USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 183 hydrogens (9 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 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 21:sc= 1.22 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -18:sc= 0.29 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 3.577 1.553 0.103 1.00 75.23 N HETATM 2 CN FME A 1 3.625 0.218 0.472 1.00 55.10 C HETATM 3 O1 FME A 1 2.848 -0.619 0.078 1.00 72.43 O HETATM 4 CA FME A 1 2.676 1.895 -1.025 1.00 10.32 C HETATM 5 CB FME A 1 1.186 1.733 -0.647 1.00 13.25 C HETATM 6 CG FME A 1 0.717 2.632 0.514 1.00 74.45 C HETATM 7 SD FME A 1 1.176 1.845 2.095 1.00 65.14 S HETATM 8 CE FME A 1 0.449 3.078 3.211 1.00 60.25 C HETATM 9 C FME A 1 3.028 3.226 -1.688 1.00 22.01 C HETATM 10 O FME A 1 3.440 4.186 -1.038 1.00 54.44 O HETATM 0 HG3 FME A 1 1.176 3.618 0.436 1.00 74.45 H new HETATM 0 HG2 FME A 1 -0.362 2.778 0.465 1.00 74.45 H new HETATM 0 HE3 FME A 1 0.622 2.780 4.245 1.00 60.25 H new HETATM 0 HE2 FME A 1 0.911 4.049 3.031 1.00 60.25 H new HETATM 0 HE1 FME A 1 -0.623 3.147 3.028 1.00 60.25 H new HETATM 0 HCN FME A 1 4.411 -0.096 1.159 1.00 55.10 H new HETATM 0 HB3 FME A 1 0.577 1.948 -1.525 1.00 13.25 H new HETATM 0 HB2 FME A 1 1.004 0.692 -0.380 1.00 13.25 H new HETATM 0 HA FME A 1 2.850 1.159 -1.810 1.00 10.32 H new HETATM 0 H FME A 1 4.132 2.263 0.582 1.00 75.23 H new ATOM 20 N GLY A 2 2.835 3.272 -3.003 1.00 35.44 N ATOM 21 CA GLY A 2 3.106 4.485 -3.751 1.00 12.12 C ATOM 22 C GLY A 2 3.612 4.202 -5.151 1.00 61.12 C ATOM 23 O GLY A 2 3.471 5.033 -6.049 1.00 22.10 O ATOM 0 H GLY A 2 2.496 2.490 -3.563 1.00 35.44 H new ATOM 0 HA2 GLY A 2 2.196 5.082 -3.811 1.00 12.12 H new ATOM 0 HA3 GLY A 2 3.844 5.081 -3.215 1.00 12.12 H new ATOM 27 N ILE A 3 4.204 3.027 -5.338 1.00 41.23 N ATOM 28 CA ILE A 3 4.733 2.638 -6.639 1.00 64.34 C ATOM 29 C ILE A 3 3.867 1.562 -7.285 1.00 63.34 C ATOM 30 O ILE A 3 3.561 1.629 -8.476 1.00 45.23 O ATOM 31 CB ILE A 3 6.179 2.118 -6.527 1.00 12.25 C ATOM 32 CG1 ILE A 3 7.030 3.089 -5.705 1.00 60.32 C ATOM 33 CG2 ILE A 3 6.779 1.919 -7.910 1.00 64.40 C ATOM 34 CD1 ILE A 3 7.162 4.458 -6.334 1.00 51.12 C ATOM 0 H ILE A 3 4.329 2.328 -4.605 1.00 41.23 H new ATOM 0 HA ILE A 3 4.724 3.532 -7.263 1.00 64.34 H new ATOM 0 HB ILE A 3 6.165 1.155 -6.017 1.00 12.25 H new ATOM 0 HG12 ILE A 3 6.590 3.195 -4.713 1.00 60.32 H new ATOM 0 HG13 ILE A 3 8.024 2.663 -5.569 1.00 