USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 2 LYS NZ :NH3+ -165:sc= -0.097 (180deg=-0.429) USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= -0.0217 (180deg=-0.31) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 19:sc= 1.57 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 19.372 -1.136 -7.542 1.00 13.72 N ATOM 19 CA LYS A 2 20.658 -0.901 -6.896 1.00 13.19 C ATOM 20 C LYS A 2 20.911 0.589 -6.716 1.00 12.05 C ATOM 21 O LYS A 2 20.969 1.343 -7.689 1.00 11.96 O ATOM 22 CB LYS A 2 21.785 -1.530 -7.715 1.00 13.87 C ATOM 23 CG LYS A 2 21.668 -3.040 -7.840 1.00 14.32 C ATOM 24 CD LYS A 2 22.874 -3.637 -8.546 1.00 15.08 C ATOM 25 CE LYS A 2 22.766 -5.151 -8.641 1.00 15.61 C ATOM 26 NZ LYS A 2 22.594 -5.781 -7.300 1.00 16.09 N ATOM 0 HA LYS A 2 20.633 -1.366 -5.911 1.00 13.19 H new ATOM 0 HB2 LYS A 2 21.790 -1.089 -8.712 1.00 13.87 H new ATOM 0 HB3 LYS A 2 22.741 -1.284 -7.253 1.00 13.87 H new ATOM 0 HG2 LYS A 2 21.571 -3.481 -6.848 1.00 14.32 H new ATOM 0 HG3 LYS A 2 20.762 -3.291 -8.391 1.00 14.32 H new ATOM 0 HD2 LYS A 2 22.959 -3.213 -9.547 1.00 15.08 H new ATOM 0 HD3 LYS A 2 23.783 -3.368 -8.008 1.00 15.08 H new ATOM 0 HE2 LYS A 2 21.922 -5.416 -9.278 1.00 15.61 H new ATOM 0 HE3 LYS A 2 23.662 -5.550 -9.117 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 22.777 -6.802 -7.370 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 23.263 -5.354 -6.628 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 21.621 -5.626 -6.966 1.00 16.09 H new ATOM 40 N LEU A 3 21.060 1.008 -5.464 1.00 11.32 N ATOM 41 CA LEU A 3 21.303 2.408 -5.146 1.00 10.29 C ATOM 42 C LEU A 3 21.731 2.557 -3.696 1.00 9.21 C ATOM 43 O LEU A 3 21.658 3.637 -3.111 1.00 9.00 O ATOM 44 CB LEU A 3 20.044 3.228 -5.413 1.00 10.27 C ATOM 45 CG LEU A 3 20.252 4.741 -5.480 1.00 10.39 C ATOM 46 CD1 LEU A 3 20.884 5.136 -6.805 1.00 10.65 C ATOM 47 CD2 LEU A 3 18.929 5.459 -5.279 1.00 10.84 C ATOM 0 H LEU A 3 21.016 0.394 -4.651 1.00 11.32 H new ATOM 0 HA LEU A 3 22.108 2.777 -5.782 1.00 10.29 H new ATOM 0 HB2 LEU A 3 19.607 2.896 -6.355 1.00 10.27 H new ATOM 0 HB3 LEU A 3 19.317 3.012 -4.630 1.00 10.27 H new ATOM 0 HG LEU A 3 20.932 5.036 -4.681 1.00 10.39 H new ATOM 0 HD11 LEU A 3 21.024 6.217 -6.834 1.00 10.65 H new ATOM 0 HD12 LEU A 3 21.850 4.642 -6.909 1.00 10.65 H new ATOM 0 HD13 LEU A 3 20.232 4.833 -7.624 1.00 10.65 