USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 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+ 164:sc=-0.00771 (180deg=-0.0652) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00821 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 177:sc= -0.163 (180deg=-0.19) 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= -0.783 K(o=-0.78,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.089 -2.965 0.200 1.00 15.10 N ATOM 2 CA GLY A 1 0.318 -2.834 -1.187 1.00 33.33 C ATOM 3 C GLY A 1 0.526 -1.390 -1.596 1.00 52.23 C ATOM 4 O GLY A 1 -0.423 -0.703 -1.978 1.00 24.23 O ATOM 0 H1 GLY A 1 -0.218 -3.971 0.430 1.00 15.10 H new ATOM 0 H2 GLY A 1 0.644 -2.560 0.817 1.00 15.10 H new ATOM 0 H3 GLY A 1 -0.985 -2.458 0.348 1.00 15.10 H new ATOM 0 HA2 GLY A 1 1.242 -3.390 -1.345 1.00 33.33 H new ATOM 0 HA3 GLY A 1 -0.439 -3.285 -1.829 1.00 33.33 H new ATOM 8 N ILE A 2 1.769 -0.927 -1.516 1.00 53.11 N ATOM 9 CA ILE A 2 2.097 0.445 -1.881 1.00 43.40 C ATOM 10 C ILE A 2 1.997 0.652 -3.389 1.00 5.35 C ATOM 11 O ILE A 2 1.101 1.342 -3.873 1.00 63.11 O ATOM 12 CB ILE A 2 3.514 0.828 -1.414 1.00 42.24 C ATOM 13 CG1 ILE A 2 3.652 0.618 0.095 1.00 52.30 C ATOM 14 CG2 ILE A 2 3.822 2.272 -1.784 1.00 72.42 C ATOM 15 CD1 ILE A 2 2.675 1.436 0.910 1.00 11.33 C ATOM 0 H ILE A 2 2.565 -1.482 -1.202 1.00 53.11 H new ATOM 0 HA ILE A 2 1.372 1.087 -1.380 1.00 43.40 H new ATOM 0 HB ILE A 2 4.233 0.183 -1.919 1.00 42.24 H new ATOM 0 HG12 ILE A 2 3.507 -0.438 0.322 1.00 52.30 H new ATOM 0 HG13 ILE A 2 4.668 0.872 0.398 1.00 52.30 H new ATOM 0 HG21 ILE A 2 4.827 2.528 -1.447 1.00 72.42 H new ATOM 0 HG22 ILE A 2 3.760 2.392 -2.866 1.00 72.42 H new ATOM 0 HG23 ILE A 2 3.100 2.933 -1.304 1.00 72.42 H new ATOM 0 HD11 ILE A 2 2.830 1.237 1.970 1.00 11.33 H new ATOM 0 HD12 ILE A 2 2.834 2.496 0.713 1.00 11.33 H new ATOM 0 HD13 ILE A 2 1.656 1.165 0.635 1.00 11.33 H new ATOM 27 N GLY A 3 2.924 0.048 -4.126 1.00 61.12 N ATOM 28 CA GLY A 3 2.922 0.177 -5.572 1.00 32.43 C ATOM 29 C GLY A 3 1.652 -0.363 -6.200 1.00 22.33 C ATOM 30 O GLY A 3 1.350 -0.069 -7.356 1.00 21.12 O ATOM 0 H GLY A 3 3.676 -0.528 -3.748 1.00 61.12 H new ATOM 0 HA2 GLY A 3 3.038 1.227 -5.840 1.00 32.43 H new ATOM 0 HA3 GLY A 3 3.781 -0.354 -5.982 1.00 32.43 H new ATOM 34 N ALA A 4 0.908 -1.157 -5.437 1.00 13.01 N ATOM 35 CA ALA A 4 -0.336 -1.739 -5.926 1.00 12.14 C ATOM 36 C ALA A 4 -1.460 -0.708 -5.930 1.00 30.33 C ATOM 37 O ALA A 4 -2.475 -0.884 -6.604 1.00 31.54 O ATOM 38 CB ALA A 4 -0.724 -2.942 -5.079 1.00 71.32 C ATOM 0 H ALA A 4 1.145 -1.412 -4.478 1.00 13.01 H new ATOM 0 HA ALA A 4 -0.176 -2.068 -6.953 1.00 12.14 H new ATOM 0 HB1 ALA A 4 -1.655 -3.367 -5.455 1.00 71.32 H new ATOM 0 HB2 ALA A 4 0.065 -3.693 -5.130 1.00 71.32 H new ATOM 0 HB3 ALA A 4 -0.860 -2.629 -4.044 1.00 71.32 H new ATOM 44 N VAL A 5 -1.273 0.368 -5.172 1.00 44.04 N ATOM 45 CA VAL A 5 -2.271 1.428 -5.089 1.00 62.52 C ATOM 46 C VAL A 5 -2.687 1.900 -6.477 1.00 55.24 C ATOM 47 O VAL A 5 -3.862 2.178 -6.724 1.00 42.31 O ATOM 48 CB VAL A 5 -1.745 2.632 -4.285 1.00 75.41 C ATOM 49 CG1 VAL A 5 -0.608 3.315 -5.028 1.00 62.14 C ATOM 50 CG2 VAL A 5 -2.872 3.613 -3.999 1.00 40.12 C ATOM 0 H VAL A 5 -0.439 0.529 -4.607 1.00 44.04 H new ATOM 0 HA VAL A 5 -3.137 1.009 -4.576 1.00 62.52 H new ATOM 0 HB VAL A 5 -1.358 2.270 -3.332 1.00 75.41 H new ATOM 0 HG11 VAL A 5 -0.250 4.163 -4.444 1.00 62.14 H new ATOM 0 HG12 VAL A 5 0.207 2.607 -5.177 1.00 62.14 H new ATOM 0 HG13 VAL A 5 -0.965 3.666 -5.996 1.00 62.14 H new ATOM 0 HG21 VAL A 5 -2.483 4.458 -3.430 1.00 40.12 H new ATOM 0 HG22 VAL A 5 -3.291 3.971 -4.940 1.00 40.12 H new ATOM 0 HG23 VAL A 5 -3.651 3.114 -3.422 1.00 40.12 H new ATOM 60 N LEU A 6 -1.718 1.989 -7.382 1.00 34.24 N ATOM 61 CA LEU A 6 -1.984 2.428 -8.747 1.00 60.43 C ATOM 62 C LEU A 6 -2.620 1.308 -9.565 1.00 12.11 C ATOM 63 O LEU A 6 -3.409 1.561 -10.476 1.00 34.34 O ATOM 64 CB LEU A 6 -0.689 2.890 -9.416 1.00 45.33 C ATOM 65 CG LEU A 6 0.505 1.942 -9.296 1.00 72.12 C ATOM 66 CD1 LEU A 6 1.086 1.638 -10.669 1.00 15.24 C ATOM 67 CD2 LEU A 6 1.569 2.536 -8.385 1.00 34.05 C ATOM 0 H LEU A 6 -0.741 1.763 -7.195 1.00 34.24 H new ATOM 0 HA LEU A 6 -2.682 3.264 -8.704 1.00 60.43 H new ATOM 0 HB2 LEU A 6 -0.890 3.057 -10.474 1.00 45.33 H new ATOM 0 HB3 LEU A 6 -0.407 3.853 -8.990 1.00 45.33 H new ATOM 0 HG LEU A 6 0.159 1.007 -8.855 1.00 72.12 H new ATOM 0 HD11 LEU A 6 1.935 0.962 -10.563 1.00 15.24 H new ATOM 0 HD12 LEU A 6 0.324 1.169 -11.291 1.00 15.24 H new ATOM 0 HD13 LEU A 6 1.417 2.565 -11.138 1.00 15.24 H new ATOM 0 HD21 LEU A 6 2.411 1.847 -8.312 1.00 34.05 H new ATOM 0 HD22 LEU A 6 1.912 3.485 -8.796 1.00 34.05 H new ATOM 0 HD23 LEU A 6 1.148 2.701 -7.393 1.00 34.05 H new ATOM 79 N LYS A 7 -2.273 0.069 -9.233 1.00 14.24 N ATOM 80 CA LYS A 7 -2.812 -1.091 -9.933 1.00 15.43 C ATOM 81 C LYS A 7 -4.284 -1.297 -9.590 1.00 74.32 C ATOM 82 O LYS A 7 -5.127 -1.424 -10.479 1.00 30.13 O ATOM 83 CB LYS A 7 -2.013 -2.345 -9.574 1.00 73.50 C ATOM 84 CG LYS A 7 -0.710 -2.477 -10.343 1.00 71.11 C ATOM 85 CD LYS A 7 0.437 -1.793 -9.618 1.00 32.40 C ATOM 86 CE LYS A 7 1.515 -2.788 -9.218 1.00 23.43 C ATOM 87 NZ LYS A 7 2.207 -3.364 -10.404 1.00 42.32 N ATOM 0 H LYS A 7 -1.620 -0.158 -8.483 1.00 14.24 H new ATOM 0 HA LYS A 7 -2.729 -0.909 -11.005 1.00 15.43 H new ATOM 0 HB2 LYS A 7 -1.795 -2.333 -8.506 1.00 73.50 H new ATOM 0 HB3 LYS A 7 -2.628 -3.224 -9.764 1.00 73.50 H new ATOM 0 HG2 LYS A 7 -0.475 -3.532 -10.484 1.00 71.11 H new ATOM 0 HG3 LYS A 7 -0.826 -2.041 -11.335 1.00 71.11 H new ATOM 0 HD2 LYS A 7 0.869 -1.026 -10.260 1.00 32.40 H new ATOM 0 HD3 LYS A 7 0.058 -1.289 -8.729 1.00 32.40 H new ATOM 0 HE2 LYS A 7 2.245 -2.294 -8.576 1.00 23.43 H new ATOM 0 HE3 LYS A 7 1.068 -3.592 -8.633 1.00 23.43 H new ATOM 0 HZ1 LYS A 7 3.094 -3.816 -10.103 1.00 42.32 H new ATOM 0 HZ2 LYS A 7 1.593 -4.072 -10.854 1.00 42.32 H new ATOM 0 HZ3 LYS A 7 2.419 -2.606 -11.084 1.00 42.32 H new ATOM 101 N VAL A 8 -4.587 -1.329 -8.296 1.00 54.13 N ATOM 102 CA VAL A 8 -5.958 -1.517 -7.837 1.00 32.55 C ATOM 103 C VAL A 8 -6.908 -0.547 -8.529 1.00 14.01 C ATOM 104 O VAL A 8 -8.092 -0.838 -8.703 1.00 75.35 O ATOM 105 CB VAL A 8 -6.070 -1.328 -6.312 1.00 22.50 C ATOM 106 CG1 VAL A 8 -5.302 -2.419 -5.581 1.00 30.21 C ATOM 107 CG2 VAL A 8 -5.569 