USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 161 hydrogens (2 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 ILE N :NH3+ 169:sc= -0.294 (180deg=-0.75) USER MOD Single : A 14 LYS NZ :NH3+ -166:sc= -0.232 (180deg=-0.737) USER MOD Single : A 15 ASN : amide:sc= -0.254 K(o=-0.25,f=-0.76) USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= -0.0702 (180deg=-0.565) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.210 -3.470 0.789 1.00 0.00 N ATOM 2 CA ILE A 1 -4.371 -3.315 -0.434 1.00 0.00 C ATOM 3 C ILE A 1 -3.439 -2.113 -0.274 1.00 0.00 C ATOM 4 O ILE A 1 -2.223 -2.242 -0.413 1.00 0.00 O ATOM 5 CB ILE A 1 -5.283 -3.148 -1.676 1.00 0.00 C ATOM 6 CG1 ILE A 1 -4.513 -2.453 -2.832 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.543 -2.340 -1.316 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.770 -0.938 -2.833 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.964 -4.163 0.607 1.00 0.00 H new ATOM 0 H2 ILE A 1 -4.617 -3.802 1.577 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.634 -2.554 1.037 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.760 -4.207 -0.573 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.588 -4.140 -2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.445 -2.644 -2.729 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -4.822 -2.878 -3.787 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.171 -2.233 -2.200 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.099 -2.861 -0.537 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.252 -1.353 -0.956 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.219 -0.476 -3.652 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.836 -0.750 -2.961 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.437 -0.512 -1.886 1.00 0.00 H new ATOM 22 N PHE A 2 -3.999 -0.940 0.003 1.00 0.00 N ATOM 23 CA PHE A 2 -3.173 0.249 0.151 1.00 0.00 C ATOM 24 C PHE A 2 -2.314 0.148 1.409 1.00 0.00 C ATOM 25 O PHE A 2 -1.397 0.944 1.619 1.00 0.00 O ATOM 26 CB PHE A 2 -4.041 1.510 0.178 1.00 0.00 C ATOM 27 CG PHE A 2 -4.640 1.691 1.545 1.00 0.00 C ATOM 28 CD1 PHE A 2 -3.922 2.366 2.531 1.00 0.00 C ATOM 29 CD2 PHE A 2 -5.916 1.200 1.815 1.00 0.00 C ATOM 30 CE1 PHE A 2 -4.477 2.546 3.802 1.00 0.00 C ATOM 31 CE2 PHE A 2 -6.478 1.378 3.087 1.00 0.00 C ATOM 32 CZ PHE A 2 -5.758 2.054 4.079 1.00 0.00 C ATOM 0 H PHE A 2 -5.000 -0.789 0.127 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.508 0.318 -0.710 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.440 2.381 -0.083 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -4.832 1.433 -0.568 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -2.936 2.750 2.313 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -6.471 0.683 1.046 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -3.919 3.063 4.568 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -7.465 0.994 3.301 1.00 0.00 H new ATOM 0 HZ PHE A 2 -6.191 2.196 5.058 1.00 0.00 H new ATOM 42 N GLY A 3 -2.604 -0.856 2.220 1.00 0.00 N ATOM 43 CA GLY A 3 -1.853 -1.089 3.444 1.00 0.00 C ATOM 44 C GLY A 3 -0.473 -1.625 3.109 1.00 0.00 C ATOM 45 O GLY A 3 0.336 -1.907 3.992 1.00 0.00 O ATOM 0 H GLY A 3 -3.356 -1.525 2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.765 -0.161 4.009 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.385 -1.799 4.078 1.00 0.00 H new ATOM 49 N ALA A 4 -0.218 -1.773 1.821 1.00 0.00 N ATOM 50 CA ALA A 4 1.062 -2.277 1.354 1.00 0.00 C ATOM 51 C ALA A 4 1.694 -1.280 0.396 1.00 