USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -106:sc= 1.26 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 162:sc= -0.0251 (180deg=-0.232) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 0.038 -6.830 1.292 1.00 42.25 N ATOM 55 CA LYS A 4 0.110 -7.536 2.565 1.00 2.54 C ATOM 56 C LYS A 4 -0.556 -8.904 2.468 1.00 60.24 C ATOM 57 O LYS A 4 -1.255 -9.333 3.386 1.00 15.35 O ATOM 58 CB LYS A 4 -0.557 -6.710 3.668 1.00 44.42 C ATOM 59 CG LYS A 4 -1.720 -5.866 3.176 1.00 34.34 C ATOM 60 CD LYS A 4 -2.263 -4.970 4.277 1.00 41.54 C ATOM 61 CE LYS A 4 -3.720 -5.280 4.581 1.00 33.31 C ATOM 62 NZ LYS A 4 -4.643 -4.314 3.923 1.00 63.34 N ATOM 0 HA LYS A 4 1.162 -7.680 2.812 1.00 2.54 H new ATOM 0 HB2 LYS A 4 -0.912 -7.382 4.450 1.00 44.42 H new ATOM 0 HB3 LYS A 4 0.188 -6.057 4.123 1.00 44.42 H new ATOM 0 HG2 LYS A 4 -1.396 -5.254 2.334 1.00 34.34 H new ATOM 0 HG3 LYS A 4 -2.514 -6.517 2.810 1.00 34.34 H new ATOM 0 HD2 LYS A 4 -1.666 -5.100 5.180 1.00 41.54 H new ATOM 0 HD3 LYS A 4 -2.167 -3.926 3.978 1.00 41.54 H new ATOM 0 HE2 LYS A 4 -3.953 -6.291 4.246 1.00 33.31 H new ATOM 0 HE3 LYS A 4 -3.879 -5.257 5.659 1.00 33.31 H new ATOM 0 HZ1 LYS A 4 -5.626 -4.560 4.155 1.00 63.34 H new ATOM 0 HZ2 LYS A 4 -4.438 -3.352 4.261 1.00 63.34 H new ATOM 0 HZ3 LYS A 4 -4.510 -4.354 2.892 1.00 63.34 H new ATOM 76 N LEU A 5 -0.334 -9.587 1.350 1.00 44.32 N ATOM 77 CA LEU A 5 -0.911 -10.909 1.133 1.00 52.53 C ATOM 78 C LEU A 5 -0.753 -11.782 2.373 1.00 72.31 C ATOM 79 O LEU A 5 -1.630 -12.583 2.697 1.00 75.11 O ATOM 80 CB LEU A 5 -0.250 -11.585 -0.069 1.00 45.23 C ATOM 81 CG LEU A 5 1.151 -12.152 0.167 1.00 74.34 C ATOM 82 CD1 LEU A 5 1.073 -13.621 0.555 1.00 11.41 C ATOM 83 CD2 LEU A 5 2.015 -11.972 -1.073 1.00 1.44 C ATOM 0 H LEU A 5 0.242 -9.247 0.580 1.00 44.32 H new ATOM 0 HA LEU A 5 -1.975 -10.785 0.932 1.00 52.53 H new ATOM 0 HB2 LEU A 5 -0.896 -12.396 -0.406 1.00 45.23 H new ATOM 0 HB3 LEU A 5 -0.195 -10.862 -0.883 1.00 45.23 H new ATOM 0 HG LEU A 5 1.611 -11.603 0.989 1.00 74.34 H new ATOM 0 HD11 LEU A 5 2.079 -14.008 0.719 1.00 11.41 H new ATOM 0 HD12 LEU A 5 0.490 -13.725 1.470 1.00 11.41 H new ATOM 0 HD13 LEU A 5 0.594 -14.184 -0.246 1.00 11.41 H new ATOM 0 HD21 LEU A 5 3.008 -12.381 -0.887 1.00 1.44 H new ATOM 0 HD22 LEU A 5 1.559 -12.495 -1.913 1.00 1.44 H new ATOM 0 HD23 LEU A 5 2.098 -10.911 -1.308 1.00 1.44 H new ATOM 95 N PHE A 6 0.370 -11.621 3.064 1.00 21.45 N ATOM 96 CA PHE A 6 0.643 -12.395 4.270 1.00 11.44 C ATOM 97 C PHE A 6 0.906 -11.474 5.459 1.00 73.23 C ATOM 98 O PHE A 6 0.971 -11.923 6.603 1.00 71.24 O ATOM 99 CB PHE A 6 1.844 -13.317 4.050 1.00 53.22 C ATOM 100 CG PHE A 6 1.739 -14.623 4.783 1.00 20.24 C ATOM 101 CD1 PHE A 6 2.513 -14.866 5.907 1.00 70.14 C ATOM 102 CD2 PHE A 6 0.867 -15.609 4.349 1.00 10.44 C ATOM 103 CE1 PHE A 6 2.419 -16.067 6.584 1.00 32.14 C ATOM 104 CE2 PHE A 6 0.768 -16.811 5.023 1.00 22.32 C ATOM 105 CZ PHE A 6 1.546 -17.041 6.141 1.00 31.32 C ATOM 0 H PHE A 6 1.106 -10.962 2.810 1.00 21.45 H new ATOM 0 HA PHE A 6 -0.236 -13.001 4.489 1.00 11.44 H new ATOM 0 HB2 PHE A 6 1.949 -13.516 2.983 1.00 53.22 H new ATOM 0 HB3 PHE A 6 2.750 -12.802 4.369 1.00 53.22 H new ATOM 0 HD1 PHE A 6 3.198 -14.108 6.258 1.00 70.14 H new ATOM 0 HD2 PHE A 6 0.258 -15.436 3.474 1.00 10.44 H new ATOM 0 HE1 PHE A 6 3.028 -16.244 7.459 1.00 32.14 H new ATOM 0 HE2 PHE A 6 0.083 -17.570 4.676 1.00 22.32 H new ATOM 0 HZ PHE A 6 1.472 -17.981 6.668 1.00 31.32 H new ATOM 115 N ALA A 7 1.056 -10.184 5.178 1.00 4.12 N ATOM 116 CA ALA A 7 1.311 -9.200 6.223 1.00 54.42 C ATOM 117 C ALA A 7 0.066 -8.966 7.072 1.00 73.12 C ATOM 118 O ALA A 7 0.161 -8.644 8.256 1.00 14.43 O ATOM 119 CB ALA A 7 1.787 -7.891 5.610 1.00 1.01 C ATOM 0 H ALA A 7 1.005 -9.796 4.236 1.00 4.12 H new ATOM 0 HA ALA A 7 2.094 -9.591 6.873 1.00 54.42 H new ATOM 0 HB1 ALA A 7 1.974 -7.165 6.402 1.00 1.01 H new ATOM 0 HB2 ALA A 7 2.707 -8.064 5.052 1.00 1.01 H new ATOM 0 HB3 ALA A 7 1.022 -7.505 4.937 1.00 1.01 H new ATOM 125 N LYS A 8 -1.102 -9.130 6.459 1.00 21.32 N ATOM 126 CA LYS A 8 -2.367 -8.938 7.158 1.00 21.13 C ATOM 127 C LYS A 8 -2.806 -10.224 7.852 1.00 52.24 C ATOM 128 O LYS A 8 -3.426 -10.186 8.915 1.00 41.20 O ATOM 129 CB LYS A 8 -3.450 -8.479 6.179 1.00 4.52 C ATOM 130 CG LYS A 8 -3.670 -9.437 5.022 1.00 65.13 C ATOM 131 CD LYS A 8 -5.126 -9.858 4.915 1.00 42.51 C ATOM 132 CE LYS A 8 -5.989 -8.740 4.350 1.00 44.32 C ATOM 133 NZ LYS A 8 -7.120 -8.400 5.257 1.00 42.34 N ATOM 0 H LYS A 8 -1.198 -9.396 5.479 1.00 21.32 H new ATOM 0 HA LYS A 8 -2.221 -8.168 7.916 1.00 21.13 H new ATOM 0 HB2 LYS A 8 -4.388 -8.355 6.720 1.00 4.52 H new ATOM 0 HB3 LYS A 8 -3.179 -7.500 5.783 1.00 4.52 H new ATOM 0 HG2 LYS A 8 -3.358 -8.963 4.091 1.00 65.13 H new ATOM 0 HG3 LYS A 8 -3.044 -10.319 5.155 1.00 65.13 H new ATOM 0 HD2 LYS A 8 -5.205 -10.738 4.277 1.00 42.51 H new ATOM 0 HD3 LYS A 8 -5.497 -10.143 5.900 1.00 42.51 H new ATOM 0 HE2 LYS A 8 -5.375 -7.854 4.187 1.00 44.32 H new ATOM 0 HE3 LYS A 8 -6.381 -9.039 3.378 1.00 44.32 H new ATOM 0 HZ1 LYS A 8 -7.684 -7.634 4.836 1.00 42.34 H new ATOM 0 HZ2 LYS A 8 -7.721 -9.238 