USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 124 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 3.644 -1.882 -0.296 1.00 13.33 N ATOM 18 CA ALA A 2 4.699 -2.870 -0.114 1.00 64.23 C ATOM 19 C ALA A 2 4.397 -4.146 -0.893 1.00 33.03 C ATOM 20 O ALA A 2 4.053 -5.174 -0.309 1.00 3.14 O ATOM 21 CB ALA A 2 4.882 -3.182 1.364 1.00 61.03 C ATOM 0 HA ALA A 2 5.627 -2.450 -0.502 1.00 64.23 H new ATOM 0 HB1 ALA A 2 5.673 -3.922 1.484 1.00 61.03 H new ATOM 0 HB2 ALA A 2 5.153 -2.271 1.897 1.00 61.03 H new ATOM 0 HB3 ALA A 2 3.951 -3.577 1.770 1.00 61.03 H new ATOM 27 N ARG A 3 4.525 -4.073 -2.213 1.00 44.44 N ATOM 28 CA ARG A 3 4.263 -5.222 -3.072 1.00 5.44 C ATOM 29 C ARG A 3 5.537 -6.030 -3.302 1.00 1.30 C ATOM 30 O ARG A 3 5.491 -7.147 -3.814 1.00 23.41 O ATOM 31 CB ARG A 3 3.688 -4.763 -4.413 1.00 3.32 C ATOM 32 CG ARG A 3 3.439 -5.900 -5.390 1.00 25.01 C ATOM 33 CD ARG A 3 2.622 -7.013 -4.753 1.00 54.31 C ATOM 34 NE ARG A 3 1.703 -7.630 -5.705 1.00 73.44 N ATOM 35 CZ ARG A 3 0.810 -8.555 -5.371 1.00 32.30 C ATOM 36 NH1 ARG A 3 0.716 -8.967 -4.114 1.00 53.21 N ATOM 37 NH2 ARG A 3 0.008 -9.070 -6.295 1.00 23.14 N ATOM 0 H ARG A 3 4.809 -3.230 -2.712 1.00 44.44 H new ATOM 0 HA ARG A 3 3.534 -5.859 -2.572 1.00 5.44 H new ATOM 0 HB2 ARG A 3 2.751 -4.236 -4.235 1.00 3.32 H new ATOM 0 HB3 ARG A 3 4.374 -4.048 -4.867 1.00 3.32 H new ATOM 0 HG2 ARG A 3 2.916 -5.519 -6.267 1.00 25.01 H new ATOM 0 HG3 ARG A 3 4.392 -6.299 -5.736 1.00 25.01 H new ATOM 0 HD2 ARG A 3 3.294 -7.773 -4.353 1.00 54.31 H new ATOM 0 HD3 ARG A 3 2.057 -6.612 -3.911 1.00 54.31 H new ATOM 0 HE ARG A 3 1.749 -7.335 -6.680 1.00 73.44 H new ATOM 0 HH11 ARG A 3 1.330 -8.573 -3.401 1.00 53.21 H new ATOM 0 HH12 ARG A 3 0.029 -9.677 -3.860 1.00 53.21 H new ATOM 0 HH21 ARG A 3 0.077 -8.756 -7.263 1.00 23.14 H new ATOM 0 HH22 ARG A 3 -0.677 -9.780 -6.037 1.00 23.14 H new ATOM 51 N GLY A 4 6.674 -5.455 -2.920 1.00 71.03 N ATOM 52 CA GLY A 4 7.944 -6.135 -3.094 1.00 71.40 C ATOM 53 C GLY A 4 8.007 -7.448 -2.338 1.00 54.12 C ATOM 54 O GLY A 4 8.910 -8.255 -2.557 1.00 3.35 O ATOM 0 H GLY A 4 6.738 -4.531 -2.493 1.00 71.03 H new ATOM 0 HA2 GLY A 4 8.110 -6.322 -4.155 1.00 71.40 H new ATOM 0 