USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -29:sc= 0.659 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00691 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0865) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.0118 K(o=-0.012,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.514 -2.722 0.121 1.00 4.31 N ATOM 2 CA GLY A 1 0.864 -2.491 -1.155 1.00 53.42 C ATOM 3 C GLY A 1 0.932 -1.039 -1.587 1.00 23.05 C ATOM 4 O GLY A 1 -0.089 -0.433 -1.912 1.00 2.52 O ATOM 0 H1 GLY A 1 1.440 -3.729 0.371 1.00 4.31 H new ATOM 0 H2 GLY A 1 2.517 -2.455 0.053 1.00 4.31 H new ATOM 0 H3 GLY A 1 1.052 -2.148 0.855 1.00 4.31 H new ATOM 0 HA2 GLY A 1 1.332 -3.115 -1.916 1.00 53.42 H new ATOM 0 HA3 GLY A 1 -0.180 -2.798 -1.088 1.00 53.42 H new ATOM 8 N ILE A 2 2.138 -0.480 -1.588 1.00 32.23 N ATOM 9 CA ILE A 2 2.335 0.909 -1.982 1.00 14.34 C ATOM 10 C ILE A 2 2.191 1.079 -3.490 1.00 62.32 C ATOM 11 O ILE A 2 1.498 1.979 -3.961 1.00 53.03 O ATOM 12 CB ILE A 2 3.719 1.427 -1.548 1.00 32.25 C ATOM 13 CG1 ILE A 2 3.899 1.260 -0.037 1.00 63.34 C ATOM 14 CG2 ILE A 2 3.889 2.884 -1.949 1.00 10.43 C ATOM 15 CD1 ILE A 2 2.923 2.075 0.782 1.00 61.33 C ATOM 0 H ILE A 2 2.993 -0.968 -1.320 1.00 32.23 H new ATOM 0 HA ILE A 2 1.564 1.492 -1.478 1.00 14.34 H new ATOM 0 HB ILE A 2 4.485 0.840 -2.054 1.00 32.25 H new ATOM 0 HG12 ILE A 2 3.785 0.207 0.220 1.00 63.34 H new ATOM 0 HG13 ILE A 2 4.915 1.546 0.233 1.00 63.34 H new ATOM 0 HG21 ILE A 2 4.872 3.235 -1.635 1.00 10.43 H new ATOM 0 HG22 ILE A 2 3.799 2.976 -3.031 1.00 10.43 H new ATOM 0 HG23 ILE A 2 3.118 3.486 -1.468 1.00 10.43 H new ATOM 0 HD11 ILE A 2 3.109 1.907 1.843 1.00 61.33 H new ATOM 0 HD12 ILE A 2 3.051 3.133 0.554 1.00 61.33 H new ATOM 0 HD13 ILE A 2 1.904 1.773 0.540 1.00 61.33 H new ATOM 27 N GLY A 3 2.851 0.205 -4.244 1.00 64.50 N ATOM 28 CA GLY A 3 2.783 0.273 -5.692 1.00 2.20 C ATOM 29 C GLY A 3 1.491 -0.300 -6.239 1.00 61.04 C ATOM 30 O GLY A 3 1.136 -0.058 -7.392 1.00 41.44 O ATOM 0 H GLY A 3 3.432 -0.549 -3.878 1.00 64.50 H new ATOM 0 HA2 GLY A 3 2.879 1.312 -6.009 1.00 2.20 H new ATOM 0 HA3 GLY A 3 3.627 -0.270 -6.118 1.00 2.20 H new ATOM 34 N ALA A 4 0.787 -1.064 -5.411 1.00 32.20 N ATOM 35 CA ALA A 4 -0.473 -1.673 -5.819 1.00 31.44 C ATOM 36 C ALA A 4 -1.604 -0.650 -5.815 1.00 61.42 C ATOM 37 O ALA A 4 -2.633 -0.846 -6.461 1.00 54.25 O ATOM 38 CB ALA A 4 -0.814 -2.842 -4.906 1.00 64.41 C ATOM 0 H ALA A 4 1.068 -1.276 -4.454 1.00 32.20 H new ATOM 0 HA ALA A 4 -0.356 -2.043 -6.838 1.00 31.44 H new ATOM 0 HB1 ALA A 4 -1.757 -3.287 -5.222 1.00 64.41 H new ATOM 0 HB2 ALA A 4 -0.023 -3.590 -4.962 1.00 64.41 H new ATOM 0 HB3 ALA A 4 -0.906 -2.487 -3.880 1.00 64.41 H new ATOM 44 N VAL A 5 -1.406 0.441 -5.083 1.00 12.23 N ATOM 45 CA VAL A 5 -2.410 1.495 -4.996 1.00 5.54 C ATOM 46 C VAL A 5 -2.844 1.956 -6.382 1.00 53.32 C ATOM 47 O VAL A 5 -4.026 2.209 -6.623 1.00 23.34 O ATOM 48 CB VAL A 5 -1.882 2.708 -4.206 1.00 13.04 C ATOM 49 CG1 VAL A 5 -0.759 3.395 -4.968 1.00 31.45 C ATOM 50 CG2 VAL A 5 -3.012 3.683 -3.911 1.00 41.50 C ATOM 0 H VAL A 5 -0.560 0.618 -4.542 1.00 12.23 H new ATOM 0 HA VAL