USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 328 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 Set 1.1: A 20 GLN : amide:sc= 0.203 X(o=-0.24,f=-0.52) USER MOD Set 1.2: C 15 GLN : amide:sc= -0.442 X(o=-0.24,f=-0.041) USER MOD Single : A 15 GLN : amide:sc= -1.34! C(o=-1.3!,f=-6.2!) USER MOD Single : B 15 GLN : amide:sc= -0.626 K(o=-0.63,f=0) USER MOD Single : B 20 GLN : amide:sc= -0.9! C(o=-0.9!,f=-8!) USER MOD Single : C 20 GLN : amide:sc= 1.16 K(o=1.2,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -20.934 -8.186 4.486 1.00 2.92 N ATOM 2 CA GLY A 13 -20.526 -7.385 3.310 1.00 2.46 C ATOM 3 C GLY A 13 -19.012 -7.423 3.170 1.00 2.06 C ATOM 4 O GLY A 13 -18.374 -7.750 4.168 1.00 2.09 O ATOM 0 HA2 GLY A 13 -20.995 -7.779 2.408 1.00 2.46 H new ATOM 0 HA3 GLY A 13 -20.866 -6.355 3.423 1.00 2.46 H new ATOM 8 N PRO A 14 -18.444 -7.131 1.985 1.00 1.90 N ATOM 9 CA PRO A 14 -17.021 -7.308 1.715 1.00 1.67 C ATOM 10 C PRO A 14 -16.172 -6.195 2.339 1.00 1.41 C ATOM 11 O PRO A 14 -16.686 -5.146 2.717 1.00 1.59 O ATOM 12 CB PRO A 14 -16.904 -7.316 0.186 1.00 1.97 C ATOM 13 CG PRO A 14 -18.031 -6.383 -0.248 1.00 2.20 C ATOM 14 CD PRO A 14 -19.126 -6.645 0.790 1.00 2.18 C ATOM 0 HA PRO A 14 -16.644 -8.230 2.158 1.00 1.67 H new ATOM 0 HB2 PRO A 14 -15.931 -6.955 -0.146 1.00 1.97 H new ATOM 0 HB3 PRO A 14 -17.029 -8.318 -0.223 1.00 1.97 H new ATOM 0 HG2 PRO A 14 -17.714 -5.340 -0.243 1.00 2.20 H new ATOM 0 HG3 PRO A 14 -18.373 -6.608 -1.258 1.00 2.20 H new ATOM 0 HD2 PRO A 14 -19.686 -5.735 1.004 1.00 2.18 H new ATOM 0 HD3 PRO A 14 -19.842 -7.381 0.424 1.00 2.18 H new ATOM 22 N GLN A 15 -14.866 -6.449 2.422 1.00 1.24 N ATOM 23 CA GLN A 15 -13.798 -5.492 2.728 1.00 1.22 C ATOM 24 C GLN A 15 -13.778 -4.333 1.729 1.00 1.35 C ATOM 25 O GLN A 15 -14.123 -4.521 0.569 1.00 1.90 O ATOM 26 CB GLN A 15 -12.472 -6.288 2.729 1.00 1.52 C ATOM 27 CG GLN A 15 -11.188 -5.485 3.020 1.00 1.85 C ATOM 28 CD GLN A 15 -10.408 -4.986 1.789 1.00 2.54 C ATOM 29 OE1 GLN A 15 -9.220 -4.706 1.859 1.00 4.18 O ATOM 30 NE2 GLN A 15 -11.002 -4.845 0.623 1.00 2.36 N ATOM 0 H GLN A 15 -14.500 -7.389 2.268 1.00 1.24 H new ATOM 0 HA GLN A 15 -13.959 -5.028 3.701 1.00 1.22 H new ATOM 0 HB2 GLN A 15 -12.552 -7.084 3.470 1.00 1.52 H new ATOM 0 HB3 GLN A 15 -12.361 -6.768 1.757 1.00 1.52 H new ATOM 0 HG2 GLN A 15 -11.454 -4.622 3.631 1.00 1.85 H new ATOM 0 HG3 GLN A 15 -10.523 -6.107 3.619 1.00 1.85 H new ATOM 0 HE21 GLN A 15 -11.992 -5.069 0.525 1.00 2.36 H new ATOM 0 HE22 GLN A 15 -10.472 -4.512 -0.182 1.00 2.36 H new ATOM 39 N GLY A 16 -13.308 -3.158 2.170 1.00 1.16 N ATOM 40 CA GLY A 16 -13.221 -1.927 1.369 1.00 1.32 C ATOM 41 C GLY A 16 -12.162 -1.976 0.273 1.00 1.28 C ATOM 42 O GLY A 16 -12.386 -2.538 -0.795 1.00 1.94 O ATOM 0 H GLY A 16 -12.967 -3.033 3.123 1.00 1.16 H new ATOM 0 HA2 GLY A 16 -14.192 -1.732 0.914 1.00 1.32 H new ATOM 0 HA3 GLY A 16 -13.006 -1.089 2.031 1.00 1.32 H new ATOM 46 N ILE A 17 -11.013 -1.337 0.500 1.00 1.44 N ATOM 47 CA ILE A 17 -9.929 -1.249 -0.485 1.00 1.74 C ATOM 48 C ILE A 17 -8.648 -1.818 0.132 1.00 1.75 C ATOM 49 O ILE A 17 -8.388 -1.589 1.309 1.00 1.80 O ATOM 50 CB ILE A 17 -9.761 0.225 -0.938 1.00 2.13 C ATOM 51 CG1 ILE A 17 -11.132 0.863 -1.285 1.00 1.96 C ATOM 52 CG2 ILE A 17 -8.776 0.313 -2.118 1.00 3.14 C ATOM 53 CD1 ILE A 17 -11.120 2.209 -2.019 1.00 2.47 C ATOM 0 H ILE A 17 -10.805 -0.862 1.378 1.00 1.44 H new ATOM 0 HA ILE A 17 -10.163 -1.837 -1.372 1.00 1.74 H new ATOM 0 HB ILE A 17 -9.343 0.797 -0.110 1.00 2.13 H new ATOM 0 HG12 ILE A 17 -11.689 0.152 -1.895 1.00 1.96 H new ATOM 0 HG13 ILE A 17 -11.688 0.991 -0.356 1.00 1.96 H new ATOM 0 HG21 ILE A 17 -8.668 1.353 -2.425 1.00 3.14 H new ATOM 0 HG22 ILE A 17 -7.806 -0.077 -1.812 1.00 3.14 H new ATOM 0 HG23 ILE A 17 -9.156 -0.274 -2.954 1.00 3.14 H new ATOM 0 HD11 ILE A 17 -12.145 2.536 -2.197 1.00 2.47 H new ATOM 0 HD12 ILE A 17 -10.603 2.951 -1.410 1.00 2.47 H new ATOM 0 HD13 ILE A 17 -10.604 2.099 -2.973 1.00 2.47 H new ATOM 65 N ALA A 18 -7.828 -2.506 -0.669 1.00 1.86 N ATOM 66 CA ALA A 18 -6.470 -2.947 -0.321 1.00 2.02 C ATOM 67 C ALA A 18 -5.474 -1.763 -0.261 1.00 2.26 C ATOM 68 O ALA A 18 -4.430 -1.744 -0.927 1.00 3.70 O ATOM 69 CB ALA A 18 -6.053 -4.057 -1.298 1.00 2.25 C ATOM 0 H ALA A 18 -8.100 -2.782 -1.612 1.00 1.86 H new ATOM 0 HA ALA A 18 -6.459 -3.361 0.687 1.00 2.02 H new ATOM 0 HB1 ALA A 18 -5.046 -4.397 -1.054 1.00 2.25 H new ATOM 0 HB2 ALA