USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 228 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 Set 1.1: A 21 LYS NZ :NH3+ -134:sc= 1.28 (180deg=0) USER MOD Set 1.2: A 25 GLN : amide:sc= -0.61 K(o=0.67,f=-7.1!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -160:sc= -1.34 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.405 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.226 X(o=-0.23,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.200 -3.399 -5.367 1.00 1.00 N ATOM 11 CA ILE A 2 1.051 -3.156 -6.309 1.00 1.00 C ATOM 12 C ILE A 2 -0.171 -2.531 -5.618 1.00 1.00 C ATOM 13 O ILE A 2 -1.097 -2.106 -6.279 1.00 1.00 O ATOM 14 CB ILE A 2 0.648 -4.513 -6.971 1.00 1.00 C ATOM 15 CG1 ILE A 2 0.615 -5.693 -5.955 1.00 1.00 C ATOM 16 CG2 ILE A 2 1.687 -4.849 -8.063 1.00 1.00 C ATOM 17 CD1 ILE A 2 -0.484 -5.486 -4.889 1.00 1.00 C ATOM 0 HA ILE A 2 1.385 -2.439 -7.059 1.00 1.00 H new ATOM 0 HB ILE A 2 -0.356 -4.395 -7.378 1.00 1.00 H new ATOM 0 HG12 ILE A 2 0.438 -6.628 -6.486 1.00 1.00 H new ATOM 0 HG13 ILE A 2 1.586 -5.783 -5.467 1.00 1.00 H new ATOM 0 HG21 ILE A 2 1.423 -5.794 -8.538 1.00 1.00 H new ATOM 0 HG22 ILE A 2 1.697 -4.057 -8.812 1.00 1.00 H new ATOM 0 HG23 ILE A 2 2.675 -4.933 -7.611 1.00 1.00 H new ATOM 0 HD11 ILE A 2 -0.481 -6.327 -4.195 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -0.291 -4.563 -4.342 1.00 1.00 H new ATOM 0 HD13 ILE A 2 -1.457 -5.422 -5.377 1.00 1.00 H new ATOM 29 N GLY A 3 -0.139 -2.502 -4.311 1.00 1.00 N ATOM 30 CA GLY A 3 -1.240 -1.930 -3.463 1.00 1.00 C ATOM 31 C GLY A 3 -2.003 -0.743 -4.061 1.00 1.00 C ATOM 32 O GLY A 3 -3.216 -0.751 -4.123 1.00 1.00 O ATOM 0 H GLY A 3 0.643 -2.869 -3.768 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -1.955 -2.724 -3.247 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -0.813 -1.618 -2.510 1.00 1.00 H new ATOM 36 N ALA A 4 -1.275 0.257 -4.486 1.00 1.00 N ATOM 37 CA ALA A 4 -1.935 1.465 -5.083 1.00 1.00 C ATOM 38 C ALA A 4 -1.895 1.453 -6.599 1.00 1.00 C ATOM 39 O ALA A 4 -2.314 2.398 -7.231 1.00 1.00 O ATOM 40 CB ALA A 4 -1.246 2.724 -4.624 1.00 1.00 C ATOM 0 H ALA A 4 -0.256 0.293 -4.447 1.00 1.00 H new ATOM 0 HA ALA A 4 -2.972 1.440 -4.749 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -1.738 3.590 -5.067 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -1.299 2.792 -3.537 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -0.202 2.701 -4.935 1.00 1.00 H new ATOM 46 N VAL A 5 -1.397 0.385 -7.134 1.00 1.00 N ATOM 47 CA VAL A 5 -1.304 0.248 -8.610 1.00 1.00 C ATOM 48 C VAL A 5 -2.603 -0.446 -9.002 1.00 1.00 C ATOM 49 O VAL A 5 -3.338 0.063 -9.823 1.00 1.00 O ATOM 50 CB VAL A 5 -0.073 -0.624 -8.979 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.103 -0.618 -10.512 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.209 -0.056 -8.309 1.00 1.00 C ATOM 0 H VAL A 5 -1.044 -0.413 -6.606 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.178 1.201 -9.124 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.233 -1.642 -8.624 1.00 1.00 H new ATOM 0 HG11 VAL A 5 0.965 -1.228 -10.782 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.791 -1.026 -10.983 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.260 0.404 -10.856 1.00 1.00 H new ATOM 0 HG21 VAL A 5 2.064 -0.677 -8.576 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.379 0.964 -8.654 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.084 -0.056 -7.226 1.00 1.00 H new ATOM 62 N LEU A 6 -2.854 -1.584 -8.405 1.00 1.00 N ATOM 63 CA LEU A 6 -4.104 -2.353 -8.714 1.00 1.00 C ATOM 64 C LEU A 6 -5.292 -1.410 -8.931 1.00 1.00 C ATOM 65 O LEU A 6 -5.885 -1.380 -9.995 1.00 1.00 O ATOM 66 CB LEU A 6 -4.411 -3.325 -7.542 1.00 1.00 C ATOM 67 CG LEU A 6 -3.299 -4.396 -7.425 1.00 1.00 C ATOM 68 CD1 LEU A 6 -3.696 -5.419 -6.343 1.00 1.00 C ATOM 69 CD2 LEU A 6 -3.101 -5.134 -8.773 1.00 1.00 C