USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 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+ -164:sc= -0.123 (180deg=-0.499) USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= -0.0972 (180deg=-0.513) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.487 F(o=-1.9!,f=-0.49) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 21.584 12.483 6.868 1.00 13.72 N ATOM 19 CA LYS A 2 21.339 12.823 5.470 1.00 13.19 C ATOM 20 C LYS A 2 22.289 12.065 4.550 1.00 12.05 C ATOM 21 O LYS A 2 22.216 12.192 3.327 1.00 11.96 O ATOM 22 CB LYS A 2 21.499 14.330 5.254 1.00 13.87 C ATOM 23 CG LYS A 2 20.524 15.173 6.062 1.00 14.32 C ATOM 24 CD LYS A 2 19.094 15.026 5.556 1.00 15.08 C ATOM 25 CE LYS A 2 18.937 15.584 4.150 1.00 15.61 C ATOM 26 NZ LYS A 2 19.390 17.000 4.061 1.00 16.09 N ATOM 0 HA LYS A 2 20.317 12.533 5.227 1.00 13.19 H new ATOM 0 HB2 LYS A 2 22.517 14.619 5.515 1.00 13.87 H new ATOM 0 HB3 LYS A 2 21.366 14.552 4.195 1.00 13.87 H new ATOM 0 HG2 LYS A 2 20.571 14.878 7.110 1.00 14.32 H new ATOM 0 HG3 LYS A 2 20.821 16.220 6.012 1.00 14.32 H new ATOM 0 HD2 LYS A 2 18.811 13.973 5.564 1.00 15.08 H new ATOM 0 HD3 LYS A 2 18.413 15.544 6.232 1.00 15.08 H new ATOM 0 HE2 LYS A 2 19.510 14.975 3.451 1.00 15.61 H new ATOM 0 HE3 LYS A 2 17.892 15.517 3.848 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 19.026 17.427 3.185 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 19.031 17.531 4.880 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 20.429 17.032 4.056 1.00 16.09 H new ATOM 40 N LEU A 3 23.178 11.275 5.142 1.00 11.32 N ATOM 41 CA LEU A 3 24.146 10.503 4.376 1.00 10.29 C ATOM 42 C LEU A 3 23.676 9.066 4.187 1.00 9.21 C ATOM 43 O LEU A 3 24.485 8.143 4.085 1.00 9.00 O ATOM 44 CB LEU A 3 25.513 10.517 5.064 1.00 10.27 C ATOM 45 CG LEU A 3 26.308 11.822 4.937 1.00 10.39 C ATOM 46 CD1 LEU A 3 26.545 12.168 3.474 1.00 10.65 C ATOM 47 CD2 LEU A 3 25.595 12.962 5.648 1.00 10.84 C ATOM 0 H LEU A 3 23.247 11.153 6.152 1.00 11.32 H new ATOM 0 HA LEU A 3 24.238 10.968 3.395 1.00 10.29 H new ATOM 0 HB2 LEU A 3 25.368 10.303 6.123 1.00 10.27 H new ATOM 0 HB3 LEU A 3 26.114 9.706 4.654 1.00 10.27 H new ATOM 0 HG LEU A 3 27.276 11.676 5.416 1.00 10.39 H new ATOM 0 HD11 LEU A 3 27.111 13.097 3.407 1.00 10.65 H new ATOM 0 HD12 LEU A 3 27.108 11.366 2.997 1.00 10.65 H new ATOM 0 HD13 LEU A 3 25.587 12.289 2.969 