USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 hydrogens (9 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 6 HYP H : A 6 HYP N : A 5 LYS C :(H bumps) USER MOD Set 1.1: A 6 HYP OD1 : rot -12:sc= 1.75 USER MOD Set 1.2: A 22 SER OG : rot 89:sc= 2.37 USER MOD Single : A 1 ASP N :NH3+ -165:sc= 1.42 (180deg=1.07) USER MOD Single : A 5 LYS NZ :NH3+ -117:sc= 0.129 (180deg=-0.0377) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0.641 K(o=0.64,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.037 8.231 -4.437 1.00 0.00 N ATOM 2 CA ASP A 1 1.378 9.497 -4.855 1.00 0.00 C ATOM 3 C ASP A 1 1.516 10.263 -3.580 1.00 0.00 C ATOM 4 O ASP A 1 2.621 10.319 -3.046 1.00 0.00 O ATOM 5 CB ASP A 1 -0.088 9.221 -5.302 1.00 0.00 C ATOM 6 CG ASP A 1 -0.712 10.474 -5.919 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.210 10.913 -6.987 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.683 11.008 -5.323 1.00 0.00 O ATOM 0 H1 ASP A 1 2.260 7.661 -5.278 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.915 8.450 -3.924 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.398 7.695 -3.816 1.00 0.00 H new ATOM 0 HA ASP A 1 1.791 10.021 -5.717 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.105 8.406 -6.026 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.680 8.899 -4.445 1.00 0.00 H new ATOM 15 N ASP A 2 0.403 10.784 -3.021 1.00 0.00 N ATOM 16 CA ASP A 2 0.344 11.340 -1.688 1.00 0.00 C ATOM 17 C ASP A 2 0.437 10.178 -0.729 1.00 0.00 C ATOM 18 O ASP A 2 1.208 10.186 0.225 1.00 0.00 O ATOM 19 CB ASP A 2 -0.989 12.110 -1.469 1.00 0.00 C ATOM 20 CG ASP A 2 -1.006 12.849 -0.127 1.00 0.00 C ATOM 21 OD1 ASP A 2 -0.195 13.798 0.034 1.00 0.00 O ATOM 22 OD2 ASP A 2 -1.834 12.472 0.744 1.00 0.00 O ATOM 0 H ASP A 2 -0.491 10.822 -3.511 1.00 0.00 H new ATOM 0 HA ASP A 2 1.156 12.049 -1.531 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.133 12.825 -2.279 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.824 11.410 -1.509 1.00 0.00 H new ATOM 27 N CYS A 3 -0.333 9.116 -1.018 1.00 0.00 N ATOM 28 CA CYS A 3 -0.260 7.861 -0.327 1.00 0.00 C ATOM 29 C CYS A 3 0.127 6.891 -1.407 1.00 0.00 C ATOM 30 O CYS A 3 0.460 7.298 -2.525 1.00 0.00 O ATOM 31 CB CYS A 3 -1.623 7.487 0.319 1.00 0.00 C ATOM 32 SG CYS A 3 -3.048 7.611 -0.822 1.00 0.00 S ATOM 0 H CYS A 3 -1.033 9.128 -1.759 1.00 0.00 H new ATOM 0 HA CYS A 3 0.448 7.873 0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.565 6.468 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.799 8.139 1.175 1.00 0.00 H new ATOM 37 N ILE A 4 0.075 5.576 -1.124 1.00 0.00 N ATOM 38 CA ILE A 4 0.116 4.568 -2.157 1.00 0.00 C ATOM 39 C ILE A 4 -1.347 4.381 -2.503 1.00 0.00 C ATOM 40 O ILE A 4 -2.234 4.635 -1.684 1.00 0.00 O ATOM 41 CB ILE A 4 0.833 3.291 -1.723 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.269 3.618 -1.233 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.823 2.222 -2.845 1.00 0.00 C ATOM 44 CD1 ILE A 4 3.042 2.384 -0.753 1.00 0.00 C ATOM 0 H ILE A 4 0.004 5.203 -0.177 1.00 0.00 H new ATOM 0 HA ILE A 4 0.706 4.862 -3.025 1.00 0.00 H new ATOM 0 HB ILE A 4 0.288 2.858 -0.884 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.823 4.092 -2.043 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.212 4.341 -0.420 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.342 1.328 -2.500 