USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 231 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0266) USER MOD Single : A 10 THR OG1 : rot 69:sc= 0.654 USER MOD Single : A 11 THR OG1 : rot -79:sc= 0.561 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -166:sc= -0.49 (180deg=-0.794) USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0569) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 1.674 1.146 -2.157 1.00 41.33 C ATOM 4 O GLY A 1 0.559 1.174 -2.680 1.00 3.54 O ATOM 0 H1 GLY A 1 1.638 -0.802 0.586 1.00 13.00 H new ATOM 0 H2 GLY A 1 1.506 0.889 0.509 1.00 13.00 H new ATOM 0 H3 GLY A 1 0.313 -0.088 -0.200 1.00 13.00 H new ATOM 0 HA2 GLY A 1 3.138 0.065 -1.032 1.00 45.03 H new ATOM 0 HA3 GLY A 1 1.906 -0.944 -1.765 1.00 45.03 H new ATOM 8 N ILE A 2 2.586 2.094 -2.346 1.00 64.55 N ATOM 9 CA ILE A 2 2.324 3.246 -3.199 1.00 44.40 C ATOM 10 C ILE A 2 2.033 2.815 -4.632 1.00 42.24 C ATOM 11 O ILE A 2 1.172 3.386 -5.301 1.00 21.34 O ATOM 12 CB ILE A 2 3.512 4.227 -3.201 1.00 63.40 C ATOM 13 CG1 ILE A 2 3.828 4.682 -1.775 1.00 11.51 C ATOM 14 CG2 ILE A 2 3.210 5.423 -4.091 1.00 2.12 C ATOM 15 CD1 ILE A 2 2.681 5.406 -1.104 1.00 44.33 C ATOM 0 H ILE A 2 3.513 2.087 -1.920 1.00 64.55 H new ATOM 0 HA ILE A 2 1.448 3.749 -2.789 1.00 44.40 H new ATOM 0 HB ILE A 2 4.387 3.714 -3.600 1.00 63.40 H new ATOM 0 HG12 ILE A 2 4.098 3.812 -1.176 1.00 11.51 H new ATOM 0 HG13 ILE A 2 4.699 5.338 -1.796 1.00 11.51 H new ATOM 0 HG21 ILE A 2 4.059 6.107 -4.082 1.00 2.12 H new ATOM 0 HG22 ILE A 2 3.030 5.082 -5.110 1.00 2.12 H new ATOM 0 HG23 ILE A 2 2.325 5.939 -3.719 1.00 2.12 H new ATOM 0 HD11 ILE A 2 2.976 5.699 -0.096 1.00 44.33 H new ATOM 0 HD12 ILE A 2 2.425 6.295 -1.680 1.00 44.33 H new ATOM 0 HD13 ILE A 2 1.815 4.746 -1.051 1.00 44.33 H new ATOM 27 N GLY A 3 2.757 1.802 -5.099 1.00 30.24 N ATOM 28 CA GLY A 3 2.560 1.310 -6.450 1.00 24.44 C ATOM 29 C GLY A 3 1.335 0.427 -6.572 1.00 74.53 C ATOM 30 O GLY A 3 0.861 0.161 -7.676 1.00 54.05 O ATOM 0 H GLY A 3 3.476 1.313 -4.566 1.00 30.24 H new ATOM 0 HA2 GLY A 3 2.464 2.156 -7.131 1.00 24.44 H new ATOM 0 HA3 GLY A 3 3.441 0.749 -6.761 1.00 24.44 H new ATOM 34 N ALA A 4 0.821 -0.031 -5.435 1.00 73.23 N ATOM 35 CA ALA A 4 -0.357 -0.889 -5.420 1.00 74.33 C ATOM 36 C ALA A 4 -1.624 -0.087 -5.697 1.00 34.10 C ATOM 37 O ALA A 4 -2.652 -0.644 -6.085 1.00 24.03 O ATOM 38 CB ALA A 4 -0.468 -1.610 -4.085 1.00 70.41 C ATOM 0 H ALA A 4 1.202 0.178 -4.512 1.00 73.23 H new ATOM 0 HA ALA A 4 -0.247 -1.629 -6.212 1.00 74.33 H new ATOM 0 HB1 ALA A 4 -1.352 -2.247 -4.088 1.00 70.41 H new ATOM 0 HB2 ALA A 4 0.420 -2.222 -3.927 1.00 70.41 H new ATOM 0 HB3 ALA A 4 -0.551 -0.878 -3.282 1.00 70.41 H new ATOM 44 N VAL A 5 -1.545 1.224 -5.495 1.00 11.34 N ATOM 45 CA VAL A 5 -2.686 2.103 -5.723 1.00 3.42 C ATOM 46 C VAL A 5 -3.277 1.888 -7.112 1.00 24.35 C ATOM 47 O VAL A 5 -4.496 1.834 -7.278 1.00 41.31 O ATOM 48 CB VAL A 5 -2.292 3.585 -5.569 1.00 34.55 C ATOM 49 CG1 VAL A 5 -1.264 3.976 -6.619 1.00 14.40 C ATOM 50 CG2 VAL A 5 -3.523 4.474 -5.657 1.00 52.22 C ATOM 0 H VAL A 5 -0.703 1.701 -5.174 1.00 11.34 H new ATOM 