0.050 -5.908 1.00 64.13 C ATOM 0 H VAL A 8 -3.902 -1.227 -7.547 1.00 54.13 H new ATOM 0 HA VAL A 8 -6.239 -2.539 -8.091 1.00 32.55 H new ATOM 0 HB VAL A 8 -7.120 -1.405 -6.030 1.00 22.50 H new ATOM 0 HG11 VAL A 8 -5.392 -2.269 -4.505 1.00 30.21 H new ATOM 0 HG12 VAL A 8 -5.712 -3.393 -5.847 1.00 30.21 H new ATOM 0 HG13 VAL A 8 -4.251 -2.377 -5.866 1.00 30.21 H new ATOM 0 HG21 VAL A 8 -5.655 0.166 -4.828 1.00 64.13 H new ATOM 0 HG22 VAL A 8 -4.525 0.158 -6.202 1.00 64.13 H new ATOM 0 HG23 VAL A 8 -6.167 0.814 -6.404 1.00 64.13 H new ATOM 117 N LEU A 9 -6.383 0.608 -8.922 1.00 64.21 N ATOM 118 CA LEU A 9 -7.184 1.623 -9.597 1.00 21.00 C ATOM 119 C LEU A 9 -7.952 1.020 -10.769 1.00 42.20 C ATOM 120 O LEU A 9 -9.085 1.411 -11.050 1.00 74.11 O ATOM 121 CB LEU A 9 -6.290 2.762 -10.090 1.00 42.00 C ATOM 122 CG LEU A 9 -5.349 3.375 -9.052 1.00 33.44 C ATOM 123 CD1 LEU A 9 -4.689 4.629 -9.603 1.00 70.44 C ATOM 124 CD2 LEU A 9 -6.104 3.688 -7.768 1.00 23.23 C ATOM 0 H LEU A 9 -5.406 0.865 -8.785 1.00 64.21 H new ATOM 0 HA LEU A 9 -7.904 2.019 -8.880 1.00 21.00 H new ATOM 0 HB2 LEU A 9 -5.690 2.392 -10.921 1.00 42.00 H new ATOM 0 HB3 LEU A 9 -6.928 3.553 -10.485 1.00 42.00 H new ATOM 0 HG LEU A 9 -4.568 2.649 -8.824 1.00 33.44 H new ATOM 0 HD11 LEU A 9 -4.023 5.051 -8.850 1.00 70.44 H new ATOM 0 HD12 LEU A 9 -4.115 4.376 -10.494 1.00 70.44 H new ATOM 0 HD13 LEU A 9 -5.455 5.360 -9.860 1.00 70.44 H new ATOM 0 HD21 LEU A 9 -5.419 4.124 -7.040 1.00 23.23 H new ATOM 0 HD22 LEU A 9 -6.906 4.395 -7.981 1.00 23.23 H new ATOM 0 HD23 LEU A 9 -6.528 2.770 -7.362 1.00 23.23 H new ATOM 136 N THR A 10 -7.328 0.064 -11.450 1.00 24.23 N ATOM 137 CA THR A 10 -7.952 -0.594 -12.590 1.00 61.15 C ATOM 138 C THR A 10 -8.716 -1.840 -12.156 1.00 52.43 C ATOM 139 O THR A 10 -9.753 -2.177 -12.730 1.00 2.44 O ATOM 140 CB THR A 10 -6.908 -0.990 -13.651 1.00 64.22 C ATOM 141 OG1 THR A 10 -5.883 0.007 -13.726 1.00 41.23 O ATOM 142 CG2 THR A 10 -7.559 -1.159 -15.015 1.00 52.25 C ATOM 0 H THR A 10 -6.390 -0.272 -11.231 1.00 24.23 H new ATOM 0 HA THR A 10 -8.648 0.123 -13.026 1.00 61.15 H new ATOM 0 HB THR A 10 -6.467 -1.942 -13.357 1.00 64.22 H new ATOM 0 HG1 THR A 10 -5.222 -0.253 -14.402 1.00 41.23 H new ATOM 0 HG21 THR A 10 -6.802 -1.439 -15.747 1.00 52.25 H new ATOM 0 HG22 THR A 10 -8.318 -1.940 -14.962 1.00 52.25 H new ATOM 0 HG23 THR A 10 -8.025 -0.220 -15.315 1.00 52.25 H new ATOM 150 N THR A 11 -8.199 -2.521 -11.139 1.00 22.22 N ATOM 151 CA THR A 11 -8.832 -3.730 -10.628 1.00 34.11 C ATOM 152 C THR A 11 -10.168 -3.413 -9.966 1.00 13.13 C ATOM 153 O THR A 11 -11.026 -4.284 -9.828 1.00 11.13 O ATOM 154 CB THR A 11 -7.927 -4.452 -9.612 1.00 34.31 C ATOM 155 OG1 THR A 11 -6.554 -4.315 -9.994 1.00 54.34 O ATOM 156 CG2 THR A 11 -8.288 -5.927 -9.519 1.00 22.22 C ATOM 0 H THR A 11 -7.343 -2.256 -10.652 1.00 22.22 H new ATOM 0 HA THR A 11 -8.999 -4.385 -11.483 1.00 34.11 H new ATOM 0 HB THR A 11 -8.079 -3.994 -8.634 1.00 34.31 H new ATOM 0 HG1 THR A 11 -5.986 -4.775 -9.342 1.00 54.34 H new ATOM 0 HG21 THR A 11 -7.636 -6.416 -8.796 1.00 22.22 H new ATOM 0 HG22 THR A 11 -9.325 -6.028 -9.199 1.00 22.22 H new