USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=3 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 Set 1.1: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 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= -0.292 K(o=-0.29,f=0.54) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.651 0.387 -0.848 1.00 25.12 N ATOM 2 CA LEU A 1 2.287 -0.018 -1.168 1.00 10.11 C ATOM 3 C LEU A 1 2.280 -1.279 -2.025 1.00 61.35 C ATOM 4 O LEU A 1 2.258 -1.207 -3.253 1.00 70.34 O ATOM 5 CB LEU A 1 1.556 1.112 -1.896 1.00 65.42 C ATOM 6 CG LEU A 1 1.077 2.273 -1.024 1.00 62.23 C ATOM 7 CD1 LEU A 1 0.705 3.469 -1.886 1.00 55.02 C ATOM 8 CD2 LEU A 1 -0.103 1.843 -0.166 1.00 14.22 C ATOM 0 H1 LEU A 1 3.630 1.247 -0.264 1.00 25.12 H new ATOM 0 H2 LEU A 1 4.126 -0.376 -0.324 1.00 25.12 H new ATOM 0 H3 LEU A 1 4.172 0.578 -1.728 1.00 25.12 H new ATOM 0 HA LEU A 1 1.770 -0.234 -0.233 1.00 10.11 H new ATOM 0 HB2 LEU A 1 2.218 1.510 -2.664 1.00 65.42 H new ATOM 0 HB3 LEU A 1 0.692 0.688 -2.408 1.00 65.42 H new ATOM 0 HG LEU A 1 1.892 2.568 -0.363 1.00 62.23 H new ATOM 0 HD11 LEU A 1 0.366 4.286 -1.248 1.00 55.02 H new ATOM 0 HD12 LEU A 1 1.576 3.791 -2.457 1.00 55.02 H new ATOM 0 HD13 LEU A 1 -0.094 3.189 -2.572 1.00 55.02 H new ATOM 0 HD21 LEU A 1 -0.431 2.682 0.448 1.00 14.22 H new ATOM 0 HD22 LEU A 1 -0.922 1.522 -0.809 1.00 14.22 H new ATOM 0 HD23 LEU A 1 0.198 1.017 0.479 1.00 14.22 H new ATOM 20 N GLY A 2 2.297 -2.435 -1.369 1.00 22.51 N ATOM 21 CA GLY A 2 2.291 -3.697 -2.087 1.00 55.50 C ATOM 22 C GLY A 2 3.665 -4.331 -2.158 1.00 4.15 C ATOM 23 O GLY A 2 3.913 -5.204 -2.990 1.00 2.41 O ATOM 0 H GLY A 2 2.315 -2.521 -0.353 1.00 22.51 H new ATOM 0 HA2 GLY A 2 1.601 -4.386 -1.599 1.00 55.50 H new ATOM 0 HA3 GLY A 2 1.917 -3.534 -3.098 1.00 55.50 H new ATOM 27 N LYS A 3 4.564 -3.891 -1.283 1.00 33.12 N ATOM 28 CA LYS A 3 5.922 -4.421 -1.248 1.00 52.43 C ATOM 29 C LYS A 3 6.054 -5.511 -0.190 1.00 72.43 C ATOM 30 O LYS A 3 6.761 -6.500 -0.389 1.00 0.43 O ATOM 31 CB LYS A 3 6.922 -3.297 -0.966 1.00 20.44 C ATOM 32 CG LYS A 3 7.855 -3.007 -2.129 1.00 13.44 C ATOM 33 CD LYS A 3 9.085 -3.897 -2.093 1.00 22.32 C ATOM 34 CE LYS A 3 10.299 -3.196 -2.683 1.00 54.43 C ATOM 35 NZ LYS A 3 10.576 -3.645 -4.075 1.00 65.45 N ATOM 0 H LYS A 3 4.376 -3.168 -0.588 1.00 33.12 H new ATOM 0 HA LYS A 3 6.140 -4.858 -2.222 1.00 52.43 H new ATOM 0 HB2 LYS A 3 6.374 -2.389 -0.716 1.00 20.44 H new ATOM 0 HB3 LYS A 3 7.516 -3.562 -0.092 1.00 20.44 H new ATOM 0 HG2 LYS A 3 7.324 -3.157 -3.069 1.00 13.44 H new ATOM 0 HG3 LYS A 3 8.161 -1.961 -2.099 1.00 13.44 H new ATOM 0 HD2 LYS A 3 9.296 -4.187 -1.063 1.00 22.32 H new ATOM 0 HD3 LYS A 3 8.888 -4.814 -2.648 1.00 22.32 H new ATOM 0 HE2 LYS A 3 10.136 -2.118 -2.675 1.00 54.43 H new ATOM 0 HE3 LYS A 3 11.171 -3.391 -2.058 1.00 54.43 H new ATOM 0 HZ1 LYS A 3 11.411 -3.144 -4.442 1.00 65.45 H new ATOM 0 HZ2 LYS A 3 10.757 -4.669 -4.080 1.00 65.45 H new ATOM 0 HZ3 LYS A 3 9.754 -3.436 -4.677 1.00 65.45 H new ATOM 49 N TYR A 4 5.368 -5.326 0.932 1.00 22.42 N ATOM 50 CA TYR A 4 5.410 -6.295 2.022 1.00 51.54 C ATOM 51 C TYR A 4 4.622 -7.551 1.664 1.00 13.04 C ATOM 52 O TYR A 4 5.138 -8.665 1.747 1.00 2.34 O ATOM 53 CB TYR A 4 4.851 -5.675 3.304 1.00 74.43 C ATOM 54 CG TYR A 4 4.825 -4.164 3.285 1.00 51.20 C ATOM 55 CD1 TYR A 4 5.938 -3.425 3.668 1.00 35.45 C ATOM 56 CD2 TYR A 4 3.688 -3.474 2.883 1.00 52.23 C ATOM 57 CE1 TYR A 4 5.918 -2.044 3.654 1.00 60.34 C ATOM 58 CE2 TYR A 4 3.660 -2.093 2.863 1.00 13.23 C ATOM 59 CZ TYR A 4 4.777 -1.383 3.250 1.00 1.41 C ATOM 60 OH TYR A 4 4.754 -0.007 3.233 1.00 41.25 O ATOM 0 H TYR A 4 4.776 -4.515 1.111 1.00 22.42 H new ATOM 0 HA TYR A 4 6.450 -6.576 2.186 1.00 51.54 H new ATOM 0 HB2 TYR A 4 3.839 -6.045 3.465 1.00 74.43 H new ATOM 0 HB3 TYR A 4 5.451 -6.009 4.151 1.00 74.43 H new ATOM 0 HD1 TYR A 4 6.834 -3.940 3.982 1.00 35.45 H new ATOM 0 HD2 TYR A 4 2.811 -4.027 2.581 1.00 52.23 H new ATOM 0 HE1 TYR A 4 6.791 -1.485 3.958 1.00 60.34 H new ATOM 0 HE2 TYR A 4 2.768 -1.572 2.546 1.00 13.23 H new ATOM 0 HH TYR A 4 3.877 0.302 2.923 1.00 41.25 H new ATOM 70 N GLU A 5 3.368 -7.362 1.266 1.00 54.30 N ATOM 71 CA GLU A 5 2.507 -8.480 0.896 1.00 45.51 C ATOM 72 C GLU A 5 3.084 -9.238 -0.296 1.00 54.03 C ATOM 73 O GLU A 5 2.578 -10.294 -0.676 1.00 14.50 O ATOM 74 CB GLU A 5 1.099 -7.981 0.565 1.00 44.52 C ATOM 75 CG GLU A 5 0.449 -7.200 1.695 1.00 51.15 C ATOM 76 CD GLU A 5 0.466 -7.954 3.010 1.00 73.11 C ATOM 77 OE1 GLU A 5 0.141 -9.160 3.007 1.00 11.24 O ATOM 78 OE2 GLU A 5 0.804 -7.338 4.042 1.00 2.21 O ATOM 0 H GLU A 5 2.926 -6.446 1.191 1.00 54.30 H new ATOM 0 HA GLU A 5 2.452 -9.161 1.746 1.00 45.51 H new ATOM 0 HB2 