USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 381 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -105:sc= 0.027 (180deg=0) USER MOD Single : A 4 SER OG : rot 59:sc= 0.645 USER MOD Single : A 6 MET CE :methyl -139:sc= 0 (180deg=-0.0129) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.47 K(o=-0.47,f=-1.3) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -2.13 K(o=-2.1,f=-8.4!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -147:sc= -0.238 (180deg=-1.68!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.218 8.717 -17.340 1.00 0.00 N ATOM 2 CA MET A 1 10.553 9.183 -16.986 1.00 0.00 C ATOM 3 C MET A 1 11.163 8.310 -15.895 1.00 0.00 C ATOM 4 O MET A 1 10.448 7.735 -15.075 1.00 0.00 O ATOM 5 CB MET A 1 10.501 10.640 -16.520 1.00 0.00 C ATOM 6 CG MET A 1 11.814 11.383 -16.700 1.00 0.00 C ATOM 7 SD MET A 1 11.581 13.151 -16.968 1.00 0.00 S ATOM 8 CE MET A 1 11.666 13.762 -15.286 1.00 0.00 C ATOM 0 H1 MET A 1 9.253 8.227 -18.256 1.00 0.00 H new ATOM 0 H2 MET A 1 8.874 8.062 -16.610 1.00 0.00 H new ATOM 0 H3 MET A 1 8.573 9.530 -17.407 1.00 0.00 H new ATOM 0 HA MET A 1 11.181 9.115 -17.874 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.719 11.162 -17.072 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.220 10.666 -15.467 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.436 11.232 -15.818 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.354 10.959 -17.547 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.539 14.845 -15.285 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.876 13.303 -14.692 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.636 13.510 -14.856 1.00 0.00 H new ATOM 18 N GLY A 2 12.489 8.214 -15.891 1.00 0.00 N ATOM 19 CA GLY A 2 13.171 7.407 -14.896 1.00 0.00 C ATOM 20 C GLY A 2 13.198 5.936 -15.260 1.00 0.00 C ATOM 21 O GLY A 2 12.425 5.484 -16.105 1.00 0.00 O ATOM 0 H GLY A 2 13.103 8.680 -16.559 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.193 7.768 -14.779 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.677 7.530 -13.932 1.00 0.00 H new ATOM 25 N VAL A 3 14.091 5.186 -14.623 1.00 0.00 N ATOM 26 CA VAL A 3 14.216 3.757 -14.885 1.00 0.00 C ATOM 27 C VAL A 3 13.612 2.936 -13.751 1.00 0.00 C ATOM 28 O VAL A 3 13.725 3.298 -12.580 1.00 0.00 O ATOM 29 CB VAL A 3 15.689 3.348 -15.073 1.00 0.00 C ATOM 30 CG1 VAL A 3 15.789 1.886 -15.481 1.00 0.00 C ATOM 31 CG2 VAL A 3 16.364 4.244 -16.099 1.00 0.00 C ATOM 0 H VAL A 3 14.739 5.544 -13.921 1.00 0.00 H new ATOM 0 HA VAL A 3 13.670 3.555 -15.807 1.00 0.00 H new ATOM 0 HB VAL A 3 16.206 3.471 -14.122 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.837 1.615 -15.609 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.345 1.261 -14.706 1.00 0.00 H new ATOM 0 HG13 VAL A 3 15.257 1.733 -16.420 1.00 0.00 H new ATOM 0 HG21 VAL A 3 17.404 3.941 -16.219 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.848 4.156 -17.055 1.00 0.00 H new ATOM 0 HG23 VAL A 3 16.325 5.279 -15.760 1.00 0.00 H new ATOM 41 N SER A 4 12.971 1.828 -14.108 1.00 0.00 N ATOM 42 CA SER A 4 12.345 0.955 -13.121 1.00 0.00 C ATOM 43 C SER A 4 13.386 0.071 -12.441 1.00 0.00 C ATOM 44 O SER A 4 13.459 -1.131 -12.698 1.00 0.00 O ATOM 45 CB SER A 4 11.274 0.086 -13.783 1.00 0.00 C ATOM 46 OG SER A 4 11.837 -0.737 -14.790 1.00 0.00 O ATOM 0 H SER A 4 12.871 1.513 -15.073 1.00 0.00 H new ATOM 0 HA SER A 4 11.875 1.582 -12.363 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.789 -0.535 -13.030 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.503 0.722 -14.217 1.00 0.00 H new ATOM 0 HG SER A 4 12.528 -1.310 -14.396 1.00 0.00 H new ATOM 52 N VAL A 5 14.190 0.675 -11.571 1.00 0.00 N ATOM 53 CA VAL A 5 15.226 -0.057 -10.853 1.00 0.00 C ATOM 54 C VAL A 5 14.738 -0.490 -9.475 1.00 0.00 C ATOM 55 O VAL A 5 15.532 -0.667 -8.551 1.00 0.00 O ATOM 56 CB VAL A 5 16.502 0.791 -10.691 1.00 0.00 C ATOM 57 CG1 VAL A 5 17.080 1.151 -12.050 1.00 0.00 C ATOM 58 CG2 VAL A 5 16.209 2.043 -9.878 1.00 0.00 C ATOM 0 H VAL A 5 14.143 1.669 -11.347 1.00 0.00 H new ATOM 0 HA VAL A 5 15.459 -0.941 -11.447 1.00 0.00 H new ATOM 0 HB VAL A 5 17.244 0.201 -10.153 1.00 0.00 H new ATOM 0 HG11 VAL A 5 17.981 1.750 -11.915 1.00 0.00 H new ATOM 0 HG12 VAL A 5 17.329 0.239 -12.593 1.00 0.00 H new ATOM 0 HG13 VAL A 5 16.346 1.723 -12.618 1.00 0.00 H new ATOM 0 HG21 VAL A 5 17.121 2.630 -9.773 1.00 0.00 H new ATOM 0 HG22 VAL A 5 15.451 2.638 -10.387 1.00 0.00 H new ATOM 0 HG23 VAL A 5 15.845 1.759 -8.891 1.00 0.00 H new ATOM 68 N MET A 6 13.427 -0.659 -9.344 1.00 0.00 N ATOM 69 CA MET A 6 12.833 -1.073 -8.078 1.00 0.00 C ATOM 70 C MET A 6 13.081 -2.556 -7.820 1.00 0.00 C ATOM 71 O MET A 6 13.118 -2.998 -6.672 1.00 0.00 O ATOM 72 CB MET A 6 11.330 -0.788 -8.077 1.00 0.00 C ATOM 73 CG MET A 6 10.986 0.658 -7.760 1.00 0.00 C ATOM 74 SD MET A 6 9.235 0.892 -7.395 1.00 0.00 S ATOM 75 CE MET A 6 9.168 0.337 -5.693 1.00 0.00 C ATOM 0 H MET A 6 12.756 -0.516 -10.098 1.00 0.00 H new ATOM 0 HA MET A 6 13.305 -0.499 -7.280 1.00 0.00 H new ATOM 0 HB2 MET A 6 10.919 -1.045 -9.053 1.00 0.00 H new ATOM 0 HB3 MET A 6 10.846 -1.437 -7.347 1.00 0.00 H new ATOM 0 HG2 MET A 6 11.578 0.990 -6.907 1.00 0.00 H new ATOM 0 HG3 MET A 6 11.264 1.287 -8.605 1.00 0.00 H new ATOM 0 HE1 MET A 6 8.266 -0.255 -5.539 1.00 0.00 H new ATOM 0 HE2 MET A 6 