USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 344 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 VAL N :NH3+ 166:sc= -0.742 (180deg=-1.13) USER MOD Single : A 4 MET CE :methyl -160:sc= -0.0859 (180deg=-0.629) USER MOD Single : A 6 SER OG : rot 180:sc= -0.46 USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0111 (180deg=-0.231) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.129 K(o=-0.13,f=-2.2!) USER MOD Single : A 24 THR OG1 : rot -120:sc= 0.161 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.79 K(o=-2.8,f=-11!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.444 -13.827 0.638 1.00 0.00 N ATOM 2 CA VAL A 1 -7.316 -13.049 1.896 1.00 0.00 C ATOM 3 C VAL A 1 -5.973 -12.342 1.937 1.00 0.00 C ATOM 4 O VAL A 1 -5.021 -12.777 1.324 1.00 0.00 O ATOM 5 CB VAL A 1 -7.403 -13.991 3.106 1.00 0.00 C ATOM 6 CG1 VAL A 1 -8.826 -14.536 3.225 1.00 0.00 C ATOM 7 CG2 VAL A 1 -6.428 -15.154 2.905 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.244 -14.487 0.718 1.00 0.00 H new ATOM 0 H2 VAL A 1 -7.610 -13.177 -0.157 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.568 -14.363 0.471 1.00 0.00 H new ATOM 0 HA VAL A 1 -8.124 -12.318 1.931 1.00 0.00 H new ATOM 0 HB VAL A 1 -7.146 -13.447 4.015 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.889 -15.205 4.083 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.523 -13.708 3.358 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.083 -15.084 2.319 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.484 -15.828 3.760 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.692 -15.697 1.998 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.413 -14.767 2.814 1.00 0.00 H new ATOM 19 N ILE A 2 -5.923 -11.256 2.665 1.00 0.00 N ATOM 20 CA ILE A 2 -4.651 -10.495 2.769 1.00 0.00 C ATOM 21 C ILE A 2 -4.129 -10.115 1.389 1.00 0.00 C ATOM 22 O ILE A 2 -4.541 -10.673 0.392 1.00 0.00 O ATOM 23 CB ILE A 2 -3.606 -11.386 3.472 1.00 0.00 C ATOM 24 CG1 ILE A 2 -4.222 -12.037 4.726 1.00 0.00 C ATOM 25 CG2 ILE A 2 -2.377 -10.511 3.876 1.00 0.00 C ATOM 26 CD1 ILE A 2 -4.943 -10.980 5.578 1.00 0.00 C ATOM 0 H ILE A 2 -6.707 -10.868 3.189 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.829 -9.581 3.335 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.286 -12.175 2.792 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.924 -12.817 4.431 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.441 -12.518 5.315 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.634 -11.135 4.374 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.938 -10.066 2.983 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.700 -9.721 4.554 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.373 -11.455 6.460 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.231 -10.215 5.888 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.737 -10.519 4.991 1.00 0.00 H new ATOM 38 N ALA A 3 -3.235 -9.166 1.359 1.00 0.00 N ATOM 39 CA ALA A 3 -2.676 -8.739 0.055 1.00 0.00 C ATOM 40 C ALA A 3 -1.969 -9.901 -0.627 1.00 0.00 C ATOM 41 O ALA A 3 -1.302 -10.688 0.015 1.00 0.00 O ATOM 42 CB ALA A 3 -1.661 -7.615 0.307 1.00 0.00 C ATOM 0 H ALA A 3 -2.872 -8.674 2.176 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.485 -8.394 -0.589 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.238 -7.287 -0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.160 -6.776 0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.863 -7.983 0.952 1.00 0.00 H new ATOM 48 N MET A 4 -2.128 -9.992 -1.920 1.00 0.00 N ATOM 49 CA MET A 4 -1.471 -11.098 -2.659 1.00 0.00 C ATOM 50 C MET A 4 0.060 -11.048 -2.456 1.00 0.00 C ATOM 51 O MET A 4 0.603 -9.998 -2.193 1.00 0.00 O ATOM 52 CB MET A 4 -1.780 -10.907 -4.156 1.00 0.00 C ATOM 53 CG MET A 4 -3.215 -11.349 -4.436 1.00 0.00 C ATOM 54 SD MET A 4 -3.856 -11.083 -6.108 1.00 0.00 S ATOM 55 CE MET A 4 -3.760 -9.276 -6.105 1.00 0.00 C ATOM 0 H MET A 4 -2.681 -9.351 -2.489 1.00 0.00 H new ATOM 0 HA MET A 4 -1.840 -12.057 -2.295 1.00 0.00 H new ATOM 0 HB2 MET A 4 -1.648 -9.862 -4.436 1.00 0.00 H new ATOM 0 HB3 MET A 4 -1.084 -11.489 -4.760 1.00 0.00 H new ATOM 0 HG2 MET A 4 -3.290 -12.413 -4.212 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.870 -10.829 -3.737 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.419 -8.875 -6.875 1.00 0.00 H new ATOM 0 HE2 MET A 4 -4.068 -8.897 -5.131 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.735 -8.966 -6.307 1.00 0.00 H new ATOM 65 N PRO A 5 0.742 -12.205 -2.569 1.00 0.00 N ATOM 66 CA PRO A 5 2.203 -12.241 -2.394 1.00 0.00 C ATOM 67 C PRO A 5 2.913 -11.465 -3.531 1.00 0.00 C ATOM 68 O PRO A 5 3.583 -12.043 -4.364 1.00 0.00 O ATOM 69 CB PRO A 5 2.569 -13.764 -2.445 1.00 0.00 C ATOM 70 CG PRO A 5 1.292 -14.524 -2.932 1.00 0.00 C ATOM 71 CD PRO A 5 0.112 -13.523 -2.841 1.00 0.00 C ATOM 0 HA PRO A 5 2.519 -11.771 -1.463 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.404 -13.938 -3.124 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.878 -14.120 -1.462 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.420 -14.879 -3.955 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.104 -15.400 -2.312 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.460 -13.503 -3.769 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.580 -13.801 -2.046 1.00 0.00 H new ATOM 79 N SER A 6 2.749 -10.166 -3.531 1.00 0.00 N ATOM 80 CA SER A 6 3.394 -9.347 -4.590 1.00 0.00 C ATOM 81 C SER A 6 3.180 -7.861 -4.323 1.00 0.00 C ATOM 82 O SER A 6 4.065 -7.056 -4.531 1.00 0.00 O ATOM 83 CB SER A 6 2.749 -9.696 -5.945 1.00 0.00 C ATOM 84 OG SER A 6 1.467 -9.085 -5.887 1.00 0.00 O ATOM 0 H SER A 6 2.200 -9.645 -2.847 1.00 0.00 H new ATOM 0 HA SER A 6 4.463 -9.559 -4.599 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.337 -9.310 -6.778 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.671 -10.774 -6.083 1.00 0.00 H new ATOM 0 HG SER A 6 0.984 -9.259 -6.722 1.00 0.00 H new ATOM 90 N VAL A 7 2.002 -7.524 -3.869 1.00 0.00 N ATOM 91 CA VAL A 7 1.711 -6.098 -3.583 1.00 0.00 C ATOM 92 C VAL A 7 2.394 -5.649 -2.294 1.00 0.00 C ATOM 93 O VAL A 7 2.982 -4.590 -2.239 1.00 0.00 O ATOM 94 CB VAL A 7 0.187 -5.938 -3.419 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.129 -4.490 -3.023 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.501 -6.253 -4.748 1.00 0.00 C ATOM 0 H VAL A 7 1.236 -8.173 -3.686 1.00 0.00 H new ATOM 0 HA VAL A 7 2.085 -5.487 -4.405 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.171 -6.620 -2.648 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.206 -4.372 -2.906 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.367 -4.254 -2.081 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.228 -3.814 -3.800 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.579 -6.141 -4.635 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.143 -5.566 -5.515 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.272 -7.277 -5.043 1.00 0.00 H new ATOM 106 N ARG A 8 2.310 -6.465 -1.280 1.00 0.00 N ATOM 107 CA ARG A 8 2.953 -6.089 -0.002 1.00 0.00 C ATOM 108 C ARG A 8 4.468 -5.999 -0.153 1.00 0.00 C ATOM 109 O ARG A 8 5.092 -5.107 0.383 1.00 0.00 O ATOM 110 CB ARG A 8 2.628 -7.165 1.046 1.00 0.00 C ATOM 111 CG ARG A 8 2.990 -6.627 2.438 1.00 0.00 C ATOM 112 CD ARG A 8 3.027 -7.790 3.436 1.00 0.00 C ATOM 113 NE ARG A 8 3.571 -7.296 4.735 1.00 0.00 N ATOM 114 CZ ARG A 8 3.047 -6.238 5.292 1.00 0.00 C ATOM 115 NH1 ARG A 8 3.501 -5.061 4.958 1.00 0.00 N ATOM 116 NH2 ARG A 8 2.089 -6.392 6.164 1.00 0.00 N ATOM 0 H ARG A 8 1.829 -7.364 -1.285 1.00 0.00 H new ATOM 0 HA ARG A 8 2.575 -5.114 0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.570 -7.424 1.005 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.188 -8.077 0.837 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.959 -6.128 2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.258 -5.884 2.755 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.026 -8.197 3.577 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.648 -8.598 3.050 1.00 0.00 H new ATOM 0 HE ARG A 8 4.347 -7.782 5.185 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.252 -4.980 4.273 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.105 -4.222 5.382 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.761 -7.328 6.401 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.668 -5.576 6.609 1.00 0.00 H new ATOM 130 N LYS A 9 5.034 -6.924 -0.881 1.00 0.00 N ATOM 131 CA LYS A 9 6.505 -6.894 -1.069 1.00 0.00 C ATOM 132 C LYS A 9 6.948 -5.538 -1.594 1.00 0.00 C ATOM 133 O LYS A 9 7.984 -5.036 -1.216 1.00 0.00 O ATOM 134 CB LYS A 9 6.893 -7.999 -2.079 1.00 0.00 C ATOM 135 CG LYS A 9 6.961 -9.377 -1.341 1.00 0.00 C ATOM 136 CD LYS A 9 6.445 -10.487 -2.267 1.00 0.00 C ATOM 137 CE LYS A 9 6.517 -11.827 -1.530 1.00 0.00 C ATOM 138 NZ LYS A 9 5.507 -11.873 -0.436 1.00 0.00 N ATOM 0 H LYS A 9 4.545 -7.688 -1.347 1.00 0.00 H new ATOM 0 HA LYS A 9 6.998 -7.067 -0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.162 -8.042 -2.886 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.857 -7.769 -2.534 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.987 -9.589 -1.040 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.363 -9.343 -0.431 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.419 -10.278 -2.569 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.043 -10.526 -3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.342 -12.644 -2.230 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.516 -11.969 -1.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.388 -12.855 -0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.829 -11.285 0.