USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 MET CE :methyl 159:sc= -0.0832 (180deg=-0.605) USER MOD Single : A 1 MET N :NH3+ -127:sc= 0.0877 (180deg=-0.544) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0939 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 152:sc= -0.189 (180deg=-0.989) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 75:sc= 1.1 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.519 2.395 -1.849 1.00 1.00 N ATOM 2 CA MET A 1 12.679 3.868 -1.682 1.00 1.00 C ATOM 3 C MET A 1 11.618 4.381 -0.710 1.00 1.00 C ATOM 4 O MET A 1 10.887 3.597 -0.103 1.00 1.00 O ATOM 5 CB MET A 1 12.527 4.548 -3.056 1.00 1.00 C ATOM 6 CG MET A 1 13.687 4.136 -3.978 1.00 1.00 C ATOM 7 SD MET A 1 13.434 4.827 -5.639 1.00 1.00 S ATOM 8 CE MET A 1 13.609 6.595 -5.257 1.00 1.00 C ATOM 0 H1 MET A 1 13.427 1.924 -1.664 1.00 1.00 H new ATOM 0 H2 MET A 1 11.805 2.045 -1.179 1.00 1.00 H new ATOM 0 H3 MET A 1 12.213 2.187 -2.821 1.00 1.00 H new ATOM 0 HA MET A 1 13.665 4.099 -1.279 1.00 1.00 H new ATOM 0 HB2 MET A 1 11.575 4.266 -3.507 1.00 1.00 H new ATOM 0 HB3 MET A 1 12.514 5.631 -2.935 1.00 1.00 H new ATOM 0 HG2 MET A 1 14.632 4.491 -3.568 1.00 1.00 H new ATOM 0 HG3 MET A 1 13.751 3.049 -4.033 1.00 1.00 H new ATOM 0 HE1 MET A 1 13.855 7.141 -6.168 1.00 1.00 H new ATOM 0 HE2 MET A 1 12.672 6.974 -4.849 1.00 1.00 H new ATOM 0 HE3 MET A 1 14.405 6.732 -4.525 1.00 1.00 H new ATOM 20 N LYS A 2 11.546 5.703 -0.564 1.00 1.00 N ATOM 21 CA LYS A 2 10.577 6.326 0.342 1.00 1.00 C ATOM 22 C LYS A 2 9.157 6.172 -0.210 1.00 1.00 C ATOM 23 O LYS A 2 8.937 6.271 -1.415 1.00 1.00 O ATOM 24 CB LYS A 2 10.918 7.822 0.510 1.00 1.00 C ATOM 25 CG LYS A 2 12.273 7.972 1.218 1.00 1.00 C ATOM 26 CD LYS A 2 12.613 9.463 1.385 1.00 1.00 C ATOM 27 CE LYS A 2 13.946 9.614 2.129 1.00 1.00 C ATOM 28 NZ LYS A 2 14.289 11.060 2.233 1.00 1.00 N ATOM 0 H LYS A 2 12.145 6.364 -1.059 1.00 1.00 H new ATOM 0 HA LYS A 2 10.627 5.831 1.312 1.00 1.00 H new ATOM 0 HB2 LYS A 2 10.951 8.308 -0.465 1.00 1.00 H new ATOM 0 HB3 LYS A 2 10.139 8.319 1.088 1.00 1.00 H new ATOM 0 HG2 LYS A 2 12.240 7.486 2.193 1.00 1.00 H new ATOM 0 HG3 LYS A 2 13.052 7.475 0.640 1.00 1.00 H new ATOM 0 HD2 LYS A 2 12.675 9.942 0.408 1.00 1.00 H new ATOM 0 HD3 LYS A 2 11.819 9.966 1.937 1.00 1.00 H new ATOM 0 HE2 LYS A 2 13.873 9.173 3.123 1.00 1.00 H new ATOM 0 HE3 LYS A 2 14.734 9.078 1.600 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 15.192 11.167 2.737 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 14.374 11.466 1.279 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 13.540 11.558 2.755 1.00 1.00 H new ATOM 42 N PHE A 3 8.203 5.938 0.691 1.00 1.00 N ATOM 43 CA PHE A 3 6.800 5.775 0.309 1.00 1.00 C ATOM 44 C PHE A 3 6.259 7.078 -0.271 1.00 1.00 C ATOM 45 O PHE A 3 5.267 7.086 -1.003 1.00 1.00 O ATOM 46 CB PHE A 3 5.973 5.374 1.540 1.00 1.00 C ATOM 47 CG PHE A 3 6.517 4.067 2.113 1.00 1.00 C ATOM 48 CD1 PHE A 3 6.109 2.836 1.571 1.00 1.00 C ATOM 49 CD2 PHE A 3 7.432 4.083 3.183 1.00 1.00 C ATOM 50 CE1 PHE A 3 6.611 1.637 2.091 1.00 1.00 C ATOM 51 CE2 PHE A 3 7.931 2.880 3.699 1.00 1.00 C ATOM 52 CZ PHE A 3 7.520 1.658 3.155 1.00 1.00 C ATOM 0 H PHE A 3 8.377 5.857 1.693 1.00 1.00 H new ATOM 0 HA PHE A 3 6.727 4.994 -0.447 