USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 241 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 : X 1 LYS N :NH3+ 171:sc= -0.107 (180deg=-0.302) USER MOD Single : X 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 4 LYS NZ :NH3+ -171:sc=-0.00525 (180deg=-0.108) USER MOD Single : X 9 LYS NZ :NH3+ 158:sc= -0.0739 (180deg=-0.456) USER MOD Single : X 15 LYS NZ :NH3+ -169:sc= 0.835 (180deg=0.63) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 23 LYS NZ :NH3+ 165:sc= -0.018 (180deg=-0.268) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 8.239 -0.508 12.624 1.00 0.00 N ATOM 2 CA LYS X 1 7.657 -0.300 11.279 1.00 0.00 C ATOM 3 C LYS X 1 7.710 1.175 10.889 1.00 0.00 C ATOM 4 O LYS X 1 6.755 1.926 11.076 1.00 0.00 O ATOM 5 CB LYS X 1 6.214 -0.828 11.235 1.00 0.00 C ATOM 6 CG LYS X 1 5.341 -0.343 12.384 1.00 0.00 C ATOM 7 CD LYS X 1 3.935 -0.917 12.319 1.00 0.00 C ATOM 8 CE LYS X 1 3.937 -2.427 12.477 1.00 0.00 C ATOM 9 NZ LYS X 1 2.562 -2.985 12.439 1.00 0.00 N ATOM 0 H1 LYS X 1 8.057 -1.484 12.934 1.00 0.00 H new ATOM 0 H2 LYS X 1 9.265 -0.342 12.588 1.00 0.00 H new ATOM 0 H3 LYS X 1 7.804 0.155 13.297 1.00 0.00 H new ATOM 0 HA LYS X 1 8.249 -0.859 10.555 1.00 0.00 H new ATOM 0 HB2 LYS X 1 5.757 -0.527 10.293 1.00 0.00 H new ATOM 0 HB3 LYS X 1 6.236 -1.918 11.244 1.00 0.00 H new ATOM 0 HG2 LYS X 1 5.802 -0.622 13.331 1.00 0.00 H new ATOM 0 HG3 LYS X 1 5.288 0.746 12.364 1.00 0.00 H new ATOM 0 HD2 LYS X 1 3.323 -0.470 13.102 1.00 0.00 H new ATOM 0 HD3 LYS X 1 3.477 -0.651 11.366 1.00 0.00 H new ATOM 0 HE2 LYS X 1 4.534 -2.875 11.683 1.00 0.00 H new ATOM 0 HE3 LYS X 1 4.412 -2.693 13.421 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 2.603 -4.018 12.550 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 2.000 -2.576 13.213 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 2.118 -2.752 11.528 1.00 0.00 H new ATOM 25 N LYS X 2 8.843 1.584 10.343 1.00 0.00 N ATOM 26 CA LYS X 2 9.030 2.958 9.907 1.00 0.00 C ATOM 27 C LYS X 2 9.737 2.986 8.561 1.00 0.00 C ATOM 28 O LYS X 2 10.286 1.968 8.126 1.00 0.00 O ATOM 29 CB LYS X 2 9.839 3.744 10.945 1.00 0.00 C ATOM 30 CG LYS X 2 11.199 3.134 11.239 1.00 0.00 C ATOM 31 CD LYS X 2 11.940 3.904 12.321 1.00 0.00 C ATOM 32 CE LYS X 2 13.226 3.201 12.714 1.00 0.00 C ATOM 33 NZ LYS X 2 13.903 3.869 13.855 1.00 0.00 N ATOM 0 H LYS X 2 9.651 0.981 10.191 1.00 0.00 H new ATOM 0 HA LYS X 2 8.052 3.427 9.803 1.00 0.00 H new ATOM 0 HB2 LYS X 2 9.976 4.765 10.590 1.00 0.00 H new ATOM 0 HB3 LYS X 2 9.268 3.803 11.871 1.00 0.00 H new ATOM 0 HG2 LYS X 2 11.073 2.098 11.552 1.00 0.00 H new ATOM 0 HG3 LYS X 2 11.797 3.121 10.328 1.00 0.00 H new ATOM 0 HD2 LYS X 2 12.166 4.909 11.965 1.00 0.00 H new ATOM 0 HD3 LYS X 2 11.300 4.013 13.197 1.00 0.00 H new ATOM 0 HE2 LYS X 2 13.007 2.167 12.979 1.00 0.00 H new ATOM 0 HE3 LYS X 2 13.900 3.175 11.858 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 14.776 3.355 14.089 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 14.137 4.849 13.595 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 13.271 3.871 14.681 1.00 0.00 H new ATOM 47 N LEU X 3 9.701 4.141 7.908 1.00 0.00 N ATOM 48 CA LEU X 3 10.384 4.350 