USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.112 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 64:sc= 0.743 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -0.020 0.492 -3.000 1.00 43.02 N ATOM 19 CA LYS A 2 -0.999 0.899 -4.001 1.00 24.01 C ATOM 20 C LYS A 2 -2.418 0.788 -3.453 1.00 21.24 C ATOM 21 O LYS A 2 -2.960 -0.310 -3.322 1.00 41.40 O ATOM 22 CB LYS A 2 -0.859 0.040 -5.259 1.00 42.41 C ATOM 23 CG LYS A 2 0.282 0.471 -6.167 1.00 13.34 C ATOM 24 CD LYS A 2 0.444 -0.475 -7.344 1.00 42.34 C ATOM 25 CE LYS A 2 1.849 -0.405 -7.924 1.00 74.33 C ATOM 26 NZ LYS A 2 2.119 -1.533 -8.859 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.808 1.941 -4.256 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.706 -0.998 -4.965 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.793 0.078 -5.820 1.00 42.41 H new ATOM 0 HG2 LYS A 2 0.096 1.481 -6.533 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.210 0.505 -5.596 1.00 13.34 H new ATOM 0 HD2 LYS A 2 0.231 -1.495 -7.025 1.00 42.34 H new ATOM 0 HD3 LYS A 2 -0.283 -0.225 -8.117 1.00 42.34 H new ATOM 0 HE2 LYS A 2 1.979 0.541 -8.449 1.00 74.33 H new ATOM 0 HE3 LYS A 2 2.578 -0.422 -7.114 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 3.086 -1.450 -9.233 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 2.020 -2.436 -8.352 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 1.440 -1.502 -9.646 1.00 51.53 H new ATOM 40 N THR A 3 -3.014 1.932 -3.132 1.00 15.52 N ATOM 41 CA THR A 3 -4.370 1.963 -2.597 1.00 53.32 C ATOM 42 C THR A 3 -5.336 1.209 -3.504 1.00 71.41 C ATOM 43 O THR A 3 -6.348 0.679 -3.045 1.00 32.43 O ATOM 44 CB THR A 3 -4.872 3.408 -2.422 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.866 4.332 -2.853 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.231 3.684 -0.969 1.00 15.42 C ATOM 0 H THR A 3 -2.579 2.849 -3.233 1.00 15.52 H new ATOM 0 HA THR A 3 -4.336 1.477 -1.622 1.00 53.32 H new ATOM 0 HB THR A 3 -5.767 3.534 -3.032 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.194 5.249 -2.740 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.583 4.711 -0.870 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.017 2.999 -0.652 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.350 3.540 -0.343 1.00 15.42 H new ATOM 54 N ILE A 4 -5.017 1.165 -4.793 1.00 72.43 N ATOM 55 CA ILE A 4 -5.857 0.473 -5.764 1.00 30.21 C ATOM 56 C ILE A 4 -5.964 -1.013 -5.437 1.00 53.51 C ATOM 57 O ILE A 4 -6.943 -1.670 -5.799 1.00 24.42 O ATOM 58 CB ILE A 4 -5.312 0.634 -7.195 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.923 0.004 -7.310 1.00 64.31 C ATOM 60 CG2 ILE A 4 -5.266 2.105 -7.582 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.893 -1.239 -8.171 1.00 71.24 C ATOM 0 H ILE A 4 -4.184 1.600 -5.189 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.846 0.928 -5.707 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.982 0.118 -7.883 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -3.233 0.739 -7.723 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.563 -0.246 -6.312 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.879 2.202 -8.596 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -6.271 2.525 -7.535 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.616 2.643 -6.892 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.877 -1.632 -8.208 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.558 -1.991 -7.747 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -4.223 -0.991 -9.180 1.00 71.24 H new ATOM 73 N LEU A 5 -4.955 -1.537 -4.751 1.00 