60.32 H new ATOM 0 HG21 ILE A 3 7.801 1.551 -7.814 1.00 64.40 H new ATOM 0 HG22 ILE A 3 6.183 1.194 -8.464 1.00 64.40 H new ATOM 0 HG23 ILE A 3 6.784 2.869 -8.445 1.00 64.40 H new ATOM 0 HD11 ILE A 3 7.778 5.093 -5.697 1.00 51.12 H new ATOM 0 HD12 ILE A 3 7.630 4.365 -7.314 1.00 51.12 H new ATOM 0 HD13 ILE A 3 6.174 4.904 -6.445 1.00 51.12 H new ATOM 46 N ILE A 4 3.474 0.571 -6.492 1.00 11.21 N ATOM 47 CA ILE A 4 2.640 -0.518 -6.986 1.00 3.41 C ATOM 48 C ILE A 4 1.174 -0.103 -7.047 1.00 20.43 C ATOM 49 O ILE A 4 0.396 -0.650 -7.827 1.00 72.34 O ATOM 50 CB ILE A 4 2.771 -1.772 -6.103 1.00 25.43 C ATOM 51 CG1 ILE A 4 4.233 -2.217 -6.025 1.00 23.52 C ATOM 52 CG2 ILE A 4 1.899 -2.895 -6.644 1.00 14.20 C ATOM 53 CD1 ILE A 4 5.001 -1.574 -4.892 1.00 3.05 C ATOM 0 H ILE A 4 3.720 0.500 -5.505 1.00 11.21 H new ATOM 0 HA ILE A 4 2.990 -0.753 -7.991 1.00 3.41 H new ATOM 0 HB ILE A 4 2.431 -1.526 -5.097 1.00 25.43 H new ATOM 0 HG12 ILE A 4 4.269 -3.300 -5.909 1.00 23.52 H new ATOM 0 HG13 ILE A 4 4.727 -1.981 -6.968 1.00 23.52 H new ATOM 0 HG21 ILE A 4 2.003 -3.775 -6.009 1.00 14.20 H new ATOM 0 HG22 ILE A 4 0.857 -2.575 -6.653 1.00 14.20 H new ATOM 0 HG23 ILE A 4 2.211 -3.142 -7.659 1.00 14.20 H new ATOM 0 HD11 ILE A 4 6.029 -1.936 -4.898 1.00 3.05 H new ATOM 0 HD12 ILE A 4 4.997 -0.491 -5.018 1.00 3.05 H new ATOM 0 HD13 ILE A 4 4.532 -1.831 -3.942 1.00 3.05 H new ATOM 65 N ALA A 5 0.804 0.868 -6.218 1.00 64.12 N ATOM 66 CA ALA A 5 -0.568 1.359 -6.180 1.00 65.32 C ATOM 67 C ALA A 5 -0.825 2.355 -7.305 1.00 54.33 C ATOM 68 O ALA A 5 -1.962 2.534 -7.741 1.00 61.22 O ATOM 69 CB ALA A 5 -0.863 1.996 -4.830 1.00 70.44 C ATOM 0 H ALA A 5 1.436 1.330 -5.564 1.00 64.12 H new ATOM 0 HA ALA A 5 -1.236 0.510 -6.322 1.00 65.32 H new ATOM 0 HB1 ALA A 5 -1.891 2.358 -4.815 1.00 70.44 H new ATOM 0 HB2 ALA A 5 -0.728 1.256 -4.041 1.00 70.44 H new ATOM 0 HB3 ALA A 5 -0.182 2.831 -4.665 1.00 70.44 H new ATOM 75 N GLY A 6 0.238 3.003 -7.771 1.00 41.32 N ATOM 76 CA GLY A 6 0.105 3.975 -8.841 1.00 70.20 C ATOM 77 C GLY A 6 0.438 3.390 -10.200 1.00 13.45 C ATOM 78 O GLY A 6 -0.004 3.903 -11.228 1.00 50.41 O ATOM 0 H GLY A 6 1.189 2.872 -7.427 1.00 41.32 H new ATOM 0 HA2 GLY A 6 -0.915 4.359 -8.854 1.00 70.20 H new ATOM 0 HA3 GLY A 6 0.762 4.822 -8.642 1.00 70.20 H new ATOM 82 N ILE A 7 1.219 2.316 -10.204 1.00 45.03 N ATOM 83 CA ILE A 7 1.611 1.662 -11.447 1.00 2.52 C ATOM 84 C ILE A 7 0.393 