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+ -165:sc= -0.0926 (180deg=-0.407) USER MOD Single : A 4 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0562) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0939 F(o=-1.4,f=-0.094) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 29.869 7.117 -1.617 1.00 13.72 N ATOM 19 CA LYS A 2 28.898 7.617 -0.645 1.00 13.19 C ATOM 20 C LYS A 2 27.632 6.762 -0.642 1.00 12.05 C ATOM 21 O LYS A 2 27.565 5.730 -1.312 1.00 11.96 O ATOM 22 CB LYS A 2 28.543 9.076 -0.951 1.00 13.87 C ATOM 23 CG LYS A 2 29.755 9.969 -1.171 1.00 14.32 C ATOM 24 CD LYS A 2 30.641 10.032 0.064 1.00 15.08 C ATOM 25 CE LYS A 2 31.868 10.895 -0.178 1.00 15.61 C ATOM 26 NZ LYS A 2 32.672 10.405 -1.330 1.00 16.09 N ATOM 0 HA LYS A 2 29.352 7.559 0.344 1.00 13.19 H new ATOM 0 HB2 LYS A 2 27.913 9.108 -1.840 1.00 13.87 H new ATOM 0 HB3 LYS A 2 27.952 9.477 -0.127 1.00 13.87 H new ATOM 0 HG2 LYS A 2 30.334 9.595 -2.015 1.00 14.32 H new ATOM 0 HG3 LYS A 2 29.424 10.974 -1.432 1.00 14.32 H new ATOM 0 HD2 LYS A 2 30.071 10.433 0.902 1.00 15.08 H new ATOM 0 HD3 LYS A 2 30.952 9.025 0.343 1.00 15.08 H new ATOM 0 HE2 LYS A 2 31.558 11.923 -0.363 1.00 15.61 H new ATOM 0 HE3 LYS A 2 32.487 10.905 0.719 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 33.613 10.848 -1.310 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 32.774 9.372 -1.268 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 32.192 10.652 -2.219 1.00 16.09 H new ATOM 40 N LEU A 3 26.631 7.198 0.120 1.00 11.32 N ATOM 41 CA LEU A 3 25.366 6.481 0.213 1.00 10.29 C ATOM 42 C LEU A 3 24.281 7.373 0.810 1.00 9.21 C ATOM 43 O LEU A 3 24.498 8.032 1.828 1.00 9.00 O ATOM 44 CB LEU A 3 25.528 5.217 1.062 1.00 10.27 C ATOM 45 CG LEU A 3 24.304 4.296 1.097 1.00 10.39 C ATOM 46 CD1 LEU A 3 24.048 3.697 -0.277 1.00 10.65 C ATOM 47 CD2 LEU A 3 24.493 3.198 2.132 1.00 10.84 C ATOM 0 H LEU A 3 26.674 8.048 0.683 1.00 11.32 H new ATOM 0 HA LEU A 3 25.065 6.194 -0.795 1.00 10.29 H new ATOM 0 HB2 LEU A 3 26.379 4.650 0.684 1.00 10.27 H new ATOM 0 HB3 LEU A 3 25.770 5.512 2.083 1.00 10.27 H new ATOM 0 HG LEU A 3 23.434 4.889 1.380 1.00 10.39 H new ATOM 0 HD11 LEU A 3 23.175 3.046 -0.233 1.00 10.65 H new ATOM 0 HD12 LEU A 3 23.868 4.497 -0.995 1.00 10.65 H new ATOM 0 HD13 LEU A 3 24.917 3.118 -0.589 1.00 10.65 H new ATOM 0 HD21 LEU A 3 23.614 2.553 