ATOM 0 HG23 THR A 11 -8.162 -6.395 -10.495 1.00 22.22 H new ATOM 164 N GLY A 12 -10.339 -2.159 -9.558 1.00 4.13 N ATOM 165 CA GLY A 12 -11.574 -1.749 -8.915 1.00 64.12 C ATOM 166 C GLY A 12 -12.727 -1.637 -9.893 1.00 24.41 C ATOM 167 O GLY A 12 -13.892 -1.685 -9.498 1.00 13.51 O ATOM 0 H GLY A 12 -9.644 -1.420 -9.661 1.00 4.13 H new ATOM 0 HA2 GLY A 12 -11.831 -2.467 -8.136 1.00 64.12 H new ATOM 0 HA3 GLY A 12 -11.423 -0.787 -8.424 1.00 64.12 H new ATOM 171 N LEU A 13 -12.403 -1.487 -11.172 1.00 65.44 N ATOM 172 CA LEU A 13 -13.420 -1.367 -12.210 1.00 55.34 C ATOM 173 C LEU A 13 -14.241 -2.648 -12.320 1.00 65.15 C ATOM 174 O LEU A 13 -15.462 -2.648 -12.168 1.00 12.55 O ATOM 175 CB LEU A 13 -12.769 -1.048 -13.557 1.00 4.30 C ATOM 176 CG LEU A 13 -13.496 -1.572 -14.796 1.00 1.43 C ATOM 177 CD1 LEU A 13 -14.881 -0.954 -14.902 1.00 54.34 C ATOM 178 CD2 LEU A 13 -12.685 -1.286 -16.051 1.00 64.31 C ATOM 0 H LEU A 13 -11.443 -1.446 -11.515 1.00 65.44 H new ATOM 0 HA LEU A 13 -14.089 -0.551 -11.935 1.00 55.34 H new ATOM 0 HB2 LEU A 13 -12.676 0.034 -13.646 1.00 4.30 H new ATOM 0 HB3 LEU A 13 -11.758 -1.455 -13.555 1.00 4.30 H new ATOM 0 HG LEU A 13 -13.608 -2.652 -14.699 1.00 1.43 H new ATOM 0 HD11 LEU A 13 -15.384 -1.338 -15.789 1.00 54.34 H new ATOM 0 HD12 LEU A 13 -15.462 -1.210 -14.016 1.00 54.34 H new ATOM 0 HD13 LEU A 13 -14.791 0.130 -14.977 1.00 54.34 H new ATOM 0 HD21 LEU A 13 -13.218 -1.666 -16.923 1.00 64.31 H new ATOM 0 HD22 LEU A 13 -12.541 -0.210 -16.154 1.00 64.31 H new ATOM 0 HD23 LEU A 13 -11.714 -1.776 -15.977 1.00 64.31 H new ATOM 190 N PRO A 14 -13.554 -3.769 -12.590 1.00 54.30 N ATOM 191 CA PRO A 14 -14.199 -5.079 -12.724 1.00 2.44 C ATOM 192 C PRO A 14 -14.725 -5.604 -11.392 1.00 71.24 C ATOM 193 O PRO A 14 -15.664 -6.399 -11.356 1.00 1.13 O ATOM 194 CB PRO A 14 -13.074 -5.976 -13.246 1.00 2.24 C ATOM 195 CG PRO A 14 -11.820 -5.321 -12.778 1.00 63.33 C ATOM 196 CD PRO A 14 -12.097 -3.843 -12.785 1.00 23.44 C ATOM 0 HA PRO A 14 -15.070 -5.040 -13.378 1.00 2.44 H new ATOM 0 HB2 PRO A 14 -13.161 -6.989 -12.854 1.00 2.24 H new ATOM 0 HB3 PRO A 14 -13.100 -6.051 -14.333 1.00 2.24 H new ATOM 0 HG2 PRO A 14 -11.551 -5.663 -11.779 1.00 63.33 H new ATOM 0 HG3 PRO A 14 -10.984 -5.564 -13.434 1.00 63.33 H new ATOM 0 HD2 PRO A 14 -11.558 -3.329 -11.989 1.00 23.44 H new ATOM 0 HD3 PRO A 14 -11.793 -3.382 -13.725 1.00 23.44 H new ATOM 204 N ALA A 15 -14.114 -5.155 -10.301 1.00 14.21 N ATOM 205 CA ALA A 15 -14.523 -5.578 -8.968 1.00 35.25 C ATOM 206 C ALA A 15 -15.709 -4.757 -8.471 1.00 23.55 C ATOM 207 O ALA A 15 -16.505 -5.227 -7.656 1.00 62.54 O ATOM 208 CB ALA A 15 -13.357 -5.466 -7.997 1.00 51.30 C ATOM 0 H ALA A 15 -13.334 -4.498 -10.314 1.00 14.21 H new ATOM 0 HA ALA A 15 -14.835 -6.621 -9.025 1.00 35.25 H new ATOM 0 HB1 ALA A 15 -13.677 -5.785 -7.005 1.00 51.30 H new ATOM 0 HB2 ALA A 15 -12.539 -6.101 -8.336 1.00 51.30 H new ATOM 0 HB3 ALA A 15 -13.018 -4.431 -7.953 1.00 51.30 H new ATOM 214 N LEU A 16 -15.820 -3.529 -8.964 1.00 73.31 N ATOM 215 CA LEU A 16 -16.909 -2.642 -8.569 1.00 60.04 C ATOM 216 C LEU A 16 -18.262 -3.242 -8.938 1.00 63.44 C ATOM 217 O LEU A 