HA3 GLY A 4 8.750 -5.485 -2.755 1.00 71.40 H new ATOM 58 N TRP A 5 7.046 -7.661 -1.446 1.00 70.45 N ATOM 59 CA TRP A 5 6.997 -8.885 -0.654 1.00 60.02 C ATOM 60 C TRP A 5 6.662 -10.087 -1.530 1.00 24.51 C ATOM 61 O TRP A 5 7.197 -11.179 -1.334 1.00 63.01 O ATOM 62 CB TRP A 5 5.964 -8.751 0.466 1.00 40.12 C ATOM 63 CG TRP A 5 4.548 -8.820 -0.021 1.00 1.32 C ATOM 64 CD1 TRP A 5 3.939 -7.964 -0.893 1.00 53.41 C ATOM 65 CD2 TRP A 5 3.565 -9.796 0.339 1.00 32.11 C ATOM 66 NE1 TRP A 5 2.636 -8.349 -1.097 1.00 73.12 N ATOM 67 CE2 TRP A 5 2.382 -9.471 -0.353 1.00 71.04 C ATOM 68 CE3 TRP A 5 3.569 -10.914 1.177 1.00 72.40 C ATOM 69 CZ2 TRP A 5 1.217 -10.224 -0.231 1.00 42.00 C ATOM 70 CZ3 TRP A 5 2.412 -11.660 1.298 1.00 71.53 C ATOM 71 CH2 TRP A 5 1.250 -11.313 0.596 1.00 35.53 C ATOM 0 H TRP A 5 6.291 -7.003 -1.253 1.00 70.45 H new ATOM 0 HA TRP A 5 7.982 -9.043 -0.214 1.00 60.02 H new ATOM 0 HB2 TRP A 5 6.128 -9.542 1.198 1.00 40.12 H new ATOM 0 HB3 TRP A 5 6.118 -7.803 0.981 1.00 40.12 H new ATOM 0 HD1 TRP A 5 4.412 -7.110 -1.355 1.00 53.41 H new ATOM 0 HE1 TRP A 5 1.966 -7.876 -1.704 1.00 73.12 H new ATOM 0 HE3 TRP A 5 4.460 -11.190 1.721 1.00 72.40 H new ATOM 0 HZ2 TRP A 5 0.320 -9.958 -0.770 1.00 42.00 H new ATOM 0 HZ3 TRP A 5 2.403 -12.525 1.945 1.00 71.53 H new ATOM 0 HH2 TRP A 5 0.362 -11.918 0.710 1.00 35.53 H new ATOM 82 N LYS A 6 5.775 -9.881 -2.497 1.00 34.13 N ATOM 83 CA LYS A 6 5.369 -10.948 -3.404 1.00 42.23 C ATOM 84 C LYS A 6 6.483 -11.271 -4.396 1.00 34.25 C ATOM 85 O LYS A 6 6.502 -12.348 -4.992 1.00 31.11 O ATOM 86 CB LYS A 6 4.100 -10.548 -4.160 1.00 13.14 C ATOM 87 CG LYS A 6 3.797 -11.437 -5.353 1.00 54.12 C ATOM 88 CD LYS A 6 4.388 -10.872 -6.634 1.00 1.02 C ATOM 89 CE LYS A 6 3.304 -10.525 -7.643 1.00 0.13 C ATOM 90 NZ LYS A 6 3.849 -9.768 -8.804 1.00 13.14 N ATOM 0 H LYS A 6 5.323 -8.984 -2.673 1.00 34.13 H new ATOM 0 HA LYS A 6 5.165 -11.838 -2.809 1.00 42.23 H new ATOM 0 HB2 LYS A 6 3.254 -10.575 -3.473 1.00 13.14 H new ATOM 0 HB3 LYS A 6 4.200 -9.518 -4.501 1.00 13.14 H new ATOM 0 HG2 LYS A 6 4.198 -12.435 -5.175 1.00 54.12 H new ATOM 0 HG3 LYS A 6 2.718 -11.542 -5.465 1.00 54.12 H new ATOM 0 HD2 LYS A 6 4.971 -9.980 -6.404 1.00 