USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 170:sc= 0.192 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.779 -1.139 2.820 1.00 43.24 N ATOM 2 CA CYS A 1 0.163 -0.046 2.604 1.00 13.21 C ATOM 3 C CYS A 1 1.533 -0.387 3.182 1.00 71.34 C ATOM 4 O CYS A 1 1.693 -0.524 4.394 1.00 0.54 O ATOM 5 CB CYS A 1 -0.365 1.243 3.240 1.00 21.14 C ATOM 6 SG CYS A 1 0.325 2.765 2.515 1.00 43.40 S ATOM 0 H3 CYS A 1 -1.704 -0.884 2.419 1.00 43.24 H new ATOM 0 HA CYS A 1 0.268 0.103 1.529 1.00 13.21 H new ATOM 0 HB2 CYS A 1 -1.450 1.266 3.142 1.00 21.14 H new ATOM 0 HB3 CYS A 1 -0.142 1.227 4.307 1.00 21.14 H new ATOM 10 N THR A 2 2.522 -0.523 2.303 1.00 74.10 N ATOM 11 CA THR A 2 3.878 -0.848 2.723 1.00 22.14 C ATOM 12 C THR A 2 4.819 0.330 2.506 1.00 44.43 C ATOM 13 O THR A 2 4.532 1.230 1.716 1.00 11.15 O ATOM 14 CB THR A 2 4.425 -2.073 1.964 1.00 41.22 C ATOM 15 OG1 THR A 2 4.158 -1.938 0.563 1.00 71.45 O ATOM 16 CG2 THR A 2 3.795 -3.356 2.482 1.00 11.13 C ATOM 0 H THR A 2 2.408 -0.413 1.295 1.00 74.10 H new ATOM 0 HA THR A 2 3.830 -1.081 3.787 1.00 22.14 H new ATOM 0 HB THR A 2 5.502 -2.124 2.127 1.00 41.22 H new ATOM 0 HG1 THR A 2 4.510 -2.719 0.086 1.00 71.45 H new ATOM 0 HG21 THR A 2 4.196 -4.207 1.931 1.00 11.13 H new ATOM 0 HG22 THR A 2 4.022 -3.470 3.542 1.00 11.13 H new ATOM 0 HG23 THR A 2 2.715 -3.312 2.345 1.00 11.13 H new ATOM 24 N ALA A 3 5.945 0.321 3.211 1.00 64.14 N ATOM 25 CA ALA A 3 6.931 1.389 3.093 1.00 21.35 C ATOM 26 C ALA A 3 7.927 1.096 1.976 1.00 65.12 C ATOM 27 O ALA A 3 9.139 1.149 2.185 1.00 73.12 O ATOM 28 CB ALA A 3 7.658 1.585 4.416 1.00 71.23 C ATOM 0 H ALA A 3 6.198 -0.415 3.871 1.00 64.14 H new ATOM 0 HA ALA A 3 6.405 2.310 2.841 1.00 21.35 H new ATOM 0 HB1 ALA A 3 8.391 2.385 4.313 1.00 71.23 H new ATOM 0 HB2 ALA A 3 6.938 1.849 5.191 1.00 71.23 H new ATOM 0 HB3 ALA A 3 8.166 0.661 4.692 1.00 71.23 H new ATOM 34 N SER A 4 7.408 0.786 0.793 1.00 62.44 N ATOM 35 CA SER A 4 8.252 0.479 -0.356 1.00 45.12 C ATOM 36 C SER A 4 8.727 1.759 -1.038 1.00 62.23 C ATOM 37 O SER A 4 8.505 2.862 -0.536 1.00 51.14 O ATOM 38 CB SER A 4 7.493 -0.394 -1.355 1.00 51.14 C ATOM 39 OG SER A 4 8.367 -0.922 -2.338 1.00 33.54 O ATOM 0 H SER A 4 6.407 0.741 0.605 1.00 62.44 H new ATOM 0 HA SER A 4 9.125 -0.067 0.001 1.00 45.12 H