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 Single : A 15 GLN : amide:sc= -1.34 K(o=-1.3,f=-4.6!) USER MOD Single : A 20 GLN : amide:sc= -0.258 K(o=-0.26,f=-1.4) USER MOD Single : B 15 GLN : amide:sc= -0.0934 K(o=-0.093,f=-2.4!) USER MOD Single : B 20 GLN : amide:sc= -0.0345 X(o=-0.034,f=0) USER MOD Single : C 15 GLN : amide:sc= 0.119 X(o=0.12,f=-0.049) USER MOD Single : C 20 GLN : amide:sc= 0.305 K(o=0.3,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -23.194 -7.024 3.364 1.00 4.67 N ATOM 2 CA GLY A 13 -22.748 -5.615 3.298 1.00 4.10 C ATOM 3 C GLY A 13 -21.412 -5.556 2.576 1.00 4.14 C ATOM 4 O GLY A 13 -20.711 -6.560 2.654 1.00 4.23 O ATOM 0 HA2 GLY A 13 -23.487 -5.010 2.773 1.00 4.10 H new ATOM 0 HA3 GLY A 13 -22.653 -5.202 4.302 1.00 4.10 H new ATOM 8 N PRO A 14 -21.074 -4.461 1.871 1.00 4.33 N ATOM 9 CA PRO A 14 -19.839 -4.372 1.104 1.00 4.46 C ATOM 10 C PRO A 14 -18.632 -4.131 2.017 1.00 3.48 C ATOM 11 O PRO A 14 -18.785 -3.714 3.161 1.00 2.83 O ATOM 12 CB PRO A 14 -20.057 -3.220 0.119 1.00 5.17 C ATOM 13 CG PRO A 14 -20.997 -2.284 0.876 1.00 5.06 C ATOM 14 CD PRO A 14 -21.838 -3.223 1.744 1.00 4.72 C ATOM 0 HA PRO A 14 -19.617 -5.301 0.579 1.00 4.46 H new ATOM 0 HB2 PRO A 14 -19.119 -2.727 -0.138 1.00 5.17 H new ATOM 0 HB3 PRO A 14 -20.500 -3.567 -0.814 1.00 5.17 H new ATOM 0 HG2 PRO A 14 -20.443 -1.568 1.484 1.00 5.06 H new ATOM 0 HG3 PRO A 14 -21.620 -1.707 0.193 1.00 5.06 H new ATOM 0 HD2 PRO A 14 -22.028 -2.782 2.722 1.00 4.72 H new ATOM 0 HD3 PRO A 14 -22.809 -3.411 1.285 1.00 4.72 H new ATOM 22 N GLN A 15 -17.448 -4.396 1.466 1.00 3.54 N ATOM 23 CA GLN A 15 -16.116 -4.027 1.954 1.00 2.93 C ATOM 24 C GLN A 15 -15.923 -2.495 1.965 1.00 2.61 C ATOM 25 O GLN A 15 -16.679 -1.763 1.327 1.00 3.03 O ATOM 26 CB GLN A 15 -15.124 -4.805 1.058 1.00 3.68 C ATOM 27 CG GLN A 15 -13.631 -4.809 1.440 1.00 2.95 C ATOM 28 CD GLN A 15 -12.891 -3.564 0.978 1.00 3.35 C ATOM 29 OE1 GLN A 15 -12.382 -2.791 1.762 1.00 4.46 O ATOM 30 NE2 GLN A 15 -12.841 -3.280 -0.303 1.00 3.62 N ATOM 0 H GLN A 15 -17.389 -4.919 0.592 1.00 3.54 H new ATOM 0 HA GLN A 15 -15.952 -4.300 2.996 1.00 2.93 H new ATOM 0 HB2 GLN A 15 -15.458 -5.842 1.017 1.00 3.68 H new ATOM 0 HB3 GLN A 15 -15.206 -4.404 0.048 1.00 3.68 H new ATOM 0 HG2 GLN A 15 -13.540 -4.897 2.523 1.00 2.95 H new ATOM 0 HG3 GLN A 15 -13.154 -5.689 1.007 1.00 2.95 H new ATOM 0 HE21 GLN A 15 -13.261 -3.914 -0.983 1.00 3.62 H new ATOM 0 HE22 GLN A 15 -12.382 -2.426 -0.618 1.00 3.62 H new ATOM 39 N GLY A 16 -14.927 -2.024 2.724 1.00 2.10 N ATOM 40 CA GLY A 16 -14.460 -0.633 2.794 1.00 1.97 C ATOM 41 C GLY A 16 -13.686 -0.163 1.554 1.00 2.37 C ATOM 42 O GLY A 16 -13.996 -0.494 0.409 1.00 3.27 O ATOM 0 H GLY A 16 -14.395 -2.637 3.341 1.00 2.10 H new ATOM 0 HA2 GLY A 16 -15.321 0.020 2.940 1.00 1.97 H new ATOM 0 HA3 GLY A 16 -13.822 -0.520 3.671 1.00 1.97 H new ATOM 46 N ILE A 17 -12.661 0.659 1.786 1.00 2.12 N ATOM 47 CA ILE A 17 -11.796 1.197 0.724 1.00 2.50 C ATOM 48 C ILE A 17 -10.498 0.392 0.705 1.00 2.01 C ATOM 49 O ILE A 17 -9.836 0.300 1.736 1.00 1.66 O ATOM 50 CB ILE A 17 -11.474 2.702 0.925 1.00 3.08 C ATOM 51 CG1 ILE A 17 -12.616 3.522 1.557 1.00 3.45 C ATOM 52 CG2 ILE A 17 -11.024 3.295 -0.424 1.00 3.56 C ATOM 53 CD1 ILE A 17 -12.241 4.979 1.846 1.00 4.24 C ATOM 0 H ILE A 17 -12.403 0.975 2.721 1.00 2.12 H new ATOM 0 HA ILE A 17 -12.327 1.110 -0.224 1.00 2.50 H new ATOM 0 HB ILE A 17 -10.668 2.767 1.656 1.00 3.08 H new ATOM 0 HG12 ILE A 17 -13.477 3.503 0.889 1.00 3.45 H new ATOM 0 HG13 ILE A 17 -12.923 3.044 2.487 1.00 3.45 H new ATOM 0 HG21 ILE A 17 -10.794 4.353 -0.298 1.00 3.56 H new ATOM 0 HG22 ILE A 17 -10.135 2.770 -0.774 1.00 3.56 H new ATOM 0 HG23 ILE A 17 -11.824 3.182 -1.156 1.00 3.56 H new ATOM 0 HD11 ILE A 17 -13.094 5.493 2.290 1.00 4.24 H new ATOM 0 HD12 ILE A 17 -11.400 5.008 2.538 1.00 4.24 H new ATOM 0 HD13 ILE A 17 -11.962 5.474 0.916 1.00 4.24 H new ATOM 65 N ALA A 18 -10.082 -0.134 -0.449 1.00 2.17 N ATOM 66 CA ALA A 18 -8.747 -0.694 -0.614 1.00 1.98 C ATOM 67 C ALA A 18 -7.684 0.377 -0.343 1.00 1.80 C ATOM 68 O ALA A 18 -7.839 1.541 -0.722 1.00 2.45 O ATOM 69 CB ALA A 18 -8.619 -1.278 -2.027 1.00 2.40 C ATOM 0 H ALA A 18 -10.660 -0.182 -1.288 1.00 2.17 H new ATOM 0 HA ALA A 18 -8.588 -1.496 0.107 1.00 1.98 H new ATOM 0 HB1 ALA A 18 -7.622 -1.699 -2.158 1.00 2.40 H new ATOM 0 HB2 ALA A 18 -9.365 -2.061 -2.166 1.00 2.40 H new ATOM 0 HB3 ALA A 18 -8.779 -0.490 -2.762 1.00 2.40 H new ATOM 75 N GLY A 19 -6.605 -0.031 0.318 1.00 1.07 N ATOM 76 CA GLY A 19 -5.440 0.800 0.593 1.00 0.90 C ATOM 77 C GLY A 19 -4.753 1.272 -0.682 1.00 0.89 C ATOM 78 O GLY A 19 -4.653 0.538 -1.667 1.00 1.18 O ATOM 0 H GLY A 19 -6.516 -0.977 0.688 1.00 1.07 H new ATOM 0 HA2 GLY A 19 -5.745 1.666 1.181 1.00 0.90 H new ATOM 0 HA3 GLY A 19 -4.730 0.237 1.199 1.00 0.90 H new ATOM 82 N GLN A 20 -4.280 2.517 -0.653 1.00 0.90 N ATOM 83 CA GLN A 20 -3.640 3.137 -1.819 1.00 0.95 C ATOM 84 C GLN A 20 -2.299 2.448 -2.105 1.00 0.93 C ATOM 85 O GLN A 20 -1.505 2.252 -1.183 1.00 1.00 O ATOM 86 CB GLN A 20 -3.468 4.651 -1.597 1.00 1.08 C ATOM 87 CG GLN A 20 -4.800 5.408 -1.425 1.00 1.18 C ATOM 88 CD GLN A 20 -5.700 5.365 -2.662 1.00 2.19 C ATOM 89 OE1 GLN A 20 -5.313 4.935 -3.737 1.00 3.08 O ATOM 90 NE2 GLN A 20 -6.942 5.786 -2.553 1.00 2.88 N ATOM 0 H GLN A 20 -4.327 3.121 0.168 1.00 0.90 H new ATOM 0 HA GLN A 20 -4.278 3.007 -2.693 1.00 0.95 H new ATOM 0 HB2 GLN A 20 -2.852 4.812 -0.712 1.00 1.08 H new ATOM 0 HB3 GLN A 20 -2.927 5.074 -2.443 1.00 1.08 H new ATOM 0 HG2 GLN A 20 -5.341 4.984 -0.579 1.00 1.18 H new ATOM 0 HG3 GLN A 20 -4.587 6.448 -1.179 1.00 1.18 H new ATOM 0 HE21 GLN A 20 -7.281 6.148 -1.662 1.00 2.88 H new ATOM 0 HE22 GLN A 20 -7.565 5.750 -3.360 1.00 2.88 H new ATOM 99 N ARG A 21 -2.047 2.041 -3.356 1.00 1.03 N ATOM 100 CA ARG A 21 -0.878 1.221 -3.687 1.00 1.17 C ATOM 101 C ARG A 21 0.424 2.004 -3.481 1.00 1.12 C ATOM 102 O ARG A 21 0.563 3.148 -3.916 1.00 1.16 O ATOM 103 CB ARG A 21 -0.988 0.649 -5.112 1.00 1.48 C ATOM 104 CG ARG A 21 0.168 -0.325 -5.404 1.00 1.56 C ATOM 105 CD ARG A 21 0.022 -1.055 -6.741 1.00 1.91 C ATOM 106 NE ARG A 21 1.188 -1.927 -6.984 1.00 2.35 N ATOM 107 CZ ARG A 21 1.350 -2.773 -8.000 1.00 3.04 C ATOM 108 NH1 ARG A 21 0.438 -2.913 -8.941 1.00 3.36 N ATOM 109 NH2 ARG A 21 2.446 -3.498 -8.086 1.00 3.96 N ATOM 0 H ARG A 21 -2.639 2.267 -4.155 1.00 1.03 H new ATOM 0 HA ARG A 21 -0.854 0.374 -3.001 1.00 1.17 H new ATOM 0 HB2 ARG A 21 -1.941 0.134 -5.229 1.00 1.48 H new ATOM 0 HB3 ARG A 21 -0.975 1.463 -5.837 1.00 1.48 H new ATOM 0 HG2 ARG A 21 1.108 0.226 -5.400 1.00 1.56 H new ATOM 0 HG3 ARG A 21 0.226 -1.060 -4.601 1.00 1.56 H new ATOM 0 HD2 ARG A 21 -0.891 -1.651 -6.739 1.00 1.91 H new ATOM 0 HD3 ARG A 21 -0.072 -0.330 -7.550 1.00 1.91 H new ATOM 0 HE ARG A 21 1.947 -1.877 -6.305 1.00 2.35 H new ATOM 0 HH11 ARG A 21 -0.421 -2.365 -8.904 1.00 3.36 H new ATOM 0 HH12 ARG A 21 0.592 -3.569 -9.706 1.00 3.36 H new ATOM 0 HH21 ARG A 21 3.172 -3.412 -7.374 1.00 3.96 H new ATOM 0 HH22 ARG A 21 2.569 -4.146 -8.864 1.00 3.96 H new ATOM 123 N GLY A 22 1.423 1.345 -2.892 1.00 1.25 N ATOM 124 CA GLY A 22 2.751 1.902 -2.679 1.00 1.50 C ATOM 125 C GLY A 22 3.561 1.931 -3.972 1.00 1.97 C ATOM 126 O GLY A 22 3.743 0.929 -4.663 1.00 2.48 O ATOM 0 H GLY A 22 1.325 0.391 -2.545 1.00 1.25 H new ATOM 0 HA2 GLY A 22 2.663 2.913 -2.281 1.00 1.50 H new ATOM 0 HA3 GLY A 22 3.279 1.310 -1.931 1.00 1.50 H new ATOM 130 N VAL A 23 4.055 3.119 -4.278 1.00 2.11 N ATOM 131 CA VAL A 23 4.840 3.459 -5.477 1.00 2.60 C ATOM 132 C VAL A 23 6.204 2.730 -5.497 1.00 2.27 C ATOM 133 O VAL A 23 6.734 2.358 -4.451 1.00 1.90 O ATOM 134 CB VAL A 23 5.001 4.997 -5.570 1.00 3.09 C ATOM 135 CG1 VAL A 23 5.643 5.436 -6.892 1.00 4.19 C ATOM 136 CG2 VAL A 23 3.646 5.713 -5.415 1.00 4.27 C ATOM 0 H VAL A 23 3.917 3.925 -3.669 1.00 2.11 H new ATOM 0 HA VAL A 23 4.301 3.113 -6.359 1.00 2.60 H new ATOM 0 HB VAL A 23 5.662 5.280 -4.750 1.00 3.09 H new ATOM 0 HG11 VAL A 23 5.734 6.522 -6.909 1.00 4.19 H new ATOM 0 HG12 VAL A 23 6.632 4.987 -6.983 1.00 4.19 H new ATOM 0 HG13 VAL A 23 5.019 5.111 -7.725 1.00 4.19 H new ATOM 0 HG21 VAL A 23 3.794 6.791 -5.485 1.00 4.27 H new ATOM 0 HG22 VAL A 23 2.970 5.387 -6.206 1.00 4.27 H new ATOM 0 HG23 VAL A 23 3.214 5.468 -4.445 1.00 4.27 H new ATOM 146 N VAL A 24 6.792 2.523 -6.683 1.00 2.49 N ATOM 147 CA VAL A 24 8.152 1.960 -6.847 1.00 2.15 C ATOM 148 C VAL A 24 9.239 2.835 -6.207 1.00 1.86 C ATOM 149 O VAL A 24 9.076 4.051 -6.102 1.00 2.34 O ATOM 150 CB VAL A 24 8.521 1.703 -8.329 1.00 2.74 C ATOM 151 CG1 VAL A 24 7.632 0.593 -8.911 1.00 3.57 C ATOM 152 CG2 VAL A 24 8.422 2.967 -9.201 1.00 3.06 C ATOM 0 H VAL A 24 6.337 2.742 -7.569 1.00 2.49 H new ATOM 0 HA VAL A 24 8.118 1.004 -6.324 1.00 2.15 H new ATOM 0 HB VAL A 24 9.565 1.389 -8.343 1.00 2.74 H new ATOM 0 HG11 VAL A 