USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 184 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 PHE N :NH3+ -165:sc= 0.972 (180deg=0.26) USER MOD Single : A 7 ASN : amide:sc= -0.0667! K(o=-0.067!,f=-1.5) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -145:sc= -0.38 (180deg=-1.92!) USER MOD Single : A 17 LYS NZ :NH3+ -145:sc= -0.448 (180deg=-1.77!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 4.911 4.612 -3.892 1.00 0.00 N ATOM 2 CA PHE A 1 4.153 3.338 -4.006 1.00 0.00 C ATOM 3 C PHE A 1 4.894 2.222 -3.270 1.00 0.00 C ATOM 4 O PHE A 1 4.318 1.171 -2.988 1.00 0.00 O ATOM 5 CB PHE A 1 3.960 2.967 -5.487 1.00 0.00 C ATOM 6 CG PHE A 1 5.293 2.812 -6.198 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.085 3.932 -6.496 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.723 1.537 -6.574 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.305 3.767 -7.166 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.943 1.375 -7.242 1.00 0.00 C ATOM 11 CZ PHE A 1 7.733 2.490 -7.538 1.00 0.00 C ATOM 0 H1 PHE A 1 4.298 5.406 -4.164 1.00 0.00 H new ATOM 0 H2 PHE A 1 5.229 4.740 -2.910 1.00 0.00 H new ATOM 0 H3 PHE A 1 5.738 4.582 -4.522 1.00 0.00 H new ATOM 0 HA PHE A 1 3.172 3.467 -3.550 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.397 2.037 -5.560 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.369 3.737 -5.983 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.755 4.920 -6.209 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.113 0.675 -6.349 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.915 4.628 -7.395 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.274 0.388 -7.529 1.00 0.00 H new ATOM 0 HZ PHE A 1 8.673 2.364 -8.054 1.00 0.00 H new ATOM 23 N LEU A 2 6.164 2.442 -2.958 1.00 0.00 N ATOM 24 CA LEU A 2 6.939 1.430 -2.254 1.00 0.00 C ATOM 25 C LEU A 2 6.564 1.420 -0.772 1.00 0.00 C ATOM 26 O LEU A 2 6.802 2.401 -0.064 1.00 0.00 O ATOM 27 CB LEU A 2 8.441 1.708 -2.411 1.00 0.00 C ATOM 28 CG LEU A 2 8.803 1.832 -3.895 1.00 0.00 C ATOM 29 CD1 LEU A 2 10.326 1.879 -4.045 1.00 0.00 C ATOM 30 CD2 LEU A 2 8.252 0.626 -4.654 1.00 0.00 C ATOM 0 H LEU A 2 6.673 3.298 -3.177 1.00 0.00 H new ATOM 0 HA LEU A 2 6.714 0.454 -2.685 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.705 2.626 -1.887 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.017 0.903 -1.954 1.00 0.00 H new ATOM 0 HG LEU A 2 8.370 2.746 -4.302 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.585 1.967 -5.100 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.719 2.739 -3.502 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.760 0.965 -3.640 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.508 0.712 -5.710 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.686 -0.288 -4.249 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.168 0.592 -4.546 1.00 0.00 H new ATOM 42 N PRO A 3 5.980 0.345 -0.289 1.00 0.00 N ATOM 43 CA PRO A 3 5.576 0.241 1.140 1.00 0.00 C ATOM 44 C PRO A 3 6.733 0.563 2.084 1.00 0.00 C ATOM 45 O PRO A 3 7.907 0.418 1.730 1.00 0.00 O ATOM 46 CB PRO A 3 5.102 -1.204 1.324 1.00 0.00 C ATOM 47 CG PRO A 3 5.329 -1.914 0.026 1.00 0.00 C ATOM 48 CD PRO A 3 5.645 -0.868 -1.044 1.00 0.00 C ATOM 0 HA PRO A 3 4.794 0.961 1.381 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.653 -1.690 2.129 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.047 -1.231 1.598 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.152 -2.622 0.119 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.445 -2.488 -0.253 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.476 -1.185 -1.674 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.791 -0.703 -1.701 1.00 0.00 H new ATOM 56 N ILE A 4 6.389 1.008 3.278 1.00 0.00 N ATOM 57 CA ILE A 4 7.390 1.376 4.275 1.00 0.00 C ATOM 58 C ILE A 4 8.394 0.256 4.510 1.00 0.00 C ATOM 59 O ILE A 4 9.544 0.513 4.846 1.00 0.00 O ATOM 60 CB ILE A 4 6.705 1.737 5.601 1.00 0.00 C ATOM 61 CG1 ILE A 4 5.433 2.551 5.334 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.658 2.564 6.460 1.00 0.00 C ATOM 63 CD1 ILE A 4 5.780 3.818 4.548 1.00 0.00 C ATOM 0 H ILE A 4 5.424 1.125 3.586 1.00 0.00 H new ATOM 0 HA ILE A 4 7.932 2.240 3.890 1.00 0.00 H new ATOM 0 HB ILE A 4 6.440 0.817 6.123 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.717 1.950 4.774 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.956 2.817 6.277 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.171 2.820 7.401 1.00 0.00 H new ATOM 0 HG22 ILE A 4 8.559 1.986 6.663 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.925 3.478 5.930 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.872 4.391 4.362 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.479 4.424 5.124 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.236 3.543 3.597 1.00 0.00 H new ATOM 75 N ILE A 5 7.961 -0.976 4.344 1.00 0.00 N ATOM 76 CA ILE A 5 8.850 -2.111 4.573 1.00 0.00 C ATOM 77 C ILE A 5 9.992 -2.130 3.557 1.00 0.00 C ATOM 78 O ILE A 5 11.131 -2.448 3.902 1.00 0.00 O ATOM 79 CB ILE A 5 8.066 -3.428 4.479 1.00 0.00 C ATOM 80 CG1 ILE A 5 6.709 -3.284 5.179 1.00 0.00 C ATOM 81 CG2 ILE A 5 8.857 -4.550 5.160 1.00 0.00 C ATOM 82 CD1 ILE A 5 5.630 -3.948 4.327 1.00 0.00 C ATOM 0 H ILE A 5 7.014 -1.222 4.056 1.00 0.00 H new ATOM 0 HA ILE A 5 9.272 -2.006 5.573 1.00 0.00 H new ATOM 0 HB ILE A 5 7.911 -3.668 3.427 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.745 -3.746 6.166 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.474 -2.230 5.328 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.298 -5.483 5.091 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.821 -4.668 4.665 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.016 -4.299 6.209 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.664 -3.848 4.821 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.590 -3.466 3.350 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.865 -5.005 4.201 1.00 0.00 H new ATOM 94 N ILE A 6 9.686 -1.817 2.303 1.00 0.00 N ATOM 95 CA ILE A 6 10.701 -1.841 1.253 1.00 0.00 C ATOM 96 C ILE A 6 11.618 -0.629 1.326 1.00 0.00 C ATOM 97 O ILE A 6 12.777 -0.693 0.914 1.00 0.00 O ATOM 98 CB ILE A 6 10.059 -1.916 -0.141 1.00 0.00 C ATOM 99 CG1 ILE A 6 8.576 -2.290 -0.038 1.00 0.00 C ATOM 100 CG2 ILE A 6 10.780 -2.983 -0.974 1.00 0.00 C ATOM 101 CD1 ILE A 6 8.425 -3.678 0.604 1.00 0.00 C ATOM 0 H ILE A 6 8.754 -1.546 1.989 1.00 0.00 H new ATOM 0 HA ILE A 6 11.299 -2.737 1.418 1.00 0.00 H new ATOM 0 HB ILE A 6 10.146 -0.938 -0.614 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.046 -1.546 