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 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 K(o=0,f=-1.5!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.924 0.379 -1.171 1.00 32.23 N ATOM 2 CA LEU A 1 2.611 -0.258 -1.168 1.00 40.52 C ATOM 3 C LEU A 1 2.622 -1.532 -2.006 1.00 22.32 C ATOM 4 O LEU A 1 2.849 -1.491 -3.214 1.00 75.13 O ATOM 5 CB LEU A 1 1.553 0.709 -1.704 1.00 20.25 C ATOM 6 CG LEU A 1 1.184 1.875 -0.786 1.00 50.34 C ATOM 7 CD1 LEU A 1 1.676 3.190 -1.371 1.00 4.24 C ATOM 8 CD2 LEU A 1 -0.320 1.920 -0.560 1.00 11.43 C ATOM 0 H1 LEU A 1 3.892 1.244 -0.594 1.00 32.23 H new ATOM 0 H2 LEU A 1 4.628 -0.275 -0.774 1.00 32.23 H new ATOM 0 H3 LEU A 1 4.189 0.623 -2.147 1.00 32.23 H new ATOM 0 HA LEU A 1 2.365 -0.524 -0.140 1.00 40.52 H new ATOM 0 HB2 LEU A 1 1.908 1.116 -2.651 1.00 20.25 H new ATOM 0 HB3 LEU A 1 0.647 0.142 -1.920 1.00 20.25 H new ATOM 0 HG LEU A 1 1.672 1.723 0.177 1.00 50.34 H new ATOM 0 HD11 LEU A 1 1.405 4.009 -0.705 1.00 4.24 H new ATOM 0 HD12 LEU A 1 2.760 3.156 -1.482 1.00 4.24 H new ATOM 0 HD13 LEU A 1 1.217 3.349 -2.347 1.00 4.24 H new ATOM 0 HD21 LEU A 1 -0.565 2.756 0.096 1.00 11.43 H new ATOM 0 HD22 LEU A 1 -0.828 2.048 -1.516 1.00 11.43 H new ATOM 0 HD23 LEU A 1 -0.646 0.989 -0.097 1.00 11.43 H new ATOM 20 N GLY A 2 2.374 -2.665 -1.355 1.00 11.45 N ATOM 21 CA GLY A 2 2.358 -3.935 -2.055 1.00 61.34 C ATOM 22 C GLY A 2 3.730 -4.577 -2.124 1.00 52.43 C ATOM 23 O GLY A 2 3.970 -5.462 -2.946 1.00 55.40 O ATOM 0 H GLY A 2 2.184 -2.725 -0.355 1.00 11.45 H new ATOM 0 HA2 GLY A 2 1.668 -4.614 -1.554 1.00 61.34 H new ATOM 0 HA3 GLY A 2 1.980 -3.784 -3.066 1.00 61.34 H new ATOM 27 N LYS A 3 4.635 -4.129 -1.260 1.00 55.13 N ATOM 28 CA LYS A 3 5.990 -4.664 -1.226 1.00 5.34 C ATOM 29 C LYS A 3 6.120 -5.750 -0.162 1.00 40.42 C ATOM 30 O LYS A 3 6.822 -6.742 -0.357 1.00 72.32 O ATOM 31 CB LYS A 3 6.996 -3.543 -0.951 1.00 31.24 C ATOM 32 CG LYS A 3 7.926 -3.261 -2.118 1.00 3.04 C ATOM 33 CD LYS A 3 7.247 -2.412 -3.179 1.00 44.03 C ATOM 34 CE LYS A 3 8.210 -1.402 -3.785 1.00 21.11 C ATOM 35 NZ LYS A 3 8.149 -0.089 -3.086 1.00 15.33 N ATOM 0 H LYS A 3 4.454 -3.396 -0.574 1.00 55.13 H new ATOM 0 HA LYS A 3 6.204 -5.106 -2.199 1.00 5.34 H new ATOM 0 HB2 LYS A 3 6.453 -2.632 -0.702 1.00 31.24 H new ATOM 0 HB3 LYS A 3 7.592 -3.807 -0.078 1.00 31.24 H new ATOM 0 HG2 LYS A 3 8.819 -2.750 -1.758 1.00 3.04 H new ATOM 0 HG3 LYS A 3 8.254 -4.202 -2.559 1.00 3.04 H new ATOM 0 HD2 LYS A 3 6.852 -3.056 -3.964 1.00 44.03 H new ATOM 0 HD3 LYS A 3 6.398 -1.888 -2.739 1.00 44.03 H new ATOM 0 HE2 LYS A 3 9.226 -1.793 -3.734 1.00 21.11 H new ATOM 0 HE3 LYS A 3 7.974 -1.263 -4.840 1.00 21.11 H new ATOM 0 HZ1 LYS A 3 8.820 0.571 -3.529 1.00 15.33 H new ATOM 0 HZ2 LYS A 3 7.186 0.297 -3.156 1.00 15.33 H new ATOM 0 HZ3 LYS A 3 8.399 -0.217 -2.085 1.00 15.33 H new ATOM 49 N TYR A 4 5.438 -5.555 0.961 1.00 25.12 N ATOM 50 CA TYR A 4 5.478 -6.518 2.056 1.00 44.33 C ATOM 51 C TYR A 4 4.685 -7.773 1.707 1.00 54.14 C ATOM 52 O TYR A 4 5.197 -8.888 1.794 1.00 60.11 O ATOM 53 CB TYR A 4 4.924 -5.890 3.336 1.00 50.45 C ATOM 54 CG TYR A 4 4.904 -4.378 3.309 1.00 42.02 C ATOM 55 CD1 TYR A 4 6.020 -3.642 3.686 1.00 4.12 C ATOM 56 CD2 TYR A 4 3.769 -3.686 2.905 1.00 10.31 C ATOM 57 CE1 TYR A 4 6.006 -2.261 3.664 1.00 3.20 C ATOM 58 CE2 TYR A 4 3.746 -2.305 2.878 1.00 3.33 C ATOM 59 CZ TYR A 4 4.867 -1.597 3.259 1.00 1.22 C ATOM 60 OH TYR A 4 4.850 -0.221 3.234 1.00 35.13 O ATOM 0 H TYR A 4 4.851 -4.740 1.137 1.00 25.12 H new ATOM 0 HA TYR A 4 6.518 -6.801 2.219 1.00 44.33 H new ATOM 0 HB2 TYR A 4 3.910 -6.256 3.501 1.00 50.45 H new ATOM 0 HB3 TYR A 4 5.524 -6.222 4.183 1.00 50.45 H new ATOM 0 HD1 TYR A 4 6.914 -4.159 4.002 1.00 4.12 H new ATOM 0 HD2 TYR A 4 2.889 -4.237 2.607 1.00 10.31 H new ATOM 0 HE1 TYR A 4 6.882 -1.704 3.962 1.00 3.20 H new ATOM 0 HE2 TYR A 4 2.856 -1.783 2.560 1.00 3.33 H new ATOM 0 HH TYR A 4 3.974 0.090 2.924 1.00 35.13 H new ATOM 70 N GLU A 5 3.430 -7.581 1.310 1.00 2.34 N ATOM 71 CA GLU A 5 2.565 -8.697 0.948 1.00 71.00 C ATOM 72 C GLU A 5 3.135 -9.464 -0.242 1.00 3.32 C ATOM 73 O GLU A 5 2.624 -10.519 -0.615 1.00 40.02 O ATOM 74 CB GLU A 5 1.158 -8.194 0.618 1.00 70.34 C ATOM 75 CG GLU A 5 0.491 -7.455 1.765 1.00 11.31 C ATOM 76 CD GLU A 5 -1.020 -7.581 1.741 1.00 70.03 C ATOM 77 OE1 GLU A 5 -1.645 -7.054 0.797 1.00 41.12 O ATOM 78 OE2 GLU A 5 -1.577 -8.208 2.666 1.00 13.21 O ATOM 0 H GLU A 5 2.991 -6.664 1.231 1.00 2.34 H new ATOM 0 HA GLU A 5 2.511 -9.373 1.801 1.00 71.00 H new ATOM 0 HB2 GLU A 5 1.211 -7.533 -0.247 1.00 70.34 H new ATOM 0 HB3 GLU A 5 0.536 -9.042 0.333 1.00 70.34 H new ATOM 