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= 0.89 K(o=1.7,f=-0.45) USER MOD Set 1.2: C 15 GLN : amide:sc= 0.81 K(o=1.7,f=-0.45) USER MOD Single : A 15 GLN : amide:sc= 0.796 K(o=0.8,f=-3!) USER MOD Single : B 15 GLN : amide:sc= -0.817 X(o=-0.82,f=-1.1) USER MOD Single : B 20 GLN : amide:sc= 1 K(o=1,f=-4.1!) USER MOD Single : C 20 GLN : amide:sc= -1.6 K(o=-1.6,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -20.372 -10.274 4.245 1.00 3.43 N ATOM 2 CA GLY A 13 -20.251 -8.902 3.705 1.00 2.45 C ATOM 3 C GLY A 13 -18.778 -8.580 3.532 1.00 1.96 C ATOM 4 O GLY A 13 -18.025 -9.058 4.374 1.00 2.03 O ATOM 0 HA2 GLY A 13 -20.770 -8.824 2.750 1.00 2.45 H new ATOM 0 HA3 GLY A 13 -20.718 -8.186 4.381 1.00 2.45 H new ATOM 8 N PRO A 14 -18.367 -7.847 2.482 1.00 1.69 N ATOM 9 CA PRO A 14 -16.966 -7.540 2.240 1.00 1.46 C ATOM 10 C PRO A 14 -16.464 -6.446 3.188 1.00 1.09 C ATOM 11 O PRO A 14 -17.248 -5.723 3.809 1.00 1.11 O ATOM 12 CB PRO A 14 -16.893 -7.112 0.772 1.00 1.74 C ATOM 13 CG PRO A 14 -18.255 -6.463 0.535 1.00 1.79 C ATOM 14 CD PRO A 14 -19.199 -7.270 1.432 1.00 1.87 C ATOM 0 HA PRO A 14 -16.321 -8.398 2.431 1.00 1.46 H new ATOM 0 HB2 PRO A 14 -16.076 -6.412 0.596 1.00 1.74 H new ATOM 0 HB3 PRO A 14 -16.731 -7.963 0.111 1.00 1.74 H new ATOM 0 HG2 PRO A 14 -18.249 -5.407 0.806 1.00 1.79 H new ATOM 0 HG3 PRO A 14 -18.550 -6.521 -0.513 1.00 1.79 H new ATOM 0 HD2 PRO A 14 -19.974 -6.631 1.856 1.00 1.87 H new ATOM 0 HD3 PRO A 14 -19.705 -8.050 0.863 1.00 1.87 H new ATOM 22 N GLN A 15 -15.141 -6.340 3.262 1.00 1.06 N ATOM 23 CA GLN A 15 -14.404 -5.234 3.868 1.00 1.04 C ATOM 24 C GLN A 15 -14.362 -3.996 2.956 1.00 0.89 C ATOM 25 O GLN A 15 -14.955 -3.978 1.879 1.00 1.02 O ATOM 26 CB GLN A 15 -13.007 -5.737 4.305 1.00 1.62 C ATOM 27 CG GLN A 15 -11.935 -5.880 3.207 1.00 1.42 C ATOM 28 CD GLN A 15 -12.460 -6.409 1.879 1.00 1.66 C ATOM 29 OE1 GLN A 15 -13.002 -7.497 1.781 1.00 2.75 O ATOM 30 NE2 GLN A 15 -12.408 -5.619 0.835 1.00 2.17 N ATOM 0 H GLN A 15 -14.523 -7.057 2.883 1.00 1.06 H new ATOM 0 HA GLN A 15 -14.928 -4.893 4.761 1.00 1.04 H new ATOM 0 HB2 GLN A 15 -12.624 -5.055 5.064 1.00 1.62 H new ATOM 0 HB3 GLN A 15 -13.132 -6.708 4.784 1.00 1.62 H new ATOM 0 HG2 GLN A 15 -11.472 -4.907 3.039 1.00 1.42 H new ATOM 0 HG3 GLN A 15 -11.152 -6.548 3.566 1.00 1.42 H new ATOM 0 HE21 GLN A 15 -11.957 -4.707 0.907 1.00 2.17 H new ATOM 0 HE22 GLN A 15 -12.819 -5.916 -0.050 1.00 2.17 H new ATOM 39 N GLY A 16 -13.661 -2.948 3.392 1.00 0.88 N ATOM 40 CA GLY A 16 -13.517 -1.696 2.648 1.00 0.87 C ATOM 41 C GLY A 16 -12.559 -1.782 1.459 1.00 0.92 C ATOM 42 O GLY A 16 -11.996 -2.833 1.152 1.00 1.30 O ATOM 0 H GLY A 16 -13.170 -2.945 4.286 1.00 0.88 H new ATOM 0 HA2 GLY A 16 -14.498 -1.385 2.289 1.00 0.87 H new ATOM 0 HA3 GLY A 16 -13.166 -0.920 3.328 1.00 0.87 H new ATOM 46 N ILE A 17 -12.362 -0.651 0.778 1.00 0.95 N ATOM 47 CA ILE A 17 -11.559 -0.576 -0.455 1.00 1.09 C ATOM 48 C ILE A 17 -10.082 -0.837 -0.130 1.00 1.06 C ATOM 49 O ILE A 17 -9.551 -0.237 0.805 1.00 1.10 O ATOM 50 CB ILE A 17 -11.732 0.786 -1.177 1.00 1.34 C ATOM 51 CG1 ILE A 17 -13.190 1.291 -1.201 1.00 1.66 C ATOM 52 CG2 ILE A 17 -11.147 0.699 -2.601 1.00 1.81 C ATOM 53 CD1 ILE A 17 -13.359 2.666 -1.858 1.00 2.04 C ATOM 0 H ILE A 17 -12.755 0.246 1.064 1.00 0.95 H new ATOM 0 HA ILE A 17 -11.917 -1.346 -1.138 1.00 1.09 H new ATOM 0 HB ILE A 17 -11.179 1.526 -0.599 1.00 1.34 H new ATOM 0 HG12 ILE A 17 -13.807 0.567 -1.733 1.00 1.66 H new ATOM 0 HG13 ILE A 17 -13.565 1.339 -0.179 1.00 1.66 H new ATOM 0 HG21 ILE A 17 -11.271 1.658 -3.104 1.00 1.81 H new ATOM 0 HG22 ILE A 17 -10.087 0.453 -2.544 1.00 1.81 H new ATOM 0 HG23 ILE A 17 -11.670 -0.076 -3.162 1.00 1.81 H new ATOM 0 HD11 ILE A 17 -14.410 2.953 -1.837 1.00 2.04 H new ATOM 0 HD12 ILE A 17 -12.771 3.404 -1.313 1.00 2.04 H new ATOM 0 HD13 ILE A 17 -13.016 2.620 -2.892 1.00 2.04 H new ATOM 65 N ALA A 18 -9.410 -1.686 -0.912 1.00 1.12 N ATOM 66 CA ALA A 18 -7.972 -1.906 -0.825 1.00 1.18 C ATOM 67 C ALA A 18 -7.205 -0.582 -0.977 1.00 1.27 C ATOM 68 O ALA A 18 -7.502 0.218 -1.868 1.00 1.82 O ATOM 69 CB ALA A 18 -7.566 -2.934 -1.888 1.00 1.37 C ATOM 0 H ALA A 18 -9.862 -2.247 -1.634 1.00 1.12 H new ATOM 0 HA ALA A 18 -7.714 -2.300 0.158 1.00 1.18 H new ATOM 0 HB1 ALA A 18 -6.491 -3.108 -1.834 1.00 1.37 H new ATOM 0 HB2 ALA A 18 -8.095 -3.870 -1.709 1.00 1.37 H new ATOM 0 HB3 ALA A 18 -7.823 -2.555 -2.877 1.00 