USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 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+ -145:sc= 1.01 (180deg=0) USER MOD Set 1.2: A 25 GLN : amide:sc= 0.232 K(o=1.2,f=-13!) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= -0.041 (180deg=-0.273) USER MOD Single : A 10 THR OG1 : rot -103:sc= -0.519 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 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= -0.0576 X(o=-0.058,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.702 -1.824 -4.467 1.00 1.00 N ATOM 11 CA ILE A 2 1.242 -2.056 -4.715 1.00 1.00 C ATOM 12 C ILE A 2 0.464 -0.759 -4.391 1.00 1.00 C ATOM 13 O ILE A 2 0.722 0.248 -5.021 1.00 1.00 O ATOM 14 CB ILE A 2 0.800 -3.267 -3.822 1.00 1.00 C ATOM 15 CG1 ILE A 2 1.275 -3.091 -2.342 1.00 1.00 C ATOM 16 CG2 ILE A 2 1.427 -4.563 -4.392 1.00 1.00 C ATOM 17 CD1 ILE A 2 0.379 -3.936 -1.410 1.00 1.00 C ATOM 0 HA ILE A 2 1.033 -2.300 -5.757 1.00 1.00 H new ATOM 0 HB ILE A 2 -0.289 -3.319 -3.831 1.00 1.00 H new ATOM 0 HG12 ILE A 2 2.315 -3.401 -2.243 1.00 1.00 H new ATOM 0 HG13 ILE A 2 1.227 -2.040 -2.056 1.00 1.00 H new ATOM 0 HG21 ILE A 2 1.127 -5.413 -3.779 1.00 1.00 H new ATOM 0 HG22 ILE A 2 1.083 -4.714 -5.415 1.00 1.00 H new ATOM 0 HG23 ILE A 2 2.513 -4.476 -4.384 1.00 1.00 H new ATOM 0 HD11 ILE A 2 0.710 -3.814 -0.379 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -0.655 -3.605 -1.501 1.00 1.00 H new ATOM 0 HD13 ILE A 2 0.450 -4.987 -1.692 1.00 1.00 H new ATOM 29 N GLY A 3 -0.440 -0.802 -3.445 1.00 1.00 N ATOM 30 CA GLY A 3 -1.267 0.386 -3.025 1.00 1.00 C ATOM 31 C GLY A 3 -2.004 1.128 -4.149 1.00 1.00 C ATOM 32 O GLY A 3 -3.216 1.081 -4.224 1.00 1.00 O ATOM 0 H GLY A 3 -0.652 -1.650 -2.919 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -2.004 0.050 -2.295 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -0.614 1.095 -2.516 1.00 1.00 H new ATOM 36 N ALA A 4 -1.264 1.787 -4.999 1.00 1.00 N ATOM 37 CA ALA A 4 -1.878 2.550 -6.130 1.00 1.00 C ATOM 38 C ALA A 4 -1.830 1.709 -7.397 1.00 1.00 C ATOM 39 O ALA A 4 -2.655 1.867 -8.273 1.00 1.00 O ATOM 40 CB ALA A 4 -1.104 3.850 -6.362 1.00 1.00 C ATOM 0 H ALA A 4 -0.246 1.831 -4.959 1.00 1.00 H new ATOM 0 HA ALA A 4 -2.913 2.783 -5.881 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -1.556 4.401 -7.187 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -1.136 4.459 -5.458 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -0.067 3.618 -6.606 1.00 1.00 H new ATOM 46 N VAL A 5 -0.873 0.822 -7.469 1.00 1.00 N ATOM 47 CA VAL A 5 -0.760 -0.049 -8.683 1.00 1.00 C ATOM 48 C VAL A 5 -2.062 -0.856 -8.824 1.00 1.00 C ATOM 49 O VAL A 5 -2.375 -1.355 -9.884 1.00 1.00 O ATOM 50 CB VAL A 5 0.474 -0.987 -8.509 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.749 -1.752 -9.824 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.729 -0.138 -8.173 1.00 1.00 C ATOM 0 H VAL A 5 -0.169 0.661 -6.749 1.00 1.00 H new ATOM 0 HA VAL A 5 -0.618 0.544 -9.587 1.00 1.00 H new ATOM 0 HB VAL A 5 0.263 -1.692 -7.705 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.612 -2.404 -9.692 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.123 -2.352 -10.085 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.951 -1.040 -10.624 1.00 1.00 H new ATOM 0 HG21 VAL A 5 2.591 -0.795 -8.052 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.920 0.565 -8.983 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.559 0.412 -7.248 1.00 1.00 H new ATOM 62 N LEU A 6 -2.782 -0.954 -7.734 1.00 1.00 N ATOM 63 CA LEU A 6 -4.075 -1.707 -7.724 1.00 1.00 C ATOM 64 C LEU A 6 -5.256 -0.770 -8.060 1.00 1.00 C ATOM 65 O LEU A 6 -6.353 -1.228 -8.316 1.00 1.00 O ATOM 66 CB LEU A 6 -4.309 -2.334 -6.320 1.00 1.00 C ATOM 67 CG LEU A 6 -2.999 -2.872 -5.652 1.00 1.00 C ATOM 68 CD1 LEU A 6 -3.386 -3.566 -4.320 1.00 1.00 C ATOM 69 CD2 LEU A 6 -2.299 -3.907 -6.567 1.00 1.00 