new ATOM 0 HB2 SER A 4 6.999 -1.210 -0.828 1.00 51.14 H new ATOM 0 HB3 SER A 4 6.712 0.194 -1.837 1.00 51.14 H new ATOM 0 HG SER A 4 7.895 -1.600 -2.865 1.00 33.54 H new ATOM 44 N ILE A 5 9.381 1.604 -2.183 1.00 35.41 N ATOM 45 CA ILE A 5 9.886 2.745 -2.936 1.00 44.33 C ATOM 46 C ILE A 5 9.916 2.449 -4.431 1.00 31.12 C ATOM 47 O ILE A 5 10.857 1.852 -4.952 1.00 21.42 O ATOM 48 CB ILE A 5 11.302 3.143 -2.475 1.00 4.34 C ATOM 49 CG1 ILE A 5 11.297 3.489 -0.984 1.00 1.40 C ATOM 50 CG2 ILE A 5 11.816 4.316 -3.296 1.00 31.34 C ATOM 51 CD1 ILE A 5 12.650 3.913 -0.458 1.00 72.14 C ATOM 0 H ILE A 5 9.574 0.698 -2.610 1.00 35.41 H new ATOM 0 HA ILE A 5 9.204 3.574 -2.746 1.00 44.33 H new ATOM 0 HB ILE A 5 11.971 2.297 -2.630 1.00 4.34 H new ATOM 0 HG12 ILE A 5 10.580 4.291 -0.808 1.00 1.40 H new ATOM 0 HG13 ILE A 5 10.952 2.623 -0.419 1.00 1.40 H new ATOM 0 HG21 ILE A 5 12.817 4.585 -2.959 1.00 31.34 H new ATOM 0 HG22 ILE A 5 11.851 4.036 -4.349 1.00 31.34 H new ATOM 0 HG23 ILE A 5 11.149 5.169 -3.170 1.00 31.34 H new ATOM 0 HD11 ILE A 5 12.572 4.143 0.605 1.00 72.14 H new ATOM 0 HD12 ILE A 5 13.366 3.104 -0.602 1.00 72.14 H new ATOM 0 HD13 ILE A 5 12.989 4.798 -0.997 1.00 72.14 H new ATOM 62 N PRO A 6 8.862 2.878 -5.140 1.00 14.55 N ATOM 63 CA PRO A 6 7.735 3.590 -4.530 1.00 32.05 C ATOM 64 C PRO A 6 6.890 2.685 -3.638 1.00 60.45 C ATOM 65 O PRO A 6 6.949 1.457 -3.727 1.00 44.42 O ATOM 66 CB PRO A 6 6.919 4.061 -5.736 1.00 72.13 C ATOM 67 CG PRO A 6 7.256 3.099 -6.823 1.00 42.14 C ATOM 68 CD PRO A 6 8.688 2.700 -6.591 1.00 35.00 C ATOM 0 HA PRO A 6 8.069 4.399 -3.880 1.00 32.05 H new ATOM 0 HB2 PRO A 6 5.851 4.053 -5.518 1.00 72.13 H new ATOM 0 HB3 PRO A 6 7.180 5.082 -6.016 1.00 72.13 H new ATOM 0 HG2 PRO A 6 6.599 2.230 -6.793 1.00 42.14 H new ATOM 0 HG3 PRO A 6 7.133 3.559 -7.804 1.00 42.14 H new ATOM 0 HD2 PRO A 6 8.872 1.669 -6.894 1.00 35.00 H new ATOM 0 HD3 PRO A 6 9.376 3.327 -7.158 1.00 35.00 H new ATOM 73 N PRO A 7 6.089 3.301 -2.759 1.00 11.32 N ATOM 74 CA PRO A 7 5.217 2.569 -1.835 1.00 4.23 C ATOM 75 C PRO A 7 4.062 1.877 -2.551 1.00 73.12 C ATOM 76 O PRO A 7 3.659 2.289 -3.639 1.00 41.03 O ATOM 77 CB PRO A 7 4.689 3.663 -0.904 1.00 1.24 C ATOM 78 CG PRO A 7 4.767 4.915 -1.707 1.00 43.05 C ATOM 79 CD PRO A 7 5.969 4.760 -2.599 1.00 