1.00 1.00 H new ATOM 0 HB2 PHE A 3 6.017 6.160 2.293 1.00 1.00 H new ATOM 0 HB3 PHE A 3 4.925 5.255 1.265 1.00 1.00 H new ATOM 0 HD1 PHE A 3 5.406 2.815 0.751 1.00 1.00 H new ATOM 0 HD2 PHE A 3 7.750 5.024 3.607 1.00 1.00 H new ATOM 0 HE1 PHE A 3 6.296 0.694 1.670 1.00 1.00 H new ATOM 0 HE2 PHE A 3 8.634 2.896 4.518 1.00 1.00 H new ATOM 0 HZ PHE A 3 7.904 0.732 3.556 1.00 1.00 H new ATOM 62 N TYR A 4 6.918 8.175 0.075 1.00 1.00 N ATOM 63 CA TYR A 4 6.531 9.498 -0.383 1.00 1.00 C ATOM 64 C TYR A 4 6.640 9.592 -1.912 1.00 1.00 C ATOM 65 O TYR A 4 5.801 10.220 -2.561 1.00 1.00 O ATOM 66 CB TYR A 4 7.424 10.537 0.369 1.00 1.00 C ATOM 67 CG TYR A 4 7.611 11.826 -0.432 1.00 1.00 C ATOM 68 CD1 TYR A 4 8.671 11.917 -1.347 1.00 1.00 C ATOM 69 CD2 TYR A 4 6.744 12.912 -0.258 1.00 1.00 C ATOM 70 CE1 TYR A 4 8.867 13.089 -2.080 1.00 1.00 C ATOM 71 CE2 TYR A 4 6.939 14.087 -0.997 1.00 1.00 C ATOM 72 CZ TYR A 4 8.001 14.177 -1.905 1.00 1.00 C ATOM 73 OH TYR A 4 8.197 15.339 -2.624 1.00 1.00 O ATOM 0 H TYR A 4 7.737 8.170 0.682 1.00 1.00 H new ATOM 0 HA TYR A 4 5.487 9.710 -0.154 1.00 1.00 H new ATOM 0 HB2 TYR A 4 6.971 10.772 1.332 1.00 1.00 H new ATOM 0 HB3 TYR A 4 8.399 10.094 0.574 1.00 1.00 H new ATOM 0 HD1 TYR A 4 9.337 11.078 -1.485 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.926 12.844 0.444 1.00 1.00 H new ATOM 0 HE1 TYR A 4 9.685 13.157 -2.781 1.00 1.00 H new ATOM 0 HE2 TYR A 4 6.269 14.924 -0.866 1.00 1.00 H new ATOM 0 HH TYR A 4 7.508 15.993 -2.384 1.00 1.00 H new ATOM 83 N THR A 5 7.674 8.979 -2.477 1.00 1.00 N ATOM 84 CA THR A 5 7.885 9.014 -3.923 1.00 1.00 C ATOM 85 C THR A 5 6.706 8.386 -4.675 1.00 1.00 C ATOM 86 O THR A 5 6.201 8.967 -5.634 1.00 1.00 O ATOM 87 CB THR A 5 9.189 8.272 -4.264 1.00 1.00 C ATOM 88 OG1 THR A 5 10.243 8.816 -3.483 1.00 1.00 O ATOM 89 CG2 THR A 5 9.531 8.423 -5.755 1.00 1.00 C ATOM 0 H THR A 5 8.378 8.453 -1.960 1.00 1.00 H new ATOM 0 HA THR A 5 7.960 10.055 -4.238 1.00 1.00 H new ATOM 0 HB THR A 5 9.060 7.212 -4.046 1.00 1.00 H new ATOM 0 HG1 THR A 5 11.079 8.349 -3.691 1.00 1.00 H new ATOM 0 HG21 THR A 5 10.457 7.890 -5.972 1.00 1.00 H new ATOM 0 HG22 THR A 5 8.723 8.007 -6.357 1.00 1.00 H new ATOM 0 HG23 THR A 5 9.656 9.479 -5.995 1.00 1.00 H new ATOM 97 N ILE A 6 6.266 7.204 -4.238 1.00 1.00 N ATOM 98 CA ILE A 6 5.137 6.529 -4.886 1.00 1.00 C ATOM 99 C ILE A 6 3.862 7.340 -4.666 1.00 1.00 C ATOM 100 O ILE A 6 3.051 7.503 -5.575 1.00 1.00 O ATOM 101 CB ILE A 6 4.961 5.079 -4.345 1.00 1.00 C ATOM 102 CG1 ILE A 6 6.305 4.251 -4.510 1.00 1.00 C ATOM 103 CG2 ILE A 6 3.807 4.377 -5.109 1.00 1.00 C ATOM 104 CD1 ILE A 6 7.063 4.167 -3.178 1.00 1.00 C ATOM 0 H ILE A 6 6.668 6.699 -3.448 1.00 1.00 H new ATOM 0 HA ILE A 6 5.341 6.460 -5.955 1.00 1.00 H new ATOM 0 HB ILE A 6 4.718 5.128 -3.284 1.00 1.00 H new ATOM 0 HG12 ILE A 6 6.077 3.247 -4.867 1.00 1.00 H new ATOM 0 HG13 ILE A 6 6.937 4.721 -5.264 1.00 1.00 H new ATOM 0 HG21 ILE A 6 3.684 3.362 -4.730 1.00 1.00 H new ATOM 0 HG22 ILE A 6 2.882 4.934 -4.962 1.00 1.00 H new ATOM 0 HG23 ILE A 6 4.044 4.341 -6.172 1.00 1.00 H new ATOM 0 HD11 ILE A 6 7.980 3.595 -3.317 1.00 1.00 H new ATOM 0 HD12 ILE A 6 7.310 5.172 -2.836 1.00 1.00 H new ATOM 0 HD13 ILE A 6 6.437 3.674 -2.434 1.00 1.00 H new ATOM 116 N LYS A 7 