0 HG2 GLU A 5 0.869 -7.843 2.711 1.00 11.31 H new ATOM 0 HG3 GLU A 5 0.765 -6.401 1.721 1.00 11.31 H new ATOM 85 N GLN A 6 4.197 -8.924 -0.832 1.00 72.00 N ATOM 86 CA GLN A 6 4.836 -9.556 -1.980 1.00 32.40 C ATOM 87 C GLN A 6 5.994 -10.444 -1.538 1.00 23.14 C ATOM 88 O GLN A 6 6.238 -11.501 -2.121 1.00 12.31 O ATOM 89 CB GLN A 6 5.337 -8.495 -2.960 1.00 50.54 C ATOM 90 CG GLN A 6 5.468 -8.999 -4.389 1.00 3.35 C ATOM 91 CD GLN A 6 4.176 -8.876 -5.172 1.00 21.43 C ATOM 92 OE1 GLN A 6 3.097 -9.179 -4.662 1.00 53.01 O ATOM 93 NE2 GLN A 6 4.279 -8.431 -6.418 1.00 40.34 N ATOM 0 H GLN A 6 4.632 -8.051 -0.534 1.00 72.00 H new ATOM 0 HA GLN A 6 4.094 -10.179 -2.479 1.00 32.40 H new ATOM 0 HB2 GLN A 6 4.653 -7.646 -2.944 1.00 50.54 H new ATOM 0 HB3 GLN A 6 6.307 -8.129 -2.622 1.00 50.54 H new ATOM 0 HG2 GLN A 6 6.252 -8.438 -4.898 1.00 3.35 H new ATOM 0 HG3 GLN A 6 5.782 -10.043 -4.375 1.00 3.35 H new ATOM 0 HE21 GLN A 6 5.194 -8.192 -6.800 1.00 40.34 H new ATOM 0 HE22 GLN A 6 3.443 -8.328 -6.994 1.00 40.34 H new ATOM 102 N TYR A 7 6.706 -10.008 -0.504 1.00 72.10 N ATOM 103 CA TYR A 7 7.841 -10.762 0.015 1.00 51.01 C ATOM 104 C TYR A 7 7.448 -11.550 1.261 1.00 52.12 C ATOM 105 O TYR A 7 8.109 -12.521 1.629 1.00 62.34 O ATOM 106 CB TYR A 7 9.001 -9.819 0.339 1.00 32.11 C ATOM 107 CG TYR A 7 8.973 -9.290 1.755 1.00 3.21 C ATOM 108 CD1 TYR A 7 9.306 -10.106 2.829 1.00 33.32 C ATOM 109 CD2 TYR A 7 8.614 -7.974 2.019 1.00 1.13 C ATOM 110 CE1 TYR A 7 9.281 -9.627 4.125 1.00 64.41 C ATOM 111 CE2 TYR A 7 8.588 -7.486 3.311 1.00 25.14 C ATOM 112 CZ TYR A 7 8.923 -8.317 4.361 1.00 54.43 C ATOM 113 OH TYR A 7 8.897 -7.835 5.649 1.00 11.15 O ATOM 0 H TYR A 7 6.517 -9.136 -0.009 1.00 72.10 H new ATOM 0 HA TYR A 7 8.158 -11.467 -0.753 1.00 51.01 H new ATOM 0 HB2 TYR A 7 9.942 -10.344 0.175 1.00 32.11 H new ATOM 0 HB3 TYR A 7 8.980 -8.978 -0.355 1.00 32.11 H new ATOM 0 HD1 TYR A 7 9.589 -11.132 2.648 1.00 33.32 H new ATOM 0 HD2 TYR A 7 8.351 -7.321 1.200 1.00 1.13 H new ATOM 0 HE1 TYR A 7 9.541 -10.276 4.949 1.00 64.41 H new ATOM 0 HE2 TYR A 7 8.307 -6.460 3.499 1.00 25.14 H new ATOM 0 HH TYR A 7 8.625 -6.893 5.641 1.00 11.15 H new ATOM 123 N ILE A 8 6.367 -11.124 1.905 1.00 34.23 N ATOM 124 CA ILE A 8 5.884 -11.790 3.109 1.00 74.04 C ATOM 125 C ILE A 8 4.936 -12.933 2.761 1.00 30.25 C