USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 263 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 LYS N :NH3+ 138:sc= 0.0777 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.136 19.434 2.605 1.00 0.00 N ATOM 2 CA LYS A 1 3.885 19.325 4.073 1.00 0.00 C ATOM 3 C LYS A 1 4.035 17.874 4.539 1.00 0.00 C ATOM 4 O LYS A 1 3.815 16.955 3.751 1.00 0.00 O ATOM 5 CB LYS A 1 2.483 19.840 4.488 1.00 0.00 C ATOM 6 CG LYS A 1 2.372 21.357 4.715 1.00 0.00 C ATOM 7 CD LYS A 1 2.243 22.188 3.428 1.00 0.00 C ATOM 8 CE LYS A 1 1.573 23.532 3.749 1.00 0.00 C ATOM 9 NZ LYS A 1 1.142 24.235 2.513 1.00 0.00 N ATOM 0 H1 LYS A 1 3.435 20.074 2.179 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.092 19.811 2.443 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.057 18.493 2.168 1.00 0.00 H new ATOM 0 HA LYS A 1 4.631 19.959 4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.768 19.553 3.717 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.186 19.331 5.405 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.507 21.554 5.348 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.251 21.695 5.263 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.227 22.356 2.991 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.655 21.644 2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.710 23.365 4.393 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.268 24.163 4.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.694 25.139 2.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.970 24.416 1.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.460 23.643 1.997 1.00 0.00 H new ATOM 25 N LYS A 2 4.328 17.653 5.829 1.00 0.00 N ATOM 26 CA LYS A 2 4.444 16.322 6.471 1.00 0.00 C ATOM 27 C LYS A 2 3.184 15.467 6.293 1.00 0.00 C ATOM 28 O LYS A 2 3.271 14.347 5.797 1.00 0.00 O ATOM 29 CB LYS A 2 4.814 16.478 7.964 1.00 0.00 C ATOM 30 CG LYS A 2 6.100 17.287 8.220 1.00 0.00 C ATOM 31 CD LYS A 2 7.377 16.589 7.722 1.00 0.00 C ATOM 32 CE LYS A 2 8.505 17.612 7.542 1.00 0.00 C ATOM 33 NZ LYS A 2 9.717 16.987 6.950 1.00 0.00 N ATOM 0 H LYS A 2 4.498 18.418 6.482 1.00 0.00 H new ATOM 0 HA LYS A 2 5.247 15.786 5.965 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.986 16.961 8.482 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.929 15.487 8.403 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.012 18.257 7.731 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.193 17.476 9.289 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.682 15.822 8.434 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.179 16.085 6.776 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.163 18.424 6.900 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.756 18.052 8.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.461 17.706 6.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.057 16.229 7.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.482 16.589 6.018 1.00 0.00 H new ATOM 47 N LYS A 3 2.007 16.020 6.619 1.00 0.00 N ATOM 48 CA LYS A 3 0.685 15.380 6.444 1.00 0.00 C ATOM 49 C LYS A 3 0.482 14.870 5.010 1.00 0.00 C ATOM 50 O LYS A 3 0.233 13.686 4.801 1.00 0.00 O ATOM 51 CB LYS A 3 -0.429 16.372 6.837 1.00 0.00 C ATOM 52 CG LYS A 3 -0.427 16.808 8.313 1.00 0.00 C ATOM 53 CD LYS A 3 -0.857 15.690 9.274 1.00 0.00 C ATOM 54 CE LYS A 3 -1.053 16.264 10.685 1.00 0.00 C ATOM 55 NZ LYS A 3 -1.795 15.321 11.565 1.00 0.00 N ATOM 0 H LYS A 3 1.941 16.954 7.025 1.00 0.00 H new ATOM 0 HA LYS A 3 0.639 14.511 7.100 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.339 17.261 6.212 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.394 15.919 6.610 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.573 17.147 8.584 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.096 17.660 8.434 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.784 15.234 8.925 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.102 14.904 9.293 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.081 16.485 11.126 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.596 17.207 10.