6.633 1.00 0.00 C ATOM 49 C LEU X 3 9.883 3.377 5.563 1.00 0.00 C ATOM 50 O LEU X 3 8.790 3.549 5.020 1.00 0.00 O ATOM 51 CB LEU X 3 11.903 4.226 6.806 1.00 0.00 C ATOM 52 CG LEU X 3 12.531 5.201 7.808 1.00 0.00 C ATOM 53 CD1 LEU X 3 14.007 4.885 8.000 1.00 0.00 C ATOM 54 CD2 LEU X 3 12.349 6.638 7.342 1.00 0.00 C ATOM 0 H LEU X 3 9.198 4.961 8.246 1.00 0.00 H new ATOM 0 HA LEU X 3 10.154 5.361 6.296 1.00 0.00 H new ATOM 0 HB2 LEU X 3 12.134 3.208 7.121 1.00 0.00 H new ATOM 0 HB3 LEU X 3 12.376 4.374 5.835 1.00 0.00 H new ATOM 0 HG LEU X 3 12.025 5.085 8.766 1.00 0.00 H new ATOM 0 HD11 LEU X 3 14.439 5.586 8.714 1.00 0.00 H new ATOM 0 HD12 LEU X 3 14.115 3.868 8.378 1.00 0.00 H new ATOM 0 HD13 LEU X 3 14.525 4.974 7.045 1.00 0.00 H new ATOM 0 HD21 LEU X 3 12.801 7.315 8.066 1.00 0.00 H new ATOM 0 HD22 LEU X 3 12.830 6.770 6.373 1.00 0.00 H new ATOM 0 HD23 LEU X 3 11.286 6.860 7.253 1.00 0.00 H new ATOM 66 N LYS X 4 10.661 2.334 5.292 1.00 0.00 N ATOM 67 CA LYS X 4 10.318 1.390 4.238 1.00 0.00 C ATOM 68 C LYS X 4 9.661 0.135 4.809 1.00 0.00 C ATOM 69 O LYS X 4 9.238 -0.751 4.064 1.00 0.00 O ATOM 70 CB LYS X 4 11.555 1.014 3.413 1.00 0.00 C ATOM 71 CG LYS X 4 12.631 0.298 4.204 1.00 0.00 C ATOM 72 CD LYS X 4 13.799 -0.092 3.312 1.00 0.00 C ATOM 73 CE LYS X 4 14.884 -0.820 4.090 1.00 0.00 C ATOM 74 NZ LYS X 4 15.518 0.047 5.118 1.00 0.00 N ATOM 0 H LYS X 4 11.528 2.123 5.785 1.00 0.00 H new ATOM 0 HA LYS X 4 9.600 1.881 3.581 1.00 0.00 H new ATOM 0 HB2 LYS X 4 11.246 0.379 2.583 1.00 0.00 H new ATOM 0 HB3 LYS X 4 11.979 1.920 2.980 1.00 0.00 H new ATOM 0 HG2 LYS X 4 12.984 0.942 5.009 1.00 0.00 H new ATOM 0 HG3 LYS X 4 12.212 -0.594 4.670 1.00 0.00 H new ATOM 0 HD2 LYS X 4 13.442 -0.729 2.503 1.00 0.00 H new ATOM 0 HD3 LYS X 4 14.219 0.802 2.852 1.00 0.00 H new ATOM 0 HE2 LYS X 4 14.455 -1.698 4.573 1.00 0.00 H new ATOM 0 HE3 LYS X 4 15.647 -1.177 3.398 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 16.348 -0.437 5.516 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 15.816 0.942 4.681 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 14.834 0.243 5.877 1.00 0.00 H new ATOM 88 N LEU X 5 9.551 0.062 6.132 1.00 0.00 N ATOM 89 CA LEU X 5 8.918 -1.083 6.773 1.00 0.00 C ATOM 90 C LEU X 5 7.404 -0.985 6.644 1.00 0.00 C ATOM 91 O LEU X 5 6.683 -1.942 6.910 1.00 0.00 O ATOM 92 CB LEU X 5 9.326 -1.174 8.245 1.00 0.00 C ATOM 93 CG LEU X 5 10.820 -1.396 8.496 1.00 0.00 C ATOM 94 CD1 LEU X 5 11.109 -1.438 9.989 1.00 0.00 C ATOM 95 CD2 LEU X 5 11.287 -2.678 7.826 1.00 0.00 C ATOM 0 H LEU X 5 9.889 0.777 6.776 1.00 0.00 H new ATOM 0 HA LEU X 5 9.254 -1.990 6.271 1.00 0.00 H new ATOM 0 HB2 LEU X 5 9.022 -0.255 8.747 1.00 0.00 H new ATOM 0 HB3 LEU X 5 8.771 -1.989 8.709 1.00 0.00 H new ATOM 0 HG LEU X 5 11.370 -0.561 8.063 1.00 0.00 H new ATOM 0 HD11 LEU X 5 12.176 -1.597 10.149 1.00 0.00 H new ATOM 0 HD12 LEU X 5 10.810 -0.494 10.444 1.00 0.00 H new ATOM 0 HD13 LEU X 5 10.549 -2.254 10.445 1.00 0.00 H new ATOM 0 HD21 LEU X 5 12.351 -2.820 8.015 1.00 0.00 H new ATOM 0 HD22 LEU X 5 10.731 -3.523 8.230 1.00 0.00 H new ATOM 0 HD23 LEU X 5 11.115 -2.611 6.752 1.00 0.00 H new ATOM 107 N ALA X 6 6.937 0.183 6.233 1.00 