24 7.900 0.421 -9.953 1.00 3.57 H new ATOM 0 HG12 VAL A 24 7.778 -0.325 -8.342 1.00 3.57 H new ATOM 0 HG13 VAL A 24 6.586 0.895 -8.851 1.00 3.57 H new ATOM 0 HG21 VAL A 24 8.693 2.723 -10.228 1.00 3.06 H new ATOM 0 HG22 VAL A 24 7.401 3.348 -9.176 1.00 3.06 H new ATOM 0 HG23 VAL A 24 9.102 3.728 -8.818 1.00 3.06 H new ATOM 162 N GLY A 25 10.348 2.210 -5.791 1.00 1.39 N ATOM 163 CA GLY A 25 11.583 2.901 -5.401 1.00 1.47 C ATOM 164 C GLY A 25 12.604 2.954 -6.533 1.00 1.65 C ATOM 165 O GLY A 25 12.235 2.930 -7.706 1.00 2.03 O ATOM 0 H GLY A 25 10.413 1.195 -5.715 1.00 1.39 H new ATOM 0 HA2 GLY A 25 11.343 3.916 -5.084 1.00 1.47 H new ATOM 0 HA3 GLY A 25 12.023 2.395 -4.542 1.00 1.47 H new ATOM 169 N LEU A 26 13.882 3.049 -6.162 1.00 1.69 N ATOM 170 CA LEU A 26 15.047 3.042 -7.058 1.00 2.19 C ATOM 171 C LEU A 26 16.216 2.286 -6.405 1.00 1.54 C ATOM 172 O LEU A 26 16.237 2.194 -5.180 1.00 0.74 O ATOM 173 CB LEU A 26 15.482 4.491 -7.372 1.00 3.06 C ATOM 174 CG LEU A 26 14.530 5.306 -8.266 1.00 3.98 C ATOM 175 CD1 LEU A 26 15.004 6.765 -8.317 1.00 4.73 C ATOM 176 CD2 LEU A 26 14.444 4.739 -9.691 1.00 5.58 C ATOM 0 H LEU A 26 14.149 3.137 -5.182 1.00 1.69 H new ATOM 0 HA LEU A 26 14.769 2.539 -7.984 1.00 2.19 H new ATOM 0 HB2 LEU A 26 15.607 5.023 -6.429 1.00 3.06 H new ATOM 0 HB3 LEU A 26 16.460 4.459 -7.852 1.00 3.06 H new ATOM 0 HG LEU A 26 13.532 5.246 -7.831 1.00 3.98 H new ATOM 0 HD11 LEU A 26 14.331 7.344 -8.950 1.00 4.73 H new ATOM 0 HD12 LEU A 26 15.005 7.183 -7.310 1.00 4.73 H new ATOM 0 HD13 LEU A 26 16.013 6.806 -8.727 1.00 4.73 H new ATOM 0 HD21 LEU A 26 13.761 5.347 -10.284 1.00 5.58 H new ATOM 0 HD22 LEU A 26 15.433 4.754 -10.149 1.00 5.58 H new ATOM 0 HD23 LEU A 26 14.077 3.713 -9.653 1.00 5.58 H new ATOM 188 N PRO A 27 17.199 1.794 -7.177 1.00 2.22 N ATOM 189 CA PRO A 27 18.549 1.574 -6.681 1.00 2.05 C ATOM 190 C PRO A 27 19.249 2.943 -6.598 1.00 1.94 C ATOM 191 O PRO A 27 18.592 3.954 -6.329 1.00 2.15 O ATOM 192 CB PRO A 27 19.152 0.608 -7.710 1.00 3.24 C ATOM 193 CG PRO A 27 18.553 1.100 -9.023 1.00 3.93 C ATOM 194 CD PRO A 27 17.164 1.605 -8.623 1.00 3.38 C ATOM 0 HA PRO A 27 18.633 1.145 -5.682 1.00 2.05 H new ATOM 0 HB2 PRO A 27 20.241 0.654 -7.719 1.00 3.24 H new ATOM 0 HB3 PRO A 27 18.879 -0.427 -7.503 1.00 3.24 H new ATOM 0 HG2 PRO A 27 19.155 1.894 -9.465 1.00 3.93 H new ATOM 0 HG3 PRO A 27 18.491 0.299 -9.760 1.00 3.93 H new ATOM 0 HD2 PRO A 27 16.928 2.540 -9.132 1.00 3.38 H new ATOM 0 HD3 PRO A 27 16.393 0.887 -8.903 1.00 3.38 H new ATOM 202 N GLY A 28 20.560 2.991 -6.846 1.00 2.13 N ATOM 203 CA GLY A 28 21.199 4.204 -7.386 1.00 2.96 C ATOM 204 C GLY A 28 20.701 4.535 -8.795 1.00 4.09 C ATOM 205 O GLY A 28 21.223 3.904 -9.737 1.00 4.63 O ATOM 206 OXT GLY A 28 19.799 5.395 -8.917 1.00 4.72 O ATOM 0 H GLY A 28 21.200 2.213 -6.685 1.00 2.13 H new ATOM 0 HA2 GLY A 28 20.998 5.046 -6.723 1.00 2.96 H new ATOM 0 HA3 GLY A 28 22.280 4.066 -7.407 1.00 2.96 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -19.959 -5.331 10.412 1.00 3.18 N ATOM 212 CA PRO B 12 -19.912 -4.310 9.340 1.00 2.51 C ATOM 213 C PRO B 12 -19.499 -4.919 7.996 1.00 1.74 C ATOM 214 O PRO B 12 -19.594 -6.133 7.845 1.00 1.79 O ATOM 215 CB PRO B 12 -18.967 -3.212 9.860 1.00 3.28 C ATOM 216 CG PRO B 12 -19.028 -3.340 11.391 1.00 4.03 C ATOM 217 CD PRO B 12 -19.973 -4.516 11.641 1.00 3.83 C ATOM 0 HA PRO B 12 -20.891 -3.881 9.128 1.00 2.51 H new ATOM 0 HB2 PRO B 12 -17.952 -3.355 9.490 1.00 3.28 H new ATOM 0 HB3 PRO B 12 -19.289 -2.224 9.532 1.00 3.28 H new ATOM 0 HG2 PRO B 12 -18.041 -3.528 11.813 1.00 4.03 H new ATOM 0 HG3 PRO B 12 -19.402 -2.425 11.851 1.00 4.03 H new ATOM 0 HD2 PRO B 12 -19.645 -5.102 12.499 1.00 3.83 H new ATOM 0 HD3 PRO B 12 -20.981 -4.164 11.862 1.00 3.83 H new ATOM 225 N GLY B 13 -19.015 -4.112 7.049 1.00 1.40 N ATOM 226 CA GLY B 13 -18.116 -4.615 6.007 1.00 1.26 C ATOM 227 C GLY B 13 -16.753 -5.035 6.586 1.00 1.75 C ATOM 228 O GLY B 13 -16.396 -4.561 7.668 1.00 2.08 O ATOM 0 H GLY B 13 -19.228 -3.117 6.982 1.00 1.40 H new ATOM 0 HA2 GLY B 13 -18.578 -5.467 5.508 1.00 1.26 H new ATOM 0 HA3 GLY B 13 -17.968 -3.844 5.250 1.00 1.26 H new ATOM 232 N PRO B 14 -15.997 -5.889 5.877 1.00 2.46 N ATOM 233 CA PRO B 14 -14.568 -6.081 6.096 1.00 3.23 C ATOM 234 C PRO B 14 -13.798 -4.841 5.623 1.00 2.99 C ATOM 235 O PRO B 14 -14.302 -4.057 4.816 1.00 3.57 O ATOM 236 CB PRO B 14 -14.201 -7.327 5.285 1.00 4.16 C ATOM 237 CG PRO