3.687 7.829 -3.441 1.00 1.00 N ATOM 117 CA LYS A 7 2.503 8.609 -3.092 1.00 1.00 C ATOM 118 C LYS A 7 2.387 9.855 -3.965 1.00 1.00 C ATOM 119 O LYS A 7 1.327 10.136 -4.523 1.00 1.00 O ATOM 120 CB LYS A 7 2.589 9.015 -1.607 1.00 1.00 C ATOM 121 CG LYS A 7 1.319 9.789 -1.175 1.00 1.00 C ATOM 122 CD LYS A 7 1.267 9.971 0.366 1.00 1.00 C ATOM 123 CE LYS A 7 2.387 10.908 0.861 1.00 1.00 C ATOM 124 NZ LYS A 7 2.133 11.267 2.285 1.00 1.00 N ATOM 0 H LYS A 7 4.348 7.699 -2.675 1.00 1.00 H new ATOM 0 HA LYS A 7 1.617 7.997 -3.262 1.00 1.00 H new ATOM 0 HB2 LYS A 7 2.706 8.125 -0.988 1.00 1.00 H new ATOM 0 HB3 LYS A 7 3.471 9.635 -1.445 1.00 1.00 H new ATOM 0 HG2 LYS A 7 1.303 10.765 -1.659 1.00 1.00 H new ATOM 0 HG3 LYS A 7 0.432 9.252 -1.510 1.00 1.00 H new ATOM 0 HD2 LYS A 7 0.297 10.378 0.653 1.00 1.00 H new ATOM 0 HD3 LYS A 7 1.362 9.000 0.852 1.00 1.00 H new ATOM 0 HE2 LYS A 7 3.356 10.418 0.764 1.00 1.00 H new ATOM 0 HE3 LYS A 7 2.422 11.808 0.247 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 2.886 11.899 2.623 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 1.215 11.750 2.363 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 2.120 10.403 2.864 1.00 1.00 H new ATOM 138 N LEU A 8 3.480 10.605 -4.076 1.00 1.00 N ATOM 139 CA LEU A 8 3.484 11.824 -4.884 1.00 1.00 C ATOM 140 C LEU A 8 3.282 11.447 -6.340 1.00 1.00 C ATOM 141 O LEU A 8 2.535 12.083 -7.071 1.00 1.00 O ATOM 142 CB LEU A 8 4.819 12.580 -4.706 1.00 1.00 C ATOM 143 CG LEU A 8 4.770 13.980 -5.394 1.00 1.00 C ATOM 144 CD1 LEU A 8 3.702 14.916 -4.738 1.00 1.00 C ATOM 145 CD2 LEU A 8 6.159 14.638 -5.302 1.00 1.00 C ATOM 0 H LEU A 8 4.368 10.394 -3.621 1.00 1.00 H new ATOM 0 HA LEU A 8 2.676 12.481 -4.561 1.00 1.00 H new ATOM 0 HB2 LEU A 8 5.033 12.701 -3.644 1.00 1.00 H new ATOM 0 HB3 LEU A 8 5.633 11.992 -5.130 1.00 1.00 H new ATOM 0 HG LEU A 8 4.486 13.834 -6.436 1.00 1.00 H new ATOM 0 HD11 LEU A 8 3.701 15.880 -5.247 1.00 1.00 H new ATOM 0 HD12 LEU A 8 2.716 14.459 -4.824 1.00 1.00 H new ATOM 0 HD13 LEU A 8 3.944 15.062 -3.685 1.00 1.00 H new ATOM 0 HD21 LEU A 8 6.130 15.617 -5.781 1.00 1.00 H new ATOM 0 HD22 LEU A 8 6.438 14.755 -4.255 1.00 1.00 H new ATOM 0 HD23 LEU A 8 6.894 14.009 -5.805 1.00 1.00 H new ATOM 157 N ALA A 9 3.960 10.388 -6.753 1.00 1.00 N ATOM 158 CA ALA A 9 3.849 9.917 -8.130 1.00 1.00 C ATOM 159 C ALA A 9 2.380 9.658 -8.476 1.00 1.00 C ATOM 160 O ALA A 9 1.930 9.931 -9.587 1.00 1.00 O ATOM 161 CB ALA A 9 4.664 8.634 -8.327 1.00 1.00 C ATOM 0 H ALA A 9 4.588 9.841 -6.164 1.00 1.00 H new ATOM 0 HA ALA A 9 4.245 10.686 -8.793 1.00 1.00 H new ATOM 0 HB1 ALA A 9 4.569 8.298 -9.359 1.00 1.00 H new ATOM 0 HB2 ALA A 9 5.713 8.831 -8.104 1.00 1.00 H new ATOM 0 HB3 ALA A 9 4.291 7.859 -7.657 1.00 1.00 H new ATOM 167 N LYS A 10 1.648 9.147 -7.488 1.00 1.00 N ATOM 168 CA LYS A 10 0.221 8.865 -7.636 1.00 1.00 C ATOM 169 C LYS A 10 -0.549 10.182 -7.792 1.00 1.00 C ATOM 170 O LYS A 10 -1.429 10.302 -8.643 1.00 1.00 O ATOM 171 CB LYS A 10 -0.261 8.064 -6.391 1.00 1.00 C ATOM 172 CG LYS A 10 -1.588 7.274 -6.666 1.00 1.00 C ATOM 173 CD LYS A 10 -1.315 5.890 -7.361 1.00 1.00 C ATOM 174 CE LYS A 10 -0.913 4.805 -6.334 1.00 1.00 C ATOM 175 NZ LYS A 10 -1.994 4.651 -5.318 1.00 1.00 N ATOM 0 H LYS A 10 2.024 8.918 -6.568 