USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, 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 4 NLE H : A 4 NLE N : A 3 PHE 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+ -164:sc= -0.0197 (180deg=-0.276) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0114 USER MOD Single : A 12 LYS NZ :NH3+ -163:sc= -0.0295 (180deg=-0.232) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -62:sc= 0.89 USER MOD Single : A 21 GLN : amide:sc= -0.14 K(o=-0.14,f=-2.6!) USER MOD Single : A 24 LYS NZ :NH3+ -161:sc= 0.159 (180deg=0.0647) USER MOD Single : A 26 THR OG1 : rot -80:sc= 1.3 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0502 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -14.630 -0.366 -3.567 1.00 1.49 N ATOM 2 CA ARG A 1 -13.320 -0.925 -3.966 1.00 1.23 C ATOM 3 C ARG A 1 -12.320 -0.818 -2.824 1.00 0.92 C ATOM 4 O ARG A 1 -11.990 0.286 -2.385 1.00 0.87 O ATOM 5 CB ARG A 1 -12.769 -0.176 -5.176 1.00 1.39 C ATOM 6 CG ARG A 1 -13.585 -0.351 -6.440 1.00 1.72 C ATOM 7 CD ARG A 1 -13.166 0.661 -7.489 1.00 2.08 C ATOM 8 NE ARG A 1 -13.292 2.031 -6.991 1.00 2.72 N ATOM 9 CZ ARG A 1 -12.363 2.974 -7.140 1.00 3.37 C ATOM 10 NH1 ARG A 1 -11.225 2.704 -7.770 1.00 3.46 N1+ ATOM 11 NH2 ARG A 1 -12.573 4.188 -6.649 1.00 4.31 N ATOM 0 H1 ARG A 1 -15.361 -0.683 -4.235 1.00 1.49 H new ATOM 0 H2 ARG A 1 -14.870 -0.694 -2.610 1.00 1.49 H new ATOM 0 H3 ARG A 1 -14.581 0.673 -3.575 1.00 1.49 H new ATOM 0 HA ARG A 1 -13.468 -1.975 -4.220 1.00 1.23 H new ATOM 0 HB2 ARG A 1 -12.713 0.886 -4.937 1.00 1.39 H new ATOM 0 HB3 ARG A 1 -11.750 -0.514 -5.365 1.00 1.39 H new ATOM 0 HG2 ARG A 1 -13.453 -1.361 -6.828 1.00 1.72 H new ATOM 0 HG3 ARG A 1 -14.645 -0.232 -6.215 1.00 1.72 H new ATOM 0 HD2 ARG A 1 -12.134 0.474 -7.785 1.00 2.08 H new ATOM 0 HD3 ARG A 1 -13.781 0.539 -8.381 1.00 2.08 H new ATOM 0 HE ARG A 1 -14.149 2.281 -6.497 1.00 2.72 H new ATOM 0 HH11 ARG A 1 -11.058 1.770 -8.143 1.00 3.46 H new ATOM 0 HH12 ARG A 1 -10.518 3.431 -7.880 1.00 3.46 H new ATOM 0 HH21 ARG A 1 -13.443 4.397 -6.159 1.00 4.31 H new ATOM 0 HH22 ARG A 1 -11.864 4.913 -6.761 1.00 4.31 H new ATOM 27 N PRO A 2 -11.839 -1.955 -2.308 1.00 0.80 N ATOM 28 CA PRO A 2 -10.781 -1.967 -1.309 1.00 0.58 C ATOM 29 C PRO A 2 -9.407 -1.831 -1.955 1.00 0.50 C ATOM 30 O PRO A 2 -9.038 -2.614 -2.833 1.00 0.76 O ATOM 31 CB PRO A 2 -10.943 -3.334 -0.653 1.00 0.73 C ATOM 32 CG PRO A 2 -11.494 -4.210 -1.728 1.00 1.00 C ATOM 33 CD PRO A 2 -12.300 -3.317 -2.641 1.00 1.00 C ATOM 0 HA PRO A 2 -10.852 -1.139 -0.604 1.00 0.58 H new ATOM 0 HB2 PRO A 2 -9.989 -3.712 -0.285 1.00 0.73 H new ATOM 0 HB3 PRO A 2 -11.617 -3.285 0.202 1.00 0.73 H new ATOM 0 HG2 PRO A 2 -10.691 -4.702 -2.277 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -12.119 -4.997 -1.305 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -12.121 -3.553 -3.690 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -13.370 -3.430 -2.467 1.00 1.00 H new ATOM 41 N PHE A 3 -8.657 -0.832 -1.530 1.00 0.23 N ATOM 42 CA PHE A 3 -7.336 -0.590 -2.076 1.00 0.22 C ATOM 43 C PHE A 3 -6.332 -1.491 -1.386 1.00 0.33 C ATOM 44 O PHE A 3 -5.717 -1.122 -0.390 1.00 0.73 O ATOM 45 CB PHE A 3 -6.963 0.886 -1.928 1.00 0.20 C ATOM 46 CG PHE A 3 -7.927 1.790 -2.638 1.00 0.20 C ATOM 47 CD1 PHE A 3 -7.896 1.900 -4.017 1.00 0.30 C ATOM 48 CD2 PHE A 3 -8.873 2.511 -1.932 1.00 0.21 C ATOM 49 CE1 PHE A 3 -8.795 2.712 -4.680 1.00 0.41 C ATOM 50 CE2 PHE A 3 -9.772 3.328 -2.586 1.00 0.33 C ATOM 51 CZ PHE A 3 -9.735 3.429 -3.964 1.00 0.43 C ATOM 0 H PHE A 3 -8.942 -0.173 -0.806 1.00 0.23 H new ATOM 0 HA PHE A 3 -7.331 -0.823 -3.141 1.00 0.22 H new ATOM 0 HB2 PHE A 3 -6.935 1.147 -0.870 1.00 0.20 H new ATOM 0 HB3 PHE A 3 -5.960 1.046 -2.323 1.00 0.20 H new ATOM 0 HD1 PHE A 3 -7.161 1.345 -4.581 1.00 0.30 H new ATOM 0 HD2 PHE A 3 -8.908 2.433 -0.855 1.00 0.21 H new ATOM 0 HE1 PHE A 3 -8.764 2.787 -5.757 1.00 0.41 H new ATOM 0 HE2 PHE A 3 -10.504 3.888 -2.022 1.00 0.33 H new ATOM 0 HZ PHE A 3 -10.438 4.066 -4.480 1.00 0.43 H new HETATM 61 N NLE A 4 -6.201 -2.691 -1.917 1.00 0.09 N HETATM 62 CA NLE A 4 -5.405 -3.732 -1.294 1.00 0.10 C HETATM 63 C NLE A 4 -4.022 -3.817 -1.917 1.00 0.11 C HETATM 64 O NLE A 4 -3.873 -3.817 -3.139 1.00 0.17 O HETATM 65 CB NLE A 4 -6.125 -5.077 -1.418 1.00 0.16 C HETATM 66 CG NLE A 4 -5.389 -6.241 -0.773 1.00 0.22 C HETATM 67 CD NLE A 4 -6.173 -7.532 -0.923 1.00 0.36 C HETATM 68 CE NLE A 4 -5.425 -8.674 -0.275 1.00 0.47 C HETATM 0 HG3 NLE A 4 -4.406 -6.353 -1.231 1.00 0.22 H new HETATM 0 HG2 NLE A 4 -5.226 -6.031 0.284 1.00 0.22 H new HETATM 0 HE3 NLE A 4 -4.452 -8.790 -0.753 1.00 0.47 H new HETATM 0 HE2 NLE A 4 -5.285 -8.462 0.785 1.00 0.47 H new HETATM 0 HE1 NLE A 4 -5.997 -9.595 -0.389 1.00 0.47 H new HETATM 0 HD3 NLE A 4 -7.156 -7.425 -0.464 1.00 0.36 H new HETATM 0 HD2 NLE A 4 -6.336 -7.747 -1.979 1.00 0.36 H new HETATM 0 HB3 NLE A 4 -7.113 -4.991 -0.965 1.00 0.16 H new HETATM 0 HB2 NLE A 4 -6.277 -5.299 -2.474 1.00 0.16 H new HETATM 0 HA NLE A 4 -5.281 -3.483 -0.240 1.00 0.10 H new ATOM 80 N CYS A 5 -3.019 -3.869 -1.063 1.00 0.10 N ATOM 81 CA CYS A 5 -1.650 -4.063 -1.489 1.00 0.12 C ATOM 82 C CYS A 5 -1.377 -5.543 -1.728 1.00 0.17 C ATOM 83 O CYS A 5 -1.136 -6.300 -0.785 1.00 0.19 O ATOM 84 CB CYS A 5 -0.693 -3.523 -0.432 1.00 0.12 C ATOM 85 SG CYS A 5 1.038 -3.906 -0.752 1.00 0.17 S ATOM 0 H CYS A 5 -3.132 -3.778 -0.053 1.00 0.10 H new ATOM 0 HA CYS A 5 -1.494 -3.521 -2.422 1.00 0.12 H new ATOM 0 HB2 CYS A 5 -0.810 -2.441 -0.369 1.00 0.12 H new ATOM 0 HB3 CYS A 5 -0.972 -3.931 0.539 1.00 0.12 H new ATOM 90 N THR A 6 -1.402 -5.950 -2.987 1.00 0.27 N ATOM 91 CA THR A 6 -1.191 -7.346 -3.341 1.00 0.35 C ATOM 92 C THR A 6 0.297 -7.684 -3.448 1.00 0.37 C ATOM 93 O THR A 6 0.705 -8.475 -4.298 1.00 0.47 O ATOM 94 CB THR A 6 -1.902 -7.695 -4.663 1.00 0.47 C ATOM 95 OG1 THR A 6 -1.593 -6.712 -5.664 1.00 0.91 O ATOM 96 CG2 THR A 6 -3.409 -7.767 -4.464 1.00 1.03 C ATOM 0 H THR A 6 -1.566 -5.333 -3.782 1.00 0.27 H new ATOM 0 HA THR A 6 -1.621 -7.946 -2.539 1.00 0.35 H new ATOM 0 HB THR A 6 -1.547 -8.671 -4.993 1.00 0.47 H new ATOM 0 HG1 THR A 6 -2.048 -6.943 -6.501 1.00 0.91 H new ATOM 0 HG21 THR A 6 -3.890 -8.015 -5.410 1.00 1.03 H new ATOM 0 HG22 THR A 6 -3.642 -8.535 -3.727 1.00 1.03 H new ATOM 0 HG23 THR A 6 -3.776 -6.803 -4.112 1.00 1.03 H new ATOM 104 N TRP A 7 1.107 -7.070 -2.594 1.00 0.31 N ATOM 105 CA TRP A 7 2.517 -7.398 -2.528 1.00 0.37 C ATOM 106 C TRP A 7 2.665 -8.783 -1.926 1.00 0.40 C ATOM 107 O TRP A 7 1.949 -9.127 -0.985 1.00 0.54 O ATOM 108 CB TRP A 7 3.272 -6.369 -1.690 1.00 0.39 C ATOM 109 CG TRP A 7 4.760 -6.544 -1.709 1.00 0.49 C ATOM 110 CD1 TRP A 7 5.504 -7.344 -0.891 1.00 0.60 C ATOM 111 CD2 TRP A 7 5.684 -5.896 -2.585 1.00 0.51 C ATOM 112 NE1 TRP A 7 6.836 -7.231 -1.207 1.00 0.66 N ATOM 113 CE2 TRP A 7 6.971 -6.347 -2.243 1.00 0.61 C ATOM 114 CE3 TRP A 7 5.547 -4.978 -3.624 1.00 0.51 C ATOM 115 CZ2 TRP A 7 8.115 -5.908 -2.905 1.00 0.68 C ATOM 116 CZ3 TRP A 7 6.681 -4.543 -4.282 1.00 0.61 C ATOM 117 CH2 TRP A 7 7.950 -5.008 -3.921 1.00 0.67 C ATOM 0 H TRP A 7 0.808 -6.345 -1.941 1.00 0.31 H new ATOM 0 HA TRP A 7 2.942 -7.384 -3.532 1.00 0.37 H new ATOM 0 HB2 TRP A 7 3.029 -5.370 -2.053 1.00 0.39 H new ATOM 0 HB3 TRP A 7 2.922 -6.427 -0.659 1.00 0.39 H new ATOM 0 HD1 TRP A 7 5.104 -7.974 -0.110 