USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -164:sc= -0.0215 (180deg=-0.264) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.658 K(o=-0.66,f=-2.3) USER MOD Single : A 12 THR OG1 : rot 46:sc= 0.85 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 19.331 13.256 6.878 1.00 13.72 N ATOM 19 CA LYS A 2 20.276 12.410 6.161 1.00 13.19 C ATOM 20 C LYS A 2 19.544 11.487 5.194 1.00 12.05 C ATOM 21 O LYS A 2 19.907 11.387 4.022 1.00 11.96 O ATOM 22 CB LYS A 2 21.110 11.582 7.144 1.00 13.87 C ATOM 23 CG LYS A 2 22.150 10.702 6.467 1.00 14.32 C ATOM 24 CD LYS A 2 22.940 9.890 7.481 1.00 15.08 C ATOM 25 CE LYS A 2 23.955 8.986 6.799 1.00 15.61 C ATOM 26 NZ LYS A 2 24.746 8.194 7.782 1.00 16.09 N ATOM 0 HA LYS A 2 20.944 13.056 5.591 1.00 13.19 H new ATOM 0 HB2 LYS A 2 21.612 12.255 7.839 1.00 13.87 H new ATOM 0 HB3 LYS A 2 20.443 10.954 7.735 1.00 13.87 H new ATOM 0 HG2 LYS A 2 21.657 10.029 5.765 1.00 14.32 H new ATOM 0 HG3 LYS A 2 22.832 11.324 5.887 1.00 14.32 H new ATOM 0 HD2 LYS A 2 23.454 10.563 8.168 1.00 15.08 H new ATOM 0 HD3 LYS A 2 22.256 9.286 8.078 1.00 15.08 H new ATOM 0 HE2 LYS A 2 23.438 8.308 6.120 1.00 15.61 H new ATOM 0 HE3 LYS A 2 24.630 9.591 6.194 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 25.426 7.591 7.276 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 25.260 8.840 8.415 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 24.105 7.597 8.343 1.00 16.09 H new ATOM 40 N LEU A 3 18.508 10.820 5.691 1.00 11.32 N ATOM 41 CA LEU A 3 17.717 9.901 4.878 1.00 10.29 C ATOM 42 C LEU A 3 18.596 8.844 4.229 1.00 9.21 C ATOM 43 O LEU A 3 18.250 8.278 3.193 1.00 9.00 O ATOM 44 CB LEU A 3 16.957 10.680 3.815 1.00 10.27 C ATOM 45 CG LEU A 3 15.803 11.531 4.339 1.00 10.39 C ATOM 46 CD1 LEU A 3 15.574 12.717 3.424 1.00 10.65 C ATOM 47 CD2 LEU A 3 14.538 10.695 4.465 1.00 10.84 C ATOM 0 H LEU A 3 18.195 10.899 6.658 1.00 11.32 H new ATOM 0 HA LEU A 3 17.007 9.390 5.529 1.00 10.29 H new ATOM 0 HB2 LEU A 3 17.658 11.329 3.291 1.00 10.27 H new ATOM 0 HB3 LEU A 3 16.565 9.976 3.081 1.00 10.27 H new ATOM 0 HG LEU A 3 16.063 11.903 5.330 1.00 10.39 H new ATOM 0 HD11 LEU A 3 14.749 13.318 3.807 1.00 10.65 H new ATOM 0 HD12 LEU A 3 16.478 13.325 3.384 1.00 10.65 H new ATOM 0 HD13 LEU A 3 15.331 12.362 2.422 1.00 10.65 H new ATOM 0 HD21 LEU A 3 13.726 11.318 4.840 1.00 10.84 H new ATOM 0 