USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=2 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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -158:sc= -0.163! (180deg=-2.78!) USER MOD Single : A 17 LYS NZ :NH3+ -163:sc= -0.0499 (180deg=-0.455) USER MOD ----------------------------------------------------------------- ATOM 42 N PRO A 3 6.235 0.640 -1.039 1.00 0.00 N ATOM 43 CA PRO A 3 5.767 0.352 0.344 1.00 0.00 C ATOM 44 C PRO A 3 6.850 0.684 1.367 1.00 0.00 C ATOM 45 O PRO A 3 8.030 0.400 1.149 1.00 0.00 O ATOM 46 CB PRO A 3 5.455 -1.148 0.343 1.00 0.00 C ATOM 47 CG PRO A 3 6.179 -1.719 -0.834 1.00 0.00 C ATOM 48 CD PRO A 3 6.362 -0.588 -1.844 1.00 0.00 C ATOM 0 HA PRO A 3 4.900 0.952 0.619 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.787 -1.616 1.270 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.382 -1.323 0.264 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.144 -2.125 -0.532 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.612 -2.539 -1.274 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.334 -0.645 -2.333 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.607 -0.629 -2.629 1.00 0.00 H new ATOM 56 N ILE A 4 6.443 1.288 2.472 1.00 0.00 N ATOM 57 CA ILE A 4 7.381 1.674 3.524 1.00 0.00 C ATOM 58 C ILE A 4 8.235 0.485 3.954 1.00 0.00 C ATOM 59 O ILE A 4 9.334 0.655 4.481 1.00 0.00 O ATOM 60 CB ILE A 4 6.618 2.236 4.736 1.00 0.00 C ATOM 61 CG1 ILE A 4 5.473 3.145 4.260 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.572 3.053 5.612 1.00 0.00 C ATOM 63 CD1 ILE A 4 6.028 4.239 3.341 1.00 0.00 C ATOM 0 H ILE A 4 5.470 1.523 2.667 1.00 0.00 H new ATOM 0 HA ILE A 4 8.039 2.446 3.126 1.00 0.00 H new ATOM 0 HB ILE A 4 6.209 1.405 5.311 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.725 2.556 3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.974 3.596 5.118 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.029 3.450 6.470 1.00 0.00 H new ATOM 0 HG22 ILE A 4 8.383 2.414 5.960 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.984 3.878 5.030 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.213 4.881 3.006 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.759 4.836 3.886 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.507 3.779 2.476 1.00 0.00 H new ATOM 75 N ILE A 5 7.734 -0.715 3.713 1.00 0.00 N ATOM 76 CA ILE A 5 8.467 -1.920 4.079 1.00 0.00 C ATOM 77 C ILE A 5 9.755 -2.017 3.262 1.00 0.00 C ATOM 78 O ILE A 5 10.751 -2.587 3.716 1.00 0.00 O ATOM 79 CB ILE A 5 7.598 -3.158 3.819 1.00 0.00 C ATOM 80 CG1 ILE A 5 6.160 -2.906 4.303 1.00 0.00 C ATOM 81 CG2 ILE A 5 8.172 -4.361 4.572 1.00 0.00 C ATOM 82 CD1 ILE A 5 5.169 -3.486 3.294 1.00 0.00 C ATOM 0 H ILE A 5 6.831 -0.883 3.270 1.00 0.00 H new ATOM 0 HA ILE A 5 8.718 -1.872 5.139 1.00 0.00 H new ATOM 0 HB ILE A 5 7.591 -3.361 2.748 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.009 -3.364 5.280 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.988 -1.836 4.423 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.552 -5.237 4.384 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.188 -4.555 4.228 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.186 -4.148 5.641 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.151 -3.306 3.639 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.314 -3.007 2.326 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.335 -4.559 3.197 