USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 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= 1.25 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) 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 0.795 -7.128 0.837 1.00 45.35 N ATOM 55 CA LYS A 4 0.652 -7.715 2.163 1.00 13.44 C ATOM 56 C LYS A 4 -0.072 -9.055 2.090 1.00 72.21 C ATOM 57 O LYS A 4 -0.844 -9.405 2.983 1.00 34.34 O ATOM 58 CB LYS A 4 -0.111 -6.761 3.086 1.00 52.04 C ATOM 59 CG LYS A 4 -1.003 -5.781 2.343 1.00 10.34 C ATOM 60 CD LYS A 4 -2.165 -5.320 3.207 1.00 32.01 C ATOM 61 CE LYS A 4 -1.681 -4.575 4.442 1.00 71.32 C ATOM 62 NZ LYS A 4 -2.795 -3.876 5.140 1.00 31.11 N ATOM 0 HA LYS A 4 1.650 -7.883 2.568 1.00 13.44 H new ATOM 0 HB2 LYS A 4 -0.721 -7.345 3.774 1.00 52.04 H new ATOM 0 HB3 LYS A 4 0.605 -6.203 3.690 1.00 52.04 H new ATOM 0 HG2 LYS A 4 -0.416 -4.918 2.031 1.00 10.34 H new ATOM 0 HG3 LYS A 4 -1.386 -6.251 1.437 1.00 10.34 H new ATOM 0 HD2 LYS A 4 -2.819 -4.672 2.623 1.00 32.01 H new ATOM 0 HD3 LYS A 4 -2.759 -6.182 3.510 1.00 32.01 H new ATOM 0 HE2 LYS A 4 -1.207 -5.278 5.127 1.00 71.32 H new ATOM 0 HE3 LYS A 4 -0.921 -3.849 4.154 1.00 71.32 H new ATOM 0 HZ1 LYS A 4 -2.424 -3.380 5.976 1.00 31.11 H new ATOM 0 HZ2 LYS A 4 -3.231 -3.187 4.494 1.00 31.11 H new ATOM 0 HZ3 LYS A 4 -3.509 -4.571 5.438 1.00 31.11 H new ATOM 76 N LEU A 5 0.183 -9.802 1.021 1.00 31.24 N ATOM 77 CA LEU A 5 -0.444 -11.106 0.832 1.00 5.01 C ATOM 78 C LEU A 5 -0.418 -11.915 2.125 1.00 62.33 C ATOM 79 O LEU A 5 -1.359 -12.649 2.429 1.00 4.10 O ATOM 80 CB LEU A 5 0.267 -11.878 -0.281 1.00 20.42 C ATOM 81 CG LEU A 5 1.631 -12.469 0.077 1.00 3.24 C ATOM 82 CD1 LEU A 5 1.486 -13.913 0.530 1.00 74.42 C ATOM 83 CD2 LEU A 5 2.582 -12.372 -1.107 1.00 31.11 C ATOM 0 H LEU A 5 0.819 -9.527 0.272 1.00 31.24 H new ATOM 0 HA LEU A 5 -1.484 -10.945 0.547 1.00 5.01 H new ATOM 0 HB2 LEU A 5 -0.384 -12.690 -0.606 1.00 20.42 H new ATOM 0 HB3 LEU A 5 0.395 -11.211 -1.134 1.00 20.42 H new ATOM 0 HG LEU A 5 2.050 -11.892 0.902 1.00 3.24 H new ATOM 0 HD11 LEU A 5 2.467 -14.316 0.780 1.00 74.42 H new ATOM 0 HD12 LEU A 5 0.841 -13.956 1.408 1.00 74.42 H new ATOM 0 HD13 LEU A 5 1.045 -14.504 -0.273 1.00 74.42 H new ATOM 0 HD21 LEU A 5 3.548 -12.797 -0.834 1.00 31.11 H new ATOM 0 HD22 LEU A 5 2.169 -12.923 -1.952 1.00 31.11 H new ATOM 0 HD23 LEU A 5 2.712 -11.326 -1.385 1.00 31.11 H new ATOM 95 N PHE A 6 0.664 -11.775 2.883 1.00 24.11 N ATOM 96 CA PHE A 6 0.812 -12.492 4.144 1.00 23.22 C ATOM 97 C PHE A 6 1.030 -11.520 5.300 1.00 23.32 C ATOM 98 O PHE A 