1.37 H new ATOM 75 N GLY A 19 -6.259 -0.362 -0.067 1.00 0.89 N ATOM 76 CA GLY A 19 -5.477 0.861 0.092 1.00 0.90 C ATOM 77 C GLY A 19 -4.564 1.153 -1.091 1.00 0.90 C ATOM 78 O GLY A 19 -4.145 0.259 -1.827 1.00 1.27 O ATOM 0 H GLY A 19 -6.003 -1.073 0.618 1.00 0.89 H new ATOM 0 HA2 GLY A 19 -6.156 1.702 0.234 1.00 0.90 H new ATOM 0 HA3 GLY A 19 -4.874 0.783 0.996 1.00 0.90 H new ATOM 82 N GLN A 20 -4.280 2.439 -1.282 1.00 0.96 N ATOM 83 CA GLN A 20 -3.673 2.931 -2.521 1.00 1.06 C ATOM 84 C GLN A 20 -2.187 2.563 -2.576 1.00 0.94 C ATOM 85 O GLN A 20 -1.486 2.705 -1.576 1.00 0.92 O ATOM 86 CB GLN A 20 -3.896 4.448 -2.653 1.00 1.29 C ATOM 87 CG GLN A 20 -5.389 4.826 -2.753 1.00 1.53 C ATOM 88 CD GLN A 20 -6.099 4.149 -3.927 1.00 2.85 C ATOM 89 OE1 GLN A 20 -5.513 3.859 -4.957 1.00 3.80 O ATOM 90 NE2 GLN A 20 -7.363 3.813 -3.816 1.00 3.39 N ATOM 0 H GLN A 20 -4.461 3.166 -0.590 1.00 0.96 H new ATOM 0 HA GLN A 20 -4.156 2.450 -3.372 1.00 1.06 H new ATOM 0 HB2 GLN A 20 -3.455 4.952 -1.793 1.00 1.29 H new ATOM 0 HB3 GLN A 20 -3.374 4.812 -3.538 1.00 1.29 H new ATOM 0 HG2 GLN A 20 -5.891 4.552 -1.825 1.00 1.53 H new ATOM 0 HG3 GLN A 20 -5.478 5.907 -2.856 1.00 1.53 H new ATOM 0 HE21 GLN A 20 -7.879 4.042 -2.966 1.00 3.39 H new ATOM 0 HE22 GLN A 20 -7.829 3.323 -4.579 1.00 3.39 H new ATOM 99 N ARG A 21 -1.704 2.061 -3.720 1.00 1.02 N ATOM 100 CA ARG A 21 -0.364 1.462 -3.798 1.00 1.00 C ATOM 101 C ARG A 21 0.752 2.499 -3.600 1.00 0.88 C ATOM 102 O ARG A 21 0.682 3.620 -4.102 1.00 1.00 O ATOM 103 CB ARG A 21 -0.183 0.648 -5.093 1.00 1.38 C ATOM 104 CG ARG A 21 0.974 -0.344 -4.903 1.00 1.60 C ATOM 105 CD ARG A 21 1.195 -1.332 -6.049 1.00 2.06 C ATOM 106 NE ARG A 21 2.123 -2.368 -5.572 1.00 2.97 N ATOM 107 CZ ARG A 21 3.308 -2.722 -6.044 1.00 4.02 C ATOM 108 NH1 ARG A 21 3.711 -2.388 -7.251 1.00 4.55 N ATOM 109 NH2 ARG A 21 4.115 -3.421 -5.280 1.00 5.21 N ATOM 0 H ARG A 21 -2.218 2.057 -4.601 1.00 1.02 H new ATOM 0 HA ARG A 21 -0.279 0.763 -2.966 1.00 1.00 H new ATOM 0 HB2 ARG A 21 -1.102 0.113 -5.333 1.00 1.38 H new ATOM 0 HB3 ARG A 21 0.026 1.314 -5.930 1.00 1.38 H new ATOM 0 HG2 ARG A 21 1.893 0.222 -4.754 1.00 1.60 H new ATOM 0 HG3 ARG A 21 0.796 -0.910 -3.989 1.00 1.60 H new ATOM 0 HD2 ARG A 21 0.249 -1.778 -6.357 1.00 2.06 H new ATOM 0 HD3 ARG A 21 1.606 -0.822 -6.920 1.00 2.06 H new ATOM 0 HE ARG A 21 1.807 -2.892 -4.756 1.00 2.97 H new ATOM 0 HH11 ARG A 21 3.103 -1.838 -7.858 1.00 4.55 H new ATOM 0 HH12 ARG A 21 4.631 -2.679 -7.580 1.00 4.55 H new ATOM 0 HH21 ARG A 21 3.825 -3.683 -4.338 1.00 5.21 H new ATOM 0 HH22 ARG A 21 5.032 -3.702 -5.629 1.00 5.21 H new ATOM 123 N GLY A 22 1.798 2.094 -2.879 1.00 0.87 N ATOM 124 CA GLY A 22 2.913 2.941 -2.461 1.00 0.97 C ATOM 125 C GLY A 22 3.922 3.265 -3.554 1.00 1.10 C ATOM 126 O GLY A 22 3.939 2.685 -4.638 1.00 1.47 O ATOM 0 H GLY A 22 1.894 1.130 -2.559 1.00 0.87 H new ATOM 0 HA2 GLY A 22 2.512 3.876 -2.069 1.00 0.97 H new ATOM 0 HA3 GLY A 22 3.435 2.449 -1.640 1.00 0.97 H new ATOM 130 N VAL A 23 4.817 4.175 -3.188 1.00 1.02 N ATOM 131 CA VAL A 23 5.904 4.689 -4.018 1.00 1.25 C ATOM 132 C VAL A 23 6.904 3.560 -4.308 1.00 1.19 C ATOM 133 O VAL A 23 7.094 2.650 -3.498 1.00 1.22 O ATOM 134 CB VAL A 23 6.561 5.914 -3.327 1.00 1.56 C ATOM 135 CG1 VAL A 23 7.688 6.527 -4.170 1.00 2.98 C ATOM 136 CG2 VAL A 23 5.524 7.012 -3.028 1.00 1.85 C ATOM 0 H VAL A 23 4.805 4.596 -2.259 1.00 1.02 H new ATOM 0 HA VAL A 23 5.520 5.036 -4.977 1.00 1.25 H new ATOM 0 HB VAL A 23 6.983 5.537 -2.395 1.00 1.56 H new ATOM 0 HG11 VAL A 23 8.114 7.380 -3.642 1.00 2.98 H new ATOM 0 HG12 VAL A 23 8.464 5.780 -4.339 1.00 2.98 H new ATOM 0 HG13 VAL A 23 7.287 6.857 -5.129 1.00 2.98 H new ATOM 0 HG21 VAL A 23 6.016 7.856 -2.544 1.00 1.85 H new ATOM 0 HG22 VAL A 23 5.067 7.344 -3.960 1.00 1.85 H new ATOM 0 HG23 VAL A 23 4.753 6.614 -2.368 1.00 1.85 H new ATOM 146 N VAL A 24 7.545 3.607 -5.477 1.00 1.33 N ATOM 147 CA VAL A 24 8.634 2.688 -5.851 1.00 1.36 C ATOM 148 C VAL A 24 9.732 2.636 -4.777 1.00 1.34 C ATOM 149 O VAL A 24 9.910 3.573 -3.996 1.00 1.44 O ATOM 150 CB VAL A 24 9.229 3.029 -7.241 1.00 1.66 C ATOM 151 CG1 VAL A 24 8.248 2.585 -8.337 1.00 2.12 C ATOM 152 CG2 VAL A 24 9.562 4.520 -7.418 1.00 1.84 C ATOM 0 H VAL A 24 7.324 4.290 -6.202 1.00 1.33 H new ATOM 0 HA VAL A 24 8.193 1.694 -5.920 1.00 1.36 H new ATOM 0 HB VAL A 24 10.173 2.490 -7.321 1.00 1.66 H new ATOM 0 HG11 VAL A 24 8.664 2.824 -9.316 