GLU A 5 1.146 -7.349 -0.322 1.00 44.52 H new ATOM 0 HB3 GLU A 5 0.469 -8.835 0.316 1.00 44.52 H new ATOM 0 HG2 GLU A 5 0.967 -6.249 1.819 1.00 51.15 H new ATOM 0 HG3 GLU A 5 -0.582 -6.969 1.426 1.00 51.15 H new ATOM 85 N GLN A 6 4.144 -8.691 -0.882 1.00 22.04 N ATOM 86 CA GLN A 6 4.788 -9.315 -2.031 1.00 63.13 C ATOM 87 C GLN A 6 5.950 -10.200 -1.591 1.00 35.24 C ATOM 88 O GLN A 6 6.199 -11.253 -2.179 1.00 12.32 O ATOM 89 CB GLN A 6 5.287 -8.246 -3.005 1.00 61.44 C ATOM 90 CG GLN A 6 4.706 -8.379 -4.404 1.00 21.21 C ATOM 91 CD GLN A 6 3.191 -8.426 -4.404 1.00 52.33 C ATOM 92 OE1 GLN A 6 2.532 -7.588 -3.787 1.00 63.01 O ATOM 93 NE2 GLN A 6 2.629 -9.408 -5.099 1.00 53.21 N ATOM 0 H GLN A 6 4.575 -7.817 -0.580 1.00 22.04 H new ATOM 0 HA GLN A 6 4.050 -9.940 -2.534 1.00 63.13 H new ATOM 0 HB2 GLN A 6 5.038 -7.261 -2.609 1.00 61.44 H new ATOM 0 HB3 GLN A 6 6.374 -8.300 -3.065 1.00 61.44 H new ATOM 0 HG2 GLN A 6 5.040 -7.539 -5.013 1.00 21.21 H new ATOM 0 HG3 GLN A 6 5.094 -9.285 -4.870 1.00 21.21 H new ATOM 0 HE21 GLN A 6 3.213 -10.081 -5.595 1.00 53.21 H new ATOM 0 HE22 GLN A 6 1.613 -9.490 -5.136 1.00 53.21 H new ATOM 102 N TYR A 7 6.657 -9.767 -0.553 1.00 54.52 N ATOM 103 CA TYR A 7 7.794 -10.518 -0.035 1.00 73.25 C ATOM 104 C TYR A 7 7.401 -11.314 1.205 1.00 21.34 C ATOM 105 O TYR A 7 8.066 -12.285 1.570 1.00 54.24 O ATOM 106 CB TYR A 7 8.949 -9.572 0.296 1.00 32.04 C ATOM 107 CG TYR A 7 8.916 -9.051 1.715 1.00 11.43 C ATOM 108 CD1 TYR A 7 9.249 -9.871 2.786 1.00 44.21 C ATOM 109 CD2 TYR A 7 8.552 -7.737 1.985 1.00 2.10 C ATOM 110 CE1 TYR A 7 9.220 -9.399 4.084 1.00 52.33 C ATOM 111 CE2 TYR A 7 8.521 -7.256 3.280 1.00 43.34 C ATOM 112 CZ TYR A 7 8.855 -8.091 4.326 1.00 45.45 C ATOM 113 OH TYR A 7 8.826 -7.616 5.617 1.00 62.01 O ATOM 0 H TYR A 7 6.462 -8.899 -0.054 1.00 54.52 H new ATOM 0 HA TYR A 7 8.117 -11.218 -0.806 1.00 73.25 H new ATOM 0 HB2 TYR A 7 9.893 -10.092 0.130 1.00 32.04 H new ATOM 0 HB3 TYR A 7 8.925 -8.728 -0.393 1.00 32.04 H new ATOM 0 HD1 TYR A 7 9.536 -10.896 2.600 1.00 44.21 H new ATOM 0 HD2 TYR A 7 8.289 -7.081 1.169 1.00 2.10 H new ATOM 0 HE1 TYR A 7 9.482 -10.050 4.905 1.00 52.33 H new ATOM 0 HE2 TYR A 7 8.237 -6.232 3.472 1.00 43.34 H new ATOM 0 HH TYR A 7 8.550 -6.676 5.614 1.00 62.01 H new ATOM 123 N ILE A 8 6.317 -10.896 1.850 1.00 74.55 N ATOM 124 CA ILE A 8 