USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.109) USER MOD Single : A 11 LYS NZ :NH3+ -140:sc= -0.162 (180deg=-2.41!) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 7.569 8.011 -10.123 1.00 0.00 N ATOM 11 CA ILE A 2 8.962 7.604 -9.989 1.00 0.00 C ATOM 12 C ILE A 2 9.676 8.456 -8.948 1.00 0.00 C ATOM 13 O ILE A 2 10.422 7.943 -8.117 1.00 0.00 O ATOM 14 CB ILE A 2 9.645 7.738 -11.358 1.00 0.00 C ATOM 15 CG1 ILE A 2 9.080 6.669 -12.325 1.00 0.00 C ATOM 16 CG2 ILE A 2 11.169 7.594 -11.221 1.00 0.00 C ATOM 17 CD1 ILE A 2 9.832 5.336 -12.179 1.00 0.00 C ATOM 0 HA ILE A 2 9.009 6.568 -9.654 1.00 0.00 H new ATOM 0 HB ILE A 2 9.438 8.729 -11.763 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.020 6.516 -12.123 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.161 7.025 -13.352 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.633 7.692 -12.202 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.550 8.372 -10.560 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.406 6.615 -10.804 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.413 4.605 -12.870 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.887 5.487 -12.406 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.729 4.970 -11.157 1.00 0.00 H new ATOM 29 N LEU A 3 9.435 9.754 -9.000 1.00 0.00 N ATOM 30 CA LEU A 3 10.052 10.683 -8.062 1.00 0.00 C ATOM 31 C LEU A 3 9.620 10.386 -6.629 1.00 0.00 C ATOM 32 O LEU A 3 10.434 10.399 -5.705 1.00 0.00 O ATOM 33 CB LEU A 3 9.642 12.106 -8.450 1.00 0.00 C ATOM 34 CG LEU A 3 10.511 12.588 -9.630 1.00 0.00 C ATOM 35 CD1 LEU A 3 9.747 13.627 -10.439 1.00 0.00 C ATOM 36 CD2 LEU A 3 11.809 13.220 -9.109 1.00 0.00 C ATOM 0 H LEU A 3 8.816 10.192 -9.682 1.00 0.00 H new ATOM 0 HA LEU A 3 11.136 10.575 -8.109 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.588 12.129 -8.727 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.763 12.776 -7.598 1.00 0.00 H new ATOM 0 HG LEU A 3 10.752 11.731 -10.258 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.364 13.965 -11.272 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.828 13.185 -10.824 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.501 14.476 -9.801 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.414 13.556 -9.951 1.00 0.00 H new ATOM 0 HD22 LEU A 3 11.569 14.071 -8.472 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.367 12.482 -8.533 1.00 0.00 H new ATOM 48 N ASP A 4 8.331 10.123 -6.462 1.00 0.00 N ATOM 49 CA ASP A 4 7.766 9.827 -5.150 1.00 0.00 C ATOM 50 C ASP A 4 8.369 8.549 -4.574 1.00 0.00 C ATOM 51 O ASP A 4 8.679 8.475 -3.384 1.00 0.00 O ATOM 52 CB ASP A 4 6.252 9.671 -5.287 1.00 0.00 C ATOM 53 CG ASP A 4 5.579 9.678 -3.919 1.00 0.00 C ATOM 54 OD1 ASP A 4 4.474 9.164 -3.821 1.00 0.00 O ATOM 55 OD2 ASP A 4 6.171 10.201 -2.992 1.00 0.00 O ATOM 0 H ASP A 4 7.652 10.108 -7.223 1.00 0.00 H new ATOM 0 HA ASP A 4 7.998 10.647 -4.470 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.853 10.481 -5.897 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.024 8.739 -5.804 1.00 0.00 H new ATOM 60 N ALA A 5 8.525 7.550 -5.436 1.00 0.00 N ATOM 61 CA ALA A 5 9.081 6.263 -5.029 1.00 0.00 C ATOM 62 C ALA A 5 10.530 6.410 -4.575 1.00 0.00 C ATOM 63 O ALA A 5 10.932 5.851 -3.558 1.00 0.00 O ATOM 64 CB ALA A 5 9.017 5.288 -6.211 1.00 0.00 C ATOM 0 H ALA A 5 8.274 7.606 -6.423 1.00 0.00 H new ATOM 0 HA ALA A 5 8.495 5.882 -4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.431 4.325 -5.911 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.980 5.157 -6.519 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.595 5.688 -7.044 1.00 0.00 H new ATOM 70 N ILE A 6 11.302 7.167 -5.339 1.00 0.00 N ATOM 71 CA ILE A 6 12.713 7.392 -5.032 1.00 0.00 C ATOM 72 C ILE A 6 12.880 8.111 -3.699 1.00 0.00 C ATOM 73 O ILE A 6 13.752 7.771 -2.901 1.00 0.00 O ATOM 74 CB ILE A 6 13.326 8.229 -6.159 1.00 0.00 C ATOM 75 CG1 ILE A 6 13.367 7.382 -7.429 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.749 8.667 -5.792 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.635 8.281 -8.634 1.00 0.00 C ATOM 0 H ILE A 6 10.976 7.640 -6.182 1.00 0.00 H new ATOM 0 HA ILE A 6 13.220 6.430 -4.953 1.00 0.00 H new ATOM 0 HB ILE A 6 12.719 9.121 -6.316 1.00 0.00 H new ATOM 0 HG12 ILE A 6 14.146 6.624 -7.348 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.421 6.856 -7.558 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.168 9.260 -6.605 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.722 9.266 -4.882 1.00 0.00 H new ATOM 0 HG23 ILE A 6 15.370 7.786 -5.628 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.664 7.676 -9.540 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.841 9.023 -8.718 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.592 8.787 -8.505 1.00 0.00 H new ATOM 89 N LYS A 7 12.044 9.111 -3.482 1.00 0.00 N ATOM 90 CA LYS A 7 12.091 9.903 -2.260 1.00 0.00 C ATOM 91 C LYS A 7 11.877 9.030 -1.026 1.00 0.00 C ATOM 92 O LYS A 7 12.633 9.113 -0.053 1.00 0.00 O ATOM 93 CB LYS A 7 10.993 10.970 -2.355 1.00 0.00 C ATOM 94 CG LYS A 7 11.077 11.970 -1.183 1.00 0.00 C ATOM 95 CD LYS A 7 10.204 11.514 -0.003 1.00 0.00 C ATOM 96 CE LYS A 7 10.020 12.683 0.969 1.00 0.00 C ATOM 97 NZ LYS A 7 8.975 13.596 0.427 1.00 0.00 N ATOM 0 H LYS A 7 11.319 9.397 -4.140 1.00 0.00 H new ATOM 0 HA LYS A 7 13.072 10.367 -2.158 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.085 11.506 -3.300 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.015 10.489 -2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.113 12.067 -0.857 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.755 12.956 -1.518 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.235 11.170 -0.364 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.672 10.672 0.507 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.727 12.314 1.952 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.960 13.219 1.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.266 14.583 0.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.853 13.419 -0.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.075 13.424 0.919 1.00 0.00 H new ATOM 111 N ALA A 8 10.843 8.198 -1.076 1.00 0.00 N ATOM 112 CA ALA A 8 10.518 7.313 0.040 1.00 0.00 C ATOM 113 C ALA A 8 11.634 6.302 0.280 1.00 0.00 C ATOM 114 O ALA A 8 12.019 6.035 1.418 1.00 0.00 O ATOM 115 CB ALA A 8 9.211 6.570 -0.265 1.00 0.00 C ATOM 0 H ALA A 8 10.215 8.117 -1.876 1.00 0.00 H new ATOM 0 HA ALA A 8 10.404 7.918 0.940 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.966 5.909 0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.406 7.292 -0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.331 5.981 -1.174 1.00 0.00 H new ATOM 121 N ILE A 9 12.142 5.752 -0.808 1.00 0.00 N ATOM 122 CA ILE A 9 13.215 4.764 -0.755 1.00 0.00 C ATOM 123 C ILE A 9 14.486 5.369 -0.167 1.00 0.00 C ATOM 124 O ILE A 9 15.165 4.744 0.646 1.00 0.00 O ATOM 125 CB ILE A 9 13.476 4.253 -2.176 1.00 0.00 C ATOM 126 CG1 ILE A 9 12.275 3.417 -2.627 1.00 0.00 C ATOM 127 CG2 ILE A 9 14.741 3.390 -2.216 1.00 0.00 C ATOM 128 CD1 ILE A 9 12.327 3.220 -4.141 1.00 0.00 C ATOM 0 H ILE A 9 11.827 5.974 -1.752 1.00 0.00 H new ATOM 0 HA ILE A 9 12.916 3.938 -0.110 1.00 0.00 H new ATOM 0 HB ILE A 9 13.617 5.104 -2.842 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.283 2.450 -2.124 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.347 3.915 -2.347 1.00 0.00 H new ATOM 0 HG21 ILE A 9 14.909 3.037 -3.234 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.596 3.983 -1.892 