5.392 1.00 42.34 H new ATOM 0 HZ3 LYS A 8 -6.746 -8.090 6.177 1.00 42.34 H new ATOM 147 N ILE A 9 -2.480 -11.359 7.244 1.00 74.44 N ATOM 148 CA ILE A 9 -2.840 -12.656 7.805 1.00 45.14 C ATOM 149 C ILE A 9 -1.973 -12.991 9.014 1.00 13.52 C ATOM 150 O ILE A 9 -2.388 -13.736 9.902 1.00 22.42 O ATOM 151 CB ILE A 9 -2.700 -13.779 6.761 1.00 65.45 C ATOM 152 CG1 ILE A 9 -1.249 -14.261 6.689 1.00 31.21 C ATOM 153 CG2 ILE A 9 -3.171 -13.297 5.397 1.00 41.11 C ATOM 154 CD1 ILE A 9 -0.951 -15.420 7.615 1.00 1.40 C ATOM 0 H ILE A 9 -1.968 -11.407 6.363 1.00 74.44 H new ATOM 0 HA ILE A 9 -3.883 -12.587 8.116 1.00 45.14 H new ATOM 0 HB ILE A 9 -3.327 -14.617 7.065 1.00 65.45 H new ATOM 0 HG12 ILE A 9 -1.023 -14.558 5.665 1.00 31.21 H new ATOM 0 HG13 ILE A 9 -0.586 -13.431 6.934 1.00 31.21 H new ATOM 0 HG21 ILE A 9 -3.066 -14.102 4.670 1.00 41.11 H new ATOM 0 HG22 ILE A 9 -4.217 -12.998 5.458 1.00 41.11 H new ATOM 0 HG23 ILE A 9 -2.568 -12.445 5.084 1.00 41.11 H new ATOM 0 HD11 ILE A 9 0.095 -15.709 7.511 1.00 1.40 H new ATOM 0 HD12 ILE A 9 -1.145 -15.122 8.645 1.00 1.40 H new ATOM 0 HD13 ILE A 9 -1.588 -16.266 7.356 1.00 1.40 H new ATOM 166 N THR A 10 -0.767 -12.432 9.044 1.00 30.31 N ATOM 167 CA THR A 10 0.158 -12.670 10.145 1.00 62.34 C ATOM 168 C THR A 10 -0.112 -11.720 11.306 1.00 71.15 C ATOM 169 O THR A 10 -0.052 -10.500 11.150 1.00 75.21 O ATOM 170 CB THR A 10 1.622 -12.508 9.693 1.00 11.22 C ATOM 171 OG1 THR A 10 1.777 -11.285 8.965 1.00 50.23 O ATOM 172 CG2 THR A 10 2.054 -13.680 8.825 1.00 54.45 C ATOM 0 H THR A 10 -0.408 -11.811 8.318 1.00 30.31 H new ATOM 0 HA THR A 10 -0.001 -13.696 10.475 1.00 62.34 H new ATOM 0 HB THR A 10 2.253 -12.484 10.582 1.00 11.22 H new ATOM 0 HG1 THR A 10 1.872 -11.483 8.010 1.00 50.23 H new ATOM 0 HG21 THR A 10 3.091 -13.543 8.518 1.00 54.45 H new ATOM 0 HG22 THR A 10 1.963 -14.606 9.393 1.00 54.45 H new ATOM 0 HG23 THR A 10 1.418 -13.732 7.941 1.00 54.45 H new ATOM 180 N LYS A 11 -0.409 -12.286 12.470 1.00 31.04 N ATOM 181 CA LYS A 11 -0.687 -11.490 13.660 1.00 41.43 C ATOM 182 C LYS A 11 0.319 -11.793 14.765 1.00 21.42 C ATOM 183 O LYS A 11 0.101 -11.453 15.928 1.00 4.41 O ATOM 184 CB LYS A 11 -2.108 -11.761 14.160 1.00 44.22 C ATOM 185 CG LYS A 11 -2.461 -13.237 14.218 1.00 44.02 C ATOM 186 CD LYS A 11 -3.037 -13.725 12.899 1.00 3.21 C ATOM 187 CE LYS A 11 -3.943 -14.930 13.099 1.00 64.24 C ATOM 188 NZ LYS A 11 -3.531 -16.080 12.247 1.00 71.31 N ATOM 0 H LYS A 11 -0.464 -13.294 12.615 1.00 31.04 H new ATOM 0 HA LYS A 11 -0.598 -10.437 13.391 1.00 41.43 H new ATOM 0 HB2 