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= 0.853 X(o=-0.089,f=-0.46) USER MOD Set 1.2: C 15 GLN : amide:sc= -0.942! X(o=-0.089!,f=-0.46) USER MOD Single : A 15 GLN : amide:sc= -0.644 K(o=-0.64,f=-7.8!) USER MOD Single : B 15 GLN : amide:sc= 1.02 K(o=1,f=-0.69) USER MOD Single : B 20 GLN : amide:sc= 0.818 K(o=0.82,f=-5.4!) USER MOD Single : C 20 GLN : amide:sc= -0.09 X(o=-0.09,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -21.009 -6.184 7.819 1.00 4.30 N ATOM 2 CA GLY A 13 -20.910 -6.321 6.348 1.00 3.31 C ATOM 3 C GLY A 13 -19.492 -6.710 5.954 1.00 3.02 C ATOM 4 O GLY A 13 -18.682 -6.867 6.866 1.00 3.35 O ATOM 0 HA2 GLY A 13 -21.614 -7.076 5.997 1.00 3.31 H new ATOM 0 HA3 GLY A 13 -21.185 -5.382 5.868 1.00 3.31 H new ATOM 8 N PRO A 14 -19.187 -6.875 4.653 1.00 2.60 N ATOM 9 CA PRO A 14 -17.880 -7.327 4.183 1.00 2.45 C ATOM 10 C PRO A 14 -16.848 -6.189 4.173 1.00 1.67 C ATOM 11 O PRO A 14 -17.197 -5.023 4.317 1.00 1.38 O ATOM 12 CB PRO A 14 -18.137 -7.875 2.776 1.00 2.74 C ATOM 13 CG PRO A 14 -19.266 -6.983 2.265 1.00 2.48 C ATOM 14 CD PRO A 14 -20.090 -6.691 3.523 1.00 2.51 C ATOM 0 HA PRO A 14 -17.453 -8.083 4.842 1.00 2.45 H new ATOM 0 HB2 PRO A 14 -17.250 -7.805 2.147 1.00 2.74 H new ATOM 0 HB3 PRO A 14 -18.430 -8.925 2.798 1.00 2.74 H new ATOM 0 HG2 PRO A 14 -18.882 -6.067 1.816 1.00 2.48 H new ATOM 0 HG3 PRO A 14 -19.861 -7.486 1.503 1.00 2.48 H new ATOM 0 HD2 PRO A 14 -20.485 -5.675 3.502 1.00 2.51 H new ATOM 0 HD3 PRO A 14 -20.944 -7.364 3.594 1.00 2.51 H new ATOM 22 N GLN A 15 -15.583 -6.567 3.991 1.00 1.62 N ATOM 23 CA GLN A 15 -14.389 -5.731 3.798 1.00 1.09 C ATOM 24 C GLN A 15 -14.498 -4.800 2.575 1.00 1.10 C ATOM 25 O GLN A 15 -15.210 -5.118 1.627 1.00 1.59 O ATOM 26 CB GLN A 15 -13.221 -6.746 3.711 1.00 1.51 C ATOM 27 CG GLN A 15 -11.813 -6.276 3.303 1.00 1.35 C ATOM 28 CD GLN A 15 -11.593 -5.959 1.818 1.00 1.63 C ATOM 29 OE1 GLN A 15 -10.586 -5.375 1.450 1.00 3.06 O ATOM 30 NE2 GLN A 15 -12.474 -6.306 0.909 1.00 2.29 N ATOM 0 H GLN A 15 -15.341 -7.558 3.973 1.00 1.62 H new ATOM 0 HA GLN A 15 -14.242 -5.026 4.616 1.00 1.09 H new ATOM 0 HB2 GLN A 15 -13.132 -7.221 4.688 1.00 1.51 H new ATOM 0 HB3 GLN A 15 -13.519 -7.522 3.006 1.00 1.51 H new ATOM 0 HG2 GLN A 15 -11.572 -5.383 3.880 1.00 1.35 H new ATOM 0 HG3 GLN A 15 -11.100 -7.047 3.595 1.00 1.35 H new ATOM 0 HE21 GLN A 15 -13.326 -6.795 1.185 1.00 2.29 H new ATOM 0 HE22 GLN A 15 -12.307 -6.087 -0.073 1.00 2.29 H new ATOM 39 N GLY A 16 -13.783 -3.665 2.606 1.00 1.02 N ATOM 40 CA GLY A 16 -13.869 -2.559 1.633 1.00 1.42 C ATOM 41 C GLY A 16 -12.956 -2.670 0.409 1.00 1.52 C ATOM 42 O GLY A 16 -12.893 -3.713 -0.237 1.00 1.94 O ATOM 0 H GLY A 16 -13.099 -3.483 3.340 1.00 1.02 H new ATOM 0 HA2 GLY A 16 -14.900 -2.485 1.287 1.00 1.42 H new ATOM 0 HA3 GLY A 16 -13.639 -1.628 2.150 1.00 1.42 H new ATOM 46 N ILE A 17 -12.281 -1.569 0.041 1.00 1.39 N ATOM 47 CA ILE A 17 -11.398 -1.542 -1.140 1.00 1.57 C ATOM 48 C ILE A 17 -9.933 -1.630 -0.725 1.00 1.36 C ATOM 49 O ILE A 17 -9.537 -1.057 0.288 1.00 1.32 O ATOM 50 CB ILE A 17 -11.677 -0.330 -2.064 1.00 2.03 C ATOM 51 CG1 ILE A 17 -11.254 1.026 -1.464 1.00 1.97 C ATOM 52 CG2 ILE A 17 -13.167 -0.324 -2.435 1.00 2.85 C ATOM 53 CD1 ILE A 17 -11.438 2.226 -2.399 1.00 2.52 C ATOM 0 H ILE A 17 -12.329 -0.683 0.545 1.00 1.39 H new ATOM 0 HA ILE A 17 -11.625 -2.426 -1.736 1.00 1.57 H new ATOM 0 HB ILE A 17 -11.060 -0.451 -2.954 1.00 2.03 H new ATOM 0 HG12 ILE A 17 -11.829 1.200 -0.554 1.00 1.97 H new ATOM 0 HG13 ILE A 17 -10.205 0.967 -1.172 1.00 1.97 H new ATOM 0 HG21 ILE A 17 -13.377 0.525 -3.086 1.00 2.85 H new ATOM 0 HG22 ILE A 17 -13.416 -1.249 -2.954 1.00 2.85 H new ATOM 0 HG23 ILE A 17 -13.767 -0.243 -1.529 1.00 2.85 H new ATOM 0 HD11 ILE A 17 -11.115 3.135 -1.892 1.00 2.52 H new ATOM 0 HD12 ILE A 17 -10.841 2.081 -3.299 1.00 2.52 H new ATOM 0 HD13 ILE A 17 -12.489 2.317 -2.672 1.00 2.52 H new ATOM 65 N ALA A 18 -9.120 -2.330 -1.511 1.00 1.35 N ATOM 66 CA ALA A 18 -7.697 -2.474 -1.255 1.00 1.30 C ATOM 67 C ALA A 18 -6.994 -1.112 -1.125 1.00 1.35 C ATOM 68 O ALA A 18 -7.326 -0.140 -1.809 1.00 1.77 O ATOM 69 CB ALA A 18 -7.078 -3.354 -2.347 1.00 1.41 C ATOM 0 H ALA A 18 -9.437 -2.816 -2.350 1.00 1.35 H new ATOM 0 HA ALA A 18 -7.555 -2.965 -0.292 1.00 1.30 H new ATOM 0 HB1 ALA A 18 -6.010 -3.467 -2.162 1.00 1.41 H new ATOM 0 HB2 ALA A 18 -7.553 -4.335 -2.337 1.00 1.41 H new ATOM 0 HB3 ALA A 18 -7.230 -2.887 -3.320 1.00 1.41 H new ATOM 75 N GLY A 19 -6.021 -1.077 -0.220 1.00 1.17 N ATOM 76 CA GLY A 19 -5.155 0.045 0.111 1.00 1.18 C ATOM 77 C GLY A 19 -4.387 0.646 -1.055 1.00 1.18 C ATOM 78 O GLY A 19 -4.048 -0.014 -2.039 1.00 1.50 O ATOM 0 H GLY A 19 -5.802 -1.898 0.344 1.00 1.17 H new ATOM 0 HA2 GLY A 19 -5.762 0.828 0.566 1.00 1.18 H new ATOM 0 HA3 GLY A 19 -4.439 -0.282 0.865 1.00 1.18 H new ATOM 82 N GLN A 20 -4.092 1.936 -0.901 1.00 1.11 N ATOM 83 CA GLN A 20 -3.427 2.740 -1.922 1.00 1.05 C ATOM 84 C GLN A 20 -1.992 2.260 -2.156 1.00 1.00 C ATOM 85 O GLN A 20 -1.357 1.699 -1.263 1.00 1.33 O ATOM 86 CB GLN A 20 -3.464 4.225 -1.523 1.00 1.20 C ATOM 87 CG GLN A 20 -4.885 4.815 -1.583 1.00 1.24 C ATOM 88 CD GLN A 20 -5.483 4.775 -2.992 1.00 2.30 C ATOM 89 OE1 GLN A 20 -4.785 4.861 -3.990 1.00 3.21 O ATOM 90 NE2 GLN A 20 -6.772 4.578 -3.137 1.00 2.92 N ATOM 0 H GLN A 20 -4.311 2.458 -0.052 1.00 1.11 H new ATOM 0 HA GLN A 20 -3.962 2.622 -2.864 1.00 1.05 H new ATOM 0 HB2 GLN A 20 -3.070 4.337 -0.513 1.00 1.20 H new ATOM 0 HB3 GLN A 20 -2.810 4.792 -2.185 1.00 1.20 H new ATOM 0 HG2 GLN A 20 -5.532 4.262 -0.902 1.00 1.24 H new ATOM 0 HG3 GLN A 20 -4.861 5.847 -1.232 1.00 1.24 H new ATOM 0 HE21 GLN A 20 -7.372 4.503 -2.316 1.00 2.92 H new ATOM 0 HE22 GLN A 20 -7.174 4.499 -4.071 1.00 2.92 H new ATOM 99 N ARG A 21 -1.468 2.484 -3.366 1.00 0.98 N ATOM 100 CA ARG A 21 -0.107 2.060 -3.708 1.00 1.07 C ATOM 101 C ARG A 21 0.941 2.787 -2.861 1.00 0.96 C ATOM 102 O ARG A 21 0.820 3.984 -2.601 1.00 1.37 O ATOM 103 CB ARG A 21 0.177 2.244 -5.210 1.00 1.67 C ATOM 104 CG ARG A 21 0.437 0.896 -5.891 1.00 1.60 C ATOM 105 CD ARG A 21 -0.840 0.049 -6.003 1.00 2.17 C ATOM 106 NE ARG A 21 -0.545 -1.281 -6.559 1.00 2.59 N ATOM 107 CZ ARG A 21 -0.305 -1.599 -7.826 1.00 2.99 C ATOM 108 NH1 ARG A 21 -0.383 -0.713 -8.799 1.00 3.38 N ATOM 109 NH2 ARG A 21 0.022 -2.841 -8.112 1.00 3.83 N ATOM 0 H ARG A 21 -1.964 2.955 -4.122 1.00 0.98 H new ATOM 0 HA ARG A 21 -0.035 0.996 -3.480 1.00 1.07 H new ATOM 0 HB2 ARG A 21 -0.670 2.738 -5.686 1.00 1.67 H new ATOM 0 HB3 ARG A 21 1.041 2.895 -5.343 1.00 1.67 H new ATOM 0 HG2 ARG A 21 0.847 1.066 -6.887 1.00 1.60 H new ATOM 0 HG3 ARG A 21 1.189 0.344 -5.327 1.00 1.60 H new ATOM 0 HD2 ARG A 21 -1.297 -0.058 -5.019 1.00 2.17 H new ATOM 0 HD3 ARG A 21 -1.565 0.560 -6.637 1.00 2.17 H new ATOM 0 HE ARG A 21 -0.522 -2.051 -5.891 1.00 2.59 H new ATOM 0 HH11 ARG A 21 -0.635 0.253 -8.590 1.00 3.38 H new ATOM 0 HH12 ARG A 21 -0.192 -0.994 -9.761 1.00 3.38 H new ATOM 0 HH21 ARG A 21 0.087 -3.536 -7.368 1.00 3.83 H new ATOM 0 HH22 ARG A 21 0.211 -3.109 -9.078 1.00 3.83 H new ATOM 123 N GLY A 22 1.986 2.050 -2.478 1.00 0.93 N ATOM 124 CA GLY A 22 3.116 2.592 -1.728 1.00 1.11 C ATOM 125 C GLY A 22 4.137 3.297 -2.612 1.00 1.25 C ATOM 126 O GLY A 22 4.163 3.133 -3.830 1.00 1.53 O ATOM 0 H GLY A 22 2.070 1.054 -2.682 1.00 0.93 H new ATOM 0 HA2 GLY A 22 2.745 3.294 -0.981 1.00 1.11 H new ATOM 0 HA3 GLY A 22 3.608 1.783 -1.189 1.00 1.11 H new ATOM 130 N VAL A 23 4.992 4.074 -1.963 1.00 1.43 N ATOM 131 CA VAL A 23 5.892 5.048 -2.607 1.00 1.68 C ATOM 132 C VAL A 23 6.927 4.372 -3.513 1.00 1.24 C ATOM 133 O VAL A 23 7.379 3.261 -3.239 1.00 1.06 O ATOM 134 CB VAL A 23 6.623 5.944 -1.575 1.00 2.30 C ATOM 135 CG1 VAL A 23 7.067 7.278 -2.195 1.00 2.76 C ATOM 136 CG2 VAL A 23 5.759 6.244 -0.336 1.00 2.63 C ATOM 0 H VAL A 23 5.089 4.052 -0.948 1.00 1.43 H new ATOM 0 HA VAL A 23 5.248 5.677 -3.221 1.00 1.68 H new ATOM 0 HB VAL A 23 7.498 5.374 -1.263 1.00 2.30 H new ATOM 0 HG11 VAL A 23 7.576 7.878 -1.441 1.00 2.76 H new ATOM 0 HG12 VAL A 23 7.747 7.085 -3.025 1.00 2.76 H new ATOM 0 HG13 VAL A 23 6.193 7.818 -2.560 1.00 2.76 H new ATOM 0 HG21 VAL A 23 6.319 6.875 0.354 1.00 2.63 H new ATOM 0 HG22 VAL A 23 4.850 6.760 -0.643 1.00 2.63 H new ATOM 0 HG23 VAL A 23 5.496 5.309 0.159 1.00 2.63 H new ATOM 146 N VAL A 24 7.345 5.082 -4.560 1.00 1.63 N ATOM 147 CA VAL A 24 8.497 4.752 -5.409 1.00 1.83 C ATOM 148 C VAL A 24 9.779 4.553 -4.574 1.00 1.50 C ATOM 149 O VAL A 24 10.109 5.374 -3.716 1.00 1.50 O ATOM 150 CB VAL A 24 8.681 5.870 -6.470 1.00 2.66 C ATOM 151 CG1 VAL A 24 10.024 5.852 -7.214 1.00 3.83 C ATOM 152 CG2 VAL A 24 7.541 5.789 -7.501 1.00 2.35 C ATOM 0 H VAL A 24 6.874 5.937 -4.855 1.00 1.63 H new ATOM 0 HA VAL A 24 8.306 3.805 -5.915 1.00 1.83 H new ATOM 0 HB VAL A 24 8.663 6.804 -5.909 1.00 2.66 H new ATOM 0 HG11 VAL A 