B 14 -15.199 -7.297 4.126 1.00 3.98 C ATOM 238 CD PRO B 14 -16.453 -6.674 4.743 1.00 2.97 C ATOM 0 HA PRO B 14 -14.314 -6.215 7.148 1.00 3.23 H new ATOM 0 HB2 PRO B 14 -13.171 -7.288 4.930 1.00 4.16 H new ATOM 0 HB3 PRO B 14 -14.300 -8.236 5.878 1.00 4.16 H new ATOM 0 HG2 PRO B 14 -14.826 -6.703 3.292 1.00 3.98 H new ATOM 0 HG3 PRO B 14 -15.397 -8.298 3.742 1.00 3.98 H new ATOM 0 HD2 PRO B 14 -16.973 -6.047 4.019 1.00 2.97 H new ATOM 0 HD3 PRO B 14 -17.155 -7.445 5.060 1.00 2.97 H new ATOM 246 N GLN B 15 -12.577 -4.657 6.132 1.00 2.61 N ATOM 247 CA GLN B 15 -11.699 -3.542 5.764 1.00 2.24 C ATOM 248 C GLN B 15 -10.923 -3.790 4.462 1.00 2.00 C ATOM 249 O GLN B 15 -10.918 -4.890 3.906 1.00 2.40 O ATOM 250 CB GLN B 15 -10.755 -3.210 6.941 1.00 2.21 C ATOM 251 CG GLN B 15 -9.486 -4.070 7.063 1.00 3.55 C ATOM 252 CD GLN B 15 -9.760 -5.566 6.951 1.00 5.49 C ATOM 253 OE1 GLN B 15 -10.570 -6.134 7.667 1.00 6.66 O ATOM 254 NE2 GLN B 15 -9.145 -6.243 6.009 1.00 6.53 N ATOM 0 H GLN B 15 -12.165 -5.286 6.821 1.00 2.61 H new ATOM 0 HA GLN B 15 -12.332 -2.678 5.562 1.00 2.24 H new ATOM 0 HB2 GLN B 15 -10.453 -2.166 6.853 1.00 2.21 H new ATOM 0 HB3 GLN B 15 -11.320 -3.301 7.869 1.00 2.21 H new ATOM 0 HG2 GLN B 15 -8.781 -3.777 6.285 1.00 3.55 H new ATOM 0 HG3 GLN B 15 -9.007 -3.866 8.021 1.00 3.55 H new ATOM 0 HE21 GLN B 15 -8.467 -5.777 5.406 1.00 6.53 H new ATOM 0 HE22 GLN B 15 -9.345 -7.235 5.880 1.00 6.53 H new ATOM 263 N GLY B 16 -10.197 -2.768 4.009 1.00 1.53 N ATOM 264 CA GLY B 16 -9.446 -2.837 2.760 1.00 1.38 C ATOM 265 C GLY B 16 -8.236 -3.756 2.809 1.00 1.66 C ATOM 266 O GLY B 16 -7.599 -3.961 3.844 1.00 1.95 O ATOM 0 H GLY B 16 -10.114 -1.875 4.495 1.00 1.53 H new ATOM 0 HA2 GLY B 16 -10.113 -3.175 1.967 1.00 1.38 H new ATOM 0 HA3 GLY B 16 -9.115 -1.833 2.492 1.00 1.38 H new ATOM 270 N ILE B 17 -7.872 -4.249 1.627 1.00 1.77 N ATOM 271 CA ILE B 17 -6.539 -4.817 1.379 1.00 2.04 C ATOM 272 C ILE B 17 -5.447 -3.756 1.594 1.00 1.69 C ATOM 273 O ILE B 17 -5.646 -2.579 1.291 1.00 1.29 O ATOM 274 CB ILE B 17 -6.445 -5.462 -0.025 1.00 2.40 C ATOM 275 CG1 ILE B 17 -6.752 -4.457 -1.162 1.00 3.96 C ATOM 276 CG2 ILE B 17 -7.361 -6.700 -0.082 1.00 3.24 C ATOM 277 CD1 ILE B 17 -6.522 -5.021 -2.569 1.00 5.38 C ATOM 0 H ILE B 17 -8.487 -4.268 0.814 1.00 1.77 H new ATOM 0 HA ILE B 17 -6.375 -5.615 2.103 1.00 2.04 H new ATOM 0 HB ILE B 17 -5.415 -5.779 -0.189 1.00 2.40 H new ATOM 0 HG12 ILE B 17 -7.789 -4.132 -1.076 1.00 3.96 H new ATOM 0 HG13 ILE B 17 -6.129 -3.572 -1.030 1.00 3.96 H new ATOM 0 HG21 ILE B 17 -7.296 -7.155 -1.070 1.00 3.24 H new ATOM 0 HG22 ILE B 17 -7.045 -7.421 0.672 1.00 3.24 H new ATOM 0 HG23 ILE B 17 -8.391 -6.400 0.112 1.00 3.24 H new ATOM 0 HD11 ILE B 17 -6.759 -4.258 -3.310 1.00 5.38 H new ATOM 0 HD12 ILE B 17 -5.479 -5.319 -2.675 1.00 5.38 H new ATOM 0 HD13 ILE B 17 -7.165 -5.888 -2.723 1.00 5.38 H new ATOM 289 N ALA B 18 -4.291 -4.170 2.113 1.00 2.00 N ATOM 290 CA ALA B 18 -3.142 -3.299 2.334 1.00 1.86 C ATOM 291 C ALA B 18 -2.260 -3.157 1.079 1.00 1.74 C ATOM 292 O ALA B 18 -1.876 -4.141 0.441 1.00 1.84 O ATOM 293 CB ALA B 18 -2.344 -3.839 3.527 1.00 2.10 C ATOM 0 H ALA B 18 -4.126 -5.136 2.395 1.00 2.00 H new ATOM 0 HA ALA B 18 -3.500 -2.293 2.555 1.00 1.86 H new ATOM 0 HB1 ALA B 18 -1.480 -3.199 3.707 1.00 2.10 H new ATOM 0 HB2 ALA B 18 -2.978 -3.850 4.414 1.00 2.10 H new ATOM 0 HB3 ALA B 18 -2.006 -4.852 3.310 1.00 2.10 H new ATOM 299 N GLY B 19 -1.895 -1.915 0.769 1.00 1.58 N ATOM 300 CA GLY B 19 -0.957 -1.543 -0.281 1.00 1.51 C ATOM 301 C GLY B 19 0.475 -1.842 0.150 1.00 1.39 C ATOM 302 O GLY B 19 0.962 -1.358 1.169 1.00 1.54 O ATOM 0 H GLY B 19 -2.264 -1.105 1.268 1.00 1.58 H new ATOM 0 HA2 GLY B 19 -1.190 -2.090 -1.195 1.00 1.51 H new ATOM 0 HA3 GLY B 19 -1.060 -0.482 -0.510 1.00 1.51 H new ATOM 306 N GLN B 20 1.186 -2.606 -0.673 1.00 1.53 N ATOM 307 CA GLN B 20 2.641 -2.761 -0.581 1.00 1.53 C ATOM 308 C GLN B 20 3.347 -1.694 -1.429 1.00 1.20 C ATOM 309 O GLN B 20 2.755 -1.182 -2.378 1.00 1.30 O ATOM 310 CB GLN B 20 3.051 -4.178 -1.010 1.00 2.18 C ATOM 311 CG GLN B 20 2.661 -4.519 -2.463 1.00 2.26 C ATOM 312 CD GLN B 20 1.874 -5.819 -2.592 1.00 3.10 C ATOM 313 OE1 GLN B 20 2.216 -6.683 -3.373 1.00 4.32 O ATOM 314 NE2 GLN B 20 0.790 -6.020 -1.869 1.00 3.19 N ATOM 0 H GLN B 20 0.767 -3.143 -1.433 1.00 1.53 H new ATOM 0 HA GLN B 20 2.949 -2.620 0.455 1.00 1.53 H new ATOM 0 HB2 GLN B 20 4.130 -4.285 -0.897 