USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 105 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 Set 1.1: A 3 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 7 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 9 CYS SG : rot 19:sc= 0.834 USER MOD Set 1.4: A 13 CYS SG : rot 146:sc= -0.33 USER MOD Set 1.5: A 19 CYS SG : rot 180:sc= -1.45 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 3 -1.535 -4.292 -4.307 1.00 40.23 N ATOM 18 CA CYS A 3 -1.327 -3.980 -2.926 1.00 11.34 C ATOM 19 C CYS A 3 -2.597 -3.490 -2.206 1.00 23.34 C ATOM 20 O CYS A 3 -3.431 -2.782 -2.769 1.00 21.01 O ATOM 21 CB CYS A 3 -0.215 -2.952 -2.811 1.00 44.41 C ATOM 22 SG CYS A 3 1.314 -3.422 -3.664 1.00 11.43 S ATOM 0 HA CYS A 3 -1.044 -4.905 -2.424 1.00 11.34 H new ATOM 0 HB2 CYS A 3 -0.568 -2.003 -3.216 1.00 44.41 H new ATOM 0 HB3 CYS A 3 0.005 -2.787 -1.756 1.00 44.41 H new ATOM 0 HG CYS A 3 2.201 -2.484 -3.512 1.00 11.43 H new ATOM 27 N ASP A 4 -2.710 -3.911 -0.978 1.00 15.31 N ATOM 28 CA ASP A 4 -3.766 -3.524 -0.065 1.00 52.41 C ATOM 29 C ASP A 4 -3.081 -3.430 1.292 1.00 31.12 C ATOM 30 O ASP A 4 -1.826 -3.520 1.351 1.00 55.11 O ATOM 31 CB ASP A 4 -4.849 -4.632 -0.043 1.00 4.45 C ATOM 32 CG ASP A 4 -6.119 -4.261 0.706 1.00 14.45 C ATOM 33 OD1 ASP A 4 -6.200 -4.498 1.922 1.00 53.22 O ATOM 34 OD2 ASP A 4 -7.061 -3.738 0.080 1.00 63.35 O ATOM 0 H ASP A 4 -2.044 -4.561 -0.561 1.00 15.31 H new ATOM 0 HA ASP A 4 -4.253 -2.590 -0.344 1.00 52.41 H new ATOM 0 HB2 ASP A 4 -5.110 -4.887 -1.070 1.00 4.45 H new ATOM 0 HB3 ASP A 4 -4.424 -5.528 0.410 1.00 4.45 H new ATOM 39 N ASP A 5 -3.834 -3.310 2.364 1.00 61.21 N ATOM 40 CA ASP A 5 -3.253 -3.287 3.706 1.00 42.11 C ATOM 41 C ASP A 5 -2.831 -4.675 4.026 1.00 50.45 C ATOM 42 O ASP A 5 -1.841 -4.903 4.696 1.00 11.53 O ATOM 43 CB ASP A 5 -4.235 -2.798 4.765 1.00 45.41 C ATOM 44 CG ASP A 5 -3.633 -2.846 6.163 1.00 41.14 C ATOM 45 OD1 ASP A 5 -2.841 -1.950 6.520 1.00 71.45 O ATOM 46 OD2 ASP A 5 -3.945 -3.778 6.927 1.00 11.42 O ATOM 0 H ASP A 5 -4.850 -3.226 2.342 1.00 61.21 H new ATOM 0 HA ASP A 5 -2.415 -2.590 3.714 1.00 42.11 H new ATOM 0 HB2 ASP A 5 -4.538 -1.777 4.535 1.00 45.41 H new ATOM 0 HB3 ASP A 5 -5.135 -3.412 4.736 1.00 45.41 H new ATOM 51 N LYS A 6 -3.554 -5.614 3.434 1.00 72.24 N ATOM 52 CA LYS A 6 -3.258 -7.029 3.533 1.00 21.21 C ATOM 53 C LYS A 6 -1.910 -7.353 2.873 1.00 2.43 C ATOM 54 O LYS A 6 -1.376 -8.438 3.032 1.00 5.34 O ATOM 55 CB LYS A 6 -4.365 -7.834 2.879 1.00 35.21 C ATOM 56 CG LYS A 6 -5.710 -7.647 3.548 1.00 32.22 C ATOM 57 CD LYS A 6 -6.761 -8.455 2.856 1.00 71.31 C ATOM 58 CE LYS A 6 -8.144 -8.210 3.456 1.00 53.44 C ATOM 59 NZ LYS A 6 -9.199 -9.008 2.790 1.00 65.22 N ATOM 0 H LYS A 6 -4.374 -5.408 2.864 1.00 72.24 H new ATOM 0 HA LYS A 6 -3.194 -7.296 4.588 1.00 21.21 H new ATOM 0 HB2 LYS A 6 -4.444 -7.547 1.831 1.00 35.21 H new ATOM 0 HB3 LYS A 6 -4.099 -8.891 2.901 1.00 35.21 H new ATOM 0 HG2 LYS A 6 -5.646 -7.945 4.595 1.00 32.22 H new ATOM 0 HG3 LYS A 6 -5.986 -6.593 3.533 1.00 32.22 H new ATOM 0 HD2 LYS A 6 -6.774 -8.204 1.795 1.00 71.31 H new ATOM 0 HD3 LYS A 6 -6.514 -9.514 2.930 1.00 71.31 H new ATOM 0 HE2 LYS A 6 -8.124 -8.454 4.518 1.00 53.44 H new ATOM 0 HE3 LYS A 6 -8.389 -7.151 3.376 1.00 53.44 H new ATOM 0 HZ1 LYS A 6 -10.118 -8.807 3.233 1.00 65.22 H new ATOM 0 HZ2 LYS A 6 -9.238 -8.758 1.781 1.00 65.22 H new ATOM 0 HZ3 LYS A 6 -8.982 -10.020 2.888 1.00 65.22 H new ATOM 73 N CYS A 7 -1.368 -6.387 2.130 1.00 23.32 N ATOM 74 CA CYS A 7 -0.085 -6.561 1.491 1.00 64.30 C ATOM 75 C CYS A 7 1.007 -6.031 2.395 1.00 32.20 C ATOM 76 O CYS A 7 2.187 -6.318 2.199 1.00 64.41 O ATOM 77 CB CYS A 7 -0.020 -5.804 0.167 1.00 11.31 C ATOM 78 SG CYS A 7 1.277 -6.399 -0.890 1.00 53.12 S ATOM 0 H CYS A 7 -1.805 -5.481 1.963 1.00 23.32 H new ATOM 0 HA CYS A 7 0.052 -7.626 1.301 1.00 64.30 H new ATOM 0 HB2 CYS A 7 -0.976 -5.896 -0.348 1.00 11.31 H new ATOM 0 HB3 CYS A 7 0.134 -4.743 0.365 1.00 11.31 H new ATOM 0 HG CYS A 7 1.280 -5.719 -1.998 1.00 53.12 H new ATOM 83 N GLY A 8 0.627 -5.196 3.335 1.00 72.13 N ATOM 84 CA GLY A 8 1.595 -4.623 4.227 1.00 12.41 C ATOM 85 C GLY A 8 2.212 -3.418 3.593 1.00 33.22 C ATOM 86 O GLY A 8 3.319 -3.041 3.898 1.00 45.15 O ATOM 0 H GLY A 8 -0.337 -4.904 3.497 1.00 72.13 H new ATOM 0 HA2 GLY A 8 1.119 -4.347 5.168 1.00 12.41 H new ATOM 0 HA3 GLY A 8 2.366 -5.357 4.463 1.00 12.41 H new ATOM 90 N CYS A 9 1.494 -2.847 2.657 1.00 35.54 N ATOM 91 CA CYS A 9 1.907 -1.674 1.980 1.00 53.45 C ATOM 92 C CYS A 9 