ATOM 0 H LEU A 6 -2.244 -2.018 -7.712 1.00 1.00 H new ATOM 0 HA LEU A 6 -3.947 -2.917 -9.633 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.487 -2.767 -6.609 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -5.375 -3.808 -7.704 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.365 -3.902 -7.157 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.917 -6.176 -6.255 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.816 -4.909 -5.387 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -4.636 -5.896 -6.620 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.315 -5.882 -8.667 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -4.031 -5.624 -9.060 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.817 -4.416 -9.543 1.00 1.00 H new ATOM 81 N LYS A 7 -5.584 -0.669 -7.888 1.00 1.00 N ATOM 82 CA LYS A 7 -6.720 0.301 -7.954 1.00 1.00 C ATOM 83 C LYS A 7 -6.683 1.093 -9.269 1.00 1.00 C ATOM 84 O LYS A 7 -7.679 1.195 -9.960 1.00 1.00 O ATOM 85 CB LYS A 7 -6.675 1.293 -6.746 1.00 1.00 C ATOM 86 CG LYS A 7 -5.248 1.595 -6.247 1.00 1.00 C ATOM 87 CD LYS A 7 -5.261 2.911 -5.423 1.00 1.00 C ATOM 88 CE LYS A 7 -5.748 2.625 -3.980 1.00 1.00 C ATOM 89 NZ LYS A 7 -5.693 3.877 -3.162 1.00 1.00 N ATOM 0 H LYS A 7 -5.086 -0.695 -6.998 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.647 -0.271 -7.909 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -7.155 2.228 -7.036 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -7.258 0.878 -5.924 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -4.883 0.772 -5.633 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -4.567 1.688 -7.093 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -4.262 3.345 -5.399 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -5.915 3.642 -5.899 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -6.767 2.240 -4.001 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -5.126 1.855 -3.524 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -6.021 3.675 -2.196 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -4.714 4.227 -3.129 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -6.305 4.600 -3.592 1.00 1.00 H new ATOM 103 N VAL A 8 -5.535 1.632 -9.598 1.00 1.00 N ATOM 104 CA VAL A 8 -5.418 2.418 -10.866 1.00 1.00 C ATOM 105 C VAL A 8 -5.951 1.570 -12.051 1.00 1.00 C ATOM 106 O VAL A 8 -6.767 2.009 -12.842 1.00 1.00 O ATOM 107 CB VAL A 8 -3.917 2.786 -11.019 1.00 1.00 C ATOM 108 CG1 VAL A 8 -3.677 3.517 -12.317 1.00 1.00 C ATOM 109 CG2 VAL A 8 -3.499 3.719 -9.858 1.00 1.00 C ATOM 0 H VAL A 8 -4.679 1.563 -9.048 1.00 1.00 H new ATOM 0 HA VAL A 8 -6.014 3.331 -10.850 1.00 1.00 H new ATOM 0 HB VAL A 8 -3.335 1.864 -11.007 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -2.619 3.766 -12.404 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.971 2.881 -13.152 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -4.268 4.433 -12.333 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -2.446 3.980 -9.962 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -4.102 4.627 -9.886 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -3.655 3.209 -8.907 1.00 1.00 H new ATOM 119 N LEU A 9 -5.457 0.358 -12.107 1.00 1.00 N ATOM 120 CA LEU A 9 -5.845 -0.627 -13.175 1.00 1.00 C ATOM 121 C LEU A 9 -7.335 -0.971 -13.081 1.00 1.00 C ATOM 122 O LEU A 9 -7.892 -1.574 -13.977 1.00 1.00 O ATOM 123 CB LEU A 9 -5.049 -1.952 -13.028 1.00 1.00 C ATOM 124 CG LEU A 9 -3.564 -1.705 -12.688 1.00 1.00 C ATOM 125 CD1 LEU A 9 -2.895 -3.036 -12.295 1.00 1.00 C ATOM 126 CD2 LEU A 9 -2.834 -1.119 -13.914 1.00 1.00 C ATOM 0 H LEU A 9 -4.779 -0.004 -11.437 1.00 1.00 H new ATOM 0 HA LEU A 9 -5.622 -0.159 -14.134 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -5.502 -2.562 -12.246 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -5.118 -2.520 -13.956 1.00 1.00 H new ATOM 0 HG LEU A 9 -3.504 -1.001 -11.858 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -1.846 -2.859 -12.055 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -3.401 -3.454 -11.425 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -2.964 -3.737 -13.127 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -1.787 -0.947 -13.666 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -2.900 -1.820 -14.746 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -3.299 -0.175 -14.197 1.00 1.00 H new ATOM 138 N THR A 10 -7.943 -0.579 -11.994 1.00 1.00 N ATOM 139 CA THR A 10 -9.397 -0.862 -11.812 1.00 1.00 C ATOM 140 C THR A 10 -10.146 0.459 -12.056 1.00 1.00 C ATOM 141 O THR A 10 -11.317 0.579 -11.758 1.00 1.00 O ATOM 142 CB THR A 10 -9.686 -1.384 -10.364 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.461 -1.451 -9.636 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.110 -2.862 -10.394 1.00 1.00 C ATOM 0 H THR A 10 -7.498 -0.077 -11.226 1.00 1.00 H new ATOM 0 HA THR A 10 -9.724 -1.635 -12.508 1.00 1.00 H new ATOM 0 HB THR A 10 -10.440 -0.722 -9.938 1.00 1.00 H new ATOM 0 HG1 THR A 10 -8.567 -2.055 -8.871 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.306 -3.205 -9.378 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.014 -2.969 -10.994 1.00 1.00 H new ATOM 0 HG23 THR A 10 -9.311 -3.461 -10.831 1.00 1.00 H new ATOM 152 N THR A 11 -9.430 1.419 -12.592 1.00 1.00 N ATOM 153 CA THR A 11 -10.025 2.756 -12.901 1.00 1.00 C ATOM 154 C THR A 11 -9.780 2.912 -14.412 1.00 1.00 C ATOM 155 O THR A 11 -10.702 3.000 -15.200 1.00 1.00 O ATOM 156 CB THR A 11 -9.310 3.921 -12.135 1.00 1.00 C ATOM 157 OG1 THR A 11 -8.630 3.368 -11.018 1.00 1.00 O ATOM 158 CG2 THR A 11 -10.339 4.835 -11.453 1.00 1.00 C ATOM 0 H THR A 11 -8.443 1.330 -12.832 1.00 1.00 H new ATOM 0 HA THR A 11 -11.073 2.807 -12.605 1.00 1.00 H new ATOM 0 HB THR A 11 -8.681 4.444 -12.856 1.00 1.00 H new ATOM 0 HG1 THR A 11 -8.174 4.082 -10.526 1.00 1.00 H new ATOM 0 HG21 THR A 11 -9.821 5.637 -10.927 1.00 1.00 H new ATOM 0 HG22 THR A 11 -11.001 5.263 -12.206 1.00 1.00 H new ATOM 0 HG23 THR A 11 -10.926 4.254 -10.742 1.00 1.00 H new ATOM 166 N GLY A 12 -8.526 2.951 -14.793 1.00 1.00 N ATOM 167 CA GLY A 12 -8.168 3.087 -16.219 1.00 1.00 C ATOM 168 C GLY A 12 -6.840 2.356 -16.369 1.00 1.00 C ATOM 169 O GLY A 12 -6.649 1.249 -15.913 1.00 1.00 O ATOM 0 H GLY A 12 -7.730 2.893 -14.157 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -8.933 2.649 -16.860 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -8.075 4.135 -16.503 1.00 1.00 H new ATOM 173 N LEU A 13 -5.970 3.066 -17.019 1.00 1.00 N ATOM 174 CA LEU A 13 -4.573 2.622 -17.328 1.00 1.00 C ATOM 175 C LEU A 13 -3.716 3.903 -17.613 1.00 1.00 C ATOM 176 O LEU A 13 -3.104 4.051 -18.660 1.00 1.00 O ATOM 177 CB LEU A 13 -4.622 1.695 -18.565 1.00 1.00 C ATOM 178 CG LEU A 13 -4.628 0.208 -18.154 1.00 1.00 C ATOM 179 CD1 LEU A 13 -5.271 -0.610 -19.301 1.00 1.00 C ATOM 180 CD2 LEU A 13 -3.178 -0.276 -17.909 1.00 1.00 C ATOM 0 H LEU A 13 -6.180 3.999 -17.374 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.127 2.072 -16.499 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.514 1.915 -19.152 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -3.762 1.894 -19.205 1.00 1.00 H new ATOM 0 HG LEU A 13 -5.197 0.075 -17.234 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -5.285 -1.666 -19.031 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -6.291 -0.264 -19.467 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.690 -0.477 -20.213 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.189 -1.327 -17.619 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.596 -0.158 -18.823 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.727 0.315 -17.112 1.00 1.00 H new ATOM 192 N PRO A 14 -3.710 4.807 -16.660 1.00 1.00 N ATOM 193 CA PRO A 14 -2.939 6.085 -16.674 1.00 1.00 C ATOM 194 