A 18 -6.748 -4.893 -1.217 1.00 2.25 H new ATOM 0 HB3 ALA A 18 -6.069 -3.670 -2.317 1.00 2.25 H new ATOM 75 N GLY A 19 -5.861 -0.758 0.528 1.00 1.07 N ATOM 76 CA GLY A 19 -5.097 0.414 0.916 1.00 1.11 C ATOM 77 C GLY A 19 -5.198 1.544 -0.086 1.00 1.31 C ATOM 78 O GLY A 19 -6.056 1.567 -0.966 1.00 2.30 O ATOM 0 H GLY A 19 -6.793 -0.749 0.942 1.00 1.07 H new ATOM 0 HA2 GLY A 19 -5.447 0.764 1.887 1.00 1.11 H new ATOM 0 HA3 GLY A 19 -4.050 0.135 1.037 1.00 1.11 H new ATOM 82 N GLN A 20 -4.288 2.497 0.044 1.00 1.26 N ATOM 83 CA GLN A 20 -3.681 3.130 -1.121 1.00 1.29 C ATOM 84 C GLN A 20 -2.257 2.581 -1.210 1.00 1.31 C ATOM 85 O GLN A 20 -1.524 2.610 -0.222 1.00 1.36 O ATOM 86 CB GLN A 20 -3.727 4.663 -0.992 1.00 1.37 C ATOM 87 CG GLN A 20 -5.158 5.229 -1.077 1.00 1.33 C ATOM 88 CD GLN A 20 -5.822 4.944 -2.425 1.00 2.07 C ATOM 89 OE1 GLN A 20 -5.665 5.673 -3.385 1.00 3.00 O ATOM 90 NE2 GLN A 20 -6.515 3.839 -2.591 1.00 2.82 N ATOM 0 H GLN A 20 -3.953 2.850 0.941 1.00 1.26 H new ATOM 0 HA GLN A 20 -4.222 2.904 -2.040 1.00 1.29 H new ATOM 0 HB2 GLN A 20 -3.282 4.956 -0.041 1.00 1.37 H new ATOM 0 HB3 GLN A 20 -3.118 5.107 -1.780 1.00 1.37 H new ATOM 0 HG2 GLN A 20 -5.763 4.799 -0.279 1.00 1.33 H new ATOM 0 HG3 GLN A 20 -5.130 6.306 -0.910 1.00 1.33 H new ATOM 0 HE21 GLN A 20 -6.664 3.207 -1.804 1.00 2.82 H new ATOM 0 HE22 GLN A 20 -6.904 3.614 -3.507 1.00 2.82 H new ATOM 99 N ARG A 21 -1.898 2.010 -2.363 1.00 1.39 N ATOM 100 CA ARG A 21 -0.612 1.342 -2.570 1.00 1.45 C ATOM 101 C ARG A 21 0.547 2.339 -2.446 1.00 1.22 C ATOM 102 O ARG A 21 0.446 3.485 -2.880 1.00 1.25 O ATOM 103 CB ARG A 21 -0.641 0.626 -3.927 1.00 1.75 C ATOM 104 CG ARG A 21 0.630 -0.185 -4.207 1.00 1.81 C ATOM 105 CD ARG A 21 0.458 -0.988 -5.499 1.00 1.91 C ATOM 106 NE ARG A 21 1.732 -1.595 -5.927 1.00 2.45 N ATOM 107 CZ ARG A 21 2.135 -2.843 -5.717 1.00 3.57 C ATOM 108 NH1 ARG A 21 1.443 -3.691 -4.988 1.00 4.59 N ATOM 109 NH2 ARG A 21 3.265 -3.267 -6.243 1.00 4.36 N ATOM 0 H ARG A 21 -2.499 1.999 -3.187 1.00 1.39 H new ATOM 0 HA ARG A 21 -0.446 0.593 -1.795 1.00 1.45 H new ATOM 0 HB2 ARG A 21 -1.504 -0.039 -3.962 1.00 1.75 H new ATOM 0 HB3 ARG A 21 -0.775 1.364 -4.718 1.00 1.75 H new ATOM 0 HG2 ARG A 21 1.487 0.483 -4.294 1.00 1.81 H new ATOM 0 HG3 ARG A 21 0.834 -0.858 -3.374 1.00 1.81 H new ATOM 0 HD2 ARG A 21 -0.287 -1.769 -5.347 1.00 1.91 H new ATOM 0 HD3 ARG A 21 0.080 -0.336 -6.287 1.00 1.91 H new ATOM 0 HE ARG A 21 2.374 -0.991 -6.440 1.00 2.45 H new ATOM 0 HH11 ARG A 21 0.564 -3.398 -4.561 1.00 4.59 H new ATOM 0 HH12 ARG A 21 1.785 -4.642 -4.849 1.00 4.59 H new ATOM 0 HH21 ARG A 21 3.831 -2.637 -6.812 1.00 4.36 H new ATOM 0 HH22 ARG A 21 3.575 -4.225 -6.082 1.00 4.36 H new ATOM 123 N GLY A 22 1.654 1.885 -1.856 1.00 1.18 N ATOM 124 CA GLY A 22 2.819 2.696 -1.515 1.00 1.14 C ATOM 125 C GLY A 22 3.602 3.129 -2.748 1.00 1.16 C ATOM 126 O GLY A 22 3.704 2.401 -3.736 1.00 1.56 O ATOM 0 H GLY A 22 1.766 0.906 -1.594 1.00 1.18 H new ATOM 0 HA2 GLY A 22 2.496 3.579 -0.964 1.00 1.14 H new ATOM 0 HA3 GLY A 22 3.473 2.129 -0.853 1.00 1.14 H new ATOM 130 N VAL A 23 4.173 4.327 -2.662 1.00 1.02 N ATOM 131 CA VAL A 23 4.887 4.998 -3.759 1.00 1.24 C ATOM 132 C VAL A 23 6.253 4.344 -4.007 1.00 1.16 C ATOM 133 O VAL A 23 6.984 4.039 -3.069 1.00 1.26 O ATOM 134 CB VAL A 23 4.994 6.522 -3.520 1.00 1.60 C ATOM 135 CG1 VAL A 23 3.614 7.175 -3.687 1.00 2.64 C ATOM 136 CG2 VAL A 23 5.545 6.878 -2.128 1.00 1.77 C ATOM 0 H VAL A 23 4.155 4.879 -1.805 1.00 1.02 H new ATOM 0 HA VAL A 23 4.303 4.871 -4.670 1.00 1.24 H new ATOM 0 HB VAL A 23 5.698 6.902 -4.260 1.00 1.60 H new ATOM 0 HG11 VAL A 23 3.697 8.249 -3.517 1.00 2.64 H new ATOM 0 HG12 VAL A 23 3.246 6.995 -4.697 1.00 2.64 H new ATOM 0 HG13 VAL A 23 2.919 6.746 -2.965 1.00 2.64 H new ATOM 0 HG21 VAL A 23 5.596 7.962 -2.023 1.00 1.77 H new ATOM 0 HG22 VAL A 23 4.887 6.469 -1.361 1.00 1.77 H new ATOM 0 HG23 VAL A 23 6.543 6.455 -2.013 1.00 1.77 H new ATOM 146 N VAL A 24 6.559 4.085 -5.279 1.00 1.31 N ATOM 147 CA VAL A 24 7.630 3.184 -5.758 1.00 1.35 C ATOM 148 C VAL A 24 9.019 3.433 -5.133 1.00 1.17 C ATOM 149 O VAL A 24 9.371 4.567 -4.797 1.00 1.26 O ATOM 150 CB VAL A 24 7.666 3.200 -7.307 1.00 1.82 C ATOM 151 CG1 VAL A 24 8.300 4.466 -7.902 1.00 2.34 C ATOM 152 CG2 VAL A 24 8.282 1.916 -7.880 1.00 3.33 C ATOM 0 H VAL A 24 6.046 4.515 -6.049 1.00 1.31 H new ATOM 0 HA VAL A 24 7.375 2.183 -5.411 1.00 1.35 H new ATOM 0 HB VAL A 24 