1.00 1.00 H new ATOM 0 HA LYS A 10 0.038 8.266 -8.528 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.519 7.365 -6.088 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -0.416 8.750 -5.558 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -2.114 7.110 -5.726 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -2.243 7.874 -7.297 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -2.208 5.570 -7.898 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.522 6.004 -8.100 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -0.740 3.856 -6.842 1.00 1.00 H new ATOM 0 HE3 LYS A 10 0.022 5.081 -5.846 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -1.983 3.681 -4.943 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -1.838 5.324 -4.541 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -2.916 4.841 -5.761 1.00 1.00 H new ATOM 189 N PHE A 11 -0.179 11.176 -6.974 1.00 1.00 N ATOM 190 CA PHE A 11 -0.807 12.497 -7.037 1.00 1.00 C ATOM 191 C PHE A 11 -0.575 13.092 -8.419 1.00 1.00 C ATOM 192 O PHE A 11 -1.503 13.555 -9.076 1.00 1.00 O ATOM 193 CB PHE A 11 -0.182 13.399 -5.955 1.00 1.00 C ATOM 194 CG PHE A 11 -0.774 14.807 -5.989 1.00 1.00 C ATOM 195 CD1 PHE A 11 -2.116 15.002 -5.633 1.00 1.00 C ATOM 196 CD2 PHE A 11 0.017 15.923 -6.359 1.00 1.00 C ATOM 197 CE1 PHE A 11 -2.669 16.288 -5.643 1.00 1.00 C ATOM 198 CE2 PHE A 11 -0.543 17.206 -6.362 1.00 1.00 C ATOM 199 CZ PHE A 11 -1.884 17.387 -6.005 1.00 1.00 C ATOM 0 H PHE A 11 0.549 11.089 -6.265 1.00 1.00 H new ATOM 0 HA PHE A 11 -1.880 12.417 -6.860 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -0.347 12.958 -4.972 1.00 1.00 H new ATOM 0 HB3 PHE A 11 0.897 13.453 -6.103 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -2.726 14.157 -5.350 1.00 1.00 H new ATOM 0 HD2 PHE A 11 1.051 15.784 -6.638 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -3.704 16.432 -5.371 1.00 1.00 H new ATOM 0 HE2 PHE A 11 0.061 18.057 -6.640 1.00 1.00 H new ATOM 0 HZ PHE A 11 -2.314 18.378 -6.009 1.00 1.00 H new ATOM 209 N LEU A 12 0.677 13.036 -8.850 1.00 1.00 N ATOM 210 CA LEU A 12 1.062 13.532 -10.170 1.00 1.00 C ATOM 211 C LEU A 12 0.382 12.687 -11.245 1.00 1.00 C ATOM 212 O LEU A 12 -0.080 13.209 -12.252 1.00 1.00 O ATOM 213 CB LEU A 12 2.592 13.439 -10.340 1.00 1.00 C ATOM 214 CG LEU A 12 3.333 14.345 -9.318 1.00 1.00 C ATOM 215 CD1 LEU A 12 4.847 14.062 -9.398 1.00 1.00 C ATOM 216 CD2 LEU A 12 3.068 15.853 -9.590 1.00 1.00 C ATOM 0 H LEU A 12 1.448 12.651 -8.305 1.00 1.00 H new ATOM 0 HA LEU A 12 0.753 14.573 -10.267 1.00 1.00 H new ATOM 0 HB2 LEU A 12 2.912 12.405 -10.210 1.00 1.00 H new ATOM 0 HB3 LEU A 12 2.865 13.732 -11.354 1.00 1.00 H new ATOM 0 HG LEU A 12 2.956 14.116 -8.321 1.00 1.00 H new ATOM 0 HD11 LEU A 12 5.374 14.694 -8.683 1.00 1.00 H new ATOM 0 HD12 LEU A 12 5.034 13.014 -9.162 1.00 1.00 H new ATOM 0 HD13 LEU A 12 5.205 14.277 -10.405 1.00 1.00 H new ATOM 0 HD21 LEU A 12 3.603 16.455 -8.855 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.416 16.109 -10.591 1.00 1.00 H new ATOM 0 HD23 LEU A 12 1.999 16.054 -9.515 1.00 1.00 H new ATOM 228 N GLY A 13 0.340 11.377 -11.018 1.00 1.00 N ATOM 229 CA GLY A 13 -0.270 10.451 -11.969 1.00 1.00 C ATOM 230 C GLY A 13 -1.748 10.761 -12.177 1.00 1.00 C ATOM 231 O GLY A 13 -2.332 10.409 -13.198 1.00 1.00 O ATOM 0 H GLY A 13 0.721 10.932 -10.183 1.00 1.00 H new ATOM 0 HA2 GLY A 13 0.253 10.510 -12.923 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.158 9.429 -11.607 1.00 1.00 H new ATOM 235 N GLY A 14 -2.359 11.426 -11.205 1.00 1.00 N ATOM 236 CA GLY A 14 -3.771 11.800 -11.317 1.00 1.00 C ATOM 237 C GLY A 14 -3.889 13.011 -12.233 1.00 1.00 C ATOM 238 O GLY A 14 -4.755 13.082 -13.106 1.00 1.00 O ATOM 0 H GLY A 14 -1.909 11.717 -10.337 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -4.351 10.968 -11.716 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -4.179 12.030 -10.333 1.00 1.00 H new ATOM 242 N ILE A 15 -2.989 13.965 -12.002 1.00 1.00 N ATOM 243 CA ILE A 15 -2.924 15.214 -12.761 1.00 1.00 C ATOM 244 C ILE A 15 -2.394 14.981 -14.172 1.00 1.00 C ATOM 245 O ILE A 15 -2.858 15.602 -15.125 1.00 1.00 O ATOM 246 CB ILE A 15 -2.006 16.217 -12.015 1.00 1.00 C ATOM 247 CG1 ILE A 15 -2.508 16.414 -10.556 1.00 1.00 C ATOM 248 CG2 ILE A 15 -1.997 17.585 -12.739 1.00 1.00 C ATOM 249 CD1 ILE A 15 -1.461 17.182 -9.740 1.00 1.00 C ATOM 0 H ILE A 15 -2.277 13.893 -11.275 1.00 1.00 H new ATOM 0 HA ILE A 15 -3.932 15.619 -12.845 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.994 15.812 -12.003 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -3.451 16.960 -10.558 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -2.701 15.445 -10.095 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.348 18.277 -12.202 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.627 17.456 -13.756 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -3.010 17.987 -12.769 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.821 17.315 -8.720 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -0.527 16.620 -9.725 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -1.289 18.158 -10.195 1.00 1.00 H new ATOM 261 N VAL A 16 -1.373 14.128 -14.302 1.00 1.00 N ATOM 262 CA VAL A 16 -0.764 13.894 -15.614 1.00 1.00 C ATOM 263 C VAL A 16 -1.847 13.480 -16.618 1.00 1.00 C ATOM 264 O VAL A 16 -1.963 14.048 -17.695 1.00 1.00 O ATOM 265 CB VAL A 16 0.384 12.823 -15.484 1.00 1.00 C ATOM 266 CG1 VAL A 16 -0.154 11.377 -15.574 1.00 1.00 C ATOM 267 CG2 VAL A 16 1.456 13.023 -16.578 1.00 1.00 C ATOM 0 H VAL A 16 -0.959 13.599 -13.534 1.00 1.00 H new ATOM 0 HA VAL A 16 -0.308 14.810 -15.989 1.00 1.00 H new ATOM 0 HB VAL A 16 0.828 12.970 -14.499 1.00 1.00 H new ATOM 0 HG11 VAL A 16 0.674 10.674 -15.479 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.870 11.205 -14.771 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -0.646 11.231 -16.536 1.00 1.00 H new ATOM 0 HG21 VAL A 16 2.236 12.270 -16.465 1.00 1.00 H new ATOM 0 HG22 VAL A 16 0.996 12.923 -17.561 1.00 1.00 H new ATOM 0 HG23 VAL A 16 1.894 14.017 -16.481 1.00 1.00 H new ATOM 277 N ARG A 17 -2.670 12.521 -16.221 1.00 1.00 N ATOM 278 CA ARG A 17 -3.762 12.058 -17.057 1.00 1.00 C ATOM 279 C ARG A 17 -4.739 13.204 -17.313 1.00 1.00 C ATOM 280 O ARG A 17 -5.273 13.334 -18.411 1.00 1.00 O ATOM 281 CB ARG A 17 -4.459 10.885 -16.352 1.00 1.00 C ATOM 282 CG ARG A 17 -5.696 10.368 -17.133 1.00 1.00 C ATOM 283 CD ARG A 17 -5.334 9.958 -18.580 1.00 1.00 C ATOM 284 NE ARG A 17 -6.421 9.171 -19.170 1.00 1.00 N ATOM 285 CZ ARG A 17 -6.671 