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 Set 1.1: A 15 ASN : amide:sc= -0.252 K(o=-0.49,f=-6.9!) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 166:sc= -0.233 (180deg=-0.453!) USER MOD Single : A 1 ILE N :NH3+ 161:sc= -0.132 (180deg=-0.56) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0301 (180deg=-0.403) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -4.377 -4.041 1.359 1.00 0.00 N ATOM 2 CA ILE A 1 -3.642 -3.866 0.079 1.00 0.00 C ATOM 3 C ILE A 1 -2.933 -2.504 0.077 1.00 0.00 C ATOM 4 O ILE A 1 -1.826 -2.379 0.597 1.00 0.00 O ATOM 5 CB ILE A 1 -4.629 -4.009 -1.105 1.00 0.00 C ATOM 6 CG1 ILE A 1 -4.001 -3.491 -2.410 1.00 0.00 C ATOM 7 CG2 ILE A 1 -5.925 -3.230 -0.830 1.00 0.00 C ATOM 8 CD1 ILE A 1 -2.565 -4.000 -2.555 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.099 -4.781 1.246 1.00 0.00 H new ATOM 0 H2 ILE A 1 -3.710 -4.319 2.107 1.00 0.00 H new ATOM 0 H3 ILE A 1 -4.837 -3.146 1.620 1.00 0.00 H new ATOM 0 HA ILE A 1 -2.879 -4.637 -0.029 1.00 0.00 H new ATOM 0 HB ILE A 1 -4.858 -5.069 -1.213 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -4.597 -3.819 -3.262 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -4.009 -2.401 -2.416 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.604 -3.344 -1.675 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -6.399 -3.618 0.072 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.692 -2.174 -0.692 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.137 -3.623 -3.484 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.968 -3.650 -1.713 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -2.565 -5.090 -2.572 1.00 0.00 H new ATOM 22 N PHE A 2 -3.562 -1.490 -0.509 1.00 0.00 N ATOM 23 CA PHE A 2 -2.963 -0.156 -0.575 1.00 0.00 C ATOM 24 C PHE A 2 -2.436 0.278 0.791 1.00 0.00 C ATOM 25 O PHE A 2 -1.466 1.029 0.887 1.00 0.00 O ATOM 26 CB PHE A 2 -3.995 0.858 -1.076 1.00 0.00 C ATOM 27 CG PHE A 2 -4.545 0.393 -2.408 1.00 0.00 C ATOM 28 CD1 PHE A 2 -3.847 0.681 -3.587 1.00 0.00 C ATOM 29 CD2 PHE A 2 -5.750 -0.324 -2.473 1.00 0.00 C ATOM 30 CE1 PHE A 2 -4.347 0.261 -4.823 1.00 0.00 C ATOM 31 CE2 PHE A 2 -6.250 -0.745 -3.714 1.00 0.00 C ATOM 32 CZ PHE A 2 -5.546 -0.452 -4.889 1.00 0.00 C ATOM 0 H PHE A 2 -4.482 -1.563 -0.944 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.125 -0.196 -1.270 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.803 0.961 -0.351 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.535 1.841 -1.182 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -2.918 1.230 -3.541 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -6.292 -0.552 -1.567 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -3.805 0.488 -5.729 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -7.178 -1.295 -3.764 1.00 0.00 H new ATOM 0 HZ PHE A 2 -5.930 -0.777 -5.845 1.00 0.00 H new ATOM 42 N GLY A 3 -3.079 -0.219 1.837 1.00 0.00 N ATOM 43 CA GLY A 3 -2.687 0.101 3.206 1.00 0.00 C ATOM 44 C GLY A 3 -1.402 -0.614 3.574 1.00 0.00 C ATOM 45 O GLY A 3 -0.840 -0.392 4.644 1.00 0.00 O ATOM 0 H GLY A 3 -3.878 -0.849 1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.553 1.178 3.309 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.481 -0.189 3.894 1.00 0.00 H new ATOM 49 N ALA A 4 -0.939 -1.463 2.669 1.00 0.00 N ATOM 50 CA ALA A 4 0.293 -2.206 2.868 1.00 0.00 C ATOM 51 C ALA A 4 1.343 -1.677 1.908 1.00 0.00 C ATOM 52 O ALA A 4 2.543 -1.734 2.182 1.00 0.00 O ATOM 53 CB ALA A 4 0.055 -3.691 2.600 1.00 