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.207 1.969 -3.098 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.327 2.616 -3.728 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.037 2.683 -0.425 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.509 1.922 0.078 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.130 1.669 -1.571 1.00 0.00 H new ATOM 56 N LYS A 5 -1.631 4.005 -3.768 1.00 0.00 N ATOM 57 CA LYS A 5 -2.942 4.096 -4.354 1.00 0.00 C ATOM 58 C LYS A 5 -3.790 2.973 -3.808 1.00 0.00 C ATOM 59 O LYS A 5 -3.299 1.849 -3.694 1.00 0.00 O ATOM 60 CB LYS A 5 -2.879 3.975 -5.900 1.00 0.00 C ATOM 61 CG LYS A 5 -4.189 4.296 -6.643 1.00 0.00 C ATOM 62 CD LYS A 5 -4.152 3.890 -8.127 1.00 0.00 C ATOM 63 CE LYS A 5 -5.469 4.161 -8.872 1.00 0.00 C ATOM 64 NZ LYS A 5 -6.579 3.317 -8.354 1.00 0.00 N ATOM 0 H LYS A 5 -0.929 3.626 -4.403 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.370 5.067 -4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.100 4.643 -6.268 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.576 2.960 -6.156 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.015 3.782 -6.151 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.390 5.365 -6.569 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.346 4.431 -8.623 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.915 2.828 -8.199 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.734 5.213 -8.771 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.331 3.968 -9.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.915 2.685 -9.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.238 2.749 -7.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.361 3.926 -8.039 1.00 0.00 H new HETATM 78 N HYP A 6 -5.051 3.217 -3.491 1.00 0.00 N HETATM 79 CA HYP A 6 -5.955 2.094 -3.255 1.00 0.00 C HETATM 80 C HYP A 6 -6.205 1.351 -4.539 1.00 0.00 C HETATM 81 O HYP A 6 -6.580 1.991 -5.522 1.00 0.00 O HETATM 82 CB HYP A 6 -7.249 2.735 -2.731 1.00 0.00 C HETATM 83 CG HYP A 6 -6.751 3.995 -2.059 1.00 0.00 C HETATM 84 CD HYP A 6 -5.651 4.454 -2.995 1.00 0.00 C HETATM 85 OD1 HYP A 6 -6.044 3.629 -0.898 1.00 0.00 O HETATM 0 HD23 HYP A 6 -4.918 5.069 -2.474 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -6.050 5.056 -3.811 1.00 0.00 H new HETATM 0 HG HYP A 6 -7.554 4.701 -1.847 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -6.205 2.683 -0.701 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -7.947 2.956 -3.539 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -7.769 2.082 -2.031 1.00 0.00 H new HETATM 0 HA HYP A 6 -5.547 1.370 -2.550 1.00 0.00 H new ATOM 93 N TYR A 7 -5.973 0.018 -4.545 1.00 0.00 N ATOM 94 CA TYR A 7 -6.014 -0.850 -5.697 1.00 0.00 C ATOM 95 C TYR A 7 -4.834 -0.593 -6.592 1.00 0.00 C ATOM 96 O TYR A 7 -4.854 -0.905 -7.779 1.00 0.00 O ATOM 97 CB TYR A 7 -7.371 -0.909 -6.448 1.00 0.00 C ATOM 98 CG TYR A 7 -8.421 -1.349 -5.456 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.536 -2.706 -5.105 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.227 -0.409 -4.790 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.418 -3.110 -4.096 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.106 -0.807 -3.774 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.196 -2.162 -3.420 1.00 0.00 C ATOM 104 OH TYR A 7 -11.049 -2.586 -2.378 1.00 0.00 O ATOM 0 H TYR A 7 -5.742 -0.487 -3.690 