7.910 -18.800 1.00 1.00 C ATOM 286 NH1 ARG A 17 -5.935 7.328 -17.891 1.00 1.00 N ATOM 287 NH2 ARG A 17 -7.648 7.257 -19.364 1.00 1.00 N ATOM 0 H ARG A 17 -2.600 12.048 -15.320 1.00 1.00 H new ATOM 0 HA ARG A 17 -3.383 11.718 -18.021 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -3.748 10.069 -16.224 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.768 11.198 -15.355 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -6.125 9.513 -16.610 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -6.461 11.144 -17.156 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -5.151 10.847 -19.183 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -4.412 9.377 -18.581 1.00 1.00 H new ATOM 0 HE ARG A 17 -7.007 9.599 -19.887 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -5.163 7.835 -17.458 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -6.132 6.366 -17.614 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -8.215 7.708 -20.082 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -7.845 6.295 -19.088 1.00 1.00 H new ATOM 301 N ALA A 18 -4.971 14.034 -16.287 1.00 1.00 N ATOM 302 CA ALA A 18 -5.888 15.164 -16.428 1.00 1.00 C ATOM 303 C ALA A 18 -5.389 16.126 -17.513 1.00 1.00 C ATOM 304 O ALA A 18 -6.168 16.613 -18.331 1.00 1.00 O ATOM 305 CB ALA A 18 -6.032 15.909 -15.084 1.00 1.00 C ATOM 0 H ALA A 18 -4.542 13.944 -15.366 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.865 14.781 -16.723 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -6.718 16.748 -15.205 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.423 15.226 -14.330 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -5.057 16.280 -14.767 1.00 1.00 H new ATOM 311 N MET A 19 -4.081 16.387 -17.506 1.00 1.00 N ATOM 312 CA MET A 19 -3.461 17.280 -18.474 1.00 1.00 C ATOM 313 C MET A 19 -3.552 16.701 -19.887 1.00 1.00 C ATOM 314 O MET A 19 -4.063 17.344 -20.804 1.00 1.00 O ATOM 315 CB MET A 19 -1.982 17.442 -18.082 1.00 1.00 C ATOM 316 CG MET A 19 -1.842 18.358 -16.856 1.00 1.00 C ATOM 317 SD MET A 19 -0.089 18.525 -16.403 1.00 1.00 S ATOM 318 CE MET A 19 0.364 19.883 -17.519 1.00 1.00 C ATOM 0 H MET A 19 -3.429 15.986 -16.832 1.00 1.00 H new ATOM 0 HA MET A 19 -3.976 18.240 -18.470 1.00 1.00 H new ATOM 0 HB2 MET A 19 -1.549 16.466 -17.864 1.00 1.00 H new ATOM 0 HB3 MET A 19 -1.422 17.859 -18.919 1.00 1.00 H new ATOM 0 HG2 MET A 19 -2.265 19.339 -17.074 1.00 1.00 H new ATOM 0 HG3 MET A 19 -2.405 17.947 -16.018 1.00 1.00 H new ATOM 0 HE1 MET A 19 1.417 20.129 -17.384 1.00 1.00 H new ATOM 0 HE2 MET A 19 0.192 19.578 -18.551 1.00 1.00 H new ATOM 0 HE3 MET A 19 -0.245 20.758 -17.293 1.00 1.00 H new ATOM 328 N LEU A 20 -3.044 15.480 -20.045 1.00 1.00 N ATOM 329 CA LEU A 20 -3.065 14.801 -21.344 1.00 1.00 C ATOM 330 C LEU A 20 -4.521 14.590 -21.756 1.00 1.00 C ATOM 331 O LEU A 20 -4.889 14.737 -22.919 1.00 1.00 O ATOM 332 CB LEU A 20 -2.327 13.427 -21.252 1.00 1.00 C ATOM 333 CG LEU A 20 -0.777 13.532 -21.433 1.00 1.00 C ATOM 334 CD1 LEU A 20 -0.384 14.057 -22.839 1.00 1.00 C ATOM 335 CD2 LEU A 20 -0.160 14.419 -20.339 1.00 1.00 C ATOM 0 H LEU A 20 -2.614 14.940 -19.294 1.00 1.00 H new ATOM 0 HA LEU A 20 -2.552 15.411 -22.087 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -2.541 12.974 -20.284 