0.00 C ATOM 0 H ALA A 4 -1.404 -1.655 1.782 1.00 0.00 H new ATOM 0 HA ALA A 4 0.633 -2.084 3.896 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.984 -4.241 2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.705 -4.067 3.285 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.283 -3.826 1.573 1.00 0.00 H new ATOM 59 N ILE A 5 0.867 -1.154 0.782 1.00 0.00 N ATOM 60 CA ILE A 5 1.749 -0.599 -0.227 1.00 0.00 C ATOM 61 C ILE A 5 2.082 0.856 0.099 1.00 0.00 C ATOM 62 O ILE A 5 3.237 1.262 0.025 1.00 0.00 O ATOM 63 CB ILE A 5 1.105 -0.711 -1.624 1.00 0.00 C ATOM 64 CG1 ILE A 5 0.344 0.575 -1.976 1.00 0.00 C ATOM 65 CG2 ILE A 5 0.128 -1.890 -1.654 1.00 0.00 C ATOM 66 CD1 ILE A 5 -0.284 0.432 -3.366 1.00 0.00 C ATOM 0 H ILE A 5 -0.125 -1.105 0.550 1.00 0.00 H new ATOM 0 HA ILE A 5 2.677 -1.170 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 5 1.900 -0.867 -2.353 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.430 0.767 -1.233 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.022 1.428 -1.957 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.323 -1.963 -2.643 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.664 -2.812 -1.430 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.653 -1.734 -0.910 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.825 1.345 -3.617 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.500 0.260 -4.104 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.975 -0.411 -3.368 1.00 0.00 H new ATOM 78 N LEU A 6 1.069 1.637 0.468 1.00 0.00 N ATOM 79 CA LEU A 6 1.297 3.038 0.802 1.00 0.00 C ATOM 80 C LEU A 6 2.375 3.148 1.876 1.00 0.00 C ATOM 81 O LEU A 6 3.325 3.919 1.729 1.00 0.00 O ATOM 82 CB LEU A 6 0.000 3.704 1.281 1.00 0.00 C ATOM 83 CG LEU A 6 -0.775 4.242 0.072 1.00 0.00 C ATOM 84 CD1 LEU A 6 -2.188 4.632 0.497 1.00 0.00 C ATOM 85 CD2 LEU A 6 -0.066 5.475 -0.500 1.00 0.00 C ATOM 0 H LEU A 6 0.099 1.329 0.542 1.00 0.00 H new ATOM 0 HA LEU A 6 1.633 3.557 -0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.610 2.985 1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.229 4.516 1.971 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.821 3.464 -0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.735 5.014 -0.365 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.703 3.757 0.895 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.137 5.404 1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.624 5.850 -1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.011 6.250 0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.942 5.203 -0.813 1.00 0.00 H new ATOM 97 N PRO A 7 2.263 2.391 2.942 1.00 0.00 N ATOM 98 CA PRO A 7 3.275 2.420 4.031 1.00 0.00 C ATOM 99 C PRO A 7 4.684 2.173 3.509 1.00 0.00 C ATOM 100 O PRO A 7 5.620 2.886 3.872 1.00 0.00 O ATOM 101 CB PRO A 7 2.859 1.302 4.984 1.00 0.00 C ATOM 102 CG PRO A 7 1.433 0.996 4.667 1.00 0.00 C ATOM 103 CD PRO A 7 1.174 1.440 3.224 1.00 0.00 C ATOM 0 HA PRO A 7 3.305 3.397 4.513 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.486 0.421 4.848 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.969 1.614 6.023 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.236 -0.070 4.781 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.767 1.519 5.354 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.195 0.594 2.537 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.196 1.911 3.121 1.00 0.00 H new ATOM 111 N LEU A 8 4.831 1.160 2.662 1.00 0.00 N ATOM 112 CA LEU A 8 