USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -111:sc= 0.0711 (180deg=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -62:sc= -1.11! USER MOD Single : A 11 CYS SG : rot 8:sc= -2.13! USER MOD Single : A 12 SER OG : rot 12:sc= 0.629 USER MOD Single : A 13 LYS NZ :NH3+ -126:sc= -1.16 (180deg=-3.98!) USER MOD Single : A 22 GLN : amide:sc= -0.536 K(o=-0.54,f=-1.4!) USER MOD Single : A 24 LYS NZ :NH3+ 159:sc= 0.388 (180deg=0.244) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.993 -10.821 11.961 1.00 0.00 N ATOM 2 CA MET A 1 -1.747 -11.947 11.340 1.00 0.00 C ATOM 3 C MET A 1 -1.292 -12.125 9.888 1.00 0.00 C ATOM 4 O MET A 1 -0.809 -11.194 9.273 1.00 0.00 O ATOM 5 CB MET A 1 -3.246 -11.637 11.378 1.00 0.00 C ATOM 6 CG MET A 1 -3.828 -12.097 12.715 1.00 0.00 C ATOM 7 SD MET A 1 -5.584 -12.480 12.508 1.00 0.00 S ATOM 8 CE MET A 1 -5.532 -14.151 13.197 1.00 0.00 C ATOM 0 H1 MET A 1 -0.343 -11.194 12.682 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.449 -10.322 11.229 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.661 -10.160 12.406 1.00 0.00 H new ATOM 0 HA MET A 1 -1.555 -12.866 11.893 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.410 -10.568 11.246 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.753 -12.141 10.556 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.293 -12.976 13.074 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.701 -11.318 13.467 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.530 -14.588 13.168 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.850 -14.766 12.610 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.184 -14.108 14.229 1.00 0.00 H new ATOM 20 N PRO A 2 -1.454 -13.322 9.385 1.00 0.00 N ATOM 21 CA PRO A 2 -1.062 -13.667 8.006 1.00 0.00 C ATOM 22 C PRO A 2 -2.092 -13.148 7.002 1.00 0.00 C ATOM 23 O PRO A 2 -1.749 -12.641 5.953 1.00 0.00 O ATOM 24 CB PRO A 2 -1.034 -15.198 8.016 1.00 0.00 C ATOM 25 CG PRO A 2 -1.939 -15.645 9.189 1.00 0.00 C ATOM 26 CD PRO A 2 -2.043 -14.444 10.146 1.00 0.00 C ATOM 0 HA PRO A 2 -0.110 -13.226 7.711 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -1.398 -15.599 7.070 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.017 -15.567 8.148 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.924 -15.939 8.828 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.515 -16.510 9.698 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -3.079 -14.240 10.418 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.499 -14.625 11.073 1.00 0.00 H new ATOM 34 N LEU A 3 -3.349 -13.272 7.314 1.00 0.00 N ATOM 35 CA LEU A 3 -4.400 -12.789 6.380 1.00 0.00 C ATOM 36 C LEU A 3 -4.296 -11.271 6.247 1.00 0.00 C ATOM 37 O LEU A 3 -4.746 -10.688 5.280 1.00 0.00 O ATOM 38 CB LEU A 3 -5.774 -13.167 6.933 1.00 0.00 C ATOM 39 CG LEU A 3 -6.232 -14.481 6.301 1.00 0.00 C ATOM 40 CD1 LEU A 3 -6.993 -15.311 7.335 1.00 0.00 C ATOM 41 CD2 LEU A 3 -7.149 -14.178 5.116 1.00 0.00 C ATOM 0 H LEU A 3 -3.695 -13.688 8.178 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.266 -13.247 5.400 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.726 -13.269 8.017 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.494 -12.377 6.719 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.363 -15.042 5.958 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.318 -16.247 6.882 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.340 -15.525 8.181 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.864 -14.753 7.680 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.478 -15.113 4.662 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.017 -13.617 5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.606 -13.588 4.378 1.00 0.00 H new ATOM 53 N VAL A 4 -3.696 -10.627 7.208 1.00 0.00 N ATOM 54 CA VAL A 4 -3.551 -9.148 7.137 1.00 0.00 C ATOM 55 C VAL A 4 -2.366 -8.811 6.233 1.00 0.00 C ATOM 56 O VAL A 4 -2.267 -7.725 5.698 1.00 0.00 O ATOM 57 CB VAL A 4 -3.300 -8.590 8.539 1.00 0.00 C ATOM 58 CG1 VAL A 4 -3.526 -7.078 8.534 1.00 0.00 C ATOM 59 CG2 VAL A 4 -4.267 -9.247 9.528 1.00 0.00 C ATOM 0 H VAL A 4 -3.299 -11.062 8.041 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.462 -8.706 6.734 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.273 -8.802 8.837 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.347 -6.680 9.533 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.839 -6.610 7.829 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.553 -6.865 8.237 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.090 -8.851 10.528 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.293 -9.033 9.230 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.107 -10.325 9.531 1.00 0.00 H new ATOM 69 N ASP A 5 -1.470 -9.743 6.053 1.00 0.00 N ATOM 70 CA ASP A 5 -0.294 -9.485 5.177 1.00 0.00 C ATOM 71 C ASP A 5 -0.771 -9.357 3.729 1.00 0.00 C ATOM 72 O ASP A 5 -0.192 -8.648 2.931 1.00 0.00 O ATOM 73 CB ASP A 5 0.694 -10.648 5.288 1.00 0.00 C ATOM 74 CG ASP A 5 1.982 -10.298 4.541 1.00 0.00 C ATOM 75 OD1 ASP A 5 1.887 -9.865 3.405 1.00 0.00 O ATOM 76 OD2 ASP A 5 3.043 -10.470 5.118 1.00 0.00 O ATOM 0 H ASP A 5 -1.502 -10.671 6.475 1.00 0.00 H new ATOM 0 HA ASP A 5 0.200 -8.564 5.487 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.913 -10.854 6.336 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.254 -11.554 4.871 1.00 0.00 H new ATOM 81 N PHE A 6 -1.831 -10.039 3.386 1.00 0.00 N ATOM 82 CA PHE A 6 -2.354 -9.962 1.993 1.00 0.00 C ATOM 83 C PHE A 6 -3.090 -8.634 1.801 1.00 0.00 C ATOM 84 O PHE A 6 -3.244 -8.153 0.696 1.00 0.00 O ATOM 85 CB PHE A 6 -3.320 -11.122 1.748 1.00 0.00 C ATOM 86 CG PHE A 6 -3.085 -11.690 0.369 1.00 0.00 C ATOM 87 CD1 PHE A 6 -3.662 -11.074 -0.749 1.00 0.00 C ATOM 88 CD2 PHE A 6 -2.291 -12.832 0.208 1.00 0.00 C ATOM 89 CE1 PHE A 6 -3.443 -11.600 -2.027 1.00 0.00 C ATOM 90 CE2 PHE A 6 -2.074 -13.357 -1.071 1.00 0.00 C ATOM 91 CZ PHE A 6 -2.649 -12.742 -2.188 1.00 0.00 C ATOM 0 H PHE A 6 -2.358 -10.647 4.013 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.526 -10.025 1.287 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.174 -11.896 2.501 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.350 -10.777 1.840 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.275 -10.194 -0.625 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.846 -13.307 1.070 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.887 -11.125 -2.890 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.462 -14.238 -1.196 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.481 -13.148 -3.175 1.00 0.00 H new ATOM 101 N PHE A 7 -3.548 -8.039 2.869 1.00 0.00 N ATOM 102 CA PHE A 7 -4.274 -6.744 2.746 1.00 0.00 C ATOM 103 C PHE A 7 -3.261 -5.613 2.555 1.00 0.00 C ATOM 104 O PHE A 7 -3.595 -4.537 2.099 1.00 0.00 O ATOM 105 CB PHE A 7 -5.087 -6.494 4.018 1.00 0.00 C ATOM 106 CG PHE A 7 -6.111 -5.416 3.756 1.00 0.00 C ATOM 107 CD1 PHE A 7 -5.757 -4.068 3.892 1.00 0.00 C ATOM 108 CD2 PHE A 7 -7.413 -5.763 3.377 1.00 0.00 C ATOM 109 CE1 PHE A 7 -6.705 -3.067 3.649 1.00 0.00 C ATOM 110 CE2 PHE A 7 -8.361 -4.762 3.134 1.00 0.00 C ATOM 111 CZ PHE A 7 -8.007 -3.414 3.269 1.00 0.00 C ATOM 0 H PHE A 7 -3.451 -8.394 3.820 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.946 -6.780 1.888 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -5.582 -7.413 4.332 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.427 -6.193 4.831 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.752 -3.801 4.184 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.686 -6.803 3.272 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -6.432 -2.027 3.755 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.366 -5.030 2.842 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.738 -2.642 3.080 1.00 0.00 H new ATOM 121 N CYS A 8 -2.025 -5.849 2.901 1.00 0.00 N ATOM 122 CA CYS A 8 -0.989 -4.789 2.739 1.00 0.00 C ATOM 123 C CYS A 8 -0.398 -4.868 1.331 1.00 0.00 C ATOM 124 O CYS A 8 0.131 -3.902 0.817 1.00 0.00 O ATOM 125 CB CYS A 8 0.120 -4.997 3.772 1.00 0.00 C ATOM 126 SG CYS A 8 0.233 -3.540 4.842 1.00 0.00 S ATOM 0 H CYS A 8 -1.687 -6.730 3.289 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.443 -3.809 2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.087 -5.885 4.370 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.072 -5.167 3.269 1.00 0.00 H new ATOM 0 HG CYS A 8 1.174 -3.719 5.721 1.00 0.00 H new ATOM 132 N GLU A 9 -0.488 -6.007 0.701 1.00 0.00 N ATOM 133 CA GLU A 9 0.066 -6.137 -0.678 1.00 0.00 C ATOM 134 C GLU A 9 -0.967 -5.614 -1.671 1.00 0.00 C ATOM 135 O GLU A 9 -0.647 -5.242 -2.782 1.00 0.00 O ATOM 136 CB GLU A 9 0.371 -7.607 -0.995 1.00 0.00 C ATOM 137 CG GLU A 9 0.526 -8.400 0.304 1.00 0.00 C ATOM 138 CD GLU A 9 1.311 -9.685 0.031 1.00 0.00 C ATOM 139 OE1 GLU A 9 1.873 -9.796 -1.045 1.00 0.00 O ATOM 140 OE2 GLU A 9 1.335 -10.537 0.904 1.00 0.00 O ATOM 0 H GLU A 9 -0.919 -6.851 1.079 1.00 0.00 H new ATOM 0 HA GLU A 9 0.990 -5.563 -0.751 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.432 -8.032 -1.597 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.284 -7.678 -1.586 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.044 -7.797 1.050 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.455 -8.641 0.714 1.00 0.00 H new ATOM 147 N THR A 10 -2.211 -5.585 -1.276 1.00 0.00 N ATOM 148 CA THR A 10 -3.269 -5.091 -2.188 1.00 0.00 C ATOM 149 C THR A 10 -3.715 -3.708 -1.744 1.00 0.00 C ATOM 150 O THR A 10 -4.858 -3.323 -1.893 1.00 0.00 O ATOM 151 CB THR A 10 -4.445 -6.051 -2.151 1.00 0.00 C ATOM 152 OG1 THR A 10 -4.309 -6.924 -1.038 1.00 0.00 O ATOM 153 CG2 THR A 10 -4.452 -6.857 -3.440 1.00 0.00 C ATOM 0 H THR A 10 -2.536 -5.884 -0.357 