USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 264 hydrogens (13 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 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+ 147:sc= -0.918 (180deg=-2.53!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00555 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -120:sc= 0.031 (180deg=0) 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 K(o=0,f=-0.77) USER MOD Single : A 24 LYS NZ :NH3+ 168:sc=-0.00404 (180deg=-0.159) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 90:sc= -2.31! USER MOD Single : A 31 LYS NZ :NH3+ 171:sc= -0.0164 (180deg=-0.142) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.855 4.644 -0.120 1.00 0.96 N ATOM 2 CA ARG A 1 -11.944 3.484 0.015 1.00 0.94 C ATOM 3 C ARG A 1 -11.989 2.941 1.442 1.00 0.65 C ATOM 4 O ARG A 1 -12.022 3.711 2.404 1.00 0.73 O ATOM 5 CB ARG A 1 -10.494 3.862 -0.355 1.00 1.34 C ATOM 6 CG ARG A 1 -9.772 4.735 0.668 1.00 1.99 C ATOM 7 CD ARG A 1 -10.166 6.201 0.567 1.00 2.56 C ATOM 8 NE ARG A 1 -9.602 6.994 1.657 1.00 3.23 N ATOM 9 CZ ARG A 1 -9.571 8.326 1.671 1.00 3.93 C ATOM 10 NH1 ARG A 1 -10.057 9.016 0.645 1.00 4.11 N1+ ATOM 11 NH2 ARG A 1 -9.053 8.967 2.713 1.00 4.75 N ATOM 0 H1 ARG A 1 -12.459 5.319 -0.805 1.00 0.96 H new ATOM 0 H2 ARG A 1 -13.785 4.318 -0.453 1.00 0.96 H new ATOM 0 H3 ARG A 1 -12.962 5.111 0.803 1.00 0.96 H new ATOM 0 HA ARG A 1 -12.282 2.713 -0.677 1.00 0.94 H new ATOM 0 HB2 ARG A 1 -9.921 2.946 -0.497 1.00 1.34 H new ATOM 0 HB3 ARG A 1 -10.504 4.383 -1.312 1.00 1.34 H new ATOM 0 HG2 ARG A 1 -9.993 4.371 1.671 1.00 1.99 H new ATOM 0 HG3 ARG A 1 -8.695 4.641 0.525 1.00 1.99 H new ATOM 0 HD2 ARG A 1 -9.827 6.603 -0.388 1.00 2.56 H new ATOM 0 HD3 ARG A 1 -11.253 6.287 0.581 1.00 2.56 H new ATOM 0 HE ARG A 1 -9.208 6.497 2.456 1.00 3.23 H new ATOM 0 HH11 ARG A 1 -10.455 8.526 -0.156 1.00 4.11 H new ATOM 0 HH12 ARG A 1 -10.032 10.036 0.658 1.00 4.11 H new ATOM 0 HH21 ARG A 1 -8.679 8.439 3.502 1.00 4.75 H new ATOM 0 HH22 ARG A 1 -9.029 9.987 2.724 1.00 4.75 H new ATOM 27 N PRO A 2 -12.025 1.607 1.601 1.00 0.46 N ATOM 28 CA PRO A 2 -11.936 0.969 2.911 1.00 0.34 C ATOM 29 C PRO A 2 -10.510 0.984 3.447 1.00 0.26 C ATOM 30 O PRO A 2 -10.290 1.065 4.654 1.00 0.36 O ATOM 31 CB PRO A 2 -12.390 -0.477 2.664 1.00 0.51 C ATOM 32 CG PRO A 2 -12.861 -0.526 1.249 1.00 0.64 C ATOM 33 CD PRO A 2 -12.189 0.613 0.537 1.00 0.62 C ATOM 0 HA PRO A 2 -12.544 1.488 3.652 1.00 0.34 H new ATOM 0 HB2 PRO A 2 -11.570 -1.176 2.826 1.00 0.51 H new ATOM 0 HB3 PRO A 2 -13.189 -0.758 3.351 1.00 0.51 H new ATOM 0 HG2 PRO A 2 -12.603 -1.479 0.787 1.00 0.64 H new ATOM 0 HG3 PRO A 2 -13.946 -0.430 1.197 1.00 0.64 H new ATOM 0 HD2 PRO A 2 -11.231 0.315 0.110 1.00 0.62 H new ATOM 0 HD3 PRO A 2 -12.798 0.994 -0.283 1.00 0.62 H new ATOM 41 N PHE A 3 -9.544 0.896 2.538 1.00 0.17 N ATOM 42 CA PHE A 3 -8.140 0.874 2.912 1.00 0.16 C ATOM 43 C PHE A 3 -7.348 1.825 2.026 1.00 0.18 C ATOM 44 O PHE A 3 -7.675 2.013 0.854 1.00 0.22 O ATOM 45 CB PHE A 3 -7.586 -0.551 2.789 1.00 0.16 C ATOM 46 CG PHE A 3 -8.395 -1.559 3.550 1.00 0.19 C ATOM 47 CD1 PHE A 3 -9.298 -2.377 2.893 1.00 0.20 C ATOM 48 CD2 PHE A 3 -8.269 -1.672 4.923 1.00 0.27 C ATOM 49 CE1 PHE A 3 -10.061 -3.289 3.593 1.00 0.27 C ATOM 50 CE2 PHE A 3 -9.028 -2.583 5.628 1.00 0.34 C ATOM 51 CZ PHE A 3 -9.926 -3.393 4.962 1.00 0.33 C ATOM 0 H PHE A 3 -9.712 0.839 1.534 1.00 0.17 H new ATOM 0 HA PHE A 3 -8.045 1.200 3.948 1.00 0.16 H new ATOM 0 HB2 PHE A 3 -7.557 -0.835 1.737 1.00 0.16 H new ATOM 0 HB3 PHE A 3 -6.558 -0.569 3.152 1.00 0.16 H new ATOM 0 HD1 PHE A 3 -9.406 -2.301 1.821 1.00 0.20 H new ATOM 0 HD2 PHE A 3 -7.569 -1.040 5.449 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -10.763 -3.921 3.070 1.00 0.27 H new ATOM 0 HE2 PHE A 3 -8.920 -2.662 6.700 1.00 0.34 H new ATOM 0 HZ PHE A 3 -10.522 -4.107 5.512 1.00 0.33 H new HETATM 61 N NLE A 4 -6.322 2.439 2.589 1.00 0.23 N HETATM 62 CA NLE A 4 -5.480 3.352 1.833 1.00 0.27 C HETATM 63 C NLE A 4 -4.060 3.341 2.378 1.00 0.27 C HETATM 64 O NLE A 4 -3.845 3.254 3.589 1.00 0.29 O HETATM 65 CB NLE A 4 -6.045 4.774 1.890 1.00 0.32 C HETATM 66 CG NLE A 4 -5.346 5.755 0.957 1.00 0.46 C HETATM 67 CD NLE A 4 -5.939 7.153 1.054 1.00 0.69 C HETATM 68 CE NLE A 4 -5.698 7.745 2.429 1.00 0.80 C HETATM 0 HG3 NLE A 4 -4.284 5.794 1.201 1.00 0.46 H new HETATM 0 HG2 NLE A 4 -5.425 5.398 -0.070 1.00 0.46 H new HETATM 0 HE3 NLE A 4 -6.164 7.112 3.184 1.00 0.80 H new HETATM 0 HE2 NLE A 4 -4.626 7.804 2.617 1.00 0.80 H new HETATM 0 HE1 NLE A 4 -6.130 8.745 2.476 1.00 0.80 H new HETATM 0 HD3 NLE A 4 -5.495 7.795 0.294 1.00 0.69 H new HETATM 0 HD2 NLE A 4 -7.009 7.114 0.852 1.00 0.69 H new HETATM 0 HB3 NLE A 4 -7.106 4.743 1.640 1.00 0.32 H new HETATM 0 HB2 NLE A 4 -5.969 5.144 2.913 1.00 0.32 H new HETATM 0 HA NLE A 4 -5.464 3.019 0.795 1.00 0.27 H new HETATM 0 H NLE A 4 -5.928 1.905 3.364 1.00 0.23 H new ATOM 80 N CYS A 5 -3.099 3.404 1.477 1.00 0.30 N ATOM 81 CA CYS A 5 -1.708 3.537 1.855 1.00 0.37 C ATOM 82 C CYS A 5 -1.428 4.969 2.279 1.00 0.50 C ATOM 83 O CYS A 5 -1.466 5.885 1.457 1.00 1.46 O ATOM 84 CB CYS A 5 -0.800 3.151 0.692 1.00 0.41 C ATOM 85 SG CYS A 5 0.944 3.512 0.977 1.00 0.53 S ATOM 0 H CYS A 5 -3.260 3.365 0.470 1.00 0.30 H new ATOM 0 HA CYS A 5 -1.505 2.867 2.690 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -0.913 2.085 0.494 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -1.129 3.678 -0.204 1.00 0.41 H new ATOM 90 N THR A 6 -1.145 5.161 3.556 1.00 0.57 N ATOM 91 CA THR A 6 -0.917 6.495 4.088 1.00 0.58 C ATOM 92 C THR A 6 0.532 6.936 3.903 1.00 0.51 C ATOM 93 O THR A 6 0.974 7.912 4.509 1.00 0.63 O ATOM 94 CB THR A 6 -1.293 6.567 5.580 1.00 0.71 C ATOM 95 OG1 THR A 6 -0.688 5.479 6.296 1.00 1.08 O ATOM 96 CG2 THR A 6 -2.802 6.518 5.759 1.00 0.85 C ATOM 0 H THR A 6 -1.068 4.412 4.244 1.00 0.57 H new ATOM 0 HA THR A 6 -1.558 7.174 3.526 1.00 0.58 H new ATOM 0 HB THR A 6 -0.923 7.512 5.978 1.00 0.71 H new ATOM 0 HG1 THR A 6 -0.932 5.535 7.244 1.00 1.08 H new ATOM 0 HG21 THR A 6 -3.044 6.570 6.820 1.00 0.85 H new ATOM 0 HG22 THR A 6 -3.257 7.362 5.241 1.00 0.85 H new ATOM 0 HG23 THR A 6 -3.188 5.587 5.344 1.00 0.85 H new ATOM 104 N TRP A 7 1.272 6.222 3.063 1.00 0.39 N ATOM 105 CA TRP A 7 2.648 6.587 2.786 1.00 0.32 C ATOM 106 C TRP A 7 2.673 7.895 2.009 1.00 0.26 C ATOM 107 O TRP A 7 1.895 8.085 1.063 1.00 0.25 O ATOM 108 CB TRP A 7 3.356 5.490 1.994 1.00 0.27 C ATOM 109 CG TRP A 7 4.851 5.569 2.072 1.00 0.31 C ATOM 110 CD1 TRP A 7 5.667 6.416 1.383 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.705 4.757 2.883 1.00 0.42 C ATOM 112 NE1 TRP A 7 6.978 6.186 1.722 1.00 0.43 N ATOM 113 CE2 TRP A 7 7.028 5.167 2.638 1.00 0.47 C ATOM 114 CE3 TRP A 7 5.478 3.720 3.793 1.00 0.54 C ATOM 115 CZ2 TRP A 7 8.119 4.577 3.271 1.00 0.60 C ATOM 116 CZ3 TRP A 7 6.562 3.135 4.419 1.00 0.67 C ATOM 117 CH2 TRP A 7 7.867 3.564 4.156 1.00 0.69 C ATOM 0 H TRP A 7 0.942 5.394 2.567 1.00 0.39 H new ATOM 0 HA TRP A 7 3.176 6.711 3.731 1.00 0.32 H new ATOM 0 HB2 TRP A 7 3.031 4.518 2.364 1.00 0.27 H new ATOM 0 HB3 TRP A 7 3.050 5.552 0.950 1.00 0.27 H new ATOM 0 HD1 TRP A 7 5.332 7.159 0.674 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.783 6.691 1.352 1.00 0.43 H new ATOM 0 HE3 TRP A 7 4.474 3.382 4.003 1.00 0.54 H new ATOM 0 HZ2 TRP A 7 9.128 4.907 3.071 1.00 0.60 H new ATOM 0 HZ3 TRP A 7 6.399 2.333 5.123 1.00 0.67 H new ATOM 0 HH2 TRP A 7 8.693 3.086 