24 10.053 6.672 -7.932 1.00 3.83 H new ATOM 0 HG12 VAL A 24 10.838 5.967 -6.498 1.00 3.83 H new ATOM 0 HG13 VAL A 24 10.136 4.904 -7.741 1.00 3.83 H new ATOM 0 HG21 VAL A 24 7.669 6.573 -8.247 1.00 2.35 H new ATOM 0 HG22 VAL A 24 7.562 4.816 -7.991 1.00 2.35 H new ATOM 0 HG23 VAL A 24 6.584 5.921 -6.996 1.00 2.35 H new ATOM 162 N GLY A 25 10.505 3.463 -4.846 1.00 1.38 N ATOM 163 CA GLY A 25 11.880 3.237 -4.390 1.00 1.13 C ATOM 164 C GLY A 25 12.891 3.874 -5.342 1.00 1.14 C ATOM 165 O GLY A 25 12.598 4.096 -6.513 1.00 1.42 O ATOM 0 H GLY A 25 10.141 2.692 -5.406 1.00 1.38 H new ATOM 0 HA2 GLY A 25 12.007 3.652 -3.390 1.00 1.13 H new ATOM 0 HA3 GLY A 25 12.070 2.166 -4.317 1.00 1.13 H new ATOM 169 N LEU A 26 14.078 4.174 -4.821 1.00 1.08 N ATOM 170 CA LEU A 26 15.164 4.844 -5.547 1.00 1.23 C ATOM 171 C LEU A 26 16.386 3.927 -5.620 1.00 1.11 C ATOM 172 O LEU A 26 16.507 3.073 -4.748 1.00 1.04 O ATOM 173 CB LEU A 26 15.521 6.161 -4.829 1.00 1.53 C ATOM 174 CG LEU A 26 14.382 7.196 -4.741 1.00 1.79 C ATOM 175 CD1 LEU A 26 14.878 8.422 -3.962 1.00 2.86 C ATOM 176 CD2 LEU A 26 13.868 7.636 -6.120 1.00 2.46 C ATOM 0 H LEU A 26 14.322 3.953 -3.856 1.00 1.08 H new ATOM 0 HA LEU A 26 14.840 5.069 -6.563 1.00 1.23 H new ATOM 0 HB2 LEU A 26 15.854 5.925 -3.818 1.00 1.53 H new ATOM 0 HB3 LEU A 26 16.366 6.618 -5.344 1.00 1.53 H new ATOM 0 HG LEU A 26 13.546 6.721 -4.227 1.00 1.79 H new ATOM 0 HD11 LEU A 26 14.078 9.159 -3.895 1.00 2.86 H new ATOM 0 HD12 LEU A 26 15.177 8.119 -2.958 1.00 2.86 H new ATOM 0 HD13 LEU A 26 15.732 8.860 -4.478 1.00 2.86 H new ATOM 0 HD21 LEU A 26 13.067 8.365 -5.994 1.00 2.46 H new ATOM 0 HD22 LEU A 26 14.684 8.087 -6.685 1.00 2.46 H new ATOM 0 HD23 LEU A 26 13.488 6.769 -6.660 1.00 2.46 H new ATOM 188 N PRO A 27 17.296 4.095 -6.591 1.00 1.27 N ATOM 189 CA PRO A 27 18.632 3.533 -6.487 1.00 1.32 C ATOM 190 C PRO A 27 19.427 4.307 -5.426 1.00 1.48 C ATOM 191 O PRO A 27 18.842 4.958 -4.555 1.00 1.61 O ATOM 192 CB PRO A 27 19.208 3.645 -7.905 1.00 1.71 C ATOM 193 CG PRO A 27 18.555 4.908 -8.447 1.00 1.86 C ATOM 194 CD PRO A 27 17.185 4.940 -7.770 1.00 1.58 C ATOM 0 HA PRO A 27 18.660 2.494 -6.159 1.00 1.32 H new ATOM 0 HB2 PRO A 27 20.295 3.727 -7.893 1.00 1.71 H new ATOM 0 HB3 PRO A 27 18.961 2.773 -8.510 1.00 1.71 H new ATOM 0 HG2 PRO A 27 19.140 5.795 -8.204 1.00 1.86 H new ATOM 0 HG3 PRO A 27 18.462 4.874 -9.533 1.00 1.86 H new ATOM 0 HD2 PRO A 27 16.910 5.958 -7.495 1.00 1.58 H new ATOM 0 HD3 PRO A 27 16.410 4.571 -8.442 1.00 1.58 H new ATOM 202 N GLY A 28 20.755 4.234 -5.507 1.00 1.70 N ATOM 203 CA GLY A 28 21.623 5.290 -4.958 1.00 2.15 C ATOM 204 C GLY A 28 21.260 6.690 -5.472 1.00 2.78 C ATOM 205 O GLY A 28 21.357 6.896 -6.703 1.00 3.14 O ATOM 206 OXT GLY A 28 20.896 7.538 -4.624 1.00 3.14 O ATOM 0 H GLY A 28 21.257 3.461 -5.944 1.00 1.70 H new ATOM 0 HA2 GLY A 28 21.556 5.279 -3.870 1.00 2.15 H new ATOM 0 HA3 GLY A 28 22.659 5.072 -5.215 1.00 2.15 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -19.256 -0.985 9.817 1.00 2.83 N ATOM 212 CA PRO B 12 -19.826 -1.062 8.455 1.00 2.33 C ATOM 213 C PRO B 12 -19.590 -2.452 7.826 1.00 1.89 C ATOM 214 O PRO B 12 -20.102 -3.450 8.342 1.00 2.12 O ATOM 215 CB PRO B 12 -19.209 0.146 7.726 1.00 2.21 C ATOM 216 CG PRO B 12 -19.075 1.213 8.822 1.00 2.72 C ATOM 217 CD PRO B 12 -19.340 0.456 10.126 1.00 3.06 C ATOM 0 HA PRO B 12 -20.912 -0.988 8.408 1.00 2.33 H new ATOM 0 HB2 PRO B 12 -18.241 -0.102 7.290 1.00 2.21 H new ATOM 0 HB3 PRO B 12 -19.847 0.489 6.911 1.00 2.21 H new ATOM 0 HG2 PRO B 12 -18.082 1.663 8.819 1.00 2.72 H new ATOM 0 HG3 PRO B 12 -19.792 2.021 8.679 1.00 2.72 H new ATOM 0 HD2 PRO B 12 -18.608 0.730 10.886 1.00 3.06 H new ATOM 0 HD3 PRO B 12 -20.323 0.708 10.524 1.00 3.06 H new ATOM 225 N GLY B 13 -18.715 -2.563 6.822 1.00 1.47 N ATOM 226 CA GLY B 13 -17.592 -3.502 6.925 1.00 1.32 C ATOM 227 C GLY B 13 -16.597 -3.143 8.045 1.00 1.36 C ATOM 228 O GLY B 13 -16.879 -2.231 8.835 1.00 1.56 O ATOM 0 H GLY B 13 -18.758 -2.032 5.952 1.00 1.47 H new ATOM 0 HA2 GLY B 13 -17.981 -4.505 7.102 1.00 1.32 H new ATOM 0 HA3 GLY B 13 -17.062 -3.529 5.973 1.00 1.32 H new ATOM 232 N PRO B 14 -15.463 -3.862 8.122 1.00 1.31 N ATOM 233 CA PRO B 14 -14.261 -3.448 8.834 1.00 1.46 C ATOM 234 C PRO B 14 -13.516 -2.411 7.963 1.00 1.42 C ATOM 235 O PRO B 14 -14.124 -1.450 7.497 1.00 2.47 O ATOM 236 CB PRO B 14 -13.514 -4.772 9.073 1.00 1.62 C ATOM 237 CG PRO B 14 -13.814 -5.565 7.799 1.00 1.47 C ATOM 238 CD PRO B 14 -15.257 -5.161 7.493 1.00 1.32 C ATOM 0 HA PRO B 14 -14.413 -2.944 9.788 1.00 1.46 H new ATOM 0 HB2 PRO B 14 -12.444 -4.614 9.209 1.00 1.62 H new ATOM 0 HB3 PRO B 14 -13.876 -5.286 9.964 1.00 1.62 H new ATOM 0 HG2 PRO B 14 -13.137 -5.300 6.987 1.00 1.47 H new ATOM 0 HG3 PRO B 14 -13.718 -6.639 7.957 1.00 1.47 H new ATOM 0 HD2 PRO B 14 -15.424 -5.103 6.417 1.00 1.32 H new ATOM 0 HD3 PRO B 14 -15.958 -5.898 7.885 1.00 1.32 H new ATOM 246 N GLN B 15 -12.217 -2.596 7.719 1.00 0.99 N ATOM 247 CA GLN B 15 -11.404 -1.824 6.782 1.00 0.90 C ATOM 248 C GLN B 15 -11.481 -2.415 5.349 1.00 0.97 C ATOM 249 O GLN B 15 -12.250 -3.343 5.091 1.00 1.57 O ATOM 250 CB GLN B 15 -9.983 -1.853 7.352 1.00 1.41 C ATOM 251 CG GLN B 15 -9.114 -0.659 6.935 1.00 1.74 C ATOM 252 CD GLN B 15 -7.698 -0.891 7.420 1.00 2.92 C ATOM 253 OE1 GLN B 15 -7.185 -0.204 8.276 1.00 3.61 O ATOM 254 NE2 GLN B 15 -7.044 -1.928 6.958 1.00 4.25 N ATOM 0 H GLN B 15 -11.680 -3.323 8.192 1.00 0.99 H new ATOM 0 HA GLN B 15 -11.760 -0.799 6.682 1.00 0.90 H new ATOM 0 HB2 GLN B 15 -10.040 -1.884 8.440 1.00 1.41 H new ATOM 0 HB3 GLN B 15 -9.494 -2.773 7.032 1.00 1.41 H new ATOM 0 HG2 GLN B 15 -9.127 -0.543 5.851 1.00 1.74 H new ATOM 0 HG3 GLN B 15 -9.512 0.263 7.359 1.00 1.74 H new ATOM 0 HE21 GLN B 15 -7.463 -2.516 6.237 1.00 4.25 H new ATOM 0 HE22 GLN B 15 -6.116 -2.148 7.319 1.00 4.25 H new ATOM 263 N GLY B 16 -10.647 -1.927 4.422 1.00 0.86 N ATOM 264 CA GLY B 16 -10.127 -2.723 3.300 1.00 0.93 C ATOM 265 C GLY B 16 -8.814 -3.442 3.666 1.00 1.02 C ATOM 266 O GLY B 16 -8.186 -3.117 4.675 1.00 1.08 O ATOM 0 H GLY B 16 -10.311 -0.964 4.428 1.00 0.86 H new ATOM 0 HA2 GLY B 16 -10.873 -3.459 3.001 1.00 0.93 H new ATOM 0 HA3 GLY B 16 -9.958 -2.073 2.441 1.00 0.93 H new ATOM 270 N ILE B 17 -8.364 -4.403 2.855 1.00 1.15 N ATOM 271 CA ILE B 17 -7.005 -4.994 2.950 1.00 1.27 C ATOM 272 C ILE B 17 -5.941 -3.949 2.558 1.00 1.30 C ATOM 273 O ILE B 17 -6.191 -3.126 1.685 1.00 1.36 O ATOM 274 CB ILE B 17 -6.903 -6.283 2.094 1.00 1.51 C ATOM 275 CG1 ILE B 17 -7.902 -7.384 2.528 1.00 2.25 C ATOM 276 CG2 ILE B 17 -5.476 -6.867 2.095 1.00 1.82 C ATOM 277 CD1 ILE B 17 -7.813 -7.836 3.994 1.00 3.67 C ATOM 0 H ILE B 17 -8.928 -4.803 2.105 1.00 1.15 H new ATOM 0 HA ILE B 17 -6.816 -5.284 3.983 1.00 1.27 H new ATOM 0 HB ILE B 17 -7.164 -5.969 1.083 1.00 1.51 H new ATOM 0 HG12 ILE B 17 -8.913 -7.023 2.341 1.00 2.25 H new ATOM 0 HG13 ILE B 17 -7.751 -8.255 1.890 1.00 2.25 H new ATOM 0 HG21 ILE B 17 -5.451 -7.769 1.483 1.00 1.82 H new ATOM 0 HG22 ILE B 17 -4.782 -6.132 1.687 1.00 1.82 H new ATOM 0 HG23 ILE B 17 -5.184 -7.113 3.116 1.00 1.82 H new ATOM 0 HD11 ILE B 17 -8.559 -8.608 4.183 1.00 3.67 H new ATOM 0 HD12 ILE B 17 -6.818 -8.236 4.192 1.00 3.67 H new ATOM 0 HD13 ILE B 17 -7.999 -6.985 4.649 1.00 3.67 H new ATOM 289 N ALA B 18 -4.778 -3.943 3.214 1.00 1.32 N ATOM 290 CA ALA B 18 -3.751 -2.910 3.032 1.00 1.33 C ATOM 291 C ALA B 18 -2.950 -3.017 1.713 1.00 1.32 C ATOM 292 O ALA B 18 -2.843 -4.082 1.099 1.00 1.39 O ATOM 293 CB ALA B 18 -2.829 -2.914 4.257 1.00 1.34 C ATOM 0 H ALA B 18 -4.519 -4.660 3.892 1.00 1.32 H new ATOM 0 HA ALA B 18 -4.268 -1.954 2.945 1.00 1.33 H new ATOM 0 HB1 ALA B 18 -2.060 -2.151 4.136 1.00 1.34 H new ATOM 0 HB2 ALA B 18 -3.413 -2.702 5.153 1.00 1.34 H new ATOM 0 HB3 ALA B 18 -2.358 -3.892 4.354 1.00 1.34 H new ATOM 299 N GLY B 19 -2.363 -1.891 1.303 1.00 1.31 N ATOM 300 CA GLY B 19 -1.632 -1.712 0.048 1.00 1.35 C ATOM 301 C GLY B 19 -0.216 -2.288 0.078 1.00 1.44 C ATOM 302 O GLY B 19 0.382 -2.512 1.129 1.00 1.78 O ATOM 0 H GLY B 19 -2.386 -1.039 1.864 1.00 1.31 H new ATOM 0 HA2 GLY B 19 -2.191 -2.185 -0.759 1.00 1.35 H new ATOM 0 HA3 GLY B 19 -1.578 -0.648 -0.183 1.00 1.35 H new ATOM 306 N GLN B 20 0.350 -2.509 -1.111 1.00 1.35 N ATOM 307 CA GLN B 20 1.734 -2.965 -1.266 1.00 1.44 C ATOM 308 C GLN B 20 2.637 -1.831 -1.766 1.00 1.22 C ATOM 309 O GLN B 20 2.155 -0.884 -2.391 1.00 1.17 O ATOM 310 CB GLN B 20 1.814 -4.239 -2.134 1.00 1.88 C ATOM 311 CG GLN B 20 1.614 -4.098 -3.661 1.00 2.30 C ATOM 312 CD GLN B 20 0.174 -4.053 -4.197 1.00 2.61 C ATOM 313 OE1 GLN B 20 -0.036 -3.805 -5.377 1.00 3.27 O ATOM 314 NE2 GLN B 20 -0.862 -4.278 -3.411 1.00 2.80 N ATOM 0 H GLN B 20 -0.140 -2.376 -1.996 1.00 1.35 H new ATOM 0 HA GLN B 20 2.115 -3.248 -0.285 1.00 1.44 H new ATOM 0 HB2 GLN B 20 2.790 -4.695 -1.967 1.00 1.88 H new ATOM 