USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 316 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 15 THR OG1 : rot 180:sc=0.000493 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 15 THR OG1 : rot 30:sc= 0.319 USER MOD Single : C 17 MET CE :methyl 158:sc= -0.0827 (180deg=-0.793) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 16.084 -5.504 5.860 1.00 0.00 N ATOM 11 CA LEU A 2 14.891 -5.524 5.019 1.00 0.00 C ATOM 12 C LEU A 2 14.157 -4.182 5.102 1.00 0.00 C ATOM 13 O LEU A 2 13.704 -3.643 4.083 1.00 0.00 O ATOM 14 CB LEU A 2 13.949 -6.651 5.460 1.00 0.00 C ATOM 15 CG LEU A 2 12.666 -6.637 4.590 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.975 -7.197 3.194 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.595 -7.502 5.256 1.00 0.00 C ATOM 0 HA LEU A 2 15.201 -5.698 3.989 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.451 -7.614 5.367 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.688 -6.528 6.511 1.00 0.00 H new ATOM 0 HG LEU A 2 12.308 -5.612 4.494 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.069 -7.184 2.588 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.739 -6.584 2.717 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.336 -8.221 3.285 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.691 -7.495 4.647 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.960 -8.525 5.351 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.369 -7.104 6.245 1.00 0.00 H new ATOM 29 N PHE A 3 14.040 -3.648 6.304 1.00 0.00 N ATOM 30 CA PHE A 3 13.360 -2.376 6.490 1.00 0.00 C ATOM 31 C PHE A 3 14.139 -1.256 5.813 1.00 0.00 C ATOM 32 O PHE A 3 13.549 -0.373 5.186 1.00 0.00 O ATOM 33 CB PHE A 3 13.205 -2.074 7.981 1.00 0.00 C ATOM 34 CG PHE A 3 12.435 -3.194 8.643 1.00 0.00 C ATOM 35 CD1 PHE A 3 13.117 -4.304 9.157 1.00 0.00 C ATOM 36 CD2 PHE A 3 11.039 -3.122 8.743 1.00 0.00 C ATOM 37 CE1 PHE A 3 12.404 -5.341 9.771 1.00 0.00 C ATOM 38 CE2 PHE A 3 10.327 -4.160 9.358 1.00 0.00 C ATOM 39 CZ PHE A 3 11.010 -5.270 9.871 1.00 0.00 C ATOM 0 H PHE A 3 14.403 -4.069 7.159 1.00 0.00 H new ATOM 0 HA PHE A 3 12.371 -2.442 6.036 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.185 -1.968 8.446 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.682 -1.127 8.119 1.00 0.00 H new ATOM 0 HD1 PHE A 3 14.193 -4.360 9.080 1.00 0.00 H new ATOM 0 HD2 PHE A 3 10.512 -2.267 8.346 1.00 0.00 H new ATOM 0 HE1 PHE A 3 12.930 -6.196 10.168 1.00 0.00 H new ATOM 0 HE2 PHE A 3 9.251 -4.104 9.437 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.461 -6.071 10.344 1.00 0.00 H new ATOM 49 N GLY A 4 15.459 -1.291 5.936 1.00 0.00 N ATOM 50 CA GLY A 4 16.294 -0.269 5.325 1.00 0.00 C ATOM 51 C GLY A 4 16.065 -0.206 3.819 1.00 0.00 C ATOM 52 O GLY A 4 16.031 0.875 3.234 1.00 0.00 O ATOM 0 H GLY A 4 15.970 -2.010 6.449 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.073 0.701 5.771 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.343 -0.482 5.528 1.00 0.00 H new ATOM 56 N ALA A 5 15.906 -1.371 3.197 1.00 0.00 N ATOM 57 CA ALA A 5 15.680 -1.433 1.754 1.00 0.00 C ATOM 58 C ALA A 5 14.358 -0.763 1.389 1.00 0.00 C ATOM 59 O ALA A 5 14.278 -0.016 0.413 1.00 0.00 O ATOM 60 CB ALA A 5 15.659 -2.913 1.289 1.00 0.00 C ATOM 0 H ALA A 5 15.929 -2.278 3.663 1.00 0.00 H new ATOM 0 HA ALA A 5 16.491 -0.904 1.253 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.490 -2.954 0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.614 -3.382 1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.858 -3.444 1.802 1.00 0.00 H new ATOM 66 N ILE A 6 13.328 -1.037 2.175 1.00 0.00 N ATOM 67 CA ILE A 6 12.016 -0.455 1.920 1.00 0.00 C ATOM 68 C ILE A 6 12.049 1.057 2.136 1.00 0.00 C ATOM 69 O ILE A 6 11.518 1.824 1.331 1.00 0.00 O ATOM 70 CB ILE A 6 10.972 -1.088 2.846 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.787 -2.567 2.473 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.628 -0.350 2.692 1.00 0.00 C ATOM 73 CD1 ILE A 6 9.972 -3.270 3.561 1.00 0.00 C ATOM 0 H ILE A 6 13.372 -1.652 2.987 1.00 0.00 H new ATOM 0 HA ILE A 6 11.745 -0.655 0.883 1.00 0.00 H new ATOM 0 HB ILE A 6 11.311 -1.011 3.879 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.279 -2.650 1.512 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.758 -3.049 2.362 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.887 -0.802 3.351 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.757 0.700 2.956 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.288 -0.425 1.659 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.841 -4.319 3.296 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.498 -3.199 4.513 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.996 -2.793 3.650 1.00 0.00 H new ATOM 85 N ALA A 7 12.672 1.477 3.226 1.00 0.00 N ATOM 86 CA ALA A 7 12.767 2.897 3.540 1.00 0.00 C ATOM 