USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 121 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 14 LYS NZ :NH3+ 158:sc= -0.135 (180deg=-0.723) USER MOD Single : A 15 ASN : amide:sc= -0.947 K(o=-0.95,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 49 N ALA A 4 -0.668 -1.571 2.047 1.00 0.00 N ATOM 50 CA ALA A 4 0.597 -2.269 1.967 1.00 0.00 C ATOM 51 C ALA A 4 1.559 -1.469 1.100 1.00 0.00 C ATOM 52 O ALA A 4 2.776 -1.561 1.252 1.00 0.00 O ATOM 53 CB ALA A 4 0.384 -3.651 1.363 1.00 0.00 C ATOM 0 HA ALA A 4 1.016 -2.379 2.967 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.339 -4.174 1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.303 -4.220 1.989 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.036 -3.550 0.362 1.00 0.00 H new ATOM 59 N ILE A 5 0.997 -0.682 0.187 1.00 0.00 N ATOM 60 CA ILE A 5 1.801 0.135 -0.703 1.00 0.00 C ATOM 61 C ILE A 5 2.167 1.451 -0.026 1.00 0.00 C ATOM 62 O ILE A 5 3.314 1.894 -0.087 1.00 0.00 O ATOM 63 CB ILE A 5 1.035 0.403 -2.008 1.00 0.00 C ATOM 64 CG1 ILE A 5 0.156 1.655 -1.856 1.00 0.00 C ATOM 65 CG2 ILE A 5 0.143 -0.805 -2.332 1.00 0.00 C ATOM 66 CD1 ILE A 5 -0.713 1.828 -3.103 1.00 0.00 C ATOM 0 H ILE A 5 -0.010 -0.596 0.048 1.00 0.00 H new ATOM 0 HA ILE A 5 2.720 -0.402 -0.938 1.00 0.00 H new ATOM 0 HB ILE A 5 1.751 0.563 -2.815 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.474 1.564 -0.971 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.782 2.536 -1.712 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.402 -0.617 -3.257 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.763 -1.694 -2.450 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.566 -0.962 -1.519 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.335 2.716 -2.993 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.074 1.939 -3.979 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.350 0.952 -3.227 1.00 0.00 H new ATOM 78 N LEU A 6 1.185 2.072 0.619 1.00 0.00 N ATOM 79 CA LEU A 6 1.417 3.341 1.297 1.00 0.00 C ATOM 80 C LEU A 6 2.494 3.194 2.363 1.00 0.00 C ATOM 81 O LEU A 6 3.430 3.986 2.408 1.00 0.00 O ATOM 82 CB LEU A 6 0.120 3.858 1.937 1.00 0.00 C ATOM 83 CG LEU A 6 -0.866 4.292 0.844 1.00 0.00 C ATOM 84 CD1 LEU A 6 -2.239 4.552 1.464 1.00 0.00 C ATOM 85 CD2 LEU A 6 -0.374 5.577 0.181 1.00 0.00 C ATOM 0 H LEU A 6 0.230 1.721 0.686 1.00 0.00 H new ATOM 0 HA LEU A 6 1.755 4.062 0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.327 3.078 2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.339 4.698 2.596 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.938 3.499 0.100 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.937 4.860 0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.603 3.640 1.938 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.157 5.341 2.211 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.078 5.879 -0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.297 6.366 0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.605 5.404 -0.266 1.00 0.00 H new ATOM 97 N PRO A 7 2.399 2.205 3.217 1.00 0.00 N ATOM 98 CA PRO A 7 3.418 1.997 4.284 1.00 0.00 C ATOM 99 C PRO A 7 4.786 1.670 3.686 1.00 0.00 C ATOM 100 O PRO A 7 5.816 2.169 4.144 1.00 0.00 O ATOM 101 CB PRO A 7 2.885 0.830 