C ATOM 298 CG GLU A 19 4.613 5.074 -3.509 1.00 0.49 C ATOM 299 CD GLU A 19 3.570 5.479 -4.530 1.00 1.62 C ATOM 300 OE1 GLU A 19 3.347 4.716 -5.494 1.00 2.45 O ATOM 301 OE2 GLU A 19 2.967 6.560 -4.378 1.00 2.12 O1- ATOM 0 H GLU A 19 4.619 5.344 -0.434 1.00 0.18 H new ATOM 0 HA GLU A 19 2.366 5.350 -2.173 1.00 0.20 H new ATOM 0 HB2 GLU A 19 4.885 3.712 -1.883 1.00 0.29 H new ATOM 0 HB3 GLU A 19 3.639 3.234 -3.019 1.00 0.29 H new ATOM 0 HG2 GLU A 19 4.978 5.962 -2.992 1.00 0.49 H new ATOM 0 HG3 GLU A 19 5.467 4.629 -4.020 1.00 0.49 H new ATOM 308 N LEU A 20 2.581 3.003 0.106 1.00 0.11 N ATOM 309 CA LEU A 20 1.784 1.996 0.796 1.00 0.12 C ATOM 310 C LEU A 20 0.481 2.602 1.310 1.00 0.11 C ATOM 311 O LEU A 20 -0.591 2.031 1.118 1.00 0.14 O ATOM 312 CB LEU A 20 2.573 1.365 1.948 1.00 0.15 C ATOM 313 CG LEU A 20 1.780 0.401 2.841 1.00 0.18 C ATOM 314 CD1 LEU A 20 1.158 -0.717 2.019 1.00 0.22 C ATOM 315 CD2 LEU A 20 2.672 -0.181 3.926 1.00 0.22 C ATOM 0 H LEU A 20 3.484 3.200 0.537 1.00 0.11 H new ATOM 0 HA LEU A 20 1.542 1.210 0.081 1.00 0.12 H new ATOM 0 HB2 LEU A 20 3.425 0.829 1.531 1.00 0.15 H new ATOM 0 HB3 LEU A 20 2.974 2.164 2.572 1.00 0.15 H new ATOM 0 HG LEU A 20 0.977 0.967 3.313 1.00 0.18 H new ATOM 0 HD11 LEU A 20 0.602 -1.386 2.676 1.00 0.22 H new ATOM 0 HD12 LEU A 20 0.481 -0.291 1.278 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.944 -1.277 1.513 1.00 0.22 H new ATOM 0 HD21 LEU A 20 2.091 -0.862 4.548 1.00 0.22 H new ATOM 0 HD22 LEU A 20 3.497 -0.725 3.466 1.00 0.22 H new ATOM 0 HD23 LEU A 20 3.068 0.626 4.543 1.00 0.22 H new ATOM 327 N GLN A 21 0.575 3.770 1.945 1.00 0.12 N ATOM 328 CA GLN A 21 -0.607 4.467 2.444 1.00 0.15 C ATOM 329 C GLN A 21 -1.530 4.834 1.287 1.00 0.13 C ATOM 330 O GLN A 21 -2.729 4.544 1.313 1.00 0.14 O ATOM 331 CB GLN A 21 -0.210 5.734 3.208 1.00 0.19 C ATOM 332 CG GLN A 21 0.564 5.472 4.490 1.00 0.24 C ATOM 333 CD GLN A 21 0.917 6.754 5.218 1.00 0.30 C ATOM 334 OE1 GLN A 21 0.183 7.741 5.153 1.00 1.10 O ATOM 335 NE2 GLN A 21 2.035 6.750 5.921 1.00 1.20 N ATOM 0 H GLN A 21 1.456 4.251 2.125 1.00 0.12 H new ATOM 0 HA GLN A 21 -1.132 3.798 3.126 1.00 0.15 H new ATOM 0 HB2 GLN A 21 0.393 6.364 2.555 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -1.112 6.297 3.450 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -0.029 4.835 5.146 1.00 0.24 H new ATOM 0 HG3 GLN A 21 1.478 4.926 4.256 1.00 0.24 H new ATOM 0 HE21 GLN A 21 2.616 5.912 5.950 1.00 1.20 H new ATOM 0 HE22 