87 C ALA A 7 13.641 3.613 2.521 1.00 0.00 C ATOM 88 O ALA A 7 13.293 4.686 2.035 1.00 0.00 O ATOM 89 CB ALA A 7 13.356 3.082 4.938 1.00 0.00 C ATOM 0 H ALA A 7 13.117 0.860 3.905 1.00 0.00 H new ATOM 0 HA ALA A 7 11.765 3.325 3.507 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.424 4.146 5.166 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.714 2.594 5.671 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.351 2.638 4.975 1.00 0.00 H new ATOM 95 N ALA A 8 14.778 3.012 2.200 1.00 0.00 N ATOM 96 CA ALA A 8 15.693 3.601 1.236 1.00 0.00 C ATOM 97 C ALA A 8 15.083 3.574 -0.162 1.00 0.00 C ATOM 98 O ALA A 8 15.444 4.376 -1.023 1.00 0.00 O ATOM 99 CB ALA A 8 17.016 2.834 1.238 1.00 0.00 C ATOM 0 H ALA A 8 15.087 2.122 2.591 1.00 0.00 H new ATOM 0 HA ALA A 8 15.877 4.638 1.519 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.697 3.281 0.513 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.462 2.880 2.231 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.834 1.793 0.971 1.00 0.00 H new ATOM 105 N PHE A 9 14.154 2.646 -0.381 1.00 0.00 N ATOM 106 CA PHE A 9 13.501 2.529 -1.672 1.00 0.00 C ATOM 107 C PHE A 9 12.593 3.734 -1.923 1.00 0.00 C ATOM 108 O PHE A 9 12.524 4.245 -3.022 1.00 0.00 O ATOM 109 CB PHE A 9 12.681 1.232 -1.732 1.00 0.00 C ATOM 110 CG PHE A 9 11.808 1.237 -2.977 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.399 1.228 -4.246 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.413 1.252 -2.855 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.595 1.234 -5.390 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.612 1.258 -4.000 1.00 0.00 C ATOM 115 CZ PHE A 9 10.202 1.249 -5.268 1.00 0.00 C ATOM 0 H PHE A 9 13.842 1.971 0.317 1.00 0.00 H new ATOM 0 HA PHE A 9 14.267 2.502 -2.447 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.347 0.369 -1.746 1.00 0.00 H new ATOM 0 HB3 PHE A 9 12.060 1.141 -0.841 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.475 1.216 -4.341 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.956 1.259 -1.876 1.00 0.00 H new ATOM 0 HE1 PHE A 9 12.050 1.227 -6.369 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.536 1.270 -3.906 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.582 1.254 -6.152 1.00 0.00 H new ATOM 125 N ILE A 10 11.903 4.162 -0.894 1.00 0.00 N ATOM 126 CA ILE A 10 11.001 5.304 -1.010 1.00 0.00 C ATOM 127 C ILE A 10 11.779 6.615 -1.054 1.00 0.00 C ATOM 128 O ILE A 10 11.318 7.597 -1.639 1.00 0.00 O ATOM 129 CB ILE A 10 10.039 5.327 0.176 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.283 3.995 0.238 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.036 6.477 -0.006 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.493 3.910 1.546 1.00 0.00 C ATOM 0 H ILE A 10 11.942 3.744 0.036 1.00 0.00 H new ATOM 0 HA ILE A 10 10.441 5.200 -1.940 1.00 0.00 H new ATOM 0 HB ILE A 10 10.597 5.474 1.101 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.607 3.910 -0.613 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.985 3.164 0.171 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.348 6.496 0.839 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.574 7.424 -0.058 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.474 6.328 -0.928 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.957 2.962 1.586 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.179 3.975 2.390 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.779 4.733 1.594 1.00 0.00 H new ATOM 144 N GLU A 11 12.946 6.642 -0.410 1.00 0.00 N ATOM 145 CA GLU A 11 13.766 7.859 -0.360 1.00 0.00 C ATOM 146 C GLU A 11 14.787 7.912 -1.497 1.00 0.00 C ATOM 147 O GLU A 11 14.821 8.871 -2.265 1.00 0.00 O ATOM 148 CB GLU A 11 14.520 7.898 0.980 1.00 0.00 C ATOM 149 CG GLU A 11 13.592 8.409 2.082 1.00 0.00 C ATOM 150 CD GLU A 11 12.368 7.511 2.192 1.00 0.00 C ATOM 151 OE1 GLU A 11 11.436 7.719 1.436 1.00 0.00 O ATOM 152 OE2 GLU A 11 12.380 6.628 3.034 1.00 0.00 O ATOM 0 H GLU A 11 13.345 5.843 0.082 1.00 0.00 H new ATOM 0 HA GLU A 11 13.099 8.715 -0.464 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.884 6.902 1.232 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.393 8.546 0.898 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.123 8.432 3.034 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.284 9.432 1.864 1.00 0.00 H new ATOM 159 N GLY A 12 15.623 6.879 -1.589 1.00 0.00 N ATOM 160 CA GLY A 12 16.655 6.832 -2.636 1.00 0.00 C ATOM 161 C GLY A 12 16.242 5.928 -3.774 1.00 0.00 C ATOM 162 O GLY A 12 17.079 5.354 -4.458 1.00 0.00 O ATOM 0 H GLY A 12 15.612 6.073 -0.964 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.837 7.837 -3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.593 6.477 -2.209 1.00 0.00 H new ATOM 166 N GLY A 13 14.941 5.819 -3.982 1.00 0.00 N ATOM 167 CA GLY A 13 14.410 4.986 -5.063 1.00 