USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=5 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= 0.0328 USER MOD Single : A 17 MET CE :methyl 179:sc= 0 (180deg=-0.000948) USER MOD Single : C 15 THR OG1 : rot 24:sc= 0.199 USER MOD Single : C 17 MET CE :methyl 157:sc= -0.168 (180deg=-1.23) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 16.021 -5.455 5.755 1.00 0.00 N ATOM 11 CA LEU A 2 14.770 -5.484 4.997 1.00 0.00 C ATOM 12 C LEU A 2 14.078 -4.126 5.086 1.00 0.00 C ATOM 13 O LEU A 2 13.624 -3.584 4.078 1.00 0.00 O ATOM 14 CB LEU A 2 13.835 -6.574 5.555 1.00 0.00 C ATOM 15 CG LEU A 2 12.532 -6.645 4.699 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.864 -7.167 3.277 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.506 -7.604 5.386 1.00 0.00 C ATOM 0 HA LEU A 2 14.998 -5.708 3.955 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.341 -7.540 5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.587 -6.356 6.594 1.00 0.00 H new ATOM 0 HG LEU A 2 12.099 -5.648 4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.950 -7.214 2.684 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.573 -6.492 2.798 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.302 -8.162 3.348 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.596 -7.653 4.787 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.939 -8.601 5.470 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.266 -7.228 6.381 1.00 0.00 H new ATOM 29 N PHE A 3 14.008 -3.576 6.298 1.00 0.00 N ATOM 30 CA PHE A 3 13.374 -2.275 6.501 1.00 0.00 C ATOM 31 C PHE A 3 14.173 -1.182 5.802 1.00 0.00 C ATOM 32 O PHE A 3 13.602 -0.306 5.153 1.00 0.00 O ATOM 33 CB PHE A 3 13.264 -1.962 7.998 1.00 0.00 C ATOM 34 CG PHE A 3 12.382 -2.990 8.672 1.00 0.00 C ATOM 35 CD1 PHE A 3 10.993 -2.817 8.693 1.00 0.00 C ATOM 36 CD2 PHE A 3 12.957 -4.117 9.277 1.00 0.00 C ATOM 37 CE1 PHE A 3 10.178 -3.768 9.319 1.00 0.00 C ATOM 38 CE2 PHE A 3 12.141 -5.069 9.902 1.00 0.00 C ATOM 39 CZ PHE A 3 10.752 -4.894 9.924 1.00 0.00 C ATOM 0 H PHE A 3 14.378 -4.006 7.146 1.00 0.00 H new ATOM 0 HA PHE A 3 12.372 -2.310 6.073 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.254 -1.964 8.453 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.850 -0.964 8.141 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.550 -1.950 8.226 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.029 -4.251 9.261 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.107 -3.634 9.336 1.00 0.00 H new ATOM 0 HE2 PHE A 3 12.583 -5.938 10.367 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.123 -5.627 10.407 1.00 0.00 H new ATOM 49 N GLY A 4 15.491 -1.234 5.934 1.00 0.00 N ATOM 50 CA GLY A 4 16.342 -0.238 5.303 1.00 0.00 C ATOM 51 C GLY A 4 16.108 -0.204 3.793 1.00 0.00 C ATOM 52 O GLY A 4 16.124 0.860 3.177 1.00 0.00 O ATOM 0 H GLY A 4 15.989 -1.947 6.466 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.138 0.744 5.730 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.388 -0.464 5.509 1.00 0.00 H new ATOM 56 N ALA A 5 15.891 -1.385 3.205 1.00 0.00 N ATOM 57 CA ALA A 5 15.654 -1.485 1.760 1.00 0.00 C ATOM 58 C ALA A 5 14.333 -0.806 1.380 1.00 0.00 C ATOM 59 O ALA A 5 14.266 -0.066 0.400 1.00 0.00 O ATOM 60 CB ALA A 5 15.611 -2.975 1.339 1.00 0.00 C ATOM 0 H ALA A 5 15.874 -2.276 3.700 1.00 0.00 H new ATOM 0 HA ALA A 5 16.468 -0.981 1.240 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.435 -3.045 0.266 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.562 -3.449 1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.806 -3.481 1.872 1.00 0.00 H new ATOM 66 N ILE A 6 13.292 -1.070 2.162 1.00 0.00 N ATOM 67 CA ILE A 6 11.983 -0.483 1.891 1.00 0.00 C ATOM 68 C ILE A 6 12.017 1.029 2.114 1.00 0.00 C ATOM 69 O ILE A 6 11.508 1.800 1.299 1.00 0.00 O ATOM 70 CB ILE A 6 10.924 -1.118 2.806 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.866 -2.629 2.543 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.552 -0.498 2.515 1.00 0.00 C ATOM 73 CD1 ILE A 6 10.004 -3.301 3.616 1.00 0.00 C ATOM 0 H ILE A 6 13.326 -1.679 2.979 1.00 0.00 H new ATOM 0 HA ILE A 6 11.725 -0.678 0.850 1.00 0.00 H new ATOM 0 HB ILE A 6 11.189 -0.936 3.848 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.450 -2.821 1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.872 -3.050 2.553 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.803 -0.950 3.165 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.592 0.576 2.699 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.285 -0.678 1.474 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.962 -4.374 3.430 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.439 -3.120 4.599 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.996 -2.888 3.584 1.00 0.00 H new ATOM 85 N ALA A 7 12.621 1.442 3.218 1.00 0.00 N ATOM 86 CA ALA A 7 12.719 