0.557 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.123 -2.288 -1.029 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.327 -3.039 -1.964 1.00 0.00 H new ATOM 0 HG22 ILE A 6 11.833 -2.719 -1.071 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.693 -3.951 -0.480 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.368 -3.934 0.673 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.939 -4.420 -0.007 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.861 -3.666 1.603 1.00 0.00 H new ATOM 113 N ASN A 7 11.106 0.466 1.853 1.00 0.00 N ATOM 114 CA ASN A 7 11.912 1.680 1.961 1.00 0.00 C ATOM 115 C ASN A 7 13.175 1.384 2.753 1.00 0.00 C ATOM 116 O ASN A 7 14.272 1.807 2.388 1.00 0.00 O ATOM 117 CB ASN A 7 11.129 2.793 2.662 1.00 0.00 C ATOM 118 CG ASN A 7 10.026 3.306 1.745 1.00 0.00 C ATOM 119 OD1 ASN A 7 10.163 4.372 1.147 1.00 0.00 O ATOM 120 ND2 ASN A 7 8.937 2.612 1.601 1.00 0.00 N ATOM 0 H ASN A 7 10.154 0.547 2.209 1.00 0.00 H new ATOM 0 HA ASN A 7 12.170 2.012 0.955 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.697 2.417 3.590 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.800 3.609 2.930 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.193 2.951 0.991 1.00 0.00 H new ATOM 0 HD22 ASN A 7 8.826 1.728 2.098 1.00 0.00 H new ATOM 127 N LEU A 8 13.010 0.637 3.831 1.00 0.00 N ATOM 128 CA LEU A 8 14.135 0.262 4.683 1.00 0.00 C ATOM 129 C LEU A 8 15.160 -0.499 3.862 1.00 0.00 C ATOM 130 O LEU A 8 16.365 -0.229 3.928 1.00 0.00 O ATOM 131 CB LEU A 8 13.645 -0.645 5.818 1.00 0.00 C ATOM 132 CG LEU A 8 12.853 0.141 6.872 1.00 0.00 C ATOM 133 CD1 LEU A 8 12.124 1.320 6.232 1.00 0.00 C ATOM 134 CD2 LEU A 8 11.828 -0.801 7.504 1.00 0.00 C ATOM 0 H LEU A 8 12.108 0.276 4.141 1.00 0.00 H new ATOM 0 HA LEU A 8 14.583 1.165 5.098 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.018 -1.436 5.407 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.499 -1.129 6.291 1.00 0.00 H new ATOM 0 HG LEU A 8 13.540 0.528 7.625 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.569 1.863 6.997 1.00 0.00 H new ATOM 0 HD12 LEU A 8 12.850 1.988 5.767 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.432 0.952 5.474 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.254 -0.261 8.257 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.154 -1.176 6.733 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.344 -1.639 7.973 1.00 0.00 H new ATOM 146 N LYS A 9 14.664 -1.451 3.092 1.00 0.00 N ATOM 147 CA LYS A 9 15.519 -2.270 2.244 1.00 0.00 C ATOM 148 C LYS A 9 16.097 -1.398 1.147 1.00 0.00 C ATOM 149 O LYS A 9 17.292 -1.458 0.847 1.00 0.00 O ATOM 150 CB LYS A 9 14.710 -3.429 1.645 1.00 0.00 C ATOM 151 CG LYS A 9 13.646 -3.905 2.647 1.00 0.00 C ATOM 152 CD LYS A 9 14.289 -4.218 4.007 1.00 0.00 C ATOM 153 CE LYS A 9 13.202 -4.313 5.083 1.00 0.00 C ATOM 154 NZ LYS A 9 13.764 -4.987 6.284 1.00 0.00 N1+ ATOM 0 H LYS A 9 13.671 -1.678 3.035 1.00 0.00 H new ATOM 0 HA LYS A 9 16.332 -2.694 2.834 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.231 -3.108 0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.376 -4.254 1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.882 -3.137 2.768 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.146 -4.794 2.261 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.842 -5.156 3.951 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.006 -3.440 4.269 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.843 -3.317 5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.346 -4.871 4.