USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 2.157 2.867 -4.222 1.00 14.23 N ATOM 37 CA LYS A 3 1.048 2.963 -5.164 1.00 13.35 C ATOM 38 C LYS A 3 -0.287 3.034 -4.428 1.00 5.14 C ATOM 39 O LYS A 3 -1.256 3.599 -4.934 1.00 11.32 O ATOM 40 CB LYS A 3 1.054 1.765 -6.115 1.00 64.21 C ATOM 41 CG LYS A 3 1.837 2.008 -7.394 1.00 72.01 C ATOM 42 CD LYS A 3 1.424 1.042 -8.492 1.00 42.33 C ATOM 43 CE LYS A 3 2.006 1.447 -9.838 1.00 40.20 C ATOM 44 NZ LYS A 3 1.960 0.330 -10.821 1.00 71.31 N ATOM 0 HA LYS A 3 1.174 3.879 -5.742 1.00 13.35 H new ATOM 0 HB2 LYS A 3 1.477 0.904 -5.598 1.00 64.21 H new ATOM 0 HB3 LYS A 3 0.026 1.510 -6.371 1.00 64.21 H new ATOM 0 HG2 LYS A 3 1.678 3.032 -7.730 1.00 72.01 H new ATOM 0 HG3 LYS A 3 2.903 1.900 -7.195 1.00 72.01 H new ATOM 0 HD2 LYS A 3 1.758 0.036 -8.238 1.00 42.33 H new ATOM 0 HD3 LYS A 3 0.337 1.009 -8.559 1.00 42.33 H new ATOM 0 HE2 LYS A 3 1.452 2.300 -10.231 1.00 40.20 H new ATOM 0 HE3 LYS A 3 3.038 1.771 -9.705 1.00 40.20 H new ATOM 0 HZ1 LYS A 3 2.366 0.646 -11.725 1.00 71.31 H new ATOM 0 HZ2 LYS A 3 2.509 -0.475 -10.458 1.00 71.31 H new ATOM 0 HZ3 LYS A 3 0.973 0.037 -10.968 1.00 71.31 H new ATOM 58 N ASP A 4 -0.328 2.459 -3.231 1.00 71.41 N ATOM 59 CA ASP A 4 -1.543 2.459 -2.424 1.00 61.23 C ATOM 60 C ASP A 4 -1.815 3.846 -1.852 1.00 2.42 C ATOM 61 O ASP A 4 -2.966 4.219 -1.620 1.00 4.54 O ATOM 62 CB ASP A 4 -1.428 1.439 -1.290 1.00 43.21 C ATOM 63 CG ASP A 4 -2.413 0.296 -1.437 1.00 2.22 C ATOM 64 OD1 ASP A 4 -2.206 -0.555 -2.327 1.00 21.41 O ATOM 65 OD2 ASP A 4 -3.390 0.253 -0.661 1.00 72.21 O ATOM 0 H ASP A 4 0.466 1.987 -2.798 1.00 71.41 H new ATOM 0 HA ASP A 4 -2.377 2.181 -3.068 1.00 61.23 H new ATOM 0 HB2 ASP A 4 -0.414 1.040 -1.266 1.00 43.21 H new ATOM 0 HB3 ASP A 4 -1.597 1.940 -0.337 1.00 43.21 H new ATOM 70 N LEU A 5 -0.749 4.606 -1.625 1.00 51.43 N ATOM 71 CA LEU A 5 -0.872 5.953 -1.079 1.00 11.44 C ATOM 72 C LEU A 5 -1.374 6.928 -2.139 1.00 74.32 C ATOM 73 O LEU A 5 -2.013 7.931 -1.822 1.00 34.03 O ATOM 74 CB LEU A 5 0.475 6.428 -0.531 1.00 21.20 C ATOM 75 CG LEU A 5 0.601 6.475 0.992 1.00 3.31 C ATOM 76 CD1 LEU A 5 2.055 6.657 1.402 1.00 74.31 C ATOM 77 CD2 LEU A 5 -0.259 7.592 1.564 1.00 14.31 C ATOM 0 H LEU A 5 0.210 4.312 -1.811 1.00 51.43 H new ATOM 0 HA LEU A 5 -1.598 5.923 -0.267 1.00 11.44 H new ATOM 0 HB2 LEU A 5 1.254 5.773 -0.920 1.00 21.20 H new ATOM 0 HB3 LEU A 5 0.673 7.426 -0.923 1.00 