A 5 -3.267 1.073 -4.471 1.00 5.54 H new ATOM 0 HB VAL A 5 -1.480 2.354 -3.257 1.00 13.04 H new ATOM 0 HG11 VAL A 5 -0.399 4.249 -4.394 1.00 31.45 H new ATOM 0 HG12 VAL A 5 0.059 2.691 -5.123 1.00 31.45 H new ATOM 0 HG13 VAL A 5 -1.131 3.737 -5.934 1.00 31.45 H new ATOM 0 HG21 VAL A 5 -2.622 4.534 -3.352 1.00 41.50 H new ATOM 0 HG22 VAL A 5 -3.445 4.032 -4.848 1.00 41.50 H new ATOM 0 HG23 VAL A 5 -3.779 3.183 -3.321 1.00 41.50 H new ATOM 60 N LEU A 6 -1.883 2.064 -7.292 1.00 64.33 N ATOM 61 CA LEU A 6 -2.165 2.494 -8.657 1.00 75.23 C ATOM 62 C LEU A 6 -2.779 1.358 -9.470 1.00 45.12 C ATOM 63 O LEU A 6 -3.589 1.589 -10.368 1.00 44.30 O ATOM 64 CB LEU A 6 -0.885 2.987 -9.333 1.00 61.24 C ATOM 65 CG LEU A 6 0.321 2.050 -9.252 1.00 34.41 C ATOM 66 CD1 LEU A 6 0.900 1.804 -10.636 1.00 62.12 C ATOM 67 CD2 LEU A 6 1.380 2.623 -8.322 1.00 40.12 C ATOM 0 H LEU A 6 -0.901 1.860 -7.109 1.00 64.33 H new ATOM 0 HA LEU A 6 -2.883 3.313 -8.612 1.00 75.23 H new ATOM 0 HB2 LEU A 6 -1.103 3.176 -10.384 1.00 61.24 H new ATOM 0 HB3 LEU A 6 -0.608 3.943 -8.888 1.00 61.24 H new ATOM 0 HG LEU A 6 -0.012 1.095 -8.846 1.00 34.41 H new ATOM 0 HD11 LEU A 6 1.757 1.135 -10.558 1.00 62.12 H new ATOM 0 HD12 LEU A 6 0.141 1.349 -11.272 1.00 62.12 H new ATOM 0 HD13 LEU A 6 1.218 2.752 -11.071 1.00 62.12 H new ATOM 0 HD21 LEU A 6 2.231 1.943 -8.277 1.00 40.12 H new ATOM 0 HD22 LEU A 6 1.709 3.591 -8.698 1.00 40.12 H new ATOM 0 HD23 LEU A 6 0.960 2.746 -7.324 1.00 40.12 H new ATOM 79 N LYS A 7 -2.388 0.129 -9.148 1.00 52.43 N ATOM 80 CA LYS A 7 -2.901 -1.044 -9.845 1.00 71.13 C ATOM 81 C LYS A 7 -4.371 -1.276 -9.512 1.00 14.42 C ATOM 82 O LYS A 7 -5.206 -1.418 -10.405 1.00 71.15 O ATOM 83 CB LYS A 7 -2.082 -2.282 -9.474 1.00 22.04 C ATOM 84 CG LYS A 7 -0.801 -2.428 -10.277 1.00 53.14 C ATOM 85 CD LYS A 7 0.390 -1.837 -9.541 1.00 75.51 C ATOM 86 CE LYS A 7 1.669 -1.974 -10.351 1.00 44.04 C ATOM 87 NZ LYS A 7 2.313 -3.302 -10.152 1.00 61.02 N ATOM 0 H LYS A 7 -1.717 -0.080 -8.408 1.00 52.43 H new ATOM 0 HA LYS A 7 -2.813 -0.865 -10.917 1.00 71.13 H new ATOM 0 HB2 LYS A 7 -1.833 -2.238 -8.414 1.00 22.04 H new ATOM 0 HB3 LYS A 7 -2.696 -3.171 -9.621 1.00 22.04 H new ATOM 0 HG2 LYS A 7 -0.617 -3.483 -10.481 1.00 53.14 H new ATOM 0 HG3 LYS A 7 -0.916 -1.932 -11.241 1.00 53.14 H new ATOM 0 HD2 LYS A 7 0.203 -0.784 -9.330 1.00 75.51 H new ATOM 0 HD3 LYS A 7 0.511 -2.338 -8.581 1.00 75.51 H new ATOM 0 HE2 LYS A 7 1.446 -1.834 -11.409 1.00 44.04 H new ATOM 0 HE3 LYS A 7 2.366 -1.186 -10.065 1.00 44.04 H new ATOM 0 HZ1 LYS A 7 3.182 -3.355 -10.721 1.00 61.02 H new ATOM 0 HZ2 LYS A 7 2.550 -3.426 -9.147 1.00 61.02 H new ATOM 0 HZ3 LYS A 7 1.658 -4.053 -10.449 1.00 61.02 H new ATOM 101 N VAL A 8 -4.682 -1.311 -8.220 1.00 12.42 N ATOM 102 CA VAL A 8 -6.052 -1.522 -7.769 1.00 34.15 C ATOM 103 C VAL A 8 -7.014 -0.567 -8.466 1.00 73.03 C ATOM 104 O VAL A 8 -8.199 -0.866 -8.623 1.00 10.12 O ATOM 105 CB VAL A 8 -6.177 -1.336 -6.245 1.00 5.23 C ATOM 106 CG1 VAL A 8 -5.378 -2.402 -5.509 1.00 54.35 C ATOM 107 CG2 VAL A 8 -5.720 0.058 -5.840 1.00 31.32 C ATOM 0 H VAL A 8 -4.003 -1.196 -7.467 1.00 12.42 H new