2.862 3.540 1.00 0.00 C ATOM 87 C ALA A 7 13.604 3.580 2.524 1.00 0.00 C ATOM 88 O ALA A 7 13.260 4.660 2.035 1.00 0.00 O ATOM 89 CB ALA A 7 13.305 3.036 4.960 1.00 0.00 C ATOM 0 H ALA A 7 13.049 0.820 3.904 1.00 0.00 H new ATOM 0 HA ALA A 7 11.721 3.299 3.504 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.377 4.098 5.197 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.655 2.546 5.685 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.298 2.587 5.002 1.00 0.00 H new ATOM 95 N ALA A 8 14.736 2.979 2.214 1.00 0.00 N ATOM 96 CA ALA A 8 15.653 3.564 1.264 1.00 0.00 C ATOM 97 C ALA A 8 15.041 3.581 -0.127 1.00 0.00 C ATOM 98 O ALA A 8 15.337 4.460 -0.931 1.00 0.00 O ATOM 99 CB ALA A 8 16.955 2.780 1.244 1.00 0.00 C ATOM 0 H ALA A 8 15.040 2.088 2.607 1.00 0.00 H new ATOM 0 HA ALA A 8 15.857 4.590 1.569 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.639 3.229 0.524 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.407 2.800 2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.754 1.748 0.957 1.00 0.00 H new ATOM 105 N PHE A 9 14.174 2.607 -0.406 1.00 0.00 N ATOM 106 CA PHE A 9 13.523 2.531 -1.703 1.00 0.00 C ATOM 107 C PHE A 9 12.627 3.747 -1.917 1.00 0.00 C ATOM 108 O PHE A 9 12.578 4.304 -2.999 1.00 0.00 O ATOM 109 CB PHE A 9 12.688 1.237 -1.798 1.00 0.00 C ATOM 110 CG PHE A 9 11.871 1.240 -3.088 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.519 1.243 -4.332 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.468 1.236 -3.031 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.766 1.244 -5.515 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.719 1.237 -4.213 1.00 0.00 C ATOM 115 CZ PHE A 9 10.367 1.240 -5.455 1.00 0.00 C ATOM 0 H PHE A 9 13.911 1.868 0.246 1.00 0.00 H new ATOM 0 HA PHE A 9 14.288 2.519 -2.479 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.345 0.367 -1.775 1.00 0.00 H new ATOM 0 HB3 PHE A 9 12.024 1.158 -0.937 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.598 1.245 -4.379 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.967 1.232 -2.074 1.00 0.00 H new ATOM 0 HE1 PHE A 9 12.265 1.248 -6.473 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.640 1.235 -4.168 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.787 1.239 -6.366 1.00 0.00 H new ATOM 125 N ILE A 10 11.933 4.142 -0.879 1.00 0.00 N ATOM 126 CA ILE A 10 11.043 5.295 -0.959 1.00 0.00 C ATOM 127 C ILE A 10 11.837 6.609 -1.037 1.00 0.00 C ATOM 128 O ILE A 10 11.365 7.588 -1.612 1.00 0.00 O ATOM 129 CB ILE A 10 10.132 5.326 0.261 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.310 4.033 0.311 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.184 6.530 0.161 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.582 3.942 1.647 1.00 0.00 C ATOM 0 H ILE A 10 11.960 3.689 0.035 1.00 0.00 H new ATOM 0 HA ILE A 10 10.447 5.199 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 10 10.734 5.413 1.165 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.591 4.015 -0.508 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.963 3.170 0.181 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.532 6.553 1.034 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.767 7.450 0.120 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.579 6.443 -0.742 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.998 3.022 1.681 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.310 3.940 2.459 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.917 4.798 1.758 1.00 0.00 H new ATOM 144 N GLU A 11 13.033 6.634 -0.430 1.00 0.00 N ATOM 145 CA GLU A 11 13.867 7.859 -0.420 1.00 0.00 C ATOM 146 C GLU A 11 14.858 7.906 -1.601 1.00 0.00 C ATOM 147 O GLU A 11 14.924 8.898 -2.326 1.00 0.00 O ATOM 148 CB GLU A 11 14.666 7.910 0.903 1.00 0.00 C ATOM 149 CG GLU A 11 13.863 8.667 1.963 1.00 0.00 C ATOM 150 CD GLU A 11 12.511 7.998 2.168 1.00 0.00 C ATOM 151 OE1 GLU A 11 12.495 6.853 2.583 1.00 0.00 O ATOM 152 OE2 GLU A 11 11.508 8.641 1.905 1.00 0.00 O ATOM 0 H GLU A 11 13.445 5.837 0.055 1.00 0.00 H new ATOM 0 HA GLU A 11 13.198 8.715 -0.513 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.880 6.899 1.249 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.625 8.401 0.741 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.414 8.687 2.903 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.722 9.703 1.654 1.00 0.00 H new ATOM 159 N GLY A 12 15.635 6.836 -1.768 1.00 0.00 N ATOM 160 CA GLY A 12 16.639 6.779 -2.856 1.00 0.00 C ATOM 161 C GLY A 12 16.205 5.842 -3.955 1.00 0.00 C ATOM 162 O GLY A 12 17.027 5.175 -4.576 1.00 0.00 O ATOM 0 H GLY A 12 15.598 6.004 -1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.791 7.778 -3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.597 6.451 -2.453 1.00 0.00 H new ATOM 166 N GLY A 13 14.908 5.801 -4.197 1.00 0.00 N ATOM 167 CA GLY A 13 14.353 