1.00 0.00 H new ATOM 0 HA THR A 10 -2.883 -5.031 -3.205 1.00 0.00 H new ATOM 0 HB THR A 10 -5.379 -5.498 -2.055 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.491 -7.455 -1.137 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.291 -7.552 -3.430 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.550 -6.182 -4.290 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.520 -7.415 -3.525 1.00 0.00 H new ATOM 161 N CYS A 11 -2.809 -2.965 -1.201 1.00 0.00 N ATOM 162 CA CYS A 11 -3.139 -1.594 -0.733 1.00 0.00 C ATOM 163 C CYS A 11 -3.565 -0.730 -1.930 1.00 0.00 C ATOM 164 O CYS A 11 -4.602 -0.954 -2.522 1.00 0.00 O ATOM 165 CB CYS A 11 -1.910 -0.992 -0.051 1.00 0.00 C ATOM 166 SG CYS A 11 -1.755 -1.670 1.621 1.00 0.00 S ATOM 0 H CYS A 11 -1.839 -3.247 -1.057 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.963 -1.631 -0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.014 -1.215 -0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.000 0.093 -0.008 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.618 -2.629 1.782 1.00 0.00 H new ATOM 172 N SER A 12 -2.786 0.257 -2.290 1.00 0.00 N ATOM 173 CA SER A 12 -3.169 1.124 -3.445 1.00 0.00 C ATOM 174 C SER A 12 -1.921 1.750 -4.080 1.00 0.00 C ATOM 175 O SER A 12 -2.019 2.655 -4.885 1.00 0.00 O ATOM 176 CB SER A 12 -4.088 2.242 -2.956 1.00 0.00 C ATOM 177 OG SER A 12 -5.378 1.707 -2.686 1.00 0.00 O ATOM 0 H SER A 12 -1.905 0.500 -1.837 1.00 0.00 H new ATOM 0 HA SER A 12 -3.681 0.512 -4.188 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.676 2.699 -2.056 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.158 3.027 -3.709 1.00 0.00 H new ATOM 0 HG SER A 12 -5.333 0.728 -2.686 1.00 0.00 H new ATOM 183 N LYS A 13 -0.750 1.283 -3.738 1.00 0.00 N ATOM 184 CA LYS A 13 0.481 1.868 -4.339 1.00 0.00 C ATOM 185 C LYS A 13 1.328 0.756 -4.942 1.00 0.00 C ATOM 186 O LYS A 13 2.382 0.438 -4.429 1.00 0.00 O ATOM 187 CB LYS A 13 1.309 2.584 -3.274 1.00 0.00 C ATOM 188 CG LYS A 13 0.544 3.791 -2.740 1.00 0.00 C ATOM 189 CD LYS A 13 0.269 3.601 -1.245 1.00 0.00 C ATOM 190 CE LYS A 13 -0.341 2.219 -1.007 1.00 0.00 C ATOM 191 NZ LYS A 13 -0.936 2.168 0.359 1.00 0.00 N ATOM 0 H LYS A 13 -0.594 0.526 -3.072 1.00 0.00 H new ATOM 0 HA LYS A 13 0.184 2.582 -5.108 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.538 1.898 -2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.261 2.905 -3.697 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.121 4.701 -2.902 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.395 3.909 -3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.195 3.703 -0.679 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.410 4.376 -0.889 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.105 2.013 -1.756 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.424 1.449 -1.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.545 1.356 0.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.710 3.046 0.