1.337 -12.304 1.00 61.53 C ATOM 85 O ILE A 7 0.480 1.291 -13.532 1.00 11.32 O ATOM 86 CB ILE A 7 2.397 0.366 -11.177 1.00 62.34 C ATOM 87 CG1 ILE A 7 2.975 -0.187 -12.482 1.00 40.30 C ATOM 88 CG2 ILE A 7 1.502 -0.667 -10.509 1.00 50.00 C ATOM 89 CD1 ILE A 7 3.951 0.752 -13.156 1.00 25.14 C ATOM 0 H ILE A 7 1.593 1.880 -9.361 1.00 45.03 H new ATOM 0 HA ILE A 7 2.253 2.361 -11.983 1.00 2.52 H new ATOM 0 HB ILE A 7 3.223 0.593 -10.503 1.00 62.34 H new ATOM 0 HG12 ILE A 7 3.476 -1.133 -12.276 1.00 40.30 H new ATOM 0 HG13 ILE A 7 2.157 -0.403 -13.170 1.00 40.30 H new ATOM 0 HG21 ILE A 7 2.072 -1.578 -10.325 1.00 50.00 H new ATOM 0 HG22 ILE A 7 1.134 -0.272 -9.562 1.00 50.00 H new ATOM 0 HG23 ILE A 7 0.658 -0.893 -11.161 1.00 50.00 H new ATOM 0 HD11 ILE A 7 4.320 0.295 -14.074 1.00 25.14 H new ATOM 0 HD12 ILE A 7 3.449 1.690 -13.394 1.00 25.14 H new ATOM 0 HD13 ILE A 7 4.788 0.949 -12.486 1.00 25.14 H new ATOM 101 N ILE A 8 -0.741 1.112 -11.650 1.00 32.01 N ATOM 102 CA ILE A 8 -1.978 0.793 -12.353 1.00 2.34 C ATOM 103 C ILE A 8 -2.734 2.061 -12.737 1.00 32.54 C ATOM 104 O ILE A 8 -3.481 2.079 -13.716 1.00 4.15 O ATOM 105 CB ILE A 8 -2.896 -0.101 -11.499 1.00 14.54 C ATOM 106 CG1 ILE A 8 -3.392 0.666 -10.271 1.00 21.14 C ATOM 107 CG2 ILE A 8 -2.163 -1.366 -11.080 1.00 34.13 C ATOM 108 CD1 ILE A 8 -4.317 -0.142 -9.387 1.00 5.32 C ATOM 0 H ILE A 8 -0.829 1.145 -10.634 1.00 32.01 H new ATOM 0 HA ILE A 8 -1.698 0.252 -13.257 1.00 2.34 H new ATOM 0 HB ILE A 8 -3.760 -0.387 -12.099 1.00 14.54 H new ATOM 0 HG12 ILE A 8 -2.533 0.990 -9.684 1.00 21.14 H new ATOM 0 HG13 ILE A 8 -3.911 1.566 -10.600 1.00 21.14 H new ATOM 0 HG21 ILE A 8 -2.825 -1.987 -10.477 1.00 34.13 H new ATOM 0 HG22 ILE A 8 -1.855 -1.919 -11.967 1.00 34.13 H new ATOM 0 HG23 ILE A 8 -1.283 -1.100 -10.495 1.00 34.13 H new ATOM 0 HD11 ILE A 8 -4.629 0.464 -8.537 1.00 5.32 H new ATOM 0 HD12 ILE A 8 -5.194 -0.444 -9.959 1.00 5.32 H new ATOM 0 HD13 ILE A 8 -3.795 -1.029 -9.028 1.00 5.32 H new ATOM 120 N LYS A 9 -2.535 3.120 -11.960 1.00 0.01 N ATOM 121 CA LYS A 9 -3.195 4.394 -12.219 1.00 0.11 C ATOM 122 C LYS A 9 -2.269 5.343 -12.973 1.00 71.03 C ATOM 123 O LYS A 9 -2.490 6.554 -12.997 1.00 73.21 O ATOM 124 CB LYS A 9 -3.641 5.038 -10.904 1.00 23.41 C ATOM 125 CG LYS A 9 -4.912 4.435 -10.332 1.00 53.01 C ATOM 126 CD LYS A 9 -5.688 5.449 -9.508 1.00 31.42 C ATOM 127 CE LYS A 9 -7.109 4.978 -9.238 1.00 60.44 C ATOM 