2.143 1.00 10.84 H new ATOM 0 HD22 LEU A 3 25.373 2.607 1.879 1.00 10.84 H new ATOM 0 HD23 LEU A 3 24.627 3.645 3.117 1.00 10.84 H new ATOM 59 N LYS A 4 23.113 7.390 0.171 1.00 8.75 N ATOM 60 CA LYS A 4 21.999 8.208 0.640 1.00 7.88 C ATOM 61 C LYS A 4 20.933 7.350 1.313 1.00 6.56 C ATOM 62 O LYS A 4 20.569 7.586 2.465 1.00 6.12 O ATOM 63 CB LYS A 4 21.374 8.979 -0.526 1.00 8.37 C ATOM 64 CG LYS A 4 22.368 9.799 -1.335 1.00 9.77 C ATOM 65 CD LYS A 4 23.092 8.949 -2.366 1.00 10.39 C ATOM 66 CE LYS A 4 23.923 9.804 -3.310 1.00 11.36 C ATOM 67 NZ LYS A 4 24.972 10.574 -2.586 1.00 12.01 N ATOM 0 H LYS A 4 22.915 6.848 -0.670 1.00 8.75 H new ATOM 0 HA LYS A 4 22.391 8.915 1.372 1.00 7.88 H new ATOM 0 HB2 LYS A 4 20.878 8.272 -1.190 1.00 8.37 H new ATOM 0 HB3 LYS A 4 20.604 9.644 -0.136 1.00 8.37 H new ATOM 0 HG2 LYS A 4 21.845 10.613 -1.837 1.00 9.77 H new ATOM 0 HG3 LYS A 4 23.096 10.254 -0.663 1.00 9.77 H new ATOM 0 HD2 LYS A 4 23.738 8.232 -1.859 1.00 10.39 H new ATOM 0 HD3 LYS A 4 22.365 8.373 -2.939 1.00 10.39 H new ATOM 0 HE2 LYS A 4 24.393 9.166 -4.058 1.00 11.36 H new ATOM 0 HE3 LYS A 4 23.270 10.494 -3.844 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 25.600 11.036 -3.274 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 24.522 11.296 -1.988 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 25.527 9.928 -1.990 1.00 12.01 H new ATOM 81 N GLN A 5 20.437 6.355 0.586 1.00 6.18 N ATOM 82 CA GLN A 5 19.406 5.464 1.105 1.00 5.10 C ATOM 83 C GLN A 5 19.802 4.001 0.935 1.00 4.85 C ATOM 84 O GLN A 5 20.953 3.690 0.623 1.00 5.41 O ATOM 85 CB GLN A 5 18.078 5.725 0.395 1.00 5.37 C ATOM 86 CG GLN A 5 18.171 5.635 -1.119 1.00 6.31 C ATOM 87 CD GLN A 5 16.872 5.999 -1.807 1.00 6.77 C ATOM 88 OE1 GLN A 5 15.787 5.795 -1.261 1.00 6.74 O ATOM 89 NE2 GLN A 5 16.975 6.541 -3.015 1.00 7.51 N ATOM 0 H GLN A 5 20.733 6.145 -0.367 1.00 6.18 H new ATOM 0 HA GLN A 5 19.294 5.667 2.170 1.00 5.10 H new ATOM 0 HB2 GLN A 5 17.339 5.006 0.749 1.00 5.37 H new ATOM 0 HB3 GLN A 5 17.717 6.716 0.670 1.00 5.37 H new ATOM 0 HG2 GLN A 5 18.962 6.298 -1.470 1.00 6.31 H new ATOM 0 HG3 GLN A 5 18.456 4.622 -1.402 1.00 6.31 H new ATOM 0 HE21 GLN A 5 17.895 6.692 -3.429 1.00 7.51 H new ATOM 0 HE22 GLN A 5 16.134 6.806 -3.528 1.00 7.51 H new ATOM 98 N ASP A 6 18.839 3.108 1.142 1.00 4.37 N ATOM 99 CA ASP A 6 19.076 1.677 1.010 1.00 4.44 C ATOM 