1.00 2.12 H new ATOM 0 HG12 VAL A 24 8.084 1.510 -8.265 1.00 2.12 H new ATOM 0 HG13 VAL A 24 7.299 3.106 -8.209 1.00 2.12 H new ATOM 0 HG21 VAL A 24 9.974 4.685 -8.414 1.00 1.84 H new ATOM 0 HG22 VAL A 24 8.655 5.112 -7.298 1.00 1.84 H new ATOM 0 HG23 VAL A 24 10.294 4.821 -6.668 1.00 1.84 H new ATOM 162 N GLY A 25 10.471 1.524 -4.718 1.00 1.33 N ATOM 163 CA GLY A 25 11.794 1.540 -4.099 1.00 1.36 C ATOM 164 C GLY A 25 12.767 2.149 -5.098 1.00 1.44 C ATOM 165 O GLY A 25 12.721 1.854 -6.288 1.00 2.17 O ATOM 0 H GLY A 25 10.180 0.618 -5.085 1.00 1.33 H new ATOM 0 HA2 GLY A 25 11.778 2.122 -3.178 1.00 1.36 H new ATOM 0 HA3 GLY A 25 12.103 0.529 -3.832 1.00 1.36 H new ATOM 169 N LEU A 26 13.580 3.080 -4.627 1.00 0.97 N ATOM 170 CA LEU A 26 14.485 3.839 -5.478 1.00 1.09 C ATOM 171 C LEU A 26 15.819 3.100 -5.631 1.00 0.87 C ATOM 172 O LEU A 26 15.991 2.019 -5.061 1.00 0.77 O ATOM 173 CB LEU A 26 14.588 5.261 -4.880 1.00 1.48 C ATOM 174 CG LEU A 26 13.547 6.251 -5.445 1.00 1.88 C ATOM 175 CD1 LEU A 26 12.140 6.031 -4.876 1.00 3.10 C ATOM 176 CD2 LEU A 26 13.973 7.701 -5.177 1.00 2.52 C ATOM 0 H LEU A 26 13.632 3.333 -3.640 1.00 0.97 H new ATOM 0 HA LEU A 26 14.116 3.937 -6.499 1.00 1.09 H new ATOM 0 HB2 LEU A 26 14.468 5.200 -3.798 1.00 1.48 H new ATOM 0 HB3 LEU A 26 15.588 5.653 -5.068 1.00 1.48 H new ATOM 0 HG LEU A 26 13.506 6.063 -6.518 1.00 1.88 H new ATOM 0 HD11 LEU A 26 11.454 6.757 -5.311 1.00 3.10 H new ATOM 0 HD12 LEU A 26 11.803 5.023 -5.118 1.00 3.10 H new ATOM 0 HD13 LEU A 26 12.162 6.156 -3.793 1.00 3.10 H new ATOM 0 HD21 LEU A 26 13.225 8.381 -5.584 1.00 2.52 H new ATOM 0 HD22 LEU A 26 14.063 7.861 -4.103 1.00 2.52 H new ATOM 0 HD23 LEU A 26 14.934 7.892 -5.654 1.00 2.52 H new ATOM 188 N PRO A 27 16.792 3.704 -6.332 1.00 1.16 N ATOM 189 CA PRO A 27 18.159 3.689 -5.847 1.00 1.57 C ATOM 190 C PRO A 27 18.243 4.287 -4.434 1.00 2.06 C ATOM 191 O PRO A 27 17.237 4.421 -3.735 1.00 2.30 O ATOM 192 CB PRO A 27 18.958 4.469 -6.905 1.00 2.39 C ATOM 193 CG PRO A 27 17.940 5.481 -7.420 1.00 2.39 C ATOM 194 CD PRO A 27 16.649 4.666 -7.420 1.00 1.54 C ATOM 0 HA PRO A 27 18.567 2.685 -5.733 1.00 1.57 H new ATOM 0 HB2 PRO A 27 19.831 4.958 -6.473 1.00 2.39 H new ATOM 0 HB3 PRO A 27 19.319 3.817 -7.701 1.00 2.39 H new ATOM 0 HG2 PRO A 27 17.870 6.355 -6.772 1.00 2.39 H new ATOM 0 HG3 PRO A 27 18.193 5.843 -8.416 1.00 2.39 H new ATOM 0 HD2 PRO A 27 15.781 5.307 -7.265 1.00 1.54 H new ATOM 0 HD3 PRO A 27 16.505 4.160 -8.374 1.00 1.54 H new ATOM 202 N GLY A 28 19.456 4.586 -3.979 1.00 2.65 N ATOM 203 CA GLY A 28 19.662 5.419 -2.763 1.00 3.64 C ATOM 204 C GLY A 28 18.598 6.512 -2.516 1.00 4.91 C ATOM 205 O GLY A 28 18.461 7.402 -3.379 1.00 5.44 O ATOM 206 OXT GLY A 28 17.889 6.465 -1.477 1.00 5.61 O ATOM 0 H GLY A 28 20.320 4.272 -4.422 1.00 2.65 H new ATOM 0 HA2 GLY A 28 19.690 4.761 -1.894 1.00 3.64 H new ATOM 0 HA3 GLY A 28 20.639 5.897 -2.833 1.00 3.64 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -20.756 -4.200 10.022 1.00 2.45 N ATOM 212 CA PRO B 12 -20.458 -3.779 8.625 1.00 1.93 C ATOM 213 C PRO B 12 -19.146 -4.434 8.176 1.00 1.58 C ATOM 214 O PRO B 12 -18.656 -5.305 8.891 1.00 1.88 O ATOM 215 CB PRO B 12 -20.392 -2.236 8.627 1.00 2.06 C ATOM 216 CG PRO B 12 -20.027 -1.901 10.074 1.00 2.38 C ATOM 217 CD PRO B 12 -20.831 -2.960 10.823 1.00 2.53 C ATOM 0 HA PRO B 12 -21.223 -4.096 7.916 1.00 1.93 H new ATOM 0 HB2 PRO B 12 -19.644 -1.865 7.927 1.00 2.06 H new ATOM 0 HB3 PRO B 12 -21.345 -1.792 8.340 1.00 2.06 H new ATOM 0 HG2 PRO B 12 -18.956 -1.986 10.261 1.00 2.38 H new ATOM 0 HG3 PRO B 12 -20.319 -0.888 10.350 1.00 2.38 H new ATOM 0 HD2 PRO B 12 -20.424 -3.120 11.821 1.00 2.53 H new ATOM 0 HD3 PRO B 12 -21.866 -2.643 10.948 1.00 2.53 H new ATOM 225 N GLY B 13 -18.575 -4.023 7.040 1.00 1.28 N ATOM 226 CA GLY B 13 -17.185 -4.345 6.718 1.00 0.95 C ATOM 227 C GLY B 13 -16.213 -3.553 7.613 1.00 0.97 C ATOM 228 O GLY B 13 -16.540 -2.424 7.989 1.00 1.21 O ATOM 0 H GLY B 13 -19.054 -3.468 6.331 1.00 1.28 H new ATOM 0 HA2 GLY B 13 -17.016 -5.414 6.848 1.00 0.95 H new ATOM 0 HA3 GLY B 13 -16.988 -4.117 5.670 1.00 0.95 H new ATOM 232 N PRO B 14 -15.032 -4.105 7.940 1.00 1.11 N ATOM 233 CA PRO B 14 -13.916 -3.368 8.525 1.00 1.44 C ATOM 234 C PRO B 14 -13.190 -2.540 7.452 1.00 1.36 C ATOM 235 O PRO B 14 -13.424 -2.726 6.257 1.00 2.27 O ATOM 236 CB PRO B 14 -13.008 -4.448 9.124 1.00 1.83 C ATOM 237 CG PRO B 14 -13.216 -5.635 