USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=3 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= 0.00146 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 15 THR OG1 : rot 26:sc= 0.442 USER MOD Single : C 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 16.013 -5.545 5.489 1.00 0.00 N ATOM 11 CA LEU A 2 14.736 -5.504 4.781 1.00 0.00 C ATOM 12 C LEU A 2 14.062 -4.141 4.982 1.00 0.00 C ATOM 13 O LEU A 2 13.589 -3.533 4.035 1.00 0.00 O ATOM 14 CB LEU A 2 13.815 -6.600 5.302 1.00 0.00 C ATOM 15 CG LEU A 2 12.478 -6.586 4.517 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.722 -7.022 3.057 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.470 -7.559 5.194 1.00 0.00 C ATOM 0 HA LEU A 2 14.924 -5.661 3.719 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.297 -7.572 5.198 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.624 -6.451 6.365 1.00 0.00 H new ATOM 0 HG LEU A 2 12.068 -5.576 4.522 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.779 -7.010 2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.423 -6.335 2.584 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.137 -8.030 3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.530 -7.550 4.643 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.882 -8.568 5.193 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.292 -7.241 6.221 1.00 0.00 H new ATOM 29 N PHE A 3 14.030 -3.673 6.226 1.00 0.00 N ATOM 30 CA PHE A 3 13.415 -2.384 6.529 1.00 0.00 C ATOM 31 C PHE A 3 14.176 -1.257 5.845 1.00 0.00 C ATOM 32 O PHE A 3 13.570 -0.373 5.236 1.00 0.00 O ATOM 33 CB PHE A 3 13.388 -2.151 8.041 1.00 0.00 C ATOM 34 CG PHE A 3 12.440 -3.131 8.693 1.00 0.00 C ATOM 35 CD1 PHE A 3 11.064 -2.894 8.664 1.00 0.00 C ATOM 36 CD2 PHE A 3 12.942 -4.278 9.331 1.00 0.00 C ATOM 37 CE1 PHE A 3 10.185 -3.799 9.271 1.00 0.00 C ATOM 38 CE2 PHE A 3 12.063 -5.181 9.937 1.00 0.00 C ATOM 39 CZ PHE A 3 10.684 -4.942 9.908 1.00 0.00 C ATOM 0 H PHE A 3 14.418 -4.161 7.033 1.00 0.00 H new ATOM 0 HA PHE A 3 12.392 -2.395 6.154 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.390 -2.270 8.454 1.00 0.00 H new ATOM 0 HB3 PHE A 3 13.074 -1.130 8.255 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.678 -2.013 8.173 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.006 -4.462 9.353 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.121 -3.615 9.248 1.00 0.00 H new ATOM 0 HE2 PHE A 3 12.448 -6.063 10.427 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.005 -5.639 10.377 1.00 0.00 H new ATOM 49 N GLY A 4 15.490 -1.284 5.943 1.00 0.00 N ATOM 50 CA GLY A 4 16.309 -0.250 5.324 1.00 0.00 C ATOM 51 C GLY A 4 16.083 -0.209 3.815 1.00 0.00 C ATOM 52 O GLY A 4 16.091 0.860 3.207 1.00 0.00 O ATOM 0 H GLY A 4 16.015 -2.003 6.441 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.068 0.720 5.759 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.362 -0.440 5.533 1.00 0.00 H new ATOM 56 N ALA A 5 15.874 -1.377 3.221 1.00 0.00 N ATOM 57 CA ALA A 5 15.642 -1.464 1.781 1.00 0.00 C ATOM 58 C ALA A 5 14.329 -0.782 1.405 1.00 0.00 C ATOM 59 O ALA A 5 14.265 -0.034 0.429 1.00 0.00 O ATOM 60 CB ALA A 5 15.600 -2.935 1.347 1.00 0.00 C ATOM 0 H ALA A 5 15.860 -2.273 3.708 1.00 0.00 H new ATOM 0 HA ALA A 5 16.460 -0.956 1.269 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.427 -2.992 0.272 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.550 -3.413 1.587 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.794 -3.446 1.872 1.00 0.00 H new ATOM 66 N ILE A 6 13.291 -1.041 2.180 1.00 0.00 N ATOM 67 CA ILE A 6 11.989 -0.444 1.912 1.00 0.00 C ATOM 68 C ILE A 6 12.038 1.068 2.126 1.00 0.00 C ATOM 69 O ILE A 6 11.535 1.837 1.308 1.00 0.00 O ATOM 70 CB ILE A 6 10.931 -1.058 2.838 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.858 -2.575 2.597 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.541 -0.433 2.549 1.00 0.00 C ATOM 73 CD1 ILE A 6 10.022 -3.240 3.712 1.00 0.00 C ATOM 0 H ILE A 6 13.320 -1.655 2.994 1.00 0.00 H new ATOM 0 HA ILE A 6 11.725 -0.645 0.874 1.00 0.00 H new ATOM 0 HB ILE A 6 11.209 -0.858 3.873 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.410 -2.777 1.624 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.862 -2.999 2.580 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.798 -0.876 3.212 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.583 0.643 2.719 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.264 -0.626 1.513 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.973 -4.315 3.538 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.488 -3.050 4.679 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.014 -2.825 3.708 1.00 0.00 H new ATOM 85 N ALA A 7 12.646 1.483 3.229 1.00 0.00 N ATOM 86 CA ALA A 7 12.751 2.902 3.540 1.00 0.00 C ATOM 87 C ALA A 7 13.629 3.613 2.518 