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 Single : A 15 GLN : amide:sc= -1.34 K(o=-1.3,f=-0.46) USER MOD Single : A 20 GLN : amide:sc= 0.307 K(o=0.31,f=-6.8!) USER MOD Single : B 15 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : B 20 GLN : amide:sc= 0.323 X(o=0.32,f=-0.085) USER MOD Single : C 15 GLN : amide:sc= -2.2! K(o=-2.2!,f=-0.11) USER MOD Single : C 20 GLN : amide:sc= -0.419 X(o=-0.42,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -18.105 -8.286 3.875 1.00 2.10 N ATOM 9 CA PRO A 14 -16.712 -8.147 3.471 1.00 1.98 C ATOM 10 C PRO A 14 -16.127 -6.810 3.944 1.00 1.50 C ATOM 11 O PRO A 14 -16.847 -5.932 4.413 1.00 1.35 O ATOM 12 CB PRO A 14 -16.709 -8.295 1.946 1.00 2.30 C ATOM 13 CG PRO A 14 -18.087 -7.783 1.534 1.00 2.37 C ATOM 14 CD PRO A 14 -18.986 -8.132 2.723 1.00 2.32 C ATOM 0 HA PRO A 14 -16.074 -8.904 3.927 1.00 1.98 H new ATOM 0 HB2 PRO A 14 -15.911 -7.711 1.488 1.00 2.30 H new ATOM 0 HB3 PRO A 14 -16.559 -9.332 1.644 1.00 2.30 H new ATOM 0 HG2 PRO A 14 -18.074 -6.709 1.346 1.00 2.37 H new ATOM 0 HG3 PRO A 14 -18.433 -8.263 0.618 1.00 2.37 H new ATOM 0 HD2 PRO A 14 -19.720 -7.346 2.898 1.00 2.32 H new ATOM 0 HD3 PRO A 14 -19.541 -9.051 2.533 1.00 2.32 H new ATOM 22 N GLN A 15 -14.807 -6.697 3.835 1.00 1.45 N ATOM 23 CA GLN A 15 -13.965 -5.575 4.246 1.00 1.28 C ATOM 24 C GLN A 15 -13.722 -4.552 3.112 1.00 1.15 C ATOM 25 O GLN A 15 -14.203 -4.735 1.997 1.00 1.52 O ATOM 26 CB GLN A 15 -12.699 -6.180 4.894 1.00 2.03 C ATOM 27 CG GLN A 15 -11.796 -7.107 4.052 1.00 1.82 C ATOM 28 CD GLN A 15 -11.096 -6.421 2.888 1.00 2.06 C ATOM 29 OE1 GLN A 15 -11.051 -6.915 1.778 1.00 2.65 O ATOM 30 NE2 GLN A 15 -10.535 -5.255 3.093 1.00 2.81 N ATOM 0 H GLN A 15 -14.252 -7.448 3.424 1.00 1.45 H new ATOM 0 HA GLN A 15 -14.465 -4.954 4.989 1.00 1.28 H new ATOM 0 HB2 GLN A 15 -12.083 -5.353 5.247 1.00 2.03 H new ATOM 0 HB3 GLN A 15 -13.016 -6.740 5.774 1.00 2.03 H new ATOM 0 HG2 GLN A 15 -11.042 -7.548 4.704 1.00 1.82 H new ATOM 0 HG3 GLN A 15 -12.400 -7.927 3.664 1.00 1.82 H new ATOM 0 HE21 GLN A 15 -10.566 -4.830 4.020 1.00 2.81 H new ATOM 0 HE22 GLN A 15 -10.067 -4.772 2.326 1.00 2.81 H new ATOM 39 N GLY A 16 -13.043 -3.432 3.403 1.00 0.92 N ATOM 40 CA GLY A 16 -12.943 -2.271 2.492 1.00 0.92 C ATOM 41 C GLY A 16 -12.006 -2.423 1.285 1.00 1.09 C ATOM 42 O GLY A 16 -11.256 -3.390 1.163 1.00 1.66 O ATOM 0 H GLY A 16 -12.543 -3.301 4.282 1.00 0.92 H new ATOM 0 HA2 GLY A 16 -13.942 -2.042 2.121 1.00 0.92 H new ATOM 0 HA3 GLY A 16 -12.613 -1.410 3.073 1.00 0.92 H new ATOM 46 N ILE A 17 -12.007 -1.436 0.382 1.00 1.13 N ATOM 47 CA ILE A 17 -11.191 -1.517 -0.843 1.00 1.41 C ATOM 48 C ILE A 17 -9.708 -1.358 -0.503 1.00 1.15 C ATOM 49 O ILE A 17 -9.371 -0.618 0.415 1.00 1.14 O ATOM 50 CB ILE A 17 -11.666 -0.530 -1.936 1.00 2.04 C ATOM 51 CG1 ILE A 17 -11.463 0.950 -1.556 1.00 1.87 C ATOM 52 CG2 ILE A 17 -13.141 -0.817 -2.252 1.00 3.03 C ATOM 53 CD1 ILE A 17 -11.786 1.947 -2.672 1.00 2.57 C ATOM 0 H ILE A 17 -12.555 -0.580 0.470 1.00 1.13 H new ATOM 0 HA ILE A 17 -11.327 -2.509 -1.275 1.00 1.41 H new ATOM 0 HB ILE A 17 -11.049 -0.690 -2.820 1.00 2.04 H new ATOM 0 HG12 ILE A 17 -12.087 1.178 -0.692 1.00 1.87 H new ATOM 0 HG13 ILE A 17 -10.427 1.093 -1.248 1.00 1.87 H new ATOM 0 HG21 ILE A 17 -13.489 -0.128 -3.022 1.00 3.03 H new ATOM 0 HG22 ILE A 17 -13.244 -1.842 -2.609 1.00 3.03 H new ATOM 0 HG23 ILE A 17 -13.739 -0.685 -1.350 1.00 3.03 H new ATOM 0 HD11 ILE A 17 -11.614 2.962 -2.314 1.00 2.57 H new ATOM 0 HD12 ILE A 17 -11.144 1.752 -3.531 1.00 2.57 H new ATOM 0 HD13 ILE A 17 -12.830 1.838 -2.966 1.00 2.57 H new ATOM 65 N ALA A 18 -8.818 -2.050 -1.214 1.00 1.19 N ATOM 66 CA ALA A 18 -7.391 -2.031 -0.922 1.00 1.18 C ATOM 67 C ALA A 18 -6.787 -0.625 -1.067 1.00 1.24 C ATOM 68 O ALA A 18 -7.109 0.121 -1.995 1.00 1.78 O ATOM 69 CB ALA A 18 -6.683 -3.055 -1.815 1.00 1.45 C ATOM 0 H ALA A 18 -9.069 -2.639 -2.008 1.00 1.19 H new ATOM 0 HA ALA A 18 -7.243 -2.308 0.122 1.00 1.18 H new ATOM 0 HB1 ALA A 18 -5.614 -3.046 -1.602 1.00 1.45 H new ATOM 0 HB2 ALA A 18 -7.084 -4.049 -1.618 1.00 1.45 H new ATOM 0 HB3 ALA A 18 -6.846 -2.799 -2.862 1.00 1.45 H new ATOM 75 N GLY A 19 -5.893 -0.304 -0.134 1.00 0.91 N ATOM 76 CA GLY A 19 -5.138 0.941 -0.026 1.00 0.93 C ATOM 77 C GLY A 19 -4.379 1.365 -1.280 1.00 0.98 C ATOM 78 O GLY A 19 -4.097 0.585 -2.203 1.00 1.31 O ATOM 0 H GLY A 19 -5.662 -0.953 0.618 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -5.827 1.740 0.247 1.00 0.93 H new ATOM 0 HA3 GLY A 19 -4.425 0.842 0.792 1.00 0.93 H new ATOM 82 N GLN A 20 -4.043 2.650 -1.292 1.00 0.96 N ATOM 83 CA GLN A 20 -3.413 3.328 -2.420 1.00 1.00 C ATOM 84 C GLN A 20 -1.984 2.803 -2.618 1.00 0.96 C ATOM 85 O GLN A 20 -1.334 2.388 -1.657 1.00 0.99 O ATOM 86 CB GLN A 20 -3.446 4.856 -2.218 1.00 1.05 C ATOM 87 CG GLN A 20 -4.864 5.434 -1.997 1.00 1.05 C ATOM 88 CD GLN A 20 -5.410 5.276 -0.573 1.00 2.63 C ATOM 89 OE1 GLN A 20 -4.755 4.785 0.330 1.00 4.11 O ATOM 90 NE2 GLN A 20 -6.627 5.684 -0.308 1.00 3.31 N ATOM 0 H GLN A 20 -4.206 3.266 -0.496 1.00 0.96 H new ATOM 0 HA GLN A 20 -3.973 3.112 -3.329 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -2.823 5.112 -1.361 1.00 1.05 H new ATOM 0 HB3 GLN A 20 -3.001 5.337 -3.089 1.00 1.05 H new ATOM 0 HG2 GLN A 20 -4.852 6.494 -2.251 1.00 1.05 H new ATOM 0 HG3 GLN A 20 -5.551 4.948 -2.690 1.00 1.05 H new ATOM 0 HE21 GLN A 20 -7.198 6.099 -1.045 1.00 3.31 H new ATOM 0 HE22 GLN A 20 -7.004 5.587 0.635 1.00 3.31 H new ATOM 99 N ARG A 21 -1.491 2.785 -3.864 1.00 1.20 N ATOM 100 CA ARG A 21 -0.144 2.290 -4.144 1.00 1.29 C ATOM 101 C ARG A 21 0.898 3.148 -3.420 1.00 0.99 C ATOM 102 O ARG A 21 0.875 4.374 -3.528 1.00 1.11 O ATOM 103 CB ARG A 21 0.137 2.243 -5.661 1.00 1.83 C ATOM 104 CG ARG A 21 0.752 0.895 -6.076 1.00 1.73 C ATOM 105 CD ARG A 21 -0.282 -0.157 -6.513 1.00 1.96 C ATOM 106 NE ARG A 21 -1.419 -0.275 -5.577 1.00 3.48 N ATOM 107 CZ ARG A 21 -2.598 -0.840 -5.824 1.00 4.83 C ATOM 108 NH1 ARG A 21 -2.826 -1.493 -6.947 1.00 4.62 N ATOM 109 NH2 ARG A 21 -3.575 -0.750 -4.942 1.00 6.82 N ATOM 0 H ARG A 21 -2.003 3.106 -4.686 1.00 1.20 H new ATOM 0 HA ARG A 21 -0.075 1.269 -3.769 1.00 1.29 H new ATOM 0 HB2 ARG A 21 -0.791 2.406 -6.210 1.00 1.83 H new ATOM 0 HB3 ARG A 21 0.814 3.053 -5.932 1.00 1.83 H new ATOM 0 HG2 ARG A 21 1.452 1.063 -6.895 1.00 1.73 H new ATOM 0 HG3 ARG A 21 1.328 0.498 -5.240 1.00 1.73 H new ATOM 0 HD2 ARG A 21 -0.659 0.102 -7.502 1.00 1.96 H new ATOM 0 HD3 ARG A 21 0.210 -1.126 -6.602 1.00 1.96 H new ATOM 0 HE ARG A 21 -1.286 0.117 -4.645 1.00 3.48 H new ATOM 0 HH11 ARG A 21 -2.090 -1.573 -7.649 1.00 4.62 H new ATOM 0 HH12 ARG A 21 -3.738 -1.918 -7.114 1.00 4.62 H new ATOM 0 HH21 ARG A 21 -3.428 -0.246 -4.067 1.00 6.82 H new ATOM 0 HH22 ARG A 21 -4.478 -1.184 -5.135 1.00 6.82 H new ATOM 123 N GLY A 22 1.811 2.488 -2.713 1.00 0.91 N ATOM 124 CA GLY A 22 2.941 3.122 -2.043 1.00 0.95 C ATOM 125 C GLY A 22 3.959 3.667 -3.040 1.00 1.10 C ATOM 126 O GLY A 22 4.119 3.139 -4.140 1.00 1.47 O ATOM 0 H GLY A 22 1.785 1.476 -2.588 1.00 0.91 H new ATOM 0 HA2 GLY A 22 2.580 3.934 -1.412 1.00 0.95 H new ATOM 0 HA3 GLY A 22 3.426 2.400 -1.387 1.00 0.95 H new ATOM 130 N VAL A 23 4.646 4.729 -2.634 1.00 1.07 N ATOM 131 CA VAL A 23 5.670 5.410 -3.450 1.00 1.29 C ATOM 132 C VAL A 23 6.865 4.491 -3.735 1.00 1.21 C ATOM 133 O VAL A 23 7.234 3.665 -2.900 1.00 1.11 O ATOM 134 CB VAL A 23 6.137 6.750 -2.835 1.00 1.53 C ATOM 135 CG1 VAL A 23 4.952 7.719 -2.689 1.00 2.22 C ATOM 136 CG2 VAL A 23 6.820 6.582 -1.467 1.00 2.24 C ATOM 0 H VAL A 23 4.512 5.155 -1.717 1.00 1.07 H new ATOM 0 HA VAL A 23 5.190 5.651 -4.399 1.00 1.29 H new ATOM 0 HB VAL A 23 6.876 7.156 -3.525 1.00 1.53 H new ATOM 0 HG11 VAL A 23 5.300 8.656 -2.255 1.00 2.22 H new ATOM 0 HG12 VAL A 23 4.517 7.913 -3.670 1.00 2.22 H new ATOM 0 HG13 VAL A 23 4.198 7.276 -2.039 1.00 2.22 H new ATOM 0 HG21 VAL A 23 7.124 7.558 -1.090 1.00 2.24 H new ATOM 0 HG22 VAL A 23 6.123 6.123 -0.766 1.00 2.24 H new ATOM 0 HG23 VAL A 23 7.698 5.945 -1.574 1.00 2.24 H new ATOM 146 N VAL A 24 7.460 4.622 -4.923 1.00 1.36 N ATOM 147 CA VAL A 24 8.591 3.791 -5.380 1.00 1.34 C ATOM 148 C VAL A 24 9.763 3.760 -4.389 1.00 1.18 C ATOM 149 O VAL A 24 10.008 4.719 -3.653 1.00 1.28 O ATOM 150 CB VAL A 24 9.104 4.196 -6.781 1.00 1.66 C ATOM 151 CG1 VAL A 24 8.038 3.866 -7.840 1.00 2.02 C ATOM 152 CG2 VAL A 24 9.494 5.682 -6.875 1.00 2.16 C ATOM 0 H VAL A 24 7.169 5.318 -5.610 1.00 1.36 H new ATOM 0 HA VAL A 24 8.179 2.784 -5.441 1.00 1.34 H new ATOM 0 HB VAL A 24 10.011 3.621 -6.965 1.00 1.66 H new ATOM 0 HG11 VAL A 24 8.404 4.153 -8.826 1.00 2.02 H new ATOM 0 HG12 VAL A 24 7.831 2.796 -7.827 1.00 2.02 H new ATOM 0 HG13 VAL A 24 7.123 4.415 -7.618 1.00 2.02 H new ATOM 0 HG21 VAL A 24 9.846 