USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 228 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.977 USER MOD Single : A 11 THR OG1 : rot 74:sc= 1.13 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.487 K(o=-0.49,f=-1.5!) USER MOD Single : A 26 GLN : amide:sc= -0.613 K(o=-0.61,f=-0.00056) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.825 -3.255 -4.719 1.00 1.00 N ATOM 11 CA ILE A 2 0.663 -3.345 -5.671 1.00 1.00 C ATOM 12 C ILE A 2 -0.598 -2.660 -5.121 1.00 1.00 C ATOM 13 O ILE A 2 -1.284 -1.980 -5.855 1.00 1.00 O ATOM 14 CB ILE A 2 0.357 -4.851 -5.965 1.00 1.00 C ATOM 15 CG1 ILE A 2 0.686 -5.768 -4.736 1.00 1.00 C ATOM 16 CG2 ILE A 2 1.220 -5.287 -7.170 1.00 1.00 C ATOM 17 CD1 ILE A 2 -0.019 -7.138 -4.888 1.00 1.00 C ATOM 0 HA ILE A 2 0.941 -2.824 -6.587 1.00 1.00 H new ATOM 0 HB ILE A 2 -0.707 -4.957 -6.176 1.00 1.00 H new ATOM 0 HG12 ILE A 2 1.764 -5.912 -4.658 1.00 1.00 H new ATOM 0 HG13 ILE A 2 0.362 -5.284 -3.815 1.00 1.00 H new ATOM 0 HG21 ILE A 2 1.026 -6.335 -7.396 1.00 1.00 H new ATOM 0 HG22 ILE A 2 0.969 -4.676 -8.037 1.00 1.00 H new ATOM 0 HG23 ILE A 2 2.275 -5.158 -6.928 1.00 1.00 H new ATOM 0 HD11 ILE A 2 0.217 -7.766 -4.029 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -1.097 -6.988 -4.943 1.00 1.00 H new ATOM 0 HD13 ILE A 2 0.326 -7.626 -5.800 1.00 1.00 H new ATOM 29 N GLY A 3 -0.857 -2.871 -3.855 1.00 1.00 N ATOM 30 CA GLY A 3 -2.035 -2.296 -3.114 1.00 1.00 C ATOM 31 C GLY A 3 -2.777 -1.128 -3.779 1.00 1.00 C ATOM 32 O GLY A 3 -3.951 -1.223 -4.077 1.00 1.00 O ATOM 0 H GLY A 3 -0.263 -3.455 -3.266 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -2.752 -3.099 -2.943 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -1.689 -1.964 -2.135 1.00 1.00 H new ATOM 36 N ALA A 4 -2.064 -0.054 -3.999 1.00 1.00 N ATOM 37 CA ALA A 4 -2.696 1.141 -4.637 1.00 1.00 C ATOM 38 C ALA A 4 -2.560 1.095 -6.153 1.00 1.00 C ATOM 39 O ALA A 4 -3.361 1.693 -6.842 1.00 1.00 O ATOM 40 CB ALA A 4 -2.025 2.414 -4.107 1.00 1.00 C ATOM 0 H ALA A 4 -1.076 0.048 -3.766 1.00 1.00 H new ATOM 0 HA ALA A 4 -3.757 1.140 -4.388 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -2.484 3.287 -4.571 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -2.151 2.469 -3.026 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -0.962 2.392 -4.347 1.00 1.00 H new ATOM 46 N VAL A 5 -1.567 0.399 -6.637 1.00 1.00 N ATOM 47 CA VAL A 5 -1.370 0.302 -8.116 1.00 1.00 C ATOM 48 C VAL A 5 -2.665 -0.313 -8.665 1.00 1.00 C ATOM 49 O VAL A 5 -3.242 0.172 -9.616 1.00 1.00 O ATOM 50 CB VAL A 5 -0.154 -0.614 -8.426 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.132 -0.597 -9.949 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.101 -0.106 -7.667 1.00 1.00 C ATOM 0 H VAL A 5 -0.883 -0.107 -6.074 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.168 1.273 -8.569 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.384 -1.630 -8.104 1.00 1.00 H new ATOM 0 HG11 VAL A 5 0.985 -1.240 -10.166 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.743 -0.961 -10.488 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.355 0.422 -10.266 1.00 1.00 H new ATOM 0 HG21 VAL A 5 1.948 -0.754 -7.890 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.330 0.912 -7.982 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.907 -0.119 -6.594 1.00 1.00 H new ATOM 62 N LEU A 6 -3.070 -1.379 -8.026 1.00 1.00 N ATOM 63 CA LEU A 6 -4.322 -2.102 -8.434 1.00 1.00 C ATOM 64 C LEU A 6 -5.422 -1.112 -8.868 1.00 1.00 C ATOM 65 O LEU A 6 -5.910 -1.142 -9.985 1.00 1.00 O ATOM 66 CB LEU A 6 -4.804 -2.950 -7.237 1.00 1.00 C ATOM 67 CG LEU A 6 -3.739 -4.030 -6.896 1.00 1.00 C ATOM 68 CD1 LEU A 6 -3.964 -4.511 -5.454 1.00 1.00 C ATOM 69 CD2 LEU A 6 -3.881 -5.235 -7.848 1.00 1.00 C ATOM 0 H LEU A 6 -2.584 -1.788 -7.228 1.00 1.00 H new ATOM 0 HA LEU A 6 -4.108 -2.743 -9.289 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.977 -2.310 -6.372 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -5.755 -3.426 -7.476 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.744 -3.599 -7.006 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -3.222 -5.269 -5.203 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.866 -3.668 -4.770 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -4.963 -4.937 -5.364 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -3.130 -5.985 -7.600 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -4.876 -5.668 -7.741 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -3.738 -4.905 -8.877 1.00 1.00 H new ATOM 81 N LYS A 7 -5.755 -0.265 -7.926 1.00 1.00 N ATOM 82 CA LYS A 7 -6.802 0.784 -8.141 1.00 1.00 C ATOM 83 C LYS A 7 -6.625 1.419 -9.524 1.00 1.00 C ATOM 84 O LYS A 7 -7.536 1.482 -10.327 1.00 1.00 O ATOM 85 CB LYS A 7 -6.677 1.859 -7.018 1.00 1.00 C ATOM 86 CG LYS A 7 -7.751 1.575 -5.926 1.00 1.00 C ATOM 87 CD LYS A 7 -7.418 2.294 -4.590 1.00 1.00 C ATOM 88 CE LYS A 7 -7.553 3.830 -4.741 1.00 1.00 C ATOM 89 NZ LYS A 7 -7.522 4.495 -3.400 1.00 1.00 N ATOM 0 H LYS A 7 -5.336 -0.256 -6.996 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.795 0.336 -8.098 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.679 1.833 -6.581 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -6.817 2.857 -7.434 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -8.727 1.903 -6.282 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -7.819 0.501 -5.754 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -8.088 1.941 -3.806 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.404 2.043 -4.280 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -6.743 4.213 -5.362 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -8.486 4.070 -5.251 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -7.614 5.524 -3.521 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -8.310 4.143 -2.820 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -6.621 4.281 -2.927 1.00 1.00 H new ATOM 103 N VAL A 8 -5.423 1.871 -9.753 1.00 1.00 N ATOM 104 CA VAL A 8 -5.060 2.523 -11.046 1.00 1.00 C ATOM 105 C VAL A 8 -5.633 1.683 -12.218 1.00 1.00 C ATOM 106 O VAL A 8 -6.401 2.146 -13.048 1.00 1.00 O ATOM 107 CB VAL A 8 -3.501 2.621 -11.082 1.00 1.00 C ATOM 108 CG1 VAL A 8 -3.070 3.529 -12.201 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.945 3.220 -9.757 1.00 1.00 C ATOM 0 H VAL A 8 -4.657 1.815 -9.081 1.00 1.00 H new ATOM 0 HA VAL A 8 -5.481 3.524 -11.142 1.00 1.00 H new ATOM 0 HB VAL A 8 -3.115 1.612 -11.224 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.982 3.592 -12.220 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.427 3.131 -13.151 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -3.489 4.523 -12.045 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.858 3.276 -9.811 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -3.353 4.220 -9.610 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -3.234 2.584 -8.921 1.00 1.00 H new ATOM 119 N LEU A 9 -5.208 0.446 -12.194 1.00 1.00 N ATOM 120 CA LEU A 9 -5.609 -0.575 -13.213 1.00 1.00 C ATOM 121 C LEU A 9 -7.108 -0.879 -13.156 1.00 1.00 C ATOM 122 O LEU A 9 -7.658 -1.394 -14.110 1.00 1.00 O ATOM 123 CB LEU A 9 -4.859 -1.920 -12.987 1.00 1.00 C ATOM 124 CG LEU A 9 -3.424 -1.754 -12.414 1.00 1.00 C ATOM 125 CD1 LEU A 9 -2.907 -3.135 -11.978 1.00 1.00 C ATOM 126 CD2 LEU A 9 -2.482 -1.174 -13.485 1.00 1.00 C ATOM 0 H LEU A 9 -4.573 0.087 -11.481 1.00 1.00 H new ATOM 0 HA LEU A 9 -5.351 -0.147 -14.182 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -5.442 -2.539 -12.305 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -4.801 -2.456 -13.934 1.00 1.00 H new ATOM 0 HG LEU A 9 -3.451 -1.071 -11.565 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -1.900 -3.035 -11.573 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -3.566 -3.546 -11.213 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -2.888 -3.804 -12.838 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -1.481 -1.064 -13.068 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -2.446 -1.847 -14.341 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -2.851 -0.200 -13.805 1.00 1.00 H new ATOM 138 N THR A 10 -7.746 -0.559 -12.060 1.00 1.00 N ATOM 139 CA THR A 10 -9.213 -0.845 -11.975 1.00 1.00 C ATOM 140 C THR A 10 -9.962 0.424 -12.385 1.00 1.00 C ATOM 141 O THR A 10 -11.176 0.444 -12.403 1.00 1.00 O ATOM 142 CB THR A 10 -9.634 -1.247 -10.524 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.483 -1.199 -9.690 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.002 -2.737 -10.461 1.00 1.00 C ATOM 0 H THR A 10 -7.329 -0.123 -11.238 1.00 1.00 H new ATOM 0 HA THR A 10 -9.454 -1.679 -12.634 1.00 1.00 H new ATOM 0 HB THR A 10 -10.450 -0.586 -10.232 1.00 1.00 H new ATOM 0 HG1 THR A 10 -8.731 -1.448 -8.775 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.292 -2.997 -9.443 1.00 1.00 H new ATOM 0 HG22 THR A 10 -10.833 -2.935 -11.137 1.00 1.00 H new ATOM 0 HG23 THR A 10 -9.142 -3.337 -10.758 1.00 1.00 H new ATOM 152 N THR A 11 -9.214 1.454 -12.707 1.00 1.00 N ATOM 153 CA THR A 11 -9.857 2.735 -13.133 1.00 1.00 C ATOM 154 C THR A 11 -9.605 2.804 -14.645 1.00 1.00 C ATOM 155 O THR A 11 -10.533 2.819 -15.433 1.00 1.00 O ATOM 156 CB THR A 11 -9.200 3.967 -12.459 1.00 1.00 C ATOM 157 OG1 THR A 11 -8.917 3.600 -11.118 1.00 1.00 O ATOM 158 CG2 THR A 11 -10.212 5.109 -12.301 1.00 1.00 C ATOM 0 H THR A 11 -8.194 1.462 -12.693 1.00 1.00 H new ATOM 0 HA THR A 11 -10.912 2.753 -12.858 1.00 1.00 H new ATOM 0 HB THR A 11 -8.339 4.268 -13.056 1.00 1.00 H new ATOM 0 HG1 THR A 11 -8.152 2.987 -11.101 1.00 1.00 H new ATOM 0 HG21 THR A 11 -9.727 5.962 -11.826 1.00 1.00 H new ATOM 0 HG22 THR A 11 -10.584 5.404 -13.282 1.00 1.00 H new ATOM 0 HG23 THR A 11 -11.045 4.774 -11.683 1.00 1.00 H new ATOM 166 N GLY A 12 -8.351 2.851 -15.025 1.00 1.00 N ATOM 167 CA GLY A 12 -8.014 2.915 -16.464 1.00 1.00 C ATOM 168 C GLY A 12 -6.698 2.168 -16.630 1.00 1.00 C ATOM 169 O GLY A 12 -6.533 1.045 -16.204 1.00 1.00 O ATOM 0 H GLY A 12 -7.551 2.847 -14.392 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -8.799 2.459 -17.067 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -7.918 3.949 -16.795 1.00 1.00 H new ATOM 173 N LEU A 13 -5.800 2.865 -17.256 1.00 1.00 N ATOM 174 CA LEU A 13 -4.423 2.354 -17.545 1.00 1.00 C ATOM 175 C LEU A 13 -3.505 3.587 -17.808 1.00 1.00 C ATOM 176 O LEU A 13 -2.912 3.740 -18.863 1.00 1.00 O ATOM 177 CB LEU A 13 -4.484 1.435 -18.796 1.00 1.00 C ATOM 178 CG LEU A 13 -4.434 -0.046 -18.403 1.00 1.00 C ATOM 179 CD1 LEU A 13 -4.689 -0.885 -19.673 1.00 1.00 C ATOM 180 CD2 LEU A 13 -3.036 -0.381 -17.834 1.00 1.00 C ATOM 0 H LEU A 13 -5.966 3.812 -17.597 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.027 1.776 -16.710 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.400 1.635 -19.352 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -3.651 1.665 -19.460 1.00 1.00 H new ATOM 0 HG LEU A 13 -5.186 -0.265 -17.645 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.659 -1.945 -19.421 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.668 -0.637 -20.082 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -3.920 -0.666 -20.414 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.000 -1.434 -17.554 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.278 -0.180 -18.591 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.844 0.235 -16.955 1.00 1.00 H new ATOM 192 N PRO A 14 -3.424 4.451 -16.826 1.00 1.00 N ATOM 193 CA PRO A 14 -2.581 5.676 -16.840 1.00 1.00 C ATOM 194 C PRO A 14 -2.911 6.555 -18.041 1.00 