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.908 15.743 12.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.732 15.130 11.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.264 14.430 11.645 1.00 0.00 H new ATOM 69 N LEU A 4 0.665 15.753 4.025 1.00 0.00 N ATOM 70 CA LEU A 4 0.578 15.457 2.587 1.00 0.00 C ATOM 71 C LEU A 4 1.580 14.374 2.160 1.00 0.00 C ATOM 72 O LEU A 4 1.196 13.435 1.467 1.00 0.00 O ATOM 73 CB LEU A 4 0.794 16.755 1.781 1.00 0.00 C ATOM 74 CG LEU A 4 -0.484 17.571 1.503 1.00 0.00 C ATOM 75 CD1 LEU A 4 -1.254 17.972 2.764 1.00 0.00 C ATOM 76 CD2 LEU A 4 -0.111 18.855 0.761 1.00 0.00 C ATOM 0 H LEU A 4 0.886 16.731 4.211 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.417 15.063 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.500 17.387 2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.258 16.500 0.828 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.131 16.921 0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.139 18.543 2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.557 17.076 3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.615 18.583 3.402 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.012 19.435 0.562 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.572 19.444 1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.373 18.603 -0.182 1.00 0.00 H new ATOM 88 N PHE A 5 2.842 14.463 2.593 1.00 0.00 N ATOM 89 CA PHE A 5 3.864 13.452 2.311 1.00 0.00 C ATOM 90 C PHE A 5 3.415 12.057 2.764 1.00 0.00 C ATOM 91 O PHE A 5 3.435 11.120 1.966 1.00 0.00 O ATOM 92 CB PHE A 5 5.199 13.852 2.954 1.00 0.00 C ATOM 93 CG PHE A 5 6.340 12.919 2.596 1.00 0.00 C ATOM 94 CD1 PHE A 5 7.045 13.108 1.392 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.684 11.851 3.448 1.00 0.00 C ATOM 96 CE1 PHE A 5 8.096 12.240 1.046 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.737 10.985 3.102 1.00 0.00 C ATOM 98 CZ PHE A 5 8.444 11.180 1.902 1.00 0.00 C ATOM 0 H PHE A 5 3.184 15.244 3.153 1.00 0.00 H new ATOM 0 HA PHE A 5 4.007 13.403 1.232 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.455 14.865 2.643 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.081 13.872 4.037 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.778 13.921 0.733 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.139 11.697 4.367 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.636 12.388 0.122 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.003 10.170 3.758 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.254 10.516 1.638 1.00 0.00 H new ATOM 108 N ILE A 6 2.945 11.933 4.014 1.00 0.00 N ATOM 109 CA ILE A 6 2.414 10.687 4.589 1.00 0.00 C ATOM 110 C ILE A 6 1.229 10.150 3.764 1.00 0.00 C ATOM 111 O ILE A 6 1.136 8.941 3.556 1.00 0.00 O ATOM 112 CB ILE A 6 2.046 10.873 6.082 1.00 0.00 C ATOM 113 CG1 ILE A 6 3.273 11.283 6.936 1.00 0.00 C ATOM 114 CG2 ILE A 6 1.456 9.577 6.674 1.00 0.00 C ATOM 115 CD1 ILE A 6 2.877 12.042 8.211 1.00 0.00 C ATOM 0 H ILE A 6 2.923 12.715 4.669 1.00 0.00 H new ATOM 0 HA ILE A 6 3.201 9.934 4.543 1.00 0.00 H new ATOM 0 HB ILE A 6 1.304 11.671 6.115 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.836 10.390 7.209 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.936 