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.930 -1.865 -5.309 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.622 0.067 -6.864 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.317 -1.607 -7.283 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.938 -3.444 -5.619 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.168 0.634 -5.065 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.499 -4.156 -3.838 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.713 -0.073 -3.265 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.521 -1.812 -2.007 1.00 0.00 H new ATOM 114 N GLY A 8 -3.740 -0.067 -5.999 1.00 0.00 N ATOM 115 CA GLY A 8 -2.440 -0.020 -6.615 1.00 0.00 C ATOM 116 C GLY A 8 -1.684 -1.163 -6.028 1.00 0.00 C ATOM 117 O GLY A 8 -2.068 -1.682 -4.979 1.00 0.00 O ATOM 0 H GLY A 8 -3.759 0.338 -5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.515 -0.113 -7.698 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.942 0.928 -6.410 1.00 0.00 H new ATOM 121 N PHE A 9 -0.568 -1.565 -6.678 1.00 0.00 N ATOM 122 CA PHE A 9 0.286 -2.630 -6.205 1.00 0.00 C ATOM 123 C PHE A 9 1.140 -2.010 -5.136 1.00 0.00 C ATOM 124 O PHE A 9 1.463 -0.824 -5.217 1.00 0.00 O ATOM 125 CB PHE A 9 1.166 -3.251 -7.327 1.00 0.00 C ATOM 126 CG PHE A 9 1.652 -4.628 -6.945 1.00 0.00 C ATOM 127 CD1 PHE A 9 0.862 -5.759 -7.219 1.00 0.00 C ATOM 128 CD2 PHE A 9 2.879 -4.805 -6.282 1.00 0.00 C ATOM 129 CE1 PHE A 9 1.280 -7.036 -6.822 1.00 0.00 C ATOM 130 CE2 PHE A 9 3.296 -6.079 -5.877 1.00 0.00 C ATOM 131 CZ PHE A 9 2.496 -7.196 -6.148 1.00 0.00 C ATOM 0 H PHE A 9 -0.250 -1.143 -7.551 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.315 -3.460 -5.832 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.592 -3.309 -8.252 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.020 -2.603 -7.523 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.076 -5.642 -7.741 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.507 -3.949 -6.083 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.664 -7.897 -7.036 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.234 -6.200 -5.356 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.817 -8.179 -5.837 1.00 0.00 H new ATOM 141 N CYS A 10 1.482 -2.779 -4.089 1.00 0.00 N ATOM 142 CA CYS A 10 2.123 -2.238 -2.927 1.00 0.00 C ATOM 143 C CYS A 10 3.117 -3.265 -2.497 1.00 0.00 C ATOM 144 O CYS A 10 3.235 -4.328 -3.105 1.00 0.00 O ATOM 145 CB CYS A 10 1.116 -1.924 -1.790 1.00 0.00 C ATOM 146 SG CYS A 10 -0.019 -3.309 -1.465 1.00 0.00 S ATOM 0 H CYS A 10 1.314 -3.784 -4.045 1.00 0.00 H new ATOM 0 HA CYS A 10 2.598 -1.285 -3.159 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.664 -1.686 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.538 -1.039 -2.055 1.00 0.00 H new ATOM 151 N SER A 11 3.867 -2.932 -1.442 1.00 0.00 N ATOM 152 CA SER A 11 5.031 -3.595 -0.961 1.00 0.00 C ATOM 153 C SER A 11 5.366 -2.540 0.056 1.00 0.00 C ATOM 154 O SER A 11 4.481 -1.743 0.385 1.00 0.00 O ATOM 155 CB SER A 11 6.131 -3.781 -2.046 1.00 0.00 C ATOM 156 OG SER A 11 6.298 -2.609 -2.845 1.00 0.00 O ATOM 0 H SER A 11 3.635 -2.119 -0.871 1.00 0.00 H new ATOM 0 HA SER A 11 4.921 -4.621 -0.610 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.077 -4.029 -1.564 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.869 -4.623 -2.687 1.00 0.00 H new ATOM 0 HG SER A 11 6.998 -2.765 -3.513 1.00 0.00 H new ATOM 162 N LEU A 12 6.626 -2.443 0.527 1.00 0.00 N ATOM 163 CA LEU A 12 7.061 -1.297 1.285 1.00 0.00 C ATOM 164 C LEU A 12 8.077 -0.691 0.346 1.00 0.00 C ATOM 165 O LEU A 12 9.205 -1.182 0.321 1.00 0.00 O ATOM 166 CB LEU A 12 7.690 -1.683 2.655 1.00 0.00 C ATOM 167 CG LEU A 12 7.822 -0.556 3.720 1.00 0.00 C ATOM 168 CD1 LEU A 12 8.726 0.612 3.289 1.00 0.00 C ATOM 169 CD2 LEU A 12 6.459 -0.038 4.225 1.00 0.00 C ATOM 0 H LEU A 12 7.344 -3.153 0.386 1.00 0.00 H new ATOM 0 HA LEU A 12 6.250 -0.625 1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.093 -2.487 3.086 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.684 -2.089 2.468 1.00 0.00 H new ATOM 0 HG LEU A 12 8.322 -1.043 4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.766 1.355 4.086 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.731 0.240 3.090 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.323 1.070 2.386 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.619 0.746 4.965 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.890 0.365 3.387 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.904 -0.858 4.680 1.00 0.00 H new ATOM 181 N PRO A 13 7.759 0.302 -0.485 1.00 0.00 N ATOM 182 CA PRO A 13 8.742 0.954 -1.329 1.00 0.00 C ATOM 183 C PRO A 13 9.544 1.880 -0.461 1.00 0.00 C ATOM 184 O PRO A 13 9.011 2.387 0.519 1.00 0.00 O ATOM 185 CB PRO A 13 7.909 1.747 -2.350 1.00 0.00 C ATOM 186 CG PRO A 13 6.577 2.014 -1.643 1.00 0.00 C ATOM 187 CD PRO A 13 6.402 0.785 -0.749 1.00 0.00 C ATOM 0 HA PRO A 13 9.429 0.269 -1.826 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.404 2.678 -2.627 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.763 1.178 -3.268 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.608 2.935 -1.060 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.757 2.115 -2.354 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.889 1.043 0.178 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.802 0.021 -1.244 1.00 0.00 H new ATOM 195 N ILE A 14 10.837 2.086 -0.774 1.00 0.00 N ATOM 196 CA ILE A 14 11.728 2.805 0.103 1.00 0.00 C ATOM 197 C ILE A 14 11.751 4.276 -0.240 1.00 0.00 C ATOM 198 O ILE A 14 11.804 5.120 0.654 1.00 0.00 O ATOM 199 CB ILE A 14 13.137 2.204 0.117 1.00 0.00 C ATOM 200 CG1 ILE A 14 13.796 2.099 -1.284 1.00 0.00 C ATOM 201 CG2 ILE A 14 13.028 0.824 0.807 1.00 0.00 C ATOM 202 CD1 ILE A 14 15.211 1.511 -1.261 1.00 0.00 C ATOM 0 H ILE A 14 11.272 1.756 -1.635 1.00 0.00 H new ATOM 0 HA ILE A 14 11.339 2.703 1.116 1.00 0.00 H new ATOM 0 HB ILE A 14 13.802 2.871 0.665 1.00 0.00 H new ATOM 0 HG12 ILE A 14 13.167 1.482 -1.926 1.00 0.00 H new ATOM 0 HG13 ILE A 14 13.833 3.092 -1.733 1.00 0.00 H new ATOM 0 HG21 ILE A 14 14.012 0.355 0.841 1.00 0.00 H new ATOM 0 HG22 ILE A 14 12.653 0.953 1.822 1.00 0.00 H new ATOM 0 HG23 ILE A 14 12.343 0.189 0.245 1.00 0.00 H new ATOM 0 HD11 ILE A 14 15.604 1.470 -2.277 1.00 0.00 H new ATOM 0 HD12 ILE A 14 15.856 2.139 -0.647 1.00 0.00 H new ATOM 0 HD13 ILE A 14 15.180 0.505 -0.843 1.00 0.00 H new ATOM 214 N LEU A 15 11.705 4.611 -1.551 1.00 0.00 N ATOM 215 CA LEU A 15 12.107 5.900 -2.079 1.00 0.00 C ATOM 216 C LEU A 15 11.132 6.969 -1.713 1.00 0.00 C ATOM 217 O LEU A 15 11.512 8.096 -1.410 1.00 0.00 O ATOM 218 CB LEU A 15 12.220 5.901 -3.624 1.00 0.00 C ATOM 219 CG LEU A 15 13.226 4.872 -4.189 1.00 