0.00 N ATOM 108 CA ALA X 6 5.523 0.385 5.960 1.00 0.00 C ATOM 109 C ALA X 6 5.305 0.556 4.464 1.00 0.00 C ATOM 110 O ALA X 6 4.233 0.963 4.017 1.00 0.00 O ATOM 111 CB ALA X 6 4.998 1.593 6.725 1.00 0.00 C ATOM 0 H ALA X 6 7.518 1.007 6.081 1.00 0.00 H new ATOM 0 HA ALA X 6 4.969 -0.492 6.295 1.00 0.00 H new ATOM 0 HB1 ALA X 6 3.938 1.729 6.508 1.00 0.00 H new ATOM 0 HB2 ALA X 6 5.132 1.433 7.795 1.00 0.00 H new ATOM 0 HB3 ALA X 6 5.547 2.484 6.420 1.00 0.00 H new ATOM 117 N LEU X 7 6.337 0.231 3.693 1.00 0.00 N ATOM 118 CA LEU X 7 6.296 0.395 2.247 1.00 0.00 C ATOM 119 C LEU X 7 6.160 -0.954 1.550 1.00 0.00 C ATOM 120 O LEU X 7 5.058 -1.385 1.226 1.00 0.00 O ATOM 121 CB LEU X 7 7.558 1.118 1.760 1.00 0.00 C ATOM 122 CG LEU X 7 7.664 1.298 0.244 1.00 0.00 C ATOM 123 CD1 LEU X 7 6.563 2.210 -0.267 1.00 0.00 C ATOM 124 CD2 LEU X 7 9.030 1.846 -0.131 1.00 0.00 C ATOM 0 H LEU X 7 7.215 -0.149 4.048 1.00 0.00 H new ATOM 0 HA LEU X 7 5.423 0.998 1.997 1.00 0.00 H new ATOM 0 HB2 LEU X 7 7.598 2.101 2.230 1.00 0.00 H new ATOM 0 HB3 LEU X 7 8.431 0.564 2.106 1.00 0.00 H new ATOM 0 HG LEU X 7 7.543 0.322 -0.227 1.00 0.00 H new ATOM 0 HD11 LEU X 7 6.657 2.324 -1.347 1.00 0.00 H new ATOM 0 HD12 LEU X 7 5.592 1.775 -0.031 1.00 0.00 H new ATOM 0 HD13 LEU X 7 6.649 3.186 0.210 1.00 0.00 H new ATOM 0 HD21 LEU X 7 9.089 1.968 -1.213 1.00 0.00 H new ATOM 0 HD22 LEU X 7 9.180 2.812 0.352 1.00 0.00 H new ATOM 0 HD23 LEU X 7 9.803 1.152 0.198 1.00 0.00 H new ATOM 136 N ALA X 8 7.286 -1.637 1.367 1.00 0.00 N ATOM 137 CA ALA X 8 7.312 -2.896 0.634 1.00 0.00 C ATOM 138 C ALA X 8 6.913 -4.063 1.527 1.00 0.00 C ATOM 139 O ALA X 8 6.900 -5.216 1.095 1.00 0.00 O ATOM 140 CB ALA X 8 8.694 -3.123 0.048 1.00 0.00 C ATOM 0 H ALA X 8 8.195 -1.337 1.718 1.00 0.00 H new ATOM 0 HA ALA X 8 6.586 -2.836 -0.177 1.00 0.00 H new ATOM 0 HB1 ALA X 8 8.707 -4.066 -0.499 1.00 0.00 H new ATOM 0 HB2 ALA X 8 8.940 -2.306 -0.631 1.00 0.00 H new ATOM 0 HB3 ALA X 8 9.429 -3.160 0.852 1.00 0.00 H new ATOM 146 N LYS X 9 6.576 -3.748 2.768 1.00 0.00 N ATOM 147 CA LYS X 9 6.210 -4.755 3.745 1.00 0.00 C ATOM 148 C LYS X 9 4.726 -4.634 4.084 1.00 0.00 C ATOM 149 O LYS X 9 4.241 -5.218 5.056 1.00 0.00 O ATOM 150 CB LYS X 9 7.066 -4.585 5.006 1.00 0.00 C ATOM 151 CG LYS X 9 7.107 -5.811 5.899 1.00 0.00 C ATOM 152 CD LYS X 9 7.925 -5.558 7.153 1.00 0.00 C ATOM 153 CE LYS X 9 8.193 -6.847 7.907 1.00 0.00 C ATOM 154 NZ LYS X 9 9.048 -7.772 7.119 1.00 0.00 N ATOM 0 H LYS X 9 6.549 -2.792 3.122 1.00 0.00 H new ATOM 0 HA LYS X 9 6.391 -5.746 3.330 1.00 0.00 H new ATOM 0 HB2 LYS X 9 8.084 -4.331 4.709 1.00 0.00 H new ATOM 0 HB3 LYS X 9 6.682 -3.743 5.581 1.00 0.00 H new ATOM 0 HG2 LYS X 9 6.092 -6.095 6.176 1.00 0.00 H new ATOM 0 HG3 LYS X 9 7.533 -6.650 5.348 1.00 0.00 H new ATOM 0 HD2 LYS X 9 8.871 -5.088 6.884 1.00 0.00 H new ATOM 0 HD3 LYS X 9 7.395 -4.859 7.800 1.00 0.00 H new ATOM 0 HE2 LYS X 9 8.679 -6.620 8.856 1.00 0.00 H new ATOM 0 HE3 LYS X 9 7.247 -7.335 8.142 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 9.514 -8.445 7.760 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 8.460 -8.293 6.438 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 9.770 -7.226 6.606 1.00 0.00 H new ATOM 168 N LEU X 10 4.005 -3.875 3.266 1.00 0.00 N ATOM 169 CA LEU X 10 2.597 -3.604 3.517 1.00 0.00 C ATOM 170 C LEU X 10 1.890 -3.165 2.237 1.00 0.00 C ATOM 171 O LEU X 10 0.864 -3.738 1.868 1.00 0.00 O ATOM 172 CB LEU X 10 2.463 -2.513 4.583 1.00 0.00 C ATOM 173 CG LEU X 10 1.028 -2.158 4.984 1.00 0.00 C ATOM 174 CD1 LEU X 10 0.330 -3.361 5.601 1.00 0.00 C ATOM 175 CD2 LEU X 10 1.021 -0.981 5.948 1.00 0.00 C ATOM 0 H LEU X 10 4.375 -3.437 2.422 1.00 0.00 H new ATOM 0 HA LEU X 10 2.127 -4.521 3.872 1.00 0.00 H new ATOM 0 HB2 LEU X 10 3.003 -2.832 5.475 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.954 -1.611 4.219 1.00 0.00 H new ATOM 0 HG LEU X 10 0.481 -1.871 4.086 1.00 0.00 H new ATOM 0 HD11 LEU X 10 -0.688 -3.088 5.879 1.00 0.00 H new ATOM 0 HD12 LEU X 10 0.302 -4.176 4.878 1.00 0.00 H new ATOM 0 HD13 LEU X 10 0.875 -3.682 6.489 1.00 0.00 H new ATOM 0 HD21 LEU X 10 -0.006 -0.742 6.223 1.00 0.00 H new ATOM 0 HD22 LEU X 10 1.585 -1.241 6.844 1.00 0.00 H new ATOM 0 HD23 LEU X 10 1.479 -0.116 5.469 1.00 0.00 H new ATOM 187 N ALA X 11 2.454 -2.169 1.557 1.00 0.00 N ATOM 188 CA ALA X 11 1.833 -1.574 0.372 1.00 0.00 C ATOM 189 C ALA X 11 0.454 -0.997 0.709 1.00 0.00 C ATOM 190 O ALA X 11 -0.583 -1.538 0.311 1.00 0.00 O ATOM 191 CB ALA X 11 1.739 -2.588 -0.763 1.00 0.00 C ATOM 0 H ALA X 11 3.350 -1.752 1.809 1.00 0.00 H new ATOM 0 HA ALA X 11 2.467 -0.754 0.036 1.00 0.00 H new ATOM 0 HB1 ALA X 11 1.274 -2.120 -1.631 1.00 0.00 H new ATOM 0 HB2 ALA X 11 2.739 -2.931 -1.028 1.00 0.00 H new ATOM 0 HB3 ALA X 11 1.137 -3.438 -0.443 1.00 0.00 H new ATOM 197 N PRO X 12 0.435 0.123 1.448 1.00 0.00 N ATOM 198 CA PRO X 12 -0.802 0.753 1.922 1.00 0.00 C ATOM 199 C PRO X 12 -1.608 1.378 0.790 1.00 0.00 C ATOM 200 O PRO X 12 -2.818 1.561 0.904 1.00 0.00 O ATOM 201 CB PRO X 12 -0.317 1.839 2.893 1.00 0.00 C ATOM 202 CG PRO X 12 1.128 1.552 3.126 1.00 0.00 C ATOM 203 CD PRO X 12 1.619 0.875 1.882 1.00 0.00 C ATOM 0 HA PRO X 12 -1.470 0.024 2.381 1.00 0.00 H new ATOM 0 HB2 PRO X 12 -0.456 2.834 2.470 1.00 0.00 H new ATOM 0 HB3 PRO X 12 -0.878 1.809 3.827 1.00 0.00 H new ATOM 0 HG2 PRO X 12 1.683 2.471 3.315 1.00 0.00 H new ATOM 0 HG3 PRO X 12 1.263 0.912 3.998 1.00 0.00 H new ATOM 0 HD2 PRO X 12 1.943 1.593 1.129 1.00 0.00 H new ATOM 0 HD3 PRO X 12 2.466 0.219 2.083 1.00 0.00 H new ATOM 211 N LEU X 13 -0.931 1.677 -0.314 1.00 0.00 N ATOM 212 CA LEU X 13 -1.581 2.273 -1.477 1.00 0.00 C ATOM 213 C LEU X 13 -2.412 1.230 -2.223 1.00 0.00 C ATOM 214 O LEU X 13 -3.061 1.532 -3.225 1.00 0.00 O ATOM 215 CB LEU X 13 -0.552 2.917 -2.424 1.00 0.00 C ATOM 216 CG LEU X 13 0.392 1.957 -3.167 1.00 0.00 C ATOM 217 CD1 LEU X 13 1.117 2.700 -4.281 1.00 0.00 C ATOM 218 CD2 LEU X 13 1.407 1.332 -2.220 1.00 0.00 C ATOM 0 H LEU X 13 0.070 1.516 -0.428 1.00 0.00 H new ATOM 0 HA LEU X 13 -2.247 3.059 -1.119 1.00 0.00 H new ATOM 0 HB2 LEU X 13 -1.092 3.506 -3.165 1.00 0.00 H new ATOM 0 HB3 LEU X 13 0.055 3.613 -1.845 1.00 0.00 H new ATOM 0 HG LEU X 13 -0.212 1.156 -3.594 1.00 0.00 H new ATOM 0 HD11 LEU X 13 1.784 2.013 -4.802 1.00 0.00 H new ATOM 0 HD12 LEU X 13 0.388 3.102 -4.984 1.00 0.00 H new ATOM 0 HD13 LEU X 13 