5.834 -11.571 3.048 1.00 14.42 C ATOM 125 C ILE A 8 4.892 -12.716 2.693 1.00 54.01 C ATOM 126 O ILE A 8 4.599 -13.575 3.525 1.00 62.22 O ATOM 127 CB ILE A 8 5.103 -10.593 3.988 1.00 24.22 C ATOM 128 CG1 ILE A 8 5.137 -11.114 5.427 1.00 43.53 C ATOM 129 CG2 ILE A 8 3.668 -10.387 3.527 1.00 22.43 C ATOM 130 CD1 ILE A 8 6.277 -10.550 6.246 1.00 21.23 C ATOM 0 H ILE A 8 5.757 -10.093 1.563 1.00 74.55 H new ATOM 0 HA ILE A 8 6.710 -11.970 3.560 1.00 14.42 H new ATOM 0 HB ILE A 8 5.615 -9.631 3.957 1.00 24.22 H new ATOM 0 HG12 ILE A 8 4.194 -10.870 5.916 1.00 43.53 H new ATOM 0 HG13 ILE A 8 5.215 -12.201 5.410 1.00 43.53 H new ATOM 0 HG21 ILE A 8 3.165 -9.694 4.201 1.00 22.43 H new ATOM 0 HG22 ILE A 8 3.666 -9.977 2.517 1.00 22.43 H new ATOM 0 HG23 ILE A 8 3.144 -11.343 3.532 1.00 22.43 H new ATOM 0 HD11 ILE A 8 6.239 -10.962 7.254 1.00 21.23 H new ATOM 0 HD12 ILE A 8 7.226 -10.816 5.780 1.00 21.23 H new ATOM 0 HD13 ILE A 8 6.188 -9.465 6.294 1.00 21.23 H new ATOM 142 N LYS A 9 4.420 -12.723 1.451 1.00 63.34 N ATOM 143 CA LYS A 9 3.514 -13.765 0.982 1.00 55.50 C ATOM 144 C LYS A 9 4.275 -15.049 0.669 1.00 11.30 C ATOM 145 O LYS A 9 3.673 -16.084 0.383 1.00 2.20 O ATOM 146 CB LYS A 9 2.759 -13.290 -0.262 1.00 70.31 C ATOM 147 CG LYS A 9 3.670 -12.876 -1.405 1.00 32.31 C ATOM 148 CD LYS A 9 2.897 -12.714 -2.703 1.00 61.52 C ATOM 149 CE LYS A 9 2.578 -14.061 -3.333 1.00 72.54 C ATOM 150 NZ LYS A 9 1.194 -14.103 -3.883 1.00 44.31 N ATOM 0 H LYS A 9 4.650 -12.018 0.750 1.00 63.34 H new ATOM 0 HA LYS A 9 2.798 -13.974 1.777 1.00 55.50 H new ATOM 0 HB2 LYS A 9 2.101 -14.088 -0.604 1.00 70.31 H new ATOM 0 HB3 LYS A 9 2.123 -12.447 0.009 1.00 70.31 H new ATOM 0 HG2 LYS A 9 4.165 -11.937 -1.156 1.00 32.31 H new ATOM 0 HG3 LYS A 9 4.452 -13.623 -1.537 1.00 32.31 H new ATOM 0 HD2 LYS A 9 1.971 -12.172 -2.511 1.00 61.52 H new ATOM 0 HD3 LYS A 9 3.479 -12.113 -3.402 1.00 61.52 H new ATOM 0 HE2 LYS A 9 3.292 -14.267 -4.130 1.00 72.54 H new ATOM 0 HE3 LYS A 9 2.697 -14.848 -2.588 1.00 72.54 H new ATOM 0 HZ1 LYS A 9 1.016 -15.037 -4.303 1.00 44.31 H new ATOM 0 HZ2 LYS A 9 0.511 -13.932 -3.118 1.00 44.31 H new ATOM 0 HZ3 LYS A 9 1.088 -13.369 -4.612 1.00 44.31 H new ATOM 164 N TRP A 10 5.600 -14.974 0.727 1.00 75.34 N ATOM 165 CA TRP A 10 6.443 -16.132 0.450 1.00 34.04 C ATOM 166 C TRP A 10 6.319 -17.172 1.558 