USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 178 hydrogens (0 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -106:sc= 1.26 USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= 0.00162 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.108 X(o=-0.11,f=-0.0065) USER MOD Single : A 19 CYS SG : rot -23:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.294 0.734 -1.581 1.00 51.32 N ATOM 2 CA PHE A 1 2.422 -0.426 -1.727 1.00 41.43 C ATOM 3 C PHE A 1 3.237 -1.689 -1.990 1.00 50.30 C ATOM 4 O PHE A 1 3.953 -1.783 -2.988 1.00 75.31 O ATOM 5 CB PHE A 1 1.426 -0.201 -2.867 1.00 22.30 C ATOM 6 CG PHE A 1 0.249 0.645 -2.476 1.00 54.21 C ATOM 7 CD1 PHE A 1 -0.101 1.757 -3.225 1.00 11.20 C ATOM 8 CD2 PHE A 1 -0.508 0.329 -1.359 1.00 53.14 C ATOM 9 CE1 PHE A 1 -1.184 2.538 -2.868 1.00 54.13 C ATOM 10 CE2 PHE A 1 -1.593 1.106 -0.998 1.00 62.01 C ATOM 11 CZ PHE A 1 -1.931 2.212 -1.753 1.00 5.53 C ATOM 0 H1 PHE A 1 2.718 1.581 -1.403 1.00 51.32 H new ATOM 0 H2 PHE A 1 3.943 0.582 -0.782 1.00 51.32 H new ATOM 0 H3 PHE A 1 3.844 0.867 -2.454 1.00 51.32 H new ATOM 0 HA PHE A 1 1.873 -0.557 -0.795 1.00 41.43 H new ATOM 0 HB2 PHE A 1 1.942 0.273 -3.702 1.00 22.30 H new ATOM 0 HB3 PHE A 1 1.067 -1.167 -3.221 1.00 22.30 H new ATOM 0 HD1 PHE A 1 0.479 2.017 -4.098 1.00 11.20 H new ATOM 0 HD2 PHE A 1 -0.247 -0.534 -0.764 1.00 53.14 H new ATOM 0 HE1 PHE A 1 -1.446 3.402 -3.460 1.00 54.13 H new ATOM 0 HE2 PHE A 1 -2.176 0.848 -0.126 1.00 62.01 H new ATOM 0 HZ PHE A 1 -2.778 2.821 -1.472 1.00 5.53 H new ATOM 21 N LEU A 2 3.124 -2.657 -1.087 1.00 53.34 N ATOM 22 CA LEU A 2 3.850 -3.915 -1.220 1.00 32.11 C ATOM 23 C LEU A 2 2.921 -5.105 -1.001 1.00 22.23 C ATOM 24 O LEU A 2 1.844 -4.984 -0.416 1.00 63.34 O ATOM 25 CB LEU A 2 5.007 -3.966 -0.221 1.00 65.24 C ATOM 26 CG LEU A 2 6.387 -3.609 -0.775 1.00 4.43 C ATOM 27 CD1 LEU A 2 6.623 -2.108 -0.692 1.00 61.42 C ATOM 28 CD2 LEU A 2 7.475 -4.363 -0.024 1.00 71.21 C ATOM 0 H LEU A 2 2.537 -2.595 -0.255 1.00 53.34 H new ATOM 0 HA LEU A 2 4.249 -3.971 -2.233 1.00 32.11 H new ATOM 0 HB2 LEU A 2 4.781 -3.287 0.602 1.00 65.24 H new ATOM 0 HB3 LEU A 2 5.055 -4.971 0.199 1.00 65.24 H new ATOM 0 HG LEU A 2 6.424 -3.906 -1.823 1.00 4.43 H new ATOM 0 HD11 LEU A 2 7.610 -1.872 -1.091 1.00 61.42 H new ATOM 0 HD12 LEU A 2 5.863 -1.587 -1.274 1.00 61.42 H new ATOM 0 HD13 LEU A 2 6.566 -1.788 0.348 