4.662 1.00 0.69 H new ATOM 128 N SER A 8 3.552 8.792 2.429 1.00 0.31 N ATOM 129 CA SER A 8 3.661 10.112 1.835 1.00 0.32 C ATOM 130 C SER A 8 3.964 10.024 0.341 1.00 0.24 C ATOM 131 O SER A 8 4.761 9.186 -0.093 1.00 0.25 O ATOM 132 CB SER A 8 4.753 10.898 2.552 1.00 0.44 C ATOM 133 OG SER A 8 4.529 10.901 3.953 1.00 1.21 O ATOM 0 H SER A 8 4.209 8.624 3.191 1.00 0.31 H new ATOM 0 HA SER A 8 2.706 10.625 1.948 1.00 0.32 H new ATOM 0 HB2 SER A 8 5.727 10.459 2.335 1.00 0.44 H new ATOM 0 HB3 SER A 8 4.775 11.922 2.180 1.00 0.44 H new ATOM 0 HG SER A 8 5.240 11.408 4.397 1.00 1.21 H new ATOM 139 N TYR A 9 3.291 10.879 -0.432 1.00 0.28 N ATOM 140 CA TYR A 9 3.460 10.949 -1.888 1.00 0.33 C ATOM 141 C TYR A 9 2.889 9.716 -2.590 1.00 0.32 C ATOM 142 O TYR A 9 2.955 9.607 -3.815 1.00 0.58 O ATOM 143 CB TYR A 9 4.934 11.128 -2.268 1.00 0.40 C ATOM 144 CG TYR A 9 5.555 12.394 -1.730 1.00 0.89 C ATOM 145 CD1 TYR A 9 6.468 12.352 -0.683 1.00 1.47 C ATOM 146 CD2 TYR A 9 5.230 13.631 -2.267 1.00 1.03 C ATOM 147 CE1 TYR A 9 7.037 13.507 -0.189 1.00 2.14 C ATOM 148 CE2 TYR A 9 5.796 14.790 -1.778 1.00 1.69 C ATOM 149 CZ TYR A 9 6.698 14.724 -0.739 1.00 2.23 C ATOM 150 OH TYR A 9 7.267 15.877 -0.249 1.00 2.92 O ATOM 0 H TYR A 9 2.611 11.545 -0.066 1.00 0.28 H new ATOM 0 HA TYR A 9 2.900 11.821 -2.226 1.00 0.33 H new ATOM 0 HB2 TYR A 9 5.500 10.272 -1.900 1.00 0.40 H new ATOM 0 HB3 TYR A 9 5.022 11.125 -3.354 1.00 0.40 H new ATOM 0 HD1 TYR A 9 6.736 11.400 -0.249 1.00 1.47 H new ATOM 0 HD2 TYR A 9 4.522 13.688 -3.081 1.00 1.03 H new ATOM 0 HE1 TYR A 9 7.745 13.458 0.625 1.00 2.14 H new ATOM 0 HE2 TYR A 9 5.533 15.745 -2.208 1.00 1.69 H new ATOM 0 HH TYR A 9 6.923 16.648 -0.746 1.00 2.92 H new ATOM 160 N CYS A 10 2.328 8.790 -1.826 1.00 0.23 N ATOM 161 CA CYS A 10 1.759 7.591 -2.404 1.00 0.21 C ATOM 162 C CYS A 10 0.231 7.662 -2.398 1.00 0.16 C ATOM 163 O CYS A 10 -0.382 7.907 -3.440 1.00 0.21 O ATOM 164 CB CYS A 10 2.255 6.358 -1.650 1.00 0.27 C ATOM 165 SG CYS A 10 1.832 4.797 -2.442 1.00 0.27 S ATOM 0 H CYS A 10 2.257 8.849 -0.810 1.00 0.23 H new ATOM 0 HA CYS A 10 2.084 7.513 -3.441 1.00 0.21 H new ATOM 0 HB2 CYS A 10 3.338 6.419 -1.546 1.00 0.27 H new ATOM 0 HB3 CYS A 10 1.837 6.368 -0.643 1.00 0.27 H new ATOM 170 N GLY A 11 -0.374 7.465 -1.225 1.00 0.18 N ATOM 171 CA GLY A 11 -1.823 7.542 -1.100 1.00 0.24 C ATOM 172 C GLY A 11 -2.568 6.640 -2.070 1.00 0.24 C ATOM 173 O GLY A 11 -3.494 7.085 -2.747 1.00 0.34 O ATOM 0 H GLY A 11 0.116 7.253 -0.356 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -2.106 7.277 -0.081 1.00 0.24 H new ATOM 0 HA3 GLY A 11 -2.139 8.573 -1.261 1.00 0.24 H new ATOM 177 N LYS A 12 -2.173 5.379 -2.140 1.00 0.19 N ATOM 178 CA LYS A 12 -2.817 4.430 -3.038 1.00 0.20 C ATOM 179 C LYS A 12 -3.973 3.740 -2.316 1.00 0.21 C ATOM 180 O LYS A 12 -3.822 3.289 -1.181 1.00 0.25 O ATOM 181 CB LYS A 12 -1.791 3.412 -3.543 1.00 0.18 C ATOM 182 CG LYS A 12 -2.233 2.647 -4.779 1.00 0.22 C ATOM 183 CD LYS A 12 -1.041 2.013 -5.482 1.00 0.29 C ATOM 184 CE LYS A 12 -1.432 1.378 -6.808 1.00 0.65 C ATOM 185 NZ LYS A 12 -2.247 0.147 -6.625 1.00 1.58 N1+ ATOM 0 H LYS A 12 -1.410 4.988 -1.587 1.00 0.19 H new ATOM 0 HA LYS A 12 -3.221 4.959 -3.901 1.00 0.20 H new ATOM 0 HB2 LYS A 12 -0.859 3.931 -3.764 1.00 0.18 H new ATOM 0 HB3 LYS A 12 -1.578 2.700 -2.745 1.00 0.18 H new ATOM 0 HG2 LYS A 12 -2.947 1.873 -4.496 1.00 0.22 H new ATOM 0 HG3 LYS A 12 -2.748 3.321 -5.464 1.00 0.22 H new ATOM 0 HD2 LYS A 12 -0.277 2.771 -5.655 1.00 0.29 H new ATOM 0 HD3 LYS A 12 -0.599 1.256 -4.834 1.00 0.29 H new ATOM 0 HE2 LYS A 12 -1.994 2.099 -7.402 1.00 0.65 H new ATOM 0 HE3 LYS A 12 -0.531 1.135 -7.371 1.00 0.65 H new ATOM 0 HZ1 LYS A 12 -1.754 -0.662 -7.054 1.00 1.58 H new ATOM 0 HZ2 LYS A 12 -2.385 -0.030 -5.610 1.00 1.58 H new ATOM 0 HZ3 LYS A 12 -3.172 0.272 -7.083 1.00 1.58 H new ATOM 199 N ARG A 13 -5.125 3.673 -2.971 1.00 0.23 N ATOM 200 CA ARG A 13 -6.344 3.159 -2.347 1.00 0.24 C ATOM 201 C ARG A 13 -6.547 1.677 -2.648 1.00 0.17 C ATOM 202 O ARG A 13 -6.209 1.207 -3.735 1.00 0.20 O ATOM 203 CB ARG A 13 -7.555 3.943 -2.848 1.00 0.36 C ATOM 204 CG ARG A 13 -7.481 5.433 -2.564 1.00 1.04 C ATOM 205 CD ARG A 13 -8.623 6.176 -3.238 1.00 1.28 C ATOM 206 NE ARG A 13 -8.571 6.047 -4.694 1.00 1.98 N ATOM 207 CZ ARG A 13 -9.638 5.845 -5.467 1.00 2.53 C ATOM 208 NH1 ARG A 13 -10.848 5.733 -4.930 1.00 2.60 N1+ ATOM 209 NH2 ARG A 13 -9.495 5.751 -6.782 1.00 3.50 N ATOM 0 H ARG A 13 -5.244 3.969 -3.940 1.00 0.23 H new ATOM 0 HA ARG A 13 -6.239 3.280 -1.269 1.00 0.24 H new ATOM 0 HB2 ARG A 13 -7.654 3.792 -3.923 1.00 0.36 H new ATOM 0 HB3 ARG A 13 -8.455 3.539 -2.385 1.00 0.36 H new ATOM 0 HG2 ARG A 13 -7.517 5.603 -1.488 1.00 1.04 H new ATOM 0 HG3 ARG A 13 -6.528 5.827 -2.917 1.00 1.04 H new ATOM 0 HD2 ARG A 13 -9.574 5.789 -2.873 1.00 1.28 H new ATOM 0 HD3 ARG A 13 -8.582 7.230 -2.965 1.00 1.28 H new ATOM 0 HE ARG A 13 -7.660 6.116 -5.147 1.00 1.98 H new ATOM 0 HH11 ARG A 13 -10.966 5.802 -3.919 1.00 2.60 H new ATOM 0 HH12 ARG A 13 -11.659 5.579 -5.529 1.00 2.60 H new ATOM 0 HH21 ARG A 13 -8.569 5.833 -7.201 1.00 3.50 H new ATOM 0 HH22 ARG A 13 -10.311 5.596 -7.374 1.00 3.50 H new ATOM 223 N PHE A 14 -7.102 0.950 -1.679 1.00 0.14 N ATOM 224 CA PHE A 14 -7.379 -0.473 -1.834 1.00 0.12 C ATOM 225 C PHE A 14 -8.714 -0.825 -1.190 1.00 0.13 C ATOM 226 O PHE A 14 -9.116 -0.222 -0.193 1.00 0.20 O ATOM 227 CB PHE A 14 -6.269 -1.312 -1.195 1.00 0.15 C ATOM 228 CG PHE A 14 -4.908 -0.993 -1.730 1.00 0.16 C ATOM 229 CD1 PHE A 14 -4.061 -0.148 -1.038 1.00 0.17 C ATOM 230 CD2 PHE A 14 -4.475 -1.548 -2.918 1.00 0.21 C ATOM 231 CE1 PHE A 14 -2.802 0.139 -1.524 1.00 0.19 C ATOM 232 CE2 PHE A 14 -3.220 -1.266 -3.409 1.00 0.25 C ATOM 233 CZ PHE A 14 -2.398 -0.384 -2.727 1.00 0.22 C ATOM 0 H PHE A 14 -7.370 1.330 -0.771 1.00 0.14 H new ATOM 0 HA PHE A 14 -7.423 -0.695 -2.900 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -6.276 -1.151 -0.117 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -6.479 -2.369 -1.361 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.388 0.292 -0.107 1.00 0.17 H new ATOM 0 HD2 PHE A 14 -5.128 -2.210 -3.468 1.00 0.21 H new ATOM 0 HE1 PHE A 14 -2.136 0.774 -0.959 1.00 0.19 H new ATOM 0 HE2 PHE A 14 -2.878 -1.731 -4.322 1.00 0.25 H new ATOM 0 HZ PHE A 14 -1.440 -0.108 -3.142 1.00 0.22 H new ATOM 243 N THR A 15 -9.397 -1.800 -1.763 1.00 0.15 N ATOM 244 CA THR A 15 -10.673 -2.248 -1.239 1.00 0.16 C ATOM 245 C THR A 15 -10.487 -3.496 -0.375 1.00 0.15 C ATOM 246 O THR A 15 -11.405 -3.935 0.317 1.00 0.24 O ATOM 247 CB THR A 15 -11.665 -2.531 -2.386 1.00 0.30 C ATOM 248 OG1 THR A 15 -11.645 -1.438 -3.317 1.00 1.39 O ATOM 249 CG2 THR A 15 -13.084 -2.713 -1.865 1.00 1.29 C ATOM 0 H THR A 15 -9.086 -2.299 -2.597 1.00 0.15 H new ATOM 0 HA THR A 15 -11.085 -1.453 -0.618 1.00 0.16 H new ATOM 0 HB THR A 15 -11.357 -3.455 -2.876 1.00 0.30 H new ATOM 0 HG1 THR A 15 -12.274 -1.618 -4.047 1.00 1.39 H new ATOM 0 HG21 THR A 15 -13.756 -2.911 -2.700 1.00 1.29 H new ATOM 0 HG22 THR A 15 -13.112 -3.553 -1.171 1.00 1.29 H new ATOM 0 HG23 THR A 15 -13.402 -1.806 -1.351 1.00 1.29 H new ATOM 257 N ARG A 16 -9.284 -4.055 -0.403 1.00 0.17 N ATOM 258 CA ARG A 16 -8.964 -5.223 0.412 1.00 0.27 C ATOM 259 C ARG A 16 -7.650 -5.012 1.158 1.00 0.21 C ATOM 260 O ARG A 16 -6.652 -4.561 0.587 1.00 0.21 O ATOM 261 CB ARG A 16 -8.911 -6.491 -0.451 1.00 0.45 C ATOM 262 CG ARG A 16 -8.127 -6.324 -1.740 