6.623 3.230 -7.622 1.00 1.82 H new ATOM 0 HG11 VAL A 24 8.288 4.402 -8.990 1.00 2.34 H new ATOM 0 HG12 VAL A 24 7.733 5.341 -7.584 1.00 2.34 H new ATOM 0 HG13 VAL A 24 9.329 4.555 -7.555 1.00 2.34 H new ATOM 0 HG21 VAL A 24 8.288 1.969 -8.969 1.00 3.33 H new ATOM 0 HG22 VAL A 24 9.304 1.809 -7.517 1.00 3.33 H new ATOM 0 HG23 VAL A 24 7.692 1.056 -7.562 1.00 3.33 H new ATOM 162 N GLY A 25 9.815 2.364 -4.970 1.00 1.10 N ATOM 163 CA GLY A 25 11.246 2.494 -4.659 1.00 1.05 C ATOM 164 C GLY A 25 12.076 2.893 -5.887 1.00 1.29 C ATOM 165 O GLY A 25 11.529 3.131 -6.962 1.00 1.69 O ATOM 0 H GLY A 25 9.491 1.400 -5.049 1.00 1.10 H new ATOM 0 HA2 GLY A 25 11.379 3.240 -3.876 1.00 1.05 H new ATOM 0 HA3 GLY A 25 11.617 1.548 -4.264 1.00 1.05 H new ATOM 169 N LEU A 26 13.392 3.036 -5.708 1.00 1.33 N ATOM 170 CA LEU A 26 14.291 3.668 -6.695 1.00 1.61 C ATOM 171 C LEU A 26 15.673 2.993 -6.746 1.00 1.33 C ATOM 172 O LEU A 26 16.064 2.399 -5.748 1.00 0.99 O ATOM 173 CB LEU A 26 14.478 5.159 -6.332 1.00 2.04 C ATOM 174 CG LEU A 26 13.222 6.048 -6.424 1.00 2.38 C ATOM 175 CD1 LEU A 26 13.549 7.437 -5.860 1.00 2.73 C ATOM 176 CD2 LEU A 26 12.708 6.200 -7.864 1.00 3.72 C ATOM 0 H LEU A 26 13.874 2.715 -4.868 1.00 1.33 H new ATOM 0 HA LEU A 26 13.828 3.558 -7.676 1.00 1.61 H new ATOM 0 HB2 LEU A 26 14.864 5.217 -5.314 1.00 2.04 H new ATOM 0 HB3 LEU A 26 15.242 5.577 -6.988 1.00 2.04 H new ATOM 0 HG LEU A 26 12.436 5.563 -5.846 1.00 2.38 H new ATOM 0 HD11 LEU A 26 12.665 8.072 -5.922 1.00 2.73 H new ATOM 0 HD12 LEU A 26 13.857 7.344 -4.819 1.00 2.73 H new ATOM 0 HD13 LEU A 26 14.358 7.884 -6.439 1.00 2.73 H new ATOM 0 HD21 LEU A 26 11.823 6.836 -7.869 1.00 3.72 H new ATOM 0 HD22 LEU A 26 13.484 6.653 -8.481 1.00 3.72 H new ATOM 0 HD23 LEU A 26 12.453 5.219 -8.265 1.00 3.72 H new ATOM 188 N PRO A 27 16.442 3.119 -7.839 1.00 1.63 N ATOM 189 CA PRO A 27 17.888 2.927 -7.794 1.00 1.63 C ATOM 190 C PRO A 27 18.544 4.033 -6.952 1.00 1.81 C ATOM 191 O PRO A 27 17.857 4.866 -6.352 1.00 2.06 O ATOM 192 CB PRO A 27 18.343 2.955 -9.259 1.00 1.95 C ATOM 193 CG PRO A 27 17.294 3.797 -9.966 1.00 2.30 C ATOM 194 CD PRO A 27 16.024 3.628 -9.136 1.00 2.10 C ATOM 0 HA PRO A 27 18.177 1.988 -7.321 1.00 1.63 H new ATOM 0 HB2 PRO A 27 19.336 3.393 -9.358 1.00 1.95 H new ATOM 0 HB3 PRO A 27 18.394 1.950 -9.678 1.00 1.95 H new ATOM 0 HG2 PRO A 27 17.596 4.843 -10.016 1.00 2.30 H new ATOM 0 HG3 PRO A 27 17.143 3.459 -10.991 1.00 2.30 H new ATOM 0 HD2 PRO A 27 15.501 4.578 -9.029 1.00 2.10 H new ATOM 0 HD3 PRO A 27 15.334 2.937 -9.620 1.00 2.10 H new ATOM 202 N GLY A 28 19.879 4.051 -6.943 1.00 1.90 N ATOM 203 CA GLY A 28 20.628 5.301 -6.725 1.00 2.39 C ATOM 204 C GLY A 28 20.267 6.400 -7.733 1.00 3.04 C ATOM 205 O GLY A 28 20.310 6.113 -8.951 1.00 3.41 O ATOM 206 OXT GLY A 28 19.966 7.522 -7.272 1.00 3.39 O ATOM 0 H GLY A 28 20.463 3.226 -7.082 1.00 1.90 H new ATOM 0 HA2 GLY A 28 20.433 5.663 -5.716 1.00 2.39 H new ATOM 0 HA3 GLY A 28 21.696 5.094 -6.789 1.00 2.39 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -20.677 -2.803 8.715 1.00 2.04 N ATOM 212 CA PRO B 12 -20.395 -2.478 7.298 1.00 1.69 C ATOM 213 C PRO B 12 -19.733 -3.663 6.568 1.00 1.51 C ATOM 214 O PRO B 12 -20.093 -4.805 6.851 1.00 1.77 O ATOM 215 CB PRO B 12 -19.584 -1.170 7.344 1.00 1.59 C ATOM 216 CG PRO B 12 -20.059 -0.474 8.631 1.00 1.77 C ATOM 217 CD PRO B 12 -21.000 -1.485 9.291 1.00 2.09 C ATOM 0 HA PRO B 12 -21.290 -2.316 6.698 1.00 1.69 H new ATOM 0 HB2 PRO B 12 -18.512 -1.367 7.371 1.00 1.59 H new ATOM 0 HB3 PRO B 12 -19.773 -0.553 6.465 1.00 1.59 H new ATOM 0 HG2 PRO B 12 -19.220 -0.229 9.282 1.00 1.77 H new ATOM 0 HG3 PRO B 12 -20.574 0.461 8.409 1.00 1.77 H new ATOM 0 HD2 PRO B 12 -20.864 -1.491 10.372 1.00 2.09 H new ATOM 0 HD3 PRO B 12 -22.042 -1.225 9.102 1.00 2.09 H new ATOM 225 N GLY B 13 -18.752 -3.422 5.693 1.00 1.26 N ATOM 226 CA GLY B 13 -17.597 -4.319 5.557 1.00 1.18 C ATOM 227 C GLY B 13 -16.660 -4.237 6.776 1.00 1.26 C ATOM 228 O GLY B 13 -16.868 -3.375 7.637 1.00 1.38 O ATOM 0 H GLY B 13 -18.733 -2.615 5.069 1.00 1.26 H new ATOM 0 HA2 GLY B 13 -17.946 -5.344 5.436 1.00 1.18 H new ATOM 0 HA3 GLY B 13 -17.042 -4.062 4.655 1.00 1.18 H new ATOM 232 N PRO B 14 -15.629 -5.096 6.843 1.00 1.43 N ATOM 233 CA PRO B 14 -14.433 -4.863 7.642 1.00 1.64 C ATOM 234 C PRO B 14 -13.589 -3.746 7.006 1.00 1.57 C ATOM 235 O PRO B 14 -13.767 -3.408 5.833 1.00 2.63 O ATOM 236 CB PRO B 14 -13.691 -6.202 