6.140 0.839 2.110 1.00 0.00 C ATOM 113 C LEU A 8 6.655 2.013 1.285 1.00 0.00 C ATOM 114 O LEU A 8 7.852 2.305 1.285 1.00 0.00 O ATOM 115 CB LEU A 8 6.069 -0.451 1.270 1.00 0.00 C ATOM 116 CG LEU A 8 5.912 -0.134 -0.227 1.00 0.00 C ATOM 117 CD1 LEU A 8 7.277 0.197 -0.841 1.00 0.00 C ATOM 118 CD2 LEU A 8 5.321 -1.347 -0.951 1.00 0.00 C ATOM 0 H LEU A 8 4.072 0.556 2.347 1.00 0.00 H new ATOM 0 HA LEU A 8 6.840 0.662 2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.973 -1.040 1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.230 -1.060 1.605 1.00 0.00 H new ATOM 0 HG LEU A 8 5.247 0.723 -0.336 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.155 0.420 -1.901 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.703 1.063 -0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.945 -0.656 -0.724 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.211 -1.120 -2.011 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.986 -2.202 -0.830 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.345 -1.584 -0.527 1.00 0.00 H new ATOM 130 N ALA A 9 5.737 2.701 0.610 1.00 0.00 N ATOM 131 CA ALA A 9 6.107 3.862 -0.188 1.00 0.00 C ATOM 132 C ALA A 9 6.726 4.895 0.731 1.00 0.00 C ATOM 133 O ALA A 9 7.737 5.521 0.408 1.00 0.00 O ATOM 134 CB ALA A 9 4.881 4.452 -0.884 1.00 0.00 C ATOM 0 H ALA A 9 4.742 2.476 0.600 1.00 0.00 H new ATOM 0 HA ALA A 9 6.820 3.564 -0.957 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.180 5.318 -1.475 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.438 3.702 -1.539 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.150 4.758 -0.136 1.00 0.00 H new ATOM 140 N LEU A 10 6.123 5.038 1.900 1.00 0.00 N ATOM 141 CA LEU A 10 6.631 5.963 2.900 1.00 0.00 C ATOM 142 C LEU A 10 8.022 5.506 3.320 1.00 0.00 C ATOM 143 O LEU A 10 8.924 6.314 3.536 1.00 0.00 O ATOM 144 CB LEU A 10 5.705 5.986 4.123 1.00 0.00 C ATOM 145 CG LEU A 10 4.906 7.297 4.161 1.00 0.00 C ATOM 146 CD1 LEU A 10 5.860 8.497 4.136 1.00 0.00 C ATOM 147 CD2 LEU A 10 3.965 7.367 2.950 1.00 0.00 C ATOM 0 H LEU A 10 5.285 4.528 2.179 1.00 0.00 H new ATOM 0 HA LEU A 10 6.674 6.968 2.480 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.022 5.137 4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.293 5.884 5.035 1.00 0.00 H new ATOM 0 HG LEU A 10 4.320 7.325 5.080 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.283 9.421 4.163 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.520 8.455 5.003 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.457 8.469 3.224 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.400 8.299 2.981 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.551 7.328 2.031 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.275 6.524 2.976 1.00 0.00 H new ATOM 159 N GLY A 11 8.186 4.193 3.418 1.00 0.00 N ATOM 160 CA GLY A 11 9.467 3.616 3.796 1.00 0.00 C ATOM 161 C GLY A 11 10.535 4.007 2.795 1.00 0.00 C ATOM 162 O GLY A 11 11.710 4.106 3.138 1.00 0.00 O ATOM 0 H GLY A 11 7.449 3.510 3.241 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.749 3.959 4.791 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.384 2.530 3.845 1.00 0.00 H new ATOM 166 N ALA A 12 10.123 4.252 1.556 1.00 0.00 N ATOM 167 CA ALA A 12 11.076 4.664 0.538 1.00 0.00 C ATOM 168 C ALA A 12 11.727 5.947 1.001 1.00 0.00 C ATOM 169 O ALA A 12 12.949 6.088 0.982 1.00 0.00 O ATOM 170 CB ALA A 12 10.378 4.883 -0.802 1.00 0.00 C ATOM 0 H ALA A 12 9.157 4.174 1.239 1.00 0.00 H new ATOM 0 HA ALA A 12 