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 Set 1.1: A 2 THR OG1 : rot 180:sc= -0.698 USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 180:sc= -0.019 (180deg=-0.019) USER MOD Single : A 10 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.966 -1.303 2.996 1.00 12.00 N ATOM 2 CA CYS A 1 -0.010 -0.234 2.730 1.00 20.31 C ATOM 3 C CYS A 1 1.397 -0.645 3.156 1.00 52.54 C ATOM 4 O CYS A 1 1.621 -1.041 4.300 1.00 61.15 O ATOM 5 CB CYS A 1 -0.424 1.044 3.461 1.00 20.22 C ATOM 6 SG CYS A 1 0.009 2.578 2.581 1.00 24.13 S ATOM 0 H3 CYS A 1 -1.916 -1.001 2.698 1.00 12.00 H new ATOM 0 HA CYS A 1 -0.005 -0.044 1.657 1.00 20.31 H new ATOM 0 HB2 CYS A 1 -1.502 1.023 3.624 1.00 20.22 H new ATOM 0 HB3 CYS A 1 0.047 1.056 4.444 1.00 20.22 H new ATOM 10 N THR A 2 2.342 -0.546 2.225 1.00 21.15 N ATOM 11 CA THR A 2 3.727 -0.908 2.503 1.00 5.23 C ATOM 12 C THR A 2 4.663 0.270 2.256 1.00 32.03 C ATOM 13 O THR A 2 4.374 1.142 1.438 1.00 71.21 O ATOM 14 CB THR A 2 4.180 -2.100 1.640 1.00 62.23 C ATOM 15 OG1 THR A 2 3.546 -2.045 0.357 1.00 44.25 O ATOM 16 CG2 THR A 2 3.847 -3.419 2.320 1.00 51.12 C ATOM 0 H THR A 2 2.174 -0.219 1.274 1.00 21.15 H new ATOM 0 HA THR A 2 3.775 -1.192 3.554 1.00 5.23 H new ATOM 0 HB THR A 2 5.261 -2.038 1.514 1.00 62.23 H new ATOM 0 HG1 THR A 2 3.841 -2.806 -0.186 1.00 44.25 H new ATOM 0 HG21 THR A 2 4.177 -4.246 1.691 1.00 51.12 H new ATOM 0 HG22 THR A 2 4.355 -3.470 3.283 1.00 51.12 H new ATOM 0 HG23 THR A 2 2.770 -3.487 2.474 1.00 51.12 H new ATOM 24 N ALA A 3 5.784 0.289 2.969 1.00 34.32 N ATOM 25 CA ALA A 3 6.764 1.358 2.824 1.00 14.52 C ATOM 26 C ALA A 3 7.781 1.027 1.738 1.00 55.13 C ATOM 27 O ALA A 3 8.989 1.050 1.976 1.00 44.52 O ATOM 28 CB ALA A 3 7.468 1.612 4.149 1.00 11.13 C ATOM 0 H ALA A 3 6.036 -0.424 3.653 1.00 34.32 H new ATOM 0 HA ALA A 3 6.235 2.264 2.526 1.00 14.52 H new ATOM 0 HB1 ALA A 3 8.197 2.413 4.026 1.00 11.13 H new ATOM 0 HB2 ALA A 3 6.734 1.902 4.901 1.00 11.13 H new ATOM 0 HB3 ALA A 3 7.978 0.704 4.470 1.00 11.13 H new ATOM 34 N SER A 4 7.286 0.720 0.543 1.00 22.21 N ATOM 35 CA SER A 4 8.152 0.380 -0.579 1.00 75.21 C ATOM 36 C SER A 4 8.772 1.634 -1.186 1.00 4.33 C ATOM 37 O SER A 4 8.616 2.736 -0.658 1.00 11.24 O ATOM 38 CB SER A 4 7.364 -0.381 -1.647 1.00 0.24 C ATOM 39 OG SER A 4 6.910 -1.630 -1.154 1.00 