USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 118 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -151:sc= 0.00446 (180deg=-0.0238) USER MOD Single : A 9 CYS SG : rot 55:sc= -0.115 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 -0.023 -2.179 -2.435 1.00 50.33 N ATOM 18 CA ALA A 2 -0.852 -2.940 -3.361 1.00 54.54 C ATOM 19 C ALA A 2 -2.310 -2.948 -2.914 1.00 10.45 C ATOM 20 O ALA A 2 -2.630 -3.412 -1.819 1.00 54.13 O ATOM 21 CB ALA A 2 -0.330 -4.363 -3.491 1.00 11.34 C ATOM 0 HA ALA A 2 -0.801 -2.456 -4.336 1.00 54.54 H new ATOM 0 HB1 ALA A 2 -0.959 -4.919 -4.186 1.00 11.34 H new ATOM 0 HB2 ALA A 2 0.694 -4.342 -3.865 1.00 11.34 H new ATOM 0 HB3 ALA A 2 -0.350 -4.848 -2.515 1.00 11.34 H new ATOM 27 N ARG A 3 -3.189 -2.430 -3.766 1.00 20.33 N ATOM 28 CA ARG A 3 -4.613 -2.376 -3.456 1.00 64.41 C ATOM 29 C ARG A 3 -5.133 -3.752 -3.048 1.00 3.41 C ATOM 30 O ARG A 3 -6.073 -3.863 -2.262 1.00 44.01 O ATOM 31 CB ARG A 3 -5.399 -1.859 -4.662 1.00 32.20 C ATOM 32 CG ARG A 3 -5.578 -2.893 -5.762 1.00 23.13 C ATOM 33 CD ARG A 3 -4.276 -3.144 -6.507 1.00 53.33 C ATOM 34 NE ARG A 3 -3.674 -1.903 -6.989 1.00 24.55 N ATOM 35 CZ ARG A 3 -4.106 -1.242 -8.056 1.00 70.44 C ATOM 36 NH1 ARG A 3 -5.139 -1.700 -8.750 1.00 62.24 N ATOM 37 NH2 ARG A 3 -3.505 -0.120 -8.432 1.00 33.32 N ATOM 0 H ARG A 3 -2.940 -2.042 -4.676 1.00 20.33 H new ATOM 0 HA ARG A 3 -4.752 -1.691 -2.619 1.00 64.41 H new ATOM 0 HB2 ARG A 3 -6.381 -1.523 -4.328 1.00 32.20 H new ATOM 0 HB3 ARG A 3 -4.887 -0.989 -5.073 1.00 32.20 H new ATOM 0 HG2 ARG A 3 -5.937 -3.827 -5.330 1.00 23.13 H new ATOM 0 HG3 ARG A 3 -6.340 -2.552 -6.463 1.00 23.13 H new ATOM 0 HD2 ARG A 3 -3.574 -3.656 -5.848 1.00 53.33 H new ATOM 0 HD3 ARG A 3 -4.463 -3.808 -7.351 1.00 53.33 H new ATOM 0 HE ARG A 3 -2.878 -1.523 -6.477 1.00 24.55 H new ATOM 0 HH11 ARG A 3 -5.603 -2.562 -8.464 1.00 62.24 H new ATOM 0 HH12 ARG A 3 -5.469 -1.190 -9.570 1.00 62.24 H new ATOM 0 HH21 ARG A 3 -2.710 0.235 -7.901 1.00 33.32 H new ATOM 0 HH22 ARG A 3 -3.838 0.387 -9.252 1.00 33.32 H new ATOM 51 N GLY A 4 -4.514 -4.797 -3.588 1.00 60.24 N ATOM 52 CA GLY A 4 -4.928 -6.151 -3.269 1.00 55.23 C ATOM 53 C GLY A 4 -3.878 -6.908 -2.482 1.00 20.42 C ATOM 54 O GLY A 4 -2.888 -7.377 -3.045 1.00 15.51 O ATOM 0 H GLY A 4 -3.733 -4.730 -4.241 1.00 60.24 H new ATOM 0 HA2 GLY A 4 -5.854 -6.119 -2.695 1.00 55.23 H new ATOM 0 HA3 GLY A 4 -5.143 -6.689 -4.192 1.00 55.23 H new ATOM 58 N TRP A 5 -4.092 -7.028 -1.177 1.00 4.15 N ATOM 59 CA TRP A 5 -3.154 -7.733 -0.310 1.00 44.21 C