USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 161 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 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -155:sc= -0.0845 (180deg=-0.505) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.814 0.342 -1.051 1.00 31.44 N ATOM 2 CA LEU A 1 2.435 -0.110 -1.206 1.00 45.13 C ATOM 3 C LEU A 1 2.376 -1.418 -1.988 1.00 70.05 C ATOM 4 O LEU A 1 2.395 -1.419 -3.219 1.00 23.15 O ATOM 5 CB LEU A 1 1.605 0.960 -1.916 1.00 54.42 C ATOM 6 CG LEU A 1 0.087 0.822 -1.794 1.00 54.30 C ATOM 7 CD1 LEU A 1 -0.358 1.072 -0.361 1.00 55.15 C ATOM 8 CD2 LEU A 1 -0.614 1.780 -2.747 1.00 34.41 C ATOM 0 H1 LEU A 1 3.829 1.234 -0.516 1.00 31.44 H new ATOM 0 H2 LEU A 1 4.360 -0.379 -0.538 1.00 31.44 H new ATOM 0 H3 LEU A 1 4.237 0.494 -1.989 1.00 31.44 H new ATOM 0 HA LEU A 1 2.021 -0.283 -0.213 1.00 45.13 H new ATOM 0 HB2 LEU A 1 1.894 1.935 -1.524 1.00 54.42 H new ATOM 0 HB3 LEU A 1 1.867 0.952 -2.974 1.00 54.42 H new ATOM 0 HG LEU A 1 -0.189 -0.197 -2.066 1.00 54.30 H new ATOM 0 HD11 LEU A 1 -1.441 0.970 -0.293 1.00 55.15 H new ATOM 0 HD12 LEU A 1 0.117 0.347 0.299 1.00 55.15 H new ATOM 0 HD13 LEU A 1 -0.069 2.079 -0.061 1.00 55.15 H new ATOM 0 HD21 LEU A 1 -1.694 1.668 -2.647 1.00 34.41 H new ATOM 0 HD22 LEU A 1 -0.331 2.805 -2.506 1.00 34.41 H new ATOM 0 HD23 LEU A 1 -0.320 1.554 -3.772 1.00 34.41 H new ATOM 20 N GLY A 2 2.301 -2.531 -1.265 1.00 63.43 N ATOM 21 CA GLY A 2 2.238 -3.831 -1.908 1.00 52.24 C ATOM 22 C GLY A 2 3.599 -4.488 -2.022 1.00 73.53 C ATOM 23 O GLY A 2 3.787 -5.410 -2.816 1.00 70.34 O ATOM 0 H GLY A 2 2.283 -2.556 -0.245 1.00 63.43 H new ATOM 0 HA2 GLY A 2 1.571 -4.481 -1.342 1.00 52.24 H new ATOM 0 HA3 GLY A 2 1.807 -3.720 -2.903 1.00 52.24 H new ATOM 27 N LYS A 3 4.552 -4.013 -1.228 1.00 20.40 N ATOM 28 CA LYS A 3 5.904 -4.560 -1.242 1.00 74.14 C ATOM 29 C LYS A 3 6.058 -5.658 -0.195 1.00 14.14 C ATOM 30 O LYS A 3 6.745 -6.654 -0.422 1.00 11.04 O ATOM 31 CB LYS A 3 6.927 -3.451 -0.989 1.00 22.12 C ATOM 32 CG LYS A 3 7.823 -3.166 -2.182 1.00 12.42 C ATOM 33 CD LYS A 3 8.968 -2.238 -1.810 1.00 72.33 C ATOM 34 CE LYS A 3 8.611 -0.782 -2.065 1.00 54.10 C ATOM 35 NZ LYS A 3 9.791 0.009 -2.509 1.00 5.30 N ATOM 0 H LYS A 3 4.413 -3.250 -0.566 1.00 20.40 H new ATOM 0 HA LYS A 3 6.084 -4.994 -2.226 1.00 74.14 H new ATOM 0 HB2 