USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 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 Set 1.1: A 10 THR OG1 : rot -80:sc= 1.2 USER MOD Set 1.2: A 14 MET CE :methyl -165:sc= -0.251 (180deg=-0.672) 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 11 LYS NZ :NH3+ -139:sc= 0.00493 (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 16 HIS : no HD1:sc= -0.0106 X(o=-0.011,f=0) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.329 0.000 0.000 1.00 11.00 N ATOM 2 CA PHE A 1 2.093 0.000 -1.242 1.00 24.22 C ATOM 3 C PHE A 1 2.462 -1.423 -1.653 1.00 43.52 C ATOM 4 O PHE A 1 2.133 -1.868 -2.753 1.00 74.31 O ATOM 5 CB PHE A 1 3.361 0.842 -1.085 1.00 51.43 C ATOM 6 CG PHE A 1 3.387 2.056 -1.970 1.00 11.23 C ATOM 7 CD1 PHE A 1 2.491 3.094 -1.770 1.00 45.41 C ATOM 8 CD2 PHE A 1 4.306 2.158 -3.001 1.00 44.52 C ATOM 9 CE1 PHE A 1 2.513 4.213 -2.582 1.00 31.01 C ATOM 10 CE2 PHE A 1 4.333 3.275 -3.816 1.00 31.42 C ATOM 11 CZ PHE A 1 3.434 4.303 -3.607 1.00 22.52 C ATOM 0 H1 PHE A 1 1.089 0.978 0.260 1.00 11.00 H new ATOM 0 H2 PHE A 1 0.455 -0.548 -0.130 1.00 11.00 H new ATOM 0 H3 PHE A 1 1.897 -0.430 0.757 1.00 11.00 H new ATOM 0 HA PHE A 1 1.470 0.436 -2.023 1.00 24.22 H new ATOM 0 HB2 PHE A 1 3.452 1.158 -0.046 1.00 51.43 H new ATOM 0 HB3 PHE A 1 4.229 0.222 -1.307 1.00 51.43 H new ATOM 0 HD1 PHE A 1 1.767 3.028 -0.971 1.00 45.41 H new ATOM 0 HD2 PHE A 1 5.009 1.356 -3.170 1.00 44.52 H new ATOM 0 HE1 PHE A 1 1.810 5.016 -2.415 1.00 31.01 H new ATOM 0 HE2 PHE A 1 5.056 3.344 -4.615 1.00 31.42 H new ATOM 0 HZ PHE A 1 3.451 5.175 -4.244 1.00 22.52 H new ATOM 21 N LEU A 2 3.149 -2.130 -0.763 1.00 33.12 N ATOM 22 CA LEU A 2 3.564 -3.502 -1.032 1.00 32.51 C ATOM 23 C LEU A 2 2.448 -4.485 -0.693 1.00 73.42 C ATOM 24 O LEU A 2 1.520 -4.176 0.055 1.00 42.31 O ATOM 25 CB LEU A 2 4.820 -3.843 -0.228 1.00 61.03 C ATOM 26 CG LEU A 2 6.122 -3.934 -1.025 1.00 3.33 C ATOM 27 CD1 LEU A 2 6.723 -2.551 -1.225 1.00 20.03 C ATOM 28 CD2 LEU A 2 7.113 -4.852 -0.324 1.00 3.52 C ATOM 0 H LEU A 2 3.430 -1.776 0.151 1.00 33.12 H new ATOM 0 HA LEU A 2 3.787 -3.586 -2.096 1.00 32.51 H new ATOM 0 HB2 LEU A 2 4.945 -3.090 0.550 1.00 61.03 H new ATOM 0 HB3 LEU A 2 4.658 -4.796 0.275 1.00 61.03 H new ATOM 0 HG LEU A 2 5.897 -4.355 -2.005 1.00 3.33 H new ATOM 0 HD11 LEU A 2 7.649 -2.635 -1.794 1.00 20.03 H new ATOM 0 HD12 LEU A 2 6.018 -1.923 -1.770 1.00 20.03 H new ATOM 0 HD13 LEU A 2 6.933 -2.102 -0.254 1.00 20.03 H new ATOM 0 HD21 LEU A 2 8.034 -4.905 -0.905 1.00 3.52 H new ATOM 0 HD22 LEU A 2 7.333 -4.460 0.669 1.00 3.52 H new ATOM 0 HD23 LEU A 2 6.683 -5.850 -0.233 1.00 3.52 H new ATOM 40 N PRO A 3 2.538 -5.700 -1.254 1.00 63.34 N ATOM 41 CA PRO A 3 1.546 -6.755 -1.024 1.00 41.42 C ATOM 42 C PRO A 3 1.599 -7.300 0.399 1.00 64.12 C ATOM 43 O PRO A 3 2.673 -7.414 0.992 1.00 74.15 O ATOM 44 CB PRO A 3 1.942 -7.840 -2.028 1.00 44.01 C ATOM 45 CG PRO A 3 3.397 -7.622 -2.267 1.00 54.14 C ATOM 46 CD PRO A 3 3.617 -6.139 -2.156 1.00 54.54 C ATOM 0 HA PRO A 3 0.527 -6.390 -1.151 1.00 41.42 H new ATOM 0 HB2 PRO A 3 1.751 -8.837 -1.630 1.00 44.01 H new ATOM 0 HB3 PRO A 3 1.371 -7.751 -2.952 1.00 44.01 H new ATOM 0 HG2 PRO A 3 3.998 -8.162 -1.535 1.00 54.14 H new ATOM 0 HG3 PRO A 3 3.690 -7.987 -3.251 1.00 54.14 H new ATOM 0 HD2 PRO A 3 4.601 -5.908 -1.748 1.00 54.54 H new ATOM 0 HD3 PRO A 3 3.552 -5.649 -3.128 1.00 54.54 H new ATOM 54 N LYS A 4 0.435 -7.637 0.942 1.00 13.35 N ATOM 55 CA LYS A 4 0.348 -8.172 2.296 1.00 72.32 C ATOM 56 C LYS A 4 -0.237 -9.581 2.287 1.00 63.22 C ATOM 57 O LYS A 4 -0.980 -9.962 3.193 1.00 42.25 O ATOM 58 CB LYS A 4 -0.510 -7.258 3.174 1.00 62.40 C ATOM 59 CG LYS A 4 -1.480 -6.394 2.387 1.00 5.22 C ATOM 60 CD LYS A 4 -2.679 -5.992 3.230 1.00 64.33 C ATOM 61 CE LYS A 4 -2.259 -5.182 4.446 1.00 3.33 C ATOM 62 NZ LYS A 4 -3.184 -4.043 4.701 1.00 75.41 N ATOM 0 H LYS A 4 -0.462 -7.549 0.465 1.00 13.35 H new ATOM 0 HA LYS A 4 1.356 -8.218 2.707 1.00 72.32 H new ATOM 0 HB2 LYS A 4 -1.072 -7.869 3.880 1.00 62.40 H new ATOM 0 HB3 LYS A 4 0.144 -6.613 3.761 1.00 62.40 H new ATOM 0 HG2 LYS A 4 -0.967 -5.500 2.033 1.00 5.22 H new ATOM 0 HG3 LYS A 4 -1.820 -6.937 1.505 1.00 5.22 H new ATOM 0 HD2 LYS A 4 -3.372 -5.408 2.624 1.00 64.33 H new ATOM 0 HD3 LYS A 4 -3.214 -6.885 3.553 1.00 64.33 H new ATOM 0 HE2 LYS A 4 -2.231 -5.830 5.322 1.00 3.33 H new ATOM 0 HE3 LYS A 4 -1.248 -4.802 4.298 1.00 3.33 H new ATOM 0 HZ1 LYS A 4 -2.863 -3.516 5.538 1.00 75.41 H new ATOM 0 HZ2 LYS A 4 -3.192 -3.411 3.875 1.00 75.41 H new ATOM 0 HZ3 LYS A 4 -4.144 -4.406 4.868 1.00 75.41 H new ATOM 76 N LEU A 5 0.104 -10.352 1.260 1.00 40.54 N ATOM 77 CA LEU A 5 -0.386 -11.720 1.134 1.00 41.22 C ATOM 78 C LEU A 5 -0.313 -12.450 2.471 1.00 10.53 C ATOM 79 O LEU A 5 -1.202 -13.230 2.814 