11.825 3.885 0.397 1.00 0.00 H new ATOM 0 HB1 ALA A 12 11.111 5.191 -1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.903 3.955 -1.121 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.621 5.660 -0.695 1.00 0.00 H new ATOM 176 N LEU A 13 10.892 6.869 1.466 1.00 0.00 N ATOM 177 CA LEU A 13 11.388 8.128 1.987 1.00 0.00 C ATOM 178 C LEU A 13 12.374 7.835 3.108 1.00 0.00 C ATOM 179 O LEU A 13 13.433 8.456 3.203 1.00 0.00 O ATOM 180 CB LEU A 13 10.227 8.984 2.518 1.00 0.00 C ATOM 181 CG LEU A 13 10.774 10.222 3.243 1.00 0.00 C ATOM 182 CD1 LEU A 13 11.511 11.119 2.245 1.00 0.00 C ATOM 183 CD2 LEU A 13 9.618 11.006 3.865 1.00 0.00 C ATOM 0 H LEU A 13 9.878 6.766 1.491 1.00 0.00 H new ATOM 0 HA LEU A 13 11.883 8.683 1.190 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.584 9.290 1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.613 8.395 3.199 1.00 0.00 H new ATOM 0 HG LEU A 13 11.462 9.903 4.026 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.898 11.997 2.762 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.338 10.566 1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.822 11.434 1.461 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.009 11.884 4.379 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.929 11.321 3.081 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.091 10.373 4.579 1.00 0.00 H new ATOM 195 N LYS A 14 12.029 6.864 3.951 1.00 0.00 N ATOM 196 CA LYS A 14 12.909 6.496 5.046 1.00 0.00 C ATOM 197 C LYS A 14 14.257 6.058 4.491 1.00 0.00 C ATOM 198 O LYS A 14 15.281 6.154 5.166 1.00 0.00 O ATOM 199 CB LYS A 14 12.287 5.360 5.871 1.00 0.00 C ATOM 200 CG LYS A 14 11.392 5.937 6.973 1.00 0.00 C ATOM 201 CD LYS A 14 10.127 6.538 6.356 1.00 0.00 C ATOM 202 CE LYS A 14 9.337 7.285 7.432 1.00 0.00 C ATOM 203 NZ LYS A 14 8.999 6.359 8.547 1.00 0.00 N1+ ATOM 0 H LYS A 14 11.162 6.329 3.896 1.00 0.00 H new ATOM 0 HA LYS A 14 13.049 7.360 5.695 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.703 4.707 5.222 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.074 4.749 6.314 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.124 5.154 7.683 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.934 6.701 7.530 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.393 7.219 5.547 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.513 5.750 5.921 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.922 8.124 7.809 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.425 7.700 7.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.237 6.772 9.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.684 5.448 8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.839 6.210 9.141 1.00 0.00 H new ATOM 217 N ASN A 15 14.252 5.583 3.252 1.00 0.00 N ATOM 218 CA ASN A 15 15.482 5.131 2.616 1.00 0.00 C ATOM 219 C ASN A 15 16.240 6.305 2.009 1.00 0.00 C ATOM 220 O ASN A 15 17.368 6.152 1.544 1.00 0.00 O ATOM 221 CB ASN A 15 15.175 4.107 1.523 1.00 0.00 C ATOM 222 CG ASN A 15 16.380 3.199 1.305 1.00 0.00 C ATOM 223 OD1 ASN A 15 17.457 3.448 1.848 1.00 0.00 O ATOM 224 ND2 ASN A 15 16.265 2.150 0.542 1.00 0.00 N ATOM 0 H ASN A 15 13.417 5.501 2.672 1.00 0.00 H new ATOM 0 HA ASN A 15 16.102 4.666 3.382 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.307 3.511 1.805 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.922 4.619 0.594 1.00 0.00 H new ATOM 0 HD21 ASN A 15 17.066 1.536 0.395 1.00 0.00 H new ATOM 0 HD22 ASN A 15 15.374 1.942 0.092 1.00 0.00 H