11.907 6.337 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.207 9.737 7.723 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.555 9.303 6.125 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.188 8.774 6.593 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.774 12.305 8.771 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.338 12.950 7.941 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.237 11.410 8.827 1.00 0.00 H new ATOM 127 N MET A 7 0.346 11.011 3.241 1.00 0.00 N ATOM 128 CA MET A 7 -0.754 10.588 2.355 1.00 0.00 C ATOM 129 C MET A 7 -0.250 10.007 1.019 1.00 0.00 C ATOM 130 O MET A 7 -0.749 8.967 0.584 1.00 0.00 O ATOM 131 CB MET A 7 -1.748 11.736 2.106 1.00 0.00 C ATOM 132 CG MET A 7 -2.493 12.136 3.385 1.00 0.00 C ATOM 133 SD MET A 7 -3.925 13.219 3.122 1.00 0.00 S ATOM 134 CE MET A 7 -5.232 11.963 3.005 1.00 0.00 C ATOM 0 H MET A 7 0.371 12.015 3.417 1.00 0.00 H new ATOM 0 HA MET A 7 -1.276 9.786 2.877 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.213 12.600 1.712 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.468 11.434 1.346 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.827 11.231 3.892 1.00 0.00 H new ATOM 0 HG3 MET A 7 -1.794 12.637 4.055 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.193 12.452 2.842 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.019 11.293 2.172 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.270 11.390 3.931 1.00 0.00 H new ATOM 144 N ILE A 8 0.747 10.633 0.377 1.00 0.00 N ATOM 145 CA ILE A 8 1.337 10.160 -0.892 1.00 0.00 C ATOM 146 C ILE A 8 2.029 8.799 -0.697 1.00 0.00 C ATOM 147 O ILE A 8 1.714 7.835 -1.399 1.00 0.00 O ATOM 148 CB ILE A 8 2.322 11.208 -1.481 1.00 0.00 C ATOM 149 CG1 ILE A 8 1.617 12.555 -1.764 1.00 0.00 C ATOM 150 CG2 ILE A 8 2.954 10.692 -2.789 1.00 0.00 C ATOM 151 CD1 ILE A 8 2.589 13.725 -1.982 1.00 0.00 C ATOM 0 H ILE A 8 1.174 11.492 0.725 1.00 0.00 H new ATOM 0 HA ILE A 8 0.527 10.029 -1.610 1.00 0.00 H new ATOM 0 HB ILE A 8 3.100 11.366 -0.734 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.987 12.447 -2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.957 12.792 -0.929 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.640 11.442 -3.183 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.500 9.770 -2.590 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.169 10.498 -3.520 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.024 14.637 -2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.202 13.860 -1.091 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.232 13.509 -2.835 1.00 0.00 H new ATOM 163 N VAL A 9 2.946 8.699 0.273 1.00 0.00 N ATOM 164 CA VAL A 9 3.696 7.456 0.563 1.00 0.00 C ATOM 165 C VAL A 9 2.825 6.354 1.179 1.00 0.00 C ATOM 166 O VAL A 9 3.094 5.168 0.976 1.00 0.00 O ATOM 167 CB VAL A 9 4.938 7.711 1.445 1.00 0.00 C ATOM 168 CG1 VAL A 9 5.872 8.736 0.790 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.595 8.137 2.873 1.00 0.00 C ATOM 0 H VAL A 9 3.194 9.477 0.885 1.00 0.00 H new ATOM 0 HA VAL A 9 4.034 7.098 -0.409 1.00 0.00 H new ATOM 0 HB VAL A 9 5.452 6.753 1.524 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.739 8.899 1.430 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.201 8.361 -0.179 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.340 9.678 0.653 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.515 8.299 3.435 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.017 9.061 2.848 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.008 7.355 3.355 1.00 0.00 H new ATOM 179 N GLY A 10 1.746 6.727 1.875 1.00 0.00 N ATOM 180 CA GLY A 10 0.758 5.820 