USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0997 K(o=-0.1,f=-0.69) USER MOD Single : A 9 ASN : amide:sc= -1.32 K(o=-1.3,f=-0.16) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 30.398 1.561 -0.951 1.00 13.72 N ATOM 19 CA LYS A 2 29.173 1.125 -1.611 1.00 13.19 C ATOM 20 C LYS A 2 28.024 1.038 -0.613 1.00 12.05 C ATOM 21 O LYS A 2 26.886 0.747 -0.985 1.00 11.96 O ATOM 22 CB LYS A 2 29.382 -0.233 -2.283 1.00 13.87 C ATOM 23 CG LYS A 2 30.465 -0.225 -3.349 1.00 14.32 C ATOM 24 CD LYS A 2 30.595 -1.583 -4.022 1.00 15.08 C ATOM 25 CE LYS A 2 31.669 -1.573 -5.096 1.00 15.61 C ATOM 26 NZ LYS A 2 31.757 -2.880 -5.807 1.00 16.09 N ATOM 0 HA LYS A 2 28.919 1.862 -2.373 1.00 13.19 H new ATOM 0 HB2 LYS A 2 29.639 -0.970 -1.522 1.00 13.87 H new ATOM 0 HB3 LYS A 2 28.443 -0.554 -2.734 1.00 13.87 H new ATOM 0 HG2 LYS A 2 30.234 0.533 -4.098 1.00 14.32 H new ATOM 0 HG3 LYS A 2 31.418 0.052 -2.899 1.00 14.32 H new ATOM 0 HD2 LYS A 2 30.834 -2.339 -3.274 1.00 15.08 H new ATOM 0 HD3 LYS A 2 29.639 -1.864 -4.465 1.00 15.08 H new ATOM 0 HE2 LYS A 2 31.456 -0.782 -5.815 1.00 15.61 H new ATOM 0 HE3 LYS A 2 32.633 -1.341 -4.643 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 32.501 -2.832 -6.532 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 31.986 -3.631 -5.125 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 30.845 -3.090 -6.261 1.00 16.09 H new ATOM 40 N LEU A 3 28.329 1.289 0.656 1.00 11.32 N ATOM 41 CA LEU A 3 27.327 1.239 1.710 1.00 10.29 C ATOM 42 C LEU A 3 26.702 2.608 1.935 1.00 9.21 C ATOM 43 O LEU A 3 26.320 2.956 3.052 1.00 9.00 O ATOM 44 CB LEU A 3 27.945 0.729 3.013 1.00 10.27 C ATOM 45 CG LEU A 3 28.189 -0.783 3.085 1.00 10.39 C ATOM 46 CD1 LEU A 3 26.885 -1.546 2.901 1.00 10.65 C ATOM 47 CD2 LEU A 3 29.214 -1.216 2.047 1.00 10.84 C ATOM 0 H LEU A 3 29.266 1.530 0.978 1.00 11.32 H new ATOM 0 HA LEU A 3 26.544 0.549 1.394 1.00 10.29 H new ATOM 0 HB2 LEU A 3 28.895 1.240 3.167 1.00 10.27 H new ATOM 0 HB3 LEU A 3 27.293 1.013 3.839 1.00 10.27 H new ATOM 0 HG LEU A 3 28.587 -1.016 4.073 1.00 10.39 H new ATOM 0 HD11 LEU A 3 27.079 -2.617 2.955 1.00 10.65 H new ATOM 0 HD12 LEU A 3 26.184 -1.264 3.687 1.00 10.65 H new ATOM 0 HD13 LEU A 3 26.456 -1.304 1.929 1.00 10.65 H new ATOM 0 HD21 LEU A 3 29.371 -2.292 2.117 1.00 10.84 H new ATOM 0 HD22 LEU A 3 28.850 -0.967 