21.20 H new ATOM 0 HG LEU A 5 0.246 5.527 1.396 1.00 3.31 H new ATOM 0 HD11 LEU A 5 2.125 6.688 2.489 1.00 74.31 H new ATOM 0 HD12 LEU A 5 2.647 5.823 1.024 1.00 74.31 H new ATOM 0 HD13 LEU A 5 2.436 7.590 0.987 1.00 74.31 H new ATOM 0 HD21 LEU A 5 -0.157 7.611 2.649 1.00 14.31 H new ATOM 0 HD22 LEU A 5 0.065 8.548 1.153 1.00 14.31 H new ATOM 0 HD23 LEU A 5 -1.302 7.419 1.301 1.00 14.31 H new ATOM 89 N ARG A 6 -1.083 6.624 -3.400 1.00 1.22 N ATOM 90 CA ARG A 6 -1.506 7.473 -4.507 1.00 61.44 C ATOM 91 C ARG A 6 -3.019 7.667 -4.496 1.00 73.23 C ATOM 92 O ARG A 6 -3.524 8.714 -4.903 1.00 75.30 O ATOM 93 CB ARG A 6 -1.069 6.863 -5.841 1.00 20.34 C ATOM 94 CG ARG A 6 -1.267 7.790 -7.028 1.00 42.15 C ATOM 95 CD ARG A 6 -1.218 7.029 -8.344 1.00 32.41 C ATOM 96 NE ARG A 6 -2.341 6.105 -8.484 1.00 1.15 N ATOM 97 CZ ARG A 6 -2.396 5.149 -9.404 1.00 24.33 C ATOM 98 NH1 ARG A 6 -1.396 4.991 -10.261 1.00 35.22 N ATOM 99 NH2 ARG A 6 -3.451 4.347 -9.468 1.00 14.44 N ATOM 0 H ARG A 6 -0.556 5.797 -3.680 1.00 1.22 H new ATOM 0 HA ARG A 6 -1.031 8.447 -4.387 1.00 61.44 H new ATOM 0 HB2 ARG A 6 -0.016 6.588 -5.777 1.00 20.34 H new ATOM 0 HB3 ARG A 6 -1.629 5.944 -6.011 1.00 20.34 H new ATOM 0 HG2 ARG A 6 -2.226 8.300 -6.937 1.00 42.15 H new ATOM 0 HG3 ARG A 6 -0.495 8.560 -7.023 1.00 42.15 H new ATOM 0 HD2 ARG A 6 -1.226 7.737 -9.173 1.00 32.41 H new ATOM 0 HD3 ARG A 6 -0.282 6.474 -8.407 1.00 32.41 H new ATOM 0 HE ARG A 6 -3.126 6.199 -7.840 1.00 1.15 H new ATOM 0 HH11 ARG A 6 -0.582 5.605 -10.214 1.00 35.22 H new ATOM 0 HH12 ARG A 6 -1.441 4.256 -10.967 1.00 35.22 H new ATOM 0 HH21 ARG A 6 -4.221 4.464 -8.810 1.00 14.44 H new ATOM 0 HH22 ARG A 6 -3.492 3.613 -10.175 1.00 14.44 H new ATOM 113 N HIS A 7 -3.738 6.651 -4.029 1.00 22.15 N ATOM 114 CA HIS A 7 -5.194 6.710 -3.964 1.00 62.24 C ATOM 115 C HIS A 7 -5.651 7.588 -2.803 1.00 74.43 C ATOM 116 O HIS A 7 -6.791 8.050 -2.774 1.00 52.44 O ATOM 117 CB HIS A 7 -5.776 5.304 -3.816 1.00 71.14 C ATOM 118 CG HIS A 7 -6.616 4.878 -4.981 1.00 31.10 C ATOM 119 ND1 HIS A 7 -7.954 5.190 -5.098 1.00 51.10 N ATOM 120 CD2 HIS A 7 -6.301 4.161 -6.085 1.00 45.31 C ATOM 121 CE1 HIS A 7 -8.426 4.682 -6.223 1.00 4.42 C ATOM 122 NE2 HIS A 7 -7.442 4.054 -6.841 1.00 31.54 N ATOM 0 H HIS A 7 -3.336 5.777 -3.690 1.00 22.15 H new ATOM 0 HA HIS A 7 -5.557 7.149 -4.893 1.00 62.24 H new ATOM 0 HB2 HIS A 7 -4.960 4.593 -3.688 1.00 71.14 H new ATOM 0 HB3 HIS A 7 -6.379 5.263 -2.909 1.00 71.14 H new ATOM 0 HD2 HIS A 7 -5.332 3.750 -6.326 1.00 45.31 H new ATOM 0 HE1 HIS A 7 -9.443 4.766 -6.577 1.00 4.42 H new ATOM 0 HE2 HIS A 7 -7.518 3.568 -7.735 1.00 31.54 H new ATOM 130 N ALA A 8 -4.755 7.811 -1.848 1.00 10.40 N ATOM 131 CA ALA A 8 -5.067 8.634 -0.686 1.00 5.12 C ATOM 132 C ALA A 8 -5.069 10.116 -1.047 1.00 31.32 C ATOM 133 O ALA A 8 -5.694 10.930 -0.367 1.00 34.42 O ATOM 134 CB ALA A 8 -4.073 8.364 0.434 1.00 23.51 C ATOM 0 H ALA A 8 -3.807 7.434 -1.856 1.00 10.40 H new ATOM 0 HA ALA A 8 -6.067 8.369 -0.342 1.00 5.12 H new ATOM 0 HB1 ALA A 8 -4.318 8.985 1.295 1.00 23.51 H new ATOM 0 HB2 ALA A 8 -4.122 7.313 0.719 1.00 23.51 H new ATOM 0 HB3 ALA A 8 -3.066 8.600 0.091 1.00 23.51 H new ATOM 140 N PHE A 9 -4.366 10.459 -2.121 1.00 3.54 N ATOM 141 CA PHE A 9 -4.286 11.844 -2.571 1.00 4.21 C ATOM 142 C PHE A 9 -5.659 12.360 -2.989 1.00 13.41 C ATOM 143 O PHE A 9 -5.926 13.561 -2.934 1.00 41.14 O ATOM 144 CB PHE A 9 -3.305 11.967 -3.739 1.00 71.11 C ATOM 145 CG PHE A 9 -2.305 13.074 -3.568 1.00 41.45 C ATOM 146 CD1 PHE A 9 -1.112 12.852 -2.900 1.00 31.43 C ATOM 147 CD2 PHE A 9 -2.558 14.338 -4.076 1.00 40.54 C ATOM 148 CE1 PHE A 9 -0.189 13.868 -2.741 1.00 54.52 C ATOM 149 CE2 PHE A 9 -1.639 15.359 -3.921 1.00 41.03 C ATOM 150 CZ PHE A 9 -0.454 15.124 -3.252 1.00 2.11 C ATOM 0 H PHE A 9 -3.844 9.798 -2.696 1.00 3.54 H new ATOM 0 HA PHE A 9 -3.928 12.450 -1.739 1.00 4.21 H new ATOM 0 HB2 PHE A 9 -2.773 11.023 -3.857 1.00 71.11 H new ATOM 0 HB3 PHE A 9 -3.866 12.134 -4.658 1.00 71.11 H new ATOM 0 HD1 PHE A 9 -0.900 11.872 -2.498 1.00 31.43 H new ATOM 0 HD2 PHE A 9 -3.484 14.528 -4.599 1.00 40.54 H new ATOM 0 HE1 PHE A 9 0.737 13.681 -2.218 1.00 54.52 H new ATOM 0 HE2 PHE A 9 -1.848 16.340 -4.323 1.00 41.03 H new ATOM 0 HZ PHE A 9 0.265 15.921 -3.128 1.00 2.11 H new ATOM 160 N ARG A 10 -6.527 11.445 -3.407 1.00 30.54 N ATOM 161 CA ARG A 10 -7.873 11.806 -3.836 1.00 4.43 C ATOM 162 C ARG A 10 -8.748 12.163 -2.638 1.00 22.02 C ATOM 163 O ARG A 10 -9.696 12.931 -2.792 1.00 40.22 O ATOM 164 CB ARG A 10 -8.507 10.657 -4.620 1.00 71.43 C ATOM 165 CG ARG A 10 -8.687 10.955 -6.100 1.00 12.13 C ATOM 166 CD ARG A 10 -9.189 9.736 -6.857 1.00 72.30 C ATOM 167 NE ARG A 10 -8.133 9.109 -7.646 1.00 63.55 N ATOM 168 CZ ARG A 10 -7.750 9.546 -8.841 1.00 22.21 C ATOM 169 NH1 ARG A 10 -8.333 10.607 -9.380 1.00 74.05 N ATOM 170 NH2 ARG A 10 -6.781 8.921 -9.498 1.00 3.50 N ATOM 0 H ARG A 10 -6.322 10.447 -3.458 1.00 30.54 H new ATOM 0 HA ARG A 10 -7.799 12.680 -4.483 1.00 4.43 H new ATOM 0 HB2 ARG A 10 -7.887 9.768 -4.510 1.00 71.43 H new ATOM 0 HB3 ARG A 10 -9.479 10.424 -4.184 1.00 71.43 H new ATOM 0 HG2 ARG A 10 -9.392 11.777 -6.224 1.00 12.13 H new ATOM 0 HG3 ARG A 10 -7.738 11.283 -6.524 1.00 12.13 H new ATOM 0 HD2 ARG A 10 -9.592 9.011 -6.150 1.00 72.30 H new ATOM 0 HD3 ARG A 10 -10.007 10.029 -7.515 1.00 72.30 H new ATOM 0 HE ARG A 10 -7.663 8.291 -7.259 1.00 63.55 H new ATOM 0 HH11 ARG A 10 -9.078 11.090 -8.877 1.00 74.05 H new ATOM 0 HH12 ARG A 10 -8.037 10.940 -10.297 1.00 74.05 H new ATOM 0 HH21 ARG A 10 -6.330 8.104 -9.086 1.00 3.50 H new ATOM 0 HH22 ARG A 10 -6.488 9.257 -10.415 1.00 3.50 H new ATOM 198 N MET A 12 -7.887 13.867 -0.094 1.00 34.13 N ATOM 199 CA MET A 12 -7.611 15.269 0.195 1.00 43.43 C ATOM 200 C MET A 12 -8.308 16.179 -0.812 1.00 1.22 C ATOM 201 O MET A 12 -8.609 17.335 -0.514 1.00 12.21 O ATOM 202 CB MET A 12 -6.103 15.529 0.175 1.00 31.51 C ATOM 203 CG MET A 12 -5.448 15.407 1.541 1.00 23.22 C ATOM 204 SD MET A 12 -4.063 14.252 1.547 1.00 41.11 S ATOM 205 CE MET A 12 -2.733 15.315 0.990 1.00 54.15 C ATOM 0 HA MET A 12 -7.998 15.492 1.189 1.00 43.43 H new ATOM 0 HB2 MET A 12 -5.630 14.825 -0.510 1.00 31.51 H new ATOM 0 HB3 MET A 12 -5.920 16.529 -0.219 1.00 31.51 H new ATOM 0 HG2 MET A 12 -5.099 16.389 1.861 1.00 23.22 H new ATOM 0 HG3 MET A 12 -6.191 15.081 2.268 1.00 23.22 H new ATOM 0 HE1 MET A 12 -1.806 14.743 0.942 1.00 54.15 H new ATOM 0 HE2 MET A 12 -2.970 15.706 0.001 1.00 54.15 H new ATOM 0 HE3 MET A 12 -2.613 16.143 1.688 1.00 54.15 H new ATOM 215 N PHE A 13 -8.561 15.650 -2.004 1.00 53.43 N ATOM 216 CA PHE A 13 -9.222 16.416 -3.055 1.00 61.32 C ATOM 217 C PHE A 13 -10.694 16.638 -2.722 1.00 53.14 C ATOM 218 O PHE A 13 -11.275 15.959 -1.875 1.00 42.11 O ATOM 219 CB PHE A 13 -9.094 15.694 -4.398 1.00 74.42 C ATOM 220 CG PHE A 13 -8.010 16.249 -5.277 1.00 31.12 C ATOM 221 CD1 PHE A 13 -6.728 16.434 -4.785 1.00 31.25 C ATOM 222 CD2 PHE A 13 -8.273 16.585 -6.595 1.00 5.41 C ATOM 223 CE1 PHE A 13 -5.729 16.945 -5.591 1.00 2.33 C ATOM 224 CE2 PHE A 13 -7.277 17.097 -7.406 1.00 50.01 C ATOM 225 CZ PHE A 13 -6.003 17.276 -6.903 1.00 53.14 C ATOM 0 H PHE A 13 -8.319 14.695 -2.267 1.00 53.43 H new ATOM 0 HA PHE A 13 -8.733 17.388 -3.125 1.00 61.32 H new ATOM 0 HB2 PHE A 13 -8.898 14.637 -4.216 1.00 74.42 H new ATOM 0 HB3 PHE A 13 -10.046 15.755 -4.926 1.00 74.42 H new ATOM 0 HD1 PHE A 13 -6.507 16.176 -3.760 1.00 31.25 H new ATOM 0 HD2 PHE A 13 -9.267 16.445 -6.993 1.00 5.41 H new ATOM 0 HE1 PHE A 13 -4.734 17.085 -5.195 1.00 2.33 H new ATOM 0 HE2 PHE A 13 -7.495 17.357 -8.431 1.00 50.01 H new ATOM 0 HZ PHE A 13 -5.223 17.674 -7.535 1.00 53.14 H new ATOM 235 N PRO A 14 -11.314 17.613 -3.404 1.00 61.23 N ATOM 236 CA PRO A 14 -12.726 17.948 -3.199 1.00 11.21 C ATOM 237 C PRO A 14 -13.663 16.912 -3.811 1.00 41.40 C ATOM 238 O PRO A 14 -14.848 16.863 -3.483 1.00 54.34 O ATOM 239 CB PRO A 14 -12.878 19.294 -3.912 1.00 12.33 C ATOM 240 CG PRO A 14 -11.807 19.298 -4.947 1.00 2.12 C ATOM 241 CD PRO A 14 -10.684 18.462 -4.429 1.00 3.21 C ATOM 0 HA PRO A 14 -12.988 17.978 -2.141 1.00 11.21 H new ATOM 0 HB2 PRO A 14 -13.865 19.393 -4.364 1.00 12.33 H new ATOM 0 HB3 PRO A 14 -12.760 20.126 -3.217 1.00 12.33 H new ATOM 0 HG2 PRO A 14 -12.182 18.897 -5.889 1.00 2.12 H new ATOM 0 HG3 PRO A 14 -11.469 20.315 -5.146 1.00 2.12 H new ATOM 0 HD2 PRO A 14 -10.234 17.864 -5.221 1.00 3.21 H new ATOM 0 HD3 PRO A 14 -9.891 19.078 -4.005 1.00 3.21 H new ATOM 249 N SER A 15 -13.123 16.086 -4.701 1.00 72.12 N ATOM 250 CA SER A 15 -13.912 15.053 -5.362 1.00 33.33 C ATOM 251 C SER A 15 -14.298 13.952 -4.378 1.00 60.13 C ATOM 252 O SER A 15 -15.309 13.273 -4.555 1.00 72.41 O ATOM 253 CB SER A 15 -13.131 14.455 -6.533 1.00 64.01 C ATOM 254 OG SER A 15 -12.900 15.425 -7.540 1.00 25.00 O ATOM 0 H SER A 15 -12.143 16.112 -4.981 1.00 72.12 H new ATOM 0 HA SER A 15 -14.824 15.514 -5.741 1.00 33.33 H new ATOM 0 HB2 SER A 15 -12.179 14.062 -6.176 1.00 64.01 H new ATOM 0 HB3 SER A 15 -13.685 13.615 -6.953 1.00 64.01 H new ATOM 0 HG SER A 15 -12.398 15.018 -8.277 1.00 25.00 H new ATOM 260 N SER A 16 -13.484 13.782 -3.341 1.00 71.33 N ATOM 261 CA SER A 16 -13.737 12.761 -2.331 1.00 4.22 C ATOM 262 C SER A 16 -14.941 13.134 -1.471 1.00 44.11 C ATOM 263 O SER A 16 -15.682 12.265 -1.014 1.00 13.43 O ATOM 264 CB SER A 16 -12.503 12.573 -1.446 1.00 43.01 C ATOM 265 OG SER A 16 -12.803 11.775 -0.315 1.00 34.34 O ATOM 0 H SER A 16 -12.644 14.338 -3.178 1.00 71.33 H new ATOM 0 HA SER A 16 -13.955 11.824 -2.843 1.00 4.22 H new ATOM 0 HB2 SER A 16 -11.705 12.106 -2.023 1.00 43.01 H new ATOM 0 HB3 SER A 16 -12.133 13.545 -1.121 1.00 43.01 H new ATOM 0 HG SER A 16 -11.998 11.669 0.233 1.00 34.34 H new