0.975 -0.526 2.322 1.00 44.22 C ATOM 93 O CYS A 9 -0.013 -0.716 3.049 1.00 43.12 O ATOM 94 CB CYS A 9 1.872 -1.919 0.485 1.00 1.33 C ATOM 95 SG CYS A 9 3.377 -2.578 -0.261 1.00 74.21 S ATOM 0 H CYS A 9 0.589 -3.204 2.349 1.00 35.54 H new ATOM 0 HA CYS A 9 2.921 -1.419 2.289 1.00 53.45 H new ATOM 0 HB2 CYS A 9 1.056 -2.609 0.272 1.00 1.33 H new ATOM 0 HB3 CYS A 9 1.631 -0.978 -0.009 1.00 1.33 H new ATOM 0 HG CYS A 9 4.121 -3.111 0.662 1.00 74.21 H new ATOM 100 N ALA A 10 1.302 0.645 1.804 1.00 43.04 N ATOM 101 CA ALA A 10 0.457 1.817 1.913 1.00 34.45 C ATOM 102 C ALA A 10 -0.827 1.559 1.153 1.00 41.42 C ATOM 103 O ALA A 10 -0.850 0.709 0.237 1.00 43.43 O ATOM 104 CB ALA A 10 1.172 3.025 1.328 1.00 10.53 C ATOM 0 H ALA A 10 2.169 0.809 1.292 1.00 43.04 H new ATOM 0 HA ALA A 10 0.233 2.018 2.961 1.00 34.45 H new ATOM 0 HB1 ALA A 10 0.532 3.903 1.413 1.00 10.53 H new ATOM 0 HB2 ALA A 10 2.100 3.198 1.874 1.00 10.53 H new ATOM 0 HB3 ALA A 10 1.398 2.841 0.278 1.00 10.53 H new ATOM 110 N VAL A 11 -1.884 2.230 1.534 1.00 23.31 N ATOM 111 CA VAL A 11 -3.170 2.061 0.893 1.00 74.41 C ATOM 112 C VAL A 11 -3.803 3.436 0.642 1.00 22.23 C ATOM 113 O VAL A 11 -4.235 4.097 1.590 1.00 21.03 O ATOM 114 CB VAL A 11 -4.156 1.215 1.758 1.00 71.52 C ATOM 115 CG1 VAL A 11 -5.433 0.908 0.986 1.00 50.45 C ATOM 116 CG2 VAL A 11 -3.511 -0.065 2.248 1.00 40.24 C ATOM 0 H VAL A 11 -1.881 2.909 2.296 1.00 23.31 H new ATOM 0 HA VAL A 11 -2.995 1.532 -0.044 1.00 74.41 H new ATOM 0 HB VAL A 11 -4.416 1.813 2.632 1.00 71.52 H new ATOM 0 HG11 VAL A 11 -6.103 0.318 1.611 1.00 50.45 H new ATOM 0 HG12 VAL A 11 -5.924 1.841 0.709 1.00 50.45 H new ATOM 0 HG13 VAL A 11 -5.187 0.345 0.085 1.00 50.45 H new ATOM 0 HG21 VAL A 11 -4.228 -0.628 2.847 1.00 40.24 H new ATOM 0 HG22 VAL A 11 -3.201 -0.666 1.393 1.00 40.24 H new ATOM 0 HG23 VAL A 11 -2.640 0.177 2.857 1.00 40.24 H new ATOM 126 N PRO A 12 -3.882 3.893 -0.618 1.00 23.43 N ATOM 127 CA PRO A 12 -3.377 3.153 -1.784 1.00 24.34 C ATOM 128 C PRO A 12 -1.846 3.210 -1.848 1.00 70.41 C ATOM 129 O PRO A 12 -1.222 4.148 -1.329 1.00 2.02 O ATOM 130 CB PRO A 12 -3.985 3.913 -2.969 1.00 65.33 C ATOM 131 CG PRO A 12 -4.154 5.305 -2.470 1.00 22.33 C ATOM 132 CD PRO A 12 -4.489 5.180 -1.010 1.00 40.14 