1.00 0.00 H new ATOM 94 N ILE A 6 9.726 -1.462 2.058 1.00 0.00 N ATOM 95 CA ILE A 6 10.885 -1.497 1.186 1.00 0.00 C ATOM 96 C ILE A 6 11.865 -0.386 1.547 1.00 0.00 C ATOM 97 O ILE A 6 13.057 -0.476 1.251 1.00 0.00 O ATOM 98 CB ILE A 6 10.440 -1.378 -0.284 1.00 0.00 C ATOM 99 CG1 ILE A 6 9.914 -2.731 -0.790 1.00 0.00 C ATOM 100 CG2 ILE A 6 11.622 -0.959 -1.159 1.00 0.00 C ATOM 101 CD1 ILE A 6 9.103 -3.435 0.300 1.00 0.00 C ATOM 0 H ILE A 6 8.914 -0.984 1.667 1.00 0.00 H new ATOM 0 HA ILE A 6 11.396 -2.450 1.320 1.00 0.00 H new ATOM 0 HB ILE A 6 9.651 -0.629 -0.342 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.292 -2.579 -1.672 1.00 0.00 H new ATOM 0 HG13 ILE A 6 10.750 -3.362 -1.094 1.00 0.00 H new ATOM 0 HG21 ILE A 6 11.296 -0.878 -2.196 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.001 0.006 -0.821 1.00 0.00 H new ATOM 0 HG23 ILE A 6 12.413 -1.706 -1.084 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.739 -4.391 -0.077 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.736 -3.606 1.171 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.256 -2.811 0.584 1.00 0.00 H new ATOM 113 N ASN A 7 11.368 0.651 2.206 1.00 0.00 N ATOM 114 CA ASN A 7 12.228 1.763 2.611 1.00 0.00 C ATOM 115 C ASN A 7 13.362 1.236 3.467 1.00 0.00 C ATOM 116 O ASN A 7 14.526 1.582 3.275 1.00 0.00 O ATOM 117 CB ASN A 7 11.432 2.780 3.424 1.00 0.00 C ATOM 118 CG ASN A 7 11.436 4.138 2.725 1.00 0.00 C ATOM 119 OD1 ASN A 7 10.799 4.304 1.683 1.00 0.00 O ATOM 120 ND2 ASN A 7 12.119 5.123 3.229 1.00 0.00 N ATOM 0 H ASN A 7 10.388 0.749 2.471 1.00 0.00 H new ATOM 0 HA ASN A 7 12.622 2.244 1.716 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.407 2.432 3.551 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.862 2.875 4.421 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.127 6.030 2.762 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.647 4.989 4.091 1.00 0.00 H new ATOM 127 N LEU A 8 13.000 0.383 4.403 1.00 0.00 N ATOM 128 CA LEU A 8 13.963 -0.229 5.297 1.00 0.00 C ATOM 129 C LEU A 8 15.047 -0.919 4.488 1.00 0.00 C ATOM 130 O LEU A 8 16.243 -0.679 4.668 1.00 0.00 O ATOM 131 CB LEU A 8 13.240 -1.272 6.136 1.00 0.00 C ATOM 132 CG LEU A 8 12.552 -0.629 7.339 1.00 0.00 C ATOM 133 CD1 LEU A 8 11.822 0.648 6.918 1.00 0.00 C ATOM 134 CD2 LEU A 8 11.542 -1.625 7.896 1.00 0.00 C ATOM 0 H LEU A 8 12.035 0.095 4.566 1.00 0.00 H new ATOM 0 HA LEU A 8 14.415 0.533 5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.501 -1.788 5.523 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.951 -2.024 6.479 1.00 0.00 H new ATOM 0 HG LEU A 8 13.297 -0.370 8.092 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.337 1.093 7.787 1.00 0.00 H new ATOM 0 HD12 LEU A 8 12.538 1.355 6.500 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.070 0.406 6.167 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.037 -1.188 8.757 1.00 0.00 H new ATOM 0 HD22 LEU A 8 10.807 -1.866 7.128 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.059 -2.535 8.202 1.00 0.00 H new ATOM 146 N LYS A 9 14.596 -1.766 3.574 1.00 0.00 N ATOM 147 CA LYS A 9 15.498 -2.502 2.701 1.00 0.00 C ATOM 148 C LYS A 9 16.281 -1.514 1.859 1.00 0.00 C ATOM 149 O LYS A 9 17.489 -1.645 1.668 1.00 0.00 O ATOM 150 CB LYS A 9 14.703 -3.443 1.782 1.00 0.00 C ATOM 151 CG LYS A 9 13.489 -4.022 2.523 1.00 0.00 C ATOM 152 CD LYS A 9 13.955 -4.769 3.774 1.00 0.00 C ATOM 153 CE