C ATOM 0 H LEU A 6 -2.525 -0.539 -6.838 1.00 1.00 H new ATOM 0 HA LEU A 6 -4.018 -2.492 -8.478 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.760 -1.587 -5.667 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -5.024 -3.152 -6.410 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.316 -2.040 -5.481 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.488 -3.950 -3.835 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.874 -2.846 -3.663 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -4.069 -4.391 -4.524 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.392 -4.267 -6.082 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -2.971 -4.746 -6.748 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.041 -3.438 -7.516 1.00 1.00 H new ATOM 81 N LYS A 7 -4.992 0.512 -8.053 1.00 1.00 N ATOM 82 CA LYS A 7 -6.043 1.543 -8.361 1.00 1.00 C ATOM 83 C LYS A 7 -5.894 2.030 -9.818 1.00 1.00 C ATOM 84 O LYS A 7 -6.667 2.831 -10.307 1.00 1.00 O ATOM 85 CB LYS A 7 -5.884 2.749 -7.388 1.00 1.00 C ATOM 86 CG LYS A 7 -6.997 2.749 -6.289 1.00 1.00 C ATOM 87 CD LYS A 7 -6.388 2.312 -4.923 1.00 1.00 C ATOM 88 CE LYS A 7 -7.471 2.248 -3.814 1.00 1.00 C ATOM 89 NZ LYS A 7 -8.232 3.537 -3.734 1.00 1.00 N ATOM 0 H LYS A 7 -4.073 0.901 -7.843 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.030 1.098 -8.235 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.903 2.709 -6.914 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -5.928 3.681 -7.952 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -7.435 3.743 -6.201 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -7.802 2.071 -6.573 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -5.916 1.335 -5.029 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -5.607 3.013 -4.630 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -8.159 1.427 -4.019 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -7.001 2.038 -2.853 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -8.791 3.556 -2.857 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -7.565 4.335 -3.737 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -8.869 3.615 -4.552 1.00 1.00 H new ATOM 103 N VAL A 8 -4.889 1.520 -10.472 1.00 1.00 N ATOM 104 CA VAL A 8 -4.616 1.895 -11.889 1.00 1.00 C ATOM 105 C VAL A 8 -5.502 1.074 -12.842 1.00 1.00 C ATOM 106 O VAL A 8 -6.172 1.611 -13.705 1.00 1.00 O ATOM 107 CB VAL A 8 -3.088 1.635 -12.110 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.677 1.581 -13.590 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.250 2.727 -11.401 1.00 1.00 C ATOM 0 H VAL A 8 -4.232 0.846 -10.078 1.00 1.00 H new ATOM 0 HA VAL A 8 -4.854 2.938 -12.097 1.00 1.00 H new ATOM 0 HB VAL A 8 -2.891 0.652 -11.682 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.605 1.398 -13.663 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.218 0.777 -14.089 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.916 2.530 -14.069 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.189 2.534 -11.563 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.507 3.705 -11.808 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.463 2.712 -10.332 1.00 1.00 H new ATOM 119 N LEU A 9 -5.485 -0.213 -12.626 1.00 1.00 N ATOM 120 CA LEU A 9 -6.291 -1.142 -13.485 1.00 1.00 C ATOM 121 C LEU A 9 -7.712 -1.405 -12.978 1.00 1.00 C ATOM 122 O LEU A 9 -8.363 -2.364 -13.342 1.00 1.00 O ATOM 123 CB LEU A 9 -5.519 -2.458 -13.600 1.00 1.00 C ATOM 124 CG LEU A 9 -4.861 -2.854 -12.262 1.00 1.00 C ATOM 125 CD1 LEU A 9 -5.920 -2.880 -11.136 1.00 1.00 C ATOM 126 CD2 LEU A 9 -4.280 -4.238 -12.479 1.00 1.00 C ATOM 0 H LEU A 9 -4.946 -0.668 -11.889 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.424 -0.660 -14.453 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -6.196 -3.250 -13.921 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -4.752 -2.364 -14.369 