1.02 H new ATOM 0 HD3 LYS A 6 5.074 -11.598 -7.071 1.00 1.02 H new ATOM 0 HE2 LYS A 6 2.830 -11.441 -7.997 1.00 0.13 H new ATOM 0 HE3 LYS A 6 2.529 -9.933 -7.155 1.00 0.13 H new ATOM 0 HZ1 LYS A 6 3.079 -9.550 -9.469 1.00 13.14 H new ATOM 0 HZ2 LYS A 6 4.279 -8.882 -8.470 1.00 13.14 H new ATOM 0 HZ3 LYS A 6 4.570 -10.342 -9.285 1.00 13.14 H new ATOM 104 N ARG A 7 7.408 -10.333 -4.565 1.00 65.12 N ATOM 105 CA ARG A 7 8.525 -10.519 -5.484 1.00 21.10 C ATOM 106 C ARG A 7 9.411 -11.678 -5.035 1.00 41.44 C ATOM 107 O ARG A 7 9.282 -12.799 -5.527 1.00 32.01 O ATOM 108 CB ARG A 7 9.354 -9.237 -5.579 1.00 53.34 C ATOM 109 CG ARG A 7 8.931 -8.321 -6.717 1.00 35.34 C ATOM 110 CD ARG A 7 8.968 -9.042 -8.055 1.00 41.12 C ATOM 111 NE ARG A 7 9.422 -8.169 -9.134 1.00 41.23 N ATOM 112 CZ ARG A 7 9.475 -8.541 -10.408 1.00 73.42 C ATOM 113 NH1 ARG A 7 9.103 -9.764 -10.761 1.00 20.34 N ATOM 114 NH2 ARG A 7 9.899 -7.690 -11.333 1.00 4.42 N ATOM 0 H ARG A 7 7.407 -9.437 -4.078 1.00 65.12 H new ATOM 0 HA ARG A 7 8.118 -10.754 -6.468 1.00 21.10 H new ATOM 0 HB2 ARG A 7 9.276 -8.693 -4.638 1.00 53.34 H new ATOM 0 HB3 ARG A 7 10.404 -9.502 -5.708 1.00 53.34 H new ATOM 0 HG2 ARG A 7 7.924 -7.949 -6.531 1.00 35.34 H new ATOM 0 HG3 ARG A 7 9.590 -7.453 -6.751 1.00 35.34 H new ATOM 0 HD2 ARG A 7 9.630 -9.905 -7.984 1.00 41.12 H new ATOM 0 HD3 ARG A 7 7.974 -9.422 -8.290 1.00 41.12 H new ATOM 0 HE ARG A 7 9.715 -7.221 -8.896 1.00 41.23 H new ATOM 0 HH11 ARG A 7 8.775 -10.422 -10.053 1.00 20.34 H new ATOM 0 HH12 ARG A 7 9.145 -10.047 -11.740 1.00 20.34 H new ATOM 0 HH21 ARG A 7 10.185 -6.748 -11.066 1.00 4.42 H new ATOM 0 HH22 ARG A 7 9.939 -7.978 -12.311 1.00 4.42 H new ATOM 128 N LYS A 8 10.312 -11.399 -4.099 1.00 53.22 N ATOM 129 CA LYS A 8 11.219 -12.416 -3.583 1.00 24.33 C ATOM 130 C LYS A 8 10.697 -12.996 -2.272 1.00 63.52 C ATOM 131 O LYS A 8 10.144 -14.097 -2.246 1.00 41.52 O ATOM 132 CB LYS A 8 12.615 -11.824 -3.371 1.00 34.42 C ATOM 133 CG LYS A 8 12.607 -10.328 -3.111 1.00 4.11 C ATOM 134 CD LYS A 8 12.637 -9.537 -4.408 1.00 4.42 C ATOM 135 CE LYS A 8 13.993 -8.884 -4.631 1.00 61.45 C ATOM 136 NZ LYS A 8 14.858 -9.697 -5.532 1.00 13.34 N ATOM 0 H LYS A 8 10.433 -10.476 -3.682 1.00 53.22 H new ATOM 0 HA LYS A 8 11.279 -13.219 -4.317 1.00 24.33 H new ATOM 0 HB2 LYS A 8 13.091 -12.328 -2.530 1.00 34.42 H new ATOM 0 HB3 LYS A 8 13.225 -12.028 -4.251 1.00 34.42 H new ATOM 0 HG2 LYS A 8 11.717 -10.061 -2.542 1.00 4.11 H new ATOM 0 HG3 LYS A 8 13.469 -10.059 -2.500 1.00 4.11 H new ATOM 0 HD2 LYS A 8 12.408 -10.198 -5.244 1.00 4.42 H new ATOM 0 HD3 LYS A 8 11.862 -8.771 -4.386 1.00 4.42 H new ATOM 0 HE2 LYS A 8 13.852 -7.892 -5.060 1.00 61.45 H new ATOM 0 HE3 LYS A 8 14.493 -8.748 -3.672 1.00 61.45 H new ATOM 0 HZ1 LYS A 8 15.773 -9.219 -5.659 1.00 13.34 H new ATOM 0 HZ2 LYS A 8 15.013 -10.635 -5.111 1.00 13.34 H new ATOM 0 HZ3 LYS A 8 14.392 -9.805 -6.456 1.00 13.34 H new ATOM 150 N CYS A 9 10.875 -12.250 -1.188 1.00 24.22 N ATOM 151 CA CYS A 9 10.421 -12.691 0.127 1.00 43.35 C ATOM 152 C CYS A 9 9.166 -11.935 0.549 1.00 12.14 C ATOM 153 O CYS A 9 9.097 -10.708 0.479 1.00 0.43 O ATOM 154 CB CYS A 9 11.526 -12.490 1.165 1.00 42.44 C ATOM 155 SG CYS A 9 13.131 -13.163 0.675 1.00 71.55 S ATOM 0 H CYS A 9 11.330 -11.337 -1.193 1.00 24.22 H new ATOM 0 HA CYS A 9 10.181 -13.752 0.065 1.00 43.35 H new ATOM 0 HB2 CYS A 9 11.636 -11.423 1.361 1.00 42.44 H new ATOM 0 HB3 CYS A 9 11.219 -12.956 2.101 1.00 42.44 H new ATOM 0 HG CYS A 9 14.000 -12.942 1.616 1.00 71.55 H new ATOM 161 N PRO A 10 8.147 -12.683 0.998 1.00 61.52 N ATOM 162 CA PRO A 10 6.875 -12.105 1.440 1.00 74.43 C ATOM 163 C PRO A 10 7.012 -11.334 2.748 1.00 54.53 C ATOM 164 O PRO A 10 6.080 -10.654 3.180 1.00 34.01 O ATOM 165 CB PRO A 10 5.977 -13.330 1.633 1.00 32.01 C ATOM 166 CG PRO A 10 6.919 -14.452 1.904 1.00 2.41 C ATOM 167 CD PRO A 10 8.159 -14.152 1.108 1.00 4.24 C ATOM 0 HA PRO A 10 6.485 -11.382 0.724 1.00 74.43 H new ATOM 0 HB2 PRO A 10 5.284 -13.186 2.462 1.00 32.01 H new ATOM 0 HB3 PRO A 10 5.376 -13.524 0.745 1.00 32.01 H new ATOM 0 HG2 PRO A 10 7.146 -14.523 2.968 1.00 2.41 H new ATOM 0 HG3 PRO A 10 6.485 -15.407 1.606 1.00 2.41 H new ATOM 0 HD2 PRO A 10 9.057 -14.510 1.612 1.00 4.24 H new ATOM 0 HD3 PRO A 10 8.133 -14.629 0.128 1.00 4.24 H new ATOM 175 N LEU A 11 8.178 -11.442 3.373 1.00 4.25 N ATOM 176 CA LEU A 11 8.438 -10.753 4.633 1.00 12.00 C ATOM 