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 179:sc= -0.69 USER MOD Set 1.2: A 4 SER OG : rot -160:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 180:sc= -0.138 (180deg=-0.138) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0016) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.879 -1.434 2.928 1.00 74.13 N ATOM 2 CA CYS A 1 0.045 -0.324 2.729 1.00 62.11 C ATOM 3 C CYS A 1 1.447 -0.690 3.208 1.00 42.44 C ATOM 4 O CYS A 1 1.669 -0.923 4.396 1.00 14.14 O ATOM 5 CB CYS A 1 -0.451 0.919 3.471 1.00 22.22 C ATOM 6 SG CYS A 1 -0.022 2.492 2.657 1.00 73.32 S ATOM 0 H3 CYS A 1 -1.826 -1.162 2.595 1.00 74.13 H new ATOM 0 HA CYS A 1 0.090 -0.108 1.661 1.00 62.11 H new ATOM 0 HB2 CYS A 1 -1.534 0.859 3.574 1.00 22.22 H new ATOM 0 HB3 CYS A 1 -0.034 0.918 4.478 1.00 22.22 H new ATOM 10 N THR A 2 2.391 -0.738 2.274 1.00 32.45 N ATOM 11 CA THR A 2 3.771 -1.077 2.599 1.00 2.31 C ATOM 12 C THR A 2 4.669 0.153 2.532 1.00 65.04 C ATOM 13 O THR A 2 4.217 1.246 2.191 1.00 43.44 O ATOM 14 CB THR A 2 4.324 -2.154 1.647 1.00 23.45 C ATOM 15 OG1 THR A 2 3.879 -1.902 0.311 1.00 61.23 O ATOM 16 CG2 THR A 2 3.877 -3.542 2.083 1.00 52.43 C ATOM 0 H THR A 2 2.225 -0.546 1.286 1.00 32.45 H new ATOM 0 HA THR A 2 3.769 -1.468 3.616 1.00 2.31 H new ATOM 0 HB THR A 2 5.413 -2.113 1.680 1.00 23.45 H new ATOM 0 HG1 THR A 2 4.249 -2.581 -0.291 1.00 61.23 H new ATOM 0 HG21 THR A 2 4.279 -4.286 1.396 1.00 52.43 H new ATOM 0 HG22 THR A 2 4.243 -3.742 3.090 1.00 52.43 H new ATOM 0 HG23 THR A 2 2.788 -3.593 2.076 1.00 52.43 H new ATOM 24 N ALA A 3 5.944 -0.032 2.859 1.00 62.31 N ATOM 25 CA ALA A 3 6.906 1.063 2.834 1.00 54.43 C ATOM 26 C ALA A 3 7.874 0.915 1.665 1.00 33.21 C ATOM 27 O ALA A 3 9.079 1.113 1.816 1.00 63.35 O ATOM 28 CB ALA A 3 7.668 1.127 4.149 1.00 74.12 C ATOM 0 H ALA A 3 6.335 -0.930 3.144 1.00 62.31 H new ATOM 0 HA ALA A 3 6.356 1.995 2.701 1.00 54.43 H new ATOM 0 HB1 ALA A 3 8.383 1.949 4.116 1.00 74.12 H new ATOM 0 HB2 ALA A 3 6.967 1.288 4.968 1.00 74.12 H new ATOM 0 HB3 ALA A 3 8.201 0.189 4.307 1.00 74.12 H new ATOM 34 N SER A 4 7.340 0.564 0.498 1.00 25.43 N ATOM 35 CA SER A 4 8.159 0.384 -0.694 1.00 2.14 C ATOM 36 C SER A 4 8.666 1.727 -1.212 1.00 53.32 C ATOM 37 O SER A 4 8.476 2.763 -0.574 1.00 12.13 O ATOM 38 CB SER A 4 7.356 -0.326 -1.787 1.00 25.12 C ATOM 