ATOM 60 C TRP A 5 -3.844 -8.879 0.421 1.00 1.33 C ATOM 61 O TRP A 5 -3.757 -10.035 0.007 1.00 53.10 O ATOM 62 CB TRP A 5 -2.535 -6.765 0.700 1.00 33.35 C ATOM 63 CG TRP A 5 -1.317 -6.064 0.182 1.00 4.41 C ATOM 64 CD1 TRP A 5 -1.029 -4.733 0.290 1.00 52.23 C ATOM 65 CD2 TRP A 5 -0.223 -6.656 -0.527 1.00 21.33 C ATOM 66 NE1 TRP A 5 0.177 -4.463 -0.310 1.00 5.44 N ATOM 67 CE2 TRP A 5 0.693 -5.626 -0.817 1.00 54.11 C ATOM 68 CE3 TRP A 5 0.073 -7.957 -0.942 1.00 62.23 C ATOM 69 CZ2 TRP A 5 1.881 -5.858 -1.505 1.00 32.33 C ATOM 70 CZ3 TRP A 5 1.253 -8.186 -1.625 1.00 32.11 C ATOM 71 CH2 TRP A 5 2.145 -7.141 -1.900 1.00 22.41 C ATOM 0 H TRP A 5 -4.906 -6.647 -0.696 1.00 4.15 H new ATOM 0 HA TRP A 5 -2.363 -8.150 -0.934 1.00 44.21 H new ATOM 0 HB2 TRP A 5 -3.280 -6.022 0.983 1.00 33.35 H new ATOM 0 HB3 TRP A 5 -2.272 -7.314 1.604 1.00 33.35 H new ATOM 0 HD1 TRP A 5 -1.657 -4.001 0.776 1.00 52.23 H new ATOM 0 HE1 TRP A 5 0.617 -3.545 -0.368 1.00 5.44 H new ATOM 0 HE3 TRP A 5 -0.608 -8.769 -0.733 1.00 62.23 H new ATOM 0 HZ2 TRP A 5 2.569 -5.054 -1.719 1.00 32.33 H new ATOM 0 HZ3 TRP A 5 1.491 -9.187 -1.952 1.00 32.11 H new ATOM 0 HH2 TRP A 5 3.059 -7.353 -2.435 1.00 22.41 H new ATOM 82 N LYS A 6 -4.530 -8.552 1.511 1.00 4.53 N ATOM 83 CA LYS A 6 -5.237 -9.553 2.300 1.00 23.24 C ATOM 84 C LYS A 6 -5.691 -10.716 1.423 1.00 1.43 C ATOM 85 O LYS A 6 -5.371 -11.873 1.696 1.00 15.20 O ATOM 86 CB LYS A 6 -6.445 -8.924 2.997 1.00 52.40 C ATOM 87 CG LYS A 6 -7.060 -7.769 2.224 1.00 23.41 C ATOM 88 CD LYS A 6 -6.587 -6.427 2.756 1.00 23.25 C ATOM 89 CE LYS A 6 -7.716 -5.408 2.782 1.00 62.41 C ATOM 90 NZ LYS A 6 -7.702 -4.535 1.576 1.00 72.12 N ATOM 0 H LYS A 6 -4.611 -7.600 1.868 1.00 4.53 H new ATOM 0 HA LYS A 6 -4.550 -9.936 3.054 1.00 23.24 H new ATOM 0 HB2 LYS A 6 -7.204 -9.691 3.153 1.00 52.40 H new ATOM 0 HB3 LYS A 6 -6.142 -8.570 3.982 1.00 52.40 H new ATOM 0 HG2 LYS A 6 -6.799 -7.856 1.169 1.00 23.41 H new ATOM 0 HG3 LYS A 6 -8.147 -7.824 2.289 1.00 23.41 H new ATOM 0 HD2 LYS A 6 -6.187 -6.554 3.762 1.00 23.25 H new ATOM 0 HD3 LYS A 6 -5.773 -6.054 2.134 1.00 23.25 H new ATOM 0 HE2 LYS A 6 -8.672 -5.927 2.844 1.00 62.41 H new ATOM 0 HE3 LYS A 6 -7.629 -4.792 3.677 1.00 62.41 H new ATOM 0 HZ1 LYS A 6 -8.486 -3.854 1.631 1.00 72.12 H new ATOM 0 HZ2 LYS A 6 -6.799 -4.020 1.530 1.00 72.12 H new ATOM 0 HZ3 LYS A 6 -7.810 -5.120 0.723 1.00 72.12 H new ATOM 104 N ARG A 7 -6.436 -10.400 0.369 1.00 1.41 N ATOM 105 CA ARG A 7 -6.933 -11.418 -0.548 1.00 32.22 C ATOM 106 C ARG A 7 -5.805 -11.961 -1.420 