1.050 1.00 10.84 H new ATOM 0 HD23 LEU A 3 30.157 -0.700 2.229 1.00 10.84 H new ATOM 59 N LYS A 4 26.594 3.375 0.862 1.00 8.75 N ATOM 60 CA LYS A 4 26.017 4.713 0.929 1.00 7.88 C ATOM 61 C LYS A 4 24.509 4.668 0.705 1.00 6.56 C ATOM 62 O LYS A 4 23.906 3.592 0.694 1.00 6.12 O ATOM 63 CB LYS A 4 26.667 5.627 -0.113 1.00 8.37 C ATOM 64 CG LYS A 4 28.182 5.698 -0.003 1.00 9.77 C ATOM 65 CD LYS A 4 28.627 6.210 1.359 1.00 10.39 C ATOM 66 CE LYS A 4 30.139 6.360 1.427 1.00 11.36 C ATOM 67 NZ LYS A 4 30.600 6.750 2.786 1.00 12.01 N ATOM 0 H LYS A 4 26.899 3.095 -0.070 1.00 8.75 H new ATOM 0 HA LYS A 4 26.209 5.112 1.925 1.00 7.88 H new ATOM 0 HB2 LYS A 4 26.400 5.275 -1.109 1.00 8.37 H new ATOM 0 HB3 LYS A 4 26.256 6.631 -0.009 1.00 8.37 H new ATOM 0 HG2 LYS A 4 28.606 4.709 -0.175 1.00 9.77 H new ATOM 0 HG3 LYS A 4 28.573 6.352 -0.782 1.00 9.77 H new ATOM 0 HD2 LYS A 4 28.155 7.172 1.560 1.00 10.39 H new ATOM 0 HD3 LYS A 4 28.293 5.522 2.135 1.00 10.39 H new ATOM 0 HE2 LYS A 4 30.610 5.420 1.141 1.00 11.36 H new ATOM 0 HE3 LYS A 4 30.462 7.111 0.706 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 31.636 6.841 2.788 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 30.172 7.660 3.050 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 30.315 6.022 3.472 1.00 12.01 H new ATOM 81 N GLN A 5 23.909 5.842 0.526 1.00 6.18 N ATOM 82 CA GLN A 5 22.469 5.954 0.301 1.00 5.10 C ATOM 83 C GLN A 5 21.682 5.397 1.485 1.00 4.85 C ATOM 84 O GLN A 5 21.293 6.141 2.386 1.00 5.41 O ATOM 85 CB GLN A 5 22.071 5.228 -0.988 1.00 5.37 C ATOM 86 CG GLN A 5 22.720 5.806 -2.236 1.00 6.31 C ATOM 87 CD GLN A 5 22.310 7.245 -2.492 1.00 6.77 C ATOM 88 OE1 GLN A 5 21.197 7.655 -2.162 1.00 6.74 O ATOM 89 NE2 GLN A 5 23.214 8.021 -3.079 1.00 7.51 N ATOM 0 H GLN A 5 24.401 6.735 0.532 1.00 6.18 H new ATOM 0 HA GLN A 5 22.226 7.012 0.199 1.00 5.10 H new ATOM 0 HB2 GLN A 5 22.342 4.176 -0.901 1.00 5.37 H new ATOM 0 HB3 GLN A 5 20.987 5.270 -1.099 1.00 5.37 H new ATOM 0 HG2 GLN A 5 23.804 5.753 -2.135 1.00 6.31 H new ATOM 0 HG3 GLN A 5 22.450 5.196 -3.098 1.00 6.31 H new ATOM 0 HE21 GLN A 5 24.124 7.639 -3.336 1.00 7.51 H new ATOM 0 HE22 GLN A 5 22.998 8.999 -3.273 1.00 7.51 H new ATOM 98 N ASP A 6 21.449 4.087 1.481 1.00 4.37 N ATOM 99 CA ASP A 6 20.713 3.440 2.560 1.00 4.44 C ATOM 100 C ASP A 6 21.648 3.067 3.706 