0.00 C ATOM 52 O ALA A 4 2.892 -1.341 0.126 1.00 0.00 O ATOM 53 CB ALA A 4 0.864 -3.613 0.636 1.00 0.00 C ATOM 0 H ALA A 4 -0.881 -1.551 1.079 1.00 0.00 H new ATOM 0 HA ALA A 4 1.718 -2.420 2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.828 -3.985 0.288 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.423 -4.334 1.324 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.200 -3.473 -0.217 1.00 0.00 H new ATOM 59 N ILE A 5 0.875 -0.375 -0.128 1.00 0.00 N ATOM 60 CA ILE A 5 1.353 0.617 -1.072 1.00 0.00 C ATOM 61 C ILE A 5 1.788 1.905 -0.370 1.00 0.00 C ATOM 62 O ILE A 5 2.852 2.443 -0.675 1.00 0.00 O ATOM 63 CB ILE A 5 0.263 0.912 -2.114 1.00 0.00 C ATOM 64 CG1 ILE A 5 -0.760 1.907 -1.548 1.00 0.00 C ATOM 65 CG2 ILE A 5 -0.452 -0.393 -2.481 1.00 0.00 C ATOM 66 CD1 ILE A 5 -1.962 2.015 -2.493 1.00 0.00 C ATOM 0 H ILE A 5 -0.120 -0.311 0.087 1.00 0.00 H new ATOM 0 HA ILE A 5 2.231 0.210 -1.574 1.00 0.00 H new ATOM 0 HB ILE A 5 0.728 1.346 -3.000 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.090 1.581 -0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.297 2.886 -1.422 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.226 -0.188 -3.220 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.268 -1.098 -2.896 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.907 -0.822 -1.588 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -2.683 2.723 -2.085 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.626 2.362 -3.470 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.432 1.037 -2.597 1.00 0.00 H new ATOM 78 N LEU A 6 0.963 2.408 0.555 1.00 0.00 N ATOM 79 CA LEU A 6 1.302 3.651 1.255 1.00 0.00 C ATOM 80 C LEU A 6 2.412 3.438 2.279 1.00 0.00 C ATOM 81 O LEU A 6 3.376 4.199 2.303 1.00 0.00 O ATOM 82 CB LEU A 6 0.069 4.261 1.948 1.00 0.00 C ATOM 83 CG LEU A 6 -1.041 4.501 0.920 1.00 0.00 C ATOM 84 CD1 LEU A 6 -2.257 5.119 1.615 1.00 0.00 C ATOM 85 CD2 LEU A 6 -0.542 5.462 -0.164 1.00 0.00 C ATOM 0 H LEU A 6 0.077 1.986 0.831 1.00 0.00 H new ATOM 0 HA LEU A 6 1.660 4.347 0.497 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.287 3.592 2.731 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.340 5.200 2.430 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.319 3.550 0.466 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.047 5.290 0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.619 4.440 2.387 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.973 6.068 2.070 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.334 5.630 -0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.261 6.411 0.292 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.325 5.029 -0.663 1.00 0.00 H new ATOM 97 N PRO A 7 2.308 2.446 3.131 1.00 0.00 N ATOM 98 CA PRO A 7 3.346 2.186 4.179 1.00 0.00 C ATOM 99 C PRO A 7 4.708 1.833 3.585 1.00 0.00 C ATOM 100 O PRO A 7 5.736 2.330 4.043 1.00 0.00 O ATOM 101 CB PRO A 7 2.779 1.013 4.993 1.00 0.00 C ATOM 102 CG PRO A 7 1.327 0.960 4.651 1.00 0.00 C ATOM 103 CD PRO A 7 1.212 1.470 3.216 1.00 0.00 C ATOM 0 HA PRO A 7 3.530 3.074 4.783 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.278 0.079 4.736 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.926 1.169 6.062 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.943 -0.057 4.735 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.743 1.578 5.333 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.329 0.666 2.490 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.243 1.932 3.027 