1.00 0.60 H new ATOM 0 HE1 TRP A 7 7.600 -7.725 -0.745 1.00 0.66 H new ATOM 0 HE3 TRP A 7 4.572 -4.613 -3.910 1.00 0.51 H new ATOM 0 HZ2 TRP A 7 9.095 -6.265 -2.626 1.00 0.68 H new ATOM 0 HZ3 TRP A 7 6.586 -3.832 -5.089 1.00 0.61 H new ATOM 0 HH2 TRP A 7 8.817 -4.649 -4.456 1.00 0.67 H new HETATM 128 N AIB A 8 3.579 -9.563 -2.479 1.00 0.61 N HETATM 129 CA AIB A 8 3.775 -10.958 -2.079 1.00 0.65 C HETATM 130 C AIB A 8 3.988 -11.048 -0.559 1.00 0.65 C HETATM 131 O AIB A 8 5.030 -10.641 -0.048 1.00 0.76 O HETATM 132 CB1 AIB A 8 4.992 -11.516 -2.789 1.00 0.73 C HETATM 133 CB2 AIB A 8 2.577 -11.788 -2.507 1.00 0.78 C HETATM 0 H AIB A 8 4.209 -9.253 -3.219 1.00 0.61 H new HETATM 0 HB11 AIB A 8 5.141 -12.555 -2.494 1.00 0.73 H new HETATM 0 HB12 AIB A 8 4.840 -11.464 -3.867 1.00 0.73 H new HETATM 0 HB13 AIB A 8 5.871 -10.932 -2.518 1.00 0.73 H new HETATM 0 HB21 AIB A 8 2.727 -12.825 -2.207 1.00 0.78 H new HETATM 0 HB22 AIB A 8 1.677 -11.400 -2.031 1.00 0.78 H new HETATM 0 HB23 AIB A 8 2.466 -11.736 -3.590 1.00 0.78 H new ATOM 141 N GLY A 9 2.991 -11.562 0.154 1.00 0.71 N ATOM 142 CA GLY A 9 3.128 -11.768 1.579 1.00 0.81 C ATOM 143 C GLY A 9 2.638 -10.591 2.397 1.00 0.65 C ATOM 144 O GLY A 9 2.813 -10.560 3.616 1.00 0.80 O ATOM 0 H GLY A 9 2.089 -11.839 -0.234 1.00 0.71 H new ATOM 0 HA2 GLY A 9 2.572 -12.660 1.867 1.00 0.81 H new ATOM 0 HA3 GLY A 9 4.176 -11.956 1.814 1.00 0.81 H new ATOM 148 N CYS A 10 2.028 -9.620 1.736 1.00 0.45 N ATOM 149 CA CYS A 10 1.528 -8.444 2.422 1.00 0.31 C ATOM 150 C CYS A 10 0.003 -8.490 2.534 1.00 0.19 C ATOM 151 O CYS A 10 -0.533 -8.870 3.579 1.00 0.27 O ATOM 152 CB CYS A 10 1.987 -7.186 1.689 1.00 0.28 C ATOM 153 SG CYS A 10 1.597 -5.652 2.547 1.00 0.24 S ATOM 0 H CYS A 10 1.869 -9.625 0.729 1.00 0.45 H new ATOM 0 HA CYS A 10 1.932 -8.425 3.434 1.00 0.31 H new ATOM 0 HB2 CYS A 10 3.065 -7.240 1.536 1.00 0.28 H new ATOM 0 HB3 CYS A 10 1.526 -7.165 0.702 1.00 0.28 H new ATOM 158 N GLY A 11 -0.693 -8.120 1.463 1.00 0.15 N ATOM 159 CA GLY A 11 -2.145 -8.156 1.472 1.00 0.16 C ATOM 160 C GLY A 11 -2.759 -7.149 2.429 1.00 0.15 C ATOM 161 O GLY A 11 -3.775 -7.428 3.060 1.00 0.28 O ATOM 0 H GLY A 11 -0.278 -7.796 0.589 1.00 0.15 H new ATOM 0 HA2 GLY A 11 -2.514 -7.963 0.465 1.00 0.16 H new ATOM 0 HA3 GLY A 11 -2.476 -9.158 1.746 1.00 0.16 H new ATOM 165 N LYS A 12 -2.144 -5.983 2.545 1.00 0.11 N ATOM 166 CA LYS A 12 -2.655 -4.943 3.430 1.00 0.15 C ATOM 167 C LYS A 12 -3.722 -4.117 2.710 1.00 0.12 C ATOM 168 O LYS A 12 -3.468 -3.570 1.638 1.00 0.17 O ATOM 169 CB LYS A 12 -1.505 -4.048 3.904 1.00 0.24 C ATOM 170 CG LYS A 12 -1.882 -3.095 5.024 1.00 0.75 C ATOM 171 CD LYS A 12 -2.304 -3.837 6.282 1.00 1.23 C ATOM 172 CE LYS A 12 -2.505 -2.885 7.449 1.00 1.80 C ATOM 173 NZ LYS A 12 -1.229 -2.247 7.876 1.00 2.23 N1+ ATOM 0 H LYS A 12 -1.294 -5.731 2.041 1.00 0.11 H new ATOM 0 HA LYS A 12 -3.113 -5.409 4.302 1.00 0.15 H new ATOM 0 HB2 LYS A 12 -0.682 -4.679 4.240 1.00 0.24 H new ATOM 0 HB3 LYS A 12 -1.137 -3.469 3.057 1.00 0.24 H new ATOM 0 HG2 LYS A 12 -1.034 -2.448 5.251 1.00 0.75 H new ATOM 0 HG3 LYS A 12 -2.696 -2.450 4.693 1.00 0.75 H new ATOM 0 HD2 LYS A 12 -3.229 -4.381 6.092 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -1.546 -4.577 6.541 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -3.220 -2.112 7.167 1.00 1.80 H new ATOM 0 HE3 LYS A 12 -2.938 -3.428 8.289 1.00 1.80 H new ATOM 0 HZ1 LYS A 12 -1.344 -1.843 8.827 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 -0.473 -2.961 7.893 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 -0.978 -1.492 7.207 1.00 2.23 H new ATOM 187 N ARG A 13 -4.911 -4.041 3.294 1.00 0.13 N ATOM 188 