1.00 C ATOM 195 O PRO A 14 -3.808 7.371 -17.979 1.00 1.00 O ATOM 196 CB PRO A 14 -2.841 6.434 -15.532 1.00 1.00 C ATOM 197 CG PRO A 14 -3.337 5.327 -14.618 1.00 1.00 C ATOM 198 CD PRO A 14 -4.142 4.395 -15.526 1.00 1.00 C ATOM 0 HA PRO A 14 -1.529 5.403 -16.922 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -1.937 6.906 -15.147 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -3.583 7.222 -15.658 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -2.506 4.800 -14.149 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -3.956 5.726 -13.814 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.172 3.380 -15.130 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.175 4.729 -15.626 1.00 1.00 H new ATOM 206 N ALA A 15 -2.192 6.369 -19.114 1.00 1.00 N ATOM 207 CA ALA A 15 -2.454 7.196 -20.327 1.00 1.00 C ATOM 208 C ALA A 15 -3.276 6.471 -21.392 1.00 1.00 C ATOM 209 O ALA A 15 -3.742 7.124 -22.305 1.00 1.00 O ATOM 210 CB ALA A 15 -1.115 7.628 -20.939 1.00 1.00 C ATOM 0 H ALA A 15 -1.440 5.686 -19.204 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.041 8.055 -20.002 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.299 8.233 -21.827 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.554 8.213 -20.211 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.539 6.745 -21.215 1.00 1.00 H new ATOM 216 N LEU A 16 -3.464 5.176 -21.292 1.00 1.00 N ATOM 217 CA LEU A 16 -4.268 4.477 -22.355 1.00 1.00 C ATOM 218 C LEU A 16 -5.566 5.210 -22.709 1.00 1.00 C ATOM 219 O LEU A 16 -5.917 5.385 -23.867 1.00 1.00 O ATOM 220 CB LEU A 16 -4.566 3.066 -21.854 1.00 1.00 C ATOM 221 CG LEU A 16 -3.477 2.075 -22.348 1.00 1.00 C ATOM 222 CD1 LEU A 16 -3.789 1.668 -23.812 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.032 2.642 -22.255 1.00 1.00 C ATOM 0 H LEU A 16 -3.108 4.583 -20.543 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.685 4.456 -23.276 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.605 3.061 -20.765 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.546 2.746 -22.209 1.00 1.00 H new ATOM 0 HG LEU A 16 -3.508 1.209 -21.686 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -3.029 0.972 -24.166 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -4.767 1.190 -23.856 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -3.791 2.556 -24.444 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.324 1.896 -22.617 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -1.954 3.542 -22.865 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -1.803 2.886 -21.218 1.00 1.00 H new ATOM 235 N ILE A 17 -6.226 5.616 -21.658 1.00 1.00 N ATOM 236 CA ILE A 17 -7.507 6.347 -21.771 1.00 1.00 C ATOM 237 C ILE A 17 -7.323 7.613 -22.628 1.00 1.00 C ATOM 238 O ILE A 17 -8.214 8.038 -23.337 1.00 1.00 O ATOM 239 CB ILE A 17 -7.995 6.686 -20.315 1.00 1.00 C ATOM 240 CG1 ILE A 17 -6.867 6.908 -19.254 1.00 1.00 C ATOM 241 CG2 ILE A 17 -8.875 5.543 -19.787 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.071 8.172 -19.574 1.00 1.00 C ATOM 0 H ILE A 17 -5.914 5.463 -20.699 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.262 5.739 -22.269 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.525 7.632 -20.426 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -7.306 6.990 -18.260 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -6.200 6.046 -19.238 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.212 5.780 -18.778 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -9.740 5.419 -20.439 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -8.298 4.618 -19.769 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.291 8.310 -18.825 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.615 8.075 -20.559 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -6.738 9.034 -19.566 1.00 1.00 H new ATOM 254 N SER A 18 -6.154 8.187 -22.552 1.00 1.00 N ATOM 255 CA SER A 18 -5.880 9.420 -23.344 1.00 1.00 C ATOM 256 C SER A 18 -5.070 9.075 -24.600 1.00 1.00 C ATOM 257 O SER A 18 -4.609 9.953 -25.304 1.00 1.00 O ATOM 258 CB SER A 18 -5.103 10.422 -22.465 1.00 1.00 C ATOM 259 OG SER A 18 -6.124 11.310 -22.011 1.00 1.00 O ATOM 0 H SER A 18 -5.378 7.857 -21.978 1.00 1.00 H new ATOM 0 HA SER A 18 -6.823 9.868 -23.658 1.00 1.00 H new ATOM 0 HB2 SER A 18 -4.601 9.926 -21.634 1.00 1.00 H new ATOM 0 HB3 SER A 18 -4.335 10.947 -23.034 1.00 1.00 H new ATOM 0 HG SER A 18 -5.728 11.996 -21.433 1.00 1.00 H new ATOM 265 N TRP A 19 -4.936 7.798 -24.832 1.00 1.00 N ATOM 266 CA TRP A 19 -4.179 7.275 -26.011 1.00 1.00 C ATOM 267 C TRP A 19 -5.202 6.874 -27.064 1.00 1.00 C ATOM 268 O TRP A 19 -5.323 7.538 -28.074 1.00 1.00 O ATOM 269 CB TRP A 19 -3.307 6.049 -25.542 1.00 1.00 C ATOM 270 CG TRP A 19 -1.980 5.829 -26.318 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.740 5.664 -25.734 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.747 5.721 -27.678 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.213 5.466 -26.616 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.367 5.497 -27.788 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.513 5.781 -28.844 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.231 5.336 -29.037 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.916 5.620 -30.094 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.547 5.398 -30.189 1.00 1.00 C ATOM 0 H TRP A 19 -5.332 7.071 -24.236 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.506 8.020 -26.435 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.071 6.178 -24.486 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -3.910 5.145 -25.626 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.572 5.694 -24.668 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.204 5.318 -26.426 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.577 5.954 -28.777 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.295 5.164 -29.110 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.518 5.668 -30.989 1.00 1.00 H new ATOM 0 HH2 TRP A 19 -0.087 5.274 -31.158 1.00 1.00 H new ATOM 289 N ILE A 20 -5.931 5.815 -26.825 1.00 1.00 N ATOM 290 CA ILE A 20 -6.931 5.421 -27.855 1.00 1.00 C ATOM 291 C ILE A 20 -8.268 6.093 -27.561 1.00 1.00 C ATOM 292 O ILE A 20 -8.928 6.543 -28.476 1.00 1.00 O ATOM 293 CB ILE A 20 -7.052 3.854 -27.862 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.582 3.323 -29.245 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.503 3.408 -27.662 1.00 1.00 C ATOM 296 CD1 ILE A 20 -5.041 3.288 -29.301 1.00 1.00 C ATOM 0 H ILE A 20 -5.881 5.226 -25.993 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.614 5.749 -28.845 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.440 3.462 -27.049 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -6.983 2.324 -29.416 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -6.969 3.961 -30.039 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -8.554 2.319 -27.672 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -8.869 3.780 -26.705 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -9.121 3.807 -28.467 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -4.721 2.915 -30.274 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -4.649 4.294 -29.151 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -4.663 2.631 -28.518 1.00 1.00 H new ATOM 308 N LYS A 21 -8.650 6.171 -26.309 1.00 1.00 N ATOM 309 CA LYS A 21 -9.964 6.821 -26.023 1.00 1.00 C ATOM 310 C LYS A 21 -9.890 8.287 -26.445 1.00 1.00 C ATOM 311 O LYS A 21 -10.914 8.877 -26.719 1.00 1.00 O ATOM 312 CB LYS A 21 -10.300 6.703 -24.503 1.00 1.00 C ATOM 313 CG LYS A 21 -11.662 5.969 -24.294 1.00 1.00 C ATOM 314 CD LYS A 21 -11.443 4.443 -24.101 1.00 1.00 C ATOM 315 CE LYS A 21 -10.990 4.144 -22.640 1.00 1.00 C ATOM 316 NZ LYS A 21 -11.899 3.158 -21.961 1.00 1.00 N ATOM 0 H LYS A 21 -8.131 5.827 -25.501 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.755 6.323 -26.584 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.506 6.159 -23.991 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.345 7.697 -24.057 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.172 6.381 -23.423 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -12.309 6.142 -25.154 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -12.365 3.905 -24.321 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -10.690 4.085 -24.803 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -9.972 3.753 -22.648 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -10.970 5.072 -22.069 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -11.563 2.986 -20.992 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -12.865 3.541 -21.930 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -11.898 2.263 -22.491 1.00 1.00 H new ATOM 330 N ARG A 22 -8.703 8.842 -26.512 1.00 1.00 N ATOM 331 CA ARG A 22 -8.596 10.279 -26.924 1.00 1.00 C ATOM 332 C ARG A 22 -8.634 10.363 -28.459 1.00 1.00 C ATOM 333 O ARG A 22 -8.834 11.413 -29.036 1.00 1.00 O ATOM 334 CB ARG A 22 -7.276 10.849 -26.370 1.00 1.00 C ATOM 335 CG ARG A 22 -7.287 12.412 -26.513 1.00 1.00 C ATOM 336 CD ARG A 22 -6.835 13.113 -25.199 1.00 1.00 C ATOM 337 NE ARG A 22 -5.392 13.485 -25.342 1.00 1.00 N ATOM 338 CZ ARG A 22 -5.034 14.731 -25.238 1.00 1.00 C ATOM 339 NH1 ARG A 22 -5.322 15.515 -26.233 1.00 1.00 N ATOM 340 NH2 ARG A 22 -4.424 15.104 -24.156 1.00 1.00 N ATOM 0 H ARG A 22 -7.821 8.375 -26.304 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.427 10.862 -26.527 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -7.156 10.569 -25.324 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.429 10.428 -26.912 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -6.627 12.708 -27.329 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -8.290 12.746 -26.777 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -7.440 14.000 -25.014 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -6.974 12.449 -24.346 1.00 1.00 H new ATOM 0 HE ARG A 22 -4.693 12.764 -25.520 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -5.809 15.145 -27.050 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -5.062 16.501 -26.198 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -4.238 14.427 -23.416 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -4.131 16.075 -24.045 1.00 1.00 H new ATOM 354 N LYS A 23 -8.447 9.231 -29.082 1.00 1.00 N ATOM 355 CA LYS A 23 -8.462 9.162 -30.578 1.00 1.00 C ATOM 356 C LYS A 23 -9.929 8.873 -30.953 1.00 1.00 C ATOM 357 O LYS A 23 -10.504 9.448 -31.858 1.00 1.00 O ATOM 358 CB LYS A 23 -7.502 8.016 -30.996 1.00 1.00 C ATOM 359 CG LYS A 23 -7.321 7.912 -32.544 1.00 1.00 C ATOM 360 CD LYS A 23 -8.455 7.083 -33.227 1.00 1.00 C ATOM 361 CE LYS A 23 -8.507 5.612 -32.715 1.00 1.00 C ATOM 362 NZ LYS A 23 -7.994 4.656 -33.749 1.00 1.00 N ATOM 0 H LYS A 23 -8.282 8.339 -28.616 1.00 1.00 H new ATOM 0 HA LYS A 23 -8.128 10.070 -31.080 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.529 8.175 -30.531 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -7.886 7.070 -30.615 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -7.301 8.914 -32.972 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -6.357 7.452 -32.763 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -9.415 7.564 -33.041 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -8.302 7.084 -34.306 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -7.913 5.520 -31.806 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -9.533 5.352 -32.453 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -8.041 3.685 -33.378 