16 -19.100 -3.488 -8.071 1.00 12.14 O ATOM 218 CB LEU A 16 -16.746 -1.275 -9.236 1.00 11.21 C ATOM 219 CG LEU A 16 -17.943 -0.329 -9.130 1.00 32.53 C ATOM 220 CD1 LEU A 16 -17.499 1.043 -8.648 1.00 64.12 C ATOM 221 CD2 LEU A 16 -18.658 -0.221 -10.469 1.00 23.22 C ATOM 0 H LEU A 16 -15.170 -3.124 -9.638 1.00 73.31 H new ATOM 0 HA LEU A 16 -16.870 -2.519 -7.487 1.00 60.04 H new ATOM 0 HB2 LEU A 16 -15.878 -0.781 -8.799 1.00 11.21 H new ATOM 0 HB3 LEU A 16 -16.525 -1.432 -10.292 1.00 11.21 H new ATOM 0 HG LEU A 16 -18.641 -0.739 -8.400 1.00 32.53 H new ATOM 0 HD11 LEU A 16 -18.364 1.702 -8.579 1.00 64.12 H new ATOM 0 HD12 LEU A 16 -17.034 0.951 -7.667 1.00 64.12 H new ATOM 0 HD13 LEU A 16 -16.780 1.461 -9.353 1.00 64.12 H new ATOM 0 HD21 LEU A 16 -19.507 0.456 -10.375 1.00 23.22 H new ATOM 0 HD22 LEU A 16 -17.968 0.164 -11.220 1.00 23.22 H new ATOM 0 HD23 LEU A 16 -19.012 -1.206 -10.773 1.00 23.22 H new ATOM 233 N ILE A 17 -18.466 -3.478 -10.230 1.00 31.11 N ATOM 234 CA ILE A 17 -19.716 -4.053 -10.713 1.00 5.13 C ATOM 235 C ILE A 17 -19.845 -5.514 -10.296 1.00 74.24 C ATOM 236 O ILE A 17 -20.951 -6.021 -10.109 1.00 74.03 O ATOM 237 CB ILE A 17 -19.824 -3.956 -12.246 1.00 34.11 C ATOM 238 CG1 ILE A 17 -18.948 -5.020 -12.910 1.00 31.45 C ATOM 239 CG2 ILE A 17 -19.427 -2.565 -12.718 1.00 75.43 C ATOM 240 CD1 ILE A 17 -17.467 -4.727 -12.818 1.00 11.21 C ATOM 0 H ILE A 17 -17.782 -3.280 -10.961 1.00 31.11 H new ATOM 0 HA ILE A 17 -20.524 -3.477 -10.263 1.00 5.13 H new ATOM 0 HB ILE A 17 -20.860 -4.134 -12.534 1.00 34.11 H new ATOM 0 HG12 ILE A 17 -19.149 -5.986 -12.446 1.00 31.45 H new ATOM 0 HG13 ILE A 17 -19.228 -5.107 -13.960 1.00 31.45 H new ATOM 0 HG21 ILE A 17 -19.508 -2.512 -13.804 1.00 75.43 H new ATOM 0 HG22 ILE A 17 -20.089 -1.825 -12.268 1.00 75.43 H new ATOM 0 HG23 ILE A 17 -18.399 -2.360 -12.421 1.00 75.43 H new ATOM 0 HD11 ILE A 17 -16.907 -5.523 -13.310 1.00 11.21 H new ATOM 0 HD12 ILE A 17 -17.253 -3.777 -13.308 1.00 11.21 H new ATOM 0 HD13 ILE A 17 -17.172 -4.670 -11.770 1.00 11.21 H new ATOM 252 N SER A 18 -18.708 -6.186 -10.151 1.00 44.23 N ATOM 253 CA SER A 18 -18.694 -7.590 -9.759 1.00 23.15 C ATOM 254 C SER A 18 -19.380 -7.784 -8.410 1.00 54.10 C ATOM 255 O SER A 18 -20.053 -8.790 -8.183 1.00 3.34 O ATOM 256 CB SER A 18 -17.256 -8.108 -9.691 1.00 22.35 C ATOM 257 OG SER A 18 -17.194 -9.354 -9.017 1.00 42.41 O ATOM 0 H SER A 18 -17.784 -5.781 -10.299 1.00 44.23 H new ATOM 0 HA SER A 18 -19.242 -8.157 -10.511 1.00 23.15 H new ATOM 0 HB2 SER A 18 -16.857 -8.216 -10.700 1.00 22.35 H new ATOM 0 HB3 SER A 18 -16.628 -7.381 -9.176 1.00 22.35 H new ATOM 0 HG SER A 18 -16.265 -9.664 -8.988 1.00 42.41 H new ATOM 263 N TRP A 19 -19.206 -6.814 -7.520 1.00 2.11 N ATOM 264 CA TRP A 19 -19.808 -6.877 -6.193 1.00 53.11 C ATOM 265 C TRP A 19 -21.326 -6.989 -6.289 1.00 62.32 C ATOM 266 O TRP A 19 -21.928 -7.892 -5.707 1.00 53.30 O ATOM 267 CB TRP A 19 -19.427 -5.640 -5.378 1.00 23.20 C ATOM 268 CG TRP A 19 -20.115 -5.569 -4.049 1.00 34.23 C ATOM 269 CD1 TRP A 19 -19.671 -6.088 -2.866 1.00 64.24 C ATOM 270 CD2 TRP A 19 -21.373 -4.945 -3.767 1.00 44.52 C ATOM 271 NE1 TRP A 