1.00 4.30 O ATOM 80 CB LEU A 5 0.425 -12.478 0.081 1.00 31.04 C ATOM 81 CG LEU A 5 -0.379 -13.123 -1.048 1.00 64.24 C ATOM 82 CD1 LEU A 5 0.366 -13.003 -2.369 1.00 52.10 C ATOM 83 CD2 LEU A 5 -0.670 -14.582 -0.729 1.00 73.34 C ATOM 0 H LEU A 5 0.718 -10.053 0.502 1.00 40.54 H new ATOM 0 HA LEU A 5 -1.429 -11.679 0.820 1.00 41.22 H new ATOM 0 HB2 LEU A 5 1.145 -11.788 -0.360 1.00 31.04 H new ATOM 0 HB3 LEU A 5 0.997 -13.257 0.584 1.00 31.04 H new ATOM 0 HG LEU A 5 -1.328 -12.595 -1.140 1.00 64.24 H new ATOM 0 HD11 LEU A 5 -0.221 -13.468 -3.161 1.00 52.10 H new ATOM 0 HD12 LEU A 5 0.523 -11.950 -2.604 1.00 52.10 H new ATOM 0 HD13 LEU A 5 1.330 -13.505 -2.290 1.00 52.10 H new ATOM 0 HD21 LEU A 5 -1.243 -15.025 -1.543 1.00 73.34 H new ATOM 0 HD22 LEU A 5 0.269 -15.123 -0.610 1.00 73.34 H new ATOM 0 HD23 LEU A 5 -1.245 -14.645 0.195 1.00 73.34 H new ATOM 95 N PHE A 6 0.751 -12.189 3.224 1.00 35.03 N ATOM 96 CA PHE A 6 0.939 -12.820 4.525 1.00 1.14 C ATOM 97 C PHE A 6 1.073 -11.770 5.625 1.00 64.14 C ATOM 98 O PHE A 6 1.069 -12.095 6.812 1.00 42.24 O ATOM 99 CB PHE A 6 2.179 -13.716 4.506 1.00 30.34 C ATOM 100 CG PHE A 6 2.031 -14.961 5.333 1.00 24.35 C ATOM 101 CD1 PHE A 6 2.701 -15.091 6.539 1.00 20.25 C ATOM 102 CD2 PHE A 6 1.223 -16.002 4.905 1.00 64.04 C ATOM 103 CE1 PHE A 6 2.567 -16.235 7.303 1.00 21.42 C ATOM 104 CE2 PHE A 6 1.085 -17.148 5.664 1.00 23.32 C ATOM 105 CZ PHE A 6 1.759 -17.266 6.864 1.00 11.33 C ATOM 0 H PHE A 6 1.495 -11.545 2.956 1.00 35.03 H new ATOM 0 HA PHE A 6 0.061 -13.431 4.735 1.00 1.14 H new ATOM 0 HB2 PHE A 6 2.398 -13.997 3.476 1.00 30.34 H new ATOM 0 HB3 PHE A 6 3.034 -13.147 4.870 1.00 30.34 H new ATOM 0 HD1 PHE A 6 3.335 -14.289 6.886 1.00 20.25 H new ATOM 0 HD2 PHE A 6 0.695 -15.917 3.967 1.00 64.04 H new ATOM 0 HE1 PHE A 6 3.093 -16.323 8.242 1.00 21.42 H new ATOM 0 HE2 PHE A 6 0.451 -17.951 5.319 1.00 23.32 H new ATOM 0 HZ PHE A 6 1.655 -18.162 7.458 1.00 11.33 H new ATOM 115 N ALA A 7 1.193 -10.510 5.220 1.00 71.04 N ATOM 116 CA ALA A 7 1.327 -9.412 6.169 1.00 41.03 C ATOM 117 C ALA A 7 0.010 -9.144 6.888 1.00 35.12 C ATOM 118 O ALA A 7 -0.004 -8.668 8.024 1.00 75.24 O ATOM 119 CB ALA A 7 1.807 -8.155 5.458 1.00 64.53 C ATOM 0 H ALA A 7 1.200 -10.224 4.241 1.00 71.04 H new ATOM 0 HA ALA A 7 2.067 -9.699 6.916 1.00 41.03 H new ATOM 0 HB1 ALA A 7 1.903 -7.343 6.179 1.00 64.53 H new ATOM 0 HB2 ALA A 