GLN A 21 2.317 7.585 6.435 1.00 1.20 H new ATOM 344 N ARG A 22 -0.945 5.462 0.272 1.00 0.13 N ATOM 345 CA ARG A 22 -1.662 5.846 -0.937 1.00 0.15 C ATOM 346 C ARG A 22 -2.425 4.656 -1.508 1.00 0.13 C ATOM 347 O ARG A 22 -3.647 4.695 -1.645 1.00 0.17 O ATOM 348 CB ARG A 22 -0.661 6.384 -1.966 1.00 0.24 C ATOM 349 CG ARG A 22 -1.251 6.689 -3.331 1.00 0.88 C ATOM 350 CD ARG A 22 -0.171 7.184 -4.283 1.00 1.15 C ATOM 351 NE ARG A 22 -0.665 7.352 -5.646 1.00 2.03 N ATOM 352 CZ ARG A 22 0.117 7.317 -6.723 1.00 2.63 C ATOM 353 NH1 ARG A 22 1.418 7.074 -6.600 1.00 2.75 N1+ ATOM 354 NH2 ARG A 22 -0.408 7.510 -7.924 1.00 3.55 N ATOM 0 H ARG A 22 0.042 5.719 0.266 1.00 0.13 H new ATOM 0 HA ARG A 22 -2.386 6.624 -0.694 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.208 7.293 -1.570 1.00 0.24 H new ATOM 0 HB3 ARG A 22 0.141 5.655 -2.087 1.00 0.24 H new ATOM 0 HG2 ARG A 22 -1.720 5.794 -3.739 1.00 0.88 H new ATOM 0 HG3 ARG A 22 -2.032 7.443 -3.235 1.00 0.88 H new ATOM 0 HD2 ARG A 22 0.220 8.135 -3.921 1.00 1.15 H new ATOM 0 HD3 ARG A 22 0.659 6.478 -4.285 1.00 1.15 H new ATOM 0 HE ARG A 22 -1.664 7.505 -5.781 1.00 2.03 H new ATOM 0 HH11 ARG A 22 1.822 6.913 -5.677 1.00 2.75 H new ATOM 0 HH12 ARG A 22 2.013 7.048 -7.428 1.00 2.75 H new ATOM 0 HH21 ARG A 22 -1.408 7.685 -8.021 1.00 3.55 H new ATOM 0 HH22 ARG A 22 0.188 7.484 -8.751 1.00 3.55 H new ATOM 368 N HIS A 23 -1.694 3.592 -1.804 1.00 0.11 N ATOM 369 CA HIS A 23 -2.278 2.386 -2.367 1.00 0.11 C ATOM 370 C HIS A 23 -3.367 1.832 -1.458 1.00 0.10 C ATOM 371 O HIS A 23 -4.447 1.482 -1.924 1.00 0.11 O ATOM 372 CB HIS A 23 -1.189 1.334 -2.596 1.00 0.15 C ATOM 373 CG HIS A 23 -1.718 -0.041 -2.871 1.00 0.14 C ATOM 374 ND1 HIS A 23 -1.796 -0.622 -4.134 1.00 0.16 N ATOM 375 CD2 HIS A 23 -2.226 -0.952 -2.002 1.00 0.14 C ATOM 376 CE1 HIS A 23 -2.355 -1.839 -3.985 1.00 0.17 C ATOM 377 NE2 HIS A 23 -2.618 -2.051 -2.719 1.00 0.16 N ATOM 0 H HIS A 23 -0.685 3.541 -1.661 1.00 0.11 H new ATOM 0 HA HIS A 23 -2.734 2.639 -3.324 1.00 0.11 H new ATOM 0 HB2 HIS A 23 -0.566 1.647 -3.434 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.545 1.295 -1.717 1.00 0.15 H new ATOM 0 HD1 HIS A 23 -1.487 -0.203 -5.011 1.00 0.16 H new ATOM 0 HD2 HIS A 23 -2.307 -0.831 -0.932 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -2.556 -2.534 -4.787 1.00 0.17 H new ATOM 385 N LYS A 24 -3.078 1.760 -0.164 1.00 0.12 N ATOM 386 CA LYS A 24 -4.002 1.176 0.801 1.00 0.17 C ATOM 387 C LYS A 24 -5.354 