2.468 1.00 0.00 C ATOM 181 C GLY A 10 0.108 4.890 1.442 1.00 0.00 C ATOM 182 O GLY A 10 -0.123 3.718 1.740 1.00 0.00 O ATOM 0 H GLY A 10 1.528 7.708 2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.241 5.220 3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.017 6.408 2.960 1.00 0.00 H new ATOM 186 N GLY A 11 -0.146 5.387 0.226 1.00 0.00 N ATOM 187 CA GLY A 11 -0.665 4.589 -0.890 1.00 0.00 C ATOM 188 C GLY A 11 0.297 3.458 -1.263 1.00 0.00 C ATOM 189 O GLY A 11 -0.099 2.293 -1.286 1.00 0.00 O ATOM 0 H GLY A 11 0.005 6.367 -0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.634 4.170 -0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.826 5.232 -1.755 1.00 0.00 H new ATOM 193 N LEU A 12 1.573 3.791 -1.488 1.00 0.00 N ATOM 194 CA LEU A 12 2.677 2.861 -1.757 1.00 0.00 C ATOM 195 C LEU A 12 2.824 1.763 -0.688 1.00 0.00 C ATOM 196 O LEU A 12 2.833 0.575 -1.014 1.00 0.00 O ATOM 197 CB LEU A 12 3.984 3.678 -1.910 1.00 0.00 C ATOM 198 CG LEU A 12 4.785 3.395 -3.189 1.00 0.00 C ATOM 199 CD1 LEU A 12 5.229 1.935 -3.290 1.00 0.00 C ATOM 200 CD2 LEU A 12 3.988 3.793 -4.432 1.00 0.00 C ATOM 0 H LEU A 12 1.879 4.764 -1.488 1.00 0.00 H new ATOM 0 HA LEU A 12 2.454 2.329 -2.682 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.736 4.739 -1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.622 3.478 -1.049 1.00 0.00 H new ATOM 0 HG LEU A 12 5.686 4.006 -3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.791 1.789 -4.212 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.860 1.687 -2.437 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.352 1.287 -3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.577 3.583 -5.325 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.060 3.223 -4.467 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.758 4.858 -4.391 1.00 0.00 H new ATOM 212 N VAL A 13 2.926 2.150 0.590 1.00 0.00 N ATOM 213 CA VAL A 13 3.033 1.214 1.729 1.00 0.00 C ATOM 214 C VAL A 13 1.789 0.324 1.835 1.00 0.00 C ATOM 215 O VAL A 13 1.915 -0.892 1.979 1.00 0.00 O ATOM 216 CB VAL A 13 3.303 1.964 3.051 1.00 0.00 C ATOM 217 CG1 VAL A 13 3.383 1.005 4.248 1.00 0.00 C ATOM 218 CG2 VAL A 13 4.638 2.718 2.991 1.00 0.00 C ATOM 0 H VAL A 13 2.937 3.131 0.871 1.00 0.00 H new ATOM 0 HA VAL A 13 3.888 0.564 1.542 1.00 0.00 H new ATOM 0 HB VAL A 13 2.469 2.654 3.181 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.574 1.574 5.158 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.440 0.468 4.347 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.192 0.292 4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.805 3.238 3.934 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.448 2.010 2.819 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.610 3.443 2.177 1.00 0.00 H new ATOM 228 N GLY A 14 0.589 0.901 1.709 1.00 0.00 N ATOM 229 CA GLY A 14 -0.681 0.167 1.683 1.00 0.00 C ATOM 230 C GLY A 14 -0.741 -0.876 0.558 1.00 0.00 C ATOM 231 O GLY A 14 -1.208 -1.997 0.769 1.00 0.00 O ATOM 0 H GLY A 14 0.471 1.910 1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.828 -0.330 2.642 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.502 0.874 1.561 1.00 0.00 H new ATOM 235 N LEU A 15 -0.214 -0.537 -0.622 1.00 0.00 N ATOM 236 CA LEU A 15 -0.163 -1.417 -1.793 1.00 0.00 C ATOM 237 C LEU A 15 0.594 -2.727 -1.531 1.00 0.00 C ATOM 238 O LEU A 15 0.174 -3.767 -2.028 1.00 0.00 O ATOM 239 CB LEU A 15 0.444 -0.673 -3.004 1.00 0.00 C ATOM 240 CG LEU A 15 -0.382 -0.743 -4.302 1.00 0.00 C ATOM 241 CD1 LEU A 15 -0.716 -2.174 -4.730 1.00 0.00 C ATOM 242 CD2 LEU A 15 -1.674 0.069 -4.187 1.00 0.00 C ATOM 0 H LEU A 15 0.199 0.380 -0.794 