20.13 N ATOM 74 CA LEU A 5 -4.936 -2.946 -4.373 1.00 54.31 C ATOM 75 C LEU A 5 -6.171 -3.306 -3.552 1.00 41.10 C ATOM 76 O LEU A 5 -6.807 -4.333 -3.787 1.00 54.45 O ATOM 77 CB LEU A 5 -3.670 -3.265 -3.578 1.00 10.23 C ATOM 78 CG LEU A 5 -2.344 -2.998 -4.291 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.191 -3.014 -3.300 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.117 -4.023 -5.393 1.00 23.34 C ATOM 0 H LEU A 5 -4.139 -1.008 -4.445 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.943 -3.541 -5.286 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.688 -2.683 -2.657 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.700 -4.316 -3.292 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.390 -2.008 -4.745 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.256 -2.822 -3.826 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.348 -2.242 -2.546 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.141 -3.989 -2.816 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.169 -3.819 -5.890 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.091 -5.023 -4.960 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.928 -3.963 -6.119 1.00 23.34 H new ATOM 92 N ARG A 6 -6.504 -2.453 -2.589 1.00 71.11 N ATOM 93 CA ARG A 6 -7.662 -2.680 -1.734 1.00 53.00 C ATOM 94 C ARG A 6 -8.926 -2.863 -2.568 1.00 15.40 C ATOM 95 O ARG A 6 -9.844 -3.584 -2.175 1.00 4.20 O ATOM 96 CB ARG A 6 -7.843 -1.512 -0.763 1.00 71.24 C ATOM 97 CG ARG A 6 -7.029 -1.649 0.513 1.00 71.42 C ATOM 98 CD ARG A 6 -7.202 -0.439 1.417 1.00 1.32 C ATOM 99 NE ARG A 6 -7.158 -0.801 2.831 1.00 13.11 N ATOM 100 CZ ARG A 6 -7.246 0.083 3.819 1.00 74.41 C ATOM 101 NH1 ARG A 6 -7.383 1.374 3.548 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -7.198 -0.324 5.081 1.00 75.54 N ATOM 0 H ARG A 6 -5.988 -1.598 -2.382 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.488 -3.593 -1.164 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -7.562 -0.586 -1.265 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -8.898 -1.427 -0.503 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -7.335 -2.549 1.046 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -5.975 -1.769 0.262 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -6.418 0.287 1.204 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -8.153 0.045 1.196 1.00 1.32 H new ATOM 0 HE ARG A 6 -7.054 -1.786 3.073 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -7.421 1.690 2.579 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -7.450 2.050 4.308 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -7.093 -1.316 5.293 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -7.266 0.355 5.839 1.00 75.54 H new ATOM 116 N PHE A 7 -8.968 -2.204 -3.722 1.00 62.32 N ATOM 117 CA PHE A 7 -10.120 -2.292 -4.612 1.00 71.51 C ATOM 118 C PHE A 7 -10.155 -3.641 -5.325 1.00 5.41 C ATOM 119 O PHE A 7 -11.108 -4.407 -5.183 1.00 43.40 O ATOM 120 CB PHE A 7 -10.085 -1.159 -5.639 1.00 55.54 C ATOM 121 CG PHE A 7 -10.200 0.208 -5.029 1.00 32.55 C ATOM 122 CD1 PHE A 7 -9.109 0.800 -4.413 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.399 0.902 -5.068 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.212 2.058 -3.850 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.508 2.159 -4.507 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.413 2.739 -3.898 1.00 22.42 C ATOM 0 H PHE A 7 -8.217 -1.603 -4.062 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.023 -2.197 -4.008 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -9.154 -1.219 -6.203 