1.00 3.95 C ATOM 101 O ASP A 6 22.081 1.920 3.820 1.00 4.03 O ATOM 102 CB ASP A 6 19.993 2.192 2.045 1.00 5.16 C ATOM 103 CG ASP A 6 18.843 2.528 1.114 1.00 6.02 C ATOM 104 OD1 ASP A 6 19.107 2.893 -0.051 1.00 6.42 O ATOM 105 OD2 ASP A 6 17.677 2.423 1.551 1.00 6.55 O ATOM 0 H ASP A 6 21.759 3.455 0.743 1.00 4.37 H new ATOM 0 HA ASP A 6 19.971 4.146 2.933 1.00 4.44 H new ATOM 0 HB2 ASP A 6 20.706 1.555 1.521 1.00 5.16 H new ATOM 0 HB3 ASP A 6 19.615 1.619 2.892 1.00 5.16 H new ATOM 110 N ILE A 7 21.967 4.048 4.546 1.00 4.03 N ATOM 111 CA ILE A 7 22.845 3.829 5.682 1.00 4.18 C ATOM 112 C ILE A 7 22.416 4.682 6.874 1.00 4.03 C ATOM 113 O ILE A 7 22.413 4.217 8.015 1.00 4.59 O ATOM 114 CB ILE A 7 24.309 4.147 5.323 1.00 5.06 C ATOM 115 CG1 ILE A 7 25.187 4.096 6.575 1.00 5.77 C ATOM 116 CG2 ILE A 7 24.407 5.508 4.648 1.00 5.52 C ATOM 117 CD1 ILE A 7 26.668 4.226 6.288 1.00 6.57 C ATOM 0 H ILE A 7 21.626 5.005 4.457 1.00 4.03 H new ATOM 0 HA ILE A 7 22.770 2.776 5.952 1.00 4.18 H new ATOM 0 HB ILE A 7 24.669 3.393 4.623 1.00 5.06 H new ATOM 0 HG12 ILE A 7 24.886 4.896 7.252 1.00 5.77 H new ATOM 0 HG13 ILE A 7 25.008 3.155 7.095 1.00 5.77 H new ATOM 0 HG21 ILE A 7 25.448 5.717 4.401 1.00 5.52 H new ATOM 0 HG22 ILE A 7 23.811 5.505 3.736 1.00 5.52 H new ATOM 0 HG23 ILE A 7 24.033 6.277 5.324 1.00 5.52 H new ATOM 0 HD11 ILE A 7 27.225 4.181 7.224 1.00 6.57 H new ATOM 0 HD12 ILE A 7 26.985 3.411 5.637 1.00 6.57 H new ATOM 0 HD13 ILE A 7 26.861 5.179 5.796 1.00 6.57 H new ATOM 129 N LEU A 8 22.057 5.930 6.596 1.00 3.78 N ATOM 130 CA LEU A 8 21.623 6.858 7.635 1.00 4.24 C ATOM 131 C LEU A 8 21.070 8.133 7.008 1.00 4.15 C ATOM 132 O LEU A 8 20.397 8.927 7.664 1.00 4.91 O ATOM 133 CB LEU A 8 22.792 7.192 8.572 1.00 5.10 C ATOM 134 CG LEU A 8 22.450 7.242 10.067 1.00 6.03 C ATOM 135 CD1 LEU A 8 21.432 8.334 10.357 1.00 6.66 C ATOM 136 CD2 LEU A 8 21.935 5.890 10.543 1.00 6.63 C ATOM 0 H LEU A 8 22.058 6.324 5.655 1.00 3.78 H new ATOM 0 HA LEU A 8 20.833 6.384 8.217 1.00 4.24 H new ATOM 0 HB2 LEU A 8 23.578 6.451 8.422 1.00 5.10 H new ATOM 0 HB3 LEU A 8 23.204 8.158 8.279 1.00 5.10 H new ATOM 0 HG LEU A 8 23.362 7.477 10.615 1.00 6.03 H new ATOM 0 HD11 LEU A 8 21.207 8.348 11.423 1.00 6.66 H new ATOM 0 HD12 LEU A 8 21.840 9.300 10.060 1.00 6.66 H new ATOM 0 HD13 LEU A 8 20.518 8.138 9.796 1.00 6.66 