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.598 -11.511 -0.788 1.00 0.00 H new ATOM 152 N TYR A 10 6.166 -4.965 -2.461 1.00 0.00 N ATOM 153 CA TYR A 10 6.545 -3.650 -2.994 1.00 0.00 C ATOM 154 C TYR A 10 6.630 -2.653 -1.841 1.00 0.00 C ATOM 155 O TYR A 10 7.592 -1.933 -1.694 1.00 0.00 O ATOM 156 CB TYR A 10 5.462 -3.210 -4.002 1.00 0.00 C ATOM 157 CG TYR A 10 5.525 -1.699 -4.205 1.00 0.00 C ATOM 158 CD1 TYR A 10 6.331 -1.147 -5.172 1.00 0.00 C ATOM 159 CD2 TYR A 10 4.791 -0.868 -3.392 1.00 0.00 C ATOM 160 CE1 TYR A 10 6.402 0.222 -5.327 1.00 0.00 C ATOM 161 CE2 TYR A 10 4.858 0.493 -3.535 1.00 0.00 C ATOM 162 CZ TYR A 10 5.664 1.056 -4.509 1.00 0.00 C ATOM 163 OH TYR A 10 5.732 2.425 -4.659 1.00 0.00 O ATOM 0 H TYR A 10 5.291 -5.352 -2.815 1.00 0.00 H new ATOM 0 HA TYR A 10 7.513 -3.696 -3.492 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.610 -3.720 -4.954 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.475 -3.496 -3.637 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.913 -1.790 -5.815 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.154 -1.293 -2.631 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.038 0.644 -6.091 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.278 1.130 -2.884 1.00 0.00 H new ATOM 0 HH TYR A 10 5.147 2.856 -4.001 1.00 0.00 H new ATOM 173 N ALA A 11 5.605 -2.637 -1.059 1.00 0.00 N ATOM 174 CA ALA A 11 5.572 -1.715 0.094 1.00 0.00 C ATOM 175 C ALA A 11 6.859 -1.811 0.890 1.00 0.00 C ATOM 176 O ALA A 11 7.427 -0.815 1.297 1.00 0.00 O ATOM 177 CB ALA A 11 4.398 -2.134 1.000 1.00 0.00 C ATOM 0 H ALA A 11 4.780 -3.227 -1.168 1.00 0.00 H new ATOM 0 HA ALA A 11 5.455 -0.691 -0.260 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.349 -1.469 1.862 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.465 -2.071 0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.549 -3.159 1.340 1.00 0.00 H new ATOM 183 N ARG A 12 7.292 -3.013 1.096 1.00 0.00 N ATOM 184 CA ARG A 12 8.537 -3.221 1.859 1.00 0.00 C ATOM 185 C ARG A 12 9.712 -2.530 1.185 1.00 0.00 C ATOM 186 O ARG A 12 10.501 -1.872 1.834 1.00 0.00 O ATOM 187 CB ARG A 12 8.819 -4.727 1.931 1.00 0.00 C ATOM 188 CG ARG A 12 7.677 -5.412 2.685 1.00 0.00 C ATOM 189 CD ARG A 12 8.075 -6.856 3.002 1.00 0.00 C ATOM 190 NE ARG A 12 9.075 -6.856 4.112 1.00 0.00 N ATOM 191 CZ ARG A 12 9.266 -7.943 4.807 1.00 0.00 C ATOM 192 NH1 ARG A 12 9.392 -9.082 4.178 1.00 0.00 N ATOM 193 NH2 ARG A 12 9.323 -7.861 6.111 1.00 0.00 N ATOM 0 H ARG A 12 6.835 -3.863 0.767 1.00 0.00 H new ATOM 0 HA ARG A 12 8.414 -2.799 2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.909 -5.142 0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.767 -4.909 2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.459 -4.872 3.606 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.768 -5.397 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.196 -7.434 3.288 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.496 -7.333 2.117 1.00 0.00 H new ATOM 0 HE ARG A 12 9.605 -6.011 4.325 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.340 -9.111 3.160 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.542 -9.942 4.706 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.219 -6.956 6.570 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.472 -8.702 6.669 1.00 0.00 H new ATOM 207 N GLU A 13 9.812 -2.686 -0.108 1.00 0.00 N ATOM 208 CA GLU A 13 10.936 -2.035 -0.826 1.00 0.00 C ATOM 209 C GLU A 13 10.970 -0.544 -0.514 1.00 0.00 C ATOM 210 O GLU A 13 12.023 0.033 -0.332 1.00 0.00 O ATOM 211 CB GLU A 13 10.734 -2.220 -2.341 1.00 0.00 C ATOM 212 CG GLU A 13 10.964 -3.689 -2.706 1.00 0.00 C ATOM 213 CD GLU A 13 10.903 -3.845 -4.229 1.00 0.00 C ATOM 214 OE1 GLU A 13 9.887 -3.446 -4.773 1.00 0.00 O ATOM 215 OE2 GLU A 13 11.875 -4.355 -4.760 1.00 0.00 O ATOM 0 H GLU A 13 9.172 -3.229 -0.688 1.00 0.00 H new ATOM 0 HA GLU A 13 11.874 -2.489 -0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.726 -1.916 -2.625 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.426 -1.584 -2.892 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.933 -4.022 -2.333 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.208 -4.316 -2.234 1.00 0.00 H new ATOM 222 N LYS A 14 9.805 0.052 -0.455 1.00 0.00 N ATOM 223 CA LYS A 14 9.735 1.510 -0.158 1.00 0.00 C ATOM 224 C LYS A 14 9.683 1.750 1.351 1.00 0.00 C ATOM 225 O LYS A 14 9.687 2.878 1.804 1.00 0.00 O ATOM 226 CB LYS A 14 8.442 2.075 -0.802 1.00 0.00 C ATOM 227 CG LYS A 14 8.208 1.418 -2.176 1.00 0.00 C ATOM 228 CD LYS A 14 9.436 1.625 -3.085 1.00 0.00 C ATOM 229 CE LYS A 14 9.749 3.125 -3.215 1.00 0.00 C ATOM 230 NZ LYS A 14 10.502 3.391 -4.473 1.00 0.00 N ATOM 0 H LYS A 14 8.906 -0.407 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 14 10.620 2.003 -0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.589 1.887 -0.150 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.525 3.156 -0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.017 0.352 -2.049 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.323 1.847 -2.646 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.297 1.100 -2.671 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.246 1.198 -4.070 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.822 3.698 -3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.333 3.457 -2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.706 4.408 -4.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.395 2.858 -4.