1.00 0.00 C ATOM 88 O ALA A 7 13.284 4.692 2.024 1.00 0.00 O ATOM 89 CB ALA A 7 13.340 3.084 4.939 1.00 0.00 C ATOM 0 H ALA A 7 13.071 0.863 3.918 1.00 0.00 H new ATOM 0 HA ALA A 7 11.753 3.338 3.506 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.416 4.147 5.166 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.693 2.602 5.672 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.331 2.633 4.978 1.00 0.00 H new ATOM 95 N ALA A 8 14.760 3.005 2.203 1.00 0.00 N ATOM 96 CA ALA A 8 15.678 3.583 1.242 1.00 0.00 C ATOM 97 C ALA A 8 15.065 3.582 -0.150 1.00 0.00 C ATOM 98 O ALA A 8 15.390 4.427 -0.980 1.00 0.00 O ATOM 99 CB ALA A 8 16.983 2.795 1.228 1.00 0.00 C ATOM 0 H ALA A 8 15.062 2.114 2.598 1.00 0.00 H new ATOM 0 HA ALA A 8 15.881 4.613 1.536 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.667 3.236 0.503 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.436 2.824 2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.780 1.760 0.952 1.00 0.00 H new ATOM 105 N PHE A 9 14.167 2.629 -0.403 1.00 0.00 N ATOM 106 CA PHE A 9 13.515 2.539 -1.697 1.00 0.00 C ATOM 107 C PHE A 9 12.616 3.753 -1.934 1.00 0.00 C ATOM 108 O PHE A 9 12.581 4.305 -3.021 1.00 0.00 O ATOM 109 CB PHE A 9 12.678 1.253 -1.772 1.00 0.00 C ATOM 110 CG PHE A 9 11.783 1.297 -3.002 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.341 1.175 -4.281 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.401 1.460 -2.855 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.514 1.218 -5.409 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.577 1.501 -3.983 1.00 0.00 C ATOM 115 CZ PHE A 9 10.134 1.381 -5.260 1.00 0.00 C ATOM 0 H PHE A 9 13.881 1.917 0.269 1.00 0.00 H new ATOM 0 HA PHE A 9 14.283 2.518 -2.470 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.333 0.383 -1.817 1.00 0.00 H new ATOM 0 HB3 PHE A 9 12.072 1.149 -0.872 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.407 1.048 -4.396 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.971 1.554 -1.869 1.00 0.00 H new ATOM 0 HE1 PHE A 9 11.943 1.125 -6.396 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.510 1.625 -3.868 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.497 1.414 -6.132 1.00 0.00 H new ATOM 125 N ILE A 10 11.900 4.149 -0.909 1.00 0.00 N ATOM 126 CA ILE A 10 11.004 5.294 -1.011 1.00 0.00 C ATOM 127 C ILE A 10 11.787 6.600 -1.083 1.00 0.00 C ATOM 128 O ILE A 10 11.316 7.583 -1.658 1.00 0.00 O ATOM 129 CB ILE A 10 10.073 5.334 0.194 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.282 4.030 0.266 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.098 6.515 0.051 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.532 3.958 1.596 1.00 0.00 C ATOM 0 H ILE A 10 11.915 3.701 0.007 1.00 0.00 H new ATOM 0 HA ILE A 10 10.422 5.184 -1.926 1.00 0.00 H new ATOM 0 HB ILE A 10 10.661 5.456 1.104 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.577 3.974 -0.564 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.956 3.178 0.170 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.432 6.543 0.913 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.661 7.447 -0.004 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.509 6.393 -0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.968 3.027 1.646 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.246 3.994 2.419 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.846 4.802 1.673 1.00 0.00 H new ATOM 144 N GLU A 11 12.973 6.623 -0.478 1.00 0.00 N ATOM 145 CA GLU A 11 13.801 7.845 -0.458 1.00 0.00 C ATOM 146 C GLU A 11 14.800 7.886 -1.624 1.00 0.00 C ATOM 147 O GLU A 11 14.870 8.873 -2.355 1.00 0.00 O ATOM 148 CB GLU A 11 14.580 7.895 0.867 1.00 0.00 C ATOM 149 CG GLU A 11 13.789 8.690 1.903 1.00 0.00 C ATOM 150 CD GLU A 11 12.403 8.087 2.077 1.00 0.00 C ATOM 151 OE1 GLU A 11 12.301 6.873 2.054 1.00 0.00 O ATOM 152 OE2 GLU A 11 11.463 8.848 2.229 1.00 0.00 O ATOM 0 H GLU A 11 13.386 5.823 0.002 1.00 0.00 H new ATOM 0 HA GLU A 11 13.136 8.703 -0.557 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.760 6.884 1.232 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.555 8.356 0.709 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.318 8.687 2.856 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.705 9.730 1.588 1.00 0.00 H new ATOM 159 N GLY A 12 15.578 6.818 -1.776 1.00 0.00 N ATOM 160 CA GLY A 12 16.589 6.763 -2.847 1.00 0.00 C ATOM 161 C GLY A 12 16.170 5.833 -3.962 1.00 0.00 C ATOM 162 O GLY A 12 17.008 5.244 -4.636 1.00 0.00 O ATOM 0 H GLY A 12 15.536 5.987 -1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.749 7.764 -3.248 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.541 6.430 -2.433 1.00 0.00 H new ATOM 166 N GLY A 13 14.870 5.711 -4.166 1.00 0.00 N ATOM 167 CA GLY A 13 14.348 4.851 -5.230 1.00 0.00 C ATOM 168 C GLY A 13 