H new ATOM 0 HD21 LEU A 3 19.088 6.536 -5.329 1.00 10.84 H new ATOM 0 HD22 LEU A 3 18.230 5.159 -6.060 1.00 10.84 H new ATOM 0 HD23 LEU A 3 18.518 5.198 -4.304 1.00 10.84 H new ATOM 59 N LYS A 4 22.193 1.452 -3.142 1.00 8.75 N ATOM 60 CA LYS A 4 22.647 1.396 -1.755 1.00 7.88 C ATOM 61 C LYS A 4 21.645 2.062 -0.814 1.00 6.56 C ATOM 62 O LYS A 4 21.718 3.265 -0.564 1.00 6.12 O ATOM 63 CB LYS A 4 24.017 2.062 -1.622 1.00 8.37 C ATOM 64 CG LYS A 4 25.078 1.445 -2.520 1.00 9.77 C ATOM 65 CD LYS A 4 25.479 0.060 -2.038 1.00 10.39 C ATOM 66 CE LYS A 4 26.464 -0.598 -2.991 1.00 11.36 C ATOM 67 NZ LYS A 4 25.871 -0.811 -4.342 1.00 12.01 N ATOM 0 H LYS A 4 22.266 0.563 -3.637 1.00 8.75 H new ATOM 0 HA LYS A 4 22.729 0.347 -1.471 1.00 7.88 H new ATOM 0 HB2 LYS A 4 23.922 3.122 -1.859 1.00 8.37 H new ATOM 0 HB3 LYS A 4 24.346 1.996 -0.585 1.00 8.37 H new ATOM 0 HG2 LYS A 4 24.700 1.381 -3.540 1.00 9.77 H new ATOM 0 HG3 LYS A 4 25.956 2.091 -2.545 1.00 9.77 H new ATOM 0 HD2 LYS A 4 25.925 0.134 -1.046 1.00 10.39 H new ATOM 0 HD3 LYS A 4 24.591 -0.565 -1.943 1.00 10.39 H new ATOM 0 HE2 LYS A 4 27.355 0.024 -3.079 1.00 11.36 H new ATOM 0 HE3 LYS A 4 26.783 -1.555 -2.579 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 26.462 -1.477 -4.880 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 24.912 -1.202 -4.243 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 25.824 0.097 -4.848 1.00 12.01 H new ATOM 81 N GLN A 5 20.709 1.272 -0.298 1.00 6.18 N ATOM 82 CA GLN A 5 19.693 1.785 0.612 1.00 5.10 C ATOM 83 C GLN A 5 20.143 1.653 2.064 1.00 4.85 C ATOM 84 O GLN A 5 21.235 1.158 2.343 1.00 5.41 O ATOM 85 CB GLN A 5 18.371 1.042 0.409 1.00 5.37 C ATOM 86 CG GLN A 5 17.853 1.102 -1.020 1.00 6.31 C ATOM 87 CD GLN A 5 16.516 0.407 -1.186 1.00 6.77 C ATOM 88 OE1 GLN A 5 15.460 1.026 -1.044 1.00 6.74 O ATOM 89 NE2 GLN A 5 16.553 -0.886 -1.491 1.00 7.51 N ATOM 0 H GLN A 5 20.634 0.274 -0.495 1.00 6.18 H new ATOM 0 HA GLN A 5 19.547 2.842 0.390 1.00 5.10 H new ATOM 0 HB2 GLN A 5 18.502 -0.001 0.696 1.00 5.37 H new ATOM 0 HB3 GLN A 5 17.620 1.464 1.077 1.00 5.37 H new ATOM 0 HG2 GLN A 5 17.757 2.144 -1.324 1.00 6.31 H new ATOM 0 HG3 GLN A 5 18.583 0.642 -1.686 1.00 6.31 H new ATOM 0 HE21 GLN A 5 17.450 -1.359 -1.599 1.00 7.51 H new ATOM 0 HE22 GLN A 5 15.684 -1.405 -1.617 1.00 7.51 H new ATOM 98 N ASP A 6 19.289 2.102 2.981 1.00 