10.044 -0.273 -5.475 1.00 0.00 H new ATOM 0 HE3 MET A 6 9.153 1.201 -5.029 1.00 0.00 H new ATOM 85 N GLU A 7 13.250 -3.319 -8.896 1.00 0.00 N ATOM 86 CA GLU A 7 13.493 -4.753 -8.784 1.00 0.00 C ATOM 87 C GLU A 7 14.962 -5.077 -9.038 1.00 0.00 C ATOM 88 O GLU A 7 15.564 -5.878 -8.324 1.00 0.00 O ATOM 89 CB GLU A 7 12.612 -5.520 -9.773 1.00 0.00 C ATOM 90 CG GLU A 7 11.166 -5.054 -9.788 1.00 0.00 C ATOM 91 CD GLU A 7 10.321 -5.806 -10.799 1.00 0.00 C ATOM 92 OE1 GLU A 7 10.082 -7.014 -10.589 1.00 0.00 O ATOM 93 OE2 GLU A 7 9.900 -5.188 -11.798 1.00 0.00 O ATOM 0 H GLU A 7 13.223 -2.969 -9.854 1.00 0.00 H new ATOM 0 HA GLU A 7 13.241 -5.061 -7.769 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.029 -5.416 -10.775 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.640 -6.581 -9.525 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.737 -5.182 -8.794 1.00 0.00 H new ATOM 0 HG3 GLU A 7 11.134 -3.988 -10.014 1.00 0.00 H new ATOM 100 N ALA A 8 15.533 -4.447 -10.060 1.00 0.00 N ATOM 101 CA ALA A 8 16.931 -4.667 -10.408 1.00 0.00 C ATOM 102 C ALA A 8 17.836 -4.465 -9.197 1.00 0.00 C ATOM 103 O ALA A 8 18.796 -5.210 -8.997 1.00 0.00 O ATOM 104 CB ALA A 8 17.346 -3.739 -11.540 1.00 0.00 C ATOM 0 H ALA A 8 15.049 -3.780 -10.661 1.00 0.00 H new ATOM 0 HA ALA A 8 17.039 -5.699 -10.742 1.00 0.00 H new ATOM 0 HB1 ALA A 8 18.393 -3.915 -11.789 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.727 -3.934 -12.416 1.00 0.00 H new ATOM 0 HB3 ALA A 8 17.216 -2.703 -11.227 1.00 0.00 H new ATOM 110 N ILE A 9 17.525 -3.453 -8.394 1.00 0.00 N ATOM 111 CA ILE A 9 18.310 -3.154 -7.203 1.00 0.00 C ATOM 112 C ILE A 9 17.798 -3.933 -5.997 1.00 0.00 C ATOM 113 O ILE A 9 18.503 -4.776 -5.443 1.00 0.00 O ATOM 114 CB ILE A 9 18.286 -1.649 -6.876 1.00 0.00 C ATOM 115 CG1 ILE A 9 18.814 -0.839 -8.062 1.00 0.00 C ATOM 116 CG2 ILE A 9 19.107 -1.365 -5.627 1.00 0.00 C ATOM 117 CD1 ILE A 9 18.718 0.657 -7.863 1.00 0.00 C ATOM 0 H ILE A 9 16.735 -2.826 -8.547 1.00 0.00 H new ATOM 0 HA ILE A 9 19.336 -3.455 -7.418 1.00 0.00 H new ATOM 0 HB ILE A 9 17.255 -1.350 -6.685 1.00 0.00 H new ATOM 0 HG12 ILE A 9 19.855 -1.108 -8.240 1.00 0.00 H new ATOM 0 HG13 ILE A 9 18.256 -1.115 -8.957 1.00 0.00 H new ATOM 0 HG21 ILE A 9 19.080 -0.297 -5.409 1.00 0.00 H new ATOM 0 HG22 ILE A 9 18.691 -1.918 -4.785 1.00 0.00 H new ATOM 0 HG23 ILE A 9 20.139 -1.676 -5.791 1.00 0.00 H new ATOM 0 HD11 ILE A 9 19.110 1.167 -8.743 1.00 0.00 H new ATOM 0 HD12 ILE A 9 17.675 0.938 -7.715 1.00 0.00 H new ATOM 0 HD13 ILE A 9 19.299 0.946 -6.987 1.00 0.00 H new ATOM 129 N LYS A 10 16.564 -3.646 -5.595 1.00 0.00 N ATOM 130 CA LYS A 10 15.954 -4.321 -4.455 1.00 0.00 C ATOM 131 C LYS A 10 15.469 -5.714 -4.844 1.00 0.00 C ATOM 132 O LYS A 10 14.341 -5.882 -5.306 1.00 0.00 O ATOM 133 CB LYS A 10 14.785 -3.495 -3.914 1.00 0.00 C ATOM 134 CG LYS A 10 14.542 -3.687 -2.427 1.00 0.00 C ATOM 135 CD LYS A 10 13.820 -2.495 -1.821 1.00 0.00 C ATOM 136 CE LYS A 10 14.197 -2.298 -0.361 1.00 0.00 C ATOM 137 NZ LYS A 10 13.106 -1.638 0.409 1.00 0.00 N ATOM 0 H LYS A 10 15.967 -2.950 -6.042 1.00 0.00 H new ATOM 0 HA LYS A 10 16.710 -4.423 -3.677 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.976 -2.440 -4.109 1.00 0.00 H new ATOM 0 HB3 LYS A 10 13.880 -3.762 -4.459 1.00 0.00 H new ATOM 0 HG2 LYS A 10 13.953 -4.590 -2.267 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.494 -3.834 -1.918 1.00 0.00 H new ATOM 0 HD2 LYS A 10 14.064 -1.595 -2.385 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.743 -2.640 -1.903 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.426 -3.264 0.089 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.103 -1.695 -0.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.401 -1.522 1.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.905 -0.705 -0.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.249 -2.226 0.370 1.00 0.00 H new ATOM 151 N GLU A 11 16.329 -6.710 -4.652 1.00 0.00 N ATOM 152 CA GLU A 11 15.986 -8.088 -4.983 1.00 0.00 C ATOM 153 C GLU A 11 15.877 -8.939 -3.721 1.00 0.00 C ATOM 154 O GLU A 11 15.123 -9.911 -3.677 1.00 0.00 O ATOM 155 CB GLU A 11 17.034 -8.686 -5.924 1.00 0.00 C ATOM 156 CG GLU A 11 16.491 -9.788 -6.818 1.00 0.00 C ATOM 157 CD GLU A 11 17.540 -10.344 -7.761 1.00 0.00 C ATOM 158 OE1 GLU A 11 18.556 -10.878 -7.268 1.00 0.00 O ATOM 159 OE2 GLU A 11 17.346 -10.246 -8.990 1.00 0.00 O ATOM 0 H GLU A 11 17.267 -6.588 -4.270 1.00 0.00 H new ATOM 0 HA GLU A 11 15.018 -8.084 -5.484 1.00 0.00 H new ATOM 0 HB2 GLU A 11 17.444 -7.892 -6.548 1.00 0.00 H new ATOM 0 HB3 GLU A 11 17.858 -9.083 -5.331 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.101 -10.595 -6.198 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.654 -9.400 -7.399 1.00 0.00 H new ATOM 166 N VAL A 12 16.635 -8.566 -2.695 1.00 0.00 N ATOM 167 CA VAL A 12 16.624 -9.294 -1.431 1.00 0.00 C ATOM 168 C VAL A 12 15.614 -8.693 -0.460 1.00 0.00 C ATOM 169 O VAL A 12 15.209 -7.539 -0.603 1.00 0.00 O ATOM 170 CB VAL A 12 18.016 -9.295 -0.772 1.00 0.00 C ATOM 171 CG1 VAL A 12 19.049 -9.905 -1.707 1.00 0.00 C ATOM 172 CG2 VAL A 12 18.416 -7.884 -0.370 1.00 0.00 C ATOM 0 H VAL A 12 17.265 -7.764 -2.714 1.00 0.00 H new ATOM 0 HA VAL A 12 16.338 -10.321 -1.659 1.00 0.00 H new ATOM 0 HB VAL A 12 17.972 -9.906 