USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 122 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 4 LYS NZ :NH3+ -154:sc= -0.53 (180deg=-1.55!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -92:sc= 1.28 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 14 MET CE :methyl -176:sc= 0 (180deg=-0.0179) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 0.583 -6.777 0.749 1.00 21.32 N ATOM 55 CA LYS A 4 0.549 -7.429 2.053 1.00 4.22 C ATOM 56 C LYS A 4 -0.440 -8.590 2.056 1.00 64.02 C ATOM 57 O LYS A 4 -1.111 -8.845 3.056 1.00 13.45 O ATOM 58 CB LYS A 4 0.171 -6.420 3.140 1.00 22.44 C ATOM 59 CG LYS A 4 -0.586 -5.214 2.614 1.00 42.51 C ATOM 60 CD LYS A 4 -1.440 -4.575 3.696 1.00 3.05 C ATOM 61 CE LYS A 4 -0.585 -4.017 4.824 1.00 23.10 C ATOM 62 NZ LYS A 4 -1.059 -4.476 6.159 1.00 54.40 N ATOM 0 HA LYS A 4 1.544 -7.823 2.261 1.00 4.22 H new ATOM 0 HB2 LYS A 4 -0.438 -6.921 3.893 1.00 22.44 H new ATOM 0 HB3 LYS A 4 1.078 -6.080 3.639 1.00 22.44 H new ATOM 0 HG2 LYS A 4 0.121 -4.480 2.227 1.00 42.51 H new ATOM 0 HG3 LYS A 4 -1.220 -5.517 1.780 1.00 42.51 H new ATOM 0 HD2 LYS A 4 -2.040 -3.775 3.262 1.00 3.05 H new ATOM 0 HD3 LYS A 4 -2.135 -5.313 4.096 1.00 3.05 H new ATOM 0 HE2 LYS A 4 0.451 -4.325 4.681 1.00 23.10 H new ATOM 0 HE3 LYS A 4 -0.602 -2.928 4.788 1.00 23.10 H new ATOM 0 HZ1 LYS A 4 -0.781 -3.783 6.883 1.00 54.40 H new ATOM 0 HZ2 LYS A 4 -2.095 -4.568 6.147 1.00 54.40 H new ATOM 0 HZ3 LYS A 4 -0.632 -5.398 6.381 1.00 54.40 H new ATOM 76 N LEU A 5 -0.523 -9.292 0.931 1.00 35.22 N ATOM 77 CA LEU A 5 -1.430 -10.428 0.804 1.00 23.34 C ATOM 78 C LEU A 5 -1.371 -11.313 2.046 1.00 50.14 C ATOM 79 O LEU A 5 -2.390 -11.838 2.495 1.00 23.21 O ATOM 80 CB LEU A 5 -1.079 -11.249 -0.438 1.00 33.21 C ATOM 81 CG LEU A 5 0.410 -11.374 -0.762 1.00 31.44 C ATOM 82 CD1 LEU A 5 0.767 -12.817 -1.084 1.00 33.23 C ATOM 83 CD2 LEU A 5 0.783 -10.460 -1.919 1.00 52.41 C ATOM 0 H LEU A 5 0.026 -9.095 0.094 1.00 35.22 H new ATOM 0 HA LEU A 5 -2.444 -10.042 0.703 1.00 23.34 H new ATOM 0 HB2 LEU A 5 -1.489 -12.251 -0.314 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -1.581 -10.804 -1.297 1.00 33.21 H new ATOM 0 HG LEU A 5 0.980 -11.067 0.115 1.00 31.44 H new ATOM 0 HD11 LEU A 5 1.831 -12.886 -1.312 1.00 33.23 H new ATOM 0 HD12 LEU A 5 0.538 -13.449 -0.226 1.00 33.23 H new ATOM 0 HD13 LEU A 5 0.189 -13.151 -1.945 1.00 33.23 H new ATOM 0 HD21 LEU A 5 1.846 -10.562 -2.135 1.00 52.41 H new ATOM 0 HD22 LEU A 5 0.205 -10.735 -2.801 1.00 52.41 H new ATOM 0 HD23 LEU A 5 0.565 -9.426 -1.651 1.00 52.41 H new ATOM 95 N PHE A 6 -0.172 -11.472 2.596 