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.031 -5.055 7.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.086 -5.942 6.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.568 -4.436 6.647 1.00 0.00 H new ATOM 168 N ALA A 10 15.241 -0.565 0.577 1.00 0.00 N ATOM 169 CA ALA A 10 15.666 0.349 -0.464 1.00 0.00 C ATOM 170 C ALA A 10 16.842 1.165 0.052 1.00 0.00 C ATOM 171 O ALA A 10 17.847 1.351 -0.639 1.00 0.00 O ATOM 172 CB ALA A 10 14.507 1.274 -0.832 1.00 0.00 C ATOM 0 H ALA A 10 14.252 -0.505 0.818 1.00 0.00 H new ATOM 0 HA ALA A 10 15.969 -0.206 -1.352 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.825 1.962 -1.615 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.667 0.679 -1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.201 1.841 0.047 1.00 0.00 H new ATOM 178 N LEU A 11 16.713 1.634 1.288 1.00 0.00 N ATOM 179 CA LEU A 11 17.769 2.410 1.918 1.00 0.00 C ATOM 180 C LEU A 11 18.965 1.508 2.187 1.00 0.00 C ATOM 181 O LEU A 11 20.114 1.879 1.938 1.00 0.00 O ATOM 182 CB LEU A 11 17.260 3.012 3.229 1.00 0.00 C ATOM 183 CG LEU A 11 16.494 4.308 2.945 1.00 0.00 C ATOM 184 CD1 LEU A 11 15.371 4.479 3.966 1.00 0.00 C ATOM 185 CD2 LEU A 11 17.449 5.501 3.046 1.00 0.00 C ATOM 0 H LEU A 11 15.888 1.490 1.871 1.00 0.00 H new ATOM 0 HA LEU A 11 18.071 3.220 1.254 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.611 2.300 3.738 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.098 3.213 3.896 1.00 0.00 H new ATOM 0 HG LEU A 11 16.070 4.259 1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.829 5.402 3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.686 3.634 3.899 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.795 4.524 4.969 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.903 6.422 2.844 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.873 5.543 4.049 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.251 5.387 2.317 1.00 0.00 H new ATOM 197 N ALA A 12 18.688 0.306 2.687 1.00 0.00 N ATOM 198 CA ALA A 12 19.758 -0.642 2.968 1.00 0.00 C ATOM 199 C ALA A 12 20.542 -0.888 1.689 1.00 0.00 C ATOM 200 O ALA A 12 21.773 -0.892 1.688 1.00 0.00 O ATOM 201 CB ALA A 12 19.176 -1.967 3.479 1.00 0.00 C ATOM 0 H ALA A 12 17.749 -0.029 2.902 1.00 0.00 H new ATOM 0 HA ALA A 12 20.413 -0.232 3.736 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.987 -2.665 3.685 1.00 0.00 H new ATOM 0 HB2 ALA A 12 18.611 -1.788 4.394 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.516 -2.390 2.722 1.00 0.00 H new ATOM 207 N ALA A 13 19.814 -1.058 0.591 1.00 0.00 N ATOM 208 CA ALA A 13 20.436 -1.279 -0.709 1.00 0.00 C ATOM 209 C ALA A 13 21.317 -0.086 -1.064 1.00 0.00 C ATOM 210 O ALA A 13 22.334 -0.226 -1.744 1.00 0.00 O ATOM 211 CB ALA A 13 19.362 -1.458 -1.783 1.00 0.00 C ATOM 0 H ALA A 13 18.794 -1.047 0.575 1.00 0.00 H new ATOM 0 HA ALA A 13 21.045 -2.182 -0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.838 -1.622 -2.750 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.739 -2.317 -1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.743 -0.562 -1.831 1.00 0.00 H new ATOM 217 N LEU A 14 20.915 1.087 -0.596 1.00 0.00 N ATOM 218 CA LEU A 14 21.660 2.306 -0.851 1.00 0.00 C ATOM 219 C LEU A 14 22.908 2.333 0.023 1.00 0.00 C ATOM 220 O LEU A 14 24.026 2.484 -0.466 1.00 0.00 O ATOM 221 CB LEU A 14 20.752 3.494 -0.523 1.00 0.00 C ATOM 222 CG LEU A 14 21.463 4.817 -0.788 1.00 0.00 C ATOM 223 CD1 LEU A 14 20.412 5.915 -0.854 1.00 0.00 C ATOM 224 CD2 LEU A 14 22.440 5.127 0.350 1.00 0.00 C ATOM 0 H LEU A 14 20.073 1.218 -0.035 1.00 0.00 H new ATOM 0 HA LEU A 14 21.971 2.356 -1.894 1.00 0.00 H new ATOM 0 HB2 LEU A 14 19.844 3.439 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 14 20.446 3.445 0.522 1.00 0.00 H new ATOM 0 HG LEU A 14 22.019 4.756 -1.724 1.00 0.00 H new ATOM 0 HD11 LEU A 14 20.897 6.872 -1.043 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.710 5.699 -1.659 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.874 5.962 0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.942 6.074 0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.893 5.197 1.290 1.00 0.00 H new ATOM 0 HD23 LEU A 14 23.181 4.331 0.420 1.00 0.00 H new ATOM 236 N ALA A 15 22.697 2.176 1.324 1.00 0.00 N ATOM 237 CA ALA A 15 23.797 2.179 2.282 1.00 0.00 C ATOM 238 C ALA A 15 24.834 1.121 1.929 1.00 0.00 C ATOM 239 O ALA A 15 26.033 1.392 1.905 1.00 0.00 O ATOM 240 CB ALA A 15 23.267 1.902 3.692 1.00 0.00 C ATOM 0 H ALA A 15 21.775 2.045 1.740 1.00 0.00 H new ATOM 0 HA ALA A 15 24.267 3.162 2.246 1.00 0.00 H new ATOM 0 HB1 ALA A 15 24.096 1.906 4.400 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.549 2.674 3.969 1.00 0.00 H new ATOM 0 HB3 ALA A 15 22.778 0.928 3.712 1.00 0.00 H new ATOM 246 N LYS A 16 24.369 -0.094 1.674 1.00 0.00 N ATOM 247 CA LYS A 16 25.279 -1.186 1.349 1.00 0.00 C ATOM 248 C LYS A 16 25.983 -0.951 0.012 1.00 0.00 C ATOM 249 O LYS A 16 27.029 -1.546 -0.255 1.00 0.00 O ATOM 250 CB LYS A 16 24.523 -2.519 1.323 1.00 0.00 C ATOM 251 CG LYS A 16 24.558 -3.171 2.716 1.00 0.00 C ATOM 252 CD LYS A 16 23.646 -2.397 3.680 1.00 0.00 C ATOM 253 CE LYS A 16 24.471 -1.785 4.818 1.00 0.00 C ATOM 254 NZ LYS A 16 25.377 -2.816 5.391 1.00 0.00 N1+ ATOM 0 H LYS A 16 23.381 -0.348 1.685 1.00 0.00 H new ATOM 0 HA LYS A 16 26.043 -1.224 2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 16 23.490 -2.355 1.015 1.00 0.00 H new ATOM 0 HB3 LYS A 16 24.972 -3.187 0.588 1.00 0.00 H new ATOM 0 HG2 LYS A 16 24.233 -4.209 2.649 1.00 0.00 H new ATOM 0 HG3 LYS A 16 25.579 -3.181 3.097 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.119 -1.610 3.140 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.888 -3.065 4.090 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.053 -0.942 4.446 1.00 0.00 H new ATOM 0 HE3 LYS A 16 23.809 -1.398 5.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 25.473 -2.663 6.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 24.980 -3.762 5.