1.00 2.18 H new ATOM 0 HB3 GLN B 20 2.587 -4.901 -0.339 1.00 2.18 H new ATOM 0 HG2 GLN B 20 2.067 -3.702 -2.873 1.00 2.26 H new ATOM 0 HG3 GLN B 20 3.566 -4.590 -3.067 1.00 2.26 H new ATOM 0 HE21 GLN B 20 0.481 -5.310 -1.205 1.00 3.19 H new ATOM 0 HE22 GLN B 20 0.261 -6.886 -1.973 1.00 3.19 H new ATOM 323 N ARG B 21 4.614 -1.392 -1.113 1.00 1.23 N ATOM 324 CA ARG B 21 5.506 -0.625 -1.999 1.00 1.35 C ATOM 325 C ARG B 21 5.964 -1.459 -3.204 1.00 1.44 C ATOM 326 O ARG B 21 5.917 -2.688 -3.163 1.00 1.54 O ATOM 327 CB ARG B 21 6.703 -0.033 -1.227 1.00 1.77 C ATOM 328 CG ARG B 21 7.570 -1.054 -0.467 1.00 1.76 C ATOM 329 CD ARG B 21 7.328 -0.966 1.046 1.00 1.77 C ATOM 330 NE ARG B 21 7.992 -2.068 1.763 1.00 2.41 N ATOM 331 CZ ARG B 21 7.895 -2.327 3.065 1.00 3.01 C ATOM 332 NH1 ARG B 21 7.158 -1.589 3.872 1.00 3.47 N ATOM 333 NH2 ARG B 21 8.563 -3.347 3.573 1.00 4.03 N ATOM 0 H ARG B 21 5.051 -1.672 -0.235 1.00 1.23 H new ATOM 0 HA ARG B 21 4.929 0.213 -2.390 1.00 1.35 H new ATOM 0 HB2 ARG B 21 7.338 0.504 -1.932 1.00 1.77 H new ATOM 0 HB3 ARG B 21 6.327 0.700 -0.514 1.00 1.77 H new ATOM 0 HG2 ARG B 21 7.343 -2.061 -0.817 1.00 1.76 H new ATOM 0 HG3 ARG B 21 8.623 -0.872 -0.681 1.00 1.76 H new ATOM 0 HD2 ARG B 21 7.698 -0.012 1.420 1.00 1.77 H new ATOM 0 HD3 ARG B 21 6.257 -0.993 1.247 1.00 1.77 H new ATOM 0 HE ARG B 21 8.581 -2.691 1.210 1.00 2.41 H new ATOM 0 HH11 ARG B 21 6.640 -0.792 3.503 1.00 3.47 H new ATOM 0 HH12 ARG B 21 7.106 -1.816 4.865 1.00 3.47 H new ATOM 0 HH21 ARG B 21 9.146 -3.927 2.969 1.00 4.03 H new ATOM 0 HH22 ARG B 21 8.496 -3.555 4.569 1.00 4.03 H new ATOM 347 N GLY B 22 6.458 -0.784 -4.247 1.00 1.97 N ATOM 348 CA GLY B 22 7.248 -1.416 -5.311 1.00 2.52 C ATOM 349 C GLY B 22 8.724 -1.522 -4.910 1.00 2.02 C ATOM 350 O GLY B 22 9.022 -1.792 -3.750 1.00 2.11 O ATOM 0 H GLY B 22 6.321 0.218 -4.378 1.00 1.97 H new ATOM 0 HA2 GLY B 22 6.852 -2.410 -5.521 1.00 2.52 H new ATOM 0 HA3 GLY B 22 7.158 -0.836 -6.229 1.00 2.52 H new ATOM 354 N VAL B 23 9.630 -1.309 -5.870 1.00 2.06 N ATOM 355 CA VAL B 23 11.092 -1.479 -5.749 1.00 2.20 C ATOM 356 C VAL B 23 11.666 -0.981 -4.414 1.00 2.04 C ATOM 357 O VAL B 23 11.407 0.141 -4.004 1.00 2.39 O ATOM 358 CB VAL B 23 11.832 -0.818 -6.940 1.00 3.26 C ATOM 359 CG1 VAL B 23 13.365 -0.881 -6.838 1.00 4.88 C ATOM 360 CG2 VAL B 23 11.391 -1.458 -8.268 1.00 3.69 C ATOM 0 H VAL B 23 9.355 -0.997 -6.802 1.00 2.06 H new ATOM 0 HA VAL B 23 11.265 -2.555 -5.772 1.00 2.20 H new ATOM 0 HB VAL B 23 11.554 0.235 -6.906 1.00 3.26 H new ATOM 0 HG11 VAL B 23 13.808 -0.397 -7.709 1.00 4.88 H new ATOM 0 HG12 VAL B 23 13.691 -0.368 -5.933 1.00 4.88 H new ATOM 0 HG13 VAL B 23 13.685 -1.922 -6.800 1.00 4.88 H new ATOM 0 HG21 VAL B 23 11.920 -0.983 -9.094 1.00 3.69 H new ATOM 0 HG22 VAL B 23 11.623 -2.523 -8.253 1.00 3.69 H new ATOM 0 HG23 VAL B 23 10.317 -1.322 -8.398 1.00 3.69 H new ATOM 370 N VAL B 24 12.486 -1.809 -3.773 1.00 2.21 N ATOM 371 CA VAL B 24 13.431 -1.414 -2.719 1.00 2.60 C ATOM 372 C VAL B 24 14.850 -1.380 -3.306 1.00 3.17 C ATOM 373 O VAL B 24 15.143 -2.096 -4.264 1.00 3.58 O ATOM 374 CB VAL B 24 13.345 -2.339 -1.486 1.00 3.18 C ATOM 375 CG1 VAL B 24 12.020 -2.099 -0.736 1.00 3.96 C ATOM 376 CG2 VAL B 24 13.491 -3.833 -1.826 1.00 3.60 C ATOM 0 H VAL B 24 12.516 -2.808 -3.976 1.00 2.21 H new ATOM 0 HA VAL B 24 13.166 -0.418 -2.365 1.00 2.60 H new ATOM 0 HB VAL B 24 14.192 -2.081 -0.850 1.00 3.18 H new ATOM 0 HG11 VAL B 24 11.969 -2.756 0.132 1.00 3.96 H new ATOM 0 HG12 VAL B 24 11.970 -1.061 -0.408 1.00 3.96 H new ATOM 0 HG13 VAL B 24 11.182 -2.310 -1.401 1.00 3.96 H new ATOM 0 HG21 VAL B 24 13.421 -4.423 -0.912 1.00 3.60 H new ATOM 0 HG22 VAL B 24 12.697 -4.129 -2.511 1.00 3.60 H new ATOM 0 HG23 VAL B 24 14.459 -4.006 -2.296 1.00 3.60 H new ATOM 386 N GLY B 25 15.701 -0.502 -2.775 1.00 3.28 N ATOM 387 CA GLY B 25 16.951 -0.076 -3.392 1.00 3.58 C ATOM 388 C GLY B 25 18.206 -0.707 -2.816 1.00 4.16 C ATOM 389 O GLY B 25 18.198 -1.323 -1.752 1.00 5.24 O ATOM 0 H GLY B 25 15.531 -0.055 -1.874 1.00 3.28 H new ATOM 0 HA2 GLY B 25 16.907 -0.302 -4.457 1.00 3.58 H new ATOM 0 HA3 GLY B 25 17.033 1.007 -3.299 1.00 3.58 H new ATOM 393 N LEU B 26 19.286 -0.502 -3.560 1.00 3.56 N ATOM 394 CA LEU B 26 20.620 -1.066 -3.370 1.00 4.14 C ATOM 395 C LEU B 26 21.639 -0.413 -4.328 1.00 3.04 C ATOM 396 O LEU B 26 21.217 0.145 -5.350 1.00 2.25 O ATOM 397 CB LEU B 26 20.598 -2.610 -3.517 1.00 5.52 C ATOM 