LYS A 3 6.400 -2.537 -0.715 1.00 22.12 H new ATOM 0 HB3 LYS A 3 7.548 -3.728 -0.137 1.00 22.12 H new ATOM 0 HG2 LYS A 3 8.224 -4.103 -2.569 1.00 12.42 H new ATOM 0 HG3 LYS A 3 7.234 -2.716 -2.981 1.00 12.42 H new ATOM 0 HD2 LYS A 3 9.220 -2.373 -0.758 1.00 72.33 H new ATOM 0 HD3 LYS A 3 9.854 -2.503 -2.387 1.00 72.33 H new ATOM 0 HE2 LYS A 3 7.831 -0.727 -2.824 1.00 54.10 H new ATOM 0 HE3 LYS A 3 8.202 -0.344 -1.155 1.00 54.10 H new ATOM 0 HZ1 LYS A 3 9.506 0.996 -2.672 1.00 5.30 H new ATOM 0 HZ2 LYS A 3 10.526 -0.022 -1.774 1.00 5.30 H new ATOM 0 HZ3 LYS A 3 10.167 -0.393 -3.391 1.00 5.30 H new ATOM 49 N TYR A 4 5.413 -5.470 0.952 1.00 41.15 N ATOM 50 CA TYR A 4 5.480 -6.444 2.034 1.00 35.04 C ATOM 51 C TYR A 4 4.665 -7.689 1.698 1.00 71.22 C ATOM 52 O TYR A 4 5.170 -8.810 1.761 1.00 14.43 O ATOM 53 CB TYR A 4 4.971 -5.825 3.337 1.00 13.13 C ATOM 54 CG TYR A 4 4.963 -4.313 3.327 1.00 41.01 C ATOM 55 CD1 TYR A 4 6.097 -3.591 3.679 1.00 12.20 C ATOM 56 CD2 TYR A 4 3.822 -3.607 2.966 1.00 45.31 C ATOM 57 CE1 TYR A 4 6.095 -2.209 3.672 1.00 75.34 C ATOM 58 CE2 TYR A 4 3.812 -2.225 2.954 1.00 35.42 C ATOM 59 CZ TYR A 4 4.950 -1.531 3.308 1.00 33.20 C ATOM 60 OH TYR A 4 4.942 -0.155 3.299 1.00 24.21 O ATOM 0 H TYR A 4 4.838 -4.652 1.155 1.00 41.15 H new ATOM 0 HA TYR A 4 6.522 -6.737 2.161 1.00 35.04 H new ATOM 0 HB2 TYR A 4 3.960 -6.184 3.529 1.00 13.13 H new ATOM 0 HB3 TYR A 4 5.594 -6.171 4.162 1.00 13.13 H new ATOM 0 HD1 TYR A 4 6.995 -4.119 3.963 1.00 12.20 H new ATOM 0 HD2 TYR A 4 2.928 -4.147 2.690 1.00 45.31 H new ATOM 0 HE1 TYR A 4 6.984 -1.663 3.950 1.00 75.34 H new ATOM 0 HE2 TYR A 4 2.917 -1.691 2.669 1.00 35.42 H new ATOM 0 HH TYR A 4 4.059 0.165 3.018 1.00 24.21 H new ATOM 70 N GLU A 5 3.402 -7.483 1.339 1.00 14.10 N ATOM 71 CA GLU A 5 2.516 -8.588 0.992 1.00 23.53 C ATOM 72 C GLU A 5 3.044 -9.348 -0.221 1.00 25.50 C ATOM 73 O GLU A 5 2.513 -10.396 -0.589 1.00 4.13 O ATOM 74 CB GLU A 5 1.105 -8.071 0.709 1.00 55.02 C ATOM 75 CG GLU A 5 0.459 -7.380 1.898 1.00 22.23 C ATOM 76 CD GLU A 5 0.329 -8.292 3.103 1.00 63.23 C ATOM 77 OE1 GLU A 5 -0.701 -8.989 3.212 1.00 70.03 O ATOM 78 OE2 GLU A 5 1.259 -8.309 3.936 1.00 2.14 O ATOM 0 H GLU A 5 2.969 -6.561 1.281 1.00 14.10 H new ATOM 0 HA GLU A 5 2.481 -9.271 1.840 1.00 23.53 H new ATOM 0 HB2 GLU A 5 1.144 -7.374 -0.128 1.00 