C PRO A 14 -3.174 6.910 -17.942 1.00 1.00 C ATOM 195 O PRO A 14 -4.018 7.784 -17.972 1.00 1.00 O ATOM 196 CB PRO A 14 -3.357 6.875 -15.424 1.00 1.00 C ATOM 197 CG PRO A 14 -3.779 5.766 -14.474 1.00 1.00 C ATOM 198 CD PRO A 14 -4.466 4.744 -15.381 1.00 1.00 C ATOM 0 HA PRO A 14 -1.872 5.862 -16.668 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -2.534 7.466 -15.021 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -4.174 7.566 -15.633 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -2.921 5.332 -13.961 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -4.456 6.136 -13.704 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.431 3.744 -14.949 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.517 4.990 -15.530 1.00 1.00 H new ATOM 206 N ALA A 15 -2.421 6.619 -18.964 1.00 1.00 N ATOM 207 CA ALA A 15 -2.581 7.377 -20.241 1.00 1.00 C ATOM 208 C ALA A 15 -3.378 6.632 -21.313 1.00 1.00 C ATOM 209 O ALA A 15 -3.807 7.252 -22.268 1.00 1.00 O ATOM 210 CB ALA A 15 -1.198 7.707 -20.797 1.00 1.00 C ATOM 0 H ALA A 15 -1.704 5.893 -18.974 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.149 8.275 -19.999 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.304 8.261 -21.730 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.651 8.313 -20.075 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.651 6.783 -20.984 1.00 1.00 H new ATOM 216 N LEU A 16 -3.573 5.347 -21.154 1.00 1.00 N ATOM 217 CA LEU A 16 -4.345 4.581 -22.195 1.00 1.00 C ATOM 218 C LEU A 16 -5.649 5.268 -22.607 1.00 1.00 C ATOM 219 O LEU A 16 -5.970 5.407 -23.777 1.00 1.00 O ATOM 220 CB LEU A 16 -4.633 3.187 -21.634 1.00 1.00 C ATOM 221 CG LEU A 16 -3.487 2.192 -21.995 1.00 1.00 C ATOM 222 CD1 LEU A 16 -3.688 1.676 -23.440 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.070 2.809 -21.843 1.00 1.00 C ATOM 0 H LEU A 16 -3.239 4.797 -20.363 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.740 4.528 -23.100 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.744 3.243 -20.551 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.578 2.819 -22.033 1.00 1.00 H new ATOM 0 HG LEU A 16 -3.543 1.367 -21.285 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -2.887 0.981 -23.693 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -4.648 1.166 -23.514 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -3.670 2.517 -24.133 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.319 2.065 -22.109 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -1.976 3.672 -22.503 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -1.919 3.124 -20.810 1.00 1.00 H new ATOM 235 N ILE A 17 -6.364 5.676 -21.594 1.00 1.00 N ATOM 236 CA ILE A 17 -7.655 6.363 -21.796 1.00 1.00 C ATOM 237 C ILE A 17 -7.439 7.587 -22.689 1.00 1.00 C ATOM 238 O ILE A 17 -8.312 7.981 -23.435 1.00 1.00 O ATOM 239 CB ILE A 17 -8.220 6.763 -20.393 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.149 7.054 -19.298 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.093 5.620 -19.868 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.278 8.238 -19.699 1.00 1.00 C ATOM 0 H ILE A 17 -6.095 5.556 -20.617 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.376 5.713 -22.292 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.764 7.692 -20.562 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -7.640 7.263 -18.348 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -6.526 6.172 -19.148 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.493 5.887 -18.890 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -9.916 5.443 -20.560 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -8.493 4.715 -19.779 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.537 8.425 -18.921 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.771 8.015 -20.638 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -6.902 9.123 -19.825 1.00 