1.00 0.00 H new ATOM 111 N LEU A 8 4.717 0.970 2.578 1.00 0.00 N ATOM 112 CA LEU A 8 5.974 0.570 1.956 1.00 0.00 C ATOM 113 C LEU A 8 6.699 1.783 1.383 1.00 0.00 C ATOM 114 O LEU A 8 7.892 1.973 1.623 1.00 0.00 O ATOM 115 CB LEU A 8 5.717 -0.442 0.838 1.00 0.00 C ATOM 116 CG LEU A 8 5.643 -1.862 1.418 1.00 0.00 C ATOM 117 CD1 LEU A 8 7.029 -2.277 1.906 1.00 0.00 C ATOM 118 CD2 LEU A 8 4.667 -1.901 2.602 1.00 0.00 C ATOM 0 H LEU A 8 3.883 0.539 2.179 1.00 0.00 H new ATOM 0 HA LEU A 8 6.598 0.110 2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.785 -0.201 0.326 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.513 -0.385 0.095 1.00 0.00 H new ATOM 0 HG LEU A 8 5.295 -2.544 0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.983 -3.285 2.319 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.729 -2.259 1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.366 -1.584 2.677 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.623 -2.913 3.004 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.009 -1.216 3.378 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.675 -1.601 2.265 1.00 0.00 H new ATOM 130 N ALA A 9 5.976 2.599 0.627 1.00 0.00 N ATOM 131 CA ALA A 9 6.571 3.789 0.029 1.00 0.00 C ATOM 132 C ALA A 9 6.956 4.793 1.112 1.00 0.00 C ATOM 133 O ALA A 9 7.855 5.617 0.924 1.00 0.00 O ATOM 134 CB ALA A 9 5.584 4.441 -0.941 1.00 0.00 C ATOM 0 H ALA A 9 4.988 2.462 0.414 1.00 0.00 H new ATOM 0 HA ALA A 9 7.467 3.489 -0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.039 5.328 -1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.329 3.734 -1.731 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.680 4.726 -0.403 1.00 0.00 H new ATOM 140 N LEU A 10 6.268 4.717 2.243 1.00 0.00 N ATOM 141 CA LEU A 10 6.536 5.620 3.358 1.00 0.00 C ATOM 142 C LEU A 10 7.917 5.336 3.921 1.00 0.00 C ATOM 143 O LEU A 10 8.754 6.230 4.046 1.00 0.00 O ATOM 144 CB LEU A 10 5.481 5.432 4.462 1.00 0.00 C ATOM 145 CG LEU A 10 4.769 6.764 4.751 1.00 0.00 C ATOM 146 CD1 LEU A 10 5.793 7.830 5.155 1.00 0.00 C ATOM 147 CD2 LEU A 10 4.017 7.237 3.498 1.00 0.00 C ATOM 0 H LEU A 10 5.522 4.042 2.414 1.00 0.00 H new ATOM 0 HA LEU A 10 6.491 6.648 2.998 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.753 4.682 4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.957 5.061 5.370 1.00 0.00 H new ATOM 0 HG LEU A 10 4.062 6.613 5.567 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.279 8.770 5.358 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.322 7.505 6.051 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.507 7.974 4.344 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.515 8.181 3.710 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.724 7.377 2.681 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.277 6.489 3.213 1.00 0.00 H new ATOM 159 N GLY A 11 8.153 4.077 4.256 1.00 0.00 N ATOM 160 CA GLY A 11 9.435 3.676 4.801 1.00 0.00 C ATOM 161 C GLY A 11 10.531 3.852 3.772 1.00 0.00 C ATOM 162 O GLY A 11 11.629 4.289 4.107 1.00 0.00 O ATOM 0 H GLY A 11 7.476 3.321 4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.661 4.270 5.686 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.391 2.634 5.119 1.00 0.00 H new ATOM 166 N ALA A 12 10.238 3.529 2.520 1.00 0.00 N ATOM 167 CA ALA A 12 11.234 3.689 1.473 1.00 0.00 C ATOM 168 C ALA A 12 11.798 5.097 1.550 1.00 0.00 C ATOM 169 O ALA A 12 13.008 5.306 1.495 1.00 0.00 O ATOM 170 CB ALA A 12 10.606 3.459 0.099 1.00 0.00 C ATOM 0 H ALA A 12 9.338 