0.15 C ATOM 0 HA PRO A 7 5.750 1.771 -1.319 1.00 4.23 H new ATOM 0 HB2 PRO A 7 3.665 3.457 -0.591 1.00 1.24 H new ATOM 0 HB3 PRO A 7 5.291 3.736 0.002 1.00 1.24 H new ATOM 0 HG2 PRO A 7 3.861 5.059 -2.295 1.00 43.05 H new ATOM 0 HG3 PRO A 7 4.870 5.787 -1.061 1.00 43.05 H new ATOM 0 HD2 PRO A 7 5.825 5.259 -3.557 1.00 0.15 H new ATOM 0 HD3 PRO A 7 6.863 5.190 -2.147 1.00 0.15 H new ATOM 84 N ILE A 8 3.537 0.824 -1.936 1.00 12.42 N ATOM 85 CA ILE A 8 2.428 0.076 -2.514 1.00 15.32 C ATOM 86 C ILE A 8 1.211 0.094 -1.595 1.00 44.14 C ATOM 87 O ILE A 8 1.153 -0.641 -0.609 1.00 60.12 O ATOM 88 CB ILE A 8 2.820 -1.386 -2.796 1.00 12.04 C ATOM 89 CG1 ILE A 8 3.842 -1.451 -3.934 1.00 35.34 C ATOM 90 CG2 ILE A 8 1.587 -2.211 -3.136 1.00 45.23 C ATOM 91 CD1 ILE A 8 5.260 -1.176 -3.489 1.00 70.44 C ATOM 0 H ILE A 8 3.862 0.469 -1.037 1.00 12.42 H new ATOM 0 HA ILE A 8 2.177 0.565 -3.455 1.00 15.32 H new ATOM 0 HB ILE A 8 3.275 -1.804 -1.898 1.00 12.04 H new ATOM 0 HG12 ILE A 8 3.799 -2.438 -4.394 1.00 35.34 H new ATOM 0 HG13 ILE A 8 3.565 -0.729 -4.702 1.00 35.34 H new ATOM 0 HG21 ILE A 8 1.882 -3.242 -3.333 1.00 45.23 H new ATOM 0 HG22 ILE A 8 0.890 -2.186 -2.298 1.00 45.23 H new ATOM 0 HG23 ILE A 8 1.105 -1.797 -4.021 1.00 45.23 H new ATOM 0 HD11 ILE A 8 5.929 -1.239 -4.347 1.00 70.44 H new ATOM 0 HD12 ILE A 8 5.318 -0.177 -3.056 1.00 70.44 H new ATOM 0 HD13 ILE A 8 5.557 -1.913 -2.743 1.00 70.44 H new ATOM 102 N CYS A 9 0.240 0.940 -1.924 1.00 10.20 N ATOM 103 CA CYS A 9 -0.977 1.055 -1.129 1.00 52.22 C ATOM 104 C CYS A 9 -2.211 0.780 -1.981 1.00 34.22 C ATOM 105 O CYS A 9 -2.316 1.253 -3.114 1.00 23.33 O ATOM 106 CB CYS A 9 -1.074 2.449 -0.507 1.00 2.32 C ATOM 107 SG CYS A 9 0.379 2.925 0.483 1.00 45.34 S ATOM 0 H CYS A 9 0.273 1.556 -2.736 1.00 10.20 H new ATOM 0 HA CYS A 9 -0.933 0.311 -0.333 1.00 52.22 H new ATOM 0 HB2 CYS A 9 -1.214 3.181 -1.302 1.00 2.32 H new ATOM 0 HB3 CYS A 9 -1.961 2.492 0.125 1.00 2.32 H new ATOM 111 N HIS A 10 -3.145 0.011 -1.430 1.00 62.10 N ATOM 112 CA HIS A 10 -4.374 -0.327 -2.139 1.00 34.32 C ATOM 113 C HIS A 10 -5.599 0.117 -1.346 1.00 3.01 C ATOM 114 O HIS A 10 -6.482 -0.687 -1.045 1.00 20.12 O ATOM 115 CB HIS A 10 -4.439 -1.832 -2.400 1.00 74.11 C ATOM 116 CG HIS A 10 -3.530 -2.289 -3.498 1.00 32.24 C ATOM 117 