15.119 3.532 -5.299 1.00 0.00 C ATOM 169 O GLY A 13 15.528 2.988 -4.278 1.00 0.00 O ATOM 0 H GLY A 13 14.156 6.190 -3.617 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.291 4.650 -5.054 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.419 5.368 -6.187 1.00 0.00 H new ATOM 173 N TRP A 14 15.308 3.032 -6.508 1.00 0.00 N ATOM 174 CA TRP A 14 16.026 1.776 -6.701 1.00 0.00 C ATOM 175 C TRP A 14 17.410 1.830 -6.044 1.00 0.00 C ATOM 176 O TRP A 14 17.766 0.956 -5.258 1.00 0.00 O ATOM 177 CB TRP A 14 16.182 1.493 -8.194 1.00 0.00 C ATOM 178 CG TRP A 14 17.044 0.287 -8.383 1.00 0.00 C ATOM 179 CD1 TRP A 14 18.397 0.295 -8.395 1.00 0.00 C ATOM 180 CD2 TRP A 14 16.640 -1.094 -8.576 1.00 0.00 C ATOM 181 NE1 TRP A 14 18.847 -0.998 -8.588 1.00 0.00 N ATOM 182 CE2 TRP A 14 17.799 -1.890 -8.704 1.00 0.00 C ATOM 183 CE3 TRP A 14 15.384 -1.729 -8.652 1.00 0.00 C ATOM 184 CZ2 TRP A 14 17.724 -3.263 -8.901 1.00 0.00 C ATOM 185 CZ3 TRP A 14 15.307 -3.122 -8.851 1.00 0.00 C ATOM 186 CH2 TRP A 14 16.479 -3.885 -8.975 1.00 0.00 C ATOM 0 H TRP A 14 14.978 3.470 -7.368 1.00 0.00 H new ATOM 0 HA TRP A 14 15.450 0.978 -6.233 1.00 0.00 H new ATOM 0 HB2 TRP A 14 15.205 1.330 -8.649 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.627 2.353 -8.694 1.00 0.00 H new ATOM 0 HD1 TRP A 14 19.022 1.167 -8.274 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.831 -1.261 -8.638 1.00 0.00 H new ATOM 0 HE3 TRP A 14 14.479 -1.147 -8.558 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 18.628 -3.847 -8.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 14.343 -3.605 -8.908 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.416 -4.952 -9.127 1.00 0.00 H new ATOM 197 N THR A 15 18.175 2.853 -6.367 1.00 0.00 N ATOM 198 CA THR A 15 19.507 3.006 -5.801 1.00 0.00 C ATOM 199 C THR A 15 19.464 2.885 -4.281 1.00 0.00 C ATOM 200 O THR A 15 20.367 2.308 -3.672 1.00 0.00 O ATOM 201 CB THR A 15 20.085 4.376 -6.191 1.00 0.00 C ATOM 202 OG1 THR A 15 19.979 4.544 -7.604 1.00 0.00 O ATOM 203 CG2 THR A 15 21.580 4.465 -5.767 1.00 0.00 C ATOM 0 H THR A 15 17.902 3.591 -7.016 1.00 0.00 H new ATOM 0 HA THR A 15 20.143 2.214 -6.197 1.00 0.00 H new ATOM 0 HB THR A 15 19.526 5.161 -5.682 1.00 0.00 H new ATOM 0 HG1 THR A 15 20.345 5.417 -7.858 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.980 5.439 -6.048 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.660 4.337 -4.688 1.00 0.00 H new ATOM 0 HG23 THR A 15 22.148 3.681 -6.269 1.00 0.00 H new ATOM 211 N GLY A 16 18.429 3.429 -3.678 1.00 0.00 N ATOM 212 CA GLY A 16 18.293 3.376 -2.231 1.00 0.00 C ATOM 213 C GLY A 16 18.030 1.949 -1.754 1.00 0.00 C ATOM 214 O GLY A 16 18.532 1.532 -0.713 1.00 0.00 O ATOM 0 H GLY A 16 17.671 3.912 -4.161 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.201 3.757 -1.763 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.475 4.024 -1.916 1.00 0.00 H new ATOM 218 N MET A 17 17.246 1.207 -2.523 1.00 0.00 N ATOM 219 CA MET A 17 16.924 -0.172 -2.162 1.00 0.00 C ATOM 220 C MET A 17 18.191 -0.991 -1.969 1.00 0.00 C ATOM 221 O MET A 17 18.345 -1.677 -0.960 1.00 0.00 O ATOM 222 CB MET A 17 16.062 -0.813 -3.256 1.00 0.00 C ATOM 223 CG MET A 17 15.788 -2.283 -2.912 1.00 0.00 C ATOM 224 SD MET A 17 14.327 -2.851 -3.819 1.00 0.00 S ATOM 225 CE MET A 17 15.175 -3.340 -5.339 1.00 0.00 C ATOM 0 H MET A 17 16.823 1.530 -3.393 1.00 0.00 H new ATOM 0 HA MET A 17 16.371 -0.157 -1.223 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.121 -0.272 -3.353 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.570 -0.744 -4.218 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.651 -2.896 -3.171 1.00 0.00 H new ATOM 0 HG3 MET A 17 15.629 -2.393 -1.839 1.00 0.00 H new ATOM 0 HE1 MET A 17 14.448 -3.728 -6.053 1.00 0.00 H new ATOM 0 HE2 MET A 17 15.680 -2.475 -5.769 1.00 0.00 H new ATOM 0 HE3 MET A 17 15.910 -4.113 -5.113 1.00 0.00 H new ATOM 235 N ILE A 18 19.092 -0.917 -2.933 1.00 0.00 N ATOM 236 CA ILE A 18 20.341 -1.661 -2.851 1.00 0.00 C ATOM 237 C ILE A 18 21.164 -1.201 -1.652 1.00 0.00 C ATOM 238 O ILE A 18 21.606 -2.017 -0.843 1.00 0.00 O ATOM 239 CB ILE A 18 21.151 -1.464 -4.129 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.296 -1.864 -5.342 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.406 -2.343 -4.081 1.00 0.00 C ATOM 242 CD1 ILE A 18 21.009 -1.450 -6.644 1.00 0.00 C ATOM 0 H ILE A 18 18.986 -0.354 -3.777 1.00 0.00 H new ATOM 0 HA ILE A 18 20.102 -2.718 -2.730 1.00 0.00 H new ATOM 0 HB ILE A 18 21.443 -0.417 -4.216 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.124 -2.940 -5.338 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.319 -1.384 -5.284 1.00 0.00 H new ATOM 0 HG21 ILE A 18 22.984 -2.202 -4.994 1.00 0.00 H new ATOM 0 HG22 ILE A 18 23.013 -2.063 -3.220 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.114 -3.390 -3.995 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.398 -1.736 -7.500 1.00 0.00 H new ATOM 0 HD12 ILE A 18 21.158 -0.370 -6.650 1.00 0.00 H new ATOM 0 HD13 ILE A 18 21.975 -1.950 -6.704 1.00 0.00 H new ATOM 254 N ASP A 19 21.373 0.102 -1.548 1.00 0.00 N ATOM 255 CA ASP A 19 22.156 0.653 -0.445 1.00 0.00 C ATOM 256 C ASP A 19 21.562 0.242 0.898 1.00 0.00 C ATOM 257 O ASP A 19 22.282 -0.173 1.802 1.00 0.00 O ATOM 258 CB ASP A 19 22.192 2.177 -0.543 1.00 0.00 C ATOM 259 CG ASP A 19 23.180 2.742 0.470 1.00 0.00 C ATOM 260 OD1 ASP A 19 23.125 2.328 1.617 1.00 0.00 O ATOM 261 OD2 ASP A 19 23.979 3.581 0.086 1.00 0.00 O ATOM 0 H ASP A 19 21.016 0.795 -2.206 1.00 0.00 H new ATOM 0 HA ASP A 19 23.170 0.259 -0.514 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.480 2.478 -1.550 1.00 0.00 H new ATOM 0 HB3 ASP A 19 21.198 2.585 -0.360 1.00 0.00 H new ATOM 266 N GLY A 20 20.247 0.360 1.018 1.00 0.00 N ATOM 267 CA GLY A 20 19.569 0.000 2.256 1.00 0.00 C ATOM 268 C GLY A 20 19.725 -1.486 2.554 1.00 0.00 C ATOM 269 O GLY A 20 19.892 -1.883 3.707 1.00 0.00 O ATOM 0 H GLY A 20 19.632 0.700 0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.977 0.584 3.081 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.511 0.250 2.181 1.00 0.00 H new ATOM 273 N TRP A 21 19.667 -2.305 1.509 1.00 0.00 N ATOM 274 CA TRP A 21 19.801 -3.748 1.674 1.00 0.00 C ATOM 275 C TRP A 21 21.176 -4.099 2.235 1.00 0.00 C ATOM 276 O TRP A 21 21.295 -4.888 3.172 1.00 0.00 O ATOM 277 CB TRP A 21 19.601 -4.448 0.327 1.00 0.00 C ATOM 278 CG TRP A 21 19.770 -5.925 0.500 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.831 -6.641 0.062 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.876 -6.871 1.147 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.643 -7.969 0.404 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.450 -8.160 1.074 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.629 -6.735 1.788 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.818 -9.273 1.612 1.00 0.00 C ATOM 285 CZ3 TRP A 21 16.986 -7.864 2.335 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.584 -9.131 2.244 1.00 0.00 C ATOM 0 H TRP A 21 19.529 -1.998 0.546 1.00 0.00 H new ATOM 0 HA TRP A 21 19.039 -4.087 2.376 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.608 -4.229 -0.065 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.321 -4.072 -0.400 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.684 -6.242 -0.467 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.304 -8.715 0.188 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.164 -5.763 1.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 19.281 -10.246 1.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 16.030 -7.754 2.826 1.00 0.00 H new ATOM 0 HH2 TRP A 21 17.089 -9.994 2.663 1.00 0.00 H new ATOM 365 N PHE B 3 34.036 -3.771 6.256 1.00 0.00 N ATOM 366 CA PHE B 3 33.393 -2.496 6.547 1.00 0.00 C ATOM 367 C PHE B 3 34.148 -1.352 5.885 1.00 0.00 C ATOM 368 O PHE B 3 33.547 -0.461 5.284 1.00 0.00 O ATOM 369 CB PHE B 3 33.351 -2.269 8.058 1.00 0.00 C ATOM 370 CG PHE B 3 32.567 -3.386 8.713 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.166 -3.379 8.669 1.00 0.00 C ATOM 372 CD2 PHE B 3 33.242 -4.427 9.364 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.441 -4.414 9.275 1.00 0.00 C ATOM 374 CE2 PHE B 3 32.517 -5.460 9.970 1.00 0.00 C ATOM 375 CZ PHE B 3 31.118 -5.454 9.926 1.00 0.00 C ATOM 0 HA PHE B 3 32.378 -2.524 6.152 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.364 -2.236 8.460 1.00 0.00 H new ATOM 0 HB3 PHE B 3 32.889 -1.307 8.280 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.645 -2.576 8.168 1.00 0.00 H new ATOM 0 HD2 PHE B 3 34.321 -4.433 9.398 1.00 0.00 H new ATOM 0 HE1 PHE B 3 29.362 -4.410 9.240 1.00 0.00 H new ATOM 0 HE2 PHE B 3 33.038 -6.262 10.472 1.00 0.00 H new ATOM 0 HZ PHE B 3 30.560 -6.251 10.394 1.00 0.00 H new ATOM 385 N GLY B 4 35.471 -1.382 6.003 1.00 0.00 N ATOM 386 CA GLY B 4 36.303 -0.342 5.417 1.00 0.00 C ATOM 387 C GLY B 4 36.081 -0.243 3.916 1.00 0.00 C ATOM 388 O GLY B 4 36.031 0.858 3.359 1.00 0.00 O ATOM 0 H GLY B 4 35.986 -2.111 6.496 1.00 0.00 H new ATOM 0 HA2 GLY B 4 36.076 0.616 5.885 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.353 -0.555 5.619 1.00 0.00 H new ATOM 392 N ALA B 5 35.953 -1.392 3.260 1.00 0.00 N ATOM 393 CA ALA B 5 35.744 -1.409 1.818 1.00 0.00 C ATOM 394 C ALA B 5 34.418 -0.751 1.460 1.00 0.00 C ATOM 395 O ALA B 5 34.337 0.026 0.514 1.00 0.00 O ATOM 396 CB ALA B 5 35.769 -2.852 1.301 1.00 0.00 C ATOM 0 H ALA B 5 35.990 -2.312 3.698 1.00 0.00 H new ATOM 0 HA ALA B 5 36.549 -0.846 1.346 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.612 -2.855 0.222 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.735 -3.303 1.528 