398 CG LEU B 26 20.366 -3.183 -4.937 1.00 5.71 C ATOM 399 CD1 LEU B 26 20.610 -4.700 -4.902 1.00 7.26 C ATOM 400 CD2 LEU B 26 18.949 -2.938 -5.483 1.00 5.78 C ATOM 0 H LEU B 26 19.251 0.110 -4.375 1.00 3.56 H new ATOM 0 HA LEU B 26 20.942 -0.842 -2.353 1.00 4.14 H new ATOM 0 HB2 LEU B 26 21.547 -2.998 -3.147 1.00 5.52 H new ATOM 0 HB3 LEU B 26 19.818 -3.000 -2.864 1.00 5.52 H new ATOM 0 HG LEU B 26 21.060 -2.665 -5.599 1.00 5.71 H new ATOM 0 HD11 LEU B 26 20.450 -5.117 -5.896 1.00 7.26 H new ATOM 0 HD12 LEU B 26 21.635 -4.897 -4.587 1.00 7.26 H new ATOM 0 HD13 LEU B 26 19.919 -5.164 -4.198 1.00 7.26 H new ATOM 0 HD21 LEU B 26 18.864 -3.368 -6.481 1.00 5.78 H new ATOM 0 HD22 LEU B 26 18.219 -3.406 -4.823 1.00 5.78 H new ATOM 0 HD23 LEU B 26 18.759 -1.866 -5.533 1.00 5.78 H new ATOM 412 N PRO B 27 22.944 -0.486 -4.010 1.00 3.32 N ATOM 413 CA PRO B 27 24.029 -0.462 -4.991 1.00 2.74 C ATOM 414 C PRO B 27 24.289 -1.856 -5.607 1.00 3.82 C ATOM 415 O PRO B 27 23.749 -2.860 -5.082 1.00 4.97 O ATOM 416 CB PRO B 27 25.235 0.017 -4.181 1.00 3.09 C ATOM 417 CG PRO B 27 25.023 -0.684 -2.838 1.00 4.57 C ATOM 418 CD PRO B 27 23.501 -0.707 -2.682 1.00 4.62 C ATOM 0 HA PRO B 27 23.801 0.180 -5.842 1.00 2.74 H new ATOM 0 HB2 PRO B 27 26.178 -0.271 -4.646 1.00 3.09 H new ATOM 0 HB3 PRO B 27 25.250 1.102 -4.076 1.00 3.09 H new ATOM 0 HG2 PRO B 27 25.441 -1.691 -2.840 1.00 4.57 H new ATOM 0 HG3 PRO B 27 25.502 -0.142 -2.023 1.00 4.57 H new ATOM 0 HD2 PRO B 27 23.167 -1.662 -2.276 1.00 4.62 H new ATOM 0 HD3 PRO B 27 23.171 0.067 -1.989 1.00 4.62 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -22.434 0.631 8.266 1.00 4.59 N ATOM 428 CA PRO C 11 -21.290 1.008 7.395 1.00 4.54 C ATOM 429 C PRO C 11 -20.608 -0.240 6.793 1.00 3.58 C ATOM 430 O PRO C 11 -20.825 -1.345 7.314 1.00 3.02 O ATOM 431 CB PRO C 11 -20.312 1.834 8.252 1.00 5.05 C ATOM 432 CG PRO C 11 -20.700 1.508 9.694 1.00 5.14 C ATOM 433 CD PRO C 11 -22.206 1.315 9.556 1.00 5.06 C ATOM 0 HA PRO C 11 -21.636 1.600 6.547 1.00 4.54 H new ATOM 0 HB2 PRO C 11 -19.277 1.561 8.048 1.00 5.05 H new ATOM 0 HB3 PRO C 11 -20.407 2.900 8.047 1.00 5.05 H new ATOM 0 HG2 PRO C 11 -20.202 0.611 10.062 1.00 5.14 H new ATOM 0 HG3 PRO C 11 -20.449 2.316 10.381 1.00 5.14 H new ATOM 0 HD2 PRO C 11 -22.597 0.721 10.382 1.00 5.06 H new ATOM 0 HD3 PRO C 11 -22.722 2.275 9.581 1.00 5.06 H new ATOM 443 N PRO C 12 -19.780 -0.067 5.746 1.00 3.51 N ATOM 444 CA PRO C 12 -18.821 -1.074 5.306 1.00 2.75 C ATOM 445 C PRO C 12 -17.699 -1.221 6.357 1.00 2.44 C ATOM 446 O PRO C 12 -17.934 -0.981 7.544 1.00 2.84 O ATOM 447 CB PRO C 12 -18.354 -0.576 3.933 1.00 3.11 C ATOM 448 CG PRO C 12 -18.441 0.940 4.033 1.00 4.19 C ATOM 449 CD PRO C 12 -19.632 1.158 4.965 1.00 4.32 C ATOM 0 HA PRO C 12 -19.230 -2.080 5.211 1.00 2.75 H new ATOM 0 HB2 PRO C 12 -17.337 -0.903 3.716 1.00 3.11 H new ATOM 0 HB3 PRO C 12 -18.989 -0.959 3.134 1.00 3.11 H new ATOM 0 HG2 PRO C 12 -17.526 1.370 4.441 1.00 4.19 H new ATOM 0 HG3 PRO C 12 -18.603 1.400 3.058 1.00 4.19 H new ATOM 0 HD2 PRO C 12 -19.462 2.015 5.617 1.00 4.32 H new ATOM 0 HD3 PRO C 12 -20.537 1.366 4.395 1.00 4.32 H new ATOM 457 N GLY C 13 -16.499 -1.633 5.947 1.00 1.99 N ATOM 458 CA GLY C 13 -15.299 -1.540 6.781 1.00 2.07 C ATOM 459 C GLY C 13 -14.554 -0.219 6.546 1.00 2.43 C ATOM 460 O GLY C 13 -14.961 0.576 5.694 1.00 2.66 O ATOM 0 H GLY C 13 -16.331 -2.041 5.027 1.00 1.99 H new ATOM 0 HA2 GLY C 13 -15.577 -1.620 7.832 1.00 2.07 H new ATOM 0 HA3 GLY C 13 -14.636 -2.377 6.562 1.00 2.07 H new ATOM 464 N PRO C 14 -13.461 0.029 7.286 1.00 2.77 N ATOM 465 CA PRO C 14 -12.584 1.166 7.052 1.00 3.19 C ATOM 466 C PRO C 14 -11.639 0.925 5.863 1.00 2.83 C ATOM 467 O PRO C 14 -11.477 -0.192 5.375 1.00 3.40 O ATOM 468 CB PRO C 14 -11.804 1.332 8.362 1.00 3.85 C ATOM 469 CG PRO C 14 -11.684 -0.103 8.869 1.00 3.66 C ATOM 470 CD PRO C 14 -13.018 -0.725 8.450 1.00 3.05 C ATOM 0 HA PRO C 14 -13.146 2.063 6.791 1.00 3.19 H new ATOM 0 HB2 PRO C 14 -10.827 1.785 8.196 1.00 3.85 H new ATOM 0 HB3 PRO C 14 -12.334 1.968 9.071 1.00 3.85 H new ATOM 0 HG2 PRO C 14 -10.837 -0.621 8.419 1.00 3.66 H new ATOM 0 HG3 PRO C 14 -11.542 -0.140 9.949 1.00 3.66 H new ATOM 0 HD2 PRO C 14 -12.898 -1.781 8.209 1.00 3.05 H new ATOM 0 HD3 PRO C 14 -13.748 -0.663 9.257 1.00 3.05 H new ATOM 478 N GLN C 15 -10.990 2.010 5.441 1.00 2.51 N ATOM 479 CA GLN C 15 -9.770 2.079 4.643 1.00 2.27 C ATOM 480 C GLN C 15 -8.703 1.036 