8.185 1.00 1.62 C ATOM 238 CD PRO B 14 -14.685 -5.507 7.775 1.00 1.33 C ATOM 0 HA PRO B 14 -14.236 -2.651 9.281 1.00 1.44 H new ATOM 0 HB2 PRO B 14 -11.966 -4.131 9.148 1.00 1.83 H new ATOM 0 HB3 PRO B 14 -13.291 -4.690 10.148 1.00 1.83 H new ATOM 0 HG2 PRO B 14 -12.552 -5.586 7.322 1.00 1.62 H new ATOM 0 HG3 PRO B 14 -13.019 -6.583 8.686 1.00 1.62 H new ATOM 0 HD2 PRO B 14 -14.830 -5.825 6.743 1.00 1.33 H new ATOM 0 HD3 PRO B 14 -15.319 -6.140 8.396 1.00 1.33 H new ATOM 246 N GLN B 15 -12.291 -1.643 7.875 1.00 1.46 N ATOM 247 CA GLN B 15 -11.392 -0.880 6.994 1.00 1.32 C ATOM 248 C GLN B 15 -10.603 -1.810 6.064 1.00 1.13 C ATOM 249 O GLN B 15 -10.092 -2.838 6.506 1.00 1.95 O ATOM 250 CB GLN B 15 -10.474 0.012 7.857 1.00 1.97 C ATOM 251 CG GLN B 15 -9.366 0.772 7.085 1.00 2.26 C ATOM 252 CD GLN B 15 -7.956 0.162 7.174 1.00 2.97 C ATOM 253 OE1 GLN B 15 -6.954 0.853 7.063 1.00 4.06 O ATOM 254 NE2 GLN B 15 -7.785 -1.126 7.386 1.00 3.62 N ATOM 0 H GLN B 15 -12.164 -1.421 8.862 1.00 1.46 H new ATOM 0 HA GLN B 15 -11.981 -0.234 6.343 1.00 1.32 H new ATOM 0 HB2 GLN B 15 -11.093 0.741 8.381 1.00 1.97 H new ATOM 0 HB3 GLN B 15 -10.002 -0.610 8.617 1.00 1.97 H new ATOM 0 HG2 GLN B 15 -9.653 0.828 6.035 1.00 2.26 H new ATOM 0 HG3 GLN B 15 -9.324 1.795 7.459 1.00 2.26 H new ATOM 0 HE21 GLN B 15 -8.595 -1.739 7.485 1.00 3.62 H new ATOM 0 HE22 GLN B 15 -6.843 -1.511 7.452 1.00 3.62 H new ATOM 263 N GLY B 16 -10.490 -1.427 4.787 1.00 0.73 N ATOM 264 CA GLY B 16 -9.957 -2.265 3.716 1.00 0.66 C ATOM 265 C GLY B 16 -8.490 -2.648 3.877 1.00 0.82 C ATOM 266 O GLY B 16 -7.736 -2.015 4.611 1.00 1.10 O ATOM 0 H GLY B 16 -10.775 -0.502 4.466 1.00 0.73 H new ATOM 0 HA2 GLY B 16 -10.552 -3.176 3.656 1.00 0.66 H new ATOM 0 HA3 GLY B 16 -10.080 -1.741 2.768 1.00 0.66 H new ATOM 270 N ILE B 17 -8.072 -3.696 3.161 1.00 0.91 N ATOM 271 CA ILE B 17 -6.674 -4.173 3.191 1.00 1.08 C ATOM 272 C ILE B 17 -5.692 -3.053 2.807 1.00 1.07 C ATOM 273 O ILE B 17 -5.927 -2.349 1.832 1.00 1.07 O ATOM 274 CB ILE B 17 -6.493 -5.447 2.329 1.00 1.30 C ATOM 275 CG1 ILE B 17 -6.821 -5.224 0.832 1.00 2.36 C ATOM 276 CG2 ILE B 17 -7.340 -6.579 2.937 1.00 2.56 C ATOM 277 CD1 ILE B 17 -6.626 -6.464 -0.048 1.00 3.32 C ATOM 0 H ILE B 17 -8.681 -4.237 2.548 1.00 0.91 H new ATOM 0 HA ILE B 17 -6.437 -4.456 4.216 1.00 1.08 H new ATOM 0 HB ILE B 17 -5.439 -5.724 2.347 1.00 1.30 H new ATOM 0 HG12 ILE B 17 -7.855 -4.890 0.744 1.00 2.36 H new ATOM 0 HG13 ILE B 17 -6.192 -4.419 0.450 1.00 2.36 H new ATOM 0 HG21 ILE B 17 -7.222 -7.483 2.339 1.00 2.56 H new ATOM 0 HG22 ILE B 17 -7.010 -6.773 3.957 1.00 2.56 H new ATOM 0 HG23 ILE B 17 -8.389 -6.284 2.945 1.00 2.56 H new ATOM 0 HD11 ILE B 17 -6.878 -6.221 -1.080 1.00 3.32 H new ATOM 0 HD12 ILE B 17 -5.587 -6.788 0.006 1.00 3.32 H new ATOM 0 HD13 ILE B 17 -7.275 -7.266 0.304 1.00 3.32 H new ATOM 289 N ALA B 18 -4.628 -2.852 3.586 1.00 1.17 N ATOM 290 CA ALA B 18 -3.739 -1.702 3.421 1.00 1.24 C ATOM 291 C ALA B 18 -2.890 -1.771 2.139 1.00 1.23 C ATOM 292 O ALA B 18 -2.499 -2.844 1.671 1.00 1.31 O ATOM 293 CB ALA B 18 -2.863 -1.561 4.673 1.00 1.47 C ATOM 0 H ALA B 18 -4.360 -3.478 4.345 1.00 1.17 H new ATOM 0 HA ALA B 18 -4.358 -0.813 3.306 1.00 1.24 H new ATOM 0 HB1 ALA B 18 -2.198 -0.706 4.557 1.00 1.47 H new ATOM 0 HB2 ALA B 18 -3.498 -1.411 5.546 1.00 1.47 H new ATOM 0 HB3 ALA B 18 -2.270 -2.466 4.806 1.00 1.47 H new ATOM 299 N GLY B 19 -2.546 -0.592 1.621 1.00 1.21 N ATOM 300 CA GLY B 19 -1.636 -0.403 0.500 1.00 1.26 C ATOM 301 C GLY B 19 -0.202 -0.729 0.908 1.00 1.44 C ATOM 302 O GLY B 19 0.233 -0.467 2.030 1.00 1.84 O ATOM 0 H GLY B 19 -2.909 0.288 1.987 1.00 1.21 H new ATOM 0 HA2 GLY B 19 -1.937 -1.041 -0.331 1.00 1.26 H new ATOM 0 HA3 GLY B 19 -1.694 0.627 0.148 1.00 1.26 H new ATOM 306 N GLN B 20 0.565 -1.284 -0.025 1.00 1.38 N ATOM 307 CA GLN B 20 1.971 -1.618 0.194 1.00 1.65 C ATOM 308 C GLN B 20 2.860 -0.927 -0.838 1.00 1.10 C ATOM 309 O GLN B 20 2.399 -0.515 -1.899 1.00 0.95 O ATOM 310 CB GLN B 20 2.168 -3.147 0.261 1.00 2.42 C ATOM 311 CG GLN B 20 2.285 -3.902 -1.077 1.00 2.36 C ATOM 312 CD GLN B 20 1.086 -3.787 -2.016 1.00 2.30 C ATOM 313 OE1 GLN B 20 1.230 -3.569 -3.208 1.00 2.68 O ATOM 314 NE2 GLN B 20 -0.136 -3.930 -1.549 1.00 2.62 N ATOM 0 H GLN B 20 0.229 -1.516 -0.959 1.00 1.38 H new ATOM 0 HA GLN B 20 2.284 -1.233 1.165 1.00 1.65 H new ATOM 0 HB2 GLN B 20 3.069 -3.346 0.841 1.00 2.42 H new ATOM 0 HB3 GLN