0.00 C ATOM 168 C GLY A 13 15.158 3.660 -5.158 1.00 0.00 C ATOM 169 O GLY A 13 15.603 3.113 -4.151 1.00 0.00 O ATOM 0 H GLY A 13 14.231 6.292 -3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.350 4.797 -4.892 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.490 5.520 -6.010 1.00 0.00 H new ATOM 173 N TRP A 14 15.287 3.150 -6.373 1.00 0.00 N ATOM 174 CA TRP A 14 15.978 1.881 -6.590 1.00 0.00 C ATOM 175 C TRP A 14 17.380 1.911 -5.987 1.00 0.00 C ATOM 176 O TRP A 14 17.747 1.035 -5.207 1.00 0.00 O ATOM 177 CB TRP A 14 16.074 1.592 -8.082 1.00 0.00 C ATOM 178 CG TRP A 14 16.713 0.259 -8.287 1.00 0.00 C ATOM 179 CD1 TRP A 14 18.041 0.018 -8.225 1.00 0.00 C ATOM 180 CD2 TRP A 14 16.078 -1.015 -8.584 1.00 0.00 C ATOM 181 NE1 TRP A 14 18.261 -1.327 -8.468 1.00 0.00 N ATOM 182 CE2 TRP A 14 17.078 -2.005 -8.695 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.736 -1.403 -8.769 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.769 -3.330 -8.976 1.00 0.00 C ATOM 185 CZ3 TRP A 14 14.419 -2.746 -9.054 1.00 0.00 C ATOM 186 CH2 TRP A 14 15.440 -3.706 -9.156 1.00 0.00 C ATOM 0 H TRP A 14 14.927 3.589 -7.220 1.00 0.00 H new ATOM 0 HA TRP A 14 15.405 1.094 -6.099 1.00 0.00 H new ATOM 0 HB2 TRP A 14 15.081 1.605 -8.531 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.658 2.368 -8.577 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.805 0.753 -8.020 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.183 -1.764 -8.478 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.948 -0.669 -8.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.556 -4.065 -9.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.389 -3.038 -9.194 1.00 0.00 H new ATOM 0 HH2 TRP A 14 15.194 -4.735 -9.374 1.00 0.00 H new ATOM 197 N THR A 15 18.156 2.926 -6.347 1.00 0.00 N ATOM 198 CA THR A 15 19.515 3.062 -5.828 1.00 0.00 C ATOM 199 C THR A 15 19.525 2.969 -4.304 1.00 0.00 C ATOM 200 O THR A 15 20.427 2.370 -3.715 1.00 0.00 O ATOM 201 CB THR A 15 20.104 4.414 -6.269 1.00 0.00 C ATOM 202 OG1 THR A 15 19.967 4.552 -7.681 1.00 0.00 O ATOM 203 CG2 THR A 15 21.587 4.482 -5.888 1.00 0.00 C ATOM 0 H THR A 15 17.872 3.663 -6.992 1.00 0.00 H new ATOM 0 HA THR A 15 20.122 2.250 -6.228 1.00 0.00 H new ATOM 0 HB THR A 15 19.568 5.222 -5.770 1.00 0.00 H new ATOM 0 HG1 THR A 15 20.340 5.413 -7.963 1.00 0.00 H new ATOM 0 HG21 THR A 15 22.000 5.441 -6.202 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.690 4.379 -4.808 1.00 0.00 H new ATOM 0 HG23 THR A 15 22.127 3.675 -6.383 1.00 0.00 H new ATOM 211 N GLY A 16 18.528 3.552 -3.679 1.00 0.00 N ATOM 212 CA GLY A 16 18.429 3.526 -2.226 1.00 0.00 C ATOM 213 C GLY A 16 18.170 2.112 -1.716 1.00 0.00 C ATOM 214 O GLY A 16 18.711 1.704 -0.689 1.00 0.00 O ATOM 0 H GLY A 16 17.772 4.051 -4.147 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.351 3.910 -1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.624 4.186 -1.902 1.00 0.00 H new ATOM 218 N MET A 17 17.348 1.371 -2.441 1.00 0.00 N ATOM 219 CA MET A 17 17.026 -0.003 -2.049 1.00 0.00 C ATOM 220 C MET A 17 18.294 -0.828 -1.896 1.00 0.00 C ATOM 221 O MET A 17 18.469 -1.533 -0.898 1.00 0.00 O ATOM 222 CB MET A 17 16.122 -0.648 -3.096 1.00 0.00 C ATOM 223 CG MET A 17 15.629 -2.002 -2.585 1.00 0.00 C ATOM 224 SD MET A 17 14.442 -2.696 -3.766 1.00 0.00 S ATOM 225 CE MET A 17 15.637 -3.562 -4.815 1.00 0.00 C ATOM 0 H MET A 17 16.892 1.688 -3.297 1.00 0.00 H new ATOM 0 HA MET A 17 16.508 0.027 -1.091 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.274 0.002 -3.309 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.667 -0.777 -4.031 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.471 -2.683 -2.456 1.00 0.00 H new ATOM 0 HG3 MET A 17 15.161 -1.886 -1.608 1.00 0.00 H new ATOM 0 HE1 MET A 17 15.111 -4.069 -5.624 1.00 0.00 H new ATOM 0 HE2 MET A 17 16.341 -2.843 -5.235 1.00 0.00 H new ATOM 0 HE3 MET A 17 16.180 -4.296 -4.219 1.00 0.00 H new ATOM 235 N ILE A 18 19.178 -0.739 -2.881 1.00 0.00 N ATOM 236 CA ILE A 18 20.426 -1.488 -2.838 1.00 0.00 C ATOM 237 C ILE A 18 21.263 -1.061 -1.638 1.00 0.00 C ATOM 238 O ILE A 18 21.795 -1.902 -0.913 1.00 0.00 O ATOM 239 CB ILE A 18 21.223 -1.258 -4.131 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.453 -1.866 -5.315 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.608 -1.932 -4.012 1.00 0.00 C ATOM 242 CD1 ILE A 18 21.113 -1.436 -6.628 1.00 0.00 C ATOM 0 H ILE A 18 19.056 -0.161 -3.712 1.00 0.00 H new ATOM 0 HA ILE A 18 20.189 -2.548 -2.744 1.00 0.00 H new ATOM 0 HB ILE A 18 21.357 -0.188 -4.293 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.446 -2.953 -5.238 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.414 -1.538 -5.294 1.00 0.00 H new ATOM 0 HG21 ILE A 18 23.172 -1.768 -4.930 1.00 0.00 H new ATOM 0 HG22 ILE A 18 23.151 -1.502 -3.170 