177 C LEU A 11 8.615 -9.255 4.408 1.00 54.30 C ATOM 178 O LEU A 11 8.746 -8.485 5.360 1.00 51.45 O ATOM 179 CB LEU A 11 9.685 -11.330 5.305 1.00 11.02 C ATOM 180 CG LEU A 11 10.967 -11.308 4.473 1.00 42.44 C ATOM 181 CD1 LEU A 11 11.729 -10.011 4.700 1.00 55.23 C ATOM 182 CD2 LEU A 11 11.842 -12.507 4.808 1.00 75.25 C ATOM 0 H LEU A 11 8.959 -12.000 3.029 1.00 4.25 H new ATOM 0 HA LEU A 11 7.578 -10.905 5.285 1.00 12.00 H new ATOM 0 HB2 LEU A 11 9.865 -10.777 6.227 1.00 11.02 H new ATOM 0 HB3 LEU A 11 9.477 -12.362 5.587 1.00 11.02 H new ATOM 0 HG LEU A 11 10.694 -11.366 3.419 1.00 42.44 H new ATOM 0 HD11 LEU A 11 12.639 -10.014 4.099 1.00 55.23 H new ATOM 0 HD12 LEU A 11 11.104 -9.166 4.409 1.00 55.23 H new ATOM 0 HD13 LEU A 11 11.991 -9.922 5.754 1.00 55.23 H new ATOM 0 HD21 LEU A 11 12.750 -12.474 4.206 1.00 75.25 H new ATOM 0 HD22 LEU A 11 12.106 -12.480 5.865 1.00 75.25 H new ATOM 0 HD23 LEU A 11 11.297 -13.426 4.593 1.00 75.25 H new ATOM 194 N PHE A 12 8.615 -8.848 3.143 1.00 51.31 N ATOM 195 CA PHE A 12 8.774 -7.441 2.792 1.00 21.15 C ATOM 196 C PHE A 12 7.427 -6.724 2.795 1.00 61.34 C ATOM 197 O PHE A 12 7.117 -5.960 1.882 1.00 73.23 O ATOM 198 CB PHE A 12 9.434 -7.308 1.418 1.00 15.52 C ATOM 199 CG PHE A 12 10.473 -6.225 1.355 1.00 62.41 C ATOM 200 CD1 PHE A 12 11.526 -6.204 2.256 1.00 71.43 C ATOM 201 CD2 PHE A 12 10.398 -5.230 0.394 1.00 3.34 C ATOM 202 CE1 PHE A 12 12.483 -5.209 2.200 1.00 64.30 C ATOM 203 CE2 PHE A 12 11.353 -4.232 0.334 1.00 63.24 C ATOM 204 CZ PHE A 12 12.398 -4.223 1.237 1.00 12.21 C ATOM 0 H PHE A 12 8.507 -9.472 2.344 1.00 51.31 H new ATOM 0 HA PHE A 12 9.414 -6.975 3.541 1.00 21.15 H new ATOM 0 HB2 PHE A 12 9.895 -8.259 1.152 1.00 15.52 H new ATOM 0 HB3 PHE A 12 8.665 -7.107 0.672 1.00 15.52 H new ATOM 0 HD1 PHE A 12 11.599 -6.974 3.010 1.00 71.43 H new ATOM 0 HD2 PHE A 12 9.584 -5.234 -0.316 1.00 3.34 H new ATOM 0 HE1 PHE A 12 13.297 -5.202 2.909 1.00 64.30 H new ATOM 0 HE2 PHE A 12 11.282 -3.460 -0.418 1.00 63.24 H new ATOM 0 HZ PHE A 12 13.147 -3.446 1.190 1.00 12.21 H new ATOM 214 N GLY A 13 6.630 -6.978 3.828 1.00 10.33 N ATOM 215 CA GLY A 13 5.325 -6.350 3.930 1.00 25.24 C ATOM 216 C GLY A 13 5.410 -4.907 