0 HA VAL A 5 -3.434 1.853 -4.970 1.00 3.42 H new ATOM 0 HB VAL A 5 -1.841 3.724 -4.586 1.00 34.55 H new ATOM 0 HG11 VAL A 5 -0.998 5.026 -6.495 1.00 14.40 H new ATOM 0 HG12 VAL A 5 -0.373 3.360 -6.503 1.00 14.40 H new ATOM 0 HG13 VAL A 5 -1.683 3.823 -7.613 1.00 14.40 H new ATOM 0 HG21 VAL A 5 -3.227 5.517 -5.546 1.00 52.22 H new ATOM 0 HG22 VAL A 5 -4.004 4.334 -6.625 1.00 52.22 H new ATOM 0 HG23 VAL A 5 -4.221 4.209 -4.863 1.00 52.22 H new ATOM 60 N LEU A 6 -2.405 1.764 -8.106 1.00 70.14 N ATOM 61 CA LEU A 6 -2.840 1.553 -9.483 1.00 0.12 C ATOM 62 C LEU A 6 -3.314 0.118 -9.690 1.00 45.15 C ATOM 63 O LEU A 6 -4.283 -0.130 -10.408 1.00 12.24 O ATOM 64 CB LEU A 6 -1.701 1.872 -10.453 1.00 20.21 C ATOM 65 CG LEU A 6 -0.354 1.217 -10.144 1.00 42.54 C ATOM 66 CD1 LEU A 6 0.207 0.539 -11.385 1.00 13.31 C ATOM 67 CD2 LEU A 6 0.629 2.248 -9.607 1.00 70.35 C ATOM 0 H LEU A 6 -1.393 1.806 -7.985 1.00 70.14 H new ATOM 0 HA LEU A 6 -3.676 2.224 -9.681 1.00 0.12 H new ATOM 0 HB2 LEU A 6 -2.008 1.570 -11.454 1.00 20.21 H new ATOM 0 HB3 LEU A 6 -1.561 2.953 -10.475 1.00 20.21 H new ATOM 0 HG LEU A 6 -0.508 0.457 -9.378 1.00 42.54 H new ATOM 0 HD11 LEU A 6 1.166 0.079 -11.146 1.00 13.31 H new ATOM 0 HD12 LEU A 6 -0.489 -0.227 -11.727 1.00 13.31 H new ATOM 0 HD13 LEU A 6 0.346 1.280 -12.173 1.00 13.31 H new ATOM 0 HD21 LEU A 6 1.582 1.765 -9.392 1.00 70.35 H new ATOM 0 HD22 LEU A 6 0.778 3.030 -10.351 1.00 70.35 H new ATOM 0 HD23 LEU A 6 0.231 2.688 -8.692 1.00 70.35 H new ATOM 79 N LYS A 7 -2.624 -0.825 -9.057 1.00 12.54 N ATOM 80 CA LYS A 7 -2.975 -2.235 -9.168 1.00 32.30 C ATOM 81 C LYS A 7 -4.384 -2.489 -8.641 1.00 51.33 C ATOM 82 O LYS A 7 -5.210 -3.102 -9.318 1.00 23.01 O ATOM 83 CB LYS A 7 -1.969 -3.095 -8.399 1.00 14.45 C ATOM 84 CG LYS A 7 -0.708 -3.407 -9.186 1.00 14.45 C ATOM 85 CD LYS A 7 0.407 -2.427 -8.862 1.00 64.12 C ATOM 86 CE LYS A 7 1.682 -2.763 -9.622 1.00 33.34 C ATOM 87 NZ LYS A 7 2.341 -3.986 -9.085 1.00 3.34 N ATOM 0 H LYS A 7 -1.818 -0.637 -8.461 1.00 12.54 H new ATOM 0 HA LYS A 7 -2.946 -2.508 -10.223 1.00 32.30 H new ATOM 0 HB2 LYS A 7 -1.694 -2.581 -7.478 1.00 14.45 H new ATOM 0 HB3 LYS A 7 -2.449 -4.031 -8.112 1.00 14.45 H new ATOM 0 HG2 LYS A 7 -0.379 -4.422 -8.961 1.00 14.45 H new ATOM 0 HG3 LYS A 7 -0.926 -3.372 -10.253 1.00 14.45 H new ATOM 0 HD2 LYS A 7 0.088 -1.415 -9.113 1.00 64.12 H new ATOM 0 HD3 LYS A 7 0.606 -2.442 -7.790 1.00 64.12 H new ATOM 0 HE2 LYS A 7 1.448 -2.909 -10.677 1.00 33.34 H new ATOM 0 HE3 LYS A 7 2.373 -1.922 -9.562 1.00 33.34 H new ATOM 0 HZ1 LYS A 7 3.248 -4.134 -9.572 1.00 3.34 H new ATOM 0 HZ2 LYS A 7 2.510 -3.870 -8.065 1.00 3.34 H new ATOM 0 HZ3 LYS A 7 1.726 -4.809 -9.242 1.00 3.34 H new ATOM 101 N VAL A 8 -4.653 -2.012 -7.430 1.00 50.51 N ATOM 102 CA VAL A 8 -5.963 -2.184 -6.814 1.00 31.21 C ATOM 103 C VAL A 8 -7.028 -1.380 -7.552 1.00 23.14 C ATOM 104 O VAL A 8 -8.215 -1.704 -7.498 1.00 22.41 O ATOM 105 CB VAL A 8 -5.948 -1.758 -5.334 1.00 23.33 C ATOM 106 CG1 VAL A 8 -4.849 -2.491 -4.579 1.00 1.43 C ATOM 107 CG2 VAL A 8 -5.775 -0.252 -5.215 1.00 45.31 C ATOM 0 H VAL A 8 -3.981 -1.503 -6.856 1.00 50.51 