1.00 31.14 C ATOM 167 O TRP A 10 5.953 -18.324 1.323 1.00 10.11 O ATOM 168 CB TRP A 10 7.902 -15.701 0.299 1.00 24.20 C ATOM 169 CG TRP A 10 8.280 -15.369 -1.113 1.00 23.12 C ATOM 170 CD1 TRP A 10 8.502 -14.125 -1.631 1.00 22.12 C ATOM 171 CD2 TRP A 10 8.479 -16.294 -2.187 1.00 75.41 C ATOM 172 NE1 TRP A 10 8.826 -14.221 -2.963 1.00 24.44 N ATOM 173 CE2 TRP A 10 8.820 -15.542 -3.328 1.00 15.52 C ATOM 174 CE3 TRP A 10 8.403 -17.686 -2.296 1.00 43.53 C ATOM 175 CZ2 TRP A 10 9.083 -16.135 -4.560 1.00 13.24 C ATOM 176 CZ3 TRP A 10 8.664 -18.273 -3.520 1.00 4.25 C ATOM 177 CH2 TRP A 10 9.002 -17.499 -4.638 1.00 14.43 C ATOM 0 H TRP A 10 6.113 -14.125 0.963 1.00 75.34 H new ATOM 0 HA TRP A 10 6.106 -16.581 -0.484 1.00 34.04 H new ATOM 0 HB2 TRP A 10 8.084 -14.831 0.930 1.00 24.20 H new ATOM 0 HB3 TRP A 10 8.549 -16.499 0.663 1.00 24.20 H new ATOM 0 HD1 TRP A 10 8.433 -13.201 -1.075 1.00 22.12 H new ATOM 0 HE1 TRP A 10 9.037 -13.436 -3.580 1.00 24.44 H new ATOM 0 HE3 TRP A 10 8.145 -18.291 -1.440 1.00 43.53 H new ATOM 0 HZ2 TRP A 10 9.342 -15.540 -5.423 1.00 13.24 H new ATOM 0 HZ3 TRP A 10 8.606 -19.347 -3.616 1.00 4.25 H new ATOM 0 HH2 TRP A 10 9.203 -17.988 -5.580 1.00 14.43 H new ATOM 188 N PRO A 11 6.630 -16.760 2.796 1.00 2.22 N ATOM 189 CA PRO A 11 6.560 -17.642 3.965 1.00 4.52 C ATOM 190 C PRO A 11 5.125 -17.997 4.339 1.00 43.53 C ATOM 191 O PRO A 11 4.826 -19.143 4.672 1.00 65.30 O ATOM 192 CB PRO A 11 7.212 -16.812 5.074 1.00 21.05 C ATOM 193 CG PRO A 11 7.018 -15.396 4.653 1.00 63.54 C ATOM 194 CD PRO A 11 7.074 -15.401 3.150 1.00 52.11 C ATOM 0 HA PRO A 11 7.051 -18.598 3.784 1.00 4.52 H new ATOM 0 HB2 PRO A 11 6.745 -17.005 6.040 1.00 21.05 H new ATOM 0 HB3 PRO A 11 8.270 -17.052 5.178 1.00 21.05 H new ATOM 0 HG2 PRO A 11 6.062 -15.011 5.007 1.00 63.54 H new ATOM 0 HG3 PRO A 11 7.794 -14.755 5.071 1.00 63.54 H new ATOM 0 HD2 PRO A 11 6.421 -14.641 2.721 1.00 52.11 H new ATOM 0 HD3 PRO A 11 8.081 -15.199 2.785 1.00 52.11 H new ATOM 202 N TRP A 12 4.242 -17.007 4.280 1.00 11.33 N ATOM 203 CA TRP A 12 2.837 -17.216 4.612 1.00 1.34 C ATOM 204 C TRP A 12 2.273 -18.416 3.860 1.00 55.52 C ATOM 205 O TRP A 12 1.400 -19.122 4.365 1.00 60.42 O ATOM 206 CB TRP A 12 2.023 -15.963 4.285 1.00 75.21 C ATOM 207 CG TRP A 12 2.415 -14.769 5.101 1.00 31.24 C ATOM 208 CD1 TRP A 12 2.019 -13.477 4.906 