4.941 -5.240 1.00 0.00 C ATOM 168 C GLY A 13 15.061 3.587 -5.281 1.00 0.00 C ATOM 169 O GLY A 13 15.472 3.061 -4.254 1.00 0.00 O ATOM 0 H GLY A 13 14.215 6.351 -3.689 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.288 4.791 -5.062 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.448 5.433 -6.208 1.00 0.00 H new ATOM 173 N TRP A 14 15.195 3.034 -6.475 1.00 0.00 N ATOM 174 CA TRP A 14 15.848 1.737 -6.639 1.00 0.00 C ATOM 175 C TRP A 14 17.239 1.737 -5.999 1.00 0.00 C ATOM 176 O TRP A 14 17.567 0.856 -5.204 1.00 0.00 O ATOM 177 CB TRP A 14 15.971 1.404 -8.118 1.00 0.00 C ATOM 178 CG TRP A 14 16.551 0.045 -8.267 1.00 0.00 C ATOM 179 CD1 TRP A 14 17.868 -0.245 -8.215 1.00 0.00 C ATOM 180 CD2 TRP A 14 15.862 -1.212 -8.490 1.00 0.00 C ATOM 181 NE1 TRP A 14 18.031 -1.606 -8.391 1.00 0.00 N ATOM 182 CE2 TRP A 14 16.820 -2.245 -8.566 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.504 -1.553 -8.634 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.453 -3.567 -8.775 1.00 0.00 C ATOM 185 CZ3 TRP A 14 14.129 -2.894 -8.846 1.00 0.00 C ATOM 186 CH2 TRP A 14 15.108 -3.897 -8.916 1.00 0.00 C ATOM 0 H TRP A 14 14.864 3.456 -7.343 1.00 0.00 H new ATOM 0 HA TRP A 14 15.237 0.984 -6.141 1.00 0.00 H new ATOM 0 HB2 TRP A 14 14.992 1.449 -8.596 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.603 2.139 -8.617 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.664 0.469 -8.061 1.00 0.00 H new ATOM 0 HE1 TRP A 14 18.934 -2.080 -8.392 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.747 -0.784 -8.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.208 -4.337 -8.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.086 -3.151 -8.955 1.00 0.00 H new ATOM 0 HH2 TRP A 14 14.818 -4.924 -9.079 1.00 0.00 H new ATOM 197 N THR A 15 18.045 2.732 -6.348 1.00 0.00 N ATOM 198 CA THR A 15 19.400 2.844 -5.800 1.00 0.00 C ATOM 199 C THR A 15 19.374 2.739 -4.278 1.00 0.00 C ATOM 200 O THR A 15 20.272 2.154 -3.671 1.00 0.00 O ATOM 201 CB THR A 15 20.018 4.194 -6.217 1.00 0.00 C ATOM 202 OG1 THR A 15 19.728 4.439 -7.590 1.00 0.00 O ATOM 203 CG2 THR A 15 21.541 4.157 -6.015 1.00 0.00 C ATOM 0 H THR A 15 17.791 3.471 -7.003 1.00 0.00 H new ATOM 0 HA THR A 15 20.005 2.028 -6.195 1.00 0.00 H new ATOM 0 HB THR A 15 19.595 4.989 -5.603 1.00 0.00 H new ATOM 0 HG1 THR A 15 20.118 5.297 -7.859 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.971 5.114 -6.312 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.764 3.969 -4.965 1.00 0.00 H new ATOM 0 HG23 THR A 15 21.970 3.362 -6.625 1.00 0.00 H new ATOM 211 N GLY A 16 18.352 3.306 -3.675 1.00 0.00 N ATOM 212 CA GLY A 16 18.221 3.273 -2.227 1.00 0.00 C ATOM 213 C GLY A 16 17.985 1.848 -1.730 1.00 0.00 C ATOM 214 O GLY A 16 18.468 1.467 -0.667 1.00 0.00 O ATOM 0 H GLY A 16 17.599 3.795 -4.159 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.123 3.677 -1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.393 3.911 -1.919 1.00 0.00 H new ATOM 218 N MET A 17 17.242 1.066 -2.505 1.00 0.00 N ATOM 219 CA MET A 17 16.951 -0.316 -2.122 1.00 0.00 C ATOM 220 C MET A 17 18.235 -1.115 -1.987 1.00 0.00 C ATOM 221 O MET A 17 18.421 -1.846 -1.012 1.00 0.00 O ATOM 222 CB MET A 17 16.044 -0.974 -3.165 1.00 0.00 C ATOM 223 CG MET A 17 15.644 -2.374 -2.692 1.00 0.00 C ATOM 224 SD MET A 17 14.445 -3.087 -3.858 1.00 0.00 S ATOM 225 CE MET A 17 15.634 -3.723 -5.080 1.00 0.00 C ATOM 0 H MET A 17 16.833 1.358 -3.393 1.00 0.00 H new ATOM 0 HA MET A 17 16.441 -0.303 -1.159 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.154 -0.365 -3.323 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.561 -1.037 -4.123 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.525 -3.012 -2.624 1.00 0.00 H new ATOM 0 HG3 MET A 17 15.210 -2.322 -1.693 1.00 0.00 H new ATOM 0 HE1 MET A 17 15.096 -4.223 -5.885 1.00 0.00 H new ATOM 0 HE2 MET A 17 16.213 -2.895 -5.490 1.00 0.00 H new ATOM 0 HE3 MET A 17 16.307 -4.433 -4.598 1.00 0.00 H new ATOM 235 N ILE A 18 19.123 -0.974 -2.965 1.00 0.00 N ATOM 236 CA ILE A 18 20.388 -1.693 -2.936 1.00 0.00 C ATOM 237 C ILE A 18 21.222 -1.268 -1.737 1.00 0.00 C ATOM 238 O ILE A 18 21.696 -2.108 -0.973 1.00 0.00 O ATOM 239 CB ILE A 18 21.170 -1.426 -4.215 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.336 -1.868 -5.422 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.485 -2.217 -4.183 1.00 0.00 C ATOM 242 CD1 ILE A 18 21.034 -1.433 -6.710 1.00 0.00 C ATOM 0 H ILE A 18 18.991 -0.374 -3.779 1.00 0.00 H new ATOM 0 HA ILE A 18 20.172 -2.758 -2.856 1.00 0.00 H new ATOM 0 HB ILE A 18 21.389 -0.361 -4.294 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.208 -2.950 -5.413 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.340 -1.429 -5.370 1.00 0.00 H new ATOM 0 HG21 ILE A 18 23.046 -2.027 -5.098 1.00 0.00 H new ATOM 0 HG22 ILE A 18 23.077 -1.904 -3.323 