19 -20.576 -5.824 -1.867 1.00 4.12 N ATOM 272 CE2 TRP A 19 -21.628 -5.123 -2.393 1.00 41.34 C ATOM 273 CE3 TRP A 19 -22.306 -4.250 -4.541 1.00 72.32 C ATOM 274 CZ2 TRP A 19 -22.778 -4.633 -1.781 1.00 11.33 C ATOM 275 CZ3 TRP A 19 -23.447 -3.765 -3.932 1.00 15.23 C ATOM 276 CH2 TRP A 19 -23.675 -3.957 -2.563 1.00 13.15 C ATOM 0 H TRP A 19 -18.653 -5.974 -7.693 1.00 2.11 H new ATOM 0 HA TRP A 19 -19.427 -7.766 -5.691 1.00 53.11 H new ATOM 0 HB2 TRP A 19 -18.348 -5.635 -5.221 1.00 23.20 H new ATOM 0 HB3 TRP A 19 -19.670 -4.746 -5.953 1.00 23.20 H new ATOM 0 HD1 TRP A 19 -18.744 -6.627 -2.735 1.00 64.24 H new ATOM 0 HE1 TRP A 19 -20.480 -6.105 -0.891 1.00 4.12 H new ATOM 0 HE3 TRP A 19 -22.138 -4.095 -5.597 1.00 72.32 H new ATOM 0 HZ2 TRP A 19 -22.956 -4.781 -0.726 1.00 11.33 H new ATOM 0 HZ3 TRP A 19 -24.176 -3.229 -4.521 1.00 15.23 H new ATOM 0 HH2 TRP A 19 -24.576 -3.564 -2.116 1.00 13.15 H new ATOM 287 N ILE A 20 -21.937 -6.069 -7.027 1.00 15.34 N ATOM 288 CA ILE A 20 -23.385 -6.067 -7.199 1.00 2.40 C ATOM 289 C ILE A 20 -23.833 -7.215 -8.097 1.00 12.15 C ATOM 290 O ILE A 20 -24.924 -7.761 -7.927 1.00 64.12 O ATOM 291 CB ILE A 20 -23.878 -4.737 -7.800 1.00 73.31 C ATOM 292 CG1 ILE A 20 -25.399 -4.760 -7.964 1.00 14.25 C ATOM 293 CG2 ILE A 20 -23.200 -4.476 -9.137 1.00 33.51 C ATOM 294 CD1 ILE A 20 -25.977 -3.442 -8.431 1.00 5.12 C ATOM 0 H ILE A 20 -21.453 -5.316 -7.515 1.00 15.34 H new ATOM 0 HA ILE A 20 -23.821 -6.193 -6.208 1.00 2.40 H new ATOM 0 HB ILE A 20 -23.616 -3.928 -7.118 1.00 73.31 H new ATOM 0 HG12 ILE A 20 -25.667 -5.538 -8.678 1.00 14.25 H new ATOM 0 HG13 ILE A 20 -25.855 -5.030 -7.012 1.00 14.25 H new ATOM 0 HG21 ILE A 20 -23.559 -3.533 -9.549 1.00 33.51 H new ATOM 0 HG22 ILE A 20 -22.121 -4.422 -8.993 1.00 33.51 H new ATOM 0 HG23 ILE A 20 -23.434 -5.286 -9.828 1.00 33.51 H new ATOM 0 HD11 ILE A 20 -27.059 -3.532 -8.525 1.00 5.12 H new ATOM 0 HD12 ILE A 20 -25.740 -2.663 -7.706 1.00 5.12 H new ATOM 0 HD13 ILE A 20 -25.549 -3.180 -9.399 1.00 5.12 H new ATOM 306 N LYS A 21 -22.984 -7.578 -9.052 1.00 21.44 N ATOM 307 CA LYS A 21 -23.290 -8.664 -9.975 1.00 64.33 C ATOM 308 C LYS A 21 -23.530 -9.968 -9.222 1.00 25.55 C ATOM 309 O LYS A 21 -24.584 -10.589 -9.356 1.00 72.11 O ATOM 310 CB LYS A 21 -22.148 -8.845 -10.978 1.00 63.10 C ATOM 311 CG LYS A 21 -22.305 -8.009 -12.236 1.00 42.40 C ATOM 312 CD LYS A 21 -21.052 -8.053 -13.095 1.00 11.40 C ATOM 313 CE LYS A 21 -21.097 -7.008 -14.199 1.00 43.24 C ATOM 314 NZ LYS A 21 -22.175 -7.290 -15.187 1.00 32.03 N ATOM 0 H LYS A 21 -22.078 -7.136 -9.207 1.00 21.44 H new ATOM 0 HA LYS A 21 -24.201 -8.403 -10.513 1.00 64.33 H new ATOM 0 HB2 LYS A 21 -21.206 -8.585 -10.494 1.00 63.10 H new ATOM 0 HB3 LYS A 21 -22.084 -9.897 -11.257 1.00 63.10 H new ATOM 0 HG2 LYS A 21 -23.155 -8.374 -12.812 1.00 42.40 H new ATOM 0 HG3 LYS A 21 -22.524 -6.977 -11.963 1.00 42.40 H new ATOM 0 HD2 LYS A 21 -20.175 -7.886 -12.470 1.00 11.40 H new ATOM 0 HD3 LYS A 21 -20.946 -9.045 -13.535 1.00 11.40 H new ATOM 0 HE2 LYS A 21 -21.255 -6.023 -13.760 1.00 43.24 H new ATOM 0 HE3 LYS A 21 -20.135 -6.978 -14.710 1.00 43.24 H new ATOM 0 HZ1 LYS A 