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.968 2.067 0.284 1.00 0.00 H new ATOM 205 N PRO A 14 0.853 0.204 -6.021 1.00 0.00 N ATOM 206 CA PRO A 14 1.567 -0.865 -6.716 1.00 0.00 C ATOM 207 C PRO A 14 2.714 -0.253 -7.524 1.00 0.00 C ATOM 208 O PRO A 14 3.569 -0.946 -8.040 1.00 0.00 O ATOM 209 CB PRO A 14 0.500 -1.484 -7.623 1.00 0.00 C ATOM 210 CG PRO A 14 -0.590 -0.401 -7.811 1.00 0.00 C ATOM 211 CD PRO A 14 -0.425 0.595 -6.647 1.00 0.00 C ATOM 0 HA PRO A 14 2.013 -1.609 -6.056 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.927 -1.777 -8.582 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.081 -2.384 -7.173 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.475 0.102 -8.771 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.585 -0.847 -7.802 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.396 1.625 -7.004 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.253 0.525 -5.941 1.00 0.00 H new ATOM 219 N TRP A 15 2.740 1.051 -7.615 1.00 0.00 N ATOM 220 CA TRP A 15 3.831 1.732 -8.364 1.00 0.00 C ATOM 221 C TRP A 15 4.837 2.291 -7.358 1.00 0.00 C ATOM 222 O TRP A 15 6.021 2.362 -7.623 1.00 0.00 O ATOM 223 CB TRP A 15 3.275 2.887 -9.211 1.00 0.00 C ATOM 224 CG TRP A 15 1.815 3.077 -8.957 1.00 0.00 C ATOM 225 CD1 TRP A 15 1.270 3.964 -8.094 1.00 0.00 C ATOM 226 CD2 TRP A 15 0.709 2.370 -9.570 1.00 0.00 C ATOM 227 NE1 TRP A 15 -0.108 3.844 -8.144 1.00 0.00 N ATOM 228 CE2 TRP A 15 -0.502 2.871 -9.044 1.00 0.00 C ATOM 229 CE3 TRP A 15 0.651 1.352 -10.526 1.00 0.00 C ATOM 230 CZ2 TRP A 15 -1.737 2.371 -9.458 1.00 0.00 C ATOM 231 CZ3 TRP A 15 -0.587 0.843 -10.950 1.00 0.00 C ATOM 232 CH2 TRP A 15 -1.780 1.353 -10.416 1.00 0.00 C ATOM 0 H TRP A 15 2.048 1.674 -7.200 1.00 0.00 H new ATOM 0 HA TRP A 15 4.307 1.012 -9.030 1.00 0.00 H new ATOM 0 HB2 TRP A 15 3.812 3.806 -8.977 1.00 0.00 H new ATOM 0 HB3 TRP A 15 3.441 2.681 -10.268 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.819 4.652 -7.469 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.753 4.404 -7.586 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.565 0.954 -10.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -2.652 2.767 -9.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.621 0.057 -11.689 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.731 0.960 -10.744 1.00 0.00 H new ATOM 243 N LEU A 16 4.375 2.686 -6.200 1.00 0.00 N ATOM 244 CA LEU A 16 5.310 3.236 -5.179 1.00 0.00 C ATOM 245 C LEU A 16 6.167 2.113 -4.612 1.00 0.00 C ATOM 246 O LEU A 16 7.044 2.339 -3.801 1.00 0.00 O ATOM 247 CB LEU A 16 4.538 3.865 -4.026 1.00 0.00 C ATOM 248 CG LEU A 16 3.533 4.892 -4.549 1.00 0.00 C ATOM 249 CD1 LEU A 16 3.101 5.802 -3.398 1.00 0.00 C ATOM 250 CD2 LEU A 16 4.185 5.740 -5.643 1.00 0.00 C ATOM 0 H LEU A 16 3.395 2.651 -5.920 1.00 0.00 H new ATOM 0 HA LEU A 16 5.931 3.991 -5.662 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.016 3.090 -3.465 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.232 4.345 -3.336 1.00 0.00 H new ATOM 0 HG LEU A 16 2.666 4.375 -4.960 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.384 6.537 -3.764 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.638 5.202 -2.614 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.973 6.316 -2.994 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.466 6.471 -6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.052 6.259 -5.233 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.502 5.095 -6.463 1.00 0.00 H new ATOM 262 N VAL A 17 5.916 