1.699 3.517 -3.855 1.00 0.00 H new ATOM 0 HD21 LEU X 13 2.058 0.659 -2.777 1.00 0.00 H new ATOM 0 HD22 LEU X 13 2.006 2.117 -1.759 1.00 0.00 H new ATOM 0 HD23 LEU X 13 0.884 0.772 -1.445 1.00 0.00 H new ATOM 230 N TRP X 14 -2.387 0.000 -1.727 1.00 0.00 N ATOM 231 CA TRP X 14 -3.199 -1.064 -2.288 1.00 0.00 C ATOM 232 C TRP X 14 -4.135 -1.636 -1.230 1.00 0.00 C ATOM 233 O TRP X 14 -5.353 -1.612 -1.393 1.00 0.00 O ATOM 234 CB TRP X 14 -2.310 -2.179 -2.857 1.00 0.00 C ATOM 235 CG TRP X 14 -3.082 -3.329 -3.439 1.00 0.00 C ATOM 236 CD1 TRP X 14 -3.503 -4.452 -2.783 1.00 0.00 C ATOM 237 CD2 TRP X 14 -3.524 -3.470 -4.793 1.00 0.00 C ATOM 238 NE1 TRP X 14 -4.178 -5.278 -3.646 1.00 0.00 N ATOM 239 CE2 TRP X 14 -4.205 -4.696 -4.883 1.00 0.00 C ATOM 240 CE3 TRP X 14 -3.412 -2.677 -5.935 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -4.772 -5.150 -6.072 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -3.975 -3.127 -7.115 1.00 0.00 C ATOM 243 CH2 TRP X 14 -4.646 -4.352 -7.174 1.00 0.00 C ATOM 0 H TRP X 14 -1.810 -0.283 -0.935 1.00 0.00 H new ATOM 0 HA TRP X 14 -3.797 -0.644 -3.097 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -1.664 -1.759 -3.628 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -1.660 -2.553 -2.066 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -3.330 -4.659 -1.737 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -4.592 -6.178 -3.404 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -2.895 -1.729 -5.898 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -5.291 -6.096 -6.121 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -3.895 -2.522 -8.006 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -5.074 -4.675 -8.111 1.00 0.00 H new ATOM 254 N LYS X 15 -3.553 -2.120 -0.134 1.00 0.00 N ATOM 255 CA LYS X 15 -4.300 -2.873 0.876 1.00 0.00 C ATOM 256 C LYS X 15 -5.458 -2.076 1.469 1.00 0.00 C ATOM 257 O LYS X 15 -6.560 -2.600 1.627 1.00 0.00 O ATOM 258 CB LYS X 15 -3.377 -3.320 2.013 1.00 0.00 C ATOM 259 CG LYS X 15 -2.179 -4.140 1.565 1.00 0.00 C ATOM 260 CD LYS X 15 -2.585 -5.340 0.723 1.00 0.00 C ATOM 261 CE LYS X 15 -1.410 -6.278 0.499 1.00 0.00 C ATOM 262 NZ LYS X 15 -0.217 -5.570 -0.037 1.00 0.00 N ATOM 0 H LYS X 15 -2.562 -2.004 0.079 1.00 0.00 H new ATOM 0 HA LYS X 15 -4.712 -3.741 0.361 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -3.020 -2.437 2.543 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -3.957 -3.906 2.726 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -1.503 -3.507 0.990 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -1.628 -4.483 2.441 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -3.394 -5.878 1.218 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -2.970 -4.999 -0.238 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -1.150 -6.762 1.440 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -1.704 -7.066 -0.194 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 0.490 -6.267 -0.348 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -0.498 -4.978 -0.845 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 0.193 -4.969 0.706 1.00 0.00 H new ATOM 276 N ALA X 16 -5.216 -0.818 1.797 1.00 0.00 N ATOM 277 CA ALA X 