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.267 -3.282 -4.106 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.441 -1.747 -7.569 1.00 0.00 H new ATOM 0 HD12 ILE A 18 21.139 -0.348 -6.719 1.00 0.00 H new ATOM 0 HD13 ILE A 18 22.021 -1.893 -6.762 1.00 0.00 H new ATOM 254 N ASP A 19 21.409 0.039 -1.579 1.00 0.00 N ATOM 255 CA ASP A 19 22.199 0.555 -0.471 1.00 0.00 C ATOM 256 C ASP A 19 21.574 0.170 0.864 1.00 0.00 C ATOM 257 O ASP A 19 22.272 -0.230 1.794 1.00 0.00 O ATOM 258 CB ASP A 19 22.301 2.080 -0.570 1.00 0.00 C ATOM 259 CG ASP A 19 23.292 2.605 0.464 1.00 0.00 C ATOM 260 OD1 ASP A 19 24.278 1.930 0.706 1.00 0.00 O ATOM 261 OD2 ASP A 19 23.050 3.675 0.997 1.00 0.00 O ATOM 0 H ASP A 19 21.027 0.753 -2.199 1.00 0.00 H new ATOM 0 HA ASP A 19 23.196 0.118 -0.528 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.622 2.367 -1.571 1.00 0.00 H new ATOM 0 HB3 ASP A 19 21.321 2.530 -0.408 1.00 0.00 H new ATOM 266 N GLY A 20 20.254 0.296 0.951 1.00 0.00 N ATOM 267 CA GLY A 20 19.546 -0.039 2.178 1.00 0.00 C ATOM 268 C GLY A 20 19.721 -1.512 2.529 1.00 0.00 C ATOM 269 O GLY A 20 19.872 -1.867 3.699 1.00 0.00 O ATOM 0 H GLY A 20 19.658 0.625 0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.917 0.579 2.996 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.486 0.187 2.063 1.00 0.00 H new ATOM 273 N TRP A 21 19.697 -2.369 1.511 1.00 0.00 N ATOM 274 CA TRP A 21 19.849 -3.806 1.732 1.00 0.00 C ATOM 275 C TRP A 21 21.222 -4.115 2.325 1.00 0.00 C ATOM 276 O TRP A 21 21.339 -4.891 3.274 1.00 0.00 O ATOM 277 CB TRP A 21 19.679 -4.560 0.410 1.00 0.00 C ATOM 278 CG TRP A 21 19.825 -6.030 0.648 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.851 -6.791 0.203 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.938 -6.924 1.377 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.648 -8.098 0.616 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.480 -8.228 1.342 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.721 -6.730 2.062 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.848 -9.301 1.958 1.00 0.00 C ATOM 285 CZ3 TRP A 21 17.077 -7.818 2.687 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.646 -9.100 2.632 1.00 0.00 C ATOM 0 H TRP A 21 19.575 -2.098 0.535 1.00 0.00 H new ATOM 0 HA TRP A 21 19.081 -4.130 2.435 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.700 -4.346 -0.019 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.423 -4.222 -0.311 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.690 -6.438 -0.378 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.283 -8.869 0.409 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.280 -5.745 2.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 19.287 -10.287 1.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 16.144 -7.664 3.209 1.00 0.00 H new ATOM 0 HH2 TRP A 21 17.151 -9.931 3.113 1.00 0.00 H new ATOM 365 N PHE B 3 34.156 -3.503 6.577 1.00 0.00 N ATOM 366 CA PHE B 3 33.425 -2.259 6.725 1.00 0.00 C ATOM 367 C PHE B 3 34.134 -1.133 5.984 1.00 0.00 C ATOM 368 O PHE B 3 33.491 -0.285 5.364 1.00 0.00 O ATOM 369 CB PHE B 3 33.297 -1.901 8.206 1.00 0.00 C ATOM 370 CG PHE B 3 32.464 -2.951 8.909 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.071 -2.938 8.784 1.00 0.00 C ATOM 372 CD2 PHE B 3 33.089 -3.938 9.686 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.300 -3.909 9.435 1.00 0.00 C ATOM 374 CE2 PHE B 3 32.318 -4.909 10.336 1.00 0.00 C ATOM 375 CZ PHE B 3 30.924 -4.895 10.211 1.00 0.00 C ATOM 0 HA PHE B 3 32.430 -2.389 6.298 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.285 -1.839 8.663 1.00 0.00 H new ATOM 0 HB3 PHE B 3 32.833 -0.921 8.315 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.590 -2.179 8.185 1.00 0.00 H new ATOM 0 HD2 PHE B 3 34.165 -3.949 9.783 1.00 0.00 H new ATOM 0 HE1 PHE B 3 29.224 -3.898 9.339 1.00 0.00 H new ATOM 0 HE2 PHE B 3 32.799 -5.669 10.934 1.00 0.00 H new ATOM 0 HZ PHE B 3 30.329 -5.644 10.713 1.00 0.00 H new ATOM 385 N GLY B 4 35.459 -1.128 6.051 1.00 0.00 N ATOM 386 CA GLY B 4 36.244 -0.100 5.381 1.00 0.00 C ATOM 387 C GLY B 4 36.025 -0.142 3.871 1.00 0.00 C ATOM 388 O GLY B 4 35.867 0.893 3.229 1.00 0.00 O ATOM 0 H GLY B 4 36.010 -1.820 6.559 1.00 0.00 H new ATOM 0 HA2 GLY B 4 35.967 0.882 5.765 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.302 -0.243 5.603 1.00 0.00 H new ATOM 392 N ALA B 5 36.018 -1.350 3.314 1.00 0.00 N ATOM 393 CA ALA B 5 35.818 -1.521 1.873 1.00 0.00 C ATOM 394 C ALA B 5 34.502 -0.900 1.430 1.00 0.00 C ATOM 395 O ALA B 5 34.462 -0.119 0.480 1.00 0.00 O ATOM 396 CB ALA B 5 35.821 -3.008 1.523 1.00 0.00 C ATOM 0 H ALA B 5 36.147 -2.220 3.831 1.00 0.00 H new ATOM 0 HA ALA B 5 36.633 -1.018 1.353 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.672 -3.130 0.450 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.777 -3.447 1.809 1.00 