128 NZ LYS A 9 -7.783 5.811 -8.204 1.00 61.24 N ATOM 0 H LYS A 9 -1.922 3.121 -11.145 1.00 0.01 H new ATOM 0 HA LYS A 9 -4.071 4.201 -12.838 1.00 0.11 H new ATOM 0 HB2 LYS A 9 -2.840 4.940 -10.171 1.00 23.41 H new ATOM 0 HB3 LYS A 9 -3.796 6.105 -11.066 1.00 23.41 H new ATOM 0 HG2 LYS A 9 -5.539 4.068 -11.144 1.00 53.01 H new ATOM 0 HG3 LYS A 9 -4.660 3.576 -9.710 1.00 53.01 H new ATOM 0 HD2 LYS A 9 -5.174 5.620 -8.562 1.00 31.42 H new ATOM 0 HD3 LYS A 9 -5.714 6.403 -10.034 1.00 31.42 H new ATOM 0 HE2 LYS A 9 -7.685 5.012 -10.163 1.00 60.44 H new ATOM 0 HE3 LYS A 9 -7.091 3.938 -8.911 1.00 60.44 H new ATOM 0 HZ1 LYS A 9 -8.749 5.458 -8.049 1.00 61.24 H new ATOM 0 HZ2 LYS A 9 -7.248 5.759 -7.314 1.00 61.24 H new ATOM 0 HZ3 LYS A 9 -7.823 6.799 -8.526 1.00 61.24 H new ATOM 142 N VAL A 10 -1.232 4.785 -13.590 1.00 11.11 N ATOM 143 CA VAL A 10 -0.274 5.581 -14.348 1.00 12.44 C ATOM 144 C VAL A 10 0.061 4.918 -15.679 1.00 12.13 C ATOM 145 O VAL A 10 0.166 5.587 -16.708 1.00 23.45 O ATOM 146 CB VAL A 10 1.027 5.799 -13.553 1.00 43.42 C ATOM 147 CG1 VAL A 10 2.036 6.577 -14.384 1.00 43.21 C ATOM 148 CG2 VAL A 10 0.738 6.516 -12.243 1.00 54.00 C ATOM 0 H VAL A 10 -1.034 3.784 -13.580 1.00 11.11 H new ATOM 0 HA VAL A 10 -0.743 6.547 -14.535 1.00 12.44 H new ATOM 0 HB VAL A 10 1.457 4.825 -13.320 1.00 43.42 H new ATOM 0 HG11 VAL A 10 2.949 6.722 -13.806 1.00 43.21 H new ATOM 0 HG12 VAL A 10 2.266 6.020 -15.292 1.00 43.21 H new ATOM 0 HG13 VAL A 10 1.617 7.548 -14.650 1.00 43.21 H new ATOM 0 HG21 VAL A 10 1.669 6.661 -11.695 1.00 54.00 H new ATOM 0 HG22 VAL A 10 0.284 7.485 -12.451 1.00 54.00 H new ATOM 0 HG23 VAL A 10 0.054 5.916 -11.643 1.00 54.00 H new ATOM 158 N ILE A 11 0.227 3.600 -15.652 1.00 15.15 N ATOM 159 CA ILE A 11 0.548 2.846 -16.857 1.00 0.02 C ATOM 160 C ILE A 11 -0.430 3.165 -17.982 1.00 50.43 C ATOM 161 O ILE A 11 -0.069 3.141 -19.159 1.00 52.32 O ATOM 162 CB ILE A 11 0.532 1.329 -16.593 1.00 33.23 C ATOM 163 CG1 ILE A 11 0.965 0.566 -17.846 1.00 51.25 C ATOM 164 CG2 ILE A 11 -0.853 0.884 -16.148 1.00 33.45 C ATOM 165 CD1 ILE A 11 2.412 0.795 -18.223 1.00 21.32 C ATOM 0 H ILE A 11 0.144 3.032 -14.809 1.00 15.15 H new ATOM 0 HA ILE A 11 1.553 3.144 -17.157 1.00 0.02 H new ATOM 0 HB ILE A 11 1.239 1.107 -15.793 1.00 33.23 H new ATOM 0 HG12 ILE A 11 0.804 -0.500 -17.686 1.00 51.25 H new ATOM 0 HG13 ILE A 11 0.329 0.863 -18.680 1.00 51.25 H new ATOM 0 HG21 