3.162 2.210 1.00 0.00 H new ATOM 0 HA ALA A 12 12.030 2.957 1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 12 11.365 3.583 -0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.199 2.449 0.049 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.805 4.181 -0.061 1.00 0.00 H new ATOM 176 N LEU A 13 10.904 6.064 1.707 1.00 0.00 N ATOM 177 CA LEU A 13 11.321 7.453 1.820 1.00 0.00 C ATOM 178 C LEU A 13 12.321 7.599 2.956 1.00 0.00 C ATOM 179 O LEU A 13 13.335 8.282 2.816 1.00 0.00 O ATOM 180 CB LEU A 13 10.111 8.356 2.078 1.00 0.00 C ATOM 181 CG LEU A 13 10.576 9.782 2.401 1.00 0.00 C ATOM 182 CD1 LEU A 13 11.452 10.319 1.262 1.00 0.00 C ATOM 183 CD2 LEU A 13 9.353 10.692 2.574 1.00 0.00 C ATOM 0 H LEU A 13 9.896 5.914 1.758 1.00 0.00 H new ATOM 0 HA LEU A 13 11.789 7.754 0.883 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.462 8.366 1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.523 7.961 2.906 1.00 0.00 H new ATOM 0 HG LEU A 13 11.157 9.767 3.323 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.778 11.332 1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.324 9.677 1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.878 10.331 0.336 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.683 11.705 2.804 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.772 10.700 1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.734 10.318 3.390 1.00 0.00 H new ATOM 195 N LYS A 14 12.045 6.942 4.080 1.00 0.00 N ATOM 196 CA LYS A 14 12.951 7.020 5.214 1.00 0.00 C ATOM 197 C LYS A 14 14.280 6.365 4.857 1.00 0.00 C ATOM 198 O LYS A 14 15.318 6.679 5.440 1.00 0.00 O ATOM 199 CB LYS A 14 12.329 6.335 6.436 1.00 0.00 C ATOM 200 CG LYS A 14 11.394 7.315 7.156 1.00 0.00 C ATOM 201 CD LYS A 14 10.111 7.510 6.334 1.00 0.00 C ATOM 202 CE LYS A 14 9.254 8.623 6.946 1.00 0.00 C ATOM 203 NZ LYS A 14 9.472 8.676 8.417 1.00 0.00 N1+ ATOM 0 H LYS A 14 11.218 6.362 4.226 1.00 0.00 H new ATOM 0 HA LYS A 14 13.128 8.067 5.458 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.775 5.449 6.126 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.113 5.999 7.115 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.147 6.935 8.147 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.895 8.273 7.298 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.365 7.761 5.304 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.544 6.579 6.305 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.512 9.582 6.496 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.201 8.443 6.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.730 9.256 8.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.436 7.713 8.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.403 9.096 8.615 1.00 0.00 H new ATOM 217 N ASN A 15 14.238 5.463 3.885 1.00 0.00 N ATOM 218 CA ASN A 15 15.435 4.764 3.436 1.00 0.00 C ATOM 219 C ASN A 15 16.220 5.640 2.473 1.00 0.00 C ATOM 220 O ASN A 15 17.367 5.340 2.142 1.00 0.00 O ATOM 221 CB ASN A 15 15.037 3.467 2.728 1.00 0.00 C ATOM 222 CG ASN A 15 16.274 2.710 2.248 1.00 0.00 C ATOM 223 OD1 ASN A 15 17.284 2.651 2.953 1.00 0.00 O ATOM 224 ND2 ASN A 15 16.262 2.128 1.082 1.00 0.00 N ATOM 0 H ASN A 15 13.386 5.198 3.391 1.00 0.00 H new ATOM 0 HA ASN A 15 16.056 4.535 4.302 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.461 2.838 3.407 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.392 3.694 1.879 1.00 0.00 H new ATOM 0 HD21 ASN A 15 17.087 1.625 0.754 1.00 0.00 H new ATOM 0 HD22 ASN A 