1.00 13.13 C ATOM 209 CD2 TRP A 12 3.282 -14.758 6.241 1.00 51.53 C ATOM 210 NE1 TRP A 12 2.587 -12.662 5.856 1.00 64.42 N ATOM 211 CE2 TRP A 12 3.366 -13.424 6.687 1.00 51.14 C ATOM 212 CE3 TRP A 12 3.994 -15.744 6.929 1.00 53.32 C ATOM 213 CZ2 TRP A 12 4.134 -13.055 7.788 1.00 50.54 C ATOM 214 CZ3 TRP A 12 4.756 -15.375 8.021 1.00 31.40 C ATOM 215 CH2 TRP A 12 4.821 -14.041 8.442 1.00 13.44 C ATOM 0 H TRP A 12 4.473 -16.052 4.006 1.00 11.33 H new ATOM 0 HA TRP A 12 2.767 -17.416 5.681 1.00 1.34 H new ATOM 0 HB2 TRP A 12 2.143 -15.727 3.228 1.00 75.21 H new ATOM 0 HB3 TRP A 12 0.966 -16.173 4.447 1.00 75.21 H new ATOM 0 HD1 TRP A 12 1.357 -13.144 4.121 1.00 13.13 H new ATOM 0 HE1 TRP A 12 2.451 -11.654 5.930 1.00 64.42 H new ATOM 0 HE3 TRP A 12 3.950 -16.776 6.613 1.00 53.32 H new ATOM 0 HZ2 TRP A 12 4.186 -12.027 8.114 1.00 50.54 H new ATOM 0 HZ3 TRP A 12 5.311 -16.129 8.559 1.00 31.40 H new ATOM 0 HH2 TRP A 12 5.425 -13.785 9.300 1.00 13.44 H new ATOM 226 N TYR A 13 2.775 -18.640 2.651 1.00 42.11 N ATOM 227 CA TYR A 13 2.319 -19.754 1.828 1.00 13.31 C ATOM 228 C TYR A 13 2.173 -21.023 2.662 1.00 71.13 C ATOM 229 O TYR A 13 1.097 -21.619 2.724 1.00 4.24 O ATOM 230 CB TYR A 13 3.294 -19.997 0.675 1.00 1.41 C ATOM 231 CG TYR A 13 2.816 -19.445 -0.649 1.00 73.20 C ATOM 232 CD1 TYR A 13 2.185 -18.209 -0.722 1.00 22.11 C ATOM 233 CD2 TYR A 13 2.993 -20.160 -1.827 1.00 22.41 C ATOM 234 CE1 TYR A 13 1.746 -17.701 -1.929 1.00 72.53 C ATOM 235 CE2 TYR A 13 2.558 -19.660 -3.039 1.00 4.12 C ATOM 236 CZ TYR A 13 1.935 -18.430 -3.085 1.00 22.31 C ATOM 237 OH TYR A 13 1.499 -17.929 -4.290 1.00 44.00 O ATOM 0 H TYR A 13 3.498 -18.065 2.219 1.00 42.11 H new ATOM 0 HA TYR A 13 1.342 -19.495 1.420 1.00 13.31 H new ATOM 0 HB2 TYR A 13 4.255 -19.545 0.922 1.00 1.41 H new ATOM 0 HB3 TYR A 13 3.462 -21.069 0.573 1.00 1.41 H new ATOM 0 HD1 TYR A 13 2.035 -17.636 0.181 1.00 22.11 H new ATOM 0 HD2 TYR A 13 3.479 -21.124 -1.795 1.00 22.41 H new ATOM 0 HE1 TYR A 13 1.258 -16.739 -1.968 1.00 72.53 H new ATOM 0 HE2 TYR A 13 2.705 -20.229 -3.945 1.00 4.12 H new ATOM 0 HH TYR A 13 1.710 -18.565 -5.005 1.00 44.00 H new ATOM 247 N VAL A 14 3.264 -21.431 3.302 1.00 61.41 N ATOM 248 CA VAL A 14 3.259 -22.629 4.134 1.00 43.31 C ATOM 249 C VAL A 14 1.981 -22.718 4.960 1.00 25.45 C ATOM 250 O VAL A 14 1.468 -23.809 5.212 