55.02 H new ATOM 0 HB3 GLU A 5 0.477 -8.906 0.400 1.00 55.02 H new ATOM 0 HG2 GLU A 5 1.050 -6.506 2.171 1.00 22.23 H new ATOM 0 HG3 GLU A 5 -0.529 -7.020 1.611 1.00 22.23 H new ATOM 85 N GLN A 6 4.093 -8.812 -0.838 1.00 15.14 N ATOM 86 CA GLN A 6 4.692 -9.439 -2.010 1.00 54.40 C ATOM 87 C GLN A 6 5.857 -10.338 -1.611 1.00 35.42 C ATOM 88 O GLN A 6 6.074 -11.392 -2.210 1.00 43.54 O ATOM 89 CB GLN A 6 5.171 -8.372 -2.996 1.00 54.30 C ATOM 90 CG GLN A 6 4.320 -8.279 -4.253 1.00 24.41 C ATOM 91 CD GLN A 6 5.047 -8.776 -5.487 1.00 24.11 C ATOM 92 OE1 GLN A 6 5.753 -8.018 -6.153 1.00 22.20 O ATOM 93 NE2 GLN A 6 4.879 -10.056 -5.799 1.00 13.23 N ATOM 0 H GLN A 6 4.545 -7.946 -0.546 1.00 15.14 H new ATOM 0 HA GLN A 6 3.931 -10.053 -2.491 1.00 54.40 H new ATOM 0 HB2 GLN A 6 5.174 -7.403 -2.497 1.00 54.30 H new ATOM 0 HB3 GLN A 6 6.201 -8.588 -3.280 1.00 54.30 H new ATOM 0 HG2 GLN A 6 3.408 -8.860 -4.114 1.00 24.41 H new ATOM 0 HG3 GLN A 6 4.017 -7.243 -4.407 1.00 24.41 H new ATOM 0 HE21 GLN A 6 4.285 -10.649 -5.219 1.00 13.23 H new ATOM 0 HE22 GLN A 6 5.344 -10.446 -6.618 1.00 13.23 H new ATOM 102 N TYR A 7 6.602 -9.917 -0.596 1.00 2.24 N ATOM 103 CA TYR A 7 7.747 -10.683 -0.118 1.00 71.20 C ATOM 104 C TYR A 7 7.386 -11.478 1.133 1.00 25.41 C ATOM 105 O TYR A 7 8.054 -12.455 1.475 1.00 4.32 O ATOM 106 CB TYR A 7 8.924 -9.752 0.178 1.00 55.44 C ATOM 107 CG TYR A 7 8.945 -9.236 1.599 1.00 65.21 C ATOM 108 CD1 TYR A 7 9.310 -10.064 2.654 1.00 74.04 C ATOM 109 CD2 TYR A 7 8.603 -7.921 1.887 1.00 51.32 C ATOM 110 CE1 TYR A 7 9.330 -9.597 3.954 1.00 62.44 C ATOM 111 CE2 TYR A 7 8.622 -7.445 3.184 1.00 62.03 C ATOM 112 CZ TYR A 7 8.986 -8.287 4.214 1.00 70.34 C ATOM 113 OH TYR A 7 9.007 -7.818 5.507 1.00 33.31 O ATOM 0 H TYR A 7 6.434 -9.049 -0.088 1.00 2.24 H new ATOM 0 HA TYR A 7 8.035 -11.383 -0.902 1.00 71.20 H new ATOM 0 HB2 TYR A 7 9.855 -10.283 -0.021 1.00 55.44 H new ATOM 0 HB3 TYR A 7 8.887 -8.905 -0.507 1.00 55.44 H new ATOM 0 HD1 TYR A 7 9.583 -11.090 2.454 1.00 74.04 H new ATOM 0 HD2 TYR A 7 8.317 -7.259 1.083 1.00 51.32 H new ATOM 0 HE1 TYR A 7 9.614 -10.254 4.763 1.00 62.44 H new ATOM 0 HE2 TYR A 7 8.353 -6.419 3.390 1.00 62.03 H new ATOM 0 HH TYR A 7 8.739 -6.875 5.517 1.00 33.31 H new ATOM 123 N ILE A 8 6.326 -11.053 1.811 1.00 73.41 N ATOM 124 CA ILE A 8 5.874 -11.726 3.023 1.00 