5.903 -7.883 1.00 2.16 H new ATOM 0 HG22 VAL A 24 8.625 6.301 -6.650 1.00 2.16 H new ATOM 0 HG23 VAL A 24 10.287 5.896 -6.159 1.00 2.16 H new ATOM 162 N GLY A 25 10.490 2.639 -4.377 1.00 1.06 N ATOM 163 CA GLY A 25 11.769 2.536 -3.679 1.00 1.06 C ATOM 164 C GLY A 25 12.882 3.292 -4.404 1.00 1.27 C ATOM 165 O GLY A 25 12.778 3.609 -5.588 1.00 1.56 O ATOM 0 H GLY A 25 10.207 1.781 -4.850 1.00 1.06 H new ATOM 0 HA2 GLY A 25 11.663 2.930 -2.668 1.00 1.06 H new ATOM 0 HA3 GLY A 25 12.046 1.486 -3.584 1.00 1.06 H new ATOM 169 N LEU A 26 13.936 3.632 -3.665 1.00 1.46 N ATOM 170 CA LEU A 26 15.052 4.431 -4.178 1.00 1.80 C ATOM 171 C LEU A 26 16.137 3.524 -4.797 1.00 1.31 C ATOM 172 O LEU A 26 16.203 2.344 -4.444 1.00 0.88 O ATOM 173 CB LEU A 26 15.633 5.310 -3.049 1.00 2.40 C ATOM 174 CG LEU A 26 14.804 6.551 -2.657 1.00 3.04 C ATOM 175 CD1 LEU A 26 13.399 6.241 -2.109 1.00 3.48 C ATOM 176 CD2 LEU A 26 15.578 7.343 -1.593 1.00 4.90 C ATOM 0 H LEU A 26 14.042 3.360 -2.688 1.00 1.46 H new ATOM 0 HA LEU A 26 14.683 5.085 -4.968 1.00 1.80 H new ATOM 0 HB2 LEU A 26 15.760 4.689 -2.162 1.00 2.40 H new ATOM 0 HB3 LEU A 26 16.626 5.643 -3.350 1.00 2.40 H new ATOM 0 HG LEU A 26 14.655 7.118 -3.576 1.00 3.04 H new ATOM 0 HD11 LEU A 26 12.891 7.173 -1.861 1.00 3.48 H new ATOM 0 HD12 LEU A 26 12.824 5.705 -2.864 1.00 3.48 H new ATOM 0 HD13 LEU A 26 13.485 5.625 -1.214 1.00 3.48 H new ATOM 0 HD21 LEU A 26 15.004 8.224 -1.306 1.00 4.90 H new ATOM 0 HD22 LEU A 26 15.740 6.714 -0.718 1.00 4.90 H new ATOM 0 HD23 LEU A 26 16.540 7.654 -1.999 1.00 4.90 H new ATOM 188 N PRO A 27 16.989 4.057 -5.691 1.00 1.58 N ATOM 189 CA PRO A 27 18.277 3.464 -6.031 1.00 1.39 C ATOM 190 C PRO A 27 19.295 3.783 -4.925 1.00 1.63 C ATOM 191 O PRO A 27 18.916 4.254 -3.847 1.00 2.01 O ATOM 192 CB PRO A 27 18.628 4.117 -7.374 1.00 1.92 C ATOM 193 CG PRO A 27 18.122 5.546 -7.183 1.00 2.52 C ATOM 194 CD PRO A 27 16.845 5.344 -6.367 1.00 2.29 C ATOM 0 HA PRO A 27 18.269 2.377 -6.112 1.00 1.39 H new ATOM 0 HB2 PRO A 27 19.699 4.088 -7.573 1.00 1.92 H new ATOM 0 HB3 PRO A 27 18.135 3.619 -8.209 1.00 1.92 H new ATOM 0 HG2 PRO A 27 18.847 6.165 -6.654 1.00 2.52 H new ATOM 0 HG3 PRO A 27 17.920 6.035 -8.136 1.00 2.52 H new ATOM 0 HD2 PRO A 27 16.714 6.150 -5.645 1.00 2.29 H new ATOM 0 HD3 PRO A 27 15.967 5.348 -7.012 1.00 2.29 H new ATOM 202 N GLY A 28 20.582 3.564 -5.213 1.00 1.75 N ATOM 203 CA GLY A 28 21.645 4.370 -4.590 1.00 2.36 C ATOM 204 C GLY A 28 21.572 5.837 -5.013 1.00 3.02 C ATOM 205 O GLY A 28 21.473 6.078 -6.236 1.00 3.23 O ATOM 206 OXT GLY A 28 21.615 6.703 -4.112 1.00 3.58 O ATOM 0 H GLY A 28 20.913 2.849 -5.861 1.00 1.75 H new ATOM 0 HA2 GLY A 28 21.564 4.301 -3.505 1.00 2.36 H new ATOM 0 HA3 GLY A 28 22.618 3.961 -4.864 1.00 2.36 H new ATOM 211 N PRO B 12 -20.726 -2.528 9.658 1.00 2.01 N ATOM 212 CA PRO B 12 -20.369 -2.554 8.221 1.00 1.52 C ATOM 213 C PRO B 12 -19.368 -3.678 7.910 1.00 1.31 C ATOM 214 O PRO B 12 -19.307 -4.637 8.676 1.00 1.55 O ATOM 215 CB PRO B 12 -19.870 -1.131 7.903 1.00 1.55 C ATOM 216 CG PRO B 12 -20.556 -0.235 8.948 1.00 1.90 C ATOM 217 CD PRO B 12 -21.353 -1.203 9.821 1.00 2.20 C ATOM 0 HA PRO B 12 -21.213 -2.795 7.575 1.00 1.52 H new ATOM 0 HB2 PRO B 12 -18.784 -1.066 7.977 1.00 1.55 H new ATOM 0 HB3 PRO B 12 -20.139 -0.834 6.889 1.00 1.55 H new ATOM 0 HG2 PRO B 12 -19.825 0.319 9.536 1.00 1.90 H new ATOM 0 HG3 PRO B 12 -21.207 0.500 8.474 1.00 1.90 H new ATOM 0 HD2 PRO B 12 -21.333 -0.890 10.865 1.00 2.20 H new ATOM 0 HD3 PRO B 12 -22.399 -1.229 9.516 1.00 2.20 H new ATOM 225 N GLY B 13 -18.566 -3.555 6.848 1.00 1.09 N ATOM 226 CA GLY B 13 -17.231 -4.169 6.823 1.00 1.00 C ATOM 227 C GLY B 13 -16.292 -3.482 7.831 1.00 1.08 C ATOM 228 O GLY B 13 -16.550 -2.334 8.203 1.00 1.29 O ATOM 0 H GLY B 13 -18.812 -3.042 6.002 1.00 1.09 H new ATOM 0 HA2 GLY B 13 -17.310 -5.230 7.058 1.00 1.00 H new ATOM 0 HA3 GLY B 13 -16.811 -4.095 5.820 1.00 1.00 H new ATOM 232 N PRO B 14 -15.199 -4.142 8.247 1.00 1.22 N ATOM 233 CA PRO B 14 -14.017 -3.475 8.780 1.00 1.44 C ATOM 234 C PRO B 14 -13.279 -2.773 7.626 1.00 1.25 C ATOM 235 O PRO B 14 -13.697 -2.875 6.473 1.00 2.18 O ATOM 236 CB PRO B 14 -13.197 -4.602 9.412 1.00 1.83 C ATOM 237 CG PRO B 14 -13.470 -5.764 8.460 1.00 1.70 C ATOM 238 CD PRO B 14 -14.930 -5.554 8.042 1.00 1.46 C ATOM 0 HA PRO B 14 -14.232 -2.701 9.517 1.00 1.44 H new ATOM 0 HB2 PRO B 14 -12.136 -4.356 9.462 1.00 1.83 H new ATOM 0 HB3 PRO B 14 -13.522 -4.822 10.429 1.00 1.83 H new ATOM 0 HG2 PRO B 14 -12.800 -5.744 7.600 1.00 1.70 H new ATOM 0 HG3 PRO B 14 -13.328 -6.727 8.952 1.00 1.70 H new ATOM 0 HD2 PRO B 14 -15.083 -5.834 7.000 1.00 1.46 H new ATOM 0 HD3 PRO B 14 -15.601 -6.171 8.640 1.00 1.46 H new ATOM 246 N GLN B 15 -12.189 -2.057 7.923 1.00 1.24 N ATOM 247 CA GLN B 15 -11.437 -1.266 6.946 1.00 1.08 C ATOM 248 C GLN B 15 -10.847 -2.074 5.770 1.00 0.89 C ATOM 249 O GLN B 15 -10.900 -3.302 5.722 1.00 1.16 O ATOM 250 CB GLN B 15 -10.375 -0.462 7.718 1.00 1.66 C ATOM 251 CG GLN B 15 -9.839 0.749 6.941 1.00 2.35 C ATOM 252 CD GLN B 15 -9.161 1.754 7.856 1.00 3.42 C ATOM 253 OE1 GLN B 15 -7.955 1.892 7.893 1.00 3.99 O ATOM 254 NE2 GLN B 15 -9.908 2.459 8.672 1.00 4.66 N ATOM 0 H GLN B 15 -11.799 -2.011 8.864 1.00 1.24 H new ATOM 0 HA GLN B 15 -12.131 -0.594 6.441 1.00 1.08 H new ATOM 0 HB2 GLN B 15 -10.804 -0.119 8.659 1.00 1.66 H new ATOM 0 HB3 GLN B 15 -9.543 -1.120 7.968 1.00 1.66 H new ATOM 0 HG2 GLN B 15 -9.130 0.411 6.185 1.00 2.35 H new ATOM 0 HG3 GLN B 15 -10.660 1.234 6.414 1.00 2.35 H new ATOM 0 HE21 GLN B 15 -10.922 2.355 8.653 1.00 4.66 H new ATOM 0 HE22 GLN B 15 -9.474 3.112 9.325 1.00 4.66 H new ATOM 263 N GLY B 16 -10.287 -1.371 4.783 1.00 0.79 N ATOM 264 CA GLY B 16 -9.629 -2.020 3.649 1.00 0.74 C ATOM 265 C GLY B 16 -8.258 -2.600 3.989 1.00 0.86 C ATOM 266 O GLY B 16 -7.606 -2.182 4.945 1.00 1.00 O ATOM 0 H GLY B 16 -10.277 -0.352 4.747 1.00 0.79 H new ATOM 0 HA2 GLY B 16 -10.270 -2.819 3.276 1.00 0.74 H new ATOM 0 HA3 GLY B 16 -9.518 -1.297 2.841 1.00 0.74 H new ATOM 270 N ILE B 17 -7.798 -3.547 3.165 1.00 0.96 N ATOM 271 CA ILE B 17 -6.412 -4.052 3.192 1.00 1.15 C ATOM 272 C ILE B 17 -5.437 -2.896 2.915 1.00 1.13 C ATOM 273 O ILE B 17 -5.724 -2.040 2.081 1.00 1.10 O ATOM 274 CB ILE B 17 -6.213 -5.197 2.164 1.00 1.36 C ATOM 275 CG1 ILE B 17 -7.276 -6.318 2.250 1.00 1.81 C ATOM 276 CG2 ILE B 17 -4.805 -5.811 2.287 1.00 2.02 C ATOM 277 CD1 ILE B 17 -7.456 -6.955 3.636 1.00 3.24 C ATOM 0 H ILE B 17 -8.378 -3.991 2.453 1.00 0.96 H new ATOM 0 HA ILE B 17 -6.209 -4.461 4.182 1.00 1.15 H new ATOM 0 HB ILE B 17 -6.333 -4.726 1.188 1.00 1.36 H new ATOM 0 HG12 ILE B 17 -8.235 -5.911 1.930 1.00 1.81 H new ATOM 0 HG13 ILE B 17 -7.010 -7.102 1.541 1.00 1.81 H new ATOM 0 HG21 ILE B 17 -4.692 -6.611 1.555 1.00 2.02 H new ATOM 0 HG22 ILE B 17 -4.055 -5.042 2.102 1.00 2.02 H new ATOM 0 HG23 ILE B 17 -4.671 -6.215 3.290 1.00 2.02 H new ATOM 0 HD11 ILE B 17 -8.223 -7.727 3.585 1.00 3.24 H new ATOM 0 HD12 ILE B 17 -6.514 -7.400 3.957 1.00 3.24 H new ATOM 0 HD13 ILE B 17 -7.758 -6.190 4.351 1.00 3.24 H new ATOM 289 N ALA B 18 -4.291 -2.865 3.598 1.00 1.21 N ATOM 290 CA ALA B 18 -3.282 -1.818 3.439 1.00 1.21 C ATOM 291 C ALA B 18 -2.691 -1.735 2.017 1.00 1.24 C ATOM 292 O ALA B 18 -2.583 -2.722 1.278 1.00 1.35 O ATOM 293 CB ALA B 18 -2.181 -2.021 4.488 1.00 1.30 C ATOM 0 H ALA B 18 -4.035 -3.575 4.285 1.00 1.21 H new ATOM 0 HA ALA B 18 -3.778 -0.860 3.595 1.00 1.21 H new ATOM 0 HB1 ALA B 18 -1.424 -1.244 4.376 1.00 1.30 H new ATOM 0 HB2 ALA B 18 -2.615 -1.964 5.486 1.00 1.30 H new ATOM 0 HB3 ALA B 18 -1.721 -2.999 4.348 1.00 1.30 H new ATOM 299 N GLY B 19 -2.266 -0.521 1.663 1.00 1.24 N ATOM 300 CA GLY B 19 -1.689 -0.177 0.374 1.00 1.37 C ATOM 301 C GLY B 19 -0.359 -0.876 0.128 1.00 1.33 C ATOM 302 O GLY B 19 0.504 -0.991 0.997 1.00 1.55 O ATOM 0 H GLY B 19 -2.319 0.277 2.296 1.00 1.24 H new ATOM 0 HA2 GLY B 19 -2.389 -0.445 -0.417 1.00 1.37 H new ATOM 0 HA3 GLY B 19 -1.545 0.902 0.320 1.00 1.37 H new ATOM 306 N GLN B 20 -0.207 -1.356 -1.098 1.00 1.48 N ATOM 307 CA GLN B 20 0.941 -2.147 -1.510 1.00 1.74 C ATOM 308 C GLN B 20 2.101 -1.210 -1.848 1.00 1.41 C ATOM 309 O GLN B 20 1.943 -0.312 -2.673 1.00 1.39 O ATOM 310 CB GLN B 20 0.548 -3.037 -2.699 1.00 2.56 C ATOM 311 CG GLN B 20 -0.649 -3.953 -2.377 1.00 2.93 C ATOM 312 CD GLN B 20 -0.377 -4.872 -1.183 1.00 2.97 C ATOM 313 OE1 GLN B 20 0.546 -5.667 -1.203 1.00 3.96 O ATOM 314 NE2 GLN B 20 -1.099 -4.776 -0.083 1.00 3.50 N ATOM 0 H GLN B 20 -0.887 -1.204 -1.843 1.00 1.48 H new ATOM 0 HA GLN B 20 1.267 -2.803 -0.702 1.00 1.74 H new ATOM 0 HB2 GLN B 20 0.301 -2.408 -3.554 1.00 2.56 H new ATOM 0 HB3 GLN B 20 1.402 -3.649 -2.990 1.00 2.56 H new ATOM 0 HG2 GLN B 20 -1.526 -3.340 -2.168 1.00 2.93 H new ATOM 0 HG3 