USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 160 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 : A 7 ASN :FLIP amide:sc= -0.505 F(o=-2,f=-0.5) USER MOD Single : A 9 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.173) USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= -0.246! (180deg=-3.45!) USER MOD Single : A 17 LYS NZ :NH3+ -143:sc= -0.501 (180deg=-1.92!) USER MOD ----------------------------------------------------------------- ATOM 42 N PRO A 3 5.824 0.372 -0.596 1.00 0.00 N ATOM 43 CA PRO A 3 5.448 0.345 0.846 1.00 0.00 C ATOM 44 C PRO A 3 6.634 0.676 1.746 1.00 0.00 C ATOM 45 O PRO A 3 7.791 0.395 1.412 1.00 0.00 O ATOM 46 CB PRO A 3 4.935 -1.080 1.094 1.00 0.00 C ATOM 47 CG PRO A 3 5.286 -1.879 -0.122 1.00 0.00 C ATOM 48 CD PRO A 3 5.498 -0.893 -1.272 1.00 0.00 C ATOM 0 HA PRO A 3 4.694 1.097 1.080 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.395 -1.508 1.985 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.858 -1.080 1.260 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.188 -2.466 0.052 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.489 -2.583 -0.362 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.305 -1.214 -1.930 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.603 -0.798 -1.888 1.00 0.00 H new ATOM 56 N ILE A 4 6.336 1.283 2.883 1.00 0.00 N ATOM 57 CA ILE A 4 7.371 1.673 3.835 1.00 0.00 C ATOM 58 C ILE A 4 8.271 0.491 4.186 1.00 0.00 C ATOM 59 O ILE A 4 9.407 0.679 4.605 1.00 0.00 O ATOM 60 CB ILE A 4 6.732 2.229 5.118 1.00 0.00 C ATOM 61 CG1 ILE A 4 5.514 3.098 4.773 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.757 3.086 5.871 1.00 0.00 C ATOM 63 CD1 ILE A 4 5.905 4.148 3.734 1.00 0.00 C ATOM 0 H ILE A 4 5.386 1.518 3.172 1.00 0.00 H new ATOM 0 HA ILE A 4 7.980 2.446 3.366 1.00 0.00 H new ATOM 0 HB ILE A 4 6.413 1.393 5.741 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.708 2.474 4.387 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.137 3.585 5.672 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.304 3.480 6.781 1.00 0.00 H new ATOM 0 HG22 ILE A 4 8.621 2.475 6.132 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.076 3.913 5.237 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.037 4.762 3.493 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.696 4.781 4.136 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.261 3.652 2.831 1.00 0.00 H new ATOM 75 N ILE A 5 7.757 -0.718 4.027 1.00 0.00 N ATOM 76 CA ILE A 5 8.528 -1.914 4.355 1.00 0.00 C ATOM 77 C ILE A 5 9.744 -2.067 3.445 1.00 0.00 C ATOM 78 O ILE A 5 10.819 -2.461 3.897 1.00 0.00 O ATOM 79 CB ILE A 5 7.639 -3.164 4.227 1.00 0.00 C ATOM 80 CG1 ILE A 5 6.228 -2.864 4.761 1.00 0.00 C ATOM 81 CG2 ILE A 5 8.245 -4.315 5.038 1.00 0.00 C ATOM 82 CD1 ILE A 5 6.321 -2.307 6.184 1.00 0.00 C ATOM 0 H ILE A 5 6.817 -0.900 3.676 1.00 0.00 H new ATOM 0 HA ILE A 5 8.879 -1.808 5.382 1.00 0.00 H new ATOM 0 HB ILE A 5 7.578 -3.445 3.176 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.728 -2.146 4.111 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.626 -3.772 4.755 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.613 -5.198 4.945 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.242 -4.541 4.660 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.312 -4.026 6.087 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.319 -2.096 6.558 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.803 -3.040 6.831 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.907 -1.388 6.177 1.00 0.00 H new ATOM 94 N ILE A 6 9.578 -1.781 2.159 1.00 0.00 N ATOM 95 CA ILE A 6 10.687 -1.933 1.223 1.00 0.00 C ATOM 96 C ILE A 6 11.752 -0.869 1.454 1.00 0.00 C ATOM 97 O ILE A 6 12.930 -1.086 1.168 1.00 0.00 O ATOM 98 CB ILE A 6 10.187 -1.867 -0.228 1.00 0.00 C ATOM 99 CG1 ILE A 6 8.718 -2.311 -0.304 1.00 0.00 C ATOM 100 CG2 ILE A 6 11.031 -2.800 -1.103 1.00 0.00 C ATOM 101 CD1 ILE A 6 8.541 -3.661 0.401 1.00 0.00 C ATOM 0 H ILE A 6 8.706 -1.449 1.746 1.00 0.00 H new ATOM 0 HA ILE A 6 11.134 -2.912 1.398 1.00 0.00 H new ATOM 0 HB ILE A 6 10.274 -0.840 -0.582 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.078 -1.561 0.162 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.407 -2.392 -1.346 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.676 -2.753 -2.133 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.075 -2.489 -1.065 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.943 -3.822 -0.735 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.497 -3.968 0.342 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.167 -4.410 -0.084 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.833 -3.566 1.447 1.00 0.00 H new ATOM 113 N ASN A 7 11.334 0.273 1.972 1.00 0.00 N ATOM 114 CA ASN A 7 12.266 1.371 2.232 1.00 0.00 C ATOM 115 C ASN A 7 13.359 0.917 3.192 1.00 0.00 C ATOM 116 O ASN A 7 14.541 1.181 2.973 1.00 0.00 O ATOM 117 CB ASN A 7 11.522 2.575 2.821 1.00 0.00 C ATOM 118 CG ASN A 7 10.605 3.181 1.768 1.00 0.00 C ATOM 119 OD1 ASN A 7 9.437 2.648 1.558 1.00 0.00 O flip ATOM 120 ND2 ASN A 7 10.968 4.157 1.110 1.00 0.00 N flip ATOM 0 H ASN A 7 10.365 0.469 2.221 1.00 0.00 H new ATOM 0 HA ASN A 7 12.723 1.668 1.288 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.939 2.265 3.689 1.00 0.00 H new ATOM 0 HB3 ASN A 7 12.237 3.322 3.167 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.884 4.573 1.277 1.00 0.00 H new ATOM 0 HD22 ASN A 7 10.352 4.550 0.398 1.00 0.00 H new ATOM 127 N LEU A 8 12.956 0.225 4.247 1.00 0.00 N ATOM 128 CA LEU A 8 13.909 -0.279 5.228 1.00 0.00 C ATOM 129 C LEU A 8 15.025 -1.022 4.517 1.00 0.00 C ATOM 130 O LEU A 8 16.213 -0.794 4.765 1.00 0.00 O ATOM 131 CB LEU A 8 13.208 -1.246 6.179 1.00 0.00 C ATOM 132 CG LEU A 8 12.328 -0.496 7.188 1.00 0.00 C ATOM 133 CD1 LEU A 8 11.747 0.777 6.563 1.00 0.00 C ATOM 134 CD2 LEU A 8 11.180 -1.415 7.615 1.00 0.00 C ATOM 0 H LEU A 8 11.981 -0.000 4.446 1.00 0.00 H new ATOM 0 HA LEU A 8 14.317 0.562 5.789 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.596 -1.943 5.606 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.952 -1.839 6.712 1.00 0.00 H new ATOM 0 HG LEU A 8 12.935 -0.214 8.048 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.127 1.292 7.297 1.00 0.00 H new ATOM 0 HD12 LEU A 8 12.560 1.433 6.251 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.141 0.513 5.697 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.545 -0.895 8.333 1.00 0.00 H new ATOM 0 HD22 LEU A 8 10.590 -1.690 6.741 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.587 -2.315 8.076 1.00 0.00 H new ATOM 146 N LYS A 9 14.617 -1.914 3.623 1.00 0.00 N ATOM 147 CA LYS A 9 15.562 -2.707 2.851 1.00 0.00 C ATOM 148 C LYS A 9 16.255 -1.815 1.843 1.00 0.00 C ATOM 149 O LYS A 9 17.469 -1.899 1.646 1.00 0.00 O ATOM 150 CB LYS A 9 14.830 -3.846 2.127 1.00 0.00 C ATOM 151 