1.00 74.45 C ATOM 107 O ARG A 7 -5.271 -13.040 -1.163 1.00 60.31 O ATOM 108 CB ARG A 7 -8.043 -10.843 -1.430 1.00 1.23 C ATOM 109 CG ARG A 7 -9.425 -10.932 -0.805 1.00 35.03 C ATOM 110 CD ARG A 7 -10.209 -9.643 -0.999 1.00 60.31 C ATOM 111 NE ARG A 7 -10.274 -9.249 -2.404 1.00 11.12 N ATOM 112 CZ ARG A 7 -10.916 -8.169 -2.835 1.00 12.01 C ATOM 113 NH1 ARG A 7 -11.545 -7.380 -1.975 1.00 5.34 N ATOM 114 NH2 ARG A 7 -10.930 -7.876 -4.129 1.00 73.41 N ATOM 0 H ARG A 7 -6.709 -9.447 0.129 1.00 1.41 H new ATOM 0 HA ARG A 7 -7.338 -12.238 0.044 1.00 32.22 H new ATOM 0 HB2 ARG A 7 -7.818 -9.799 -1.647 1.00 1.23 H new ATOM 0 HB3 ARG A 7 -8.050 -11.373 -2.383 1.00 1.23 H new ATOM 0 HG2 ARG A 7 -9.973 -11.763 -1.249 1.00 35.03 H new ATOM 0 HG3 ARG A 7 -9.331 -11.145 0.260 1.00 35.03 H new ATOM 0 HD2 ARG A 7 -11.220 -9.771 -0.611 1.00 60.31 H new ATOM 0 HD3 ARG A 7 -9.744 -8.845 -0.420 1.00 60.31 H new ATOM 0 HE ARG A 7 -9.801 -9.835 -3.092 1.00 11.12 H new ATOM 0 HH11 ARG A 7 -11.537 -7.602 -0.979 1.00 5.34 H new ATOM 0 HH12 ARG A 7 -12.037 -6.551 -2.309 1.00 5.34 H new ATOM 0 HH21 ARG A 7 -10.447 -8.480 -4.794 1.00 73.41 H new ATOM 0 HH22 ARG A 7 -11.423 -7.046 -4.459 1.00 73.41 H new ATOM 128 N LYS A 8 -5.448 -11.207 -2.454 1.00 55.23 N ATOM 129 CA LYS A 8 -4.384 -11.611 -3.365 1.00 52.45 C ATOM 130 C LYS A 8 -3.014 -11.285 -2.780 1.00 21.43 C ATOM 131 O LYS A 8 -2.712 -10.128 -2.487 1.00 54.30 O ATOM 132 CB LYS A 8 -4.551 -10.914 -4.718 1.00 1.22 C ATOM 133 CG LYS A 8 -4.770 -9.415 -4.607 1.00 2.12 C ATOM 134 CD LYS A 8 -4.190 -8.677 -5.802 1.00 2.34 C ATOM 135 CE LYS A 8 -2.674 -8.586 -5.719 1.00 23.35 C ATOM 136 NZ LYS A 8 -2.181 -7.218 -6.037 1.00 54.54 N ATOM 0 H LYS A 8 -5.881 -10.312 -2.682 1.00 55.23 H new ATOM 0 HA LYS A 8 -4.452 -12.690 -3.507 1.00 52.45 H new ATOM 0 HB2 LYS A 8 -3.665 -11.099 -5.325 1.00 1.22 H new ATOM 0 HB3 LYS A 8 -5.396 -11.358 -5.244 1.00 1.22 H new ATOM 0 HG2 LYS A 8 -5.837 -9.207 -4.533 1.00 2.12 H new ATOM 0 HG3 LYS A 8 -4.309 -9.046 -3.691 1.00 2.12 H new ATOM 0 HD2 LYS A 8 -4.475 -9.190 -6.721 1.00 2.34 H new ATOM 0 HD3 LYS A 8 -4.614 -7.674 -5.852 1.00 2.34 H new ATOM 0 HE2 LYS A 8 -2.348 -8.865 -4.717 1.00 23.35 H new ATOM 0 HE3 LYS A 8 -2.229 -9.302 -6.410 1.00 23.35 H new ATOM 0 HZ1 LYS A 8 -1.227 -7.279 -6.446 1.00 54.54 H new ATOM 0 HZ2 LYS A 8 -2.823 -6.768 -6.721 1.00 54.54 H new ATOM 0 HZ3 LYS A 8 -2.148 -6.650 -5.167 1.00 54.54 H new ATOM 150 N CYS A 9 -2.188 -12.313 -2.613 1.00 13.53 N ATOM 151 CA CYS A 9 -0.849 -12.135 -2.062 1.00 71.34 