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.193 -1.694 -2.018 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.579 0.375 -2.735 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.435 -1.082 -3.201 1.00 0.00 H new ATOM 0 HG LEU A 15 0.254 -0.309 -5.074 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.299 -2.152 -5.651 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.207 -2.728 -4.898 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.295 -2.663 -3.946 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.233 -0.002 -5.120 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.280 -0.325 -3.371 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.431 1.113 -3.988 1.00 0.00 H new ATOM 254 N ARG A 16 1.667 -2.714 -0.726 1.00 0.00 N ATOM 255 CA ARG A 16 2.434 -3.926 -0.366 1.00 0.00 C ATOM 256 C ARG A 16 1.559 -4.989 0.306 1.00 0.00 C ATOM 257 O ARG A 16 1.648 -6.171 -0.026 1.00 0.00 O ATOM 258 CB ARG A 16 3.625 -3.569 0.541 1.00 0.00 C ATOM 259 CG ARG A 16 4.673 -2.714 -0.183 1.00 0.00 C ATOM 260 CD ARG A 16 5.908 -2.495 0.703 1.00 0.00 C ATOM 261 NE ARG A 16 7.066 -2.023 -0.083 1.00 0.00 N ATOM 262 CZ ARG A 16 7.878 -2.755 -0.829 1.00 0.00 C ATOM 263 NH1 ARG A 16 7.730 -4.045 -0.960 1.00 0.00 N ATOM 264 NH2 ARG A 16 8.868 -2.203 -1.470 1.00 0.00 N ATOM 0 H ARG A 16 2.032 -1.861 -0.302 1.00 0.00 H new ATOM 0 HA ARG A 16 2.809 -4.351 -1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.263 -3.031 1.417 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.093 -4.486 0.900 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.969 -3.203 -1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.239 -1.751 -0.453 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.674 -1.767 1.480 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.165 -3.427 1.206 1.00 0.00 H new ATOM 0 HE ARG A 16 7.261 -1.023 -0.047 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.968 -4.522 -0.478 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.376 -4.576 -1.544 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.024 -1.197 -1.400 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.488 -2.776 -2.042 1.00 0.00 H new ATOM 278 N ILE A 17 0.692 -4.557 1.222 1.00 0.00 N ATOM 279 CA ILE A 17 -0.256 -5.399 1.961 1.00 0.00 C ATOM 280 C ILE A 17 -1.315 -5.946 0.994 1.00 0.00 C ATOM 281 O ILE A 17 -1.542 -7.154 0.926 1.00 0.00 O ATOM 282 CB ILE A 17 -0.890 -4.597 3.121 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.184 -4.032 4.085 1.00 0.00 C ATOM 284 CG2 ILE A 17 -1.878 -5.471 3.911 1.00 0.00 C ATOM 285 CD1 ILE A 17 -0.286 -2.758 4.793 1.00 0.00 C ATOM 0 H ILE A 17 0.626 -3.573 1.481 1.00 0.00 H new ATOM 0 HA ILE A 17 0.267 -6.247 2.403 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.424 -3.759 2.674 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.435 -4.788 4.829 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.096 -3.820 3.526 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.312 -4.887 4.722 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.671 -5.815 3.247 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.352 -6.332 4.325 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.500 -2.400 5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.511 -1.992 4.051 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.182 -2.974 5.375 1.00 0.00 H new ATOM 297 N VAL A 18 -1.933 -5.063 0.203 1.00 0.00 N ATOM 298 CA VAL A 18 -2.970 -5.415 -0.784 1.00 0.00 C ATOM 299 C VAL A 18 -2.446 -6.394 -1.847 1.00 0.00 C ATOM 300 O VAL A 18 -3.099 -7.400 -2.126 1.00 0.00 O ATOM 301 CB VAL A 18 -3.575 -4.142 -1.409 1.00 0.00 C ATOM 302 CG1 VAL A 18 -4.586 -4.456 -2.517 