1.00 H new ATOM 254 N SER A 18 -6.271 8.164 -22.603 1.00 1.00 N ATOM 255 CA SER A 18 -5.979 9.359 -23.436 1.00 1.00 C ATOM 256 C SER A 18 -5.135 8.981 -24.657 1.00 1.00 C ATOM 257 O SER A 18 -4.661 9.838 -25.377 1.00 1.00 O ATOM 258 CB SER A 18 -5.251 10.402 -22.568 1.00 1.00 C ATOM 259 OG SER A 18 -6.332 11.166 -22.034 1.00 1.00 O ATOM 0 H SER A 18 -5.511 7.859 -21.994 1.00 1.00 H new ATOM 0 HA SER A 18 -6.913 9.781 -23.806 1.00 1.00 H new ATOM 0 HB2 SER A 18 -4.658 9.934 -21.783 1.00 1.00 H new ATOM 0 HB3 SER A 18 -4.571 11.017 -23.157 1.00 1.00 H new ATOM 0 HG SER A 18 -5.978 11.872 -21.453 1.00 1.00 H new ATOM 265 N TRP A 19 -4.970 7.704 -24.863 1.00 1.00 N ATOM 266 CA TRP A 19 -4.179 7.192 -26.020 1.00 1.00 C ATOM 267 C TRP A 19 -5.210 6.762 -27.058 1.00 1.00 C ATOM 268 O TRP A 19 -5.359 7.425 -28.067 1.00 1.00 O ATOM 269 CB TRP A 19 -3.283 5.984 -25.564 1.00 1.00 C ATOM 270 CG TRP A 19 -1.881 5.966 -26.233 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.670 5.837 -25.582 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.551 6.045 -27.570 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.354 5.829 -26.406 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.152 5.952 -27.608 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.261 6.185 -28.765 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.519 6.001 -28.828 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.587 6.232 -29.983 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.201 6.139 -30.013 1.00 1.00 C ATOM 0 H TRP A 19 -5.359 6.976 -24.264 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.503 7.943 -26.429 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.160 6.021 -24.482 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -3.799 5.052 -25.794 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.574 5.752 -24.510 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.340 5.744 -26.160 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.338 6.257 -28.744 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.596 5.932 -28.855 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.141 6.341 -30.903 1.00 1.00 H new ATOM 0 HH2 TRP A 19 0.320 6.174 -30.958 1.00 1.00 H new ATOM 289 N ILE A 20 -5.928 5.692 -26.819 1.00 1.00 N ATOM 290 CA ILE A 20 -6.923 5.291 -27.849 1.00 1.00 C ATOM 291 C ILE A 20 -8.273 5.947 -27.566 1.00 1.00 C ATOM 292 O ILE A 20 -8.925 6.401 -28.488 1.00 1.00 O ATOM 293 CB ILE A 20 -6.998 3.730 -27.831 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.349 3.168 -29.123 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.449 3.252 -27.776 1.00 1.00 C ATOM 296 CD1 ILE A 20 -4.820 3.386 -29.076 1.00 1.00 C ATOM 0 H ILE A 20 -5.871 5.102 -25.989 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.629 5.626 -28.844 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.469 3.376 -26.946 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -6.572 2.105 -29.221 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -6.770 3.663 -29.998 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -8.473 2.162 -27.764 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -8.924 3.635 -26.873 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -8.986 3.617 -28.651 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -4.368 2.990 -29.985 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -4.607 4.452 -28.999 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -4.405 2.870 -28.210 1.00 1.00 H new ATOM 308 N LYS A 21 -8.666 6.005 -26.317 1.00 1.00 N ATOM 309 CA LYS A 21 -9.988 6.641 -26.052 1.00 1.00 C ATOM 310 C LYS A 21 -9.910 8.130 -26.370 1.00 1.00 C ATOM 311 O LYS A 21 -10.938 8.775 -26.433 1.00 1.00 O ATOM 312 CB LYS A 21 -10.409 6.423 -24.570 1.00 1.00 C ATOM 313 CG LYS A 21 -11.885 5.932 -24.545 1.00 1.00 C ATOM 314 CD LYS A 21 -12.567 6.394 -23.225 1.00 1.00 C