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.931 3.092 -5.289 1.00 0.00 H new ATOM 244 N GLY A 15 9.641 0.680 2.104 1.00 0.00 N ATOM 245 CA GLY A 15 9.589 0.831 3.587 1.00 0.00 C ATOM 246 C GLY A 15 8.227 1.373 4.018 1.00 0.00 C ATOM 247 O GLY A 15 7.994 1.622 5.186 1.00 0.00 O ATOM 0 H GLY A 15 9.640 -0.280 1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.772 -0.132 4.064 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.378 1.506 3.918 1.00 0.00 H new ATOM 251 N VAL A 16 7.351 1.545 3.066 1.00 0.00 N ATOM 252 CA VAL A 16 6.002 2.068 3.394 1.00 0.00 C ATOM 253 C VAL A 16 5.153 0.992 4.070 1.00 0.00 C ATOM 254 O VAL A 16 5.096 -0.133 3.619 1.00 0.00 O ATOM 255 CB VAL A 16 5.325 2.498 2.074 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.846 2.814 2.325 1.00 0.00 C ATOM 257 CG2 VAL A 16 6.017 3.756 1.547 1.00 0.00 C ATOM 0 H VAL A 16 7.514 1.346 2.079 1.00 0.00 H new ATOM 0 HA VAL A 16 6.094 2.910 4.080 1.00 0.00 H new ATOM 0 HB VAL A 16 5.405 1.689 1.348 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.375 3.117 1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.345 1.927 2.713 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.765 3.623 3.051 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.546 4.067 0.615 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.929 4.555 2.283 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.071 3.543 1.367 1.00 0.00 H new ATOM 267 N ASP A 17 4.509 1.365 5.149 1.00 0.00 N ATOM 268 CA ASP A 17 3.657 0.387 5.874 1.00 0.00 C ATOM 269 C ASP A 17 2.267 0.313 5.245 1.00 0.00 C ATOM 270 O ASP A 17 1.479 1.228 5.362 1.00 0.00 O ATOM 271 CB ASP A 17 3.514 0.856 7.328 1.00 0.00 C ATOM 272 CG ASP A 17 2.837 -0.246 8.150 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.987 -0.905 7.575 1.00 0.00 O ATOM 274 OD2 ASP A 17 3.209 -0.366 9.305 1.00 0.00 O ATOM 0 H ASP A 17 4.539 2.301 5.553 1.00 0.00 H new ATOM 0 HA ASP A 17 4.120 -0.599 5.822 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.494 1.088 7.746 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.925 1.772 7.371 1.00 0.00 H new ATOM 279 N ILE A 18 1.998 -0.782 4.591 1.00 0.00 N ATOM 280 CA ILE A 18 0.670 -0.949 3.942 1.00 0.00 C ATOM 281 C ILE A 18 -0.460 -0.498 4.863 1.00 0.00 C ATOM 282 O ILE A 18 -1.406 0.137 4.443 1.00 0.00 O ATOM 283 CB ILE A 18 0.501 -2.444 3.612 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.629 -2.628 2.602 1.00 0.00 C ATOM 285 CG2 ILE A 18 0.157 -3.240 4.900 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.662 -4.089 2.126 1.00 0.00 C ATOM 0 H ILE A 18 2.640 -1.567 4.478 1.00 0.00 H new ATOM 0 HA ILE A 18 0.624 -0.336 3.042 1.00 0.00 H new ATOM 0 HB ILE A 18 1.436 -2.814 3.192 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.583 -2.361 3.056 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.483 -1.961 1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.040 -4.296 4.655 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.962 -3.123 5.626 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.772 -2.861 5.325 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.469 -4.219 1.405 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.289 -4.340 1.655 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.829 -4.746 2.980 1.00 0.00 H new ATOM 298 N ARG A 19 -0.323 -0.843 6.096 1.00 0.00 N ATOM 299 CA ARG A 19 -1.357 -0.468 7.101 1.00 0.00 C ATOM 300 C ARG A 19 -1.740 1.018 7.026 1.00 0.00 C ATOM 301 O ARG A 19 -2.882 1.353 6.793 1.00 0.00 O ATOM 302 CB ARG A 19 -0.774 -0.753 8.500 1.00 0.00 C ATOM 303 CG ARG A 19 -1.910 -0.725 9.559 1.00 0.00 C ATOM 304 CD ARG A 19 -2.629 -2.091 9.626 1.00 0.00 C ATOM 305 NE ARG A 19 -3.632 -2.175 8.528 1.00 0.00 N ATOM 306 CZ ARG A 19 -4.276 -3.291 8.337 1.00 0.00 C ATOM 307 NH1 ARG A 19 -4.318 -4.171 9.301 1.00 0.00 N ATOM 308 NH2 ARG A 19 -4.865 -3.493 7.189 1.00 0.00 N ATOM 0 H ARG A 19 0.465 -1.374 6.465 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.257 -1.049 6.900 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.281 -1.725 8.508 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.016 -0.010 8.747 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.496 -0.478 10.537 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.627 0.057 9.310 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.905 -2.901 9.535 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.120 -2.209 10.592 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.813 -1.367 7.932 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.851 -3.979 10.187 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.818 -5.050 9.168 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.816 -2.782 6.459 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.374 -4.361 7.023 1.00 0.00 H new ATOM 322 N LEU A 20 -0.775 1.879 7.225 1.00 0.00 N ATOM 323 CA LEU A 20 -1.064 3.340 7.174 1.00 0.00 C ATOM 324 C LEU A 20 -1.714 3.761 5.862 1.00 0.00 C ATOM 325 O LEU A 20 -2.499 4.685 5.834 1.00 0.00 O ATOM 326 CB LEU A 20 0.260 4.108 7.305 1.00 0.00 C ATOM 327 CG LEU A 20 0.966 3.721 8.614 1.00 0.00 C ATOM 328 CD1 LEU A 20 2.289 4.499 8.708 1.00 0.00 C ATOM 329 CD2 LEU A 20 0.070 4.081 9.820 1.00 0.00 C ATOM 0 H LEU A 20 0.196 1.633 7.420 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.754 3.564 7.987 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.905 