1.00 1.00 H new ATOM 0 HG LEU A 9 -4.091 -2.143 -11.964 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -5.445 -3.161 -10.196 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -6.368 -1.892 -11.035 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -6.695 -3.606 -11.382 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -3.797 -4.578 -11.563 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -5.079 -4.930 -12.746 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -3.546 -4.202 -13.284 1.00 1.00 H new ATOM 138 N THR A 10 -8.147 -0.521 -12.134 1.00 1.00 N ATOM 139 CA THR A 10 -9.512 -0.620 -11.537 1.00 1.00 C ATOM 140 C THR A 10 -10.425 0.444 -12.146 1.00 1.00 C ATOM 141 O THR A 10 -11.632 0.371 -12.035 1.00 1.00 O ATOM 142 CB THR A 10 -9.392 -0.425 -10.019 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.077 0.081 -9.844 1.00 1.00 O ATOM 144 CG2 THR A 10 -9.368 -1.782 -9.287 1.00 1.00 C ATOM 0 H THR A 10 -7.606 0.286 -11.822 1.00 1.00 H new ATOM 0 HA THR A 10 -9.946 -1.598 -11.746 1.00 1.00 H new ATOM 0 HB THR A 10 -10.211 0.192 -9.648 1.00 1.00 H new ATOM 0 HG1 THR A 10 -7.494 -0.632 -9.507 1.00 1.00 H new ATOM 0 HG21 THR A 10 -9.282 -1.615 -8.213 1.00 1.00 H new ATOM 0 HG22 THR A 10 -10.289 -2.325 -9.497 1.00 1.00 H new ATOM 0 HG23 THR A 10 -8.515 -2.367 -9.632 1.00 1.00 H new ATOM 152 N THR A 11 -9.814 1.418 -12.770 1.00 1.00 N ATOM 153 CA THR A 11 -10.598 2.517 -13.414 1.00 1.00 C ATOM 154 C THR A 11 -10.325 2.420 -14.916 1.00 1.00 C ATOM 155 O THR A 11 -11.221 2.202 -15.706 1.00 1.00 O ATOM 156 CB THR A 11 -10.118 3.873 -12.821 1.00 1.00 C ATOM 157 OG1 THR A 11 -10.037 3.652 -11.418 1.00 1.00 O ATOM 158 CG2 THR A 11 -11.194 4.965 -12.937 1.00 1.00 C ATOM 0 H THR A 11 -8.802 1.501 -12.862 1.00 1.00 H new ATOM 0 HA THR A 11 -11.670 2.439 -13.234 1.00 1.00 H new ATOM 0 HB THR A 11 -9.203 4.177 -13.330 1.00 1.00 H new ATOM 0 HG1 THR A 11 -9.736 4.472 -10.974 1.00 1.00 H new ATOM 0 HG21 THR A 11 -10.817 5.894 -12.511 1.00 1.00 H new ATOM 0 HG22 THR A 11 -11.442 5.121 -13.987 1.00 1.00 H new ATOM 0 HG23 THR A 11 -12.088 4.654 -12.396 1.00 1.00 H new ATOM 166 N GLY A 12 -9.084 2.587 -15.282 1.00 1.00 N ATOM 167 CA GLY A 12 -8.688 2.512 -16.718 1.00 1.00 C ATOM 168 C GLY A 12 -7.344 1.792 -16.757 1.00 1.00 C ATOM 169 O GLY A 12 -7.208 0.666 -16.321 1.00 1.00 O ATOM 0 H GLY A 12 -8.316 2.775 -14.638 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -9.435 1.971 -17.299 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -8.607 3.509 -17.151 1.00 1.00 H new ATOM 173 N LEU A 13 -6.394 2.504 -17.294 1.00 1.00 N ATOM 174 CA LEU A 13 -4.996 2.003 -17.433 1.00 1.00 C ATOM 175 C LEU A 13 -4.065 3.234 -17.523 1.00 1.00 C ATOM 176 O LEU A 13 -3.411 3.472 -18.525 1.00 1.00 O ATOM 177 CB LEU A 13 -4.914 1.119 -18.709 1.00 1.00 C ATOM 178 CG LEU A 13 -4.728 -0.350 -18.275 1.00 1.00 C ATOM 179 CD1 LEU A 13 -5.131 -1.277 -19.440 1.00 1.00 C ATOM 180 CD2 LEU A 13 -3.245 -0.583 -17.894 1.00 1.00 C ATOM 0 H LEU A 13 -6.534 3.447 -17.656 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.690 1.393 -16.583 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.821 1.226 -19.303 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -4.082 1.437 -19.337 1.00 1.00 H new ATOM 0 HG LEU A 13 -5.357 -0.569 -17.412 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -5.002 -2.317 -19.139 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -6.175 -1.102 -19.700 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.502 -1.069 -20.305 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.107 -1.620 -17.586 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.611 -0.373 -18.755 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.972 0.079 -17.072 1.00 1.00 H new ATOM 192 N PRO A 14 -4.035 4.008 -16.464 1.00 1.00 N ATOM 193 CA PRO A 14 -3.130 5.171 -16.341 1.00 1.00 C ATOM 