1.00 0.00 C ATOM 303 CG2 VAL A 18 -4.306 -3.312 -0.344 1.00 0.00 C ATOM 0 H VAL A 18 -1.726 -4.065 0.228 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.769 -5.939 -0.260 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.737 -3.589 -1.833 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.982 -3.525 -2.923 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.093 -5.018 -3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.403 -5.049 -2.106 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.726 -2.418 -0.805 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.109 -3.906 0.093 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.603 -3.022 0.437 1.00 0.00 H new ATOM 313 N PHE A 19 -1.252 -6.156 -2.397 1.00 0.00 N ATOM 314 CA PHE A 19 -0.568 -7.042 -3.346 1.00 0.00 C ATOM 315 C PHE A 19 -0.310 -8.441 -2.763 1.00 0.00 C ATOM 316 O PHE A 19 -0.552 -9.439 -3.445 1.00 0.00 O ATOM 317 CB PHE A 19 0.739 -6.385 -3.813 1.00 0.00 C ATOM 318 CG PHE A 19 1.510 -7.206 -4.831 1.00 0.00 C ATOM 319 CD1 PHE A 19 1.016 -7.345 -6.142 1.00 0.00 C ATOM 320 CD2 PHE A 19 2.711 -7.848 -4.465 1.00 0.00 C ATOM 321 CE1 PHE A 19 1.716 -8.124 -7.082 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.411 -8.623 -5.408 1.00 0.00 C ATOM 323 CZ PHE A 19 2.914 -8.762 -6.715 1.00 0.00 C ATOM 0 H PHE A 19 -0.716 -5.314 -2.188 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.225 -7.187 -4.204 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.510 -5.411 -4.245 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.376 -6.208 -2.946 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.098 -6.853 -6.427 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.094 -7.745 -3.460 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.333 -8.232 -8.086 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.332 -9.112 -5.127 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.452 -9.358 -7.437 1.00 0.00 H new ATOM 333 N ALA A 20 0.132 -8.535 -1.503 1.00 0.00 N ATOM 334 CA ALA A 20 0.311 -9.814 -0.809 1.00 0.00 C ATOM 335 C ALA A 20 -1.005 -10.616 -0.754 1.00 0.00 C ATOM 336 O ALA A 20 -1.025 -11.793 -1.124 1.00 0.00 O ATOM 337 CB ALA A 20 0.898 -9.561 0.589 1.00 0.00 C ATOM 0 H ALA A 20 0.376 -7.723 -0.935 1.00 0.00 H new ATOM 0 HA ALA A 20 1.016 -10.428 -1.369 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.031 -10.512 1.105 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.862 -9.062 0.494 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.217 -8.930 1.161 1.00 0.00 H new ATOM 343 N VAL A 21 -2.113 -9.979 -0.349 1.00 0.00 N ATOM 344 CA VAL A 21 -3.441 -10.622 -0.298 1.00 0.00 C ATOM 345 C VAL A 21 -3.948 -11.013 -1.694 1.00 0.00 C ATOM 346 O VAL A 21 -4.463 -12.114 -1.872 1.00 0.00 O ATOM 347 CB VAL A 21 -4.478 -9.757 0.452 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.829 -10.480 0.560 1.00 0.00 C ATOM 349 CG2 VAL A 21 -3.997 -9.426 1.876 1.00 0.00 C ATOM 0 H VAL A 21 -2.118 -9.005 -0.047 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.314 -11.543 0.271 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.596 -8.838 -0.123 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.539 -9.847 1.093 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.210 -10.691 -0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.698 -11.416 1.104 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.746 -8.816 2.381 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.846 -10.351 2.433 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.057 -8.876 1.824 1.00 0.00 H new ATOM 359 N LEU A 22 -3.775 -10.161 -2.709 1.00 0.00 N ATOM 360 CA LEU A 22 -4.127 -10.474 -4.103 