CA ARG A 13 -6.041 -3.367 2.656 1.00 0.13 C ATOM 189 C ARG A 13 -6.211 -1.942 3.171 1.00 0.12 C ATOM 190 O ARG A 13 -6.033 -1.675 4.361 1.00 0.16 O ATOM 191 CB ARG A 13 -7.333 -4.147 2.901 1.00 0.18 C ATOM 192 CG ARG A 13 -7.278 -5.586 2.424 1.00 0.84 C ATOM 193 CD ARG A 13 -8.603 -6.293 2.653 1.00 0.77 C ATOM 194 NE ARG A 13 -9.001 -6.268 4.061 1.00 1.57 N ATOM 195 CZ ARG A 13 -10.038 -6.942 4.557 1.00 2.12 C ATOM 196 NH1 ARG A 13 -10.781 -7.710 3.766 1.00 1.97 N1+ ATOM 197 NH2 ARG A 13 -10.331 -6.847 5.848 1.00 3.21 N ATOM 0 H ARG A 13 -5.121 -4.438 4.210 1.00 0.13 H new ATOM 0 HA ARG A 13 -5.831 -3.325 1.587 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -7.557 -4.136 3.968 1.00 0.18 H new ATOM 0 HB3 ARG A 13 -8.155 -3.638 2.398 1.00 0.18 H new ATOM 0 HG2 ARG A 13 -7.028 -5.611 1.363 1.00 0.84 H new ATOM 0 HG3 ARG A 13 -6.484 -6.116 2.951 1.00 0.84 H new ATOM 0 HD2 ARG A 13 -9.376 -5.818 2.049 1.00 0.77 H new ATOM 0 HD3 ARG A 13 -8.525 -7.327 2.316 1.00 0.77 H new ATOM 0 HE ARG A 13 -8.450 -5.699 4.703 1.00 1.57 H new ATOM 0 HH11 ARG A 13 -10.559 -7.786 2.773 1.00 1.97 H new ATOM 0 HH12 ARG A 13 -11.573 -8.223 4.152 1.00 1.97 H new ATOM 0 HH21 ARG A 13 -9.763 -6.259 6.458 1.00 3.21 H new ATOM 0 HH22 ARG A 13 -11.124 -7.362 6.230 1.00 3.21 H new ATOM 211 N PHE A 14 -6.553 -1.032 2.265 1.00 0.11 N ATOM 212 CA PHE A 14 -6.803 0.358 2.612 1.00 0.12 C ATOM 213 C PHE A 14 -8.091 0.845 1.955 1.00 0.14 C ATOM 214 O PHE A 14 -8.561 0.265 0.978 1.00 0.23 O ATOM 215 CB PHE A 14 -5.635 1.233 2.157 1.00 0.15 C ATOM 216 CG PHE A 14 -4.314 0.781 2.694 1.00 0.14 C ATOM 217 CD1 PHE A 14 -3.875 1.210 3.932 1.00 0.22 C ATOM 218 CD2 PHE A 14 -3.511 -0.068 1.956 1.00 0.13 C ATOM 219 CE1 PHE A 14 -2.656 0.801 4.424 1.00 0.25 C ATOM 220 CE2 PHE A 14 -2.291 -0.483 2.443 1.00 0.13 C ATOM 221 CZ PHE A 14 -1.876 -0.066 3.696 1.00 0.19 C ATOM 0 H PHE A 14 -6.664 -1.239 1.272 1.00 0.11 H new ATOM 0 HA PHE A 14 -6.906 0.430 3.695 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -5.595 1.236 1.068 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -5.815 2.261 2.472 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.494 1.872 4.519 1.00 0.22 H new ATOM 0 HD2 PHE A 14 -3.844 -0.410 0.987 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.312 1.161 5.382 1.00 0.25 H new ATOM 0 HE2 PHE A 14 -1.662 -1.130 1.850 1.00 0.13 H new ATOM 0 HZ PHE A 14 -0.940 -0.421 4.101 1.00 0.19 H new ATOM 231 N THR A 15 -8.663 1.903 2.503 1.00 0.13 N ATOM 232 CA THR A 15 -9.870 2.496 1.950 1.00 0.16 C ATOM 233 C THR A 15 -9.530 3.799 1.221 1.00 0.14 C ATOM 234 O THR A 15 -10.370 4.402 0.553 1.00 0.28 O ATOM 235 CB THR A 15 -10.896 2.759 3.072 1.00 0.25 C ATOM 236 OG1 THR A 15 -11.002 1.591 3.897 1.00 1.03 O ATOM 237 CG2 THR A 15 -12.268 3.100 2.510 1.00 1.16 C ATOM 0 H THR A 15 -8.309 2.372 3.336 1.00 0.13 H new ATOM 0 HA THR A 15 -10.309 1.801 1.234 1.00 0.16 H new ATOM 0 HB THR A 15 -10.548 3.611 3.656 1.00 0.25 H new ATOM 0 HG1 THR A 15 -11.652 1.754 4.613 1.00 1.03 H new ATOM 0 HG21 THR A 15 -12.963 3.278 3.330 1.00 1.16 H new ATOM 0 HG22 THR A 15 -12.196 3.996 1.894 1.00 1.16 H new ATOM 0 HG23 THR A 15 -12.629 2.270 1.903 1.00 1.16 H new ATOM 245 N ARG A 16 -8.276 4.219 1.348 1.00 0.12 N ATOM 246 CA ARG A 16 -7.795 5.427 0.694 1.00 0.14 C ATOM 247 C ARG A 16 -6.608 5.099 -0.211 1.00 0.12 C ATOM 248 O ARG A 16 -5.660 4.431 0.206 1.00 0.13 O ATOM 249 CB ARG A 16 -7.379 6.458 1.746 1.00 0.24 C ATOM 250 CG ARG A 16 -8.490 6.822 2.718 1.00 0.36 C ATOM 251 CD ARG A 16 -9.663 7.490 2.020 1.00 1.34 C ATOM 252 NE ARG A 16 -10.719 7.852 2.959 1.00 2.17 N ATOM 253 CZ ARG A 16 -11.535 8.891 2.800 1.00 3.16 