ATOM 126 O ILE A 8 4.642 -13.787 3.599 1.00 54.34 O ATOM 127 CB ILE A 8 5.160 -10.805 4.045 1.00 11.32 C ATOM 128 CG1 ILE A 8 5.195 -11.318 5.486 1.00 11.33 C ATOM 129 CG2 ILE A 8 3.724 -10.595 3.587 1.00 65.14 C ATOM 130 CD1 ILE A 8 6.339 -10.755 6.300 1.00 21.22 C ATOM 0 H ILE A 8 5.809 -10.321 1.614 1.00 34.23 H new ATOM 0 HA ILE A 8 6.759 -12.189 3.622 1.00 74.04 H new ATOM 0 HB ILE A 8 5.676 -9.846 4.007 1.00 11.32 H new ATOM 0 HG12 ILE A 8 4.254 -11.067 5.975 1.00 11.33 H new ATOM 0 HG13 ILE A 8 5.269 -12.405 5.474 1.00 11.33 H new ATOM 0 HG21 ILE A 8 3.226 -9.896 4.259 1.00 65.14 H new ATOM 0 HG22 ILE A 8 3.720 -10.190 2.575 1.00 65.14 H new ATOM 0 HG23 ILE A 8 3.195 -11.548 3.598 1.00 65.14 H new ATOM 0 HD11 ILE A 8 6.301 -11.162 7.311 1.00 21.22 H new ATOM 0 HD12 ILE A 8 7.286 -11.028 5.834 1.00 21.22 H new ATOM 0 HD13 ILE A 8 6.255 -9.669 6.343 1.00 21.22 H new ATOM 142 N LYS A 9 4.462 -12.945 1.520 1.00 31.23 N ATOM 143 CA LYS A 9 3.550 -13.985 1.059 1.00 34.02 C ATOM 144 C LYS A 9 4.305 -15.274 0.751 1.00 32.03 C ATOM 145 O LYS A 9 3.698 -16.308 0.472 1.00 20.13 O ATOM 146 CB LYS A 9 2.794 -13.514 -0.186 1.00 23.23 C ATOM 147 CG LYS A 9 3.704 -13.110 -1.333 1.00 2.14 C ATOM 148 CD LYS A 9 2.908 -12.740 -2.573 1.00 32.33 C ATOM 149 CE LYS A 9 2.499 -13.975 -3.361 1.00 33.10 C ATOM 150 NZ LYS A 9 1.033 -14.225 -3.280 1.00 11.33 N ATOM 0 H LYS A 9 4.695 -12.246 0.815 1.00 31.23 H new ATOM 0 HA LYS A 9 2.835 -14.186 1.857 1.00 34.02 H new ATOM 0 HB2 LYS A 9 2.132 -14.312 -0.522 1.00 23.23 H new ATOM 0 HB3 LYS A 9 2.162 -12.667 0.081 1.00 23.23 H new ATOM 0 HG2 LYS A 9 4.320 -12.264 -1.029 1.00 2.14 H new ATOM 0 HG3 LYS A 9 4.383 -13.930 -1.567 1.00 2.14 H new ATOM 0 HD2 LYS A 9 2.018 -12.181 -2.282 1.00 32.33 H new ATOM 0 HD3 LYS A 9 3.504 -12.083 -3.207 1.00 32.33 H new ATOM 0 HE2 LYS A 9 2.789 -13.852 -4.404 1.00 33.10 H new ATOM 0 HE3 LYS A 9 3.037 -14.843 -2.980 1.00 33.10 H new ATOM 0 HZ1 LYS A 9 0.795 -15.075 -3.830 1.00 11.33 H new ATOM 0 HZ2 LYS A 9 0.759 -14.367 -2.287 1.00 11.33 H new ATOM 0 HZ3 LYS A 9 0.520 -13.407 -3.667 1.00 11.33 H new ATOM 164 N TRP A 10 5.630 -15.205 0.805 1.00 11.03 N ATOM 165 CA TRP A 10 6.467 -16.368 0.533 1.00 4.24 C ATOM 166 C TRP A 10 6.342 -17.401 1.647 1.00 32.51 C ATOM 167 O TRP A 10 5.970 -18.553 1.419 1.00 44.12 