USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 155 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ -128:sc= -0.194 (180deg=-1.62!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0942 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -132:sc= -0.311 (180deg=-1.5!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -0.652 0.268 -0.744 1.00 32.21 N ATOM 2 CA GLN A 1 0.435 -0.021 -1.672 1.00 63.22 C ATOM 3 C GLN A 1 -0.103 -0.296 -3.071 1.00 43.21 C ATOM 4 O GLN A 1 -0.064 -1.424 -3.567 1.00 73.11 O ATOM 5 CB GLN A 1 1.248 -1.220 -1.180 1.00 54.21 C ATOM 6 CG GLN A 1 2.639 -1.303 -1.789 1.00 4.42 C ATOM 7 CD GLN A 1 3.176 -2.721 -1.823 1.00 4.24 C ATOM 8 OE1 GLN A 1 3.210 -3.408 -0.803 1.00 12.34 O ATOM 9 NE2 GLN A 1 3.601 -3.164 -3.002 1.00 2.20 N ATOM 0 H1 GLN A 1 -0.455 1.159 -0.246 1.00 32.21 H new ATOM 0 H2 GLN A 1 -1.544 0.355 -1.271 1.00 32.21 H new ATOM 0 H3 GLN A 1 -0.733 -0.505 -0.052 1.00 32.21 H new ATOM 0 HA GLN A 1 1.083 0.854 -1.718 1.00 63.22 H new ATOM 0 HB2 GLN A 1 1.338 -1.167 -0.095 1.00 54.21 H new ATOM 0 HB3 GLN A 1 0.704 -2.136 -1.410 1.00 54.21 H new ATOM 0 HG2 GLN A 1 2.612 -0.904 -2.803 1.00 4.42 H new ATOM 0 HG3 GLN A 1 3.321 -0.674 -1.217 1.00 4.42 H new ATOM 0 HE21 GLN A 1 3.554 -2.559 -3.822 1.00 2.20 H new ATOM 0 HE22 GLN A 1 3.974 -4.109 -3.087 1.00 2.20 H new ATOM 18 N PRO A 2 -0.618 0.756 -3.725 1.00 61.24 N ATOM 19 CA PRO A 2 -1.174 0.651 -5.078 1.00 51.33 C ATOM 20 C PRO A 2 -0.100 0.401 -6.128 1.00 74.54 C ATOM 21 O PRO A 2 0.627 1.315 -6.520 1.00 71.35 O ATOM 22 CB PRO A 2 -1.829 2.018 -5.298 1.00 54.04 C ATOM 23 CG PRO A 2 -1.086 2.942 -4.397 1.00 61.13 C ATOM 24 CD PRO A 2 -0.697 2.127 -3.194 1.00 11.23 C ATOM 0 HA PRO A 2 -1.863 -0.188 -5.172 1.00 51.33 H new ATOM 0 HB2 PRO A 2 -1.751 2.332 -6.339 1.00 54.04 H new ATOM 0 HB3 PRO A 2 -2.890 1.993 -5.052 1.00 54.04 H new ATOM 0 HG2 PRO A 2 -0.205 3.347 -4.895 1.00 61.13 H new ATOM 0 HG3 PRO A 2 -1.708 3.790 -4.109 1.00 61.13 H new ATOM 0 HD2 PRO A 2 0.256 2.453 -2.778 1.00 11.23 H new ATOM 0 HD3 PRO A 2 -1.436 2.208 -2.397 1.00 11.23 H new ATOM 32 N PHE A 3 -0.001 -0.845 -6.582 1.00 62.31 N ATOM 33 CA PHE A 3 0.986 -1.217 -7.588 1.00 51.12 C ATOM 34 C PHE A 3 0.873 -2.696 -7.944 1.00 70.15 C ATOM 35 O PHE A 3 1.083 -3.091 -9.091 1.00 13.54 O ATOM 36 CB PHE A 3 2.399 -0.909 -7.087 1.00 44.04 C ATOM 37 CG PHE A 3 3.270 -0.249 -8.116 1.00 70.53 C ATOM 38 CD1 PHE A 3 3.557 -0.886 -9.313 1.00 73.23 C ATOM 39 CD2 PHE A 3 3.802 1.011 -7.889 1.00 23.23 C ATOM 40 CE1 PHE A 3 4.359 -0.281 -10.260 1.00 12.44 C ATOM 41 CE2 PHE A 3 4.606 1.621 -8.833 1.00 35.24 C ATOM 42 CZ PHE A 3 4.884 0.974 -10.022 1.00 12.31 C ATOM 0 H PHE A 3 -0.593 -1.614 -6.268 1.00 62.31 H new