0 HB3 GLN B 20 1.067 -4.941 -1.764 1.00 1.88 H new ATOM 0 HG2 GLN B 20 2.119 -3.187 -3.982 1.00 2.30 H new ATOM 0 HG3 GLN B 20 2.124 -4.932 -4.143 1.00 2.30 H new ATOM 0 HE21 GLN B 20 -0.717 -4.487 -2.423 1.00 2.80 H new ATOM 0 HE22 GLN B 20 -1.808 -4.243 -3.791 1.00 2.80 H new ATOM 323 N ARG B 21 3.950 -1.923 -1.503 1.00 1.31 N ATOM 324 CA ARG B 21 4.911 -0.915 -1.968 1.00 1.29 C ATOM 325 C ARG B 21 4.924 -0.788 -3.497 1.00 1.45 C ATOM 326 O ARG B 21 4.634 -1.764 -4.192 1.00 1.63 O ATOM 327 CB ARG B 21 6.327 -1.128 -1.394 1.00 1.55 C ATOM 328 CG ARG B 21 7.259 -2.119 -2.126 1.00 2.94 C ATOM 329 CD ARG B 21 7.351 -3.540 -1.551 1.00 3.81 C ATOM 330 NE ARG B 21 6.165 -4.419 -1.708 1.00 5.06 N ATOM 331 CZ ARG B 21 5.734 -4.997 -2.832 1.00 6.97 C ATOM 332 NH1 ARG B 21 5.973 -4.507 -4.029 1.00 8.19 N ATOM 333 NH2 ARG B 21 5.040 -6.116 -2.764 1.00 8.11 N ATOM 0 H ARG B 21 4.369 -2.686 -0.971 1.00 1.31 H new ATOM 0 HA ARG B 21 4.562 0.039 -1.572 1.00 1.29 H new ATOM 0 HB2 ARG B 21 6.826 -0.159 -1.364 1.00 1.55 H new ATOM 0 HB3 ARG B 21 6.223 -1.465 -0.363 1.00 1.55 H new ATOM 0 HG2 ARG B 21 6.929 -2.193 -3.162 1.00 2.94 H new ATOM 0 HG3 ARG B 21 8.262 -1.693 -2.141 1.00 2.94 H new ATOM 0 HD2 ARG B 21 8.202 -4.037 -2.016 1.00 3.81 H new ATOM 0 HD3 ARG B 21 7.572 -3.459 -0.487 1.00 3.81 H new ATOM 0 HE ARG B 21 5.620 -4.601 -0.865 1.00 5.06 H new ATOM 0 HH11 ARG B 21 6.511 -3.646 -4.130 1.00 8.19 H new ATOM 0 HH12 ARG B 21 5.621 -4.988 -4.857 1.00 8.19 H new ATOM 0 HH21 ARG B 21 4.835 -6.535 -1.857 1.00 8.11 H new ATOM 0 HH22 ARG B 21 4.708 -6.563 -3.619 1.00 8.11 H new ATOM 347 N GLY B 22 5.337 0.380 -3.997 1.00 1.60 N ATOM 348 CA GLY B 22 5.574 0.623 -5.422 1.00 1.97 C ATOM 349 C GLY B 22 6.937 0.083 -5.855 1.00 2.03 C ATOM 350 O GLY B 22 7.231 -1.096 -5.664 1.00 2.65 O ATOM 0 H GLY B 22 5.519 1.196 -3.413 1.00 1.60 H new ATOM 0 HA2 GLY B 22 4.788 0.149 -6.010 1.00 1.97 H new ATOM 0 HA3 GLY B 22 5.522 1.693 -5.625 1.00 1.97 H new ATOM 354 N VAL B 23 7.751 0.951 -6.455 1.00 2.09 N ATOM 355 CA VAL B 23 9.109 0.636 -6.934 1.00 2.44 C ATOM 356 C VAL B 23 10.032 0.267 -5.754 1.00 1.65 C ATOM 357 O VAL B 23 9.758 0.623 -4.612 1.00 2.18 O ATOM 358 CB VAL B 23 9.650 1.789 -7.820 1.00 3.82 C ATOM 359 CG1 VAL B 23 11.073 1.561 -8.349 1.00 4.93 C ATOM 360 CG2 VAL B 23 8.714 2.031 -9.021 1.00 4.17 C ATOM 0 H VAL B 23 7.483 1.920 -6.629 1.00 2.09 H new ATOM 0 HA VAL B 23 9.077 -0.247 -7.572 1.00 2.44 H new ATOM 0 HB VAL B 23 9.684 2.660 -7.165 1.00 3.82 H new ATOM 0 HG11 VAL B 23 11.375 2.413 -8.959 1.00 4.93 H new ATOM 0 HG12 VAL B 23 11.760 1.453 -7.510 1.00 4.93 H new ATOM 0 HG13 VAL B 23 11.095 0.655 -8.955 1.00 4.93 H new ATOM 0 HG21 VAL B 23 9.108 2.843 -9.632 1.00 4.17 H new ATOM 0 HG22 VAL B 23 8.650 1.123 -9.621 1.00 4.17 H new ATOM 0 HG23 VAL B 23 7.721 2.298 -8.660 1.00 4.17 H new ATOM 370 N VAL B 24 11.121 -0.450 -6.020 1.00 1.71 N ATOM 371 CA VAL B 24 12.186 -0.800 -5.074 1.00 1.38 C ATOM 372 C VAL B 24 13.548 -0.443 -5.686 1.00 1.24 C ATOM 373 O VAL B 24 13.657 -0.310 -6.905 1.00 1.50 O ATOM 374 CB VAL B 24 12.131 -2.296 -4.693 1.00 1.93 C ATOM 375 CG1 VAL B 24 10.955 -2.558 -3.734 1.00 2.86 C ATOM 376 CG2 VAL B 24 12.045 -3.242 -5.904 1.00 2.99 C ATOM 0 H VAL B 24 11.297 -0.825 -6.952 1.00 1.71 H new ATOM 0 HA VAL B 24 12.042 -0.228 -4.157 1.00 1.38 H new ATOM 0 HB VAL B 24 13.076 -2.517 -4.198 1.00 1.93 H new ATOM 0 HG11 VAL B 24 10.927 -3.616 -3.473 1.00 2.86 H new ATOM 0 HG12 VAL B 24 11.084 -1.964 -2.829 1.00 2.86 H new ATOM 0 HG13 VAL B 24 10.020 -2.279 -4.220 1.00 2.86 H new ATOM 0 HG21 VAL B 24 12.010 -4.275 -5.557 1.00 2.99 H new ATOM 0 HG22 VAL B 24 11.144 -3.020 -6.476 1.00 2.99 H new ATOM 0 HG23 VAL B 24 12.920 -3.102 -6.538 1.00 2.99 H new ATOM 386 N GLY B 25 14.561 -0.254 -4.836 1.00 1.45 N ATOM 387 CA GLY B 25 15.866 0.283 -5.187 1.00 1.89 C ATOM 388 C GLY B 25 16.885 -0.741 -5.653 1.00 1.62 C ATOM 389 O GLY B 25 16.633 -1.946 -5.674 1.00 1.78 O ATOM 0 H GLY B 25 14.485 -0.482 -3.845 1.00 1.45 H new ATOM 0 HA2 GLY B 25 15.735 1.025 -5.974 1.00 1.89 H new ATOM 0 HA3 GLY B 25 16.271 0.805 -4.320 1.00 1.89 H new ATOM 393 N LEU B 26 18.049 -0.214 -6.033 1.00 1.46 N ATOM 394 CA LEU B 26 19.115 -0.929 -6.736 1.00 1.58 C ATOM 395 C LEU B 26 20.466 -0.171 -6.732 1.00 1.50 C ATOM 396 O LEU B 26 20.476 1.053 -6.546 1.00 1.45 O ATOM 397 CB LEU B 26 18.659 -1.295 -8.175 1.00 2.08 C ATOM 398 CG LEU B 26 18.452 -0.133 -9.176 1.00 2.36 C ATOM 399 CD1 LEU B 26 18.400 -0.703 -10.602 1.00 3.22 C ATOM 400 CD2 LEU B 26 17.146 0.650 -8.938 1.00 2.73 C ATOM 0 H LEU B 26 18.285 0.762 -5.852 1.00 1.46 H new ATOM 0 HA LEU B 26 19.301 -1.851 -6.185 1.00 1.58 H new ATOM 0 HB2 LEU B 26 19.397 -1.976 -8.599 1.00 2.08 H new ATOM 0 HB3 LEU B 26 17.722 -1.846 -8.101 1.00 2.08 H new ATOM 0 HG LEU B 26 19.287 0.553 -9.034 1.00 2.36 H new ATOM 0 HD11 LEU B 26 18.254 0.110 -11.314 1.00 3.22 H new ATOM 0 HD12 LEU B 26 19.336 -1.216 -10.823 1.00 3.22 H new ATOM 0 HD13 LEU B 26 17.573 -1.408 -10.682 1.00 3.22 H new ATOM 0 HD21 LEU B 26 17.062 1.450 -9.673 1.00 2.73 H new ATOM 0 HD22 LEU B 26 16.295 -0.024 -9.036 1.00 2.73 H new ATOM 0 HD23 LEU B 26 17.156 1.078 -7.936 1.00 2.73 H new ATOM 412 N PRO B 27 21.586 -0.892 -6.929 1.00 1.72 N ATOM 413 CA PRO B 27 22.854 -0.317 -7.370 1.00 1.94 C ATOM 414 C PRO B 27 22.898 -0.133 -8.907 1.00 2.45 C ATOM 415 O PRO B 27 21.959 -0.606 -9.592 1.00 2.72 O ATOM 416 CB PRO B 27 23.898 -1.334 -6.902 1.00 2.17 C ATOM 417 CG PRO B 27 23.189 -2.657 -7.181 1.00 2.38 C ATOM 418 CD PRO B 27 21.720 -2.344 -6.882 1.00 2.02 C ATOM 0 HA PRO B 27 23.021 0.680 -6.962 1.00 1.94 H new ATOM 0 HB2 PRO B 27 24.832 -1.246 -7.456 1.00 2.17 H new ATOM 0 HB3 PRO B 27 24.141 -1.215 -5.846 1.00 2.17 H new ATOM 0 HG2 PRO B 27 23.329 -2.978 -8.213 1.00 2.38 H new ATOM 0 HG3 PRO B 27 23.567 -3.457 -6.544 1.00 2.38 H new ATOM 0 HD2 PRO B 27 21.066 -2.817 -7.614 1.00 2.02 H new ATOM 0 HD3 PRO B 27 21.433 -2.728 -5.903 1.00 2.02 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -22.115 1.131 3.827 1.00 2.18 N ATOM 428 CA PRO C 11 -20.961 0.685 3.002 1.00 1.81 C ATOM 429 C PRO C 11 -20.286 -0.572 3.596 1.00 1.45 C ATOM 430 O PRO C 11 -20.539 -0.891 4.770 1.00 1.55 O ATOM 431 CB PRO C 11 -19.986 1.872 2.931 1.00 2.01 C ATOM 432 CG PRO C 11 -20.182 2.551 4.285 1.00 2.32 C ATOM 433 CD PRO C 11 -21.680 2.363 4.530 1.00 2.47 C ATOM 0 HA PRO C 11 -21.290 0.396 2.004 1.00 1.81 H new ATOM 0 HB2 PRO C 11 -18.957 1.542 2.789 1.00 2.01 H new ATOM 0 HB3 PRO C 11 -20.223 2.542 2.104 1.00 2.01 H new ATOM 0 HG2 PRO C 11 -19.581 2.084 5.065 1.00 2.32 H new ATOM 0 HG3 PRO C 11 -19.904 3.604 4.256 1.00 2.32 H new ATOM 0 HD2 PRO C 11 -21.883 2.283 5.598 1.00 2.47 H new ATOM 0 HD3 PRO C 11 -22.236 3.226 4.164 1.00 2.47 H new ATOM 443 N PRO C 12 -19.427 -1.258 2.818 1.00 1.27 N ATOM 444 CA PRO C 12 -18.470 -2.230 3.334 1.00 1.16 C ATOM 445 C PRO C 12 -17.386 -1.480 4.135 1.00 0.96 C ATOM 446 O PRO C 12 -17.713 -0.547 4.873 1.00 1.12 O ATOM 447 CB PRO C 12 -17.984 -2.971 2.081 1.00 1.54 C ATOM 448 CG PRO C 12 -18.019 -1.907 0.993 1.00 1.53 C ATOM 449 CD PRO C 12 -19.240 -1.077 1.379 1.00 1.47 C ATOM 0 HA PRO C 12 -18.865 -2.959 4.042 1.00 1.16 H new ATOM 0 HB2 PRO C 12 -16.979 -3.371 2.217 1.00 1.54 H new ATOM 0 HB3 PRO C 12 -18.632 -3.813 1.838 1.00 1.54 H new ATOM 0 HG2 PRO C 12 -17.108 -1.308 0.982 1.00 1.53 H new ATOM 0 HG3 PRO C 12 -18.124 -2.345 0.001 1.00 1.53 H new ATOM 0 HD2 PRO C 12 -19.086 -0.025 1.137 1.00 1.47 H new ATOM 0 HD3 PRO C 12 -20.122 -1.405 0.829 1.00 1.47 H new ATOM 457 N GLY C 13 -16.108 -1.851 4.023 1.00 0.85 N ATOM 458 CA GLY C 13 -15.019 -0.992 4.498 1.00 0.98 C ATOM 459 C GLY C 13 -14.845 0.247 3.600 1.00 1.11 C ATOM 460 O GLY C 13 -15.362 0.261 2.481 1.00 1.26 O ATOM 0 H GLY C 13 -15.803 -2.733 3.611 1.00 0.85 H new ATOM 0 HA2 GLY C 13 -15.223 -0.676 5.521 1.00 0.98 H new ATOM 0 HA3 GLY C 13 -14.089 -1.560 4.520 1.00 0.98 H new ATOM 464 N PRO C 14 -14.132 1.289 4.066 1.00 1.37 N ATOM 465 CA PRO C 14 -13.932 2.514 3.298 1.00 1.76 C ATOM 466 C PRO C 14 -12.836 2.368 2.234 1.00 2.06 C ATOM 467 O PRO C 14 -13.010 2.841 1.117 1.00 3.67 O ATOM 468 CB PRO C 14 -13.558 3.570 4.346 1.00 2.08 C ATOM 469 CG PRO C 14 -12.864 2.767 5.450 1.00 2.02 C ATOM 470 CD PRO C 14 -13.583 1.419 5.409 1.00 1.58 C ATOM 0 HA PRO C 14 -14.827 2.782 2.736 1.00 1.76 H new ATOM 0 HB2 PRO C 14 -12.897 4.329 3.929 1.00 2.08 H new ATOM 0 HB3 PRO C 14 -14.440 4.088 4.723 1.00 2.08 H new ATOM 0 HG2 PRO C 14 -11.796 2.659 5.259 1.00 2.02 H new ATOM 0 HG3 PRO C 14 -12.967 3.248 6.423 1.00 2.02 H new ATOM 0 HD2 PRO C 14 -12.893 0.604 5.628 1.00 1.58 H new ATOM 0 HD3 PRO C 14 -14.374 1.377 6.158 1.00 1.58 H new ATOM 478 N GLN C 15 -11.709 1.733 2.585 1.00 1.36 N ATOM 479 CA GLN C 15 -10.386 1.887 2.011 1.00 1.25 C ATOM 480 C GLN C 15 -9.423 1.171 2.973 1.00 1.18 C ATOM 481 