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.479 -3.002 -3.852 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.567 -1.867 -7.468 1.00 0.00 H new ATOM 0 HD12 ILE A 18 21.097 -0.349 -6.704 1.00 0.00 H new ATOM 0 HD13 ILE A 18 22.145 -1.786 -6.648 1.00 0.00 H new ATOM 254 N ASP A 19 21.384 0.246 -1.435 1.00 0.00 N ATOM 255 CA ASP A 19 22.169 0.763 -0.321 1.00 0.00 C ATOM 256 C ASP A 19 21.571 0.328 1.012 1.00 0.00 C ATOM 257 O ASP A 19 22.290 -0.104 1.916 1.00 0.00 O ATOM 258 CB ASP A 19 22.213 2.292 -0.385 1.00 0.00 C ATOM 259 CG ASP A 19 23.162 2.833 0.680 1.00 0.00 C ATOM 260 OD1 ASP A 19 24.186 2.211 0.904 1.00 0.00 O ATOM 261 OD2 ASP A 19 22.849 3.864 1.254 1.00 0.00 O ATOM 0 H ASP A 19 20.953 0.961 -2.021 1.00 0.00 H new ATOM 0 HA ASP A 19 23.179 0.361 -0.398 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.542 2.613 -1.373 1.00 0.00 H new ATOM 0 HB3 ASP A 19 21.213 2.699 -0.233 1.00 0.00 H new ATOM 266 N GLY A 20 20.252 0.444 1.132 1.00 0.00 N ATOM 267 CA GLY A 20 19.573 0.061 2.361 1.00 0.00 C ATOM 268 C GLY A 20 19.758 -1.421 2.650 1.00 0.00 C ATOM 269 O GLY A 20 19.937 -1.822 3.799 1.00 0.00 O ATOM 0 H GLY A 20 19.638 0.797 0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.962 0.648 3.193 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.510 0.289 2.279 1.00 0.00 H new ATOM 273 N TRP A 21 19.709 -2.234 1.599 1.00 0.00 N ATOM 274 CA TRP A 21 19.867 -3.677 1.755 1.00 0.00 C ATOM 275 C TRP A 21 21.259 -4.008 2.278 1.00 0.00 C ATOM 276 O TRP A 21 21.414 -4.836 3.174 1.00 0.00 O ATOM 277 CB TRP A 21 19.640 -4.376 0.411 1.00 0.00 C ATOM 278 CG TRP A 21 19.796 -5.854 0.584 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.832 -6.587 0.113 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.910 -6.787 1.262 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.636 -7.911 0.465 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.463 -8.084 1.174 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.685 -6.633 1.942 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.833 -9.187 1.735 1.00 0.00 C ATOM 285 CZ3 TRP A 21 17.044 -7.752 2.512 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.622 -9.027 2.405 1.00 0.00 C ATOM 0 H TRP A 21 19.563 -1.923 0.639 1.00 0.00 H new ATOM 0 HA TRP A 21 19.129 -4.031 2.475 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.644 -4.147 0.034 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.353 -4.008 -0.327 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.673 -6.202 -0.445 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.279 -8.667 0.230 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.236 -5.654 2.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 19.281 -10.166 1.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 16.106 -7.628 3.032 1.00 0.00 H new ATOM 0 HH2 TRP A 21 17.128 -9.883 2.842 1.00 0.00 H new ATOM 365 N PHE B 3 34.065 -3.472 6.557 1.00 0.00 N ATOM 366 CA PHE B 3 33.396 -2.186 6.705 1.00 0.00 C ATOM 367 C PHE B 3 34.128 -1.110 5.911 1.00 0.00 C ATOM 368 O PHE B 3 33.508 -0.304 5.216 1.00 0.00 O ATOM 369 CB PHE B 3 33.356 -1.788 8.181 1.00 0.00 C ATOM 370 CG PHE B 3 32.563 -2.814 8.960 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.164 -2.807 8.902 1.00 0.00 C ATOM 372 CD2 PHE B 3 33.228 -3.773 9.738 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.430 -3.757 9.622 1.00 0.00 C ATOM 374 CE2 PHE B 3 32.493 -4.721 10.457 1.00 0.00 C ATOM 375 CZ PHE B 3 31.094 -4.714 10.400 1.00 0.00 C ATOM 0 HA PHE B 3 32.379 -2.279 6.323 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.369 -1.719 8.577 1.00 0.00 H new ATOM 0 HB3 PHE B 3 32.903 -0.803 8.291 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.652 -2.069 8.302 1.00 0.00 H new ATOM 0 HD2 PHE B 3 34.307 -3.779 9.782 1.00 0.00 H new ATOM 0 HE1 PHE B 3 29.351 -3.752 9.578 1.00 0.00 H new ATOM 0 HE2 PHE B 3 33.005 -5.459 11.057 1.00 0.00 H new ATOM 0 HZ PHE B 3 30.527 -5.446 10.956 1.00 0.00 H new ATOM 385 N GLY B 4 35.453 -1.103 6.023 1.00 0.00 N ATOM 386 CA GLY B 4 36.270 -0.122 5.317 1.00 0.00 C ATOM 387 C GLY B 4 36.012 -0.181 3.818 1.00 0.00 C ATOM 388 O GLY B 4 35.788 0.843 3.177 1.00 0.00 O ATOM 0 H GLY B 4 35.982 -1.763 6.593 1.00 0.00 H new ATOM 0 HA2 GLY B 4 36.048 0.878 5.690 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.325 -0.310 5.517 1.00 0.00 H new ATOM 392 N ALA B 5 36.042 -1.389 3.265 1.00 0.00 N ATOM 393 CA ALA B 5 35.806 -1.575 1.838 1.00 0.00 C ATOM 394 C ALA B 5 34.504 -0.907 1.418 1.00 0.00 C ATOM 395 O ALA B 5 34.475 -0.126 0.467 1.00 0.00 O ATOM 396 CB ALA B 5 35.745 -3.072 1.509 1.00 0.00 C ATOM 0 H ALA B 5 36.226 -2.250 3.780 1.00 0.00 H new ATOM 0 HA ALA B 5 36.629 -1.115 1.290 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.568 -3.203 0.441 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.690 -3.543 1.781 