USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 299 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -143:sc= 0.547 (180deg=0.000793) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc=-0.00279 K(o=-0.0028,f=-1.2) USER MOD Single : A 23 GLN : amide:sc= -0.21 K(o=-0.21,f=-3.1!) USER MOD Single : A 30 ASN : amide:sc= -0.329 K(o=-0.33,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.541 -7.281 -7.100 1.00 0.00 N ATOM 2 CA LYS A 1 -13.320 -6.405 -8.031 1.00 0.00 C ATOM 3 C LYS A 1 -13.447 -4.990 -7.448 1.00 0.00 C ATOM 4 O LYS A 1 -13.676 -4.823 -6.265 1.00 0.00 O ATOM 5 CB LYS A 1 -14.702 -7.061 -8.156 1.00 0.00 C ATOM 6 CG LYS A 1 -15.267 -6.833 -9.563 1.00 0.00 C ATOM 7 CD LYS A 1 -16.592 -7.591 -9.713 1.00 0.00 C ATOM 8 CE LYS A 1 -16.940 -7.747 -11.200 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.057 -9.217 -11.441 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.942 -7.927 -7.652 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.942 -6.691 -6.488 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.198 -7.834 -6.513 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.832 -6.309 -9.001 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.626 -8.130 -7.955 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.380 -6.644 -7.411 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.424 -5.768 -9.735 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.553 -7.175 -10.313 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.515 -8.572 -9.244 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.389 -7.053 -9.199 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.873 -7.237 -11.438 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.167 -7.308 -11.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.293 -9.387 -12.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.153 -9.679 -11.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.806 -9.609 -10.836 1.00 0.00 H new ATOM 22 N LEU A 2 -13.305 -3.978 -8.274 1.00 0.00 N ATOM 23 CA LEU A 2 -13.421 -2.569 -7.780 1.00 0.00 C ATOM 24 C LEU A 2 -14.827 -2.034 -8.081 1.00 0.00 C ATOM 25 O LEU A 2 -15.158 -1.768 -9.223 1.00 0.00 O ATOM 26 CB LEU A 2 -12.362 -1.765 -8.548 1.00 0.00 C ATOM 27 CG LEU A 2 -11.024 -1.815 -7.806 1.00 0.00 C ATOM 28 CD1 LEU A 2 -9.904 -1.367 -8.747 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.066 -0.881 -6.590 1.00 0.00 C ATOM 0 H LEU A 2 -13.113 -4.069 -9.272 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.264 -2.497 -6.704 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.245 -2.170 -9.553 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.688 -0.731 -8.657 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.839 -2.836 -7.471 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.950 -1.402 -8.220 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.866 -2.032 -9.610 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.096 -0.348 -9.082 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.111 -0.922 -6.067 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.255 0.140 -6.922 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.862 -1.197 -5.916 1.00 0.00 H new ATOM 41 N PHE A 3 -15.653 -1.880 -7.071 1.00 0.00 N ATOM 42 CA PHE A 3 -17.040 -1.364 -7.301 1.00 0.00 C ATOM 43 C PHE A 3 -17.529 -0.533 -6.103 1.00 0.00 C ATOM 44 O PHE A 3 -17.659 0.673 -6.207 1.00 0.00 O ATOM 45 CB PHE A 3 -17.909 -2.613 -7.511 1.00 0.00 C ATOM 46 CG PHE A 3 -18.579 -2.545 -8.864 1.00 0.00 C ATOM 47 CD1 PHE A 3 -17.902 -2.997 -10.004 1.00 0.00 C ATOM 48 CD2 PHE A 3 -19.875 -2.030 -8.979 1.00 0.00 C ATOM 49 CE1 PHE A 3 -18.522 -2.933 -11.257 1.00 0.00 C ATOM 50 CE2 PHE A 3 -20.495 -1.968 -10.233 1.00 0.00 C ATOM 51 CZ PHE A 3 -19.818 -2.418 -11.372 1.00 0.00 C ATOM 0 H PHE A 3 -15.426 -2.089 -6.099 1.00 0.00 H new ATOM 0 HA PHE A 3 -17.086 -0.697 -8.162 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -17.295 -3.511 -7.443 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -18.661 -2.681 -6.725 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -16.902 -3.395 -9.916 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.397 -1.680 -8.101 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -18.000 -3.281 -12.136 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -21.496 -1.573 -10.321 1.00 0.00 H new ATOM 0 HZ PHE A 3 -20.296 -2.368 -12.339 1.00 0.00 H new ATOM 61 N LEU A 4 -17.806 -1.157 -4.978 1.00 0.00 N ATOM 62 CA LEU A 4 -18.292 -0.392 -3.786 