CG LYS A 9 14.750 -5.098 3.025 1.00 0.00 C ATOM 152 CD LYS A 9 14.406 -4.715 4.482 1.00 0.00 C ATOM 153 CE LYS A 9 12.922 -4.340 4.592 1.00 0.00 C ATOM 154 NZ LYS A 9 12.110 -5.575 4.703 1.00 0.00 N1+ ATOM 0 H LYS A 9 13.637 -2.106 3.415 1.00 0.00 H new ATOM 0 HA LYS A 9 16.302 -3.141 3.523 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.825 -3.524 1.853 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.350 -4.089 1.201 1.00 0.00 H new ATOM 0 HG2 LYS A 9 13.994 -5.780 2.637 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.702 -5.629 3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.629 -5.549 5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.026 -3.877 4.802 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.759 -3.705 5.463 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.614 -3.767 3.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.179 -5.418 4.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.594 -6.354 4.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.987 -5.820 5.706 1.00 0.00 H new ATOM 168 N ALA A 10 15.480 -0.940 1.223 1.00 0.00 N ATOM 169 CA ALA A 10 16.025 -0.011 0.253 1.00 0.00 C ATOM 170 C ALA A 10 17.160 0.779 0.892 1.00 0.00 C ATOM 171 O ALA A 10 18.235 0.933 0.310 1.00 0.00 O ATOM 172 CB ALA A 10 14.930 0.950 -0.199 1.00 0.00 C ATOM 0 H ALA A 10 14.475 -0.855 1.375 1.00 0.00 H new ATOM 0 HA ALA A 10 16.404 -0.562 -0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.338 1.649 -0.929 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.116 0.386 -0.653 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.553 1.502 0.662 1.00 0.00 H new ATOM 178 N LEU A 11 16.912 1.263 2.105 1.00 0.00 N ATOM 179 CA LEU A 11 17.918 2.028 2.833 1.00 0.00 C ATOM 180 C LEU A 11 19.154 1.169 3.056 1.00 0.00 C ATOM 181 O LEU A 11 20.286 1.651 2.963 1.00 0.00 O ATOM 182 CB LEU A 11 17.359 2.488 4.184 1.00 0.00 C ATOM 183 CG LEU A 11 16.885 3.945 4.089 1.00 0.00 C ATOM 184 CD1 LEU A 11 15.456 3.988 3.537 1.00 0.00 C ATOM 185 CD2 LEU A 11 16.920 4.576 5.486 1.00 0.00 C ATOM 0 H LEU A 11 16.030 1.140 2.602 1.00 0.00 H new ATOM 0 HA LEU A 11 18.187 2.905 2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.530 1.846 4.481 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.125 2.396 4.954 1.00 0.00 H new ATOM 0 HG LEU A 11 17.541 4.501 3.420 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.123 5.024 3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.435 3.536 2.545 1.00 0.00 H new ATOM 0 HD13 LEU A 11 14.792 3.435 4.202 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.584 5.611 5.426 1.00 0.00 H new ATOM 0 HD22 LEU A 11 16.262 4.019 6.153 1.00 0.00 H new ATOM 0 HD23 LEU A 11 17.939 4.547 5.873 1.00 0.00 H new ATOM 197 N ALA A 12 18.931 -0.112 3.330 1.00 0.00 N ATOM 198 CA ALA A 12 20.039 -1.035 3.539 1.00 0.00 C ATOM 199 C ALA A 12 20.756 -1.248 2.215 1.00 0.00 C ATOM 200 O ALA A 12 21.987 -1.216 2.148 1.00 0.00 O ATOM 201 CB ALA A 12 19.530 -2.374 4.074 1.00 0.00 C ATOM 0 H ALA A 12 18.004 -0.530 3.412 1.00 0.00 H new ATOM 0 HA ALA A 12 20.726 -0.613 4.273 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.372 -3.050 4.224 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.019 -2.216 5.023 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.836 -2.812 3.357 1.00 0.00 H new ATOM 207 N ALA A 13 19.972 -1.443 1.156 1.00 0.00 N ATOM 208 CA ALA A 13 20.537 -1.631 -0.173 1.00 0.00 C ATOM 209 