100 C ASP A 6 18.307 1.111 -0.180 1.00 3.95 C ATOM 101 O ASP A 6 17.078 1.049 -0.165 1.00 4.03 O ATOM 102 CB ASP A 6 18.661 0.954 2.292 1.00 5.16 C ATOM 103 CG ASP A 6 19.414 1.457 3.506 1.00 6.02 C ATOM 104 OD1 ASP A 6 20.592 1.078 3.676 1.00 6.42 O ATOM 105 OD2 ASP A 6 18.826 2.232 4.292 1.00 6.55 O ATOM 0 H ASP A 6 17.884 3.353 1.403 1.00 4.37 H new ATOM 0 HA ASP A 6 20.141 1.519 0.841 1.00 4.44 H new ATOM 0 HB2 ASP A 6 17.591 1.086 2.451 1.00 5.16 H new ATOM 0 HB3 ASP A 6 18.836 -0.116 2.176 1.00 5.16 H new ATOM 110 N ILE A 7 19.041 0.702 -1.210 1.00 4.03 N ATOM 111 CA ILE A 7 18.432 0.149 -2.409 1.00 4.18 C ATOM 112 C ILE A 7 17.689 -1.152 -2.112 1.00 4.03 C ATOM 113 O ILE A 7 16.713 -1.489 -2.782 1.00 4.59 O ATOM 114 CB ILE A 7 19.493 -0.112 -3.495 1.00 5.06 C ATOM 115 CG1 ILE A 7 18.821 -0.548 -4.798 1.00 5.77 C ATOM 116 CG2 ILE A 7 20.488 -1.163 -3.025 1.00 5.52 C ATOM 117 CD1 ILE A 7 19.774 -0.660 -5.968 1.00 6.57 C ATOM 0 H ILE A 7 20.060 0.744 -1.236 1.00 4.03 H new ATOM 0 HA ILE A 7 17.716 0.887 -2.771 1.00 4.18 H new ATOM 0 HB ILE A 7 20.037 0.814 -3.681 1.00 5.06 H new ATOM 0 HG12 ILE A 7 18.337 -1.512 -4.642 1.00 5.77 H new ATOM 0 HG13 ILE A 7 18.036 0.166 -5.048 1.00 5.77 H new ATOM 0 HG21 ILE A 7 21.230 -1.335 -3.804 1.00 5.52 H new ATOM 0 HG22 ILE A 7 20.986 -0.814 -2.120 1.00 5.52 H new ATOM 0 HG23 ILE A 7 19.961 -2.094 -2.813 1.00 5.52 H new ATOM 0 HD11 ILE A 7 19.225 -0.973 -6.856 1.00 6.57 H new ATOM 0 HD12 ILE A 7 20.239 0.308 -6.152 1.00 6.57 H new ATOM 0 HD13 ILE A 7 20.545 -1.396 -5.740 1.00 6.57 H new ATOM 129 N LEU A 8 18.156 -1.877 -1.102 1.00 3.78 N ATOM 130 CA LEU A 8 17.546 -3.138 -0.722 1.00 4.24 C ATOM 131 C LEU A 8 17.874 -3.481 0.723 1.00 4.15 C ATOM 132 O LEU A 8 17.255 -4.362 1.322 1.00 4.91 O ATOM 133 CB LEU A 8 18.034 -4.252 -1.646 1.00 5.10 C ATOM 134 CG LEU A 8 17.184 -5.517 -1.638 1.00 6.03 C ATOM 135 CD1 LEU A 8 15.754 -5.189 -2.034 1.00 6.66 C ATOM 136 CD2 LEU A 8 17.780 -6.552 -2.575 1.00 6.63 C ATOM 0 H LEU A 8 18.958 -1.609 -0.532 1.00 3.78 H new ATOM 0 HA LEU A 8 16.464 -3.041 -0.816 1.00 4.24 H new ATOM 0 HB2 LEU A 8 18.074 -3.866 -2.665 1.00 5.10 H new ATOM 0 HB3 LEU A 8 19.053 -4.516 -1.364 1.00 5.10 H new ATOM 0 HG LEU A 8 17.173 -5.932 -0.630 1.00 6.03 H new ATOM 0 HD11 LEU A 8 15.156 -6.100 -2.025 1.00 6.66 H new ATOM 0 HD12 LEU A 8 15.336 -4.473 -1.326 1.00 6.66 