GLN B 20 -0.885 -4.559 -3.252 1.00 2.93 H new ATOM 0 HE21 GLN B 20 -1.877 -4.118 -0.040 1.00 3.50 H new ATOM 0 HE22 GLN B 20 -0.879 -5.359 0.724 1.00 3.50 H new ATOM 323 N ARG B 21 3.249 -1.430 -1.197 1.00 1.35 N ATOM 324 CA ARG B 21 4.494 -0.657 -1.343 1.00 1.12 C ATOM 325 C ARG B 21 5.009 -0.565 -2.789 1.00 1.11 C ATOM 326 O ARG B 21 4.792 -1.463 -3.605 1.00 1.36 O ATOM 327 CB ARG B 21 5.574 -1.247 -0.415 1.00 1.35 C ATOM 328 CG ARG B 21 6.005 -2.659 -0.857 1.00 2.50 C ATOM 329 CD ARG B 21 6.375 -3.572 0.316 1.00 2.95 C ATOM 330 NE ARG B 21 6.420 -4.977 -0.130 1.00 4.41 N ATOM 331 CZ ARG B 21 6.471 -6.059 0.638 1.00 5.14 C ATOM 332 NH1 ARG B 21 6.607 -5.986 1.948 1.00 4.77 N ATOM 333 NH2 ARG B 21 6.382 -7.252 0.090 1.00 6.64 N ATOM 0 H ARG B 21 3.343 -2.188 -0.521 1.00 1.35 H new ATOM 0 HA ARG B 21 4.264 0.368 -1.054 1.00 1.12 H new ATOM 0 HB2 ARG B 21 6.443 -0.589 -0.405 1.00 1.35 H new ATOM 0 HB3 ARG B 21 5.193 -1.287 0.605 1.00 1.35 H new ATOM 0 HG2 ARG B 21 5.196 -3.118 -1.425 1.00 2.50 H new ATOM 0 HG3 ARG B 21 6.859 -2.577 -1.529 1.00 2.50 H new ATOM 0 HD2 ARG B 21 7.343 -3.280 0.723 1.00 2.95 H new ATOM 0 HD3 ARG B 21 5.646 -3.460 1.118 1.00 2.95 H new ATOM 0 HE ARG B 21 6.411 -5.135 -1.138 1.00 4.41 H new ATOM 0 HH11 ARG B 21 6.677 -5.076 2.404 1.00 4.77 H new ATOM 0 HH12 ARG B 21 6.642 -6.839 2.505 1.00 4.77 H new ATOM 0 HH21 ARG B 21 6.274 -7.342 -0.920 1.00 6.64 H new ATOM 0 HH22 ARG B 21 6.421 -8.086 0.675 1.00 6.64 H new ATOM 347 N GLY B 22 5.753 0.506 -3.067 1.00 1.12 N ATOM 348 CA GLY B 22 6.306 0.802 -4.392 1.00 1.45 C ATOM 349 C GLY B 22 7.587 0.027 -4.701 1.00 1.39 C ATOM 350 O GLY B 22 8.127 -0.684 -3.854 1.00 1.73 O ATOM 0 H GLY B 22 5.994 1.206 -2.365 1.00 1.12 H new ATOM 0 HA2 GLY B 22 5.558 0.570 -5.150 1.00 1.45 H new ATOM 0 HA3 GLY B 22 6.510 1.870 -4.462 1.00 1.45 H new ATOM 354 N VAL B 23 8.058 0.159 -5.941 1.00 1.48 N ATOM 355 CA VAL B 23 9.080 -0.715 -6.543 1.00 1.62 C ATOM 356 C VAL B 23 10.497 -0.168 -6.382 1.00 1.45 C ATOM 357 O VAL B 23 10.751 0.999 -6.652 1.00 1.78 O ATOM 358 CB VAL B 23 8.768 -1.013 -8.032 1.00 2.33 C ATOM 359 CG1 VAL B 23 9.801 -1.959 -8.670 1.00 2.98 C ATOM 360 CG2 VAL B 23 7.372 -1.652 -8.173 1.00 2.76 C ATOM 0 H VAL B 23 7.736 0.891 -6.574 1.00 1.48 H new ATOM 0 HA VAL B 23 9.039 -1.654 -5.991 1.00 1.62 H new ATOM 0 HB VAL B 23 8.806 -0.056 -8.552 1.00 2.33 H new ATOM 0 HG11 VAL B 23 9.537 -2.136 -9.713 1.00 2.98 H new ATOM 0 HG12 VAL B 23 10.791 -1.505 -8.618 1.00 2.98 H new ATOM 0 HG13 VAL B 23 9.808 -2.907 -8.132 1.00 2.98 H new ATOM 0 HG21 VAL B 23 7.169 -1.855 -9.225 1.00 2.76 H new ATOM 0 HG22 VAL B 23 7.341 -2.585 -7.611 1.00 2.76 H new ATOM 0 HG23 VAL B 23 6.618 -0.968 -7.783 1.00 2.76 H new ATOM 370 N VAL B 24 11.391 -1.050 -5.931 1.00 1.35 N ATOM 371 CA VAL B 24 12.794 -0.796 -5.551 1.00 1.33 C ATOM 372 C VAL B 24 13.670 -0.247 -6.687 1.00 1.46 C ATOM 373 O VAL B 24 13.352 -0.430 -7.862 1.00 1.68 O ATOM 374 CB VAL B 24 13.453 -2.072 -4.968 1.00 1.63 C ATOM 375 CG1 VAL B 24 12.625 -2.591 -3.778 1.00 2.18 C ATOM 376 CG2 VAL B 24 13.583 -3.215 -5.992 1.00 2.50 C ATOM 0 H VAL B 24 11.142 -2.032 -5.811 1.00 1.35 H new ATOM 0 HA VAL B 24 12.739 -0.016 -4.792 1.00 1.33 H new ATOM 0 HB VAL B 24 14.457 -1.779 -4.661 1.00 1.63 H new ATOM 0 HG11 VAL B 24 13.093 -3.488 -3.373 1.00 2.18 H new ATOM 0 HG12 VAL B 24 12.579 -1.824 -3.005 1.00 2.18 H new ATOM 0 HG13 VAL B 24 11.615 -2.829 -4.113 1.00 2.18 H new ATOM 0 HG21 VAL B 24 14.052 -4.077 -5.518 1.00 2.50 H new ATOM 0 HG22 VAL B 24 12.593 -3.494 -6.354 1.00 2.50 H new ATOM 0 HG23 VAL B 24 14.196 -2.884 -6.831 1.00 2.50 H new ATOM 386 N GLY B 25 14.797 0.380 -6.323 1.00 1.50 N ATOM 387 CA GLY B 25 15.868 0.752 -7.250 1.00 1.68 C ATOM 388 C GLY B 25 16.885 -0.374 -7.435 1.00 1.75 C ATOM 389 O GLY B 25 16.500 -1.526 -7.628 1.00 2.15 O ATOM 0 H GLY B 25 14.991 0.647 -5.358 1.00 1.50 H new ATOM 0 HA2 GLY B 25 15.436 1.012 -8.216 1.00 1.68 H new ATOM 0 HA3 GLY B 25 16.376 1.642 -6.878 1.00 1.68 H new ATOM 393 N LEU B 26 18.181 -0.044 -7.436 1.00 1.56 N ATOM 394 CA LEU B 26 19.256 -0.882 -7.973 1.00 1.86 C ATOM 395 C LEU B 26 20.647 -0.318 -7.614 1.00 1.70 C ATOM 396 O LEU B 26 20.735 0.875 -7.286 1.00 1.49 O ATOM 397 CB LEU B 26 19.089 -1.070 -9.507 1.00 2.37 C ATOM 398 CG LEU B 26 19.487 0.118 -10.417 1.00 2.53 C ATOM 399 CD1 LEU B 26 19.416 -0.332 -11.884 1.00 3.48 C