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -8.577 4.728 -34.607 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -7.007 4.891 -33.980 1.00 1.00 H new ATOM 376 N ARG A 24 -10.492 7.957 -30.211 1.00 1.00 N ATOM 377 CA ARG A 24 -11.914 7.523 -30.393 1.00 1.00 C ATOM 378 C ARG A 24 -12.911 8.699 -30.388 1.00 1.00 C ATOM 379 O ARG A 24 -14.009 8.574 -30.898 1.00 1.00 O ATOM 380 CB ARG A 24 -12.268 6.528 -29.250 1.00 1.00 C ATOM 381 CG ARG A 24 -12.759 5.174 -29.820 1.00 1.00 C ATOM 382 CD ARG A 24 -13.939 4.654 -28.978 1.00 1.00 C ATOM 383 NE ARG A 24 -15.199 5.233 -29.543 1.00 1.00 N ATOM 384 CZ ARG A 24 -16.129 4.429 -29.957 1.00 1.00 C ATOM 385 NH1 ARG A 24 -16.856 3.854 -29.052 1.00 1.00 N ATOM 386 NH2 ARG A 24 -16.252 4.258 -31.239 1.00 1.00 N ATOM 0 H ARG A 24 -10.007 7.472 -29.456 1.00 1.00 H new ATOM 0 HA ARG A 24 -12.000 7.052 -31.372 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.392 6.365 -28.622 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -13.041 6.960 -28.614 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -13.067 5.296 -30.859 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.946 4.448 -29.811 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -13.975 3.565 -29.003 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -13.820 4.945 -27.934 1.00 1.00 H new ATOM 0 HE ARG A 24 -15.324 6.244 -29.601 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -16.684 4.042 -28.064 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -17.600 3.213 -29.327 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -15.629 4.748 -31.881 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -16.971 3.634 -31.604 1.00 1.00 H new ATOM 400 N GLN A 25 -12.490 9.790 -29.800 1.00 1.00 N ATOM 401 CA GLN A 25 -13.352 11.013 -29.716 1.00 1.00 C ATOM 402 C GLN A 25 -12.984 12.071 -30.768 1.00 1.00 C ATOM 403 O GLN A 25 -13.510 13.167 -30.741 1.00 1.00 O ATOM 404 CB GLN A 25 -13.221 11.627 -28.295 1.00 1.00 C ATOM 405 CG GLN A 25 -11.721 11.877 -27.949 1.00 1.00 C ATOM 406 CD GLN A 25 -11.531 13.119 -27.068 1.00 1.00 C ATOM 407 OE1 GLN A 25 -10.775 13.113 -26.121 1.00 1.00 O ATOM 408 NE2 GLN A 25 -12.185 14.208 -27.333 1.00 1.00 N ATOM 0 H GLN A 25 -11.572 9.888 -29.367 1.00 1.00 H new ATOM 0 HA GLN A 25 -14.379 10.707 -29.915 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -13.774 12.565 -28.244 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -13.664 10.956 -27.559 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -11.317 11.004 -27.436 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -11.152 11.996 -28.871 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -12.827 14.237 -28.125 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -12.057 15.035 -26.749 1.00 1.00 H new ATOM 417 N GLN A 26 -12.097 11.719 -31.659 1.00 1.00 N ATOM 418 CA GLN A 26 -11.670 12.676 -32.730 1.00 1.00 C ATOM 419 C GLN A 26 -12.159 12.148 -34.087 1.00 1.00 C ATOM 420 O GLN A 26 -12.535 12.887 -34.973 1.00 1.00 O ATOM 421 CB GLN A 26 -10.126 12.779 -32.699 1.00 1.00 C ATOM 422 CG GLN A 26 -9.631 13.810 -33.757 1.00 1.00 C ATOM 423 CD GLN A 26 -8.119 13.693 -33.980 1.00 1.00 C ATOM 424 OE1 GLN A 26 -7.423 14.670 -34.141 1.00 1.00 O ATOM 425 NE2 GLN A 26 -7.543 12.526 -34.004 1.00 1.00 N ATOM 0 H GLN A 26 -11.645 10.805 -31.694 1.00 1.00 H new ATOM 0 HA GLN A 26 -12.096 13.666 -32.569 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -9.795 13.080 -31.705 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -9.686 11.802 -32.899 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -10.154 13.647 -34.699 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -9.876 14.820 -33.427 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -8.098 11.680 -33.872 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -6.537 12.457 -34.155 1.00 1.00 H new