H new ATOM 0 HA VAL A 8 -6.205 -3.245 -6.877 1.00 31.21 H new ATOM 0 HB VAL A 8 -6.905 -2.027 -4.886 1.00 23.33 H new ATOM 0 HG11 VAL A 8 -4.853 -2.177 -3.535 1.00 1.43 H new ATOM 0 HG12 VAL A 8 -5.023 -3.566 -4.636 1.00 1.43 H new ATOM 0 HG13 VAL A 8 -3.882 -2.256 -5.024 1.00 1.43 H new ATOM 0 HG21 VAL A 8 -5.767 0.031 -4.162 1.00 45.31 H new ATOM 0 HG22 VAL A 8 -4.834 0.044 -5.678 1.00 45.31 H new ATOM 0 HG23 VAL A 8 -6.601 0.250 -5.719 1.00 45.31 H new ATOM 117 N LEU A 9 -6.596 -0.330 -8.241 1.00 1.21 N ATOM 118 CA LEU A 9 -7.512 0.522 -8.991 1.00 70.05 C ATOM 119 C LEU A 9 -8.001 -0.183 -10.253 1.00 13.24 C ATOM 120 O LEU A 9 -9.151 -0.019 -10.663 1.00 43.31 O ATOM 121 CB LEU A 9 -6.827 1.839 -9.362 1.00 73.43 C ATOM 122 CG LEU A 9 -7.255 3.067 -8.559 1.00 2.15 C ATOM 123 CD1 LEU A 9 -7.253 2.758 -7.069 1.00 71.25 C ATOM 124 CD2 LEU A 9 -6.342 4.247 -8.861 1.00 71.52 C ATOM 0 H LEU A 9 -5.617 -0.048 -8.296 1.00 1.21 H new ATOM 0 HA LEU A 9 -8.374 0.733 -8.358 1.00 70.05 H new ATOM 0 HB2 LEU A 9 -5.751 1.711 -9.246 1.00 73.43 H new ATOM 0 HB3 LEU A 9 -7.013 2.037 -10.418 1.00 73.43 H new ATOM 0 HG LEU A 9 -8.270 3.334 -8.853 1.00 2.15 H new ATOM 0 HD11 LEU A 9 -7.560 3.644 -6.513 1.00 71.25 H new ATOM 0 HD12 LEU A 9 -7.948 1.943 -6.866 1.00 71.25 H new ATOM 0 HD13 LEU A 9 -6.250 2.465 -6.759 1.00 71.25 H new ATOM 0 HD21 LEU A 9 -6.662 5.112 -8.280 1.00 71.52 H new ATOM 0 HD22 LEU A 9 -5.316 3.991 -8.595 1.00 71.52 H new ATOM 0 HD23 LEU A 9 -6.393 4.484 -9.924 1.00 71.52 H new ATOM 136 N THR A 10 -7.122 -0.971 -10.863 1.00 44.33 N ATOM 137 CA THR A 10 -7.464 -1.702 -12.077 1.00 4.32 C ATOM 138 C THR A 10 -8.233 -2.977 -11.752 1.00 11.10 C ATOM 139 O THR A 10 -9.109 -3.397 -12.510 1.00 3.35 O ATOM 140 CB THR A 10 -6.205 -2.067 -12.886 1.00 60.31 C ATOM 141 OG1 THR A 10 -5.356 -0.921 -13.016 1.00 32.30 O ATOM 142 CG2 THR A 10 -6.581 -2.586 -14.266 1.00 45.41 C ATOM 0 H THR A 10 -6.167 -1.120 -10.536 1.00 44.33 H new ATOM 0 HA THR A 10 -8.094 -1.044 -12.676 1.00 4.32 H new ATOM 0 HB THR A 10 -5.672 -2.854 -12.352 1.00 60.31 H new ATOM 0 HG1 THR A 10 -4.970 -0.699 -12.143 1.00 32.30 H new ATOM 0 HG21 THR A 10 -5.676 -2.837 -14.819 1.00 45.41 H new ATOM 0 HG22 THR A 10 -7.202 -3.476 -14.163 1.00 45.41 H new ATOM 0 HG23 THR A 10 -7.134 -1.817 -14.806 1.00 45.41 H new ATOM 150 N THR A 11 -7.902 -3.590 -10.620 1.00 31.50 N ATOM 151 CA THR A 11 -8.562 -4.819 -10.195 1.00 2.50 C ATOM 152 C THR A 11 -9.868 -4.518 -9.469 1.00 53.03 C ATOM 153 O THR A 11 -10.797 -5.324 -9.484 1.00 35.12 O ATOM 154 CB THR A 11 -7.655 -5.653 -9.271 1.00 3.20 C ATOM 155 OG1 THR A 11 -6.943 -4.792 -8.375 1.00 53.41 O ATOM 156 CG2 THR A 11 -6.666 -6.476 -10.083 1.00 34.42 C ATOM 0 H THR A 11 -7.181 -3.256 -9.981 1.00 31.50 H new ATOM 0 HA THR A 11 -8.774 -5.392 -11.097 1.00 2.50 H new ATOM 0 HB THR A 11 -8.285 -6.332 -8.697 1.00 3.20 H new ATOM 0 HG1 THR A 11 -6.185 -4.386 -8.845 1.00 53.41 H new ATOM 0 HG21 THR A 11 -6.036 -7.057 -9.409 1.00 34.42 H new ATOM 0 HG22 THR A 11 -7.210 -7.151 -10.743 1.00 34.42 H new ATOM 0 HG23 THR A 11 -6.042 -5.810 -10.679 1.00 34.42 H new ATOM 164 N