1.00 0.85 C ATOM 263 CD ARG A 16 -8.076 -7.610 -2.553 1.00 0.79 C ATOM 264 NE ARG A 16 -7.276 -8.655 -1.909 1.00 1.28 N ATOM 265 CZ ARG A 16 -7.484 -9.961 -2.087 1.00 1.66 C ATOM 266 NH1 ARG A 16 -8.496 -10.377 -2.839 1.00 1.39 N1+ ATOM 267 NH2 ARG A 16 -6.677 -10.851 -1.524 1.00 2.76 N ATOM 0 H ARG A 16 -8.513 -3.720 -0.981 1.00 0.17 H new ATOM 0 HA ARG A 16 -9.755 -5.354 1.150 1.00 0.27 H new ATOM 0 HB2 ARG A 16 -8.466 -7.297 0.132 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -9.929 -6.797 -0.693 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -8.581 -5.535 -2.340 1.00 0.85 H new ATOM 0 HG3 ARG A 16 -7.112 -6.003 -1.507 1.00 0.85 H new ATOM 0 HD2 ARG A 16 -9.090 -7.978 -2.707 1.00 0.79 H new ATOM 0 HD3 ARG A 16 -7.661 -7.396 -3.538 1.00 0.79 H new ATOM 0 HE ARG A 16 -6.518 -8.368 -1.290 1.00 1.28 H new ATOM 0 HH11 ARG A 16 -9.115 -9.698 -3.281 1.00 1.39 H new ATOM 0 HH12 ARG A 16 -8.654 -11.376 -2.974 1.00 1.39 H new ATOM 0 HH21 ARG A 16 -5.893 -10.538 -0.952 1.00 2.76 H new ATOM 0 HH22 ARG A 16 -6.841 -11.848 -1.663 1.00 2.76 H new ATOM 281 N SER A 17 -7.668 -5.345 2.444 1.00 0.26 N ATOM 282 CA SER A 17 -6.561 -5.050 3.343 1.00 0.28 C ATOM 283 C SER A 17 -5.327 -5.869 2.983 1.00 0.23 C ATOM 284 O SER A 17 -4.201 -5.427 3.187 1.00 0.21 O ATOM 285 CB SER A 17 -6.978 -5.324 4.790 1.00 0.40 C ATOM 286 OG SER A 17 -6.031 -4.809 5.710 1.00 1.27 O ATOM 0 H SER A 17 -8.449 -5.826 2.891 1.00 0.26 H new ATOM 0 HA SER A 17 -6.305 -3.996 3.238 1.00 0.28 H new ATOM 0 HB2 SER A 17 -7.953 -4.875 4.980 1.00 0.40 H new ATOM 0 HB3 SER A 17 -7.087 -6.398 4.941 1.00 0.40 H new ATOM 0 HG SER A 17 -6.327 -4.999 6.625 1.00 1.27 H new ATOM 292 N ASP A 18 -5.552 -7.053 2.435 1.00 0.25 N ATOM 293 CA ASP A 18 -4.466 -7.925 2.002 1.00 0.22 C ATOM 294 C ASP A 18 -3.673 -7.286 0.869 1.00 0.17 C ATOM 295 O ASP A 18 -2.451 -7.419 0.797 1.00 0.16 O ATOM 296 CB ASP A 18 -5.026 -9.280 1.567 1.00 0.29 C ATOM 297 CG ASP A 18 -4.037 -10.106 0.774 1.00 1.32 C ATOM 298 OD1 ASP A 18 -4.293 -10.383 -0.415 1.00 2.08 O ATOM 299 OD2 ASP A 18 -2.985 -10.465 1.336 1.00 1.92 O1- ATOM 0 H ASP A 18 -6.484 -7.436 2.278 1.00 0.25 H new ATOM 0 HA ASP A 18 -3.788 -8.076 2.842 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -5.332 -9.840 2.451 1.00 0.29 H new ATOM 0 HB3 ASP A 18 -5.921 -9.120 0.966 1.00 0.29 H new ATOM 304 N GLU A 19 -4.374 -6.563 0.003 1.00 0.17 N ATOM 305 CA GLU A 19 -3.732 -5.888 -1.114 1.00 0.17 C ATOM 306 C GLU A 19 -2.934 -4.699 -0.596 1.00 0.12 C ATOM 307 O GLU A 19 -1.839 -4.416 -1.079 1.00 0.14 O ATOM 308 CB GLU A 19 -4.776 -5.424 -2.131 1.00 0.26 C ATOM 309 CG GLU A 19 -4.189 -4.942 -3.444 1.00 0.35 C ATOM 310 CD GLU A 19 -3.560 -6.058 -4.255 1.00 1.04 C ATOM 311 OE1 GLU A 19 -4.225 -6.578 -5.176 1.00 1.02 O ATOM 312 OE2 GLU A 19 -2.401 -6.424 -3.977 1.00 1.74 O1- ATOM 0 H GLU A 19 -5.384 -6.431 0.054 1.00 0.17 H new ATOM 0 HA GLU A 19 -3.058 -6.585 -1.612 1.00 0.17 H new ATOM 0 HB2 GLU A 19 -5.462 -6.247 -2.332 1.00 0.26 H new ATOM 0 HB3 GLU A 19 -5.364 -4.619 -1.691 1.00 0.26 H new ATOM 0 HG2 GLU A 19 -4.973 -4.468 -4.034 1.00 0.35 H new ATOM 0 HG3 GLU A 19 -3.437 -4.179 -3.242 1.00 0.35 H new ATOM 319 N LEU A 20 -3.489 -4.017 0.406 1.00 0.12 N ATOM 320 CA LEU A 20 -2.789 -2.923 1.062 1.00 0.13 C ATOM 321 C LEU A 20 -1.542 -3.435 1.775 1.00 0.13 C ATOM 322 O LEU A 20 -0.472 -2.858 1.632 1.00 0.16 O ATOM 323 CB LEU A 20 -3.704 -2.204 2.056 1.00 0.16 C ATOM 324 CG LEU A 20 -2.999 -1.179 2.947 1.00 0.20 C ATOM 325 CD1 LEU A 20 -2.354 -0.090 2.108 1.00 0.23 C ATOM 326 CD2 LEU A 20 -3.972 -0.570 3.938 1.00 0.26 C ATOM 0 H LEU A 20 -4.420 -4.206 0.778 1.00 0.12 H new ATOM 0 HA LEU A 20 -2.488 -2.211 0.294 1.00 0.13 H new ATOM 0 HB2 LEU A 