1.00 61.42 H new ATOM 0 HD21 LEU A 2 8.450 -4.097 -0.432 1.00 71.21 H new ATOM 0 HD22 LEU A 2 7.439 -4.098 1.033 1.00 71.21 H new ATOM 0 HD23 LEU A 2 7.317 -5.436 -0.134 1.00 71.21 H new ATOM 40 N PRO A 3 3.347 -6.284 -1.478 1.00 61.11 N ATOM 41 CA PRO A 3 2.570 -7.520 -1.344 1.00 10.22 C ATOM 42 C PRO A 3 2.511 -8.014 0.098 1.00 50.24 C ATOM 43 O PRO A 3 3.539 -8.311 0.706 1.00 64.23 O ATOM 44 CB PRO A 3 3.334 -8.516 -2.220 1.00 32.13 C ATOM 45 CG PRO A 3 4.731 -8.000 -2.251 1.00 11.24 C ATOM 46 CD PRO A 3 4.620 -6.502 -2.185 1.00 43.42 C ATOM 0 HA PRO A 3 1.530 -7.382 -1.640 1.00 10.22 H new ATOM 0 HB2 PRO A 3 3.293 -9.522 -1.803 1.00 32.13 H new ATOM 0 HB3 PRO A 3 2.909 -8.569 -3.222 1.00 32.13 H new ATOM 0 HG2 PRO A 3 5.308 -8.386 -1.411 1.00 11.24 H new ATOM 0 HG3 PRO A 3 5.243 -8.314 -3.161 1.00 11.24 H new ATOM 0 HD2 PRO A 3 5.459 -6.060 -1.647 1.00 43.42 H new ATOM 0 HD3 PRO A 3 4.609 -6.056 -3.179 1.00 43.42 H new ATOM 54 N LYS A 4 1.301 -8.100 0.640 1.00 51.44 N ATOM 55 CA LYS A 4 1.107 -8.559 2.010 1.00 75.44 C ATOM 56 C LYS A 4 0.261 -9.829 2.043 1.00 43.33 C ATOM 57 O LYS A 4 -0.551 -10.023 2.948 1.00 3.44 O ATOM 58 CB LYS A 4 0.437 -7.466 2.846 1.00 24.41 C ATOM 59 CG LYS A 4 -0.343 -6.459 2.019 1.00 62.41 C ATOM 60 CD LYS A 4 -1.444 -5.803 2.834 1.00 54.53 C ATOM 61 CE LYS A 4 -0.880 -5.045 4.026 1.00 21.40 C ATOM 62 NZ LYS A 4 -1.264 -3.607 4.002 1.00 44.22 N ATOM 0 H LYS A 4 0.439 -7.858 0.151 1.00 51.44 H new ATOM 0 HA LYS A 4 2.086 -8.783 2.434 1.00 75.44 H new ATOM 0 HB2 LYS A 4 -0.236 -7.932 3.565 1.00 24.41 H new ATOM 0 HB3 LYS A 4 1.200 -6.939 3.419 1.00 24.41 H new ATOM 0 HG2 LYS A 4 0.335 -5.695 1.640 1.00 62.41 H new ATOM 0 HG3 LYS A 4 -0.778 -6.957 1.152 1.00 62.41 H new ATOM 0 HD2 LYS A 4 -2.008 -5.119 2.200 1.00 54.53 H new ATOM 0 HD3 LYS A 4 -2.142 -6.564 3.183 1.00 54.53 H new ATOM 0 HE2 LYS A 4 -1.239 -5.501 4.949 1.00 21.40 H new ATOM 0 HE3 LYS A 4 0.207 -5.131 4.029 1.00 21.40 H new ATOM 0 HZ1 LYS A 4 -0.860 -3.126 4.831 1.00 44.22 H new ATOM 0 HZ2 LYS A 4 -0.900 -3.165 3.134 1.00 44.22 H new ATOM 0 HZ3 LYS A 4 -2.300 -3.524 4.025 1.00 44.22 H new ATOM 76 N LEU A 5 0.458 -10.691 1.051 1.00 11.24 N ATOM 77 CA LEU A 5 -0.285 -11.943 0.968 1.00 75.30 C ATOM 78 C LEU A 5 -0.364 -12.622 2.332 1.00 43.02 C ATOM 79 O LEU A 5 -1.388 -13.203 2.690 1.00 55.11 O ATOM 80 CB LEU A 5 0.372 -12.883 -0.045 1.00 15.41 C ATOM 81 CG LEU A 5 1.900 -12.854 -0.094 1.00 35.11 C ATOM 82 CD1 LEU A 5 2.457 -14.266 -0.181 1.00 63.22 C ATOM 83 CD2 LEU A 5 2.380 -12.015 -1.269 1.00 71.43 C ATOM 0 H LEU A 5 1.126 -10.546 0.294 1.00 11.24 H new ATOM 0 HA LEU A 5 -1.298 -11.714 0.638 1.00 75.30 H new ATOM 0 HB2 LEU A 5 0.055 -13.902 0.176 1.00 15.41 H new ATOM 0 HB3 LEU A 5 -0.008 -12.639 -1.037 1.00 15.41 H new ATOM 0 HG LEU A 5 2.266 -12.397 0.825 1.00 35.11 H new ATOM 0 HD11 LEU A 5 3.546 -14.226 -0.215 1.00 63.22 H new ATOM 0 HD12 LEU A 5 2.142 -14.836 0.693 1.00 63.22 H new ATOM 0 HD13 LEU A 5 2.083 -14.750 -1.084 1.00 63.22 H new ATOM 0 HD21 LEU A 5 3.470 -12.006 -1.288 1.00 71.43 H new ATOM 0 HD22 LEU A 5 2.004 -12.442 -2.199 1.00 71.43 H new ATOM 0 HD23 LEU A 5 2.010 -10.995 -1.163 1.00 71.43 H new ATOM 95 N PHE A 6 0.725 -12.543 3.090 1.00 50.33 N ATOM 96 CA PHE A 6 0.779 -13.148 4.415 1.00 24.22 C ATOM 97 C PHE A 6 1.109 -12.103 5.477 1.00 30.33 C ATOM 98 O PHE A 6 1.037 -12.376 6.675 1.00 33.20 O ATOM 99 CB PHE A 6 1.821 -14.268 4.445 1.00 64.30 C ATOM 100 CG PHE A 6 1.426 -15.432 5.309 1.00 41.22 C ATOM 101 CD1 PHE A 6 2.046 -15.648 6.529 1.00 64.24 C ATOM 102 CD2 PHE A 6 0.435 -16.309 4.901 1.00 74.45 C ATOM 103 CE1 PHE A 6 1.685 -16.718 7.326 1.00 11.32 C ATOM 104 CE2 PHE A 6 0.069 -17.380 5.694 1.00 74.21 C ATOM 105 CZ PHE A 6 0.695 -17.585 6.908 1.00 63.44 C ATOM 0 H PHE A 6 1.582 -12.066 2.809 1.00 50.33 H new ATOM 0 HA PHE A 6 -0.202 -13.568 4.636 1.00 24.22 H new ATOM 0 HB2 PHE A 6 1.992 -14.622 3.428 1.00 64.30 H new ATOM 0 HB3 PHE A 6 2.767 -13.864 4.805 1.00 64.30 H new ATOM 0 HD1 PHE A 6 2.820 -14.972 6.861 1.00 64.24 H new ATOM 0 HD2 PHE A 6 -0.057 -16.154 3.952 1.00 74.45 H new ATOM 0 HE1 PHE A 6 2.177 -16.876 8.275 1.00 11.32 H new ATOM 0 HE2 PHE A 6 -0.706 -18.056 5.365 1.00 74.21 H new ATOM 0 HZ PHE A 6 0.411 -18.422 7.529 1.00 63.44 H new ATOM 115 N ALA A 7 1.472 -10.906 5.028 1.00 34.15 N ATOM 116 CA ALA A 7 1.811 -9.820 5.939 1.00 40.41 C ATOM 117 C ALA A 7 0.567 -9.276 6.632 1.00 13.44 C ATOM 118 O ALA A 7 0.640 -8.763 7.749 1.00 14.24 O ATOM 119 CB ALA A 7 2.528 -8.707 5.189 1.00 65.12 C ATOM 0 H ALA A 7 1.539 -10.664 4.039 1.00 34.15 H new ATOM 0 HA ALA A 7 2.478 -10.216 6.705 1.00 40.41 H new ATOM 0 HB1 ALA A 7 2.775 -7.902 5.881 1.00 65.12 H new ATOM 0 HB2 ALA A 7 3.444 -9.098 4.745 1.00 65.12 H new