0.00 C ATOM 220 CD1 LEU A 15 13.129 4.800 -5.725 1.00 0.00 C ATOM 221 CD2 LEU A 15 14.675 5.153 -3.742 1.00 0.00 C ATOM 0 H LEU A 15 11.378 3.967 -2.271 1.00 0.00 H new ATOM 0 HA LEU A 15 13.084 6.096 -1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.236 5.701 -4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.513 6.897 -3.955 1.00 0.00 H new ATOM 0 HG LEU A 15 12.952 3.901 -3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.846 4.070 -6.101 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.121 4.500 -6.012 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.352 5.779 -6.150 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.339 4.401 -4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.977 6.141 -4.088 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.734 5.116 -2.654 1.00 0.00 H new ATOM 233 N LYS A 16 9.840 6.617 -1.719 1.00 0.00 N ATOM 234 CA LYS A 16 8.823 7.393 -1.101 1.00 0.00 C ATOM 235 C LYS A 16 8.189 6.231 -0.441 1.00 0.00 C ATOM 236 O LYS A 16 8.219 5.138 -1.011 1.00 0.00 O ATOM 237 CB LYS A 16 7.844 8.088 -2.070 1.00 0.00 C ATOM 238 CG LYS A 16 8.543 9.191 -2.880 1.00 0.00 C ATOM 239 CD LYS A 16 7.618 9.937 -3.849 1.00 0.00 C ATOM 240 CE LYS A 16 8.362 11.032 -4.626 1.00 0.00 C ATOM 241 NZ LYS A 16 7.449 11.764 -5.543 1.00 0.00 N ATOM 0 H LYS A 16 9.494 5.768 -2.167 1.00 0.00 H new ATOM 0 HA LYS A 16 9.158 8.243 -0.506 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.418 7.350 -2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.016 8.518 -1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.984 9.910 -2.190 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.363 8.748 -3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.181 9.227 -4.551 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.794 10.384 -3.292 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.815 11.733 -3.925 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.174 10.585 -5.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.983 12.497 -6.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.036 11.098 -6.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.688 12.210 -4.992 1.00 0.00 H new ATOM 255 N ASN A 17 7.687 6.421 0.781 1.00 0.00 N ATOM 256 CA ASN A 17 7.261 5.363 1.632 1.00 0.00 C ATOM 257 C ASN A 17 6.188 6.085 2.366 1.00 0.00 C ATOM 258 O ASN A 17 6.126 7.315 2.310 1.00 0.00 O ATOM 259 CB ASN A 17 8.343 4.782 2.593 1.00 0.00 C ATOM 260 CG ASN A 17 9.105 5.851 3.387 1.00 0.00 C ATOM 261 OD1 ASN A 17 8.668 6.249 4.471 1.00 0.00 O ATOM 262 ND2 ASN A 17 10.273 6.310 2.847 1.00 0.00 N ATOM 0 H ASN A 17 7.572 7.346 1.195 1.00 0.00 H new ATOM 0 HA ASN A 17 6.975 4.460 1.092 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.864 4.096 3.292 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.056 4.198 2.011 1.00 0.00 H new ATOM 0 HD21 ASN A 17 10.823 7.011 3.343 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.595 5.952 1.948 1.00 0.00 H new ATOM 269 N GLY A 18 5.292 5.316 2.990 1.00 0.00 N ATOM 270 CA GLY A 18 4.062 5.755 3.559 1.00 0.00 C ATOM 271 C GLY A 18 3.359 4.453 3.387 1.00 0.00 C ATOM 272 O GLY A 18 4.033 3.451 3.122 1.00 0.00 O ATOM 0 H GLY A 18 5.436 4.313 3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.150 6.070 4.599 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.598 6.577 3.015 1.00 0.00 H new ATOM 276 N