1.00 0.00 C ATOM 63 C LEU A 4 -17.527 -0.811 -2.521 1.00 0.00 C ATOM 64 O LEU A 4 -16.373 -0.448 -2.375 1.00 0.00 O ATOM 65 CB LEU A 4 -19.800 -0.689 -3.698 1.00 0.00 C ATOM 66 CG LEU A 4 -20.546 -0.067 -4.886 1.00 0.00 C ATOM 67 CD1 LEU A 4 -21.924 -0.720 -5.023 1.00 0.00 C ATOM 68 CD2 LEU A 4 -20.725 1.438 -4.658 1.00 0.00 C ATOM 0 H LEU A 4 -17.716 -2.163 -4.837 1.00 0.00 H new ATOM 0 HA LEU A 4 -18.119 0.680 -3.879 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -19.963 -1.767 -3.684 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -20.200 -0.294 -2.764 1.00 0.00 H new ATOM 0 HG LEU A 4 -19.967 -0.231 -5.795 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -22.454 -0.278 -5.867 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -21.804 -1.790 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -22.496 -0.557 -4.110 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -21.255 1.874 -5.505 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -21.300 1.602 -3.747 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -19.747 1.910 -4.560 1.00 0.00 H new ATOM 80 N ALA A 5 -18.146 -1.547 -1.613 1.00 0.00 N ATOM 81 CA ALA A 5 -17.458 -1.976 -0.347 1.00 0.00 C ATOM 82 C ALA A 5 -16.946 -0.730 0.381 1.00 0.00 C ATOM 83 O ALA A 5 -15.831 -0.707 0.863 1.00 0.00 O ATOM 84 CB ALA A 5 -16.308 -2.899 -0.779 1.00 0.00 C ATOM 0 H ALA A 5 -19.110 -1.870 -1.701 1.00 0.00 H new ATOM 0 HA ALA A 5 -18.120 -2.504 0.339 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -15.768 -3.245 0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -16.712 -3.757 -1.316 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -15.627 -2.351 -1.430 1.00 0.00 H new ATOM 90 N ARG A 6 -17.757 0.315 0.445 1.00 0.00 N ATOM 91 CA ARG A 6 -17.345 1.594 1.116 1.00 0.00 C ATOM 92 C ARG A 6 -15.998 2.058 0.529 1.00 0.00 C ATOM 93 O ARG A 6 -15.173 2.626 1.222 1.00 0.00 O ATOM 94 CB ARG A 6 -17.224 1.268 2.613 1.00 0.00 C ATOM 95 CG ARG A 6 -18.593 1.404 3.291 1.00 0.00 C ATOM 96 CD ARG A 6 -18.655 0.492 4.523 1.00 0.00 C ATOM 97 NE ARG A 6 -18.049 1.278 5.641 1.00 0.00 N ATOM 98 CZ ARG A 6 -17.172 0.721 6.436 1.00 0.00 C ATOM 99 NH1 ARG A 6 -15.902 0.737 6.113 1.00 0.00 N ATOM 100 NH2 ARG A 6 -17.567 0.150 7.545 1.00 0.00 N ATOM 0 H ARG A 6 -18.699 0.329 0.053 1.00 0.00 H new ATOM 0 HA ARG A 6 -18.062 2.400 0.961 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -16.843 0.255 2.744 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -16.507 1.941 3.084 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -18.762 2.440 3.585 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -19.384 1.138 2.590 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -19.684 0.214 4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -18.105 -0.434 4.353 1.00 0.00 H new ATOM 0 HE ARG A 6 -18.320 2.251 5.784 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -15.602 1.182 5.246 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -15.214 0.304 6.729 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -18.557 0.140 7.789 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -16.884 -0.285 8.166 1.00 0.00 H new ATOM 114 N LEU A 7 -15.782 1.794 -0.749 1.00 0.00 N ATOM 115 CA LEU A 7 -14.510 2.168 -1.447 1.00 0.00 C ATOM 116 C LEU A 7 -13.289 1.541 -0.736 1.00 0.00 C ATOM 117 O LEU A 7 -12.177 2.026 -0.851 1.00 0.00 O ATOM 118 CB LEU A 7 -14.479 3.701 -1.441 1.00 0.00 C ATOM 119 CG LEU A 7 -13.555 4.215 -2.551 1.00 0.00 C ATOM 120 CD1 LEU A 7 -14.257 4.111 -3.908 1.00 0.00 C ATOM 121 CD2 LEU A 7 -13.198 5.678 -2.277 1.00 0.00 C ATOM 0 H LEU A 7 -16.459 1.321 -1.348 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.467 1.789 -2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.486 4.093 -1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.132 4.061 -0.473 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.649 3.610 -2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.593 4.478 -4.690 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.511 3.070 -4.107 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.167 4.710 -3.894 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.541 6.046 -3.065 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.109 6.277 -2.255 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.690 5.755 -1.316 1.00 0.00 H new ATOM 133 N ILE A 8 -13.496 0.455 -0.007 1.00 0.00 N ATOM 134 CA ILE A 8 -12.372 -0.227 0.718 1.00 0.00 C ATOM 135 C ILE A 8 -11.432 -0.900 -0.293 1.00 0.00 C ATOM 