45.11 C ATOM 125 C ILE A 8 4.912 -12.863 2.695 1.00 3.41 C ATOM 126 O ILE A 8 4.641 -13.723 3.533 1.00 13.53 O ATOM 127 CB ILE A 8 5.182 -10.744 3.987 1.00 63.31 C ATOM 128 CG1 ILE A 8 5.259 -11.266 5.423 1.00 24.21 C ATOM 129 CG2 ILE A 8 3.734 -10.528 3.573 1.00 23.11 C ATOM 130 CD1 ILE A 8 6.429 -10.711 6.206 1.00 72.22 C ATOM 0 H ILE A 8 5.764 -10.246 1.542 1.00 73.41 H new ATOM 0 HA ILE A 8 6.761 -12.133 3.507 1.00 45.11 H new ATOM 0 HB ILE A 8 5.700 -9.786 3.940 1.00 63.31 H new ATOM 0 HG12 ILE A 8 4.334 -11.016 5.942 1.00 24.21 H new ATOM 0 HG13 ILE A 8 5.329 -12.354 5.402 1.00 24.21 H new ATOM 0 HG21 ILE A 8 3.258 -9.832 4.264 1.00 23.11 H new ATOM 0 HG22 ILE A 8 3.701 -10.117 2.564 1.00 23.11 H new ATOM 0 HG23 ILE A 8 3.204 -11.480 3.595 1.00 23.11 H new ATOM 0 HD11 ILE A 8 6.421 -11.124 7.215 1.00 72.22 H new ATOM 0 HD12 ILE A 8 7.361 -10.983 5.710 1.00 72.22 H new ATOM 0 HD13 ILE A 8 6.350 -9.625 6.258 1.00 72.22 H new ATOM 142 N LYS A 9 4.400 -12.862 1.469 1.00 2.10 N ATOM 143 CA LYS A 9 3.470 -13.894 1.027 1.00 23.31 C ATOM 144 C LYS A 9 4.211 -15.183 0.685 1.00 33.33 C ATOM 145 O LYS A 9 3.592 -16.213 0.416 1.00 53.42 O ATOM 146 CB LYS A 9 2.679 -13.410 -0.190 1.00 42.11 C ATOM 147 CG LYS A 9 3.554 -13.024 -1.370 1.00 3.00 C ATOM 148 CD LYS A 9 2.754 -12.960 -2.660 1.00 42.12 C ATOM 149 CE LYS A 9 2.856 -14.259 -3.444 1.00 62.24 C ATOM 150 NZ LYS A 9 4.244 -14.511 -3.923 1.00 12.21 N ATOM 0 H LYS A 9 4.614 -12.157 0.763 1.00 2.10 H new ATOM 0 HA LYS A 9 2.778 -14.099 1.844 1.00 23.31 H new ATOM 0 HB2 LYS A 9 1.990 -14.195 -0.501 1.00 42.11 H new ATOM 0 HB3 LYS A 9 2.073 -12.551 0.099 1.00 42.11 H new ATOM 0 HG2 LYS A 9 4.017 -12.056 -1.179 1.00 3.00 H new ATOM 0 HG3 LYS A 9 4.362 -13.748 -1.477 1.00 3.00 H new ATOM 0 HD2 LYS A 9 1.709 -12.753 -2.431 1.00 42.12 H new ATOM 0 HD3 LYS A 9 3.116 -12.134 -3.273 1.00 42.12 H new ATOM 0 HE2 LYS A 9 2.533 -15.089 -2.816 1.00 62.24 H new ATOM 0 HE3 LYS A 9 2.179 -14.222 -4.297 1.00 62.24 H new ATOM 0 HZ1 LYS A 9 4.215 -15.122 -4.764 1.00 12.21 H new ATOM 0 HZ2 LYS A 9 4.696 -13.607 -4.167 1.00 12.21 H new ATOM 0 HZ3 LYS A 9 4.790 -14.980 -3.173 1.00 12.21 H new ATOM 164 N TRP A 10 5.537 -15.120 0.700 1.00 41.42 N ATOM 165 CA TRP A 10 6.361 -16.283 0.393 1.00 64.15 C ATOM 166 C TRP A 10 6.266 -17.326 1.501 1.00 41.31 C ATOM 