21.54 O ATOM 0 H SER A 4 6.289 0.700 0.327 1.00 22.21 H new ATOM 0 HA SER A 4 8.954 -0.257 -0.206 1.00 75.21 H new ATOM 0 HB2 SER A 4 6.512 0.217 -1.970 1.00 0.24 H new ATOM 0 HB3 SER A 4 7.993 -0.539 -2.523 1.00 0.24 H new ATOM 0 HG SER A 4 6.408 -2.096 -1.855 1.00 21.54 H new ATOM 44 N ILE A 5 9.477 1.459 -2.300 1.00 21.13 N ATOM 45 CA ILE A 5 10.120 2.576 -2.979 1.00 52.32 C ATOM 46 C ILE A 5 10.034 2.421 -4.493 1.00 43.33 C ATOM 47 O ILE A 5 10.882 1.791 -5.127 1.00 72.53 O ATOM 48 CB ILE A 5 11.600 2.708 -2.570 1.00 34.10 C ATOM 49 CG1 ILE A 5 11.723 2.822 -1.050 1.00 22.05 C ATOM 50 CG2 ILE A 5 12.230 3.915 -3.250 1.00 32.51 C ATOM 51 CD1 ILE A 5 13.151 2.782 -0.555 1.00 63.40 C ATOM 0 H ILE A 5 9.617 0.554 -2.750 1.00 21.13 H new ATOM 0 HA ILE A 5 9.587 3.478 -2.677 1.00 52.32 H new ATOM 0 HB ILE A 5 12.133 1.813 -2.892 1.00 34.10 H new ATOM 0 HG12 ILE A 5 11.260 3.754 -0.725 1.00 22.05 H new ATOM 0 HG13 ILE A 5 11.163 2.010 -0.586 1.00 22.05 H new ATOM 0 HG21 ILE A 5 13.275 3.996 -2.952 1.00 32.51 H new ATOM 0 HG22 ILE A 5 12.169 3.796 -4.332 1.00 32.51 H new ATOM 0 HG23 ILE A 5 11.697 4.819 -2.954 1.00 32.51 H new ATOM 0 HD11 ILE A 5 13.162 2.868 0.532 1.00 63.40 H new ATOM 0 HD12 ILE A 5 13.612 1.839 -0.849 1.00 63.40 H new ATOM 0 HD13 ILE A 5 13.710 3.610 -0.990 1.00 63.40 H new ATOM 62 N PRO A 6 8.988 3.012 -5.091 1.00 33.44 N ATOM 63 CA PRO A 6 7.973 3.763 -4.348 1.00 20.23 C ATOM 64 C PRO A 6 7.097 2.859 -3.486 1.00 0.42 C ATOM 65 O PRO A 6 7.077 1.638 -3.644 1.00 65.45 O ATOM 66 CB PRO A 6 7.139 4.420 -5.450 1.00 62.15 C ATOM 67 CG PRO A 6 7.318 3.538 -6.637 1.00 33.44 C ATOM 68 CD PRO A 6 8.714 2.988 -6.538 1.00 22.34 C ATOM 0 HA PRO A 6 8.421 4.473 -3.652 1.00 20.23 H new ATOM 0 HB2 PRO A 6 6.090 4.490 -5.164 1.00 62.15 H new ATOM 0 HB3 PRO A 6 7.482 5.434 -5.655 1.00 62.15 H new ATOM 0 HG2 PRO A 6 6.581 2.735 -6.641 1.00 33.44 H new ATOM 0 HG3 PRO A 6 7.184 4.098 -7.563 1.00 33.44 H new ATOM 0 HD2 PRO A 6 8.778 1.978 -6.942 1.00 22.34 H new ATOM 0 HD3 PRO A 6 9.427 3.599 -7.092 1.00 22.34 H new ATOM 73 N PRO A 7 6.355 3.470 -2.550 1.00 1.20 N ATOM 74 CA PRO A 7 5.462 2.739 -1.646 1.00 60.11 C ATOM 75 C PRO A 7 4.252 2.160 -2.369 1.00 14.30 C ATOM 76 O PRO A 7 3.947 2.546 -3.497 1.00 45.42 O ATOM 77 CB PRO A 7 5.024 3.807 -0.641 1.00 61.02 C ATOM 