B 20 1.331 -3.571 0.816 1.00 2.42 H new ATOM 0 HG2 GLN B 20 3.168 -3.538 -1.601 1.00 2.36 H new ATOM 0 HG3 GLN B 20 2.454 -4.957 -0.863 1.00 2.36 H new ATOM 0 HE21 GLN B 20 -0.285 -4.113 -0.557 1.00 2.62 H new ATOM 0 HE22 GLN B 20 -0.935 -3.858 -2.179 1.00 2.62 H new ATOM 323 N ARG B 21 4.144 -0.795 -0.508 1.00 1.24 N ATOM 324 CA ARG B 21 5.173 -0.193 -1.360 1.00 1.07 C ATOM 325 C ARG B 21 5.315 -0.806 -2.765 1.00 0.99 C ATOM 326 O ARG B 21 4.941 -1.957 -2.988 1.00 1.14 O ATOM 327 CB ARG B 21 6.504 -0.193 -0.596 1.00 1.38 C ATOM 328 CG ARG B 21 7.020 -1.592 -0.205 1.00 1.58 C ATOM 329 CD ARG B 21 7.389 -1.664 1.284 1.00 1.58 C ATOM 330 NE ARG B 21 7.854 -3.018 1.643 1.00 2.56 N ATOM 331 CZ ARG B 21 8.084 -3.478 2.868 1.00 3.10 C ATOM 332 NH1 ARG B 21 7.922 -2.728 3.940 1.00 3.20 N ATOM 333 NH2 ARG B 21 8.482 -4.721 3.032 1.00 4.31 N ATOM 0 H ARG B 21 4.510 -1.114 0.389 1.00 1.24 H new ATOM 0 HA ARG B 21 4.849 0.826 -1.570 1.00 1.07 H new ATOM 0 HB2 ARG B 21 7.259 0.300 -1.208 1.00 1.38 H new ATOM 0 HB3 ARG B 21 6.388 0.403 0.309 1.00 1.38 H new ATOM 0 HG2 ARG B 21 6.256 -2.337 -0.427 1.00 1.58 H new ATOM 0 HG3 ARG B 21 7.893 -1.840 -0.809 1.00 1.58 H new ATOM 0 HD2 ARG B 21 8.169 -0.936 1.506 1.00 1.58 H new ATOM 0 HD3 ARG B 21 6.524 -1.399 1.891 1.00 1.58 H new ATOM 0 HE ARG B 21 8.015 -3.666 0.872 1.00 2.56 H new ATOM 0 HH11 ARG B 21 7.611 -1.761 3.844 1.00 3.20 H new ATOM 0 HH12 ARG B 21 8.108 -3.114 4.866 1.00 3.20 H new ATOM 0 HH21 ARG B 21 8.612 -5.326 2.221 1.00 4.31 H new ATOM 0 HH22 ARG B 21 8.660 -5.080 3.970 1.00 4.31 H new ATOM 347 N GLY B 22 5.921 -0.029 -3.676 1.00 1.27 N ATOM 348 CA GLY B 22 6.084 -0.300 -5.114 1.00 1.69 C ATOM 349 C GLY B 22 7.136 -1.370 -5.437 1.00 1.95 C ATOM 350 O GLY B 22 6.955 -2.523 -5.062 1.00 2.94 O ATOM 0 H GLY B 22 6.338 0.864 -3.411 1.00 1.27 H new ATOM 0 HA2 GLY B 22 5.124 -0.614 -5.524 1.00 1.69 H new ATOM 0 HA3 GLY B 22 6.358 0.627 -5.618 1.00 1.69 H new ATOM 354 N VAL B 23 8.189 -1.020 -6.187 1.00 1.54 N ATOM 355 CA VAL B 23 9.243 -1.952 -6.647 1.00 1.72 C ATOM 356 C VAL B 23 10.626 -1.299 -6.664 1.00 1.54 C ATOM 357 O VAL B 23 10.713 -0.116 -6.957 1.00 1.79 O ATOM 358 CB VAL B 23 8.953 -2.533 -8.050 1.00 2.47 C ATOM 359 CG1 VAL B 23 7.809 -3.561 -8.014 1.00 3.54 C ATOM 360 CG2 VAL B 23 8.638 -1.465 -9.114 1.00 2.65 C ATOM 0 H VAL B 23 8.341 -0.062 -6.501 1.00 1.54 H new ATOM 0 HA VAL B 23 9.238 -2.765 -5.921 1.00 1.72 H new ATOM 0 HB VAL B 23 9.882 -3.023 -8.343 1.00 2.47 H new ATOM 0 HG11 VAL B 23 7.635 -3.947 -9.018 1.00 3.54 H new ATOM 0 HG12 VAL B 23 8.079 -4.383 -7.351 1.00 3.54 H new ATOM 0 HG13 VAL B 23 6.901 -3.082 -7.647 1.00 3.54 H new ATOM 0 HG21 VAL B 23 8.446 -1.950 -10.071 1.00 2.65 H new ATOM 0 HG22 VAL B 23 7.757 -0.898 -8.811 1.00 2.65 H new ATOM 0 HG23 VAL B 23 9.487 -0.789 -9.214 1.00 2.65 H new ATOM 370 N VAL B 24 11.662 -2.063 -6.293 1.00 1.49 N ATOM 371 CA VAL B 24 12.988 -1.590 -5.830 1.00 1.39 C ATOM 372 C VAL B 24 13.992 -1.230 -6.939 1.00 1.40 C ATOM 373 O VAL B 24 13.838 -1.666 -8.078 1.00 1.51 O ATOM 374 CB VAL B 24 13.629 -2.597 -4.844 1.00 1.54 C ATOM 375 CG1 VAL B 24 12.688 -2.829 -3.644 1.00 2.15 C ATOM 376 CG2 VAL B 24 13.951 -3.955 -5.492 1.00 2.35 C ATOM 0 H VAL B 24 11.602 -3.081 -6.306 1.00 1.49 H new ATOM 0 HA VAL B 24 12.768 -0.650 -5.324 1.00 1.39 H new ATOM 0 HB VAL B 24 14.571 -2.155 -4.520 1.00 1.54 H new ATOM 0 HG11 VAL B 24 13.146 -3.539 -2.955 1.00 2.15 H new ATOM 0 HG12 VAL B 24 12.514 -1.884 -3.130 1.00 2.15 H new ATOM 0 HG13 VAL B 24 11.738 -3.229 -3.999 1.00 2.15 H new ATOM 0 HG21 VAL B 24 14.398 -4.616 -4.749 1.00 2.35 H new ATOM 0 HG22 VAL B 24 13.033 -4.404 -5.871 1.00 2.35 H new ATOM 0 HG23 VAL B 24 14.650 -3.809 -6.315 1.00 2.35 H new ATOM 386 N GLY B 25 15.022 -0.449 -6.572 1.00 1.46 N ATOM 387 CA GLY B 25 16.127 -0.009 -7.433 1.00 1.61 C ATOM 388 C GLY B 25 17.478 -0.633 -7.066 1.00 1.54 C ATOM 389 O GLY B 25 17.604 -1.854 -7.098 1.00 1.88 O ATOM 0 H GLY B 25 15.109 -0.091 -5.621 1.00 1.46 H new ATOM 0 HA2 GLY B 25 15.891 -0.257 -8.468 1.00 1.61 H new ATOM 0 HA3 GLY B 25 16.210 1.076 -7.376 1.00 1.61 H new ATOM 393 N LEU B 26 18.513 0.192 -6.839 1.00 1.46 N ATOM 394 CA LEU B 26 19.911 -0.155 -7.123 1.00 1.86 C ATOM 395 C LEU B 26 20.964 0.834 -6.550 1.00 1.89 C ATOM 396 O LEU B 26 20.643 1.995 -6.247 1.00 1.88 O ATOM 397 CB LEU B 26 20.092 -0.357 -8.653 1.00 2.45 C ATOM 398 CG LEU B 26 20.025 0.900 -9.557 