USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 325 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= -0.725 K(o=0.32,f=-4.4!) USER MOD Set 1.2: C 15 GLN : amide:sc= 1.04 K(o=0.32,f=-3.5) USER MOD Single : A 15 GLN : amide:sc= -1.22 X(o=-1.2,f=-0.82) USER MOD Single : B 15 GLN : amide:sc= -0.629! K(o=-0.63!,f=-0.036) USER MOD Single : B 20 GLN : amide:sc= 1.55 K(o=1.5,f=-4.6!) USER MOD Single : C 20 GLN : amide:sc= 1.91 K(o=1.9,f=-8.8!) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -17.495 -7.585 2.764 1.00 1.94 N ATOM 9 CA PRO A 14 -17.106 -6.695 1.684 1.00 1.78 C ATOM 10 C PRO A 14 -16.240 -5.623 2.351 1.00 1.54 C ATOM 11 O PRO A 14 -16.708 -4.914 3.233 1.00 1.38 O ATOM 12 CB PRO A 14 -18.413 -6.165 1.091 1.00 2.21 C ATOM 13 CG PRO A 14 -19.389 -6.192 2.269 1.00 2.35 C ATOM 14 CD PRO A 14 -18.863 -7.302 3.187 1.00 2.25 C ATOM 0 HA PRO A 14 -16.534 -7.141 0.870 1.00 1.78 H new ATOM 0 HB2 PRO A 14 -18.292 -5.157 0.695 1.00 2.21 H new ATOM 0 HB3 PRO A 14 -18.761 -6.790 0.269 1.00 2.21 H new ATOM 0 HG2 PRO A 14 -19.414 -5.232 2.784 1.00 2.35 H new ATOM 0 HG3 PRO A 14 -20.405 -6.402 1.936 1.00 2.35 H new ATOM 0 HD2 PRO A 14 -18.888 -6.986 4.230 1.00 2.25 H new ATOM 0 HD3 PRO A 14 -19.484 -8.194 3.110 1.00 2.25 H new ATOM 22 N GLN A 15 -14.948 -5.627 2.046 1.00 1.61 N ATOM 23 CA GLN A 15 -13.898 -4.921 2.775 1.00 1.27 C ATOM 24 C GLN A 15 -13.940 -3.401 2.615 1.00 1.17 C ATOM 25 O GLN A 15 -14.656 -2.854 1.781 1.00 1.58 O ATOM 26 CB GLN A 15 -12.543 -5.482 2.288 1.00 1.86 C ATOM 27 CG GLN A 15 -12.289 -6.918 2.779 1.00 1.23 C ATOM 28 CD GLN A 15 -12.285 -6.963 4.302 1.00 3.03 C ATOM 29 OE1 GLN A 15 -13.206 -7.462 4.946 1.00 4.41 O ATOM 30 NE2 GLN A 15 -11.312 -6.320 4.912 1.00 4.11 N ATOM 0 H GLN A 15 -14.586 -6.146 1.247 1.00 1.61 H new ATOM 0 HA GLN A 15 -14.049 -5.092 3.841 1.00 1.27 H new ATOM 0 HB2 GLN A 15 -12.516 -5.464 1.198 1.00 1.86 H new ATOM 0 HB3 GLN A 15 -11.739 -4.834 2.637 1.00 1.86 H new ATOM 0 HG2 GLN A 15 -13.060 -7.584 2.391 1.00 1.23 H new ATOM 0 HG3 GLN A 15 -11.334 -7.277 2.395 1.00 1.23 H new ATOM 0 HE21 GLN A 15 -10.553 -5.910 4.369 1.00 4.11 H new ATOM 0 HE22 GLN A 15 -11.317 -6.232 5.928 1.00 4.11 H new ATOM 39 N GLY A 16 -13.106 -2.700 3.386 1.00 1.02 N ATOM 40 CA GLY A 16 -12.758 -1.326 3.040 1.00 1.28 C ATOM 41 C GLY A 16 -12.059 -1.279 1.691 1.00 1.23 C ATOM 42 O GLY A 16 -11.311 -2.191 1.331 1.00 1.72 O ATOM 0 H GLY A 16 -12.668 -3.054 4.236 1.00 1.02 H new ATOM 0 HA2 GLY A 16 -13.658 -0.712 3.011 1.00 1.28 H new ATOM 0 HA3 GLY A 16 -12.109 -0.904 3.808 1.00 1.28 H new ATOM 46 N ILE A 17 -12.319 -0.199 0.955 1.00 1.14 N ATOM 47 CA ILE A 17 -11.670 0.087 -0.330 1.00 1.37 C ATOM 48 C ILE A 17 -10.165 0.051 -0.089 1.00 1.48 C ATOM 49 O ILE A 17 -9.707 0.746 0.819 1.00 1.69 O ATOM 50 CB ILE A 17 -12.084 1.466 -0.906 1.00 1.67 C ATOM 51 CG1 ILE A 17 -13.551 1.836 -0.591 1.00 1.91 C ATOM 52 CG2 ILE A 17 -11.780 1.473 -2.416 1.00 1.98 C ATOM 53 CD1 ILE A 17 -14.010 3.172 -1.186 1.00 2.38 C ATOM 0 H ILE A 17 -12.994 0.512 1.235 1.00 1.14 H new ATOM 0 HA ILE A 17 -11.978 -0.657 -1.064 1.00 1.37 H new ATOM 0 HB ILE A 17 -11.499 2.245 -0.417 1.00 1.67 H new ATOM 0 HG12 ILE A 17 -14.201 1.044 -0.964 1.00 1.91 H new ATOM 0 HG13 ILE A 17 -13.680 1.871 0.491 1.00 1.91 H new ATOM 0 HG21 ILE A 17 -12.065 2.436 -2.840 1.00 1.98 H new ATOM 0 HG22 ILE A 17 -10.714 1.308 -2.573 1.00 1.98 H new ATOM 0 HG23 ILE A 17 -12.346 0.680 -2.905 1.00 1.98 H new ATOM 0 HD11 ILE A 17 -15.051 3.352 -0.916 1.00 2.38 H new ATOM 0 HD12 ILE A 17 -13.389 3.977 -0.794 1.00 2.38 H new ATOM 0 HD13 ILE A 17 -13.918 3.138 -2.272 1.00 2.38 H new ATOM 65 N ALA A 18 -9.414 -0.758 -0.840 1.00 1.44 N ATOM 66 CA ALA A 18 -7.984 -0.927 -0.645 1.00 1.54 C ATOM 67 C ALA A 18 -7.253 0.422 -0.567 1.00 1.63 C ATOM 68 O ALA A 18 -7.690 1.430 -1.125 1.00 2.25 O ATOM 69 CB ALA A 18 -7.422 -1.843 -1.740 1.00 1.63 C ATOM 0 H ALA A 18 -9.791 -1.316 -1.606 1.00 1.44 H new ATOM 0 HA ALA A 18 -7.812 -1.407 0.318 1.00 1.54 H new ATOM 0 HB1 ALA A 18 -6.349 -1.970 -1.593 1.00 1.63 H new ATOM 0 HB2 ALA A 18 -7.912 -2.815 -1.688 1.00 1.63 H new ATOM 0 HB3 ALA A 18 -7.604 -1.396 -2.717 1.00 1.63 H new ATOM 75 N GLY A 19 -6.154 0.423 0.178 1.00 1.16 N ATOM 76 CA GLY A 19 -5.382 1.618 0.511 1.00 1.18 C ATOM 77 C GLY A 19 -4.712 2.281 -0.690 1.00 1.27 C ATOM 78 O GLY A 19 -4.635 1.728 -1.788 1.00 