1.00 11.24 N ATOM 96 CA PHE A 6 0.020 -12.292 3.787 1.00 14.20 C ATOM 97 C PHE A 6 0.649 -11.477 4.913 1.00 11.21 C ATOM 98 O PHE A 6 0.738 -11.936 6.051 1.00 33.13 O ATOM 99 CB PHE A 6 0.900 -13.500 3.463 1.00 21.53 C ATOM 100 CG PHE A 6 0.509 -14.744 4.209 1.00 74.21 C ATOM 101 CD1 PHE A 6 1.290 -15.218 5.250 1.00 32.34 C ATOM 102 CD2 PHE A 6 -0.640 -15.439 3.868 1.00 74.52 C ATOM 103 CE1 PHE A 6 0.932 -16.362 5.939 1.00 62.32 C ATOM 104 CE2 PHE A 6 -1.003 -16.584 4.553 1.00 52.31 C ATOM 105 CZ PHE A 6 -0.215 -17.046 5.589 1.00 74.42 C ATOM 0 H PHE A 6 0.681 -11.044 2.236 1.00 11.24 H new ATOM 0 HA PHE A 6 -0.958 -12.642 4.119 1.00 14.20 H new ATOM 0 HB2 PHE A 6 0.852 -13.698 2.392 1.00 21.53 H new ATOM 0 HB3 PHE A 6 1.937 -13.257 3.696 1.00 21.53 H new ATOM 0 HD1 PHE A 6 2.189 -14.688 5.527 1.00 32.34 H new ATOM 0 HD2 PHE A 6 -1.259 -15.082 3.058 1.00 74.52 H new ATOM 0 HE1 PHE A 6 1.549 -16.720 6.750 1.00 62.32 H new ATOM 0 HE2 PHE A 6 -1.902 -17.116 4.278 1.00 52.31 H new ATOM 0 HZ PHE A 6 -0.496 -17.941 6.124 1.00 74.42 H new ATOM 115 N ALA A 7 1.085 -10.265 4.586 1.00 50.21 N ATOM 116 CA ALA A 7 1.705 -9.385 5.569 1.00 53.22 C ATOM 117 C ALA A 7 0.670 -8.841 6.548 1.00 3.13 C ATOM 118 O ALA A 7 0.988 -8.537 7.698 1.00 3.51 O ATOM 119 CB ALA A 7 2.427 -8.241 4.872 1.00 21.21 C ATOM 0 H ALA A 7 1.020 -9.870 3.648 1.00 50.21 H new ATOM 0 HA ALA A 7 2.432 -9.968 6.135 1.00 53.22 H new ATOM 0 HB1 ALA A 7 2.885 -7.592 5.618 1.00 21.21 H new ATOM 0 HB2 ALA A 7 3.200 -8.644 4.217 1.00 21.21 H new ATOM 0 HB3 ALA A 7 1.714 -7.667 4.281 1.00 21.21 H new ATOM 125 N LYS A 8 -0.569 -8.720 6.086 1.00 75.32 N ATOM 126 CA LYS A 8 -1.652 -8.214 6.921 1.00 52.43 C ATOM 127 C LYS A 8 -2.323 -9.348 7.689 1.00 1.54 C ATOM 128 O LYS A 8 -2.781 -9.160 8.817 1.00 4.50 O ATOM 129 CB LYS A 8 -2.687 -7.483 6.062 1.00 71.31 C ATOM 130 CG LYS A 8 -3.273 -8.342 4.954 1.00 12.24 C ATOM 131 CD LYS A 8 -4.791 -8.372 5.017 1.00 71.24 C ATOM 132 CE LYS A 8 -5.406 -8.381 3.625 1.00 21.53 C ATOM 133 NZ LYS A 8 -6.462 -9.423 3.492 1.00 23.24 N ATOM 0 H LYS A 8 -0.849 -8.966 5.136 1.00 75.32 H new ATOM 0 HA LYS A 8 -1.226 -7.514 7.640 1.00 52.43 H new ATOM 0 HB2 LYS A 8 -3.495 -7.130 6.703 1.00 71.31 H new ATOM 0 HB3 LYS A 8 -2.223 -6.601 5.620 1.00 71.31 H new ATOM 0 HG2 LYS A 8 -2.955 -7.955 3.986 1.00 12.24 H new ATOM 0 HG3 LYS A 8 -2.884 -9.357 5.035 1.00 12.24 H new ATOM 0 HD2 LYS A 8 -5.116 -9.256 5.565 1.00 71.24 H new ATOM 0 HD3 LYS A 8 -5.151 -7.504 5.569 1.00 71.24 H new ATOM 0 HE2 LYS A 8 -5.833 -7.401 3.410 1.00 21.53 H new ATOM 0 HE3 LYS A 8 -4.626 -8.558 2.884 1.00 