C ATOM 254 NH1 ARG A 16 -11.424 9.674 1.733 1.00 3.58 N1+ ATOM 255 NH2 ARG A 16 -12.466 9.148 3.710 1.00 4.11 N ATOM 0 H ARG A 16 -7.570 3.735 1.903 1.00 0.12 H new ATOM 0 HA ARG A 16 -8.598 5.842 0.085 1.00 0.14 H new ATOM 0 HB2 ARG A 16 -6.530 6.068 2.308 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -7.039 7.362 1.241 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -8.836 5.922 3.226 1.00 0.36 H new ATOM 0 HG3 ARG A 16 -8.096 7.490 3.484 1.00 0.36 H new ATOM 0 HD2 ARG A 16 -9.316 8.384 1.501 1.00 1.34 H new ATOM 0 HD3 ARG A 16 -10.065 6.818 1.262 1.00 1.34 H new ATOM 0 HE ARG A 16 -10.839 7.272 3.790 1.00 2.17 H new ATOM 0 HH11 ARG A 16 -10.711 9.480 1.030 1.00 3.58 H new ATOM 0 HH12 ARG A 16 -12.052 10.469 1.616 1.00 3.58 H new ATOM 0 HH21 ARG A 16 -12.556 8.549 4.531 1.00 4.11 H new ATOM 0 HH22 ARG A 16 -13.092 9.944 3.589 1.00 4.11 H new ATOM 269 N SER A 17 -6.668 5.583 -1.449 1.00 0.15 N ATOM 270 CA SER A 17 -5.640 5.303 -2.446 1.00 0.18 C ATOM 271 C SER A 17 -4.303 5.922 -2.054 1.00 0.15 C ATOM 272 O SER A 17 -3.251 5.324 -2.264 1.00 0.17 O ATOM 273 CB SER A 17 -6.076 5.845 -3.806 1.00 0.27 C ATOM 274 OG SER A 17 -7.413 5.476 -4.090 1.00 0.75 O ATOM 0 H SER A 17 -7.426 6.176 -1.787 1.00 0.15 H new ATOM 0 HA SER A 17 -5.512 4.222 -2.503 1.00 0.18 H new ATOM 0 HB2 SER A 17 -5.984 6.931 -3.816 1.00 0.27 H new ATOM 0 HB3 SER A 17 -5.415 5.462 -4.584 1.00 0.27 H new ATOM 0 HG SER A 17 -7.479 4.499 -4.139 1.00 0.75 H new ATOM 280 N ASP A 18 -4.352 7.119 -1.482 1.00 0.14 N ATOM 281 CA ASP A 18 -3.138 7.803 -1.049 1.00 0.16 C ATOM 282 C ASP A 18 -2.523 7.089 0.141 1.00 0.11 C ATOM 283 O ASP A 18 -1.313 7.128 0.339 1.00 0.12 O ATOM 284 CB ASP A 18 -3.419 9.267 -0.705 1.00 0.25 C ATOM 285 CG ASP A 18 -4.523 9.440 0.317 1.00 1.21 C ATOM 286 OD1 ASP A 18 -5.709 9.470 -0.072 1.00 1.91 O ATOM 287 OD2 ASP A 18 -4.204 9.536 1.521 1.00 1.79 O1- ATOM 0 H ASP A 18 -5.215 7.635 -1.307 1.00 0.14 H new ATOM 0 HA ASP A 18 -2.429 7.782 -1.876 1.00 0.16 H new ATOM 0 HB2 ASP A 18 -2.506 9.726 -0.325 1.00 0.25 H new ATOM 0 HB3 ASP A 18 -3.689 9.802 -1.616 1.00 0.25 H new ATOM 292 N GLU A 19 -3.363 6.421 0.915 1.00 0.10 N ATOM 293 CA GLU A 19 -2.896 5.614 2.028 1.00 0.10 C ATOM 294 C GLU A 19 -2.155 4.392 1.492 1.00 0.08 C ATOM 295 O GLU A 19 -1.104 4.013 2.007 1.00 0.10 O ATOM 296 CB GLU A 19 -4.073 5.180 2.900 1.00 0.16 C ATOM 297 CG GLU A 19 -3.662 4.603 4.241 1.00 0.63 C ATOM 298 CD GLU A 19 -3.029 5.632 5.155 1.00 0.72 C ATOM 299 OE1 GLU A 19 -3.760 6.482 5.700 1.00 0.94 O ATOM 300 OE2 GLU A 19 -1.793 5.592 5.334 1.00 1.38 O1- ATOM 0 H GLU A 19 -4.375 6.423 0.791 1.00 0.10 H new ATOM 0 HA GLU A 19 -2.217 6.206 2.641 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.724 6.038 3.068 1.00 0.16 H new ATOM 0 HB3 GLU A 19 -4.659 4.437 2.359 1.00 0.16 H new ATOM 0 HG2 GLU A 19 -4.537 4.178 4.732 1.00 0.63 H new ATOM 0 HG3 GLU A 19 -2.959 3.786 4.079 1.00 0.63 H new ATOM 307 N LEU A 20 -2.713 3.788 0.444 1.00 0.07 N ATOM 308 CA LEU A 20 -2.071 2.668 -0.237 1.00 0.08 C ATOM 309 C LEU A 20 -0.743 3.100 -0.856 1.00 0.08 C ATOM 310 O LEU A 20 0.262 2.410 -0.720 1.00 0.09 O ATOM 311 CB LEU A 20 -3.002 2.100 -1.313 1.00 0.10 C ATOM 312 CG LEU A 20 -2.386 1.026 -2.217 1.00 0.10 C ATOM 313 CD1 LEU A 20 -1.947 -0.180 -1.404 1.00 0.13 C ATOM 314 CD2 LEU A 20 -3.374 0.604 -3.296 1.00 0.17 C ATOM 0 H LEU A 20 -3.613 4.058 0.047 1.00 0.07 H new ATOM 0 HA LEU A 20 -1.867 1.889 0.498 1.00 0.08 H new ATOM 0 HB2 LEU A 20 -3.880 1.679 -0.824 1.00 0.10 H new ATOM 0 HB3 LEU A 20 -3.350 2.922 -1.939 1.00 0.10 H new ATOM 0 HG LEU A 20 -1.506 1.454 -2.698 1.00 0.10 H new ATOM 0 HD11 LEU A 20 -1.513 -0.928 -2.068 1.00 0.13 H new ATOM 0 HD12 LEU A 20 -1.203 0.128 -0.669 1.00 0.13 H new ATOM 0 HD13 LEU A 20 -2.809 -0.606 -0.891 1.00 0.13 H new ATOM 0 HD21 LEU A 20 -2.919 -0.159 -3.928 1.00 0.17 H new ATOM 0 HD22 LEU A 20 -4.272 0.200 -2.829 1.00 0.17 H new ATOM 0 HD23 LEU A 20 -3.639 1.468 -3.905 1.00 0.17 H new ATOM 326 N GLN A 21 -0.746 4.246 -1.531 1.00 0.10 N ATOM 327 CA GLN A 21 0.473 4.792 -2.129 1.00 0.12 C ATOM 328 C GLN A 21 1.524 5.059 -1.054 1.00 0.09 C ATOM 329 O GLN A 21 2.699 4.704 -1.207 1.00 0.11 O ATOM 330 CB GLN A 21 0.159 6.082 -2.890 1.00 0.19 C ATOM 331 CG GLN A 21 -0.687 5.866 -4.134 1.00 1.06 C ATOM 332 CD GLN A 21 -1.163 7.165 -4.750 1.00 1.66 C ATOM 333 OE1 GLN A 21 -1.390 8.156 -4.054 1.00 2.34 O ATOM 334 NE2 GLN A 21 -1.320 7.170 -6.062 1.00 2.22 N ATOM 0 H GLN A 21 -1.579 4.816 -1.679 1.00 0.10 H new ATOM 0 HA GLN A 21 0.871 4.058 -2.830 1.00 0.12 H new ATOM 0 HB2 GLN A 21 -0.360 6.770 -2.223 1.00 0.19 H new ATOM 0 HB3 GLN A 21 1.095 6.562 -3.176 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -0.107 5.310 -4.871 1.00 1.06 H new ATOM 0 HG3 GLN A 21 -1.551 5.252 -3.879 1.00 1.06 H new ATOM 0 HE21 GLN A 21 -1.121 6.328 -6.603 1.00 2.22 H new ATOM 0 HE22 GLN A 21 -1.640 8.016 -6.534 1.00 2.22 H new ATOM 343 N ARG A 22 1.080 5.683 0.031 1.00 0.11 N ATOM 344 CA ARG A 22 1.912 5.920 1.205 1.00 0.15 C ATOM 345 C ARG A 22 2.518 4.611 1.692 1.00 0.11 C ATOM 346 O ARG A 22 3.714 4.522 1.970 1.00 0.15 O ATOM 347 CB ARG A 22 1.051 6.541 2.307 1.00 0.25 C ATOM 348 CG ARG A 22 1.778 6.841 3.607 1.00 0.37 C ATOM 349 CD ARG A 22 0.804 7.363 4.654 1.00 0.51 C ATOM 350 NE ARG A 22 1.442 7.617 5.942 1.00 1.09 N ATOM 351 CZ ARG A 22 0.817 7.515 7.115 1.00 1.51 C ATOM 352 NH1 ARG A 22 -0.439 7.085 7.174 1.00 1.42 N1+ ATOM 353 NH2 ARG A 22 1.461 7.821 8.233 1.00 2.47 N ATOM 0 H ARG A 22 0.129 6.040 0.122 1.00 0.11 H new ATOM 0 HA ARG A 22 2.723 6.600 0.946 1.00 0.15 H new ATOM 0 HB2 ARG A 22 0.619 7.468 1.929 1.00 0.25 H new ATOM 0 HB3 ARG A 22 0.222 5.867 2.521 1.00 0.25 H new ATOM 0 HG2 ARG A 22 2.266 5.938 3.974 1.00 0.37 H new ATOM 0 HG3 ARG A 22 2.561 7.578 3.431 1.00 0.37 H new ATOM 0 HD2 ARG A 22 0.347 8.284 4.292 1.00 0.51 H new ATOM 0 HD3 ARG A 22 -0.000 6.640 4.788 1.00 0.51 H new ATOM 0 HE ARG A 22 2.425 7.889 5.945 1.00 1.09 H new ATOM 0 HH11 ARG A 22 -0.932 6.830 6.318 1.00 1.42 H new ATOM 0 HH12 ARG A 22 -0.910 7.010 8.075 1.00 1.42 H new ATOM 0 HH21 ARG A 22 2.431 8.133 8.194 1.00 2.47 H new ATOM 0 HH22 ARG A 22 0.986 7.744 9.132 1.00 2.47 H new ATOM 367 N HIS A 23 1.677 3.595 1.771 1.00 0.10 N ATOM 368 CA HIS A 23 2.090 2.278 2.216 1.00 0.10 C ATOM 369 C HIS A 23 3.113 1.665 1.260 1.00 0.11 C ATOM 370 O HIS A 23 4.119 1.110 1.696 1.00 0.17 O ATOM 371 CB HIS A 23 0.861 1.375 2.344 1.00 0.12 C ATOM 372 CG HIS A 23 1.195 -0.066 2.508 1.00 0.12 C ATOM 373 ND1 HIS A 23 1.401 -0.698 3.729 1.00 0.17 N ATOM 374 CD2 HIS A 23 1.400 -1.003 1.557 1.00 0.12 C ATOM 375 CE1 HIS A 23 1.732 -1.975 3.474 1.00 0.19 C ATOM 376 NE2 HIS A 23 1.739 -2.172 2.181 1.00 0.15 N ATOM 0 H HIS A 23 0.689 3.661 1.528 1.00 0.10 H new ATOM 0 HA HIS A 23 2.570 2.373 3.190 1.00 0.10 H new ATOM 0 HB2 HIS A 23 0.268 1.701 3.198 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.237 1.496 1.458 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.316 -0.270 4.651 1.00 0.17 H new ATOM 0 HD2 HIS A 23 1.312 -0.855 0.491 1.00 0.12 H new ATOM 0 HE1 HIS A 23 1.957 -2.722 4.220 1.00 0.19 H new ATOM 384 N LYS A 24 2.848 1.771 -0.037 1.00 0.10 N ATOM 385 CA LYS A 24 3.720 1.195 -1.064 1.00 0.14 C ATOM 386 C LYS A 24 5.159 1.679 -0.912 1.00 0.15 C ATOM 387 O LYS A 24 6.103 