ATOM 0 HA VAL A 8 -6.314 -2.549 -8.025 1.00 34.15 H new ATOM 0 HB VAL A 8 -7.225 -1.446 -5.968 1.00 5.23 H new ATOM 0 HG11 VAL A 8 -5.478 -2.254 -4.434 1.00 54.35 H new ATOM 0 HG12 VAL A 8 -5.755 -3.389 -5.777 1.00 54.35 H new ATOM 0 HG13 VAL A 8 -4.327 -2.327 -5.789 1.00 54.35 H new ATOM 0 HG21 VAL A 8 -5.815 0.173 -4.760 1.00 31.32 H new ATOM 0 HG22 VAL A 8 -4.679 0.198 -6.130 1.00 31.32 H new ATOM 0 HG23 VAL A 8 -6.339 0.803 -6.340 1.00 31.32 H new ATOM 117 N LEU A 9 -6.498 0.583 -8.884 1.00 42.15 N ATOM 118 CA LEU A 9 -7.311 1.584 -9.567 1.00 63.32 C ATOM 119 C LEU A 9 -8.042 0.971 -10.758 1.00 1.44 C ATOM 120 O LEU A 9 -9.178 1.339 -11.059 1.00 43.44 O ATOM 121 CB LEU A 9 -6.435 2.748 -10.035 1.00 75.44 C ATOM 122 CG LEU A 9 -5.541 3.385 -8.972 1.00 22.24 C ATOM 123 CD1 LEU A 9 -4.899 4.656 -9.506 1.00 11.05 C ATOM 124 CD2 LEU A 9 -6.339 3.678 -7.709 1.00 64.53 C ATOM 0 H LEU A 9 -5.520 0.846 -8.762 1.00 42.15 H new ATOM 0 HA LEU A 9 -8.053 1.957 -8.861 1.00 63.32 H new ATOM 0 HB2 LEU A 9 -5.802 2.396 -10.849 1.00 75.44 H new ATOM 0 HB3 LEU A 9 -7.083 3.522 -10.447 1.00 75.44 H new ATOM 0 HG LEU A 9 -4.748 2.680 -8.721 1.00 22.24 H new ATOM 0 HD11 LEU A 9 -4.266 5.096 -8.735 1.00 11.05 H new ATOM 0 HD12 LEU A 9 -4.293 4.418 -10.381 1.00 11.05 H new ATOM 0 HD13 LEU A 9 -5.677 5.367 -9.786 1.00 11.05 H new ATOM 0 HD21 LEU A 9 -5.686 4.131 -6.963 1.00 64.53 H new ATOM 0 HD22 LEU A 9 -7.153 4.364 -7.944 1.00 64.53 H new ATOM 0 HD23 LEU A 9 -6.750 2.749 -7.315 1.00 64.53 H new ATOM 136 N THR A 10 -7.384 0.032 -11.431 1.00 2.44 N ATOM 137 CA THR A 10 -7.971 -0.632 -12.587 1.00 61.22 C ATOM 138 C THR A 10 -8.716 -1.897 -12.175 1.00 43.22 C ATOM 139 O THR A 10 -9.730 -2.256 -12.774 1.00 70.12 O ATOM 140 CB THR A 10 -6.897 -0.999 -13.629 1.00 55.33 C ATOM 141 OG1 THR A 10 -5.903 -1.840 -13.034 1.00 14.23 O ATOM 142 CG2 THR A 10 -6.240 0.252 -14.192 1.00 3.43 C ATOM 0 H THR A 10 -6.444 -0.285 -11.195 1.00 2.44 H new ATOM 0 HA THR A 10 -8.674 0.072 -13.033 1.00 61.22 H new ATOM 0 HB THR A 10 -7.382 -1.534 -14.445 1.00 55.33 H new ATOM 0 HG1 THR A 10 -5.830 -1.634 -12.079 1.00 14.23 H new ATOM 0 HG21 THR A 10 -5.485 -0.032 -14.925 1.00 3.43 H new ATOM 0 HG22 THR A 10 -6.995 0.875 -14.671 1.00 3.43 H new ATOM 0 HG23 THR A 10 -5.768 0.810 -13.384 1.00 3.43 H new ATOM 150 N THR A 11 -8.207 -2.570 -11.148 1.00 2.33 N ATOM 151 CA THR A 11 -8.824 -3.795 -10.656 1.00 23.03 C ATOM 152 C THR A 11 -10.170 -3.508 -10.001 1.00 31.21 C ATOM 153 O THR A 11 -11.019 -4.392 -9.891 1.00 62.01 O ATOM 154 CB THR A 11 -7.915 -4.513 -9.641 1.00 23.43 C ATOM 155 OG1 THR A 11 -6.540 -4.328 -9.997 1.00 12.32 O ATOM 156 CG2 THR A 11 -8.233 -6.000 -9.586 1.00 13.20 C ATOM 0 H THR A 11 -7.369 -2.287 -10.641 1.00 2.33 H new ATOM 0 HA THR A 11 -8.974 -4.442 -11.520 1.00 23.03 H new ATOM 0 HB THR A 11 -8.097 -4.082 -8.657 1.00 23.43 H new ATOM 0 HG1 THR A 11 -5.969 -4.786 -9.346 1.00 12.32 H new ATOM 0 HG21 THR A 11 -7.578 -6.486 -8.862 1.00 13.20 H new ATOM 0 HG22 THR A 11 -9.272 -6.139 -9.286 1.00 13.20 H new ATOM 0 HG23 THR A 11 -8.077 -6.442 -10.570 1.00 13.20 H new ATOM 164 N GLY A 12 -10.360 -2.266 -9.567 1.00 44.43 N ATOM 165 CA GLY A 12 -11.606 -1.885 -8.929 1.00 0.40 C ATOM 166 C GLY A 12 -12.748 -1.757 -9.917 1.00 72.13 C ATOM 167 O GLY A 12 -13.918 -1.813 -9.536 1.00 52.51 O ATOM 0 H GLY A 12 -9.673 -1.517 -9.646 1.00 44.43 H new ATOM 0 HA2 GLY A 12 -11.865 -2.626 -8.173 1.00 0.40 H new ATOM 0 HA3 GLY A 12 -11.470 -0.936 -8.411 1.00 0.40 H new ATOM 171 N LEU A 13 -12.410 -1.584 -11.190 1.00 73.23 N ATOM 172 CA LEU A 13 -13.417 -1.447 -12.237 1.00 41.52 C ATOM 173 C LEU A 13 -14.233 -2.727 -12.380 1.00 32.15 C ATOM 174 O LEU A 13 -15.457 -2.731 -12.241 1.00 25.33 O ATOM 175 CB LEU A 13 -12.751 -1.102 -13.570 1.00 43.04 C ATOM 176 CG LEU A 13 -13.463 -1.604 -14.826 1.00 74.55 C ATOM 177 CD1 LEU A 13 -14.849 -0.987 -14.937 1.00 42.02 C ATOM 178 CD2 LEU A 13 -12.639 -1.295 -16.067 1.00 42.04 C ATOM 0 H LEU A 13 -11.447 -1.535 -11.522 1.00 73.23 H new ATOM 0 HA LEU A 13 -14.091 -0.639 -11.954 1.00 41.52 H new ATOM 0 HB2 LEU A 13 -12.659 -0.018 -13.637 1.00 43.04 H new ATOM 0 HB3 LEU A 13 -11.739 -1.508 -13.563 1.00 43.04 H new ATOM 0 HG LEU A 13 -13.574 -2.686 -14.749 1.00 74.55 H new ATOM 0 HD11 LEU A 13 -15.341 -1.356 -15.837 1.00 42.02 H new ATOM 0 HD12 LEU A 13 -15.440 -1.260 -14.063 1.00 42.02 H new ATOM 0 HD13 LEU A 13 -14.761 0.098 -14.991 1.00 42.02 H new ATOM 0 HD21 LEU A 13 -13.162 -1.660 -16.951 1.00 42.04 H new ATOM 0 HD22 LEU A 13 -12.495 -0.218 -16.149 1.00 42.04 H new ATOM 0 HD23 LEU A 13 -11.669 -1.786 -15.991 1.00 42.04 H new ATOM 190 N PRO A 14 -13.542 -3.842 -12.661 1.00 40.41 N ATOM 191 CA PRO A 14 -14.182 -5.150 -12.825 1.00 53.04 C ATOM 192 C PRO A 14 -14.723 -5.700 -11.510 1.00 21.10 C ATOM 193 O PRO A 14 -15.660 -6.498 -11.498 1.00 41.33 O ATOM 194 CB PRO A 14 -13.050 -6.036 -13.350 1.00 44.23 C ATOM 195 CG PRO A 14 -11.802 -5.388 -12.857 1.00 12.30 C ATOM 196 CD PRO A 14 -12.082 -3.910 -12.840 1.00 61.31 C ATOM 0 HA PRO A 14 -15.045 -5.101 -13.488 1.00 53.04 H new ATOM 0 HB2 PRO A 14 -13.140 -7.056 -12.977 1.00 44.23 H new ATOM 0 HB3 PRO A 14 -13.064 -6.092 -14.438 1.00 44.23 H new ATOM 0 HG2 PRO A 14 -11.543 -5.748 -11.861 1.00 12.30 H new ATOM 0 HG3 PRO A 14 -10.959 -5.618 -13.509 1.00 12.30 H new ATOM 0 HD2 PRO A 14 -11.554 -3.410 -12.028 1.00 61.31 H new ATOM 0 HD3 PRO A 14 -11.768 -3.431 -13.767 1.00 61.31 H new ATOM 204 N ALA A 15 -14.126 -5.268 -10.404 1.00 33.34 N ATOM 205 CA ALA A 15 -14.550 -5.716 -9.083 1.00 31.02 C ATOM 206 C ALA A 15 -15.742 -4.906 -8.585 1.00 2.54 C ATOM 207 O ALA A 15 -16.547 -5.391 -7.788 1.00 44.14 O ATOM 208 CB ALA A 15 -13.395 -5.620 -8.097 1.00 41.02 C ATOM 0 H ALA A 15 -13.348 -4.609 -10.396 1.00 33.34 H new ATOM 0 HA ALA A 15 -14.860 -6.758 -9.162 1.00 31.02 H new ATOM 0 HB1 ALA A 15 -13.726 -5.958 -7.115 1.00 41.02 H new ATOM 0 HB2 ALA A 15 -12.572 -6.248 -8.438 1.00 41.02 H new ATOM 0 HB3 ALA A 15 -13.058 -4.585 -8.031 1.00 41.02 H new ATOM 214 N LEU A 16 -15.849 -3.669 -9.057 1.00 1.41 N ATOM 215 CA LEU A 16 -16.943 -2.790 -8.659 1.00 1.43 C ATOM 216 C LEU A 16 -18.291 -3.385 -9.053 1.00 42.55 C ATOM 217 O LEU A 16 -19.139 -3.646 -8.200 1.00 2.13 O ATOM 218 CB LEU A 16 -16.774 -1.411 -9.299 1.00 12.52 C ATOM 219 CG LEU A 16 -17.970 -0.465 -9.180 1.00 4.51 C ATOM 220 CD1 LEU A 16 -17.526 0.893 -8.657 1.00 32.10 C ATOM 221 CD2 LEU A 16 -18.669 -0.318 -10.523 1.00 74.02 C ATOM 0 H LEU A 16 -15.191 -3.252 -9.716 1.00 1.41 H new ATOM 0 HA LEU A 16 -16.916 -2.686 -7.574 1.00 1.43 H new ATOM 0 HB2 LEU A 16 -15.907 -0.927 -8.849 1.00 12.52 H new ATOM 0 HB3 LEU A 16 -16.549 -1.548 -10.357 1.00 12.52 H new ATOM 0 HG LEU A 16 -18.678 -0.892 -8.469 1.00 4.51 H new ATOM 0 HD11 LEU A 16 -18.390 1.553 -8.579 1.00 32.10 H new ATOM 0 HD12 LEU A 16 -17.071 0.773 -7.674 1.00 32.10 H new ATOM 0 HD13 LEU A 16 -16.799 1.327 -9.343 1.00 32.10 H new ATOM 0 HD21 LEU A 16 -19.517 0.358 -10.419 1.00 74.02 H new ATOM 0 HD22 LEU A 16 -17.970 0.086 -11.255 1.00 74.02 H new ATOM 0 HD23 LEU A 16 -19.022 -1.293 -10.858 1.00 74.02 H new ATOM 233 N ILE A 17 -18.480 -3.598 -10.351 1.00 52.32 N ATOM 234 CA ILE A 17 -19.724 -4.165 -10.858 1.00 65.11 C ATOM 235 C ILE A 17 -19.858 -5.633 -10.466 1.00 41.35 C ATOM 236 O ILE A 17 -20.966 -6.143 -10.303 1.00 30.14 O ATOM 237 CB ILE A 17 -19.814 -4.044 -12.391 1.00 22.12 C ATOM 238 CG1 ILE A 17 -18.929 -5.097 -13.060 1.00 63.34 C ATOM 239 CG2 ILE A 17 -19.412 -2.646 -12.836 1.00 52.13 C ATOM 240 CD1 ILE A 17 -17.449 -4.805 -12.946 1.00 10.44 C ATOM 0 H ILE A 17 -17.788 -3.387 -11.070 1.00 52.32 H new ATOM 0 HA ILE A 17 -20.537 -3.595 -10.409 1.00 65.11 H new ATOM 0 HB ILE A 17 -20.846 -4.218 -12.695 1.00 22.12 H new ATOM 0 HG12 ILE A 17 -19.134 -6.070 -12.613 1.00 63.34 H new ATOM 0 HG13 ILE A 17 -19.197 -5.168 -14.114 1.00 63.34 H new ATOM 0 HG21 ILE A 17 -19.481 -2.576 -13.922 1.00 52.13 H new ATOM 0 HG22 ILE A 17 -20.080 -1.914 -12.382 1.00 52.13 H new ATOM 0 HG23 ILE A 17 -18.387 -2.445 -12.524 1.00 52.13 H new ATOM 0 HD11 ILE A 17 -16.883 -5.593 -13.443 1.00 10.44 H new ATOM 0 HD12 ILE A 17 -17.230 -3.848 -13.419 1.00 10.44 H new ATOM 0 HD13 ILE A 17 -17.166 -4.763 -11.894 1.00 10.44 H new ATOM 252 N SER A 18 -18.722 -6.306 -10.316 1.00 43.13 N ATOM 253 CA SER A 18 -18.712 -7.716 -9.945 1.00 70.14 C ATOM 254 C SER A 18 -19.381 -7.926 -8.590 1.00 72.15 C ATOM 255 O SER A 18 -20.047 -8.937 -8.365 1.00 10.41 O ATOM 256 CB SER A 18 -17.277 -8.245 -9.906 1.00 10.04 C ATOM 257 OG SER A 18 -17.218 -9.513 -9.276 1.00 11.15 O ATOM 0 H SER A 18 -17.796 -5.898 -10.446 1.00 43.13 H new ATOM 0 HA SER A 18 -19.275 -8.268 -10.698 1.00 70.14 H new ATOM 0 HB2 SER A 18 -16.886 -8.321 -10.921 1.00 10.04 H new ATOM 0 HB3 SER A 18 -16.640 -7.540 -9.371 1.00 10.04 H new ATOM 0 HG SER A 18 -16.291 -9.830 -9.265 1.00 11.15 H new ATOM 263 N TRP A 19 -19.199 -6.965 -7.693 1.00 10.52 N ATOM 264 CA TRP A 19 -19.785 -7.043 -6.359 1.00 63.13 C ATOM 265 C TRP A 19 -21.307 -7.075 -6.435 1.00 12.15 C ATOM 266 O TRP A 19 -21.949 -7.936 -5.833 1.00 74.41 O ATOM 267 CB TRP A 19 -19.328 -5.857 -5.509 1.00 14.43 C ATOM 268 CG TRP A 19 -19.547 -6.060 -4.040 1.00 3.11 C ATOM 269 CD1 TRP A 19 -18.605 -6.400 -3.111 1.00 33.12 C ATOM 270 CD2 TRP A 19 -20.786 -5.938 -3.333 1.00 5.43 C ATOM 271 NE1 TRP A 19 -19.184 -6.497 -1.868 1.00 54.35 N ATOM 272 