7 2.776 -8.346 4.996 1.00 64.53 H new ATOM 0 HB3 ALA A 7 1.087 -7.875 4.689 1.00 64.53 H new ATOM 125 N LYS A 8 -1.097 -9.452 6.220 1.00 31.03 N ATOM 126 CA LYS A 8 -2.421 -9.245 6.795 1.00 21.44 C ATOM 127 C LYS A 8 -2.868 -10.471 7.585 1.00 34.31 C ATOM 128 O LYS A 8 -3.572 -10.352 8.588 1.00 12.44 O ATOM 129 CB LYS A 8 -3.436 -8.937 5.693 1.00 72.44 C ATOM 130 CG LYS A 8 -3.522 -10.016 4.626 1.00 1.23 C ATOM 131 CD LYS A 8 -4.948 -10.508 4.445 1.00 62.33 C ATOM 132 CE LYS A 8 -5.827 -9.446 3.803 1.00 11.12 C ATOM 133 NZ LYS A 8 -6.802 -10.037 2.845 1.00 31.03 N ATOM 0 H LYS A 8 -1.103 -9.846 5.279 1.00 31.03 H new ATOM 0 HA LYS A 8 -2.365 -8.396 7.476 1.00 21.44 H new ATOM 0 HB2 LYS A 8 -4.420 -8.804 6.143 1.00 72.44 H new ATOM 0 HB3 LYS A 8 -3.171 -7.991 5.221 1.00 72.44 H new ATOM 0 HG2 LYS A 8 -3.148 -9.624 3.680 1.00 1.23 H new ATOM 0 HG3 LYS A 8 -2.879 -10.853 4.900 1.00 1.23 H new ATOM 0 HD2 LYS A 8 -4.949 -11.405 3.826 1.00 62.33 H new ATOM 0 HD3 LYS A 8 -5.363 -10.789 5.413 1.00 62.33 H new ATOM 0 HE2 LYS A 8 -6.365 -8.902 4.579 1.00 11.12 H new ATOM 0 HE3 LYS A 8 -5.200 -8.722 3.283 1.00 11.12 H new ATOM 0 HZ1 LYS A 8 -7.382 -9.281 2.429 1.00 31.03 H new ATOM 0 HZ2 LYS A 8 -6.289 -10.535 2.090 1.00 31.03 H new ATOM 0 HZ3 LYS A 8 -7.417 -10.709 3.346 1.00 31.03 H new ATOM 147 N ILE A 9 -2.455 -11.648 7.127 1.00 42.10 N ATOM 148 CA ILE A 9 -2.811 -12.895 7.793 1.00 54.42 C ATOM 149 C ILE A 9 -2.033 -13.066 9.093 1.00 44.14 C ATOM 150 O ILE A 9 -2.491 -13.731 10.022 1.00 74.21 O ATOM 151 CB ILE A 9 -2.550 -14.112 6.886 1.00 4.23 C ATOM 152 CG1 ILE A 9 -1.076 -14.519 6.956 1.00 74.52 C ATOM 153 CG2 ILE A 9 -2.952 -13.801 5.452 1.00 5.44 C ATOM 154 CD1 ILE A 9 -0.786 -15.556 8.018 1.00 22.04 C ATOM 0 H ILE A 9 -1.873 -11.764 6.297 1.00 42.10 H new ATOM 0 HA ILE A 9 -3.877 -12.841 8.016 1.00 54.42 H new ATOM 0 HB ILE A 9 -3.156 -14.947 7.239 1.00 4.23 H new ATOM 0 HG12 ILE A 9 -0.768 -14.909 5.986 1.00 74.52 H new ATOM 0 HG13 ILE A 9 -0.471 -13.633 7.150 1.00 74.52 H new ATOM 0 HG21 ILE A 9 -2.761 -14.671 4.824 1.00 5.44 H new ATOM 0 HG22 ILE A 9 -4.013 -13.554 5.417 1.00 5.44 H new ATOM 0 HG23 ILE A 9 -2.370 -12.955 5.086 1.00 5.44 H new ATOM 0 HD11 ILE A 9 0.277 -15.797 8.011 1.00 22.04 H new ATOM 0 HD12 ILE A 9 -1.062 -15.162 8.996 1.00 22.04 H new ATOM 0 HD13 ILE A 9 -1.364 -16.457 7.814 1.00 22.04 H new ATOM 166 N THR