20 -4.496 -1.700 1.501 1.00 0.16 H new ATOM 0 HB3 LEU A 20 -4.184 -2.948 2.691 1.00 0.16 H new ATOM 0 HG LEU A 20 -2.217 -1.697 3.502 1.00 0.20 H new ATOM 0 HD11 LEU A 20 -1.859 0.628 2.762 1.00 0.23 H new ATOM 0 HD12 LEU A 20 -1.620 -0.535 1.436 1.00 0.23 H new ATOM 0 HD13 LEU A 20 -3.119 0.420 1.523 1.00 0.23 H new ATOM 0 HD21 LEU A 20 -3.450 0.156 4.561 1.00 0.26 H new ATOM 0 HD22 LEU A 20 -4.777 -0.072 3.398 1.00 0.26 H new ATOM 0 HD23 LEU A 20 -4.389 -1.356 4.568 1.00 0.26 H new ATOM 338 N GLN A 21 -1.685 -4.517 2.539 1.00 0.14 N ATOM 339 CA GLN A 21 -0.549 -5.125 3.232 1.00 0.18 C ATOM 340 C GLN A 21 0.551 -5.474 2.242 1.00 0.13 C ATOM 341 O GLN A 21 1.713 -5.104 2.423 1.00 0.14 O ATOM 342 CB GLN A 21 -0.976 -6.389 3.978 1.00 0.26 C ATOM 343 CG GLN A 21 -1.812 -6.137 5.220 1.00 1.03 C ATOM 344 CD GLN A 21 -2.222 -7.427 5.903 1.00 1.68 C ATOM 345 OE1 GLN A 21 -2.414 -8.455 5.253 1.00 2.43 O ATOM 346 NE2 GLN A 21 -2.343 -7.384 7.216 1.00 2.23 N ATOM 0 H GLN A 21 -2.575 -4.991 2.694 1.00 0.14 H new ATOM 0 HA GLN A 21 -0.173 -4.399 3.953 1.00 0.18 H new ATOM 0 HB2 GLN A 21 -1.543 -7.023 3.297 1.00 0.26 H new ATOM 0 HB3 GLN A 21 -0.083 -6.946 4.263 1.00 0.26 H new ATOM 0 HG2 GLN A 21 -1.246 -5.521 5.919 1.00 1.03 H new ATOM 0 HG3 GLN A 21 -2.704 -5.572 4.948 1.00 1.03 H new ATOM 0 HE21 GLN A 21 -2.175 -6.511 7.715 1.00 2.23 H new ATOM 0 HE22 GLN A 21 -2.605 -8.224 7.732 1.00 2.23 H new ATOM 355 N ARG A 22 0.161 -6.178 1.188 1.00 0.13 N ATOM 356 CA ARG A 22 1.073 -6.547 0.120 1.00 0.15 C ATOM 357 C ARG A 22 1.756 -5.308 -0.448 1.00 0.13 C ATOM 358 O ARG A 22 2.976 -5.277 -0.620 1.00 0.17 O ATOM 359 CB ARG A 22 0.293 -7.276 -0.971 1.00 0.25 C ATOM 360 CG ARG A 22 1.105 -7.603 -2.205 1.00 1.01 C ATOM 361 CD ARG A 22 0.223 -8.184 -3.293 1.00 1.50 C ATOM 362 NE ARG A 22 0.938 -8.359 -4.551 1.00 2.22 N ATOM 363 CZ ARG A 22 0.393 -8.147 -5.746 1.00 3.08 C ATOM 364 NH1 ARG A 22 -0.851 -7.691 -5.846 1.00 3.46 N1+ ATOM 365 NH2 ARG A 22 1.103 -8.368 -6.843 1.00 3.93 N ATOM 0 H ARG A 22 -0.795 -6.508 1.052 1.00 0.13 H new ATOM 0 HA ARG A 22 1.846 -7.206 0.514 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.107 -8.202 -0.558 1.00 0.25 H new ATOM 0 HB3 ARG A 22 -0.559 -6.663 -1.263 1.00 0.25 H new ATOM 0 HG2 ARG A 22 1.596 -6.702 -2.572 1.00 1.01 H new ATOM 0 HG3 ARG A 22 1.891 -8.313 -1.950 1.00 1.01 H new ATOM 0 HD2 ARG A 22 -0.170 -9.146 -2.964 1.00 1.50 H new ATOM 0 HD3 ARG A 22 -0.633 -7.528 -3.452 1.00 1.50 H new ATOM 0 HE ARG A 22 1.911 -8.661 -4.513 1.00 2.22 H new ATOM 0 HH11 ARG A 22 -1.394 -7.501 -5.004 1.00 3.46 H new ATOM 0 HH12 ARG A 22 -1.263 -7.531 -6.765 1.00 3.46 H new ATOM 0 HH21 ARG A 22 2.065 -8.700 -6.770 1.00 3.93 H new ATOM 0 HH22 ARG A 22 0.688 -8.206 -7.760 1.00 3.93 H new ATOM 379 N HIS A 23 0.957 -4.282 -0.699 1.00 0.13 N ATOM 380 CA HIS A 23 1.459 -3.028 -1.228 1.00 0.16 C ATOM 381 C HIS A 23 2.441 -2.375 -0.256 1.00 0.19 C ATOM 382 O HIS A 23 3.491 -1.900 -0.664 1.00 0.25 O ATOM 383 CB HIS A 23 0.294 -2.079 -1.537 1.00 0.15 C ATOM 384 CG HIS A 23 0.735 -0.686 -1.841 1.00 0.14 C ATOM 385 ND1 HIS A 23 0.969 -0.190 -3.119 1.00 0.14 N ATOM 386 CD2 HIS A 23 1.053 0.312 -0.984 1.00 0.17 C ATOM 387 CE1 HIS A 23 1.432 1.066 -2.988 1.00 0.18 C ATOM 388 NE2 HIS A 23 1.489 1.379 -1.720 1.00 0.19 N ATOM 0 H HIS A 23 -0.051 -4.297 -0.542 1.00 0.13 H new ATOM 0 HA HIS A 23 1.995 -3.238 -2.154 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -0.268 -2.469 -2.386 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.386 -2.060 -0.686 1.00 0.15 H new ATOM 0 HD1 HIS A 23 0.817 -0.688 -3.996 1.00 0.14 H new ATOM 0 HD2 HIS A 23 0.976 0.273 0.093 1.00 0.17 H new ATOM 0 HE1 HIS A 23 1.713 1.715 -3.804 1.00 0.18 H new