1.55 O ATOM 0 H GLY A 19 -5.763 -0.430 0.579 1.00 1.16 H new ATOM 0 HA2 GLY A 19 -6.041 2.341 0.991 1.00 1.18 H new ATOM 0 HA3 GLY A 19 -4.616 1.352 1.240 1.00 1.18 H new ATOM 82 N GLN A 20 -4.226 3.504 -0.475 1.00 1.31 N ATOM 83 CA GLN A 20 -3.634 4.319 -1.543 1.00 1.50 C ATOM 84 C GLN A 20 -2.263 3.775 -1.991 1.00 1.37 C ATOM 85 O GLN A 20 -1.678 2.911 -1.345 1.00 0.93 O ATOM 86 CB GLN A 20 -3.567 5.812 -1.158 1.00 1.64 C ATOM 87 CG GLN A 20 -4.888 6.398 -0.611 1.00 1.93 C ATOM 88 CD GLN A 20 -5.151 6.042 0.854 1.00 3.84 C ATOM 89 OE1 GLN A 20 -4.276 5.585 1.566 1.00 5.15 O ATOM 90 NE2 GLN A 20 -6.352 6.174 1.365 1.00 4.58 N ATOM 0 H GLN A 20 -4.230 3.958 0.438 1.00 1.31 H new ATOM 0 HA GLN A 20 -4.298 4.245 -2.404 1.00 1.50 H new ATOM 0 HB2 GLN A 20 -2.788 5.945 -0.407 1.00 1.64 H new ATOM 0 HB3 GLN A 20 -3.266 6.386 -2.034 1.00 1.64 H new ATOM 0 HG2 GLN A 20 -4.866 7.483 -0.715 1.00 1.93 H new ATOM 0 HG3 GLN A 20 -5.717 6.036 -1.219 1.00 1.93 H new ATOM 0 HE21 GLN A 20 -7.109 6.554 0.797 1.00 4.58 H new ATOM 0 HE22 GLN A 20 -6.529 5.897 2.331 1.00 4.58 H new ATOM 99 N ARG A 21 -1.752 4.245 -3.132 1.00 2.16 N ATOM 100 CA ARG A 21 -0.678 3.559 -3.851 1.00 2.11 C ATOM 101 C ARG A 21 0.674 3.569 -3.113 1.00 1.23 C ATOM 102 O ARG A 21 1.197 4.623 -2.754 1.00 1.60 O ATOM 103 CB ARG A 21 -0.564 4.181 -5.253 1.00 3.22 C ATOM 104 CG ARG A 21 0.186 3.278 -6.236 1.00 3.46 C ATOM 105 CD ARG A 21 -0.656 2.073 -6.684 1.00 3.31 C ATOM 106 NE ARG A 21 0.179 1.121 -7.431 1.00 3.32 N ATOM 107 CZ ARG A 21 -0.018 0.616 -8.642 1.00 3.98 C ATOM 108 NH1 ARG A 21 -1.094 0.883 -9.354 1.00 4.67 N ATOM 109 NH2 ARG A 21 0.889 -0.185 -9.157 1.00 4.43 N ATOM 0 H ARG A 21 -2.069 5.105 -3.580 1.00 2.16 H new ATOM 0 HA ARG A 21 -0.939 2.503 -3.922 1.00 2.11 H new ATOM 0 HB2 ARG A 21 -1.563 4.383 -5.640 1.00 3.22 H new ATOM 0 HB3 ARG A 21 -0.050 5.140 -5.181 1.00 3.22 H new ATOM 0 HG2 ARG A 21 0.477 3.860 -7.111 1.00 3.46 H new ATOM 0 HG3 ARG A 21 1.105 2.923 -5.770 1.00 3.46 H new ATOM 0 HD2 ARG A 21 -1.092 1.581 -5.815 1.00 3.31 H new ATOM 0 HD3 ARG A 21 -1.484 2.410 -7.308 1.00 3.31 H new ATOM 0 HE ARG A 21 1.024 0.806 -6.954 1.00 3.32 H new ATOM 0 HH11 ARG A 21 -1.815 1.499 -8.978 1.00 4.67 H new ATOM 0 HH12 ARG A 21 -1.206 0.474 -10.281 1.00 4.67 H new ATOM 0 HH21 ARG A 21 1.730 -0.411 -8.626 1.00 4.43 H new ATOM 0 HH22 ARG A 21 0.751 -0.581 -10.087 1.00 4.43 H new ATOM 123 N GLY A 22 1.320 2.402 -3.035 1.00 1.02 N ATOM 124 CA GLY A 22 2.692 2.239 -2.551 1.00 1.20 C ATOM 125 C GLY A 22 3.671 2.611 -3.648 1.00 1.34 C ATOM 126 O GLY A 22 4.010 1.776 -4.486 1.00 1.81 O ATOM 0 H GLY A 22 0.890 1.520 -3.315 1.00 1.02 H new ATOM 0 HA2 GLY A 22 2.856 2.868 -1.676 1.00 1.20 H new ATOM 0 HA3 GLY A 22 2.857 1.208 -2.238 1.00 1.20 H new ATOM 130 N VAL A 23 4.095 3.872 -3.647 1.00 1.29 N ATOM 131 CA VAL A 23 4.989 4.439 -4.679 1.00 1.53 C ATOM 132 C VAL A 23 6.319 3.671 -4.775 1.00 1.32 C ATOM 133 O VAL A 23 6.857 3.230 -3.764 1.00 1.13 O ATOM 134 CB VAL A 23 5.235 5.955 -4.492 1.00 1.89 C ATOM 135 CG1 VAL A 23 3.918 6.733 -4.647 1.00 2.64 C ATOM 136 CG2 VAL A 23 5.884 6.293 -3.141 1.00 1.90 C ATOM 0 H VAL A 23 3.831 4.544 -2.927 1.00 1.29 H new ATOM 0 HA VAL A 23 4.465 4.317 -5.627 1.00 1.53 H new ATOM 0 HB VAL A 23 5.937 6.255 -5.270 1.00 1.89 H new ATOM 0 HG11 VAL A 23 4.107 7.798 -4.513 1.00 2.64 H new ATOM 0 HG12 VAL A 23 3.508 6.560 -5.642 1.00 2.64 H new ATOM 0 HG13 VAL A 23 3.204 6.394 -3.896 1.00 2.64 H new ATOM 0 HG21 VAL A 23 6.032 7.370 -3.068 1.00 1.90 H new ATOM 0 HG22 VAL A 23 5.234 5.960 -2.332 1.00 1.90 H new ATOM 0 HG23 VAL A 23 6.847 5.789 -3.064 1.00 1.90 H new ATOM 146 N VAL A 24 6.818 3.474 -5.997 1.00 1.54 N ATOM 147 CA VAL A 24 7.967 2.609 -6.344 1.00 1.54 C ATOM 148 C VAL A 24 9.208 2.904 -5.471 1.00 1.37 C ATOM 149 O VAL A 24 9.459 4.055 -5.111 1.00 1.50 O ATOM 150 CB VAL A 24 8.293 2.729 -7.858 1.00 1.90 C ATOM 151 CG1 VAL A 24 9.276 1.642 -8.311 1.00 2.96 C ATOM 152 CG2 VAL A 24 7.019 2.576 -8.717 1.00 3.57 C ATOM 0 H VAL A 24 6.419 3.931 -6.817 1.00 1.54 H new ATOM 0 HA VAL A 24 7.682 1.579 -6.132 1.00 1.54 H new ATOM 0 HB VAL A 24 8.733 3.717 -7.995 1.00 1.90 H new ATOM 0 HG11 VAL A 24 9.481 1.757 -9.375 1.00 2.96 H new ATOM 0 HG12 VAL A 24 10.206 1.736 -7.750 1.00 2.96 H new ATOM 0 HG13 VAL A 24 8.841 0.659 -8.130 1.00 2.96 H new ATOM 0 HG21 VAL A 24 7.279 2.665 -9.772 1.00 