1.00 5.32 O ATOM 251 CB VAL A 14 4.474 -22.659 5.081 1.00 14.20 C ATOM 252 CG1 VAL A 14 5.769 -22.548 4.292 1.00 3.21 C ATOM 253 CG2 VAL A 14 4.371 -21.546 6.113 1.00 23.02 C ATOM 0 H VAL A 14 4.162 -20.950 3.261 1.00 61.41 H new ATOM 0 HA VAL A 14 3.312 -23.484 3.460 1.00 43.31 H new ATOM 0 HB VAL A 14 4.479 -23.613 5.608 1.00 14.20 H new ATOM 0 HG11 VAL A 14 6.616 -22.571 4.978 1.00 3.21 H new ATOM 0 HG12 VAL A 14 5.843 -23.383 3.595 1.00 3.21 H new ATOM 0 HG13 VAL A 14 5.777 -21.610 3.736 1.00 3.21 H new ATOM 0 HG21 VAL A 14 5.237 -21.581 6.774 1.00 23.02 H new ATOM 0 HG22 VAL A 14 4.341 -20.582 5.606 1.00 23.02 H new ATOM 0 HG23 VAL A 14 3.461 -21.677 6.699 1.00 23.02 H new ATOM 263 N TRP A 15 1.473 -21.565 5.379 1.00 33.54 N ATOM 264 CA TRP A 15 0.253 -21.514 6.178 1.00 42.30 C ATOM 265 C TRP A 15 -0.979 -21.430 5.285 1.00 74.35 C ATOM 266 O TRP A 15 -1.895 -22.246 5.396 1.00 74.33 O ATOM 267 CB TRP A 15 0.292 -20.316 7.128 1.00 12.40 C ATOM 268 CG TRP A 15 -1.027 -20.034 7.783 1.00 63.12 C ATOM 269 CD1 TRP A 15 -1.906 -19.040 7.460 1.00 33.43 C ATOM 270 CD2 TRP A 15 -1.613 -20.753 8.873 1.00 70.50 C ATOM 271 NE1 TRP A 15 -3.004 -19.099 8.284 1.00 12.34 N ATOM 272 CE2 TRP A 15 -2.849 -20.141 9.159 1.00 31.41 C ATOM 273 CE3 TRP A 15 -1.215 -21.856 9.634 1.00 75.23 C ATOM 274 CZ2 TRP A 15 -3.687 -20.596 10.174 1.00 51.11 C ATOM 275 CZ3 TRP A 15 -2.048 -22.306 10.641 1.00 53.24 C ATOM 276 CH2 TRP A 15 -3.273 -21.677 10.903 1.00 62.20 C ATOM 0 H TRP A 15 1.886 -20.654 5.180 1.00 33.54 H new ATOM 0 HA TRP A 15 0.192 -22.432 6.763 1.00 42.30 H new ATOM 0 HB2 TRP A 15 1.041 -20.497 7.899 1.00 12.40 H new ATOM 0 HB3 TRP A 15 0.611 -19.433 6.575 1.00 12.40 H new ATOM 0 HD1 TRP A 15 -1.760 -18.315 6.673 1.00 33.43 H new ATOM 0 HE1 TRP A 15 -3.805 -18.469 8.250 1.00 12.34 H new ATOM 0 HE3 TRP A 15 -0.274 -22.348 9.439 1.00 75.23 H new ATOM 0 HZ2 TRP A 15 -4.631 -20.112 10.378 1.00 51.11 H new ATOM 0 HZ3 TRP A 15 -1.750 -23.157 11.236 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -3.902 -22.053 11.696 1.00 62.20 H new ATOM 287 N LEU A 16 -0.997 -20.440 4.399 1.00 62.42 N ATOM 288 CA LEU A 16 -2.118 -20.251 3.485 1.00 12.11 C ATOM 289 C LEU A 16 -1.633 -20.141 2.043 1.00 31.12 C ATOM 290 O LEU A 16 -0.869 -19.239 1.701 1.00 30.55 O ATOM 291 CB LEU A 16 -2.906 -18.997 3.867 1.00 14.20 C