0.971 -1.281 1.00 0.17 O ATOM 388 CB LYS A 24 3.210 1.547 -2.465 1.00 0.22 C ATOM 389 CG LYS A 24 1.939 0.819 -2.879 1.00 0.28 C ATOM 390 CD LYS A 24 2.202 -0.647 -3.184 1.00 1.08 C ATOM 391 CE LYS A 24 0.962 -1.329 -3.742 1.00 1.23 C ATOM 392 NZ LYS A 24 1.229 -2.739 -4.131 1.00 1.43 N1+ ATOM 0 H LYS A 24 2.030 2.254 -0.408 1.00 0.10 H new ATOM 0 HA LYS A 24 3.703 0.113 -0.933 1.00 0.14 H new ATOM 0 HB2 LYS A 24 3.030 2.621 -2.512 1.00 0.22 H new ATOM 0 HB3 LYS A 24 3.993 1.323 -3.189 1.00 0.22 H new ATOM 0 HG2 LYS A 24 1.199 0.897 -2.082 1.00 0.28 H new ATOM 0 HG3 LYS A 24 1.513 1.302 -3.758 1.00 0.28 H new ATOM 0 HD2 LYS A 24 3.019 -0.730 -3.901 1.00 1.08 H new ATOM 0 HD3 LYS A 24 2.522 -1.157 -2.276 1.00 1.08 H new ATOM 0 HE2 LYS A 24 0.167 -1.303 -2.996 1.00 1.23 H new ATOM 0 HE3 LYS A 24 0.603 -0.775 -4.610 1.00 1.23 H new ATOM 0 HZ1 LYS A 24 0.489 -3.065 -4.784 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 2.156 -2.800 -4.599 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 1.230 -3.339 -3.282 1.00 1.43 H new ATOM 406 N ARG A 25 5.322 2.872 -0.341 1.00 0.17 N ATOM 407 CA ARG A 25 6.645 3.461 -0.146 1.00 0.22 C ATOM 408 C ARG A 25 7.520 2.595 0.763 1.00 0.25 C ATOM 409 O ARG A 25 8.738 2.764 0.796 1.00 0.39 O ATOM 410 CB ARG A 25 6.524 4.867 0.445 1.00 0.33 C ATOM 411 CG ARG A 25 5.739 5.834 -0.426 1.00 0.46 C ATOM 412 CD ARG A 25 5.633 7.208 0.218 1.00 0.63 C ATOM 413 NE ARG A 25 6.925 7.889 0.294 1.00 1.40 N ATOM 414 CZ ARG A 25 7.166 8.960 1.050 1.00 2.00 C ATOM 415 NH1 ARG A 25 6.211 9.471 1.817 1.00 1.85 N1+ ATOM 416 NH2 ARG A 25 8.368 9.517 1.033 1.00 2.90 N ATOM 0 H ARG A 25 4.552 3.450 -0.005 1.00 0.17 H new ATOM 0 HA ARG A 25 7.122 3.519 -1.124 1.00 0.22 H new ATOM 0 HB2 ARG A 25 6.044 4.800 1.421 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.524 5.269 0.608 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.223 5.924 -1.399 1.00 0.46 H new ATOM 0 HG3 ARG A 25 4.740 5.436 -0.603 1.00 0.46 H new ATOM 0 HD2 ARG A 25 4.935 7.821 -0.353 1.00 0.63 H new ATOM 0 HD3 ARG A 25 5.220 7.105 1.221 1.00 0.63 H new ATOM 0 HE ARG A 25 7.692 7.520 -0.268 1.00 1.40 H new ATOM 0 HH11 ARG A 25 5.285 9.044 1.831 1.00 1.85 H new ATOM 0 HH12 ARG A 25 6.403 10.291 2.393 1.00 1.85 H new ATOM 0 HH21 ARG A 25 9.103 9.126 0.444 1.00 2.90 H new ATOM 0 HH22 ARG A 25 8.558 10.337 1.609 1.00 2.90 H new ATOM 430 N THR A 26 6.907 1.676 1.499 1.00 0.25 N ATOM 431 CA THR A 26 7.657 0.797 2.387 1.00 0.32 C ATOM 432 C THR A 26 8.324 -0.338 1.611 1.00 0.33 C ATOM 433 O THR A 26 9.404 -0.805 1.981 1.00 0.47 O ATOM 434 CB THR A 26 6.764 0.193 3.492 1.00 0.41 C ATOM 435 OG1 THR A 26 5.697 -0.568 2.912 1.00 0.83 O ATOM 436 CG2 THR A 26 6.187 1.281 4.385 1.00 0.59 C ATOM 0 H THR A 26 5.899 1.521 1.499 1.00 0.25 H new ATOM 0 HA THR A 26 8.423 1.416 2.855 1.00 0.32 H new ATOM 0 HB THR A 26 7.386 -0.463 4.100 1.00 0.41 H new ATOM 0 HG1 THR A 26 4.987 0.038 2.614 1.00 0.83 H new ATOM 0 HG21 THR A 26 5.562 0.827 5.154 1.00 0.59 H new ATOM 0 HG22 THR A 26 7.000 1.833 4.857 1.00 0.59 H new ATOM 0 HG23 THR A 26 5.585 1.963 3.785 1.00 0.59 H new ATOM 444 N HIS A 27 7.681 -0.778 0.532 1.00 0.28 N ATOM 445 CA HIS A 27 8.207 -1.884 -0.261 1.00 0.30 C ATOM 446 C HIS A 27 9.182 -1.376 -1.310 1.00 0.34 C ATOM 447 O HIS A 27 10.304 -1.873 -1.428 1.00 0.38 O ATOM 448 CB HIS A 27 7.094 -2.648 -0.986 1.00 0.30 C ATOM 449 CG HIS A 27 6.040 -3.254 -0.117 1.00 0.27 C ATOM 450 ND1 HIS A 27 6.240 -4.334 0.741 1.00 0.36 N ATOM 451 CD2 HIS A 27 4.723 -2.961 -0.052 1.00 0.21 C ATOM 452 CE1 HIS A 27 5.043 -4.659 1.275 1.00 0.34 C ATOM 453 NE2 HIS A 27 4.128 -3.848 0.814 1.00 0.24 N ATOM 0 H HIS