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+ -121:sc= -0.235 (180deg=-0.256) USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= -0.169 (180deg=-0.864) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= 0.13 (180deg=-0.788) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -2.953 -4.521 -0.370 1.00 0.00 N ATOM 2 CA ILE A 1 -3.873 -3.352 -0.388 1.00 0.00 C ATOM 3 C ILE A 1 -3.090 -2.101 -0.010 1.00 0.00 C ATOM 4 O ILE A 1 -2.026 -2.190 0.602 1.00 0.00 O ATOM 5 CB ILE A 1 -5.021 -3.586 0.614 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.082 -2.478 0.478 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.475 -3.583 2.044 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.871 -2.672 -0.817 1.00 0.00 C ATOM 0 H1 ILE A 1 -2.938 -4.965 -1.310 1.00 0.00 H new ATOM 0 H2 ILE A 1 -1.994 -4.204 -0.121 1.00 0.00 H new ATOM 0 H3 ILE A 1 -3.283 -5.212 0.334 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.297 -3.225 -1.384 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.477 -4.552 0.397 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.758 -2.502 1.333 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.601 -1.500 0.479 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -5.292 -3.749 2.746 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.736 -4.377 2.153 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.007 -2.621 2.253 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -7.620 -1.885 -0.908 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -6.191 -2.626 -1.668 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.365 -3.643 -0.800 1.00 0.00 H new ATOM 22 N PHE A 2 -3.629 -0.943 -0.375 1.00 0.00 N ATOM 23 CA PHE A 2 -2.999 0.347 -0.080 1.00 0.00 C ATOM 24 C PHE A 2 -2.374 0.379 1.317 1.00 0.00 C ATOM 25 O PHE A 2 -1.309 0.963 1.518 1.00 0.00 O ATOM 26 CB PHE A 2 -4.056 1.451 -0.169 1.00 0.00 C ATOM 27 CG PHE A 2 -4.575 1.543 -1.583 1.00 0.00 C ATOM 28 CD1 PHE A 2 -3.746 1.989 -2.624 1.00 0.00 C ATOM 29 CD2 PHE A 2 -5.891 1.162 -1.853 1.00 0.00 C ATOM 30 CE1 PHE A 2 -4.242 2.055 -3.932 1.00 0.00 C ATOM 31 CE2 PHE A 2 -6.385 1.224 -3.158 1.00 0.00 C ATOM 32 CZ PHE A 2 -5.560 1.669 -4.198 1.00 0.00 C ATOM 0 H PHE A 2 -4.511 -0.868 -0.882 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.204 0.501 -0.809 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.876 1.239 0.517 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.626 2.406 0.134 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -2.727 2.281 -2.417 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -6.528 0.819 -1.051 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -3.608 2.403 -4.734 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -7.403 0.929 -3.365 1.00 0.00 H new ATOM 0 HZ PHE A 2 -5.942 1.714 -5.207 1.00 0.00 H new ATOM 42 N GLY A 3 -3.044 -0.254 2.269 1.00 0.00 N ATOM 43 CA GLY A 3 -2.579 -0.292 3.653 1.00 0.00 C ATOM 44 C GLY A 3 -1.285 -1.065 3.760 1.00 0.00 C ATOM 45 O GLY A 3 -0.647 -1.098 4.812 1.00 0.00 O ATOM 0 H GLY A 3 -3.919 -0.753 2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.433 0.724 4.021 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.338 -0.754 4.284 1.00 0.00 H new ATOM 49 N ALA A 4 -0.916 -1.691 2.658 1.00 0.00 N ATOM 50 CA ALA A 4 0.298 -2.477 2.595 1.00 0.00 C ATOM 51 C ALA A 4 1.262 -1.866 1.590 1.00 0.00 C ATOM 52 O ALA A 4 2.473 -2.032 1.699 1.00 0.00 O ATOM 53 CB ALA A 4 -0.046 -3.904 2.180 1.00 0.00 C ATOM 0 H ALA A 4 -1.447 -1.668 1.787 1.00 0.00 H new ATOM 0 HA ALA A 4 0.773 -2.487 3.576 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.866 -4.499 2.132 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.726 -4.342 2.911 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.524 -3.893 1.201 1.00 0.00 H new ATOM 59 N ILE A 5 0.713 -1.154 0.611 1.00 0.00 N ATOM 60 CA ILE A 5 1.530 -0.517 -0.414 1.00 0.00 C ATOM 61 C ILE A 5 1.958 0.880 0.025 1.00 0.00 C ATOM 62 O ILE A 5 3.134 1.238 -0.076 1.00 0.00 O ATOM 63 CB ILE A 5 0.759 -0.456 -1.751 1.00 0.00 C ATOM 64 CG1 ILE A 5 0.205 0.959 -1.997 1.00 0.00 C ATOM 65 CG2 ILE A 5 -0.411 -1.445 -1.714 1.00 0.00 C ATOM 66 CD1 ILE A 5 -0.537 0.986 -3.335 1.00 0.00 C ATOM 0 H ILE A 5 -0.291 -1.004 0.506 1.00 0.00 H new ATOM 0 HA ILE A 5 2.430 -1.115 -0.559 1.00 0.00 H new ATOM 0 HB ILE A 5 1.447 -0.714 -2.556 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.469 1.244 -1.189 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.019 1.684 -2.005 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.954 -1.401 -2.658 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.029 -2.455 -1.562 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.083 -1.184 -0.896 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.931 1.987 -3.513 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.150 0.719 -4.138 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.360 0.272 -3.309 1.00 0.00 H new ATOM 78 N LEU A 6 1.000 1.669 0.507 1.00 0.00 N ATOM 79 CA LEU A 6 1.306 3.025 0.945 1.00 0.00 C ATOM 80 C LEU A 6 2.447 3.019 1.957 1.00 0.00 C ATOM 81 O LEU A 6 3.361 3.836 1.866 1.00 0.00 O ATOM 82 CB LEU A 6 0.068 3.700 1.557 1.00 0.00 C ATOM 83 CG LEU A 6 -1.068 3.758 0.525 1.00 0.00 C ATOM 84 CD1 LEU A 6 -2.276 4.475 1.133 1.00 0.00 C ATOM 85 CD2 LEU A 6 -0.604 4.515 -0.723 1.00 0.00 C ATOM 0 H LEU A 6 0.022 1.397 0.603 1.00 0.00 H new ATOM 0 HA LEU A 6 1.614 3.595 0.068 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.259 3.147 2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.320 4.707 1.888 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.346 2.742 0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.082 4.516 0.400 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.615 3.932 2.015 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.992 5.488 1.417 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.416 4.551 -1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.318 5.530 -0.447 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.253 4.003 -1.162 1.00 0.00 H new ATOM 97 N PRO A 7 2.419 2.122 2.915 1.00 0.00 N ATOM 98 CA PRO A 7 3.492 2.035 3.947 1.00 0.00 C ATOM 99 C PRO A 7 4.859 1.765 3.330 1.00 0.00 C ATOM 100 O PRO A 7 5.866 2.297 3.786 1.00 0.00 O ATOM 101 CB PRO A 7 3.069 0.869 4.847 1.00 0.00 C ATOM 102 CG PRO A 7 1.634 0.598 4.538 1.00 0.00 C ATOM 103 CD PRO A 7 1.378 1.099 3.118 1.00 0.00 C ATOM 0 HA PRO A 7 3.597 2.974 4.491 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.681 -0.012 4.654 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.199 1.123 5.899 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.418 -0.468 4.615 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.984 1.107 5.249 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.461 0.294 2.388 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.378 1.520 3.016 1.00 0.00 H new ATOM 111 N LEU A 8 4.885 0.937 2.290 1.00 0.00 N ATOM 112 CA LEU A 8 6.139 0.616 1.623 1.00 0.00 