O ATOM 168 CB TRP A 10 7.929 -15.944 0.376 1.00 34.05 C ATOM 169 CG TRP A 10 8.305 -15.621 -1.038 1.00 13.21 C ATOM 170 CD1 TRP A 10 8.530 -14.380 -1.563 1.00 62.50 C ATOM 171 CD2 TRP A 10 8.497 -16.553 -2.108 1.00 0.32 C ATOM 172 NE1 TRP A 10 8.851 -14.485 -2.895 1.00 61.10 N ATOM 173 CE2 TRP A 10 8.838 -15.807 -3.253 1.00 64.22 C ATOM 174 CE3 TRP A 10 8.416 -17.944 -2.209 1.00 62.03 C ATOM 175 CZ2 TRP A 10 9.097 -16.408 -4.482 1.00 74.04 C ATOM 176 CZ3 TRP A 10 8.672 -18.539 -3.430 1.00 4.20 C ATOM 177 CH2 TRP A 10 9.010 -17.772 -4.553 1.00 41.10 C ATOM 0 H TRP A 10 6.148 -14.357 1.034 1.00 11.03 H new ATOM 0 HA TRP A 10 6.125 -16.821 -0.397 1.00 4.24 H new ATOM 0 HB2 TRP A 10 8.116 -15.072 1.002 1.00 34.05 H new ATOM 0 HB3 TRP A 10 8.573 -16.744 0.742 1.00 34.05 H new ATOM 0 HD1 TRP A 10 8.465 -13.453 -1.012 1.00 62.50 H new ATOM 0 HE1 TRP A 10 9.064 -13.705 -3.516 1.00 61.10 H new ATOM 0 HE3 TRP A 10 8.158 -18.544 -1.349 1.00 62.03 H new ATOM 0 HZ2 TRP A 10 9.357 -15.819 -5.349 1.00 74.04 H new ATOM 0 HZ3 TRP A 10 8.610 -19.613 -3.520 1.00 4.20 H new ATOM 0 HH2 TRP A 10 9.206 -18.267 -5.493 1.00 41.10 H new ATOM 188 N PRO A 11 6.658 -16.984 2.882 1.00 14.10 N ATOM 189 CA PRO A 11 6.587 -17.859 4.056 1.00 72.11 C ATOM 190 C PRO A 11 5.151 -18.206 4.434 1.00 30.14 C ATOM 191 O PRO A 11 4.848 -19.350 4.774 1.00 50.10 O ATOM 192 CB PRO A 11 7.244 -17.027 5.159 1.00 4.43 C ATOM 193 CG PRO A 11 7.056 -15.612 4.730 1.00 33.53 C ATOM 194 CD PRO A 11 7.108 -15.625 3.228 1.00 72.14 C ATOM 0 HA PRO A 11 7.074 -18.818 3.880 1.00 72.11 H new ATOM 0 HB2 PRO A 11 6.777 -17.213 6.126 1.00 4.43 H new ATOM 0 HB3 PRO A 11 8.301 -17.272 5.263 1.00 4.43 H new ATOM 0 HG2 PRO A 11 6.103 -15.220 5.084 1.00 33.53 H new ATOM 0 HG3 PRO A 11 7.836 -14.972 5.142 1.00 33.53 H new ATOM 0 HD2 PRO A 11 6.457 -14.864 2.797 1.00 72.14 H new ATOM 0 HD3 PRO A 11 8.115 -15.429 2.859 1.00 72.14 H new ATOM 202 N TRP A 12 4.272 -17.213 4.373 1.00 13.34 N ATOM 203 CA TRP A 12 2.867 -17.414 4.710 1.00 72.03 C ATOM 204 C TRP A 12 2.296 -18.615 3.965 1.00 75.41 C ATOM 205 O TRP A 12 1.421 -19.316 4.476 1.00 63.02 O ATOM 206 CB TRP A 12 2.057 -16.160 4.377 1.00 12.13 C ATOM 207 CG TRP A 12 2.456 -14.963 5.187 1.00 71.15 C ATOM 208 CD1 TRP A 12 2.065 -13.670 4.985 1.00 34.25 C ATOM 209 CD2 TRP A 12 3.326 -14.949 6.324 1.00 54.02 C ATOM 210 NE1 TRP A 12 2.639 -12.853 5.929 1.00 32.13 N ATOM 211 CE2 TRP A 12 3.416 -13.613 6.762 1.00 21.44 C ATOM 212 CE3 TRP A 12 4.035 -15.934 7.015 1.00 30.44 C ATOM 213 CZ2 TRP A 12 4.188 -13.241 7.860 1.00 62.34 C ATOM 214 CZ3 TRP A 12 4.801 -15.563 8.104 1.00 61.40 C ATOM 215 CH2 TRP A 12 4.872 -14.227 8.518 1.00 4.30 C ATOM 0 H TRP A 12 4.507 -16.261 4.093 1.00 13.34 H new ATOM 0 HA TRP A 12 2.800 -17.608 5.781 1.00 72.03 H new ATOM 0 HB2 TRP A 12 2.176 -15.930 3.318 1.00 12.13 H new ATOM 0 HB3 TRP A 12 0.999 -16.365 4.542 1.00 12.13 H new ATOM 0 HD1 TRP A 12 1.402 -13.339 4.199 1.00 34.25 H new ATOM 0 HE1 TRP A 12 2.508 -11.844 5.998 1.00 32.13 H new ATOM 0 HE3 TRP A 12 3.986 -16.967 6.704 1.00 30.44 H new ATOM 0 HZ2 TRP A 12 4.245 -12.211 8.181 1.00 62.34 H new ATOM 0 HZ3 TRP A 12 5.354 -16.316 8.645 1.00 61.40 H new ATOM 0 HH2 TRP A 12 5.479 -13.970 9.374 1.00 4.30 H new ATOM 226 N TYR A 13 2.794 -18.848 2.756 1.00 23.41 N ATOM 227 CA TYR A 13 2.331 -19.965 1.940 1.00 3.33 C ATOM 228 C TYR A 13 2.182 -21.229 2.781 1.00 24.01 C ATOM 229 O TYR A 13 1.105 -21.820 2.850 1.00 54.04 O ATOM 230 CB TYR A 13 3.303 -20.218 0.786 1.00 13.22 C ATOM 231 CG TYR A 13 2.823 -19.671 -0.540 1.00 24.34 C ATOM 232 CD1 TYR A 13 2.198 -18.433 -0.617 1.00 42.25 C ATOM 233 CD2 TYR A 13 2.995 -20.394 -1.714 1.00 52.50 C ATOM 234 CE1 TYR A 13 1.758 -17.930 -1.826 1.00 51.34 C ATOM 235 CE2 TYR A 13 2.559 -19.898 -2.928 1.00 1.45 C ATOM 236 CZ TYR A 13 1.941 -18.666 -2.979 1.00 1.54 C ATOM 237 OH TYR A 13 1.504 -18.169 -4.185 1.00 44.33 O ATOM 0 H TYR A 13 3.518 -18.278 2.319 1.00 23.41 H new ATOM 0 HA TYR A 13 1.354 -19.704 1.533 1.00 3.33 H new ATOM 0 HB2 TYR A 13 4.266 -19.769 1.028 1.00 13.22 H new ATOM 0 HB3 TYR A 13 3.467 -21.291 0.689 1.00 13.22 H new ATOM 0 HD1 TYR A 13 2.054 -17.854 0.283 1.00 42.25 H new ATOM 0 HD2 TYR A 13 3.477 -21.360 -1.677 1.00 52.50 H new ATOM 0 HE1 TYR A 13 1.273 -16.966 -1.869 1.00 51.34 H new ATOM 0 HE2 TYR A 13 2.701 -20.472 -3.832 1.00 1.45 H new ATOM 0 HH TYR A 13 1.711 -18.810 -4.897 1.00 44.33 H new ATOM 247 N VAL A 14 3.273 -21.638 3.421 1.00 64.33 N ATOM 248 CA VAL A 14 3.266 -22.831 4.259 1.00 31.12 C ATOM 249 C VAL A 14 1.990 -22.911 5.090 1.00 72.14 C ATOM 250 O VAL A 14 1.473 -23.998 5.349 1.00 42.12 O ATOM 251 