ND1 HIS A 10 -3.981 -2.930 -4.633 1.00 15.24 N ATOM 118 CD2 HIS A 10 -2.186 -2.195 -3.632 1.00 53.34 C ATOM 119 CE1 HIS A 10 -2.956 -3.211 -5.416 1.00 72.33 C ATOM 120 NE2 HIS A 10 -1.855 -2.774 -4.833 1.00 42.45 N ATOM 0 H HIS A 10 -3.074 -0.390 -0.495 1.00 62.10 H new ATOM 0 HA HIS A 10 -4.371 0.200 -3.093 1.00 34.32 H new ATOM 0 HB2 HIS A 10 -4.183 -2.363 -1.483 1.00 74.11 H new ATOM 0 HB3 HIS A 10 -5.464 -2.105 -2.651 1.00 74.11 H new ATOM 0 HD2 HIS A 10 -1.502 -1.748 -2.926 1.00 53.34 H new ATOM 0 HE1 HIS A 10 -3.009 -3.713 -6.371 1.00 72.33 H new ATOM 0 HE2 HIS A 10 -0.912 -2.853 -5.213 1.00 42.45 H new ATOM 147 N ARG A 12 -7.893 1.037 1.690 1.00 25.23 N ATOM 148 CA ARG A 12 -8.002 0.543 3.058 1.00 72.41 C ATOM 149 C ARG A 12 -7.793 -0.968 3.108 1.00 70.11 C ATOM 150 O ARG A 12 -8.566 -1.690 3.739 1.00 32.44 O ATOM 151 CB ARG A 12 -9.369 0.899 3.645 1.00 72.42 C ATOM 152 CG ARG A 12 -9.355 1.087 5.153 1.00 72.32 C ATOM 153 CD ARG A 12 -10.742 0.912 5.749 1.00 63.40 C ATOM 154 NE ARG A 12 -11.680 1.918 5.257 1.00 50.31 N ATOM 155 CZ ARG A 12 -12.937 2.016 5.673 1.00 53.22 C ATOM 156 NH1 ARG A 12 -13.730 2.958 5.178 1.00 22.53 N ATOM 157 NH2 ARG A 12 -13.405 1.173 6.585 1.00 62.03 N ATOM 0 HA ARG A 12 -7.224 1.021 3.653 1.00 72.41 H new ATOM 0 HB2 ARG A 12 -9.728 1.815 3.177 1.00 72.42 H new ATOM 0 HB3 ARG A 12 -10.079 0.112 3.392 1.00 72.42 H new ATOM 0 HG2 ARG A 12 -8.671 0.368 5.604 1.00 72.32 H new ATOM 0 HG3 ARG A 12 -8.977 2.081 5.393 1.00 72.32 H new ATOM 0 HD2 ARG A 12 -11.117 -0.082 5.508 1.00 63.40 H new ATOM 0 HD3 ARG A 12 -10.680 0.974 6.835 1.00 63.40 H new ATOM 0 HE ARG A 12 -11.351 2.581 4.555 1.00 50.31 H new ATOM 0 HH11 ARG A 12 -13.374 3.608 4.477 1.00 22.53 H new ATOM 0 HH12 ARG A 12 -14.696 3.032 5.498 1.00 22.53 H new ATOM 0 HH21 ARG A 12 -12.799 0.448 6.968 1.00 62.03 H new ATOM 0 HH22 ARG A 12 -14.371 1.250 6.903 1.00 62.03 H new ATOM 168 N TRP A 13 -6.745 -1.438 2.441 1.00 53.20 N ATOM 169 CA TRP A 13 -6.435 -2.862 2.408 1.00 30.25 C ATOM 170 C TRP A 13 -4.978 -3.112 2.782 1.00 5.30 C ATOM 171 O TRP A 13 -4.686 -3.855 3.719 1.00 32.24 O ATOM 172 CB TRP A 13 -6.725 -3.437 1.021 1.00 74.25 C ATOM 173 CG TRP A 13 -7.125 -4.881 1.048 1.00 24.30 C ATOM 174 CD1 TRP A 13 -6.388 -5.927 1.526 1.00 61.14 C ATOM 175 CD2 TRP