C ATOM 152 C CYS A 9 0.214 -12.530 -3.082 1.00 23.00 C ATOM 153 O CYS A 9 0.819 -13.600 -3.003 1.00 55.10 O ATOM 154 CB CYS A 9 -0.685 -12.966 -0.789 1.00 3.44 C ATOM 155 SG CYS A 9 -1.208 -14.688 -0.957 1.00 60.14 S ATOM 0 H CYS A 9 -2.422 -13.277 -2.851 1.00 13.53 H new ATOM 0 HA CYS A 9 -0.719 -11.081 -1.818 1.00 71.34 H new ATOM 0 HB2 CYS A 9 0.362 -12.944 -0.486 1.00 3.44 H new ATOM 0 HB3 CYS A 9 -1.259 -12.500 0.012 1.00 3.44 H new ATOM 0 HG CYS A 9 -0.578 -15.238 -1.953 1.00 60.14 H new ATOM 161 N PRO A 10 0.449 -11.648 -4.065 1.00 13.44 N ATOM 162 CA PRO A 10 1.439 -11.882 -5.120 1.00 32.32 C ATOM 163 C PRO A 10 2.870 -11.827 -4.595 1.00 55.51 C ATOM 164 O PRO A 10 3.689 -12.693 -4.903 1.00 33.43 O ATOM 165 CB PRO A 10 1.185 -10.738 -6.105 1.00 25.33 C ATOM 166 CG PRO A 10 0.574 -9.658 -5.281 1.00 43.32 C ATOM 167 CD PRO A 10 -0.234 -10.352 -4.221 1.00 34.43 C ATOM 0 HA PRO A 10 1.337 -12.873 -5.562 1.00 32.32 H new ATOM 0 HB2 PRO A 10 2.112 -10.404 -6.571 1.00 25.33 H new ATOM 0 HB3 PRO A 10 0.518 -11.048 -6.909 1.00 25.33 H new ATOM 0 HG2 PRO A 10 1.342 -9.026 -4.835 1.00 43.32 H new ATOM 0 HG3 PRO A 10 -0.056 -9.011 -5.891 1.00 43.32 H new ATOM 0 HD2 PRO A 10 -0.243 -9.788 -3.289 1.00 34.43 H new ATOM 0 HD3 PRO A 10 -1.273 -10.479 -4.526 1.00 34.43 H new ATOM 175 N LEU A 11 3.164 -10.803 -3.802 1.00 1.33 N ATOM 176 CA LEU A 11 4.497 -10.634 -3.233 1.00 70.12 C ATOM 177 C LEU A 11 4.465 -10.786 -1.716 1.00 20.32 C ATOM 178 O LEU A 11 4.832 -11.832 -1.178 1.00 52.53 O ATOM 179 CB LEU A 11 5.063 -9.263 -3.608 1.00 21.32 C ATOM 180 CG LEU A 11 4.164 -8.379 -4.473 1.00 31.42 C ATOM 181 CD1 LEU A 11 4.641 -6.936 -4.437 1.00 13.33 C ATOM 182 CD2 LEU A 11 4.127 -8.895 -5.904 1.00 32.10 C ATOM 0 H LEU A 11 2.498 -10.077 -3.538 1.00 1.33 H new ATOM 0 HA LEU A 11 5.142 -11.411 -3.644 1.00 70.12 H new ATOM 0 HB2 LEU A 11 5.293 -8.724 -2.689 1.00 21.32 H new ATOM 0 HB3 LEU A 11 6.006 -9.413 -4.134 1.00 21.32 H new ATOM 0 HG LEU A 11 3.153 -8.416 -4.068 1.00 31.42 H new ATOM 0 HD11 LEU A 11 3.989 -6.322 -5.058 1.00 13.33 H new ATOM 0 HD12 LEU A 11 4.615 -6.570 -3.411 1.00 13.33 H new ATOM 0 HD13 LEU A 11 5.661 -6.881 -4.816 1.00 13.33 H new ATOM 0 HD21 LEU A 11 3.482 -8.254 -6.505 1.00 32.10 H new ATOM 0 HD22 LEU A 11 5.135 -8.888 -6.319 1.00 32.10 H new ATOM 0 HD23 LEU A 11 3.737 -9.913 -5.914 1.00 32.10 H new ATOM 194 N PHE A 12 4.022 -9.738 -1.030 1.00 40.43 N ATOM 195 CA PHE A 12 3.941 -9.755 0.426 1.00 54.24 C ATOM 196 C PHE A 12 2.515 -9.477 0.894 1.00 62.21 C ATOM 197 O