1.874 0.748 1.00 0.16 C ATOM 388 O LYS A 24 -6.394 1.250 0.965 1.00 0.20 O ATOM 389 CB LYS A 24 -3.419 1.265 2.216 1.00 0.25 C ATOM 390 CG LYS A 24 -4.219 0.510 3.268 1.00 0.80 C ATOM 391 CD LYS A 24 -4.049 -0.999 3.144 1.00 1.05 C ATOM 392 CE LYS A 24 -2.636 -1.441 3.508 1.00 1.87 C ATOM 393 NZ LYS A 24 -2.296 -1.128 4.924 1.00 2.20 N1+ ATOM 0 H LYS A 24 -2.207 2.101 0.243 1.00 0.12 H new ATOM 0 HA LYS A 24 -4.146 0.127 0.542 1.00 0.17 H new ATOM 0 HB2 LYS A 24 -2.400 0.877 2.202 1.00 0.25 H new ATOM 0 HB3 LYS A 24 -3.357 2.314 2.506 1.00 0.25 H new ATOM 0 HG2 LYS A 24 -3.903 0.829 4.261 1.00 0.80 H new ATOM 0 HG3 LYS A 24 -5.274 0.765 3.172 1.00 0.80 H new ATOM 0 HD2 LYS A 24 -4.766 -1.500 3.795 1.00 1.05 H new ATOM 0 HD3 LYS A 24 -4.275 -1.308 2.123 1.00 1.05 H new ATOM 0 HE2 LYS A 24 -2.538 -2.514 3.341 1.00 1.87 H new ATOM 0 HE3 LYS A 24 -1.922 -0.949 2.847 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 -1.909 -1.977 5.384 1.00 2.20 H new ATOM 0 HZ2 LYS A 24 -1.588 -0.366 4.951 1.00 2.20 H new ATOM 0 HZ3 LYS A 24 -3.153 -0.822 5.427 1.00 2.20 H new ATOM 407 N ARG A 25 -5.333 3.161 0.417 1.00 0.16 N ATOM 408 CA ARG A 25 -6.551 3.955 0.360 1.00 0.21 C ATOM 409 C ARG A 25 -7.496 3.479 -0.741 1.00 0.14 C ATOM 410 O ARG A 25 -8.673 3.832 -0.745 1.00 0.20 O ATOM 411 CB ARG A 25 -6.207 5.428 0.162 1.00 0.35 C ATOM 412 CG ARG A 25 -5.476 6.026 1.349 1.00 0.48 C ATOM 413 CD ARG A 25 -5.023 7.451 1.077 1.00 0.65 C ATOM 414 NE ARG A 25 -4.252 7.992 2.195 1.00 1.61 N ATOM 415 CZ ARG A 25 -3.280 8.891 2.064 1.00 2.01 C ATOM 416 NH1 ARG A 25 -2.982 9.378 0.867 1.00 1.63 N1+ ATOM 417 NH2 ARG A 25 -2.614 9.311 3.132 1.00 3.16 N ATOM 0 H ARG A 25 -4.483 3.675 0.184 1.00 0.16 H new ATOM 0 HA ARG A 25 -7.070 3.828 1.310 1.00 0.21 H new ATOM 0 HB2 ARG A 25 -5.590 5.536 -0.730 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -7.124 5.990 -0.015 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -6.129 6.013 2.222 1.00 0.48 H new ATOM 0 HG3 ARG A 25 -4.610 5.410 1.590 1.00 0.48 H new ATOM 0 HD2 ARG A 25 -4.417 7.474 0.171 1.00 0.65 H new ATOM 0 HD3 ARG A 25 -5.893 8.082 0.895 1.00 0.65 H new ATOM 0 HE ARG A 25 -4.473 7.660 3.134 1.00 1.61 H new ATOM 0 HH11 ARG A 25 -3.498 9.063 0.045 1.00 1.63 H new ATOM 0 HH12 ARG A 25 -2.237 10.067 0.768 1.00 1.63 H new ATOM 0 HH21 ARG A 25 -2.847 8.945 4.055 1.00 3.16 H new ATOM 0 HH22 ARG A 25 -1.869 10.000 3.030 1.00 3.16 H new ATOM 431 N THR A 26 -6.992 2.672 -1.670 1.00 0.12 