5.117 1.00 0.00 C ATOM 102 CG PRO A 7 1.812 0.176 4.309 1.00 0.00 C ATOM 103 CD PRO A 7 1.332 1.182 3.255 1.00 0.00 C ATOM 0 HA PRO A 7 3.565 2.893 4.887 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.682 0.123 5.345 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.490 1.184 6.069 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.192 -0.726 3.829 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.985 -0.128 4.950 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.200 0.708 2.283 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.372 1.618 3.529 1.00 0.00 H new ATOM 111 N LEU A 8 4.785 0.835 2.655 1.00 0.00 N ATOM 112 CA LEU A 8 6.030 0.455 1.998 1.00 0.00 C ATOM 113 C LEU A 8 6.760 1.701 1.512 1.00 0.00 C ATOM 114 O LEU A 8 7.955 1.861 1.746 1.00 0.00 O ATOM 115 CB LEU A 8 5.741 -0.474 0.810 1.00 0.00 C ATOM 116 CG LEU A 8 7.057 -0.907 0.144 1.00 0.00 C ATOM 117 CD1 LEU A 8 7.602 -2.156 0.839 1.00 0.00 C ATOM 118 CD2 LEU A 8 6.798 -1.223 -1.333 1.00 0.00 C ATOM 0 H LEU A 8 3.946 0.411 2.259 1.00 0.00 H new ATOM 0 HA LEU A 8 6.658 -0.073 2.715 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.191 -1.351 1.150 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.108 0.037 0.084 1.00 0.00 H new ATOM 0 HG LEU A 8 7.785 -0.100 0.227 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.535 -2.459 0.364 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.785 -1.936 1.891 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.875 -2.964 0.759 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.730 -1.530 -1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.068 -2.029 -1.410 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.412 -0.335 -1.833 1.00 0.00 H new ATOM 130 N ALA A 9 6.029 2.578 0.832 1.00 0.00 N ATOM 131 CA ALA A 9 6.610 3.808 0.311 1.00 0.00 C ATOM 132 C ALA A 9 7.045 4.712 1.449 1.00 0.00 C ATOM 133 O ALA A 9 8.067 5.392 1.354 1.00 0.00 O ATOM 134 CB ALA A 9 5.599 4.538 -0.573 1.00 0.00 C ATOM 0 H ALA A 9 5.036 2.460 0.630 1.00 0.00 H new ATOM 0 HA ALA A 9 7.484 3.549 -0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.046 5.455 -0.956 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.316 3.897 -1.408 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.713 4.783 0.013 1.00 0.00 H new ATOM 140 N LEU A 10 6.270 4.701 2.522 1.00 0.00 N ATOM 141 CA LEU A 10 6.577 5.513 3.689 1.00 0.00 C ATOM 142 C LEU A 10 7.945 5.135 4.218 1.00 0.00 C ATOM 143 O LEU A 10 8.669 5.971 4.758 1.00 0.00 O ATOM 144 CB LEU A 10 5.522 5.298 4.784 1.00 0.00 C ATOM 145 CG LEU A 10 4.810 6.621 5.093 1.00 0.00 C ATOM 146 CD1 LEU A 10 5.814 7.635 5.647 1.00 0.00 C ATOM 147 CD2 LEU A 10 4.167 7.183 3.819 1.00 0.00 C ATOM 0 H LEU A 10 5.424 4.139 2.609 1.00 0.00 H new ATOM 0 HA LEU A 10 6.571 6.564 3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.796 4.552 4.460 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.996 4.911 5.686 1.00 0.00 H new ATOM 0 HG LEU A 10 4.034 6.437 5.835 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.302 8.572 5.864 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.259 7.244 6.562 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.597 7.812 4.910 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.664 8.122 