1.00 10.65 H new ATOM 0 HD21 LEU A 3 26.178 13.877 5.544 1.00 10.84 H new ATOM 0 HD22 LEU A 3 24.610 13.107 5.205 1.00 10.84 H new ATOM 0 HD23 LEU A 3 25.486 12.720 6.705 1.00 10.84 H new ATOM 59 N LYS A 4 22.366 8.890 4.131 1.00 8.75 N ATOM 60 CA LYS A 4 21.776 7.570 3.952 1.00 7.88 C ATOM 61 C LYS A 4 21.912 7.112 2.505 1.00 6.56 C ATOM 62 O LYS A 4 22.361 5.997 2.234 1.00 6.12 O ATOM 63 CB LYS A 4 20.305 7.592 4.360 1.00 8.37 C ATOM 64 CG LYS A 4 20.079 8.117 5.768 1.00 9.77 C ATOM 65 CD LYS A 4 18.609 8.395 6.032 1.00 10.39 C ATOM 66 CE LYS A 4 17.800 7.109 6.100 1.00 11.36 C ATOM 67 NZ LYS A 4 18.303 6.191 7.161 1.00 12.01 N ATOM 0 H LYS A 4 21.687 9.647 4.207 1.00 8.75 H new ATOM 0 HA LYS A 4 22.310 6.865 4.589 1.00 7.88 H new ATOM 0 HB2 LYS A 4 19.749 8.211 3.656 1.00 8.37 H new ATOM 0 HB3 LYS A 4 19.900 6.583 4.287 1.00 8.37 H new ATOM 0 HG2 LYS A 4 20.448 7.390 6.492 1.00 9.77 H new ATOM 0 HG3 LYS A 4 20.655 9.031 5.913 1.00 9.77 H new ATOM 0 HD2 LYS A 4 18.504 8.942 6.969 1.00 10.39 H new ATOM 0 HD3 LYS A 4 18.212 9.034 5.244 1.00 10.39 H new ATOM 0 HE2 LYS A 4 16.754 7.348 6.293 1.00 11.36 H new ATOM 0 HE3 LYS A 4 17.839 6.604 5.135 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 17.565 5.497 7.398 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 19.149 5.693 6.817 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 18.547 6.741 8.009 1.00 12.01 H new ATOM 81 N GLN A 5 21.520 7.981 1.580 1.00 6.18 N ATOM 82 CA GLN A 5 21.599 7.676 0.156 1.00 5.10 C ATOM 83 C GLN A 5 21.995 8.916 -0.637 1.00 4.85 C ATOM 84 O GLN A 5 22.492 9.891 -0.071 1.00 5.41 O ATOM 85 CB GLN A 5 20.257 7.139 -0.346 1.00 5.37 C ATOM 86 CG GLN A 5 19.098 8.096 -0.124 1.00 6.31 C ATOM 87 CD GLN A 5 17.797 7.581 -0.707 1.00 6.77 C ATOM 88 OE1 GLN A 5 17.468 7.861 -1.860 1.00 6.74 O ATOM 89 NE2 GLN A 5 17.050 6.824 0.087 1.00 7.51 N ATOM 0 H GLN A 5 21.143 8.905 1.792 1.00 6.18 H new ATOM 0 HA GLN A 5 22.363 6.912 0.010 1.00 5.10 H new ATOM 0 HB2 GLN A 5 20.338 6.920 -1.411 1.00 5.37 H new ATOM 0 HB3 GLN A 5 20.041 6.197 0.157 1.00 5.37 H new ATOM 0 HG2 GLN A 5 18.971 8.265 0.945 1.00 6.31 H new ATOM 0 HG3 GLN A 5 19.337 9.060 -0.573 1.00 6.31 H new ATOM 0 HE21 GLN A 5 17.362 6.617 1.036 1.00 7.51 H new ATOM 0 HE22 GLN A 5 16.164 6.449 -0.252 1.00 7.51 H new ATOM 98 N ASP A 6 21.782 8.867 -1.950 1.00 4.37 N ATOM 99 CA ASP A 6 22.112 