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.898 -1.300 -6.351 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.168 0.272 -4.372 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.259 0.454 -5.543 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.354 2.508 -3.373 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.449 2.688 -4.545 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.495 3.723 -3.460 1.00 22.42 H new ATOM 136 N VAL A 8 -9.107 -3.923 -6.094 1.00 53.12 N ATOM 137 CA VAL A 8 -9.017 -5.178 -6.831 1.00 31.45 C ATOM 138 C VAL A 8 -9.102 -6.375 -5.890 1.00 55.51 C ATOM 139 O VAL A 8 -9.572 -7.446 -6.272 1.00 51.14 O ATOM 140 CB VAL A 8 -7.705 -5.263 -7.635 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.514 -5.396 -6.698 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.755 -6.427 -8.613 1.00 55.23 C ATOM 0 H VAL A 8 -8.310 -3.300 -6.222 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.860 -5.202 -7.521 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.588 -4.342 -8.206 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.596 -5.455 -7.283 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.470 -4.528 -6.040 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.621 -6.300 -6.099 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.821 -6.472 -9.173 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.895 -7.358 -8.064 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.586 -6.286 -9.305 1.00 55.23 H new ATOM 152 N ALA A 9 -8.646 -6.184 -4.656 1.00 65.43 N ATOM 153 CA ALA A 9 -8.673 -7.247 -3.659 1.00 41.13 C ATOM 154 C ALA A 9 -10.083 -7.803 -3.488 1.00 25.11 C ATOM 155 O ALA A 9 -10.263 -8.950 -3.083 1.00 71.55 O ATOM 156 CB ALA A 9 -8.140 -6.737 -2.328 1.00 42.33 C ATOM 0 H ALA A 9 -8.254 -5.303 -4.323 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.031 -8.056 -4.009 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.166 -7.542 -1.593 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.113 -6.394 -2.455 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.759 -5.909 -1.982 1.00 42.33 H new ATOM 162 N GLY A 10 -11.080 -6.981 -3.799 1.00 61.41 N ATOM 163 CA GLY A 10 -12.462 -7.409 -3.672 1.00 25.11 C ATOM 164 C GLY A 10 -12.982 -8.069 -4.934 1.00 3.31 C ATOM 165 O GLY A 10 -13.899 -8.888 -4.881 1.00 52.42 O ATOM 0 H GLY A 10 -10.956 -6.026 -4.137 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.548 -8.106 -2.839 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.086 -6.548 -3.433 1.00 25.11 H new ATOM 169 N TYR A 11 -12.398 -7.709 -6.071 1.00 42.22 N ATOM 170 CA TYR A 11 -12.812 -8.268 -7.353 1.00 72.35 C ATOM 171 C TYR A 11 -12.660 -9.787 -7.359 1.00 14.31 C ATOM 172 O TYR A 11 -13.516 -10.505 -7.877 1.00 43.11 O ATOM 173 CB TYR A 11 -11.989 -7.658 -8.489 1.00 61.03 C ATOM 174 CG TYR A 11 -12.324 -8.223 -9.851 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.643 -8.349 -10.267 1.00 33.13 C ATOM 176 CD2 TYR A 11 -11.321 -8.630 -10.721 1.00 43.03 C ATOM 177 CE1 TYR A 11 -13.954 -8.866 -11.510 1.00 14.35 C ATOM 178 CE2 TYR A 11 -11.623 -9.147 -11.967 1.00 4.31 C ATOM 179 CZ TYR A 11 -12.941 -9.263 -12.356 1.00 64.34 C ATOM 180 OH TYR A 11 -13.246 -9.777 -13.596 1.00 61.13 O ATOM 0 H TYR A 11 -11.637 -7.033 -6.132 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.864 -8.025 -7.504 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.148 -6.580 -8.503 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -10.930 -7.821 -8.288 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.439 -8.037 -9.607 1.00 33.13 H new ATOM 0 HD2 TYR A 11 -10.288 -8.541 -10.419 1.00 43.03 H new ATOM 0 HE1 TYR A 11 -14.985 -8.959 -11.817 1.00 14.35 H new ATOM 0 HE2 TYR A 11 -10.831 -9.458 -12.632 1.00 4.31 H new ATOM 0 HH TYR A 11 -12.418 -10.007 -14.067 1.00 61.13 H new ATOM 190 N ASP A 12 -11.567 -10.268 -6.778 1.00 65.02 N ATOM 191 CA ASP A 12 -11.302 -11.700 -6.715 1.00 75.54 C ATOM 192 C ASP A 12 -12.466 -12.439 -6.060 1.00 41.32 C ATOM 193 O ASP A 12 -12.737 -13.597 -6.380 1.00 63.40 O ATOM 194 CB ASP A 12 -10.011 -11.968 -5.940 1.00 50.20 C ATOM 195 CG ASP A 12 -9.545 -13.404 -6.071 1.00 64.33 C ATOM 196 OD1 ASP A 12 -9.125 -13.792 -7.181 1.00 71.04 O1- ATOM 197 OD2 ASP A 12 -9.600 -14.142 -5.064 1.00 0.04 O ATOM 0 H ASP A 12 -10.850 -9.687 -6.344 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.188 -12.069 -7.734 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.229 -11.301 -6.301 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -10.168 -11.735 -4.887 1.00 50.20 H new ATOM 202 N ILE A 13 -13.149 -11.762 -5.143 1.00 22.04 N ATOM 203 CA ILE A 13 -14.282 -12.355 -4.444 1.00 12.43 C ATOM 204 C ILE A 13 -15.574 -12.162 -5.229 1.00 51.45 C ATOM 205 O ILE A 13 -16.458 -13.018 -5.210 1.00 22.14 O ATOM 206 CB ILE A 13 -14.455 -11.750 -3.038 1.00 42.50 C ATOM 207 CG1 ILE A 13 -13.149 -11.860 -2.247 1.00 34.34 C ATOM 208 CG2 ILE A 13 -15.589 -12.444 -2.298 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.452 -10.534 -2.043 1.00 32.12 C ATOM 0 H ILE A 13 -12.938 -10.803 -4.867 1.00 22.04 H new ATOM 0 HA ILE A 13 -14.072 -13.420 -4.350 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.707 -10.695 -3.141 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -13.359 -12.304 -1.274 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.474 -12.539 -2.768 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.699 -12.005 -1.306 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -16.518 -12.318 -2.855 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -15.364 -13.506 -2.202 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.535 -10.689 -1.475 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.210 -10.097 -3.012 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -13.109 -9.858 -1.495 1.00 32.12 H new ATOM 221 N ALA A 14 -15.676 -11.033 -5.923 1.00 52.22 N ATOM 222 CA ALA A 14 -16.858 -10.730 -6.719 1.00 55.53 C ATOM 223 C ALA A 14 -16.926 -11.613 -7.961 1.00 42.14 C ATOM 224 O ALA A 14 -18.005 -11.870 -8.494 1.00 70.44 O ATOM 225 CB ALA A 14 -16.866 -9.261 -7.114 1.00 43.50 C ATOM 0 H ALA A 14 -14.954 -10.313 -5.950 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.738 -10.937 -6.110 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -17.755 -9.049 -7.708 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -16.874 -8.643 -6.216 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -15.975 -9.037 -7.701 1.00 43.50 H new ATOM 231 N SER A 15 -15.765 -12.074 -8.417 1.00 12.33 N ATOM 232 CA SER A 15 -15.692 -12.925 -9.599 1.00 20.03 C ATOM 233 C SER A 15 -16.554 -14.172 -9.425 1.00 21.21 C ATOM 234 O SER A 15 -17.126 -14.685 -10.387 1.00 23.43 O ATOM 235 CB SER A 15 -14.242 -13.328 -9.874 1.00 21.01 C ATOM 236 OG SER A 15 -13.458 -12.201 -10.226 1.00 30.13 O ATOM 0 H SER A 15 -14.863 -11.872 -7.986 1.00 12.33 H new ATOM 0 HA SER A 15 -16.072 -12.358 -10.449 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.820 -13.807 -8.990 1.00 21.01 H new ATOM 0 HB3 SER A 15 -14.212 -14.062 -10.679 1.00 21.01 H new ATOM 0 HG SER A 15 -13.418 -11.581 -9.468 1.00 30.13 H new