HD22 LEU A 3 14.267 10.295 3.488 1.00 10.84 H new ATOM 0 HD23 LEU A 3 14.713 9.872 5.158 1.00 10.84 H new ATOM 59 N LYS A 4 19.724 8.583 4.867 1.00 8.75 N ATOM 60 CA LYS A 4 20.687 7.593 4.389 1.00 7.88 C ATOM 61 C LYS A 4 21.004 7.786 2.907 1.00 6.56 C ATOM 62 O LYS A 4 20.282 7.298 2.037 1.00 6.12 O ATOM 63 CB LYS A 4 20.145 6.184 4.629 1.00 8.37 C ATOM 64 CG LYS A 4 19.689 5.952 6.058 1.00 9.77 C ATOM 65 CD LYS A 4 20.863 5.925 7.024 1.00 10.39 C ATOM 66 CE LYS A 4 20.399 5.745 8.461 1.00 11.36 C ATOM 67 NZ LYS A 4 19.510 6.854 8.902 1.00 12.01 N ATOM 0 H LYS A 4 20.002 9.048 5.731 1.00 8.75 H new ATOM 0 HA LYS A 4 21.613 7.729 4.947 1.00 7.88 H new ATOM 0 HB2 LYS A 4 19.308 6.004 3.954 1.00 8.37 H new ATOM 0 HB3 LYS A 4 20.918 5.457 4.379 1.00 8.37 H new ATOM 0 HG2 LYS A 4 18.994 6.739 6.351 1.00 9.77 H new ATOM 0 HG3 LYS A 4 19.146 5.009 6.118 1.00 9.77 H new ATOM 0 HD2 LYS A 4 21.539 5.113 6.754 1.00 10.39 H new ATOM 0 HD3 LYS A 4 21.429 6.853 6.937 1.00 10.39 H new ATOM 0 HE2 LYS A 4 19.870 4.797 8.555 1.00 11.36 H new ATOM 0 HE3 LYS A 4 21.267 5.692 9.118 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 19.435 6.847 9.939 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 19.907 7.763 8.589 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 18.565 6.728 8.486 1.00 12.01 H new ATOM 81 N GLN A 5 22.095 8.495 2.626 1.00 6.18 N ATOM 82 CA GLN A 5 22.505 8.749 1.249 1.00 5.10 C ATOM 83 C GLN A 5 23.843 8.079 0.946 1.00 4.85 C ATOM 84 O GLN A 5 24.844 8.343 1.610 1.00 5.41 O ATOM 85 CB GLN A 5 22.610 10.254 0.992 1.00 5.37 C ATOM 86 CG GLN A 5 21.335 11.014 1.309 1.00 6.31 C ATOM 87 CD GLN A 5 21.459 12.502 1.048 1.00 6.77 C ATOM 88 OE1 GLN A 5 21.843 13.268 1.932 1.00 6.74 O ATOM 89 NE2 GLN A 5 21.133 12.920 -0.169 1.00 7.51 N ATOM 0 H GLN A 5 22.709 8.902 3.332 1.00 6.18 H new ATOM 0 HA GLN A 5 21.747 8.326 0.590 1.00 5.10 H new ATOM 0 HB2 GLN A 5 23.424 10.661 1.592 1.00 5.37 H new ATOM 0 HB3 GLN A 5 22.871 10.418 -0.053 1.00 5.37 H new ATOM 0 HG2 GLN A 5 20.519 10.611 0.710 1.00 6.31 H new ATOM 0 HG3 GLN A 5 21.072 10.854 2.355 1.00 6.31 H new ATOM 0 HE21 GLN A 5 20.819 12.250 -0.871 1.00 7.51 H new ATOM 0 HE22 GLN A 5 21.196 13.911 -0.402 1.00 7.51 H new ATOM 98 N ASP A 6 23.846 7.211 -0.061 1.00 4.37 N ATOM 99 CA ASP A 6 25.061 6.507 -0.458 1.00 4.44 C ATOM 100 C ASP A 6 25.204 6.496 -1.976 1.00 3.95 C ATOM 101 O ASP A 6 24.526 5.738 -2.670 1.00 4.03 O ATOM 102 CB ASP A 6 25.046 5.075 0.078 1.00 5.16 C ATOM 103 CG ASP A 6 25.077 5.023 1.594 1.00 6.02 C ATOM 104 OD1 ASP A 6 24.005 5.177 2.214 1.00 6.55 O ATOM 105 OD2 ASP A 6 26.175 4.831 2.158 1.00 6.42 O ATOM 0 H ASP A 6 23.023 6.978 -0.616 1.00 4.37 H new ATOM 0 HA ASP A 6 25.915 7.033 -0.032 1.00 4.44 H new ATOM 0 HB2 ASP A 6 24.152 4.565 -0.282 1.00 5.16 H new ATOM 0 HB3 ASP A 6 25.904 4.533 -0.319 1.00 5.16 H new ATOM 110 N ILE A 7 26.089 7.347 -2.485 1.00 4.03 N ATOM 111 CA ILE A 7 26.324 7.445 -3.920 1.00 4.18 C ATOM 112 C ILE A 7 27.582 6.683 -4.326 1.00 4.03 C ATOM 113 O ILE A 7 27.660 6.130 -5.423 1.00 4.59 O ATOM 114 CB ILE A 7 26.460 8.916 -4.356 1.00 5.06 C ATOM 115 CG1 ILE A 7 26.748 9.002 -5.855 1.00 5.77 C ATOM 116 CG2 ILE A 7 27.556 9.607 -3.556 1.00 5.52 C ATOM 117 CD1 ILE A 7 26.727 10.413 -6.401 1.00 6.57 C ATOM 0 H ILE A 7 26.657 7.980 -1.922 1.00 4.03 H new ATOM 0 HA ILE A 7 25.463 7.000 -4.419 1.00 4.18 H new ATOM 0 HB ILE A 7 25.518 9.427 -4.158 1.00 5.06 H new ATOM 0 HG12 ILE A 7 27.724 8.560 -6.054 1.00 5.77 H new ATOM 0 HG13 ILE A 7 26.012 8.404 -6.392 1.00 5.77 H new ATOM 0 HG21 ILE A 7 27.640 10.646 -3.876 1.00 5.52 H new ATOM 0 HG22 ILE A 7 27.309 9.573 -2.495 1.00 5.52 H new ATOM 0 HG23 ILE A 7 28.505 9.098 -3.724 1.00 5.52 H new ATOM 0 HD11 ILE A 7 26.940 10.393 -7.470 1.00 6.57 H new ATOM 0 HD12 ILE A 7 25.744 10.853 -6.235 1.00 6.57 H new ATOM 0 HD13 ILE A 7 27.483 11.011 -5.892 1.00 6.57 H new ATOM 129 N LEU A 8 28.561 6.657 -3.430 1.00 3.78 N ATOM 130 CA LEU A 8 29.816 5.971 -3.689 1.00 4.24 C ATOM 131 C LEU A 8 30.169 5.037 -2.541 1.00 4.15 C ATOM 132 O LEU A 8 31.039 4.175 -2.668 1.00 4.91 O ATOM 133 CB LEU A 8 30.937 6.989 -3.909 1.00 5.10 C ATOM 134 CG LEU A 8 30.913 8.204 -2.977 1.00 6.03 C ATOM 135 CD1 LEU A 8 31.491 7.852 -1.617 1.00 6.66 C ATOM 136 CD2 LEU A 8 31.672 9.366 -3.600 1.00 6.63 C ATOM 0 H LEU A 8 28.507 7.105 -2.515 1.00 3.78 H new ATOM 0 HA LEU A 8 29.700 5.372 -4.592 1.00 4.24 H new ATOM 0 HB2 LEU A 8 31.894 6.481 -3.791 1.00 5.10 H new ATOM 0 HB3 LEU A 8 30.888 7.342 -4.939 1.00 5.10 H new ATOM 0 HG LEU A 8 29.876 8.507 -2.835 1.00 6.03 H new ATOM 0 HD11 LEU A 8 31.464 8.730 -0.972 1.00 6.66 H new ATOM 0 HD12 LEU A 8 30.902 7.053 -1.167 1.00 6.66 H new ATOM 0 HD13 LEU A 8 32.523 