C ATOM 113 C LEU A 8 6.734 1.871 1.020 1.00 0.00 C ATOM 114 O LEU A 8 7.884 2.216 1.279 1.00 0.00 O ATOM 115 CB LEU A 8 5.914 -0.408 0.510 1.00 0.00 C ATOM 116 CG LEU A 8 5.553 -1.765 1.117 1.00 0.00 C ATOM 117 CD1 LEU A 8 5.293 -2.771 -0.009 1.00 0.00 C ATOM 118 CD2 LEU A 8 6.711 -2.260 1.991 1.00 0.00 C ATOM 0 H LEU A 8 4.062 0.482 1.896 1.00 0.00 H new ATOM 0 HA LEU A 8 6.820 0.196 2.363 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.115 -0.071 -0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.813 -0.500 -0.099 1.00 0.00 H new ATOM 0 HG LEU A 8 4.657 -1.664 1.729 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.035 -3.739 0.420 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.469 -2.418 -0.629 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.190 -2.872 -0.621 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.453 -3.227 2.423 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.609 -2.363 1.381 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.896 -1.543 2.791 1.00 0.00 H new ATOM 130 N ALA A 9 5.927 2.545 0.215 1.00 0.00 N ATOM 131 CA ALA A 9 6.367 3.778 -0.435 1.00 0.00 C ATOM 132 C ALA A 9 6.792 4.801 0.610 1.00 0.00 C ATOM 133 O ALA A 9 7.725 5.575 0.396 1.00 0.00 O ATOM 134 CB ALA A 9 5.239 4.359 -1.291 1.00 0.00 C ATOM 0 H ALA A 9 4.971 2.265 -0.005 1.00 0.00 H new ATOM 0 HA ALA A 9 7.218 3.545 -1.076 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.581 5.277 -1.769 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.953 3.636 -2.055 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.378 4.578 -0.659 1.00 0.00 H new ATOM 140 N LEU A 10 6.105 4.792 1.740 1.00 0.00 N ATOM 141 CA LEU A 10 6.417 5.715 2.821 1.00 0.00 C ATOM 142 C LEU A 10 7.811 5.426 3.365 1.00 0.00 C ATOM 143 O LEU A 10 8.620 6.334 3.557 1.00 0.00 O ATOM 144 CB LEU A 10 5.383 5.566 3.944 1.00 0.00 C ATOM 145 CG LEU A 10 4.801 6.940 4.303 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.941 7.451 3.144 1.00 0.00 C ATOM 147 CD2 LEU A 10 3.940 6.818 5.565 1.00 0.00 C ATOM 0 H LEU A 10 5.330 4.158 1.934 1.00 0.00 H new ATOM 0 HA LEU A 10 6.388 6.735 2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.585 4.894 3.628 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.848 5.118 4.822 1.00 0.00 H new ATOM 0 HG LEU A 10 5.615 7.641 4.486 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.528 8.427 3.400 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.555 7.540 2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.127 6.750 2.958 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.527 7.794 5.819 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.126 6.116 5.384 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.554 6.457 6.391 1.00 0.00 H new ATOM 159 N GLY A 11 8.082 4.156 3.611 1.00 0.00 N ATOM 160 CA GLY A 11 9.372 3.745 4.134 1.00 0.00 C ATOM 161 C GLY A 11 10.477 4.117 3.175 1.00 0.00 C ATOM 162 O GLY A 11 11.515 4.613 3.592 1.00 0.00 O ATOM 0 H GLY A 11 7.425 3.391 3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.547 4.219 5.100 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.376 2.668 4.302 1.00 0.00 H new ATOM 166 N ALA A 12 10.249 3.882 1.891 1.00 0.00 N ATOM 167 CA ALA A 12 11.254 4.216 0.894 1.00 0.00 C ATOM 168 C ALA A 12 11.793 5.609 1.174 1.00 0.00 C ATOM 169 O ALA A 12 12.998 5.842 1.115 1.00 0.00 O ATOM 170 CB ALA A 12 10.656 4.168 -0.513 1.00 0.00 C ATOM 0 H ALA A 12 9.393 3.469 1.520 1.00 0.00 H new ATOM 0 HA ALA A 12 12.063 