ATOM 0 HA PHE A 3 0.789 -0.630 -8.485 1.00 51.12 H new ATOM 0 HB2 PHE A 3 2.332 -0.263 -6.211 1.00 44.04 H new ATOM 0 HB3 PHE A 3 2.871 -1.837 -6.764 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.149 -1.867 -9.507 1.00 73.23 H new ATOM 0 HD2 PHE A 3 3.585 1.522 -6.963 1.00 23.23 H new ATOM 0 HE1 PHE A 3 4.576 -0.790 -11.188 1.00 12.44 H new ATOM 0 HE2 PHE A 3 5.016 2.602 -8.642 1.00 35.24 H new ATOM 0 HZ PHE A 3 5.510 1.448 -10.763 1.00 12.31 H new ATOM 52 N THR A 4 0.537 -3.513 -6.948 1.00 21.32 N ATOM 53 CA THR A 4 0.397 -4.949 -7.153 1.00 32.22 C ATOM 54 C THR A 4 -0.773 -5.260 -8.079 1.00 1.21 C ATOM 55 O THR A 4 -0.802 -6.305 -8.729 1.00 75.11 O ATOM 56 CB THR A 4 0.192 -5.689 -5.817 1.00 21.43 C ATOM 57 OG1 THR A 4 0.516 -4.824 -4.723 1.00 52.55 O ATOM 58 CG2 THR A 4 1.052 -6.941 -5.755 1.00 53.31 C ATOM 0 H THR A 4 0.357 -3.204 -5.993 1.00 21.32 H new ATOM 0 HA THR A 4 1.322 -5.295 -7.613 1.00 32.22 H new ATOM 0 HB THR A 4 -0.855 -5.984 -5.747 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.381 -5.301 -3.878 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.890 -7.447 -4.803 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.780 -7.610 -6.572 1.00 53.31 H new ATOM 0 HG23 THR A 4 2.103 -6.666 -5.846 1.00 53.31 H new ATOM 66 N LYS A 5 -1.737 -4.348 -8.133 1.00 62.41 N ATOM 67 CA LYS A 5 -2.910 -4.523 -8.981 1.00 33.02 C ATOM 68 C LYS A 5 -2.504 -4.749 -10.434 1.00 41.21 C ATOM 69 O LYS A 5 -3.240 -5.357 -11.208 1.00 31.14 O ATOM 70 CB LYS A 5 -3.825 -3.301 -8.881 1.00 65.11 C ATOM 71 CG LYS A 5 -3.090 -1.979 -9.014 1.00 51.22 C ATOM 72 CD LYS A 5 -4.028 -0.858 -9.430 1.00 52.44 C ATOM 73 CE LYS A 5 -4.903 -0.405 -8.271 1.00 60.43 C ATOM 74 NZ LYS A 5 -6.342 -0.701 -8.515 1.00 61.31 N ATOM 0 H LYS A 5 -1.729 -3.479 -7.599 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.450 -5.403 -8.632 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -4.587 -3.363 -9.658 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -4.344 -3.324 -7.923 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -2.619 -1.727 -8.064 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -2.292 -2.078 -9.749 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -3.446 -0.014 -9.800 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -4.658 -1.196 -10.253 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -4.580 -0.902 -7.356 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -4.774 0.666 -8.115 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -6.906 -0.377 -7.703 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -6.657 -0.207 -9.374 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -6.470 -1.726 -8.639 1.00 61.31 H new ATOM 88 N GLY A 6 -1.323 -4.256 -10.796 1.00 50.13 N ATOM 89 CA GLY A 6 -0.837 -4.415 -12.154 1.00 2.31 C ATOM 90 C GLY A 6 -0.480 -5.853 -12.477 1.00 61.42 C ATOM 91 O GLY A 6 -0.370 -6.224 -13.646 1.00 62.13 O ATOM 0 H GLY A 6 -0.694 -3.749 -10.173 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.598 -4.067 -12.852 1.00 2.31 H new ATOM 0 HA3 GLY A 6 0.040 -3.785 -12.299 1.00 2.31 H new ATOM 95 N ALA A 7 -0.298 -6.663 -11.441 1.00 53.24 N ATOM 96 CA ALA A 7 0.048 -8.067 -11.619 1.00 11.20 C ATOM 97 C ALA A 7 -1.165 -8.879 -12.058 1.00 24.22 C ATOM 98 O ALA A 7 -1.032 -10.017 -12.513 1.00 25.33 O ATOM 99 CB ALA A 7 0.631 -8.636 -10.334 1.00 30.24 C ATOM 0 H ALA A 7 -0.385 -6.371 -10.468 1.00 53.24 H new ATOM 0 HA ALA A 7 0.801 -8.133 -12.405 1.00 11.20 H new ATOM 0 HB1 ALA A 7 0.884 -9.686 -10.483 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.529 -8.080 -10.065 1.00 30.24 H new ATOM 0 HB3 ALA A 7 -0.103 -8.550 -9.532 1.00 30.24 H new ATOM 105 N TYR A 8 -2.347 -8.292 -11.917 1.00 71.23 N ATOM 106 CA TYR A 8 -3.585 -8.963 -12.295 1.00 15.13 C ATOM 107 C TYR A 8 -3.710 -9.062 -13.812 1.00 20.35 C ATOM 108 O TYR A 8 -4.174 -10.071 -14.344 1.00 43.20 O ATOM 109 CB TYR A 8 -4.791 -8.218 -11.720 1.00 23.20 C ATOM 110 CG TYR A 8 -5.570 -9.018 -10.703 1.00 53.02 C ATOM 111 CD1 TYR A 8 -6.100 -10.261 -11.026 1.00 12.40 C ATOM 112 CD2 TYR A 8 -5.777 -8.533 -9.418 1.00 31.21 C ATOM 113 CE1 TYR A 8 -6.814 -10.997 -10.099 1.00 62.35 C ATOM 114 CE2 TYR A 8 -6.488 -9.262 -8.484 1.00 64.33 C ATOM 115 CZ TYR A 8 -7.004 -10.493 -8.830 1.00 65.45 C ATOM 116 OH TYR A 8 -7.714 -11.222 -7.904 1.00 23.14 O ATOM 0 H TYR A 8 -2.475 -7.352 -11.543 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.561 -9.972 -11.884 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.448 -7.293 -11.256 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.457 -7.938 -12.536 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -5.952 -10.659 -12.019 1.00 12.40 H new ATOM 0 HD2 TYR A 8 -5.375 -7.569 -9.144 1.00 31.21 H new ATOM 0 HE1 TYR A 8 -7.220 -11.961 -10.367 1.00 62.35 H new ATOM 0 HE2 TYR A 8 -6.639 -8.870 -7.489 1.00 64.33 H new ATOM 0 HH TYR A 8 -7.756 -10.726 -7.060 1.00 23.14 H new ATOM 126 N TYR A 9 -3.290 -8.008 -14.504 1.00 63.15 N ATOM 127 CA TYR A 9 -3.355 -7.975 -15.960 1.00 20.21 C ATOM 128 C TYR A 9 -2.263 -8.845 -16.575 1.00 55.31 C ATOM 129 O TYR A 9 -2.481 -9.511 -17.586 1.00 4.14 O ATOM 130 CB TYR A 9 -3.221 -6.537 -16.463 1.00 1.25 C ATOM 131 CG TYR A 9 -4.250 -6.163 -17.508 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.597 -6.068 -17.182 1.00 33.40 C ATOM 133 CD2 TYR A 9 -3.873 -5.905 -18.820 1.00 4.02 C ATOM 134 CE1 TYR A 9 -6.539 -5.729 -18.134 1.00 11.44 C ATOM 135 CE2 TYR A 9 -4.808 -5.563 -19.778 1.00 45.20 C ATOM 136 CZ TYR A 9 -6.139 -5.477 -19.430 1.00 12.14 C ATOM 137 OH TYR A 9 -7.075 -5.137 -20.381 1.00 33.34 O ATOM 0 H TYR A 9 -2.901 -7.166 -14.080 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.323 -8.372 -16.265 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -3.310 -5.855 -15.617 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.224 -6.398 -16.881 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.913 -6.262 -16.168 1.00 33.40 H new ATOM 0 HD2 TYR A 9 -2.831 -5.973 -19.096 1.00 4.02 H new ATOM 0 HE1 TYR A 9 -7.583 -5.662 -17.865 1.00 11.44 H new ATOM 0 HE2 TYR A 9 -4.498 -5.364 -20.793 1.00 45.20 H new ATOM 0 HH TYR A 9 -6.629 -4.991 -21.241 1.00 33.34 H new ATOM 147 N ILE A 10 -1.087 -8.832 -15.955 1.00 31.53 N ATOM 148 CA ILE A 10 0.039 -9.620 -16.439 1.00 3.43 C ATOM 149 C ILE A 10 -0.225 -11.113 -16.275 1.00 43.22 C ATOM 150 O ILE A 10 0.301 -11.934 -17.027 1.00 14.43 O ATOM 151 CB ILE A 10 1.340 -9.256 -15.701 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.650 -7.768 -15.874 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.495 -10.105 -16.211 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.793 -7.343 -17.318 1.00 51.15 C ATOM 0 H ILE A 10 -0.890 -8.285 -15.117 1.00 31.53 H new ATOM 0 HA ILE A 10 0.155 -9.388 -17.498 1.00 3.43 H new ATOM 0 HB ILE A 10 1.206 -9.460 -14.639 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.856 -7.184 -15.409 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.572 -7.533 -15.342 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.407 -9.835 -15.679 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.274 -11.159 -16.042 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.632 -9.930 -17.278 1.00 32.15 H new ATOM 0 HD11 ILE A 10 2.012 -6.276 -17.363 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.606 -7.901 -17.783 1.00 51.15 H new ATOM 0 HD13 ILE A 10 0.864 -7.545 -17.851 1.00 51.15 H new ATOM 166 N GLY A 11 -1.043 -11.460 -15.287 1.00 62.32 N ATOM 167 CA GLY A 11 -1.365 -12.854 -15.044 1.00 53.25 C ATOM 168 C GLY A 11 -1.855 -13.562 -16.290 1.00 12.11 C ATOM 169 O GLY A 11 -1.694 -14.776 -16.427 1.00 72.43 O ATOM 0 H GLY A 11 -1.489 -10.800 -14.650 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.482 -13.366 -14.663 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -2.130 -12.917 -14.270 1.00 53.25 H new ATOM 173 N LYS A 12 -2.456 -12.806 -17.201 1.00 74.23 N ATOM 174 CA LYS A 12 -2.973 -13.368 -18.444 1.00 24.32 C ATOM 175 C LYS A 12 -2.099 -12.964 -19.628 1.00 75.11 C ATOM 176 O LYS A 12 -2.046 -13.665 -20.638 1.00 14.25 O ATOM 177 CB LYS A 12 -4.413 -12.904 -18.677 1.00 44.33 C ATOM 178 CG LYS A 12 -5.425 -14.037 -18.666 1.00 13.23 C