7.520 -1.735 1.00 6.66 H new ATOM 0 HD21 LEU A 8 31.645 10.222 -2.925 1.00 6.63 H new ATOM 0 HD22 LEU A 8 32.707 9.073 -3.774 1.00 6.63 H new ATOM 0 HD23 LEU A 8 31.208 9.637 -4.548 1.00 6.63 H new ATOM 148 N ASN A 9 29.480 5.215 -1.422 1.00 3.64 N ATOM 149 CA ASN A 9 29.704 4.386 -0.246 1.00 4.09 C ATOM 150 C ASN A 9 28.880 3.108 -0.336 1.00 3.65 C ATOM 151 O ASN A 9 29.225 2.088 0.263 1.00 4.39 O ATOM 152 CB ASN A 9 29.341 5.155 1.026 1.00 4.82 C ATOM 153 CG ASN A 9 30.300 6.297 1.305 1.00 5.28 C ATOM 154 OD1 ASN A 9 31.487 6.218 0.986 1.00 5.88 O ATOM 155 ND2 ASN A 9 29.789 7.367 1.902 1.00 5.40 N ATOM 0 H ASN A 9 28.760 5.928 -1.304 1.00 3.64 H new ATOM 0 HA ASN A 9 30.761 4.122 -0.206 1.00 4.09 H new ATOM 0 HB2 ASN A 9 28.329 5.549 0.933 1.00 4.82 H new ATOM 0 HB3 ASN A 9 29.340 4.470 1.874 1.00 4.82 H new ATOM 0 HD21 ASN A 9 30.386 8.167 2.114 1.00 5.40 H new ATOM 0 HD22 ASN A 9 28.800 7.390 2.149 1.00 5.40 H new ATOM 162 N LEU A 10 27.788 3.174 -1.094 1.00 2.89 N ATOM 163 CA LEU A 10 26.909 2.028 -1.278 1.00 3.16 C ATOM 164 C LEU A 10 25.945 2.290 -2.435 1.00 3.00 C ATOM 165 O LEU A 10 26.273 3.020 -3.372 1.00 3.34 O ATOM 166 CB LEU A 10 26.134 1.745 0.013 1.00 4.00 C ATOM 167 CG LEU A 10 25.690 0.289 0.202 1.00 4.95 C ATOM 168 CD1 LEU A 10 26.896 -0.622 0.361 1.00 5.53 C ATOM 169 CD2 LEU A 10 24.767 0.169 1.405 1.00 5.82 C ATOM 0 H LEU A 10 27.492 4.014 -1.591 1.00 2.89 H new ATOM 0 HA LEU A 10 27.512 1.152 -1.518 1.00 3.16 H new ATOM 0 HB2 LEU A 10 26.756 2.032 0.861 1.00 4.00 H new ATOM 0 HB3 LEU A 10 25.251 2.383 0.035 1.00 4.00 H new ATOM 0 HG LEU A 10 25.142 -0.023 -0.687 1.00 4.95 H new ATOM 0 HD11 LEU A 10 26.560 -1.650 0.494 1.00 5.53 H new ATOM 0 HD12 LEU A 10 27.521 -0.557 -0.529 1.00 5.53 H new ATOM 0 HD13 LEU A 10 27.473 -0.313 1.233 1.00 5.53 H new ATOM 0 HD21 LEU A 10 24.460 -0.870 1.526 1.00 5.82 H new ATOM 0 HD22 LEU A 10 25.292 0.499 2.301 1.00 5.82 H new ATOM 0 HD23 LEU A 10 23.886 0.792 1.251 1.00 5.82 H new ATOM 181 N ARG A 11 24.761 1.695 -2.368 1.00 3.22 N ATOM 182 CA ARG A 11 23.757 1.869 -3.410 1.00 3.83 C ATOM 183 C ARG A 11 22.864 3.066 -3.108 1.00 3.89 C ATOM 184 O ARG A 11 22.904 3.621 -2.009 1.00 4.53 O ATOM 185 CB ARG A 11 22.903 0.606 -3.544 1.00 4.72 C ATOM 186 CG ARG A 11 23.703 -0.637 -3.891 1.00 5.10 C ATOM 187 CD ARG A 11 22.796 -1.837 -4.098 1.00 6.23 C ATOM 188 NE