GLY A 12 -9.933 -3.351 -8.835 1.00 22.22 N ATOM 165 CA GLY A 12 -11.131 -2.965 -8.112 1.00 42.15 C ATOM 166 C GLY A 12 -12.252 -2.535 -9.037 1.00 51.24 C ATOM 167 O GLY A 12 -13.419 -2.517 -8.644 1.00 12.01 O ATOM 0 H GLY A 12 -9.178 -2.666 -8.809 1.00 22.22 H new ATOM 0 HA2 GLY A 12 -11.469 -3.802 -7.501 1.00 42.15 H new ATOM 0 HA3 GLY A 12 -10.893 -2.149 -7.430 1.00 42.15 H new ATOM 171 N LEU A 13 -11.899 -2.186 -10.270 1.00 13.34 N ATOM 172 CA LEU A 13 -12.885 -1.752 -11.254 1.00 1.44 C ATOM 173 C LEU A 13 -13.851 -2.882 -11.592 1.00 61.41 C ATOM 174 O LEU A 13 -15.066 -2.763 -11.431 1.00 63.21 O ATOM 175 CB LEU A 13 -12.186 -1.265 -12.524 1.00 61.13 C ATOM 176 CG LEU A 13 -12.957 -1.458 -13.830 1.00 60.45 C ATOM 177 CD1 LEU A 13 -14.260 -0.674 -13.802 1.00 45.05 C ATOM 178 CD2 LEU A 13 -12.105 -1.039 -15.020 1.00 12.03 C ATOM 0 H LEU A 13 -10.938 -2.195 -10.612 1.00 13.34 H new ATOM 0 HA LEU A 13 -13.455 -0.929 -10.823 1.00 1.44 H new ATOM 0 HB2 LEU A 13 -11.965 -0.204 -12.409 1.00 61.13 H new ATOM 0 HB3 LEU A 13 -11.230 -1.782 -12.610 1.00 61.13 H new ATOM 0 HG LEU A 13 -13.196 -2.516 -13.935 1.00 60.45 H new ATOM 0 HD11 LEU A 13 -14.795 -0.824 -14.740 1.00 45.05 H new ATOM 0 HD12 LEU A 13 -14.876 -1.022 -12.973 1.00 45.05 H new ATOM 0 HD13 LEU A 13 -14.044 0.387 -13.673 1.00 45.05 H new ATOM 0 HD21 LEU A 13 -12.670 -1.183 -15.941 1.00 12.03 H new ATOM 0 HD22 LEU A 13 -11.834 0.012 -14.921 1.00 12.03 H new ATOM 0 HD23 LEU A 13 -11.200 -1.646 -15.051 1.00 12.03 H new ATOM 190 N PRO A 14 -13.300 -4.008 -12.071 1.00 14.02 N ATOM 191 CA PRO A 14 -14.095 -5.183 -12.439 1.00 71.33 C ATOM 192 C PRO A 14 -14.699 -5.879 -11.224 1.00 62.12 C ATOM 193 O PRO A 14 -15.728 -6.546 -11.327 1.00 10.13 O ATOM 194 CB PRO A 14 -13.079 -6.097 -13.128 1.00 44.05 C ATOM 195 CG PRO A 14 -11.762 -5.696 -12.559 1.00 3.00 C ATOM 196 CD PRO A 14 -11.860 -4.220 -12.289 1.00 24.04 C ATOM 0 HA PRO A 14 -14.946 -4.918 -13.067 1.00 71.33 H new ATOM 0 HB2 PRO A 14 -13.293 -7.147 -12.929 1.00 44.05 H new ATOM 0 HB3 PRO A 14 -13.099 -5.967 -14.210 1.00 44.05 H new ATOM 0 HG2 PRO A 14 -11.549 -6.247 -11.643 1.00 3.00 H new ATOM 0 HG3 PRO A 14 -10.953 -5.912 -13.257 1.00 3.00 H new ATOM 0 HD2 PRO A 14 -11.275 -3.932 -11.416 1.00 24.04 H new ATOM 0 HD3 PRO A 14 -11.490 -3.632 -13.129 1.00 24.04 H new ATOM 204 N ALA A 15 -14.052 -5.719 -10.074 1.00 50.23 N ATOM 205 CA ALA A 15 -14.527 -6.330 -8.839 1.00 40.30 C ATOM 206 C ALA A 15 -15.610 -5.478 -8.186 1.00 51.53 C ATOM 207 O ALA A 15 -16.468 -5.990 -7.467 1.00 34.22 O ATOM 208 CB ALA A 15 -13.368 -6.543 -7.876 1.00 54.21 C ATOM 0 H ALA A 15 -13.198 -5.171 -9.972 1.00 50.23 H new ATOM 0 HA ALA A 15 -14.963 -7.298 -9.086 1.00 40.30 H new ATOM 0 HB1 ALA A 15 -13.737 -7.000 -6.958 1.00 54.21 H new ATOM 0 HB2 ALA A 15 -12.629 -7.199 -8.336 1.00 54.21 H new ATOM 0 HB3 ALA A 15 -12.907 -5.583 -7.644 1.00 54.21 H new ATOM 214 N LEU A 16 -15.564 -4.175 -8.441 1.00 14.53 N ATOM 215 CA LEU A 16 -16.542 -3.250 -7.877 1.00 31.21 C ATOM 216 C LEU A 16 -17.953 -3.601 -8.339 1.00 22.45 C ATOM 217 O LEU A 16 -18.827 -3.900 -7.524 1.00 25.21 O ATOM 218 CB