167 O TRP A 10 5.883 -18.474 1.275 1.00 41.35 O ATOM 168 CB TRP A 10 7.819 -15.863 0.194 1.00 33.22 C ATOM 169 CG TRP A 10 8.152 -15.528 -1.228 1.00 61.31 C ATOM 170 CD1 TRP A 10 8.366 -14.284 -1.749 1.00 12.03 C ATOM 171 CD2 TRP A 10 8.308 -16.451 -2.312 1.00 11.12 C ATOM 172 NE1 TRP A 10 8.645 -14.377 -3.091 1.00 30.42 N ATOM 173 CE2 TRP A 10 8.616 -15.696 -3.460 1.00 65.14 C ATOM 174 CE3 TRP A 10 8.219 -17.841 -2.423 1.00 70.04 C ATOM 175 CZ2 TRP A 10 8.834 -16.287 -4.702 1.00 44.54 C ATOM 176 CZ3 TRP A 10 8.435 -18.425 -3.657 1.00 22.52 C ATOM 177 CH2 TRP A 10 8.741 -17.649 -4.783 1.00 32.43 C ATOM 0 H TRP A 10 6.065 -14.276 0.922 1.00 41.42 H new ATOM 0 HA TRP A 10 5.989 -16.727 -0.530 1.00 64.15 H new ATOM 0 HB2 TRP A 10 8.029 -14.998 0.822 1.00 33.22 H new ATOM 0 HB3 TRP A 10 8.471 -16.668 0.532 1.00 33.22 H new ATOM 0 HD1 TRP A 10 8.322 -13.362 -1.188 1.00 12.03 H new ATOM 0 HE1 TRP A 10 8.842 -13.592 -3.712 1.00 30.42 H new ATOM 0 HE3 TRP A 10 7.986 -18.448 -1.561 1.00 70.04 H new ATOM 0 HZ2 TRP A 10 9.068 -15.690 -5.571 1.00 44.54 H new ATOM 0 HZ3 TRP A 10 8.367 -19.498 -3.755 1.00 22.52 H new ATOM 0 HH2 TRP A 10 8.907 -18.136 -5.733 1.00 32.43 H new ATOM 188 N PRO A 11 6.622 -16.920 2.729 1.00 52.12 N ATOM 189 CA PRO A 11 6.584 -17.805 3.897 1.00 53.21 C ATOM 190 C PRO A 11 5.159 -18.149 4.317 1.00 71.41 C ATOM 191 O PRO A 11 4.862 -19.295 4.657 1.00 41.31 O ATOM 192 CB PRO A 11 7.279 -16.984 4.986 1.00 34.23 C ATOM 193 CG PRO A 11 7.082 -15.566 4.575 1.00 5.33 C ATOM 194 CD PRO A 11 7.088 -15.566 3.072 1.00 50.24 C ATOM 0 HA PRO A 11 7.061 -18.765 3.698 1.00 53.21 H new ATOM 0 HB2 PRO A 11 6.842 -17.176 5.966 1.00 34.23 H new ATOM 0 HB3 PRO A 11 8.338 -17.233 5.054 1.00 34.23 H new ATOM 0 HG2 PRO A 11 6.141 -15.175 4.961 1.00 5.33 H new ATOM 0 HG3 PRO A 11 7.876 -14.932 4.968 1.00 5.33 H new ATOM 0 HD2 PRO A 11 6.427 -14.799 2.668 1.00 50.24 H new ATOM 0 HD3 PRO A 11 8.084 -15.371 2.674 1.00 50.24 H new ATOM 202 N TRP A 12 4.282 -17.152 4.291 1.00 61.45 N ATOM 203 CA TRP A 12 2.887 -17.351 4.668 1.00 24.25 C ATOM 204 C TRP A 12 2.289 -18.544 3.932 1.00 33.52 C ATOM 205 O TRP A 12 1.428 -19.246 4.464 1.00 12.12 O ATOM 206 CB TRP A 12 2.072 -16.091 4.371 1.00 25.41 C ATOM 207 CG TRP A 12 2.501 -14.903 5.177 1.00 10.23 C ATOM 208 CD1 TRP A 12 2.109 -13.607 4.999 1.00 