ARG A 11 23.543 -3.029 -4.489 1.00 6.90 N ATOM 189 CZ ARG A 11 22.977 -4.204 -4.742 1.00 7.99 C ATOM 190 NH1 ARG A 11 21.660 -4.345 -4.644 1.00 8.52 N ATOM 191 NH2 ARG A 11 23.725 -5.240 -5.095 1.00 8.73 N ATOM 0 H ARG A 11 24.472 1.087 -1.602 1.00 3.22 H new ATOM 0 HA ARG A 11 24.276 2.050 -4.351 1.00 3.83 H new ATOM 0 HB2 ARG A 11 22.372 0.436 -2.607 1.00 4.72 H new ATOM 0 HB3 ARG A 11 22.148 0.768 -4.313 1.00 4.72 H new ATOM 0 HG2 ARG A 11 24.284 -0.457 -4.796 1.00 5.10 H new ATOM 0 HG3 ARG A 11 24.414 -0.849 -3.092 1.00 5.10 H new ATOM 0 HD2 ARG A 11 22.247 -2.039 -3.178 1.00 6.23 H new ATOM 0 HD3 ARG A 11 22.057 -1.605 -4.865 1.00 6.23 H new ATOM 0 HE ARG A 11 24.557 -2.955 -4.573 1.00 6.90 H new ATOM 0 HH11 ARG A 11 21.081 -3.550 -4.374 1.00 8.52 H new ATOM 0 HH12 ARG A 11 21.228 -5.248 -4.839 1.00 8.52 H new ATOM 0 HH21 ARG A 11 24.737 -5.136 -5.173 1.00 8.73 H new ATOM 0 HH22 ARG A 11 23.289 -6.141 -5.289 1.00 8.73 H new ATOM 205 N THR A 12 22.058 3.459 -4.089 1.00 3.70 N ATOM 206 CA THR A 12 21.154 4.591 -3.928 1.00 4.16 C ATOM 207 C THR A 12 19.750 4.126 -3.556 1.00 3.92 C ATOM 208 O THR A 12 18.917 3.877 -4.427 1.00 4.67 O ATOM 209 CB THR A 12 21.084 5.440 -5.212 1.00 5.12 C ATOM 210 OG1 THR A 12 20.646 4.630 -6.311 1.00 5.44 O ATOM 211 CG2 THR A 12 22.441 6.047 -5.534 1.00 5.83 C ATOM 0 H THR A 12 22.013 3.010 -5.004 1.00 3.70 H new ATOM 0 HA THR A 12 21.553 5.204 -3.120 1.00 4.16 H new ATOM 0 HB THR A 12 20.371 6.248 -5.049 1.00 5.12 H new ATOM 0 HG1 THR A 12 19.875 4.093 -6.034 1.00 5.44 H new ATOM 0 HG21 THR A 12 22.367 6.642 -6.444 1.00 5.83 H new ATOM 0 HG22 THR A 12 22.760 6.684 -4.709 1.00 5.83 H new ATOM 0 HG23 THR A 12 23.171 5.250 -5.680 1.00 5.83 H new ATOM 219 N ASP A 13 19.499 4.004 -2.257 1.00 3.22 N ATOM 220 CA ASP A 13 18.197 3.568 -1.765 1.00 3.33 C ATOM 221 C ASP A 13 17.239 4.748 -1.640 1.00 3.09 C ATOM 222 O ASP A 13 17.309 5.518 -0.680 1.00 3.22 O ATOM 223 CB ASP A 13 18.344 2.874 -0.410 1.00 3.75 C ATOM 224 CG ASP A 13 19.162 1.602 -0.497 1.00 4.30 C ATOM 225 OD1 ASP A 13 20.404 1.687 -0.388 1.00 4.64 O ATOM 226 OD2 ASP A 13 18.564 0.519 -0.670 1.00 4.78 O ATOM 0 H ASP A 13 20.181 4.201 -1.525 1.00 3.22 H new ATOM 0 HA ASP A 13 17.785 2.861 -2.485 1.00 3.33 H new ATOM 0 HB2 ASP A 13 18.815 3.558 0.296 1.00 3.75 H new ATOM 0 HB3 ASP A 13 17.355 2.640 -0.016 1.00 3.75 H new