ATOM 400 CD2 LEU B 26 18.588 1.349 -10.237 1.00 2.66 C ATOM 0 H LEU B 26 18.519 0.838 -7.052 1.00 1.56 H new ATOM 0 HA LEU B 26 19.184 -1.864 -7.507 1.00 1.86 H new ATOM 0 HB2 LEU B 26 19.679 -1.936 -9.807 1.00 2.37 H new ATOM 0 HB3 LEU B 26 18.045 -1.311 -9.705 1.00 2.37 H new ATOM 0 HG LEU B 26 20.498 0.411 -10.133 1.00 2.53 H new ATOM 0 HD11 LEU B 26 19.695 0.498 -12.533 1.00 3.48 H new ATOM 0 HD12 LEU B 26 20.103 -1.163 -12.043 1.00 3.48 H new ATOM 0 HD13 LEU B 26 18.400 -0.650 -12.118 1.00 3.48 H new ATOM 0 HD21 LEU B 26 18.922 2.144 -10.904 1.00 2.66 H new ATOM 0 HD22 LEU B 26 17.558 1.085 -10.475 1.00 2.66 H new ATOM 0 HD23 LEU B 26 18.645 1.694 -9.204 1.00 2.66 H new ATOM 412 N PRO B 27 21.699 -1.161 -7.687 1.00 2.03 N ATOM 413 CA PRO B 27 23.097 -0.739 -7.767 1.00 2.11 C ATOM 414 C PRO B 27 23.545 -0.465 -9.226 1.00 2.47 C ATOM 415 O PRO B 27 22.830 -0.898 -10.164 1.00 2.74 O ATOM 416 CB PRO B 27 23.869 -1.924 -7.185 1.00 2.46 C ATOM 417 CG PRO B 27 23.096 -3.107 -7.765 1.00 2.84 C ATOM 418 CD PRO B 27 21.646 -2.619 -7.750 1.00 2.52 C ATOM 0 HA PRO B 27 23.268 0.196 -7.234 1.00 2.11 H new ATOM 0 HB2 PRO B 27 24.914 -1.925 -7.496 1.00 2.46 H new ATOM 0 HB3 PRO B 27 23.860 -1.923 -6.095 1.00 2.46 H new ATOM 0 HG2 PRO B 27 23.429 -3.349 -8.774 1.00 2.84 H new ATOM 0 HG3 PRO B 27 23.224 -4.006 -7.162 1.00 2.84 H new ATOM 0 HD2 PRO B 27 21.116 -2.950 -8.643 1.00 2.52 H new ATOM 0 HD3 PRO B 27 21.109 -3.025 -6.893 1.00 2.52 H new ATOM 427 N PRO C 11 -22.423 -0.417 3.381 1.00 1.94 N ATOM 428 CA PRO C 11 -21.095 -0.603 2.740 1.00 1.82 C ATOM 429 C PRO C 11 -20.279 -1.700 3.453 1.00 1.49 C ATOM 430 O PRO C 11 -20.611 -2.049 4.596 1.00 1.34 O ATOM 431 CB PRO C 11 -20.367 0.754 2.790 1.00 1.96 C ATOM 432 CG PRO C 11 -21.039 1.478 3.956 1.00 2.03 C ATOM 433 CD PRO C 11 -22.479 1.000 3.802 1.00 2.20 C ATOM 0 HA PRO C 11 -21.216 -0.931 1.708 1.00 1.82 H new ATOM 0 HB2 PRO C 11 -19.297 0.629 2.958 1.00 1.96 H new ATOM 0 HB3 PRO C 11 -20.481 1.305 1.856 1.00 1.96 H new ATOM 0 HG2 PRO C 11 -20.611 1.196 4.918 1.00 2.03 H new ATOM 0 HG3 PRO C 11 -20.953 2.561 3.874 1.00 2.03 H new ATOM 0 HD2 PRO C 11 -23.021 1.102 4.742 1.00 2.20 H new ATOM 0 HD3 PRO C 11 -23.008 1.601 3.062 1.00 2.20 H new ATOM 443 N PRO C 12 -19.215 -2.212 2.809 1.00 1.55 N ATOM 444 CA PRO C 12 -18.165 -2.962 3.478 1.00 1.45 C ATOM 445 C PRO C 12 -17.316 -1.962 4.290 1.00 1.13 C ATOM 446 O PRO C 12 -17.885 -1.159 5.032 1.00 1.21 O ATOM 447 CB PRO C 12 -17.456 -3.689 2.335 1.00 1.96 C ATOM 448 CG PRO C 12 -17.539 -2.715 1.166 1.00 2.01 C ATOM 449 CD PRO C 12 -18.879 -2.014 1.400 1.00 1.90 C ATOM 0 HA PRO C 12 -18.479 -3.704 4.212 1.00 1.45 H new ATOM 0 HB2 PRO C 12 -16.421 -3.919 2.590 1.00 1.96 H new ATOM 0 HB3 PRO C 12 -17.944 -4.635 2.101 1.00 1.96 H new ATOM 0 HG2 PRO C 12 -16.708 -2.009 1.168 1.00 2.01 H new ATOM 0 HG3 PRO C 12 -17.516 -3.232 0.207 1.00 2.01 H new ATOM 0 HD2 PRO C 12 -18.807 -0.952 1.165 1.00 1.90 H new ATOM 0 HD3 PRO C 12 -19.652 -2.432 0.755 1.00 1.90 H new ATOM 457 N GLY C 13 -15.986 -1.978 4.169 1.00 0.90 N ATOM 458 CA GLY C 13 -15.143 -0.870 4.629 1.00 0.89 C ATOM 459 C GLY C 13 -15.084 0.261 3.591 1.00 1.12 C ATOM 460 O GLY C 13 -15.508 0.060 2.452 1.00 1.35 O ATOM 0 H GLY C 13 -15.467 -2.751 3.754 1.00 0.90 H new ATOM 0 HA2 GLY C 13 -15.532 -0.482 5.570 1.00 0.89 H new ATOM 0 HA3 GLY C 13 -14.136 -1.236 4.828 1.00 0.89 H new ATOM 464 N PRO C 14 -14.554 1.442 3.957 1.00 1.48 N ATOM 465 CA PRO C 14 -14.455 2.575 3.044 1.00 2.04 C ATOM 466 C PRO C 14 -13.333 2.396 2.012 1.00 2.33 C ATOM 467 O PRO C 14 -13.547 2.674 0.839 1.00 3.95 O ATOM 468 CB PRO C 14 -14.204 3.787 3.951 1.00 2.46 C ATOM 469 CG PRO C 14 -13.479 3.199 5.163 1.00 2.34 C ATOM 470 CD PRO C 14 -14.094 1.805 5.291 1.00 1.70 C ATOM 0 HA PRO C 14 -15.360 2.688 2.448 1.00 2.04 H new ATOM 0 HB2 PRO C 14 -13.597 4.541 3.450 1.00 2.46 H new ATOM 0 HB3 PRO C 14 -15.138 4.269 4.240 1.00 2.46 H new ATOM 0 HG2 PRO C 14 -12.402 3.151 5.004 1.00 2.34 H new ATOM 0 HG3 PRO C 14 -13.643 3.796 6.060 1.00 2.34 H new ATOM 0 HD2 PRO C 14 -13.360 1.088 5.659 1.00 1.70 H new ATOM 0 HD3 PRO C 14 -14.921 1.808 6.001 1.00 1.70 H new ATOM 478 N GLN C 15 -12.146 1.949 2.446 1.00 1.33 N ATOM 479 CA GLN C 15 -10.837 2.184 1.864 1.00 1.22 C ATOM 480 C GLN C 15 -9.826 1.736 2.931 1.00 1.03 C ATOM 481 O GLN C 15 -10.018 2.004 4.116 1.00 1.41 O ATOM 482 CB