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.934 -3.535 2.070 1.00 0.00 H new ATOM 402 N ILE B 6 33.431 -1.219 2.126 1.00 0.00 N ATOM 403 CA ILE B 6 32.129 -0.643 1.810 1.00 0.00 C ATOM 404 C ILE B 6 32.145 0.871 2.018 1.00 0.00 C ATOM 405 O ILE B 6 31.698 1.636 1.154 1.00 0.00 O ATOM 406 CB ILE B 6 31.053 -1.266 2.700 1.00 0.00 C ATOM 407 CG1 ILE B 6 31.093 -2.793 2.557 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.672 -0.751 2.275 1.00 0.00 C ATOM 409 CD1 ILE B 6 30.111 -3.429 3.547 1.00 0.00 C ATOM 0 H ILE B 6 33.432 -1.862 2.918 1.00 0.00 H new ATOM 0 HA ILE B 6 31.906 -0.854 0.764 1.00 0.00 H new ATOM 0 HB ILE B 6 31.239 -0.991 3.738 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.834 -3.080 1.538 1.00 0.00 H new ATOM 0 HG13 ILE B 6 32.102 -3.159 2.744 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.906 -1.196 2.910 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.641 0.334 2.376 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.486 -1.024 1.236 1.00 0.00 H new ATOM 0 HD11 ILE B 6 30.141 -4.514 3.443 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.390 -3.154 4.564 1.00 0.00 H new ATOM 0 HD13 ILE B 6 29.102 -3.073 3.339 1.00 0.00 H new ATOM 421 N ALA B 7 32.657 1.295 3.168 1.00 0.00 N ATOM 422 CA ALA B 7 32.722 2.720 3.484 1.00 0.00 C ATOM 423 C ALA B 7 33.541 3.459 2.440 1.00 0.00 C ATOM 424 O ALA B 7 33.148 4.525 1.972 1.00 0.00 O ATOM 425 CB ALA B 7 33.347 2.921 4.867 1.00 0.00 C ATOM 0 H ALA B 7 33.030 0.681 3.892 1.00 0.00 H new ATOM 0 HA ALA B 7 31.709 3.121 3.484 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.392 3.986 5.095 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.740 2.415 5.618 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.355 2.506 4.875 1.00 0.00 H new ATOM 431 N ALA B 8 34.676 2.882 2.075 1.00 0.00 N ATOM 432 CA ALA B 8 35.547 3.489 1.078 1.00 0.00 C ATOM 433 C ALA B 8 34.839 3.585 -0.270 1.00 0.00 C ATOM 434 O ALA B 8 35.035 4.539 -1.015 1.00 0.00 O ATOM 435 CB ALA B 8 36.822 2.655 0.923 1.00 0.00 C ATOM 0 H ALA B 8 35.015 1.997 2.452 1.00 0.00 H new ATOM 0 HA ALA B 8 35.804 4.494 1.414 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.469 3.115 0.176 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.346 2.610 1.878 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.560 1.646 0.605 1.00 0.00 H new ATOM 441 N PHE B 9 34.022 2.593 -0.574 1.00 0.00 N ATOM 442 CA PHE B 9 33.299 2.583 -1.834 1.00 0.00 C ATOM 443 C PHE B 9 32.513 3.878 -2.003 1.00 0.00 C ATOM 444 O PHE B 9 32.510 4.478 -3.078 1.00 0.00 O ATOM 445 CB PHE B 9 32.340 1.387 -1.879 1.00 0.00 C ATOM 446 CG PHE B 9 31.829 1.196 -3.292 1.00 0.00 C ATOM 447 CD1 PHE B 9 32.696 0.744 -4.290 1.00 0.00 C ATOM 448 CD2 PHE B 9 30.487 1.470 -3.600 1.00 0.00 C ATOM 449 CE1 PHE B 9 32.228 0.565 -5.597 1.00 0.00 C ATOM 450 CE2 PHE B 9 30.020 1.291 -4.906 1.00 0.00 C ATOM 451 CZ PHE B 9 30.890 0.838 -5.904 1.00 0.00 C ATOM 0 H PHE B 9 33.843 1.790 0.028 1.00 0.00 H new ATOM 0 HA PHE B 9 34.019 2.497 -2.648 1.00 0.00 H new ATOM 0 HB2 PHE B 9 32.851 0.485 -1.542 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.504 1.553 -1.199 1.00 0.00 H new ATOM 0 HD1 PHE B 9 33.728 0.533 -4.053 1.00 0.00 H new ATOM 0 HD2 PHE B 9 29.816 1.819 -2.829 1.00 0.00 H new ATOM 0 HE1 PHE B 9 32.899 0.216 -6.368 1.00 0.00 H new ATOM 0 HE2 PHE B 9 28.988 1.502 -5.144 1.00 0.00 H new ATOM 0 HZ PHE B 9 30.529 0.699 -6.912 1.00 0.00 H new ATOM 461 N ILE B 10 31.849 4.305 -0.935 1.00 0.00 N ATOM 462 CA ILE B 10 31.057 5.540 -0.976 1.00 0.00 C ATOM 463 C ILE B 10 31.914 6.745 -0.593 1.00 0.00 C ATOM 464 O ILE B 10 32.038 7.700 -1.360 1.00 0.00 O ATOM 465 CB ILE B 10 29.873 5.433 -0.015 1.00 0.00 C ATOM 466 CG1 ILE B 10 29.126 4.117 -0.269 1.00 0.00 C ATOM 467 CG2 ILE B 10 28.919 6.612 -0.248 1.00 0.00 C ATOM 468 CD1 ILE B 10 28.075 3.905 0.821 1.00 0.00 C ATOM 0 H ILE B 10 31.839 3.824 -0.036 1.00 0.00 H new ATOM 0 HA ILE B 10 30.691 5.677 -1.994 1.00 0.00 H new ATOM 0 HB ILE B 10 30.236 5.454 1.013 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.649 4.141 -1.249 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.829 3.284 -0.277 1.00 0.00 H new ATOM 0 HG21 ILE B 10 28.074 6.537 0.437 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.448 7.548 -0.071 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.556 6.589 -1.276 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.545 2.970 0.639 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.564 3.862 1.794 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.365 4.732 0.808 1.00 0.00 H new ATOM 701 N PHE C 3 -1.222 -3.719 6.137 1.00 0.00 N ATOM 702 CA PHE C 3 -1.755 -2.441 6.571 1.00 0.00 C ATOM 703 C PHE C 3 -0.921 -1.297 6.013 1.00 0.00 C ATOM 704 O PHE C 3 -1.456 -0.249 5.651 1.00 0.00 O ATOM 705 CB PHE C 3 -1.774 -2.367 8.096 