ATOM 396 N LYS A 24 2.097 -2.353 1.026 1.00 0.19 N ATOM 397 CA LYS A 24 2.957 -1.744 2.038 1.00 0.25 C ATOM 398 C LYS A 24 4.338 -2.379 2.017 1.00 0.23 C ATOM 399 O LYS A 24 5.350 -1.715 2.261 1.00 0.28 O ATOM 400 CB LYS A 24 2.344 -1.892 3.430 1.00 0.32 C ATOM 401 CG LYS A 24 1.051 -1.114 3.622 1.00 0.37 C ATOM 402 CD LYS A 24 0.433 -1.372 4.987 1.00 0.54 C ATOM 403 CE LYS A 24 1.315 -0.856 6.116 1.00 1.15 C ATOM 404 NZ LYS A 24 1.459 0.622 6.079 1.00 1.57 N1+ ATOM 0 H LYS A 24 1.231 -2.749 1.391 1.00 0.19 H new ATOM 0 HA LYS A 24 3.050 -0.683 1.805 1.00 0.25 H new ATOM 0 HB2 LYS A 24 2.153 -2.948 3.621 1.00 0.32 H new ATOM 0 HB3 LYS A 24 3.070 -1.560 4.173 1.00 0.32 H new ATOM 0 HG2 LYS A 24 1.248 -0.048 3.508 1.00 0.37 H new ATOM 0 HG3 LYS A 24 0.341 -1.392 2.843 1.00 0.37 H new ATOM 0 HD2 LYS A 24 -0.544 -0.891 5.040 1.00 0.54 H new ATOM 0 HD3 LYS A 24 0.269 -2.442 5.115 1.00 0.54 H new ATOM 0 HE2 LYS A 24 0.889 -1.155 7.074 1.00 1.15 H new ATOM 0 HE3 LYS A 24 2.300 -1.318 6.047 1.00 1.15 H new ATOM 0 HZ1 LYS A 24 1.890 0.951 6.966 1.00 1.57 H new ATOM 0 HZ2 LYS A 24 2.066 0.892 5.278 1.00 1.57 H new ATOM 0 HZ3 LYS A 24 0.522 1.059 5.966 1.00 1.57 H new ATOM 418 N ARG A 25 4.374 -3.660 1.679 1.00 0.20 N ATOM 419 CA ARG A 25 5.621 -4.401 1.640 1.00 0.22 C ATOM 420 C ARG A 25 6.486 -3.977 0.454 1.00 0.32 C ATOM 421 O ARG A 25 7.638 -4.392 0.342 1.00 0.47 O ATOM 422 CB ARG A 25 5.338 -5.900 1.597 1.00 0.21 C ATOM 423 CG ARG A 25 4.572 -6.387 2.814 1.00 0.26 C ATOM 424 CD ARG A 25 4.442 -7.898 2.828 1.00 0.77 C ATOM 425 NE ARG A 25 5.737 -8.553 2.990 1.00 1.30 N ATOM 426 CZ ARG A 25 5.917 -9.871 2.947 1.00 1.94 C ATOM 427 NH1 ARG A 25 4.880 -10.683 2.749 1.00 2.22 N1+ ATOM 428 NH2 ARG A 25 7.132 -10.376 3.111 1.00 2.76 N ATOM 0 H ARG A 25 3.550 -4.207 1.428 1.00 0.20 H new ATOM 0 HA ARG A 25 6.180 -4.174 2.548 1.00 0.22 H new ATOM 0 HB2 ARG A 25 4.768 -6.132 0.697 1.00 0.21 H new ATOM 0 HB3 ARG A 25 6.281 -6.442 1.526 1.00 0.21 H new ATOM 0 HG2 ARG A 25 5.081 -6.057 3.720 1.00 0.26 H new ATOM 0 HG3 ARG A 25 3.580 -5.936 2.824 1.00 0.26 H new ATOM 0 HD2 ARG A 25 3.779 -8.198 3.639 1.00 0.77 H new ATOM 0 HD3 ARG A 25 3.980 -8.232 1.899 1.00 0.77 H new ATOM 0 HE ARG A 25 6.555 -7.964 3.146 1.00 1.30 H new ATOM 0 HH11 ARG A 25 3.944 -10.295 2.630 1.00 2.22 H new ATOM 0 HH12 ARG A 25 5.022 -11.693 2.717 1.00 2.22 H new ATOM 0 HH21 ARG A 25 7.925 -9.755 3.270 1.00 2.76 H new ATOM 0 HH22 ARG A 25 7.273 -11.386 3.079 1.00 2.76 H new ATOM 442 N THR A 26 5.931 -3.149 -0.428 1.00 0.31 N ATOM 443 CA THR A 26 6.695 -2.609 -1.539 1.00 0.41 C ATOM 444 C THR A 26 7.538 -1.428 -1.053 1.00 0.48 C ATOM 445 O THR A 26 8.615 -1.164 -1.583 1.00 0.63 O ATOM 446 CB THR A 26 5.783 -2.183 -2.731 1.00 0.41 C ATOM 447 OG1 THR A 26 6.485 -2.344 -3.969 1.00 1.27 O ATOM 448 CG2 THR A 26 5.321 -0.734 -2.620 1.00 1.04 C ATOM 0 H THR A 26 4.959 -2.841 -0.392 1.00 0.31 H new ATOM 0 HA THR A 26 7.350 -3.397 -1.912 1.00 0.41 H new ATOM 0 HB THR A 26 4.904 -2.826 -2.700 1.00 0.41 H new ATOM 0 HG1 THR A 26 5.904 -2.076 -4.712 1.00 1.27 H new ATOM 0 HG21 THR A 26 4.689 -0.487 -3.473 1.00 1.04 H new ATOM 0 HG22 THR A 26 4.754 -0.603 -1.699 1.00 1.04 H new ATOM 0 HG23 THR A 26 6.189 -0.075 -2.609 1.00 1.04 H new ATOM 456 N HIS A 27 7.053 -0.734 -0.019 1.00 0.44 N ATOM 457 CA HIS A 27 7.800 0.371 0.565 1.00 0.56 C ATOM 458 C HIS A 27 8.852 -0.177 1.517 1.00 0.67 C ATOM 459 O HIS A 27 9.990 0.295 1.552 1.00 0.83 O ATOM 460 CB HIS A 27 6.888 1.337 1.326 1.00 0.55 C ATOM 461 CG HIS A 27 5.894 2.081 0.487 1.00 0.44 C ATOM 462 ND1 HIS A 27 6.200 3.184 -0.310 1.00 0.39 N ATOM 463 CD2 HIS A 27 4.555 1.900 0.379 1.00 0.39 C ATOM 464 CE1 HIS A 27 5.049 3.627 -0.854 1.00 0.30 C