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.728 12.758 -22.013 1.00 1.00 H new ATOM 0 HG LEU A 20 -0.377 12.523 -21.339 1.00 1.00 H new ATOM 0 HD11 LEU A 20 0.702 14.112 -22.916 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -0.768 13.379 -23.601 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -0.810 15.049 -22.989 1.00 1.00 H new ATOM 0 HD21 LEU A 20 0.919 14.478 -20.484 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -0.589 15.419 -20.396 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -0.371 13.989 -19.360 1.00 1.00 H new ATOM 347 N GLY A 21 -5.335 14.252 -20.773 1.00 1.00 N ATOM 348 CA GLY A 21 -6.758 14.029 -21.001 1.00 1.00 C ATOM 349 C GLY A 21 -7.422 15.326 -21.438 1.00 1.00 C ATOM 350 O GLY A 21 -8.420 15.322 -22.158 1.00 1.00 O ATOM 0 H GLY A 21 -5.038 14.125 -19.806 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -6.897 13.264 -21.765 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -7.228 13.659 -20.090 1.00 1.00 H new ATOM 354 N SER A 22 -6.851 16.442 -20.970 1.00 1.00 N ATOM 355 CA SER A 22 -7.362 17.786 -21.274 1.00 1.00 C ATOM 356 C SER A 22 -6.753 18.327 -22.574 1.00 1.00 C ATOM 357 O SER A 22 -7.253 19.295 -23.145 1.00 1.00 O ATOM 358 CB SER A 22 -7.030 18.718 -20.097 1.00 1.00 C ATOM 359 OG SER A 22 -7.816 18.331 -18.977 1.00 1.00 O ATOM 0 H SER A 22 -6.025 16.441 -20.372 1.00 1.00 H new ATOM 0 HA SER A 22 -8.442 17.736 -21.414 1.00 1.00 H new ATOM 0 HB2 SER A 22 -5.969 18.657 -19.854 1.00 1.00 H new ATOM 0 HB3 SER A 22 -7.237 19.754 -20.365 1.00 1.00 H new ATOM 0 HG SER A 22 -7.453 17.506 -18.592 1.00 1.00 H new ATOM 365 N PHE A 23 -5.673 17.695 -23.037 1.00 1.00 N ATOM 366 CA PHE A 23 -5.010 18.119 -24.274 1.00 1.00 C ATOM 367 C PHE A 23 -5.959 17.972 -25.466 1.00 1.00 C ATOM 368 O PHE A 23 -6.009 18.837 -26.341 1.00 1.00 O ATOM 369 CB PHE A 23 -3.738 17.285 -24.508 1.00 1.00 C ATOM 370 CG PHE A 23 -3.005 17.776 -25.760 1.00 1.00 C ATOM 371 CD1 PHE A 23 -2.080 18.827 -25.667 1.00 1.00 C ATOM 372 CD2 PHE A 23 -3.256 17.182 -27.010 1.00 1.00 C ATOM 373 CE1 PHE A 23 -1.412 19.280 -26.811 1.00 1.00 C ATOM 374 CE2 PHE A 23 -2.585 17.638 -28.153 1.00 1.00 C ATOM 375 CZ PHE A 23 -1.664 18.685 -28.053 1.00 1.00 C ATOM 0 H PHE A 23 -5.240 16.893 -22.579 1.00 1.00 H new ATOM 0 HA PHE A 23 -4.732 19.168 -24.175 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -3.081 17.359 -23.641 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -4.000 16.233 -24.620 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -1.883 19.288 -24.710 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -3.967 16.373 -27.089 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -0.701 20.090 -26.735 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -2.780 17.180 -29.112 1.00 1.00 H new ATOM 0 HZ PHE A 23 -1.147 19.035 -28.934 1.00 1.00 H new ATOM 385 N ARG A 24 -6.687 16.851 -25.497 1.00 1.00 N ATOM 386 CA ARG A 24 -7.626 16.540 -26.585 1.00 1.00 C ATOM 387 C ARG A 24 -8.442 17.771 -27.022 1.00 1.00 C ATOM 388 O ARG A 24 -9.385 18.175 -26.341 1.00 1.00 O ATOM 389 CB ARG A 24 -8.593 15.440 -26.115 1.00 1.00 C ATOM 390 CG ARG A 24 -7.812 14.161 -25.779 1.00 1.00 C ATOM 391 CD ARG A 24 -8.777 13.066 -25.305 1.00 1.00 C ATOM 392 NE ARG A 24 -8.027 11.866 -24.920 1.00 1.00 