194 C PRO A 14 -3.472 6.159 -17.460 1.00 1.00 C ATOM 195 O PRO A 14 -4.439 6.890 -17.367 1.00 1.00 O ATOM 196 CB PRO A 14 -3.339 5.810 -14.952 1.00 1.00 C ATOM 197 CG PRO A 14 -4.353 4.896 -14.224 1.00 1.00 C ATOM 198 CD PRO A 14 -4.874 3.874 -15.245 1.00 1.00 C ATOM 0 HA PRO A 14 -2.084 4.877 -16.434 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -2.400 5.870 -14.402 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -3.721 6.827 -15.041 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -3.878 4.390 -13.384 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -5.176 5.484 -13.817 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.812 2.862 -14.844 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.923 4.061 -15.477 1.00 1.00 H new ATOM 206 N ALA A 15 -2.670 6.133 -18.492 1.00 1.00 N ATOM 207 CA ALA A 15 -2.880 7.047 -19.655 1.00 1.00 C ATOM 208 C ALA A 15 -3.564 6.384 -20.859 1.00 1.00 C ATOM 209 O ALA A 15 -3.930 7.081 -21.785 1.00 1.00 O ATOM 210 CB ALA A 15 -1.517 7.598 -20.097 1.00 1.00 C ATOM 0 H ALA A 15 -1.868 5.509 -18.580 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.552 7.836 -19.317 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.653 8.268 -20.946 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -1.061 8.146 -19.272 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.867 6.772 -20.387 1.00 1.00 H new ATOM 216 N LEU A 16 -3.741 5.087 -20.854 1.00 1.00 N ATOM 217 CA LEU A 16 -4.408 4.425 -22.032 1.00 1.00 C ATOM 218 C LEU A 16 -5.720 5.115 -22.421 1.00 1.00 C ATOM 219 O LEU A 16 -6.013 5.332 -23.587 1.00 1.00 O ATOM 220 CB LEU A 16 -4.679 2.959 -21.682 1.00 1.00 C ATOM 221 CG LEU A 16 -3.435 2.073 -21.985 1.00 1.00 C ATOM 222 CD1 LEU A 16 -3.361 1.782 -23.508 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.108 2.717 -21.516 1.00 1.00 C ATOM 0 H LEU A 16 -3.460 4.460 -20.100 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.739 4.502 -22.889 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.941 2.876 -20.627 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.535 2.598 -22.252 1.00 1.00 H new ATOM 0 HG LEU A 16 -3.558 1.147 -21.424 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -2.490 1.162 -23.718 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -4.264 1.258 -23.823 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -3.278 2.722 -24.054 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.277 2.053 -21.754 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -1.967 3.671 -22.024 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -2.144 2.881 -20.439 1.00 1.00 H new ATOM 235 N ILE A 17 -6.463 5.443 -21.397 1.00 1.00 N ATOM 236 CA ILE A 17 -7.767 6.119 -21.572 1.00 1.00 C ATOM 237 C ILE A 17 -7.569 7.450 -22.316 1.00 1.00 C ATOM 238 O ILE A 17 -8.464 7.934 -22.975 1.00 1.00 O ATOM 239 CB ILE A 17 -8.394 6.343 -20.151 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.368 6.567 -18.992 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.258 5.138 -19.770 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.601 7.871 -19.212 1.00 1.00 C ATOM 0 H ILE A 17 -6.208 5.263 -20.426 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.443 5.508 -22.170 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.969 7.264 -20.250 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -7.890 6.600 -18.036 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -6.671 5.730 -18.946 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.691 5.298 -18.783 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -10.057 5.017 -20.501 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -8.642 4.239 -19.754 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.890 8.016 -18.399 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -6.064 7.822 -20.159 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -7.302 8.706 -19.235 