ATOM 0 HB3 ALA A 7 1.879 -8.322 4.402 1.00 65.12 H new ATOM 125 N LYS A 8 -0.576 -9.390 5.963 1.00 5.32 N ATOM 126 CA LYS A 8 -1.837 -8.910 6.515 1.00 52.03 C ATOM 127 C LYS A 8 -2.518 -9.997 7.340 1.00 13.23 C ATOM 128 O LYS A 8 -3.189 -9.707 8.332 1.00 61.34 O ATOM 129 CB LYS A 8 -2.767 -8.451 5.390 1.00 55.14 C ATOM 130 CG LYS A 8 -3.055 -9.530 4.360 1.00 41.32 C ATOM 131 CD LYS A 8 -4.548 -9.749 4.184 1.00 52.34 C ATOM 132 CE LYS A 8 -5.169 -8.675 3.304 1.00 50.53 C ATOM 133 NZ LYS A 8 -6.339 -9.190 2.541 1.00 74.31 N ATOM 0 H LYS A 8 -0.654 -9.811 5.037 1.00 5.32 H new ATOM 0 HA LYS A 8 -1.621 -8.064 7.168 1.00 52.03 H new ATOM 0 HB2 LYS A 8 -3.709 -8.114 5.823 1.00 55.14 H new ATOM 0 HB3 LYS A 8 -2.321 -7.592 4.889 1.00 55.14 H new ATOM 0 HG2 LYS A 8 -2.612 -9.249 3.404 1.00 41.32 H new ATOM 0 HG3 LYS A 8 -2.583 -10.463 4.668 1.00 41.32 H new ATOM 0 HD2 LYS A 8 -4.723 -10.730 3.742 1.00 52.34 H new ATOM 0 HD3 LYS A 8 -5.034 -9.748 5.159 1.00 52.34 H new ATOM 0 HE2 LYS A 8 -5.481 -7.834 3.923 1.00 50.53 H new ATOM 0 HE3 LYS A 8 -4.420 -8.298 2.608 1.00 50.53 H new ATOM 0 HZ1 LYS A 8 -6.733 -8.428 1.954 1.00 74.31 H new ATOM 0 HZ2 LYS A 8 -6.037 -9.976 1.931 1.00 74.31 H new ATOM 0 HZ3 LYS A 8 -7.065 -9.527 3.205 1.00 74.31 H new ATOM 147 N ILE A 9 -2.341 -11.247 6.926 1.00 3.31 N ATOM 148 CA ILE A 9 -2.936 -12.376 7.629 1.00 13.15 C ATOM 149 C ILE A 9 -2.214 -12.647 8.945 1.00 14.21 C ATOM 150 O ILE A 9 -2.800 -13.175 9.891 1.00 53.20 O ATOM 151 CB ILE A 9 -2.909 -13.653 6.769 1.00 24.12 C ATOM 152 CG1 ILE A 9 -1.541 -14.332 6.870 1.00 72.23 C ATOM 153 CG2 ILE A 9 -3.237 -13.323 5.321 1.00 71.32 C ATOM 154 CD1 ILE A 9 -1.459 -15.365 7.972 1.00 41.11 C ATOM 0 H ILE A 9 -1.790 -11.503 6.107 1.00 3.31 H new ATOM 0 HA ILE A 9 -3.972 -12.108 7.834 1.00 13.15 H new ATOM 0 HB ILE A 9 -3.665 -14.343 7.144 1.00 24.12 H new ATOM 0 HG12 ILE A 9 -1.310 -14.809 5.918 1.00 72.23 H new ATOM 0 HG13 ILE A 9 -0.778 -13.572 7.038 1.00 72.23 H new ATOM 0 HG21 ILE A 9 -3.214 -14.236 4.726 1.00 71.32 H new ATOM 0 HG22 ILE A 9 -4.231 -12.878 5.265 1.00 71.32 H new ATOM 0 HG23 ILE A 9 -2.502 -12.618 4.933 1.00 71.32 H new ATOM 0 HD11 ILE A 9 -0.462 -15.805 7.985 1.00 41.11 H new ATOM 0 HD12 ILE A 9 -1.658 -14.889 8.932 1.00 41.11 H new ATOM 0 HD13 ILE A 9 -2.198 -16.146 7.794 1.00 41.11 H new ATOM 166 N THR A 10 -0.938 -12.280 9.000 1.00 63.12 