CE2 TRP A 19 -20.521 -6.217 -1.978 1.00 1.24 C ATOM 273 CE3 TRP A 19 -22.092 -5.617 -3.712 1.00 21.54 C ATOM 274 CZ2 TRP A 19 -21.515 -6.186 -1.004 1.00 33.14 C ATOM 275 CZ3 TRP A 19 -23.078 -5.588 -2.744 1.00 2.22 C ATOM 276 CH2 TRP A 19 -22.785 -5.870 -1.403 1.00 15.13 C ATOM 0 H TRP A 19 -18.650 -6.122 -7.864 1.00 10.52 H new ATOM 0 HA TRP A 19 -19.444 -7.967 -5.892 1.00 63.13 H new ATOM 0 HB2 TRP A 19 -18.268 -5.677 -5.690 1.00 14.43 H new ATOM 0 HB3 TRP A 19 -19.863 -4.963 -5.829 1.00 14.43 H new ATOM 0 HD1 TRP A 19 -17.559 -6.568 -3.322 1.00 33.12 H new ATOM 0 HE1 TRP A 19 -18.698 -6.738 -1.004 1.00 54.35 H new ATOM 0 HE3 TRP A 19 -22.327 -5.396 -4.743 1.00 21.54 H new ATOM 0 HZ2 TRP A 19 -21.292 -6.404 0.030 1.00 33.14 H new ATOM 0 HZ3 TRP A 19 -24.092 -5.344 -3.026 1.00 2.22 H new ATOM 0 HH2 TRP A 19 -23.577 -5.837 -0.670 1.00 15.13 H new ATOM 287 N ILE A 20 -21.879 -6.132 -7.176 1.00 5.31 N ATOM 288 CA ILE A 20 -23.326 -6.054 -7.330 1.00 1.12 C ATOM 289 C ILE A 20 -23.845 -7.174 -8.225 1.00 24.44 C ATOM 290 O ILE A 20 -24.955 -7.671 -8.036 1.00 31.42 O ATOM 291 CB ILE A 20 -23.757 -4.699 -7.921 1.00 11.20 C ATOM 292 CG1 ILE A 20 -25.280 -4.640 -8.060 1.00 43.24 C ATOM 293 CG2 ILE A 20 -23.087 -4.471 -9.268 1.00 32.31 C ATOM 294 CD1 ILE A 20 -25.834 -3.233 -8.040 1.00 52.45 C ATOM 0 H ILE A 20 -21.362 -5.411 -7.679 1.00 5.31 H new ATOM 0 HA ILE A 20 -23.755 -6.160 -6.334 1.00 1.12 H new ATOM 0 HB ILE A 20 -23.442 -3.906 -7.242 1.00 11.20 H new ATOM 0 HG12 ILE A 20 -25.571 -5.123 -8.993 1.00 43.24 H new ATOM 0 HG13 ILE A 20 -25.733 -5.212 -7.250 1.00 43.24 H new ATOM 0 HG21 ILE A 20 -23.402 -3.509 -9.673 1.00 32.31 H new ATOM 0 HG22 ILE A 20 -22.004 -4.475 -9.141 1.00 32.31 H new ATOM 0 HG23 ILE A 20 -23.374 -5.266 -9.956 1.00 32.31 H new ATOM 0 HD11 ILE A 20 -26.919 -3.268 -8.143 1.00 52.45 H new ATOM 0 HD12 ILE A 20 -25.574 -2.753 -7.097 1.00 52.45 H new ATOM 0 HD13 ILE A 20 -25.409 -2.663 -8.866 1.00 52.45 H new ATOM 306 N LYS A 21 -23.033 -7.570 -9.199 1.00 44.32 N ATOM 307 CA LYS A 21 -23.406 -8.634 -10.123 1.00 35.22 C ATOM 308 C LYS A 21 -23.682 -9.933 -9.373 1.00 32.43 C ATOM 309 O LYS A 21 -24.760 -10.515 -9.496 1.00 32.25 O ATOM 310 CB LYS A 21 -22.298 -8.854 -11.155 1.00 75.22 C ATOM 311 CG LYS A 21 -22.421 -7.962 -12.379 1.00 31.35 C ATOM 312 CD LYS A 21 -21.155 -7.991 -13.219 1.00 13.14 C ATOM 313 CE LYS A 21 -21.202 -6.955 -14.332 1.00 23.52 C ATOM 314 NZ LYS A 21 -22.088 -7.382 -15.450 1.00 22.51 N ATOM 0 H LYS A 21 -22.111 -7.169 -9.369 1.00 44.32 H new ATOM 0 HA LYS A 21 -24.318 -8.331 -10.638 1.00 35.22 H new ATOM 0 HB2 LYS A 21 -21.332 -8.677 -10.682 1.00 75.22 H new ATOM 0 HB3 LYS A 21 -22.311 -9.897 -11.473 1.00 75.22 H new ATOM 0 HG2 LYS A 21 -23.268 -8.287 -12.984 1.00 31.35 H new ATOM 0 HG3 LYS A 21 -22.627 -6.939 -12.065 1.00 31.35 H new ATOM 0 HD2 LYS A 21 -20.290 -7.804 -12.582 1.00 13.14 H new ATOM 0 HD3 LYS A 21 -21.025 -8.984 -13.650 1.00 13.14 H new ATOM 0 HE2 LYS A 21 -21.556 -6.006 -13.930 1.00 23.52 H new ATOM 0 HE3 LYS A 21 -20.195 -6.784 -14.712 1.00 23.52 H new ATOM 0 HZ1 LYS A 21 -22.002 -6.709 -16.238 1.00 