A 10 -0.851 -12.460 9.153 1.00 40.54 N ATOM 167 CA THR A 10 -0.008 -12.544 10.338 1.00 1.14 C ATOM 168 C THR A 10 -0.399 -11.489 11.367 1.00 22.21 C ATOM 169 O THR A 10 -0.358 -10.290 11.089 1.00 34.41 O ATOM 170 CB THR A 10 1.481 -12.371 9.983 1.00 52.13 C ATOM 171 OG1 THR A 10 1.656 -11.215 9.156 1.00 72.02 O ATOM 172 CG2 THR A 10 2.012 -13.601 9.262 1.00 34.14 C ATOM 0 H THR A 10 -0.456 -11.905 8.393 1.00 40.54 H new ATOM 0 HA THR A 10 -0.159 -13.536 10.763 1.00 1.14 H new ATOM 0 HB THR A 10 2.040 -12.243 10.910 1.00 52.13 H new ATOM 0 HG1 THR A 10 1.424 -11.437 8.230 1.00 72.02 H new ATOM 0 HG21 THR A 10 3.065 -13.455 9.022 1.00 34.14 H new ATOM 0 HG22 THR A 10 1.904 -14.475 9.905 1.00 34.14 H new ATOM 0 HG23 THR A 10 1.448 -13.755 8.342 1.00 34.14 H new ATOM 180 N LYS A 11 -0.777 -11.942 12.558 1.00 60.14 N ATOM 181 CA LYS A 11 -1.174 -11.038 13.630 1.00 3.42 C ATOM 182 C LYS A 11 -0.284 -11.223 14.855 1.00 34.45 C ATOM 183 O LYS A 11 -0.636 -10.807 15.960 1.00 62.24 O ATOM 184 CB LYS A 11 -2.638 -11.274 14.009 1.00 44.41 C ATOM 185 CG LYS A 11 -2.983 -12.738 14.220 1.00 41.41 C ATOM 186 CD LYS A 11 -3.403 -13.404 12.921 1.00 72.33 C ATOM 187 CE LYS A 11 -4.310 -14.599 13.175 1.00 2.21 C ATOM 188 NZ LYS A 11 -4.040 -15.712 12.224 1.00 70.32 N ATOM 0 H LYS A 11 -0.817 -12.931 12.805 1.00 60.14 H new ATOM 0 HA LYS A 11 -1.059 -10.015 13.270 1.00 3.42 H new ATOM 0 HB2 LYS A 11 -2.862 -10.721 14.921 1.00 44.41 H new ATOM 0 HB3 LYS A 11 -3.278 -10.868 13.225 1.00 44.41 H new ATOM 0 HG2 LYS A 11 -2.121 -13.260 14.635 1.00 41.41 H new ATOM 0 HG3 LYS A 11 -3.788 -12.822 14.950 1.00 41.41 H new ATOM 0 HD2 LYS A 11 -3.920 -12.681 12.291 1.00 72.33 H new ATOM 0 HD3 LYS A 11 -2.518 -13.728 12.374 1.00 72.33 H new ATOM 0 HE2 LYS A 11 -4.168 -14.952 14.197 1.00 2.21 H new ATOM 0 HE3 LYS A 11 -5.351 -14.290 13.086 1.00 2.21 H new ATOM 0 HZ1 LYS A 11 -4.940 -16.133 11.917 1.00 70.32 H new ATOM 0 HZ2 LYS A 11 -3.530 -15.345 11.396 1.00 70.32 H new ATOM 0 HZ3 LYS A 11 -3.461 -16.437 12.694 1.00 70.32 H new ATOM 202 N LYS A 12 0.870 -11.850 14.654 1.00 52.24 N ATOM 203 CA LYS A 12 1.812 -12.089 15.741 1.00 53.43 C ATOM 204 C LYS A 12 3.149 -11.410 15.461 1.00 71.00 C ATOM 205 O LYS A 12 3.448 -10.354 16.017 1.00 54.14 O ATOM 206 CB LYS A 12 2.022 -13.591 15.940 1.00 62.32 C ATOM 207 CG LYS A 12 1.726 -14.417 14.700 1.00 52.44 C ATOM 208 CD LYS