78 CG PRO A 7 5.160 5.096 -1.374 1.00 53.44 C ATOM 79 CD PRO A 7 6.327 4.922 -2.305 1.00 43.33 C ATOM 0 HA PRO A 7 5.957 1.882 -1.190 1.00 60.11 H new ATOM 0 HB2 PRO A 7 3.997 3.645 -0.313 1.00 61.02 H new ATOM 0 HB3 PRO A 7 5.650 3.791 0.251 1.00 61.02 H new ATOM 0 HG2 PRO A 7 4.250 5.328 -1.928 1.00 53.44 H new ATOM 0 HG3 PRO A 7 5.332 5.921 -0.683 1.00 53.44 H new ATOM 0 HD2 PRO A 7 6.190 5.483 -3.230 1.00 43.33 H new ATOM 0 HD3 PRO A 7 7.256 5.271 -1.854 1.00 43.33 H new ATOM 84 N ILE A 8 3.565 1.230 -1.712 1.00 4.11 N ATOM 85 CA ILE A 8 2.388 0.598 -2.292 1.00 15.34 C ATOM 86 C ILE A 8 1.193 0.688 -1.348 1.00 60.23 C ATOM 87 O ILE A 8 1.321 0.463 -0.144 1.00 41.31 O ATOM 88 CB ILE A 8 2.650 -0.881 -2.629 1.00 33.22 C ATOM 89 CG1 ILE A 8 3.958 -1.025 -3.409 1.00 72.24 C ATOM 90 CG2 ILE A 8 1.487 -1.459 -3.423 1.00 62.03 C ATOM 91 CD1 ILE A 8 3.987 -0.225 -4.694 1.00 51.52 C ATOM 0 H ILE A 8 3.804 0.898 -0.778 1.00 4.11 H new ATOM 0 HA ILE A 8 2.163 1.137 -3.212 1.00 15.34 H new ATOM 0 HB ILE A 8 2.741 -1.439 -1.697 1.00 33.22 H new ATOM 0 HG12 ILE A 8 4.786 -0.709 -2.775 1.00 72.24 H new ATOM 0 HG13 ILE A 8 4.119 -2.078 -3.642 1.00 72.24 H new ATOM 0 HG21 ILE A 8 1.688 -2.505 -3.653 1.00 62.03 H new ATOM 0 HG22 ILE A 8 0.573 -1.386 -2.834 1.00 62.03 H new ATOM 0 HG23 ILE A 8 1.366 -0.900 -4.351 1.00 62.03 H new ATOM 0 HD11 ILE A 8 4.944 -0.375 -5.194 1.00 51.52 H new ATOM 0 HD12 ILE A 8 3.180 -0.557 -5.347 1.00 51.52 H new ATOM 0 HD13 ILE A 8 3.858 0.833 -4.467 1.00 51.52 H new ATOM 102 N CYS A 9 0.031 1.018 -1.902 1.00 23.22 N ATOM 103 CA CYS A 9 -1.187 1.137 -1.110 1.00 22.21 C ATOM 104 C CYS A 9 -2.408 0.718 -1.925 1.00 73.14 C ATOM 105 O CYS A 9 -2.659 1.251 -3.006 1.00 42.12 O ATOM 106 CB CYS A 9 -1.360 2.573 -0.615 1.00 51.32 C ATOM 107 SG CYS A 9 -0.157 3.071 0.660 1.00 32.30 S ATOM 0 H CYS A 9 -0.093 1.208 -2.897 1.00 23.22 H new ATOM 0 HA CYS A 9 -1.099 0.472 -0.251 1.00 22.21 H new ATOM 0 HB2 CYS A 9 -1.275 3.251 -1.464 1.00 51.32 H new ATOM 0 HB3 CYS A 9 -2.367 2.689 -0.214 1.00 51.32 H new ATOM 111 N HIS A 10 -3.164 -0.240 -1.399 1.00 31.22 N ATOM 112 CA HIS A 10 -4.358 -0.730 -2.076 1.00 2.45 C ATOM 113 C HIS A 10 -5.621 -0.213 -1.391 1.00 55.43 C ATOM 114 O HIS A 10 -6.450 -0.995 -0.924 1.00 51.23 O ATOM 115 CB HIS A 10 -4.366 -2.258 -2.099 1.00 