136 O ILE A 8 -10.229 -0.884 -0.121 1.00 0.00 O ATOM 137 CB ILE A 8 -13.042 -1.260 1.645 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.642 -0.529 2.851 1.00 0.00 C ATOM 139 CG2 ILE A 8 -12.021 -2.294 2.135 1.00 0.00 C ATOM 140 CD1 ILE A 8 -14.554 -1.473 3.644 1.00 0.00 C ATOM 0 H ILE A 8 -14.407 0.013 0.114 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.763 0.470 1.293 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.822 -1.780 1.089 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.844 -0.158 3.494 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.210 0.338 2.514 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.516 -3.013 2.788 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.592 -2.816 1.279 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.228 -1.789 2.687 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -14.974 -0.941 4.498 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.362 -1.823 3.002 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.975 -2.327 3.997 1.00 0.00 H new ATOM 152 N TRP A 9 -11.974 -1.481 -1.340 1.00 0.00 N ATOM 153 CA TRP A 9 -11.114 -2.151 -2.372 1.00 0.00 C ATOM 154 C TRP A 9 -10.158 -1.120 -2.992 1.00 0.00 C ATOM 155 O TRP A 9 -8.993 -1.402 -3.214 1.00 0.00 O ATOM 156 CB TRP A 9 -12.078 -2.714 -3.423 1.00 0.00 C ATOM 157 CG TRP A 9 -11.487 -3.950 -4.019 1.00 0.00 C ATOM 158 CD1 TRP A 9 -10.724 -3.986 -5.133 1.00 0.00 C ATOM 159 CD2 TRP A 9 -11.594 -5.325 -3.551 1.00 0.00 C ATOM 160 NE1 TRP A 9 -10.357 -5.293 -5.383 1.00 0.00 N ATOM 161 CE2 TRP A 9 -10.867 -6.157 -4.435 1.00 0.00 C ATOM 162 CE3 TRP A 9 -12.245 -5.925 -2.458 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -10.789 -7.539 -4.240 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -12.168 -7.311 -2.259 1.00 0.00 C ATOM 165 CH2 TRP A 9 -11.442 -8.116 -3.148 1.00 0.00 C ATOM 0 H TRP A 9 -12.976 -1.520 -1.525 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.500 -2.945 -1.947 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -13.041 -2.941 -2.966 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.261 -1.972 -4.201 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.446 -3.131 -5.731 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -9.780 -5.585 -6.172 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -12.808 -5.314 -1.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -10.229 -8.155 -4.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.671 -7.761 -1.416 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -11.387 -9.183 -2.989 1.00 0.00 H new ATOM 176 N TRP A 10 -10.650 0.072 -3.255 1.00 0.00 N ATOM 177 CA TRP A 10 -9.800 1.157 -3.845 1.00 0.00 C ATOM 178 C TRP A 10 -8.636 1.466 -2.884 1.00 0.00 C ATOM 179 O TRP A 10 -7.498 1.579 -3.301 1.00 0.00 O ATOM 180 CB TRP A 10 -10.759 2.355 -4.016 1.00 0.00 C ATOM 181 CG TRP A 10 -10.050 3.668 -3.849 1.00 0.00 C ATOM 182 CD1 TRP A 10 -10.123 4.453 -2.749 1.00 0.00 C ATOM 183 CD2 TRP A 10 -9.172 4.358 -4.783 1.00 0.00 C ATOM 184 NE1 TRP A 10 -9.347 5.578 -2.948 1.00 0.00 N ATOM 185 CE2 TRP A 10 -8.740 5.567 -4.187 1.00 0.00 C ATOM 186 CE3 TRP A 10 -8.714 4.056 -6.074 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -7.882 6.444 -4.853 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -7.852 4.934 -6.747 1.00 0.00 C ATOM 189 CH2 TRP A 10 -7.437 6.126 -6.139 1.00 0.00 C ATOM 0 H TRP A 10 -11.619 0.341 -3.082 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.345 0.891 -4.799 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.219 2.314 -5.003 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.565 2.282 -3.286 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.695 4.235 -1.860 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.236 6.325 -2.263 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.028 3.140 -6.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.565 7.361 -4.