0.00 H new ATOM 0 HB3 ALA B 5 35.016 -3.510 2.060 1.00 0.00 H new ATOM 402 N ILE B 6 33.431 -1.248 2.122 1.00 0.00 N ATOM 403 CA ILE B 6 32.118 -0.715 1.788 1.00 0.00 C ATOM 404 C ILE B 6 32.088 0.797 1.996 1.00 0.00 C ATOM 405 O ILE B 6 31.555 1.545 1.162 1.00 0.00 O ATOM 406 CB ILE B 6 31.045 -1.381 2.663 1.00 0.00 C ATOM 407 CG1 ILE B 6 31.096 -2.910 2.461 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.658 -0.855 2.265 1.00 0.00 C ATOM 409 CD1 ILE B 6 30.152 -3.600 3.461 1.00 0.00 C ATOM 0 H ILE B 6 33.442 -1.892 2.913 1.00 0.00 H new ATOM 0 HA ILE B 6 31.912 -0.929 0.739 1.00 0.00 H new ATOM 0 HB ILE B 6 31.232 -1.146 3.711 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.806 -3.161 1.441 1.00 0.00 H new ATOM 0 HG13 ILE B 6 32.115 -3.271 2.601 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.897 -1.328 2.886 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.624 0.225 2.408 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.467 -1.088 1.217 1.00 0.00 H new ATOM 0 HD11 ILE B 6 30.192 -4.679 3.314 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.462 -3.361 4.478 1.00 0.00 H new ATOM 0 HD13 ILE B 6 29.132 -3.249 3.300 1.00 0.00 H new ATOM 421 N ALA B 7 32.663 1.244 3.103 1.00 0.00 N ATOM 422 CA ALA B 7 32.698 2.670 3.413 1.00 0.00 C ATOM 423 C ALA B 7 33.554 3.418 2.393 1.00 0.00 C ATOM 424 O ALA B 7 33.210 4.520 1.969 1.00 0.00 O ATOM 425 CB ALA B 7 33.265 2.885 4.827 1.00 0.00 C ATOM 0 H ALA B 7 33.109 0.646 3.799 1.00 0.00 H new ATOM 0 HA ALA B 7 31.681 3.060 3.369 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.288 3.951 5.051 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.633 2.375 5.554 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.276 2.481 4.879 1.00 0.00 H new ATOM 431 N ALA B 8 34.668 2.809 2.007 1.00 0.00 N ATOM 432 CA ALA B 8 35.566 3.422 1.040 1.00 0.00 C ATOM 433 C ALA B 8 34.883 3.546 -0.314 1.00 0.00 C ATOM 434 O ALA B 8 35.182 4.452 -1.089 1.00 0.00 O ATOM 435 CB ALA B 8 36.839 2.584 0.900 1.00 0.00 C ATOM 0 H ALA B 8 34.969 1.896 2.347 1.00 0.00 H new ATOM 0 HA ALA B 8 35.829 4.418 1.396 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.504 3.051 0.174 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.342 2.522 1.865 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.579 1.581 0.561 1.00 0.00 H new ATOM 441 N PHE B 9 33.967 2.629 -0.596 1.00 0.00 N ATOM 442 CA PHE B 9 33.254 2.651 -1.863 1.00 0.00 C ATOM 443 C PHE B 9 32.490 3.965 -2.012 1.00 0.00 C ATOM 444 O PHE B 9 32.531 4.603 -3.064 1.00 0.00 O ATOM 445 CB PHE B 9 32.281 1.466 -1.941 1.00 0.00 C ATOM 446 CG PHE B 9 31.760 1.326 -3.354 1.00 0.00 C ATOM 447 CD1 PHE B 9 32.481 0.584 -4.294 1.00 0.00 C ATOM 448 CD2 PHE B 9 30.555 1.938 -3.721 1.00 0.00 C ATOM 449 CE1 PHE B 9 32.000 0.452 -5.601 1.00 0.00 C ATOM 450 CE2 PHE B 9 30.073 1.805 -5.029 1.00 0.00 C ATOM 451 CZ PHE B 9 30.797 1.062 -5.968 1.00 0.00 C ATOM 0 H PHE B 9 33.703 1.868 0.030 1.00 0.00 H new ATOM 0 HA PHE B 9 33.977 2.569 -2.675 1.00 0.00 H new ATOM 0 HB2 PHE B 9 32.785 0.549 -1.636 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.451 1.618 -1.251 1.00 0.00 H new ATOM 0 HD1 PHE B 9 33.410 0.112 -4.011 1.00 0.00 H new ATOM 0 HD2 PHE B 9 29.998 2.512 -2.996 1.00 0.00 H new ATOM 0 HE1 PHE B 9 32.558 -0.121 -6.326 1.00 0.00 H new ATOM 0 HE2 PHE B 9 29.143 2.276 -5.313 1.00 0.00 H new ATOM 0 HZ PHE B 9 30.426 0.960 -6.977 1.00 0.00 H new ATOM 461 N ILE B 10 31.794 4.364 -0.950 1.00 0.00 N ATOM 462 CA ILE B 10 31.020 5.615 -0.972 1.00 0.00 C ATOM 463 C ILE B 10 31.917 6.819 -0.620 1.00 0.00 C ATOM 464 O ILE B 10 32.024 7.773 -1.392 1.00 0.00 O ATOM 465 CB ILE B 10 29.864 5.528 0.032 1.00 0.00 C ATOM 466 CG1 ILE B 10 29.088 4.223 -0.195 1.00 0.00 C ATOM 467 CG2 ILE B 10 28.920 6.721 -0.167 1.00 0.00 C ATOM 468 CD1 ILE B 10 28.032 4.061 0.894 1.00 0.00 C ATOM 0 H ILE B 10 31.746 3.850 -0.070 1.00 0.00 H new ATOM 0 HA ILE B 10 30.624 5.756 -1.977 1.00 0.00 H new ATOM 0 HB ILE B 10 30.263 5.545 1.046 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.614 4.236 -1.177 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.772 3.374 -0.182 1.00 0.00 H new ATOM 0 HG21 ILE B 10 28.099 6.658 0.547 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.469 7.649 -0.008 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.521 6.704 -1.181 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.482 3.134 0.732 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.517 4.029 1.870 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.342 4.904 0.860 1.00 0.00 H new ATOM 701 N PHE C 3 -1.151 -3.680 6.297 1.00 0.00 N ATOM 702 CA PHE C 3 -1.776 -2.391 6.556 1.00 0.00 C ATOM 703 C PHE C 3 -0.962 -1.264 5.933 1.00 0.00 C ATOM 704 O PHE C 3 -1.511 -0.357 5.309 1.00 0.00 O ATOM 705 CB PHE C 3 -1.895 -2.161 8.061 1.00 0.00 C ATOM 706 CG PHE