LEU A 19 2.020 4.420 3.507 1.00 0.00 N ATOM 277 CA LEU A 19 1.253 3.237 3.224 1.00 0.00 C ATOM 278 C LEU A 19 0.201 3.757 2.296 1.00 0.00 C ATOM 279 O LEU A 19 0.316 4.850 1.737 1.00 0.00 O ATOM 280 CB LEU A 19 0.598 2.542 4.458 1.00 0.00 C ATOM 281 CG LEU A 19 1.551 1.724 5.372 1.00 0.00 C ATOM 282 CD1 LEU A 19 2.356 0.670 4.585 1.00 0.00 C ATOM 283 CD2 LEU A 19 2.453 2.587 6.273 1.00 0.00 C ATOM 0 H LEU A 19 1.460 5.219 3.803 1.00 0.00 H new ATOM 0 HA LEU A 19 1.893 2.450 2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.115 3.307 5.065 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.187 1.876 4.099 1.00 0.00 H new ATOM 0 HG LEU A 19 0.893 1.187 6.055 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.007 0.125 5.268 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.670 -0.027 4.104 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.961 1.166 3.826 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.087 1.940 6.879 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.078 3.230 5.653 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.834 3.202 6.925 1.00 0.00 H new ATOM 295 N CYS A 20 -0.863 2.965 2.083 1.00 0.00 N ATOM 296 CA CYS A 20 -1.926 3.304 1.182 1.00 0.00 C ATOM 297 C CYS A 20 -2.924 4.105 1.933 1.00 0.00 C ATOM 298 O CYS A 20 -2.995 4.009 3.156 1.00 0.00 O ATOM 299 CB CYS A 20 -2.619 2.059 0.599 1.00 0.00 C ATOM 300 SG CYS A 20 -1.404 1.066 -0.303 1.00 0.00 S ATOM 0 H CYS A 20 -0.991 2.066 2.547 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.504 3.863 0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.066 1.469 1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.428 2.358 -0.067 1.00 0.00 H new ATOM 305 N CYS A 21 -3.747 4.899 1.214 1.00 0.00 N ATOM 306 CA CYS A 21 -4.749 5.746 1.840 1.00 0.00 C ATOM 307 C CYS A 21 -5.787 4.898 2.536 1.00 0.00 C ATOM 308 O CYS A 21 -6.265 5.235 3.614 1.00 0.00 O ATOM 309 CB CYS A 21 -5.494 6.680 0.849 1.00 0.00 C ATOM 310 SG CYS A 21 -4.582 8.187 0.374 1.00 0.00 S ATOM 0 H CYS A 21 -3.726 4.961 0.196 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.198 6.372 2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.727 6.115 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.444 6.974 1.295 1.00 0.00 H new ATOM 315 N SER A 22 -6.135 3.744 1.938 1.00 0.00 N ATOM 316 CA SER A 22 -7.070 2.796 2.490 1.00 0.00 C ATOM 317 C SER A 22 -6.354 1.820 3.399 1.00 0.00 C ATOM 318 O SER A 22 -6.964 0.911 3.958 1.00 0.00 O ATOM 319 CB SER A 22 -7.787 2.028 1.354 1.00 0.00 C ATOM 320 OG SER A 22 -6.849 1.474 0.427 1.00 0.00 O ATOM 0 H SER A 22 -5.755 3.455 1.037 1.00 0.00 H new ATOM 0 HA SER A 22 -7.813 3.341 3.073 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.395 1.230 1.780 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.466 2.701 0.829 1.00 0.00 H new ATOM 0 HG SER A 22 -6.580 0.581 0.728 1.00 0.00 H new ATOM 326 N GLY A 23 -5.027 1.985 3.570 1.00 0.00 N ATOM 327 CA GLY A 23 -4.250 1.222 4.508 1.00 0.00 C ATOM 328 C GLY A 23 -3.705 -0.030 3.895 1.00 0.00 C ATOM 329 O GLY A 23 -2.522 -0.104 3.563 1.00 0.00 O ATOM 0 H GLY A 23 -4.479 2.665 3.044 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.427 1.833 4.879 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.869 0.965 5.368 1.00 0.00 H new ATOM 333 N ALA A 24 -4.567 -1.064 3.797 1.00 0.00 N ATOM 334 CA ALA A 24 -4.134 -2.442 3.860 1.00 