USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 124 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= -0.183 (180deg=-1.03) USER MOD Single : A 16 HIS : no HE2:sc= -5.31! C(o=-5.3!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 -6.285 -14.576 2.838 1.00 0.00 N ATOM 11 CA VAL A 2 -6.621 -13.163 2.956 1.00 0.00 C ATOM 12 C VAL A 2 -5.498 -12.397 3.648 1.00 0.00 C ATOM 13 O VAL A 2 -5.149 -11.289 3.242 1.00 0.00 O ATOM 14 CB VAL A 2 -7.913 -12.996 3.744 1.00 0.00 C ATOM 15 CG1 VAL A 2 -8.427 -11.564 3.589 1.00 0.00 C ATOM 16 CG2 VAL A 2 -8.965 -13.974 3.214 1.00 0.00 C ATOM 0 HA VAL A 2 -6.754 -12.760 1.952 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.722 -13.201 4.797 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.352 -11.446 4.154 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.680 -10.866 3.967 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.616 -11.357 2.536 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.890 -13.854 3.778 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.154 -13.769 2.160 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.601 -14.995 3.326 1.00 0.00 H new ATOM 26 N VAL A 3 -4.935 -12.994 4.694 1.00 0.00 N ATOM 27 CA VAL A 3 -3.851 -12.356 5.432 1.00 0.00 C ATOM 28 C VAL A 3 -2.712 -11.978 4.490 1.00 0.00 C ATOM 29 O VAL A 3 -2.047 -10.960 4.682 1.00 0.00 O ATOM 30 CB VAL A 3 -3.327 -13.301 6.514 1.00 0.00 C ATOM 31 CG1 VAL A 3 -2.362 -12.544 7.430 1.00 0.00 C ATOM 32 CG2 VAL A 3 -4.500 -13.831 7.341 1.00 0.00 C ATOM 0 H VAL A 3 -5.209 -13.911 5.047 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.239 -11.450 5.898 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.806 -14.135 6.044 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.989 -13.218 8.201 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.525 -12.165 6.843 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.884 -11.710 7.899 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.126 -14.505 8.112 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.021 -12.996 7.810 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.189 -14.370 6.691 1.00 0.00 H new ATOM 42 N ASP A 4 -2.494 -12.804 3.473 1.00 0.00 N ATOM 43 CA ASP A 4 -1.433 -12.547 2.506 1.00 0.00 C ATOM 44 C ASP A 4 -1.770 -11.329 1.651 1.00 0.00 C ATOM 45 O ASP A 4 -0.976 -10.394 1.546 1.00 0.00 O ATOM 46 CB ASP A 4 -1.244 -13.769 1.604 1.00 0.00 C ATOM 47 CG ASP A 4 0.067 -13.653 0.834 1.00 0.00 C ATOM 48 OD1 ASP A 4 0.012 -13.532 -0.378 1.00 0.00 O ATOM 49 OD2 ASP A 4 1.108 -13.686 1.469 1.00 0.00 O ATOM 0 H ASP A 4 -3.033 -13.652 3.297 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.510 -12.350 3.051 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.243 -14.678 2.205 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.078 -13.849 0.907 1.00 0.00 H new ATOM 54 N ILE A 5 -2.951 -11.347 1.044 1.00 0.00 N ATOM 55 CA ILE A 5 -3.384 -10.240 0.200 1.00 0.00 C ATOM 56 C ILE A 5 -3.494 -8.953 1.014 1.00 0.00 C ATOM 57 O ILE A 5 -3.077 -7.885 0.564 1.00 0.00 O ATOM 58 CB ILE A 5 -4.740 -10.566 -0.432 1.00 0.00 C ATOM 59 CG1 ILE A 5 -4.731 -12.011 -0.943 1.00 0.00 C ATOM 60 CG2 ILE A 5 -5.007 -9.613 -1.599 1.00 0.00 C ATOM 61 CD1 ILE A 5 -3.492 -12.247 -1.811 1.00 0.00 C ATOM 0 H ILE A 5 -3.622 -12.111 1.120 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.642 -10.095 -0.585 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.524 -10.449 0.316 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.734 -12.704 -0.102 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.634 -12.208 -1.521 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.973 -9.848 -2.047 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.016 -8.586 -1.235 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.223 -9.726 -2.348 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.491 -13.276 -2.171 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.508 -11.565 -2.661 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.594 -12.069 -1.219 1.00 0.00 H new ATOM 73 N LEU A 6 -4.058 -9.061 2.213 1.00 0.00 N ATOM 74 CA LEU A 6 -4.218 -7.898 3.079 1.00 0.00 C ATOM 75 C LEU A 6 -2.910 -7.115 3.173 1.00 0.00 C ATOM 76 O LEU A 6 -2.856 -5.934 2.831 1.00 0.00 O ATOM 77 CB LEU A 6 -4.655 -8.347 4.480 1.00 0.00 C ATOM 78 CG LEU A 6 -5.420 -7.217 5.175 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.897 -7.694 6.549 1.00 0.00 C ATOM 80 CD2 LEU A 6 -4.500 -6.002 5.347 1.00 0.00 C ATOM 0 H LEU A 6 -4.409 -9.935 2.605 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.983 -7.250 2.651 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.285 -9.233 4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.782 -8.624 5.071 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.280 -6.936 4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.442 -6.890 7.044 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.553 -8.556 6.427 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.036 -7.976 7.155 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.046 -5.199 5.842 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.638 -6.281 5.953 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.161 -5.661 4.369 1.00 0.00 H new ATOM 92 N LYS A 7 -1.859 -7.784 3.638 1.00 0.00 N ATOM 93 CA LYS A 7 -0.560 -7.151 3.775 1.00 0.00 C ATOM 94 C LYS A 7 -0.124 -6.517 2.456 1.00 0.00 C ATOM 95 O LYS A 7 0.321 -5.370 2.426 1.00 0.00 O ATOM 96 CB LYS A 7 0.459 -8.206 4.211 1.00 0.00 C ATOM 97 CG LYS A 7 1.544 -7.560 5.076 1.00 0.00 C ATOM 98 CD LYS A 7 0.949 -7.188 6.443 1.00 0.00 C ATOM 99 CE LYS A 7 1.815 -7.764 7.567 1.00 0.00 C ATOM 100 NZ LYS A 7 1.157 -7.511 8.880 1.00 0.00 N ATOM 0 H LYS A 7 -1.886 -8.763 3.925 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.623 -6.361 4.524 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.041 -8.997 4.770 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.910 -8.672 3.335 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.380 -8.248 5.205 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.937 -6.671 4.583 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.888 -6.104 6.539 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.068 -7.573 6.523 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.957 -8.835 7.419 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.804 -7.306 7.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.745 -7.902 9.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.044 -6.487 9.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.223 -7.968 8.894 1.00 0.00 H new ATOM 114 N GLY A 8 -0.254 -7.272 1.370 1.00 0.00 N ATOM 115 CA GLY A 8 0.132 -6.776 0.056 1.00 0.00 C ATOM 116 C GLY A 8 -0.782 -5.645 -0.396 1.00 0.00 C ATOM 117 O GLY A 8 -0.392 -4.799 -1.200 1.00 0.00 O ATOM 0 H GLY A 8 -0.621 -8.224 1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.163 -6.424 0.086 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.094 -7.590 -0.668 1.00 0.00 H new ATOM 121 N ALA A 9 -1.999 -5.642 0.126 1.00 0.00 N ATOM 122 CA ALA A 9 -2.971 -4.613 -0.228 1.00 0.00 C ATOM 123 C ALA A 9 -2.621 -3.289 0.442 1.00 0.00 C ATOM 124 O ALA A 9 -2.682 -2.230 -0.185 1.00 0.00 O ATOM 125 CB ALA A 9 -4.374 -5.050 0.198 1.00 0.00 C ATOM 0 H ALA A 9 -2.338 -6.335 0.793 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.947 -4.475 -1.309 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.093 -4.276 -0.070 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.635 -5.979 -0.309 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.395 -5.207 1.277 1.00 0.00 H new ATOM 131 N ALA A 10 -2.254 -3.353 1.717 1.00 0.00 N ATOM 132 CA ALA A 10 -1.897 -2.150 2.460 1.00 0.00 C ATOM 133 C ALA A 10 -0.747 -1.420 1.774 1.00 0.00 C ATOM 134 O ALA A 10 -0.797 -0.205 1.581 1.00 0.00 O ATOM 135 CB ALA A 10 -1.491 -2.520 3.888 1.00 0.00 C ATOM 0 H ALA A 10 -2.196 -4.218 2.254 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.765 -1.491 2.489 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.226 -1.616 4.437 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.324 -3.016 4.386 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.633 -3.192 3.860 1.00 0.00 H new ATOM 141 N LYS A 11 0.287 -2.169 1.405 1.00 0.00 N ATOM 142 CA LYS A 11 1.444 -1.584 0.739 1.00 0.00 C ATOM 143 C LYS A 11 1.031 -0.901 -0.561 1.00 0.00 C ATOM 144 O LYS A 11 1.562 0.151 -0.916 1.00 0.00 O ATOM 145 CB LYS A 11 2.475 -2.668 0.437 1.00 0.00 C ATOM 146 CG LYS A 11 3.789 -2.024 -0.036 1.00 0.00 C ATOM 147 CD LYS A 11 4.316 -2.761 -1.271 1.00 0.00 C ATOM 148 CE LYS A 11 5.565 -2.051 -1.796 1.00 0.00 C ATOM 149 NZ LYS A 11 5.241 -0.627 -2.087 1.00 0.00 N ATOM 0 H LYS A 11 0.347 -3.176 1.555 1.00 0.00 H new ATOM 0 HA LYS A 11 1.880 -0.839 1.404 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.655 -3.269 1.328 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.093 -3.341 -0.330 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.625 -0.973 -0.272 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.530 -2.059 0.763 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.552 -3.794 -1.017 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.549 -2.790 -2.045 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.366 -2.110 -1.059 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.925 -2.545 -2.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.920 -0.251 -2.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.278 -0.562 -2.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.298 -0.072 -1.210 1.00 0.00 H new ATOM 163 N ASP A 12 0.083 -1.507 -1.268 1.00 0.00 N ATOM 164 CA ASP A 12 -0.390 -0.950 -2.530 1.00 0.00 C ATOM 165 C ASP A 12 -0.998 0.433 -2.314 1.00 0.00 C ATOM 166 O ASP A 12 -0.736 1.361 -3.078 1.00 0.00 O ATOM 167 CB ASP A 12 -1.437 -1.876 -3.149 1.00 0.00 C ATOM 168 CG ASP A 12 -1.764 -1.418 -4.567 1.00 0.00 C ATOM 169 OD1 ASP A 12 -0.938 -1.622 -5.439 1.00 0.00 O ATOM 170 OD2 ASP A 12 -2.837 -0.869 -4.757 1.00 0.00 O ATOM 0 H ASP A 12 -0.370 -2.378 -0.991 1.00 0.00 H new ATOM 0 HA ASP A 12 0.461 -0.859 -3.205 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.065 -2.900 -3.165 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.341 -1.875 -2.540 1.00 0.00 H new ATOM 175 N ILE A 13 -1.811 0.561 -1.272 1.00 0.00 N ATOM 176 CA ILE A 13 -2.454 1.835 -0.969 1.00 0.00 C ATOM 177 C ILE A 13 -1.410 2.912 -0.684 1.00 0.00 C ATOM 178 O ILE A 13 -1.548 4.054 -1.121 1.00 0.00 O ATOM 179 CB ILE A 13 -3.376 1.680 0.242 1.00 0.00 C ATOM 180 CG1 ILE A 13 -4.448 0.633 -0.070 1.00 0.00 C ATOM 181 CG2 ILE A 13 -4.045 3.021 0.548 1.00 0.00 C ATOM 182 CD1 ILE A 13 -5.244 0.323 1.199 1.00 0.00 C ATOM 0 H ILE A 13 -2.040 -0.195 -0.627 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.041 2.138 -1.836 1.00 0.00 H new ATOM 0 HB ILE A 13 -2.794 1.360 1.107 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.115 1.001 -0.849 