14.23 C ATOM 116 CG HIS A 10 -3.465 -2.847 -3.140 1.00 75.14 C ATOM 117 ND1 HIS A 10 -3.218 -2.238 -4.352 1.00 44.05 N ATOM 118 CD2 HIS A 10 -2.749 -3.996 -3.144 1.00 72.13 C ATOM 119 CE1 HIS A 10 -2.390 -2.987 -5.058 1.00 64.21 C ATOM 120 NE2 HIS A 10 -2.090 -4.059 -4.347 1.00 73.34 N ATOM 0 H HIS A 10 -2.970 -0.692 -0.506 1.00 31.22 H new ATOM 0 HA HIS A 10 -4.343 -0.359 -3.101 1.00 2.45 H new ATOM 0 HB2 HIS A 10 -4.066 -2.629 -1.119 1.00 14.23 H new ATOM 0 HB3 HIS A 10 -5.384 -2.605 -2.274 1.00 14.23 H new ATOM 0 HD2 HIS A 10 -2.704 -4.726 -2.350 1.00 72.13 H new ATOM 0 HE1 HIS A 10 -2.021 -2.761 -6.048 1.00 64.21 H new ATOM 0 HE2 HIS A 10 -1.469 -4.812 -4.644 1.00 73.34 H new ATOM 147 N ARG A 12 -7.667 0.972 1.471 1.00 74.10 N ATOM 148 CA ARG A 12 -7.648 0.876 2.925 1.00 2.34 C ATOM 149 C ARG A 12 -7.403 -0.560 3.374 1.00 72.50 C ATOM 150 O ARG A 12 -7.806 -0.958 4.467 1.00 2.33 O ATOM 151 CB ARG A 12 -8.969 1.385 3.507 1.00 71.43 C ATOM 152 CG ARG A 12 -9.035 2.899 3.634 1.00 31.31 C ATOM 153 CD ARG A 12 -10.441 3.367 3.974 1.00 41.22 C ATOM 154 NE ARG A 12 -10.743 3.210 5.395 1.00 64.02 N ATOM 155 CZ ARG A 12 -11.964 3.321 5.904 1.00 13.20 C ATOM 156 NH1 ARG A 12 -12.159 3.164 7.207 1.00 62.55 N ATOM 157 NH2 ARG A 12 -12.994 3.588 5.113 1.00 55.32 N ATOM 0 HA ARG A 12 -6.831 1.497 3.294 1.00 2.34 H new ATOM 0 HB2 ARG A 12 -9.790 1.046 2.875 1.00 71.43 H new ATOM 0 HB3 ARG A 12 -9.119 0.939 4.490 1.00 71.43 H new ATOM 0 HG2 ARG A 12 -8.342 3.231 4.407 1.00 31.31 H new ATOM 0 HG3 ARG A 12 -8.713 3.358 2.699 1.00 31.31 H new ATOM 0 HD2 ARG A 12 -10.552 4.414 3.694 1.00 41.22 H new ATOM 0 HD3 ARG A 12 -11.163 2.801 3.385 1.00 41.22 H new ATOM 0 HE ARG A 12 -9.973 3.004 6.031 1.00 64.02 H new ATOM 0 HH11 ARG A 12 -11.370 2.958 7.820 1.00 62.55 H new ATOM 0 HH12 ARG A 12 -13.098 3.250 7.596 1.00 62.55 H new ATOM 0 HH21 ARG A 12 -12.849 3.709 4.111 1.00 55.32 H new ATOM 0 HH22 ARG A 12 -13.931 3.673 5.507 1.00 55.32 H new ATOM 168 N TRP A 13 -6.740 -1.336 2.523 1.00 51.01 N ATOM 169 CA TRP A 13 -6.442 -2.730 2.831 1.00 42.32 C ATOM 170 C TRP A 13 -4.978 -2.899 3.222 1.00 71.03 C ATOM 171 O TRP A 13 -4.656 -3.083 4.396 1.00 45.44 O ATOM 172 CB TRP A 13 -6.770 -3.621 1.632 1.00 22.53 C ATOM 173 CG TRP A 13 -8.197 -4.075 1.602 1.00 14.21 C ATOM 174 CD1 TRP A 13 -9.266 -3.387 1.102 1.00 32.23 C ATOM 175 CD2 TRP A 13 -8.711 -5.317 2.092 1.00 4.24 C ATOM 176 NE1 TRP A 13 -10.414 -4.127 1.254 1.00 31.13 N ATOM 177 CE2 TRP A 13 -10.100 -5.315 1.858 1.00 35.35 C ATOM 178 CE3 TRP A 13 -8.134 -6.433 2.706 1.00 4.44 C ATOM 179 CZ2 TRP A 13 -10.917 -6.384 2.217 1.00 3.11 C ATOM 180 CZ3 TRP A 13 -8.946 -7.493 3.062 1.00 42.15 C ATOM 181 CH2 TRP A 13 -10.325 -7.463 2.816 1.00 12.41 C ATOM 0 H TRP A 13 -6.399 -1.023 1.614 1.00 51.01 H new ATOM 0 HA TRP A 13 -7.061 -3.030 3.676 1.00 42.32 H new ATOM 0 HB2 TRP A 13 -6.550 -3.077 0.713 1.00 22.53 H new ATOM 0 HB3 TRP A 13 -6.119 -4.495 1.649 1.00 22.53 H new ATOM 0 HD1 TRP A 13 -9.216 -2.406 0.653 1.00 32.23 H new ATOM 0 HE1 TRP A 13 -11.348 -3.838 0.964 1.00 31.13 H new ATOM 0 HE3 TRP A 13 -7.072 -6.466 2.899 1.00 4.44 H new ATOM 0 HZ2 TRP A 13 -11.980 -6.362 2.029 1.00 3.11 H new ATOM 0 HZ3 TRP A 13 -8.510 -8.359 3.538 1.00 42.15 H new ATOM 0 HH2 TRP A 13 -10.933 -8.308 3.105 1.00 12.41 H new ATOM 191 N ARG A 14 -4.094 -2.837 2.230 1.00 10.14 N ATOM 192 CA ARG A 14 -2.665 -2.986 2.472 1.00 31.33 C ATOM 193 C ARG A 14 -1.922 -1.691 2.151 1.00 41.21 C ATOM 194 O ARG A 14 -2.250 -0.999 1.188 1.00 1.33 O ATOM 195 CB ARG A 14 -2.100 -4.131 1.629 1.00 22.55 C ATOM 196 CG ARG A 14 -0.593 -4.291 1.752 1.00 72.21 C ATOM 197 CD ARG A 14 -0.193 -4.762 3.140 1.00 5.23 C ATOM 198 NE ARG A 14 -0.240 -6.216 3.260 1.00 30.04 N ATOM 199 CZ ARG A 14 0.685 -7.026 2.759 1.00 53.21 C ATOM 200 NH1 ARG A 14 0.572 -8.340 2.909 1.00 64.32 N ATOM 201 NH2 ARG A 14 1.726 -6.525 2.107 1.00 1.11 N ATOM 0 H ARG A 14 -4.343 -2.685 1.253 1.00 10.14 H new ATOM 0 HA ARG A 14 -2.523 -3.216 3.528 1.00 31.33 H new ATOM 0 HB2 ARG A 14 -2.581 -5.062 1.927 1.00 22.55 H new ATOM 0 HB3 ARG A 14 -2.355 -3.961 0.583 1.00 22.55 H new ATOM 0 HG2 ARG A 14 -0.240 -5.006 1.009 1.00 72.21 H new ATOM 0 HG3 ARG A 14 -0.106 -3.340 1.535 1.00 72.21 H new ATOM 0 HD2 ARG A 14 0.815 -4.412 3.365 1.00 5.23 H new ATOM 0 HD3 ARG A 14 -0.858 -4.316 3.880 1.00 5.23 H new ATOM 0 HE ARG A 14 -1.027 -6.633 3.756 1.00 30.04 H new ATOM 0 HH11 ARG A 14 -0.227 -8.729 3.410 1.00 64.32 H new ATOM 0 HH12 ARG A 14 1.284 -8.960 2.523 1.00 64.32 H new ATOM 0 HH21 ARG A 14 1.817 -5.516 1.990 1.00 1.11 H new ATOM 0 HH22 ARG A 14 2.436 -7.149 1.723 1.00 1.11 H new