LYS A 11 -2.223 -11.329 15.154 1.00 44.22 H new ATOM 0 HB3 LYS A 11 -2.817 -11.252 13.507 1.00 44.22 H new ATOM 0 HG2 LYS A 11 -1.570 -13.816 14.463 1.00 44.02 H new ATOM 0 HG3 LYS A 11 -3.183 -13.408 15.017 1.00 44.02 H new ATOM 0 HD2 LYS A 11 -3.599 -12.920 12.426 1.00 3.21 H new ATOM 0 HD3 LYS A 11 -2.225 -13.987 12.221 1.00 3.21 H new ATOM 0 HE2 LYS A 11 -3.924 -15.229 14.147 1.00 64.24 H new ATOM 0 HE3 LYS A 11 -4.971 -14.654 12.865 1.00 64.24 H new ATOM 0 HZ1 LYS A 11 -4.173 -16.882 12.412 1.00 71.31 H new ATOM 0 HZ2 LYS A 11 -3.573 -15.803 11.246 1.00 71.31 H new ATOM 0 HZ3 LYS A 11 -2.559 -16.360 12.488 1.00 71.31 H new ATOM 202 N LYS A 12 1.422 -12.435 14.395 1.00 21.31 N ATOM 203 CA LYS A 12 2.464 -12.783 15.354 1.00 11.02 C ATOM 204 C LYS A 12 3.669 -11.859 15.208 1.00 54.14 C ATOM 205 O LYS A 12 3.925 -11.017 16.067 1.00 12.01 O ATOM 206 CB LYS A 12 2.897 -14.238 15.162 1.00 25.03 C ATOM 207 CG LYS A 12 1.937 -15.052 14.313 1.00 51.14 C ATOM 208 CD LYS A 12 2.182 -16.543 14.468 1.00 71.53 C ATOM 209 CE LYS A 12 1.502 -17.094 15.712 1.00 52.30 C ATOM 210 NZ LYS A 12 0.020 -17.124 15.567 1.00 41.22 N ATOM 0 H LYS A 12 1.618 -12.725 13.437 1.00 21.31 H new ATOM 0 HA LYS A 12 2.055 -12.661 16.357 1.00 11.02 H new ATOM 0 HB2 LYS A 12 3.883 -14.256 14.699 1.00 25.03 H new ATOM 0 HB3 LYS A 12 2.995 -14.711 16.139 1.00 25.03 H new ATOM 0 HG2 LYS A 12 0.911 -14.819 14.598 1.00 51.14 H new ATOM 0 HG3 LYS A 12 2.048 -14.771 13.266 1.00 51.14 H new ATOM 0 HD2 LYS A 12 1.811 -17.067 13.587 1.00 71.53 H new ATOM 0 HD3 LYS A 12 3.254 -16.733 14.524 1.00 71.53 H new ATOM 0 HE2 LYS A 12 1.868 -18.101 15.910 1.00 52.30 H new ATOM 0 HE3 LYS A 12 1.770 -16.483 16.574 1.00 52.30 H new ATOM 0 HZ1 LYS A 12 -0.385 -17.767 16.277 1.00 41.22 H new ATOM 0 HZ2 LYS A 12 -0.362 -16.167 15.709 1.00 41.22 H new ATOM 0 HZ3 LYS A 12 -0.229 -17.459 14.614 1.00 41.22 H new ATOM 224 N ASN A 13 4.404 -12.022 14.112 1.00 12.34 N ATOM 225 CA ASN A 13 5.581 -11.201 13.853 1.00 2.02 C ATOM 226 C ASN A 13 5.200 -9.730 13.719 1.00 11.20 C ATOM 227 O ASN A 13 6.047 -8.845 13.840 1.00 32.33 O ATOM 228 CB ASN A 13 6.289 -11.674 12.582 1.00 75.13 C ATOM 229 CG ASN A 13 7.658 -12.260 12.866 1.00 41.01 C ATOM 230 OD1 ASN A 13 8.682 -11.658 12.544 1.00 42.43 O ATOM 231 ND2 ASN A 13 7.682 -13.441 13.472 1.00 31.13 N ATOM 0 H ASN A 13 4.205 -12.714 13.390 1.00 12.34 H new ATOM 0 HA ASN A 13 6.260 -11.306 14.699 1.00 2.02 H new ATOM 0 HB2 ASN A 13 5.673 -12.422 12.083 1.00 75.13 H new ATOM 0 HB3 ASN A 13 6.392 -10.835 11.893 1.00 75.13 H