9.987 -2.830 1.00 4.44 C ATOM 100 C ASP A 6 23.613 10.270 -2.820 1.00 3.95 C ATOM 101 O ASP A 6 24.070 11.268 -3.376 1.00 4.03 O ATOM 102 CB ASP A 6 21.332 11.239 -2.410 1.00 5.16 C ATOM 103 CG ASP A 6 21.473 12.374 -3.407 1.00 6.02 C ATOM 104 OD1 ASP A 6 20.751 12.363 -4.425 1.00 6.55 O ATOM 105 OD2 ASP A 6 22.306 13.273 -3.167 1.00 6.42 O ATOM 0 H ASP A 6 21.381 8.061 -2.430 1.00 4.37 H new ATOM 0 HA ASP A 6 21.826 9.716 -3.846 1.00 4.44 H new ATOM 0 HB2 ASP A 6 20.278 10.986 -2.299 1.00 5.16 H new ATOM 0 HB3 ASP A 6 21.684 11.572 -1.434 1.00 5.16 H new ATOM 110 N ILE A 7 24.380 9.382 -2.193 1.00 4.03 N ATOM 111 CA ILE A 7 25.828 9.542 -2.119 1.00 4.18 C ATOM 112 C ILE A 7 26.464 9.329 -3.487 1.00 4.03 C ATOM 113 O ILE A 7 27.256 10.147 -3.953 1.00 4.59 O ATOM 114 CB ILE A 7 26.458 8.558 -1.114 1.00 5.06 C ATOM 115 CG1 ILE A 7 25.739 8.643 0.234 1.00 5.77 C ATOM 116 CG2 ILE A 7 27.944 8.852 -0.952 1.00 5.52 C ATOM 117 CD1 ILE A 7 26.225 7.629 1.247 1.00 6.57 C ATOM 0 H ILE A 7 24.023 8.546 -1.730 1.00 4.03 H new ATOM 0 HA ILE A 7 26.019 10.560 -1.779 1.00 4.18 H new ATOM 0 HB ILE A 7 26.347 7.544 -1.497 1.00 5.06 H new ATOM 0 HG12 ILE A 7 25.871 9.645 0.644 1.00 5.77 H new ATOM 0 HG13 ILE A 7 24.670 8.501 0.075 1.00 5.77 H new ATOM 0 HG21 ILE A 7 28.378 8.150 -0.240 1.00 5.52 H new ATOM 0 HG22 ILE A 7 28.443 8.746 -1.915 1.00 5.52 H new ATOM 0 HG23 ILE A 7 28.076 9.870 -0.585 1.00 5.52 H new ATOM 0 HD11 ILE A 7 25.670 7.749 2.177 1.00 6.57 H new ATOM 0 HD12 ILE A 7 26.068 6.623 0.859 1.00 6.57 H new ATOM 0 HD13 ILE A 7 27.287 7.784 1.436 1.00 6.57 H new ATOM 129 N LEU A 8 26.106 8.221 -4.118 1.00 3.78 N ATOM 130 CA LEU A 8 26.624 7.881 -5.438 1.00 4.24 C ATOM 131 C LEU A 8 25.491 7.405 -6.338 1.00 4.15 C ATOM 132 O LEU A 8 25.707 6.635 -7.274 1.00 4.91 O ATOM 133 CB LEU A 8 27.695 6.794 -5.322 1.00 5.10 C ATOM 134 CG LEU A 8 28.936 7.185 -4.516 1.00 6.03 C ATOM 135 CD1 LEU A 8 29.854 5.986 -4.332 1.00 6.66 C ATOM 136 CD2 LEU A 8 29.678 8.326 -5.199 1.00 6.63 C ATOM 0 H LEU A 8 25.454 7.536 -3.735 1.00 3.78 H new ATOM 0 HA LEU A 8 27.074 8.771 -5.878 1.00 4.24 H new ATOM 0 HB2 LEU A 8 27.247 5.912 -4.864 1.00 5.10 H new ATOM 0 HB3 LEU A 8 28.009 6.507 -6.326 1.00 5.10 H new ATOM 0 HG LEU A 8 28.613 7.524 -3.532 1.00 6.03 H new ATOM 0 HD11 LEU A 8 30.731 6.284 -3.757 1.00 6.66 H new ATOM 0 HD12 LEU A 8 29.321 5.198 -3.800 1.00 