ATOM 465 NE2 HIS A 27 4.057 2.876 -0.457 1.00 0.29 N ATOM 0 H HIS A 27 6.153 -0.920 0.424 1.00 0.44 H new ATOM 0 HA HIS A 27 8.271 0.922 -0.249 1.00 0.56 H new ATOM 0 HB2 HIS A 27 6.347 0.775 2.087 1.00 0.55 H new ATOM 0 HB3 HIS A 27 7.511 2.062 1.849 1.00 0.55 H new ATOM 0 HD1 HIS A 27 7.127 3.583 -0.455 1.00 0.39 H new ATOM 0 HD2 HIS A 27 3.979 1.126 0.864 1.00 0.39 H new ATOM 0 HE1 HIS A 27 4.961 4.474 -1.518 1.00 0.30 H new ATOM 473 N THR A 28 8.463 -1.198 2.272 1.00 0.66 N ATOM 474 CA THR A 28 9.363 -1.848 3.214 1.00 0.78 C ATOM 475 C THR A 28 10.229 -2.890 2.507 1.00 0.98 C ATOM 476 O THR A 28 10.840 -3.750 3.143 1.00 1.49 O ATOM 477 CB THR A 28 8.578 -2.519 4.360 1.00 1.10 C ATOM 478 OG1 THR A 28 7.536 -3.344 3.823 1.00 1.83 O ATOM 479 CG2 THR A 28 7.976 -1.479 5.297 1.00 1.04 C ATOM 0 H THR A 28 7.524 -1.595 2.249 1.00 0.66 H new ATOM 0 HA THR A 28 10.008 -1.077 3.636 1.00 0.78 H new ATOM 0 HB THR A 28 9.274 -3.134 4.930 1.00 1.10 H new ATOM 0 HG1 THR A 28 7.879 -4.250 3.676 1.00 1.83 H new ATOM 0 HG21 THR A 28 7.429 -1.981 6.095 1.00 1.04 H new ATOM 0 HG22 THR A 28 8.773 -0.874 5.729 1.00 1.04 H new ATOM 0 HG23 THR A 28 7.295 -0.837 4.738 1.00 1.04 H new ATOM 487 N GLY A 29 10.272 -2.803 1.183 1.00 1.21 N ATOM 488 CA GLY A 29 11.066 -3.725 0.395 1.00 1.55 C ATOM 489 C GLY A 29 12.234 -3.032 -0.275 1.00 2.26 C ATOM 490 O GLY A 29 12.804 -3.558 -1.233 1.00 2.90 O ATOM 0 H GLY A 29 9.767 -2.104 0.638 1.00 1.21 H new ATOM 0 HA2 GLY A 29 11.437 -4.525 1.036 1.00 1.55 H new ATOM 0 HA3 GLY A 29 10.436 -4.191 -0.363 1.00 1.55 H new ATOM 494 N GLU A 30 12.570 -1.843 0.232 1.00 2.78 N ATOM 495 CA GLU A 30 13.697 -1.052 -0.264 1.00 3.75 C ATOM 496 C GLU A 30 13.503 -0.632 -1.719 1.00 4.14 C ATOM 497 O GLU A 30 13.802 -1.384 -2.650 1.00 4.74 O ATOM 498 CB GLU A 30 15.011 -1.813 -0.088 1.00 4.38 C ATOM 499 CG GLU A 30 15.400 -2.000 1.367 1.00 4.85 C ATOM 500 CD GLU A 30 15.675 -0.684 2.070 1.00 5.64 C ATOM 501 OE1 GLU A 30 14.717 0.077 2.329 1.00 5.79 O ATOM 502 OE2 GLU A 30 16.852 -0.409 2.384 1.00 6.35 O1- ATOM 0 H GLU A 30 12.066 -1.401 1.001 1.00 2.78 H new ATOM 0 HA GLU A 30 13.742 -0.140 0.332 1.00 3.75 H new ATOM 0 HB2 GLU A 30 14.925 -2.790 -0.563 1.00 4.38 H new ATOM 0 HB3 GLU A 30 15.807 -1.276 -0.605 1.00 4.38 H new ATOM 0 HG2 GLU A 30 14.601 -2.526 1.888 1.00 4.85 H new ATOM 0 HG3 GLU A 30 16.287 -2.631 1.424 1.00 4.85 H new ATOM 509 N LYS A 31 13.014 0.585 -1.902 1.00 4.30 N ATOM 510 CA LYS A 31 12.751 1.119 -3.230 1.00 5.19 C ATOM 511 C LYS A 31 13.946 1.928 -3.725 1.00 5.84 C ATOM 512 O LYS A 31 13.984 3.152 -3.601 1.00 6.55 O ATOM 513 CB LYS A 31 11.495 1.995 -3.204 1.00 5.67 C ATOM 514 CG LYS A 31 10.233 1.235 -2.829 1.00 6.00 C ATOM 515 CD LYS A 31 9.043 2.164 -2.630 1.00 6.87 C ATOM 516 CE LYS A 31 8.714 2.951 -3.891 1.00 7.65 C ATOM 517 NZ LYS A 31 8.373 2.064 -5.033 1.00 8.32 N1+ ATOM 0 H LYS A 31 12.790 1.226 -1.141 1.00 4.30 H new ATOM 0 HA LYS A 31 12.588 0.287 -3.915 1.00 5.19 H new ATOM 0 HB2 LYS A 31 11.644 2.809 -2.494 1.00 5.67 H new ATOM 0 HB3 LYS A 31 11.358 2.449 -4.185 1.00 5.67 H new ATOM 0 HG2 LYS A 31 10.001 0.511 -3.610 1.00 6.00 H new ATOM 0 HG3 LYS A 31 10.409 0.670 -1.913 1.00 6.00 H new ATOM 0 HD2 LYS A 31 8.173 1.579 -2.331 1.00 6.87 H new ATOM 0 HD3 LYS A 31 9.257 2.857 -1.816 1.00 6.87 H new ATOM 0 HE2 LYS A 31 7.878 3.621 -3.691 1.00 7.65 H new ATOM 0 HE3 LYS A 31 9.566 3.576 -4.160 1.00 7.65 H new ATOM 0 HZ1 LYS A 31 8.010 2.637 -5.821 1.00 8.32 H new ATOM 0 HZ2 LYS A 31 9.224 1.551 -5.340 1.00 8.32 H new ATOM 0 HZ3 LYS A 31 7.646 1.382 -4.738 1.00 8.32 H new HETATM 531 N NH2 A 32 14.927 1.240 -4.276 1.00 5.96 N TER 534 NH2 A 32 HETATM 535 ZN ZN A 101 2.130 3.088 -0.942 1.00 0.26 ZN