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.978 -3.425 1.784 1.00 0.00 H new ATOM 402 N ILE B 6 33.389 -1.062 2.221 1.00 0.00 N ATOM 403 CA ILE B 6 32.072 -0.487 1.973 1.00 0.00 C ATOM 404 C ILE B 6 32.100 1.024 2.195 1.00 0.00 C ATOM 405 O ILE B 6 31.523 1.790 1.411 1.00 0.00 O ATOM 406 CB ILE B 6 31.032 -1.129 2.905 1.00 0.00 C ATOM 407 CG1 ILE B 6 30.838 -2.604 2.508 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.681 -0.374 2.787 1.00 0.00 C ATOM 409 CD1 ILE B 6 29.994 -3.327 3.579 1.00 0.00 C ATOM 0 H ILE B 6 33.432 -1.704 3.012 1.00 0.00 H new ATOM 0 HA ILE B 6 31.797 -0.686 0.937 1.00 0.00 H new ATOM 0 HB ILE B 6 31.382 -1.070 3.935 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.344 -2.667 1.539 1.00 0.00 H new ATOM 0 HG13 ILE B 6 31.807 -3.093 2.404 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.948 -0.834 3.450 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.821 0.669 3.069 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.323 -0.427 1.759 1.00 0.00 H new ATOM 0 HD11 ILE B 6 29.860 -4.370 3.293 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.506 -3.277 4.540 1.00 0.00 H new ATOM 0 HD13 ILE B 6 29.020 -2.845 3.661 1.00 0.00 H new ATOM 421 N ALA B 7 32.767 1.447 3.258 1.00 0.00 N ATOM 422 CA ALA B 7 32.860 2.870 3.574 1.00 0.00 C ATOM 423 C ALA B 7 33.623 3.611 2.482 1.00 0.00 C ATOM 424 O ALA B 7 33.175 4.649 1.992 1.00 0.00 O ATOM 425 CB ALA B 7 33.566 3.059 4.925 1.00 0.00 C ATOM 0 H ALA B 7 33.250 0.833 3.914 1.00 0.00 H new ATOM 0 HA ALA B 7 31.852 3.280 3.634 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.632 4.122 5.155 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.998 2.553 5.706 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.569 2.636 4.874 1.00 0.00 H new ATOM 431 N ALA B 8 34.771 3.073 2.105 1.00 0.00 N ATOM 432 CA ALA B 8 35.589 3.687 1.068 1.00 0.00 C ATOM 433 C ALA B 8 34.853 3.672 -0.269 1.00 0.00 C ATOM 434 O ALA B 8 34.988 4.590 -1.069 1.00 0.00 O ATOM 435 CB ALA B 8 36.920 2.929 0.934 1.00 0.00 C ATOM 0 H ALA B 8 35.158 2.215 2.499 1.00 0.00 H new ATOM 0 HA ALA B 8 35.788 4.721 1.349 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.527 3.394 0.157 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.456 2.965 1.882 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.722 1.891 0.668 1.00 0.00 H new ATOM 441 N PHE B 9 34.081 2.628 -0.500 1.00 0.00 N ATOM 442 CA PHE B 9 33.338 2.510 -1.743 1.00 0.00 C ATOM 443 C PHE B 9 32.543 3.784 -2.013 1.00 0.00 C ATOM 444 O PHE B 9 32.613 4.351 -3.104 1.00 0.00 O ATOM 445 CB PHE B 9 32.376 1.318 -1.669 1.00 0.00 C ATOM 446 CG PHE B 9 31.834 1.015 -3.053 1.00 0.00 C ATOM 447 CD1 PHE B 9 32.662 0.422 -4.009 1.00 0.00 C ATOM 448 CD2 PHE B 9 30.504 1.326 -3.375 1.00 0.00 C ATOM 449 CE1 PHE B 9 32.168 0.138 -5.285 1.00 0.00 C ATOM 450 CE2 PHE B 9 30.010 1.041 -4.653 1.00 0.00 C ATOM 451 CZ PHE B 9 30.842 0.448 -5.607 1.00 0.00 C ATOM 0 H PHE B 9 33.951 1.853 0.151 1.00 0.00 H new ATOM 0 HA PHE B 9 34.049 2.355 -2.554 1.00 0.00 H new ATOM 0 HB2 PHE B 9 32.893 0.445 -1.271 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.556 1.542 -0.987 1.00 0.00 H new ATOM 0 HD1 PHE B 9 33.686 0.183 -3.762 1.00 0.00 H new ATOM 0 HD2 PHE B 9 29.862 1.785 -2.637 1.00 0.00 H new ATOM 0 HE1 PHE B 9 32.810 -0.321 -6.023 1.00 0.00 H new ATOM 0 HE2 PHE B 9 28.986 1.279 -4.902 1.00 0.00 H new ATOM 0 HZ PHE B 9 30.461 0.229 -6.594 1.00 0.00 H new ATOM 461 N ILE B 10 31.780 4.228 -1.014 1.00 0.00 N ATOM 462 CA ILE B 10 30.967 5.436 -1.166 1.00 0.00 C ATOM 463 C ILE B 10 31.803 6.691 -0.925 1.00 0.00 C ATOM 464 O ILE B 10 31.918 7.553 -1.796 1.00 0.00 O ATOM 465 CB ILE B 10 29.807 5.407 -0.172 1.00 0.00 C ATOM 466 CG1 ILE B 10 29.053 4.072 -0.301 1.00 0.00 C ATOM 467 CG2 ILE B 10 28.846 6.563 -0.476 1.00 0.00 C ATOM 468 CD1 ILE B 10 28.045 3.928 0.851 1.00 0.00 C ATOM 0 H ILE B 10 31.707 3.777 -0.102 1.00 0.00 H new ATOM 0 HA ILE B 10 30.583 5.461 -2.186 1.00 0.00 H new ATOM 0 HB ILE B 10 30.195 5.510 0.841 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.533 4.029 -1.258 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.759 3.242 -0.284 1.00 0.00 H new ATOM 0 HG21 ILE B 10 28.018 6.544 0.232 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.377 7.511 -0.387 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.459 6.457 -1.490 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.514 2.981 0.754 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.575 3.951 1.803 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.330 4.750 0.814 1.00 0.00 H new ATOM 701 N PHE C 3 -1.190 -3.696 6.171 1.00 0.00 N ATOM 702 CA PHE C 3 -1.771 -2.401 6.468 1.00 0.00 C ATOM 703 C PHE C 3 -0.914 -1.286 5.882 1.00 0.00 C ATOM 704 O PHE C 3 -1.436 -0.293 5.374 1.00 0.00 O ATOM 705 CB PHE C 3 -1.900 -2.211 7.980 1.00 