1.00 2.83 C ATOM 399 CD1 LEU B 26 20.520 0.523 -10.962 1.00 3.58 C ATOM 400 CD2 LEU B 26 18.610 1.490 -9.697 1.00 2.80 C ATOM 0 H LEU B 26 18.399 1.128 -6.449 1.00 1.46 H new ATOM 0 HA LEU B 26 20.109 -1.087 -6.593 1.00 1.86 H new ATOM 0 HB2 LEU B 26 21.057 -0.837 -8.816 1.00 2.45 H new ATOM 0 HB3 LEU B 26 19.327 -1.056 -8.992 1.00 2.45 H new ATOM 0 HG LEU B 26 20.648 1.658 -9.082 1.00 2.83 H new ATOM 0 HD11 LEU B 26 20.478 1.399 -11.610 1.00 3.58 H new ATOM 0 HD12 LEU B 26 21.548 0.165 -10.902 1.00 3.58 H new ATOM 0 HD13 LEU B 26 19.886 -0.262 -11.373 1.00 3.58 H new ATOM 0 HD21 LEU B 26 18.644 2.367 -10.344 1.00 2.80 H new ATOM 0 HD22 LEU B 26 17.946 0.743 -10.132 1.00 2.80 H new ATOM 0 HD23 LEU B 26 18.237 1.779 -8.714 1.00 2.80 H new ATOM 412 N PRO B 27 22.223 0.376 -6.407 1.00 2.13 N ATOM 413 CA PRO B 27 23.398 1.243 -6.367 1.00 2.47 C ATOM 414 C PRO B 27 23.776 1.755 -7.779 1.00 3.20 C ATOM 415 O PRO B 27 23.305 1.156 -8.776 1.00 3.41 O ATOM 416 CB PRO B 27 24.493 0.364 -5.757 1.00 2.45 C ATOM 417 CG PRO B 27 24.195 -0.995 -6.381 1.00 2.65 C ATOM 418 CD PRO B 27 22.666 -1.016 -6.424 1.00 2.34 C ATOM 0 HA PRO B 27 23.231 2.148 -5.783 1.00 2.47 H new ATOM 0 HB2 PRO B 27 25.491 0.720 -6.012 1.00 2.45 H new ATOM 0 HB3 PRO B 27 24.434 0.335 -4.669 1.00 2.45 H new ATOM 0 HG2 PRO B 27 24.630 -1.088 -7.376 1.00 2.65 H new ATOM 0 HG3 PRO B 27 24.595 -1.813 -5.781 1.00 2.65 H new ATOM 0 HD2 PRO B 27 22.312 -1.523 -7.321 1.00 2.34 H new ATOM 0 HD3 PRO B 27 22.263 -1.560 -5.570 1.00 2.34 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -23.230 -0.818 4.916 1.00 2.16 N ATOM 428 CA PRO C 11 -22.062 -0.638 4.015 1.00 1.98 C ATOM 429 C PRO C 11 -20.955 -1.670 4.333 1.00 1.70 C ATOM 430 O PRO C 11 -21.040 -2.333 5.379 1.00 1.66 O ATOM 431 CB PRO C 11 -21.565 0.807 4.216 1.00 2.02 C ATOM 432 CG PRO C 11 -21.979 1.123 5.651 1.00 2.11 C ATOM 433 CD PRO C 11 -23.334 0.424 5.717 1.00 2.29 C ATOM 0 HA PRO C 11 -22.341 -0.803 2.974 1.00 1.98 H new ATOM 0 HB2 PRO C 11 -20.486 0.884 4.082 1.00 2.02 H new ATOM 0 HB3 PRO C 11 -22.024 1.493 3.504 1.00 2.02 H new ATOM 0 HG2 PRO C 11 -21.274 0.727 6.382 1.00 2.11 H new ATOM 0 HG3 PRO C 11 -22.057 2.195 5.832 1.00 2.11 H new ATOM 0 HD2 PRO C 11 -23.598 0.194 6.749 1.00 2.29 H new ATOM 0 HD3 PRO C 11 -24.119 1.070 5.324 1.00 2.29 H new ATOM 443 N PRO C 12 -19.924 -1.782 3.473 1.00 1.57 N ATOM 444 CA PRO C 12 -18.616 -2.317 3.847 1.00 1.38 C ATOM 445 C PRO C 12 -17.913 -1.339 4.816 1.00 1.26 C ATOM 446 O PRO C 12 -18.584 -0.572 5.510 1.00 1.37 O ATOM 447 CB PRO C 12 -17.889 -2.513 2.511 1.00 1.47 C ATOM 448 CG PRO C 12 -18.445 -1.401 1.629 1.00 1.61 C ATOM 449 CD PRO C 12 -19.892 -1.276 2.102 1.00 1.70 C ATOM 0 HA PRO C 12 -18.653 -3.262 4.390 1.00 1.38 H new ATOM 0 HB2 PRO C 12 -16.808 -2.429 2.627 1.00 1.47 H new ATOM 0 HB3 PRO C 12 -18.089 -3.497 2.087 1.00 1.47 H new ATOM 0 HG2 PRO C 12 -17.896 -0.469 1.761 1.00 1.61 H new ATOM 0 HG3 PRO C 12 -18.387 -1.658 0.571 1.00 1.61 H new ATOM 0 HD2 PRO C 12 -20.225 -0.239 2.063 1.00 1.70 H new ATOM 0 HD3 PRO C 12 -20.561 -1.850 1.461 1.00 1.70 H new ATOM 457 N GLY C 13 -16.578 -1.365 4.876 1.00 1.18 N ATOM 458 CA GLY C 13 -15.773 -0.390 5.618 1.00 1.25 C ATOM 459 C GLY C 13 -15.163 0.688 4.713 1.00 0.98 C ATOM 460 O GLY C 13 -15.385 0.671 3.498 1.00 1.00 O ATOM 0 H GLY C 13 -16.018 -2.075 4.403 1.00 1.18 H new ATOM 0 HA2 GLY C 13 -16.395 0.087 6.375 1.00 1.25 H new ATOM 0 HA3 GLY C 13 -14.973 -0.911 6.144 1.00 1.25 H new ATOM 464 N PRO C 14 -14.380 1.624 5.281 1.00 1.00 N ATOM 465 CA PRO C 14 -13.675 2.651 4.522 1.00 1.10 C ATOM 466 C PRO C 14 -12.444 2.089 3.794 1.00 1.18 C ATOM 467 O PRO C 14 -11.955 1.008 4.114 1.00 2.29 O ATOM 468 CB PRO C 14 -13.270 3.702 5.563 1.00 1.43 C ATOM 469 CG PRO C 14 -13.050 2.863 6.821 1.00 1.41 C ATOM 470 CD PRO C 14 -14.137 1.794 6.708 1.00 1.24 C ATOM 0 HA PRO C 14 -14.305 3.068 3.736 1.00 1.10 H new ATOM 0 HB2 PRO C 14 -12.366 4.235 5.269 1.00 1.43 H new ATOM 0 HB3 PRO C 14 -14.049 4.450 5.707 1.00 1.43 H new ATOM 0 HG2 PRO C 14 -12.052 2.425 6.846 1.00 1.41 H new ATOM 0 HG3 PRO C 14 -13.160 3.457 7.728 1.00 1.41 H new ATOM 0 HD2 PRO C 14 -13.814 0.858 7.164 1.00 1.24 H new ATOM 0 HD3 PRO C 14 -15.045 2.104 7.225 1.00 1.24 H new ATOM 478 N GLN C 15 -11.932 2.871 2.839 1.00 1.00 N ATOM 479 CA GLN C 15 -10.611 2.772 2.230 1.00 0.89 C ATOM 480 C GLN C 15 -9.495 2.455 3.238 1.00 0.97 C ATOM 481 O GLN C 15 -9.328 3.165 4.228 1.00 1.63 O ATOM 482 CB GLN C 15 -10.371 4.144 1.563 1.00 1.23 C ATOM 483 CG GLN C 15 -9.017 4.347 0.869 1.00 1.21 C ATOM 484 CD GLN C 15 -8.921 3.588 -0.440 1.00 1.21 C ATOM 485 OE1 GLN C 15 -9.005 4.141 -1.523 1.00 1.56 O ATOM 486 NE2 GLN C 15 -8.785 2.289 -0.400 1.00 1.10 N ATOM 0 H GLN C 15 -12.471 3.643 2.447 1.00 1.00 H new ATOM 0 HA GLN C 15 -10.584 1.944 1.522 1.00 0.89 H new ATOM 0 HB2 GLN C 15 -11.158 4.306 0.827 1.00 1.23 H new ATOM 0 HB3 GLN C 15 -10.482 4.916 2.324 1.00 1.23 H new ATOM 0 HG2 GLN C 15 -8.863 5.410 0.682 1.00 1.21 H new ATOM 0 HG3 GLN C 15 -8.218 4.021 1.535 1.00 1.21 H new ATOM 0 HE21 GLN C 15 -8.713 1.811 0.498 1.00 1.10 H new ATOM 0 HE22 GLN C 15 -8.750 1.753 -1.267 1.00 1.10 H new ATOM 495 N GLY C 16 -8.687 1.432 2.931 1.00 0.75 N ATOM 496 CA GLY C 16 -7.449 1.110 3.638 1.00 0.89 C ATOM 497 C GLY C 16 -6.348 2.152 3.442 1.00 1.04 C ATOM 498 O GLY C 16 -6.277 2.823 2.411 1.00 1.08 O ATOM 0 H GLY C 16 -8.885 0.791 2.163 1.00 0.75 H new ATOM 0 HA2 GLY C 16 -7.662 1.014 4.703 1.00 0.89 H new ATOM 0 HA3 GLY C 16 -7.086 0.141 3.297 1.00 0.89 H new ATOM 502 N ILE C 17 -5.454 2.256 4.426 1.00 1.35 N ATOM 503 CA ILE C 17 -4.305 3.187 4.416 1.00 1.50 C ATOM 504 C ILE C 17 -3.406 2.972 3.180 1.00 1.22 C ATOM 505 O ILE C 17 -3.288 1.854 2.689 1.00 1.08 O ATOM 506 CB ILE C 17 -3.527 3.065 5.753 1.00 1.83 C ATOM 507 CG1 ILE C 17 -4.414 3.542 6.930 1.00 2.38 C ATOM 508 CG2 ILE C 17 -2.211 3.868 5.711 1.00 1.89 C ATOM 509 CD1 ILE C 17 -3.832 3.243 8.317 1.00 2.82 C ATOM 0 H ILE C 17 -5.502 1.688 5.272 1.00 1.35 H new ATOM 0 HA ILE C 17 -4.675 4.209 4.335 1.00 1.50 H new ATOM 0 HB ILE C 17 -3.272 2.016 5.902 1.00 1.83 H new ATOM 0 HG12 ILE C 17 -4.572 4.617 6.839 1.00 2.38 H new ATOM 0 HG13 ILE C 17 -5.392 3.068 6.849 1.00 2.38 H new ATOM 0 HG21 ILE C 17 -1.690 3.762 6.662 1.00 1.89 H new ATOM 0 HG22 ILE C 17 -1.580 3.490 4.907 1.00 1.89 H new ATOM 0 HG23 ILE C 17 -2.432 4.920 5.534 1.00 1.89 H new ATOM 0 HD11 ILE C 17 -4.514 3.609 9.084 1.00 2.82 H new ATOM 0 HD12 ILE C 17 -3.700 2.167 8.432 1.00 2.82 H new ATOM 0 HD13 ILE C 17 -2.868 3.740 8.422 1.00 2.82 H new ATOM 521 N ALA C 18 -2.762 4.028 2.667 1.00 1.25 N ATOM 522 CA ALA C 18 -1.901 3.980 1.477 1.00 1.14 C ATOM 523 C ALA C 18 -0.494 3.376 1.709 1.00 1.10 C ATOM 524 O ALA C 18 -0.006 3.257 2.836 1.00 1.16 O ATOM 525 CB ALA C 18 -1.821 5.398 0.894 1.00 1.49 C ATOM 0 H ALA C 18 -2.826 4.960 3.076 1.00 1.25 H new ATOM 0 HA ALA C 18 -2.358 3.289 0.769 1.00 1.14 H new ATOM 0 HB1 ALA C 18 -1.187 5.392 0.008 1.00 1.49 H new ATOM 0 HB2 ALA C 18 -2.821 5.737 0.622 1.00 1.49 H new ATOM 0 HB3 ALA C 18 -1.399 6.074 1.638 1.00 1.49 H new ATOM 531 N GLY C 19 0.184 3.021 0.610 1.00 1.05 N ATOM 532 CA GLY C 19 1.470 2.330 0.607 1.00 1.00 C ATOM 533 C GLY C 19 2.675 3.259 0.745 1.00 0.97 C ATOM 534 O GLY C 19 2.587 4.478 0.641 1.00 1.05 O ATOM 0 H GLY C 19 -0.163 3.215 -0.329 1.00 1.05 H new ATOM 0 HA2 GLY C 19 1.485 1.608 1.424 1.00 1.00 H new ATOM 0 HA3 GLY C 19 1.565 1.764 -0.320 1.00 1.00 H new ATOM 538 N GLN C 20 3.834 2.650 0.976 1.00 1.10 N ATOM 539 CA GLN C 20 5.065 3.315 1.410 1.00 1.08 C ATOM 540 C GLN C 20 6.074 3.430 0.245 1.00 1.04 C ATOM 541 O GLN C 20 5.799 2.963 -0.855 1.00 1.15 O ATOM 542 CB GLN C 20 5.652 2.519 2.603 1.00 1.33 C ATOM 543 CG GLN C 20 4.632 2.054 3.674 1.00 1.77 C ATOM 544 CD GLN C 20 3.724 0.892 3.231 1.00 2.66 C ATOM 545 OE1 GLN C 20 4.103 0.039 2.434 1.00 3.61 O ATOM 546 NE2 GLN C 20 2.476 0.874 3.653 1.00 2.79 N ATOM 0 H GLN C 20 3.949 1.643 0.863 1.00 1.10 H new ATOM 0 HA GLN C 20 4.847 4.334 1.730 1.00 1.08 H new ATOM 0 HB2 GLN C 20 6.164 1.640 2.211 1.00 1.33 H new ATOM 0 HB3 GLN C 20 6.406 3.137 3.091 1.00 1.33 H new ATOM 0 HG2 GLN C 20 5.176 1.752 4.569 1.00 1.77 H new ATOM 0 HG3 GLN C 20 4.006 2.901 3.953 1.00 1.77 H new ATOM 0 HE21 GLN C 20 2.151 1.579 4.315 1.00 2.79 H new ATOM 0 HE22 GLN C 20 1.834 0.156 3.317 1.00 2.79 H new ATOM 555 N ARG C 21 7.265 4.001 0.473 1.00 1.14 N ATOM 556 CA ARG C 21 8.443 3.822 -0.405 1.00 1.20 C ATOM 557 C ARG C 21 8.910 2.354 -0.344 1.00 1.05 C ATOM 558 O ARG C 21 8.753 1.685 0.683 1.00 1.11 O ATOM 559 CB ARG C 21 9.549 4.827 0.002 1.00 1.52 C ATOM 560 CG ARG C 21 10.764 4.979 -0.953 1.00 1.98 C ATOM 561 CD ARG C 21 11.926 5.792 -0.324 1.00 1.73 C ATOM 562 NE ARG C 21 13.031 6.094 -1.270 1.00 2.56 N ATOM 563 CZ ARG C 21 14.276 6.497 -0.973 1.00 3.17 C ATOM 