39 OG SER A 4 6.994 -1.634 -1.382 1.00 33.01 O ATOM 0 H SER A 4 6.344 0.399 0.354 1.00 25.43 H new ATOM 0 HA SER A 4 9.018 -0.231 -0.426 1.00 2.14 H new ATOM 0 HB2 SER A 4 6.459 0.249 -2.016 1.00 25.12 H new ATOM 0 HB3 SER A 4 7.945 -0.375 -2.703 1.00 25.12 H new ATOM 0 HG SER A 4 6.774 -2.172 -2.171 1.00 33.01 H new ATOM 44 N ILE A 5 9.312 1.699 -2.372 1.00 52.55 N ATOM 45 CA ILE A 5 9.846 2.915 -2.976 1.00 51.33 C ATOM 46 C ILE A 5 9.704 2.882 -4.495 1.00 60.10 C ATOM 47 O ILE A 5 10.560 2.366 -5.213 1.00 23.14 O ATOM 48 CB ILE A 5 11.330 3.117 -2.615 1.00 51.14 C ATOM 49 CG1 ILE A 5 11.918 4.280 -3.420 1.00 71.44 C ATOM 50 CG2 ILE A 5 12.116 1.839 -2.869 1.00 53.45 C ATOM 51 CD1 ILE A 5 13.119 4.922 -2.761 1.00 75.34 C ATOM 0 H ILE A 5 9.479 0.850 -2.912 1.00 52.55 H new ATOM 0 HA ILE A 5 9.266 3.747 -2.577 1.00 51.33 H new ATOM 0 HB ILE A 5 11.402 3.359 -1.555 1.00 51.14 H new ATOM 0 HG12 ILE A 5 12.205 3.920 -4.408 1.00 71.44 H new ATOM 0 HG13 ILE A 5 11.147 5.036 -3.568 1.00 71.44 H new ATOM 0 HG21 ILE A 5 13.163 1.998 -2.609 1.00 53.45 H new ATOM 0 HG22 ILE A 5 11.709 1.034 -2.258 1.00 53.45 H new ATOM 0 HG23 ILE A 5 12.041 1.569 -3.922 1.00 53.45 H new ATOM 0 HD11 ILE A 5 13.484 5.738 -3.385 1.00 75.34 H new ATOM 0 HD12 ILE A 5 12.833 5.313 -1.784 1.00 75.34 H new ATOM 0 HD13 ILE A 5 13.907 4.179 -2.638 1.00 75.34 H new ATOM 62 N PRO A 6 8.595 3.447 -4.997 1.00 74.35 N ATOM 63 CA PRO A 6 7.568 4.064 -4.152 1.00 70.02 C ATOM 64 C PRO A 6 6.792 3.034 -3.339 1.00 63.41 C ATOM 65 O PRO A 6 6.854 1.831 -3.594 1.00 30.42 O ATOM 66 CB PRO A 6 6.647 4.753 -5.161 1.00 45.35 C ATOM 67 CG PRO A 6 6.829 3.987 -6.426 1.00 52.12 C ATOM 68 CD PRO A 6 8.260 3.527 -6.429 1.00 0.33 C ATOM 0 HA PRO A 6 7.999 4.742 -3.415 1.00 70.02 H new ATOM 0 HB2 PRO A 6 5.609 4.729 -4.830 1.00 45.35 H new ATOM 0 HB3 PRO A 6 6.916 5.801 -5.291 1.00 45.35 H new ATOM 0 HG2 PRO A 6 6.146 3.138 -6.470 1.00 52.12 H new ATOM 0 HG3 PRO A 6 6.618 4.611 -7.294 1.00 52.12 H new ATOM 0 HD2 PRO A 6 8.371 2.561 -6.922 1.00 0.33 H new ATOM 0 HD3 PRO A 6 8.907 4.229 -6.955 1.00 0.33 H new ATOM 73 N PRO A 7 6.043 3.515 -2.336 1.00 1.33 N ATOM 74 CA PRO A 7 5.238 2.651 -1.465 1.00 44.50 C ATOM 75 C PRO A 7 4.046 2.041 -2.194 1.00 65.12 C ATOM 76 O PRO A 7 3.548 2.606 -3.168 1.00 12.42 O ATOM 77 CB PRO A 7 4.763 