21 -22.206 -6.528 -15.894 1.00 32.03 H new ATOM 0 HZ2 LYS A 21 -21.983 -8.195 -15.661 1.00 32.03 H new ATOM 0 HZ3 LYS A 21 -23.090 -7.344 -14.696 1.00 32.03 H new ATOM 328 N ARG A 22 -22.545 -10.377 -8.428 1.00 34.54 N ATOM 329 CA ARG A 22 -22.650 -11.608 -7.652 1.00 53.33 C ATOM 330 C ARG A 22 -23.895 -11.589 -6.769 1.00 64.32 C ATOM 331 O ARG A 22 -24.444 -12.637 -6.429 1.00 62.52 O ATOM 332 CB ARG A 22 -21.402 -11.800 -6.789 1.00 50.30 C ATOM 333 CG ARG A 22 -21.190 -10.692 -5.770 1.00 30.21 C ATOM 334 CD ARG A 22 -20.275 -11.141 -4.642 1.00 23.24 C ATOM 335 NE ARG A 22 -19.421 -10.056 -4.165 1.00 21.52 N ATOM 336 CZ ARG A 22 -18.291 -10.251 -3.494 1.00 33.13 C ATOM 337 NH1 ARG A 22 -17.881 -11.482 -3.222 1.00 35.50 N ATOM 338 NH2 ARG A 22 -17.569 -9.213 -3.093 1.00 43.22 N ATOM 0 H ARG A 22 -21.666 -9.874 -8.305 1.00 34.54 H new ATOM 0 HA ARG A 22 -22.733 -12.442 -8.349 1.00 53.33 H new ATOM 0 HB2 ARG A 22 -21.475 -12.754 -6.266 1.00 50.30 H new ATOM 0 HB3 ARG A 22 -20.528 -11.858 -7.437 1.00 50.30 H new ATOM 0 HG2 ARG A 22 -20.761 -9.820 -6.263 1.00 30.21 H new ATOM 0 HG3 ARG A 22 -22.152 -10.385 -5.359 1.00 30.21 H new ATOM 0 HD2 ARG A 22 -20.877 -11.519 -3.815 1.00 23.24 H new ATOM 0 HD3 ARG A 22 -19.653 -11.967 -4.987 1.00 23.24 H new ATOM 0 HE ARG A 22 -19.708 -9.096 -4.358 1.00 21.52 H new ATOM 0 HH11 ARG A 22 -18.434 -12.283 -3.528 1.00 35.50 H new ATOM 0 HH12 ARG A 22 -17.013 -11.628 -2.707 1.00 35.50 H new ATOM 0 HH21 ARG A 22 -17.881 -8.264 -3.300 1.00 43.22 H new ATOM 0 HH22 ARG A 22 -16.702 -9.364 -2.578 1.00 43.22 H new ATOM 352 N LYS A 23 -24.334 -10.391 -6.400 1.00 52.13 N ATOM 353 CA LYS A 23 -25.514 -10.234 -5.557 1.00 64.15 C ATOM 354 C LYS A 23 -26.713 -10.957 -6.161 1.00 35.43 C ATOM 355 O LYS A 23 -27.358 -11.770 -5.497 1.00 54.52 O ATOM 356 CB LYS A 23 -25.840 -8.750 -5.372 1.00 24.52 C ATOM 357 CG LYS A 23 -26.708 -8.466 -4.159 1.00 13.32 C ATOM 358 CD LYS A 23 -25.880 -8.378 -2.888 1.00 31.11 C ATOM 359 CE LYS A 23 -26.581 -7.550 -1.822 1.00 21.01 C ATOM 360 NZ LYS A 23 -25.770 -7.447 -0.577 1.00 60.41 N ATOM 0 H LYS A 23 -23.890 -9.514 -6.671 1.00 52.13 H new ATOM 0 HA LYS A 23 -25.297 -10.676 -4.585 1.00 64.15 H new ATOM 0 HB2 LYS A 23 -24.909 -8.190 -5.281 1.00 24.52 H new ATOM 0 HB3 LYS A 23 -26.347 -8.384 -6.265 1.00 24.52 H new ATOM 0 HG2 LYS A 23 -27.248 -7.531 -4.308 1.00 13.32 H new ATOM 0 HG3 LYS A 23 -27.456 -9.252 -4.053 1.00 13.32 H new ATOM 0 HD2 LYS A 23 -25.691 -9.381 -2.505 1.00 31.11 H new ATOM 0 HD3 LYS A 23 -24.910 -7.935 -3.114 1.00 31.11 H new ATOM 0 HE2 LYS A 23 -26.779 -6.551 -2.210 1.00 21.01 H new ATOM 0 HE3 LYS A 23 -27.547 -7.999 -1.590 1.00 21.01 H new ATOM 0 HZ1 LYS A 23 -26.282 -6.875 0.125 1.00 60.41 H new ATOM 0 HZ2 LYS A 23 -25.602 -8.399 -0.192 1.00 60.41 H new ATOM 0 HZ3 LYS A 23 -24.858 -6.995 -0.793 1.00 60.41 H new ATOM 374 N ARG A 24 -27.006 -10.658 -7.422 1.00 72.31 N ATOM 375 CA ARG A 24 -28.128 -11.281 -8.114 1.00 53.52 C ATOM 376 C ARG A 24 -27.663 -11.971 -9.393 1.00 30.11 C ATOM 377 O ARG A 24 -27.579 -13.197 -9.451 1.00 63.41 O ATOM 378 CB ARG A 24 -29.194 -10.234 -8.446 1.00 31.32 C ATOM 379 