ATOM 315 CE LYS A 21 -12.950 7.900 -23.311 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.427 8.068 -23.499 1.00 1.00 N ATOM 0 H LYS A 21 -8.155 5.657 -25.506 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.741 6.179 -26.691 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.757 5.690 -24.095 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.309 7.351 -24.007 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.426 6.330 -25.404 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -11.919 4.845 -24.622 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -13.459 5.795 -23.040 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -11.893 6.231 -22.384 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -12.635 8.412 -22.402 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -12.419 8.367 -24.140 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -14.604 8.766 -24.250 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -14.849 7.156 -23.767 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -14.855 8.399 -22.611 1.00 1.00 H new ATOM 330 N ARG A 22 -8.723 8.651 -26.562 1.00 1.00 N ATOM 331 CA ARG A 22 -8.624 10.103 -26.893 1.00 1.00 C ATOM 332 C ARG A 22 -8.790 10.090 -28.415 1.00 1.00 C ATOM 333 O ARG A 22 -9.659 10.737 -28.966 1.00 1.00 O ATOM 334 CB ARG A 22 -7.237 10.636 -26.490 1.00 1.00 C ATOM 335 CG ARG A 22 -6.985 12.068 -27.033 1.00 1.00 C ATOM 336 CD ARG A 22 -5.506 12.429 -26.755 1.00 1.00 C ATOM 337 NE ARG A 22 -5.297 13.882 -27.066 1.00 1.00 N ATOM 338 CZ ARG A 22 -4.793 14.678 -26.172 1.00 1.00 C ATOM 339 NH1 ARG A 22 -5.573 15.110 -25.225 1.00 1.00 N ATOM 340 NH2 ARG A 22 -3.537 14.995 -26.280 1.00 1.00 N ATOM 0 H ARG A 22 -7.838 8.146 -26.505 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.349 10.737 -26.383 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -7.152 10.640 -25.403 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.466 9.964 -26.868 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -7.194 12.113 -28.102 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -7.650 12.783 -26.548 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -5.257 12.226 -25.713 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -4.846 11.813 -27.366 1.00 1.00 H new ATOM 0 HE ARG A 22 -5.552 14.246 -27.984 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -6.551 14.822 -25.199 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -5.206 15.736 -24.508 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -2.981 14.621 -27.049 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -3.108 15.618 -25.596 1.00 1.00 H new ATOM 354 N LYS A 23 -7.933 9.328 -29.043 1.00 1.00 N ATOM 355 CA LYS A 23 -7.961 9.198 -30.532 1.00 1.00 C ATOM 356 C LYS A 23 -9.390 8.972 -31.044 1.00 1.00 C ATOM 357 O LYS A 23 -9.883 9.703 -31.887 1.00 1.00 O ATOM 358 CB LYS A 23 -7.058 8.007 -30.957 1.00 1.00 C ATOM 359 CG LYS A 23 -6.734 8.101 -32.479 1.00 1.00 C ATOM 360 CD LYS A 23 -6.435 6.680 -33.034 1.00 1.00 C ATOM 361 CE LYS A 23 -7.743 5.986 -33.485 1.00 1.00 C ATOM 362 NZ LYS A 23 -7.960 6.218 -34.954 1.00 1.00 N ATOM 0 H LYS A 23 -7.205 8.783 -28.582 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.589 10.125 -30.968 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.134 8.016 -30.379 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -7.560 7.064 -30.741 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -7.575 8.543 -33.014 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.876 8.754 -32.639 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.745 6.750 -33.875 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.944 6.080 -32.268 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -7.688 4.917 -33.280 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.587 6.376 -32.917 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -8.839 