LYS A 9 12.876 -4.687 4.855 1.00 0.00 C ATOM 154 NZ LYS A 9 13.427 -5.202 6.135 1.00 0.00 N1+ ATOM 0 H LYS A 9 13.607 -1.961 3.418 1.00 0.00 H new ATOM 0 HA LYS A 9 16.178 -3.100 3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.371 -2.901 0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.346 -4.253 1.437 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.804 -3.221 2.800 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.940 -4.698 1.868 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.162 -5.811 3.531 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.886 -4.337 4.142 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.544 -3.656 4.977 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.004 -5.270 4.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.697 -5.148 6.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.723 -6.191 6.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.247 -4.627 6.416 1.00 0.00 H new ATOM 168 N ALA A 10 15.567 -0.510 1.377 1.00 0.00 N ATOM 169 CA ALA A 10 16.162 0.533 0.566 1.00 0.00 C ATOM 170 C ALA A 10 17.331 1.167 1.309 1.00 0.00 C ATOM 171 O ALA A 10 18.388 1.415 0.726 1.00 0.00 O ATOM 172 CB ALA A 10 15.105 1.592 0.259 1.00 0.00 C ATOM 0 H ALA A 10 14.566 -0.397 1.537 1.00 0.00 H new ATOM 0 HA ALA A 10 16.531 0.104 -0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.546 2.380 -0.351 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.278 1.134 -0.283 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.736 2.019 1.192 1.00 0.00 H new ATOM 178 N LEU A 11 17.138 1.416 2.601 1.00 0.00 N ATOM 179 CA LEU A 11 18.194 2.014 3.411 1.00 0.00 C ATOM 180 C LEU A 11 19.420 1.109 3.408 1.00 0.00 C ATOM 181 O LEU A 11 20.541 1.563 3.159 1.00 0.00 O ATOM 182 CB LEU A 11 17.703 2.222 4.850 1.00 0.00 C ATOM 183 CG LEU A 11 18.806 2.878 5.689 1.00 0.00 C ATOM 184 CD1 LEU A 11 18.175 3.809 6.725 1.00 0.00 C ATOM 185 CD2 LEU A 11 19.620 1.794 6.410 1.00 0.00 C ATOM 0 H LEU A 11 16.273 1.216 3.104 1.00 0.00 H new ATOM 0 HA LEU A 11 18.461 2.982 2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.811 2.849 4.852 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.421 1.265 5.289 1.00 0.00 H new ATOM 0 HG LEU A 11 19.463 3.451 5.034 1.00 0.00 H new ATOM 0 HD11 LEU A 11 18.960 4.275 7.321 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.598 4.582 6.216 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.517 3.235 7.377 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.403 2.263 7.006 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.963 1.219 7.063 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.073 1.129 5.674 1.00 0.00 H new ATOM 197 N ALA A 12 19.204 -0.178 3.660 1.00 0.00 N ATOM 198 CA ALA A 12 20.302 -1.135 3.661 1.00 0.00 C ATOM 199 C ALA A 12 20.874 -1.236 2.255 1.00 0.00 C ATOM 200 O ALA A 12 22.091 -1.232 2.056 1.00 0.00 O ATOM 201 CB ALA A 12 19.813 -2.512 4.130 1.00 0.00 C ATOM 0 H ALA A 12 18.288 -0.578 3.864 1.00 0.00 H new ATOM 0 HA ALA A 12 21.076 -0.794 4.349 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.646 -3.215 4.125 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.413 -2.431 5.141 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.033 -2.869 3.458 1.00 0.00 H new ATOM 207 N ALA A 13 19.977 -1.294 1.276 1.00 0.00 N ATOM 208 CA ALA A 13 20.390 -1.374 -0.114 1.00 0.00 C ATOM 209 C ALA A 13 21.230 -0.155 -0.455 