1.00 1.00 H new ATOM 254 N SER A 18 -6.394 8.005 -22.193 1.00 1.00 N ATOM 255 CA SER A 18 -6.056 9.303 -22.860 1.00 1.00 C ATOM 256 C SER A 18 -5.232 9.041 -24.129 1.00 1.00 C ATOM 257 O SER A 18 -4.787 9.945 -24.806 1.00 1.00 O ATOM 258 CB SER A 18 -5.252 10.173 -21.865 1.00 1.00 C ATOM 259 OG SER A 18 -5.577 11.514 -22.215 1.00 1.00 O ATOM 0 H SER A 18 -5.633 7.605 -21.645 1.00 1.00 H new ATOM 0 HA SER A 18 -6.969 9.825 -23.148 1.00 1.00 H new ATOM 0 HB2 SER A 18 -5.529 9.954 -20.834 1.00 1.00 H new ATOM 0 HB3 SER A 18 -4.181 9.989 -21.953 1.00 1.00 H new ATOM 0 HG SER A 18 -5.101 12.132 -21.621 1.00 1.00 H new ATOM 265 N TRP A 19 -5.049 7.789 -24.425 1.00 1.00 N ATOM 266 CA TRP A 19 -4.266 7.376 -25.623 1.00 1.00 C ATOM 267 C TRP A 19 -5.183 6.961 -26.761 1.00 1.00 C ATOM 268 O TRP A 19 -5.195 7.561 -27.820 1.00 1.00 O ATOM 269 CB TRP A 19 -3.337 6.198 -25.213 1.00 1.00 C ATOM 270 CG TRP A 19 -1.938 6.297 -25.839 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.764 6.354 -25.132 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.566 6.338 -27.166 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.283 6.428 -25.916 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.168 6.419 -27.144 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.229 6.310 -28.392 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.554 6.472 -28.333 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.507 6.362 -29.583 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.115 6.443 -29.553 1.00 1.00 C ATOM 0 H TRP A 19 -5.418 7.014 -23.874 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.672 8.218 -25.979 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.243 6.176 -24.127 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -3.798 5.257 -25.512 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.709 6.340 -24.053 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.259 6.482 -25.626 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.307 6.248 -28.419 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.632 6.536 -28.309 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.026 6.340 -30.530 1.00 1.00 H new ATOM 0 HH2 TRP A 19 0.444 6.483 -30.476 1.00 1.00 H new ATOM 289 N ILE A 20 -5.956 5.939 -26.509 1.00 1.00 N ATOM 290 CA ILE A 20 -6.869 5.466 -27.573 1.00 1.00 C ATOM 291 C ILE A 20 -8.208 6.179 -27.467 1.00 1.00 C ATOM 292 O ILE A 20 -8.749 6.589 -28.472 1.00 1.00 O ATOM 293 CB ILE A 20 -7.003 3.921 -27.404 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.235 3.200 -28.550 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.497 3.519 -27.436 1.00 1.00 C ATOM 296 CD1 ILE A 20 -6.110 1.688 -28.250 1.00 1.00 C ATOM 0 H ILE A 20 -5.991 5.424 -25.629 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.482 5.690 -28.567 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.575 3.625 -26.446 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -6.758 3.347 -29.495 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -5.243 3.638 -28.663 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -8.586 2.439 -27.318 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.025 4.018 -26.624 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -8.934 3.817 -28.389 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -5.570 1.199 -29.061 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -5.567 1.546 -27.316 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -7.105 1.251 -28.161 1.00 1.00 H new ATOM 308 N LYS A 21 -8.724 6.328 -26.276 1.00 1.00 N ATOM 309 CA LYS A 21 -10.040 7.020 -26.167 1.00 1.00 C ATOM 310 C LYS A 21 -9.850 8.448 -26.649 1.00 1.00 C ATOM 311 O LYS A 21 -10.746 9.019 -27.236 1.00 1.00 O ATOM 312 CB LYS A 21 -10.525 7.000 -24.696 1.00 1.00 C ATOM 313 CG LYS A 21 -12.012 6.597 -24.681 1.00 1.00 C ATOM 314 CD LYS A 21 -12.522 6.438 -23.223 1.00 