3.885 6.455 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.070 5.181 7.288 1.00 0.00 H new ATOM 0 HG LEU A 20 1.160 2.648 8.625 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.802 4.234 9.633 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.921 4.246 7.857 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.083 5.569 8.701 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.576 3.804 10.745 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.126 5.153 9.821 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.873 3.540 9.747 1.00 0.00 H new ATOM 341 N VAL A 21 -1.385 3.088 4.808 1.00 0.00 N ATOM 342 CA VAL A 21 -1.989 3.462 3.503 1.00 0.00 C ATOM 343 C VAL A 21 -3.512 3.504 3.575 1.00 0.00 C ATOM 344 O VAL A 21 -4.135 2.678 4.207 1.00 0.00 O ATOM 345 CB VAL A 21 -1.556 2.442 2.441 1.00 0.00 C ATOM 346 CG1 VAL A 21 -1.941 2.963 1.050 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.036 2.277 2.497 1.00 0.00 C ATOM 0 H VAL A 21 -0.733 2.304 4.787 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.641 4.461 3.240 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.047 1.487 2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.635 2.241 0.293 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.021 3.105 1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.441 3.914 0.867 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.279 1.554 1.745 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.442 3.237 2.300 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.255 1.923 3.486 1.00 0.00 H new ATOM 357 N GLN A 22 -4.073 4.490 2.909 1.00 0.00 N ATOM 358 CA GLN A 22 -5.552 4.654 2.890 1.00 0.00 C ATOM 359 C GLN A 22 -6.022 4.954 1.465 1.00 0.00 C ATOM 360 O GLN A 22 -6.522 6.027 1.190 1.00 0.00 O ATOM 361 CB GLN A 22 -5.893 5.861 3.776 1.00 0.00 C ATOM 362 CG GLN A 22 -5.721 5.482 5.252 1.00 0.00 C ATOM 363 CD GLN A 22 -5.588 6.755 6.095 1.00 0.00 C ATOM 364 OE1 GLN A 22 -5.247 7.809 5.598 1.00 0.00 O ATOM 365 NE2 GLN A 22 -5.852 6.699 7.372 1.00 0.00 N ATOM 0 H GLN A 22 -3.558 5.190 2.375 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.036 3.745 3.246 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.245 6.701 3.528 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.918 6.183 3.590 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.576 4.897 5.590 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.837 4.856 5.377 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.139 5.816 7.795 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.771 7.538 7.947 1.00 0.00 H new ATOM 374 N GLY A 23 -5.853 4.002 0.583 1.00 0.00 N ATOM 375 CA GLY A 23 -6.286 4.221 -0.838 1.00 0.00 C ATOM 376 C GLY A 23 -7.763 3.887 -1.039 1.00 0.00 C ATOM 377 O GLY A 23 -8.628 4.495 -0.440 1.00 0.00 O ATOM 0 H GLY A 23 -5.439 3.091 0.778 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.107 5.260 -1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.680 3.604 -1.502 1.00 0.00 H new ATOM 381 N THR A 24 -8.019 2.917 -1.887 1.00 0.00 N ATOM 382 CA THR A 24 -9.422 2.514 -2.158 1.00 0.00 C ATOM 383 C THR A 24 -9.848 1.368 -1.250 1.00 0.00 C ATOM 384 O THR A 24 -10.631 1.551 -0.339 1.00 0.00 O ATOM 385 CB THR A 24 -9.487 2.050 -3.622 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.202 1.530 -3.904 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.628 3.248 -4.573 1.00 0.00 C ATOM 0 H THR A 24 -7.311 2.391 -2.400 1.00 0.00 H new ATOM 0 HA THR A 24 -10.091 3.354 -1.972 1.00 0.00 H new ATOM 0 HB THR A 24 -10.319 1.358 -3.752 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.800 2.035 -4.641 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.672 2.892 -5.602 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.542 3.793 -4.338 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.770 3.910 -4.454 1.00 0.00 H new ATOM 395 N GLY A 25 -9.328 0.203 -1.523 1.00 0.00 N ATOM 396 CA GLY A 25 -9.688 -0.985 -0.688 1.00 0.00 C ATOM 397 C GLY A 25 -8.704 -1.142 0.464 1.00 0.00 C ATOM 398 O GLY A 25 -7.924 -2.066 0.490 1.00 0.00 O ATOM 0 H GLY A 25 -8.673 0.020 -2.283 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.699 -0.870 -0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.684 -1.885 -1.303 1.00 0.00 H new ATOM 402 N LYS A 26 -8.763 -0.234 1.395 1.00 0.00 N ATOM 403 CA LYS A 26 -7.838 -0.314 2.554 1.00 0.00 C ATOM 404 C LYS A 26 -8.119 -1.568 3.379 1.00 0.00 C ATOM 405 O LYS A 26 -8.667 -1.494 4.460 1.00 0.00 O ATOM 406 CB LYS A 26 -8.075 0.919 3.441 1.00 0.00 C ATOM 407 CG LYS A 26 -6.974 0.995 4.510 1.00 0.00 C ATOM 408 CD LYS A 26 -7.422 1.942 5.624 1.00 0.00 C ATOM 409 CE LYS A 26 -6.283 2.108 6.630 1.00 0.00 C ATOM 410 NZ LYS A 26 -6.767 2.799 7.856 1.00 0.00 N ATOM 0 H LYS A 26 -9.408 0.556 1.403 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.810 -0.351 2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.071 1.824 2.834 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -9.055 0.857 3.915 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.776 0.003 4.917 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.043 1.350 4.067 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.698 2.910 5.206 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.307 1.545 6.121 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.876 1.131 6.892 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.472 2.680 6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.981 2.904 8.