PHE A 12 2.137 -8.329 1.121 1.00 43.40 O ATOM 198 CB PHE A 12 4.896 -8.720 1.023 1.00 25.33 C ATOM 199 CG PHE A 12 5.418 -7.735 0.017 1.00 2.43 C ATOM 200 CD1 PHE A 12 4.713 -6.577 -0.269 1.00 35.05 C ATOM 201 CD2 PHE A 12 6.614 -7.966 -0.643 1.00 3.21 C ATOM 202 CE1 PHE A 12 5.190 -5.668 -1.193 1.00 50.45 C ATOM 203 CE2 PHE A 12 7.097 -7.060 -1.568 1.00 51.14 C ATOM 204 CZ PHE A 12 6.383 -5.910 -1.845 1.00 24.11 C ATOM 0 H PHE A 12 3.713 -8.866 -1.459 1.00 40.43 H new ATOM 0 HA PHE A 12 4.231 -10.748 0.770 1.00 54.24 H new ATOM 0 HB2 PHE A 12 4.382 -8.178 1.817 1.00 25.33 H new ATOM 0 HB3 PHE A 12 5.738 -9.237 1.484 1.00 25.33 H new ATOM 0 HD1 PHE A 12 3.779 -6.383 0.237 1.00 35.05 H new ATOM 0 HD2 PHE A 12 7.175 -8.864 -0.432 1.00 3.21 H new ATOM 0 HE1 PHE A 12 4.631 -4.769 -1.405 1.00 50.45 H new ATOM 0 HE2 PHE A 12 8.032 -7.251 -2.074 1.00 51.14 H new ATOM 0 HZ PHE A 12 6.757 -5.202 -2.570 1.00 24.11 H new ATOM 214 N GLY A 13 1.728 -10.539 1.036 1.00 74.13 N ATOM 215 CA GLY A 13 0.353 -10.390 1.475 1.00 14.52 C ATOM 216 C GLY A 13 0.221 -10.408 2.985 1.00 4.52 C ATOM 217 O GLY A 13 -0.842 -10.107 3.527 1.00 33.05 O ATOM 0 H GLY A 13 2.018 -11.500 0.855 1.00 74.13 H new ATOM 0 HA2 GLY A 13 -0.049 -9.453 1.089 1.00 14.52 H new ATOM 0 HA3 GLY A 13 -0.250 -11.193 1.051 1.00 14.52 H new ATOM 221 N LYS A 14 1.305 -10.762 3.667 1.00 31.54 N ATOM 222 CA LYS A 14 1.308 -10.820 5.124 1.00 13.44 C ATOM 223 C LYS A 14 1.485 -9.428 5.723 1.00 2.11 C ATOM 224 O LYS A 14 0.844 -9.082 6.714 1.00 10.43 O ATOM 225 CB LYS A 14 2.423 -11.744 5.617 1.00 63.21 C ATOM 226 CG LYS A 14 3.804 -11.349 5.122 1.00 73.34 C ATOM 227 CD LYS A 14 4.615 -12.564 4.703 1.00 33.20 C ATOM 228 CE LYS A 14 6.049 -12.188 4.367 1.00 45.33 C ATOM 229 NZ LYS A 14 6.932 -13.384 4.283 1.00 31.31 N ATOM 0 H LYS A 14 2.193 -11.013 3.234 1.00 31.54 H new ATOM 0 HA LYS A 14 0.346 -11.217 5.448 1.00 13.44 H new ATOM 0 HB2 LYS A 14 2.424 -11.748 6.707 1.00 63.21 H new ATOM 0 HB3 LYS A 14 2.208 -12.763 5.294 1.00 63.21 H new ATOM 0 HG2 LYS A 14 3.707 -10.666 4.278 1.00 73.34 H new ATOM 0 HG3 LYS A 14 4.333 -10.811 5.908 1.00 73.34 H new ATOM 0 HD2 LYS A 14 4.610 -13.301 5.506 1.00 33.20 H new ATOM 0 HD3 LYS A 14 4.148 -13.033 3.837 1.00 33.20 H new ATOM 0 HE2 LYS A 14 6.071 -11.653 3.417 1.00 45.33 H new ATOM 0 HE3 LYS A 14 6.433 -11.506 5.126 1.00 45.33 H new ATOM 0 HZ1 LYS A 14 7.901 -13.085 4.052 1.00 31.31 H new ATOM 0 HZ2 LYS A 14 6.932 -13.881 5.197 1.00 31.31 H new ATOM 0 HZ3 LYS A 14 6.581 -14.023 3.541 1.00 31.31 H new