6 0.991 -11.909 6.467 1.00 5.52 O ATOM 99 CB PHE A 6 1.982 -13.475 4.062 1.00 31.32 C ATOM 100 CG PHE A 6 1.759 -14.739 4.843 1.00 11.32 C ATOM 101 CD1 PHE A 6 2.435 -14.963 6.032 1.00 53.42 C ATOM 102 CD2 PHE A 6 0.874 -15.703 4.388 1.00 13.23 C ATOM 103 CE1 PHE A 6 2.232 -16.124 6.753 1.00 35.02 C ATOM 104 CE2 PHE A 6 0.666 -16.866 5.106 1.00 42.15 C ATOM 105 CZ PHE A 6 1.347 -17.077 6.289 1.00 72.33 C ATOM 0 H PHE A 6 1.451 -11.172 2.646 1.00 24.11 H new ATOM 0 HA PHE A 6 -0.108 -13.047 4.328 1.00 23.22 H new ATOM 0 HB2 PHE A 6 2.160 -13.730 3.017 1.00 31.32 H new ATOM 0 HB3 PHE A 6 2.884 -12.985 4.429 1.00 31.32 H new ATOM 0 HD1 PHE A 6 3.129 -14.221 6.399 1.00 53.42 H new ATOM 0 HD2 PHE A 6 0.341 -15.544 3.462 1.00 13.23 H new ATOM 0 HE1 PHE A 6 2.765 -16.286 7.678 1.00 35.02 H new ATOM 0 HE2 PHE A 6 -0.028 -17.609 4.742 1.00 42.15 H new ATOM 0 HZ PHE A 6 1.188 -17.986 6.850 1.00 72.33 H new ATOM 115 N ALA A 7 1.260 -10.255 4.966 1.00 42.31 N ATOM 116 CA ALA A 7 1.483 -9.227 5.975 1.00 40.53 C ATOM 117 C ALA A 7 0.192 -8.894 6.714 1.00 34.14 C ATOM 118 O ALA A 7 0.216 -8.495 7.879 1.00 53.32 O ATOM 119 CB ALA A 7 2.063 -7.975 5.333 1.00 4.24 C ATOM 0 H ALA A 7 1.297 -9.917 4.004 1.00 42.31 H new ATOM 0 HA ALA A 7 2.197 -9.615 6.701 1.00 40.53 H new ATOM 0 HB1 ALA A 7 2.225 -7.215 6.098 1.00 4.24 H new ATOM 0 HB2 ALA A 7 3.013 -8.217 4.856 1.00 4.24 H new ATOM 0 HB3 ALA A 7 1.368 -7.594 4.585 1.00 4.24 H new ATOM 125 N LYS A 8 -0.936 -9.061 6.031 1.00 3.31 N ATOM 126 CA LYS A 8 -2.238 -8.779 6.623 1.00 73.13 C ATOM 127 C LYS A 8 -2.782 -10.005 7.350 1.00 51.23 C ATOM 128 O LYS A 8 -3.476 -9.882 8.360 1.00 43.33 O ATOM 129 CB LYS A 8 -3.226 -8.334 5.542 1.00 15.44 C ATOM 130 CG LYS A 8 -3.397 -9.343 4.421 1.00 72.34 C ATOM 131 CD LYS A 8 -4.859 -9.698 4.208 1.00 72.33 C ATOM 132 CE LYS A 8 -5.610 -8.574 3.511 1.00 60.04 C ATOM 133 NZ LYS A 8 -6.308 -9.050 2.285 1.00 75.14 N ATOM 0 H LYS A 8 -0.974 -9.390 5.066 1.00 3.31 H new ATOM 0 HA LYS A 8 -2.114 -7.974 7.348 1.00 73.13 H new ATOM 0 HB2 LYS A 8 -4.196 -8.148 6.003 1.00 15.44 H new ATOM 0 HB3 LYS A 8 -2.887 -7.388 5.119 1.00 15.44 H new ATOM 0 HG2 LYS A 8 -2.982 -8.937 3.498 1.00 72.34 H new ATOM 0 HG3 LYS A 8 -2.833 -10.246 4.654 1.00 72.34 H new ATOM 0 HD2 LYS A 8 -4.930 -10.608 3.613 1.00 72.33 H new ATOM 0 HD3 LYS A 8 -5.327 -9.908 5.170 1.00 72.33 H new ATOM 0 HE2 LYS A 8 -6.337 -8.142 4.199 1.00 60.04 H new ATOM 0 HE3 LYS A 8 -4.912 -7.780 3.246 1.00 60.04 H new ATOM 0 HZ1 LYS A 8 -6.808 -8.254 1.839 1.00 75.14 H new ATOM 0 HZ2 LYS A 8 -5.611 -9.439 1.618 1.00 75.14 H new ATOM 0 HZ3 LYS A 8 -6.993 -9.790 2.541 1.00 75.14 H new ATOM 147 N ILE A 9 -2.462 -11.185 6.831 1.00 61.32 N ATOM 148 CA ILE A 9 -2.917 -12.433 7.433 1.00 45.52 C ATOM 149 C ILE A 9 -2.150 -12.735 8.716 1.00 61.23 C ATOM 150 O ILE A 9 -2.656 -13.413 9.610 1.00 34.52 O ATOM 151 CB ILE A 9 -2.758 -13.617 6.461 1.00 23.15 C ATOM 152 CG1 ILE A 9 -1.328 -14.159 6.513 1.00 21.34 C ATOM 153 CG2 ILE A 9 -3.118 -13.193 5.046 1.00 72.14 C ATOM 154 CD1 ILE A 9 -1.141 -15.276 7.517 1.00 40.41 C ATOM 0 H ILE A 9 -1.890 -11.304 5.995 1.00 61.32 H new ATOM 0 HA ILE A 9 -3.974 -12.305 7.666 1.00 45.52 H new ATOM 0 HB ILE A 9 -3.439 -14.412 6.765 1.00 23.15 H new ATOM 0 HG12 ILE A 9 -1.049 -14.520 5.523 1.00 21.34 H new ATOM 0 HG13 ILE A 9 -0.648 -13.343 6.758 1.00 21.34 H new ATOM 0 HG21 ILE A 9 -3.000 -14.041 4.371 1.00 72.14 H new ATOM 0 HG22 ILE A 9 -4.152 -12.850 5.021 1.00 72.14 H new ATOM 0 HG23 ILE A 9 -2.460 -12.384 4.730 1.00 72.14 H new ATOM 0 HD11 ILE A 9 -0.104 -15.611 7.499 1.00 40.41 H new ATOM 0 HD12 ILE A 9 -1.388 -14.914 8.515 1.00 40.41 H new ATOM 0 HD13 ILE A 9 -1.796 -16.109 7.261 1.00 40.41 H new ATOM 166 N THR A 10 -0.925 -12.226 8.801 1.00 63.12 N ATOM 167 CA THR A 10 -0.088 -12.441 9.974 1.00 4.13 C ATOM 168 C THR A 10 -0.398 -11.422 11.065 1.00 62.01 C ATOM 169 O THR A 10 -0.273 -10.215 10.855 1.00 33.24 O ATOM 170 CB THR A 10 1.409 -12.357 9.620 1.00 41.23 C ATOM 171 OG1 THR A 10 1.664 -11.179 8.846 1.00 31.02 O ATOM 172 CG2 THR A 10 1.851 -13.587 8.841 1.00 55.43 C ATOM 0 H THR A 10 -0.491 -11.662 8.071 1.00 63.12 H new ATOM 0 HA THR A 10 -0.311 -13.443 10.341 1.00 4.13 H new ATOM 0 HB THR A 10 1.977 -12.311 10.549 1.00 41.23 H new ATOM 0 HG1 THR A 10 1.815 -11.429 7.910 1.00 31.02 H new ATOM 0 HG21 THR A 10 2.911 -13.505 8.602 1.00 55.43 H new ATOM 0 HG22 THR A 10 1.683 -14.479 9.444 1.00 55.43 H new ATOM 0 HG23 THR A 10 1.276 -13.659 7.918 1.00 55.43 H new ATOM 180 N LYS A 11 -0.802 -11.915 12.231 1.00 42.22 N ATOM 181 CA LYS A 11 -1.128 -11.048 13.357 1.00 53.34 C ATOM 182 C LYS A 11 -0.256 -11.373 14.565 1.00 44.33 C ATOM 183 O LYS A 11 -0.599 -11.040 15.699 1.00 3.23 O ATOM 184 CB LYS A 11 -2.606 -11.194 13.728 1.00 41.45 C ATOM 185 CG LYS A 11 -3.106 -12.627 13.681 1.00 21.15 C ATOM 186 CD LYS A 11 -2.692 -13.402 14.921 1.00 33.13 C ATOM 187 CE LYS A 11 -3.900 -13.824 15.744 1.00 53.42 C ATOM 188 NZ LYS A 11 -3.564 -13.973 17.187 1.00 51.32 N ATOM 0 H LYS A 11 -0.912 -12.911 12.421 1.00 42.22 H new ATOM 0 HA LYS A 11 -0.934 -10.018 13.058 1.00 53.34 H new