GLN C 15 -10.682 3.681 1.508 1.00 1.43 C ATOM 483 CG GLN C 15 -9.290 4.083 1.014 1.00 1.25 C ATOM 484 CD GLN C 15 -8.914 3.363 -0.268 1.00 1.21 C ATOM 485 OE1 GLN C 15 -9.251 3.770 -1.364 1.00 1.65 O ATOM 486 NE2 GLN C 15 -8.245 2.244 -0.151 1.00 1.01 N ATOM 0 H GLN C 15 -12.083 1.368 3.282 1.00 1.33 H new ATOM 0 HA GLN C 15 -10.683 1.632 0.937 1.00 1.22 H new ATOM 0 HB2 GLN C 15 -11.412 3.935 0.739 1.00 1.43 H new ATOM 0 HB3 GLN C 15 -10.926 4.276 2.388 1.00 1.43 H new ATOM 0 HG2 GLN C 15 -9.261 5.160 0.847 1.00 1.25 H new ATOM 0 HG3 GLN C 15 -8.553 3.860 1.785 1.00 1.25 H new ATOM 0 HE21 GLN C 15 -7.967 1.910 0.772 1.00 1.01 H new ATOM 0 HE22 GLN C 15 -8.002 1.706 -0.983 1.00 1.01 H new ATOM 495 N GLY C 16 -8.774 1.037 2.516 1.00 0.87 N ATOM 496 CA GLY C 16 -7.589 0.705 3.317 1.00 0.80 C ATOM 497 C GLY C 16 -6.556 1.829 3.345 1.00 0.96 C ATOM 498 O GLY C 16 -6.548 2.700 2.477 1.00 1.07 O ATOM 0 H GLY C 16 -8.717 0.667 1.567 1.00 0.87 H new ATOM 0 HA2 GLY C 16 -7.898 0.477 4.337 1.00 0.80 H new ATOM 0 HA3 GLY C 16 -7.126 -0.197 2.916 1.00 0.80 H new ATOM 502 N ILE C 17 -5.671 1.800 4.341 1.00 1.11 N ATOM 503 CA ILE C 17 -4.614 2.811 4.537 1.00 1.31 C ATOM 504 C ILE C 17 -3.649 2.840 3.339 1.00 1.17 C ATOM 505 O ILE C 17 -3.326 1.788 2.789 1.00 1.05 O ATOM 506 CB ILE C 17 -3.849 2.557 5.864 1.00 1.55 C ATOM 507 CG1 ILE C 17 -4.820 2.436 7.064 1.00 1.69 C ATOM 508 CG2 ILE C 17 -2.820 3.679 6.103 1.00 1.86 C ATOM 509 CD1 ILE C 17 -4.150 2.153 8.415 1.00 2.20 C ATOM 0 H ILE C 17 -5.662 1.066 5.049 1.00 1.11 H new ATOM 0 HA ILE C 17 -5.090 3.789 4.604 1.00 1.31 H new ATOM 0 HB ILE C 17 -3.321 1.607 5.776 1.00 1.55 H new ATOM 0 HG12 ILE C 17 -5.390 3.361 7.145 1.00 1.69 H new ATOM 0 HG13 ILE C 17 -5.534 1.639 6.855 1.00 1.69 H new ATOM 0 HG21 ILE C 17 -2.288 3.492 7.036 1.00 1.86 H new ATOM 0 HG22 ILE C 17 -2.108 3.702 5.278 1.00 1.86 H new ATOM 0 HG23 ILE C 17 -3.335 4.638 6.164 1.00 1.86 H new ATOM 0 HD11 ILE C 17 -4.912 2.086 9.192 1.00 2.20 H new ATOM 0 HD12 ILE C 17 -3.604 1.211 8.360 1.00 2.20 H new ATOM 0 HD13 ILE C 17 -3.458 2.961 8.654 1.00 2.20 H new ATOM 521 N ALA C 18 -3.159 4.025 2.964 1.00 1.24 N ATOM 522 CA ALA C 18 -2.150 4.208 1.916 1.00 1.13 C ATOM 523 C ALA C 18 -0.850 3.424 2.170 1.00 1.06 C ATOM 524 O ALA C 18 -0.412 3.262 3.314 1.00 1.16 O ATOM 525 CB ALA C 18 -1.868 5.709 1.767 1.00 1.23 C ATOM 0 H ALA C 18 -3.459 4.902 3.389 1.00 1.24 H new ATOM 0 HA ALA C 18 -2.553 3.800 0.989 1.00 1.13 H new ATOM 0 HB1 ALA C 18 -1.119 5.863 0.991 1.00 1.23 H new ATOM 0 HB2 ALA C 18 -2.787 6.226 1.492 1.00 1.23 H new ATOM 0 HB3 ALA C 18 -1.498 6.105 2.712 1.00 1.23 H new ATOM 531 N GLY C 19 -0.196 2.991 1.085 1.00 0.97 N ATOM 532 CA GLY C 19 1.037 2.208 1.138 1.00 0.96 C ATOM 533 C GLY C 19 2.241 3.089 1.437 1.00 0.89 C ATOM 534 O GLY C 19 2.285 4.260 1.058 1.00 0.96 O ATOM 0 H GLY C 19 -0.516 3.179 0.135 1.00 0.97 H new ATOM 0 HA2 GLY C 19 0.948 1.438 1.904 1.00 0.96 H new ATOM 0 HA3 GLY C 19 1.186 1.696 0.187 1.00 0.96 H new ATOM 538 N GLN C 20 3.241 2.524 2.108 1.00 1.01 N ATOM 539 CA GLN C 20 4.483 3.227 2.422 1.00 1.03 C ATOM 540 C GLN C 20 5.512 3.002 1.300 1.00 1.00 C ATOM 541 O GLN C 20 5.204 2.384 0.278 1.00 0.99 O ATOM 542 CB GLN C 20 4.985 2.818 3.821 1.00 1.38 C ATOM 543 CG GLN C 20 3.938 3.037 4.937 1.00 2.00 C ATOM 544 CD GLN C 20 2.965 1.866 5.072 1.00 2.53 C ATOM 545 OE1 GLN C 20 3.364 0.722 5.206 1.00 3.33 O ATOM 546 NE2 GLN C 20 1.669 2.058 4.980 1.00 2.75 N ATOM 0 H GLN C 20 3.214 1.564 2.450 1.00 1.01 H new ATOM 0 HA GLN C 20 4.309 4.302 2.466 1.00 1.03 H new ATOM 0 HB2 GLN C 20 5.271 1.766 3.803 1.00 1.38 H new ATOM 0 HB3 GLN C 20 5.883 3.389 4.058 1.00 1.38 H new ATOM 0 HG2 GLN C 20 4.452 3.188 5.886 1.00 2.00 H new ATOM 0 HG3 GLN C 20 3.377 3.948 4.729 1.00 2.00 H new ATOM 0 HE21 GLN C 20 1.300 3.002 4.867 1.00 2.75 H new ATOM 0 HE22 GLN C 20 1.031 1.263 5.021 1.00 2.75 H new ATOM 555 N ARG C 21 6.729 3.542 1.447 1.00 1.19 N ATOM 556 CA ARG C 21 7.724 3.481 0.370 1.00 1.20 C ATOM 557 C ARG C 21 8.229 2.057 0.078 1.00 1.21 C ATOM 558 O ARG C 21 8.136 1.144 0.900 1.00 1.58 O ATOM 559 CB ARG C 21 8.884 4.475 0.572 1.00 1.45 C ATOM 560 CG ARG C 21 9.902 4.036 1.633 1.00 3.09 C ATOM 561 CD ARG C 21 11.138 4.946 1.683 1.00 2.78 C ATOM 562 NE ARG C 21 10.841 6.256 2.302 1.00 3.78 N ATOM 563 CZ ARG C 21 11.735 7.154 2.706 1.00 4.35 C ATOM 564 NH1 ARG C 