N ATOM 167 CA THR A 10 -0.135 -12.483 10.199 1.00 11.53 C ATOM 168 C THR A 10 -0.319 -11.334 11.184 1.00 10.33 C ATOM 169 O THR A 10 -0.054 -10.176 10.860 1.00 11.24 O ATOM 170 CB THR A 10 1.361 -12.617 9.858 1.00 0.41 C ATOM 171 OG1 THR A 10 1.765 -11.546 8.997 1.00 21.12 O ATOM 172 CG2 THR A 10 1.645 -13.951 9.185 1.00 50.35 C ATOM 0 H THR A 10 -0.438 -11.840 8.227 1.00 63.12 H new ATOM 0 HA THR A 10 -0.480 -13.410 10.657 1.00 11.53 H new ATOM 0 HB THR A 10 1.929 -12.569 10.787 1.00 0.41 H new ATOM 0 HG1 THR A 10 1.894 -11.888 8.088 1.00 21.12 H new ATOM 0 HG21 THR A 10 2.708 -14.023 8.954 1.00 50.35 H new ATOM 0 HG22 THR A 10 1.364 -14.764 9.855 1.00 50.35 H new ATOM 0 HG23 THR A 10 1.067 -14.024 8.264 1.00 50.35 H new ATOM 180 N LYS A 11 -0.774 -11.661 12.389 1.00 1.31 N ATOM 181 CA LYS A 11 -0.992 -10.657 13.424 1.00 42.44 C ATOM 182 C LYS A 11 -0.136 -10.947 14.652 1.00 4.52 C ATOM 183 O LYS A 11 -0.372 -10.399 15.730 1.00 64.53 O ATOM 184 CB LYS A 11 -2.470 -10.613 13.818 1.00 61.13 C ATOM 185 CG LYS A 11 -3.081 -11.986 14.041 1.00 5.22 C ATOM 186 CD LYS A 11 -3.640 -12.564 12.752 1.00 45.01 C ATOM 187 CE LYS A 11 -4.686 -13.632 13.028 1.00 32.51 C ATOM 188 NZ LYS A 11 -5.424 -14.018 11.793 1.00 30.34 N ATOM 0 H LYS A 11 -0.999 -12.614 12.673 1.00 1.31 H new ATOM 0 HA LYS A 11 -0.701 -9.687 13.021 1.00 42.44 H new ATOM 0 HB2 LYS A 11 -2.577 -10.024 14.729 1.00 61.13 H new ATOM 0 HB3 LYS A 11 -3.030 -10.098 13.038 1.00 61.13 H new ATOM 0 HG2 LYS A 11 -2.326 -12.660 14.445 1.00 5.22 H new ATOM 0 HG3 LYS A 11 -3.876 -11.915 14.784 1.00 5.22 H new ATOM 0 HD2 LYS A 11 -4.082 -11.766 12.156 1.00 45.01 H new ATOM 0 HD3 LYS A 11 -2.829 -12.991 12.162 1.00 45.01 H new ATOM 0 HE2 LYS A 11 -4.203 -14.512 13.453 1.00 32.51 H new ATOM 0 HE3 LYS A 11 -5.392 -13.265 13.773 1.00 32.51 H new ATOM 0 HZ1 LYS A 11 -5.680 -15.025 11.842 1.00 30.34 H new ATOM 0 HZ2 LYS A 11 -6.288 -13.445 11.711 1.00 30.34 H new ATOM 0 HZ3 LYS A 11 -4.820 -13.854 10.962 1.00 30.34 H new ATOM 202 N LYS A 12 0.861 -11.809 14.483 1.00 33.32 N ATOM 203 CA LYS A 12 1.755 -12.170 15.577 1.00 73.41 C ATOM 204 C LYS A 12 3.116 -11.503 15.409 1.00 23.55 C ATOM 205 O LYS A 12 3.466 -10.590 16.155 1.00 0.23 O ATOM 206 CB LYS A 12 1.924 -13.690 15.644 1.00 0.22 C ATOM 207 CG LYS A 12 0.888 -14.454 14.838 1.00 41.54 C ATOM 208 CD LYS A 12 0.843 -15.920 15.234 1.00 