C ALA A 13 21.340 -0.395 -0.542 1.00 0.00 C ATOM 210 O ALA A 13 22.474 -0.494 -1.020 1.00 0.00 O ATOM 211 CB ALA A 13 19.423 -1.851 -1.202 1.00 0.00 C ATOM 0 H ALA A 13 18.953 -1.474 1.194 1.00 0.00 H new ATOM 0 HA ALA A 13 21.182 -2.510 -0.171 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.862 -1.990 -2.190 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.849 -2.737 -0.933 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.764 -0.983 -1.217 1.00 0.00 H new ATOM 217 N LEU A 14 20.750 0.770 -0.289 1.00 0.00 N ATOM 218 CA LEU A 14 21.410 2.031 -0.562 1.00 0.00 C ATOM 219 C LEU A 14 22.727 2.086 0.197 1.00 0.00 C ATOM 220 O LEU A 14 23.780 2.355 -0.378 1.00 0.00 O ATOM 221 CB LEU A 14 20.486 3.173 -0.125 1.00 0.00 C ATOM 222 CG LEU A 14 21.288 4.442 0.184 1.00 0.00 C ATOM 223 CD1 LEU A 14 20.398 5.652 -0.049 1.00 0.00 C ATOM 224 CD2 LEU A 14 21.738 4.438 1.649 1.00 0.00 C ATOM 0 H LEU A 14 19.814 0.861 0.106 1.00 0.00 H new ATOM 0 HA LEU A 14 21.621 2.128 -1.627 1.00 0.00 H new ATOM 0 HB2 LEU A 14 19.761 3.380 -0.912 1.00 0.00 H new ATOM 0 HB3 LEU A 14 19.922 2.871 0.757 1.00 0.00 H new ATOM 0 HG LEU A 14 22.165 4.479 -0.462 1.00 0.00 H new ATOM 0 HD11 LEU A 14 20.957 6.562 0.168 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.069 5.667 -1.088 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.529 5.596 0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.307 5.344 1.857 1.00 0.00 H new ATOM 0 HD22 LEU A 14 20.863 4.401 2.298 1.00 0.00 H new ATOM 0 HD23 LEU A 14 22.364 3.566 1.835 1.00 0.00 H new ATOM 236 N ALA A 15 22.659 1.813 1.495 1.00 0.00 N ATOM 237 CA ALA A 15 23.854 1.821 2.329 1.00 0.00 C ATOM 238 C ALA A 15 24.893 0.878 1.750 1.00 0.00 C ATOM 239 O ALA A 15 26.075 1.207 1.680 1.00 0.00 O ATOM 240 CB ALA A 15 23.508 1.385 3.755 1.00 0.00 C ATOM 0 H ALA A 15 21.796 1.585 1.989 1.00 0.00 H new ATOM 0 HA ALA A 15 24.256 2.834 2.354 1.00 0.00 H new ATOM 0 HB1 ALA A 15 24.410 1.395 4.367 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.774 2.072 4.177 1.00 0.00 H new ATOM 0 HB3 ALA A 15 23.093 0.377 3.737 1.00 0.00 H new ATOM 246 N LYS A 16 24.447 -0.295 1.325 1.00 0.00 N ATOM 247 CA LYS A 16 25.361 -1.266 0.748 1.00 0.00 C ATOM 248 C LYS A 16 25.767 -0.851 -0.661 1.00 0.00 C ATOM 249 O LYS A 16 26.789 -1.302 -1.176 1.00 0.00 O ATOM 250 CB LYS A 16 24.722 -2.653 0.726 1.00 0.00 C ATOM 251 CG LYS A 16 25.229 -3.461 1.924 1.00 0.00 C ATOM 252 CD LYS A 16 24.744 -2.818 3.236 1.00 0.00 C ATOM 253 CE LYS A 16 25.869 -2.008 3.899 1.00 0.00 C ATOM 254 NZ LYS A 16 27.187 -2.671 3.681 1.00 0.00 N1+ ATOM 0 H LYS A 16 23.473 -0.593 1.368 1.00 0.00 H new ATOM 0 HA LYS A 16 26.256 -1.303 1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 16 23.636 -2.567 0.764 1.00 0.00 H new ATOM 0 HB3 LYS A 16 24.969 -3.165 -0.204 1.00 0.00 H new ATOM 0 HG2 LYS A 16 24.870 -4.488 1.858 1.00 0.00 H new ATOM 0 HG3 LYS A 16 26.318 -3.502 1.911 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.893 -2.168 3.034 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.398 -3.593 3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.890 -0.999 3.487 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.675 -1.912 4.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.854 -2.368 4.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 27.068 -3.703 3.