16 -6.214 -0.027 2.497 1.00 0.00 C ATOM 278 C ALA X 16 -6.295 1.388 1.947 1.00 0.00 C ATOM 279 O ALA X 16 -6.254 2.366 2.696 1.00 0.00 O ATOM 280 CB ALA X 16 -5.915 -0.014 3.988 1.00 0.00 C ATOM 0 H ALA X 16 -4.346 -0.326 1.592 1.00 0.00 H new ATOM 0 HA ALA X 16 -7.188 -0.490 2.336 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -6.668 0.581 4.505 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -5.933 -1.034 4.372 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -4.930 0.420 4.158 1.00 0.00 H new ATOM 286 N LEU X 17 -6.409 1.494 0.636 1.00 0.00 N ATOM 287 CA LEU X 17 -6.617 2.780 0.006 1.00 0.00 C ATOM 288 C LEU X 17 -8.028 2.831 -0.556 1.00 0.00 C ATOM 289 O LEU X 17 -8.936 3.391 0.059 1.00 0.00 O ATOM 290 CB LEU X 17 -5.587 3.021 -1.099 1.00 0.00 C ATOM 291 CG LEU X 17 -5.642 4.407 -1.743 1.00 0.00 C ATOM 292 CD1 LEU X 17 -5.310 5.487 -0.723 1.00 0.00 C ATOM 293 CD2 LEU X 17 -4.693 4.481 -2.930 1.00 0.00 C ATOM 0 H LEU X 17 -6.361 0.706 -0.010 1.00 0.00 H new ATOM 0 HA LEU X 17 -6.491 3.568 0.748 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.590 2.869 -0.685 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -5.728 2.270 -1.876 1.00 0.00 H new ATOM 0 HG LEU X 17 -6.657 4.578 -2.103 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -5.355 6.465 -1.201 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -6.030 5.449 0.094 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.307 5.321 -0.330 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -4.745 5.474 -3.376 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.674 4.287 -2.594 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.979 3.735 -3.671 1.00 0.00 H new ATOM 305 N ALA X 18 -8.221 2.181 -1.695 1.00 0.00 N ATOM 306 CA ALA X 18 -9.525 2.134 -2.324 1.00 0.00 C ATOM 307 C ALA X 18 -10.450 1.187 -1.572 1.00 0.00 C ATOM 308 O ALA X 18 -11.667 1.324 -1.629 1.00 0.00 O ATOM 309 CB ALA X 18 -9.402 1.716 -3.783 1.00 0.00 C ATOM 0 H ALA X 18 -7.489 1.680 -2.199 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.957 3.134 -2.289 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -10.392 1.687 -4.238 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -8.779 2.434 -4.316 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -8.947 0.727 -3.841 1.00 0.00 H new ATOM 315 N LEU X 19 -9.867 0.249 -0.832 1.00 0.00 N ATOM 316 CA LEU X 19 -10.649 -0.747 -0.104 1.00 0.00 C ATOM 317 C LEU X 19 -11.261 -0.146 1.158 1.00 0.00 C ATOM 318 O LEU X 19 -12.060 -0.785 1.839 1.00 0.00 O ATOM 319 CB LEU X 19 -9.788 -1.965 0.255 1.00 0.00 C ATOM 320 CG LEU X 19 -9.451 -2.915 -0.907 1.00 0.00 C ATOM 321 CD1 LEU X 19 -10.717 -3.343 -1.634 1.00 0.00 C ATOM 322 CD2 LEU X 19 -8.465 -2.275 -1.877 1.00 0.00 C ATOM 0 H LEU X 19 -8.857 0.157 -0.720 1.00 0.00 H new ATOM 0 HA LEU X 19 -11.457 -1.075 -0.758 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -8.854 -1.610 0.691 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -10.304 -2.535 1.027 1.00 0.00 H new ATOM 0 HG LEU X 19 -8.977 -3.802 -0.486 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -10.457 -4.015 -2.452 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -11.380 -3.858 -0.938 