0.00 C ATOM 335 C ALA A 24 -3.600 -2.958 2.560 1.00 0.00 C ATOM 336 O ALA A 24 -4.309 -2.952 1.557 1.00 0.00 O ATOM 337 CB ALA A 24 -5.264 -3.388 4.291 1.00 0.00 C ATOM 0 H ALA A 24 -5.573 -0.950 3.673 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.336 -2.433 4.602 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.890 -4.411 4.323 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.621 -3.101 5.280 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.084 -3.324 3.576 1.00 0.00 H new ATOM 343 N CYS A 25 -2.342 -3.453 2.579 1.00 0.00 N ATOM 344 CA CYS A 25 -1.645 -4.007 1.446 1.00 0.00 C ATOM 345 C CYS A 25 -1.809 -5.497 1.506 1.00 0.00 C ATOM 346 O CYS A 25 -1.496 -6.102 2.528 1.00 0.00 O ATOM 347 CB CYS A 25 -0.120 -3.688 1.496 1.00 0.00 C ATOM 348 SG CYS A 25 0.826 -4.310 0.068 1.00 0.00 S ATOM 0 H CYS A 25 -1.780 -3.468 3.430 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.055 -3.577 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.011 -2.608 1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.298 -4.115 2.407 1.00 0.00 H new ATOM 353 N VAL A 26 -2.282 -6.130 0.413 1.00 0.00 N ATOM 354 CA VAL A 26 -2.399 -7.560 0.305 1.00 0.00 C ATOM 355 C VAL A 26 -1.815 -7.849 -1.063 1.00 0.00 C ATOM 356 O VAL A 26 -2.325 -8.622 -1.872 1.00 0.00 O ATOM 357 CB VAL A 26 -3.844 -8.021 0.539 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.842 -7.354 -0.439 1.00 0.00 C ATOM 359 CG2 VAL A 26 -3.949 -9.563 0.580 1.00 0.00 C ATOM 0 H VAL A 26 -2.593 -5.634 -0.422 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.864 -8.127 1.067 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.143 -7.674 1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.850 -7.714 -0.232 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.809 -6.272 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.570 -7.606 -1.464 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.986 -9.853 0.747 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.605 -9.976 -0.368 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.330 -9.948 1.390 1.00 0.00 H new ATOM 369 N GLY A 27 -0.692 -7.173 -1.388 1.00 0.00 N ATOM 370 CA GLY A 27 -0.033 -7.296 -2.671 1.00 0.00 C ATOM 371 C GLY A 27 -0.496 -6.137 -3.487 1.00 0.00 C ATOM 372 O GLY A 27 0.296 -5.317 -3.945 1.00 0.00 O ATOM 0 H GLY A 27 -0.228 -6.526 -0.751 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.051 -7.283 -2.555 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.291 -8.239 -3.153 1.00 0.00 H new ATOM 376 N VAL A 28 -1.828 -6.015 -3.637 1.00 0.00 N ATOM 377 CA VAL A 28 -2.460 -4.809 -4.090 1.00 0.00 C ATOM 378 C VAL A 28 -3.031 -4.236 -2.834 1.00 0.00 C ATOM 379 O VAL A 28 -3.235 -4.957 -1.858 1.00 0.00 O ATOM 380 CB VAL A 28 -3.544 -5.004 -5.143 1.00 0.00 C ATOM 381 CG1 VAL A 28 -2.850 -5.364 -6.472 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.568 -6.077 -4.707 1.00 0.00 C ATOM 0 H VAL A 28 -2.483 -6.771 -3.439 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.743 -4.167 -4.601 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.117 -4.086 -5.271 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.602 -5.510 -7.247 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.181 -4.555 -6.764 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.276 -6.282 -6.346 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.327 -6.191 -5.481 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.057 -7.028 -4.557 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.043 -5.769 -3.775 1.00 0.00 H new ATOM 392 N CYS A 29 -3.268 -2.913 -2.805 1.00 0.00 N ATOM 393 CA CYS A 29 -3.831 -2.283 -1.638 1.00 0.00 C ATOM 394 C CYS A 29 -5.310 -2.290 -1.725 1.00 0.00 C ATOM 395 O CYS A 29 -5.884 -2.120 -2.796 1.00 0.00 O ATOM 396 CB CYS A 29 -3.368 -0.835 -1.400 1.00 0.00 C ATOM 397 SG CYS A 29 -2.078 -0.801 -0.138 1.00 0.00 S ATOM 0 H CYS A 29 -3.074 -2.278 -3.580 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.469 -2.872 -0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.991 -0.407 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.212 -0.221 -1.086 1.00 0.00 H new ATOM 402 N ALA A 30 -5.947 -2.467 -0.564 1.00 0.00 N ATOM 403 CA ALA A 30 -7.365 -2.498 -0.421 1.00 0.00 C ATOM 404 C ALA A 30 -7.569 -1.835 0.901 1.00 0.00 C ATOM 405 O ALA A 30 -6.793 -0.961 1.289 1.00 0.00 O ATOM 406 CB ALA A 30 -7.905 -3.940 -0.379 1.00 0.00 C ATOM 0 H ALA A 30 -5.453 -2.595 0.319 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.883 -2.018 -1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.989 -3.919 -0.269 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.644 -4.454 -1.304 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.465 -4.469 0.466 1.00 0.00 H new ATOM 412 N ASP A 31 -8.595 -2.266 1.644 1.00 0.00 N ATOM 413 CA ASP A 31 -8.796 -1.968 3.029 1.00 0.00 C ATOM 414 C ASP A 31 -9.034 -3.379 3.456 1.00 0.00 C ATOM 415 O ASP A 31 -9.304 -4.222 2.597 1.00 0.00 O ATOM 416 CB ASP A 31 -9.992 -1.031 3.371 1.00 0.00 C ATOM 417 CG ASP A 31 -11.266 -1.346 2.576 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.905 -2.393 2.859 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.620 -0.531 1.681 1.00 0.00 O ATOM 0 H ASP A 31 -9.331 -2.858 1.259 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.992 -1.404 3.502 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.210 -1.108 4.436 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.700 0.002 3.179 1.00 0.00 H new ATOM 424 N LEU A 32 -8.887 -3.694 4.747 1.00 0.00 N ATOM 425 CA LEU A 32 -8.974 -5.032 5.222 1.00 0.00 C ATOM 426 C LEU A 32 -9.235 -4.660 6.682 1.00 0.00 C ATOM 427 O LEU A 32 -8.983 -3.491 7.016 1.00 0.00 O ATOM 428 CB LEU A 32 -7.638 -5.805 5.065 1.00 0.00 C ATOM 429 CG LEU A 32 -7.668 -7.320 5.358 1.00 0.00 C ATOM 430 CD1 LEU A 32 -8.667 -8.071 4.458 1.00 0.00 C ATOM 431 CD2 LEU A 32 -6.251 -7.911 5.210 1.00 0.00 C ATOM 0 H LEU A 32 -8.704 -3.006 5.477 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.691 -5.686 4.726 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -7.283 -5.664 4.044 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.902 -5.347 5.725 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.010 -7.451 6.385 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.651 -9.133 4.703 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.670 -7.677 4.620 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -8.388 -7.936 3.413 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.279 -8.981 5.418 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.893 -7.749 4.193 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.578 -7.422 5.914 1.00 0.00 H new HETATM 443 N NH2 A 33 -9.744 -5.605 7.511 1.00 0.00 N TER 446 NH2 A 33