3.57 H new ATOM 0 HG22 VAL A 24 6.572 1.599 -8.534 1.00 3.57 H new ATOM 0 HG23 VAL A 24 6.306 3.357 -8.452 1.00 3.57 H new ATOM 162 N GLY A 25 9.977 1.868 -5.097 1.00 1.21 N ATOM 163 CA GLY A 25 11.262 2.051 -4.393 1.00 1.09 C ATOM 164 C GLY A 25 12.317 2.723 -5.275 1.00 1.09 C ATOM 165 O GLY A 25 12.320 2.565 -6.493 1.00 1.64 O ATOM 0 H GLY A 25 9.733 0.893 -5.270 1.00 1.21 H new ATOM 0 HA2 GLY A 25 11.101 2.654 -3.499 1.00 1.09 H new ATOM 0 HA3 GLY A 25 11.633 1.081 -4.061 1.00 1.09 H new ATOM 169 N LEU A 26 13.206 3.501 -4.656 1.00 0.98 N ATOM 170 CA LEU A 26 14.318 4.154 -5.357 1.00 1.09 C ATOM 171 C LEU A 26 15.524 3.202 -5.473 1.00 0.96 C ATOM 172 O LEU A 26 15.644 2.294 -4.654 1.00 0.87 O ATOM 173 CB LEU A 26 14.723 5.448 -4.616 1.00 1.43 C ATOM 174 CG LEU A 26 13.810 6.678 -4.794 1.00 1.75 C ATOM 175 CD1 LEU A 26 13.776 7.175 -6.247 1.00 2.96 C ATOM 176 CD2 LEU A 26 12.380 6.449 -4.284 1.00 3.26 C ATOM 0 H LEU A 26 13.178 3.698 -3.656 1.00 0.98 H new ATOM 0 HA LEU A 26 13.990 4.411 -6.364 1.00 1.09 H new ATOM 0 HB2 LEU A 26 14.782 5.223 -3.551 1.00 1.43 H new ATOM 0 HB3 LEU A 26 15.727 5.723 -4.940 1.00 1.43 H new ATOM 0 HG LEU A 26 14.260 7.453 -4.174 1.00 1.75 H new ATOM 0 HD11 LEU A 26 13.120 8.042 -6.320 1.00 2.96 H new ATOM 0 HD12 LEU A 26 14.782 7.454 -6.560 1.00 2.96 H new ATOM 0 HD13 LEU A 26 13.402 6.382 -6.894 1.00 2.96 H new ATOM 0 HD21 LEU A 26 11.790 7.352 -4.439 1.00 3.26 H new ATOM 0 HD22 LEU A 26 11.927 5.622 -4.830 1.00 3.26 H new ATOM 0 HD23 LEU A 26 12.407 6.211 -3.221 1.00 3.26 H new ATOM 188 N PRO A 27 16.429 3.403 -6.444 1.00 1.15 N ATOM 189 CA PRO A 27 17.800 2.909 -6.382 1.00 1.24 C ATOM 190 C PRO A 27 18.662 3.923 -5.615 1.00 1.35 C ATOM 191 O PRO A 27 18.132 4.679 -4.796 1.00 1.51 O ATOM 192 CB PRO A 27 18.173 2.745 -7.860 1.00 1.66 C ATOM 193 CG PRO A 27 17.486 3.941 -8.519 1.00 1.78 C ATOM 194 CD PRO A 27 16.226 4.157 -7.674 1.00 1.47 C ATOM 0 HA PRO A 27 17.943 1.970 -5.848 1.00 1.24 H new ATOM 0 HB2 PRO A 27 19.253 2.766 -8.009 1.00 1.66 H new ATOM 0 HB3 PRO A 27 17.814 1.799 -8.265 1.00 1.66 H new ATOM 0 HG2 PRO A 27 18.127 4.823 -8.513 1.00 1.78 H new ATOM 0 HG3 PRO A 27 17.238 3.735 -9.560 1.00 1.78 H new ATOM 0 HD2 PRO A 27 16.076 5.216 -7.462 1.00 1.47 H new ATOM 0 HD3 PRO A 27 15.338 3.809 -8.202 1.00 1.47 H new ATOM 202 N GLY A 28 19.969 3.950 -5.886 1.00 1.54 N ATOM 203 CA GLY A 28 20.750 5.195 -5.788 1.00 2.04 C ATOM 204 C GLY A 28 20.376 6.236 -6.853 1.00 2.70 C ATOM 205 O GLY A 28 20.454 5.892 -8.053 1.00 3.09 O ATOM 206 OXT GLY A 28 20.027 7.370 -6.455 1.00 3.08 O ATOM 0 H GLY A 28 20.509 3.134 -6.173 1.00 1.54 H new ATOM 0 HA2 GLY A 28 20.604 5.630 -4.799 1.00 2.04 H new ATOM 0 HA3 GLY A 28 21.810 4.958 -5.879 1.00 2.04 H new ATOM 211 N PRO B 12 -20.702 -5.112 8.760 1.00 3.02 N ATOM 212 CA PRO B 12 -20.206 -4.245 7.665 1.00 2.15 C ATOM 213 C PRO B 12 -18.901 -4.758 7.046 1.00 1.65 C ATOM 214 O PRO B 12 -18.504 -5.890 7.325 1.00 2.00 O ATOM 215 CB PRO B 12 -20.077 -2.834 8.272 1.00 2.22 C ATOM 216 CG PRO B 12 -20.998 -2.840 9.502 1.00 3.04 C ATOM 217 CD PRO B 12 -21.633 -4.230 9.490 1.00 3.50 C ATOM 0 HA PRO B 12 -20.899 -4.240 6.824 1.00 2.15 H new ATOM 0 HB2 PRO B 12 -19.046 -2.619 8.553 1.00 2.22 H new ATOM 0 HB3 PRO B 12 -20.379 -2.069 7.557 1.00 2.22 H new ATOM 0 HG2 PRO B 12 -20.437 -2.667 10.420 1.00 3.04 H new ATOM 0 HG3 PRO B 12 -21.753 -2.057 9.437 1.00 3.04 H new ATOM 0 HD2 PRO B 12 -21.793 -4.592 10.506 1.00 3.50 H new ATOM 0 HD3 PRO B 12 -22.608 -4.207 9.002 1.00 3.50 H new ATOM 225 N GLY B 13 -18.217 -3.925 6.258 1.00 1.16 N ATOM 226 CA GLY B 13 -16.785 -4.089 6.021 1.00 1.04 C ATOM 227 C GLY B 13 -15.985 -3.528 7.202 1.00 1.07 C ATOM 228 O GLY B 13 -16.332 -2.454 7.693 1.00 1.31 O ATOM 0 H GLY B 13 -18.634 -3.130 5.774 1.00 1.16 H new ATOM 0 HA2 GLY B 13 -16.551 -5.144 5.882 1.00 1.04 H new ATOM 0 HA3 GLY B 13 -16.500 -3.576 5.103 1.00 1.04 H new ATOM 232 N PRO B 14 -14.939 -4.227 7.669 1.00 1.10 N ATOM 233 CA PRO B 14 -13.886 -3.632 8.475 1.00 1.37 C ATOM 234 C PRO B 14 -12.955 -2.827 7.557 1.00 1.33 C ATOM 235 O PRO B 14 -13.115 -2.844 6.336 1.00 2.27 O ATOM 236 CB PRO B 14 -13.171 -4.830 9.107 1.00 1.66 C ATOM 237 CG PRO B 14 -13.234 -5.863 7.983 1.00 1.54 C ATOM 238 CD PRO B 14 -14.596 -5.599 7.337 1.00 1.24 C ATOM 0 HA PRO B 14 -14.246 -2.943 9.239 1.00 1.37 H new ATOM 0 HB2 PRO B 14 -12.145 -4.592 