5.037 1.00 1.99 C ATOM 481 O GLN C 15 -8.180 1.058 6.149 1.00 2.49 O ATOM 482 CB GLN C 15 -9.238 3.520 4.834 1.00 2.74 C ATOM 483 CG GLN C 15 -7.995 3.928 4.026 1.00 2.57 C ATOM 484 CD GLN C 15 -8.272 3.924 2.536 1.00 2.41 C ATOM 485 OE1 GLN C 15 -8.709 4.894 1.943 1.00 2.80 O ATOM 486 NE2 GLN C 15 -8.101 2.794 1.903 1.00 2.03 N ATOM 0 H GLN C 15 -11.336 2.942 5.669 1.00 2.51 H new ATOM 0 HA GLN C 15 -9.994 1.845 3.602 1.00 2.27 H new ATOM 0 HB2 GLN C 15 -10.043 4.212 4.586 1.00 2.74 H new ATOM 0 HB3 GLN C 15 -9.013 3.659 5.891 1.00 2.74 H new ATOM 0 HG2 GLN C 15 -7.671 4.922 4.334 1.00 2.57 H new ATOM 0 HG3 GLN C 15 -7.176 3.243 4.246 1.00 2.57 H new ATOM 0 HE21 GLN C 15 -7.735 1.982 2.399 1.00 2.03 H new ATOM 0 HE22 GLN C 15 -8.333 2.724 0.912 1.00 2.03 H new ATOM 495 N GLY C 16 -8.300 0.195 4.077 1.00 1.50 N ATOM 496 CA GLY C 16 -7.086 -0.628 4.139 1.00 1.41 C ATOM 497 C GLY C 16 -5.822 0.228 4.087 1.00 1.53 C ATOM 498 O GLY C 16 -5.842 1.358 3.603 1.00 1.51 O ATOM 0 H GLY C 16 -8.824 0.065 3.212 1.00 1.50 H new ATOM 0 HA2 GLY C 16 -7.091 -1.215 5.057 1.00 1.41 H new ATOM 0 HA3 GLY C 16 -7.082 -1.334 3.309 1.00 1.41 H new ATOM 502 N ILE C 17 -4.704 -0.306 4.579 1.00 1.78 N ATOM 503 CA ILE C 17 -3.459 0.467 4.738 1.00 1.94 C ATOM 504 C ILE C 17 -2.880 0.904 3.386 1.00 1.55 C ATOM 505 O ILE C 17 -2.708 0.087 2.490 1.00 1.44 O ATOM 506 CB ILE C 17 -2.420 -0.338 5.546 1.00 2.43 C ATOM 507 CG1 ILE C 17 -2.915 -0.756 6.951 1.00 2.89 C ATOM 508 CG2 ILE C 17 -1.095 0.438 5.638 1.00 2.71 C ATOM 509 CD1 ILE C 17 -3.321 0.402 7.874 1.00 2.35 C ATOM 0 H ILE C 17 -4.629 -1.278 4.878 1.00 1.78 H new ATOM 0 HA ILE C 17 -3.704 1.373 5.292 1.00 1.94 H new ATOM 0 HB ILE C 17 -2.258 -1.267 5.000 1.00 2.43 H new ATOM 0 HG12 ILE C 17 -3.770 -1.422 6.834 1.00 2.89 H new ATOM 0 HG13 ILE C 17 -2.128 -1.330 7.440 1.00 2.89 H new ATOM 0 HG21 ILE C 17 -0.372 -0.143 6.211 1.00 2.71 H new ATOM 0 HG22 ILE C 17 -0.706 0.614 4.635 1.00 2.71 H new ATOM 0 HG23 ILE C 17 -1.267 1.394 6.133 1.00 2.71 H new ATOM 0 HD11 ILE C 17 -3.653 0.004 8.833 1.00 2.35 H new ATOM 0 HD12 ILE C 17 -2.466 1.060 8.030 1.00 2.35 H new ATOM 0 HD13 ILE C 17 -4.133 0.966 7.415 1.00 2.35 H new ATOM 521 N ALA C 18 -2.510 2.177 3.255 1.00 1.46 N ATOM 522 CA ALA C 18 -1.786 2.698 2.096 1.00 1.24 C ATOM 523 C ALA C 18 -0.295 2.312 2.130 1.00 1.03 C ATOM 524 O ALA C 18 0.324 2.270 3.198 1.00 1.03 O ATOM 525 CB ALA C 18 -1.978 4.219 2.047 1.00 1.39 C ATOM 0 H ALA C 18 -2.708 2.886 3.961 1.00 1.46 H new ATOM 0 HA ALA C 18 -2.190 2.251 1.187 1.00 1.24 H new ATOM 0 HB1 ALA C 18 -1.444 4.626 1.188 1.00 1.39 H new ATOM 0 HB2 ALA C 18 -3.040 4.449 1.957 1.00 1.39 H new ATOM 0 HB3 ALA C 18 -1.587 4.665 2.961 1.00 1.39 H new ATOM 531 N GLY C 19 0.299 2.078 0.954 1.00 0.99 N ATOM 532 CA GLY C 19 1.699 1.703 0.813 1.00 0.94 C ATOM 533 C GLY C 19 2.614 2.917 0.902 1.00 0.88 C ATOM 534 O GLY C 19 2.204 4.036 1.197 1.00 1.02 O ATOM 0 H GLY C 19 -0.193 2.147 0.063 1.00 0.99 H new ATOM 0 HA2 GLY C 19 1.965 0.988 1.591 1.00 0.94 H new ATOM 0 HA3 GLY C 19 1.848 1.203 -0.144 1.00 0.94 H new ATOM 538 N GLN C 20 3.895 2.687 0.644 1.00 1.40 N ATOM 539 CA GLN C 20 4.924 3.718 0.664 1.00 1.71 C ATOM 540 C GLN C 20 5.487 3.859 -0.751 1.00 1.94 C ATOM 541 O GLN C 20 5.423 2.909 -1.534 1.00 1.70 O ATOM 542 CB GLN C 20 6.043 3.328 1.652 1.00 2.17 C ATOM 543 CG GLN C 20 5.580 3.071 3.101 1.00 2.16 C ATOM 544 CD GLN C 20 4.932 1.697 3.318 1.00 2.51 C ATOM 545 OE1 GLN C 20 5.540 0.654 3.094 1.00 3.29 O ATOM 546 NE2 GLN C 20 3.680 1.632 3.725 1.00 2.59 N ATOM 0 H GLN C 20 4.254 1.761 0.411 1.00 1.40 H new ATOM 0 HA GLN C 20 4.501 4.668 0.991 1.00 1.71 H new ATOM 0 HB2 GLN C 20 6.537 2.430 1.281 1.00 2.17 H new ATOM 0 HB3 GLN C 20 6.790 4.122 1.662 1.00 2.17 H new ATOM 0 HG2 GLN C 20 6.438 3.165 3.767 1.00 2.16 H new ATOM 0 HG3 GLN C 20 4.868 3.846 3.386 1.00 2.16 H new ATOM 0 HE21 GLN C 20 3.161 2.489 3.916 1.00 2.59 H new ATOM 0 HE22 GLN C 20 3.231 0.725 3.849 1.00 2.59 H new ATOM 555 N ARG C 21 6.108 5.002 -1.062 1.00 2.53 N ATOM 556 CA ARG C 21 7.131 5.020 -2.111 1.00 2.62 C ATOM 557 C ARG C 21 8.285 4.131 -1.647 1.00 2.28 C ATOM 558 O ARG C 21 8.727 4.220 -0.501 1.00 2.70 O ATOM 559 CB ARG C 21 7.572 6.461 -2.414 1.00 3.46 C ATOM 560 CG ARG C 21 8.274 6.657 -3.772 1.00 4.10 C ATOM 561 CD ARG C 21 9.726 6.178 -3.869 1.00 3.83 C ATOM 562 NE ARG C 21 10.412 6.748 -5.039 1.00 4.91 N ATOM 563 CZ ARG C 21 