A 12 2.468 -15.742 14.722 1.00 72.43 C ATOM 209 CE LYS A 12 1.928 -16.665 15.803 1.00 30.35 C ATOM 210 NZ LYS A 12 1.029 -17.711 15.242 1.00 32.33 N ATOM 0 H LYS A 12 1.176 -12.202 13.747 1.00 52.24 H new ATOM 0 HA LYS A 12 1.392 -11.663 16.653 1.00 53.43 H new ATOM 0 HB2 LYS A 12 3.053 -13.768 16.246 1.00 62.32 H new ATOM 0 HB3 LYS A 12 1.384 -13.934 16.755 1.00 62.32 H new ATOM 0 HG2 LYS A 12 0.654 -14.601 14.632 1.00 52.44 H new ATOM 0 HG3 LYS A 12 2.010 -13.855 13.811 1.00 52.44 H new ATOM 0 HD2 LYS A 12 2.378 -16.227 13.750 1.00 72.43 H new ATOM 0 HD3 LYS A 12 3.530 -15.563 14.892 1.00 72.43 H new ATOM 0 HE2 LYS A 12 2.760 -17.141 16.322 1.00 30.35 H new ATOM 0 HE3 LYS A 12 1.384 -16.078 16.543 1.00 30.35 H new ATOM 0 HZ1 LYS A 12 0.682 -18.319 16.011 1.00 32.33 H new ATOM 0 HZ2 LYS A 12 0.222 -17.257 14.768 1.00 32.33 H new ATOM 0 HZ3 LYS A 12 1.554 -18.288 14.554 1.00 32.33 H new ATOM 224 N ASN A 13 3.949 -12.024 14.595 1.00 50.50 N ATOM 225 CA ASN A 13 5.254 -11.477 14.241 1.00 61.41 C ATOM 226 C ASN A 13 5.138 -10.013 13.829 1.00 34.02 C ATOM 227 O ASN A 13 6.075 -9.234 13.998 1.00 10.25 O ATOM 228 CB ASN A 13 5.879 -12.290 13.105 1.00 21.01 C ATOM 229 CG ASN A 13 7.153 -12.994 13.531 1.00 70.11 C ATOM 230 OD1 ASN A 13 7.112 -14.082 14.106 1.00 13.42 O ATOM 231 ND2 ASN A 13 8.293 -12.375 13.249 1.00 5.23 N ATOM 0 H ASN A 13 3.717 -12.900 14.126 1.00 50.50 H new ATOM 0 HA ASN A 13 5.896 -11.538 15.120 1.00 61.41 H new ATOM 0 HB2 ASN A 13 5.159 -13.029 12.752 1.00 21.01 H new ATOM 0 HB3 ASN A 13 6.095 -11.629 12.265 1.00 21.01 H new ATOM 0 HD21 ASN A 13 9.182 -12.800 13.510 1.00 5.23 H new ATOM 0 HD22 ASN A 13 8.279 -11.474 12.771 1.00 5.23 H new ATOM 238 N MET A 14 3.980 -9.646 13.288 1.00 23.45 N ATOM 239 CA MET A 14 3.741 -8.275 12.854 1.00 15.03 C ATOM 240 C MET A 14 3.873 -7.304 14.023 1.00 15.21 C ATOM 241 O MET A 14 4.621 -6.329 13.951 1.00 73.40 O ATOM 242 CB MET A 14 2.350 -8.151 12.228 1.00 62.41 C ATOM 243 CG MET A 14 2.125 -6.834 11.505 1.00 55.34 C ATOM 244 SD MET A 14 2.002 -7.035 9.717 1.00 52.31 S ATOM 245 CE MET A 14 3.507 -7.943 9.374 1.00 30.13 C ATOM 0 H MET A 14 3.194 -10.279 13.140 1.00 23.45 H new ATOM 0 HA MET A 14 4.492 -8.021 12.106 1.00 15.03 H new ATOM 0 HB2 MET A 14 2.202 -8.971 11.526 1.00 62.41 H new ATOM 0 HB3 MET A 14 1.598 -8.260 13.009 1.00 62.41 H new ATOM 0 HG2 MET A 14 1.212 -6.371 