1.00 0.00 C ATOM 706 CG PHE C 3 -2.625 -3.493 8.644 1.00 0.00 C ATOM 707 CD1 PHE C 3 -4.012 -3.474 8.465 1.00 0.00 C ATOM 708 CD2 PHE C 3 -2.022 -4.559 9.331 1.00 0.00 C ATOM 709 CE1 PHE C 3 -4.799 -4.516 8.970 1.00 0.00 C ATOM 710 CE2 PHE C 3 -2.808 -5.600 9.835 1.00 0.00 C ATOM 711 CZ PHE C 3 -4.196 -5.579 9.656 1.00 0.00 C ATOM 0 HA PHE C 3 -2.774 -2.350 6.195 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -0.759 -2.440 8.487 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -2.172 -1.405 8.419 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.476 -2.655 7.937 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -0.951 -4.575 9.470 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -5.870 -4.501 8.831 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -2.344 -6.420 10.362 1.00 0.00 H new ATOM 0 HZ PHE C 3 -4.803 -6.382 10.047 1.00 0.00 H new ATOM 721 N GLY C 4 0.394 -1.498 5.941 1.00 0.00 N ATOM 722 CA GLY C 4 1.280 -0.470 5.421 1.00 0.00 C ATOM 723 C GLY C 4 1.078 -0.283 3.923 1.00 0.00 C ATOM 724 O GLY C 4 1.071 0.843 3.425 1.00 0.00 O ATOM 0 H GLY C 4 0.861 -2.356 6.234 1.00 0.00 H new ATOM 0 HA2 GLY C 4 1.093 0.472 5.937 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.316 -0.743 5.621 1.00 0.00 H new ATOM 728 N ALA C 5 0.925 -1.391 3.208 1.00 0.00 N ATOM 729 CA ALA C 5 0.733 -1.336 1.764 1.00 0.00 C ATOM 730 C ALA C 5 -0.569 -0.632 1.419 1.00 0.00 C ATOM 731 O ALA C 5 -0.597 0.248 0.562 1.00 0.00 O ATOM 732 CB ALA C 5 0.720 -2.758 1.182 1.00 0.00 C ATOM 0 H ALA C 5 0.930 -2.332 3.601 1.00 0.00 H new ATOM 0 HA ALA C 5 1.559 -0.773 1.330 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.576 -2.708 0.103 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.669 -3.249 1.399 1.00 0.00 H new ATOM 0 HB3 ALA C 5 -0.094 -3.327 1.631 1.00 0.00 H new ATOM 738 N ILE C 6 -1.638 -1.019 2.084 1.00 0.00 N ATOM 739 CA ILE C 6 -2.936 -0.412 1.828 1.00 0.00 C ATOM 740 C ILE C 6 -2.866 1.092 2.072 1.00 0.00 C ATOM 741 O ILE C 6 -3.395 1.885 1.291 1.00 0.00 O ATOM 742 CB ILE C 6 -4.001 -1.041 2.743 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.223 -2.506 2.333 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.323 -0.261 2.614 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.077 -3.211 3.393 1.00 0.00 C ATOM 0 H ILE C 6 -1.639 -1.745 2.801 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.210 -0.591 0.788 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.661 -1.000 3.778 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.718 -2.552 1.363 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.265 -3.014 2.226 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.075 -0.709 3.263 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.163 0.777 2.906 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.668 -0.298 1.581 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.234 -4.250 3.102 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.565 -3.177 4.354 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -6.040 -2.708 3.477 1.00 0.00 H new ATOM 757 N ALA C 7 -2.216 1.474 3.155 1.00 0.00 N ATOM 758 CA ALA C 7 -2.081 2.891 3.494 1.00 0.00 C ATOM 759 C ALA C 7 -1.247 3.622 2.443 1.00 0.00 C ATOM 760 O ALA C 7 -1.624 4.693 1.975 1.00 0.00 O ATOM 761 CB ALA C 7 -1.424 3.041 4.868 1.00 0.00 C ATOM 0 H ALA C 7 -1.774 0.834 3.815 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.077 3.333 3.519 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.328 4.099 5.112 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.040 2.550 5.621 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.436 2.581 4.851 1.00 0.00 H new ATOM 767 N ALA C 8 -0.114 3.033 2.077 1.00 0.00 N ATOM 768 CA ALA C 8 0.758 3.642 1.080 1.00 0.00 C ATOM 769 C ALA C 8 0.095 3.615 -0.301 1.00 0.00 C ATOM 770 O ALA C 8 0.418 4.421 -1.174 1.00 0.00 O ATOM 771 CB ALA C 8 2.097 2.897 1.028 1.00 0.00 C ATOM 0 H ALA C 8 0.219 2.144 2.451 1.00 0.00 H new ATOM 0 HA ALA C 8 0.935 4.680 1.363 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.742 3.359 0.280 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.579 2.947 2.004 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.923 1.854 0.762 1.00 0.00 H new ATOM 777 N PHE C 9 -0.831 2.679 -0.482 1.00 0.00 N ATOM 778 CA PHE C 9 -1.538 2.550 -1.755 1.00 0.00 C ATOM 779 C PHE C 9 -2.483 3.729 -1.971 1.00 0.00 C ATOM 780 O PHE C 9 -2.556 4.285 -3.065 1.00 0.00 O ATOM 781 CB PHE C 9 -2.336 1.245 -1.779 1.00 0.00 C ATOM 782 CG PHE C 9 -2.831 0.982 -3.182 1.00 0.00 C ATOM 783 CD1 PHE C 9 -4.057 1.508 -3.603 1.00 0.00 C ATOM 784 CD2 PHE C 9 -2.062 0.209 -4.060 1.00 0.00 C ATOM 785 CE1 PHE C 9 -4.513 1.263 -4.903 1.00 0.00 C ATOM 786 CE2 PHE C 9 -2.519 -0.035 -5.360 1.00 0.00 C ATOM 787 CZ PHE C 9 -3.744 0.490 -5.781 1.00 0.00 C ATOM 0 H PHE C 9 -1.109 2.003 