0.902 -5.013 1.00 0.00 N ATOM 263 CA VAL A 17 6.712 -0.229 -4.475 1.00 0.00 C ATOM 264 C VAL A 17 8.207 0.038 -4.678 1.00 0.00 C ATOM 265 O VAL A 17 9.050 -0.608 -4.088 1.00 0.00 O ATOM 266 CB VAL A 17 6.317 -1.520 -5.194 1.00 0.00 C ATOM 267 CG1 VAL A 17 6.341 -1.288 -6.706 1.00 0.00 C ATOM 268 CG2 VAL A 17 7.309 -2.629 -4.834 1.00 0.00 C ATOM 0 H VAL A 17 5.196 0.647 -5.689 1.00 0.00 H new ATOM 0 HA VAL A 17 6.512 -0.331 -3.408 1.00 0.00 H new ATOM 0 HB VAL A 17 5.314 -1.815 -4.886 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.060 -2.207 -7.220 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.636 -0.498 -6.964 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.345 -0.993 -7.013 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.028 -3.549 -5.346 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.312 -2.334 -5.142 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.295 -2.795 -3.757 1.00 0.00 H new ATOM 278 N GLY A 18 8.540 0.979 -5.513 1.00 0.00 N ATOM 279 CA GLY A 18 9.975 1.286 -5.767 1.00 0.00 C ATOM 280 C GLY A 18 10.704 1.587 -4.457 1.00 0.00 C ATOM 281 O GLY A 18 11.513 0.801 -4.007 1.00 0.00 O ATOM 0 H GLY A 18 7.877 1.553 -6.034 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.450 0.442 -6.267 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.056 2.141 -6.438 1.00 0.00 H new ATOM 285 N TRP A 19 10.457 2.717 -3.840 1.00 0.00 N ATOM 286 CA TRP A 19 11.195 3.002 -2.581 1.00 0.00 C ATOM 287 C TRP A 19 10.727 2.068 -1.464 1.00 0.00 C ATOM 288 O TRP A 19 11.274 2.069 -0.379 1.00 0.00 O ATOM 289 CB TRP A 19 11.061 4.470 -2.145 1.00 0.00 C ATOM 290 CG TRP A 19 9.716 5.050 -2.436 1.00 0.00 C ATOM 291 CD1 TRP A 19 9.455 5.937 -3.424 1.00 0.00 C ATOM 292 CD2 TRP A 19 8.466 4.853 -1.722 1.00 0.00 C ATOM 293 NE1 TRP A 19 8.123 6.298 -3.359 1.00 0.00 N ATOM 294 CE2 TRP A 19 7.470 5.652 -2.328 1.00 0.00 C ATOM 295 CE3 TRP A 19 8.101 4.063 -0.620 1.00 0.00 C ATOM 296 CZ2 TRP A 19 6.160 5.673 -1.853 1.00 0.00 C ATOM 297 CZ3 TRP A 19 6.781 4.076 -0.144 1.00 0.00 C ATOM 298 CH2 TRP A 19 5.813 4.880 -0.759 1.00 0.00 C ATOM 0 H TRP A 19 9.796 3.432 -4.145 1.00 0.00 H new ATOM 0 HA TRP A 19 12.251 2.821 -2.780 1.00 0.00 H new ATOM 0 HB2 TRP A 19 11.258 4.544 -1.075 1.00 0.00 H new ATOM 0 HB3 TRP A 19 11.823 5.063 -2.651 1.00 0.00 H new ATOM 0 HD1 TRP A 19 10.171 6.303 -4.145 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.677 6.960 -3.994 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.840 3.442 -0.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.419 6.299 -2.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.510 3.462 0.702 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.799 4.886 -0.387 1.00 0.00 H new ATOM 309 N TRP A 20 9.751 1.239 -1.722 1.00 0.00 N ATOM 310 CA TRP A 20 9.308 0.286 -0.667 1.00 0.00 C ATOM 311 C TRP A 20 10.444 -0.697 -0.420 1.00 0.00 C ATOM 312 O TRP A 20 10.632 -1.192 0.672 1.00 0.00 O ATOM 313 CB TRP A 20 8.098 -0.502 -1.148 1.00 0.00 C ATOM 314 CG TRP A 20 6.838 0.149 -0.706 1.00 0.00 C ATOM 315 CD1 TRP A 20 6.755 1.301 -0.031 1.00 0.00 C ATOM 316 CD2 TRP A 20 5.477 -0.302 -0.909 1.00 0.00 C ATOM 317 NE1 TRP A 20 5.421 1.593 0.189 1.00 0.00 N ATOM 318 CE2 TRP A 20 4.594 0.627 -0.331 