O GLN C 15 -9.507 1.362 4.186 1.00 1.43 O ATOM 482 CB GLN C 15 -10.059 3.394 1.873 1.00 1.29 C ATOM 483 CG GLN C 15 -8.619 3.693 1.454 1.00 1.18 C ATOM 484 CD GLN C 15 -8.310 3.208 0.052 1.00 1.30 C ATOM 485 OE1 GLN C 15 -8.437 3.911 -0.938 1.00 1.60 O ATOM 486 NE2 GLN C 15 -7.910 1.966 -0.047 1.00 1.29 N ATOM 0 H GLN C 15 -11.711 1.046 3.339 1.00 1.36 H new ATOM 0 HA GLN C 15 -10.306 1.457 1.013 1.00 1.25 H new ATOM 0 HB2 GLN C 15 -10.736 3.835 1.141 1.00 1.29 H new ATOM 0 HB3 GLN C 15 -10.256 3.885 2.826 1.00 1.29 H new ATOM 0 HG2 GLN C 15 -8.443 4.767 1.510 1.00 1.18 H new ATOM 0 HG3 GLN C 15 -7.934 3.221 2.158 1.00 1.18 H new ATOM 0 HE21 GLN C 15 -7.810 1.394 0.792 1.00 1.29 H new ATOM 0 HE22 GLN C 15 -7.698 1.570 -0.963 1.00 1.29 H new ATOM 495 N GLY C 16 -8.519 0.345 2.449 1.00 1.19 N ATOM 496 CA GLY C 16 -7.374 -0.208 3.187 1.00 1.11 C ATOM 497 C GLY C 16 -6.241 0.801 3.411 1.00 1.07 C ATOM 498 O GLY C 16 -6.109 1.773 2.670 1.00 1.18 O ATOM 0 H GLY C 16 -8.559 0.032 1.479 1.00 1.19 H new ATOM 0 HA2 GLY C 16 -7.719 -0.575 4.154 1.00 1.11 H new ATOM 0 HA3 GLY C 16 -6.982 -1.067 2.642 1.00 1.11 H new ATOM 502 N ILE C 17 -5.379 0.557 4.403 1.00 1.07 N ATOM 503 CA ILE C 17 -4.184 1.390 4.674 1.00 1.18 C ATOM 504 C ILE C 17 -3.217 1.344 3.480 1.00 1.18 C ATOM 505 O ILE C 17 -3.146 0.333 2.789 1.00 1.17 O ATOM 506 CB ILE C 17 -3.522 0.957 6.008 1.00 1.34 C ATOM 507 CG1 ILE C 17 -4.425 1.379 7.189 1.00 1.40 C ATOM 508 CG2 ILE C 17 -2.112 1.551 6.190 1.00 1.63 C ATOM 509 CD1 ILE C 17 -4.061 0.709 8.521 1.00 2.20 C ATOM 0 H ILE C 17 -5.484 -0.226 5.049 1.00 1.07 H new ATOM 0 HA ILE C 17 -4.482 2.432 4.793 1.00 1.18 H new ATOM 0 HB ILE C 17 -3.411 -0.127 5.982 1.00 1.34 H new ATOM 0 HG12 ILE C 17 -4.366 2.461 7.310 1.00 1.40 H new ATOM 0 HG13 ILE C 17 -5.460 1.141 6.945 1.00 1.40 H new ATOM 0 HG21 ILE C 17 -1.696 1.215 7.140 1.00 1.63 H new ATOM 0 HG22 ILE C 17 -1.469 1.219 5.375 1.00 1.63 H new ATOM 0 HG23 ILE C 17 -2.172 2.639 6.184 1.00 1.63 H new ATOM 0 HD11 ILE C 17 -4.740 1.056 9.300 1.00 2.20 H new ATOM 0 HD12 ILE C 17 -4.148 -0.373 8.420 1.00 2.20 H new ATOM 0 HD13 ILE C 17 -3.037 0.967 8.790 1.00 2.20 H new ATOM 521 N ALA C 18 -2.490 2.430 3.208 1.00 1.30 N ATOM 522 CA ALA C 18 -1.583 2.525 2.064 1.00 1.39 C ATOM 523 C ALA C 18 -0.367 1.575 2.145 1.00 1.54 C ATOM 524 O ALA C 18 0.002 1.065 3.207 1.00 1.80 O ATOM 525 CB ALA C 18 -1.155 3.991 1.912 1.00 1.58 C ATOM 0 H ALA C 18 -2.515 3.274 3.780 1.00 1.30 H new ATOM 0 HA ALA C 18 -2.121 2.192 1.176 1.00 1.39 H new ATOM 0 HB1 ALA C 18 -0.477 4.086 1.064 1.00 1.58 H new ATOM 0 HB2 ALA C 18 -2.035 4.612 1.744 1.00 1.58 H new ATOM 0 HB3 ALA C 18 -0.648 4.318 2.820 1.00 1.58 H new ATOM 531 N GLY C 19 0.290 1.385 0.998 1.00 1.44 N ATOM 532 CA GLY C 19 1.569 0.691 0.901 1.00 1.49 C ATOM 533 C GLY C 19 2.721 1.557 1.411 1.00 1.56 C ATOM 534 O GLY C 19 2.679 2.785 1.368 1.00 1.62 O ATOM 0 H GLY C 19 -0.060 1.716 0.099 1.00 1.44 H new ATOM 0 HA2 GLY C 19 1.526 -0.234 1.477 1.00 1.49 H new ATOM 0 HA3 GLY C 19 1.754 0.412 -0.136 1.00 1.49 H new ATOM 538 N GLN C 20 3.785 0.899 1.865 1.00 1.73 N ATOM 539 CA GLN C 20 4.926 1.558 2.501 1.00 1.92 C ATOM 540 C GLN C 20 5.943 2.071 1.466 1.00 1.54 C ATOM 541 O GLN C 20 5.866 1.761 0.272 1.00 1.19 O ATOM 542 CB GLN C 20 5.533 0.579 3.532 1.00 2.37 C ATOM 543 CG GLN C 20 4.843 0.599 4.918 1.00 2.52 C ATOM 544 CD GLN C 20 3.355 0.969 4.895 1.00 2.48 C ATOM 545 OE1 GLN C 20 3.008 2.131 4.968 1.00 3.38 O ATOM 546 NE2 GLN C 20 2.438 0.043 4.713 1.00 3.01 N ATOM 0 H GLN C 20 3.882 -0.114 1.802 1.00 1.73 H new ATOM 0 HA GLN C 20 4.599 2.455 3.027 1.00 1.92 H new ATOM 0 HB2 GLN C 20 5.481 -0.432 3.129 1.00 2.37 H new ATOM 0 HB3 GLN C 20 6.589 0.816 3.662 1.00 2.37 H new ATOM 0 HG2 GLN C 20 4.950 -0.385 5.375 1.00 2.52 H new ATOM 0 HG3 GLN C 20 5.368 1.307 5.559 1.00 2.52 H new ATOM 0 HE21 GLN C 20 2.710 -0.938 4.649 1.00 3.01 H new ATOM 0 HE22 GLN C 20 1.456 0.306 4.636 1.00 3.01 H new ATOM 555 N ARG C 21 6.901 2.889 1.924 1.00 1.76 N ATOM 556 CA ARG C 21 7.941 3.476 1.074 1.00 1.53 C ATOM 557 C ARG C 21 8.794 2.383 0.422 1.00 1.03 C ATOM 558 O ARG C 21 9.241 1.443 1.075 1.00 1.22 O ATOM 559 CB ARG C 21 8.795 4.480 1.876 1.00 2.06 C ATOM 560 CG ARG C 21 9.404 5.660 1.088 1.00 2.11 C ATOM 561 CD ARG C 21 10.544 5.349 0.111 1.00 1.45 C ATOM 562 NE ARG C 21 11.222 6.573 -0.354 1.00 1.93 N ATOM 563 CZ ARG C 21 12.420 6.635 -0.930 1.00 2.34 