ATOM 179 CD LYS A 12 -6.828 -13.531 -18.955 1.00 41.20 C ATOM 180 CE LYS A 12 -7.283 -13.915 -20.354 1.00 33.31 C ATOM 181 NZ LYS A 12 -8.487 -13.148 -20.778 1.00 11.22 N ATOM 0 H LYS A 12 -2.598 -11.801 -17.103 1.00 74.23 H new ATOM 0 HA LYS A 12 -2.957 -14.454 -18.357 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.682 -12.180 -17.908 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.469 -12.387 -19.635 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -5.146 -14.783 -19.410 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.408 -14.532 -17.695 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -7.522 -13.940 -18.221 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.854 -12.447 -18.848 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -6.472 -13.737 -21.061 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.504 -14.982 -20.384 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -8.765 -13.440 -21.737 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -9.269 -13.337 -20.119 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -8.270 -12.131 -20.775 1.00 11.22 H new ATOM 195 N MET A 13 -1.415 -11.833 -19.495 1.00 60.11 N ATOM 196 CA MET A 13 -0.542 -11.340 -20.553 1.00 60.24 C ATOM 197 C MET A 13 0.620 -12.298 -20.791 1.00 53.03 C ATOM 198 O MET A 13 1.225 -12.302 -21.863 1.00 63.22 O ATOM 199 CB MET A 13 -0.009 -9.950 -20.197 1.00 74.44 C ATOM 200 CG MET A 13 0.029 -8.993 -21.378 1.00 1.22 C ATOM 201 SD MET A 13 -1.575 -8.243 -21.716 1.00 71.11 S ATOM 202 CE MET A 13 -2.162 -9.289 -23.046 1.00 21.51 C ATOM 0 H MET A 13 -1.448 -11.241 -18.665 1.00 60.11 H new ATOM 0 HA MET A 13 -1.127 -11.273 -21.470 1.00 60.24 H new ATOM 0 HB2 MET A 13 -0.632 -9.521 -19.412 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.996 -10.049 -19.788 1.00 74.44 H new ATOM 0 HG2 MET A 13 0.759 -8.208 -21.181 1.00 1.22 H new ATOM 0 HG3 MET A 13 0.369 -9.529 -22.264 1.00 1.22 H new ATOM 0 HE1 MET A 13 -2.536 -8.668 -23.860 1.00 21.51 H new ATOM 0 HE2 MET A 13 -1.343 -9.909 -23.410 1.00 21.51 H new ATOM 0 HE3 MET A 13 -2.965 -9.928 -22.679 1.00 21.51 H new ATOM 212 N VAL A 14 0.927 -13.109 -19.783 1.00 72.34 N ATOM 213 CA VAL A 14 2.017 -14.072 -19.884 1.00 33.21 C ATOM 214 C VAL A 14 1.532 -15.391 -20.476 1.00 63.13 C ATOM 215 O VAL A 14 2.307 -16.135 -21.078 1.00 3.11 O ATOM 216 CB VAL A 14 2.653 -14.345 -18.507 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.776 -15.364 -18.630 1.00 63.04 C ATOM 218 CG2 VAL A 14 3.163 -13.049 -17.892 1.00 4.53 C ATOM 0 H VAL A 14 0.437 -13.118 -18.889 1.00 72.34 H new ATOM 0 HA VAL A 14 2.766 -13.634 -20.543 1.00 33.21 H new ATOM 0 HB VAL A 14 1.890 -14.759 -17.848 1.00 72.13 H new ATOM 0 HG11 VAL A 14 4.213 -15.544 -17.648 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.378 -16.298 -19.027 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.543 -14.981 -19.304 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.609 -13.259 -16.920 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.913 -12.606 -18.547 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.333 -12.354 -17.768 1.00 4.53 H new ATOM 228 N TRP A 15 0.245 -15.673 -20.304 1.00 42.45 N ATOM 229 CA TRP A 15 -0.343 -16.901 -20.822 1.00 64.41 C ATOM 230 C TRP A 15 -0.884 -16.693 -22.233 1.00 32.30 C ATOM 231 O TRP A 15 -1.098 -17.653 -22.973 1.00 62.43 O ATOM 232 CB TRP A 15 -1.463 -17.384 -19.899 1.00 74.11 C ATOM 233 CG TRP A 15 -1.088 -18.588 -19.089 1.00 51.52 C ATOM 234 CD1 TRP A 15 -1.036 -18.675 -17.727 1.00 65.02 C ATOM 235 CD2 TRP A 15 -0.712 -19.875 -19.590 1.00 65.11 C ATOM 236 NE1 TRP A 15 -0.649 -19.939 -17.352 1.00 75.31 N ATOM 237 CE2 TRP A 15 -0.445 -20.694 -18.475 1.00 0.32 C ATOM 238 CE3 TRP A 15 -0.576 -20.416 -20.871 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -0.050 -22.023 -18.606 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -0.183 -21.734 -21.000 1.00 53.24 C ATOM 241 CH2 TRP A 15 0.076 -22.527 -19.873 1.00 44.30 C ATOM 0 H TRP A 15 -0.410 -15.067 -19.810 1.00 42.45 H new ATOM 0 HA TRP A 15 0.438 -17.660 -20.861 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.743 -16.574 -19.225 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.343 -17.618 -20.499 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -1.265 -17.869 -17.045 1.00 65.02 H new ATOM 0 HE1 TRP A 15 -0.533 -20.262 -16.392 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -0.775 -19.814 -21.745 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 0.150 -22.635 -17.739 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -0.073 -22.161 -21.986 1.00 53.24 H new ATOM 0 HH2 TRP A 15 0.381 -23.555 -20.007 1.00 44.30 H new ATOM 252 N SER A 16 -1.102 -15.434 -22.599 1.00 11.55 N ATOM 253 CA SER A 16 -1.622 -15.101 -23.920 1.00 14.30 C ATOM 254 C SER A 16 -0.512 -15.144 -24.966 1.00 5.45 C ATOM 255 O SER A 16 -0.768 -15.012 -26.164 1.00 25.43 O ATOM 256 CB SER A 16 -2.268 -13.715 -23.901 1.00 41.04 C ATOM 257 OG SER A 16 -3.611 -13.782 -23.452 1.00 53.13 O ATOM 0 H SER A 16 -0.927 -14.628 -21.999 1.00 11.55 H new ATOM 0 HA SER A 16 -2.376 -15.842 -24.185 1.00 14.30 H new ATOM 0 HB2 SER A 16 -1.697 -13.053 -23.250 1.00 41.04 H new ATOM 0 HB3 SER A 16 -2.237 -13.283 -24.901 1.00 41.04 H new ATOM 0 HG SER A 16 -4.000 -12.882 -23.448 1.00 53.13 H new ATOM 263 N LYS A 17 0.719 -15.331 -24.506 1.00 72.11 N ATOM 264 CA LYS A 17 1.869 -15.393 -25.400 1.00 3.41 C ATOM 265 C LYS A 17 3.063 -16.044 -24.707 1.00 