11.878 1.00 55.34 H new ATOM 0 HG3 MET A 14 2.945 -6.153 11.735 1.00 55.34 H new ATOM 0 HE1 MET A 14 3.714 -7.914 8.304 1.00 30.13 H new ATOM 0 HE2 MET A 14 4.337 -7.490 9.916 1.00 30.13 H new ATOM 0 HE3 MET A 14 3.388 -8.979 9.692 1.00 30.13 H new ATOM 255 N ALA A 15 3.141 -7.576 15.099 1.00 71.24 N ATOM 256 CA ALA A 15 3.178 -6.727 16.283 1.00 61.31 C ATOM 257 C ALA A 15 4.459 -6.952 17.080 1.00 73.33 C ATOM 258 O ALA A 15 4.675 -6.325 18.117 1.00 12.10 O ATOM 259 CB ALA A 15 1.959 -6.985 17.156 1.00 71.42 C ATOM 0 H ALA A 15 2.515 -8.378 15.175 1.00 71.24 H new ATOM 0 HA ALA A 15 3.163 -5.688 15.955 1.00 61.31 H new ATOM 0 HB1 ALA A 15 2.000 -6.344 18.037 1.00 71.42 H new ATOM 0 HB2 ALA A 15 1.053 -6.767 16.590 1.00 71.42 H new ATOM 0 HB3 ALA A 15 1.949 -8.029 17.468 1.00 71.42 H new ATOM 265 N HIS A 16 5.305 -7.852 16.589 1.00 43.12 N ATOM 266 CA HIS A 16 6.565 -8.160 17.256 1.00 43.22 C ATOM 267 C HIS A 16 7.740 -7.520 16.521 1.00 75.42 C ATOM 268 O HIS A 16 8.829 -7.380 17.076 1.00 5.03 O ATOM 269 CB HIS A 16 6.765 -9.673 17.341 1.00 21.22 C ATOM 270 CG HIS A 16 6.733 -10.204 18.741 1.00 12.45 C ATOM 271 ND1 HIS A 16 5.869 -11.198 19.150 1.00 64.22 N ATOM 272 CD2 HIS A 16 7.466 -9.873 19.831 1.00 74.15 C ATOM 273 CE1 HIS A 16 6.071 -11.455 20.430 1.00 62.43 C ATOM 274 NE2 HIS A 16 7.035 -10.665 20.867 1.00 62.04 N ATOM 0 H HIS A 16 5.141 -8.380 15.732 1.00 43.12 H new ATOM 0 HA HIS A 16 6.523 -7.749 18.265 1.00 43.22 H new ATOM 0 HB2 HIS A 16 5.989 -10.167 16.756 1.00 21.22 H new ATOM 0 HB3 HIS A 16 7.721 -9.931 16.885 1.00 21.22 H new ATOM 0 HD2 HIS A 16 8.244 -9.126 19.877 1.00 74.15 H new ATOM 0 HE1 HIS A 16 5.538 -12.187 21.019 1.00 62.43 H new ATOM 0 HE2 HIS A 16 7.400 -10.646 21.819 1.00 62.04 H new ATOM 282 N ILE A 17 7.510 -7.136 15.270 1.00 54.11 N ATOM 283 CA ILE A 17 8.548 -6.512 14.460 1.00 43.41 C ATOM 284 C ILE A 17 9.174 -5.326 15.187 1.00 62.30 C ATOM 285 O ILE A 17 10.386 -5.120 15.129 1.00 4.53 O ATOM 286 CB ILE A 17 7.994 -6.034 13.105 1.00 43.13 C ATOM 287 CG1 ILE A 17 7.031 -4.863 13.307 1.00 11.51 C ATOM 288 CG2 ILE A 17 7.300 -7.179 12.383 1.00 60.12 C ATOM 289 CD1 ILE A 17 6.119 -4.619 12.125 1.00 32.12 C ATOM 0 H ILE A 17 6.614 -7.246 14.796 1.00 54.11 H new ATOM 0 HA ILE A 17 9.310 -7.271 14.284 1.00 43.41 H new ATOM 0 HB ILE A 17 8.826 -5.693 12.489 1.00 43.13 H new ATOM 0 HG12 ILE A 17 6.423 -5.052 