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -11.222 -2.464 -2.033 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -8.247 -2.971 -2.687 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -8.899 -1.364 -2.289 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.543 -2.031 -1.350 1.00 0.00 H new ATOM 334 N LYS X 20 -10.879 1.082 1.473 1.00 0.00 N ATOM 335 CA LYS X 20 -11.445 1.773 2.619 1.00 0.00 C ATOM 336 C LYS X 20 -12.440 2.839 2.172 1.00 0.00 C ATOM 337 O LYS X 20 -13.468 3.049 2.811 1.00 0.00 O ATOM 338 CB LYS X 20 -10.341 2.402 3.476 1.00 0.00 C ATOM 339 CG LYS X 20 -9.482 1.379 4.206 1.00 0.00 C ATOM 340 CD LYS X 20 -10.328 0.471 5.086 1.00 0.00 C ATOM 341 CE LYS X 20 -9.476 -0.542 5.834 1.00 0.00 C ATOM 342 NZ LYS X 20 -10.312 -1.495 6.610 1.00 0.00 N ATOM 0 H LYS X 20 -10.183 1.617 0.954 1.00 0.00 H new ATOM 0 HA LYS X 20 -11.975 1.038 3.225 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -9.702 3.013 2.839 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -10.796 3.071 4.207 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -8.934 0.778 3.481 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -8.741 1.894 4.818 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -10.887 1.075 5.801 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -11.060 -0.053 4.471 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -8.859 -1.093 5.125 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -8.797 -0.020 6.509 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -9.697 -2.171 7.107 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -10.883 -0.971 7.304 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -10.942 -2.011 5.963 1.00 0.00 H new ATOM 356 N LEU X 21 -12.133 3.505 1.067 1.00 0.00 N ATOM 357 CA LEU X 21 -12.998 4.563 0.560 1.00 0.00 C ATOM 358 C LEU X 21 -14.106 3.995 -0.322 1.00 0.00 C ATOM 359 O LEU X 21 -15.234 4.485 -0.310 1.00 0.00 O ATOM 360 CB LEU X 21 -12.193 5.611 -0.216 1.00 0.00 C ATOM 361 CG LEU X 21 -11.462 6.658 0.640 1.00 0.00 C ATOM 362 CD1 LEU X 21 -10.345 6.029 1.459 1.00 0.00 C ATOM 363 CD2 LEU X 21 -10.915 7.775 -0.240 1.00 0.00 C ATOM 0 H LEU X 21 -11.298 3.334 0.507 1.00 0.00 H new ATOM 0 HA LEU X 21 -13.457 5.048 1.422 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -11.457 5.094 -0.832 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -12.868 6.131 -0.895 1.00 0.00 H new ATOM 0 HG LEU X 21 -12.185 7.081 1.338 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -9.850 6.799 2.052 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -10.763 5.272 2.123 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -9.620 5.565 0.790 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -10.400 8.508 0.381 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -10.215 7.358 -0.964 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -11.737 8.259 -0.767 1.00 0.00 H new ATOM 375 N LYS X 22 -13.785 2.957 -1.082 1.00 0.00 N ATOM 376 CA LYS X 22 -14.758 2.335 -1.976 1.00 0.00 C ATOM 377 C LYS X 22 -15.216 1.005 -1.389 1.00 0.00 C ATOM 378 O LYS X 22 -15.905 0.225 -2.049 1.00 0.00 O ATOM 379 CB LYS X 22 -14.152 2.110 -3.369 1.00 0.00 C ATOM 380 CG LYS X 22 -13.321 