3.487 0.950 1.00 0.00 H new ATOM 0 HB1 ALA A 12 11.424 4.421 -1.244 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.280 3.165 -0.714 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.837 4.884 -0.585 1.00 0.00 H new ATOM 176 N LEU A 13 10.889 6.530 1.503 1.00 0.00 N ATOM 177 CA LEU A 13 11.293 7.892 1.814 1.00 0.00 C ATOM 178 C LEU A 13 12.265 7.879 2.986 1.00 0.00 C ATOM 179 O LEU A 13 13.309 8.534 2.949 1.00 0.00 O ATOM 180 CB LEU A 13 10.076 8.757 2.166 1.00 0.00 C ATOM 181 CG LEU A 13 10.546 10.144 2.621 1.00 0.00 C ATOM 182 CD1 LEU A 13 11.186 10.899 1.451 1.00 0.00 C ATOM 183 CD2 LEU A 13 9.352 10.943 3.138 1.00 0.00 C ATOM 0 H LEU A 13 9.885 6.358 1.560 1.00 0.00 H new ATOM 0 HA LEU A 13 11.777 8.318 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.420 8.850 1.300 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.495 8.281 2.956 1.00 0.00 H new ATOM 0 HG LEU A 13 11.283 10.021 3.414 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.515 11.882 1.789 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.043 10.337 1.081 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.456 11.016 0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.686 11.929 3.461 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.615 11.053 2.342 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.901 10.419 3.980 1.00 0.00 H new ATOM 195 N LYS A 14 11.941 7.103 4.019 1.00 0.00 N ATOM 196 CA LYS A 14 12.825 7.012 5.164 1.00 0.00 C ATOM 197 C LYS A 14 14.175 6.477 4.705 1.00 0.00 C ATOM 198 O LYS A 14 15.211 6.749 5.313 1.00 0.00 O ATOM 199 CB LYS A 14 12.228 6.084 6.224 1.00 0.00 C ATOM 200 CG LYS A 14 11.191 6.849 7.060 1.00 0.00 C ATOM 201 CD LYS A 14 9.834 6.847 6.343 1.00 0.00 C ATOM 202 CE LYS A 14 8.831 7.705 7.126 1.00 0.00 C ATOM 203 NZ LYS A 14 9.017 7.483 8.590 1.00 0.00 N1+ ATOM 0 H LYS A 14 11.091 6.542 4.081 1.00 0.00 H new ATOM 0 HA LYS A 14 12.951 8.001 5.605 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.760 5.224 5.745 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.017 5.699 6.870 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.093 6.388 8.043 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.525 7.874 7.220 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.947 7.236 5.331 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.461 5.827 6.253 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.974 8.759 6.887 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.812 7.448 6.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.146 7.744 9.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.231 6.480 8.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.804 8.070 8.933 1.00 0.00 H new ATOM 217 N ASN A 15 14.154 5.724 3.610 1.00 0.00 N ATOM 218 CA ASN A 15 15.368 5.156 3.053 1.00 0.00 C ATOM 219 C ASN A 15 16.166 6.234 2.334 1.00 0.00 C ATOM 220 O ASN A 15 17.316 6.016 1.959 1.00 0.00 O ATOM 221 CB ASN A 15 15.012 4.037 2.068 1.00 0.00 C ATOM 222 CG ASN A 15 16.190 3.089 1.888 1.00 0.00 C ATOM 223 OD1 ASN A 15 17.058 3.326 1.050 1.00 0.00 O ATOM 224 ND2 ASN A 15 16.260 2.015 2.622 1.00 0.00 N ATOM 0 H ASN A 15 13.305 5.495 3.093 1.00 0.00 H new ATOM 0 HA ASN A 15 15.971 4.746 3.863 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.146 3.485 2.433 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.733 4.467 1.106 1.00 0.00 H new ATOM 0 HD21 ASN A 15 17.038 1.366 2.503 1.00 0.00 H new ATOM 0 HD22 ASN A 15 15.537 1.823 3.316 1.00 0.00 H new