4.386 1.00 24.02 C ATOM 217 O GLY A 13 4.440 -4.157 4.283 1.00 54.13 O ATOM 0 H GLY A 13 6.864 -7.607 4.596 1.00 10.33 H new ATOM 0 HA2 GLY A 13 4.828 -6.393 2.961 1.00 25.24 H new ATOM 0 HA3 GLY A 13 4.708 -6.913 4.630 1.00 25.24 H new ATOM 221 N LYS A 14 6.574 -4.516 4.894 1.00 23.21 N ATOM 222 CA LYS A 14 6.784 -3.153 5.369 1.00 73.55 C ATOM 223 C LYS A 14 7.757 -2.406 4.463 1.00 4.23 C ATOM 224 O LYS A 14 7.677 -1.186 4.322 1.00 63.30 O ATOM 225 CB LYS A 14 7.313 -3.167 6.804 1.00 24.02 C ATOM 226 CG LYS A 14 8.488 -4.108 7.010 1.00 34.15 C ATOM 227 CD LYS A 14 8.058 -5.394 7.697 1.00 10.32 C ATOM 228 CE LYS A 14 7.710 -5.155 9.159 1.00 72.55 C ATOM 229 NZ LYS A 14 8.683 -5.812 10.075 1.00 42.23 N ATOM 0 H LYS A 14 7.387 -5.124 4.987 1.00 23.21 H new ATOM 0 HA LYS A 14 5.825 -2.635 5.348 1.00 73.55 H new ATOM 0 HB2 LYS A 14 7.614 -2.157 7.081 1.00 24.02 H new ATOM 0 HB3 LYS A 14 6.505 -3.455 7.477 1.00 24.02 H new ATOM 0 HG2 LYS A 14 8.941 -4.343 6.047 1.00 34.15 H new ATOM 0 HG3 LYS A 14 9.252 -3.612 7.609 1.00 34.15 H new ATOM 0 HD2 LYS A 14 7.195 -5.813 7.180 1.00 10.32 H new ATOM 0 HD3 LYS A 14 8.859 -6.130 7.628 1.00 10.32 H new ATOM 0 HE2 LYS A 14 7.691 -4.083 9.357 1.00 72.55 H new ATOM 0 HE3 LYS A 14 6.708 -5.534 9.361 1.00 72.55 H new ATOM 0 HZ1 LYS A 14 8.411 -5.626 11.061 1.00 42.23 H new ATOM 0 HZ2 LYS A 14 8.683 -6.838 9.904 1.00 42.23 H new ATOM 0 HZ3 LYS A 14 9.635 -5.432 9.901 1.00 42.23 H new ATOM 243 N GLY A 15 8.677 -3.146 3.851 1.00 74.04 N ATOM 244 CA GLY A 15 9.651 -2.536 2.966 1.00 44.34 C ATOM 245 C GLY A 15 9.007 -1.667 1.904 1.00 73.13 C ATOM 246 O GLY A 15 8.818 -0.468 2.103 1.00 2.20 O ATOM 0 H GLY A 15 8.765 -4.157 3.953 1.00 74.04 H new ATOM 0 HA2 GLY A 15 10.343 -1.933 3.554 1.00 44.34 H new ATOM 0 HA3 GLY A 15 10.239 -3.317 2.484 1.00 44.34 H new ATOM 250 N GLY A 16 8.669 -2.274 0.770 1.00 54.22 N ATOM 251 CA GLY A 16 8.047 -1.532 -0.312 1.00 32.15 C ATOM 252 C GLY A 16 9.016 -0.595 -1.004 1.00 10.41 C ATOM 253 O GLY A 16 9.575 0.305 -0.376 1.00 64.44 O ATOM 0 H GLY A 16 8.815 -3.266 0.581 1.00 54.22 H new ATOM 0 HA2 GLY A 16 7.640 -2.232 -1.041 1.00 32.15 H new ATOM 0 HA3 GLY A 16 7.208 -0.957 0.081 1.00 32.15 H new