7.639 1.00 1.97 C ATOM 237 CG PRO B 14 -14.020 -6.753 6.253 1.00 1.91 C ATOM 238 CD PRO B 14 -15.460 -6.285 6.024 1.00 1.63 C ATOM 0 HA PRO B 14 -14.657 -4.538 8.658 1.00 1.64 H new ATOM 0 HB2 PRO B 14 -12.618 -6.073 7.781 1.00 1.97 H new ATOM 0 HB3 PRO B 14 -14.040 -6.862 8.433 1.00 1.97 H new ATOM 0 HG2 PRO B 14 -13.344 -6.362 5.493 1.00 1.91 H new ATOM 0 HG3 PRO B 14 -13.940 -7.840 6.222 1.00 1.91 H new ATOM 0 HD2 PRO B 14 -15.635 -6.062 4.972 1.00 1.63 H new ATOM 0 HD3 PRO B 14 -16.172 -7.060 6.309 1.00 1.63 H new ATOM 246 N GLN B 15 -12.664 -3.181 7.783 1.00 1.03 N ATOM 247 CA GLN B 15 -11.763 -2.109 7.353 1.00 0.90 C ATOM 248 C GLN B 15 -10.732 -2.604 6.326 1.00 0.95 C ATOM 249 O GLN B 15 -10.157 -3.680 6.488 1.00 1.74 O ATOM 250 CB GLN B 15 -11.143 -1.483 8.620 1.00 1.42 C ATOM 251 CG GLN B 15 -9.945 -0.535 8.415 1.00 1.60 C ATOM 252 CD GLN B 15 -8.635 -1.167 8.887 1.00 2.53 C ATOM 253 OE1 GLN B 15 -8.001 -0.703 9.819 1.00 3.63 O ATOM 254 NE2 GLN B 15 -8.206 -2.273 8.322 1.00 3.51 N ATOM 0 H GLN B 15 -12.516 -3.462 8.752 1.00 1.03 H new ATOM 0 HA GLN B 15 -12.311 -1.333 6.818 1.00 0.90 H new ATOM 0 HB2 GLN B 15 -11.925 -0.933 9.144 1.00 1.42 H new ATOM 0 HB3 GLN B 15 -10.826 -2.292 9.278 1.00 1.42 H new ATOM 0 HG2 GLN B 15 -9.864 -0.275 7.360 1.00 1.60 H new ATOM 0 HG3 GLN B 15 -10.118 0.393 8.960 1.00 1.60 H new ATOM 0 HE21 GLN B 15 -8.721 -2.679 7.541 1.00 3.51 H new ATOM 0 HE22 GLN B 15 -7.358 -2.725 8.665 1.00 3.51 H new ATOM 263 N GLY B 16 -10.466 -1.791 5.292 1.00 0.69 N ATOM 264 CA GLY B 16 -9.591 -2.137 4.167 1.00 0.80 C ATOM 265 C GLY B 16 -8.171 -2.514 4.573 1.00 1.05 C ATOM 266 O GLY B 16 -7.603 -1.937 5.499 1.00 1.21 O ATOM 0 H GLY B 16 -10.863 -0.855 5.215 1.00 0.69 H new ATOM 0 HA2 GLY B 16 -10.034 -2.969 3.620 1.00 0.80 H new ATOM 0 HA3 GLY B 16 -9.548 -1.291 3.481 1.00 0.80 H new ATOM 270 N ILE B 17 -7.591 -3.490 3.879 1.00 1.28 N ATOM 271 CA ILE B 17 -6.251 -4.020 4.172 1.00 1.58 C ATOM 272 C ILE B 17 -5.165 -3.026 3.742 1.00 1.47 C ATOM 273 O ILE B 17 -5.296 -2.350 2.734 1.00 1.40 O ATOM 274 CB ILE B 17 -6.077 -5.414 3.519 1.00 1.95 C ATOM 275 CG1 ILE B 17 -7.128 -6.442 4.009 1.00 2.69 C ATOM 276 CG2 ILE B 17 -4.661 -5.984 3.737 1.00 2.55 C ATOM 277 CD1 ILE B 17 -7.190 -6.672 5.526 1.00 4.56 C ATOM 0 H ILE B 17 -8.041 -3.945 3.085 1.00 1.28 H new ATOM 0 HA ILE B 17 -6.142 -4.150 5.249 1.00 1.58 H new ATOM 0 HB ILE B 17 -6.232 -5.252 2.452 1.00 1.95 H new ATOM 0 HG12 ILE B 17 -8.111 -6.115 3.671 1.00 2.69 H new ATOM 0 HG13 ILE B 17 -6.926 -7.397 3.525 1.00 2.69 H new ATOM 0 HG21 ILE B 17 -4.585 -6.962 3.262 1.00 2.55 H new ATOM 0 HG22 ILE B 17 -3.926 -5.310 3.298 1.00 2.55 H new ATOM 0 HG23 ILE B 17 -4.469 -6.084 4.805 1.00 2.55 H new ATOM 0 HD11 ILE B 17 -7.960 -7.410 5.751 1.00 4.56 H new ATOM 0 HD12 ILE B 17 -6.225 -7.036 5.879 1.00 4.56 H new ATOM 0 HD13 ILE B 17 -7.429 -5.734 6.027 1.00 4.56 H new ATOM 289 N ALA B 18 -4.090 -2.921 4.520 1.00 1.57 N ATOM 290 CA ALA B 18 -2.965 -2.026 4.265 1.00 1.53 C ATOM 291 C ALA B 18 -2.344 -2.135 2.856 1.00 1.45 C ATOM 292 O ALA B 18 -2.094 -3.218 2.312 1.00 1.53 O ATOM 293 CB ALA B 18 -1.908 -2.241 5.358 1.00 1.58 C ATOM 0 H ALA B 18 -3.975 -3.473 5.370 1.00 1.57 H new ATOM 0 HA ALA B 18 -3.360 -1.010 4.298 1.00 1.53 H new ATOM 0 HB1 ALA B 18 -1.061 -1.578 5.180 1.00 1.58 H new ATOM 0 HB2 ALA B 18 -2.343 -2.021 6.333 1.00 1.58 H new ATOM 0 HB3 ALA B 18 -1.569 -3.277 5.338 1.00 1.58 H new ATOM 299 N GLY B 19 -2.020 -0.958 2.314 1.00 1.36 N ATOM 300 CA GLY B 19 -1.353 -0.757 1.036 1.00 1.36 C ATOM 301 C GLY B 19 0.075 -1.285 1.057 1.00 1.33 C ATOM 302 O GLY B 19 0.804 -1.172 2.041 1.00 1.62 O ATOM 0 H GLY B 19 -2.229 -0.077 2.784 1.00 1.36 H new ATOM 0 HA2 GLY B 19 -1.915 -1.260 0.249 1.00 1.36 H new ATOM 0 HA3 GLY B 19 -1.345 0.306 0.793 1.00 1.36 H new ATOM 306 N GLN B 20 0.476 -1.872 -0.063 1.00 1.21 N ATOM 307 CA GLN B 20 1.760 -2.564 -0.190 1.00 1.28 C ATOM 308 C GLN B 20 2.904 -1.563 -0.408 1.00 1.18 C ATOM 309 O GLN B 20 2.674 -0.507 -0.986 1.00 1.29 O ATOM 310 CB GLN B 20 1.704 -3.584 -1.343 1.00 1.69 C ATOM 311 CG GLN B 20 0.425 -4.448 -1.386 1.00 2.42 C ATOM 312 CD GLN B 20 -0.768 -3.732 -2.029 1.00 2.67 C ATOM 313 OE1 GLN B 20 -0.692 -3.275 -3.164 1.00 2.96 O ATOM 314 NE2 GLN B 20 -1.863 -3.536 -1.319 1.00 3.29 N ATOM 0 H GLN B 20 -0.082 -1.884 -0.917 1.00 1.21 H new ATOM 0 HA GLN B 20 1.955 -3.099 0.740 1.00 1.28 H new ATOM 0 HB2 GLN B 20 