3.603 -0.364 1.00 15.43 C ATOM 78 CG PRO A 7 4.779 4.953 -0.996 1.00 31.40 C ATOM 79 CD PRO A 7 5.922 4.938 -1.974 1.00 34.34 C ATOM 0 HA PRO A 7 5.809 1.800 -1.095 1.00 44.50 H new ATOM 0 HB2 PRO A 7 3.764 3.340 -0.018 1.00 15.43 H new ATOM 0 HB3 PRO A 7 5.422 3.564 0.504 1.00 15.43 H new ATOM 0 HG2 PRO A 7 3.835 5.159 -1.501 1.00 31.40 H new ATOM 0 HG3 PRO A 7 4.916 5.733 -0.247 1.00 31.40 H new ATOM 0 HD2 PRO A 7 5.713 5.558 -2.846 1.00 34.34 H new ATOM 0 HD3 PRO A 7 6.840 5.318 -1.525 1.00 34.34 H new ATOM 84 N ILE A 8 3.594 0.886 -1.717 1.00 64.21 N ATOM 85 CA ILE A 8 2.460 0.201 -2.322 1.00 52.22 C ATOM 86 C ILE A 8 1.251 0.211 -1.393 1.00 4.42 C ATOM 87 O ILE A 8 1.329 -0.244 -0.251 1.00 50.45 O ATOM 88 CB ILE A 8 2.807 -1.256 -2.680 1.00 23.22 C ATOM 89 CG1 ILE A 8 4.141 -1.317 -3.426 1.00 11.12 C ATOM 90 CG2 ILE A 8 1.697 -1.876 -3.515 1.00 52.32 C ATOM 91 CD1 ILE A 8 4.167 -0.478 -4.686 1.00 34.42 C ATOM 0 H ILE A 8 3.997 0.405 -0.913 1.00 64.21 H new ATOM 0 HA ILE A 8 2.217 0.742 -3.236 1.00 52.22 H new ATOM 0 HB ILE A 8 2.902 -1.828 -1.757 1.00 23.22 H new ATOM 0 HG12 ILE A 8 4.936 -0.983 -2.760 1.00 11.12 H new ATOM 0 HG13 ILE A 8 4.357 -2.354 -3.685 1.00 11.12 H new ATOM 0 HG21 ILE A 8 1.958 -2.906 -3.760 1.00 52.32 H new ATOM 0 HG22 ILE A 8 0.765 -1.862 -2.950 1.00 52.32 H new ATOM 0 HG23 ILE A 8 1.572 -1.305 -4.435 1.00 52.32 H new ATOM 0 HD11 ILE A 8 5.143 -0.569 -5.163 1.00 34.42 H new ATOM 0 HD12 ILE A 8 3.394 -0.826 -5.371 1.00 34.42 H new ATOM 0 HD13 ILE A 8 3.983 0.566 -4.432 1.00 34.42 H new ATOM 102 N CYS A 9 0.134 0.732 -1.890 1.00 22.41 N ATOM 103 CA CYS A 9 -1.093 0.801 -1.105 1.00 75.22 C ATOM 104 C CYS A 9 -2.295 0.363 -1.937 1.00 13.33 C ATOM 105 O CYS A 9 -2.465 0.794 -3.078 1.00 24.12 O ATOM 106 CB CYS A 9 -1.310 2.222 -0.581 1.00 71.34 C ATOM 107 SG CYS A 9 -0.068 2.764 0.634 1.00 63.43 S ATOM 0 H CYS A 9 0.053 1.113 -2.833 1.00 22.41 H new ATOM 0 HA CYS A 9 -0.992 0.122 -0.258 1.00 75.22 H new ATOM 0 HB2 CYS A 9 -1.304 2.913 -1.424 1.00 71.34 H new ATOM 0 HB3 CYS A 9 -2.299 2.283 -0.126 1.00 71.34 H new ATOM 111 N HIS A 10 -3.128 -0.496 -1.357 1.00 2.13 N ATOM 112 CA HIS A 10 -4.316 -0.992 -2.043 1.00 54.34 C ATOM 113 C HIS A 10 -5.573 -0.310 -1.513 1.00 10.30 C ATOM 114 O HIS A 10 -6.535 -0.975 -1.125 1.00 22.23 O ATOM 115 CB HIS A 10 -4.432 -2.506 -1.876 1.00 11.24 C ATOM 116 CG HIS A 10 -3.539 -3.281 -2.795 1.00 71.03 C ATOM 117 ND1 HIS A 10 -3.736 -3.347 -4.159 1.00 14.43 N ATOM 118 CD2 HIS A 10 -2.436 -4.024 -2.540 1.00 2.00 C ATOM 119 CE1 HIS A 10 -2.796 -4.099 -4.701 1.00 62.44 C ATOM 120 NE2 HIS A 10 -1.993 -4.521 -3.740 1.00 13.14 N ATOM 0 H HIS A 10 -3.002 -0.863 -0.414 1.00 2.13 H new ATOM 0 HA HIS A 10 -4.218 -0.759 -3.103 1.00 54.34 H new ATOM 0 HB2 HIS A 10 -4.194 -2.769 -0.845 1.00 11.24 H new ATOM 0 HB3 HIS A 10 -5.466 -2.804 -2.051 1.00 11.24 H new ATOM 0 HD2 HIS A 10 -1.988 -4.194 -1.572 1.00 2.00 H new ATOM 0 HE1 HIS A 10 -2.700 -4.330 -5.752 1.00 62.44 H new ATOM 0 HE2 HIS A 10 -1.177 -5.119 -3.869 1.00 13.14 H new ATOM 147 N ARG A 12 -7.347 1.200 1.247 1.00 73.24 N ATOM 148 CA ARG A 12 -7.351 1.304 2.700 1.00 34.11 C ATOM 149 C ARG A 12 -7.159 -0.065 3.344 1.00 34.32 C ATOM 150 O ARG A 12 -7.451 -0.253 4.525 1.00 14.13 O ATOM 151 CB ARG A 12 -8.661 1.928 3.185 1.00 54.21 C ATOM 152 CG ARG A 12 -8.958 3.281 2.558 1.00 51.34 C ATOM 153 CD ARG A 12 -8.593 4.421 3.496 1.00 14.20 C ATOM 154 NE ARG A 12 -8.692 5.723 2.840 1.00 21.23 N ATOM 155 CZ ARG A 12 -8.263 6.855 3.385 1.00 30.02 C ATOM 156 NH1 ARG A 12 -8.388 8.000 2.726 1.00 74.02 N ATOM 157 NH2 ARG A 12 -7.707 6.847 4.590 1.00 75.22 N ATOM 0 HA ARG A 12 -6.520 1.945 2.995 1.00 34.11 H new ATOM 0 HB2 ARG A 12 -9.482 1.246 2.964 1.00 54.21 H new ATOM 0 HB3 ARG A 12 -8.622 2.040 4.269 1.00 54.21 H new ATOM 0 HG2 ARG A 12 -8.401 3.382 1.627 1.00 51.34 H new ATOM 0 HG3 ARG A 12 -10.016 3.341 2.304 1.00 51.34 H new ATOM 0 HD2 ARG A 12 -9.252 4.401 4.364 1.00 14.20 H new ATOM 0 HD3 ARG A 12 -7.577 4.277 3.864 1.00 14.20 H new ATOM 0 HE ARG A 12 -9.114 5.764 1.912 1.00 21.23 H new ATOM 0 HH11 ARG A 12 -8.814 8.011 1.799 1.00 74.02 H new ATOM 0 HH12 ARG A 12 -8.058 8.869 3.146 1.00 74.02 H new ATOM 0 HH21 ARG A 12 -7.608 5.969 5.100 1.00 75.22 H new ATOM 0 HH22 ARG A 12 -7.378 7.718 5.006 1.00 75.22 H new ATOM 168 N TRP A 13 -6.670 -1.018 2.561 1.00 75.42 N ATOM 169 CA TRP A 13 -6.440 -2.372 3.054 1.00 61.02 C ATOM 170 C TRP A 13 -4.961 -2.602 3.344 1.00 62.22 C ATOM 171 O TRP A 13 -4.549 -2.663 4.503 1.00 64.14 O ATOM 172 CB TRP A 13 -6.938 -3.400 2.037 1.00 53.13 C ATOM 173 CG TRP A 13 -8.363 -3.807 2.254 1.00 13.21 C ATOM 174 CD1 TRP A 