N ATOM 432 CA THR A 26 -7.843 2.115 -2.712 1.00 0.19 C ATOM 433 C THR A 26 -8.754 1.045 -2.121 1.00 0.21 C ATOM 434 O THR A 26 -9.883 0.852 -2.573 1.00 0.30 O ATOM 435 CB THR A 26 -7.037 1.511 -3.884 1.00 0.28 C ATOM 436 OG1 THR A 26 -6.243 0.407 -3.431 1.00 0.26 O ATOM 437 CG2 THR A 26 -6.140 2.560 -4.527 1.00 0.35 C ATOM 0 H THR A 26 -6.012 2.393 -1.722 1.00 0.12 H new ATOM 0 HA THR A 26 -8.433 2.939 -3.112 1.00 0.19 H new ATOM 0 HB THR A 26 -7.748 1.157 -4.630 1.00 0.28 H new ATOM 0 HG1 THR A 26 -5.465 0.744 -2.939 1.00 0.26 H new ATOM 0 HG21 THR A 26 -5.584 2.109 -5.349 1.00 0.35 H new ATOM 0 HG22 THR A 26 -6.752 3.377 -4.908 1.00 0.35 H new ATOM 0 HG23 THR A 26 -5.441 2.946 -3.785 1.00 0.35 H new ATOM 445 N HIS A 27 -8.256 0.349 -1.102 1.00 0.19 N ATOM 446 CA HIS A 27 -9.057 -0.638 -0.396 1.00 0.26 C ATOM 447 C HIS A 27 -9.845 0.048 0.711 1.00 0.32 C ATOM 448 O HIS A 27 -11.066 -0.073 0.796 1.00 0.43 O ATOM 449 CB HIS A 27 -8.186 -1.726 0.242 1.00 0.26 C ATOM 450 CG HIS A 27 -7.213 -2.408 -0.670 1.00 0.24 C ATOM 451 ND1 HIS A 27 -7.562 -3.239 -1.732 1.00 0.26 N ATOM 452 CD2 HIS A 27 -5.860 -2.429 -0.609 1.00 0.21 C ATOM 453 CE1 HIS A 27 -6.424 -3.734 -2.258 1.00 0.25 C ATOM 454 NE2 HIS A 27 -5.397 -3.263 -1.601 1.00 0.22 N ATOM 0 H HIS A 27 -7.304 0.452 -0.750 1.00 0.19 H new ATOM 0 HA HIS A 27 -9.722 -1.102 -1.124 1.00 0.26 H new ATOM 0 HB2 HIS A 27 -7.630 -1.281 1.067 1.00 0.26 H new ATOM 0 HB3 HIS A 27 -8.842 -2.483 0.672 1.00 0.26 H new ATOM 0 HD1 HIS A 27 -8.509 -3.437 -2.054 1.00 0.26 H new ATOM 0 HD2 HIS A 27 -5.250 -1.885 0.097 1.00 0.21 H new ATOM 0 HE1 HIS A 27 -6.369 -4.415 -3.094 1.00 0.25 H new ATOM 462 N THR A 28 -9.126 0.777 1.551 1.00 0.39 N ATOM 463 CA THR A 28 -9.708 1.413 2.713 1.00 0.53 C ATOM 464 C THR A 28 -9.266 2.872 2.807 1.00 1.47 C ATOM 465 O THR A 28 -8.211 3.180 3.364 1.00 2.16 O ATOM 466 CB THR A 28 -9.299 0.667 3.997 1.00 1.31 C ATOM 467 OG1 THR A 28 -9.615 -0.726 3.871 1.00 2.16 O ATOM 468 CG2 THR A 28 -10.009 1.242 5.211 1.00 1.79 C ATOM 0 H THR A 28 -8.125 0.941 1.443 1.00 0.39 H new ATOM 0 HA THR A 28 -10.792 1.377 2.609 1.00 0.53 H new ATOM 0 HB THR A 28 -8.225 0.789 4.135 1.00 1.31 H new ATOM 0 HG1 THR A 28 -9.351 -1.197 4.689 1.00 2.16 H new ATOM 0 HG21 THR A 28 -9.702 0.697 6.104 1.00 1.79 H new ATOM 0 HG22 THR A 28 -9.748 2.295 5.321 1.00 1.79 H new ATOM 0 HG23 THR A 28 -11.087 1.147 5.081 1.00 1.79 H new ATOM 476 N GLY A 29 -10.063 3.763 2.241 1.00 2.08 N ATOM 477 