53.13 C ATOM 209 CD2 TRP A 12 3.405 -14.901 6.287 1.00 4.02 C ATOM 210 NE1 TRP A 12 2.715 -12.800 5.931 1.00 52.51 N ATOM 211 CE2 TRP A 12 3.514 -13.569 6.734 1.00 65.45 C ATOM 212 CE3 TRP A 12 4.132 -15.895 6.949 1.00 51.43 C ATOM 213 CZ2 TRP A 12 4.321 -13.209 7.809 1.00 5.03 C ATOM 214 CZ3 TRP A 12 4.933 -15.535 8.016 1.00 34.21 C ATOM 215 CH2 TRP A 12 5.022 -14.202 8.438 1.00 32.24 C ATOM 0 H TRP A 12 4.512 -16.198 4.013 1.00 61.45 H new ATOM 0 HA TRP A 12 2.851 -17.554 5.738 1.00 24.25 H new ATOM 0 HB2 TRP A 12 2.159 -15.852 3.311 1.00 25.41 H new ATOM 0 HB3 TRP A 12 1.019 -16.293 4.567 1.00 25.41 H new ATOM 0 HD1 TRP A 12 1.423 -13.267 4.237 1.00 53.13 H new ATOM 0 HE1 TRP A 12 2.590 -11.791 6.012 1.00 52.51 H new ATOM 0 HE3 TRP A 12 4.069 -16.926 6.632 1.00 51.43 H new ATOM 0 HZ2 TRP A 12 4.392 -12.182 8.136 1.00 5.03 H new ATOM 0 HZ3 TRP A 12 5.500 -16.294 8.534 1.00 34.21 H new ATOM 0 HH2 TRP A 12 5.656 -13.953 9.276 1.00 32.24 H new ATOM 226 N TYR A 13 2.749 -18.770 2.707 1.00 41.43 N ATOM 227 CA TYR A 13 2.257 -19.878 1.897 1.00 53.42 C ATOM 228 C TYR A 13 2.129 -21.148 2.732 1.00 64.23 C ATOM 229 O TYR A 13 1.052 -21.736 2.829 1.00 61.23 O ATOM 230 CB TYR A 13 3.191 -20.125 0.711 1.00 12.40 C ATOM 231 CG TYR A 13 2.673 -19.565 -0.595 1.00 0.35 C ATOM 232 CD1 TYR A 13 2.050 -18.323 -0.642 1.00 64.32 C ATOM 233 CD2 TYR A 13 2.805 -20.277 -1.780 1.00 23.00 C ATOM 234 CE1 TYR A 13 1.575 -17.808 -1.833 1.00 1.14 C ATOM 235 CE2 TYR A 13 2.334 -19.769 -2.975 1.00 44.21 C ATOM 236 CZ TYR A 13 1.720 -18.534 -2.996 1.00 71.13 C ATOM 237 OH TYR A 13 1.248 -18.025 -4.184 1.00 61.15 O ATOM 0 H TYR A 13 3.463 -18.200 2.253 1.00 41.43 H new ATOM 0 HA TYR A 13 1.269 -19.610 1.522 1.00 53.42 H new ATOM 0 HB2 TYR A 13 4.163 -19.682 0.927 1.00 12.40 H new ATOM 0 HB3 TYR A 13 3.348 -21.198 0.600 1.00 12.40 H new ATOM 0 HD1 TYR A 13 1.935 -17.751 0.267 1.00 64.32 H new ATOM 0 HD2 TYR A 13 3.284 -21.245 -1.767 1.00 23.00 H new ATOM 0 HE1 TYR A 13 1.093 -16.842 -1.853 1.00 1.14 H new ATOM 0 HE2 TYR A 13 2.446 -20.336 -3.888 1.00 44.21 H new ATOM 0 HH TYR A 13 1.430 -18.660 -4.908 1.00 61.15 H new ATOM 247 N VAL A 14 3.238 -21.566 3.334 1.00 22.30 N ATOM 248 CA VAL A 14 3.252 -22.766 4.163 1.00 43.23 C ATOM 249 C VAL A 14 2.002 -22.848 5.032 1.00 63.35 C ATOM 250 O VAL A 14 1.490 -23.935 