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.506 4.690 -7.740 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.774 6.798 -6.663 1.00 0.00 H new ATOM 200 N LEU A 11 -8.922 1.598 -1.608 1.00 0.00 N ATOM 201 CA LEU A 11 -7.852 1.894 -0.600 1.00 0.00 C ATOM 202 C LEU A 11 -6.986 0.649 -0.348 1.00 0.00 C ATOM 203 O LEU A 11 -5.789 0.762 -0.171 1.00 0.00 O ATOM 204 CB LEU A 11 -8.591 2.317 0.675 1.00 0.00 C ATOM 205 CG LEU A 11 -9.035 3.778 0.550 1.00 0.00 C ATOM 206 CD1 LEU A 11 -10.229 4.039 1.472 1.00 0.00 C ATOM 207 CD2 LEU A 11 -7.876 4.702 0.942 1.00 0.00 C ATOM 0 H LEU A 11 -9.861 1.512 -1.219 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.176 2.676 -0.946 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.457 1.675 0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.941 2.197 1.541 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.327 3.976 -0.481 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.540 5.079 1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.055 3.386 1.191 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.943 3.837 2.504 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.193 5.741 0.853 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.582 4.500 1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.028 4.523 0.281 1.00 0.00 H new ATOM 219 N GLN A 12 -7.583 -0.528 -0.337 1.00 0.00 N ATOM 220 CA GLN A 12 -6.812 -1.798 -0.104 1.00 0.00 C ATOM 221 C GLN A 12 -5.697 -1.941 -1.155 1.00 0.00 C ATOM 222 O GLN A 12 -4.590 -2.334 -0.837 1.00 0.00 O ATOM 223 CB GLN A 12 -7.840 -2.932 -0.238 1.00 0.00 C ATOM 224 CG GLN A 12 -7.194 -4.283 0.103 1.00 0.00 C ATOM 225 CD GLN A 12 -8.267 -5.377 0.157 1.00 0.00 C ATOM 226 OE1 GLN A 12 -8.917 -5.657 -0.832 1.00 0.00 O ATOM 227 NE2 GLN A 12 -8.482 -6.017 1.275 1.00 0.00 N ATOM 0 H GLN A 12 -8.584 -0.662 -0.482 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.329 -1.812 0.873 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.684 -2.747 0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.234 -2.956 -1.254 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.442 -4.535 -0.645 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.680 -4.218 1.062 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.940 -5.786 2.107 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.192 -6.748 1.316 1.00 0.00 H new ATOM 236 N TYR A 13 -5.984 -1.613 -2.397 1.00 0.00 N ATOM 237 CA TYR A 13 -4.955 -1.711 -3.483 1.00 0.00 C ATOM 238 C TYR A 13 -3.784 -0.767 -3.172 1.00 0.00 C ATOM 239 O TYR A 13 -2.632 -1.118 -3.364 1.00 0.00 O ATOM 240 CB TYR A 13 -5.667 -1.284 -4.772 1.00 0.00 C ATOM 241 CG TYR A 13 -5.226 -2.171 -5.911 1.00 0.00 C ATOM 242 CD1 TYR A 13 -3.930 -2.057 -6.428 1.00 0.00 C ATOM 243 CD2 TYR A 13 -6.116 -3.106 -6.451 1.00 0.00 C ATOM 244 CE1 TYR A 13 -3.525 -2.880 -7.485 1.00 0.00 C ATOM 245 CE2 TYR A 13 -5.711 -3.929 -7.507 1.00 0.00 C ATOM 246 CZ TYR A 13 -4.415 -3.816 -8.024 1.00 0.00 C ATOM 247 OH TYR A 13 -4.015 -4.627 -9.065 1.00 0.00 O ATOM 0 H TYR A 13 -6.897 -1.279 -2.705 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.547 -2.718 -3.573 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.747 -1.351 -4.642 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.437 -0.243 -4.999 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.243 -1.335 -6.012 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.116 -3.192 -6.052 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.526 -2.793 -7.885 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.398 -4.651 -7.923 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.752 -5.220 -9.320 1.00 0.00 H new ATOM 257 N PHE A 14 -4.083 0.418 -2.686 1.00 0.00 N ATOM 258 CA PHE A 14 -3.010 1.407 -2.341 1.00 0.00 C ATOM 259 C PHE A 14 -2.134 0.859 -1.200 1.00 0.00 C ATOM 260 O PHE A 14 -0.931 1.043 -1.201 1.00 0.00 O ATOM 261 CB PHE A 14 -3.745 2.678 -1.894 1.00 0.00 C ATOM 262 CG PHE A 14 -3.739 3.696 -3.012 1.00 0.00 C ATOM 263 CD1 PHE A 14 -4.665 3.596 -4.060 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.808 4.741 -3.001 1.00 0.00 C ATOM 265 CE1 PHE A 14 -4.657 4.540 -5.093 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.801 5.686 -4.032 1.00 0.00 C ATOM 267 CZ PHE A 14 -3.725 5.585 -5.079 1.00 0.00 C ATOM 0 H PHE A 14 -5.034 0.744 -2.513 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.351 1.604 -3.186 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.771 2.437 -1.616 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.264 3.094 -1.009 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.384 2.791 -4.070 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.094 4.818 -2.195 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.370 4.463 -5.901 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.083 6.493 -4.021 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.719 6.313 -5.876 1.00 0.00 H new ATOM 277 N ILE A 15 -2.734 0.188 -0.238 1.00 0.00 N ATOM 278 CA ILE A 15 -1.951 -0.385 0.908 1.00 0.00 C ATOM 279 C ILE A 15 -0.983 -1.461 0.392 1.00 0.00 C ATOM 280 O ILE A 15 