1.00 0.00 C ATOM 210 O ALA A 13 22.206 -0.246 -1.204 1.00 0.00 O ATOM 211 CB ALA A 13 19.162 -1.432 -1.030 1.00 0.00 C ATOM 0 H ALA A 13 18.967 -1.287 1.421 1.00 0.00 H new ATOM 0 HA ALA A 13 20.978 -2.279 -0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.486 -1.492 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.566 -2.311 -0.784 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.560 -0.534 -0.889 1.00 0.00 H new ATOM 217 N LEU A 14 20.852 0.986 0.111 1.00 0.00 N ATOM 218 CA LEU A 14 21.578 2.220 -0.120 1.00 0.00 C ATOM 219 C LEU A 14 23.009 2.058 0.360 1.00 0.00 C ATOM 220 O LEU A 14 23.964 2.265 -0.393 1.00 0.00 O ATOM 221 CB LEU A 14 20.902 3.354 0.652 1.00 0.00 C ATOM 222 CG LEU A 14 21.544 4.702 0.314 1.00 0.00 C ATOM 223 CD1 LEU A 14 20.594 5.813 0.749 1.00 0.00 C ATOM 224 CD2 LEU A 14 22.880 4.851 1.061 1.00 0.00 C ATOM 0 H LEU A 14 20.048 1.077 0.731 1.00 0.00 H new ATOM 0 HA LEU A 14 21.578 2.455 -1.184 1.00 0.00 H new ATOM 0 HB2 LEU A 14 19.840 3.382 0.410 1.00 0.00 H new ATOM 0 HB3 LEU A 14 20.980 3.168 1.723 1.00 0.00 H new ATOM 0 HG LEU A 14 21.732 4.762 -0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.036 6.782 0.516 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.647 5.709 0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.420 5.743 1.823 1.00 0.00 H new ATOM 0 HD21 LEU A 14 23.329 5.813 0.814 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.704 4.797 2.135 1.00 0.00 H new ATOM 0 HD23 LEU A 14 23.555 4.048 0.763 1.00 0.00 H new ATOM 236 N ALA A 15 23.139 1.673 1.620 1.00 0.00 N ATOM 237 CA ALA A 15 24.450 1.469 2.225 1.00 0.00 C ATOM 238 C ALA A 15 25.233 0.412 1.459 1.00 0.00 C ATOM 239 O ALA A 15 26.433 0.558 1.227 1.00 0.00 O ATOM 240 CB ALA A 15 24.291 1.023 3.680 1.00 0.00 C ATOM 0 H ALA A 15 22.353 1.495 2.246 1.00 0.00 H new ATOM 0 HA ALA A 15 24.995 2.412 2.188 1.00 0.00 H new ATOM 0 HB1 ALA A 15 25.275 0.873 4.124 1.00 0.00 H new ATOM 0 HB2 ALA A 15 23.754 1.789 4.239 1.00 0.00 H new ATOM 0 HB3 ALA A 15 23.731 0.089 3.715 1.00 0.00 H new ATOM 246 N LYS A 16 24.549 -0.658 1.083 1.00 0.00 N ATOM 247 CA LYS A 16 25.192 -1.744 0.358 1.00 0.00 C ATOM 248 C LYS A 16 25.511 -1.353 -1.081 1.00 0.00 C ATOM 249 O LYS A 16 26.346 -1.988 -1.724 1.00 0.00 O ATOM 250 CB LYS A 16 24.307 -2.990 0.363 1.00 0.00 C ATOM 251 CG LYS A 16 24.796 -3.952 1.447 1.00 0.00 C ATOM 252 CD LYS A 16 24.529 -3.355 2.841 1.00 0.00 C ATOM 253 CE LYS A 16 25.833 -2.897 3.505 1.00 0.00 C ATOM 254 NZ LYS A 16 26.959 -3.789 3.118 1.00 0.00 N1+ ATOM 0 H LYS A 16 23.555 -0.798 1.266 1.00 0.00 H new ATOM 0 HA LYS A 16 26.130 -1.960 0.869 1.00 0.00 H new ATOM 0 HB2 LYS A 16 23.269 -2.712 0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 16 24.338 -3.476 -0.612 1.00 0.00 H new ATOM 0 HG2 LYS A 16 24.287 -4.911 1.350 1.00 0.00 H new ATOM 0 HG3 LYS A 16 25.862 -4.142 1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.846 -2.510 2.753 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.038 -4.098 3.470 1.00 0.00 H new ATOM 0 HE2 LYS A 16 26.057 -1.872 3.211 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.716 -2.899 4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.718 -3.718 3.