5.298 1.00 61.40 O ATOM 251 CB VAL A 14 4.497 -22.808 5.068 1.00 4.34 C ATOM 252 CG1 VAL A 14 5.767 -22.703 4.237 1.00 73.03 C ATOM 253 CG2 VAL A 14 4.438 -21.698 6.107 1.00 13.20 C ATOM 0 H VAL A 14 4.138 -21.092 3.263 1.00 22.30 H new ATOM 0 HA VAL A 14 3.276 -23.619 3.485 1.00 43.23 H new ATOM 0 HB VAL A 14 4.512 -23.764 5.591 1.00 4.34 H new ATOM 0 HG11 VAL A 14 6.636 -22.734 4.895 1.00 73.03 H new ATOM 0 HG12 VAL A 14 5.813 -23.536 3.535 1.00 73.03 H new ATOM 0 HG13 VAL A 14 5.764 -21.763 3.685 1.00 73.03 H new ATOM 0 HG21 VAL A 14 5.326 -21.743 6.738 1.00 13.20 H new ATOM 0 HG22 VAL A 14 4.398 -20.731 5.605 1.00 13.20 H new ATOM 0 HG23 VAL A 14 3.548 -21.824 6.724 1.00 13.20 H new ATOM 263 N TRP A 15 1.516 -21.693 5.470 1.00 43.32 N ATOM 264 CA TRP A 15 0.325 -21.634 6.309 1.00 72.00 C ATOM 265 C TRP A 15 -0.937 -21.539 5.458 1.00 45.24 C ATOM 266 O TRP A 15 -1.855 -22.348 5.598 1.00 43.22 O ATOM 267 CB TRP A 15 0.404 -20.439 7.260 1.00 3.13 C ATOM 268 CG TRP A 15 -0.889 -20.150 7.960 1.00 11.22 C ATOM 269 CD1 TRP A 15 -1.678 -21.044 8.627 1.00 40.55 C ATOM 270 CD2 TRP A 15 -1.544 -18.881 8.061 1.00 2.51 C ATOM 271 NE1 TRP A 15 -2.784 -20.406 9.136 1.00 62.35 N ATOM 272 CE2 TRP A 15 -2.725 -19.079 8.803 1.00 4.32 C ATOM 273 CE3 TRP A 15 -1.247 -17.596 7.599 1.00 43.22 C ATOM 274 CZ2 TRP A 15 -3.606 -18.040 9.091 1.00 41.13 C ATOM 275 CZ3 TRP A 15 -2.123 -16.566 7.885 1.00 45.14 C ATOM 276 CH2 TRP A 15 -3.290 -16.792 8.625 1.00 32.34 C ATOM 0 H TRP A 15 1.928 -20.784 5.258 1.00 43.32 H new ATOM 0 HA TRP A 15 0.278 -22.553 6.894 1.00 72.00 H new ATOM 0 HB2 TRP A 15 1.178 -20.627 8.004 1.00 3.13 H new ATOM 0 HB3 TRP A 15 0.710 -19.556 6.698 1.00 3.13 H new ATOM 0 HD1 TRP A 15 -1.464 -22.097 8.738 1.00 40.55 H new ATOM 0 HE1 TRP A 15 -3.528 -20.849 9.675 1.00 62.35 H new ATOM 0 HE3 TRP A 15 -0.349 -17.411 7.029 1.00 43.22 H new ATOM 0 HZ2 TRP A 15 -4.507 -18.212 9.662 1.00 41.13 H new ATOM 0 HZ3 TRP A 15 -1.904 -15.569 7.532 1.00 45.14 H new ATOM 0 HH2 TRP A 15 -3.954 -15.966 8.832 1.00 32.34 H new ATOM 287 N LEU A 16 -0.976 -20.547 4.575 1.00 3.30 N ATOM 288 CA LEU A 16 -2.126 -20.346 3.700 1.00 64.31 C ATOM 289 C LEU A 16 -1.688 -20.237 2.243 1.00 54.33 C ATOM 290 O LEU A 16 -0.929 -19.340 1.877 1.00 32.25 O ATOM 291 CB LEU A 16 -2.891 -19.087 4.111 1.00 43.02 C ATOM 292 