LEU A 16 -16.205 -1.813 -8.278 1.00 21.10 C ATOM 219 CG LEU A 16 -17.276 -0.764 -7.979 1.00 53.20 C ATOM 220 CD1 LEU A 16 -16.672 0.422 -7.243 1.00 64.14 C ATOM 221 CD2 LEU A 16 -17.951 -0.309 -9.265 1.00 45.40 C ATOM 0 H LEU A 16 -14.861 -3.735 -9.034 1.00 14.53 H new ATOM 0 HA LEU A 16 -16.503 -3.336 -6.791 1.00 31.21 H new ATOM 0 HB2 LEU A 16 -15.287 -1.521 -7.769 1.00 21.10 H new ATOM 0 HB3 LEU A 16 -15.996 -1.795 -9.348 1.00 21.10 H new ATOM 0 HG LEU A 16 -18.031 -1.217 -7.337 1.00 53.20 H new ATOM 0 HD11 LEU A 16 -17.450 1.158 -7.039 1.00 64.14 H new ATOM 0 HD12 LEU A 16 -16.237 0.083 -6.303 1.00 64.14 H new ATOM 0 HD13 LEU A 16 -15.896 0.876 -7.859 1.00 64.14 H new ATOM 0 HD21 LEU A 16 -18.710 0.438 -9.033 1.00 45.40 H new ATOM 0 HD22 LEU A 16 -17.207 0.126 -9.932 1.00 45.40 H new ATOM 0 HD23 LEU A 16 -18.420 -1.164 -9.752 1.00 45.40 H new ATOM 233 N ILE A 17 -18.167 -3.565 -9.649 1.00 70.33 N ATOM 234 CA ILE A 17 -19.471 -3.883 -10.219 1.00 25.01 C ATOM 235 C ILE A 17 -19.783 -5.369 -10.081 1.00 71.23 C ATOM 236 O ILE A 17 -20.945 -5.763 -9.981 1.00 51.03 O ATOM 237 CB ILE A 17 -19.546 -3.490 -11.706 1.00 51.40 C ATOM 238 CG1 ILE A 17 -18.798 -4.511 -12.565 1.00 4.20 C ATOM 239 CG2 ILE A 17 -18.976 -2.095 -11.914 1.00 41.45 C ATOM 240 CD1 ILE A 17 -17.293 -4.423 -12.435 1.00 32.03 C ATOM 0 H ILE A 17 -17.455 -3.319 -10.336 1.00 70.33 H new ATOM 0 HA ILE A 17 -20.209 -3.306 -9.662 1.00 25.01 H new ATOM 0 HB ILE A 17 -20.592 -3.483 -12.013 1.00 51.40 H new ATOM 0 HG12 ILE A 17 -19.121 -5.514 -12.286 1.00 4.20 H new ATOM 0 HG13 ILE A 17 -19.073 -4.366 -13.610 1.00 4.20 H new ATOM 0 HG21 ILE A 17 -19.036 -1.831 -12.970 1.00 41.45 H new ATOM 0 HG22 ILE A 17 -19.549 -1.377 -11.327 1.00 41.45 H new ATOM 0 HG23 ILE A 17 -17.934 -2.076 -11.594 1.00 41.45 H new ATOM 0 HD11 ILE A 17 -16.828 -5.176 -13.072 1.00 32.03 H new ATOM 0 HD12 ILE A 17 -16.959 -3.432 -12.742 1.00 32.03 H new ATOM 0 HD13 ILE A 17 -17.007 -4.598 -11.398 1.00 32.03 H new ATOM 252 N SER A 18 -18.738 -6.190 -10.075 1.00 63.13 N ATOM 253 CA SER A 18 -18.900 -7.634 -9.952 1.00 13.13 C ATOM 254 C SER A 18 -19.632 -7.990 -8.661 1.00 53.33 C ATOM 255 O SER A 18 -20.417 -8.937 -8.621 1.00 55.13 O ATOM 256 CB SER A 18 -17.537 -8.327 -9.985 1.00 43.35 C ATOM 257 OG SER A 18 -17.637 -9.671 -9.550 1.00 21.51 O ATOM 0 H SER A 18 -17.770 -5.880 -10.154 1.00 63.13 H new ATOM 0 HA SER A 18 -19.496 -7.981 -10.796 1.00 13.13 H new ATOM 0 HB2 SER A 18 -17.136 -8.298 -10.998 1.00 43.35 H new ATOM 0 HB3 SER A 18 -16.836 -7.787 -9.349 1.00 43.35 H new ATOM 0 HG SER A 18 -16.753 -10.092 -9.582 1.00 21.51 H new ATOM 263 N TRP A 19 -19.369 -7.223 -7.609 1.00 61.51 N ATOM 264 CA TRP A 19 -20.002 -7.457 -6.316 1.00 72.11 C ATOM 265 C TRP A 19 -21.521 -7.402 -6.436 1.00 11.41 C ATOM 266 O TRP A 19 -22.218 -8.337 -6.042 1.00 72.34 O ATOM 267 CB TRP A 19 -19.521 -6.425 -5.295 1.00 42.44 C ATOM 268 CG TRP A 19 -20.097 -6.628 -3.927 1.00 74.51 C ATOM 269 CD1 TRP A 19 -21.376 -6.363 -3.529 1.00 35.02 C ATOM 270 CD2 TRP A 19 -19.415 -7.139 -2.777 1.00 3.12 C ATOM 271 NE1 TRP A 19 -21.530 -6.678 -2.200 1.00 50.31 N