0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.026 -9.897 -1.224 1.00 0.00 H new ATOM 0 HG12 VAL A 12 18.768 -10.932 -1.940 1.00 0.00 H new ATOM 0 HG13 VAL A 12 19.094 -9.324 -2.628 1.00 0.00 H new ATOM 0 HG21 VAL A 12 19.402 -7.904 0.094 1.00 0.00 H new ATOM 0 HG22 VAL A 12 18.444 -7.248 -1.255 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.689 -7.488 0.339 1.00 0.00 H new ATOM 182 N LYS A 13 15.211 -9.482 0.530 1.00 0.00 N ATOM 183 CA LYS A 13 14.250 -9.029 1.528 1.00 0.00 C ATOM 184 C LYS A 13 14.902 -8.922 2.902 1.00 0.00 C ATOM 185 O LYS A 13 14.365 -8.281 3.807 1.00 0.00 O ATOM 186 CB LYS A 13 13.058 -9.988 1.590 1.00 0.00 C ATOM 187 CG LYS A 13 13.457 -11.453 1.610 1.00 0.00 C ATOM 188 CD LYS A 13 13.545 -12.026 0.206 1.00 0.00 C ATOM 189 CE LYS A 13 14.578 -13.140 0.121 1.00 0.00 C ATOM 190 NZ LYS A 13 14.277 -14.093 -0.982 1.00 0.00 N ATOM 0 H LYS A 13 15.536 -10.440 0.663 1.00 0.00 H new ATOM 0 HA LYS A 13 13.898 -8.040 1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.471 -9.768 2.482 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.412 -9.808 0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.420 -11.562 2.109 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.730 -12.021 2.191 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.570 -12.410 -0.093 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.805 -11.233 -0.496 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.567 -12.707 -0.033 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.610 -13.679 1.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.004 -14.837 -1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.345 -14.525 -0.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.272 -13.584 -1.889 1.00 0.00 H new ATOM 204 N LEU A 14 16.062 -9.551 3.052 1.00 0.00 N ATOM 205 CA LEU A 14 16.789 -9.524 4.317 1.00 0.00 C ATOM 206 C LEU A 14 17.225 -8.104 4.665 1.00 0.00 C ATOM 207 O LEU A 14 16.674 -7.480 5.571 1.00 0.00 O ATOM 208 CB LEU A 14 18.011 -10.442 4.245 1.00 0.00 C ATOM 209 CG LEU A 14 17.721 -11.935 4.090 1.00 0.00 C ATOM 210 CD1 LEU A 14 19.016 -12.733 4.086 1.00 0.00 C ATOM 211 CD2 LEU A 14 16.799 -12.417 5.200 1.00 0.00 C ATOM 0 H LEU A 14 16.520 -10.086 2.314 1.00 0.00 H new ATOM 0 HA LEU A 14 16.120 -9.881 5.100 1.00 0.00 H new ATOM 0 HB2 LEU A 14 18.631 -10.124 3.407 1.00 0.00 H new ATOM 0 HB3 LEU A 14 18.602 -10.299 5.150 1.00 0.00 H new ATOM 0 HG LEU A 14 17.219 -12.091 3.135 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.790 -13.793 3.975 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.642 -12.407 3.256 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.546 -12.572 5.025 1.00 0.00 H new ATOM 0 HD21 LEU A 14 16.603 -13.482 5.074 1.00 0.00 H new ATOM 0 HD22 LEU A 14 17.274 -12.247 6.167 1.00 0.00 H new ATOM 0 HD23 LEU A 14 15.859 -11.868 5.156 1.00 0.00 H new ATOM 223 N ALA A 15 18.215 -7.600 3.937 1.00 0.00 N ATOM 224 CA ALA A 15 18.722 -6.252 4.166 1.00 0.00 C ATOM 225 C ALA A 15 19.178 -6.075 5.610 1.00 0.00 C ATOM 226 O ALA A 15 19.195 -4.961 6.132 1.00 0.00 O ATOM 227 CB ALA A 15 17.659 -5.222 3.816 1.00 0.00 C ATOM 0 H ALA A 15 18.682 -8.104 3.184 1.00 0.00 H new ATOM 0 HA ALA A 15 19.586 -6.101 3.519 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.051 -4.220 3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.384 -5.325 2.766 1.00 0.00 H new ATOM 0 HB3 ALA A 15 16.779 -5.381 4.439 1.00 0.00 H new ATOM 233 N GLU A 16 19.544 -7.181 6.250 1.00 0.00 N ATOM 234 CA GLU A 16 19.998 -7.146 7.636 1.00 0.00 C ATOM 235 C GLU A 16 21.434 -6.638 7.725 1.00 0.00 C ATOM 236 O GLU A 16 21.828 -6.031 8.721 1.00 0.00 O ATOM 237 CB GLU A 16 19.899 -8.538 8.264 1.00 0.00 C ATOM 238 CG GLU A 16 18.470 -9.025 8.440 1.00 0.00 C ATOM 239 CD GLU A 16 18.316 -9.967 9.618 1.00 0.00 C ATOM 240 OE1 GLU A 16 18.105 -9.475 10.746 1.00 0.00 O ATOM 241 OE2 GLU A 16 18.407 -11.195 9.412 1.00 0.00 O ATOM 0 H GLU A 16 19.535 -8.111 5.832 1.00 0.00 H new ATOM 0 HA GLU A 16 19.353 -6.460 8.185 1.00 0.00 H new ATOM 0 HB2 GLU A 16 20.442 -9.248 7.641 1.00 0.00 H new ATOM 0 HB3 GLU A 16 20.392 -8.525 9.236 1.00 0.00 H new ATOM 0 HG2 GLU A 16 17.812 -8.167 8.577 1.00 0.00 H new ATOM 0 HG3 GLU A 16 18.148 -9.531 7.530 1.00 0.00 H new ATOM 248 N GLU A 17 22.212 -6.891 6.677 1.00 0.00 N ATOM 249 CA GLU A 17 23.604 -6.460 6.638 1.00 0.00 C ATOM 250 C GLU A 17 23.713 -4.951 6.838 1.00 0.00 C ATOM 251 O GLU A 17 24.733 -4.450 7.310 1.00 0.00 O ATOM 252 CB GLU A 17 24.247 -6.857 5.307 1.00 0.00 C ATOM 253 CG GLU A 17 25.755 -7.028 5.386 1.00 0.00 C ATOM 254 CD GLU A 17 26.160 -8.367 5.970 1.00 0.00 C ATOM 255 OE1 GLU A 17 26.280 -8.464 7.209 1.00 0.00 O ATOM 256 OE2 GLU A 17 26.357 -9.320 5.186 1.00 0.00 O ATOM 0 H GLU A 17 21.902 -7.392 5.844 1.00 0.00 H new ATOM 0 HA GLU A 17 24.134 -6.956 7.452 1.00 0.00 H new ATOM 0 HB2 GLU A 17 23.802 -7.790 4.962 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.015 -6.098 4.560 1.00 0.00 H new ATOM 0 HG2 GLU A 17 26.181 -6.927 4.388 1.00 0.00 H new ATOM 0 HG3 GLU A 17 26.176 -6.228 5.995 1.00 0.00 H new ATOM 263 N GLN A 18 22.654 -4.234 6.475 1.00 0.00 N ATOM 264 CA GLN A 18 22.631 -2.783 6.613 1.00 0.00 C ATOM 265 C GLN A 18 22.709 -2.375 8.080 1.00 0.00 C ATOM 266 O GLN A 18 23.231 -1.311 8.412 1.00 0.00 O ATOM 267 CB GLN A 18 21.364 -2.209 5.978 