H new ATOM 0 HD13 LEU A 8 15.743 -4.758 -3.035 1.00 6.66 H new ATOM 0 HD21 LEU A 8 17.165 -7.452 -2.562 1.00 6.63 H new ATOM 0 HD22 LEU A 8 17.813 -6.150 -3.588 1.00 6.63 H new ATOM 0 HD23 LEU A 8 18.791 -6.798 -2.249 1.00 6.63 H new ATOM 148 N ASN A 9 18.850 -2.775 1.277 1.00 3.64 N ATOM 149 CA ASN A 9 19.263 -2.995 2.656 1.00 4.09 C ATOM 150 C ASN A 9 18.092 -2.761 3.597 1.00 3.65 C ATOM 151 O ASN A 9 17.954 -3.436 4.618 1.00 4.39 O ATOM 152 CB ASN A 9 20.421 -2.064 3.024 1.00 4.82 C ATOM 153 CG ASN A 9 21.475 -1.991 1.938 1.00 5.28 C ATOM 154 OD1 ASN A 9 21.334 -1.020 1.039 1.00 5.88 O flip ATOM 155 ND2 ASN A 9 22.410 -2.791 1.907 1.00 5.40 N flip ATOM 0 H ASN A 9 19.371 -2.044 0.792 1.00 3.64 H new ATOM 0 HA ASN A 9 19.599 -4.027 2.755 1.00 4.09 H new ATOM 0 HB2 ASN A 9 20.032 -1.064 3.216 1.00 4.82 H new ATOM 0 HB3 ASN A 9 20.881 -2.410 3.950 1.00 4.82 H new ATOM 0 HD21 ASN A 9 22.481 -3.521 2.616 1.00 5.40 H new ATOM 0 HD22 ASN A 9 23.114 -2.724 1.172 1.00 5.40 H new ATOM 162 N LEU A 10 17.243 -1.801 3.236 1.00 2.89 N ATOM 163 CA LEU A 10 16.073 -1.463 4.042 1.00 3.16 C ATOM 164 C LEU A 10 15.254 -0.360 3.376 1.00 3.00 C ATOM 165 O LEU A 10 15.590 0.820 3.478 1.00 3.34 O ATOM 166 CB LEU A 10 16.497 -1.019 5.445 1.00 4.00 C ATOM 167 CG LEU A 10 15.348 -0.795 6.430 1.00 4.95 C ATOM 168 CD1 LEU A 10 14.633 -2.104 6.729 1.00 5.53 C ATOM 169 CD2 LEU A 10 15.866 -0.164 7.715 1.00 5.82 C ATOM 0 H LEU A 10 17.344 -1.243 2.388 1.00 2.89 H new ATOM 0 HA LEU A 10 15.454 -2.356 4.124 1.00 3.16 H new ATOM 0 HB2 LEU A 10 17.169 -1.771 5.859 1.00 4.00 H new ATOM 0 HB3 LEU A 10 17.067 -0.094 5.360 1.00 4.00 H new ATOM 0 HG LEU A 10 14.632 -0.112 5.973 1.00 4.95 H new ATOM 0 HD11 LEU A 10 13.820 -1.922 7.431 1.00 5.53 H new ATOM 0 HD12 LEU A 10 14.229 -2.517 5.805 1.00 5.53 H new ATOM 0 HD13 LEU A 10 15.338 -2.812 7.165 1.00 5.53 H new ATOM 0 HD21 LEU A 10 15.036 -0.011 8.405 1.00 5.82 H new ATOM 0 HD22 LEU A 10 16.603 -0.824 8.173 1.00 5.82 H new ATOM 0 HD23 LEU A 10 16.330 0.796 7.488 1.00 5.82 H new ATOM 181 N ARG A 11 14.182 -0.750 2.694 1.00 3.22 N ATOM 182 CA ARG A 11 13.319 0.212 2.016 1.00 3.83 C ATOM 183 C ARG A 11 12.433 0.945 3.016 1.00 3.89 C ATOM 184 O ARG A 11 11.592 0.336 3.680 1.00 4.53 O ATOM 185 CB ARG A 11 12.449 -0.491 0.969 1.00 4.72 C ATOM 186 CG ARG A 11 13.247 -1.243 -0.081 1.00 5.10 C ATOM 187 CD ARG A 11 