13.30 C ATOM 209 CE LYS A 12 -0.018 -16.137 16.469 1.00 4.35 C ATOM 210 NZ LYS A 12 -1.429 -16.451 16.114 1.00 31.22 N ATOM 0 H LYS A 12 1.070 -12.271 13.598 1.00 33.32 H new ATOM 0 HA LYS A 12 1.310 -11.819 16.508 1.00 73.41 H new ATOM 0 HB2 LYS A 12 2.918 -13.953 15.283 1.00 0.22 H new ATOM 0 HB3 LYS A 12 1.868 -14.008 16.685 1.00 0.22 H new ATOM 0 HG2 LYS A 12 -0.094 -14.005 14.988 1.00 41.54 H new ATOM 0 HG3 LYS A 12 1.118 -14.370 13.776 1.00 41.54 H new ATOM 0 HD2 LYS A 12 0.449 -16.510 14.406 1.00 13.30 H new ATOM 0 HD3 LYS A 12 1.855 -16.277 15.427 1.00 13.30 H new ATOM 0 HE2 LYS A 12 0.397 -16.952 17.062 1.00 4.35 H new ATOM 0 HE3 LYS A 12 0.009 -15.243 17.092 1.00 4.35 H new ATOM 0 HZ1 LYS A 12 -1.983 -16.592 16.983 1.00 31.22 H new ATOM 0 HZ2 LYS A 12 -1.834 -15.663 15.570 1.00 31.22 H new ATOM 0 HZ3 LYS A 12 -1.458 -17.318 15.541 1.00 31.22 H new ATOM 224 N ASN A 13 3.880 -11.966 14.425 1.00 54.04 N ATOM 225 CA ASN A 13 5.203 -11.413 14.159 1.00 73.00 C ATOM 226 C ASN A 13 5.108 -9.942 13.765 1.00 65.24 C ATOM 227 O ASN A 13 6.093 -9.207 13.831 1.00 22.22 O ATOM 228 CB ASN A 13 5.897 -12.207 13.050 1.00 14.50 C ATOM 229 CG ASN A 13 7.112 -12.961 13.553 1.00 44.22 C ATOM 230 OD1 ASN A 13 7.024 -14.136 13.908 1.00 64.32 O ATOM 231 ND2 ASN A 13 8.256 -12.286 13.585 1.00 15.34 N ATOM 0 H ASN A 13 3.606 -12.723 13.799 1.00 54.04 H new ATOM 0 HA ASN A 13 5.792 -11.488 15.073 1.00 73.00 H new ATOM 0 HB2 ASN A 13 5.189 -12.913 12.615 1.00 14.50 H new ATOM 0 HB3 ASN A 13 6.199 -11.526 12.254 1.00 14.50 H new ATOM 0 HD21 ASN A 13 9.108 -12.741 13.914 1.00 15.34 H new ATOM 0 HD22 ASN A 13 8.283 -11.313 13.281 1.00 15.34 H new ATOM 238 N MET A 14 3.917 -9.520 13.355 1.00 72.44 N ATOM 239 CA MET A 14 3.694 -8.137 12.951 1.00 15.23 C ATOM 240 C MET A 14 4.014 -7.179 14.094 1.00 2.13 C ATOM 241 O MET A 14 4.796 -6.242 13.931 1.00 73.52 O ATOM 242 CB MET A 14 2.245 -7.942 12.499 1.00 61.53 C ATOM 243 CG MET A 14 1.999 -6.614 11.802 1.00 21.01 C ATOM 244 SD MET A 14 1.628 -6.808 10.048 1.00 12.33 S ATOM 245 CE MET A 14 0.445 -5.485 9.805 1.00 71.04 C ATOM 0 H MET A 14 3.091 -10.116 13.294 1.00 72.44 H new ATOM 0 HA MET A 14 4.360 -7.917 12.117 1.00 15.23 H new ATOM 0 HB2 MET A 14 1.971 -8.753 11.824 1.00 61.53 H new ATOM 0 HB3 MET A 14 1.590 -8.014 13.367 1.00 61.53 H new ATOM 0 HG2 MET A 14 1.171 -6.100 12.290 1.00 21.01 H new