1.00 0.00 C ATOM 268 CG GLN A 18 21.448 -0.719 5.690 1.00 0.00 C ATOM 269 CD GLN A 18 22.651 -0.355 4.843 1.00 0.00 C ATOM 270 OE1 GLN A 18 23.153 -1.174 4.073 1.00 0.00 O ATOM 271 NE2 GLN A 18 23.121 0.880 4.980 1.00 0.00 N ATOM 0 H GLN A 18 21.801 -4.634 6.083 1.00 0.00 H new ATOM 0 HA GLN A 18 23.502 -2.380 6.096 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.162 -2.739 5.047 1.00 0.00 H new ATOM 0 HB3 GLN A 18 20.519 -2.395 6.641 1.00 0.00 H new ATOM 0 HG2 GLN A 18 20.539 -0.400 5.180 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.493 -0.173 6.632 1.00 0.00 H new ATOM 0 HE21 GLN A 18 22.674 1.527 5.630 1.00 0.00 H new ATOM 0 HE22 GLN A 18 23.929 1.182 4.435 1.00 0.00 H new ATOM 280 N ALA A 19 22.184 -3.227 8.955 1.00 0.00 N ATOM 281 CA ALA A 19 22.196 -2.955 10.387 1.00 0.00 C ATOM 282 C ALA A 19 23.570 -3.233 10.987 1.00 0.00 C ATOM 283 O ALA A 19 24.154 -2.375 11.650 1.00 0.00 O ATOM 284 CB ALA A 19 21.132 -3.786 11.090 1.00 0.00 C ATOM 0 H ALA A 19 21.745 -4.111 8.697 1.00 0.00 H new ATOM 0 HA ALA A 19 21.972 -1.898 10.534 1.00 0.00 H new ATOM 0 HB1 ALA A 19 21.152 -3.573 12.159 1.00 0.00 H new ATOM 0 HB2 ALA A 19 20.150 -3.535 10.688 1.00 0.00 H new ATOM 0 HB3 ALA A 19 21.331 -4.845 10.927 1.00 0.00 H new ATOM 290 N VAL A 20 24.081 -4.437 10.753 1.00 0.00 N ATOM 291 CA VAL A 20 25.386 -4.828 11.270 1.00 0.00 C ATOM 292 C VAL A 20 26.493 -3.957 10.685 1.00 0.00 C ATOM 293 O VAL A 20 27.479 -3.653 11.356 1.00 0.00 O ATOM 294 CB VAL A 20 25.694 -6.305 10.961 1.00 0.00 C ATOM 295 CG1 VAL A 20 24.684 -7.215 11.644 1.00 0.00 C ATOM 296 CG2 VAL A 20 25.708 -6.543 9.459 1.00 0.00 C ATOM 0 H VAL A 20 23.610 -5.159 10.208 1.00 0.00 H new ATOM 0 HA VAL A 20 25.351 -4.690 12.351 1.00 0.00 H new ATOM 0 HB VAL A 20 26.683 -6.542 11.352 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.917 -8.255 11.414 1.00 0.00 H new ATOM 0 HG12 VAL A 20 24.728 -7.063 12.722 1.00 0.00 H new ATOM 0 HG13 VAL A 20 23.682 -6.980 11.285 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.927 -7.592 9.259 1.00 0.00 H new ATOM 0 HG22 VAL A 20 24.734 -6.290 9.041 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.473 -5.918 8.999 1.00 0.00 H new ATOM 306 N LYS A 21 26.322 -3.558 9.430 1.00 0.00 N ATOM 307 CA LYS A 21 27.304 -2.719 8.753 1.00 0.00 C ATOM 308 C LYS A 21 27.202 -1.273 9.225 1.00 0.00 C ATOM 309 O LYS A 21 28.188 -0.536 9.213 1.00 0.00 O ATOM 310 CB LYS A 21 27.104 -2.787 7.237 1.00 0.00 C ATOM 311 CG LYS A 21 28.287 -2.260 6.443 1.00 0.00 C ATOM 312 CD LYS A 21 27.954 -2.128 4.967 1.00 0.00 C ATOM 313 CE LYS A 21 28.136 -3.449 4.234 1.00 0.00 C ATOM 314 NZ LYS A 21 29.544 -3.649 3.793 1.00 0.00 N ATOM 0 H LYS A 21 25.512 -3.802 8.860 1.00 0.00 H new ATOM 0 HA LYS A 21 28.297 -3.094 9.000 1.00 0.00 H new ATOM 0 HB2 LYS A 21 26.916 -3.822 6.950 1.00 0.00 H new ATOM 0 HB3 LYS A 21 26.215 -2.216 6.970 1.00 0.00 H new ATOM 0 HG2 LYS A 21 28.587 -1.289 6.837 1.00 0.00 H new ATOM 0 HG3 LYS A 21 29.137 -2.931 6.566 1.00 0.00 H new ATOM 0 HD2 LYS A 21 26.925 -1.787 4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 21 28.593 -1.369 4.515 1.00 0.00 H new ATOM 0 HE2 LYS A 21 27.840 -4.270 4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 21 27.476 -3.477 3.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 29.627 -4.560 3.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 29.819 -2.879 3.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 30.171 -3.648 4.623 1.00 0.00 H new ATOM 328 N GLU A 22 26.005 -0.873 9.642 1.00 0.00 N ATOM 329 CA GLU A 22 25.776 0.486 10.119 1.00 0.00 C ATOM 330 C GLU A 22 26.299 0.657 11.542 1.00 0.00 C ATOM 331 O GLU A 22 27.045 1.593 11.832 1.00 0.00 O ATOM 332 CB GLU A 22 24.285 0.824 10.067 1.00 0.00 C ATOM 333 CG GLU A 22 23.952 2.195 10.632 1.00 0.00 C ATOM 334 CD GLU A 22 22.541 2.637 10.297 1.00 0.00 C ATOM 335 OE1 GLU A 22 22.045 2.264 9.213 1.00 0.00 O ATOM 336 OE2 GLU A 22 21.933 3.356 11.117 1.00 0.00 O ATOM 0 H GLU A 22 25.179 -1.471 9.659 1.00 0.00 H new ATOM 0 HA GLU A 22 26.318 1.170 9.466 1.00 0.00 H new ATOM 0 HB2 GLU A 22 23.946 0.774 9.032 1.00 0.00 H new ATOM 0 HB3 GLU A 22 23.730 0.067 10.621 1.00 0.00 H new ATOM 0 HG2 GLU A 22 24.076 2.177 11.715 1.00 0.00 H new ATOM 0 HG3 GLU A 22 24.660 2.926 10.242 1.00 0.00 H new ATOM 343 N ILE A 23 25.901 -0.252 12.426 1.00 0.00 N ATOM 344 CA ILE A 23 26.329 -0.202 13.818 1.00 0.00 C ATOM 345 C ILE A 23 27.845 -0.320 13.932 1.00 0.00 C ATOM 346 O ILE A 23 28.459 0.274 14.818 1.00 0.00 O ATOM 347 CB ILE A 23 25.674 -1.321 14.649 1.00 0.00 C ATOM 348 CG1 ILE A 23 26.063 -2.692 14.093 1.00 0.00 C ATOM 349 CG2 ILE A 23 24.162 -1.157 14.660 1.00 0.00 C ATOM 350 CD1 ILE A 23 27.253 -3.313 14.792 1.00 0.00 C ATOM 0 H ILE A 23 25.283 -1.032 12.203 1.00 0.00 H new ATOM 0 HA ILE A 23 26.012 0.764 14.211 1.00 0.00 H new ATOM 0 HB ILE A 23 26.034 -1.250 15.675 1.00 0.00 H new ATOM 0 HG12 ILE A 23 25.210 -3.365 14.179 1.00 0.00 H new ATOM 0 HG13 ILE A 23 26.286 -2.594 13.031 1.00 0.00 H new ATOM 0 HG21 ILE A 23 23.714 -1.955 15.251 1.00 0.00 H new ATOM 0 HG22 ILE A 23 23.904 -0.193 15.097 1.00 0.00 H new ATOM 0 HG23 ILE A 23 23.783 -1.205 13.639 1.00 0.00 H new ATOM 0 HD11 ILE A 23 27.472 -4.283 14.346 1.00 0.00 H new ATOM 0 HD12 ILE A 23 28.119 -2.660 14.684 1.00 0.00 H new ATOM 0 HD13 ILE A 