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.619 2.535 -1.551 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.471 2.625 -4.460 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.298 4.191 -4.635 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.249 2.703 -4.409 1.00 0.00 H new ATOM 140 N ALA A 10 14.797 6.586 -0.595 1.00 0.00 N ATOM 141 CA ALA A 10 15.993 7.279 -0.124 1.00 0.00 C ATOM 142 C ALA A 10 16.002 7.383 1.396 1.00 0.00 C ATOM 143 O ALA A 10 16.980 7.021 2.051 1.00 0.00 O ATOM 144 CB ALA A 10 16.026 8.686 -0.728 1.00 0.00 C ATOM 0 H ALA A 10 14.240 7.114 -1.266 1.00 0.00 H new ATOM 0 HA ALA A 10 16.870 6.711 -0.435 1.00 0.00 H new ATOM 0 HB1 ALA A 10 16.916 9.210 -0.381 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.048 8.615 -1.815 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.137 9.236 -0.418 1.00 0.00 H new ATOM 150 N LYS A 11 14.903 7.872 1.943 1.00 0.00 N ATOM 151 CA LYS A 11 14.772 8.021 3.387 1.00 0.00 C ATOM 152 C LYS A 11 14.800 6.674 4.093 1.00 0.00 C ATOM 153 O LYS A 11 15.411 6.524 5.153 1.00 0.00 O ATOM 154 CB LYS A 11 13.492 8.754 3.697 1.00 0.00 C ATOM 155 CG LYS A 11 13.658 10.215 3.287 1.00 0.00 C ATOM 156 CD LYS A 11 12.420 10.964 3.702 1.00 0.00 C ATOM 157 CE LYS A 11 12.596 12.456 3.424 1.00 0.00 C ATOM 158 NZ LYS A 11 11.355 13.180 3.817 1.00 0.00 N ATOM 0 H LYS A 11 14.086 8.174 1.411 1.00 0.00 H new ATOM 0 HA LYS A 11 15.622 8.596 3.755 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.658 8.303 3.160 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.263 8.683 4.760 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.540 10.645 3.762 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.806 10.293 2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.555 10.584 3.158 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.226 10.803 4.762 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.449 12.843 3.982 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.806 12.618 2.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.146 13.917 3.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.561 12.509 3.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.490 13.620 4.750 1.00 0.00 H new ATOM 172 N ALA A 12 14.137 5.703 3.491 1.00 0.00 N ATOM 173 CA ALA A 12 14.074 4.356 4.044 1.00 0.00 C ATOM 174 C ALA A 12 15.462 3.731 4.094 1.00 0.00 C ATOM 175 O ALA A 12 15.825 3.063 5.064 1.00 0.00 O ATOM 176 CB ALA A 12 13.157 3.497 3.169 1.00 0.00 C ATOM 0 H ALA A 12 13.631 5.820 2.613 1.00 0.00 H new ATOM 0 HA ALA A 12 13.681 4.408 5.059 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.105 2.488 3.577 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.158 3.933 3.151 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.554 3.458 2.155 1.00 0.00 H new ATOM 182 N ALA A 13 16.226 3.953 3.034 1.00 0.00 N ATOM 183 CA ALA A 13 17.578 3.414 2.931 1.00 0.00 C ATOM 184 C ALA A 13 18.490 3.994 4.006 1.00 0.00 C ATOM 185 O ALA A 13 19.322 3.286 4.575 1.00 0.00 O ATOM 186 CB ALA A 13 18.152 3.736 1.548 1.00 0.00 C ATOM 0 H ALA A 13 15.932 4.505 2.228 1.00 0.00 H new ATOM 0 HA ALA A 13 17.526 2.335 3.074 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.162 3.334 1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.523 3.287 0.779 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.180 4.817 1.408 1.00 0.00 H new ATOM 192 N GLY A 14 18.331 5.281 4.274 1.00 0.00 N ATOM 193 CA GLY A 14 19.150 5.952 5.280 1.00 0.00 C ATOM 194 C GLY A 14 20.631 5.837 4.938 1.00 0.00 C ATOM 195 O GLY A 14 20.991 5.680 3.771 1.00 0.00 O ATOM 0 H GLY A 14 17.647 5.882 3.814 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.867 7.003 5.343 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.963 5.512 6.260 1.00 0.00 H new