N ATOM 393 CZ ARG A 24 -7.502 11.031 -25.826 1.00 1.00 C ATOM 394 NH1 ARG A 24 -7.679 11.245 -27.101 1.00 1.00 N ATOM 395 NH2 ARG A 24 -6.817 9.993 -25.430 1.00 1.00 N ATOM 0 H ARG A 24 -6.644 16.135 -24.772 1.00 1.00 H new ATOM 0 HA ARG A 24 -7.041 16.207 -27.442 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -9.145 15.780 -25.238 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -9.327 15.233 -26.893 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -7.264 13.819 -26.657 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -7.075 14.368 -25.003 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -9.361 13.427 -24.458 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -9.483 12.824 -26.099 1.00 1.00 H new ATOM 0 HE ARG A 24 -7.901 11.660 -23.929 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -8.220 12.052 -27.412 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -7.277 10.605 -27.786 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -6.683 9.820 -24.434 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -6.416 9.355 -26.117 1.00 1.00 H new ATOM 409 N LYS A 25 -8.074 18.347 -28.167 1.00 1.00 N ATOM 410 CA LYS A 25 -8.778 19.513 -28.700 1.00 1.00 C ATOM 411 C LYS A 25 -10.219 19.143 -29.041 1.00 1.00 C ATOM 412 O LYS A 25 -11.155 19.870 -28.706 1.00 1.00 O ATOM 413 CB LYS A 25 -8.038 20.029 -29.948 1.00 1.00 C ATOM 414 CG LYS A 25 -8.688 21.324 -30.474 1.00 1.00 C ATOM 415 CD LYS A 25 -7.884 21.863 -31.665 1.00 1.00 C ATOM 416 CE LYS A 25 -8.526 23.156 -32.183 1.00 1.00 C ATOM 417 NZ LYS A 25 -7.741 23.667 -33.344 1.00 1.00 N ATOM 0 H LYS A 25 -7.295 18.026 -28.742 1.00 1.00 H new ATOM 0 HA LYS A 25 -8.798 20.303 -27.949 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -6.992 20.215 -29.705 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -8.054 19.267 -30.727 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -9.717 21.128 -30.777 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -8.726 22.071 -29.681 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -6.854 22.053 -31.364 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -7.851 21.118 -32.460 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -9.558 22.969 -32.481 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -8.554 23.904 -31.391 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -8.174 24.544 -33.697 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -6.764 23.860 -33.044 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -7.737 22.954 -34.101 1.00 1.00 H new ATOM 431 N ASP A 26 -10.394 17.999 -29.706 1.00 1.00 N ATOM 432 CA ASP A 26 -11.728 17.523 -30.086 1.00 1.00 C ATOM 433 C ASP A 26 -12.426 16.913 -28.872 1.00 1.00 C ATOM 434 O ASP A 26 -12.051 15.817 -28.486 1.00 1.00 O ATOM 435 CB ASP A 26 -11.607 16.468 -31.201 1.00 1.00 C ATOM 436 CG ASP A 26 -11.026 17.089 -32.475 1.00 1.00 C ATOM 437 OD1 ASP A 26 -11.126 18.296 -32.629 1.00 1.00 O ATOM 438 OD2 ASP A 26 -10.489 16.343 -33.277 1.00 1.00 O ATOM 0 H ASP A 26 -9.631 17.385 -29.992 1.00 1.00 H new ATOM 0 HA ASP A 26 -12.316 18.365 -30.451 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -10.969 15.650 -30.866 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -12.588 16.042 -31.413 1.00 1.00 H new TER 443 ASP A 26