21 13.031 6.948 2.571 1.00 4.26 N ATOM 565 NH2 ARG C 21 11.331 8.281 3.258 1.00 5.60 N ATOM 0 H ARG C 21 7.045 4.020 2.291 1.00 1.19 H new ATOM 0 HA ARG C 21 7.190 3.798 -0.526 1.00 1.20 H new ATOM 0 HB2 ARG C 21 9.401 4.613 -0.378 1.00 1.45 H new ATOM 0 HB3 ARG C 21 8.474 5.444 0.855 1.00 1.45 H new ATOM 0 HG2 ARG C 21 9.421 4.030 2.611 1.00 3.09 H new ATOM 0 HG3 ARG C 21 10.217 3.013 1.426 1.00 3.09 H new ATOM 0 HD2 ARG C 21 11.929 4.451 2.246 1.00 2.78 H new ATOM 0 HD3 ARG C 21 11.515 5.101 0.672 1.00 2.78 H new ATOM 0 HE ARG C 21 9.857 6.493 2.431 1.00 3.78 H new ATOM 0 HH11 ARG C 21 13.369 6.083 2.148 1.00 4.26 H new ATOM 0 HH12 ARG C 21 13.695 7.653 2.889 1.00 4.26 H new ATOM 0 HH21 ARG C 21 10.334 8.463 3.375 1.00 5.60 H new ATOM 0 HH22 ARG C 21 12.015 8.971 3.568 1.00 5.60 H new ATOM 579 N GLY C 22 8.869 1.919 -1.079 1.00 0.97 N ATOM 580 CA GLY C 22 9.675 0.753 -1.455 1.00 0.97 C ATOM 581 C GLY C 22 11.070 0.798 -0.827 1.00 1.06 C ATOM 582 O GLY C 22 11.515 1.842 -0.351 1.00 1.17 O ATOM 0 H GLY C 22 8.843 2.635 -1.805 1.00 0.97 H new ATOM 0 HA2 GLY C 22 9.165 -0.158 -1.141 1.00 0.97 H new ATOM 0 HA3 GLY C 22 9.766 0.709 -2.540 1.00 0.97 H new ATOM 586 N VAL C 23 11.773 -0.333 -0.855 1.00 1.16 N ATOM 587 CA VAL C 23 13.148 -0.469 -0.341 1.00 1.33 C ATOM 588 C VAL C 23 14.123 0.407 -1.150 1.00 1.14 C ATOM 589 O VAL C 23 13.950 0.600 -2.351 1.00 0.93 O ATOM 590 CB VAL C 23 13.622 -1.946 -0.312 1.00 1.57 C ATOM 591 CG1 VAL C 23 14.810 -2.111 0.645 1.00 1.90 C ATOM 592 CG2 VAL C 23 12.509 -2.915 0.137 1.00 1.81 C ATOM 0 H VAL C 23 11.402 -1.201 -1.242 1.00 1.16 H new ATOM 0 HA VAL C 23 13.141 -0.118 0.691 1.00 1.33 H new ATOM 0 HB VAL C 23 13.910 -2.193 -1.334 1.00 1.57 H new ATOM 0 HG11 VAL C 23 15.129 -3.153 0.653 1.00 1.90 H new ATOM 0 HG12 VAL C 23 15.635 -1.481 0.313 1.00 1.90 H new ATOM 0 HG13 VAL C 23 14.511 -1.816 1.651 1.00 1.90 H new ATOM 0 HG21 VAL C 23 12.894 -3.935 0.140 1.00 1.81 H new ATOM 0 HG22 VAL C 23 12.178 -2.649 1.141 1.00 1.81 H new ATOM 0 HG23 VAL C 23 11.667 -2.847 -0.552 1.00 1.81 H new ATOM 602 N VAL C 24 15.129 0.958 -0.474 1.00 1.36 N ATOM 603 CA VAL C 24 16.156 1.839 -1.054 1.00 1.36 C ATOM 604 C VAL C 24 17.251 1.031 -1.789 1.00 1.17 C ATOM 605 O VAL C 24 17.122 -0.187 -1.941 1.00 1.20 O ATOM 606 CB VAL C 24 16.746 2.771 0.034 1.00 1.85 C ATOM 607 CG1 VAL C 24 15.638 3.635 0.675 1.00 2.44 C ATOM 608 CG2 VAL C 24 17.457 2.005 1.163 1.00 2.98 C ATOM 0 H VAL C 24 15.261 0.802 0.525 1.00 1.36 H new ATOM 0 HA VAL C 24 15.682 2.469 -1.807 1.00 1.36 H new ATOM 0 HB VAL C 24 17.479 3.393 -0.480 1.00 1.85 H new ATOM 0 HG11 VAL C 24 16.075 4.281 1.436 1.00 2.44 H new ATOM 0 HG12 VAL C 24 15.164 4.247 -0.092 1.00 2.44 H new ATOM 0 HG13 VAL C 24 14.892 2.987 1.135 1.00 2.44 H new ATOM 0 HG21 VAL C 24 17.848 2.713 1.893 1.00 2.98 H new ATOM 0 HG22 VAL C 24 16.749 1.335 1.651 1.00 2.98 H new ATOM 0 HG23 VAL C 24 18.279 1.423 0.746 1.00 2.98 H new ATOM 618 N GLY C 25 18.334 1.698 -2.215 1.00 1.28 N ATOM 619 CA GLY C 25 19.519 1.075 -2.823 1.00 1.20 C ATOM 620 C GLY C 25 20.299 0.137 -1.895 1.00 1.69 C ATOM 621 O GLY C 25 19.905 -0.102 -0.750 1.00 2.21 O ATOM 0 H GLY C 25 18.412 2.713 -2.144 1.00 1.28 H new ATOM 0 HA2 GLY C 25 19.206 0.514 -3.704 1.00 1.20 H new ATOM 0 HA3 GLY C 25 20.189 1.862 -3.168 1.00 1.20 H new ATOM 625 N LEU C 26 21.372 -0.443 -2.446 1.00 1.74 N ATOM 626 CA LEU C 26 22.145 -1.538 -1.825 1.00 2.37 C ATOM 627 C LEU C 26 23.397 -1.078 -1.048 1.00 2.72 C ATOM 628 O LEU C 26 23.869 0.052 -1.294 1.00 2.43 O ATOM 629 CB LEU C 26 22.516 -2.593 -2.893 1.00 2.54 C ATOM 630 CG LEU C 26 21.425 -3.059 -3.871 1.00 3.00 C ATOM 631 CD1 LEU C 26 21.893 -4.364 -4.513 1.00 4.09 C ATOM 632 CD2 LEU C 26 20.067 -3.333 -3.231 1.00 3.53 C ATOM 0 H LEU C 26 21.739 -0.162 -3.355 1.00 1.74 H new ATOM 0 HA LEU C 26 21.492 -1.980 -1.073 1.00 2.37 H new ATOM 0 HB2 LEU C 26 23.341 -2.193 -3.482 1.00 2.54 H new ATOM 0 HB3 LEU C 26 22.893 -3.473 -2.373 1.00 2.54 H new ATOM 0 HG LEU C 26 21.284 -2.243 -4.580 1.00 3.00 H new ATOM 0 HD11 LEU C 26 21.136 -4.717 -5.213 1.00 4.09 H new ATOM 0 HD12 LEU C 26 22.828 -4.192 -5.046 1.00 4.09 H new ATOM 0 HD13 LEU C 26 22.050 -5.115 -3.738 1.00 4.09 H new ATOM 0 HD21 LEU C 26 19.362 -3.656 -3.997 1.00 3.53 H new ATOM 0 HD22 LEU C 26 20.170 -4.116 -2.480 1.00 3.53 H new ATOM 0 HD23 LEU C 26 19.697 -2.423 -2.759 1.00 3.53 H new