0.00 C ATOM 706 CG PHE C 3 -2.850 -3.247 8.541 1.00 0.00 C ATOM 707 CD1 PHE C 3 -4.211 -3.187 8.227 1.00 0.00 C ATOM 708 CD2 PHE C 3 -2.368 -4.269 9.376 1.00 0.00 C ATOM 709 CE1 PHE C 3 -5.093 -4.143 8.747 1.00 0.00 C ATOM 710 CE2 PHE C 3 -3.250 -5.223 9.895 1.00 0.00 C ATOM 711 CZ PHE C 3 -4.612 -5.162 9.580 1.00 0.00 C ATOM 0 HA PHE C 3 -2.763 -2.359 6.018 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -0.923 -2.304 8.453 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -2.267 -1.209 8.201 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.582 -2.403 7.583 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -1.316 -4.318 9.617 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -6.145 -4.095 8.506 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -2.879 -6.007 10.539 1.00 0.00 H new ATOM 0 HZ PHE C 3 -5.292 -5.900 9.979 1.00 0.00 H new ATOM 721 N GLY C 4 0.404 -1.451 5.954 1.00 0.00 N ATOM 722 CA GLY C 4 1.316 -0.448 5.425 1.00 0.00 C ATOM 723 C GLY C 4 1.136 -0.295 3.919 1.00 0.00 C ATOM 724 O GLY C 4 1.178 0.814 3.388 1.00 0.00 O ATOM 0 H GLY C 4 0.859 -2.263 6.370 1.00 0.00 H new ATOM 0 HA2 GLY C 4 1.137 0.508 5.916 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.345 -0.732 5.646 1.00 0.00 H new ATOM 728 N ALA C 5 0.934 -1.418 3.238 1.00 0.00 N ATOM 729 CA ALA C 5 0.743 -1.402 1.791 1.00 0.00 C ATOM 730 C ALA C 5 -0.552 -0.690 1.426 1.00 0.00 C ATOM 731 O ALA C 5 -0.577 0.143 0.521 1.00 0.00 O ATOM 732 CB ALA C 5 0.706 -2.834 1.257 1.00 0.00 C ATOM 0 H ALA C 5 0.898 -2.346 3.661 1.00 0.00 H new ATOM 0 HA ALA C 5 1.577 -0.864 1.340 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.563 -2.816 0.177 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.646 -3.334 1.490 1.00 0.00 H new ATOM 0 HB3 ALA C 5 -0.118 -3.375 1.723 1.00 0.00 H new ATOM 738 N ILE C 6 -1.624 -1.020 2.132 1.00 0.00 N ATOM 739 CA ILE C 6 -2.914 -0.403 1.869 1.00 0.00 C ATOM 740 C ILE C 6 -2.856 1.094 2.152 1.00 0.00 C ATOM 741 O ILE C 6 -3.380 1.902 1.389 1.00 0.00 O ATOM 742 CB ILE C 6 -3.994 -1.054 2.746 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.198 -2.511 2.297 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.319 -0.279 2.600 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.026 -3.256 3.343 1.00 0.00 C ATOM 0 H ILE C 6 -1.626 -1.707 2.886 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.163 -0.553 0.818 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.679 -1.031 3.789 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.703 -2.538 1.332 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.233 -3.001 2.166 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.083 -0.744 3.223 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.173 0.754 2.915 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.639 -0.299 1.558 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.171 -4.288 3.025 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.503 -3.241 4.299 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -5.996 -2.771 3.452 1.00 0.00 H new ATOM 757 N ALA C 7 -2.216 1.453 3.257 1.00 0.00 N ATOM 758 CA ALA C 7 -2.096 2.857 3.638 1.00 0.00 C ATOM 759 C ALA C 7 -1.264 3.623 2.608 1.00 0.00 C ATOM 760 O ALA C 7 -1.550 4.783 2.305 1.00 0.00 O ATOM 761 CB ALA C 7 -1.437 2.968 5.034 1.00 0.00 C ATOM 0 H ALA C 7 -1.774 0.798 3.902 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.094 3.295 3.674 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.350 4.018 5.313 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.051 2.447 5.769 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.445 2.517 5.005 1.00 0.00 H new ATOM 767 N ALA C 8 -0.236 2.970 2.082 1.00 0.00 N ATOM 768 CA ALA C 8 0.628 3.604 1.093 1.00 0.00 C ATOM 769 C ALA C 8 -0.052 3.639 -0.271 1.00 0.00 C ATOM 770 O ALA C 8 0.168 4.557 -1.062 1.00 0.00 O ATOM 771 CB ALA C 8 1.945 2.843 0.990 1.00 0.00 C ATOM 0 H ALA C 8 0.019 2.011 2.320 1.00 0.00 H new ATOM 0 HA ALA C 8 0.824 4.628 1.412 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.585 3.322 0.249 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.445 2.847 1.959 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.748 1.814 0.688 1.00 0.00 H new ATOM 777 N PHE C 9 -0.876 2.630 -0.541 1.00 0.00 N ATOM 778 CA PHE C 9 -1.581 2.551 -1.813 1.00 0.00 C ATOM 779 C PHE C 9 -2.487 3.766 -2.002 1.00 0.00 C ATOM 780 O PHE C 9 -2.514 4.372 -3.072 1.00 0.00 O ATOM 781 CB PHE C 9 -2.420 1.268 -1.867 1.00 0.00 C ATOM 782 CG PHE C 9 -3.083 1.152 -3.225 1.00 0.00 C ATOM 783 CD1 PHE C 9 -2.312 0.862 -4.354 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.470 1.334 -3.350 1.00 0.00 C ATOM 785 CE1 PHE C 9 -2.922 0.753 -5.610 1.00 0.00 C ATOM 786 CE2 PHE C 9 -5.079 1.225 -4.606 1.00 0.00 C ATOM 787 CZ PHE C 9 -4.306 0.935 -5.735 1.00 0.00 C ATOM 0 H