C 3 -2.853 -3.173 8.651 1.00 0.00 C ATOM 707 CD1 PHE C 3 -4.233 -3.013 8.478 1.00 0.00 C ATOM 708 CD2 PHE C 3 -2.359 -4.272 9.368 1.00 0.00 C ATOM 709 CE1 PHE C 3 -5.119 -3.950 9.022 1.00 0.00 C ATOM 710 CE2 PHE C 3 -3.246 -5.208 9.912 1.00 0.00 C ATOM 711 CZ PHE C 3 -4.626 -5.048 9.739 1.00 0.00 C ATOM 0 HA PHE C 3 -2.770 -2.397 6.109 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -0.916 -2.253 8.532 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -2.250 -1.150 8.258 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.614 -2.167 7.925 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -1.294 -4.396 9.500 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -6.184 -3.826 8.889 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -2.866 -6.054 10.465 1.00 0.00 H new ATOM 0 HZ PHE C 3 -5.310 -5.771 10.158 1.00 0.00 H new ATOM 721 N GLY C 4 0.351 -1.332 6.107 1.00 0.00 N ATOM 722 CA GLY C 4 1.238 -0.315 5.559 1.00 0.00 C ATOM 723 C GLY C 4 1.108 -0.237 4.044 1.00 0.00 C ATOM 724 O GLY C 4 1.132 0.848 3.465 1.00 0.00 O ATOM 0 H GLY C 4 0.823 -2.076 6.620 1.00 0.00 H new ATOM 0 HA2 GLY C 4 1.001 0.654 5.998 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.269 -0.544 5.828 1.00 0.00 H new ATOM 728 N ALA C 5 0.970 -1.394 3.404 1.00 0.00 N ATOM 729 CA ALA C 5 0.837 -1.439 1.950 1.00 0.00 C ATOM 730 C ALA C 5 -0.463 -0.773 1.507 1.00 0.00 C ATOM 731 O ALA C 5 -0.470 0.034 0.580 1.00 0.00 O ATOM 732 CB ALA C 5 0.872 -2.908 1.460 1.00 0.00 C ATOM 0 H ALA C 5 0.947 -2.305 3.863 1.00 0.00 H new ATOM 0 HA ALA C 5 1.672 -0.894 1.510 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.772 -2.932 0.375 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.819 -3.365 1.748 1.00 0.00 H new ATOM 0 HB3 ALA C 5 0.050 -3.462 1.912 1.00 0.00 H new ATOM 738 N ILE C 6 -1.554 -1.111 2.171 1.00 0.00 N ATOM 739 CA ILE C 6 -2.843 -0.533 1.829 1.00 0.00 C ATOM 740 C ILE C 6 -2.804 0.979 2.015 1.00 0.00 C ATOM 741 O ILE C 6 -3.284 1.738 1.165 1.00 0.00 O ATOM 742 CB ILE C 6 -3.943 -1.143 2.715 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.130 -2.624 2.344 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.268 -0.386 2.496 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.004 -3.316 3.399 1.00 0.00 C ATOM 0 H ILE C 6 -1.575 -1.777 2.944 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.064 -0.755 0.785 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.652 -1.061 3.762 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.595 -2.707 1.362 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.160 -3.118 2.280 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.044 -0.821 3.125 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.135 0.664 2.758 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.563 -0.464 1.450 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.134 -4.365 3.133 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.521 -3.246 4.374 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -5.978 -2.829 3.441 1.00 0.00 H new ATOM 757 N ALA C 7 -2.234 1.409 3.121 1.00 0.00 N ATOM 758 CA ALA C 7 -2.135 2.833 3.409 1.00 0.00 C ATOM 759 C ALA C 7 -1.274 3.530 2.351 1.00 0.00 C ATOM 760 O ALA C 7 -1.597 4.625 1.900 1.00 0.00 O ATOM 761 CB ALA C 7 -1.528 3.051 4.818 1.00 0.00 C ATOM 0 H ALA C 7 -1.833 0.801 3.835 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.136 3.265 3.385 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.459 4.119 5.023 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.165 2.579 5.566 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.533 2.608 4.858 1.00 0.00 H new ATOM 767 N ALA C 8 -0.180 2.884 1.964 1.00 0.00 N ATOM 768 CA ALA C 8 0.711 3.452 0.961 1.00 0.00 C ATOM 769 C ALA C 8 0.007 3.538 -0.398 1.00 0.00 C ATOM 770 O ALA C 8 0.344 4.378 -1.231 1.00 0.00 O ATOM 771 CB ALA C 8 1.984 2.589 0.840 1.00 0.00 C ATOM 0 H ALA C 8 0.109 1.975 2.326 1.00 0.00 H new ATOM 0 HA ALA C 8 0.988 4.459 1.273 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.645 3.020 0.088 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.497 2.561 1.801 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.710 1.576 0.545 1.00 0.00 H new ATOM 777 N PHE C 9 -0.973 2.664 -0.609 1.00 0.00 N ATOM 778 CA PHE C 9 -1.719 2.650 -1.862 1.00 0.00 C ATOM 779 C PHE C 9 -2.592 3.901 -1.986 1.00 0.00 C ATOM 780 O PHE C 9 -2.676 4.510 -3.052 1.00 0.00 O ATOM 781 CB PHE C 9 -2.610 1.398 -1.922 1.00 0.00 C ATOM 782 CG PHE C 9 -3.053 1.159 -3.355 1.00 0.00 C ATOM 783 CD1 PHE C 9 -2.127 0.716 -4.308 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.387 1.384 -3.727 1.00 0.00 C ATOM 785 CE1 PHE C 9 -2.531 0.497 -5.629 1.00 0.00 C ATOM 786 CE2 PHE C 9 -4.790 1.164 -5.048 1.00 0.00 C ATOM 787 CZ PHE C 9 -3.863 0.720 -6.000 1.00 0.00 C ATOM 0 H PHE C 9 -1.267 1.960 0.068 1.00 0.00 H new ATOM 0 