4.049 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.938 7.359 3.069 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.441 6.468 3.432 1.00 0.00 H new ATOM 159 N GLY A 11 8.300 3.868 4.054 1.00 0.00 N ATOM 160 CA GLY A 11 9.594 3.388 4.510 1.00 0.00 C ATOM 161 C GLY A 11 10.665 3.732 3.496 1.00 0.00 C ATOM 162 O GLY A 11 11.708 4.267 3.848 1.00 0.00 O ATOM 0 H GLY A 11 7.714 3.160 3.612 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.838 3.836 5.473 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.558 2.309 4.660 1.00 0.00 H new ATOM 166 N ALA A 12 10.389 3.444 2.232 1.00 0.00 N ATOM 167 CA ALA A 12 11.339 3.759 1.175 1.00 0.00 C ATOM 168 C ALA A 12 11.795 5.197 1.353 1.00 0.00 C ATOM 169 O ALA A 12 12.949 5.534 1.093 1.00 0.00 O ATOM 170 CB ALA A 12 10.690 3.584 -0.199 1.00 0.00 C ATOM 0 H ALA A 12 9.527 2.999 1.916 1.00 0.00 H new ATOM 0 HA ALA A 12 12.192 3.083 1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 12 11.415 3.824 -0.977 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.360 2.552 -0.317 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.832 4.251 -0.284 1.00 0.00 H new ATOM 176 N LEU A 13 10.877 6.032 1.825 1.00 0.00 N ATOM 177 CA LEU A 13 11.186 7.427 2.069 1.00 0.00 C ATOM 178 C LEU A 13 12.298 7.503 3.101 1.00 0.00 C ATOM 179 O LEU A 13 13.289 8.214 2.917 1.00 0.00 O ATOM 180 CB LEU A 13 9.933 8.160 2.569 1.00 0.00 C ATOM 181 CG LEU A 13 10.295 9.574 3.038 1.00 0.00 C ATOM 182 CD1 LEU A 13 10.540 10.478 1.830 1.00 0.00 C ATOM 183 CD2 LEU A 13 9.145 10.146 3.875 1.00 0.00 C ATOM 0 H LEU A 13 9.917 5.764 2.044 1.00 0.00 H new ATOM 0 HA LEU A 13 11.514 7.906 1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.192 8.213 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.480 7.602 3.389 1.00 0.00 H new ATOM 0 HG LEU A 13 11.201 9.528 3.642 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.797 11.481 2.172 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.361 10.076 1.235 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.638 10.523 1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.403 11.151 4.208 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.239 10.185 3.270 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.974 9.509 4.743 1.00 0.00 H new ATOM 195 N LYS A 14 12.145 6.742 4.180 1.00 0.00 N ATOM 196 CA LYS A 14 13.163 6.733 5.212 1.00 0.00 C ATOM 197 C LYS A 14 14.470 6.232 4.619 1.00 0.00 C ATOM 198 O LYS A 14 15.553 6.624 5.052 1.00 0.00 O ATOM 199 CB LYS A 14 12.743 5.833 6.381 1.00 0.00 C ATOM 200 CG LYS A 14 11.939 6.646 7.406 1.00 0.00 C ATOM 201 CD LYS A 14 10.463 6.669 7.002 1.00 0.00 C ATOM 202 CE LYS A 14 9.633 7.340 8.103 1.00 0.00 C ATOM 203 NZ LYS A 14 10.333 8.562 8.587 1.00 0.00 N1+ ATOM 0 H LYS A 14 11.343 6.138 4.357 1.00 0.00 H new ATOM 0 HA LYS A 14 13.293 7.747 5.591 1.00 0.00 H new ATOM 0 HB2 LYS A 14 12.143 5.001 6.013 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.625 5.404 6.856 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.048 6.208 8.398 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.327 7.663 7.463 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.342 7.209 6.063 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.107 5.653 6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.647 7.602 7.719 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.479 6.646 8.