1.00 0.00 C ATOM 361 C LEU A 22 -3.352 -11.689 -4.643 1.00 0.00 C ATOM 362 O LEU A 22 -3.940 -12.571 -5.274 1.00 0.00 O ATOM 363 CB LEU A 22 -3.880 -9.234 -4.983 1.00 0.00 C ATOM 364 CG LEU A 22 -5.094 -8.290 -5.017 1.00 0.00 C ATOM 365 CD1 LEU A 22 -4.659 -6.877 -5.396 1.00 0.00 C ATOM 366 CD2 LEU A 22 -6.122 -8.760 -6.050 1.00 0.00 C ATOM 0 H LEU A 22 -3.384 -9.227 -2.588 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.183 -10.741 -4.133 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.012 -8.692 -4.608 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.642 -9.553 -5.998 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.539 -8.296 -4.022 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.529 -6.221 -5.416 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.943 -6.508 -4.662 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.193 -6.892 -6.381 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.971 -8.077 -6.055 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.663 -8.776 -7.039 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.465 -9.762 -5.792 1.00 0.00 H new ATOM 378 N SER A 23 -2.045 -11.756 -4.377 1.00 0.00 N ATOM 379 CA SER A 23 -1.186 -12.872 -4.787 1.00 0.00 C ATOM 380 C SER A 23 -1.600 -14.187 -4.113 1.00 0.00 C ATOM 381 O SER A 23 -1.854 -15.177 -4.802 1.00 0.00 O ATOM 382 CB SER A 23 0.282 -12.537 -4.508 1.00 0.00 C ATOM 383 OG SER A 23 1.125 -13.554 -5.028 1.00 0.00 O ATOM 0 H SER A 23 -1.547 -11.028 -3.865 1.00 0.00 H new ATOM 0 HA SER A 23 -1.309 -13.018 -5.860 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.536 -11.578 -4.960 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.442 -12.436 -3.435 1.00 0.00 H new ATOM 0 HG SER A 23 2.061 -13.328 -4.845 1.00 0.00 H new ATOM 389 N ILE A 24 -1.746 -14.210 -2.779 1.00 0.00 N ATOM 390 CA ILE A 24 -2.173 -15.419 -2.052 1.00 0.00 C ATOM 391 C ILE A 24 -3.597 -15.871 -2.436 1.00 0.00 C ATOM 392 O ILE A 24 -3.871 -17.070 -2.456 1.00 0.00 O ATOM 393 CB ILE A 24 -1.962 -15.255 -0.529 1.00 0.00 C ATOM 394 CG1 ILE A 24 -1.802 -16.627 0.161 1.00 0.00 C ATOM 395 CG2 ILE A 24 -3.076 -14.440 0.126 1.00 0.00 C ATOM 396 CD1 ILE A 24 -1.239 -16.527 1.586 1.00 0.00 C ATOM 0 H ILE A 24 -1.574 -13.403 -2.179 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.529 -16.240 -2.367 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.036 -14.695 -0.396 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.771 -17.124 0.195 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.143 -17.254 -0.440 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.883 -14.353 1.195 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.109 -13.446 -0.319 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.032 -14.939 -0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.152 -17.526 2.014 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.256 -16.058 1.557 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.909 -15.927 2.201 1.00 0.00 H new ATOM 408 N LYS A 25 -4.497 -14.943 -2.803 1.00 0.00 N ATOM 409 CA LYS A 25 -5.857 -15.247 -3.294 1.00 0.00 C ATOM 410 C LYS A 25 -5.831 -16.053 -4.598 1.00 0.00 C ATOM 411 O LYS A 25 -6.612 -16.993 -4.752 1.00 0.00 O ATOM 412 CB LYS A 25 -6.666 -13.942 -3.462 1.00 0.00 C ATOM 413 CG LYS A 25 -7.500 -13.635 -2.205 1.00 0.00 C ATOM 414 CD LYS A 25 -8.845 -14.387 -2.254 1.00 0.00 C ATOM 415 CE LYS A 25 -9.380 -14.741 -0.857 1.00 0.00 C ATOM 416 NZ LYS A 25 -10.638 -14.022 -0.527 1.00 0.00 N ATOM 0 H LYS A 25 -4.299 -13.943 -2.767 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.349 -15.871 -2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.986 -13.113 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.325 -14.029 -4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.946 -13.927 -1.313 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.679 -12.562 -2.133 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.580 -13.774 -2.775 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.724 -15.302 -2.834 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.555 -15.815 -0.801 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.623 -14.501 -0.