CB VAL A 14 4.482 -22.861 5.203 1.00 25.33 C ATOM 252 CG1 VAL A 14 5.777 -22.759 4.410 1.00 35.44 C ATOM 253 CG2 VAL A 14 4.387 -21.743 6.230 1.00 3.11 C ATOM 0 H VAL A 14 4.173 -21.160 3.375 1.00 64.33 H new ATOM 0 HA VAL A 14 3.315 -23.689 3.588 1.00 31.12 H new ATOM 0 HB VAL A 14 4.484 -23.813 5.735 1.00 25.33 H new ATOM 0 HG11 VAL A 14 6.625 -22.782 5.094 1.00 35.44 H new ATOM 0 HG12 VAL A 14 5.847 -23.598 3.717 1.00 35.44 H new ATOM 0 HG13 VAL A 14 5.788 -21.824 3.850 1.00 35.44 H new ATOM 0 HG21 VAL A 14 5.255 -21.779 6.889 1.00 3.11 H new ATOM 0 HG22 VAL A 14 4.360 -20.781 5.719 1.00 3.11 H new ATOM 0 HG23 VAL A 14 3.478 -21.867 6.819 1.00 3.11 H new ATOM 263 N TRP A 15 1.487 -21.754 5.503 1.00 13.22 N ATOM 264 CA TRP A 15 0.270 -21.693 6.305 1.00 55.44 C ATOM 265 C TRP A 15 -0.965 -21.609 5.414 1.00 51.21 C ATOM 266 O TRP A 15 -1.884 -22.420 5.532 1.00 34.11 O ATOM 267 CB TRP A 15 0.316 -20.490 7.248 1.00 14.31 C ATOM 268 CG TRP A 15 -1.000 -20.200 7.906 1.00 64.00 C ATOM 269 CD1 TRP A 15 -1.794 -21.087 8.574 1.00 15.25 C ATOM 270 CD2 TRP A 15 -1.673 -18.938 7.956 1.00 11.42 C ATOM 271 NE1 TRP A 15 -2.922 -20.452 9.037 1.00 4.43 N ATOM 272 CE2 TRP A 15 -2.871 -19.132 8.672 1.00 64.41 C ATOM 273 CE3 TRP A 15 -1.380 -17.661 7.468 1.00 32.32 C ATOM 274 CZ2 TRP A 15 -3.773 -18.099 8.909 1.00 44.54 C ATOM 275 CZ3 TRP A 15 -2.277 -16.636 7.704 1.00 64.32 C ATOM 276 CH2 TRP A 15 -3.461 -16.859 8.419 1.00 24.33 C ATOM 0 H TRP A 15 1.902 -20.846 5.296 1.00 13.22 H new ATOM 0 HA TRP A 15 0.208 -22.607 6.896 1.00 55.44 H new ATOM 0 HB2 TRP A 15 1.067 -20.669 8.017 1.00 14.31 H new ATOM 0 HB3 TRP A 15 0.636 -19.611 6.689 1.00 14.31 H new ATOM 0 HD1 TRP A 15 -1.569 -22.134 8.718 1.00 15.25 H new ATOM 0 HE1 TRP A 15 -3.675 -20.892 9.566 1.00 4.43 H new ATOM 0 HE3 TRP A 15 -0.469 -17.479 6.917 1.00 32.32 H new ATOM 0 HZ2 TRP A 15 -4.686 -18.269 9.460 1.00 44.54 H new ATOM 0 HZ3 TRP A 15 -2.061 -15.646 7.331 1.00 64.32 H new ATOM 0 HH2 TRP A 15 -4.141 -16.037 8.587 1.00 24.33 H new ATOM 287 N LEU A 16 -0.980 -20.624 4.523 1.00 54.14 N ATOM 288 CA LEU A 16 -2.103 -20.435 3.611 1.00 53.42 C ATOM 289 C LEU A 16 -1.622 -20.335 2.167 1.00 5.20 C ATOM 290 O LEU A 16 -0.854 -19.439 1.818 1.00 11.34 O ATOM 291 CB LEU A 16 -2.885 -19.175 3.988 1.00 71.02 C ATOM 292 CG LEU A 16 -3.791 -18.597 2.900 1.00 14.03 C ATOM 293 CD1 LEU A 16 -5.135 -18.191 3.485 1.00 0.45 C ATOM 294 CD2 LEU A 16 -3.122 -17.410 2.223 1.00 24.20 C ATOM 0 H LEU A 16 -0.228 -19.944 4.412 1.00 54.14 H new ATOM 0 HA LEU A 16 -2.758 -21.302 3.697 1.00 53.42 H new ATOM 0 HB2 LEU A 16 -3.497 -19.399 4.861 1.00 71.02 H new ATOM 0 HB3 LEU A 16 -2.173 -18.406 4.287 1.00 71.02 H new ATOM 0 HG LEU A 16 -3.962 -19.369 2.149 1.00 14.03 H new ATOM 0 HD11 LEU A 16 -5.766 -17.782 2.696 1.00 0.45 H new ATOM 0 HD12 LEU A 16 -5.620 -19.064 3.922 1.00 0.45 H new ATOM 0 HD13 LEU A 16 -4.983 -17.436 4.256 1.00 0.45 H new ATOM 0 HD21 LEU A 16 -3.781 -17.012 1.452 1.00 24.20 H new ATOM 0 HD22 LEU A 16 -2.920 -16.636 2.963 1.00 24.20 H new ATOM 0 HD23 LEU A 16 -2.185 -17.731 1.769 1.00 24.20 H new ATOM 306 N GLY A 17 -2.080 -21.261 1.330 1.00 24.01 N ATOM 307 CA GLY A 17 -1.686 -21.258 -0.067 1.00 34.22 C ATOM 308 C GLY A 17 -0.602 -22.274 -0.366 1.00 31.30 C ATOM 309 O GLY A 17 -0.246 -22.490 -1.525 1.00 3.24 O ATOM 0 H GLY A 17 -2.717 -22.013 1.594 1.00 24.01 H new ATOM 0 HA2 GLY A 17 -2.557 -21.468 -0.687 1.00 34.22 H new ATOM 0 HA3 GLY A 17 -1.333 -20.264 -0.339 1.00 34.22 H new ATOM 313 N PHE A 18 -0.074 -22.900 0.681 1.00 14.21 N ATOM 314 CA PHE A 18 0.978 -23.897 0.525 1.00 21.02 C ATOM 315 C PHE A 18 0.603 -24.922 -0.541 1.00 53.11 C ATOM 316 O PHE A 18 1.095 -26.050 -0.532 1.00 53.40 O ATOM 317 CB PHE A 18 1.242 -24.603 1.857 1.00 62.03 C ATOM 318 CG PHE A 18 0.001 -25.150 2.502 1.00 50.02 C ATOM 319 CD1 PHE A 18 -0.756 -24.364 3.356 1.00 62.12 C ATOM 320 CD2 PHE A 18 -0.409 -26.450 2.255 1.00 63.35 C ATOM 321 CE1 PHE A 18 -1.899 -24.864 3.951 1.00 62.22 C ATOM 322 CE2 PHE A 18 -1.551 -26.956 2.846 1.00 1.32 C ATOM 323 CZ PHE A 18 -2.296 -26.162 3.696 1.00 32.13 C ATOM 0 H PHE A 18 -0.358 -22.734 1.647 1.00 14.21 H new ATOM 0 HA PHE A 18 1.886 -23.384 0.207 1.00 21.02 H new ATOM 0 HB2 PHE A 18 1.946 -25.419 1.693 1.00 62.03 H new ATOM 0 HB3 PHE A 18 1.719 -23.902 2.542 1.00 62.03 H new ATOM 0 HD1 PHE A 18 -0.449 -23.349 3.559 1.00 62.12 H new ATOM 0 HD2 PHE A 18 0.171 -27.076 1.593 1.00 63.35 H new ATOM 0 HE1 PHE A 18 -2.481 -24.241 4.614 1.00 62.22 H new ATOM 0 HE2 PHE A 18 -1.861 -27.971 2.644 1.00 1.32 H new ATOM 0 HZ PHE A 18 -3.188 -26.556 4.161 1.00 32.13 H new TER 333 PHE A 18