55.31 C ATOM 266 O LYS A 17 4.161 -15.491 -24.691 1.00 22.43 O ATOM 267 CB LYS A 17 2.247 -13.989 -25.877 1.00 21.52 C ATOM 268 CG LYS A 17 2.378 -12.979 -24.751 1.00 42.14 C ATOM 269 CD LYS A 17 2.964 -11.667 -25.246 1.00 42.24 C ATOM 270 CE LYS A 17 3.905 -11.054 -24.218 1.00 74.14 C ATOM 271 NZ LYS A 17 3.453 -9.702 -23.790 1.00 14.22 N ATOM 0 H LYS A 17 0.947 -15.442 -23.518 1.00 72.11 H new ATOM 0 HA LYS A 17 1.595 -16.002 -26.262 1.00 3.41 H new ATOM 0 HB2 LYS A 17 3.191 -14.041 -26.419 1.00 21.52 H new ATOM 0 HB3 LYS A 17 1.493 -13.639 -26.582 1.00 21.52 H new ATOM 0 HG2 LYS A 17 1.399 -12.797 -24.308 1.00 42.14 H new ATOM 0 HG3 LYS A 17 3.012 -13.389 -23.965 1.00 42.14 H new ATOM 0 HD2 LYS A 17 3.502 -11.836 -26.178 1.00 42.24 H new ATOM 0 HD3 LYS A 17 2.158 -10.967 -25.466 1.00 42.24 H new ATOM 0 HE2 LYS A 17 3.969 -11.708 -23.348 1.00 74.14 H new ATOM 0 HE3 LYS A 17 4.908 -10.985 -24.639 1.00 74.14 H new ATOM 0 HZ1 LYS A 17 4.120 -9.318 -23.090 1.00 14.22 H new ATOM 0 HZ2 LYS A 17 3.417 -9.071 -24.616 1.00 14.22 H new ATOM 0 HZ3 LYS A 17 2.506 -9.771 -23.365 1.00 14.22 H new ATOM 285 N GLY A 18 2.839 -17.223 -24.135 1.00 33.54 N ATOM 286 CA GLY A 18 3.904 -17.930 -23.450 1.00 65.24 C ATOM 287 C GLY A 18 4.555 -18.985 -24.322 1.00 22.11 C ATOM 288 O GLY A 18 5.773 -19.163 -24.289 1.00 33.02 O ATOM 0 H GLY A 18 1.938 -17.701 -24.134 1.00 33.54 H new ATOM 0 HA2 GLY A 18 4.660 -17.215 -23.125 1.00 65.24 H new ATOM 0 HA3 GLY A 18 3.504 -18.401 -22.552 1.00 65.24 H new ATOM 292 N TYR A 19 3.742 -19.688 -25.103 1.00 5.43 N ATOM 293 CA TYR A 19 4.245 -20.734 -25.985 1.00 50.44 C ATOM 294 C TYR A 19 4.789 -20.140 -27.280 1.00 42.20 C ATOM 295 O TYR A 19 5.366 -20.847 -28.104 1.00 21.24 O ATOM 296 CB TYR A 19 3.137 -21.741 -26.299 1.00 61.22 C ATOM 297 CG TYR A 19 3.194 -22.989 -25.445 1.00 4.15 C ATOM 298 CD1 TYR A 19 3.429 -22.907 -24.077 1.00 51.12 C ATOM 299 CD2 TYR A 19 3.008 -24.245 -26.004 1.00 53.23 C ATOM 300 CE1 TYR A 19 3.481 -24.043 -23.294 1.00 45.02 C ATOM 301 CE2 TYR A 19 3.057 -25.388 -25.227 1.00 51.50 C ATOM 302 CZ TYR A 19 3.294 -25.281 -23.872 1.00 42.22 C ATOM 303 OH TYR A 19 3.344 -26.415 -23.094 1.00 31.15 O ATOM 0 H TYR A 19 2.732 -19.552 -25.143 1.00 5.43 H new ATOM 0 HA TYR A 19 5.059 -21.246 -25.472 1.00 50.44 H new ATOM 0 HB2 TYR A 19 2.169 -21.259 -26.160 1.00 61.22 H new ATOM 0 HB3 TYR A 19 3.203 -22.026 -27.349 1.00 61.22 H new ATOM 0 HD1 TYR A 19 3.573 -21.939 -23.620 1.00 51.12 H new ATOM 0 HD2 TYR A 19 2.822 -24.332 -27.064 1.00 53.23 H new ATOM 0 HE1 TYR A 19 3.667 -23.962 -22.233 1.00 45.02 H new ATOM 0 HE2 TYR A 19 2.911 -26.358 -25.678 1.00 51.50 H new ATOM 0 HH TYR A 19 3.191 -27.204 -23.655 1.00 31.15 H new TER 313 TYR A 19