21.53 H new ATOM 0 HZ1 LYS A 8 -6.856 -9.397 2.530 1.00 23.24 H new ATOM 0 HZ2 LYS A 8 -6.049 -10.360 3.672 1.00 23.24 H new ATOM 0 HZ3 LYS A 8 -7.219 -9.240 4.181 1.00 23.24 H new ATOM 147 N ILE A 9 -2.376 -10.523 7.073 1.00 33.41 N ATOM 148 CA ILE A 9 -2.989 -11.687 7.701 1.00 22.42 C ATOM 149 C ILE A 9 -2.102 -12.244 8.810 1.00 70.11 C ATOM 150 O ILE A 9 -2.588 -12.860 9.759 1.00 22.21 O ATOM 151 CB ILE A 9 -3.267 -12.801 6.674 1.00 44.41 C ATOM 152 CG1 ILE A 9 -2.001 -13.624 6.427 1.00 61.22 C ATOM 153 CG2 ILE A 9 -3.779 -12.204 5.372 1.00 52.33 C ATOM 154 CD1 ILE A 9 -1.877 -14.828 7.334 1.00 22.20 C ATOM 0 H ILE A 9 -2.002 -10.695 6.140 1.00 33.41 H new ATOM 0 HA ILE A 9 -3.935 -11.353 8.128 1.00 22.42 H new ATOM 0 HB ILE A 9 -4.035 -13.462 7.075 1.00 44.41 H new ATOM 0 HG12 ILE A 9 -1.991 -13.958 5.390 1.00 61.22 H new ATOM 0 HG13 ILE A 9 -1.129 -12.984 6.564 1.00 61.22 H new ATOM 0 HG21 ILE A 9 -3.971 -13.003 4.656 1.00 52.33 H new ATOM 0 HG22 ILE A 9 -4.702 -11.657 5.561 1.00 52.33 H new ATOM 0 HG23 ILE A 9 -3.031 -11.524 4.965 1.00 52.33 H new ATOM 0 HD11 ILE A 9 -0.957 -15.364 7.103 1.00 22.20 H new ATOM 0 HD12 ILE A 9 -1.855 -14.500 8.373 1.00 22.20 H new ATOM 0 HD13 ILE A 9 -2.730 -15.489 7.180 1.00 22.20 H new ATOM 166 N THR A 10 -0.797 -12.022 8.685 1.00 53.44 N ATOM 167 CA THR A 10 0.158 -12.500 9.676 1.00 42.13 C ATOM 168 C THR A 10 0.286 -11.518 10.835 1.00 71.21 C ATOM 169 O THR A 10 0.640 -10.355 10.641 1.00 24.22 O ATOM 170 CB THR A 10 1.549 -12.725 9.053 1.00 51.43 C ATOM 171 OG1 THR A 10 1.939 -11.573 8.296 1.00 75.11 O ATOM 172 CG2 THR A 10 1.547 -13.952 8.154 1.00 42.23 C ATOM 0 H THR A 10 -0.378 -11.514 7.906 1.00 53.44 H new ATOM 0 HA THR A 10 -0.223 -13.451 10.049 1.00 42.13 H new ATOM 0 HB THR A 10 2.263 -12.887 9.861 1.00 51.43 H new ATOM 0 HG1 THR A 10 1.665 -11.687 7.362 1.00 75.11 H new ATOM 0 HG21 THR A 10 2.540 -14.091 7.725 1.00 42.23 H new ATOM 0 HG22 THR A 10 1.278 -14.831 8.739 1.00 42.23 H new ATOM 0 HG23 THR A 10 0.822 -13.814 7.352 1.00 42.23 H new ATOM 180 N LYS A 11 -0.004 -11.993 12.041 1.00 34.53 N ATOM 181 CA LYS A 11 0.080 -11.159 13.234 1.00 54.53 C ATOM 182 C LYS A 11 1.080 -11.733 14.231 1.00 65.31 C ATOM 183 O LYS A 11 1.095 -11.353 15.402 1.00 53.43 O ATOM 184 CB LYS A 11 -1.297 -11.033 13.891 1.00 4.42 C ATOM 185 CG LYS A 11 -2.034 -12.355 14.017 1.00 3.43 C ATOM 186 CD LYS A 11 -2.863 -12.651 12.779 1.00 12.12 C ATOM 187 CE LYS A 11 -3.990 -13.626 13.083 1.00 21.44 C ATOM 188 NZ LYS A 11 -5.305 -13.123 12.598 1.00 30.55 N ATOM 0 H LYS A 11 -0.300 -12.953 12.218 1.00 34.53 H new ATOM 0 HA