564 NH1 ARG C 21 14.699 6.671 0.259 1.00 3.56 N ATOM 565 NH2 ARG C 21 15.170 6.725 -1.911 1.00 4.19 N ATOM 0 H ARG C 21 7.445 4.605 1.275 1.00 1.14 H new ATOM 0 HA ARG C 21 8.187 4.033 -1.443 1.00 1.20 H new ATOM 0 HB2 ARG C 21 9.087 5.807 0.118 1.00 1.52 H new ATOM 0 HB3 ARG C 21 9.926 4.534 0.982 1.00 1.52 H new ATOM 0 HG2 ARG C 21 11.128 3.990 -1.231 1.00 1.98 H new ATOM 0 HG3 ARG C 21 10.439 5.469 -1.871 1.00 1.98 H new ATOM 0 HD2 ARG C 21 11.530 6.729 0.068 1.00 1.73 H new ATOM 0 HD3 ARG C 21 12.328 5.237 0.523 1.00 1.73 H new ATOM 0 HE ARG C 21 12.818 5.982 -2.261 1.00 2.56 H new ATOM 0 HH11 ARG C 21 14.070 6.498 1.043 1.00 3.56 H new ATOM 0 HH12 ARG C 21 15.656 6.979 0.431 1.00 3.56 H new ATOM 0 HH21 ARG C 21 14.924 6.596 -2.892 1.00 4.19 H new ATOM 0 HH22 ARG C 21 16.109 7.031 -1.657 1.00 4.19 H new ATOM 579 N GLY C 22 9.471 1.824 -1.434 1.00 1.12 N ATOM 580 CA GLY C 22 10.162 0.523 -1.428 1.00 1.16 C ATOM 581 C GLY C 22 11.573 0.623 -0.837 1.00 1.23 C ATOM 582 O GLY C 22 11.968 1.668 -0.325 1.00 1.34 O ATOM 0 H GLY C 22 9.461 2.280 -2.346 1.00 1.12 H new ATOM 0 HA2 GLY C 22 9.578 -0.195 -0.852 1.00 1.16 H new ATOM 0 HA3 GLY C 22 10.222 0.140 -2.447 1.00 1.16 H new ATOM 586 N VAL C 23 12.331 -0.469 -0.906 1.00 1.30 N ATOM 587 CA VAL C 23 13.724 -0.521 -0.456 1.00 1.40 C ATOM 588 C VAL C 23 14.597 0.278 -1.431 1.00 1.24 C ATOM 589 O VAL C 23 14.386 0.236 -2.642 1.00 1.22 O ATOM 590 CB VAL C 23 14.242 -1.975 -0.314 1.00 1.64 C ATOM 591 CG1 VAL C 23 15.533 -2.005 0.511 1.00 1.94 C ATOM 592 CG2 VAL C 23 13.210 -2.889 0.375 1.00 1.76 C ATOM 0 H VAL C 23 11.993 -1.355 -1.281 1.00 1.30 H new ATOM 0 HA VAL C 23 13.779 -0.076 0.537 1.00 1.40 H new ATOM 0 HB VAL C 23 14.424 -2.343 -1.324 1.00 1.64 H new ATOM 0 HG11 VAL C 23 15.883 -3.033 0.601 1.00 1.94 H new ATOM 0 HG12 VAL C 23 16.295 -1.404 0.016 1.00 1.94 H new ATOM 0 HG13 VAL C 23 15.340 -1.599 1.504 1.00 1.94 H new ATOM 0 HG21 VAL C 23 13.614 -3.898 0.454 1.00 1.76 H new ATOM 0 HG22 VAL C 23 12.993 -2.506 1.372 1.00 1.76 H new ATOM 0 HG23 VAL C 23 12.293 -2.910 -0.213 1.00 1.76 H new ATOM 602 N VAL C 24 15.539 1.022 -0.865 1.00 1.27 N ATOM 603 CA VAL C 24 16.554 1.823 -1.549 1.00 1.27 C ATOM 604 C VAL C 24 17.630 0.963 -2.222 1.00 1.16 C ATOM 605 O VAL C 24 17.701 -0.252 -2.021 1.00 1.27 O ATOM 606 CB VAL C 24 17.225 2.789 -0.536 1.00 1.74 C ATOM 607 CG1 VAL C 24 16.215 3.864 -0.124 1.00 2.12 C ATOM 608 CG2 VAL C 24 17.718 2.090 0.747 1.00 2.82 C ATOM 0 H VAL C 24 15.622 1.088 0.149 1.00 1.27 H new ATOM 0 HA VAL C 24 16.047 2.383 -2.334 1.00 1.27 H new ATOM 0 HB VAL C 24 18.094 3.210 -1.041 1.00 1.74 H new ATOM 0 HG11 VAL C 24 16.680 4.546 0.588 1.00 2.12 H new ATOM 0 HG12 VAL C 24 15.896 4.421 -1.005 1.00 2.12 H new ATOM 0 HG13 VAL C 24 15.349 3.391 0.339 1.00 2.12 H new ATOM 0 HG21 VAL C 24 18.176 2.825 1.409 1.00 2.82 H new ATOM 0 HG22 VAL C 24 16.874 1.622 1.253 1.00 2.82 H new ATOM 0 HG23 VAL C 24 18.453 1.328 0.487 1.00 2.82 H new ATOM 618 N GLY C 25 18.500 1.642 -2.969 1.00 1.10 N ATOM 619 CA GLY C 25 19.843 1.179 -3.344 1.00 1.11 C ATOM 620 C GLY C 25 20.749 0.735 -2.183 1.00 1.40 C ATOM 621 O GLY C 25 20.384 0.831 -1.012 1.00 1.74 O ATOM 0 H GLY C 25 18.284 2.565 -3.346 1.00 1.10 H new ATOM 0 HA2 GLY C 25 19.738 0.344 -4.037 1.00 1.11 H new ATOM 0 HA3 GLY C 25 20.345 1.981 -3.885 1.00 1.11 H new ATOM 625 N LEU C 26 21.902 0.171 -2.559 1.00 1.47 N ATOM 626 CA LEU C 26 22.725 -0.739 -1.741 1.00 1.95 C ATOM 627 C LEU C 26 24.019 -0.112 -1.180 1.00 2.28 C ATOM 628 O LEU C 26 24.930 0.162 -1.994 1.00 2.55 O ATOM 629 CB LEU C 26 23.049 -1.971 -2.617 1.00 2.15 C ATOM 630 CG LEU C 26 21.937 -3.013 -2.794 1.00 2.57 C ATOM 631 CD1 LEU C 26 20.566 -2.509 -3.252 1.00 3.55 C ATOM 632 CD2 LEU C 26 22.421 -4.050 -3.807 1.00 3.98 C ATOM 0 H LEU C 26 22.308 0.341 -3.479 1.00 1.47 H new ATOM 0 HA LEU C 26 22.151 -1.004 -0.853 1.00 1.95 H new ATOM 0 HB2 LEU C 26 23.341 -1.616 -3.605 1.00 2.15 H new ATOM 0 HB3 LEU C 26 23.917 -2.472 -2.189 1.00 2.15 H new ATOM 0 HG LEU C 26 21.764 -3.404 -1.791 1.00 2.57 H new ATOM 0 HD11 LEU C 26 19.878 -3.350 -3.335 1.00 3.55 H new ATOM 0 HD12 LEU C 26 20.179 -1.795 -2.525 1.00 3.55 H new ATOM 0 HD13 LEU C 26 20.663 -2.022 -4.223 1.00 3.55 H new ATOM 0 HD21 LEU C 26 21.648 -4.805 -3.952 1.00 3.98 H new ATOM 0 HD22 LEU C 26 22.632 -3.559 -4.757 1.00 3.98 H new ATOM 0 HD23 LEU C 26 23.328 -4.526 -3.435 1.00 3.98 H new TER 644 LEU C 26