1.794 -3.048 -2.288 1.00 1.69 H new ATOM 0 HB3 GLN B 20 2.568 -4.244 -1.267 1.00 1.69 H new ATOM 0 HG2 GLN B 20 0.632 -5.364 -1.940 1.00 2.42 H new ATOM 0 HG3 GLN B 20 0.159 -4.742 -0.371 1.00 2.42 H new ATOM 0 HE21 GLN B 20 -1.933 -3.914 -0.374 1.00 3.29 H new ATOM 0 HE22 GLN B 20 -2.640 -3.007 -1.715 1.00 3.29 H new ATOM 323 N ARG B 21 4.136 -1.888 0.008 1.00 1.25 N ATOM 324 CA ARG B 21 5.312 -1.024 -0.205 1.00 1.30 C ATOM 325 C ARG B 21 5.598 -0.776 -1.697 1.00 1.23 C ATOM 326 O ARG B 21 5.389 -1.654 -2.541 1.00 1.22 O ATOM 327 CB ARG B 21 6.562 -1.615 0.489 1.00 1.49 C ATOM 328 CG ARG B 21 6.996 -0.778 1.701 1.00 2.04 C ATOM 329 CD ARG B 21 8.214 -1.380 2.411 1.00 1.96 C ATOM 330 NE ARG B 21 8.507 -0.680 3.675 1.00 3.40 N ATOM 331 CZ ARG B 21 9.561 -0.857 4.460 1.00 4.28 C ATOM 332 NH1 ARG B 21 10.548 -1.677 4.153 1.00 4.40 N ATOM 333 NH2 ARG B 21 9.623 -0.199 5.595 1.00 5.78 N ATOM 0 H ARG B 21 4.348 -2.755 0.501 1.00 1.25 H new ATOM 0 HA ARG B 21 5.077 -0.059 0.245 1.00 1.30 H new ATOM 0 HB2 ARG B 21 6.350 -2.635 0.810 1.00 1.49 H new ATOM 0 HB3 ARG B 21 7.382 -1.670 -0.227 1.00 1.49 H new ATOM 0 HG2 ARG B 21 7.231 0.236 1.376 1.00 2.04 H new ATOM 0 HG3 ARG B 21 6.167 -0.703 2.405 1.00 2.04 H new ATOM 0 HD2 ARG B 21 8.033 -2.436 2.613 1.00 1.96 H new ATOM 0 HD3 ARG B 21 9.082 -1.325 1.754 1.00 1.96 H new ATOM 0 HE ARG B 21 7.825 0.016 3.978 1.00 3.40 H new ATOM 0 HH11 ARG B 21 10.519 -2.206 3.281 1.00 4.40 H new ATOM 0 HH12 ARG B 21 11.340 -1.782 4.787 1.00 4.40 H new ATOM 0 HH21 ARG B 21 8.869 0.435 5.859 1.00 5.78 H new ATOM 0 HH22 ARG B 21 10.426 -0.322 6.212 1.00 5.78 H new ATOM 347 N GLY B 22 6.173 0.393 -1.996 1.00 1.49 N ATOM 348 CA GLY B 22 6.741 0.693 -3.313 1.00 1.77 C ATOM 349 C GLY B 22 7.871 -0.264 -3.702 1.00 1.59 C ATOM 350 O GLY B 22 8.557 -0.809 -2.837 1.00 2.06 O ATOM 0 H GLY B 22 6.258 1.160 -1.329 1.00 1.49 H new ATOM 0 HA2 GLY B 22 5.953 0.642 -4.064 1.00 1.77 H new ATOM 0 HA3 GLY B 22 7.119 1.715 -3.317 1.00 1.77 H new ATOM 354 N VAL B 23 8.070 -0.452 -5.008 1.00 1.44 N ATOM 355 CA VAL B 23 8.878 -1.561 -5.542 1.00 1.64 C ATOM 356 C VAL B 23 10.381 -1.328 -5.374 1.00 1.33 C ATOM 357 O VAL B 23 10.864 -0.255 -5.698 1.00 1.41 O ATOM 358 CB VAL B 23 8.510 -1.921 -7.003 1.00 2.33 C ATOM 359 CG1 VAL B 23 9.237 -3.193 -7.471 1.00 2.90 C ATOM 360 CG2 VAL B 23 6.991 -2.149 -7.140 1.00 3.16 C ATOM 0 H VAL B 23 7.679 0.156 -5.727 1.00 1.44 H new ATOM 0 HA VAL B 23 8.625 -2.430 -4.934 1.00 1.64 H new ATOM 0 HB VAL B 23 8.821 -1.081 -7.625 1.00 2.33 H new ATOM 0 HG11 VAL B 23 8.955 -3.415 -8.500 1.00 2.90 H new ATOM 0 HG12 VAL B 23 10.314 -3.038 -7.415 1.00 2.90 H new ATOM 0 HG13 VAL B 23 8.957 -4.029 -6.829 1.00 2.90 H new ATOM 0 HG21 VAL B 23 6.753 -2.401 -8.173 1.00 3.16 H new ATOM 0 HG22 VAL B 23 6.686 -2.967 -6.488 1.00 3.16 H new ATOM 0 HG23 VAL B 23 6.460 -1.241 -6.856 1.00 3.16 H new ATOM 370 N VAL B 24 11.087 -2.328 -4.837 1.00 1.55 N ATOM 371 CA VAL B 24 12.447 -2.214 -4.268 1.00 1.58 C ATOM 372 C VAL B 24 13.533 -1.732 -5.245 1.00 1.47 C ATOM 373 O VAL B 24 13.391 -1.837 -6.463 1.00 1.38 O ATOM 374 CB VAL B 24 12.901 -3.527 -3.584 1.00 1.92 C ATOM 375 CG1 VAL B 24 11.900 -3.934 -2.484 1.00 2.78 C ATOM 376 CG2 VAL B 24 13.059 -4.693 -4.575 1.00 2.65 C ATOM 0 H VAL B 24 10.719 -3.278 -4.781 1.00 1.55 H new ATOM 0 HA VAL B 24 12.345 -1.425 -3.523 1.00 1.58 H new ATOM 0 HB VAL B 24 13.880 -3.324 -3.150 1.00 1.92 H new ATOM 0 HG11 VAL B 24 12.233 -4.859 -2.013 1.00 2.78 H new ATOM 0 HG12 VAL B 24 11.843 -3.145 -1.734 1.00 2.78 H new ATOM 0 HG13 VAL B 24 10.916 -4.087 -2.926 1.00 2.78 H new ATOM 0 HG21 VAL B 24 13.379 -5.586 -4.038 1.00 2.65 H new ATOM 0 HG22 VAL B 24 12.105 -4.886 -5.065 1.00 2.65 H new ATOM 0 HG23 VAL B 24 13.806 -4.434 -5.326 1.00 2.65 H new ATOM 386 N GLY B 25 14.613 -1.188 -4.673 1.00 1.70 N ATOM 387 CA GLY B 25 15.644 -0.431 -5.359 1.00 1.77 C ATOM 388 C GLY B 25 16.801 -1.249 -5.910 1.00 1.50 C ATOM 389 O GLY B 25 16.810 -2.478 -5.827 1.00 1.70 O ATOM 0 H GLY B 25 14.792 -1.272 -3.672 1.00 1.70 H new ATOM 0 HA2 GLY B 25 15.183 0.114 -6.183 1.00 1.77 H new ATOM 0 HA3 GLY B 25 16.044 0.312 -4.669 1.00 1.77 H new ATOM 393 N LEU B 26 17.762 -0.538 -6.503 1.00 1.40 N ATOM 394 CA LEU B 26 18.857 -1.132 -7.273 1.00 1.70 C ATOM 395 C LEU B 26 20.224 -0.505 -6.926 1.00 1.59 C ATOM 396 O LEU B 26 20.340 0.728 -6.961 1.00 1.45 O ATOM 397 CB LEU B 26 18.637 -0.989 -8.795 1.00 2.27 C ATOM 398 