PHE C 9 -1.070 1.861 0.101 1.00 0.00 H new ATOM 0 HA PHE C 9 -0.844 2.536 -2.616 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.787 0.399 -1.684 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.176 1.282 -1.082 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -1.245 0.722 -4.258 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -5.066 1.558 -2.478 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -2.326 0.529 -6.482 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -6.146 1.365 -4.703 1.00 0.00 H new ATOM 0 HZ PHE C 9 -4.776 0.851 -6.704 1.00 0.00 H new ATOM 797 N ILE C 10 -3.223 4.118 -0.956 1.00 0.00 N ATOM 798 CA ILE C 10 -4.123 5.266 -1.020 1.00 0.00 C ATOM 799 C ILE C 10 -3.331 6.572 -1.037 1.00 0.00 C ATOM 800 O ILE C 10 -3.529 7.418 -1.910 1.00 0.00 O ATOM 801 CB ILE C 10 -5.064 5.256 0.183 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.793 3.906 0.252 1.00 0.00 C ATOM 803 CG2 ILE C 10 -6.101 6.383 0.044 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.596 3.805 1.568 1.00 0.00 C ATOM 0 H ILE C 10 -3.217 3.631 -0.060 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.704 5.196 -1.939 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.482 5.408 1.092 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.463 3.801 -0.601 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.072 3.091 0.193 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.769 6.371 0.905 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.589 7.344 -0.005 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.680 6.234 -0.867 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.110 2.844 1.608 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -5.917 3.889 2.416 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.329 4.610 1.610 1.00 0.00 H new ATOM 816 N GLU C 11 -2.440 6.728 -0.069 1.00 0.00 N ATOM 817 CA GLU C 11 -1.623 7.937 0.021 1.00 0.00 C ATOM 818 C GLU C 11 -0.769 8.105 -1.233 1.00 0.00 C ATOM 819 O GLU C 11 -0.241 9.186 -1.496 1.00 0.00 O ATOM 820 CB GLU C 11 -0.713 7.864 1.265 1.00 0.00 C ATOM 821 CG GLU C 11 -1.520 8.239 2.523 1.00 0.00 C ATOM 822 CD GLU C 11 -2.829 7.450 2.564 1.00 0.00 C ATOM 823 OE1 GLU C 11 -3.742 7.820 1.843 1.00 0.00 O ATOM 824 OE2 GLU C 11 -2.896 6.490 3.311 1.00 0.00 O ATOM 0 H GLU C 11 -2.262 6.040 0.662 1.00 0.00 H new ATOM 0 HA GLU C 11 -2.287 8.797 0.107 1.00 0.00 H new ATOM 0 HB2 GLU C 11 -0.304 6.859 1.370 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.133 8.542 1.149 1.00 0.00 H new ATOM 0 HG2 GLU C 11 -0.932 8.030 3.417 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -1.731 9.308 2.523 1.00 0.00 H new ATOM 869 N THR C 15 -4.164 9.140 -9.011 1.00 0.00 N ATOM 870 CA THR C 15 -3.616 9.405 -10.345 1.00 0.00 C ATOM 871 C THR C 15 -2.233 8.765 -10.495 1.00 0.00 C ATOM 872 O THR C 15 -1.742 8.577 -11.605 1.00 0.00 O ATOM 873 CB THR C 15 -3.513 10.924 -10.574 1.00 0.00 C ATOM 874 OG1 THR C 15 -4.683 11.558 -10.067 1.00 0.00 O ATOM 875 CG2 THR C 15 -3.384 11.212 -12.070 1.00 0.00 C ATOM 0 HA THR C 15 -4.284 8.970 -11.088 1.00 0.00 H new ATOM 0 HB THR C 15 -2.635 11.310 -10.057 1.00 0.00 H new ATOM 0 HG1 THR C 15 -5.071 11.007 -9.355 1.00 0.00 H new ATOM 0 HG21 THR C 15 -3.311 12.288 -12.228 1.00 0.00 H new ATOM 0 HG22 THR C 15 -2.488 10.727 -12.458 1.00 0.00 H new ATOM 0 HG23 THR C 15 -4.260 10.827 -12.592 1.00 0.00 H new ATOM 883 N GLY C 16 -1.619 8.433 -9.369 1.00 0.00 N ATOM 884 CA GLY C 16 -0.298 7.814 -9.382 1.00 0.00 C ATOM 885 C GLY C 16 -0.349 6.433 -10.020 1.00 0.00 C ATOM 886 O GLY C 16 0.543 6.058 -10.783 1.00 0.00 O ATOM 0 H GLY C 16 -2.010 8.580 -8.438 1.00 0.00 H new ATOM 0 HA2 GLY C 16 0.399 8.447 -9.932 1.00 0.00 H new ATOM 0 HA3 GLY C 16 0.080 7.734 -8.363 1.00 0.00 H new ATOM 890 N MET C 17 -1.393 5.681 -9.702 1.00 0.00 N ATOM 891 CA MET C 17 -1.553 4.337 -10.248 1.00 0.00 C ATOM 892 C MET C 17 -1.617 4.375 -11.772 1.00 0.00 C ATOM 893 O MET C 17 -0.942 3.599 -12.447 1.00 0.00 O ATOM 894 CB MET C 17 -2.831 3.700 -9.696 1.00 0.00 C ATOM 895 CG MET C 17 -2.949 2.259 -10.209 1.00 0.00 C ATOM 896 SD MET C 17 -4.369 1.453 -9.425 1.00 0.00 S ATOM 897 CE MET C 17 -5.620 1.971 -10.631 1.00 0.00 C ATOM 0 H MET C 17 -2.140 5.975 -9.072 1.00 0.00 H new ATOM 0 HA MET C 17 -0.690 3.741 -9.951 1.00 0.00 H new ATOM 0 HB2 MET C 17 -2.813 3.709 -8.606 1.00 0.00 H new ATOM 0 HB3 MET C 17 -3.701 4.279 -10.005 1.00 0.00 H new ATOM 0 HG2 MET C 17 -3.068 2.256 -11.292 1.00 0.00 H new ATOM 0 HG3 MET C 17 -2.036 1.707 -9.987 1.00 0.00 H new ATOM 0 HE1 MET C 17 -6.593 1.577 -10.338 1.00 0.00 H new ATOM 0 HE2 MET C 17 -5.665 3.060 -10.664 1.00 0.00 H new ATOM 0 HE3 MET C 17 -5.355 1.588 -11.617 1.00 0.00 H new ATOM 907 N ILE C 18 -2.430 5.273 -12.305 1.00 0.00 N ATOM 908 CA ILE C 18 -2.569 5.389 -13.752 1.00 0.00 C ATOM 909 C