ATOM 272 CE2 TRP A 19 -20.341 -7.156 -1.716 1.00 75.50 C ATOM 273 CE3 TRP A 19 -18.112 -7.585 -2.540 1.00 3.20 C ATOM 274 CZ2 TRP A 19 -20.004 -7.601 -0.440 1.00 70.15 C ATOM 275 CZ3 TRP A 19 -17.778 -8.025 -1.273 1.00 73.44 C ATOM 276 CH2 TRP A 19 -18.721 -8.032 -0.237 1.00 12.21 C ATOM 0 H TRP A 19 -18.722 -6.434 -7.626 1.00 61.51 H new ATOM 0 HA TRP A 19 -19.719 -8.453 -5.976 1.00 72.11 H new ATOM 0 HB2 TRP A 19 -18.434 -6.466 -5.233 1.00 42.44 H new ATOM 0 HB3 TRP A 19 -19.783 -5.427 -5.647 1.00 42.44 H new ATOM 0 HD1 TRP A 19 -22.153 -5.964 -4.165 1.00 35.02 H new ATOM 0 HE1 TRP A 19 -22.390 -6.573 -1.662 1.00 50.31 H new ATOM 0 HE3 TRP A 19 -17.379 -7.586 -3.333 1.00 3.20 H new ATOM 0 HZ2 TRP A 19 -20.729 -7.606 0.360 1.00 70.15 H new ATOM 0 HZ3 TRP A 19 -16.773 -8.369 -1.078 1.00 73.44 H new ATOM 0 HH2 TRP A 19 -18.430 -8.385 0.741 1.00 12.21 H new ATOM 287 N ILE A 20 -22.028 -6.301 -6.981 1.00 45.12 N ATOM 288 CA ILE A 20 -23.464 -6.126 -7.153 1.00 53.35 C ATOM 289 C ILE A 20 -23.995 -7.011 -8.275 1.00 75.44 C ATOM 290 O ILE A 20 -25.123 -7.502 -8.214 1.00 12.34 O ATOM 291 CB ILE A 20 -23.820 -4.659 -7.461 1.00 3.04 C ATOM 292 CG1 ILE A 20 -25.334 -4.499 -7.608 1.00 12.52 C ATOM 293 CG2 ILE A 20 -23.107 -4.194 -8.722 1.00 33.30 C ATOM 294 CD1 ILE A 20 -25.780 -3.059 -7.736 1.00 3.41 C ATOM 0 H ILE A 20 -21.465 -5.517 -7.311 1.00 45.12 H new ATOM 0 HA ILE A 20 -23.932 -6.415 -6.212 1.00 53.35 H new ATOM 0 HB ILE A 20 -23.487 -4.038 -6.630 1.00 3.04 H new ATOM 0 HG12 ILE A 20 -25.666 -5.053 -8.486 1.00 12.52 H new ATOM 0 HG13 ILE A 20 -25.824 -4.947 -6.744 1.00 12.52 H new ATOM 0 HG21 ILE A 20 -23.369 -3.156 -8.926 1.00 33.30 H new ATOM 0 HG22 ILE A 20 -22.029 -4.276 -8.582 1.00 33.30 H new ATOM 0 HG23 ILE A 20 -23.412 -4.817 -9.563 1.00 33.30 H new ATOM 0 HD11 ILE A 20 -26.865 -3.022 -7.837 1.00 3.41 H new ATOM 0 HD12 ILE A 20 -25.479 -2.504 -6.847 1.00 3.41 H new ATOM 0 HD13 ILE A 20 -25.318 -2.612 -8.616 1.00 3.41 H new ATOM 306 N LYS A 21 -23.175 -7.214 -9.300 1.00 62.44 N ATOM 307 CA LYS A 21 -23.559 -8.044 -10.436 1.00 51.13 C ATOM 308 C LYS A 21 -24.021 -9.422 -9.972 1.00 44.33 C ATOM 309 O LYS A 21 -25.144 -9.838 -10.254 1.00 54.33 O ATOM 310 CB LYS A 21 -22.386 -8.188 -11.409 1.00 13.12 C ATOM 311 CG LYS A 21 -22.280 -7.047 -12.406 1.00 62.44 C ATOM 312 CD LYS A 21 -21.051 -7.191 -13.289 1.00 32.32 C ATOM 313 CE LYS A 21 -20.979 -6.084 -14.329 1.00 13.21 C ATOM 314 NZ LYS A 21 -19.746 -6.181 -15.159 1.00 35.35 N ATOM 0 H LYS A 21 -22.239 -6.815 -9.368 1.00 62.44 H new ATOM 0 HA LYS A 21 -24.389 -7.555 -10.947 1.00 51.13 H new ATOM 0 HB2 LYS A 21 -21.458 -8.250 -10.840 1.00 13.12 H new ATOM 0 HB3 LYS A 21 -22.489 -9.127 -11.953 1.00 13.12 H new ATOM 0 HG2 LYS A 21 -23.175 -7.021 -13.028 1.00 62.44 H new ATOM 0 HG3 LYS A 21 -22.236 -6.098 -11.871 1.00 62.44 H new ATOM 0 HD2 LYS A 21 -20.153 -7.170 -12.671 1.00 32.32 H new ATOM 0 HD3 LYS A 21 -21.072 -8.160 -13.788 1.00 32.32 H new ATOM 0 HE2 LYS A 21 -21.856 -6.135 -14.974 1.00 13.21 H new ATOM 0 HE3 LYS A 21 -21.006 -5.115 -13.830 1.00 13.21 H new ATOM 0 HZ1 LYS A 21 -19.611 -5.294 -15.686 