new ATOM 0 HD21 ASN A 13 8.574 -13.885 13.689 1.00 31.13 H new ATOM 0 HD22 ASN A 13 6.808 -13.904 13.721 1.00 31.13 H new ATOM 238 N MET A 14 3.920 -9.476 13.469 1.00 75.54 N ATOM 239 CA MET A 14 3.426 -8.112 13.320 1.00 73.42 C ATOM 240 C MET A 14 3.689 -7.298 14.582 1.00 21.15 C ATOM 241 O MET A 14 4.280 -6.220 14.525 1.00 74.01 O ATOM 242 CB MET A 14 1.928 -8.121 13.007 1.00 1.34 C ATOM 243 CG MET A 14 1.393 -6.769 12.563 1.00 74.32 C ATOM 244 SD MET A 14 0.889 -6.757 10.831 1.00 22.24 S ATOM 245 CE MET A 14 2.041 -5.565 10.152 1.00 14.04 C ATOM 0 H MET A 14 3.206 -10.197 13.365 1.00 75.54 H new ATOM 0 HA MET A 14 3.960 -7.647 12.491 1.00 73.42 H new ATOM 0 HB2 MET A 14 1.733 -8.855 12.225 1.00 1.34 H new ATOM 0 HB3 MET A 14 1.382 -8.446 13.893 1.00 1.34 H new ATOM 0 HG2 MET A 14 0.542 -6.496 13.187 1.00 74.32 H new ATOM 0 HG3 MET A 14 2.159 -6.010 12.720 1.00 74.32 H new ATOM 0 HE1 MET A 14 1.856 -5.447 9.084 1.00 14.04 H new ATOM 0 HE2 MET A 14 1.908 -4.605 10.651 1.00 14.04 H new ATOM 0 HE3 MET A 14 3.061 -5.916 10.307 1.00 14.04 H new ATOM 255 N ALA A 15 3.247 -7.821 15.721 1.00 20.15 N ATOM 256 CA ALA A 15 3.437 -7.143 16.998 1.00 71.12 C ATOM 257 C ALA A 15 4.877 -7.278 17.482 1.00 15.21 C ATOM 258 O ALA A 15 5.235 -6.770 18.545 1.00 35.25 O ATOM 259 CB ALA A 15 2.474 -7.697 18.038 1.00 41.22 C ATOM 0 H ALA A 15 2.755 -8.712 15.786 1.00 20.15 H new ATOM 0 HA ALA A 15 3.228 -6.083 16.854 1.00 71.12 H new ATOM 0 HB1 ALA A 15 2.627 -7.182 18.986 1.00 41.22 H new ATOM 0 HB2 ALA A 15 1.448 -7.543 17.703 1.00 41.22 H new ATOM 0 HB3 ALA A 15 2.656 -8.763 18.171 1.00 41.22 H new ATOM 265 N HIS A 16 5.699 -7.965 16.696 1.00 73.51 N ATOM 266 CA HIS A 16 7.100 -8.167 17.045 1.00 5.14 C ATOM 267 C HIS A 16 8.004 -7.267 16.207 1.00 31.25 C ATOM 268 O HIS A 16 9.163 -7.040 16.554 1.00 25.23 O ATOM 269 CB HIS A 16 7.492 -9.631 16.846 1.00 64.24 C ATOM 270 CG HIS A 16 7.826 -10.341 18.121 1.00 21.33 C ATOM 271 ND1 HIS A 16 9.073 -10.288 18.708 1.00 34.24 N ATOM 272 CD2 HIS A 16 7.067 -11.123 18.924 1.00 33.01 C ATOM 273 CE1 HIS A 16 9.066 -11.008 19.816 1.00 1.12 C ATOM 274 NE2 HIS A 16 7.860 -11.525 19.970 1.00 4.22 N ATOM 0 H HIS A 16 5.419 -8.391 15.813 1.00 73.51 H new ATOM 0 HA HIS A 16 7.228 -7.905 18.095 1.00 5.14 H new ATOM 0 HB2 HIS A 16 6.673 -10.154 16.353 1.00 64.24 H new ATOM 0 HB3 HIS A 16 8.351 -9.681 16.177 1.00 64.24 H new ATOM 0 HD2 HIS A 16 6.030 -11.383 18.770 1.00 33.01 H new ATOM 0 HE1 HIS A 16 9.904 -11.150 20.483 1.00 1.12 H new ATOM 0 HE2 HIS A 16 7.566 -12.125 20.741 1.00 4.22 H new