A 27 6.802 -0.389 0.190 1.00 0.28 H new ATOM 0 HA HIS A 27 8.709 -2.553 0.438 1.00 0.30 H new ATOM 0 HB2 HIS A 27 6.611 -1.968 -1.687 1.00 0.30 H new ATOM 0 HB3 HIS A 27 7.551 -3.442 -1.576 1.00 0.30 H new ATOM 0 HD1 HIS A 27 7.130 -4.795 0.931 1.00 0.36 H new ATOM 0 HD2 HIS A 27 4.224 -2.167 -0.588 1.00 0.21 H new ATOM 0 HE1 HIS A 27 4.869 -5.464 1.974 1.00 0.34 H new ATOM 461 N THR A 28 8.749 -0.382 -2.073 1.00 0.39 N ATOM 462 CA THR A 28 9.500 0.066 -3.229 1.00 0.51 C ATOM 463 C THR A 28 9.162 1.520 -3.556 1.00 1.07 C ATOM 464 O THR A 28 8.365 2.151 -2.857 1.00 1.59 O ATOM 465 CB THR A 28 9.212 -0.850 -4.444 1.00 1.07 C ATOM 466 OG1 THR A 28 10.005 -0.468 -5.575 1.00 1.78 O ATOM 467 CG2 THR A 28 7.738 -0.811 -4.818 1.00 0.82 C ATOM 0 H THR A 28 7.881 0.127 -1.909 1.00 0.39 H new ATOM 0 HA THR A 28 10.564 0.007 -2.998 1.00 0.51 H new ATOM 0 HB THR A 28 9.476 -1.867 -4.156 1.00 1.07 H new ATOM 0 HG1 THR A 28 9.807 -1.062 -6.329 1.00 1.78 H new ATOM 0 HG21 THR A 28 7.562 -1.463 -5.674 1.00 0.82 H new ATOM 0 HG22 THR A 28 7.139 -1.152 -3.973 1.00 0.82 H new ATOM 0 HG23 THR A 28 7.455 0.210 -5.075 1.00 0.82 H new ATOM 475 N GLY A 29 9.773 2.049 -4.606 1.00 1.75 N ATOM 476 CA GLY A 29 9.576 3.437 -4.967 1.00 2.45 C ATOM 477 C GLY A 29 10.708 4.296 -4.457 1.00 3.23 C ATOM 478 O GLY A 29 11.187 5.194 -5.150 1.00 3.94 O ATOM 0 H GLY A 29 10.407 1.536 -5.219 1.00 1.75 H new ATOM 0 HA2 GLY A 29 9.506 3.528 -6.051 1.00 2.45 H new ATOM 0 HA3 GLY A 29 8.631 3.793 -4.556 1.00 2.45 H new ATOM 482 N GLU A 30 11.143 4.000 -3.245 1.00 3.65 N ATOM 483 CA GLU A 30 12.260 4.687 -2.627 1.00 4.77 C ATOM 484 C GLU A 30 12.807 3.831 -1.496 1.00 5.13 C ATOM 485 O GLU A 30 12.122 2.933 -1.005 1.00 5.68 O ATOM 486 CB GLU A 30 11.828 6.058 -2.103 1.00 5.63 C ATOM 487 CG GLU A 30 10.774 6.008 -1.012 1.00 6.09 C ATOM 488 CD GLU A 30 10.420 7.385 -0.511 1.00 6.97 C ATOM 489 OE1 GLU A 30 11.124 7.899 0.381 1.00 7.32 O ATOM 490 OE2 GLU A 30 9.443 7.973 -1.018 1.00 7.52 O1- ATOM 0 H GLU A 30 10.729 3.274 -2.661 1.00 3.65 H new ATOM 0 HA GLU A 30 13.041 4.846 -3.371 1.00 4.77 H new ATOM 0 HB2 GLU A 30 12.705 6.580 -1.721 1.00 5.63 H new ATOM 0 HB3 GLU A 30 11.444 6.647 -2.936 1.00 5.63 H new ATOM 0 HG2 GLU A 30 9.878 5.519 -1.395 1.00 6.09 H new ATOM 0 HG3 GLU A 30 11.138 5.402 -0.182 1.00 6.09 H new ATOM 497 N LYS A 31 14.035 4.104 -1.088 1.00 5.24 N ATOM 498 CA LYS A 31 14.701 3.291 -0.084 1.00 5.99 C ATOM 499 C LYS A 31 15.261 4.169 1.025 1.00 6.17 C ATOM 500 O LYS A 31 14.655 4.321 2.085 1.00 6.59 O ATOM 501 CB LYS A 31 15.823 2.473 -0.731 1.00 6.33 C ATOM 502 CG LYS A 31 15.337 1.519 -1.811 1.00 6.99 C ATOM 503 CD LYS A 31 16.489 0.953 -2.626 1.00 7.69 C ATOM 504 CE LYS A 31 17.195 2.038 -3.427 1.00 8.59 C ATOM 505 NZ LYS A 31 18.221 1.475 -4.344 1.00 8.93 N1+ ATOM 0 H LYS A 31 14.592 4.884 -1.437 1.00 5.24 H new ATOM 0 HA LYS A 31 13.972 2.607 0.352 1.00 5.99 H new ATOM 0 HB2 LYS A 31 16.555 3.155 -1.163 1.00 6.33 H new ATOM 0 HB3 LYS A 31 16.337 1.902 0.042 1.00 6.33 H new ATOM 0 HG2 LYS A 31 14.782 0.702 -1.351 1.00 6.99 H new ATOM 0 HG3 LYS A 31 14.646 2.041 -2.473 1.00 6.99 H new ATOM 0 HD2 LYS A 31 17.203 0.469 -1.960 1.00 7.69 H new ATOM 0 HD3 LYS A 31 16.114 0.186 -3.303 1.00 7.69 H new ATOM 0 HE2 LYS A 31 16.460 2.598 -4.005 1.00 8.59 H new ATOM 0 HE3 LYS A 31 17.668 2.744 -2.744 1.00 8.59 H new ATOM 0 HZ1 LYS A 31 18.678 2.247 -4.870 1.00 8.93 H new ATOM 0 HZ2 LYS A 31 18.937 0.962 -3.791 1.00 8.93 H new ATOM 0 HZ3 LYS A 31 17.767 0.821 -5.013 1.00 8.93 H new HETATM 519 N NH2 A 32 16.421 4.749 0.779 1.00 6.25 N TER 522 NH2 A 32 HETATM 523 ZN ZN A 101 2.182 -3.861 1.239 1.00 0.19 ZN