CG LEU B 26 17.288 -1.419 -9.415 1.00 3.08 C ATOM 399 CD1 LEU B 26 16.158 -0.378 -9.292 1.00 4.89 C ATOM 400 CD2 LEU B 26 17.499 -1.642 -10.921 1.00 2.77 C ATOM 0 H LEU B 26 17.802 0.480 -6.461 1.00 1.40 H new ATOM 0 HA LEU B 26 18.862 -2.187 -6.999 1.00 1.70 H new ATOM 0 HB2 LEU B 26 18.794 0.059 -9.050 1.00 2.27 H new ATOM 0 HB3 LEU B 26 19.421 -1.559 -9.293 1.00 2.27 H new ATOM 0 HG LEU B 26 16.983 -2.310 -8.865 1.00 3.08 H new ATOM 0 HD11 LEU B 26 15.252 -0.768 -9.755 1.00 4.89 H new ATOM 0 HD12 LEU B 26 15.967 -0.171 -8.239 1.00 4.89 H new ATOM 0 HD13 LEU B 26 16.455 0.542 -9.795 1.00 4.89 H new ATOM 0 HD21 LEU B 26 16.558 -1.947 -11.379 1.00 2.77 H new ATOM 0 HD22 LEU B 26 17.844 -0.716 -11.381 1.00 2.77 H new ATOM 0 HD23 LEU B 26 18.245 -2.422 -11.072 1.00 2.77 H new ATOM 412 N PRO B 27 21.249 -1.338 -6.654 1.00 1.85 N ATOM 413 CA PRO B 27 22.644 -1.046 -6.981 1.00 2.04 C ATOM 414 C PRO B 27 22.972 -1.363 -8.461 1.00 2.49 C ATOM 415 O PRO B 27 22.144 -2.029 -9.130 1.00 2.67 O ATOM 416 CB PRO B 27 23.437 -1.959 -6.046 1.00 2.23 C ATOM 417 CG PRO B 27 22.594 -3.234 -6.063 1.00 2.47 C ATOM 418 CD PRO B 27 21.157 -2.718 -6.186 1.00 2.20 C ATOM 0 HA PRO B 27 22.880 0.011 -6.854 1.00 2.04 H new ATOM 0 HB2 PRO B 27 24.450 -2.134 -6.408 1.00 2.23 H new ATOM 0 HB3 PRO B 27 23.525 -1.540 -5.043 1.00 2.23 H new ATOM 0 HG2 PRO B 27 22.861 -3.879 -6.900 1.00 2.47 H new ATOM 0 HG3 PRO B 27 22.733 -3.818 -5.153 1.00 2.47 H new ATOM 0 HD2 PRO B 27 20.585 -3.327 -6.886 1.00 2.20 H new ATOM 0 HD3 PRO B 27 20.644 -2.768 -5.226 1.00 2.20 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -21.901 0.828 3.066 1.00 2.31 N ATOM 428 CA PRO C 11 -20.544 0.737 2.461 1.00 2.12 C ATOM 429 C PRO C 11 -19.819 -0.557 2.889 1.00 1.74 C ATOM 430 O PRO C 11 -20.219 -1.159 3.897 1.00 1.66 O ATOM 431 CB PRO C 11 -19.763 1.990 2.901 1.00 2.14 C ATOM 432 CG PRO C 11 -20.458 2.407 4.197 1.00 2.15 C ATOM 433 CD PRO C 11 -21.910 2.068 3.875 1.00 2.43 C ATOM 0 HA PRO C 11 -20.617 0.696 1.374 1.00 2.12 H new ATOM 0 HB2 PRO C 11 -18.708 1.769 3.064 1.00 2.14 H new ATOM 0 HB3 PRO C 11 -19.811 2.777 2.149 1.00 2.14 H new ATOM 0 HG2 PRO C 11 -20.087 1.853 5.060 1.00 2.15 H new ATOM 0 HG3 PRO C 11 -20.321 3.466 4.415 1.00 2.15 H new ATOM 0 HD2 PRO C 11 -22.484 1.926 4.791 1.00 2.43 H new ATOM 0 HD3 PRO C 11 -22.383 2.882 3.326 1.00 2.43 H new ATOM 443 N PRO C 12 -18.770 -0.968 2.151 1.00 1.61 N ATOM 444 CA PRO C 12 -17.835 -2.009 2.562 1.00 1.31 C ATOM 445 C PRO C 12 -16.915 -1.434 3.659 1.00 1.21 C ATOM 446 O PRO C 12 -17.420 -0.905 4.652 1.00 1.29 O ATOM 447 CB PRO C 12 -17.154 -2.433 1.254 1.00 1.43 C ATOM 448 CG PRO C 12 -17.085 -1.138 0.454 1.00 1.78 C ATOM 449 CD PRO C 12 -18.375 -0.422 0.853 1.00 1.86 C ATOM 0 HA PRO C 12 -18.271 -2.894 3.025 1.00 1.31 H new ATOM 0 HB2 PRO C 12 -16.162 -2.847 1.434 1.00 1.43 H new ATOM 0 HB3 PRO C 12 -17.729 -3.198 0.732 1.00 1.43 H new ATOM 0 HG2 PRO C 12 -16.202 -0.552 0.709 1.00 1.78 H new ATOM 0 HG3 PRO C 12 -17.043 -1.327 -0.619 1.00 1.78 H new ATOM 0 HD2 PRO C 12 -18.217 0.655 0.917 1.00 1.86 H new ATOM 0 HD3 PRO C 12 -19.155 -0.586 0.110 1.00 1.86 H new ATOM 457 N GLY C 13 -15.591 -1.517 3.509 1.00 1.22 N ATOM 458 CA GLY C 13 -14.632 -0.868 4.405 1.00 1.18 C ATOM 459 C GLY C 13 -14.388 0.606 4.039 1.00 0.98 C ATOM 460 O GLY C 13 -14.439 0.952 2.855 1.00 1.22 O ATOM 0 H GLY C 13 -15.150 -2.042 2.754 1.00 1.22 H new ATOM 0 HA2 GLY C 13 -14.999 -0.929 5.430 1.00 1.18 H new ATOM 0 HA3 GLY C 13 -13.686 -1.408 4.372 1.00 1.18 H new ATOM 464 N PRO C 14 -14.109 1.476 5.029 1.00 0.90 N ATOM 465 CA PRO C 14 -13.700 2.853 4.791 1.00 1.21 C ATOM 466 C PRO C 14 -12.250 2.873 4.295 1.00 1.53 C ATOM 467 O PRO C 14 -11.316 2.811 5.093 1.00 2.96 O ATOM 468 CB PRO C 14 -13.880 3.562 6.140 1.00 1.52 C ATOM 469 CG PRO C 14 -13.639 2.448 7.161 1.00 1.46 C ATOM 470 CD PRO C 14 -14.207 1.216 6.461 1.00 1.03 C ATOM 0 HA PRO C 14 -14.286 3.356 4.022 1.00 1.21 H new ATOM 0 HB2 PRO C 14 -13.170 4.380 6.262 1.00 1.52 H new ATOM 0 HB3 PRO C 14 -14.878 3.989 6.239 1.00 1.52 H new ATOM 0 HG2 PRO C 14 -12.580 2.331 7.389 1.00 1.46 H new ATOM 0 HG3 PRO C 14 -14.148 2.647 8.104 1.00 1.46 H new ATOM 0 HD2 PRO C 14 -13.646 0.322 6.733 1.00 1.03 H new ATOM 0 HD3 PRO C 14 -15.243 1.045 6.755 1.00 1.03 H new ATOM 478 N GLN C 15 -12.061 2.941 2.970 1.00 1.01 N ATOM 479 CA GLN C 15 -10.745 2.973 2.327 1.00 0.95 C ATOM 480 C GLN C 15 -9.960 1.700 2.711 