1.00 0.00 C ATOM 319 CE3 TRP A 20 4.943 -1.422 -1.535 1.00 0.00 C ATOM 320 CZ2 TRP A 20 3.211 0.449 -0.373 1.00 0.00 C ATOM 321 CZ3 TRP A 20 3.554 -1.618 -1.588 1.00 0.00 C ATOM 322 CH2 TRP A 20 2.687 -0.683 -1.005 1.00 0.00 C ATOM 0 H TRP A 20 9.247 1.181 -2.607 1.00 0.00 H new ATOM 0 HA TRP A 20 9.047 0.835 0.238 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.114 -0.574 -2.235 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.143 -1.520 -0.760 1.00 0.00 H new ATOM 0 HD1 TRP A 20 7.592 1.904 0.289 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.091 2.425 0.678 1.00 0.00 H new ATOM 0 HE3 TRP A 20 5.603 -2.149 -1.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 2.553 1.177 0.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.152 -2.492 -2.079 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.619 -0.836 -1.044 1.00 0.00 H new ATOM 333 N ASP A 21 11.194 -0.990 -1.446 1.00 0.00 N ATOM 334 CA ASP A 21 12.328 -1.945 -1.308 1.00 0.00 C ATOM 335 C ASP A 21 13.184 -1.551 -0.100 1.00 0.00 C ATOM 336 O ASP A 21 13.323 -2.300 0.838 1.00 0.00 O ATOM 337 CB ASP A 21 13.172 -1.909 -2.589 1.00 0.00 C ATOM 338 CG ASP A 21 14.562 -2.493 -2.318 1.00 0.00 C ATOM 339 OD1 ASP A 21 15.383 -1.785 -1.758 1.00 0.00 O ATOM 340 OD2 ASP A 21 14.781 -3.640 -2.675 1.00 0.00 O ATOM 0 H ASP A 21 11.068 -0.605 -2.382 1.00 0.00 H new ATOM 0 HA ASP A 21 11.948 -2.955 -1.156 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.677 -2.477 -3.376 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.263 -0.883 -2.946 1.00 0.00 H new ATOM 345 N GLN A 22 13.761 -0.383 -0.110 1.00 0.00 N ATOM 346 CA GLN A 22 14.602 0.028 1.050 1.00 0.00 C ATOM 347 C GLN A 22 13.763 -0.026 2.330 1.00 0.00 C ATOM 348 O GLN A 22 14.286 -0.109 3.424 1.00 0.00 O ATOM 349 CB GLN A 22 15.112 1.456 0.834 1.00 0.00 C ATOM 350 CG GLN A 22 13.924 2.419 0.771 1.00 0.00 C ATOM 351 CD GLN A 22 14.425 3.856 0.928 1.00 0.00 C ATOM 352 OE1 GLN A 22 15.363 4.110 1.656 1.00 0.00 O ATOM 353 NE2 GLN A 22 13.832 4.815 0.269 1.00 0.00 N ATOM 0 H GLN A 22 13.689 0.301 -0.864 1.00 0.00 H new ATOM 0 HA GLN A 22 15.451 -0.649 1.141 1.00 0.00 H new ATOM 0 HB2 GLN A 22 15.782 1.741 1.645 1.00 0.00 H new ATOM 0 HB3 GLN A 22 15.688 1.512 -0.090 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.401 2.306 -0.178 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.209 2.184 1.559 1.00 0.00 H new ATOM 0 HE21 GLN A 22 13.044 4.602 -0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 22 14.157 5.777 0.366 1.00 0.00 H new ATOM 362 N PHE A 23 12.465 0.033 2.203 1.00 0.00 N ATOM 363 CA PHE A 23 11.591 -0.003 3.412 1.00 0.00 C ATOM 364 C PHE A 23 11.386 -1.444 3.900 1.00 0.00 C ATOM 365 O PHE A 23 11.101 -1.672 5.059 1.00 0.00 O ATOM 366 CB PHE A 23 10.223 0.603 3.083 1.00 0.00 C ATOM 367 CG PHE A 23 9.288 0.344 4.241 1.00 0.00 C ATOM 368 CD1 PHE A 23 8.551 -0.845 4.290 1.00 0.00 C ATOM 369 CD2 PHE A 23 9.173 1.282 5.273 1.00 0.00 C ATOM 370 CE1 PHE A 23 7.697 -1.097 5.368 1.00 0.00 C ATOM 371 CE2 PHE A 23 8.320 1.030 6.354 1.00 0.00 C ATOM 372 CZ PHE A 23 7.581 -0.159 6.401 1.00 0.00 C ATOM 0 H PHE A 23 11.971 0.105 1.314 1.00 0.00 H new ATOM 0 HA PHE A 23 12.080 0.573 4.197 1.00 0.00 H new ATOM 0 HB2 PHE A 23 