9.386 1.00 1.66 H new ATOM 0 HB3 PRO B 14 -13.675 -5.177 10.009 1.00 1.66 H new ATOM 0 HG2 PRO B 14 -12.419 -5.733 7.271 1.00 1.54 H new ATOM 0 HG3 PRO B 14 -13.162 -6.880 8.367 1.00 1.54 H new ATOM 0 HD2 PRO B 14 -14.549 -5.739 6.257 1.00 1.24 H new ATOM 0 HD3 PRO B 14 -15.348 -6.291 7.716 1.00 1.24 H new ATOM 246 N GLN B 15 -11.959 -2.164 8.148 1.00 1.34 N ATOM 247 CA GLN B 15 -10.829 -1.538 7.455 1.00 1.25 C ATOM 248 C GLN B 15 -10.286 -2.413 6.311 1.00 1.21 C ATOM 249 O GLN B 15 -10.150 -3.634 6.427 1.00 1.75 O ATOM 250 CB GLN B 15 -9.765 -1.178 8.514 1.00 1.50 C ATOM 251 CG GLN B 15 -8.398 -0.718 7.967 1.00 1.80 C ATOM 252 CD GLN B 15 -7.312 -1.797 8.010 1.00 3.25 C ATOM 253 OE1 GLN B 15 -6.172 -1.520 8.327 1.00 4.38 O ATOM 254 NE2 GLN B 15 -7.592 -3.053 7.733 1.00 4.18 N ATOM 0 H GLN B 15 -11.915 -2.043 9.160 1.00 1.34 H new ATOM 0 HA GLN B 15 -11.154 -0.624 6.957 1.00 1.25 H new ATOM 0 HB2 GLN B 15 -10.165 -0.387 9.149 1.00 1.50 H new ATOM 0 HB3 GLN B 15 -9.606 -2.048 9.151 1.00 1.50 H new ATOM 0 HG2 GLN B 15 -8.524 -0.386 6.937 1.00 1.80 H new ATOM 0 HG3 GLN B 15 -8.061 0.145 8.541 1.00 1.80 H new ATOM 0 HE21 GLN B 15 -8.540 -3.317 7.464 1.00 4.18 H new ATOM 0 HE22 GLN B 15 -6.861 -3.762 7.788 1.00 4.18 H new ATOM 263 N GLY B 16 -9.974 -1.754 5.198 1.00 0.84 N ATOM 264 CA GLY B 16 -9.578 -2.360 3.929 1.00 0.74 C ATOM 265 C GLY B 16 -8.168 -2.943 3.898 1.00 0.86 C ATOM 266 O GLY B 16 -7.328 -2.701 4.762 1.00 1.05 O ATOM 0 H GLY B 16 -9.991 -0.735 5.154 1.00 0.84 H new ATOM 0 HA2 GLY B 16 -10.287 -3.152 3.686 1.00 0.74 H new ATOM 0 HA3 GLY B 16 -9.660 -1.608 3.144 1.00 0.74 H new ATOM 270 N ILE B 17 -7.904 -3.701 2.838 1.00 0.95 N ATOM 271 CA ILE B 17 -6.563 -4.219 2.524 1.00 1.22 C ATOM 272 C ILE B 17 -5.589 -3.050 2.281 1.00 1.19 C ATOM 273 O ILE B 17 -5.952 -2.050 1.665 1.00 1.13 O ATOM 274 CB ILE B 17 -6.615 -5.183 1.313 1.00 1.49 C ATOM 275 CG1 ILE B 17 -7.791 -6.193 1.356 1.00 1.88 C ATOM 276 CG2 ILE B 17 -5.285 -5.944 1.169 1.00 2.06 C ATOM 277 CD1 ILE B 17 -7.873 -7.062 2.621 1.00 2.79 C ATOM 0 H ILE B 17 -8.616 -3.979 2.163 1.00 0.95 H new ATOM 0 HA ILE B 17 -6.196 -4.792 3.376 1.00 1.22 H new ATOM 0 HB ILE B 17 -6.784 -4.548 0.444 1.00 1.49 H new ATOM 0 HG12 ILE B 17 -8.725 -5.640 1.255 1.00 1.88 H new ATOM 0 HG13 ILE B 17 -7.714 -6.850 0.490 1.00 1.88 H new ATOM 0 HG21 ILE B 17 -5.341 -6.616 0.313 1.00 2.06 H new ATOM 0 HG22 ILE B 17 -4.473 -5.232 1.019 1.00 2.06 H new ATOM 0 HG23 ILE B 17 -5.097 -6.523 2.073 1.00 2.06 H new ATOM 0 HD11 ILE B 17 -8.730 -7.732 2.548 1.00 2.79 H new ATOM 0 HD12 ILE B 17 -6.960 -7.650 2.718 1.00 2.79 H new ATOM 0 HD13 ILE B 17 -7.987 -6.422 3.496 1.00 2.79 H new ATOM 289 N ALA B 18 -4.351 -3.163 2.766 1.00 1.36 N ATOM 290 CA ALA B 18 -3.287 -2.191 2.501 1.00 1.42 C ATOM 291 C ALA B 18 -2.941 -2.126 1.000 1.00 1.51 C ATOM 292 O ALA B 18 -2.921 -3.166 0.347 1.00 1.65 O ATOM 293 CB ALA B 18 -2.061 -2.571 3.343 1.00 1.76 C ATOM 0 H ALA B 18 -4.056 -3.938 3.359 1.00 1.36 H new ATOM 0 HA ALA B 18 -3.628 -1.194 2.781 1.00 1.42 H new ATOM 0 HB1 ALA B 18 -1.258 -1.858 3.159 1.00 1.76 H new ATOM 0 HB2 ALA B 18 -2.326 -2.554 4.400 1.00 1.76 H new ATOM 0 HB3 ALA B 18 -1.727 -3.572 3.069 1.00 1.76 H new ATOM 299 N GLY B 19 -2.636 -0.931 0.473 1.00 1.54 N ATOM 300 CA GLY B 19 -2.527 -0.674 -0.972 1.00 1.97 C ATOM 301 C GLY B 19 -1.483 -1.558 -1.653 1.00 2.74 C ATOM 302 O GLY B 19 -1.834 -2.466 -2.399 1.00 4.80 O ATOM 0 H GLY B 19 -2.456 -0.106 1.044 1.00 1.54 H new ATOM 0 HA2 GLY B 19 -3.497 -0.839 -1.440 1.00 1.97 H new ATOM 0 HA3 GLY B 19 -2.270 0.373 -1.132 1.00 1.97 H new ATOM 306 N GLN B 20 -0.201 -1.302 -1.368 1.00 1.60 N ATOM 307 CA GLN B 20 0.969 -2.169 -1.568 1.00 1.74 C ATOM 308 C GLN B 20 2.250 -1.432 -1.124 1.00 1.09 C ATOM 309 O GLN B 20 2.168 -0.364 -0.519 1.00 1.66 O ATOM 310 CB GLN B 20 1.048 -2.829 -2.969 1.00 2.53 C ATOM 311 CG GLN B 20 0.723 -2.027 -4.245 1.00 3.45 C ATOM 312 CD GLN B 20 1.591 -0.809 -4.543 1.00 4.41 C ATOM 313 OE1 GLN B 20 1.098 0.247 -4.904 1.00 5.03 O ATOM 314 NE2 GLN B 20 2.898 -0.870 -4.504 1.00 5.76 N ATOM 0 H GLN B 20 0.069 -0.408 -0.957 1.00 1.60 H new ATOM 0 HA GLN B 20 0.854 -3.037 -0.919 1.00 1.74 H new ATOM 0 HB2 GLN B 20 2.061 -3.214 -3.084 1.00 2.53 H new ATOM 0 HB3 GLN B 20 0.380 -3.690 -2.954 1.00 2.53 H new ATOM 0 HG2 GLN B 20 0.789 -2.705 -5.096 1.00 3.45 H new ATOM 0 HG3 GLN B 20 -0.313 -1.696 -4.181 1.00 3.45 H new ATOM 0 HE21 GLN B 20 3.360 -1.730 -4.209 1.00 5.76 H new ATOM 0 HE22 GLN B 20 3.455 -0.057 -4.769 1.00 5.76 H new ATOM 323 N ARG B 21 3.441 -1.985 -1.400 1.00 1.44 N ATOM 324 CA ARG B 21 4.730 -1.298 -1.252 1.00 1.17 C ATOM 325 C ARG B 21 5.441 -1.179 -2.593 1.00 1.03 C ATOM 326 O ARG B 21 5.249 -2.026 -3.469 1.00 1.18 O ATOM 327 CB ARG B 21 5.617 -2.048 -0.244 1.00 1.70 C ATOM 328 CG ARG B 21 5.968 -1.123 0.920 1.00 1.83 C ATOM 329 CD ARG B 21 6.479 -1.930 2.108 1.00 2.01 C ATOM 330 NE ARG B 21 6.371 -1.133 3.334 1.00 3.26 N ATOM 331 CZ ARG B 21 7.284 -0.353 3.888 1.00 4.06 C ATOM 332 NH1 ARG B 21 8.475 -0.168 3.359 1.00 4.17 N ATOM 333 NH2 ARG B 21 6.953 0.267 4.999 1.00 5.71 N ATOM 0 H ARG B 21 3.535 -2.942 -1.739 1.00 1.44 H new ATOM 0 HA ARG B 21 4.540 -0.292 -0.878 1.00 1.17 H new ATOM 0 HB2 ARG B 21 5.097 -2.932 0.125 1.00 1.70 H new ATOM 0 HB3 ARG B 21 6.527 -2.395 -0.733 1.00 1.70 H new ATOM 0 HG2 ARG B 21 6.727 -0.406 0.606 1.00 1.83 H new ATOM 0 HG3 ARG B 21 5.089 -0.549 1.214 1.00 1.83 H new ATOM 0 HD2 ARG B 21 5.903 -2.850 2.209 1.00 2.01 H new ATOM 0 HD3 ARG B 21 7.516 -2.221 1.943 1.00 2.01 H new ATOM 0 HE ARG B 21 5.477 -1.187 3.822 1.00 3.26 H new ATOM 0 HH11 ARG B 21 8.724 -0.635 2.487 1.00 4.17 H new ATOM 0 HH12 ARG B 21 9.149 0.443 3.821 1.00 4.17 H new ATOM 0 HH21 ARG B 21 6.024 0.136 5.399 1.00 5.71 H new ATOM 0 HH22 ARG B 21 7.625 0.879 5.461 1.00 5.71 H new ATOM 347 N GLY B 22 6.271 -0.147 -2.747 1.00 1.18 N ATOM 348 CA GLY B 22 7.008 0.093 -3.987 1.00 1.48 C ATOM 349 C GLY B 22 8.064 -0.962 -4.293 1.00 1.49 C ATOM 350 O GLY B 22 8.671 -1.524 -3.380 1.00 1.97 O ATOM 0 H GLY B 22 6.451 0.544 -2.018 1.00 1.18 H new ATOM 0 HA2 GLY B 22 6.301 0.136 -4.816 1.00 1.48 H new ATOM 0 HA3 GLY B 22 7.490 1.069 -3.928 1.00 1.48 H new ATOM 354 N VAL B 23 8.320 -1.165 -5.584 1.00 1.49 N ATOM 355 CA VAL B 23 9.322 -2.120 -6.068 1.00 1.69 C ATOM 356 C VAL B 23 10.724 -1.557 -5.896 1.00 1.37 C ATOM 357 O VAL B 23 10.993 -0.448 -6.332 1.00 1.58 O ATOM 358 CB VAL B 23 9.070 -2.571 -7.526 1.00 2.39 C ATOM 359 CG1 VAL B 23 10.087 -3.635 -7.974 1.00 3.12 C ATOM 360 CG2 VAL B 23 7.650 -3.147 -7.678 1.00 3.22 C ATOM 0 H VAL B 23 7.835 -0.669 -6.332 1.00 1.49 H new ATOM 0 HA VAL B 23 9.229 -3.016 -5.455 1.00 1.69 H new ATOM 0 HB VAL B 23 9.182 -1.689 -8.156 1.00 2.39 H new ATOM 0 HG11 VAL B 23 9.878 -3.927 -9.003 1.00 3.12 H new ATOM 0 HG12 VAL B 23 11.095 -3.225 -7.911 1.00 3.12 H new ATOM 0 HG13 VAL B 23 10.009 -4.508 -7.326 1.00 3.12 H new ATOM 0 HG21 VAL B 23 7.492 -3.458 -8.711 1.00 3.22 H new ATOM 0 HG22 VAL B 23 7.533 -4.006 -7.018 1.00 3.22 H new ATOM 0 HG23 VAL B 23 6.918 -2.384 -7.413 1.00 3.22 H new ATOM 370 N VAL B 24 11.573 -2.314 -5.207 1.00 1.34 N ATOM 371 CA VAL B 24 12.880 -1.879 -4.694 1.00 1.19 C ATOM 372 C VAL B 24 13.892 -1.562 -5.801 1.00 1.15 C ATOM 373 O VAL B 24 13.837 -2.154 -6.878 1.00 1.38 O ATOM 374 CB VAL B 24 13.469 -2.920 -3.712 1.00 1.54 C ATOM 375 CG1 VAL B 24 12.427 -3.264 -2.629 1.00 2.45 C ATOM 376 CG2 VAL B 24 13.916 -4.235 -4.375 1.00 2.27 C ATOM 0 H VAL B 24 11.367 -3.286 -4.979 1.00 1.34 H new ATOM 0 HA VAL B 24 12.695 -0.947 -4.160 1.00 1.19 H new ATOM 0 HB VAL B 24 14.358 -2.450 -3.291 1.00 1.54 H new ATOM 0 HG11 VAL B 24 12.847 -3.997 -1.940 1.00 2.45 H new ATOM 0 HG12 VAL B 24 12.161 -2.361 -2.080 1.00 2.45 H new ATOM 0 HG13 VAL B 24 11.535 -3.678 -3.100 1.00 2.45 H new ATOM 0 HG21 VAL B 24 14.316 -4.907 -3.616 1.00 2.27 H new ATOM 0 HG22 VAL B 24 13.062 -4.705 -4.863 1.00 2.27 H new ATOM 0 HG23 VAL B 24 14.687 -4.025 -5.116 1.00 2.27 H new ATOM 386 N GLY B 25 14.827 -0.651 -5.512 1.00 1.14 N ATOM 387 CA GLY B 25 15.997 -0.390 -6.352 1.00 1.32 C ATOM 388 C GLY B 25 17.201 -1.246 -5.966 1.00 1.45 C ATOM 389 O GLY B 25 17.053 -2.432 -5.681 1.00 1.76 O ATOM 0 H GLY B 25 14.790 -0.067 -4.676 1.00 1.14 H new ATOM 0 HA2 GLY B 25 15.741 -0.580 -7.394 1.00 1.32 H new ATOM 0 HA3 GLY B 25 16.266 0.664 -6.276 1.00 1.32 H new ATOM 393 N LEU B 26 18.404 -0.669 -6.043 1.00 1.41 N ATOM 394 CA LEU B 26 19.647 -1.407 -6.256 1.00 1.67 C ATOM 395 C LEU B 26 20.892 -0.551 -5.957 1.00 1.66 C ATOM 396 O LEU B 26 20.805 0.682 -6.057 1.00 1.56 O ATOM 397 CB LEU B 26 19.665 -1.957 -7.705 1.00 2.05 C ATOM 398 CG LEU B 26 19.585 -0.877 -8.816 1.00 2.18 C ATOM 399 CD1 LEU B 26 20.959 -0.487 -9.373 1.00 3.31 C ATOM 400 CD2 