LYS A 11 0.424 -10.170 12.931 1.00 54.53 H new ATOM 0 HB2 LYS A 11 -1.178 -10.597 14.883 1.00 4.42 H new ATOM 0 HB3 LYS A 11 -1.906 -10.341 13.309 1.00 4.42 H new ATOM 0 HG2 LYS A 11 -1.316 -13.159 14.176 1.00 3.43 H new ATOM 0 HG3 LYS A 11 -2.683 -12.329 14.893 1.00 3.43 H new ATOM 0 HD2 LYS A 11 -3.279 -11.723 12.388 1.00 12.12 H new ATOM 0 HD3 LYS A 11 -2.222 -13.065 12.001 1.00 12.12 H new ATOM 0 HE2 LYS A 11 -3.774 -14.587 12.616 1.00 21.44 H new ATOM 0 HE3 LYS A 11 -4.041 -13.798 14.158 1.00 21.44 H new ATOM 0 HZ1 LYS A 11 -6.047 -13.816 12.824 1.00 30.55 H new ATOM 0 HZ2 LYS A 11 -5.523 -12.218 13.062 1.00 30.55 H new ATOM 0 HZ3 LYS A 11 -5.265 -12.983 11.568 1.00 30.55 H new ATOM 202 N LYS A 12 1.918 -12.651 13.760 1.00 73.14 N ATOM 203 CA LYS A 12 2.925 -13.277 14.608 1.00 35.05 C ATOM 204 C LYS A 12 4.099 -12.333 14.847 1.00 55.23 C ATOM 205 O LYS A 12 4.278 -11.816 15.949 1.00 72.32 O ATOM 206 CB LYS A 12 3.422 -14.576 13.971 1.00 24.33 C ATOM 207 CG LYS A 12 4.512 -15.268 14.772 1.00 44.41 C ATOM 208 CD LYS A 12 4.117 -15.428 16.230 1.00 12.32 C ATOM 209 CE LYS A 12 4.406 -16.833 16.735 1.00 10.12 C ATOM 210 NZ LYS A 12 4.576 -16.867 18.214 1.00 11.22 N ATOM 0 H LYS A 12 1.919 -12.978 12.794 1.00 73.14 H new ATOM 0 HA LYS A 12 2.464 -13.504 15.569 1.00 35.05 H new ATOM 0 HB2 LYS A 12 2.580 -15.258 13.853 1.00 24.33 H new ATOM 0 HB3 LYS A 12 3.799 -14.360 12.971 1.00 24.33 H new ATOM 0 HG2 LYS A 12 4.716 -16.248 14.340 1.00 44.41 H new ATOM 0 HG3 LYS A 12 5.435 -14.692 14.705 1.00 44.41 H new ATOM 0 HD2 LYS A 12 4.660 -14.703 16.837 1.00 12.32 H new ATOM 0 HD3 LYS A 12 3.055 -15.210 16.347 1.00 12.32 H new ATOM 0 HE2 LYS A 12 3.591 -17.497 16.448 1.00 10.12 H new ATOM 0 HE3 LYS A 12 5.309 -17.212 16.257 1.00 10.12 H new ATOM 0 HZ1 LYS A 12 4.771 -17.842 18.519 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 5.370 -16.253 18.486 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 3.705 -16.529 18.671 1.00 11.22 H new ATOM 224 N ASN A 13 4.894 -12.111 13.806 1.00 65.03 N ATOM 225 CA ASN A 13 6.051 -11.228 13.902 1.00 10.32 C ATOM 226 C ASN A 13 5.620 -9.764 13.888 1.00 63.25 C ATOM 227 O ASN A 13 6.374 -8.881 14.294 1.00 4.14 O ATOM 228 CB ASN A 13 7.022 -11.497 12.751 1.00 51.12 C ATOM 229 CG ASN A 13 8.339 -12.077 13.229 1.00 41.21 C ATOM 230 OD1 ASN A 13 9.043 -11.466 14.033 1.00 23.43 O ATOM 231 ND2 ASN A 13 8.678 -13.262 12.734 1.00 0.41 N ATOM 0 H ASN A 13 4.759 -12.530 12.886 1.00 65.03 H new ATOM 0 HA ASN A 13 6.555 -11.431 14.847 1.00 10.32 H new ATOM 0 HB2 ASN A 13 6.560 -12.186 12.043 1.00 51.12 H new ATOM 0 HB3 ASN