ATOM 0 HG3 MET A 14 2.879 -5.980 11.915 1.00 21.01 H new ATOM 0 HE1 MET A 14 0.120 -5.474 8.765 1.00 71.04 H new ATOM 0 HE2 MET A 14 -0.417 -5.644 10.453 1.00 71.04 H new ATOM 0 HE3 MET A 14 0.911 -4.531 10.049 1.00 71.04 H new ATOM 255 N ALA A 15 3.406 -7.420 15.251 1.00 54.11 N ATOM 256 CA ALA A 15 3.628 -6.580 16.421 1.00 41.52 C ATOM 257 C ALA A 15 4.982 -6.874 17.059 1.00 55.23 C ATOM 258 O ALA A 15 5.352 -6.263 18.062 1.00 64.12 O ATOM 259 CB ALA A 15 2.510 -6.779 17.434 1.00 45.31 C ATOM 0 H ALA A 15 2.755 -8.191 15.403 1.00 54.11 H new ATOM 0 HA ALA A 15 3.627 -5.540 16.096 1.00 41.52 H new ATOM 0 HB1 ALA A 15 2.689 -6.145 18.303 1.00 45.31 H new ATOM 0 HB2 ALA A 15 1.556 -6.511 16.980 1.00 45.31 H new ATOM 0 HB3 ALA A 15 2.483 -7.823 17.746 1.00 45.31 H new ATOM 265 N HIS A 16 5.716 -7.813 16.471 1.00 33.53 N ATOM 266 CA HIS A 16 7.029 -8.189 16.983 1.00 0.21 C ATOM 267 C HIS A 16 8.138 -7.610 16.110 1.00 1.40 C ATOM 268 O HIS A 16 9.293 -7.528 16.530 1.00 71.31 O ATOM 269 CB HIS A 16 7.158 -9.711 17.049 1.00 42.20 C ATOM 270 CG HIS A 16 7.267 -10.243 18.445 1.00 52.12 C ATOM 271 ND1 HIS A 16 8.094 -11.291 18.788 1.00 31.43 N ATOM 272 CD2 HIS A 16 6.648 -9.864 19.587 1.00 11.04 C ATOM 273 CE1 HIS A 16 7.978 -11.536 20.081 1.00 14.44 C ATOM 274 NE2 HIS A 16 7.107 -10.683 20.590 1.00 55.22 N ATOM 0 H HIS A 16 5.424 -8.327 15.640 1.00 33.53 H new ATOM 0 HA HIS A 16 7.130 -7.780 17.988 1.00 0.21 H new ATOM 0 HB2 HIS A 16 6.293 -10.162 16.564 1.00 42.20 H new ATOM 0 HB3 HIS A 16 8.037 -10.018 16.482 1.00 42.20 H new ATOM 0 HD2 HIS A 16 5.927 -9.066 19.691 1.00 11.04 H new ATOM 0 HE1 HIS A 16 8.505 -12.303 20.629 1.00 14.44 H new ATOM 0 HE2 HIS A 16 6.822 -10.640 21.568 1.00 55.22 H new ATOM 282 N ILE A 17 7.780 -7.210 14.895 1.00 52.34 N ATOM 283 CA ILE A 17 8.745 -6.638 13.964 1.00 73.34 C ATOM 284 C ILE A 17 9.515 -5.490 14.606 1.00 1.12 C ATOM 285 O ILE A 17 10.721 -5.347 14.402 1.00 12.13 O ATOM 286 CB ILE A 17 8.057 -6.128 12.683 1.00 5.44 C ATOM 287 CG1 ILE A 17 7.189 -4.908 12.997 1.00 51.43 C ATOM 288 CG2 ILE A 17 7.222 -7.232 12.054 1.00 34.23 C ATOM 289 CD1 ILE A 17 6.156 -4.612 11.932 1.00 34.01 C ATOM 0 H ILE A 17 6.829 -7.271 14.532 1.00 52.34 H new ATOM 0 HA ILE A 17 9.440 -7.435 13.701 1.00 73.34 H new ATOM 0 HB ILE A 17 8.825 -5.830 11.969 1.00 5.44 H new ATOM 0 HG12 ILE A 17 6.682 -5.068 13.949 1.00 