6.66 H new ATOM 0 HD13 LEU A 8 30.169 5.616 -5.308 1.00 6.66 H new ATOM 0 HD21 LEU A 8 30.557 8.591 -4.612 1.00 6.63 H new ATOM 0 HD22 LEU A 8 29.988 8.013 -6.196 1.00 6.63 H new ATOM 0 HD23 LEU A 8 29.020 9.192 -5.278 1.00 6.63 H new ATOM 148 N ASN A 9 24.281 7.880 -6.044 1.00 3.64 N ATOM 149 CA ASN A 9 23.095 7.508 -6.810 1.00 4.09 C ATOM 150 C ASN A 9 22.849 6.005 -6.707 1.00 3.65 C ATOM 151 O ASN A 9 22.157 5.418 -7.540 1.00 4.39 O ATOM 152 CB ASN A 9 23.245 7.919 -8.278 1.00 4.82 C ATOM 153 CG ASN A 9 21.949 7.783 -9.055 1.00 5.28 C ATOM 154 OD1 ASN A 9 20.826 8.004 -8.380 1.00 5.88 O flip ATOM 155 ND2 ASN A 9 21.959 7.485 -10.250 1.00 5.40 N flip ATOM 0 H ASN A 9 24.097 8.526 -5.277 1.00 3.64 H new ATOM 0 HA ASN A 9 22.238 8.036 -6.391 1.00 4.09 H new ATOM 0 HB2 ASN A 9 23.589 8.952 -8.329 1.00 4.82 H new ATOM 0 HB3 ASN A 9 24.013 7.304 -8.748 1.00 4.82 H new ATOM 0 HD21 ASN A 9 22.846 7.324 -10.728 1.00 5.40 H new ATOM 0 HD22 ASN A 9 21.081 7.399 -10.762 1.00 5.40 H new ATOM 162 N LEU A 10 23.412 5.391 -5.671 1.00 2.89 N ATOM 163 CA LEU A 10 23.262 3.957 -5.454 1.00 3.16 C ATOM 164 C LEU A 10 22.527 3.686 -4.144 1.00 3.00 C ATOM 165 O LEU A 10 23.095 3.837 -3.061 1.00 3.34 O ATOM 166 CB LEU A 10 24.639 3.279 -5.439 1.00 4.00 C ATOM 167 CG LEU A 10 24.664 1.801 -5.853 1.00 4.95 C ATOM 168 CD1 LEU A 10 23.833 0.952 -4.904 1.00 5.53 C ATOM 169 CD2 LEU A 10 24.176 1.638 -7.286 1.00 5.82 C ATOM 0 H LEU A 10 23.977 5.866 -4.967 1.00 2.89 H new ATOM 0 HA LEU A 10 22.672 3.543 -6.272 1.00 3.16 H new ATOM 0 HB2 LEU A 10 25.302 3.833 -6.103 1.00 4.00 H new ATOM 0 HB3 LEU A 10 25.052 3.362 -4.434 1.00 4.00 H new ATOM 0 HG LEU A 10 25.696 1.454 -5.798 1.00 4.95 H new ATOM 0 HD11 LEU A 10 23.869 -0.090 -5.222 1.00 5.53 H new ATOM 0 HD12 LEU A 10 24.234 1.037 -3.894 1.00 5.53 H new ATOM 0 HD13 LEU A 10 22.800 1.299 -4.915 1.00 5.53 H new ATOM 0 HD21 LEU A 10 24.201 0.584 -7.561 1.00 5.82 H new ATOM 0 HD22 LEU A 10 23.155 2.010 -7.367 1.00 5.82 H new ATOM 0 HD23 LEU A 10 24.823 2.204 -7.957 1.00 5.82 H new ATOM 181 N ARG A 11 21.263 3.289 -4.251 1.00 3.22 N ATOM 182 CA ARG A 11 20.448 2.996 -3.076 1.00 3.83 C ATOM 183 C ARG A 11 21.098 1.908 -2.225 1.00 3.89 C ATOM 184 O ARG A 11 21.271 0.775 -2.673 1.00 4.53 O ATOM 185 CB ARG A 11 19.045 2.562 -3.500 1.00 4.72 C ATOM 186 CG ARG A 11 18.300 3.616 -4.298 1.00 5.10 C ATOM 187 CD