ATOM 231 N LEU A 16 15.551 7.396 2.137 1.00 0.00 N ATOM 232 CA LEU A 16 16.220 8.493 1.451 1.00 0.00 C ATOM 233 C LEU A 16 16.885 9.429 2.453 1.00 0.00 C ATOM 234 O LEU A 16 17.855 10.113 2.126 1.00 0.00 O ATOM 235 CB LEU A 16 15.218 9.277 0.596 1.00 0.00 C ATOM 236 CG LEU A 16 14.538 8.333 -0.406 1.00 0.00 C ATOM 237 CD1 LEU A 16 13.617 9.137 -1.323 1.00 0.00 C ATOM 238 CD2 LEU A 16 15.602 7.627 -1.251 1.00 0.00 C ATOM 0 H LEU A 16 14.599 7.600 2.440 1.00 0.00 H new ATOM 0 HA LEU A 16 16.988 8.070 0.803 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.469 9.745 1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.729 10.079 0.064 1.00 0.00 H new ATOM 0 HG LEU A 16 13.954 7.591 0.139 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.135 8.466 -2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 16 12.857 9.639 -0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.202 9.880 -1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.117 6.957 -1.961 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.187 8.369 -1.793 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.260 7.051 -0.600 1.00 0.00 H new ATOM 250 N ILE A 17 16.361 9.459 3.669 1.00 0.00 N ATOM 251 CA ILE A 17 16.915 10.322 4.706 1.00 0.00 C ATOM 252 C ILE A 17 17.934 9.571 5.562 1.00 0.00 C ATOM 253 O ILE A 17 18.997 10.105 5.885 1.00 0.00 O ATOM 254 CB ILE A 17 15.779 10.869 5.587 1.00 0.00 C ATOM 255 CG1 ILE A 17 16.355 11.726 6.723 1.00 0.00 C ATOM 256 CG2 ILE A 17 14.967 9.716 6.186 1.00 0.00 C ATOM 257 CD1 ILE A 17 15.208 12.269 7.584 1.00 0.00 C ATOM 0 H ILE A 17 15.559 8.901 3.962 1.00 0.00 H new ATOM 0 HA ILE A 17 17.431 11.153 4.224 1.00 0.00 H new ATOM 0 HB ILE A 17 15.128 11.482 4.964 1.00 0.00 H new ATOM 0 HG12 ILE A 17 17.033 11.131 7.335 1.00 0.00 H new ATOM 0 HG13 ILE A 17 16.937 12.550 6.312 1.00 0.00 H new ATOM 0 HG21 ILE A 17 14.167 10.119 6.807 1.00 0.00 H new ATOM 0 HG22 ILE A 17 14.537 9.118 5.383 1.00 0.00 H new ATOM 0 HG23 ILE A 17 15.619 9.090 6.795 1.00 0.00 H new ATOM 0 HD11 ILE A 17 15.616 12.878 8.391 1.00 0.00 H new ATOM 0 HD12 ILE A 17 14.547 12.879 6.968 1.00 0.00 H new ATOM 0 HD13 ILE A 17 14.645 11.437 8.006 1.00 0.00 H new ATOM 269 N LYS A 18 17.608 8.338 5.933 1.00 0.00 N ATOM 270 CA LYS A 18 18.500 7.534 6.766 1.00 0.00 C ATOM 271 C LYS A 18 18.887 8.315 8.019 1.00 0.00 C ATOM 272 O LYS A 18 18.023 8.870 8.698 1.00 0.00 O ATOM 273 CB LYS A 18 19.769 7.155 5.996 1.00 0.00 C ATOM 274 CG LYS A 18 19.397 6.524 4.648 1.00 0.00 C ATOM 275 CD LYS A 18 19.249 7.615 3.585 1.00 0.00 C ATOM 276 CE LYS A 18 20.015 7.224 2.318 1.00 0.00 C ATOM 277 NZ LYS A 18 19.666 5.826 1.940 1.00 0.00 N1+ ATOM 0 H LYS A 18 16.738 7.874 5.673 1.00 0.00 H new ATOM 0 HA LYS A 18 17.972 6.623 7.048 1.00 0.00 H new ATOM 0 HB2 LYS A 18 20.384 8.040 5.835 1.00 0.00 H new ATOM 0 HB3 LYS A 18 20.365 6.455 6.582 1.00 0.00 H new ATOM 0 HG2 LYS A 18 20.165 5.812 4.346 1.00 0.00 H new ATOM 0 HG3 LYS A 18 18.465 5.967 4.742 1.00 0.00 H new ATOM 0 HD2 LYS A 18 18.195 7.764 3.350 1.00 0.00 H new ATOM 0 HD3 LYS A 18 19.627 8.562 3.970 1.00 0.00 H new ATOM 0 HE2 LYS A 18 19.766 7.905 1.504 1.00 0.00 H new ATOM 0 HE3 LYS A 18 21.088 7.309 2.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 19.865 5.680 0.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 20.234 5.162 2.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 18.656 5.659 2.122 1.00 0.00 H new HETATM 291 N NH2 A 19 20.139 8.401 8.364 1.00 0.00 N TER 294 NH2 A 19