13 -9.477 -3.194 1.755 1.00 1.33 C ATOM 175 CD2 TRP A 13 -8.827 -4.919 3.029 1.00 10.43 C ATOM 176 NE1 TRP A 13 -10.606 -3.856 2.172 1.00 23.23 N ATOM 177 CE2 TRP A 13 -10.235 -4.919 2.954 1.00 43.21 C ATOM 178 CE3 TRP A 13 -8.193 -5.915 3.776 1.00 4.24 C ATOM 179 CZ2 TRP A 13 -11.013 -5.875 3.601 1.00 1.41 C ATOM 180 CZ3 TRP A 13 -8.968 -6.862 4.417 1.00 70.43 C ATOM 181 CH2 TRP A 13 -10.366 -6.838 4.325 1.00 71.01 C ATOM 0 H TRP A 13 -6.424 -0.879 1.581 1.00 75.42 H new ATOM 0 HA TRP A 13 -6.997 -2.492 3.983 1.00 61.02 H new ATOM 0 HB2 TRP A 13 -6.834 -2.987 1.033 1.00 53.13 H new ATOM 0 HB3 TRP A 13 -6.303 -4.285 2.085 1.00 53.13 H new ATOM 0 HD1 TRP A 13 -9.471 -2.317 1.125 1.00 1.33 H new ATOM 0 HE1 TRP A 13 -11.565 -3.598 1.938 1.00 23.23 H new ATOM 0 HE3 TRP A 13 -7.116 -5.944 3.851 1.00 4.24 H new ATOM 0 HZ2 TRP A 13 -12.091 -5.857 3.533 1.00 1.41 H new ATOM 0 HZ3 TRP A 13 -8.488 -7.635 4.999 1.00 70.43 H new ATOM 0 HH2 TRP A 13 -10.944 -7.594 4.836 1.00 71.01 H new ATOM 191 N ARG A 14 -4.166 -2.728 2.287 1.00 41.50 N ATOM 192 CA ARG A 14 -2.733 -2.951 2.429 1.00 71.20 C ATOM 193 C ARG A 14 -1.953 -1.667 2.164 1.00 23.22 C ATOM 194 O ARG A 14 -2.386 -0.815 1.389 1.00 62.05 O ATOM 195 CB ARG A 14 -2.269 -4.049 1.470 1.00 23.41 C ATOM 196 CG ARG A 14 -1.098 -4.863 1.997 1.00 41.33 C ATOM 197 CD ARG A 14 0.233 -4.262 1.571 1.00 63.12 C ATOM 198 NE ARG A 14 1.274 -5.277 1.438 1.00 34.41 N ATOM 199 CZ ARG A 14 1.793 -5.937 2.467 1.00 34.32 C ATOM 200 NH1 ARG A 14 2.737 -6.847 2.265 1.00 33.31 N ATOM 201 NH2 ARG A 14 1.369 -5.691 3.699 1.00 34.33 N ATOM 0 H ARG A 14 -4.491 -2.679 1.321 1.00 41.50 H new ATOM 0 HA ARG A 14 -2.540 -3.267 3.454 1.00 71.20 H new ATOM 0 HB2 ARG A 14 -3.104 -4.719 1.267 1.00 23.41 H new ATOM 0 HB3 ARG A 14 -1.987 -3.595 0.520 1.00 23.41 H new ATOM 0 HG2 ARG A 14 -1.146 -4.910 3.085 1.00 41.33 H new ATOM 0 HG3 ARG A 14 -1.170 -5.887 1.630 1.00 41.33 H new ATOM 0 HD2 ARG A 14 0.109 -3.743 0.620 1.00 63.12 H new ATOM 0 HD3 ARG A 14 0.545 -3.517 2.303 1.00 63.12 H new ATOM 0 HE ARG A 14 1.622 -5.491 0.503 1.00 34.41 H new ATOM 0 HH11 ARG A 14 3.065 -7.040 1.319 1.00 33.31 H new ATOM 0 HH12 ARG A 14 3.135 -7.353 3.056 1.00 33.31 H new ATOM 0 HH21 ARG A 14 0.642 -4.993 3.858 1.00 34.33 H new ATOM 0 HH22 ARG A 14 1.770 -6.200 4.487 1.00 34.33 H new