HA PHE C 9 -1.007 2.636 -2.687 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -2.063 0.532 -1.550 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.480 1.527 -1.278 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -1.100 0.543 -4.022 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -5.102 1.727 -2.994 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -1.816 0.156 -6.363 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -5.817 1.337 -5.335 1.00 0.00 H new ATOM 0 HZ PHE C 9 -4.175 0.550 -7.020 1.00 0.00 H new ATOM 797 N ILE C 10 -3.245 4.271 -0.881 1.00 0.00 N ATOM 798 CA ILE C 10 -4.118 5.450 -0.872 1.00 0.00 C ATOM 799 C ILE C 10 -3.296 6.739 -0.823 1.00 0.00 C ATOM 800 O ILE C 10 -3.627 7.722 -1.486 1.00 0.00 O ATOM 801 CB ILE C 10 -5.061 5.396 0.333 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.752 4.017 0.377 1.00 0.00 C ATOM 803 CG2 ILE C 10 -6.130 6.503 0.203 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.695 3.946 1.586 1.00 0.00 C ATOM 0 H ILE C 10 -3.188 3.778 0.010 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.703 5.446 -1.792 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.491 5.550 1.249 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.312 3.851 -0.543 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.004 3.227 0.441 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.801 6.464 1.061 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.642 7.477 0.168 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.702 6.350 -0.712 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.180 2.970 1.612 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -6.123 4.092 2.502 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.452 4.726 1.503 1.00 0.00 H new ATOM 816 N GLU C 11 -2.237 6.731 -0.026 1.00 0.00 N ATOM 817 CA GLU C 11 -1.389 7.910 0.105 1.00 0.00 C ATOM 818 C GLU C 11 -0.896 8.373 -1.272 1.00 0.00 C ATOM 819 O GLU C 11 -0.580 9.547 -1.463 1.00 0.00 O ATOM 820 CB GLU C 11 -0.177 7.594 1.031 1.00 0.00 C ATOM 821 CG GLU C 11 -0.342 8.330 2.376 1.00 0.00 C ATOM 822 CD GLU C 11 -1.608 7.853 3.081 1.00 0.00 C ATOM 823 OE1 GLU C 11 -2.076 6.778 2.752 1.00 0.00 O ATOM 824 OE2 GLU C 11 -2.090 8.571 3.942 1.00 0.00 O ATOM 0 H GLU C 11 -1.945 5.931 0.535 1.00 0.00 H new ATOM 0 HA GLU C 11 -1.976 8.714 0.550 1.00 0.00 H new ATOM 0 HB2 GLU C 11 -0.107 6.519 1.200 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.751 7.902 0.549 1.00 0.00 H new ATOM 0 HG2 GLU C 11 0.527 8.148 3.008 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -0.393 9.406 2.207 1.00 0.00 H new ATOM 869 N THR C 15 -6.720 9.992 -6.989 1.00 0.00 N ATOM 870 CA THR C 15 -6.833 10.604 -8.319 1.00 0.00 C ATOM 871 C THR C 15 -5.601 10.288 -9.172 1.00 0.00 C ATOM 872 O THR C 15 -5.637 10.395 -10.399 1.00 0.00 O ATOM 873 CB THR C 15 -6.993 12.127 -8.177 1.00 0.00 C ATOM 874 OG1 THR C 15 -8.065 12.406 -7.283 1.00 0.00 O ATOM 875 CG2 THR C 15 -7.292 12.751 -9.546 1.00 0.00 C ATOM 0 HA THR C 15 -7.710 10.190 -8.817 1.00 0.00 H new ATOM 0 HB THR C 15 -6.068 12.552 -7.786 1.00 0.00 H new ATOM 0 HG1 THR C 15 -8.206 11.637 -6.692 1.00 0.00 H new ATOM 0 HG21 THR C 15 -7.404 13.830 -9.437 1.00 0.00 H new ATOM 0 HG22 THR C 15 -6.470 12.538 -10.230 1.00 0.00 H new ATOM 0 HG23 THR C 15 -8.214 12.329 -9.945 1.00 0.00 H new ATOM 883 N GLY C 16 -4.514 9.897 -8.511 1.00 0.00 N ATOM 884 CA GLY C 16 -3.278 9.565 -9.218 1.00 0.00 C ATOM 885 C GLY C 16 -3.437 8.280 -10.021 1.00 0.00 C ATOM 886 O GLY C 16 -2.976 8.183 -11.158 1.00 0.00 O ATOM 0 H GLY C 16 -4.463 9.803 -7.497 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -3.005 10.383 -9.884 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -2.464 9.452 -8.502 1.00 0.00 H new ATOM 890 N MET C 17 -4.087 7.293 -9.419 1.00 0.00 N ATOM 891 CA MET C 17 -4.298 6.012 -10.085 1.00 0.00 C ATOM 892 C MET C 17 -5.109 6.198 -11.368 1.00 0.00 C ATOM 893 O MET C 17 -4.794 5.608 -12.400 1.00 0.00 O ATOM 894 CB MET C 17 -5.028 5.047 -9.143 1.00 0.00 C ATOM 895 CG MET C 17 -5.276 3.715 -9.858 1.00 0.00 C ATOM 896 SD MET C 17 -5.910 2.499 -8.669 1.00 0.00 S ATOM 897 CE MET C 17 -7.448 3.364 -8.247 1.00 0.00 C ATOM 0 H MET C 17 -4.475 7.352 -8.478 1.00 0.00 H new ATOM 0 HA MET C 17 -3.326 5.594 -10.346 1.00 0.00 H new ATOM 0 HB2 MET C 17 -4.434 4.883 -8.244 1.00 0.00 H new ATOM 0 HB3 MET C 17 -5.976 5.482 -8.825 1.00 0.00 H new ATOM 0 HG2 MET C 17 -5.991 3.853 -10.669 1.00 0.00 H new ATOM 0 HG3 MET C 17 -4.351 3.353 -10.306 1.00 0.00 H new ATOM 0 HE1 MET C 17 -8.175 2.648 -7.864 1.00 0.00 H new ATOM 0 HE2 MET C 17 -7.245 4.117 -7.486 1.00 0.00 H new ATOM 0 HE3 MET C 17 -7.850 3.847 -9.138 1.00 0.00 H new ATOM 907 N ILE C 18 -6.147 7.021 -11.297 1.00 0.00 N ATOM 908 CA ILE C 18 -6.988 7.272 -12.466 1.00 0.00 C ATOM 909 C ILE C 18 -6.160 7.881 -13.596 1.00 0.00 C ATOM 910 