0.151 -1.530 0.828 1.00 0.00 O ATOM 281 CB ILE A 15 -2.993 -0.978 1.877 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.836 0.144 2.507 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.301 -1.768 2.993 1.00 0.00 C ATOM 284 CD1 ILE A 15 -2.935 1.208 3.150 1.00 0.00 C ATOM 0 H ILE A 15 -3.738 0.013 -0.199 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.344 0.367 1.411 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.640 -1.646 1.309 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.464 0.605 1.744 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.504 -0.276 3.259 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.052 -2.179 3.667 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.721 -2.581 2.557 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.637 -1.106 3.549 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.553 1.991 3.589 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.326 0.747 3.928 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.285 1.642 2.390 1.00 0.00 H new ATOM 296 N THR A 16 -1.416 -2.286 -0.538 1.00 0.00 N ATOM 297 CA THR A 16 -0.515 -3.350 -1.095 1.00 0.00 C ATOM 298 C THR A 16 0.341 -2.734 -2.220 1.00 0.00 C ATOM 299 O THR A 16 0.360 -3.207 -3.343 1.00 0.00 O ATOM 300 CB THR A 16 -1.444 -4.462 -1.620 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.493 -4.697 -0.687 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.651 -5.756 -1.813 1.00 0.00 C ATOM 0 H THR A 16 -2.355 -2.267 -0.935 1.00 0.00 H new ATOM 0 HA THR A 16 0.171 -3.760 -0.354 1.00 0.00 H new ATOM 0 HB THR A 16 -1.865 -4.145 -2.574 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.081 -5.403 -1.027 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.314 -6.537 -2.184 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.150 -5.588 -2.533 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.223 -6.066 -0.860 1.00 0.00 H new ATOM 310 N ARG A 17 1.048 -1.672 -1.900 1.00 0.00 N ATOM 311 CA ARG A 17 1.930 -0.956 -2.879 1.00 0.00 C ATOM 312 C ARG A 17 2.834 0.020 -2.105 1.00 0.00 C ATOM 313 O ARG A 17 4.042 -0.005 -2.253 1.00 0.00 O ATOM 314 CB ARG A 17 0.985 -0.200 -3.830 1.00 0.00 C ATOM 315 CG ARG A 17 1.804 0.653 -4.810 1.00 0.00 C ATOM 316 CD ARG A 17 1.100 0.726 -6.169 1.00 0.00 C ATOM 317 NE ARG A 17 1.919 1.676 -6.981 1.00 0.00 N ATOM 318 CZ ARG A 17 2.700 1.227 -7.929 1.00 0.00 C ATOM 319 NH1 ARG A 17 3.802 0.589 -7.621 1.00 0.00 N ATOM 320 NH2 ARG A 17 2.375 1.419 -9.183 1.00 0.00 N ATOM 0 H ARG A 17 1.048 -1.260 -0.967 1.00 0.00 H new ATOM 0 HA ARG A 17 2.573 -1.633 -3.441 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.366 -0.908 -4.380 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.310 0.436 -3.257 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.935 1.657 -4.407 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.799 0.225 -4.931 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.051 -0.255 -6.641 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.075 1.080 -6.063 1.00 0.00 H new ATOM 0 HE ARG A 17 1.869 2.678 -6.795 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.050 0.443 -6.643 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.412 0.238 -8.360 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.516 1.917 -9.417 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.981 1.071 -9.926 1.00 0.00 H new ATOM 334 N ALA A 18 2.249 0.867 -1.279 1.00 0.00 N ATOM 335 CA ALA A 18 3.052 1.848 -0.475 1.00 0.00 C ATOM 336 C ALA A 18 3.999 1.094 0.473 1.00 0.00 C ATOM 337 O ALA A 18 5.151 1.460 0.625 1.00 0.00 O ATOM 338 CB ALA A 18 2.023 2.660 0.320 1.00 0.00 C ATOM 0 H ALA A 18 1.241 0.918 -1.129 1.00 0.00 H new ATOM 0 HA ALA A 18 3.670 2.491 -1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.538 3.400 0.933 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.348 3.167 -0.370 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.450 1.992 0.963 1.00 0.00 H new ATOM 344 N GLU A 19 3.512 0.040 1.095 1.00 0.00 N ATOM 345 CA GLU A 19 4.353 -0.775 2.032 1.00 0.00 C ATOM 346 C GLU A 19 5.608 -1.276 1.294 1.00 0.00 C ATOM 347 O GLU A 19 6.704 -1.226 1.822 1.00 0.00 O ATOM 348 CB GLU A 19 3.458 -1.949 2.449 1.00 0.00 C ATOM 349 CG GLU A 19 4.044 -2.651 3.678 1.00 0.00 C ATOM 350 CD GLU A 19 4.227 -4.140 3.374 1.00 0.00 C ATOM 351 OE1 GLU A 19 3.245 -4.863 3.431 1.00 0.00 O ATOM 352 OE2 GLU A 19 5.347 -4.530 3.087 1.00 0.00 O ATOM 0 H GLU A 19 2.553 -0.292 0.990 1.00 0.00 H new ATOM 0 HA GLU A 19 4.695 -0.206 2.897 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.454 -1.589 2.671 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.368 -2.657 1.625 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.001 -2.203 3.945 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.382 -2.522 4.534 1.00 0.00 H new ATOM 359 N ALA A 20 5.440 -1.740 0.073 1.00 0.00 N ATOM 360 CA ALA A 20 6.603 -2.238 -0.731 1.00 0.00 C ATOM 361 C ALA A 20 7.541 -1.067 -1.061 1.00 0.00 C ATOM 362 O ALA A 20 8.748 -1.214 -1.022 1.00 0.00 O ATOM 363 CB ALA A 20 6.000 -2.827 -2.011 1.00 0.00 C ATOM 0 H ALA A 20 4.539 -1.794 -0.402 1.00 0.00 H new ATOM 0 HA ALA A 20 7.189 -2.983 -0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.798 -3.210 -2.646 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.320 -3.639 -1.753 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.452 -2.051 -2.546 1.00 0.00 H new ATOM 369 N HIS A 21 6.991 0.090 -1.373 1.00 0.00 N ATOM 370 CA HIS A 21 7.836 1.289 -1.697 1.00 0.00 C ATOM 371 C HIS A 21 8.693 1.676 -0.481 1.00 0.00 C ATOM 372 O HIS A 21 9.825 2.096 -0.630 1.00 0.00 O ATOM 373 CB HIS A 21 6.857 2.418 -2.038 1.00 0.00 C ATOM 374 CG HIS A 21 6.527 2.380 -3.504 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.484 2.593 -4.483 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.350 2.153 -4.173 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.872 2.491 -5.677 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.570 2.224 -5.546 1.00 0.00 N ATOM 0 H HIS A 21 5.985 0.254 -1.417 1.00 0.00 H new ATOM 0 HA HIS A 21 8.516 1.088 -2.525 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.947 2.313 -1.448 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.295 3.382 -1.779 1.00 0.00 H new ATOM 0 HD1 HIS A 21 8.472 2.791 -4.327 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.398 1.950 -3.705 1.00 0.00 H new ATOM 0 HE1 HIS A 21 7.373 2.611 -6.626 1.00 0.00 H new ATOM 386 N LEU A 22 8.154 1.525 0.710 1.00 0.00 N ATOM 387 CA LEU A 22 8.918 1.866 1.953 1.00 0.00 C ATOM 388 C LEU A 22 10.114 0.914 2.119 1.00 0.00 C ATOM 389 O LEU A 22 11.141 1.295 2.652 1.00 0.00 O ATOM 390 CB LEU A 22 7.918 1.683 3.102 1.00 0.00 C ATOM 391 CG LEU A 22 8.501 2.247 4.403 1.00 0.00 C ATOM 392 CD1 LEU A 22 7.426 3.039 5.151 1.00 0.00 C ATOM 393 CD2 LEU A 22 8.988 1.095 5.288 1.00 0.00 C ATOM 0 H LEU A 22 7.209 1.177 0.873 1.00 0.00 H new ATOM 0 HA LEU A 22 9.320 2.879 1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.982 2.189 2.864 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.685 0.625 3.227 1.00 0.00 H new ATOM 0 HG LEU A 22 9.337 2.905 4.165 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.845 3.438 6.075 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.078 3.861 4.525 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.588 2.383 5.386 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.402 1.497 6.213 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.151 0.437 5.521 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.757 0.531 4.761 1.00 0.00 H new ATOM 405 N GLN A 23 9.985 -0.314 1.665 1.00 0.00 N ATOM 406 CA GLN A 23 11.099 -1.299 1.787 1.00 0.00 C ATOM 407 C GLN A 23 12.042 -1.200 0.581 1.00 0.00 C ATOM 408 O GLN A 23 11.699 -0.631 -0.440 1.00 0.00 O ATOM 409 CB GLN A 23 10.424 -2.674 1.843 1.00 0.00 C ATOM 410 CG GLN A 23 10.143 -3.048 3.302 1.00 0.00 C ATOM 411 CD GLN A 23 11.403 -3.650 3.941 1.00 0.00 C ATOM 412 OE1 GLN A 23 12.470 -3.069 3.880 1.00 0.00 O ATOM 413 NE2 GLN A 23 11.331 -4.797 4.557 1.00 0.00 N ATOM 0 H GLN A 23 9.145 -0.674 1.212 1.00 0.00 H new ATOM 0 HA GLN A 23 11.708 -1.116 2.672 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.494 -2.657 1.275 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.066 -3.425 1.381 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.829 -2.165 3.859 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.323 -3.764 3.351 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.440 -5.291 4.613 1.00 0.00 H new ATOM 0 HE22 GLN A 23 12.165 -5.200 4.983 1.00 0.00 H new ATOM 422 N VAL A 24 13.228 -1.754 0.726 1.00 0.00 N ATOM 423 CA VAL A 24 14.289 -1.752 -0.348 1.00 0.00 C ATOM 424 C VAL A 24 14.567 -0.345 -0.927 1.00 0.00 C ATOM 425 O VAL A 24 15.145 -0.215 -1.993 1.00 0.00 O ATOM 426 CB VAL A 24 13.800 -2.763 -1.411 1.00 0.00 C ATOM 427 CG1 VAL A 24 12.901 -2.115 -2.475 1.00 0.00 C ATOM 428 CG2 VAL A 24 15.013 -3.398 -2.098 1.00 0.00 C ATOM 0 H VAL A 24 13.517 -2.228 1.581 1.00 0.00 