ILE A 11 -0.849 -0.191 -15.965 1.00 33.45 H new ATOM 0 HG22 ILE A 11 -1.126 1.407 -15.231 1.00 33.45 H new ATOM 0 HG23 ILE A 11 -1.578 1.116 -16.928 1.00 33.45 H new ATOM 0 HD11 ILE A 11 2.649 0.223 -19.120 1.00 21.32 H new ATOM 0 HD12 ILE A 11 2.574 1.856 -18.415 1.00 21.32 H new ATOM 0 HD13 ILE A 11 3.057 0.471 -17.406 1.00 21.32 H new ATOM 177 N LYS A 12 -1.670 3.467 -17.613 1.00 74.51 N ATOM 178 CA LYS A 12 -2.702 3.795 -18.590 1.00 63.52 C ATOM 179 C LYS A 12 -2.434 5.154 -19.228 1.00 52.01 C ATOM 180 O LYS A 12 -2.593 5.325 -20.437 1.00 3.12 O ATOM 181 CB LYS A 12 -4.081 3.793 -17.927 1.00 2.12 C ATOM 182 CG LYS A 12 -4.844 2.494 -18.114 1.00 75.42 C ATOM 183 CD LYS A 12 -5.703 2.172 -16.903 1.00 33.24 C ATOM 184 CE LYS A 12 -6.948 1.390 -17.294 1.00 12.44 C ATOM 185 NZ LYS A 12 -7.930 1.316 -16.176 1.00 62.42 N ATOM 0 H LYS A 12 -1.985 3.491 -16.643 1.00 74.51 H new ATOM 0 HA LYS A 12 -2.682 3.036 -19.372 1.00 63.52 H new ATOM 0 HB2 LYS A 12 -3.962 3.984 -16.861 1.00 2.12 H new ATOM 0 HB3 LYS A 12 -4.672 4.613 -18.334 1.00 2.12 H new ATOM 0 HG2 LYS A 12 -5.475 2.566 -19.000 1.00 75.42 H new ATOM 0 HG3 LYS A 12 -4.141 1.680 -18.289 1.00 75.42 H new ATOM 0 HD2 LYS A 12 -5.120 1.595 -16.185 1.00 33.24 H new ATOM 0 HD3 LYS A 12 -5.994 3.097 -16.406 1.00 33.24 H new ATOM 0 HE2 LYS A 12 -7.416 1.861 -18.158 1.00 12.44 H new ATOM 0 HE3 LYS A 12 -6.664 0.382 -17.595 1.00 12.44 H new ATOM 0 HZ1 LYS A 12 -8.764 0.775 -16.482 1.00 62.42 H new ATOM 0 HZ2 LYS A 12 -7.492 0.844 -15.360 1.00 62.42 H new ATOM 0 HZ3 LYS A 12 -8.221 2.277 -15.905 1.00 62.42 H new ATOM 199 N SER A 13 -2.027 6.117 -18.408 1.00 44.51 N ATOM 200 CA SER A 13 -1.739 7.463 -18.892 1.00 72.44 C ATOM 201 C SER A 13 -0.398 7.504 -19.618 1.00 61.43 C ATOM 202 O SER A 13 -0.178 8.342 -20.494 1.00 23.23 O ATOM 203 CB SER A 13 -1.733 8.456 -17.729 1.00 22.22 C ATOM 204 OG SER A 13 -0.993 7.950 -16.631 1.00 0.41 O ATOM 0 H SER A 13 -1.889 5.991 -17.405 1.00 44.51 H new ATOM 0 HA SER A 13 -2.522 7.744 -19.596 1.00 72.44 H new ATOM 0 HB2 SER A 13 -1.303 9.402 -18.057 1.00 22.22 H new ATOM 0 HB3 SER A 13 -2.757 8.662 -17.417 1.00 22.22 H new ATOM 0 HG SER A 13 -0.381 7.251 -16.943 1.00 0.41 H new ATOM 210 N LEU A 14 0.496 6.593 -19.249 1.00 34.24 N ATOM 211 CA LEU A 14 1.817 6.523 -19.864 1.00 14.24 C ATOM 212 C LEU A 14 1.716 6.086 -21.321 1.00 63.43 C ATOM 213 O LEU A 14 2.384 6.641 -22.194 1.00 4.33 O