4.37 N ATOM 99 CA ASP A 6 19.586 2.040 4.408 1.00 4.44 C ATOM 100 C ASP A 6 20.893 2.758 4.726 1.00 3.95 C ATOM 101 O ASP A 6 21.951 2.136 4.815 1.00 4.03 O ATOM 102 CB ASP A 6 19.660 0.586 4.877 1.00 5.16 C ATOM 103 CG ASP A 6 18.379 -0.176 4.600 1.00 6.02 C ATOM 104 OD1 ASP A 6 18.260 -0.760 3.504 1.00 6.42 O ATOM 105 OD2 ASP A 6 17.496 -0.189 5.484 1.00 6.55 O ATOM 0 H ASP A 6 18.383 2.514 2.759 1.00 4.37 H new ATOM 0 HA ASP A 6 18.779 2.543 4.940 1.00 4.44 H new ATOM 0 HB2 ASP A 6 20.491 0.088 4.378 1.00 5.16 H new ATOM 0 HB3 ASP A 6 19.870 0.562 5.946 1.00 5.16 H new ATOM 110 N ILE A 7 20.811 4.076 4.889 1.00 4.03 N ATOM 111 CA ILE A 7 21.984 4.880 5.199 1.00 4.18 C ATOM 112 C ILE A 7 21.733 5.764 6.415 1.00 4.03 C ATOM 113 O ILE A 7 22.513 5.767 7.369 1.00 4.59 O ATOM 114 CB ILE A 7 22.392 5.770 4.007 1.00 5.06 C ATOM 115 CG1 ILE A 7 22.641 4.918 2.756 1.00 5.77 C ATOM 116 CG2 ILE A 7 23.630 6.590 4.350 1.00 5.52 C ATOM 117 CD1 ILE A 7 23.771 3.921 2.908 1.00 6.57 C ATOM 0 H ILE A 7 19.944 4.607 4.811 1.00 4.03 H new ATOM 0 HA ILE A 7 22.796 4.185 5.415 1.00 4.18 H new ATOM 0 HB ILE A 7 21.572 6.456 3.797 1.00 5.06 H new ATOM 0 HG12 ILE A 7 21.726 4.380 2.506 1.00 5.77 H new ATOM 0 HG13 ILE A 7 22.862 5.578 1.917 1.00 5.77 H new ATOM 0 HG21 ILE A 7 23.903 7.211 3.497 1.00 5.52 H new ATOM 0 HG22 ILE A 7 23.418 7.226 5.210 1.00 5.52 H new ATOM 0 HG23 ILE A 7 24.456 5.920 4.589 1.00 5.52 H new ATOM 0 HD11 ILE A 7 23.885 3.357 1.982 1.00 6.57 H new ATOM 0 HD12 ILE A 7 24.698 4.452 3.126 1.00 6.57 H new ATOM 0 HD13 ILE A 7 23.544 3.236 3.725 1.00 6.57 H new ATOM 129 N LEU A 8 20.637 6.512 6.371 1.00 3.78 N ATOM 130 CA LEU A 8 20.274 7.407 7.459 1.00 4.24 C ATOM 131 C LEU A 8 18.758 7.478 7.621 1.00 4.15 C ATOM 132 O LEU A 8 18.253 8.071 8.572 1.00 4.91 O ATOM 133 CB LEU A 8 20.833 8.806 7.198 1.00 5.10 C ATOM 134 CG LEU A 8 21.114 9.631 8.454 1.00 6.03 C ATOM 135 CD1 LEU A 8 22.211 8.978 9.277 1.00 6.66 C ATOM 136 CD2 LEU A 8 21.497 11.054 8.080 1.00 6.63 C ATOM 0 H LEU A 8 19.982 6.515 5.589 1.00 3.78 H new ATOM 0 HA LEU A 8 20.703 7.014 8.381 1.00 4.24 H new ATOM 0 HB2 LEU A 8 21.758 8.712 6.628 1.00 5.10 H new ATOM 0 HB3 LEU A 8 20.127 9.353 6.572 1.00 5.10 H new ATOM 0 HG LEU A 8 20.207 9.670 9.057 1.00 6.03 H new ATOM 0 HD11 LEU A 8 22.402 9.575 10.169 1.00 6.66 H new ATOM 0 HD12 LEU A 8 21.898 7.976 