ILE C 18 -1.242 5.790 -14.384 1.00 0.00 C ATOM 910 O ILE C 18 -0.814 5.201 -15.383 1.00 0.00 O ATOM 911 CB ILE C 18 -3.635 6.427 -14.091 1.00 0.00 C ATOM 912 CG1 ILE C 18 -4.932 6.082 -13.344 1.00 0.00 C ATOM 913 CG2 ILE C 18 -3.904 6.421 -15.602 1.00 0.00 C ATOM 914 CD1 ILE C 18 -6.021 7.121 -13.676 1.00 0.00 C ATOM 0 H ILE C 18 -2.999 5.926 -11.767 1.00 0.00 H new ATOM 0 HA ILE C 18 -2.869 4.420 -14.151 1.00 0.00 H new ATOM 0 HB ILE C 18 -3.286 7.415 -13.791 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -5.270 5.085 -13.626 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -4.749 6.064 -12.270 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -4.666 7.164 -15.839 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -2.985 6.661 -16.136 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -4.253 5.434 -15.906 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -6.938 6.870 -13.143 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -5.684 8.112 -13.371 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -6.213 7.117 -14.749 1.00 0.00 H new ATOM 926 N ASP C 19 -0.588 6.792 -13.797 1.00 0.00 N ATOM 927 CA ASP C 19 0.688 7.259 -14.312 1.00 0.00 C ATOM 928 C ASP C 19 1.703 6.126 -14.314 1.00 0.00 C ATOM 929 O ASP C 19 2.417 5.922 -15.295 1.00 0.00 O ATOM 930 CB ASP C 19 1.207 8.411 -13.447 1.00 0.00 C ATOM 931 CG ASP C 19 2.448 9.024 -14.083 1.00 0.00 C ATOM 932 OD1 ASP C 19 2.322 9.598 -15.151 1.00 0.00 O ATOM 933 OD2 ASP C 19 3.511 8.910 -13.491 1.00 0.00 O ATOM 0 H ASP C 19 -0.922 7.289 -12.971 1.00 0.00 H new ATOM 0 HA ASP C 19 0.545 7.609 -15.335 1.00 0.00 H new ATOM 0 HB2 ASP C 19 0.433 9.170 -13.336 1.00 0.00 H new ATOM 0 HB3 ASP C 19 1.443 8.048 -12.447 1.00 0.00 H new ATOM 938 N GLY C 20 1.763 5.391 -13.211 1.00 0.00 N ATOM 939 CA GLY C 20 2.695 4.284 -13.099 1.00 0.00 C ATOM 940 C GLY C 20 2.479 3.274 -14.211 1.00 0.00 C ATOM 941 O GLY C 20 3.435 2.733 -14.767 1.00 0.00 O ATOM 0 H GLY C 20 1.180 5.542 -12.388 1.00 0.00 H new ATOM 0 HA2 GLY C 20 3.717 4.660 -13.138 1.00 0.00 H new ATOM 0 HA3 GLY C 20 2.571 3.797 -12.132 1.00 0.00 H new ATOM 945 N TRP C 21 1.213 3.017 -14.530 1.00 0.00 N ATOM 946 CA TRP C 21 0.878 2.064 -15.577 1.00 0.00 C ATOM 947 C TRP C 21 1.563 2.450 -16.889 1.00 0.00 C ATOM 948 O TRP C 21 2.269 1.645 -17.492 1.00 0.00 O ATOM 949 CB TRP C 21 -0.659 2.029 -15.781 1.00 0.00 C ATOM 950 CG TRP C 21 -1.090 0.649 -16.176 1.00 0.00 C ATOM 951 CD1 TRP C 21 -0.353 -0.221 -16.906 1.00 0.00 C ATOM 952 CD2 TRP C 21 -2.336 -0.025 -15.874 1.00 0.00 C ATOM 953 NE1 TRP C 21 -1.073 -1.387 -17.066 1.00 0.00 N ATOM 954 CE2 TRP C 21 -2.305 -1.314 -16.447 1.00 0.00 C ATOM 955 CE3 TRP C 21 -3.488 0.357 -15.159 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -3.367 -2.195 -16.320 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -4.569 -0.535 -15.030 1.00 0.00 C ATOM 958 CH2 TRP C 21 -4.504 -1.811 -15.611 1.00 0.00 C ATOM 0 H TRP C 21 0.409 3.454 -14.080 1.00 0.00 H new ATOM 0 HA TRP C 21 1.227 1.076 -15.276 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -1.163 2.328 -14.862 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -0.949 2.744 -16.551 1.00 0.00 H new ATOM 0 HD1 TRP C 21 0.636 -0.033 -17.298 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -0.737 -2.202 -17.578 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -3.542 1.337 -14.709 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -3.314 -3.176 -16.769 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -5.451 -0.237 -14.482 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -5.334 -2.494 -15.509 1.00 0.00 H new ATOM 969 N TYR C 22 1.354 3.689 -17.317 1.00 0.00 N ATOM 970 CA TYR C 22 1.961 4.168 -18.554 1.00 0.00 C ATOM 971 C TYR C 22 3.478 4.213 -18.418 1.00 0.00 C ATOM 972 O TYR C 22 4.203 4.062 -19.400 1.00 0.00 O ATOM 973 CB TYR C 22 1.430 5.567 -18.891 1.00 0.00 C ATOM 974 CG TYR C 22 0.006 5.460 -19.407 1.00 0.00 C ATOM 975 CD1 TYR C 22 -0.235 4.939 -20.684 1.00 0.00 C ATOM 976 CD2 TYR C 22 -1.068 5.882 -18.607 1.00 0.00 C ATOM 977 CE1 TYR C 22 -1.546 4.838 -21.162 1.00 0.00 C ATOM 978 CE2 TYR C 22 -2.377 5.782 -19.088 1.00 0.00 C ATOM 979 CZ TYR C 22 -2.617 5.260 -20.365 1.00 0.00 C ATOM 980 OH TYR C 22 -3.908 5.160 -20.838 1.00 0.00 O ATOM 0 H TYR C 22 0.775 4.375 -16.832 1.00 0.00 H new ATOM 0 HA TYR C 22 1.699 3.480 -19.358 1.00 0.00 H new ATOM 0 HB2 TYR C 22 1.460 6.202 -18.005 1.00 0.00 H new ATOM 0 HB3 TYR C 22 2.065 6.037 -19.642 1.00 0.00 H new ATOM 0 HD1 TYR C 22 0.591 4.615 -21.300 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -0.883 6.283 -17.621 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -1.732 4.434 -22.146 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -3.204 6.108 -18.474 1.00 0.00 H new ATOM 0 HH TYR C 22 -4.532 5.495 -20.160 1.00 0.00 H new