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.134 3.739 7.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.525 2.238 8.294 1.00 0.00 H new ATOM 424 N ASN A 27 -7.728 -2.695 2.856 1.00 0.00 N ATOM 425 CA ASN A 27 -7.958 -3.964 3.584 1.00 0.00 C ATOM 426 C ASN A 27 -7.299 -5.118 2.850 1.00 0.00 C ATOM 427 O ASN A 27 -6.409 -4.922 2.049 1.00 0.00 O ATOM 428 CB ASN A 27 -9.476 -4.219 3.642 1.00 0.00 C ATOM 429 CG ASN A 27 -10.027 -4.306 2.218 1.00 0.00 C ATOM 430 OD1 ASN A 27 -9.420 -3.835 1.276 1.00 0.00 O ATOM 431 ND2 ASN A 27 -11.172 -4.894 2.016 1.00 0.00 N ATOM 0 H ASN A 27 -7.259 -2.789 1.955 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.535 -3.890 4.586 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.681 -5.144 4.181 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.971 -3.416 4.188 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.554 -4.957 1.072 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.687 -5.291 2.802 1.00 0.00 H new ATOM 438 N GLY A 28 -7.740 -6.301 3.129 1.00 0.00 N ATOM 439 CA GLY A 28 -7.140 -7.475 2.445 1.00 0.00 C ATOM 440 C GLY A 28 -7.216 -7.294 0.929 1.00 0.00 C ATOM 441 O GLY A 28 -6.658 -8.072 0.178 1.00 0.00 O ATOM 0 H GLY A 28 -8.484 -6.511 3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.101 -7.594 2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.665 -8.384 2.737 1.00 0.00 H new ATOM 445 N ARG A 29 -7.913 -6.255 0.504 1.00 0.00 N ATOM 446 CA ARG A 29 -8.053 -5.984 -0.969 1.00 0.00 C ATOM 447 C ARG A 29 -7.409 -4.655 -1.359 1.00 0.00 C ATOM 448 O ARG A 29 -7.994 -3.868 -2.078 1.00 0.00 O ATOM 449 CB ARG A 29 -9.551 -5.913 -1.305 1.00 0.00 C ATOM 450 CG ARG A 29 -10.266 -7.136 -0.707 1.00 0.00 C ATOM 451 CD ARG A 29 -9.659 -8.420 -1.288 1.00 0.00 C ATOM 452 NE ARG A 29 -10.632 -9.536 -1.109 1.00 0.00 N ATOM 453 CZ ARG A 29 -10.726 -10.131 0.053 1.00 0.00 C ATOM 454 NH1 ARG A 29 -9.635 -10.554 0.637 1.00 0.00 N ATOM 455 NH2 ARG A 29 -11.904 -10.287 0.587 1.00 0.00 N ATOM 0 H ARG A 29 -8.388 -5.588 1.112 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.554 -6.783 -1.517 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.982 -4.995 -0.906 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.692 -5.888 -2.386 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.167 -7.133 0.378 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.332 -7.092 -0.930 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.431 -8.285 -2.345 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.720 -8.654 -0.786 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.220 -9.834 -1.887 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.730 -10.418 0.187 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.689 -11.020 1.543 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.734 -9.948 0.100 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.997 -10.748 1.492 1.00 0.00 H new ATOM 469 N VAL A 30 -6.217 -4.424 -0.881 1.00 0.00 N ATOM 470 CA VAL A 30 -5.530 -3.149 -1.224 1.00 0.00 C ATOM 471 C VAL A 30 -5.071 -3.199 -2.682 1.00 0.00 C ATOM 472 O VAL A 30 -4.914 -4.265 -3.242 1.00 0.00 O ATOM 473 CB VAL A 30 -4.300 -2.977 -0.265 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.221 -2.106 -0.919 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.763 -2.285 1.021 1.00 0.00 C ATOM 0 H VAL A 30 -5.694 -5.056 -0.274 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.206 -2.302 -1.103 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.886 -3.962 -0.050 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.377 -1.999 -0.237 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.884 -2.576 -1.843 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.634 -1.122 -1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.914 -2.161 1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.179 -1.307 0.778 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.526 -2.893 1.507 1.00 0.00 H new ATOM 485 N LEU A 31 -4.861 -2.038 -3.278 1.00 0.00 N ATOM 486 CA LEU A 31 -4.410 -2.013 -4.717 1.00 0.00 C ATOM 487 C LEU A 31 -2.925 -1.671 -4.825 1.00 0.00 C ATOM 488 O LEU A 31 -2.283 -1.357 -3.843 1.00 0.00 O ATOM 489 CB LEU A 31 -5.227 -0.919 -5.462 1.00 0.00 C ATOM 490 CG LEU A 31 -6.547 -1.507 -5.962 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.430 -1.878 -4.768 1.00 0.00 C ATOM 492 CD2 LEU A 31 -7.265 -0.458 -6.810 1.00 0.00 C ATOM 0 H LEU A 31 -4.980 -1.124 -2.840 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.570 -2.998 -5.155 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.422 -0.080 -4.794 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.650 -0.530 -6.302 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.349 -2.399 -6.556 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.370 -2.297 -5.127 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.916 -2.615 -4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.633 -0.986 -4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.208 -0.867 -7.172 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.461 0.427 -6.205 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.638 -0.185 -7.659 1.00 0.00 H new ATOM 504 N LYS A 32 -2.399 -1.765 -6.017 1.00 0.00 N ATOM 505 CA LYS A 32 -0.964 -1.444 -6.197 1.00 0.00 C ATOM 506 C LYS A 32 -0.810 0.061 -6.256 1.00 0.00 C ATOM 507 O LYS A 32 0.170 0.611 -5.794 1.00 0.00 O ATOM 508 CB LYS A 32 -0.463 -2.051 -7.514 1.00 0.00 C ATOM 509 CG LYS A 32 1.069 -1.988 -7.531 1.00 0.00 C ATOM 510 CD LYS A 32 1.602 -2.738 -8.753 1.00 0.00 C ATOM 511 CE LYS A 32 3.129 -2.641 -8.769 1.00 0.00 C ATOM 512 NZ LYS A 32 3.673 -3.159 -10.056 1.00 0.00 N ATOM 0 H LYS A 32 -2.898 -2.047 -6.861 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.386 -1.852 -5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.800 -3.083 -7.607 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.873 -1.504 -8.363 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.400 -0.950 -7.557 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.471 -2.428 -6.618 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.291 -3.782 -8.719 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.188 -2.312 -9.667 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.435 -1.604 -8.630 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.544 -3.210 -7.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.710 -3.085 -10.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.397 -4.155 -10.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.291 -2.599 -10.845 1.00 0.00 H new ATOM 526 N GLU A 33 -1.799 0.705 -6.829 1.00 0.00 N ATOM 527 CA GLU A 33 -1.742 2.174 -6.931 1.00 0.00 C ATOM 528 C GLU A 33 -2.058 2.763 -5.572 1.00 0.00 C ATOM 529 O GLU A 33 -1.962 3.953 -5.355 1.00 0.00 O ATOM 530 CB GLU A 33 -2.807 2.639 -7.943 1.00 0.00 C ATOM 531 CG GLU A 33 -2.470 2.077 -9.329 1.00 0.00 C ATOM 532 CD GLU A 33 -1.320 2.881 -9.937 1.00 0.00 C ATOM 533 OE1 GLU A 33 -1.458 4.093 -9.958 1.00 0.00 O ATOM 534 OE2 GLU A 33 -0.366 2.239 -10.341 1.00 0.00 O ATOM 0 H GLU A 33 -2.632 0.269 -7.224 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.753 2.497 -7.257 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.795 2.299 -7.631 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.841 3.728 -7.978 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.192 1.026 -9.250 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.345 2.127 -9.977 1.00 0.00 H new ATOM 541 N ASP A 34 -2.434 1.890 -4.676 1.00 0.00 N ATOM 542 CA ASP A 34 -2.775 2.312 -3.311 1.00 0.00 C ATOM 543 C ASP A 34 -1.522 2.849 -2.617 1.00 0.00 C ATOM 544 O ASP A 34 -1.495 3.969 -2.137 1.00 0.00 O ATOM 545 CB ASP A 34 -3.281 1.040 -2.579 1.00 0.00 C ATOM 546 CG ASP A 34 -4.347 1.390 -1.553 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.031 2.178 -0.680 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.431 0.832 -1.703 1.00 0.00 O ATOM 0 H ASP A 34 -2.517 0.888 -4.847 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.530 3.098 -3.307 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.687 0.336 -3.305 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.446 0.543 -2.086 1.00 0.00 H new ATOM 553 N ILE A 35 -0.505 2.029 -2.590 1.00 0.00 N ATOM 554 CA ILE A 35 0.751 2.440 -1.947 1.00 0.00 C ATOM 555 C ILE A 35 1.507 3.428 -2.825 1.00 0.00 C ATOM 556 O ILE A 35 2.188 4.311 -2.332 1.00 0.00 O ATOM 557 CB ILE A 35 1.600 1.188 -1.727 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.706 0.074 -1.167 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.709 1.529 -0.705 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.550 -1.053 -0.564 1.00 0.00 C ATOM 0 H ILE A 35 -0.502 1.091 -2.991 1.00 0.00 H new ATOM 0 HA ILE A 35 0.536 2.931 -0.998 1.00 0.00 H new ATOM 0 HB ILE A 35 2.047 0.855 -2.664 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.042 0.483 -0.406 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.074 -0.324 -1.961 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.328 0.649 -0.533 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.328 2.337 -1.096 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.254 1.842 0.235 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.893 -1.831 -0.174 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.196 -1.476 -1.334 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.163 -0.656 0.245 1.00 0.00 H new ATOM 572 N ASP A 36 1.380 3.274 -4.115 1.00 0.00 N ATOM 573 CA ASP A 36 2.089 4.205 -5.024 1.00 0.00 C ATOM 574 C ASP A 36 1.788 5.638 -4.626 1.00 0.00 C ATOM 575 O ASP A 36 2.652 6.491 -4.635 1.00 0.00 O ATOM 576 CB ASP A 36 1.577 3.977 -6.451 1.00 0.00 C ATOM 577 CG ASP A 36 2.425 4.794 -7.432 1.00 0.00 C ATOM 578 OD1 ASP A 36 3.568 5.041 -7.085 1.00 0.00 O ATOM 579 OD2 ASP A 36 1.879 5.121 -8.473 1.00 0.00 O ATOM 0 H ASP A 36 0.822 2.552 -4.570 1.00 0.00 H new ATOM 0 HA ASP A 36 