ARG A 11 16.899 3.152 -4.666 1.00 6.23 C ATOM 188 NE ARG A 11 16.168 4.166 -5.422 1.00 6.90 N ATOM 189 CZ ARG A 11 14.901 4.034 -5.800 1.00 7.99 C ATOM 190 NH1 ARG A 11 14.226 2.933 -5.495 1.00 8.52 N ATOM 191 NH2 ARG A 11 14.309 5.001 -6.486 1.00 8.73 N ATOM 0 H ARG A 11 20.780 3.162 -5.140 1.00 3.22 H new ATOM 0 HA ARG A 11 20.372 3.904 -2.477 1.00 3.83 H new ATOM 0 HB2 ARG A 11 19.119 1.652 -4.096 1.00 4.72 H new ATOM 0 HB3 ARG A 11 18.466 2.314 -2.611 1.00 4.72 H new ATOM 0 HG2 ARG A 11 18.238 4.537 -3.718 1.00 5.10 H new ATOM 0 HG3 ARG A 11 18.857 3.848 -5.206 1.00 5.10 H new ATOM 0 HD2 ARG A 11 16.963 2.237 -5.255 1.00 6.23 H new ATOM 0 HD3 ARG A 11 16.347 2.909 -3.758 1.00 6.23 H new ATOM 0 HE ARG A 11 16.658 5.024 -5.674 1.00 6.90 H new ATOM 0 HH11 ARG A 11 14.680 2.186 -4.969 1.00 8.52 H new ATOM 0 HH12 ARG A 11 13.253 2.834 -5.786 1.00 8.52 H new ATOM 0 HH21 ARG A 11 14.826 5.847 -6.724 1.00 8.73 H new ATOM 0 HH22 ARG A 11 13.336 4.899 -6.776 1.00 8.73 H new ATOM 205 N THR A 12 21.454 2.263 -0.993 1.00 3.70 N ATOM 206 CA THR A 12 22.092 1.322 -0.079 1.00 4.16 C ATOM 207 C THR A 12 21.077 0.707 0.880 1.00 3.92 C ATOM 208 O THR A 12 21.062 -0.508 1.088 1.00 4.67 O ATOM 209 CB THR A 12 23.205 2.004 0.738 1.00 5.12 C ATOM 210 OG1 THR A 12 24.147 2.627 -0.142 1.00 5.44 O ATOM 211 CG2 THR A 12 23.925 0.999 1.625 1.00 5.83 C ATOM 0 H THR A 12 21.311 3.196 -0.605 1.00 3.70 H new ATOM 0 HA THR A 12 22.529 0.534 -0.692 1.00 4.16 H new ATOM 0 HB THR A 12 22.743 2.760 1.374 1.00 5.12 H new ATOM 0 HG1 THR A 12 24.851 3.060 0.385 1.00 5.44 H new ATOM 0 HG21 THR A 12 24.706 1.507 2.191 1.00 5.83 H new ATOM 0 HG22 THR A 12 23.213 0.547 2.315 1.00 5.83 H new ATOM 0 HG23 THR A 12 24.373 0.222 1.005 1.00 5.83 H new ATOM 219 N ASP A 13 20.231 1.550 1.463 1.00 3.22 N ATOM 220 CA ASP A 13 19.216 1.090 2.403 1.00 3.33 C ATOM 221 C ASP A 13 18.070 0.392 1.677 1.00 3.09 C ATOM 222 O ASP A 13 17.238 1.038 1.040 1.00 3.22 O ATOM 223 CB ASP A 13 18.683 2.265 3.224 1.00 3.75 C ATOM 224 CG ASP A 13 18.186 3.405 2.357 1.00 4.30 C ATOM 225 OD1 ASP A 13 19.021 4.221 1.912 1.00 4.64 O ATOM 226 OD2 ASP A 13 16.962 3.483 2.121 1.00 4.78 O ATOM 0 H ASP A 13 20.229 2.557 1.300 1.00 3.22 H new ATOM 0 HA ASP A 13 19.681 0.369 3.075 1.00 3.33 H new ATOM 0 HB2 ASP A 13 17.870 1.918 3.862 1.00 3.75 H new ATOM 0 HB3 ASP A 13 19.471 2.631 3.882 1.00 3.75 H new