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.622 -4.772 3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 27.325 -3.502 2.188 1.00 0.00 H new ATOM 268 N LYS A 17 24.858 -0.318 -1.593 1.00 0.00 N ATOM 269 CA LYS A 17 25.113 0.104 -2.962 1.00 0.00 C ATOM 270 C LYS A 17 26.581 0.466 -3.121 1.00 0.00 C ATOM 271 O LYS A 17 27.216 0.114 -4.114 1.00 0.00 O ATOM 272 CB LYS A 17 24.240 1.315 -3.309 1.00 0.00 C ATOM 273 CG LYS A 17 23.732 1.216 -4.757 1.00 0.00 C ATOM 274 CD LYS A 17 24.904 1.239 -5.740 1.00 0.00 C ATOM 275 CE LYS A 17 25.669 2.559 -5.622 1.00 0.00 C ATOM 276 NZ LYS A 17 24.773 3.698 -5.959 1.00 0.00 N1+ ATOM 0 H LYS A 17 24.162 0.234 -1.093 1.00 0.00 H new ATOM 0 HA LYS A 17 24.868 -0.715 -3.638 1.00 0.00 H new ATOM 0 HB2 LYS A 17 23.394 1.369 -2.624 1.00 0.00 H new ATOM 0 HB3 LYS A 17 24.814 2.233 -3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 17 23.160 0.297 -4.886 1.00 0.00 H new ATOM 0 HG3 LYS A 17 23.056 2.044 -4.969 1.00 0.00 H new ATOM 0 HD2 LYS A 17 25.574 0.403 -5.538 1.00 0.00 H new ATOM 0 HD3 LYS A 17 24.536 1.114 -6.758 1.00 0.00 H new ATOM 0 HE2 LYS A 17 26.055 2.676 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 17 26.529 2.552 -6.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 25.346 4.543 -6.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 24.206 3.458 -6.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 24.140 3.891 -5.157 1.00 0.00 H new ATOM 290 N ILE A 18 27.109 1.178 -2.140 1.00 0.00 N ATOM 291 CA ILE A 18 28.501 1.597 -2.178 1.00 0.00 C ATOM 292 C ILE A 18 29.398 0.623 -1.424 1.00 0.00 C ATOM 293 O ILE A 18 30.625 0.769 -1.430 1.00 0.00 O ATOM 294 CB ILE A 18 28.617 3.002 -1.588 1.00 0.00 C ATOM 295 CG1 ILE A 18 28.413 2.962 -0.068 1.00 0.00 C ATOM 296 CG2 ILE A 18 27.548 3.892 -2.217 1.00 0.00 C ATOM 297 CD1 ILE A 18 26.967 3.334 0.287 1.00 0.00 C ATOM 0 H ILE A 18 26.598 1.478 -1.310 1.00 0.00 H new ATOM 0 HA ILE A 18 28.836 1.606 -3.215 1.00 0.00 H new ATOM 0 HB ILE A 18 29.610 3.398 -1.799 1.00 0.00 H new ATOM 0 HG12 ILE A 18 28.642 1.966 0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 18 29.103 3.653 0.416 1.00 0.00 H new ATOM 0 HG21 ILE A 18 27.622 4.898 -1.803 1.00 0.00 H new ATOM 0 HG22 ILE A 18 27.697 3.932 -3.296 1.00 0.00 H new ATOM 0 HG23 ILE A 18 26.561 3.483 -2.002 1.00 0.00 H new ATOM 0 HD11 ILE A 18 26.838 3.301 1.369 1.00 0.00 H new ATOM 0 HD12 ILE A 18 26.751 4.340 -0.074 1.00 0.00 H new ATOM 0 HD13 ILE A 18 26.284 2.626 -0.182 1.00 0.00 H new ATOM 309 N LEU A 19 28.788 -0.367 -0.784 1.00 0.00 N ATOM 310 CA LEU A 19 29.544 -1.362 -0.031 1.00 0.00 C ATOM 311 C LEU A 19 28.707 -2.631 0.158 1.00 0.00 C ATOM 312 O LEU A 19 28.103 -2.831 1.217 1.00 0.00 O ATOM 313 CB LEU A 19 29.950 -0.789 1.334 1.00 0.00 C ATOM 314 CG LEU A 19 31.432 -0.398 1.318 1.00 0.00 C ATOM 315 CD1 LEU A 19 31.691 0.645 2.403 1.00 0.00 C ATOM 316 CD2 LEU A 19 32.299 -1.631 1.584 1.00 0.00 C ATOM 0 H LEU A 19 27.777 -0.503 -0.771 1.00 0.00 H new ATOM 0 HA LEU A 19 30.444 -1.617 -0.590 1.00 0.00 H new ATOM 0 HB2 LEU A 19 29.338 0.082 1.569 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.768 -1.526 2.116 1.00 0.00 H new ATOM 0 HG LEU A 19 31.684 0.014 0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 19 32.744 0.925 2.394 1.00 0.00 H new ATOM 0 HD12 LEU A 19 31.079 1.527 2.213 1.00 0.00 H new ATOM 0 HD13 LEU A 19 31.435 0.228 3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 19 33.351 -1.346 1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 19 32.048 -2.049 2.559 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.116 -2.378 0.811 1.00 0.00 H new