5.750 -35.253 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -8.031 7.239 -35.137 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -7.160 5.825 -35.489 1.00 1.00 H new ATOM 376 N ARG A 24 -10.030 7.952 -30.518 1.00 1.00 N ATOM 377 CA ARG A 24 -11.434 7.649 -30.962 1.00 1.00 C ATOM 378 C ARG A 24 -12.440 8.789 -30.740 1.00 1.00 C ATOM 379 O ARG A 24 -13.538 8.734 -31.258 1.00 1.00 O ATOM 380 CB ARG A 24 -11.947 6.373 -30.220 1.00 1.00 C ATOM 381 CG ARG A 24 -12.629 5.440 -31.259 1.00 1.00 C ATOM 382 CD ARG A 24 -13.631 4.458 -30.599 1.00 1.00 C ATOM 383 NE ARG A 24 -15.007 4.824 -31.068 1.00 1.00 N ATOM 384 CZ ARG A 24 -15.989 4.964 -30.229 1.00 1.00 C ATOM 385 NH1 ARG A 24 -16.042 6.077 -29.559 1.00 1.00 N ATOM 386 NH2 ARG A 24 -16.843 3.987 -30.121 1.00 1.00 N ATOM 0 H ARG A 24 -9.649 7.323 -29.811 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.376 7.499 -32.040 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.118 5.858 -29.735 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.653 6.648 -29.437 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -13.151 6.045 -32.000 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.865 4.873 -31.792 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -13.395 3.430 -30.873 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -13.568 4.521 -29.513 1.00 1.00 H new ATOM 0 HE ARG A 24 -15.175 4.966 -32.064 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -15.331 6.794 -29.704 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -16.795 6.233 -28.888 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -16.729 3.145 -30.686 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -17.626 4.064 -29.472 1.00 1.00 H new ATOM 400 N GLN A 25 -12.054 9.772 -29.975 1.00 1.00 N ATOM 401 CA GLN A 25 -12.956 10.933 -29.698 1.00 1.00 C ATOM 402 C GLN A 25 -12.569 12.151 -30.553 1.00 1.00 C ATOM 403 O GLN A 25 -13.113 13.222 -30.379 1.00 1.00 O ATOM 404 CB GLN A 25 -12.858 11.242 -28.195 1.00 1.00 C ATOM 405 CG GLN A 25 -13.490 10.050 -27.423 1.00 1.00 C ATOM 406 CD GLN A 25 -13.403 10.296 -25.917 1.00 1.00 C ATOM 407 OE1 GLN A 25 -14.354 10.105 -25.183 1.00 1.00 O ATOM 408 NE2 GLN A 25 -12.290 10.712 -25.398 1.00 1.00 N ATOM 0 H GLN A 25 -11.141 9.824 -29.523 1.00 1.00 H new ATOM 0 HA GLN A 25 -13.985 10.690 -29.963 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -11.818 11.379 -27.900 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -13.381 12.169 -27.961 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -14.531 9.925 -27.720 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -12.973 9.125 -27.679 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -11.480 10.879 -25.995 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -12.225 10.873 -24.393 1.00 1.00 H new ATOM 417 N GLN A 26 -11.636 11.944 -31.448 1.00 1.00 N ATOM 418 CA GLN A 26 -11.164 13.043 -32.348 1.00 1.00 C ATOM 419 C GLN A 26 -11.435 12.684 -33.818 1.00 1.00 C ATOM 420 O GLN A 26 -11.786 13.508 -34.632 1.00 1.00 O ATOM 421 CB GLN A 26 -9.655 13.240 -32.101 1.00 1.00 C ATOM 422 CG GLN A 26 -9.285 14.735 -32.274 1.00 1.00 C ATOM 423 CD GLN A 26 -7.767 14.882 -32.214 1.00 1.00 C ATOM 424 OE1 GLN A 26 -7.149 15.556 -33.009 1.00 1.00 O ATOM 425 NE2 GLN A 26 -7.118 14.259 -31.277 1.00 1.00 N ATOM 0 H GLN A 26 -11.174 11.047 -31.596 1.00 1.00 H new ATOM 0 HA GLN A 26 -11.700 13.967 -32.134 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -9.395 12.906 -31.097 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -9.080 12.631 -32.799 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -9.662 15.108 -33.226 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -9.752 15.331 -31.490 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -7.623 13.688 -30.600 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -6.103 14.341 -31.218 1.00 1.00 H new