12.342 -1.846 -1.145 1.00 6.23 C ATOM 188 NE ARG A 11 11.314 -2.710 -0.568 1.00 6.90 N ATOM 189 CZ ARG A 11 10.284 -3.194 -1.259 1.00 7.99 C ATOM 190 NH1 ARG A 11 10.138 -2.892 -2.542 1.00 8.52 N ATOM 191 NH2 ARG A 11 9.399 -3.983 -0.665 1.00 8.73 N ATOM 0 H ARG A 11 13.890 -1.722 2.596 1.00 3.22 H new ATOM 0 HA ARG A 11 13.957 0.941 1.516 1.00 3.83 H new ATOM 0 HB2 ARG A 11 11.781 -1.189 1.474 1.00 4.72 H new ATOM 0 HB3 ARG A 11 11.821 0.250 0.474 1.00 4.72 H new ATOM 0 HG2 ARG A 11 13.961 -0.566 -0.550 1.00 5.10 H new ATOM 0 HG3 ARG A 11 13.825 -2.034 0.397 1.00 5.10 H new ATOM 0 HD2 ARG A 11 11.866 -1.046 -1.711 1.00 6.23 H new ATOM 0 HD3 ARG A 11 12.944 -2.420 -1.849 1.00 6.23 H new ATOM 0 HE ARG A 11 11.390 -2.956 0.419 1.00 6.90 H new ATOM 0 HH11 ARG A 11 10.817 -2.286 -3.004 1.00 8.52 H new ATOM 0 HH12 ARG A 11 9.347 -3.265 -3.067 1.00 8.52 H new ATOM 0 HH21 ARG A 11 9.507 -4.219 0.321 1.00 8.73 H new ATOM 0 HH22 ARG A 11 8.610 -4.354 -1.194 1.00 8.73 H new ATOM 205 N THR A 12 12.623 2.259 3.121 1.00 3.70 N ATOM 206 CA THR A 12 11.837 3.072 4.042 1.00 4.16 C ATOM 207 C THR A 12 11.526 4.442 3.448 1.00 3.92 C ATOM 208 O THR A 12 10.403 4.934 3.565 1.00 4.67 O ATOM 209 CB THR A 12 12.561 3.258 5.390 1.00 5.12 C ATOM 210 OG1 THR A 12 11.835 4.182 6.212 1.00 5.44 O ATOM 211 CG2 THR A 12 13.981 3.766 5.182 1.00 5.83 C ATOM 0 H THR A 12 13.313 2.781 2.580 1.00 3.70 H new ATOM 0 HA THR A 12 10.903 2.536 4.212 1.00 4.16 H new ATOM 0 HB THR A 12 12.610 2.288 5.885 1.00 5.12 H new ATOM 0 HG1 THR A 12 12.300 4.294 7.067 1.00 5.44 H new ATOM 0 HG21 THR A 12 14.469 3.888 6.149 1.00 5.83 H new ATOM 0 HG22 THR A 12 14.540 3.048 4.582 1.00 5.83 H new ATOM 0 HG23 THR A 12 13.952 4.726 4.666 1.00 5.83 H new ATOM 219 N ASP A 13 12.524 5.049 2.809 1.00 3.22 N ATOM 220 CA ASP A 13 12.356 6.364 2.198 1.00 3.33 C ATOM 221 C ASP A 13 11.895 7.394 3.226 1.00 3.09 C ATOM 222 O ASP A 13 12.710 8.012 3.910 1.00 3.22 O ATOM 223 CB ASP A 13 11.369 6.287 1.029 1.00 3.75 C ATOM 224 CG ASP A 13 11.072 7.648 0.426 1.00 4.30 C ATOM 225 OD1 ASP A 13 11.909 8.148 -0.355 1.00 4.78 O ATOM 226 OD2 ASP A 13 10.002 8.214 0.737 1.00 4.64 O ATOM 0 H ASP A 13 13.457 4.651 2.701 1.00 3.22 H new ATOM 0 HA ASP A 13 13.324 6.686 1.815 1.00 3.33 H new ATOM 0 HB2 ASP A 13 11.775 5.633 0.258 1.00 3.75 H new ATOM 0 HB3 ASP A 13 10.439 5.835 1.373 1.00 3.75 H new