10.317 1.674 2.905 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.824 0.162 2.169 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.642 -1.569 3.494 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.742 2.199 5.236 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.128 -2.014 5.404 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.232 1.752 7.152 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.922 -0.352 7.234 1.00 0.00 H new ATOM 382 N LYS A 24 11.501 -2.420 3.038 1.00 0.00 N ATOM 383 CA LYS A 24 11.279 -3.825 3.490 1.00 0.00 C ATOM 384 C LYS A 24 12.012 -4.067 4.811 1.00 0.00 C ATOM 385 O LYS A 24 11.661 -4.942 5.578 1.00 0.00 O ATOM 386 CB LYS A 24 11.748 -4.816 2.417 1.00 0.00 C ATOM 387 CG LYS A 24 13.251 -5.061 2.527 1.00 0.00 C ATOM 388 CD LYS A 24 13.898 -4.742 1.193 1.00 0.00 C ATOM 389 CE LYS A 24 14.682 -5.956 0.693 1.00 0.00 C ATOM 390 NZ LYS A 24 14.610 -6.013 -0.794 1.00 0.00 N ATOM 0 H LYS A 24 11.736 -2.308 2.052 1.00 0.00 H new ATOM 0 HA LYS A 24 10.212 -3.982 3.649 1.00 0.00 H new ATOM 0 HB2 LYS A 24 11.212 -5.759 2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.510 -4.427 1.427 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.678 -4.437 3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.445 -6.098 2.802 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.135 -4.466 0.465 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.564 -3.885 1.297 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.721 -5.890 1.016 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.272 -6.870 1.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.397 -6.588 -1.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.707 -6.441 -1.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.676 -5.050 -1.182 1.00 0.00 H new ATOM 404 N ARG A 25 13.021 -3.291 5.081 1.00 0.00 N ATOM 405 CA ARG A 25 13.780 -3.460 6.354 1.00 0.00 C ATOM 406 C ARG A 25 13.640 -2.189 7.196 1.00 0.00 C ATOM 407 O ARG A 25 12.938 -2.174 8.187 1.00 0.00 O ATOM 408 CB ARG A 25 15.273 -3.715 6.069 1.00 0.00 C ATOM 409 CG ARG A 25 15.509 -3.949 4.571 1.00 0.00 C ATOM 410 CD ARG A 25 16.986 -3.742 4.239 1.00 0.00 C ATOM 411 NE ARG A 25 17.287 -2.283 4.225 1.00 0.00 N ATOM 412 CZ ARG A 25 17.223 -1.608 3.108 1.00 0.00 C ATOM 413 NH1 ARG A 25 17.618 -2.150 1.988 1.00 0.00 N ATOM 414 NH2 ARG A 25 16.765 -0.386 3.113 1.00 0.00 N ATOM 0 H ARG A 25 13.356 -2.543 4.474 1.00 0.00 H new ATOM 0 HA ARG A 25 13.374 -4.317 6.892 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.863 -2.863 6.406 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.613 -4.582 6.635 1.00 0.00 H new ATOM 0 HG2 ARG A 25 15.204 -4.960 4.299 1.00 0.00 H new ATOM 0 HG3 ARG A 25 14.896 -3.263 3.986 1.00 0.00 H new ATOM 0 HD2 ARG A 25 17.611 -4.247 4.976 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.218 -4.182 3.269 1.00 0.00 H new ATOM 0 HE ARG A 25 17.544 -1.809 5.091 1.00 0.00 H new ATOM 0 HH11 ARG A 25 17.978 -3.104 1.982 1.00 0.00 H new ATOM 0 HH12 ARG A 25 17.566 -1.619 1.118 1.00 0.00 H new ATOM 0 HH21 ARG A 25 16.458 0.040 3.987 1.00 0.00 H new ATOM 0 HH22 ARG A 25 16.714 0.143 2.242 1.00 0.00 H new HETATM 428 N NH2 A 26 14.285 -1.112 6.840 1.00 0.00 N TER 431 NH2 A 26