1.00 C ATOM 315 CE LYS A 21 -14.076 6.531 -23.219 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.524 7.833 -22.638 1.00 1.00 N ATOM 0 H LYS A 21 -8.308 6.012 -25.400 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.794 6.518 -26.774 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.935 6.294 -24.111 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.393 7.981 -24.240 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.604 7.352 -25.198 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -12.146 5.661 -25.223 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -12.201 5.480 -22.814 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.096 7.215 -22.588 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -14.454 6.431 -24.236 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -14.494 5.706 -22.642 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -15.407 7.691 -22.107 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -13.790 8.199 -21.999 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -14.688 8.517 -23.404 1.00 1.00 H new ATOM 330 N ARG A 22 -8.675 8.967 -26.409 1.00 1.00 N ATOM 331 CA ARG A 22 -8.386 10.364 -26.841 1.00 1.00 C ATOM 332 C ARG A 22 -8.149 10.412 -28.355 1.00 1.00 C ATOM 333 O ARG A 22 -8.195 11.467 -28.957 1.00 1.00 O ATOM 334 CB ARG A 22 -7.150 10.831 -26.067 1.00 1.00 C ATOM 335 CG ARG A 22 -7.002 12.379 -26.117 1.00 1.00 C ATOM 336 CD ARG A 22 -5.887 12.777 -27.120 1.00 1.00 C ATOM 337 NE ARG A 22 -5.483 14.196 -26.836 1.00 1.00 N ATOM 338 CZ ARG A 22 -5.533 15.103 -27.770 1.00 1.00 C ATOM 339 NH1 ARG A 22 -4.477 15.268 -28.504 1.00 1.00 N ATOM 340 NH2 ARG A 22 -6.627 15.787 -27.918 1.00 1.00 N ATOM 0 H ARG A 22 -7.909 8.488 -25.936 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.228 11.023 -26.630 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -7.223 10.504 -25.030 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.258 10.365 -26.486 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -7.948 12.833 -26.414 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -6.762 12.761 -25.125 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -5.030 12.111 -27.020 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -6.246 12.682 -28.145 1.00 1.00 H new ATOM 0 HE ARG A 22 -5.166 14.452 -25.901 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -3.647 14.698 -28.340 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -4.476 15.968 -29.246 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -7.426 15.609 -27.309 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -6.687 16.502 -28.643 1.00 1.00 H new ATOM 354 N LYS A 23 -7.897 9.265 -28.925 1.00 1.00 N ATOM 355 CA LYS A 23 -7.657 9.205 -30.399 1.00 1.00 C ATOM 356 C LYS A 23 -9.015 8.965 -31.057 1.00 1.00 C ATOM 357 O LYS A 23 -9.326 9.549 -32.077 1.00 1.00 O ATOM 358 CB LYS A 23 -6.677 8.043 -30.711 1.00 1.00 C ATOM 359 CG LYS A 23 -6.041 8.213 -32.127 1.00 1.00 C ATOM 360 CD LYS A 23 -6.941 7.662 -33.270 1.00 1.00 C ATOM 361 CE LYS A 23 -7.157 6.138 -33.112 1.00 1.00 C ATOM 362 NZ LYS A 23 -7.327 5.482 -34.451 1.00 1.00 N ATOM 0 H LYS A 23 -7.847 8.370 -28.438 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.213 10.126 -30.776 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -5.891 8.013 -29.956 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -7.206 7.092 -30.658 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.844 9.270 -32.306 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.079 7.701 -32.151 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -7.904 8.173 -33.260 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -6.479 7.870 -34.235 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.306 5.698 -32.592 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.038 5.953 -32.497 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.471 