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.312 -2.745 4.941 1.00 0.00 H new ATOM 268 N LYS A 17 25.427 -0.078 -0.822 1.00 0.00 N ATOM 269 CA LYS A 17 26.046 0.211 -2.110 1.00 0.00 C ATOM 270 C LYS A 17 27.338 0.984 -1.896 1.00 0.00 C ATOM 271 O LYS A 17 28.356 0.697 -2.524 1.00 0.00 O ATOM 272 CB LYS A 17 25.099 1.035 -2.991 1.00 0.00 C ATOM 273 CG LYS A 17 25.697 1.175 -4.399 1.00 0.00 C ATOM 274 CD LYS A 17 26.515 2.474 -4.492 1.00 0.00 C ATOM 275 CE LYS A 17 25.592 3.651 -4.818 1.00 0.00 C ATOM 276 NZ LYS A 17 24.795 3.333 -6.032 1.00 0.00 N1+ ATOM 0 H LYS A 17 24.565 0.433 -0.634 1.00 0.00 H new ATOM 0 HA LYS A 17 26.260 -0.733 -2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 17 24.124 0.551 -3.046 1.00 0.00 H new ATOM 0 HB3 LYS A 17 24.942 2.020 -2.552 1.00 0.00 H new ATOM 0 HG2 LYS A 17 26.333 0.318 -4.621 1.00 0.00 H new ATOM 0 HG3 LYS A 17 24.901 1.182 -5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 17 27.032 2.656 -3.550 1.00 0.00 H new ATOM 0 HD3 LYS A 17 27.281 2.377 -5.262 1.00 0.00 H new ATOM 0 HE2 LYS A 17 24.929 3.851 -3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 17 26.180 4.554 -4.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 24.649 4.200 -6.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 25.305 2.633 -6.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 23.873 2.943 -5.750 1.00 0.00 H new ATOM 290 N ILE A 18 27.287 1.955 -0.998 1.00 0.00 N ATOM 291 CA ILE A 18 28.450 2.766 -0.693 1.00 0.00 C ATOM 292 C ILE A 18 29.192 2.164 0.486 1.00 0.00 C ATOM 293 O ILE A 18 30.253 2.651 0.882 1.00 0.00 O ATOM 294 CB ILE A 18 28.014 4.203 -0.386 1.00 0.00 C ATOM 295 CG1 ILE A 18 27.322 4.258 0.988 1.00 0.00 C ATOM 296 CG2 ILE A 18 27.044 4.674 -1.475 1.00 0.00 C ATOM 297 CD1 ILE A 18 25.944 4.922 0.871 1.00 0.00 C ATOM 0 H ILE A 18 26.450 2.199 -0.468 1.00 0.00 H new ATOM 0 HA ILE A 18 29.120 2.787 -1.553 1.00 0.00 H new ATOM 0 HB ILE A 18 28.888 4.854 -0.366 1.00 0.00 H new ATOM 0 HG12 ILE A 18 27.213 3.250 1.387 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.941 4.814 1.691 1.00 0.00 H new ATOM 0 HG21 ILE A 18 26.729 5.696 -1.264 1.00 0.00 H new ATOM 0 HG22 ILE A 18 27.541 4.640 -2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 18 26.171 4.021 -1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 18 25.470 4.952 1.852 1.00 0.00 H new ATOM 0 HD12 ILE A 18 26.060 5.938 0.493 1.00 0.00 H new ATOM 0 HD13 ILE A 18 25.321 4.349 0.184 1.00 0.00 H new ATOM 309 N LEU A 19 28.621 1.091 1.032 1.00 0.00 N ATOM 310 CA LEU A 19 29.211 0.388 2.159 1.00 0.00 C ATOM 311 C LEU A 19 29.261 1.282 3.393 1.00 0.00 C ATOM 312 O LEU A 19 28.768 0.908 4.458 1.00 0.00 O ATOM 313 CB LEU A 19 30.615 -0.078 1.787 1.00 0.00 C ATOM 314 CG LEU A 19 30.530 -1.340 0.915 1.00 0.00 C ATOM 315 CD1 LEU A 19 31.689 -1.340 -0.089 1.00 0.00 C ATOM 316 CD2 LEU A 19 30.617 -2.589 1.801 1.00 0.00 C ATOM 0 H LEU A 19 27.742 0.690 0.705 1.00 0.00 H new ATOM 0 HA LEU A 19 28.592 -0.477 2.396 1.00 0.00 H new ATOM 0 HB2 LEU A 19 31.140 0.712 1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 19 31.190 -0.286 2.689 1.00 0.00 H new ATOM 0 HG LEU A 19 29.581 -1.348 0.379 1.00 0.00 H new ATOM 0 HD11 LEU A 19 31.632 -2.234 -0.710 1.00 0.00 H new ATOM 0 HD12 LEU A 19 31.623 -0.454 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 19 32.637 -1.331 0.449 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.556 -3.482 1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 19 31.564 -2.587 2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 19 29.793 -2.587 2.514 1.00 0.00 H new HETATM 328 N NH2 A 20 29.819 2.454 3.310 1.00 0.00 N TER 331 NH2 A 20