23 27.026 -3.443 15.850 1.00 0.00 H new ATOM 362 N GLU A 24 28.443 -1.089 13.027 1.00 0.00 N ATOM 363 CA GLU A 24 29.888 -1.284 13.026 1.00 0.00 C ATOM 364 C GLU A 24 30.609 -0.002 12.620 1.00 0.00 C ATOM 365 O GLU A 24 31.568 0.414 13.269 1.00 0.00 O ATOM 366 CB GLU A 24 30.271 -2.420 12.075 1.00 0.00 C ATOM 367 CG GLU A 24 31.723 -2.851 12.196 1.00 0.00 C ATOM 368 CD GLU A 24 31.926 -3.930 13.242 1.00 0.00 C ATOM 369 OE1 GLU A 24 31.609 -3.678 14.423 1.00 0.00 O ATOM 370 OE2 GLU A 24 32.401 -5.026 12.879 1.00 0.00 O ATOM 0 H GLU A 24 27.949 -1.587 12.286 1.00 0.00 H new ATOM 0 HA GLU A 24 30.194 -1.548 14.038 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.628 -3.278 12.270 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.079 -2.105 11.050 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.071 -3.217 11.230 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.335 -1.985 12.449 1.00 0.00 H new ATOM 377 N GLU A 25 30.140 0.619 11.542 1.00 0.00 N ATOM 378 CA GLU A 25 30.741 1.852 11.049 1.00 0.00 C ATOM 379 C GLU A 25 30.795 2.909 12.149 1.00 0.00 C ATOM 380 O GLU A 25 31.664 3.780 12.145 1.00 0.00 O ATOM 381 CB GLU A 25 29.953 2.387 9.852 1.00 0.00 C ATOM 382 CG GLU A 25 30.716 3.413 9.030 1.00 0.00 C ATOM 383 CD GLU A 25 31.941 2.826 8.356 1.00 0.00 C ATOM 384 OE1 GLU A 25 31.797 1.806 7.649 1.00 0.00 O ATOM 385 OE2 GLU A 25 33.043 3.386 8.534 1.00 0.00 O ATOM 0 H GLU A 25 29.346 0.288 10.994 1.00 0.00 H new ATOM 0 HA GLU A 25 31.760 1.628 10.733 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.675 1.552 9.208 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.026 2.836 10.209 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.054 3.831 8.272 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.021 4.237 9.676 1.00 0.00 H new ATOM 392 N ALA A 26 29.859 2.824 13.089 1.00 0.00 N ATOM 393 CA ALA A 26 29.800 3.771 14.196 1.00 0.00 C ATOM 394 C ALA A 26 30.858 3.453 15.247 1.00 0.00 C ATOM 395 O ALA A 26 31.463 4.355 15.827 1.00 0.00 O ATOM 396 CB ALA A 26 28.413 3.766 14.821 1.00 0.00 C ATOM 0 H ALA A 26 29.131 2.109 13.106 1.00 0.00 H new ATOM 0 HA ALA A 26 30.005 4.766 13.802 1.00 0.00 H new ATOM 0 HB1 ALA A 26 28.383 4.478 15.646 1.00 0.00 H new ATOM 0 HB2 ALA A 26 27.675 4.049 14.071 1.00 0.00 H new ATOM 0 HB3 ALA A 26 28.186 2.768 15.195 1.00 0.00 H new ATOM 402 N LYS A 27 31.077 2.165 15.489 1.00 0.00 N ATOM 403 CA LYS A 27 32.062 1.727 16.470 1.00 0.00 C ATOM 404 C LYS A 27 33.475 1.820 15.902 1.00 0.00 C ATOM 405 O LYS A 27 34.445 1.954 16.646 1.00 0.00 O ATOM 406 CB LYS A 27 31.772 0.290 16.909 1.00 0.00 C ATOM 407 CG LYS A 27 30.700 0.185 17.980 1.00 0.00 C ATOM 408 CD LYS A 27 30.901 -1.043 18.852 1.00 0.00 C ATOM 409 CE LYS A 27 31.842 -0.756 20.012 1.00 0.00 C ATOM 410 NZ LYS A 27 31.634 -1.704 21.142 1.00 0.00 N ATOM 0 H LYS A 27 30.585 1.406 15.018 1.00 0.00 H new ATOM 0 HA LYS A 27 31.993 2.386 17.335 1.00 0.00 H new ATOM 0 HB2 LYS A 27 31.463 -0.291 16.040 1.00 0.00 H new ATOM 0 HB3 LYS A 27 32.692 -0.159 17.283 1.00 0.00 H new ATOM 0 HG2 LYS A 27 30.717 1.080 18.602 1.00 0.00 H new ATOM 0 HG3 LYS A 27 29.718 0.142 17.510 1.00 0.00 H new ATOM 0 HD2 LYS A 27 29.938 -1.378 19.238 1.00 0.00 H new ATOM 0 HD3 LYS A 27 31.303 -1.857 18.249 1.00 0.00 H new ATOM 0 HE2 LYS A 27 32.874 -0.822 19.668 1.00 0.00 H new ATOM 0 HE3 LYS A 27 31.687 0.265 20.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 32.294 -1.476 21.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 30.656 -1.623 21.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 31.806 -2.676 20.816 1.00 0.00 H new ATOM 424 N ASN A 28 33.582 1.751 14.579 1.00 0.00 N ATOM 425 CA ASN A 28 34.876 1.828 13.912 1.00 0.00 C ATOM 426 C ASN A 28 35.526 3.190 14.142 1.00 0.00 C ATOM 427 O ASN A 28 36.747 3.326 14.067 1.00 0.00 O ATOM 428 CB ASN A 28 34.715 1.575 12.412 1.00 0.00 C ATOM 429 CG ASN A 28 34.202 0.179 12.113 1.00 0.00 C ATOM 430 OD1 ASN A 28 33.261 0.004 11.339 1.00 0.00 O ATOM 431 ND2 ASN A 28 34.820 -0.823 12.728 1.00 0.00 N ATOM 0 H ASN A 28 32.788 1.642 13.948 1.00 0.00 H new ATOM 0 HA ASN A 28 35.522 1.060 14.336 1.00 0.00 H new ATOM 0 HB2 ASN A 28 34.026 2.309 11.994 1.00 0.00 H new ATOM 0 HB3 ASN A 28 35.675 1.720 11.917 1.00 0.00 H new ATOM 0 HD21 ASN A 28 34.519 -1.784 12.567 1.00 0.00 H new ATOM 0 HD22 ASN A 28 35.596 -0.631 13.362 1.00 0.00 H new ATOM 438 N ARG A 29 34.701 4.193 14.423 1.00 0.00 N ATOM 439 CA ARG A 29 35.194 5.543 14.664 1.00 0.00 C ATOM 440 C ARG A 29 36.266 5.545 15.750 1.00 0.00 C ATOM 441 O ARG A 29 37.163 6.387 15.749 1.00 0.00 O ATOM 442 CB ARG A 29 34.043 6.466 15.068 1.00 0.00 C ATOM 443 CG ARG A 29 33.557 6.246 16.491 1.00 0.00 C ATOM 444 CD ARG A 29 34.217 7.212 17.461 1.00 0.00 C ATOM 445 NE ARG A 29 33.452 8.447 17.611 1.00 0.00 N ATOM 446 CZ ARG A 29 33.878 9.496 18.304 1.00 0.00 C ATOM 447 NH1 ARG A 29 35.057 9.461 18.909 1.00 0.00 N ATOM 448 NH2 ARG A 29 33.123 10.584 18.394 1.00 0.00 N ATOM 0 H ARG A 29 33.688 4.096 14.489 1.00 0.00 H new ATOM 0 HA ARG A 29 35.637 5.910 13.738 1.00 0.00 H new ATOM 0 HB2 ARG A 29 34.364 7.502 14.959 1.00 0.00 H new ATOM 0 HB3 ARG A 29 33.210 6.316 14.381 1.00 0.00 H new ATOM 0 HG2 ARG A 29 32.475 6.372 16.530 1.00 0.00 H new ATOM 0 HG3 ARG A 29 33.770 5.221 16.795 1.00 0.00 H new ATOM 0 HD2 ARG A 29 