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.955 -14.297 0.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.469 -12.996 -0.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.372 -14.269 -1.221 1.00 0.00 H new ATOM 430 N LYS A 26 -4.923 -15.709 -5.519 1.00 0.00 N ATOM 431 CA LYS A 26 -4.680 -16.433 -6.782 1.00 0.00 C ATOM 432 C LYS A 26 -3.997 -17.800 -6.591 1.00 0.00 C ATOM 433 O LYS A 26 -4.142 -18.647 -7.475 1.00 0.00 O ATOM 434 CB LYS A 26 -3.833 -15.551 -7.722 1.00 0.00 C ATOM 435 CG LYS A 26 -4.659 -14.549 -8.552 1.00 0.00 C ATOM 436 CD LYS A 26 -5.251 -15.194 -9.816 1.00 0.00 C ATOM 437 CE LYS A 26 -5.901 -14.130 -10.711 1.00 0.00 C ATOM 438 NZ LYS A 26 -6.297 -14.688 -12.032 1.00 0.00 N ATOM 0 H LYS A 26 -4.317 -14.896 -5.407 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.657 -16.639 -7.219 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.103 -15.001 -7.128 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.272 -16.194 -8.400 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.466 -14.149 -7.938 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.027 -13.707 -8.837 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.467 -15.712 -10.368 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.991 -15.943 -9.536 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.779 -13.721 -10.211 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.205 -13.304 -10.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.732 -13.940 -12.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.455 -15.056 -12.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.981 -15.459 -11.892 1.00 0.00 H new ATOM 452 N LYS A 27 -3.281 -18.030 -5.479 1.00 0.00 N ATOM 453 CA LYS A 27 -2.550 -19.287 -5.201 1.00 0.00 C ATOM 454 C LYS A 27 -2.690 -19.791 -3.749 1.00 0.00 C ATOM 455 O LYS A 27 -3.753 -20.384 -3.452 1.00 0.00 O ATOM 456 CB LYS A 27 -1.095 -19.194 -5.713 1.00 0.00 C ATOM 457 CG LYS A 27 -0.255 -18.029 -5.147 1.00 0.00 C ATOM 458 CD LYS A 27 1.202 -18.458 -4.927 1.00 0.00 C ATOM 459 CE LYS A 27 1.980 -17.384 -4.159 1.00 0.00 C ATOM 460 NZ LYS A 27 3.286 -17.907 -3.669 1.00 0.00 N ATOM 461 OXT LYS A 27 -1.744 -19.672 -2.936 1.00 0.00 O ATOM 0 H LYS A 27 -3.189 -17.340 -4.733 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.035 -20.078 -5.773 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.587 -20.130 -5.479 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.117 -19.106 -6.799 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.289 -17.184 -5.834 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.685 -17.691 -4.204 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.229 -19.397 -4.374 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.680 -18.641 -5.889 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.150 -16.523 -4.806 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.386 -17.036 -3.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.789 -17.157 -3.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.121 -18.713 -3.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.862 -18.217 -4.478 1.00 0.00 H new TER 475 LYS A 27