3.163 4.027 -4.966 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.629 2.918 -6.703 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.530 4.272 -6.525 1.00 0.00 H new ATOM 584 N ALA A 37 0.551 5.871 -4.280 1.00 0.00 N ATOM 585 CA ALA A 37 0.151 7.234 -3.873 1.00 0.00 C ATOM 586 C ALA A 37 0.728 7.574 -2.505 1.00 0.00 C ATOM 587 O ALA A 37 1.120 8.697 -2.257 1.00 0.00 O ATOM 588 CB ALA A 37 -1.381 7.290 -3.791 1.00 0.00 C ATOM 0 H ALA A 37 -0.193 5.174 -4.264 1.00 0.00 H new ATOM 0 HA ALA A 37 0.527 7.950 -4.604 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.693 8.291 -3.491 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.806 7.054 -4.766 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.733 6.565 -3.057 1.00 0.00 H new ATOM 594 N PHE A 38 0.767 6.589 -1.632 1.00 0.00 N ATOM 595 CA PHE A 38 1.316 6.831 -0.268 1.00 0.00 C ATOM 596 C PHE A 38 2.552 7.711 -0.308 1.00 0.00 C ATOM 597 O PHE A 38 2.540 8.837 0.148 1.00 0.00 O ATOM 598 CB PHE A 38 1.734 5.500 0.335 1.00 0.00 C ATOM 599 CG PHE A 38 2.125 5.731 1.777 1.00 0.00 C ATOM 600 CD1 PHE A 38 1.154 5.790 2.738 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.454 5.861 2.141 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.490 5.969 4.063 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.796 6.045 3.467 1.00 0.00 C ATOM 604 CZ PHE A 38 2.809 6.097 4.427 1.00 0.00 C ATOM 0 H PHE A 38 0.444 5.638 -1.810 1.00 0.00 H new ATOM 0 HA PHE A 38 0.541 7.324 0.318 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.916 4.782 0.274 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.570 5.077 -0.222 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.116 5.696 2.457 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.226 5.819 1.387 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.716 6.009 4.815 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.833 6.148 3.750 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.072 6.238 5.465 1.00 0.00 H new ATOM 614 N LEU A 39 3.603 7.173 -0.862 1.00 0.00 N ATOM 615 CA LEU A 39 4.861 7.948 -0.948 1.00 0.00 C ATOM 616 C LEU A 39 4.782 9.038 -2.013 1.00 0.00 C ATOM 617 O LEU A 39 5.465 10.039 -1.925 1.00 0.00 O ATOM 618 CB LEU A 39 5.997 6.972 -1.318 1.00 0.00 C ATOM 619 CG LEU A 39 7.373 7.660 -1.103 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.802 7.524 0.367 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.427 6.985 -1.990 1.00 0.00 C ATOM 0 H LEU A 39 3.640 6.233 -1.256 1.00 0.00 H new ATOM 0 HA LEU A 39 5.042 8.431 0.013 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.930 6.073 -0.706 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.895 6.658 -2.357 1.00 0.00 H new ATOM 0 HG LEU A 39 7.286 8.715 -1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.768 8.009 0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.059 7.998 1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.884 6.468 0.626 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.393 7.468 -1.839 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.503 5.930 -1.726 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.135 7.077 -3.036 1.00 0.00 H new ATOM 633 N ALA A 40 3.938 8.834 -3.004 1.00 0.00 N ATOM 634 CA ALA A 40 3.803 9.852 -4.086 1.00 0.00 C ATOM 635 C ALA A 40 2.346 10.037 -4.490 1.00 0.00 C ATOM 636 O ALA A 40 1.924 9.574 -5.531 1.00 0.00 O ATOM 637 CB ALA A 40 4.594 9.365 -5.308 1.00 0.00 C ATOM 0 H ALA A 40 3.344 8.011 -3.104 1.00 0.00 H new ATOM 0 HA ALA A 40 4.184 10.806 -3.721 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.508 10.096 -6.112 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.643 9.244 -5.038 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.193 8.408 -5.643 1.00 0.00 H new ATOM 643 N GLY A 41 1.604 10.724 -3.659 1.00 0.00 N ATOM 644 CA GLY A 41 0.156 10.963 -3.967 1.00 0.00 C ATOM 645 C GLY A 41 -0.013 12.303 -4.684 1.00 0.00 C ATOM 646 O GLY A 41 -1.032 12.952 -4.569 1.00 0.00 O ATOM 0 H GLY A 41 1.934 11.129 -2.783 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.229 10.156 -4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.426 10.959 -3.045 1.00 0.00 H new ATOM 650 N GLY A 42 0.999 12.689 -5.416 1.00 0.00 N ATOM 651 CA GLY A 42 0.919 13.984 -6.150 1.00 0.00 C ATOM 652 C GLY A 42 0.066 13.834 -7.412 1.00 0.00 C ATOM 653 O GLY A 42 -0.492 12.784 -7.667 1.00 0.00 O ATOM 0 H GLY A 42 1.868 12.169 -5.536 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.490 14.749 -5.503 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.921 14.319 -6.419 1.00 0.00 H new ATOM 657 N ALA A 43 -0.022 14.892 -8.171 1.00 0.00 N ATOM 658 CA ALA A 43 -0.832 14.836 -9.413 1.00 0.00 C ATOM 659 C ALA A 43 -0.214 13.871 -10.422 1.00 0.00 C ATOM 660 CB ALA A 43 -0.864 16.244 -10.029 1.00 0.00 C ATOM 0 H ALA A 43 0.431 15.787 -7.983 1.00 0.00 H new ATOM 0 HA ALA A 43 -1.836 14.489 -9.170 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.455 16.227 -10.945 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.312 16.941 -9.321 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.152 16.564 -10.259 1.00 0.00 H new TER 666 ALA A 43