51.43 H new ATOM 0 HG13 ILE A 17 7.832 -4.037 13.120 1.00 51.43 H new ATOM 0 HG21 ILE A 17 6.743 -6.856 11.150 1.00 34.23 H new ATOM 0 HG22 ILE A 17 7.865 -8.075 11.800 1.00 34.23 H new ATOM 0 HG23 ILE A 17 6.459 -7.558 12.760 1.00 34.23 H new ATOM 0 HD11 ILE A 17 5.577 -3.735 12.221 1.00 34.01 H new ATOM 0 HD12 ILE A 17 6.657 -4.420 10.983 1.00 34.01 H new ATOM 0 HD13 ILE A 17 5.489 -5.467 11.824 1.00 34.01 H new ATOM 301 N ARG A 18 8.811 -4.675 15.385 1.00 50.33 N ATOM 302 CA ARG A 18 9.429 -3.539 16.058 1.00 13.23 C ATOM 303 C ARG A 18 10.464 -4.008 17.077 1.00 52.14 C ATOM 304 O ARG A 18 11.669 -3.875 16.858 1.00 74.00 O ATOM 305 CB ARG A 18 8.363 -2.689 16.753 1.00 72.31 C ATOM 306 CG ARG A 18 8.755 -1.229 16.910 1.00 20.35 C ATOM 307 CD ARG A 18 7.532 -0.335 17.045 1.00 62.45 C ATOM 308 NE ARG A 18 7.800 1.029 16.597 1.00 73.21 N ATOM 309 CZ ARG A 18 6.921 2.020 16.695 1.00 72.04 C ATOM 310 NH1 ARG A 18 5.724 1.800 17.222 1.00 62.14 N ATOM 311 NH2 ARG A 18 7.238 3.235 16.265 1.00 63.41 N ATOM 0 H ARG A 18 7.813 -4.780 15.566 1.00 50.33 H new ATOM 0 HA ARG A 18 9.933 -2.933 15.305 1.00 13.23 H new ATOM 0 HB2 ARG A 18 7.435 -2.748 16.184 1.00 72.31 H new ATOM 0 HB3 ARG A 18 8.160 -3.110 17.738 1.00 72.31 H new ATOM 0 HG2 ARG A 18 9.390 -1.114 17.789 1.00 20.35 H new ATOM 0 HG3 ARG A 18 9.344 -0.914 16.048 1.00 20.35 H new ATOM 0 HD2 ARG A 18 6.711 -0.753 16.463 1.00 62.45 H new ATOM 0 HD3 ARG A 18 7.208 -0.318 18.086 1.00 62.45 H new ATOM 0 HE ARG A 18 8.712 1.232 16.187 1.00 73.21 H new ATOM 0 HH11 ARG A 18 5.476 0.868 17.553 1.00 62.14 H new ATOM 0 HH12 ARG A 18 5.051 2.563 17.296 1.00 62.14 H new ATOM 0 HH21 ARG A 18 8.157 3.408 15.859 1.00 63.41 H new ATOM 0 HH22 ARG A 18 6.562 3.995 16.341 1.00 63.41 H new ATOM 325 N CYS A 19 9.986 -4.556 18.188 1.00 2.44 N ATOM 326 CA CYS A 19 10.870 -5.043 19.241 1.00 20.24 C ATOM 327 C CYS A 19 12.000 -5.885 18.657 1.00 52.54 C ATOM 328 O CYS A 19 13.158 -5.742 19.046 1.00 44.02 O ATOM 329 CB CYS A 19 10.079 -5.866 20.259 1.00 22.32 C ATOM 330 SG CYS A 19 9.500 -7.460 19.630 1.00 4.42 S ATOM 0 H CYS A 19 8.992 -4.674 18.383 1.00 2.44 H new ATOM 0 HA CYS A 19 11.307 -4.179 19.743 1.00 20.24 H new ATOM 0 HB2 CYS A 19 10.704 -6.039 21.135 1.00 22.32 H new ATOM 0 HB3 CYS A 19 9.219 -5.284 20.591 1.00 22.32 H new ATOM 0 HG CYS A 19 9.436 -7.417 18.332 1.00 4.42 H new TER 336 CYS A 19