ATOM 214 CB LEU A 14 2.711 5.554 -19.089 1.00 2.13 C ATOM 215 CG LEU A 14 4.167 5.470 -19.549 1.00 72.14 C ATOM 216 CD1 LEU A 14 4.825 6.840 -19.492 1.00 31.31 C ATOM 217 CD2 LEU A 14 4.938 4.470 -18.701 1.00 31.44 C ATOM 0 H LEU A 14 0.330 5.892 -18.527 1.00 34.24 H new ATOM 0 HA LEU A 14 2.259 7.519 -19.833 1.00 14.24 H new ATOM 0 HB2 LEU A 14 2.699 5.842 -18.038 1.00 2.13 H new ATOM 0 HB3 LEU A 14 2.273 4.558 -19.152 1.00 2.13 H new ATOM 0 HG LEU A 14 4.182 5.126 -20.583 1.00 72.14 H new ATOM 0 HD11 LEU A 14 5.861 6.760 -19.823 1.00 31.31 H new ATOM 0 HD12 LEU A 14 4.288 7.529 -20.144 1.00 31.31 H new ATOM 0 HD13 LEU A 14 4.799 7.214 -18.468 1.00 31.31 H new ATOM 0 HD21 LEU A 14 5.972 4.424 -19.043 1.00 31.44 H new ATOM 0 HD22 LEU A 14 4.915 4.784 -17.657 1.00 31.44 H new ATOM 0 HD23 LEU A 14 4.481 3.485 -18.794 1.00 31.44 H new ATOM 229 N ILE A 15 0.876 5.089 -21.578 1.00 22.42 N ATOM 230 CA ILE A 15 0.686 4.579 -22.930 1.00 42.33 C ATOM 231 C ILE A 15 -0.017 5.607 -23.811 1.00 24.21 C ATOM 232 O ILE A 15 0.162 5.620 -25.028 1.00 51.53 O ATOM 233 CB ILE A 15 -0.132 3.274 -22.931 1.00 2.34 C ATOM 234 CG1 ILE A 15 0.564 2.211 -22.079 1.00 32.43 C ATOM 235 CG2 ILE A 15 -0.331 2.774 -24.354 1.00 4.34 C ATOM 236 CD1 ILE A 15 -0.345 1.071 -21.674 1.00 12.42 C ATOM 0 H ILE A 15 0.316 4.618 -20.867 1.00 22.42 H new ATOM 0 HA ILE A 15 1.678 4.376 -23.333 1.00 42.33 H new ATOM 0 HB ILE A 15 -1.112 3.476 -22.498 1.00 2.34 H new ATOM 0 HG12 ILE A 15 1.412 1.809 -22.634 1.00 32.43 H new ATOM 0 HG13 ILE A 15 0.965 2.682 -21.181 1.00 32.43 H new ATOM 0 HG21 ILE A 15 -0.911 1.851 -24.338 1.00 4.34 H new ATOM 0 HG22 ILE A 15 -0.865 3.528 -24.933 1.00 4.34 H new ATOM 0 HG23 ILE A 15 0.640 2.585 -24.812 1.00 4.34 H new ATOM 0 HD11 ILE A 15 0.215 0.355 -21.072 1.00 12.42 H new ATOM 0 HD12 ILE A 15 -1.180 1.461 -21.091 1.00 12.42 H new ATOM 0 HD13 ILE A 15 -0.726 0.575 -22.567 1.00 12.42 H new ATOM 248 N GLU A 16 -0.815 6.467 -23.186 1.00 22.21 N ATOM 249 CA GLU A 16 -1.544 7.499 -23.914 1.00 4.14 C ATOM 250 C GLU A 16 -0.585 8.530 -24.502 1.00 64.12 C ATOM 251 O GLU A 16 -0.544 8.732 -25.715 1.00 43.04 O ATOM 252 CB GLU A 16 -2.550 8.191 -22.991 1.00 62.43 C ATOM 253 CG GLU A 16 -3.904 7.503 -22.943 1.00 22.31 C ATOM 254 CD GLU A 16 -4.651 7.775 -21.652 1.00 24.15 C ATOM 255 OE1 GLU A 16 -4.591 8.923 -21.164 1.00 15.14 O ATOM 256 OE2 GLU A 16 -5.293 6.841 -21.129 1.00 34.30 O