A 13 -8.356 -5.439 0.575 1.00 41.21 C ATOM 176 NE1 TRP A 13 -7.086 -7.101 1.378 1.00 21.41 N ATOM 177 CE2 TRP A 13 -8.298 -6.828 0.799 1.00 60.53 C ATOM 178 CE3 TRP A 13 -9.502 -4.900 -0.012 1.00 13.44 C ATOM 179 CZ2 TRP A 13 -9.341 -7.683 0.454 1.00 44.34 C ATOM 180 CZ3 TRP A 13 -10.539 -5.748 -0.354 1.00 73.23 C ATOM 181 CH2 TRP A 13 -10.453 -7.128 -0.120 1.00 43.44 C ATOM 0 H TRP A 13 -6.095 -0.853 1.915 1.00 53.20 H new ATOM 0 HA TRP A 13 -7.069 -3.363 3.140 1.00 30.25 H new ATOM 0 HB2 TRP A 13 -7.520 -2.856 0.554 1.00 74.25 H new ATOM 0 HB3 TRP A 13 -5.839 -3.325 0.396 1.00 74.25 H new ATOM 0 HD1 TRP A 13 -5.401 -5.843 1.957 1.00 61.14 H new ATOM 0 HE1 TRP A 13 -6.756 -8.026 1.654 1.00 21.41 H new ATOM 0 HE3 TRP A 13 -9.577 -3.838 -0.196 1.00 13.44 H new ATOM 0 HZ2 TRP A 13 -9.275 -8.746 0.633 1.00 44.34 H new ATOM 0 HZ3 TRP A 13 -11.430 -5.341 -0.809 1.00 73.23 H new ATOM 0 HH2 TRP A 13 -11.280 -7.765 -0.398 1.00 43.44 H new ATOM 191 N ARG A 14 -4.068 -2.484 2.045 1.00 62.52 N ATOM 192 CA ARG A 14 -2.640 -2.640 2.298 1.00 4.22 C ATOM 193 C ARG A 14 -1.911 -1.309 2.139 1.00 13.44 C ATOM 194 O ARG A 14 -2.389 -0.408 1.449 1.00 74.32 O ATOM 195 CB ARG A 14 -2.041 -3.678 1.348 1.00 52.23 C ATOM 196 CG ARG A 14 -2.867 -4.950 1.237 1.00 33.53 C ATOM 197 CD ARG A 14 -2.168 -5.994 0.382 1.00 73.11 C ATOM 198 NE ARG A 14 -0.791 -6.222 0.812 1.00 31.30 N ATOM 199 CZ ARG A 14 0.107 -6.878 0.085 1.00 43.20 C ATOM 200 NH1 ARG A 14 1.341 -7.044 0.545 1.00 53.04 N ATOM 201 NH2 ARG A 14 -0.225 -7.368 -1.101 1.00 11.12 N ATOM 0 H ARG A 14 -4.294 -1.863 1.268 1.00 62.52 H new ATOM 0 HA ARG A 14 -2.515 -2.983 3.325 1.00 4.22 H new ATOM 0 HB2 ARG A 14 -1.937 -3.235 0.358 1.00 52.23 H new ATOM 0 HB3 ARG A 14 -1.038 -3.935 1.689 1.00 52.23 H new ATOM 0 HG2 ARG A 14 -3.049 -5.355 2.232 1.00 33.53 H new ATOM 0 HG3 ARG A 14 -3.840 -4.717 0.805 1.00 33.53 H new ATOM 0 HD2 ARG A 14 -2.722 -6.931 0.429 1.00 73.11 H new ATOM 0 HD3 ARG A 14 -2.174 -5.672 -0.659 1.00 73.11 H new ATOM 0 HE ARG A 14 -0.503 -5.858 1.720 1.00 31.30 H new ATOM 0 HH11 ARG A 14 1.600 -6.668 1.457 1.00 53.04 H new ATOM 0 HH12 ARG A 14 2.030 -7.548 -0.014 1.00 53.04 H new ATOM 0 HH21 ARG A 14 -1.172 -7.242 -1.458 1.00 11.12 H new ATOM 0 HH22 ARG A 14 0.467 -7.871 -1.657 1.00 11.12 H new