0.229 1.00 0.00 H new ATOM 0 HA PHE C 9 -0.800 2.541 -2.557 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.711 0.418 -1.442 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.179 1.309 -1.091 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -4.651 2.103 -2.925 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -1.117 -0.199 -3.734 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -5.459 1.670 -5.229 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -1.925 -0.629 -6.038 1.00 0.00 H new ATOM 0 HZ PHE C 9 -4.097 0.299 -6.784 1.00 0.00 H new ATOM 797 N ILE C 10 -3.209 4.102 -0.918 1.00 0.00 N ATOM 798 CA ILE C 10 -4.151 5.219 -1.004 1.00 0.00 C ATOM 799 C ILE C 10 -3.419 6.550 -0.872 1.00 0.00 C ATOM 800 O ILE C 10 -3.711 7.504 -1.593 1.00 0.00 O ATOM 801 CB ILE C 10 -5.202 5.097 0.099 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.911 3.737 -0.021 1.00 0.00 C ATOM 803 CG2 ILE C 10 -6.236 6.221 -0.046 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.854 3.526 1.181 1.00 0.00 C ATOM 0 H ILE C 10 -3.165 3.653 -0.003 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.640 5.185 -1.977 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.716 5.175 1.071 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.478 3.694 -0.951 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.174 2.935 -0.060 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.984 6.131 0.742 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.737 7.187 0.035 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.722 6.145 -1.018 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.352 2.561 1.088 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -6.276 3.549 2.105 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.601 4.319 1.201 1.00 0.00 H new ATOM 816 N GLU C 11 -2.477 6.607 0.056 1.00 0.00 N ATOM 817 CA GLU C 11 -1.714 7.831 0.280 1.00 0.00 C ATOM 818 C GLU C 11 -0.933 8.213 -0.972 1.00 0.00 C ATOM 819 O GLU C 11 -0.504 9.357 -1.121 1.00 0.00 O ATOM 820 CB GLU C 11 -0.742 7.638 1.462 1.00 0.00 C ATOM 821 CG GLU C 11 -1.487 7.866 2.786 1.00 0.00 C ATOM 822 CD GLU C 11 -2.688 6.933 2.877 1.00 0.00 C ATOM 823 OE1 GLU C 11 -3.638 7.150 2.143 1.00 0.00 O ATOM 824 OE2 GLU C 11 -2.641 6.015 3.679 1.00 0.00 O ATOM 0 H GLU C 11 -2.222 5.828 0.663 1.00 0.00 H new ATOM 0 HA GLU C 11 -2.412 8.634 0.515 1.00 0.00 H new ATOM 0 HB2 GLU C 11 -0.321 6.633 1.439 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.092 8.335 1.378 1.00 0.00 H new ATOM 0 HG2 GLU C 11 -0.815 7.690 3.626 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -1.816 8.903 2.854 1.00 0.00 H new ATOM 869 N THR C 15 -4.940 9.674 -8.463 1.00 0.00 N ATOM 870 CA THR C 15 -4.449 10.200 -9.730 1.00 0.00 C ATOM 871 C THR C 15 -2.950 9.947 -9.869 1.00 0.00 C ATOM 872 O THR C 15 -2.428 9.843 -10.978 1.00 0.00 O ATOM 873 CB THR C 15 -4.732 11.707 -9.816 1.00 0.00 C ATOM 874 OG1 THR C 15 -6.071 11.960 -9.405 1.00 0.00 O ATOM 875 CG2 THR C 15 -4.541 12.188 -11.259 1.00 0.00 C ATOM 0 HA THR C 15 -4.967 9.689 -10.542 1.00 0.00 H new ATOM 0 HB THR C 15 -4.042 12.242 -9.164 1.00 0.00 H new ATOM 0 HG1 THR C 15 -6.345 11.285 -8.750 1.00 0.00 H new ATOM 0 HG21 THR C 15 -4.743 13.258 -11.316 1.00 0.00 H new ATOM 0 HG22 THR C 15 -3.516 11.995 -11.574 1.00 0.00 H new ATOM 0 HG23 THR C 15 -5.229 11.654 -11.915 1.00 0.00 H new ATOM 883 N GLY C 16 -2.264 9.846 -8.733 1.00 0.00 N ATOM 884 CA GLY C 16 -0.826 9.604 -8.737 1.00 0.00 C ATOM 885 C GLY C 16 -0.510 8.213 -9.271 1.00 0.00 C ATOM 886 O GLY C 16 0.392 8.044 -10.091 1.00 0.00 O ATOM 0 H GLY C 16 -2.678 9.928 -7.805 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -0.329 10.355 -9.351 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -0.433 9.708 -7.726 1.00 0.00 H new ATOM 890 N MET C 17 -1.255 7.222 -8.799 1.00 0.00 N ATOM 891 CA MET C 17 -1.043 5.845 -9.233 1.00 0.00 C ATOM 892 C MET C 17 -1.205 5.723 -10.744 1.00 0.00 C ATOM 893 O MET C 17 -0.406 5.067 -11.412 1.00 0.00 O ATOM 894 CB MET C 17 -2.043 4.922 -8.537 1.00 0.00 C ATOM 895 CG MET C 17 -1.818 3.480 -8.998 1.00 0.00 C ATOM 896 SD MET C 17 -2.781 2.353 -7.955 1.00 0.00 S ATOM 897 CE MET C 17 -4.428 2.897 -8.481 1.00 0.00 C ATOM 0 H MET C 17 -2.007 7.343 -8.120 1.00 0.00 H new ATOM 0 HA MET C 17 -0.027 5.554 -8.966 1.00 0.00 H new ATOM 0 HB2 MET C 17 -1.925 4.991 -7.456 1.00 0.00 H new ATOM 0 HB3 MET C 17 -3.062 5.233 -8.767 1.00 0.00 H new ATOM 0 HG2 MET C 17 -2.115 3.370 -10.041 1.00 0.00 H new ATOM 0 HG3 MET C 17 -0.759 3.230 -8.940 1.00 0.00 H new ATOM 0 HE1 MET C 17 -5.153 2.109 -8.279 1.00 0.00 H new ATOM 0 HE2 MET C 17 -4.707 3.796 -7.932 1.00 0.00 H new ATOM 0 HE3 MET C 17 -4.416 3.114 -9.549 1.00 0.00 H new ATOM 907 N ILE C 18 -2.243 6.354 -11.278 1.00 0.00 N ATOM 908 CA ILE C 18 -2.493 6.302 -12.712 1.00 0.00 C ATOM 909 C ILE C 18 -1.384 7.011 -13.479 1.00 0.00 C ATOM 910 O ILE C 18 -0.910 6.521 -14.504 1.00 0.00 O ATOM 911 CB ILE C 18 -3.836 6.953 -13.033 1.00 0.00 C ATOM 912 CG1 ILE C 18 -4.935 6.278 -12.201 1.00 0.00 C ATOM 913 CG2 ILE C 18 -4.146 6.780 -14.528 1.00 0.00 C ATOM 914 CD1 ILE C 18 -6.274 6.960 -12.470 1.00 0.00 C ATOM 0 H ILE C 18 -2.919 6.902 -10.746 1.00 0.00 H new ATOM 0 HA ILE C 18 -2.515 5.256 -13.017 1.00 0.00 H new ATOM 0 HB ILE C 18 -3.795 8.016 -12.794 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -4.998 5.219 -12.453 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -4.691 6.339 -11.140 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -5.105 7.245 -14.757 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -3.363 7.254 -15.119 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -4.191 5.718 -14.770 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -7.053 6.479 -11.878 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -6.208 8.013 -12.195 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -6.519 6.876 -13.529 1.00 0.00 H new ATOM 926 N ASP C 19 -0.973 8.172 -12.974 1.00 0.00 N ATOM 927 CA ASP C 19 0.081 8.947 -13.616 1.00 0.00 C ATOM 928 C ASP C 19 1.363 8.133 -13.722 1.00 0.00 C ATOM 929 O ASP C 19 2.033 8.148 -14.753 1.00 0.00 O ATOM 930 CB ASP C 19 0.354 10.219 -12.811 1.00 0.00 C ATOM 931 CG ASP C 19 1.440 11.045 -13.493 1.00 0.00 C ATOM 932 OD1 ASP C 19 1.539 10.969 -14.707 1.00 0.00 O ATOM 933 OD2 ASP C 19 2.155 11.741 -12.792 1.00 0.00 O ATOM 0 H ASP C 19 -1.353 8.594 -12.126 1.00 0.00 H new ATOM 0 HA ASP C 19 -0.252 9.210 -14.620 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -0.560 10.807 -12.723 1.00 0.00 H new ATOM 0 HB3 ASP C 19 0.665 9.959 -11.799 1.00 0.00 H new ATOM 938 N GLY C 20 1.704 7.424 -12.652 1.00 0.00 N ATOM 939 CA GLY C 20 2.915 6.613 -12.645 1.00 0.00 C ATOM 940 C GLY C 20 2.768 5.399 -13.550 1.00 0.00 C ATOM 941 O GLY C 20 3.724 4.986 -14.207 1.00 0.00 O ATOM 0 H GLY C 20 1.165 7.394 -11.787 1.00 0.00 H new ATOM 0 HA2 GLY C 20 3.761 7.215 -12.975 1.00 0.00 H new ATOM 0 HA3 GLY C 20 3.132 6.288 -11.628 1.00 0.00 H new ATOM 945 N TRP C 21 1.570 4.835 -13.588 1.00 0.00 N ATOM 946 CA TRP C 21 1.317 3.668 -14.425 1.00 0.00 C ATOM 947 C TRP C 21 1.759 3.947 -15.868 1.00 0.00 C ATOM 948 O TRP C 21 2.584 3.224 -16.426 1.00 0.00 O ATOM 949 CB TRP C 21 -0.189 3.321 -14.398 1.00 0.00 C ATOM 950 CG TRP C 21 -0.369 1.841 -14.538 1.00 0.00 C ATOM 951 CD1 TRP C 21 0.377 1.039 -15.332 1.00 0.00 C ATOM 952 CD2 TRP C 21 -1.332 0.982 -13.878 1.00 0.00 C ATOM 953 NE1 TRP C 21 -0.073 -0.260 -15.199 1.00 0.00 N ATOM 954 CE2 TRP C 21 -1.126 -0.344 -14.311 1.00 0.00 C ATOM 955 CE3 TRP C 21 -2.359 1.225 -12.947 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -1.906 -1.394 -13.846 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -3.152 0.161 -12.474 1.00 0.00 C ATOM 958 CH2 TRP C 21 -2.921 -1.146 -12.925 1.00 0.00 C ATOM 0 H TRP C 21 0.764 5.161 -13.055 1.00 0.00 H new ATOM 0 HA TRP C 21 1.888 2.825 -14.037 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -0.634 3.664 -13.464 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -0.706 3.838 -15.207 1.00 0.00 H new ATOM 0 HD1 TRP C 21 1.190 1.361 -15.965 1.00 0.00 H new ATOM 0 HE1 TRP C 21 0.324 -1.058 -15.695 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -2.540 2.230 -12.594 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -1.726 -2.399 -14.197 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -3.941 0.353 -11.761 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -3.529 -1.960 -12.559 1.00 0.00 H new ATOM 969 N TYR C 22 1.205 5.003 -16.455 1.00 0.00 N ATOM 970 CA TYR C 22 1.550 5.375 -17.825 1.00 0.00 C ATOM 971 C TYR C 22 3.015 5.795 -17.912 1.00 0.00 C ATOM 972 O TYR C 22 3.720 5.434 -18.854 1.00 0.00 O ATOM 973 CB TYR C 22 0.651 6.533 -18.295 1.00 0.00 C ATOM 974 CG TYR C 22 -0.697 5.989 -18.719 1.00 0.00 C ATOM 975 CD1 TYR C 22 -1.730 5.869 -17.783 1.00 0.00 C ATOM 976 CD2 TYR C 22 -0.909 5.606 -20.048 1.00 0.00 C ATOM 977 CE1 TYR C 22 -2.975 5.365 -18.177 1.00 0.00 C ATOM 978 CE2 TYR C 22 -2.153 5.101 -20.441 1.00 0.00 C ATOM 979 CZ TYR C 22 -3.186 4.981 -19.505 1.00 0.00 C ATOM 980 OH TYR C 22 -4.413 4.484 -19.893 1.00 0.00 O ATOM 0 H TYR C 22 0.520 5.613 -16.009 1.00 0.00 H new ATOM 0 HA TYR C 22 1.394 4.510 -18.469 1.00 0.00 H new ATOM 0 HB2 TYR C 22 0.525 7.259 -17.491 1.00 0.00 H new ATOM 0 HB3 TYR C 22 1.121 7.057 -19.127 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -1.567 6.165 -16.757 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -0.112 5.700 -20.771 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -3.773 5.273 -17.455 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -2.316 4.804 -21.466 1.00 0.00 H new ATOM 0 HH TYR C 22 -4.391 4.267 -20.848 1.00 0.00 H new