H new ATOM 0 HD21 LEU A 8 21.698 5.945 11.605 1.00 6.63 H new ATOM 0 HD22 LEU A 8 21.038 5.625 9.984 1.00 6.63 H new ATOM 0 HD23 LEU A 8 22.701 5.131 10.381 1.00 6.63 H new ATOM 148 N ASN A 9 21.358 8.314 5.726 1.00 3.64 N ATOM 149 CA ASN A 9 20.900 9.486 4.992 1.00 4.09 C ATOM 150 C ASN A 9 19.715 9.141 4.094 1.00 3.65 C ATOM 151 O ASN A 9 19.468 9.812 3.093 1.00 4.39 O ATOM 152 CB ASN A 9 22.040 10.062 4.151 1.00 4.82 C ATOM 153 CG ASN A 9 22.556 9.073 3.122 1.00 5.28 C ATOM 154 OD1 ASN A 9 23.461 8.286 3.399 1.00 5.88 O ATOM 155 ND2 ASN A 9 21.983 9.112 1.926 1.00 5.40 N ATOM 0 H ASN A 9 21.910 7.660 5.170 1.00 3.64 H new ATOM 0 HA ASN A 9 20.576 10.233 5.717 1.00 4.09 H new ATOM 0 HB2 ASN A 9 21.695 10.963 3.644 1.00 4.82 H new ATOM 0 HB3 ASN A 9 22.858 10.359 4.807 1.00 4.82 H new ATOM 0 HD21 ASN A 9 22.290 8.473 1.193 1.00 5.40 H new ATOM 0 HD22 ASN A 9 21.236 9.781 1.740 1.00 5.40 H new ATOM 162 N LEU A 10 18.979 8.096 4.466 1.00 2.89 N ATOM 163 CA LEU A 10 17.818 7.665 3.692 1.00 3.16 C ATOM 164 C LEU A 10 16.659 8.642 3.858 1.00 3.00 C ATOM 165 O LEU A 10 15.560 8.421 3.349 1.00 3.34 O ATOM 166 CB LEU A 10 17.387 6.257 4.115 1.00 4.00 C ATOM 167 CG LEU A 10 16.361 5.581 3.201 1.00 4.95 C ATOM 168 CD1 LEU A 10 16.926 5.400 1.800 1.00 5.53 C ATOM 169 CD2 LEU A 10 15.935 4.242 3.782 1.00 5.82 C ATOM 0 H LEU A 10 19.165 7.534 5.296 1.00 2.89 H new ATOM 0 HA LEU A 10 18.101 7.646 2.640 1.00 3.16 H new ATOM 0 HB2 LEU A 10 18.273 5.625 4.168 1.00 4.00 H new ATOM 0 HB3 LEU A 10 16.972 6.310 5.122 1.00 4.00 H new ATOM 0 HG LEU A 10 15.484 6.224 3.134 1.00 4.95 H new ATOM 0 HD11 LEU A 10 16.181 4.918 1.167 1.00 5.53 H new ATOM 0 HD12 LEU A 10 17.182 6.374 1.382 1.00 5.53 H new ATOM 0 HD13 LEU A 10 17.820 4.778 1.846 1.00 5.53 H new ATOM 0 HD21 LEU A 10 15.206 3.774 3.121 1.00 5.82 H new ATOM 0 HD22 LEU A 10 16.806 3.594 3.878 1.00 5.82 H new ATOM 0 HD23 LEU A 10 15.488 4.397 4.764 1.00 5.82 H new ATOM 181 N ARG A 11 16.917 9.732 4.571 1.00 3.22 N ATOM 182 CA ARG A 11 15.904 10.753 4.806 1.00 3.83 C ATOM 183 C ARG A 11 16.068 11.908 3.825 1.00 3.89 C ATOM 184 O ARG A 11 15.153 12.708 3.629 1.00 4.53 O ATOM 185 CB ARG A 11 15.993 11.270 6.243 1.00 4.72 C ATOM 186 CG ARG A 11 15.872 10.177 7.291 1.00 5.10 C ATOM 187 CD ARG A 11 15.839 10.752 8.698 1.00 6.23 C ATOM 188 NE ARG A 11 14.676 