34.324 6.732 18.434 1.00 0.00 H new ATOM 0 HD3 ARG A 29 35.221 7.448 17.110 1.00 0.00 H new ATOM 0 HE ARG A 29 32.540 8.507 17.158 1.00 0.00 H new ATOM 0 HH11 ARG A 29 35.640 8.626 18.843 1.00 0.00 H new ATOM 0 HH12 ARG A 29 35.382 10.269 19.441 1.00 0.00 H new ATOM 0 HH21 ARG A 29 32.215 10.614 17.931 1.00 0.00 H new ATOM 0 HH22 ARG A 29 33.451 11.390 18.927 1.00 0.00 H new ATOM 462 N ALA A 30 36.166 4.596 16.675 1.00 0.00 N ATOM 463 CA ALA A 30 37.127 4.487 17.765 1.00 0.00 C ATOM 464 C ALA A 30 38.485 4.016 17.255 1.00 0.00 C ATOM 465 O ALA A 30 39.526 4.420 17.772 1.00 0.00 O ATOM 466 CB ALA A 30 36.605 3.540 18.836 1.00 0.00 C ATOM 0 H ALA A 30 35.429 3.891 16.691 1.00 0.00 H new ATOM 0 HA ALA A 30 37.257 5.477 18.203 1.00 0.00 H new ATOM 0 HB1 ALA A 30 37.333 3.468 19.644 1.00 0.00 H new ATOM 0 HB2 ALA A 30 35.662 3.920 19.230 1.00 0.00 H new ATOM 0 HB3 ALA A 30 36.445 2.553 18.402 1.00 0.00 H new ATOM 472 N GLU A 31 38.465 3.159 16.239 1.00 0.00 N ATOM 473 CA GLU A 31 39.696 2.632 15.661 1.00 0.00 C ATOM 474 C GLU A 31 40.358 3.667 14.756 1.00 0.00 C ATOM 475 O GLU A 31 41.576 3.664 14.581 1.00 0.00 O ATOM 476 CB GLU A 31 39.408 1.355 14.869 1.00 0.00 C ATOM 477 CG GLU A 31 39.554 0.084 15.689 1.00 0.00 C ATOM 478 CD GLU A 31 39.621 -1.162 14.827 1.00 0.00 C ATOM 479 OE1 GLU A 31 40.232 -1.099 13.740 1.00 0.00 O ATOM 480 OE2 GLU A 31 39.063 -2.199 15.242 1.00 0.00 O ATOM 0 H GLU A 31 37.611 2.815 15.800 1.00 0.00 H new ATOM 0 HA GLU A 31 40.380 2.398 16.477 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.395 1.406 14.470 1.00 0.00 H new ATOM 0 HB3 GLU A 31 40.084 1.306 14.016 1.00 0.00 H new ATOM 0 HG2 GLU A 31 40.456 0.150 16.297 1.00 0.00 H new ATOM 0 HG3 GLU A 31 38.712 0.001 16.376 1.00 0.00 H new ATOM 487 N GLN A 32 39.546 4.549 14.182 1.00 0.00 N ATOM 488 CA GLN A 32 40.052 5.588 13.294 1.00 0.00 C ATOM 489 C GLN A 32 40.973 6.545 14.044 1.00 0.00 C ATOM 490 O GLN A 32 41.856 7.165 13.451 1.00 0.00 O ATOM 491 CB GLN A 32 38.892 6.364 12.668 1.00 0.00 C ATOM 492 CG GLN A 32 39.337 7.447 11.698 1.00 0.00 C ATOM 493 CD GLN A 32 38.170 8.157 11.041 1.00 0.00 C ATOM 494 OE1 GLN A 32 37.705 7.756 9.974 1.00 0.00 O ATOM 495 NE2 GLN A 32 37.689 9.219 11.677 1.00 0.00 N ATOM 0 H GLN A 32 38.535 4.564 14.316 1.00 0.00 H new ATOM 0 HA GLN A 32 40.626 5.106 12.503 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.239 5.665 12.145 1.00 0.00 H new ATOM 0 HB3 GLN A 32 38.300 6.820 13.462 1.00 0.00 H new ATOM 0 HG2 GLN A 32 39.949 8.176 12.229 1.00 0.00 H new ATOM 0 HG3 GLN A 32 39.967 7.003 10.928 1.00 0.00 H new ATOM 0 HE21 GLN A 32 38.105 9.517 12.560 1.00 0.00 H new ATOM 0 HE22 GLN A 32 36.904 9.737 11.283 1.00 0.00 H new ATOM 504 N ILE A 33 40.761 6.660 15.351 1.00 0.00 N ATOM 505 CA ILE A 33 41.572 7.540 16.182 1.00 0.00 C ATOM 506 C ILE A 33 42.830 6.830 16.671 1.00 0.00 C ATOM 507 O ILE A 33 43.939 7.349 16.544 1.00 0.00 O ATOM 508 CB ILE A 33 40.780 8.054 17.399 1.00 0.00 C ATOM 509 CG1 ILE A 33 39.505 8.765 16.941 1.00 0.00 C ATOM 510 CG2 ILE A 33 41.642 8.987 18.236 1.00 0.00 C ATOM 511 CD1 ILE A 33 38.580 9.139 18.079 1.00 0.00 C ATOM 0 H ILE A 33 40.034 6.154 15.857 1.00 0.00 H new ATOM 0 HA ILE A 33 41.856 8.388 15.559 1.00 0.00 H new ATOM 0 HB ILE A 33 40.497 7.202 18.016 1.00 0.00 H new ATOM 0 HG12 ILE A 33 39.778 9.667 16.394 1.00 0.00 H new ATOM 0 HG13 ILE A 33 38.969 8.120 16.245 1.00 0.00 H new ATOM 0 HG21 ILE A 33 41.068 9.342 19.092 1.00 0.00 H new ATOM 0 HG22 ILE A 33 42.524 8.451 18.587 1.00 0.00 H new ATOM 0 HG23 ILE A 33 41.952 9.838 17.629 1.00 0.00 H new ATOM 0 HD11 ILE A 33 37.697 9.639 17.681 1.00 0.00 H new ATOM 0 HD12 ILE A 33 38.277 8.238 18.613 1.00 0.00 H new ATOM 0 HD13 ILE A 33 39.099 9.809 18.764 1.00 0.00 H new ATOM 523 N LYS A 34 42.650 5.638 17.230 1.00 0.00 N ATOM 524 CA LYS A 34 43.769 4.853 17.736 1.00 0.00 C ATOM 525 C LYS A 34 44.689 4.421 16.599 1.00 0.00 C ATOM 526 O LYS A 34 45.882 4.198 16.804 1.00 0.00 O ATOM 527 CB LYS A 34 43.257 3.621 18.487 1.00 0.00 C ATOM 528 CG LYS A 34 44.360 2.672 18.923 1.00 0.00 C ATOM 529 CD LYS A 34 43.806 1.504 19.722 1.00 0.00 C ATOM 530 CE LYS A 34 43.388 1.932 21.120 1.00 0.00 C ATOM 531 NZ LYS A 34 42.715 0.829 21.860 1.00 0.00 N ATOM 0 H LYS A 34 41.739 5.194 17.344 1.00 0.00 H new ATOM 0 HA LYS A 34 44.338 5.480 18.423 1.00 0.00 H new ATOM 0 HB2 LYS A 34 42.701 3.947 19.366 1.00 0.00 H new ATOM 0 HB3 LYS A 34 42.557 3.082 17.849 1.00 0.00 H new ATOM 0 HG2 LYS A 34 44.887 2.297 18.045 1.00 0.00 H new ATOM 0 HG3 LYS A 34 45.090 3.213 19.526 1.00 0.00 H new ATOM 0 HD2 LYS A 34 42.949 1.078 19.199 1.00 0.00 H new ATOM 0 HD3 LYS A 34 44.559 0.719 19.791 1.00 0.00 H new ATOM 0 HE2 LYS A 34 44.266 2.260 21.677 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.715 2.787 21.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 42.446 1.161 22.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 41.863 0.532 21.