ATOM 0 H GLU A 16 -0.973 6.470 -22.178 1.00 22.21 H new ATOM 0 HA GLU A 16 -2.082 7.020 -24.732 1.00 4.14 H new ATOM 0 HB2 GLU A 16 -2.137 8.233 -21.983 1.00 62.43 H new ATOM 0 HB3 GLU A 16 -2.686 9.220 -23.322 1.00 62.43 H new ATOM 0 HG2 GLU A 16 -4.508 7.839 -23.786 1.00 22.31 H new ATOM 0 HG3 GLU A 16 -3.765 6.428 -23.059 1.00 22.31 H new ATOM 263 N GLN A 17 0.184 9.178 -23.633 1.00 51.41 N ATOM 264 CA GLN A 17 1.141 10.189 -24.066 1.00 44.15 C ATOM 265 C GLN A 17 2.137 9.604 -25.062 1.00 64.22 C ATOM 266 O GLN A 17 2.491 10.245 -26.052 1.00 0.00 O ATOM 267 CB GLN A 17 1.886 10.766 -22.861 1.00 42.35 C ATOM 268 CG GLN A 17 2.535 9.708 -21.983 1.00 54.52 C ATOM 269 CD GLN A 17 3.226 10.300 -20.771 1.00 45.31 C ATOM 270 OE1 GLN A 17 2.626 10.439 -19.705 1.00 20.40 O ATOM 271 NE2 GLN A 17 4.497 10.653 -20.928 1.00 11.50 N ATOM 0 H GLN A 17 0.163 9.021 -22.625 1.00 51.41 H new ATOM 0 HA GLN A 17 0.588 10.989 -24.559 1.00 44.15 H new ATOM 0 HB2 GLN A 17 2.654 11.454 -23.215 1.00 42.35 H new ATOM 0 HB3 GLN A 17 1.189 11.349 -22.259 1.00 42.35 H new ATOM 0 HG2 GLN A 17 1.776 8.999 -21.653 1.00 54.52 H new ATOM 0 HG3 GLN A 17 3.260 9.147 -22.572 1.00 54.52 H new ATOM 0 HE21 GLN A 17 4.956 10.520 -21.829 1.00 11.50 H new ATOM 0 HE22 GLN A 17 5.014 11.057 -20.147 1.00 11.50 H new ATOM 280 N PHE A 18 2.587 8.383 -24.793 1.00 70.54 N ATOM 281 CA PHE A 18 3.544 7.711 -25.665 1.00 72.02 C ATOM 282 C PHE A 18 3.030 7.661 -27.101 1.00 14.21 C ATOM 283 O PHE A 18 3.591 8.293 -27.997 1.00 12.24 O ATOM 284 CB PHE A 18 3.818 6.293 -25.160 1.00 61.13 C ATOM 285 CG PHE A 18 5.160 6.140 -24.503 1.00 62.55 C ATOM 286 CD1 PHE A 18 6.201 5.506 -25.163 1.00 74.51 C ATOM 287 CD2 PHE A 18 5.381 6.629 -23.226 1.00 60.02 C ATOM 288 CE1 PHE A 18 7.437 5.363 -24.562 1.00 0.02 C ATOM 289 CE2 PHE A 18 6.615 6.490 -22.620 1.00 22.20 C ATOM 290 CZ PHE A 18 7.644 5.855 -23.288 1.00 61.01 C ATOM 0 H PHE A 18 2.304 7.838 -23.978 1.00 70.54 H new ATOM 0 HA PHE A 18 4.473 8.281 -25.650 1.00 72.02 H new ATOM 0 HB2 PHE A 18 3.040 6.012 -24.450 1.00 61.13 H new ATOM 0 HB3 PHE A 18 3.751 5.598 -25.997 1.00 61.13 H new ATOM 0 HD1 PHE A 18 6.044 5.119 -26.159 1.00 74.51 H new ATOM 0 HD2 PHE A 18 4.580 7.125 -22.698 1.00 60.02 H new ATOM 0 HE1 PHE A 18 8.240 4.867 -25.087 1.00 0.02 H new ATOM 0 HE2 PHE A 18 6.775 6.878 -21.625 1.00 22.20 H new ATOM 0 HZ PHE A 18 8.609 5.743 -22.815 1.00 61.01 H new ATOM 300 