11.717 6.693 -5.283 1.00 5.24 C ATOM 564 NH1 ARG C 21 12.547 6.041 -4.492 1.00 4.83 N ATOM 565 NH2 ARG C 21 12.204 7.307 -6.341 1.00 6.43 N ATOM 0 H ARG C 21 5.927 5.902 -0.617 1.00 2.53 H new ATOM 0 HA ARG C 21 6.739 4.628 -3.049 1.00 2.62 H new ATOM 0 HB2 ARG C 21 6.695 7.108 -2.379 1.00 3.46 H new ATOM 0 HB3 ARG C 21 8.245 6.793 -1.623 1.00 3.46 H new ATOM 0 HG2 ARG C 21 7.692 6.138 -4.534 1.00 4.10 H new ATOM 0 HG3 ARG C 21 8.248 7.718 -4.019 1.00 4.10 H new ATOM 0 HD2 ARG C 21 10.262 6.457 -2.962 1.00 3.83 H new ATOM 0 HD3 ARG C 21 9.747 5.090 -3.930 1.00 3.83 H new ATOM 0 HE ARG C 21 9.832 7.230 -5.726 1.00 4.91 H new ATOM 0 HH11 ARG C 21 12.192 5.560 -3.665 1.00 4.83 H new ATOM 0 HH12 ARG C 21 13.544 6.018 -4.707 1.00 4.83 H new ATOM 0 HH21 ARG C 21 11.581 7.819 -6.965 1.00 6.43 H new ATOM 0 HH22 ARG C 21 13.204 7.270 -6.536 1.00 6.43 H new ATOM 579 N GLY C 22 8.774 3.275 -2.536 1.00 1.78 N ATOM 580 CA GLY C 22 9.867 2.346 -2.241 1.00 1.57 C ATOM 581 C GLY C 22 11.188 3.084 -2.011 1.00 2.17 C ATOM 582 O GLY C 22 11.389 4.187 -2.523 1.00 2.79 O ATOM 0 H GLY C 22 8.423 3.203 -3.491 1.00 1.78 H new ATOM 0 HA2 GLY C 22 9.618 1.760 -1.356 1.00 1.57 H new ATOM 0 HA3 GLY C 22 9.981 1.644 -3.067 1.00 1.57 H new ATOM 586 N VAL C 23 12.104 2.498 -1.242 1.00 2.40 N ATOM 587 CA VAL C 23 13.373 3.175 -0.902 1.00 3.14 C ATOM 588 C VAL C 23 14.274 3.362 -2.136 1.00 2.57 C ATOM 589 O VAL C 23 14.062 2.741 -3.174 1.00 1.89 O ATOM 590 CB VAL C 23 14.133 2.529 0.285 1.00 4.01 C ATOM 591 CG1 VAL C 23 13.221 2.420 1.519 1.00 4.62 C ATOM 592 CG2 VAL C 23 14.714 1.151 -0.048 1.00 3.94 C ATOM 0 H VAL C 23 12.002 1.565 -0.842 1.00 2.40 H new ATOM 0 HA VAL C 23 13.087 4.167 -0.552 1.00 3.14 H new ATOM 0 HB VAL C 23 14.973 3.190 0.501 1.00 4.01 H new ATOM 0 HG11 VAL C 23 13.773 1.964 2.341 1.00 4.62 H new ATOM 0 HG12 VAL C 23 12.887 3.415 1.814 1.00 4.62 H new ATOM 0 HG13 VAL C 23 12.355 1.804 1.278 1.00 4.62 H new ATOM 0 HG21 VAL C 23 15.233 0.754 0.825 1.00 3.94 H new ATOM 0 HG22 VAL C 23 13.907 0.474 -0.329 1.00 3.94 H new ATOM 0 HG23 VAL C 23 15.416 1.243 -0.877 1.00 3.94 H new ATOM 602 N VAL C 24 15.249 4.258 -2.009 1.00 2.95 N ATOM 603 CA VAL C 24 16.350 4.509 -2.958 1.00 2.60 C ATOM 604 C VAL C 24 17.575 3.634 -2.619 1.00 2.25 C ATOM 605 O VAL C 24 17.586 2.976 -1.576 1.00 2.75 O ATOM 606 CB VAL C 24 16.753 6.006 -2.957 1.00 3.53 C ATOM 607 CG1 VAL C 24 15.636 6.854 -3.593 1.00 4.88 C ATOM 608 CG2 VAL C 24 17.038 6.557 -1.547 1.00 3.79 C ATOM 0 H VAL C 24 15.302 4.869 -1.194 1.00 2.95 H new ATOM 0 HA VAL C 24 15.995 4.245 -3.954 1.00 2.60 H new ATOM 0 HB VAL C 24 17.675 6.072 -3.535 1.00 3.53 H new ATOM 0 HG11 VAL C 24 15.928 7.904 -3.588 1.00 4.88 H new ATOM 0 HG12 VAL C 24 15.472 6.528 -4.620 1.00 4.88 H new ATOM 0 HG13 VAL C 24 14.716 6.731 -3.022 1.00 4.88 H new ATOM 0 HG21 VAL C 24 17.314 7.609 -1.617 1.00 3.79 H new ATOM 0 HG22 VAL C 24 16.145 6.456 -0.930 1.00 3.79 H new ATOM 0 HG23 VAL C 24 17.856 5.996 -1.096 1.00 3.79 H new ATOM 618 N GLY C 25 18.609 3.663 -3.471 1.00 1.83 N ATOM 619 CA GLY C 25 19.968 3.165 -3.179 1.00 1.89 C ATOM 620 C GLY C 25 20.714 3.917 -2.061 1.00 3.00 C ATOM 621 O GLY C 25 20.113 4.697 -1.318 1.00 3.74 O ATOM 0 H GLY C 25 18.524 4.045 -4.413 1.00 1.83 H new ATOM 0 HA2 GLY C 25 19.901 2.112 -2.905 1.00 1.89 H new ATOM 0 HA3 GLY C 25 20.562 3.220 -4.091 1.00 1.89 H new ATOM 625 N LEU C 26 22.006 3.594 -1.895 1.00 3.27 N ATOM 626 CA LEU C 26 22.859 3.941 -0.746 1.00 4.38 C ATOM 627 C LEU C 26 24.027 4.866 -1.141 1.00 4.66 C ATOM 628 O LEU C 26 24.767 4.478 -2.071 1.00 3.97 O ATOM 629 CB LEU C 26 23.422 2.627 -0.151 1.00 4.66 C ATOM 630 CG LEU C 26 22.505 1.710 0.673 1.00 5.31 C ATOM 631 CD1 LEU C 26 22.207 2.318 2.044 1.00 7.44 C ATOM 632 CD2 LEU C 26 21.179 1.329 0.019 1.00 5.00 C ATOM 0 H LEU C 26 22.512 3.054 -2.597 1.00 3.27 H new ATOM 0 HA LEU C 26 22.254 4.481 -0.018 1.00 4.38 H new ATOM 0 HB2 LEU C 26 23.814 2.036 -0.979 1.00 4.66 H new ATOM 0 HB3 LEU C 26 24.270 2.893 0.481 1.00 4.66 H new ATOM 0 HG LEU C 26 23.082 0.789 0.757 1.00 5.31 H new ATOM 0 HD11 LEU C 26 21.556 1.648 2.605 1.00 7.44 H new ATOM 0 HD12 LEU C 26 23.140 2.459 2.590 1.00 7.44 H new ATOM 0 HD13 LEU C 26 21.712 3.281 1.915 1.00 7.44 H new ATOM 0 HD21 LEU C 26 20.615 0.681 0.690 1.00 5.00 H new ATOM 0 HD22 LEU C 26 20.602 2.231 -0.185 1.00 5.00 H new ATOM 0 HD23 LEU C 26 21.372 0.803 -0.916 1.00 5.00 H new TER 644 LEU C 26