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 27.559 -2.405 2.747 1.00 0.00 H new ATOM 268 N LYS A 17 24.981 0.020 -1.278 1.00 0.00 N ATOM 269 CA LYS A 17 25.302 0.482 -2.621 1.00 0.00 C ATOM 270 C LYS A 17 26.535 1.369 -2.567 1.00 0.00 C ATOM 271 O LYS A 17 27.410 1.293 -3.430 1.00 0.00 O ATOM 272 CB LYS A 17 24.122 1.268 -3.205 1.00 0.00 C ATOM 273 CG LYS A 17 24.450 1.716 -4.633 1.00 0.00 C ATOM 274 CD LYS A 17 25.047 3.131 -4.602 1.00 0.00 C ATOM 275 CE LYS A 17 23.930 4.176 -4.692 1.00 0.00 C ATOM 276 NZ LYS A 17 23.070 3.879 -5.869 1.00 0.00 N1+ ATOM 0 H LYS A 17 24.130 0.416 -0.878 1.00 0.00 H new ATOM 0 HA LYS A 17 25.500 -0.379 -3.259 1.00 0.00 H new ATOM 0 HB2 LYS A 17 23.226 0.648 -3.206 1.00 0.00 H new ATOM 0 HB3 LYS A 17 23.908 2.137 -2.582 1.00 0.00 H new ATOM 0 HG2 LYS A 17 25.156 1.022 -5.090 1.00 0.00 H new ATOM 0 HG3 LYS A 17 23.548 1.704 -5.245 1.00 0.00 H new ATOM 0 HD2 LYS A 17 25.616 3.274 -3.683 1.00 0.00 H new ATOM 0 HD3 LYS A 17 25.743 3.259 -5.431 1.00 0.00 H new ATOM 0 HE2 LYS A 17 23.333 4.166 -3.780 1.00 0.00 H new ATOM 0 HE3 LYS A 17 24.357 5.175 -4.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 22.768 4.770 -6.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 23.607 3.314 -6.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 22.233 3.345 -5.561 1.00 0.00 H new ATOM 290 N ILE A 18 26.591 2.210 -1.547 1.00 0.00 N ATOM 291 CA ILE A 18 27.716 3.118 -1.374 1.00 0.00 C ATOM 292 C ILE A 18 28.756 2.507 -0.442 1.00 0.00 C ATOM 293 O ILE A 18 29.836 3.069 -0.253 1.00 0.00 O ATOM 294 CB ILE A 18 27.216 4.457 -0.816 1.00 0.00 C ATOM 295 CG1 ILE A 18 26.754 4.280 0.641 1.00 0.00 C ATOM 296 CG2 ILE A 18 26.049 4.948 -1.669 1.00 0.00 C ATOM 297 CD1 ILE A 18 25.352 4.873 0.840 1.00 0.00 C ATOM 0 H ILE A 18 25.873 2.284 -0.827 1.00 0.00 H new ATOM 0 HA ILE A 18 28.187 3.290 -2.342 1.00 0.00 H new ATOM 0 HB ILE A 18 28.025 5.187 -0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.747 3.221 0.900 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.460 4.768 1.314 1.00 0.00 H new ATOM 0 HG21 ILE A 18 25.688 5.899 -1.279 1.00 0.00 H new ATOM 0 HG22 ILE A 18 26.381 5.081 -2.699 1.00 0.00 H new ATOM 0 HG23 ILE A 18 25.243 4.215 -1.640 1.00 0.00 H new ATOM 0 HD11 ILE A 18 25.044 4.738 1.877 1.00 0.00 H new ATOM 0 HD12 ILE A 18 25.370 5.937 0.603 1.00 0.00 H new ATOM 0 HD13 ILE A 18 24.646 4.366 0.182 1.00 0.00 H new ATOM 309 N LEU A 19 28.419 1.356 0.136 1.00 0.00 N ATOM 310 CA LEU A 19 29.319 0.672 1.052 1.00 0.00 C ATOM 311 C LEU A 19 28.978 -0.817 1.103 1.00 0.00 C ATOM 312 O LEU A 19 28.349 -1.292 2.058 1.00 0.00 O ATOM 313 CB LEU A 19 29.196 1.285 2.450 1.00 0.00 C ATOM 314 CG LEU A 19 30.407 2.185 2.731 1.00 0.00 C ATOM 315 CD1 LEU A 19 30.058 3.208 3.813 1.00 0.00 C ATOM 316 CD2 LEU A 19 31.581 1.328 3.205 1.00 0.00 C ATOM 0 H LEU A 19 27.529 0.881 -0.016 1.00 0.00 H new ATOM 0 HA LEU A 19 30.344 0.787 0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.276 1.865 2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.136 0.496 3.199 1.00 0.00 H new ATOM 0 HG LEU A 19 30.681 2.710 1.816 1.00 0.00 H new ATOM 0 HD11 LEU A 19 30.923 3.843 4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.224 3.824 3.476 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.778 2.688 4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 19 32.441 1.967 3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 19 31.302 0.801 4.117 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.839 0.604 2.432 1.00 0.00 H new