O ILE C 18 -6.237 7.441 -14.744 1.00 0.00 O ATOM 911 CB ILE C 18 -8.127 8.220 -12.093 1.00 0.00 C ATOM 912 CG1 ILE C 18 -8.925 7.619 -10.927 1.00 0.00 C ATOM 913 CG2 ILE C 18 -9.054 8.415 -13.305 1.00 0.00 C ATOM 914 CD1 ILE C 18 -10.029 8.588 -10.504 1.00 0.00 C ATOM 0 H ILE C 18 -6.427 7.522 -10.454 1.00 0.00 H new ATOM 0 HA ILE C 18 -7.404 6.324 -12.806 1.00 0.00 H new ATOM 0 HB ILE C 18 -7.716 9.185 -11.796 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -9.360 6.665 -11.225 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -8.262 7.418 -10.085 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -9.866 9.091 -13.037 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -8.486 8.840 -14.133 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -9.468 7.452 -13.605 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -10.593 8.158 -9.676 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -9.584 9.531 -10.188 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -10.699 8.766 -11.345 1.00 0.00 H new ATOM 926 N ASP C 19 -5.372 8.895 -13.261 1.00 0.00 N ATOM 927 CA ASP C 19 -4.532 9.563 -14.250 1.00 0.00 C ATOM 928 C ASP C 19 -3.608 8.562 -14.934 1.00 0.00 C ATOM 929 O ASP C 19 -3.493 8.542 -16.158 1.00 0.00 O ATOM 930 CB ASP C 19 -3.692 10.646 -13.572 1.00 0.00 C ATOM 931 CG ASP C 19 -2.809 11.342 -14.603 1.00 0.00 C ATOM 932 OD1 ASP C 19 -1.950 10.679 -15.161 1.00 0.00 O ATOM 933 OD2 ASP C 19 -3.004 12.526 -14.820 1.00 0.00 O ATOM 0 H ASP C 19 -5.296 9.272 -12.316 1.00 0.00 H new ATOM 0 HA ASP C 19 -5.179 10.016 -15.001 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -4.344 11.374 -13.088 1.00 0.00 H new ATOM 0 HB3 ASP C 19 -3.074 10.203 -12.791 1.00 0.00 H new ATOM 938 N GLY C 20 -2.948 7.735 -14.134 1.00 0.00 N ATOM 939 CA GLY C 20 -2.032 6.736 -14.669 1.00 0.00 C ATOM 940 C GLY C 20 -2.783 5.656 -15.435 1.00 0.00 C ATOM 941 O GLY C 20 -2.193 4.919 -16.225 1.00 0.00 O ATOM 0 H GLY C 20 -3.029 7.736 -13.117 1.00 0.00 H new ATOM 0 HA2 GLY C 20 -1.309 7.217 -15.328 1.00 0.00 H new ATOM 0 HA3 GLY C 20 -1.468 6.282 -13.854 1.00 0.00 H new ATOM 945 N TRP C 21 -4.087 5.562 -15.198 1.00 0.00 N ATOM 946 CA TRP C 21 -4.905 4.563 -15.876 1.00 0.00 C ATOM 947 C TRP C 21 -5.125 4.965 -17.342 1.00 0.00 C ATOM 948 O TRP C 21 -5.034 4.136 -18.245 1.00 0.00 O ATOM 949 CB TRP C 21 -6.271 4.419 -15.151 1.00 0.00 C ATOM 950 CG TRP C 21 -6.770 2.997 -15.252 1.00 0.00 C ATOM 951 CD1 TRP C 21 -6.490 2.138 -16.264 1.00 0.00 C ATOM 952 CD2 TRP C 21 -7.621 2.272 -14.328 1.00 0.00 C ATOM 953 NE1 TRP C 21 -7.117 0.934 -16.011 1.00 0.00 N ATOM 954 CE2 TRP C 21 -7.828 0.969 -14.829 1.00 0.00 C ATOM 955 CE3 TRP C 21 -8.231 2.619 -13.108 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -8.606 0.042 -14.153 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -9.023 1.679 -12.419 1.00 0.00 C ATOM 958 CH2 TRP C 21 -9.207 0.391 -12.946 1.00 0.00 C ATOM 0 H TRP C 21 -4.597 6.160 -14.547 1.00 0.00 H new ATOM 0 HA TRP C 21 -4.387 3.604 -15.850 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -6.166 4.701 -14.103 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -6.999 5.099 -15.593 1.00 0.00 H new ATOM 0 HD1 TRP C 21 -5.878 2.359 -17.126 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -7.061 0.119 -16.622 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -8.092 3.609 -12.699 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -8.746 -0.948 -14.561 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -9.489 1.950 -11.483 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -9.814 -0.328 -12.416 1.00 0.00 H new ATOM 969 N TYR C 22 -5.412 6.245 -17.560 1.00 0.00 N ATOM 970 CA TYR C 22 -5.640 6.751 -18.912 1.00 0.00 C ATOM 971 C TYR C 22 -4.311 7.005 -19.620 1.00 0.00 C ATOM 972 O TYR C 22 -4.237 6.980 -20.849 1.00 0.00 O ATOM 973 CB TYR C 22 -6.451 8.055 -18.851 1.00 0.00 C ATOM 974 CG TYR C 22 -7.895 7.737 -18.506 1.00 0.00 C ATOM 975 CD1 TYR C 22 -8.740 7.189 -19.478 1.00 0.00 C ATOM 976 CD2 TYR C 22 -8.384 7.992 -17.216 1.00 0.00 C ATOM 977 CE1 TYR C 22 -10.073 6.893 -19.164 1.00 0.00 C ATOM 978 CE2 TYR C 22 -9.718 7.696 -16.902 1.00 0.00 C ATOM 979 CZ TYR C 22 -10.561 7.147 -17.876 1.00 0.00 C ATOM 980 OH TYR C 22 -11.874 6.856 -17.566 1.00 0.00 O ATOM 0 H TYR C 22 -5.492 6.947 -16.825 1.00 0.00 H new ATOM 0 HA TYR C 22 -6.199 6.002 -19.473 1.00 0.00 H new ATOM 0 HB2 TYR C 22 -6.026 8.725 -18.104 1.00 0.00 H new ATOM 0 HB3 TYR C 22 -6.400 8.573 -19.809 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -8.364 6.994 -20.471 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -7.733 8.416 -16.465 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -10.724 6.469 -19.915 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -10.095 7.891 -15.909 1.00 0.00 H new ATOM 0 HH TYR C 22 -12.049 7.092 -16.631 1.00 0.00 H new