C ATOM 564 NH1 ARG C 21 13.130 5.555 -1.193 1.00 2.96 N ATOM 565 NH2 ARG C 21 12.925 7.807 -1.255 1.00 3.15 N ATOM 0 H ARG C 21 6.975 3.163 2.904 1.00 1.76 H new ATOM 0 HA ARG C 21 7.461 4.030 0.267 1.00 1.53 H new ATOM 0 HB2 ARG C 21 8.178 4.888 2.676 1.00 2.06 H new ATOM 0 HB3 ARG C 21 9.609 3.931 2.350 1.00 2.06 H new ATOM 0 HG2 ARG C 21 8.602 6.138 0.526 1.00 2.11 H new ATOM 0 HG3 ARG C 21 9.769 6.392 1.808 1.00 2.11 H new ATOM 0 HD2 ARG C 21 11.269 4.695 0.596 1.00 1.45 H new ATOM 0 HD3 ARG C 21 10.148 4.806 -0.747 1.00 1.45 H new ATOM 0 HE ARG C 21 10.726 7.455 -0.222 1.00 1.93 H new ATOM 0 HH11 ARG C 21 12.764 4.633 -0.954 1.00 2.96 H new ATOM 0 HH12 ARG C 21 14.045 5.641 -1.636 1.00 2.96 H new ATOM 0 HH21 ARG C 21 12.398 8.660 -1.065 1.00 3.15 H new ATOM 0 HH22 ARG C 21 13.843 7.862 -1.697 1.00 3.15 H new ATOM 579 N GLY C 22 9.074 2.564 -0.865 1.00 0.86 N ATOM 580 CA GLY C 22 9.957 1.696 -1.643 1.00 0.93 C ATOM 581 C GLY C 22 11.405 1.864 -1.203 1.00 0.97 C ATOM 582 O GLY C 22 11.851 2.990 -0.970 1.00 1.12 O ATOM 0 H GLY C 22 8.686 3.334 -1.409 1.00 0.86 H new ATOM 0 HA2 GLY C 22 9.653 0.656 -1.520 1.00 0.93 H new ATOM 0 HA3 GLY C 22 9.865 1.932 -2.703 1.00 0.93 H new ATOM 586 N VAL C 23 12.153 0.769 -1.089 1.00 1.00 N ATOM 587 CA VAL C 23 13.543 0.826 -0.600 1.00 1.14 C ATOM 588 C VAL C 23 14.430 1.688 -1.510 1.00 1.05 C ATOM 589 O VAL C 23 14.133 1.883 -2.686 1.00 1.09 O ATOM 590 CB VAL C 23 14.173 -0.563 -0.343 1.00 1.39 C ATOM 591 CG1 VAL C 23 13.306 -1.373 0.637 1.00 2.32 C ATOM 592 CG2 VAL C 23 14.383 -1.370 -1.629 1.00 2.76 C ATOM 0 H VAL C 23 11.828 -0.169 -1.326 1.00 1.00 H new ATOM 0 HA VAL C 23 13.489 1.309 0.376 1.00 1.14 H new ATOM 0 HB VAL C 23 15.156 -0.380 0.091 1.00 1.39 H new ATOM 0 HG11 VAL C 23 13.763 -2.348 0.807 1.00 2.32 H new ATOM 0 HG12 VAL C 23 13.230 -0.838 1.583 1.00 2.32 H new ATOM 0 HG13 VAL C 23 12.310 -1.508 0.215 1.00 2.32 H new ATOM 0 HG21 VAL C 23 14.828 -2.335 -1.385 1.00 2.76 H new ATOM 0 HG22 VAL C 23 13.423 -1.527 -2.121 1.00 2.76 H new ATOM 0 HG23 VAL C 23 15.048 -0.823 -2.297 1.00 2.76 H new ATOM 602 N VAL C 24 15.497 2.229 -0.928 1.00 1.09 N ATOM 603 CA VAL C 24 16.581 2.969 -1.588 1.00 1.12 C ATOM 604 C VAL C 24 17.648 1.982 -2.127 1.00 0.96 C ATOM 605 O VAL C 24 17.510 0.776 -1.905 1.00 0.97 O ATOM 606 CB VAL C 24 17.144 4.001 -0.578 1.00 1.44 C ATOM 607 CG1 VAL C 24 17.873 3.365 0.616 1.00 2.87 C ATOM 608 CG2 VAL C 24 17.983 5.109 -1.215 1.00 2.69 C ATOM 0 H VAL C 24 15.641 2.161 0.079 1.00 1.09 H new ATOM 0 HA VAL C 24 16.219 3.517 -2.458 1.00 1.12 H new ATOM 0 HB VAL C 24 16.249 4.482 -0.183 1.00 1.44 H new ATOM 0 HG11 VAL C 24 18.239 4.149 1.279 1.00 2.87 H new ATOM 0 HG12 VAL C 24 17.184 2.721 1.162 1.00 2.87 H new ATOM 0 HG13 VAL C 24 18.714 2.773 0.255 1.00 2.87 H new ATOM 0 HG21 VAL C 24 18.338 5.788 -0.440 1.00 2.69 H new ATOM 0 HG22 VAL C 24 18.836 4.668 -1.730 1.00 2.69 H new ATOM 0 HG23 VAL C 24 17.373 5.662 -1.930 1.00 2.69 H new ATOM 618 N GLY C 25 18.690 2.474 -2.810 1.00 1.00 N ATOM 619 CA GLY C 25 19.889 1.707 -3.203 1.00 1.02 C ATOM 620 C GLY C 25 20.750 1.166 -2.046 1.00 1.25 C ATOM 621 O GLY C 25 20.272 1.037 -0.916 1.00 1.58 O ATOM 0 H GLY C 25 18.727 3.446 -3.116 1.00 1.00 H new ATOM 0 HA2 GLY C 25 19.573 0.865 -3.819 1.00 1.02 H new ATOM 0 HA3 GLY C 25 20.515 2.343 -3.829 1.00 1.02 H new ATOM 625 N LEU C 26 21.986 0.752 -2.367 1.00 1.33 N ATOM 626 CA LEU C 26 22.843 -0.123 -1.535 1.00 1.71 C ATOM 627 C LEU C 26 24.163 0.527 -1.074 1.00 2.07 C ATOM 628 O LEU C 26 24.781 1.240 -1.893 1.00 2.17 O ATOM 629 CB LEU C 26 23.152 -1.424 -2.316 1.00 1.84 C ATOM 630 CG LEU C 26 21.987 -2.161 -2.996 1.00 2.25 C ATOM 631 CD1 LEU C 26 22.497 -3.510 -3.507 1.00 3.27 C ATOM 632 CD2 LEU C 26 20.813 -2.444 -2.067 1.00 2.85 C ATOM 0 H LEU C 26 22.436 1.024 -3.241 1.00 1.33 H new ATOM 0 HA LEU C 26 22.278 -0.327 -0.626 1.00 1.71 H new ATOM 0 HB2 LEU C 26 23.887 -1.184 -3.084 1.00 1.84 H new ATOM 0 HB3 LEU C 26 23.628 -2.121 -1.626 1.00 1.84 H new ATOM 0 HG LEU C 26 21.631 -1.508 -3.793 1.00 2.25 H new ATOM 0 HD11 LEU C 26 21.682 -4.047 -3.993 1.00 3.27 H new ATOM 0 HD12 LEU C 26 23.302 -3.347 -4.223 1.00 3.27 H new ATOM 0 HD13 LEU C 26 22.871 -4.099 -2.669 1.00 3.27 H new ATOM 0 HD21 LEU C 26 20.031 -2.966 -2.618 1.00 2.85 H new ATOM 0 HD22 LEU C 26 21.148 -3.065 -1.236 1.00 2.85 H new ATOM 0 HD23 LEU C 26 20.419 -1.504 -1.681 1.00 2.85 H new TER 644 LEU C 26