A 13 7.211 -10.567 12.214 1.00 51.12 H new ATOM 0 HD21 ASN A 13 9.553 -13.702 13.018 1.00 0.41 H new ATOM 0 HD22 ASN A 13 8.063 -13.732 12.070 1.00 0.41 H new ATOM 238 N MET A 14 4.403 -9.516 13.416 1.00 33.03 N ATOM 239 CA MET A 14 3.871 -8.160 13.350 1.00 10.34 C ATOM 240 C MET A 14 3.832 -7.523 14.736 1.00 34.31 C ATOM 241 O MET A 14 4.359 -6.431 14.943 1.00 63.02 O ATOM 242 CB MET A 14 2.468 -8.168 12.740 1.00 21.12 C ATOM 243 CG MET A 14 1.955 -6.784 12.377 1.00 61.12 C ATOM 244 SD MET A 14 1.806 -6.544 10.596 1.00 33.20 S ATOM 245 CE MET A 14 3.519 -6.675 10.092 1.00 44.12 C ATOM 0 H MET A 14 3.767 -10.236 13.074 1.00 33.03 H new ATOM 0 HA MET A 14 4.531 -7.568 12.716 1.00 10.34 H new ATOM 0 HB2 MET A 14 2.473 -8.791 11.845 1.00 21.12 H new ATOM 0 HB3 MET A 14 1.777 -8.629 13.445 1.00 21.12 H new ATOM 0 HG2 MET A 14 0.982 -6.627 12.843 1.00 61.12 H new ATOM 0 HG3 MET A 14 2.630 -6.032 12.786 1.00 61.12 H new ATOM 0 HE1 MET A 14 3.600 -6.477 9.023 1.00 44.12 H new ATOM 0 HE2 MET A 14 4.117 -5.948 10.642 1.00 44.12 H new ATOM 0 HE3 MET A 14 3.885 -7.680 10.304 1.00 44.12 H new ATOM 255 N ALA A 15 3.203 -8.214 15.682 1.00 54.53 N ATOM 256 CA ALA A 15 3.096 -7.716 17.048 1.00 63.13 C ATOM 257 C ALA A 15 4.416 -7.875 17.794 1.00 24.02 C ATOM 258 O ALA A 15 4.527 -7.512 18.966 1.00 55.44 O ATOM 259 CB ALA A 15 1.980 -8.438 17.787 1.00 75.21 C ATOM 0 H ALA A 15 2.760 -9.120 15.527 1.00 54.53 H new ATOM 0 HA ALA A 15 2.859 -6.653 17.004 1.00 63.13 H new ATOM 0 HB1 ALA A 15 1.912 -8.056 18.806 1.00 75.21 H new ATOM 0 HB2 ALA A 15 1.034 -8.270 17.272 1.00 75.21 H new ATOM 0 HB3 ALA A 15 2.193 -9.507 17.814 1.00 75.21 H new ATOM 265 N HIS A 16 5.416 -8.421 17.109 1.00 4.21 N ATOM 266 CA HIS A 16 6.730 -8.628 17.708 1.00 0.12 C ATOM 267 C HIS A 16 7.729 -7.594 17.198 1.00 10.41 C ATOM 268 O HIS A 16 8.782 -7.384 17.801 1.00 12.33 O ATOM 269 CB HIS A 16 7.237 -10.038 17.402 1.00 12.33 C ATOM 270 CG HIS A 16 7.351 -10.909 18.615 1.00 71.41 C ATOM 271 ND1 HIS A 16 6.271 -11.549 19.186 1.00 21.20 N ATOM 272 CD2 HIS A 16 8.426 -11.247 19.364 1.00 21.34 C ATOM 273 CE1 HIS A 16 6.677 -12.241 20.235 1.00 20.54 C ATOM 274 NE2 HIS A 16 7.981 -12.075 20.365 1.00 31.51 N ATOM 0 H HIS A 16 5.342 -8.728 16.139 1.00 4.21 H new ATOM 0 HA HIS A 16 6.632 -8.511 18.787 1.00 0.12 H new ATOM 0 HB2 HIS A 16 6.563 -10.511 16.687 1.00 12.33 H new ATOM 0 HB3 HIS A 16 8.213 -9.968 16.922 1.00 12.33 H new ATOM 0 HD2 HIS A 16 9.445 -10.925 19.204 1.00 21.34 H new ATOM 0 HE1 HIS A 16 6.049 -12.841 20.877 1.00 20.54 H new ATOM 0 HE2 HIS A 16 8.563 -12.494 21.091 1.00 31.51 H new