1.00 1.18 C ATOM 481 O GLN C 15 -10.467 0.598 2.512 1.00 2.98 O ATOM 482 CB GLN C 15 -10.085 4.351 2.625 1.00 0.99 C ATOM 483 CG GLN C 15 -8.769 4.698 1.904 1.00 0.99 C ATOM 484 CD GLN C 15 -8.806 4.397 0.418 1.00 1.13 C ATOM 485 OE1 GLN C 15 -9.254 5.175 -0.397 1.00 1.47 O ATOM 486 NE2 GLN C 15 -8.381 3.222 0.016 1.00 1.10 N ATOM 0 H GLN C 15 -12.834 2.976 2.305 1.00 1.01 H new ATOM 0 HA GLN C 15 -10.787 2.925 1.239 1.00 0.95 H new ATOM 0 HB2 GLN C 15 -10.811 5.127 2.384 1.00 0.99 H new ATOM 0 HB3 GLN C 15 -9.902 4.408 3.698 1.00 0.99 H new ATOM 0 HG2 GLN C 15 -8.551 5.756 2.049 1.00 0.99 H new ATOM 0 HG3 GLN C 15 -7.953 4.139 2.361 1.00 0.99 H new ATOM 0 HE21 GLN C 15 -8.002 2.558 0.691 1.00 1.10 H new ATOM 0 HE22 GLN C 15 -8.430 2.973 -0.972 1.00 1.10 H new ATOM 495 N GLY C 16 -8.745 1.877 3.237 1.00 1.06 N ATOM 496 CA GLY C 16 -7.729 0.927 3.707 1.00 0.82 C ATOM 497 C GLY C 16 -6.460 1.706 4.081 1.00 0.87 C ATOM 498 O GLY C 16 -6.304 2.854 3.660 1.00 1.15 O ATOM 0 H GLY C 16 -8.402 2.829 3.361 1.00 1.06 H new ATOM 0 HA2 GLY C 16 -8.100 0.373 4.569 1.00 0.82 H new ATOM 0 HA3 GLY C 16 -7.508 0.196 2.930 1.00 0.82 H new ATOM 502 N ILE C 17 -5.545 1.129 4.863 1.00 0.89 N ATOM 503 CA ILE C 17 -4.330 1.860 5.294 1.00 1.10 C ATOM 504 C ILE C 17 -3.408 2.157 4.092 1.00 1.02 C ATOM 505 O ILE C 17 -3.326 1.365 3.157 1.00 0.90 O ATOM 506 CB ILE C 17 -3.598 1.152 6.467 1.00 1.32 C ATOM 507 CG1 ILE C 17 -4.549 0.760 7.627 1.00 1.62 C ATOM 508 CG2 ILE C 17 -2.486 2.055 7.038 1.00 1.64 C ATOM 509 CD1 ILE C 17 -5.014 -0.699 7.546 1.00 3.02 C ATOM 0 H ILE C 17 -5.611 0.173 5.212 1.00 0.89 H new ATOM 0 HA ILE C 17 -4.647 2.823 5.694 1.00 1.10 H new ATOM 0 HB ILE C 17 -3.177 0.239 6.046 1.00 1.32 H new ATOM 0 HG12 ILE C 17 -4.041 0.923 8.578 1.00 1.62 H new ATOM 0 HG13 ILE C 17 -5.420 1.415 7.614 1.00 1.62 H new ATOM 0 HG21 ILE C 17 -1.985 1.541 7.859 1.00 1.64 H new ATOM 0 HG22 ILE C 17 -1.762 2.280 6.255 1.00 1.64 H new ATOM 0 HG23 ILE C 17 -2.924 2.983 7.405 1.00 1.64 H new ATOM 0 HD11 ILE C 17 -5.677 -0.917 8.383 1.00 3.02 H new ATOM 0 HD12 ILE C 17 -5.548 -0.859 6.609 1.00 3.02 H new ATOM 0 HD13 ILE C 17 -4.148 -1.360 7.588 1.00 3.02 H new ATOM 521 N ALA C 18 -2.712 3.296 4.089 1.00 1.26 N ATOM 522 CA ALA C 18 -1.773 3.690 3.032 1.00 1.31 C ATOM 523 C ALA C 18 -0.405 2.981 3.144 1.00 1.26 C ATOM 524 O ALA C 18 0.090 2.742 4.246 1.00 1.29 O ATOM 525 CB ALA C 18 -1.620 5.218 3.061 1.00 1.58 C ATOM 0 H ALA C 18 -2.786 3.986 4.837 1.00 1.26 H new ATOM 0 HA ALA C 18 -2.181 3.374 2.072 1.00 1.31 H new ATOM 0 HB1 ALA C 18 -0.925 5.529 2.281 1.00 1.58 H new ATOM 0 HB2 ALA C 18 -2.590 5.684 2.889 1.00 1.58 H new ATOM 0 HB3 ALA C 18 -1.236 5.527 4.033 1.00 1.58 H new ATOM 531 N GLY C 19 0.219 2.688 1.998 1.00 1.25 N ATOM 532 CA GLY C 19 1.514 2.013 1.888 1.00 1.24 C ATOM 533 C GLY C 19 2.699 2.979 1.908 1.00 1.10 C ATOM 534 O GLY C 19 2.571 4.173 1.651 1.00 1.24 O ATOM 0 H GLY C 19 -0.180 2.924 1.089 1.00 1.25 H new ATOM 0 HA2 GLY C 19 1.618 1.303 2.709 1.00 1.24 H new ATOM 0 HA3 GLY C 19 1.539 1.436 0.963 1.00 1.24 H new ATOM 538 N GLN C 20 3.882 2.446 2.203 1.00 1.02 N ATOM 539 CA GLN C 20 5.107 3.225 2.383 1.00 1.02 C ATOM 540 C GLN C 20 5.860 3.474 1.072 1.00 0.84 C ATOM 541 O GLN C 20 5.731 2.706 0.113 1.00 0.82 O ATOM 542 CB GLN C 20 6.021 2.496 3.364 1.00 1.31 C ATOM 543 CG GLN C 20 5.532 2.765 4.787 1.00 1.78 C ATOM 544 CD GLN C 20 6.154 1.807 5.778 1.00 3.38 C ATOM 545 OE1 GLN C 20 7.193 1.193 5.560 1.00 4.31 O ATOM 546 NE2 GLN C 20 5.500 1.601 6.889 1.00 4.23 N ATOM 0 H GLN C 20 4.020 1.443 2.326 1.00 1.02 H new ATOM 0 HA GLN C 20 4.816 4.201 2.770 1.00 1.02 H new ATOM 0 HB2 GLN C 20 6.016 1.425 3.160 1.00 1.31 H new ATOM 0 HB3 GLN C 20 7.049 2.838 3.247 1.00 1.31 H new ATOM 0 HG2 GLN C 20 5.775 3.790 5.069 1.00 1.78 H new ATOM 0 HG3 GLN C 20 4.446 2.673 4.823 1.00 1.78 H new ATOM 0 HE21 GLN C 20 4.636 2.110 7.074 1.00 4.23 H new ATOM 0 HE22 GLN C 20 5.854 0.931 7.572 1.00 4.23 H new ATOM 555 N ARG C 21 6.734 4.491 1.078 1.00 0.98 N ATOM 556 CA ARG C 21 7.773 4.645 0.057 1.00 1.02 C ATOM 557 C ARG C 21 8.616 3.371 -0.010 1.00 0.95 C ATOM 558 O ARG C 21 8.962 2.782 1.018 1.00 1.03 O ATOM 559 CB ARG C 21 8.620 5.901 0.317 1.00 1.26 C ATOM 560 CG ARG C 21 9.380 6.505 -0.887 1.00 1.74 C ATOM 561 CD ARG C 21 10.620 5.777 -1.442 1.00 1.51 C ATOM 562 NE ARG C 21 11.482 6.701 -2.216 1.00 2.37 N ATOM 563 CZ ARG C 21 12.421 7.510 -1.727 1.00 