N THR A 19 1.957 6.904 -27.313 1.00 44.34 N ATOM 301 CA THR A 19 1.368 6.769 -28.639 1.00 55.42 C ATOM 302 C THR A 19 1.077 8.134 -29.253 1.00 42.12 C ATOM 303 O THR A 19 0.916 9.124 -28.541 1.00 55.32 O ATOM 304 CB THR A 19 0.063 5.952 -28.593 1.00 71.21 C ATOM 305 OG1 THR A 19 -0.915 6.633 -27.799 1.00 5.30 O ATOM 306 CG2 THR A 19 0.313 4.565 -28.019 1.00 41.51 C ATOM 0 H THR A 19 1.479 6.376 -26.583 1.00 44.34 H new ATOM 0 HA THR A 19 2.096 6.243 -29.256 1.00 55.42 H new ATOM 0 HB THR A 19 -0.308 5.845 -29.612 1.00 71.21 H new ATOM 0 HG1 THR A 19 -0.472 7.302 -27.237 1.00 5.30 H new ATOM 0 HG21 THR A 19 -0.623 4.007 -27.996 1.00 41.51 H new ATOM 0 HG22 THR A 19 1.035 4.038 -28.643 1.00 41.51 H new ATOM 0 HG23 THR A 19 0.706 4.656 -27.006 1.00 41.51 H new ATOM 314 N GLY A 20 1.012 8.179 -30.581 1.00 14.25 N ATOM 315 CA GLY A 20 0.740 9.428 -31.268 1.00 11.11 C ATOM 316 C GLY A 20 -0.671 9.492 -31.819 1.00 23.41 C ATOM 317 O GLY A 20 -1.276 10.562 -31.876 1.00 44.53 O ATOM 0 H GLY A 20 1.143 7.373 -31.192 1.00 14.25 H new ATOM 0 HA2 GLY A 20 0.896 10.259 -30.580 1.00 11.11 H new ATOM 0 HA3 GLY A 20 1.451 9.552 -32.084 1.00 11.11 H new ATOM 321 N LYS A 21 -1.197 8.342 -32.227 1.00 40.04 N ATOM 322 CA LYS A 21 -2.545 8.270 -32.778 1.00 33.14 C ATOM 323 C LYS A 21 -3.590 8.483 -31.687 1.00 11.41 C ATOM 324 O LYS A 21 -4.241 9.527 -31.633 1.00 50.21 O ATOM 325 CB LYS A 21 -2.770 6.916 -33.456 1.00 1.43 C ATOM 326 CG LYS A 21 -1.762 6.609 -34.549 1.00 45.32 C ATOM 327 CD LYS A 21 -1.999 7.464 -35.783 1.00 32.11 C ATOM 328 CE LYS A 21 -3.266 7.046 -36.515 1.00 5.43 C ATOM 329 NZ LYS A 21 -3.358 7.670 -37.864 1.00 1.33 N ATOM 0 H LYS A 21 -0.710 7.447 -32.186 1.00 40.04 H new ATOM 0 HA LYS A 21 -2.651 9.063 -33.519 1.00 33.14 H new ATOM 0 HB2 LYS A 21 -2.727 6.130 -32.702 1.00 1.43 H new ATOM 0 HB3 LYS A 21 -3.773 6.894 -33.882 1.00 1.43 H new ATOM 0 HG2 LYS A 21 -0.753 6.782 -34.174 1.00 45.32 H new ATOM 0 HG3 LYS A 21 -1.826 5.555 -34.818 1.00 45.32 H new ATOM 0 HD2 LYS A 21 -2.074 8.512 -35.492 1.00 32.11 H new ATOM 0 HD3 LYS A 21 -1.145 7.380 -36.455 1.00 32.11 H new ATOM 0 HE2 LYS A 21 -3.287 5.961 -36.615 1.00 5.43 H new ATOM 0 HE3 LYS A 21 -4.137 7.329 -35.924 1.00 5.43 H new ATOM 0 HZ1 LYS A 21 -4.235 7.361 -38.331 1.00 1.33 H new ATOM 0 HZ2 LYS A 21 -3.364 8.706 -37.768 1.00 1.33 H new ATOM 0 HZ3 LYS A 21 -2.540 7.380 -38.437 1.00 1.33 H new TER 343 LYS A 21