CG ARG A 24 -28.648 -8.819 -8.547 1.00 31.44 C ATOM 380 CD ARG A 24 -29.500 -7.958 -9.466 1.00 1.25 C ATOM 381 NE ARG A 24 -30.754 -7.558 -8.834 1.00 35.23 N ATOM 382 CZ ARG A 24 -31.736 -6.936 -9.477 1.00 42.22 C ATOM 383 NH1 ARG A 24 -31.608 -6.644 -10.764 1.00 55.22 N ATOM 384 NH2 ARG A 24 -32.848 -6.605 -8.833 1.00 43.43 N ATOM 0 H ARG A 24 -26.482 -9.988 -7.985 1.00 72.31 H new ATOM 0 HA ARG A 24 -28.559 -12.032 -7.452 1.00 53.52 H new ATOM 0 HB2 ARG A 24 -29.670 -10.499 -9.390 1.00 31.32 H new ATOM 0 HB3 ARG A 24 -29.969 -10.261 -7.680 1.00 31.32 H new ATOM 0 HG2 ARG A 24 -28.613 -8.370 -7.555 1.00 31.44 H new ATOM 0 HG3 ARG A 24 -27.624 -8.849 -8.920 1.00 31.44 H new ATOM 0 HD2 ARG A 24 -28.939 -7.069 -9.753 1.00 1.25 H new ATOM 0 HD3 ARG A 24 -29.715 -8.508 -10.382 1.00 1.25 H new ATOM 0 HE ARG A 24 -30.883 -7.768 -7.844 1.00 35.23 H new ATOM 0 HH11 ARG A 24 -30.755 -6.897 -11.262 1.00 55.22 H new ATOM 0 HH12 ARG A 24 -32.363 -6.166 -11.256 1.00 55.22 H new ATOM 0 HH21 ARG A 24 -32.950 -6.828 -7.843 1.00 43.43 H new ATOM 0 HH22 ARG A 24 -33.601 -6.127 -9.328 1.00 43.43 H new ATOM 398 N GLN A 25 -27.363 -11.175 -10.414 1.00 13.21 N ATOM 399 CA GLN A 25 -26.908 -11.710 -11.692 1.00 30.15 C ATOM 400 C GLN A 25 -25.728 -10.907 -12.229 1.00 24.45 C ATOM 401 O GLN A 25 -25.499 -9.771 -11.815 1.00 21.23 O ATOM 402 CB GLN A 25 -28.051 -11.702 -12.708 1.00 43.54 C ATOM 403 CG GLN A 25 -28.837 -13.002 -12.751 1.00 14.44 C ATOM 404 CD GLN A 25 -29.485 -13.248 -14.099 1.00 21.41 C ATOM 405 OE1 GLN A 25 -30.286 -12.442 -14.573 1.00 32.34 O ATOM 406 NE2 GLN A 25 -29.140 -14.367 -14.726 1.00 33.35 N ATOM 0 H GLN A 25 -27.427 -10.158 -10.381 1.00 13.21 H new ATOM 0 HA GLN A 25 -26.581 -12.738 -11.532 1.00 30.15 H new ATOM 0 HB2 GLN A 25 -28.731 -10.884 -12.471 1.00 43.54 H new ATOM 0 HB3 GLN A 25 -27.644 -11.501 -13.699 1.00 43.54 H new ATOM 0 HG2 GLN A 25 -28.171 -13.832 -12.515 1.00 14.44 H new ATOM 0 HG3 GLN A 25 -29.607 -12.982 -11.980 1.00 14.44 H new ATOM 0 HE21 GLN A 25 -28.472 -15.007 -14.296 1.00 33.35 H new ATOM 0 HE22 GLN A 25 -29.543 -14.586 -15.637 1.00 33.35 H new ATOM 415 N GLN A 26 -24.982 -11.506 -13.151 1.00 61.43 N ATOM 416 CA GLN A 26 -23.824 -10.847 -13.744 1.00 13.44 C ATOM 417 C GLN A 26 -24.257 -9.705 -14.658 1.00 20.21 C ATOM 418 O GLN A 26 -24.700 -9.932 -15.785 1.00 4.14 O ATOM 419 CB GLN A 26 -22.983 -11.854 -14.529 1.00 70.21 C ATOM 420 CG GLN A 26 -21.703 -11.265 -15.099 1.00 2.23 C ATOM 421 CD GLN A 26 -20.497 -11.527 -14.218 1.00 13.54 C ATOM 422 OE1 GLN A 26 -20.619 -12.093 -13.131 1.00 72.33 O ATOM 423 NE2 GLN A 26 -19.324 -11.114 -14.682 1.00 24.21 N ATOM 0 H GLN A 26 -25.159 -12.447 -13.504 1.00 61.43 H new ATOM 0 HA GLN A 26 -23.220 -10.433 -12.936 1.00 13.44 H new ATOM 0 HB2 GLN A 26 -22.729 -12.690 -13.877 1.00 70.21 H new ATOM 0 HB3 GLN A 26 -23.582 -12.257 -15.345 1.00 70.21 H new ATOM 0 HG2 GLN A 26 -21.523 -11.685 -16.089 1.00 2.23 H new ATOM 0 HG3 GLN A 26 -21.828 -10.190 -15.227 1.00 2.23 H new ATOM 0 HE21 GLN A 26 -19.269 -10.649 -15.588 1.00 24.21 H new ATOM 0 HE22 GLN A 26 -18.478 -11.261 -14.132 1.00 24.21 H new TER 432 GLN A 26