CA GLY A 29 -9.762 5.178 2.316 1.00 3.18 C ATOM 478 C GLY A 29 -10.968 5.984 2.736 1.00 3.85 C ATOM 479 O GLY A 29 -10.887 6.836 3.625 1.00 4.55 O ATOM 0 H GLY A 29 -10.915 3.532 1.730 1.00 2.08 H new ATOM 0 HA2 GLY A 29 -8.951 5.340 3.026 1.00 3.18 H new ATOM 0 HA3 GLY A 29 -9.411 5.527 1.345 1.00 3.18 H new ATOM 483 N GLU A 30 -12.089 5.720 2.088 1.00 4.09 N ATOM 484 CA GLU A 30 -13.336 6.384 2.419 1.00 5.05 C ATOM 485 C GLU A 30 -14.096 5.573 3.462 1.00 5.25 C ATOM 486 O GLU A 30 -14.661 6.124 4.405 1.00 6.02 O ATOM 487 CB GLU A 30 -14.191 6.575 1.166 1.00 5.70 C ATOM 488 CG GLU A 30 -15.323 7.567 1.354 1.00 6.61 C ATOM 489 CD GLU A 30 -14.823 8.935 1.764 1.00 7.39 C ATOM 490 OE1 GLU A 30 -14.378 9.701 0.884 1.00 8.01 O ATOM 491 OE2 GLU A 30 -14.879 9.257 2.967 1.00 7.59 O1- ATOM 0 H GLU A 30 -12.160 5.046 1.325 1.00 4.09 H new ATOM 0 HA GLU A 30 -13.110 7.367 2.832 1.00 5.05 H new ATOM 0 HB2 GLU A 30 -13.554 6.913 0.349 1.00 5.70 H new ATOM 0 HB3 GLU A 30 -14.607 5.612 0.869 1.00 5.70 H new ATOM 0 HG2 GLU A 30 -15.887 7.652 0.425 1.00 6.61 H new ATOM 0 HG3 GLU A 30 -16.011 7.191 2.112 1.00 6.61 H new ATOM 498 N LYS A 31 -14.089 4.259 3.293 1.00 4.92 N ATOM 499 CA LYS A 31 -14.766 3.365 4.215 1.00 5.57 C ATOM 500 C LYS A 31 -13.826 2.247 4.649 1.00 5.77 C ATOM 501 O LYS A 31 -13.626 1.271 3.928 1.00 5.91 O ATOM 502 CB LYS A 31 -16.019 2.776 3.562 1.00 5.76 C ATOM 503 CG LYS A 31 -16.853 1.920 4.502 1.00 6.19 C ATOM 504 CD LYS A 31 -18.041 1.307 3.783 1.00 6.83 C ATOM 505 CE LYS A 31 -18.901 0.483 4.729 1.00 7.38 C ATOM 506 NZ LYS A 31 -20.035 -0.174 4.023 1.00 8.09 N1+ ATOM 0 H LYS A 31 -13.618 3.788 2.520 1.00 4.92 H new ATOM 0 HA LYS A 31 -15.066 3.934 5.095 1.00 5.57 H new ATOM 0 HB2 LYS A 31 -16.636 3.590 3.182 1.00 5.76 H new ATOM 0 HB3 LYS A 31 -15.722 2.174 2.704 1.00 5.76 H new ATOM 0 HG2 LYS A 31 -16.233 1.129 4.923 1.00 6.19 H new ATOM 0 HG3 LYS A 31 -17.204 2.528 5.336 1.00 6.19 H new ATOM 0 HD2 LYS A 31 -18.644 2.097 3.336 1.00 6.83 H new ATOM 0 HD3 LYS A 31 -17.688 0.676 2.968 1.00 6.83 H new ATOM 0 HE2 LYS A 31 -18.285 -0.276 5.210 1.00 7.38 H new ATOM 0 HE3 LYS A 31 -19.289 1.126 5.519 1.00 7.38 H new ATOM 0 HZ1 LYS A 31 -20.595 -0.725 4.704 1.00 8.09 H new ATOM 0 HZ2 LYS A 31 -20.638 0.551 3.585 1.00 8.09 H new ATOM 0 HZ3 LYS A 31 -19.665 -0.808 3.286 1.00 8.09 H new HETATM 520 N NH2 A 32 -13.239 2.394 5.824 1.00 6.20 N TER 523 NH2 A 32 HETATM 524 ZN ZN A 101 -3.474 -3.670 -1.936 1.00 0.21 ZN