9.571 1.00 6.66 H new ATOM 0 HD13 LEU A 8 23.122 8.913 8.682 1.00 6.66 H new ATOM 0 HD21 LEU A 8 21.694 11.628 8.986 1.00 6.63 H new ATOM 0 HD22 LEU A 8 22.392 11.038 7.459 1.00 6.63 H new ATOM 0 HD23 LEU A 8 20.680 11.517 7.527 1.00 6.63 H new ATOM 148 N ASN A 9 18.042 6.868 6.682 1.00 3.64 N ATOM 149 CA ASN A 9 16.584 6.864 6.716 1.00 4.09 C ATOM 150 C ASN A 9 16.059 5.661 7.493 1.00 3.65 C ATOM 151 O ASN A 9 14.905 5.649 7.927 1.00 4.39 O ATOM 152 CB ASN A 9 16.023 6.854 5.292 1.00 4.82 C ATOM 153 CG ASN A 9 16.447 8.072 4.496 1.00 5.28 C ATOM 154 OD1 ASN A 9 15.782 9.108 4.524 1.00 5.88 O ATOM 155 ND2 ASN A 9 17.556 7.953 3.777 1.00 5.40 N ATOM 0 H ASN A 9 18.447 6.371 5.889 1.00 3.64 H new ATOM 0 HA ASN A 9 16.254 7.770 7.224 1.00 4.09 H new ATOM 0 HB2 ASN A 9 16.358 5.953 4.779 1.00 4.82 H new ATOM 0 HB3 ASN A 9 14.935 6.811 5.333 1.00 4.82 H new ATOM 0 HD21 ASN A 9 17.888 8.739 3.218 1.00 5.40 H new ATOM 0 HD22 ASN A 9 18.076 7.076 3.783 1.00 5.40 H new ATOM 162 N LEU A 10 16.913 4.655 7.665 1.00 2.89 N ATOM 163 CA LEU A 10 16.540 3.444 8.390 1.00 3.16 C ATOM 164 C LEU A 10 15.341 2.770 7.733 1.00 3.00 C ATOM 165 O LEU A 10 14.192 3.072 8.058 1.00 3.34 O ATOM 166 CB LEU A 10 16.220 3.771 9.851 1.00 4.00 C ATOM 167 CG LEU A 10 15.900 2.561 10.732 1.00 4.95 C ATOM 168 CD1 LEU A 10 17.149 1.722 10.966 1.00 5.53 C ATOM 169 CD2 LEU A 10 15.302 3.007 12.059 1.00 5.82 C ATOM 0 H LEU A 10 17.870 4.655 7.311 1.00 2.89 H new ATOM 0 HA LEU A 10 17.386 2.757 8.360 1.00 3.16 H new ATOM 0 HB2 LEU A 10 17.069 4.301 10.283 1.00 4.00 H new ATOM 0 HB3 LEU A 10 15.371 4.454 9.877 1.00 4.00 H new ATOM 0 HG LEU A 10 15.165 1.946 10.213 1.00 4.95 H new ATOM 0 HD11 LEU A 10 16.900 0.867 11.594 1.00 5.53 H new ATOM 0 HD12 LEU A 10 17.535 1.369 10.010 1.00 5.53 H new ATOM 0 HD13 LEU A 10 17.907 2.328 11.462 1.00 5.53 H new ATOM 0 HD21 LEU A 10 15.081 2.132 12.671 1.00 5.82 H new ATOM 0 HD22 LEU A 10 16.013 3.646 12.582 1.00 5.82 H new ATOM 0 HD23 LEU A 10 14.382 3.562 11.875 1.00 5.82 H new ATOM 181 N ARG A 11 15.624 1.863 6.800 1.00 3.22 N ATOM 182 CA ARG A 11 14.581 1.135 6.081 1.00 3.83 C ATOM 183 C ARG A 11 13.747 2.073 5.211 1.00 3.89 C ATOM 184 O ARG A 11 13.557 3.242 5.546 1.00 4.53 O ATOM 185 CB ARG A 11 13.672 0.382 7.057 1.00 4.72 C ATOM 186 CG ARG A 11 14.388 -0.714 7.827 1.00 5.10 C ATOM 187 CD ARG A 11 13.425 -1.490 8.710 1.00 6.23 C ATOM 188 NE ARG A 11 12.851 -0.655 9.764 1.00 6.90 N ATOM 189 CZ ARG A 11 11.849 -1.042 10.548 1.00 7.99 C ATOM 190 NH1 ARG A 11 11.301 -2.240 10.385 1.00 8.52 N ATOM 191 NH2 ARG A 11 11.393 -0.230 11.491 1.00 8.73 N ATOM 0 H ARG A 11 16.574 1.614 6.523 1.00 3.22 H new ATOM 0 HA ARG A 11 15.076 0.414 5.431 1.00 3.83 H new ATOM 0 HB2 ARG A 11 13.244 1.092 7.764 1.00 4.72 H new ATOM 0 HB3 ARG A 11 12.842 -0.056 6.504 1.00 4.72 H new ATOM 0 HG2 ARG A 11 14.872 -1.395 7.128 1.00 5.10 H new ATOM 0 HG3 ARG A 11 15.174 -0.275 8.441 1.00 5.10 H new ATOM 0 HD2 ARG A 11 12.623 -1.902 8.097 1.00 6.23 H new ATOM 0 HD3 ARG A 11 13.947 -2.334 9.161 1.00 6.23 H new ATOM 0 HE ARG A 11 13.241 0.277 9.906 1.00 6.90 H new ATOM 0 HH11 ARG A 11 11.648 -2.865 9.658 1.00 8.52 H new ATOM 0 HH12 ARG A 11 10.533 -2.535 10.987 1.00 8.52 H new ATOM 0 HH21 ARG A 11 11.811 0.692 11.616 1.00 8.73 H new ATOM 0 HH22 ARG A 11 10.624 -0.527 12.092 1.00 8.73 H new ATOM 205 N THR A 12 13.258 1.544 4.091 1.00 3.70 N ATOM 206 CA THR A 12 12.440 2.316 3.154 1.00 4.16 C ATOM 207 C THR A 12 13.080 3.662 2.827 1.00 3.92 C ATOM 208 O THR A 12 12.846 4.658 3.513 1.00 4.67 O ATOM 209 CB THR A 12 11.017 2.548 3.699 1.00 5.12 C ATOM 210 OG1 THR A 12 11.063 3.299 4.917 1.00 5.44 O ATOM 211 CG2 THR A 12 10.311 1.221 3.943 1.00 5.83 C ATOM 0 H THR A 12 13.415 0.577 3.808 1.00 3.70 H new ATOM 0 HA THR A 12 12.376 1.724 2.241 1.00 4.16 H new ATOM 0 HB THR A 12 10.459 3.113 2.952 1.00 5.12 H new ATOM 0 HG1 THR A 12 11.927 3.756 4.987 1.00 5.44 H new ATOM 0 HG21 THR A 12 9.308 1.408 4.327 1.00 5.83 H new ATOM 0 HG22 THR A 12 10.243 0.667 3.007 1.00 5.83 H new ATOM 0 HG23 THR A 12 10.875 0.637 4.670 1.00 5.83 H new ATOM 219 N ASP A 13 13.889 3.684 1.773 1.00 3.22 N ATOM 220 CA ASP A 13 14.565 4.905 1.352 1.00 3.33 C ATOM 221 C ASP A 13 13.665 5.735 0.439 1.00 3.09 C ATOM 222 O ASP A 13 13.505 5.420 -0.740 1.00 3.22 O ATOM 223 CB ASP A 13 15.871 4.569 0.631 1.00 3.75 C ATOM 224 CG ASP A 13 16.634 5.808 0.211 1.00 4.30 C ATOM 225 OD1 ASP A 13 17.447 6.306 1.017 1.00 4.64 O ATOM 226 OD2 ASP A 13 16.419 6.281 -0.924 1.00 4.78 O ATOM 0 H ASP A 13 14.092 2.869 1.194 1.00 3.22 H new ATOM 0 HA ASP A 13 14.792 5.491 2.242 1.00 3.33 H new ATOM 0 HB2 ASP A 13 16.498 3.964 1.285 1.00 3.75 H new ATOM 0 HB3 ASP A 13 15.652 3.965 -0.249 1.00 3.75 H new