ATOM 292 CG LEU A 16 -3.813 -18.417 2.781 1.00 43.15 C ATOM 293 CD1 LEU A 16 -4.831 -19.451 2.326 1.00 25.42 C ATOM 294 CD2 LEU A 16 -4.512 -17.163 3.283 1.00 15.52 C ATOM 0 H LEU A 16 -0.248 -19.756 4.294 1.00 62.42 H new ATOM 0 HA LEU A 16 -2.770 -21.121 3.564 1.00 12.11 H new ATOM 0 HB2 LEU A 16 -3.519 -19.229 4.738 1.00 14.20 H new ATOM 0 HB3 LEU A 16 -2.198 -18.226 4.171 1.00 14.20 H new ATOM 0 HG LEU A 16 -3.194 -18.146 1.925 1.00 43.15 H new ATOM 0 HD11 LEU A 16 -5.467 -19.020 1.553 1.00 25.42 H new ATOM 0 HD12 LEU A 16 -4.311 -20.321 1.924 1.00 25.42 H new ATOM 0 HD13 LEU A 16 -5.445 -19.755 3.174 1.00 25.42 H new ATOM 0 HD21 LEU A 16 -5.153 -16.764 2.497 1.00 15.52 H new ATOM 0 HD22 LEU A 16 -5.118 -17.409 4.155 1.00 15.52 H new ATOM 0 HD23 LEU A 16 -3.767 -16.416 3.557 1.00 15.52 H new ATOM 306 N GLY A 17 -2.085 -21.065 1.200 1.00 3.21 N ATOM 307 CA GLY A 17 -1.688 -21.053 -0.196 1.00 1.42 C ATOM 308 C GLY A 17 -0.599 -22.063 -0.498 1.00 0.12 C ATOM 309 O GLY A 17 -0.239 -22.271 -1.657 1.00 1.43 O ATOM 0 H GLY A 17 -2.719 -21.821 1.459 1.00 3.21 H new ATOM 0 HA2 GLY A 17 -2.557 -21.263 -0.819 1.00 1.42 H new ATOM 0 HA3 GLY A 17 -1.338 -20.056 -0.462 1.00 1.42 H new ATOM 313 N PHE A 18 -0.071 -22.692 0.547 1.00 14.01 N ATOM 314 CA PHE A 18 0.985 -23.684 0.388 1.00 24.33 C ATOM 315 C PHE A 18 0.616 -24.705 -0.684 1.00 63.01 C ATOM 316 O PHE A 18 0.999 -25.871 -0.602 1.00 65.34 O ATOM 317 CB PHE A 18 1.249 -24.396 1.717 1.00 64.23 C ATOM 318 CG PHE A 18 0.009 -24.952 2.356 1.00 51.11 C ATOM 319 CD1 PHE A 18 -0.753 -24.174 3.212 1.00 14.30 C ATOM 320 CD2 PHE A 18 -0.394 -26.253 2.101 1.00 55.32 C ATOM 321 CE1 PHE A 18 -1.896 -24.682 3.802 1.00 44.24 C ATOM 322 CE2 PHE A 18 -1.536 -26.766 2.687 1.00 21.01 C ATOM 323 CZ PHE A 18 -2.287 -25.980 3.539 1.00 23.24 C ATOM 0 H PHE A 18 -0.357 -22.532 1.513 1.00 14.01 H new ATOM 0 HA PHE A 18 1.891 -23.166 0.074 1.00 24.33 H new ATOM 0 HB2 PHE A 18 1.957 -25.207 1.551 1.00 64.23 H new ATOM 0 HB3 PHE A 18 1.721 -23.697 2.407 1.00 64.23 H new ATOM 0 HD1 PHE A 18 -0.451 -23.158 3.421 1.00 14.30 H new ATOM 0 HD2 PHE A 18 0.190 -26.873 1.437 1.00 55.32 H new ATOM 0 HE1 PHE A 18 -2.482 -24.065 4.467 1.00 44.24 H new ATOM 0 HE2 PHE A 18 -1.841 -27.781 2.479 1.00 21.01 H new ATOM 0 HZ PHE A 18 -3.179 -26.380 3.999 1.00 23.24 H new TER 333 PHE A 18