new ATOM 231 N LEU A 16 15.612 7.474 2.015 1.00 0.00 N ATOM 232 CA LEU A 16 16.234 8.677 1.461 1.00 0.00 C ATOM 233 C LEU A 16 16.868 9.507 2.575 1.00 0.00 C ATOM 234 O LEU A 16 17.779 10.298 2.331 1.00 0.00 O ATOM 235 CB LEU A 16 15.177 9.519 0.724 1.00 0.00 C ATOM 236 CG LEU A 16 15.316 9.334 -0.796 1.00 0.00 C ATOM 237 CD1 LEU A 16 16.655 9.906 -1.270 1.00 0.00 C ATOM 238 CD2 LEU A 16 15.248 7.845 -1.147 1.00 0.00 C ATOM 0 H LEU A 16 14.676 7.618 2.395 1.00 0.00 H new ATOM 0 HA LEU A 16 17.012 8.377 0.758 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.178 9.223 1.044 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.295 10.571 0.982 1.00 0.00 H new ATOM 0 HG LEU A 16 14.501 9.861 -1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 16 16.747 9.772 -2.348 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.702 10.969 -1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 16 17.471 9.386 -0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.347 7.720 -2.225 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.058 7.315 -0.645 1.00 0.00 H new ATOM 0 HD23 LEU A 16 14.291 7.438 -0.821 1.00 0.00 H new ATOM 250 N ILE A 17 16.372 9.325 3.790 1.00 0.00 N ATOM 251 CA ILE A 17 16.880 10.070 4.937 1.00 0.00 C ATOM 252 C ILE A 17 17.824 9.214 5.777 1.00 0.00 C ATOM 253 O ILE A 17 18.905 9.664 6.168 1.00 0.00 O ATOM 254 CB ILE A 17 15.690 10.549 5.785 1.00 0.00 C ATOM 255 CG1 ILE A 17 16.195 11.353 6.989 1.00 0.00 C ATOM 256 CG2 ILE A 17 14.883 9.346 6.285 1.00 0.00 C ATOM 257 CD1 ILE A 17 16.539 12.783 6.562 1.00 0.00 C ATOM 0 H ILE A 17 15.621 8.671 4.009 1.00 0.00 H new ATOM 0 HA ILE A 17 17.449 10.929 4.580 1.00 0.00 H new ATOM 0 HB ILE A 17 15.053 11.181 5.166 1.00 0.00 H new ATOM 0 HG12 ILE A 17 15.433 11.372 7.769 1.00 0.00 H new ATOM 0 HG13 ILE A 17 17.075 10.871 7.414 1.00 0.00 H new ATOM 0 HG21 ILE A 17 14.042 9.696 6.885 1.00 0.00 H new ATOM 0 HG22 ILE A 17 14.510 8.779 5.432 1.00 0.00 H new ATOM 0 HG23 ILE A 17 15.522 8.707 6.894 1.00 0.00 H new ATOM 0 HD11 ILE A 17 16.896 13.344 7.425 1.00 0.00 H new ATOM 0 HD12 ILE A 17 17.316 12.758 5.798 1.00 0.00 H new ATOM 0 HD13 ILE A 17 15.649 13.266 6.158 1.00 0.00 H new ATOM 269 N LYS A 18 17.409 7.986 6.058 1.00 0.00 N ATOM 270 CA LYS A 18 18.210 7.071 6.863 1.00 0.00 C ATOM 271 C LYS A 18 18.511 7.691 8.221 1.00 0.00 C ATOM 272 O LYS A 18 17.670 7.657 9.118 1.00 0.00 O ATOM 273 CB LYS A 18 19.520 6.729 6.148 1.00 0.00 C ATOM 274 CG LYS A 18 19.214 6.070 4.801 1.00 0.00 C ATOM 275 CD LYS A 18 19.228 7.130 3.696 1.00 0.00 C ATOM 276 CE LYS A 18 20.041 6.616 2.506 1.00 0.00 C ATOM 277 NZ LYS A 18 19.491 5.307 2.059 1.00 0.00 N1+ ATOM 0 H LYS A 18 16.520 7.599 5.740 1.00 0.00 H new ATOM 0 HA LYS A 18 17.640 6.153 7.007 1.00 0.00 H new ATOM 0 HB2 LYS A 18 20.110 7.633 5.996 1.00 0.00 H new ATOM 0 HB3 LYS A 18 20.118 6.058 6.765 1.00 0.00 H new ATOM 0 HG2 LYS A 18 19.952 5.297 4.587 1.00 0.00 H new ATOM 0 HG3 LYS A 18 18.241 5.580 4.837 1.00 0.00 H new ATOM 0 HD2 LYS A 18 18.209 7.358 3.383 1.00 0.00 H new ATOM 0 HD3 LYS A 18 19.660 8.057 4.072 1.00 0.00 H new ATOM 0 HE2 LYS A 18 20.005 7.336 1.689 1.00 0.00 H new ATOM 0 HE3 LYS A 18 21.088 6.506 2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 19.876 5.070 1.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 19.758 4.568 2.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 18.454 5.367 2.002 1.00 0.00 H new HETATM 291 N NH2 A 19 19.660 8.265 8.426 1.00 0.00 N TER 294 NH2 A 19