ATOM 0 HB2 LYS A 11 -2.761 -10.797 14.731 1.00 41.45 H new ATOM 0 HB3 LYS A 11 -3.204 -10.587 13.049 1.00 41.45 H new ATOM 0 HG2 LYS A 11 -4.192 -12.632 13.594 1.00 21.15 H new ATOM 0 HG3 LYS A 11 -2.713 -13.122 12.793 1.00 21.15 H new ATOM 0 HD2 LYS A 11 -2.124 -14.285 14.627 1.00 33.13 H new ATOM 0 HD3 LYS A 11 -2.031 -12.787 15.532 1.00 33.13 H new ATOM 0 HE2 LYS A 11 -4.693 -13.085 15.630 1.00 53.42 H new ATOM 0 HE3 LYS A 11 -4.288 -14.768 15.362 1.00 53.42 H new ATOM 0 HZ1 LYS A 11 -4.413 -14.261 17.713 1.00 51.32 H new ATOM 0 HZ2 LYS A 11 -2.825 -14.697 17.299 1.00 51.32 H new ATOM 0 HZ3 LYS A 11 -3.218 -13.065 17.558 1.00 51.32 H new ATOM 202 N LYS A 12 0.875 -12.024 14.314 1.00 43.32 N ATOM 203 CA LYS A 12 1.800 -12.392 15.380 1.00 55.41 C ATOM 204 C LYS A 12 3.134 -11.671 15.216 1.00 52.11 C ATOM 205 O LYS A 12 3.408 -10.690 15.905 1.00 5.41 O ATOM 206 CB LYS A 12 2.023 -13.905 15.389 1.00 22.51 C ATOM 207 CG LYS A 12 1.809 -14.560 14.035 1.00 20.24 C ATOM 208 CD LYS A 12 0.362 -14.981 13.842 1.00 31.23 C ATOM 209 CE LYS A 12 0.235 -16.490 13.699 1.00 72.04 C ATOM 210 NZ LYS A 12 0.188 -17.171 15.022 1.00 74.31 N ATOM 0 H LYS A 12 1.173 -12.308 13.381 1.00 43.32 H new ATOM 0 HA LYS A 12 1.359 -12.090 16.330 1.00 55.41 H new ATOM 0 HB2 LYS A 12 3.038 -14.112 15.727 1.00 22.51 H new ATOM 0 HB3 LYS A 12 1.347 -14.359 16.114 1.00 22.51 H new ATOM 0 HG2 LYS A 12 2.096 -13.866 13.245 1.00 20.24 H new ATOM 0 HG3 LYS A 12 2.458 -15.431 13.945 1.00 20.24 H new ATOM 0 HD2 LYS A 12 -0.233 -14.644 14.691 1.00 31.23 H new ATOM 0 HD3 LYS A 12 -0.044 -14.495 12.955 1.00 31.23 H new ATOM 0 HE2 LYS A 12 -0.668 -16.727 13.137 1.00 72.04 H new ATOM 0 HE3 LYS A 12 1.078 -16.872 13.124 1.00 72.04 H new ATOM 0 HZ1 LYS A 12 0.101 -18.198 14.881 1.00 74.31 H new ATOM 0 HZ2 LYS A 12 1.061 -16.966 15.549 1.00 74.31 H new ATOM 0 HZ3 LYS A 12 -0.631 -16.825 15.562 1.00 74.31 H new ATOM 224 N ASN A 13 3.959 -12.164 14.298 1.00 73.02 N ATOM 225 CA ASN A 13 5.264 -11.566 14.043 1.00 42.10 C ATOM 226 C ASN A 13 5.130 -10.077 13.738 1.00 62.01 C ATOM 227 O ASN A 13 6.065 -9.304 13.947 1.00 54.14 O ATOM 228 CB ASN A 13 5.955 -12.277 12.877 1.00 2.55 C ATOM 229 CG ASN A 13 7.249 -12.949 13.295 1.00 12.33 C ATOM 230 OD1 ASN A 13 7.244 -13.890 14.089 1.00 2.42 O ATOM 231 ND2 ASN A 13 8.365 -12.467 12.761 1.00 60.00 N ATOM 0 H ASN A 13 3.747 -12.976 13.718 1.00 73.02 H new ATOM 0 HA ASN A 13 5.871 -11.681 14.941 1.00 42.10 H new ATOM 0 HB2 ASN A 13 5.280 -13.023 12.459 1.00 2.55 H new ATOM 0 HB3 ASN A 13 6.162 -11.556 12.086 1.00 2.55 