15 15.428 2.175 0.497 1.00 0.00 H new ATOM 231 N LEU A 16 15.590 6.715 2.014 1.00 0.00 N ATOM 232 CA LEU A 16 16.235 7.618 1.071 1.00 0.00 C ATOM 233 C LEU A 16 16.757 8.874 1.765 1.00 0.00 C ATOM 234 O LEU A 16 17.720 9.490 1.305 1.00 0.00 O ATOM 235 CB LEU A 16 15.246 8.009 -0.028 1.00 0.00 C ATOM 236 CG LEU A 16 15.433 7.095 -1.246 1.00 0.00 C ATOM 237 CD1 LEU A 16 14.909 5.695 -0.928 1.00 0.00 C ATOM 238 CD2 LEU A 16 14.663 7.659 -2.446 1.00 0.00 C ATOM 0 H LEU A 16 14.641 6.981 2.277 1.00 0.00 H new ATOM 0 HA LEU A 16 17.087 7.096 0.634 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.225 7.929 0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.400 9.049 -0.315 1.00 0.00 H new ATOM 0 HG LEU A 16 16.495 7.043 -1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 16 15.044 5.050 -1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 16 15.459 5.284 -0.082 1.00 0.00 H new ATOM 0 HD13 LEU A 16 13.849 5.751 -0.679 1.00 0.00 H new ATOM 0 HD21 LEU A 16 14.801 7.005 -3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 16 13.602 7.719 -2.202 1.00 0.00 H new ATOM 0 HD23 LEU A 16 15.038 8.655 -2.683 1.00 0.00 H new ATOM 250 N ILE A 17 16.120 9.258 2.862 1.00 0.00 N ATOM 251 CA ILE A 17 16.539 10.450 3.595 1.00 0.00 C ATOM 252 C ILE A 17 17.492 10.080 4.736 1.00 0.00 C ATOM 253 O ILE A 17 18.532 10.718 4.913 1.00 0.00 O ATOM 254 CB ILE A 17 15.317 11.197 4.145 1.00 0.00 C ATOM 255 CG1 ILE A 17 15.772 12.525 4.757 1.00 0.00 C ATOM 256 CG2 ILE A 17 14.612 10.354 5.216 1.00 0.00 C ATOM 257 CD1 ILE A 17 14.552 13.322 5.211 1.00 0.00 C ATOM 0 H ILE A 17 15.319 8.769 3.263 1.00 0.00 H new ATOM 0 HA ILE A 17 17.069 11.106 2.904 1.00 0.00 H new ATOM 0 HB ILE A 17 14.618 11.383 3.330 1.00 0.00 H new ATOM 0 HG12 ILE A 17 16.434 12.340 5.603 1.00 0.00 H new ATOM 0 HG13 ILE A 17 16.342 13.098 4.026 1.00 0.00 H new ATOM 0 HG21 ILE A 17 13.747 10.898 5.596 1.00 0.00 H new ATOM 0 HG22 ILE A 17 14.284 9.411 4.779 1.00 0.00 H new ATOM 0 HG23 ILE A 17 15.303 10.154 6.035 1.00 0.00 H new ATOM 0 HD11 ILE A 17 14.876 14.267 5.647 1.00 0.00 H new ATOM 0 HD12 ILE A 17 13.907 13.519 4.355 1.00 0.00 H new ATOM 0 HD13 ILE A 17 14.000 12.749 5.956 1.00 0.00 H new ATOM 269 N LYS A 18 17.129 9.046 5.496 1.00 0.00 N ATOM 270 CA LYS A 18 17.948 8.578 6.618 1.00 0.00 C ATOM 271 C LYS A 18 18.118 9.675 7.668 1.00 0.00 C ATOM 272 O LYS A 18 17.809 9.470 8.845 1.00 0.00 O ATOM 273 CB LYS A 18 19.326 8.116 6.119 1.00 0.00 C ATOM 274 CG LYS A 18 19.159 6.993 5.089 1.00 0.00 C ATOM 275 CD LYS A 18 19.094 7.580 3.673 1.00 0.00 C ATOM 276 CE LYS A 18 20.267 7.057 2.842 1.00 0.00 C ATOM 277 NZ LYS A 18 21.544 7.453 3.493 1.00 0.00 N1+ ATOM 0 H LYS A 18 16.270 8.514 5.355 1.00 0.00 H new ATOM 0 HA LYS A 18 17.434 7.735 7.079 1.00 0.00 H new ATOM 0 HB2 LYS A 18 19.860 8.954 5.672 1.00 0.00 H new ATOM 0 HB3 LYS A 18 19.927 7.765 6.958 1.00 0.00 H new ATOM 0 HG2 LYS A 18 19.992 6.294 5.163 1.00 0.00 H new ATOM 0 HG3 LYS A 18 18.250 6.429 5.299 1.00 0.00 H new ATOM 0 HD2 LYS A 18 18.151 7.308 3.199 1.00 0.00 H new ATOM 0 HD3 LYS A 18 19.125 8.669 3.719 1.00 0.00 H new ATOM 0 HE2 LYS A 18 20.211 5.972 2.755 1.00 0.00 H new ATOM 0 HE3 LYS A 18 20.220 7.461 1.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 22.266 7.625 2.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 21.397 8.321 4.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 21.863 6.690 4.124 1.00 0.00 H new HETATM 291 N NH2 A 19 18.598 10.832 7.317 1.00 0.00 N TER 294 NH2 A 19