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.983 -0.276 -0.452 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.702 2.911 1.411 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.281 3.767 0.766 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.629 3.341 -0.315 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.007 -0.423 0.977 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.572 -0.063 1.965 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.721 1.234 1.561 1.00 0.00 H new ATOM 194 N ALA A 14 -0.369 2.540 0.053 1.00 0.00 N ATOM 195 CA ALA A 14 0.690 3.483 0.392 1.00 0.00 C ATOM 196 C ALA A 14 1.423 3.947 -0.864 1.00 0.00 C ATOM 197 O ALA A 14 2.002 5.033 -0.890 1.00 0.00 O ATOM 198 CB ALA A 14 1.686 2.828 1.352 1.00 0.00 C ATOM 0 H ALA A 14 -0.236 1.599 0.425 1.00 0.00 H new ATOM 0 HA ALA A 14 0.235 4.349 0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.474 3.539 1.600 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.169 2.527 2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.126 1.951 0.877 1.00 0.00 H new ATOM 204 N GLY A 15 1.396 3.115 -1.900 1.00 0.00 N ATOM 205 CA GLY A 15 2.064 3.450 -3.153 1.00 0.00 C ATOM 206 C GLY A 15 1.438 4.681 -3.797 1.00 0.00 C ATOM 207 O GLY A 15 2.127 5.659 -4.086 1.00 0.00 O ATOM 0 H GLY A 15 0.923 2.211 -1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.123 3.632 -2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.001 2.605 -3.839 1.00 0.00 H new ATOM 211 N HIS A 16 0.130 4.624 -4.025 1.00 0.00 N ATOM 212 CA HIS A 16 -0.577 5.741 -4.641 1.00 0.00 C ATOM 213 C HIS A 16 -0.382 7.016 -3.822 1.00 0.00 C ATOM 214 O HIS A 16 -0.091 8.081 -4.367 1.00 0.00 O ATOM 215 CB HIS A 16 -2.073 5.410 -4.761 1.00 0.00 C ATOM 216 CG HIS A 16 -2.834 5.999 -3.602 1.00 0.00 C ATOM 217 ND1 HIS A 16 -3.007 7.366 -3.451 1.00 0.00 N ATOM 218 CD2 HIS A 16 -3.476 5.420 -2.536 1.00 0.00 C ATOM 219 CE1 HIS A 16 -3.727 7.562 -2.331 1.00 0.00 C ATOM 220 NE2 HIS A 16 -4.039 6.409 -1.734 1.00 0.00 N ATOM 0 H HIS A 16 -0.458 3.823 -3.795 1.00 0.00 H new ATOM 0 HA HIS A 16 -0.168 5.907 -5.638 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.465 5.803 -5.699 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.212 4.329 -4.785 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -2.653 8.091 -4.075 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.535 4.358 -2.348 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.017 8.534 -1.960 1.00 0.00 H new ATOM 228 N LEU A 17 -0.551 6.894 -2.511 1.00 0.00 N ATOM 229 CA LEU A 17 -0.398 8.038 -1.618 1.00 0.00 C ATOM 230 C LEU A 17 1.024 8.586 -1.669 1.00 0.00 C ATOM 231 O LEU A 17 1.229 9.791 -1.801 1.00 0.00 O ATOM 232 CB LEU A 17 -0.735 7.628 -0.189 1.00 0.00 C ATOM 233 CG LEU A 17 -0.977 8.876 0.672 1.00 0.00 C ATOM 234 CD1 LEU A 17 -2.440 9.316 0.554 1.00 0.00 C ATOM 235 CD2 LEU A 17 -0.667 8.555 2.137 1.00 0.00 C ATOM 0 H LEU A 17 -0.793 6.020 -2.044 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.082 8.820 -1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.622 6.995 -0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.080 7.039 0.231 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.327 9.679 0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.604 10.202 1.168 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.667 9.548 -0.486 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.091 8.512 0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.839 9.441 2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.316 7.748 2.478 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.374 8.247 2.229 1.00 0.00 H new