CG LEU A 16 -3.824 -18.494 3.054 1.00 3.15 C ATOM 293 CD1 LEU A 16 -4.885 -19.506 2.651 1.00 13.44 C ATOM 294 CD2 LEU A 16 -4.470 -17.217 3.571 1.00 53.33 C ATOM 0 H LEU A 16 -0.225 -19.869 4.446 1.00 3.30 H new ATOM 0 HA LEU A 16 -2.783 -21.210 3.799 1.00 64.31 H new ATOM 0 HB2 LEU A 16 -3.480 -19.317 4.999 1.00 43.02 H new ATOM 0 HB3 LEU A 16 -2.168 -18.324 4.398 1.00 43.02 H new ATOM 0 HG LEU A 16 -3.234 -18.247 2.172 1.00 3.15 H new ATOM 0 HD11 LEU A 16 -5.540 -19.067 1.898 1.00 13.44 H new ATOM 0 HD12 LEU A 16 -4.404 -20.393 2.240 1.00 13.44 H new ATOM 0 HD13 LEU A 16 -5.473 -19.784 3.525 1.00 13.44 H new ATOM 0 HD21 LEU A 16 -5.131 -16.808 2.806 1.00 53.33 H new ATOM 0 HD22 LEU A 16 -5.047 -17.439 4.469 1.00 53.33 H new ATOM 0 HD23 LEU A 16 -3.695 -16.488 3.809 1.00 53.33 H new ATOM 306 N GLY A 17 -2.175 -21.155 1.413 1.00 12.13 N ATOM 307 CA GLY A 17 -1.825 -21.142 0.005 1.00 73.41 C ATOM 308 C GLY A 17 -0.756 -22.161 -0.336 1.00 4.22 C ATOM 309 O GLY A 17 -0.438 -22.370 -1.507 1.00 20.22 O ATOM 0 H GLY A 17 -2.805 -21.907 1.691 1.00 12.13 H new ATOM 0 HA2 GLY A 17 -2.716 -21.342 -0.590 1.00 73.41 H new ATOM 0 HA3 GLY A 17 -1.475 -20.147 -0.270 1.00 73.41 H new ATOM 313 N PHE A 18 -0.197 -22.795 0.689 1.00 23.15 N ATOM 314 CA PHE A 18 0.846 -23.795 0.493 1.00 21.51 C ATOM 315 C PHE A 18 0.432 -24.811 -0.568 1.00 25.10 C ATOM 316 O PHE A 18 0.912 -25.944 -0.576 1.00 60.15 O ATOM 317 CB PHE A 18 1.149 -24.512 1.810 1.00 24.25 C ATOM 318 CG PHE A 18 -0.073 -25.060 2.490 1.00 61.31 C ATOM 319 CD1 PHE A 18 -0.801 -24.278 3.372 1.00 23.22 C ATOM 320 CD2 PHE A 18 -0.494 -26.358 2.247 1.00 43.12 C ATOM 321 CE1 PHE A 18 -1.926 -24.779 3.999 1.00 71.31 C ATOM 322 CE2 PHE A 18 -1.618 -26.864 2.870 1.00 34.21 C ATOM 323 CZ PHE A 18 -2.335 -26.075 3.748 1.00 2.52 C ATOM 0 H PHE A 18 -0.449 -22.634 1.664 1.00 23.15 H new ATOM 0 HA PHE A 18 1.745 -23.283 0.151 1.00 21.51 H new ATOM 0 HB2 PHE A 18 1.845 -25.329 1.618 1.00 24.25 H new ATOM 0 HB3 PHE A 18 1.650 -23.818 2.485 1.00 24.25 H new ATOM 0 HD1 PHE A 18 -0.486 -23.265 3.572 1.00 23.22 H new ATOM 0 HD2 PHE A 18 0.063 -26.981 1.563 1.00 43.12 H new ATOM 0 HE1 PHE A 18 -2.485 -24.159 4.684 1.00 71.31 H new ATOM 0 HE2 PHE A 18 -1.936 -27.877 2.671 1.00 34.21 H new ATOM 0 HZ PHE A 18 -3.213 -26.470 4.237 1.00 2.52 H new TER 333 PHE A 18