LEU B 26 18.696 -1.356 -9.973 1.00 2.34 C ATOM 0 H LEU B 26 18.541 0.338 -5.958 1.00 1.41 H new ATOM 0 HA LEU B 26 19.683 -2.240 -5.554 1.00 1.67 H new ATOM 0 HB2 LEU B 26 20.578 -2.536 -7.847 1.00 2.05 H new ATOM 0 HB3 LEU B 26 18.829 -2.645 -7.827 1.00 2.05 H new ATOM 0 HG LEU B 26 19.153 0.006 -8.346 1.00 2.18 H new ATOM 0 HD11 LEU B 26 20.836 0.272 -10.146 1.00 3.31 H new ATOM 0 HD12 LEU B 26 21.578 -0.089 -8.569 1.00 3.31 H new ATOM 0 HD13 LEU B 26 21.441 -1.366 -9.801 1.00 3.31 H new ATOM 0 HD21 LEU B 26 18.653 -0.585 -10.742 1.00 2.34 H new ATOM 0 HD22 LEU B 26 19.113 -2.269 -10.398 1.00 2.34 H new ATOM 0 HD23 LEU B 26 17.691 -1.555 -9.601 1.00 2.34 H new ATOM 412 N PRO B 27 22.018 -1.209 -5.607 1.00 1.92 N ATOM 413 CA PRO B 27 23.372 -0.661 -5.673 1.00 2.13 C ATOM 414 C PRO B 27 24.003 -0.810 -7.079 1.00 2.50 C ATOM 415 O PRO B 27 23.574 -1.720 -7.830 1.00 2.71 O ATOM 416 CB PRO B 27 24.158 -1.494 -4.658 1.00 2.30 C ATOM 417 CG PRO B 27 23.575 -2.889 -4.881 1.00 2.44 C ATOM 418 CD PRO B 27 22.103 -2.608 -5.192 1.00 2.18 C ATOM 0 HA PRO B 27 23.377 0.408 -5.463 1.00 2.13 H new ATOM 0 HB2 PRO B 27 25.231 -1.464 -4.848 1.00 2.30 H new ATOM 0 HB3 PRO B 27 24.005 -1.145 -3.637 1.00 2.30 H new ATOM 0 HG2 PRO B 27 24.069 -3.405 -5.704 1.00 2.44 H new ATOM 0 HG3 PRO B 27 23.687 -3.518 -3.998 1.00 2.44 H new ATOM 0 HD2 PRO B 27 21.742 -3.268 -5.981 1.00 2.18 H new ATOM 0 HD3 PRO B 27 21.481 -2.790 -4.315 1.00 2.18 H new ATOM 427 N PRO C 11 -22.921 -0.804 4.606 1.00 2.02 N ATOM 428 CA PRO C 11 -21.816 -0.506 3.662 1.00 1.79 C ATOM 429 C PRO C 11 -20.650 -1.499 3.842 1.00 1.45 C ATOM 430 O PRO C 11 -20.632 -2.216 4.855 1.00 1.42 O ATOM 431 CB PRO C 11 -21.366 0.947 3.916 1.00 1.87 C ATOM 432 CG PRO C 11 -21.955 1.293 5.284 1.00 1.99 C ATOM 433 CD PRO C 11 -23.242 0.476 5.269 1.00 2.15 C ATOM 0 HA PRO C 11 -22.156 -0.615 2.632 1.00 1.79 H new ATOM 0 HB2 PRO C 11 -20.279 1.032 3.918 1.00 1.87 H new ATOM 0 HB3 PRO C 11 -21.737 1.619 3.142 1.00 1.87 H new ATOM 0 HG2 PRO C 11 -21.294 1.004 6.101 1.00 1.99 H new ATOM 0 HG3 PRO C 11 -22.147 2.361 5.391 1.00 1.99 H new ATOM 0 HD2 PRO C 11 -23.606 0.307 6.283 1.00 2.15 H new ATOM 0 HD3 PRO C 11 -24.030 1.004 4.732 1.00 2.15 H new ATOM 443 N PRO C 12 -19.701 -1.520 2.888 1.00 1.32 N ATOM 444 CA PRO C 12 -18.344 -2.038 3.056 1.00 1.12 C ATOM 445 C PRO C 12 -17.551 -1.248 4.119 1.00 0.99 C ATOM 446 O PRO C 12 -18.148 -0.756 5.078 1.00 1.13 O ATOM 447 CB PRO C 12 -17.719 -1.997 1.648 1.00 1.30 C ATOM 448 CG PRO C 12 -18.923 -1.971 0.717 1.00 1.75 C ATOM 449 CD PRO C 12 -19.899 -1.110 1.507 1.00 1.57 C ATOM 0 HA PRO C 12 -18.334 -3.057 3.444 1.00 1.12 H new ATOM 0 HB2 PRO C 12 -17.091 -1.116 1.515 1.00 1.30 H new ATOM 0 HB3 PRO C 12 -17.090 -2.868 1.464 1.00 1.30 H new ATOM 0 HG2 PRO C 12 -18.683 -1.534 -0.252 1.00 1.75 H new ATOM 0 HG3 PRO C 12 -19.317 -2.970 0.528 1.00 1.75 H new ATOM 0 HD2 PRO C 12 -19.692 -0.048 1.373 1.00 1.57 H new ATOM 0 HD3 PRO C 12 -20.927 -1.277 1.186 1.00 1.57 H new ATOM 457 N GLY C 13 -16.219 -1.172 3.995 1.00 0.96 N ATOM 458 CA GLY C 13 -15.322 -0.637 5.034 1.00 0.85 C ATOM 459 C GLY C 13 -14.734 0.770 4.794 1.00 1.01 C ATOM 460 O GLY C 13 -14.778 1.292 3.676 1.00 1.30 O ATOM 0 H GLY C 13 -15.725 -1.484 3.159 1.00 0.96 H new ATOM 0 HA2 GLY C 13 -15.868 -0.620 5.977 1.00 0.85 H new ATOM 0 HA3 GLY C 13 -14.493 -1.334 5.158 1.00 0.85 H new ATOM 464 N PRO C 14 -14.136 1.370 5.840 1.00 1.21 N ATOM 465 CA PRO C 14 -13.676 2.760 5.880 1.00 1.79 C ATOM 466 C PRO C 14 -12.242 2.940 5.340 1.00 2.16 C ATOM 467 O PRO C 14 -11.390 3.443 6.063 1.00 3.76 O ATOM 468 CB PRO C 14 -13.771 3.111 7.373 1.00 2.18 C ATOM 469 CG PRO C 14 -13.292 1.811 8.024 1.00 1.88 C ATOM 470 CD PRO C 14 -14.025 0.784 7.173 1.00 1.32 C ATOM 0 HA PRO C 14 -14.272 3.410 5.240 1.00 1.79 H new ATOM 0 HB2 PRO C 14 -13.138 3.959 7.636 1.00 2.18 H new ATOM 0 HB3 PRO C 14 -14.788 3.368 7.670 1.00 2.18 H new ATOM 0 HG2 PRO C 14 -12.209 1.696 7.971 1.00 1.88 H new ATOM 0 HG3 PRO C 14 -13.568 1.749 9.077 1.00 1.88 H new ATOM 0 HD2 PRO C 14 -13.477 -0.158 7.141 1.00 1.32 H new ATOM 0 HD3 PRO C 14 -15.010 0.566 7.587 1.00 1.32 H new ATOM 478 N GLN C 15 -11.962 2.507 4.099 1.00 1.24 N ATOM 479 CA GLN C 15 -10.625 2.534 3.460 1.00 1.14 C ATOM 480 C GLN C 15 -9.648 1.504 4.089 1.00 1.02 C ATOM 481 O GLN C 15 -9.800 1.076 5.233 1.00 1.74 O ATOM 482 CB GLN C 15 -10.051 3.974 3.472 1.00 1.40 C ATOM 483 CG GLN C 15 -8.809 4.257 2.613 1.00 1.25 C ATOM 484 CD GLN C 15 -9.080 4.505 1.136 1.00 1.46 C ATOM 485 OE1 GLN C 15 -9.092 5.635 0.675 1.00 2.10 O ATOM 486 NE2 GLN C 15 -9.251 3.497 0.317 1.00 1.51 N ATOM 0 H GLN C 15 -12.680 2.115 3.489 1.00 1.24 H new ATOM 0 HA GLN C 15 -10.745 2.229 2.420 1.00 1.14 H new ATOM 0 HB2 GLN C 15 -10.842 4.652 3.151 1.00 1.40 H new ATOM 0 HB3 GLN C 15 -9.810 4.230 4.504 1.00 1.40 H new ATOM 0 HG2 GLN C 15 -8.296 5.127 3.022 1.00 1.25 H new ATOM 0 HG3 GLN C 15 -8.126 3.413 2.703 1.00 1.25 H new ATOM 0 HE21 GLN C 15 -9.245 2.542 0.675 1.00 1.51 H new ATOM 0 HE22 GLN C 15 -9.390 3.667 -0.679 1.00 1.51 H new ATOM 495 N GLY C 16 -8.642 1.078 3.319 1.00 0.69 N ATOM 496 CA GLY C 16 -7.461 0.322 3.757 1.00 0.68 C ATOM 497 C GLY C 16 -6.190 1.163 3.897 1.00 0.81 C ATOM 498 O GLY C 16 -6.170 2.359 3.618 1.00 1.01 O ATOM 0 H GLY C 16 -8.628 1.261 2.316 1.00 0.69 H new ATOM 0 HA2 GLY C 16 -7.680 -0.147 4.716 1.00 0.68 H new ATOM 0 HA3 GLY C 16 -7.274 -0.482 3.045 1.00 0.68 H new ATOM 502 N ILE C 17 -5.100 0.543 4.357 1.00 1.07 N ATOM 503 CA ILE C 17 -3.876 1.274 4.738 1.00 1.24 C ATOM 504 C ILE C 17 -3.112 1.804 3.514 1.00 0.91 C ATOM 505 O ILE C 17 -2.728 1.030 2.634 1.00 0.90 O ATOM 506 CB ILE C 17 -2.926 0.425 5.617 1.00 1.72 C ATOM 507 CG1 ILE C 17 -3.664 -0.347 6.736 1.00 2.40 C ATOM 508 CG2 ILE C 17 -1.840 1.350 6.202 1.00 1.76 C ATOM 509 CD1 ILE C 17 -2.750 -1.236 7.591 1.00 3.58 C ATOM 0 H ILE C 17 -5.035 -0.468 4.477 1.00 1.07 H new ATOM 0 HA ILE C 17 -4.218 2.123 5.329 1.00 1.24 H new ATOM 0 HB ILE C 17 -2.471 -0.339 4.987 1.00 1.72 H new ATOM 0 HG12 ILE C 17 -4.168 0.369 7.385 1.00 2.40 H new ATOM 0 HG13 ILE C 17 -4.438 -0.968 6.285 1.00 2.40 H new ATOM 0 HG21 ILE C 17 -1.162 0.766 6.825 1.00 1.76 H new ATOM 0 HG22 ILE C 17 -1.280 1.812 5.389 1.00 1.76 H new ATOM 0 HG23 ILE C 17 -2.310 2.126 6.806 1.00 1.76 H new ATOM 0 HD11 ILE C 17 -3.344 -1.743 8.352 1.00 3.58 H new ATOM 0 HD12 ILE C 17 -2.266 -1.977 6.956 1.00 3.58 H new ATOM 0 HD13 ILE C 17 -1.991 -0.620 8.073 1.00 3.58 H new ATOM 521 N ALA C 18 -2.817 3.107 3.514 1.00 0.94 N ATOM 522 CA ALA C 18 -1.906 3.771 2.578 1.00 0.99 C ATOM 523 C ALA C 18 -0.627 2.958 2.319 1.00 0.84 C ATOM 524 O ALA C 18 0.044 2.520 3.259 1.00 0.88 O ATOM 525 CB ALA C 18 -1.559 5.156 3.148 1.00 1.57 C ATOM 0 H ALA C 18 -3.222 3.753 4.192 1.00 0.94 H new ATOM 0 HA ALA C 18 -2.406 3.864 1.614 1.00 0.99 H new ATOM 0 HB1 ALA C 18 -0.881 5.670 2.467 1.00 1.57 H new ATOM 0 HB2 ALA C 18 -2.471 5.741 3.262 1.00 1.57 H new ATOM 0 HB3 ALA C 18 -1.079 5.040 4.120 1.00 1.57 H new ATOM 531 N GLY C 19 -0.255 2.797 1.047 1.00 0.93 N ATOM 532 CA GLY C 19 0.933 2.073 0.634 1.00 1.05 C ATOM 533 C GLY C 19 2.173 2.925 0.847 1.00 0.94 C ATOM 534 O GLY C 19 2.141 4.147 0.723 1.00 0.99 O ATOM 0 H GLY C 19 -0.788 3.177 0.265 1.00 0.93 H new ATOM 0 HA2 GLY C 19 1.018 1.147 1.202 1.00 1.05 H new ATOM 0 HA3 GLY C 19 0.851 1.796 -0.417 1.00 1.05 H new ATOM 538 N GLN C 20 3.284 2.276 1.172 1.00 1.03 N ATOM 539 CA GLN C 20 4.508 2.984 1.531 1.00 1.05 C ATOM 540 C GLN C 20 5.533 2.912 0.396 1.00 1.00 C ATOM 541 O GLN C 20 5.576 1.941 -0.368 1.00 1.04 O ATOM 542 CB GLN C 20 5.075 2.440 2.851 1.00 1.28 C ATOM 543 CG GLN C 20 4.057 2.430 4.014 1.00 1.78 C ATOM 544 CD GLN C 20 3.444 1.048 4.249 1.00 2.40 C ATOM 545 OE1 GLN C 20 4.148 0.101 4.581 1.00 3.21 O ATOM 546 NE2 GLN C 20 2.156 0.850 4.075 1.00 2.76 N ATOM 0 H GLN C 20 3.363 1.259 1.195 1.00 1.03 H new ATOM 0 HA GLN C 20 4.271 4.037 1.683 1.00 1.05 H new ATOM 0 HB2 GLN C 20 5.436 1.424 2.689 1.00 1.28 H new ATOM 0 HB3 GLN C 20 5.936 3.042 3.140 1.00 1.28 H new ATOM 0 HG2 GLN C 20 4.551 2.764 4.927 1.00 1.78 H new ATOM 0 HG3 GLN C 20 3.262 3.145 3.802 1.00 1.78 H new ATOM 0 HE21 GLN C 20 1.554 1.625 3.799 1.00 2.76 H new ATOM 0 HE22 GLN C 20 1.759 -0.079 4.216 1.00 2.76 H new ATOM 555 N ARG C 21 6.390 3.937 0.309 1.00 1.17 N ATOM 556 CA ARG C 21 7.484 3.981 -0.637 1.00 1.17 C ATOM 557 C ARG C 21 8.364 2.735 -0.493 1.00 0.96 C ATOM 558 O ARG C 21 8.727 2.346 0.621 1.00 0.97 O ATOM 559 CB ARG C 21 8.250 5.283 -0.403 1.00 1.42 C ATOM 560 CG ARG C 21 9.304 5.573 -1.479 1.00 1.82 C ATOM 561 CD ARG C 21 10.588 6.116 -0.857 1.00 1.40 C ATOM 562 NE ARG C 21 11.384 5.041 -0.248 1.00 2.44 N ATOM 563 CZ ARG C 21 12.533 5.141 0.405 1.00 3.21 C ATOM 564 NH1 