4.460 -34.321 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -8.153 5.889 -34.935 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.476 5.642 -35.026 1.00 1.00 H new ATOM 376 N ARG A 24 -9.796 8.103 -30.452 1.00 1.00 N ATOM 377 CA ARG A 24 -11.148 7.790 -31.007 1.00 1.00 C ATOM 378 C ARG A 24 -12.117 8.959 -30.801 1.00 1.00 C ATOM 379 O ARG A 24 -12.810 9.363 -31.714 1.00 1.00 O ATOM 380 CB ARG A 24 -11.728 6.524 -30.304 1.00 1.00 C ATOM 381 CG ARG A 24 -12.652 5.785 -31.309 1.00 1.00 C ATOM 382 CD ARG A 24 -13.590 4.800 -30.568 1.00 1.00 C ATOM 383 NE ARG A 24 -13.640 3.528 -31.359 1.00 1.00 N ATOM 384 CZ ARG A 24 -13.244 2.408 -30.826 1.00 1.00 C ATOM 385 NH1 ARG A 24 -12.019 2.359 -30.404 1.00 1.00 N ATOM 386 NH2 ARG A 24 -14.087 1.424 -30.748 1.00 1.00 N ATOM 0 H ARG A 24 -9.554 7.603 -29.597 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.037 7.610 -32.076 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.921 5.868 -29.978 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.288 6.808 -29.413 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -13.245 6.510 -31.866 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -12.047 5.242 -32.035 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -13.222 4.608 -29.560 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -14.588 5.226 -30.467 1.00 1.00 H new ATOM 0 HE ARG A 24 -13.986 3.540 -32.319 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -11.414 3.175 -30.497 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -11.660 1.504 -29.978 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -15.037 1.538 -31.100 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -13.799 0.537 -30.334 1.00 1.00 H new ATOM 400 N GLN A 25 -12.141 9.486 -29.609 1.00 1.00 N ATOM 401 CA GLN A 25 -13.062 10.624 -29.328 1.00 1.00 C ATOM 402 C GLN A 25 -12.357 11.914 -29.757 1.00 1.00 C ATOM 403 O GLN A 25 -11.991 12.739 -28.941 1.00 1.00 O ATOM 404 CB GLN A 25 -13.392 10.634 -27.804 1.00 1.00 C ATOM 405 CG GLN A 25 -13.962 9.245 -27.367 1.00 1.00 C ATOM 406 CD GLN A 25 -14.829 9.385 -26.113 1.00 1.00 C ATOM 407 OE1 GLN A 25 -14.631 8.737 -25.102 1.00 1.00 O ATOM 408 NE2 GLN A 25 -15.818 10.222 -26.117 1.00 1.00 N ATOM 0 H GLN A 25 -11.568 9.182 -28.822 1.00 1.00 H new ATOM 0 HA GLN A 25 -13.999 10.532 -29.878 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -12.493 10.863 -27.231 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -14.117 11.418 -27.586 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -14.553 8.818 -28.177 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.141 8.555 -27.172 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -16.010 10.780 -26.949 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -16.404 10.323 -25.288 1.00 1.00 H new ATOM 417 N GLN A 26 -12.193 12.019 -31.050 1.00 1.00 N ATOM 418 CA GLN A 26 -11.527 13.208 -31.663 1.00 1.00 C ATOM 419 C GLN A 26 -12.527 13.878 -32.634 1.00 1.00 C ATOM 420 O GLN A 26 -13.569 14.368 -32.254 1.00 1.00 O ATOM 421 CB GLN A 26 -10.241 12.707 -32.400 1.00 1.00 C ATOM 422 CG GLN A 26 -9.315 13.909 -32.769 1.00 1.00 C ATOM 423 CD GLN A 26 -8.980 13.922 -34.271 1.00 1.00 C ATOM 424 OE1 GLN A 26 -9.801 13.638 -35.118 1.00 1.00 O ATOM 425 NE2 GLN A 26 -7.782 14.249 -34.651 1.00 1.00 N ATOM 0 H GLN A 26 -12.499 11.315 -31.722 1.00 1.00 H new ATOM 0 HA GLN A 26 -11.234 13.947 -30.917 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -9.700 12.007 -31.764 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -10.521 12.166 -33.304 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -9.804 14.844 -32.496 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -8.393 13.851 -32.190 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -7.075 14.492 -33.957 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -7.548 14.263 -35.644 1.00 1.00 H new