H new ATOM 0 HD21 ASN A 13 9.266 -12.878 13.005 1.00 60.00 H new ATOM 0 HD22 ASN A 13 8.321 -11.685 12.107 1.00 60.00 H new ATOM 238 N MET A 14 3.961 -9.683 13.243 1.00 3.24 N ATOM 239 CA MET A 14 3.704 -8.286 12.911 1.00 23.34 C ATOM 240 C MET A 14 3.862 -7.397 14.141 1.00 75.30 C ATOM 241 O MET A 14 4.603 -6.415 14.118 1.00 71.44 O ATOM 242 CB MET A 14 2.298 -8.128 12.330 1.00 30.50 C ATOM 243 CG MET A 14 2.048 -6.766 11.705 1.00 42.42 C ATOM 244 SD MET A 14 1.867 -6.846 9.913 1.00 61.23 S ATOM 245 CE MET A 14 2.488 -5.235 9.437 1.00 53.21 C ATOM 0 H MET A 14 3.177 -10.311 13.063 1.00 3.24 H new ATOM 0 HA MET A 14 4.435 -7.976 12.164 1.00 23.34 H new ATOM 0 HB2 MET A 14 2.136 -8.899 11.577 1.00 30.50 H new ATOM 0 HB3 MET A 14 1.566 -8.296 13.120 1.00 30.50 H new ATOM 0 HG2 MET A 14 1.147 -6.332 12.138 1.00 42.42 H new ATOM 0 HG3 MET A 14 2.874 -6.100 11.953 1.00 42.42 H new ATOM 0 HE1 MET A 14 2.440 -5.132 8.353 1.00 53.21 H new ATOM 0 HE2 MET A 14 1.880 -4.459 9.902 1.00 53.21 H new ATOM 0 HE3 MET A 14 3.522 -5.132 9.766 1.00 53.21 H new ATOM 255 N ALA A 15 3.159 -7.748 15.213 1.00 21.31 N ATOM 256 CA ALA A 15 3.223 -6.983 16.452 1.00 35.11 C ATOM 257 C ALA A 15 4.523 -7.256 17.200 1.00 31.52 C ATOM 258 O ALA A 15 4.762 -6.701 18.273 1.00 63.10 O ATOM 259 CB ALA A 15 2.026 -7.307 17.334 1.00 12.32 C ATOM 0 H ALA A 15 2.539 -8.557 15.248 1.00 21.31 H new ATOM 0 HA ALA A 15 3.197 -5.923 16.198 1.00 35.11 H new ATOM 0 HB1 ALA A 15 2.086 -6.729 18.256 1.00 12.32 H new ATOM 0 HB2 ALA A 15 1.106 -7.054 16.807 1.00 12.32 H new ATOM 0 HB3 ALA A 15 2.027 -8.371 17.572 1.00 12.32 H new ATOM 265 N HIS A 16 5.360 -8.116 16.628 1.00 31.11 N ATOM 266 CA HIS A 16 6.637 -8.463 17.242 1.00 71.34 C ATOM 267 C HIS A 16 7.791 -7.771 16.523 1.00 60.32 C ATOM 268 O HIS A 16 8.894 -7.665 17.059 1.00 2.34 O ATOM 269 CB HIS A 16 6.842 -9.978 17.220 1.00 61.33 C ATOM 270 CG HIS A 16 6.846 -10.602 18.581 1.00 13.04 C ATOM 271 ND1 HIS A 16 7.934 -10.558 19.426 1.00 4.15 N ATOM 272 CD2 HIS A 16 5.884 -11.286 19.244 1.00 1.05 C ATOM 273 CE1 HIS A 16 7.643 -11.189 20.550 1.00 60.23 C ATOM 274 NE2 HIS A 16 6.404 -11.640 20.465 1.00 64.11 N ATOM 0 H HIS A 16 5.177 -8.585 15.741 1.00 31.11 H new ATOM 0 HA HIS A 16 6.620 -8.121 18.277 1.00 71.34 H new ATOM 0 HB2 HIS A 16 6.053 -10.434 16.623 1.00 61.33 H new ATOM 0 HB3 HIS A 16 7.787 -10.201 16.724 1.00 61.33 H new ATOM 0 HD2 HIS A 16 4.892 -11.511 18.880 1.00 1.05 H new ATOM 0 HE1 HIS A 16 8.305 -11.315 21.394 1.00 60.23 H new ATOM 0 HE2 HIS A 16 5.913 -12.166 21.189 1.00 64.11 H new