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.646 9.202 9.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.059 8.294 9.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.784 9.045 7.784 1.00 0.00 H new ATOM 217 N ASN A 15 14.352 5.367 3.617 1.00 0.00 N ATOM 218 CA ASN A 15 15.524 4.810 2.958 1.00 0.00 C ATOM 219 C ASN A 15 16.134 5.826 2.010 1.00 0.00 C ATOM 220 O ASN A 15 17.163 5.562 1.390 1.00 0.00 O ATOM 221 CB ASN A 15 15.146 3.551 2.174 1.00 0.00 C ATOM 222 CG ASN A 15 16.391 2.714 1.896 1.00 0.00 C ATOM 223 OD1 ASN A 15 17.515 3.187 2.083 1.00 0.00 O ATOM 224 ND2 ASN A 15 16.266 1.490 1.478 1.00 0.00 N ATOM 0 H ASN A 15 13.460 5.039 3.246 1.00 0.00 H new ATOM 0 HA ASN A 15 16.254 4.552 3.726 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.422 2.964 2.740 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.667 3.828 1.235 1.00 0.00 H new ATOM 0 HD21 ASN A 15 17.096 0.923 1.305 1.00 0.00 H new ATOM 0 HD22 ASN A 15 15.338 1.096 1.323 1.00 0.00 H new ATOM 231 N LEU A 16 15.501 6.986 1.889 1.00 0.00 N ATOM 232 CA LEU A 16 16.003 8.023 0.999 1.00 0.00 C ATOM 233 C LEU A 16 16.627 9.157 1.797 1.00 0.00 C ATOM 234 O LEU A 16 17.688 9.666 1.447 1.00 0.00 O ATOM 235 CB LEU A 16 14.859 8.578 0.133 1.00 0.00 C ATOM 236 CG LEU A 16 15.104 8.240 -1.342 1.00 0.00 C ATOM 237 CD1 LEU A 16 13.885 8.647 -2.170 1.00 0.00 C ATOM 238 CD2 LEU A 16 16.333 8.998 -1.850 1.00 0.00 C ATOM 0 H LEU A 16 14.647 7.230 2.391 1.00 0.00 H new ATOM 0 HA LEU A 16 16.764 7.581 0.356 1.00 0.00 H new ATOM 0 HB2 LEU A 16 13.908 8.155 0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 16 14.788 9.658 0.260 1.00 0.00 H new ATOM 0 HG LEU A 16 15.273 7.167 -1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 16 14.060 8.406 -3.218 1.00 0.00 H new ATOM 0 HD12 LEU A 16 13.007 8.106 -1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 16 13.717 9.719 -2.067 1.00 0.00 H new ATOM 0 HD21 LEU A 16 16.503 8.754 -2.899 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.166 10.070 -1.749 1.00 0.00 H new ATOM 0 HD23 LEU A 16 17.206 8.710 -1.265 1.00 0.00 H new ATOM 250 N ILE A 17 15.948 9.547 2.862 1.00 0.00 N ATOM 251 CA ILE A 17 16.415 10.635 3.707 1.00 0.00 C ATOM 252 C ILE A 17 17.456 10.162 4.717 1.00 0.00 C ATOM 253 O ILE A 17 18.591 10.647 4.716 1.00 0.00 O ATOM 254 CB ILE A 17 15.222 11.267 4.441 1.00 0.00 C ATOM 255 CG1 ILE A 17 15.727 12.304 5.453 1.00 0.00 C ATOM 256 CG2 ILE A 17 14.417 10.191 5.181 1.00 0.00 C ATOM 257 CD1 ILE A 17 14.546 12.900 6.217 1.00 0.00 C ATOM 0 H ILE A 17 15.069 9.126 3.163 1.00 0.00 H new ATOM 0 HA ILE A 17 16.891 11.377 3.066 1.00 0.00 H new ATOM 0 HB ILE A 17 14.579 11.751 3.706 1.00 0.00 H new ATOM 0 HG12 ILE A 17 16.424 11.837 6.149 1.00 0.00 H new ATOM 0 HG13 ILE A 17 16.273 13.093 4.937 1.00 0.00 H new ATOM 0 HG21 ILE A 17 13.576 10.655 5.696 1.00 0.00 H new ATOM 0 HG22 ILE A 17 14.045 9.458 4.465 1.00 0.00 H new ATOM 0 HG23 ILE A 17 15.058 9.694 5.909 1.00 0.00 H new ATOM 0 HD11 ILE A 17 14.910 13.636 6.934 1.00 0.00 H new ATOM 0 HD12 ILE A 17 13.866 13.383 5.516 1.00 0.00 H new ATOM 0 HD13 ILE A 17 14.018 12.107 6.747 1.00 0.00 H new