2.62 C ATOM 564 NH1 ARG C 21 12.739 7.513 -0.448 1.00 2.79 N ATOM 565 NH2 ARG C 21 13.065 8.342 -2.523 1.00 3.62 N ATOM 0 H ARG C 21 6.739 5.224 1.787 1.00 0.98 H new ATOM 0 HA ARG C 21 7.307 4.789 -0.918 1.00 1.02 H new ATOM 0 HB2 ARG C 21 7.965 6.672 0.723 1.00 1.26 H new ATOM 0 HB3 ARG C 21 9.349 5.662 1.091 1.00 1.26 H new ATOM 0 HG2 ARG C 21 8.667 6.608 -1.705 1.00 1.74 H new ATOM 0 HG3 ARG C 21 9.690 7.512 -0.606 1.00 1.74 H new ATOM 0 HD2 ARG C 21 11.191 5.346 -0.619 1.00 1.51 H new ATOM 0 HD3 ARG C 21 10.305 4.950 -2.079 1.00 1.51 H new ATOM 0 HE ARG C 21 11.342 6.720 -3.226 1.00 2.37 H new ATOM 0 HH11 ARG C 21 12.262 6.884 0.198 1.00 2.79 H new ATOM 0 HH12 ARG C 21 13.463 8.144 -0.104 1.00 2.79 H new ATOM 0 HH21 ARG C 21 12.845 8.368 -3.519 1.00 3.62 H new ATOM 0 HH22 ARG C 21 13.783 8.959 -2.143 1.00 3.62 H new ATOM 579 N GLY C 22 8.942 2.953 -1.229 1.00 0.92 N ATOM 580 CA GLY C 22 9.689 1.725 -1.493 1.00 0.91 C ATOM 581 C GLY C 22 11.151 1.817 -1.078 1.00 0.90 C ATOM 582 O GLY C 22 11.685 2.903 -0.858 1.00 1.02 O ATOM 0 H GLY C 22 8.691 3.465 -2.075 1.00 0.92 H new ATOM 0 HA2 GLY C 22 9.218 0.898 -0.962 1.00 0.91 H new ATOM 0 HA3 GLY C 22 9.633 1.494 -2.557 1.00 0.91 H new ATOM 586 N VAL C 23 11.804 0.661 -1.015 1.00 0.95 N ATOM 587 CA VAL C 23 13.247 0.551 -0.761 1.00 1.07 C ATOM 588 C VAL C 23 14.008 1.216 -1.918 1.00 0.97 C ATOM 589 O VAL C 23 13.615 1.081 -3.071 1.00 0.90 O ATOM 590 CB VAL C 23 13.652 -0.929 -0.568 1.00 1.32 C ATOM 591 CG1 VAL C 23 15.157 -1.096 -0.350 1.00 1.78 C ATOM 592 CG2 VAL C 23 12.903 -1.549 0.629 1.00 1.52 C ATOM 0 H VAL C 23 11.345 -0.241 -1.140 1.00 0.95 H new ATOM 0 HA VAL C 23 13.506 1.069 0.162 1.00 1.07 H new ATOM 0 HB VAL C 23 13.378 -1.446 -1.488 1.00 1.32 H new ATOM 0 HG11 VAL C 23 15.391 -2.153 -0.220 1.00 1.78 H new ATOM 0 HG12 VAL C 23 15.695 -0.709 -1.215 1.00 1.78 H new ATOM 0 HG13 VAL C 23 15.459 -0.545 0.541 1.00 1.78 H new ATOM 0 HG21 VAL C 23 13.203 -2.590 0.746 1.00 1.52 H new ATOM 0 HG22 VAL C 23 13.147 -0.997 1.536 1.00 1.52 H new ATOM 0 HG23 VAL C 23 11.829 -1.499 0.451 1.00 1.52 H new ATOM 602 N VAL C 24 15.064 1.967 -1.608 1.00 1.16 N ATOM 603 CA VAL C 24 15.885 2.716 -2.575 1.00 1.33 C ATOM 604 C VAL C 24 17.209 1.975 -2.871 1.00 1.12 C ATOM 605 O VAL C 24 17.403 0.869 -2.361 1.00 1.08 O ATOM 606 CB VAL C 24 16.129 4.160 -2.079 1.00 1.93 C ATOM 607 CG1 VAL C 24 14.807 4.952 -2.052 1.00 3.12 C ATOM 608 CG2 VAL C 24 16.770 4.221 -0.680 1.00 2.10 C ATOM 0 H VAL C 24 15.387 2.078 -0.647 1.00 1.16 H new ATOM 0 HA VAL C 24 15.338 2.780 -3.516 1.00 1.33 H new ATOM 0 HB VAL C 24 16.829 4.605 -2.786 1.00 1.93 H new ATOM 0 HG11 VAL C 24 14.997 5.966 -1.700 1.00 3.12 H new ATOM 0 HG12 VAL C 24 14.385 4.989 -3.056 1.00 3.12 H new ATOM 0 HG13 VAL C 24 14.103 4.461 -1.380 1.00 3.12 H new ATOM 0 HG21 VAL C 24 16.915 5.262 -0.391 1.00 2.10 H new ATOM 0 HG22 VAL C 24 16.116 3.732 0.042 1.00 2.10 H new ATOM 0 HG23 VAL C 24 17.734 3.713 -0.699 1.00 2.10 H new ATOM 618 N GLY C 25 18.108 2.572 -3.670 1.00 1.23 N ATOM 619 CA GLY C 25 19.477 2.078 -3.905 1.00 1.24 C ATOM 620 C GLY C 25 20.343 1.955 -2.640 1.00 1.49 C ATOM 621 O GLY C 25 19.902 2.307 -1.542 1.00 1.86 O ATOM 0 H GLY C 25 17.900 3.429 -4.182 1.00 1.23 H new ATOM 0 HA2 GLY C 25 19.419 1.101 -4.385 1.00 1.24 H new ATOM 0 HA3 GLY C 25 19.975 2.748 -4.606 1.00 1.24 H new ATOM 625 N LEU C 26 21.545 1.387 -2.807 1.00 1.50 N ATOM 626 CA LEU C 26 22.439 0.943 -1.715 1.00 1.88 C ATOM 627 C LEU C 26 23.647 1.870 -1.462 1.00 2.28 C ATOM 628 O LEU C 26 24.393 2.136 -2.429 1.00 2.37 O ATOM 629 CB LEU C 26 22.917 -0.504 -1.988 1.00 1.90 C ATOM 630 CG LEU C 26 21.844 -1.557 -2.310 1.00 2.24 C ATOM 631 CD1 LEU C 26 22.484 -2.944 -2.325 1.00 3.07 C ATOM 632 CD2 LEU C 26 20.704 -1.585 -1.296 1.00 3.04 C ATOM 0 H LEU C 26 21.939 1.216 -3.732 1.00 1.50 H new ATOM 0 HA LEU C 26 21.846 0.984 -0.801 1.00 1.88 H new ATOM 0 HB2 LEU C 26 23.620 -0.475 -2.821 1.00 1.90 H new ATOM 0 HB3 LEU C 26 23.472 -0.845 -1.114 1.00 1.90 H new ATOM 0 HG LEU C 26 21.429 -1.286 -3.281 1.00 2.24 H new ATOM 0 HD11 LEU C 26 21.725 -3.692 -2.553 1.00 3.07 H new ATOM 0 HD12 LEU C 26 23.265 -2.976 -3.085 1.00 3.07 H new ATOM 0 HD13 LEU C 26 22.919 -3.155 -1.348 1.00 3.07 H new ATOM 0 HD21 LEU C 26 19.982 -2.349 -1.582 1.00 3.04 H new ATOM 0 HD22 LEU C 26 21.102 -1.813 -0.307 1.00 3.04 H new ATOM 0 HD23 LEU C 26 20.213 -0.612 -1.274 1.00 3.04 H new TER 644 LEU C 26