1.00 35.35 H new ATOM 0 HZ2 LYS A 21 -18.925 -6.346 -14.543 1.00 35.35 H new ATOM 0 HZ3 LYS A 21 -19.840 -6.971 -15.829 1.00 35.35 H new ATOM 328 N ARG A 22 -23.147 -10.124 -9.259 1.00 22.23 N ATOM 329 CA ARG A 22 -23.465 -11.455 -8.756 1.00 15.14 C ATOM 330 C ARG A 22 -24.741 -11.429 -7.919 1.00 10.45 C ATOM 331 O ARG A 22 -25.450 -12.430 -7.815 1.00 24.21 O ATOM 332 CB ARG A 22 -22.305 -11.999 -7.920 1.00 14.33 C ATOM 333 CG ARG A 22 -21.972 -11.141 -6.710 1.00 21.21 C ATOM 334 CD ARG A 22 -21.180 -11.923 -5.674 1.00 20.42 C ATOM 335 NE ARG A 22 -22.050 -12.657 -4.759 1.00 75.43 N ATOM 336 CZ ARG A 22 -21.603 -13.505 -3.840 1.00 63.30 C ATOM 337 NH1 ARG A 22 -20.301 -13.725 -3.713 1.00 52.55 N ATOM 338 NH2 ARG A 22 -22.457 -14.136 -3.045 1.00 14.45 N ATOM 0 H ARG A 22 -22.213 -9.793 -9.016 1.00 22.23 H new ATOM 0 HA ARG A 22 -23.625 -12.111 -9.612 1.00 15.14 H new ATOM 0 HB2 ARG A 22 -22.551 -13.006 -7.584 1.00 14.33 H new ATOM 0 HB3 ARG A 22 -21.420 -12.081 -8.551 1.00 14.33 H new ATOM 0 HG2 ARG A 22 -21.398 -10.270 -7.027 1.00 21.21 H new ATOM 0 HG3 ARG A 22 -22.893 -10.770 -6.261 1.00 21.21 H new ATOM 0 HD2 ARG A 22 -20.513 -12.622 -6.179 1.00 20.42 H new ATOM 0 HD3 ARG A 22 -20.552 -11.238 -5.105 1.00 20.42 H new ATOM 0 HE ARG A 22 -23.057 -12.510 -4.830 1.00 75.43 H new ATOM 0 HH11 ARG A 22 -19.640 -13.242 -4.322 1.00 52.55 H new ATOM 0 HH12 ARG A 22 -19.960 -14.377 -3.006 1.00 52.55 H new ATOM 0 HH21 ARG A 22 -23.459 -13.970 -3.139 1.00 14.45 H new ATOM 0 HH22 ARG A 22 -22.112 -14.787 -2.340 1.00 14.45 H new ATOM 352 N LYS A 23 -25.027 -10.276 -7.322 1.00 74.41 N ATOM 353 CA LYS A 23 -26.217 -10.118 -6.494 1.00 53.34 C ATOM 354 C LYS A 23 -27.485 -10.306 -7.322 1.00 23.21 C ATOM 355 O LYS A 23 -28.311 -11.168 -7.021 1.00 51.22 O ATOM 356 CB LYS A 23 -26.226 -8.736 -5.837 1.00 4.12 C ATOM 357 CG LYS A 23 -27.004 -8.687 -4.533 1.00 71.25 C ATOM 358 CD LYS A 23 -26.591 -7.499 -3.681 1.00 71.02 C ATOM 359 CE LYS A 23 -25.348 -7.807 -2.861 1.00 0.03 C ATOM 360 NZ LYS A 23 -25.652 -8.695 -1.705 1.00 33.22 N ATOM 0 H LYS A 23 -24.451 -9.438 -7.396 1.00 74.41 H new ATOM 0 HA LYS A 23 -26.193 -10.883 -5.718 1.00 53.34 H new ATOM 0 HB2 LYS A 23 -25.198 -8.426 -5.649 1.00 4.12 H new ATOM 0 HB3 LYS A 23 -26.654 -8.015 -6.533 1.00 4.12 H new ATOM 0 HG2 LYS A 23 -28.071 -8.629 -4.747 1.00 71.25 H new ATOM 0 HG3 LYS A 23 -26.841 -9.610 -3.976 1.00 71.25 H new ATOM 0 HD2 LYS A 23 -26.401 -6.638 -4.322 1.00 71.02 H new ATOM 0 HD3 LYS A 23 -27.409 -7.226 -3.015 1.00 71.02 H new ATOM 0 HE2 LYS A 23 -24.602 -8.282 -3.498 1.00 0.03 H new ATOM 0 HE3 LYS A 23 -24.912 -6.876 -2.499 1.00 0.03 H new ATOM 0 HZ1 LYS A 23 -24.836 -8.718 -1.061 1.00 33.22 H new ATOM 0 HZ2 LYS A 23 -26.484 -8.331 -1.197 1.00 33.22 H new ATOM 0 HZ3 LYS A 23 -25.849 -9.657 -2.048 1.00 33.22 H new ATOM 374 N ARG A 24 -27.631 -9.496 -8.365 1.00 64.24 N ATOM 375 CA ARG A 24 -28.797 -9.575 -9.236 1.00 54.51 C ATOM 376 C ARG A 24 -28.437 -10.218 -10.572 1.00 23.33 C ATOM 377 O ARG A 24 -28.876 -11.327 -10.875 1.00 72.02 O ATOM 378 CB ARG A 24 -29.380 -8.179 -9.471 1.00 24.50 C ATOM 379 CG ARG A 24 -29.333 -7.286 -8.243 1.00 13.54 C ATOM 380 CD ARG A 24 -30.657 -6.571 -8.024 1.00 15.25 C ATOM 381 NE ARG A 24 -30.942 -5.609 -9.085 1.00 75.00 N ATOM 382 CZ ARG A 24 -30.334 -4.433 -9.194 1.00 72.11 C ATOM 383 NH1 ARG A 24 -29.412 -4.076 -8.311 1.00 43.14 N ATOM 384 NH2 ARG A 24 -30.648 -3.612 -10.188 1.00 71.11 N ATOM 0 H ARG A 24 -26.956 -8.777 -8.627 1.00 64.24 H new ATOM 0 HA ARG A 24 -29.545 -10.197 -8.743 1.00 54.51 H new ATOM 0 HB2 ARG A 24 -28.833 -7.697 -10.281 1.00 24.50 H new ATOM 0 HB3 ARG A 24 -30.415 -8.277 -9.799 1.00 24.50 H new ATOM 0 HG2 ARG A 24 -29.092 -7.885 -7.365 1.00 13.54 H new ATOM 0 HG3 ARG A 24 -28.536 -6.551 -8.356 1.00 13.54 H new ATOM 0 HD2 ARG A 24 -31.461 -7.305 -7.975 1.00 15.25 H new ATOM 0 HD3 ARG A 24 -30.636 -6.056 -7.064 1.00 15.25 H new ATOM 0 HE ARG A 24 -31.647 -5.854 -9.781 1.00 75.00 H new ATOM 0 HH11 ARG A 24 -29.168 -4.705 -7.546 1.00 43.14 H new ATOM 0 HH12 ARG A 24 -28.946 -3.172 -8.397 1.00 43.14 H new ATOM 0 HH21 ARG A 24 -31.357 -3.884 -10.869 1.00 71.11 H new ATOM 0 HH22 ARG A 24 -30.181 -2.709 -10.271 1.00 71.11 H new ATOM 398 N GLN A 25 -27.635 -9.515 -11.365 1.00 11.34 N ATOM 399 CA GLN A 25 -27.217 -10.018 -12.668 1.00 10.41 C ATOM 400 C GLN A 25 -26.451 -11.328 -12.525 1.00 63.53 C ATOM 401 O GLN A 25 -26.299 -11.852 -11.422 1.00 33.10 O ATOM 402 CB GLN A 25 -26.349 -8.981 -13.384 1.00 32.04 C ATOM 403 CG GLN A 25 -26.710 -8.792 -14.848 1.00 70.42 C ATOM 404 CD GLN A 25 -25.641 -8.046 -15.621 1.00 64.34 C ATOM 405 OE1 GLN A 25 -25.824 -6.888 -15.998 1.00 73.51 O ATOM 406 NE2 GLN A 25 -24.514 -8.707 -15.862 1.00 72.02 N ATOM 0 H GLN A 25 -27.262 -8.596 -11.128 1.00 11.34 H new ATOM 0 HA GLN A 25 -28.112 -10.205 -13.262 1.00 10.41 H new ATOM 0 HB2 GLN A 25 -26.441 -8.025 -12.869 1.00 32.04 H new ATOM 0 HB3 GLN A 25 -25.304 -9.282 -13.312 1.00 32.04 H new ATOM 0 HG2 GLN A 25 -26.871 -9.767 -15.307 1.00 70.42 H new ATOM 0 HG3 GLN A 25 -27.651 -8.247 -14.919 1.00 70.42 H new ATOM 0 HE21 GLN A 25 -24.404 -9.666 -15.531 1.00 72.02 H new ATOM 0 HE22 GLN A 25 -23.758 -8.256 -16.378 1.00 72.02 H new ATOM 415 N GLN A 26 -25.970 -11.853 -13.648 1.00 54.43 N ATOM 416 CA GLN A 26 -25.221 -13.103 -13.647 1.00 62.24 C ATOM 417 C GLN A 26 -23.763 -12.864 -13.267 1.00 73.02 C ATOM 418 O GLN A 26 -23.025 -12.192 -13.989 1.00 23.55 O ATOM 419 CB GLN A 26 -25.299 -13.770 -15.022 1.00 22.01 C ATOM 420 CG GLN A 26 -25.304 -15.289 -14.962 1.00 23.02 C ATOM 421 CD GLN A 26 -23.961 -15.861 -14.552 1.00 31.23 C ATOM 422 OE1 GLN A 26 -23.833 -16.477 -13.493 1.00 70.22 O ATOM 423 NE2 GLN A 26 -22.951 -15.660 -15.390 1.00 22.43 N ATOM 0 H GLN A 26 -26.086 -11.432 -14.570 1.00 54.43 H new ATOM 0 HA GLN A 26 -25.667 -13.764 -12.904 1.00 62.24 H new ATOM 0 HB2 GLN A 26 -26.202 -13.432 -15.530 1.00 22.01 H new ATOM 0 HB3 GLN A 26 -24.452 -13.441 -15.625 1.00 22.01 H new ATOM 0 HG2 GLN A 26 -26.066 -15.618 -14.256 1.00 23.02 H new ATOM 0 HG3 GLN A 26 -25.581 -15.687 -15.938 1.00 23.02 H new ATOM 0 HE21 GLN A 26 -23.102 -15.144 -16.257 1.00 22.43 H new ATOM 0 HE22 GLN A 26 -22.024 -16.022 -15.167 1.00 22.43 H new TER 432 GLN A 26