11.607 8.912 1.00 6.90 N ATOM 189 CZ ARG A 11 14.354 12.134 10.090 1.00 7.99 C ATOM 190 NH1 ARG A 11 15.105 11.888 11.157 1.00 8.52 N ATOM 191 NH2 ARG A 11 13.283 12.905 10.205 1.00 8.73 N ATOM 0 H ARG A 11 17.822 9.931 4.997 1.00 3.22 H new ATOM 0 HA ARG A 11 14.923 10.303 4.653 1.00 3.83 H new ATOM 0 HB2 ARG A 11 16.944 11.786 6.376 1.00 4.72 H new ATOM 0 HB3 ARG A 11 15.205 12.006 6.405 1.00 4.72 H new ATOM 0 HG2 ARG A 11 14.965 9.599 7.112 1.00 5.10 H new ATOM 0 HG3 ARG A 11 16.712 9.489 7.198 1.00 5.10 H new ATOM 0 HD2 ARG A 11 15.828 9.938 9.422 1.00 6.23 H new ATOM 0 HD3 ARG A 11 16.748 11.326 8.877 1.00 6.23 H new ATOM 0 HE ARG A 11 14.076 11.812 8.113 1.00 6.90 H new ATOM 0 HH11 ARG A 11 15.930 11.294 11.074 1.00 8.52 H new ATOM 0 HH12 ARG A 11 14.857 12.293 12.060 1.00 8.52 H new ATOM 0 HH21 ARG A 11 12.702 13.096 9.389 1.00 8.73 H new ATOM 0 HH22 ARG A 11 13.039 13.307 11.110 1.00 8.73 H new ATOM 205 N THR A 12 17.246 11.987 3.211 1.00 3.70 N ATOM 206 CA THR A 12 17.540 13.041 2.248 1.00 4.16 C ATOM 207 C THR A 12 17.117 12.632 0.841 1.00 3.92 C ATOM 208 O THR A 12 16.479 13.405 0.126 1.00 4.67 O ATOM 209 CB THR A 12 19.038 13.396 2.243 1.00 5.12 C ATOM 210 OG1 THR A 12 19.445 13.825 3.548 1.00 5.44 O ATOM 211 CG2 THR A 12 19.335 14.490 1.230 1.00 5.83 C ATOM 0 H THR A 12 18.013 11.332 3.365 1.00 3.70 H new ATOM 0 HA THR A 12 16.970 13.918 2.554 1.00 4.16 H new ATOM 0 HB THR A 12 19.597 12.503 1.962 1.00 5.12 H new ATOM 0 HG1 THR A 12 20.399 14.047 3.536 1.00 5.44 H new ATOM 0 HG21 THR A 12 20.400 14.722 1.247 1.00 5.83 H new ATOM 0 HG22 THR A 12 19.053 14.149 0.234 1.00 5.83 H new ATOM 0 HG23 THR A 12 18.765 15.384 1.482 1.00 5.83 H new ATOM 219 N ASP A 13 17.478 11.415 0.448 1.00 3.22 N ATOM 220 CA ASP A 13 17.135 10.903 -0.876 1.00 3.33 C ATOM 221 C ASP A 13 15.621 10.883 -1.069 1.00 3.09 C ATOM 222 O ASP A 13 14.939 9.968 -0.607 1.00 3.22 O ATOM 223 CB ASP A 13 17.709 9.499 -1.070 1.00 3.75 C ATOM 224 CG ASP A 13 17.396 8.930 -2.440 1.00 4.30 C ATOM 225 OD1 ASP A 13 16.333 8.290 -2.588 1.00 4.78 O ATOM 226 OD2 ASP A 13 18.214 9.124 -3.365 1.00 4.64 O ATOM 0 H ASP A 13 18.008 10.764 1.027 1.00 3.22 H new ATOM 0 HA ASP A 13 17.571 11.567 -1.623 1.00 3.33 H new ATOM 0 HB2 ASP A 13 18.790 9.529 -0.930 1.00 3.75 H new ATOM 0 HB3 ASP A 13 17.307 8.836 -0.304 1.00 3.75 H new