H new ATOM 0 HA VAL A 24 15.258 -2.046 0.056 1.00 0.00 H new ATOM 0 HB VAL A 24 13.205 -3.516 -0.894 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.587 -2.871 -3.195 1.00 0.00 H new ATOM 0 HG12 VAL A 24 12.022 -1.684 -1.995 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.455 -1.330 -2.990 1.00 0.00 H new ATOM 0 HG21 VAL A 24 14.674 -4.112 -2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 24 15.607 -2.621 -2.579 1.00 0.00 H new ATOM 0 HG23 VAL A 24 15.623 -3.914 -1.356 1.00 0.00 H new ATOM 438 N TRP A 25 14.170 0.699 -0.232 1.00 0.00 N ATOM 439 CA TRP A 25 14.398 2.093 -0.716 1.00 0.00 C ATOM 440 C TRP A 25 15.160 2.879 0.363 1.00 0.00 C ATOM 441 O TRP A 25 14.638 3.796 0.974 1.00 0.00 O ATOM 442 CB TRP A 25 12.984 2.659 -0.946 1.00 0.00 C ATOM 443 CG TRP A 25 12.622 2.666 -2.405 1.00 0.00 C ATOM 444 CD1 TRP A 25 13.119 1.835 -3.357 1.00 0.00 C ATOM 445 CD2 TRP A 25 11.678 3.541 -3.090 1.00 0.00 C ATOM 446 NE1 TRP A 25 12.545 2.150 -4.575 1.00 0.00 N ATOM 447 CE2 TRP A 25 11.650 3.194 -4.462 1.00 0.00 C ATOM 448 CE3 TRP A 25 10.853 4.594 -2.656 1.00 0.00 C ATOM 449 CZ2 TRP A 25 10.831 3.869 -5.370 1.00 0.00 C ATOM 450 CZ3 TRP A 25 10.030 5.274 -3.565 1.00 0.00 C ATOM 451 CH2 TRP A 25 10.018 4.914 -4.919 1.00 0.00 C ATOM 0 H TRP A 25 13.689 0.637 0.666 1.00 0.00 H new ATOM 0 HA TRP A 25 14.995 2.150 -1.626 1.00 0.00 H new ATOM 0 HB2 TRP A 25 12.258 2.063 -0.393 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.929 3.674 -0.552 1.00 0.00 H new ATOM 0 HD1 TRP A 25 13.846 1.054 -3.190 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.757 1.670 -5.449 1.00 0.00 H new ATOM 0 HE3 TRP A 25 10.853 4.881 -1.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 10.826 3.586 -6.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 9.401 6.081 -3.219 1.00 0.00 H new ATOM 0 HH2 TRP A 25 9.382 5.443 -5.613 1.00 0.00 H new ATOM 462 N ILE A 26 16.398 2.515 0.597 1.00 0.00 N ATOM 463 CA ILE A 26 17.221 3.216 1.629 1.00 0.00 C ATOM 464 C ILE A 26 18.584 3.620 1.033 1.00 0.00 C ATOM 465 O ILE A 26 19.186 2.848 0.307 1.00 0.00 O ATOM 466 CB ILE A 26 17.352 2.209 2.790 1.00 0.00 C ATOM 467 CG1 ILE A 26 17.741 2.955 4.071 1.00 0.00 C ATOM 468 CG2 ILE A 26 18.407 1.135 2.487 1.00 0.00 C ATOM 469 CD1 ILE A 26 17.346 2.125 5.294 1.00 0.00 C ATOM 0 H ILE A 26 16.876 1.756 0.112 1.00 0.00 H new ATOM 0 HA ILE A 26 16.769 4.144 1.979 1.00 0.00 H new ATOM 0 HB ILE A 26 16.389 1.714 2.918 1.00 0.00 H new ATOM 0 HG12 ILE A 26 18.814 3.145 4.080 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.245 3.925 4.103 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.473 0.443 3.326 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.122 0.589 1.588 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.376 1.610 2.332 1.00 0.00 H new ATOM 0 HD11 ILE A 26 17.625 2.660 6.202 1.00 0.00 H new ATOM 0 HD12 ILE A 26 16.269 1.957 5.288 1.00 0.00 H new ATOM 0 HD13 ILE A 26 17.863 1.166 5.265 1.00 0.00 H new ATOM 481 N PRO A 27 19.032 4.817 1.351 1.00 0.00 N ATOM 482 CA PRO A 27 20.340 5.301 0.825 1.00 0.00 C ATOM 483 C PRO A 27 21.509 4.610 1.557 1.00 0.00 C ATOM 484 O PRO A 27 21.529 4.576 2.774 1.00 0.00 O ATOM 485 CB PRO A 27 20.307 6.801 1.107 1.00 0.00 C ATOM 486 CG PRO A 27 19.367 6.966 2.258 1.00 0.00 C ATOM 487 CD PRO A 27 18.389 5.823 2.213 1.00 0.00 C ATOM 0 HA PRO A 27 20.488 5.082 -0.232 1.00 0.00 H new ATOM 0 HB2 PRO A 27 21.300 7.177 1.353 1.00 0.00 H new ATOM 0 HB3 PRO A 27 19.963 7.358 0.235 1.00 0.00 H new ATOM 0 HG2 PRO A 27 19.913 6.966 3.201 1.00 0.00 H new ATOM 0 HG3 PRO A 27 18.844 7.920 2.192 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.197 5.426 3.210 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.429 6.139 1.805 1.00 0.00 H new ATOM 495 N PRO A 28 22.445 4.079 0.793 1.00 0.00 N ATOM 496 CA PRO A 28 23.623 3.381 1.386 1.00 0.00 C ATOM 497 C PRO A 28 24.642 4.386 1.950 1.00 0.00 C ATOM 498 O PRO A 28 25.221 5.169 1.215 1.00 0.00 O ATOM 499 CB PRO A 28 24.204 2.597 0.210 1.00 0.00 C ATOM 500 CG PRO A 28 23.769 3.334 -1.014 1.00 0.00 C ATOM 501 CD PRO A 28 22.500 4.073 -0.679 1.00 0.00 C ATOM 0 HA PRO A 28 23.357 2.742 2.228 1.00 0.00 H new ATOM 0 HB2 PRO A 28 25.291 2.545 0.271 1.00 0.00 H new ATOM 0 HB3 PRO A 28 23.836 1.571 0.202 1.00 0.00 H new ATOM 0 HG2 PRO A 28 24.543 4.031 -1.336 1.00 0.00 H new ATOM 0 HG3 PRO A 28 23.601 2.641 -1.838 1.00 0.00 H new ATOM 0 HD2 PRO A 28 22.516 5.087 -1.078 1.00 0.00 H new ATOM 0 HD3 PRO A 28 21.629 3.576 -1.105 