22.51 H new ATOM 0 HZ2 LYS A 21 -21.808 -8.330 -15.773 1.00 22.51 H new ATOM 0 HZ3 LYS A 21 -23.074 -7.406 -15.121 1.00 22.51 H new ATOM 328 N ARG A 22 -22.702 -10.382 -8.595 1.00 51.11 N ATOM 329 CA ARG A 22 -22.840 -11.612 -7.825 1.00 71.10 C ATOM 330 C ARG A 22 -24.074 -11.557 -6.929 1.00 4.15 C ATOM 331 O ARG A 22 -24.661 -12.587 -6.597 1.00 65.31 O ATOM 332 CB ARG A 22 -21.590 -11.851 -6.976 1.00 42.53 C ATOM 333 CG ARG A 22 -21.326 -10.752 -5.959 1.00 63.41 C ATOM 334 CD ARG A 22 -20.361 -11.214 -4.878 1.00 63.55 C ATOM 335 NE ARG A 22 -20.426 -10.370 -3.689 1.00 33.13 N ATOM 336 CZ ARG A 22 -19.932 -10.724 -2.508 1.00 24.41 C ATOM 337 NH1 ARG A 22 -19.338 -11.901 -2.360 1.00 42.41 N ATOM 338 NH2 ARG A 22 -20.030 -9.901 -1.472 1.00 21.11 N ATOM 0 H ARG A 22 -21.804 -9.912 -8.482 1.00 51.11 H new ATOM 0 HA ARG A 22 -22.958 -12.438 -8.526 1.00 71.10 H new ATOM 0 HB2 ARG A 22 -21.693 -12.802 -6.453 1.00 42.53 H new ATOM 0 HB3 ARG A 22 -20.726 -11.941 -7.634 1.00 42.53 H new ATOM 0 HG2 ARG A 22 -20.916 -9.878 -6.465 1.00 63.41 H new ATOM 0 HG3 ARG A 22 -22.266 -10.444 -5.502 1.00 63.41 H new ATOM 0 HD2 ARG A 22 -20.590 -12.244 -4.604 1.00 63.55 H new ATOM 0 HD3 ARG A 22 -19.345 -11.207 -5.272 1.00 63.55 H new ATOM 0 HE ARG A 22 -20.876 -9.458 -3.769 1.00 33.13 H new ATOM 0 HH11 ARG A 22 -19.260 -12.536 -3.154 1.00 42.41 H new ATOM 0 HH12 ARG A 22 -18.959 -12.171 -1.452 1.00 42.41 H new ATOM 0 HH21 ARG A 22 -20.485 -8.995 -1.582 1.00 21.11 H new ATOM 0 HH22 ARG A 22 -19.650 -10.174 -0.566 1.00 21.11 H new ATOM 352 N LYS A 23 -24.461 -10.347 -6.538 1.00 74.45 N ATOM 353 CA LYS A 23 -25.625 -10.156 -5.681 1.00 71.00 C ATOM 354 C LYS A 23 -26.856 -10.835 -6.274 1.00 44.54 C ATOM 355 O LYS A 23 -27.592 -11.529 -5.573 1.00 42.12 O ATOM 356 CB LYS A 23 -25.898 -8.663 -5.483 1.00 34.40 C ATOM 357 CG LYS A 23 -26.757 -8.358 -4.268 1.00 74.21 C ATOM 358 CD LYS A 23 -26.316 -7.077 -3.581 1.00 30.15 C ATOM 359 CE LYS A 23 -27.273 -6.685 -2.466 1.00 12.35 C ATOM 360 NZ LYS A 23 -26.830 -7.208 -1.144 1.00 25.12 N ATOM 0 H LYS A 23 -23.985 -9.484 -6.801 1.00 74.45 H new ATOM 0 HA LYS A 23 -25.412 -10.612 -4.714 1.00 71.00 H new ATOM 0 HB2 LYS A 23 -24.948 -8.138 -5.387 1.00 34.40 H new ATOM 0 HB3 LYS A 23 -26.390 -8.271 -6.373 1.00 34.40 H new ATOM 0 HG2 LYS A 23 -27.800 -8.269 -4.572 1.00 74.21 H new ATOM 0 HG3 LYS A 23 -26.700 -9.188 -3.564 1.00 74.21 H new ATOM 0 HD2 LYS A 23 -25.314 -7.208 -3.173 1.00 30.15 H new ATOM 0 HD3 LYS A 23 -26.259 -6.271 -4.313 1.00 30.15 H new ATOM 0 HE2 LYS A 23 -27.350 -5.599 -2.419 1.00 12.35 H new ATOM 0 HE3 LYS A 23 -28.269 -7.066 -2.692 1.00 12.35 H new ATOM 0 HZ1 LYS A 23 -27.509 -6.919 -0.411 1.00 25.12 H new ATOM 0 HZ2 LYS A 23 -26.781 -8.246 -1.180 1.00 25.12 H new ATOM 0 HZ3 LYS A 23 -25.891 -6.824 -0.916 1.00 25.12 H new ATOM 374 N ARG A 24 -27.072 -10.630 -7.570 1.00 23.14 N ATOM 375 CA ARG A 24 -28.213 -11.223 -8.257 1.00 0.43 C ATOM 376 C ARG A 24 -27.774 -11.911 -9.546 1.00 30.34 C ATOM 377 O ARG A 24 -27.716 -13.139 -9.615 1.00 40.44 O ATOM 378 CB ARG A 24 -29.260 -10.151 -8.569 1.00 64.51 C ATOM 379 CG ARG A 24 -28.685 -8.748 -8.665 1.00 44.25 C ATOM 380 CD ARG A 24 -29.523 -7.864 -9.575 1.00 41.43 C ATOM 381 NE ARG A 24 -29.334 -6.445 -9.285 1.00 41.25 N ATOM 382 CZ ARG A 24 -29.841 -5.839 -8.218 1.00 12.12 C ATOM 383 NH1 ARG A 24 -30.564 -6.525 -7.343 1.00 52.33 N ATOM 384 NH2 ARG A 24 -29.625 -4.544 -8.023 1.00 33.20 N ATOM 0 H ARG A 24 -26.472 -10.058 -8.164 1.00 23.14 H new ATOM 0 HA ARG A 24 -28.654 -11.971 -7.598 1.00 0.43 H new ATOM 0 HB2 ARG A 24 -29.752 -10.398 -9.510 1.00 64.51 H new ATOM 0 HB3 ARG A 24 -30.027 -10.168 -7.795 1.00 64.51 H new ATOM 0 HG2 ARG A 24 -28.636 -8.305 -7.670 1.00 44.25 H new ATOM 0 HG3 ARG A 24 -27.664 -8.797 -9.043 1.00 44.25 H new ATOM 0 HD2 ARG A 24 -29.259 -8.060 -10.614 1.00 41.43 H new ATOM 0 HD3 ARG A 24 -30.576 -8.120 -9.460 1.00 41.43 H new ATOM 0 HE ARG A 24 -28.782 -5.889 -9.938 1.00 41.25 H new ATOM 0 HH11 ARG A 24 -30.732 -7.520 -7.489 1.00 52.33 H new ATOM 0 HH12 ARG A 24 -30.952 -6.057 -6.524 1.00 52.33 H new ATOM 0 HH21 ARG A 24 -29.069 -4.013 -8.693 1.00 33.20 H new ATOM 0 HH22 ARG A 24 -30.015 -4.080 -7.203 1.00 33.20 H new ATOM 398 N GLN A 25 -27.467 -11.112 -10.562 1.00 60.34 N ATOM 399 CA GLN A 25 -27.035 -11.646 -11.849 1.00 3.42 C ATOM 400 C GLN A 25 -25.857 -10.849 -12.400 1.00 61.03 C ATOM 401 O GLN A 25 -25.567 -9.748 -11.932 1.00 74.24 O ATOM 402 CB GLN A 25 -28.192 -11.625 -12.848 1.00 55.24 C ATOM 403 CG GLN A 25 -28.283 -12.880 -13.701 1.00 63.00 C ATOM 404 CD GLN A 25 -28.993 -12.641 -15.019 1.00 1.42 C ATOM 405 OE1 GLN A 25 -30.178 -12.942 -15.162 1.00 52.11 O ATOM 406 NE2 GLN A 25 -28.270 -12.096 -15.991 1.00 14.45 N ATOM 0 H GLN A 25 -27.509 -10.094 -10.520 1.00 60.34 H new ATOM 0 HA GLN A 25 -26.714 -12.677 -11.698 1.00 3.42 H new ATOM 0 HB2 GLN A 25 -29.128 -11.497 -12.304 1.00 55.24 H new ATOM 0 HB3 GLN A 25 -28.081 -10.759 -13.501 1.00 55.24 H new ATOM 0 HG2 GLN A 25 -27.278 -13.255 -13.897 1.00 63.00 H new ATOM 0 HG3 GLN A 25 -28.810 -13.655 -13.145 1.00 63.00 H new ATOM 0 HE21 GLN A 25 -27.291 -11.862 -15.828 1.00 14.45 H new ATOM 0 HE22 GLN A 25 -28.694 -11.911 -16.900 1.00 14.45 H new ATOM 415 N GLN A 26 -25.182 -11.413 -13.396 1.00 63.44 N ATOM 416 CA GLN A 26 -24.034 -10.755 -14.010 1.00 75.33 C ATOM 417 C GLN A 26 -24.485 -9.692 -15.007 1.00 35.43 C ATOM 418 O GLN A 26 -25.089 -10.005 -16.034 1.00 24.31 O ATOM 419 CB GLN A 26 -23.145 -11.783 -14.711 1.00 62.51 C ATOM 420 CG GLN A 26 -22.212 -12.524 -13.767 1.00 64.52 C ATOM 421 CD GLN A 26 -21.187 -13.366 -14.501 1.00 65.14 C ATOM 422 OE1 GLN A 26 -20.886 -13.119 -15.670 1.00 23.53 O ATOM 423 NE2 GLN A 26 -20.643 -14.367 -13.818 1.00 74.15 N ATOM 0 H GLN A 26 -25.410 -12.324 -13.795 1.00 63.44 H new ATOM 0 HA GLN A 26 -23.461 -10.268 -13.221 1.00 75.33 H new ATOM 0 HB2 GLN A 26 -23.777 -12.506 -15.226 1.00 62.51 H new ATOM 0 HB3 GLN A 26 -22.552 -11.278 -15.473 1.00 62.51 H new ATOM 0 HG2 GLN A 26 -21.697 -11.803 -13.132 1.00 64.52 H new ATOM 0 HG3 GLN A 26 -22.800 -13.165 -13.110 1.00 64.52 H new ATOM 0 HE21 GLN A 26 -20.922 -14.536 -12.851 1.00 74.15 H new ATOM 0 HE22 GLN A 26 -19.947 -14.967 -14.260 1.00 74.15 H new TER 432 GLN A 26