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.365 0.022 21.947 1.00 0.00 H new ATOM 545 N ALA A 35 44.128 4.308 15.400 1.00 0.00 N ATOM 546 CA ALA A 35 44.899 3.907 14.230 1.00 0.00 C ATOM 547 C ALA A 35 46.113 4.810 14.037 1.00 0.00 C ATOM 548 O ALA A 35 47.172 4.356 13.605 1.00 0.00 O ATOM 549 CB ALA A 35 44.022 3.927 12.987 1.00 0.00 C ATOM 0 H ALA A 35 43.142 4.489 15.213 1.00 0.00 H new ATOM 0 HA ALA A 35 45.257 2.890 14.393 1.00 0.00 H new ATOM 0 HB1 ALA A 35 44.611 3.625 12.121 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.189 3.236 13.118 1.00 0.00 H new ATOM 0 HB3 ALA A 35 43.636 4.934 12.830 1.00 0.00 H new ATOM 555 N GLU A 36 45.951 6.089 14.360 1.00 0.00 N ATOM 556 CA GLU A 36 47.034 7.055 14.220 1.00 0.00 C ATOM 557 C GLU A 36 47.990 6.976 15.407 1.00 0.00 C ATOM 558 O GLU A 36 49.205 7.094 15.248 1.00 0.00 O ATOM 559 CB GLU A 36 46.471 8.472 14.099 1.00 0.00 C ATOM 560 CG GLU A 36 45.557 8.663 12.901 1.00 0.00 C ATOM 561 CD GLU A 36 46.301 8.591 11.581 1.00 0.00 C ATOM 562 OE1 GLU A 36 47.202 9.426 11.361 1.00 0.00 O ATOM 563 OE2 GLU A 36 45.981 7.697 10.769 1.00 0.00 O ATOM 0 H GLU A 36 45.081 6.480 14.720 1.00 0.00 H new ATOM 0 HA GLU A 36 47.587 6.813 13.313 1.00 0.00 H new ATOM 0 HB2 GLU A 36 45.920 8.714 15.008 1.00 0.00 H new ATOM 0 HB3 GLU A 36 47.299 9.178 14.030 1.00 0.00 H new ATOM 0 HG2 GLU A 36 44.779 7.900 12.917 1.00 0.00 H new ATOM 0 HG3 GLU A 36 45.058 9.629 12.980 1.00 0.00 H new ATOM 570 N ALA A 37 47.432 6.775 16.597 1.00 0.00 N ATOM 571 CA ALA A 37 48.234 6.679 17.810 1.00 0.00 C ATOM 572 C ALA A 37 49.356 5.659 17.647 1.00 0.00 C ATOM 573 O ALA A 37 50.450 5.835 18.184 1.00 0.00 O ATOM 574 CB ALA A 37 47.354 6.313 18.996 1.00 0.00 C ATOM 0 H ALA A 37 46.428 6.676 16.746 1.00 0.00 H new ATOM 0 HA ALA A 37 48.688 7.653 17.994 1.00 0.00 H new ATOM 0 HB1 ALA A 37 47.966 6.245 19.896 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.591 7.079 19.133 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.874 5.352 18.810 1.00 0.00 H new ATOM 580 N ILE A 38 49.078 4.593 16.904 1.00 0.00 N ATOM 581 CA ILE A 38 50.065 3.546 16.670 1.00 0.00 C ATOM 582 C ILE A 38 51.238 4.070 15.849 1.00 0.00 C ATOM 583 O ILE A 38 52.346 4.224 16.362 1.00 0.00 O ATOM 584 CB ILE A 38 49.443 2.339 15.944 1.00 0.00 C ATOM 585 CG1 ILE A 38 48.234 1.816 16.721 1.00 0.00 C ATOM 586 CG2 ILE A 38 50.479 1.239 15.763 1.00 0.00 C ATOM 587 CD1 ILE A 38 46.986 1.678 15.876 1.00 0.00 C ATOM 0 H ILE A 38 48.177 4.432 16.454 1.00 0.00 H new ATOM 0 HA ILE A 38 50.424 3.226 17.648 1.00 0.00 H new ATOM 0 HB ILE A 38 49.106 2.661 14.959 1.00 0.00 H new ATOM 0 HG12 ILE A 38 48.481 0.845 17.151 1.00 0.00 H new ATOM 0 HG13 ILE A 38 48.027 2.490 17.552 1.00 0.00 H new ATOM 0 HG21 ILE A 38 50.025 0.392 15.248 1.00 0.00 H new ATOM 0 HG22 ILE A 38 51.313 1.618 15.172 1.00 0.00 H new ATOM 0 HG23 ILE A 38 50.843 0.918 16.739 1.00 0.00 H new ATOM 0 HD11 ILE A 38 46.169 1.302 16.492 1.00 0.00 H new ATOM 0 HD12 ILE A 38 46.714 2.651 15.467 1.00 0.00 H new ATOM 0 HD13 ILE A 38 47.175 0.981 15.059 1.00 0.00 H new ATOM 599 N GLU A 39 50.986 4.344 14.573 1.00 0.00 N ATOM 600 CA GLU A 39 52.022 4.852 13.682 1.00 0.00 C ATOM 601 C GLU A 39 52.713 6.070 14.289 1.00 0.00 C ATOM 602 O GLU A 39 53.886 6.326 14.023 1.00 0.00 O ATOM 603 CB GLU A 39 51.423 5.216 12.322 1.00 0.00 C ATOM 604 CG GLU A 39 51.555 4.116 11.283 1.00 0.00 C ATOM 605 CD GLU A 39 52.386 4.539 10.087 1.00 0.00 C ATOM 606 OE1 GLU A 39 52.262 5.708 9.664 1.00 0.00 O ATOM 607 OE2 GLU A 39 53.158 3.703 9.575 1.00 0.00 O ATOM 0 H GLU A 39 50.074 4.223 14.133 1.00 0.00 H new ATOM 0 HA GLU A 39 52.765 4.066 13.545 1.00 0.00 H new ATOM 0 HB2 GLU A 39 50.368 5.456 12.452 1.00 0.00 H new ATOM 0 HB3 GLU A 39 51.911 6.116 11.949 1.00 0.00 H new ATOM 0 HG2 GLU A 39 52.009 3.239 11.744 1.00 0.00 H new ATOM 0 HG3 GLU A 39 50.562 3.820 10.944 1.00 0.00 H new ATOM 614 N GLU A 40 51.975 6.816 15.105 1.00 0.00 N ATOM 615 CA GLU A 40 52.516 8.007 15.748 1.00 0.00 C ATOM 616 C GLU A 40 53.424 7.631 16.915 1.00 0.00 C ATOM 617 O GLU A 40 54.448 8.271 17.151 1.00 0.00 O ATOM 618 CB GLU A 40 51.381 8.908 16.240 1.00 0.00 C ATOM 619 CG GLU A 40 51.856 10.080 17.083 1.00 0.00 C ATOM 620 CD GLU A 40 50.736 11.042 17.429 1.00 0.00 C ATOM 621 OE1 GLU A 40 50.298 11.790 16.531 1.00 0.00 O ATOM 622 OE2 GLU A 40 50.298 11.045 18.598 1.00 0.00 O ATOM 0 H GLU A 40 51.002 6.617 15.336 1.00 0.00 H new ATOM 0 HA GLU A 40 53.108 8.550 15.011 1.00 0.00 H new ATOM 0 HB2 GLU A 40 50.832 9.289 15.379 1.00 0.00 H new ATOM 0 HB3 GLU A 40 50.682 8.311 16.825 1.00 0.00 H new ATOM 0 HG2 GLU A 40 52.303 9.703 18.003 1.00 0.00 H new ATOM 0 HG3 GLU A 40 52.637 10.617 16.545 1.00 0.00 H new ATOM 629 N ALA A 41 53.040 6.587 17.643 1.00 0.00 N ATOM 630 CA ALA A 41 53.819 6.124 18.784 1.00 0.00 C ATOM 631 C ALA A 41 55.133 5.495 18.333 1.00 0.00 C ATOM 632 O ALA A 41 56.017 5.228 19.147 1.00 0.00 O ATOM 633 CB ALA A 41 53.011 5.130 19.606 1.00 0.00 C ATOM 0 H ALA A 41 52.194 6.046 17.462 1.00 0.00 H new ATOM 0 HA ALA A 41 54.054 6.988 19.406 1.00 0.00 H new ATOM 0 HB1 ALA A 41 53.605 4.792 20.455 1.00 0.00 H new ATOM 0 HB2 ALA A 41 52.102 5.611 19.967 1.00 0.00 H new ATOM 0 HB3 ALA A 41 52.747 4.274 18.985 1.00 0.00 H new ATOM 639 N LYS A 42 55.255 5.260 17.031 1.00 0.00 N ATOM 640 CA LYS A 42 56.461 4.664 16.471 1.00 0.00 C ATOM 641 C LYS A 42 57.510 5.731 16.176 1.00 0.00 C ATOM 642 O LYS A 42 58.556 5.445 15.593 1.00 0.00 O ATOM 643 CB LYS A 42 56.127 3.895 15.190 1.00 0.00 C ATOM 644 CG LYS A 42 55.402 2.584 15.440 1.00 0.00 C ATOM 645 CD LYS A 42 54.874 1.984 14.147 1.00 0.00 C ATOM 646 CE LYS A 42 55.916 1.100 13.477 1.00 0.00 C ATOM 647 NZ LYS A 42 56.980 1.903 12.814 1.00 0.00 N ATOM 0 H LYS A 42 54.532 5.474 16.344 1.00 0.00 H new ATOM 0 HA LYS A 42 56.869 3.972 17.208 1.00 0.00 H new ATOM 0 HB2 LYS A 42 55.511 4.525 14.548 1.00 0.00 H new ATOM 0 HB3 LYS A 42 57.050 3.692 14.647 1.00 0.00 H new ATOM 0 HG2 LYS A 42 56.080 1.878 15.920 1.00 0.00 H new ATOM 0 HG3 LYS A 42 54.574 2.750 16.130 1.00 0.00 H new ATOM 0 HD2 LYS A 42 53.978 1.399 14.355 1.00 0.00 H new ATOM 0 HD3 LYS A 42 54.581 2.783 13.466 1.00 0.00 H new ATOM 0 HE2 LYS A 42 56.367 0.443 14.220 1.00 0.00 H new ATOM 0 HE3 LYS A 42 55.430 0.461 12.