14.192 1.00 11.51 H new ATOM 0 HG13 ILE A 17 7.607 -3.959 13.503 1.00 11.51 H new ATOM 0 HG21 ILE A 17 6.914 -6.825 11.427 1.00 60.12 H new ATOM 0 HG22 ILE A 17 8.013 -7.986 12.211 1.00 60.12 H new ATOM 0 HG23 ILE A 17 6.476 -7.548 12.993 1.00 60.12 H new ATOM 0 HD11 ILE A 17 5.464 -3.774 12.339 1.00 32.12 H new ATOM 0 HD12 ILE A 17 6.719 -4.398 11.242 1.00 32.12 H new ATOM 0 HD13 ILE A 17 5.516 -5.508 11.941 1.00 32.12 H new ATOM 301 N ARG A 18 8.340 -4.552 15.872 1.00 15.33 N ATOM 302 CA ARG A 18 8.811 -3.387 16.612 1.00 60.13 C ATOM 303 C ARG A 18 8.735 -3.631 18.116 1.00 1.21 C ATOM 304 O ARG A 18 9.757 -3.822 18.776 1.00 0.34 O ATOM 305 CB ARG A 18 7.986 -2.153 16.242 1.00 72.21 C ATOM 306 CG ARG A 18 8.738 -0.844 16.413 1.00 11.44 C ATOM 307 CD ARG A 18 8.157 0.252 15.533 1.00 61.20 C ATOM 308 NE ARG A 18 9.153 1.264 15.190 1.00 72.44 N ATOM 309 CZ ARG A 18 8.954 2.211 14.280 1.00 64.23 C ATOM 310 NH1 ARG A 18 7.803 2.276 13.626 1.00 72.22 N ATOM 311 NH2 ARG A 18 9.909 3.096 14.023 1.00 71.03 N ATOM 0 H ARG A 18 7.334 -4.710 15.930 1.00 15.33 H new ATOM 0 HA ARG A 18 9.853 -3.213 16.342 1.00 60.13 H new ATOM 0 HB2 ARG A 18 7.660 -2.242 15.206 1.00 72.21 H new ATOM 0 HB3 ARG A 18 7.087 -2.129 16.858 1.00 72.21 H new ATOM 0 HG2 ARG A 18 8.697 -0.534 17.457 1.00 11.44 H new ATOM 0 HG3 ARG A 18 9.789 -0.992 16.165 1.00 11.44 H new ATOM 0 HD2 ARG A 18 7.759 -0.189 14.619 1.00 61.20 H new ATOM 0 HD3 ARG A 18 7.321 0.726 16.048 1.00 61.20 H new ATOM 0 HE ARG A 18 10.050 1.242 15.676 1.00 72.44 H new ATOM 0 HH11 ARG A 18 7.067 1.598 13.821 1.00 72.22 H new ATOM 0 HH12 ARG A 18 7.654 3.004 12.928 1.00 72.22 H new ATOM 0 HH21 ARG A 18 10.796 3.049 14.524 1.00 71.03 H new ATOM 0 HH22 ARG A 18 9.756 3.823 13.324 1.00 71.03 H new ATOM 325 N CYS A 19 7.519 -3.622 18.651 1.00 61.53 N ATOM 326 CA CYS A 19 7.310 -3.841 20.078 1.00 73.35 C ATOM 327 C CYS A 19 8.021 -2.773 20.902 1.00 52.14 C ATOM 328 O CYS A 19 7.890 -2.729 22.124 1.00 11.03 O ATOM 329 CB CYS A 19 7.809 -5.230 20.480 1.00 11.44 C ATOM 330 SG CYS A 19 6.695 -6.121 21.592 1.00 42.23 S ATOM 0 H CYS A 19 6.663 -3.465 18.118 1.00 61.53 H new ATOM 0 HA CYS A 19 6.241 -3.775 20.278 1.00 73.35 H new ATOM 0 HB2 CYS A 19 7.959 -5.825 19.579 1.00 11.44 H new ATOM 0 HB3 CYS A 19 8.782 -5.130 20.961 1.00 11.44 H new ATOM 0 HG CYS A 19 7.202 -7.285 21.873 1.00 42.23 H new TER 336 CYS A 19