3.278 -3.882 1.00 0.00 C ATOM 381 CD LYS X 22 -14.131 4.561 -3.977 1.00 0.00 C ATOM 382 CE LYS X 22 -13.245 5.741 -4.350 1.00 0.00 C ATOM 383 NZ LYS X 22 -14.001 7.017 -4.385 1.00 0.00 N ATOM 0 H LYS X 22 -12.860 2.527 -1.099 1.00 0.00 H new ATOM 0 HA LYS X 22 -15.614 3.003 -2.077 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -13.527 1.218 -3.341 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -14.958 1.913 -4.076 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -12.470 3.436 -3.219 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -12.918 3.031 -4.864 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -14.918 4.444 -4.722 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -14.621 4.757 -3.023 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -12.429 5.823 -3.631 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -12.793 5.561 -5.326 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -13.359 7.794 -4.643 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -14.764 6.949 -5.089 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -14.411 7.204 -3.448 1.00 0.00 H new ATOM 397 N LYS X 23 -14.821 0.772 -0.135 1.00 0.00 N ATOM 398 CA LYS X 23 -15.119 -0.467 0.588 1.00 0.00 C ATOM 399 C LYS X 23 -14.397 -1.666 -0.031 1.00 0.00 C ATOM 400 O LYS X 23 -13.754 -1.551 -1.077 1.00 0.00 O ATOM 401 CB LYS X 23 -16.626 -0.737 0.644 1.00 0.00 C ATOM 402 CG LYS X 23 -17.430 0.356 1.324 1.00 0.00 C ATOM 403 CD LYS X 23 -18.876 -0.065 1.512 1.00 0.00 C ATOM 404 CE LYS X 23 -19.721 1.063 2.078 1.00 0.00 C ATOM 405 NZ LYS X 23 -19.820 2.208 1.138 1.00 0.00 N ATOM 0 H LYS X 23 -14.281 1.443 0.411 1.00 0.00 H new ATOM 0 HA LYS X 23 -14.754 -0.332 1.606 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -16.998 -0.867 -0.372 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -16.796 -1.677 1.169 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -16.987 0.588 2.292 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -17.388 1.267 0.727 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -19.289 -0.384 0.555 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -18.921 -0.924 2.181 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -20.720 0.690 2.302 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -19.289 1.403 3.019 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -20.593 2.836 1.437 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -18.924 2.736 1.139 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -20.012 1.854 0.179 1.00 0.00 H new ATOM 419 N ALA X 24 -14.510 -2.814 0.625 1.00 0.00 N ATOM 420 CA ALA X 24 -13.850 -4.025 0.167 1.00 0.00 C ATOM 421 C ALA X 24 -14.722 -4.757 -0.839 1.00 0.00 C ATOM 422 O ALA X 24 -14.386 -4.746 -2.040 1.00 0.00 O ATOM 423 CB ALA X 24 -13.518 -4.927 1.346 1.00 0.00 C ATOM 424 OXT ALA X 24 -15.767 -5.312 -0.433 1.00 0.00 O ATOM 0 H ALA X 24 -15.055 -2.930 1.479 1.00 0.00 H new ATOM 0 HA ALA X 24 -12.918 -3.747 -0.326 1.00 0.00 H new ATOM 0 HB1 ALA X 24 -13.024 -5.830 0.986 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -12.855 -4.400 2.032 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -14.437 -5.199 1.866 1.00 0.00 H new TER 430 ALA X 24