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 57.314 1.404 11.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 56.596 2.830 12.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 57.775 2.037 13.472 1.00 0.00 H new ATOM 661 N LYS A 43 57.225 6.963 16.584 1.00 0.00 N ATOM 662 CA LYS A 43 58.144 8.074 16.367 1.00 0.00 C ATOM 663 C LYS A 43 59.545 7.724 16.858 1.00 0.00 C ATOM 664 O LYS A 43 60.541 8.223 16.332 1.00 0.00 O ATOM 665 CB LYS A 43 57.639 9.328 17.084 1.00 0.00 C ATOM 666 CG LYS A 43 57.847 9.294 18.588 1.00 0.00 C ATOM 667 CD LYS A 43 56.899 8.315 19.260 1.00 0.00 C ATOM 668 CE LYS A 43 56.926 8.463 20.774 1.00 0.00 C ATOM 669 NZ LYS A 43 55.667 7.973 21.401 1.00 0.00 N ATOM 0 H LYS A 43 56.364 7.217 17.067 1.00 0.00 H new ATOM 0 HA LYS A 43 58.192 8.270 15.296 1.00 0.00 H new ATOM 0 HB2 LYS A 43 58.149 10.200 16.675 1.00 0.00 H new ATOM 0 HB3 LYS A 43 56.576 9.453 16.875 1.00 0.00 H new ATOM 0 HG2 LYS A 43 58.877 9.013 18.807 1.00 0.00 H new ATOM 0 HG3 LYS A 43 57.694 10.291 19.000 1.00 0.00 H new ATOM 0 HD2 LYS A 43 55.885 8.480 18.895 1.00 0.00 H new ATOM 0 HD3 LYS A 43 57.174 7.296 18.988 1.00 0.00 H new ATOM 0 HE2 LYS A 43 57.773 7.908 21.178 1.00 0.00 H new ATOM 0 HE3 LYS A 43 57.078 9.511 21.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 55.724 8.091 22.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 54.861 8.519 21.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 55.535 6.967 21.174 1.00 0.00 H new ATOM 683 N LEU A 44 59.616 6.863 17.867 1.00 0.00 N ATOM 684 CA LEU A 44 60.896 6.445 18.428 1.00 0.00 C ATOM 685 C LEU A 44 61.245 5.026 17.991 1.00 0.00 C ATOM 686 O LEU A 44 62.416 4.646 17.957 1.00 0.00 O ATOM 687 CB LEU A 44 60.857 6.526 19.955 1.00 0.00 C ATOM 688 CG LEU A 44 62.211 6.643 20.656 1.00 0.00 C ATOM 689 CD1 LEU A 44 62.705 8.081 20.625 1.00 0.00 C ATOM 690 CD2 LEU A 44 62.116 6.140 22.088 1.00 0.00 C ATOM 0 H LEU A 44 58.802 6.441 18.314 1.00 0.00 H new ATOM 0 HA LEU A 44 61.666 7.120 18.054 1.00 0.00 H new ATOM 0 HB2 LEU A 44 60.249 7.385 20.238 1.00 0.00 H new ATOM 0 HB3 LEU A 44 60.350 5.638 20.333 1.00 0.00 H new ATOM 0 HG LEU A 44 62.930 6.022 20.122 1.00 0.00 H new ATOM 0 HD11 LEU A 44 63.670 8.145 21.128 1.00 0.00 H new ATOM 0 HD12 LEU A 44 62.813 8.406 19.590 1.00 0.00 H new ATOM 0 HD13 LEU A 44 61.987 8.724 21.134 1.00 0.00 H new ATOM 0 HD21 LEU A 44 63.089 6.231 22.571 1.00 0.00 H new ATOM 0 HD22 LEU A 44 61.383 6.733 22.634 1.00 0.00 H new ATOM 0 HD23 LEU A 44 61.808 5.094 22.087 1.00 0.00 H new ATOM 702 N ILE A 45 60.222 4.248 17.654 1.00 0.00 N ATOM 703 CA ILE A 45 60.421 2.872 17.216 1.00 0.00 C ATOM 704 C ILE A 45 60.335 2.761 15.698 1.00 0.00 C ATOM 705 O ILE A 45 59.615 1.917 15.166 1.00 0.00 O ATOM 706 CB ILE A 45 59.384 1.925 17.848 1.00 0.00 C ATOM 707 CG1 ILE A 45 59.210 2.241 19.335 1.00 0.00 C ATOM 708 CG2 ILE A 45 59.804 0.475 17.655 1.00 0.00 C ATOM 709 CD1 ILE A 45 58.119 3.250 19.614 1.00 0.00 C ATOM 0 H ILE A 45 59.247 4.547 17.676 1.00 0.00 H new ATOM 0 HA ILE A 45 61.418 2.577 17.544 1.00 0.00 H new ATOM 0 HB ILE A 45 58.426 2.076 17.350 1.00 0.00 H new ATOM 0 HG12 ILE A 45 58.986 1.318 19.871 1.00 0.00 H new ATOM 0 HG13 ILE A 45 60.153 2.619 19.731 1.00 0.00 H new ATOM 0 HG21 ILE A 45 59.061 -0.182 18.107 1.00 0.00 H new ATOM 0 HG22 ILE A 45 59.881 0.257 16.590 1.00 0.00 H new ATOM 0 HG23 ILE A 45 60.771 0.310 18.130 1.00 0.00 H new ATOM 0 HD11 ILE A 45 58.052 3.426 20.688 1.00 0.00 H new ATOM 0 HD12 ILE A 45 58.351 4.186 19.107 1.00 0.00 H new ATOM 0 HD13 ILE A 45 57.166 2.866 19.249 1.00 0.00 H new ATOM 721 N ALA A 46 61.077 3.620 15.005 1.00 0.00 N ATOM 722 CA ALA A 46 61.088 3.616 13.547 1.00 0.00 C ATOM 723 C ALA A 46 61.892 2.437 13.008 1.00 0.00 C ATOM 724 O ALA A 46 62.437 1.642 13.774 1.00 0.00 O ATOM 725 CB ALA A 46 61.652 4.927 13.020 1.00 0.00 C ATOM 0 H ALA A 46 61.678 4.327 15.430 1.00 0.00 H new ATOM 0 HA ALA A 46 60.060 3.510 13.200 1.00 0.00 H new ATOM 0 HB1 ALA A 46 61.654 4.910 11.930 1.00 0.00 H new ATOM 0 HB2 ALA A 46 61.035 5.755 13.369 1.00 0.00 H new ATOM 0 HB3 ALA A 46 62.672 5.057 13.383 1.00 0.00 H new ATOM 731 N CYS A 47 61.961 2.330 11.685 1.00 0.00 N ATOM 732 CA CYS A 47 62.697 1.247 11.043 1.00 0.00 C ATOM 733 C CYS A 47 63.665 1.792 9.998 1.00 0.00 C ATOM 734 O CYS A 47 64.881 1.743 10.179 1.00 0.00 O ATOM 735 CB CYS A 47 61.728 0.259 10.392 1.00 0.00 C ATOM 736 SG CYS A 47 62.535 -1.126 9.558 1.00 0.00 S ATOM 0 H CYS A 47 61.516 2.980 11.037 1.00 0.00 H new ATOM 0 HA CYS A 47 63.273 0.728 11.810 1.00 0.00 H new ATOM 0 HB2 CYS A 47 61.057 -0.132 11.157 1.00 0.00 H new ATOM 0 HB3 CYS A 47 61.111 0.794 9.670 1.00 0.00 H new ATOM 0 HG CYS A 47 61.633 -1.907 9.041 1.00 0.00 H new TER 742 CYS A 47