ARG C 21 13.181 6.282 0.550 1.00 3.00 N ATOM 565 NH2 ARG C 21 13.039 4.043 0.922 1.00 5.12 N ATOM 0 H ARG C 21 6.333 4.763 0.905 1.00 1.17 H new ATOM 0 HA ARG C 21 7.120 3.972 -1.664 1.00 1.17 H new ATOM 0 HB2 ARG C 21 7.542 6.111 -0.367 1.00 1.42 H new ATOM 0 HB3 ARG C 21 8.738 5.238 0.570 1.00 1.42 H new ATOM 0 HG2 ARG C 21 9.522 4.661 -2.034 1.00 1.82 H new ATOM 0 HG3 ARG C 21 8.909 6.294 -2.194 1.00 1.82 H new ATOM 0 HD2 ARG C 21 11.179 6.621 -1.621 1.00 1.40 H new ATOM 0 HD3 ARG C 21 10.341 6.861 -0.101 1.00 1.40 H new ATOM 0 HE ARG C 21 11.004 4.099 -0.339 1.00 2.44 H new ATOM 0 HH11 ARG C 21 12.800 7.139 0.150 1.00 3.00 H new ATOM 0 HH12 ARG C 21 14.063 6.306 1.062 1.00 3.00 H new ATOM 0 HH21 ARG C 21 12.549 3.155 0.813 1.00 5.12 H new ATOM 0 HH22 ARG C 21 13.922 4.079 1.432 1.00 5.12 H new ATOM 579 N GLY C 22 8.725 2.123 -1.621 1.00 0.98 N ATOM 580 CA GLY C 22 9.563 0.921 -1.655 1.00 0.94 C ATOM 581 C GLY C 22 10.943 1.135 -1.036 1.00 0.92 C ATOM 582 O GLY C 22 11.347 2.264 -0.750 1.00 1.01 O ATOM 0 H GLY C 22 8.442 2.449 -2.545 1.00 0.98 H new ATOM 0 HA2 GLY C 22 9.054 0.116 -1.125 1.00 0.94 H new ATOM 0 HA3 GLY C 22 9.681 0.597 -2.689 1.00 0.94 H new ATOM 586 N VAL C 23 11.677 0.048 -0.821 1.00 1.01 N ATOM 587 CA VAL C 23 13.067 0.120 -0.345 1.00 1.10 C ATOM 588 C VAL C 23 13.939 0.881 -1.364 1.00 0.91 C ATOM 589 O VAL C 23 13.710 0.822 -2.568 1.00 0.81 O ATOM 590 CB VAL C 23 13.654 -1.271 0.007 1.00 1.37 C ATOM 591 CG1 VAL C 23 14.906 -1.117 0.877 1.00 1.71 C ATOM 592 CG2 VAL C 23 12.645 -2.129 0.799 1.00 1.61 C ATOM 0 H VAL C 23 11.336 -0.902 -0.968 1.00 1.01 H new ATOM 0 HA VAL C 23 13.068 0.679 0.591 1.00 1.10 H new ATOM 0 HB VAL C 23 13.892 -1.760 -0.938 1.00 1.37 H new ATOM 0 HG11 VAL C 23 15.307 -2.102 1.116 1.00 1.71 H new ATOM 0 HG12 VAL C 23 15.657 -0.542 0.335 1.00 1.71 H new ATOM 0 HG13 VAL C 23 14.646 -0.598 1.799 1.00 1.71 H new ATOM 0 HG21 VAL C 23 13.091 -3.097 1.028 1.00 1.61 H new ATOM 0 HG22 VAL C 23 12.385 -1.621 1.727 1.00 1.61 H new ATOM 0 HG23 VAL C 23 11.745 -2.277 0.202 1.00 1.61 H new ATOM 602 N VAL C 24 14.884 1.652 -0.836 1.00 1.03 N ATOM 603 CA VAL C 24 15.849 2.507 -1.545 1.00 1.04 C ATOM 604 C VAL C 24 17.091 1.684 -1.969 1.00 0.93 C ATOM 605 O VAL C 24 17.188 0.515 -1.590 1.00 1.03 O ATOM 606 CB VAL C 24 16.173 3.732 -0.650 1.00 1.46 C ATOM 607 CG1 VAL C 24 16.596 3.371 0.787 1.00 2.50 C ATOM 608 CG2 VAL C 24 17.129 4.768 -1.248 1.00 2.48 C ATOM 0 H VAL C 24 15.011 1.704 0.175 1.00 1.03 H new ATOM 0 HA VAL C 24 15.429 2.889 -2.475 1.00 1.04 H new ATOM 0 HB VAL C 24 15.200 4.222 -0.601 1.00 1.46 H new ATOM 0 HG11 VAL C 24 16.804 4.284 1.345 1.00 2.50 H new ATOM 0 HG12 VAL C 24 15.791 2.822 1.276 1.00 2.50 H new ATOM 0 HG13 VAL C 24 17.492 2.751 0.758 1.00 2.50 H new ATOM 0 HG21 VAL C 24 17.281 5.577 -0.534 1.00 2.48 H new ATOM 0 HG22 VAL C 24 18.086 4.295 -1.470 1.00 2.48 H new ATOM 0 HG23 VAL C 24 16.701 5.170 -2.166 1.00 2.48 H new ATOM 618 N GLY C 25 18.046 2.281 -2.701 1.00 0.95 N ATOM 619 CA GLY C 25 19.418 1.761 -2.841 1.00 1.06 C ATOM 620 C GLY C 25 20.163 1.631 -1.499 1.00 1.44 C ATOM 621 O GLY C 25 19.592 1.912 -0.442 1.00 1.82 O ATOM 0 H GLY C 25 17.887 3.146 -3.217 1.00 0.95 H new ATOM 0 HA2 GLY C 25 19.381 0.784 -3.324 1.00 1.06 H new ATOM 0 HA3 GLY C 25 19.983 2.421 -3.499 1.00 1.06 H new ATOM 625 N LEU C 26 21.400 1.118 -1.548 1.00 1.56 N ATOM 626 CA LEU C 26 22.135 0.600 -0.370 1.00 2.07 C ATOM 627 C LEU C 26 23.217 1.549 0.204 1.00 2.45 C ATOM 628 O LEU C 26 24.418 1.324 -0.072 1.00 2.67 O ATOM 629 CB LEU C 26 22.691 -0.814 -0.683 1.00 2.23 C ATOM 630 CG LEU C 26 21.723 -1.841 -1.292 1.00 2.46 C ATOM 631 CD1 LEU C 26 22.385 -3.218 -1.303 1.00 3.26 C ATOM 632 CD2 LEU C 26 20.408 -1.965 -0.528 1.00 3.38 C ATOM 0 H LEU C 26 21.932 1.047 -2.416 1.00 1.56 H new ATOM 0 HA LEU C 26 21.409 0.535 0.441 1.00 2.07 H new ATOM 0 HB2 LEU C 26 23.533 -0.700 -1.366 1.00 2.23 H new ATOM 0 HB3 LEU C 26 23.086 -1.232 0.243 1.00 2.23 H new ATOM 0 HG LEU C 26 21.496 -1.486 -2.297 1.00 2.46 H new ATOM 0 HD11 LEU C 26 21.700 -3.948 -1.735 1.00 3.26 H new ATOM 0 HD12 LEU C 26 23.296 -3.179 -1.900 1.00 3.26 H new ATOM 0 HD13 LEU C 26 22.632 -3.511 -0.283 1.00 3.26 H new ATOM 0 HD21 LEU C 26 19.774 -2.707 -1.013 1.00 3.38 H new ATOM 0 HD22 LEU C 26 20.611 -2.276 0.497 1.00 3.38 H new ATOM 0 HD23 LEU C 26 19.899 -1.001 -0.521 1.00 3.38 H new