1.00 0.00 H new ATOM 509 N LEU A 29 24.852 4.357 3.250 1.00 0.00 N ATOM 510 CA LEU A 29 25.819 5.286 3.930 1.00 0.00 C ATOM 511 C LEU A 29 25.491 6.758 3.619 1.00 0.00 C ATOM 512 O LEU A 29 26.329 7.508 3.149 1.00 0.00 O ATOM 513 CB LEU A 29 27.217 4.895 3.421 1.00 0.00 C ATOM 514 CG LEU A 29 27.701 3.630 4.141 1.00 0.00 C ATOM 515 CD1 LEU A 29 28.611 2.823 3.212 1.00 0.00 C ATOM 516 CD2 LEU A 29 28.482 4.022 5.399 1.00 0.00 C ATOM 0 H LEU A 29 24.381 3.711 3.883 1.00 0.00 H new ATOM 0 HA LEU A 29 25.761 5.194 5.015 1.00 0.00 H new ATOM 0 HB2 LEU A 29 27.186 4.722 2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 29 27.918 5.712 3.593 1.00 0.00 H new ATOM 0 HG LEU A 29 26.838 3.025 4.420 1.00 0.00 H new ATOM 0 HD11 LEU A 29 28.953 1.925 3.727 1.00 0.00 H new ATOM 0 HD12 LEU A 29 28.058 2.539 2.317 1.00 0.00 H new ATOM 0 HD13 LEU A 29 29.472 3.429 2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 29 28.825 3.122 5.909 1.00 0.00 H new ATOM 0 HD22 LEU A 29 29.342 4.630 5.119 1.00 0.00 H new ATOM 0 HD23 LEU A 29 27.835 4.593 6.065 1.00 0.00 H new ATOM 528 N ASN A 30 24.272 7.172 3.887 1.00 0.00 N ATOM 529 CA ASN A 30 23.868 8.595 3.620 1.00 0.00 C ATOM 530 C ASN A 30 24.361 9.532 4.737 1.00 0.00 C ATOM 531 O ASN A 30 24.571 10.708 4.503 1.00 0.00 O ATOM 532 CB ASN A 30 22.334 8.601 3.521 1.00 0.00 C ATOM 533 CG ASN A 30 21.686 8.163 4.841 1.00 0.00 C ATOM 534 OD1 ASN A 30 21.513 6.985 5.081 1.00 0.00 O ATOM 535 ND2 ASN A 30 21.316 9.062 5.712 1.00 0.00 N ATOM 0 H ASN A 30 23.537 6.584 4.280 1.00 0.00 H new ATOM 0 HA ASN A 30 24.318 8.962 2.697 1.00 0.00 H new ATOM 0 HB2 ASN A 30 21.989 9.601 3.259 1.00 0.00 H new ATOM 0 HB3 ASN A 30 22.017 7.934 2.719 1.00 0.00 H new ATOM 0 HD21 ASN A 30 20.884 8.774 6.590 1.00 0.00 H new ATOM 0 HD22 ASN A 30 21.459 10.052 5.515 1.00 0.00 H new ATOM 542 N VAL A 31 24.550 9.028 5.938 1.00 0.00 N ATOM 543 CA VAL A 31 25.033 9.884 7.067 1.00 0.00 C ATOM 544 C VAL A 31 26.212 9.200 7.780 1.00 0.00 C ATOM 545 O VAL A 31 26.258 7.987 7.898 1.00 0.00 O ATOM 546 CB VAL A 31 23.824 10.074 8.003 1.00 0.00 C ATOM 547 CG1 VAL A 31 23.398 8.745 8.642 1.00 0.00 C ATOM 548 CG2 VAL A 31 24.183 11.072 9.111 1.00 0.00 C ATOM 0 H VAL A 31 24.388 8.051 6.183 1.00 0.00 H new ATOM 0 HA VAL A 31 25.402 10.851 6.724 1.00 0.00 H new ATOM 0 HB VAL A 31 22.993 10.453 7.408 1.00 0.00 H new ATOM 0 HG11 VAL A 31 22.543 8.914 9.297 1.00 0.00 H new ATOM 0 HG12 VAL A 31 23.123 8.037 7.860 1.00 0.00 H new ATOM 0 HG13 VAL A 31 24.226 8.339 9.224 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.327 11.205 9.772 1.00 0.00 H new ATOM 0 HG22 VAL A 31 25.028 10.691 9.684 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.450 12.030 8.665 1.00 0.00 H new ATOM 558 N ARG A 32 27.157 9.978 8.255 1.00 0.00 N ATOM 559 CA ARG A 32 28.343 9.407 8.968 1.00 0.00 C ATOM 560 C ARG A 32 28.234 9.697 10.476 1.00 0.00 C ATOM 561 O ARG A 32 29.141 10.245 11.081 1.00 0.00 O ATOM 562 CB ARG A 32 29.555 10.110 8.340 1.00 0.00 C ATOM 563 CG ARG A 32 30.814 9.256 8.527 1.00 0.00 C ATOM 564 CD ARG A 32 31.922 10.099 9.171 1.00 0.00 C ATOM 565 NE ARG A 32 33.200 9.510 8.679 1.00 0.00 N ATOM 566 CZ ARG A 32 33.987 10.206 7.900 1.00 0.00 C ATOM 567 NH1 ARG A 32 33.789 10.200 6.607 1.00 0.00 N ATOM 568 NH2 ARG A 32 34.962 10.905 8.420 1.00 0.00 N ATOM 0 H ARG A 32 27.156 10.995 8.178 1.00 0.00 H new ATOM 0 HA ARG A 32 28.421 8.324 8.869 1.00 0.00 H new ATOM 0 HB2 ARG A 32 29.376 10.281 7.278 1.00 0.00 H new ATOM 0 HB3 ARG A 32 29.697 11.088 8.801 1.00 0.00 H new ATOM 0 HG2 ARG A 32 30.590 8.393 9.154 1.00 0.00 H new ATOM 0 HG3 ARG A 32 31.150 8.871 7.564 1.00 0.00 H new ATOM 0 HD2 ARG A 32 31.836 11.147 8.884 1.00 0.00 H new ATOM 0 HD3 ARG A 32 31.864 10.060 10.259 1.00 0.00 H new ATOM 0 HE ARG A 32 33.461 8.562 8.950 1.00 0.00 H new ATOM 0 HH11 ARG A 32 33.024 9.654 6.211 1.00 0.00 H new ATOM 0 HH12 ARG A 32 34.400 10.741 5.995 1.00 0.00 H new ATOM 0 HH21 ARG A 32 35.107 10.906 9.430 1.00 0.00 H new ATOM 0 HH22 ARG A 32 35.578 11.449 7.816 1.00 0.00 H new ATOM 582 N GLY A 33 27.126 9.330 11.079 1.00 0.00 N ATOM 583 CA GLY A 33 26.925 9.570 12.541 1.00 0.00 C ATOM 584 C GLY A 33 25.623 10.347 12.758 1.00 0.00 C ATOM 585 O GLY A 33 24.578 9.835 12.388 1.00 0.00 O ATOM 586 OXT GLY A 33 25.694 11.443 13.291 1.00 0.00 O ATOM 0 H GLY A 33 26.345 8.869 10.612 1.00 0.00 H new ATOM 0 HA2 GLY A 33 26.887 8.620 13.074 1.00 0.00 H new ATOM 0 HA3 GLY A 33 27.767 10.130 12.947 1.00 0.00 H new TER 590 GLY A 33