C ATOM 0 HA PRO A 12 -3.641 2.096 -1.762 1.00 24.34 H new ATOM 0 HB2 PRO A 12 -3.330 3.880 -3.840 1.00 65.33 H new ATOM 0 HB3 PRO A 12 -4.939 3.481 -3.271 1.00 65.33 H new ATOM 0 HG2 PRO A 12 -3.242 5.885 -2.614 1.00 22.33 H new ATOM 0 HG3 PRO A 12 -4.948 5.820 -3.010 1.00 22.33 H new ATOM 0 HD2 PRO A 12 -4.078 6.008 -0.433 1.00 40.14 H new ATOM 0 HD3 PRO A 12 -5.566 5.181 -0.845 1.00 40.14 H new ATOM 140 N CYS A 13 -1.254 2.216 -2.424 1.00 5.51 N ATOM 141 CA CYS A 13 0.165 2.172 -2.536 1.00 12.21 C ATOM 142 C CYS A 13 0.564 2.897 -3.818 1.00 72.30 C ATOM 143 O CYS A 13 -0.067 2.690 -4.855 1.00 61.35 O ATOM 144 CB CYS A 13 0.661 0.713 -2.525 1.00 1.50 C ATOM 145 SG CYS A 13 2.450 0.546 -2.472 1.00 54.14 S ATOM 0 H CYS A 13 -1.739 1.415 -2.829 1.00 5.51 H new ATOM 0 HA CYS A 13 0.631 2.669 -1.685 1.00 12.21 H new ATOM 0 HB2 CYS A 13 0.233 0.202 -1.662 1.00 1.50 H new ATOM 0 HB3 CYS A 13 0.286 0.206 -3.414 1.00 1.50 H new ATOM 0 HG CYS A 13 2.767 -0.506 -1.777 1.00 54.14 H new ATOM 150 N PRO A 14 1.589 3.770 -3.777 1.00 74.13 N ATOM 151 CA PRO A 14 1.992 4.546 -4.955 1.00 72.22 C ATOM 152 C PRO A 14 2.658 3.675 -6.023 1.00 22.35 C ATOM 153 O PRO A 14 2.444 3.862 -7.230 1.00 75.02 O ATOM 154 CB PRO A 14 2.996 5.574 -4.402 1.00 64.12 C ATOM 155 CG PRO A 14 2.915 5.473 -2.911 1.00 64.54 C ATOM 156 CD PRO A 14 2.421 4.088 -2.601 1.00 61.43 C ATOM 0 HA PRO A 14 1.132 5.001 -5.446 1.00 72.22 H new ATOM 0 HB2 PRO A 14 4.006 5.360 -4.753 1.00 64.12 H new ATOM 0 HB3 PRO A 14 2.748 6.581 -4.738 1.00 64.12 H new ATOM 0 HG2 PRO A 14 3.891 5.647 -2.457 1.00 64.54 H new ATOM 0 HG3 PRO A 14 2.237 6.225 -2.508 1.00 64.54 H new ATOM 0 HD2 PRO A 14 3.243 3.382 -2.483 1.00 61.43 H new ATOM 0 HD3 PRO A 14 1.843 4.061 -1.677 1.00 61.43 H new ATOM 164 N GLY A 15 3.439 2.718 -5.576 1.00 41.43 N ATOM 165 CA GLY A 15 4.144 1.849 -6.488 1.00 61.41 C ATOM 166 C GLY A 15 5.573 2.291 -6.644 1.00 33.55 C ATOM 167 O GLY A 15 5.838 3.448 -7.005 1.00 45.22 O ATOM 0 H GLY A 15 3.601 2.523 -4.588 1.00 41.43 H new ATOM 0 HA2 GLY A 15 4.113 0.824 -6.119 1.00 61.41 H new ATOM 0 HA3 GLY A 15 3.649 1.853 -7.459 1.00 61.41 H new ATOM 171 N GLY A 16 6.499 1.392 -6.397 1.00 32.42 N ATOM 172 CA GLY A 16 7.901 1.750 -6.373 1.00 43.31 C ATOM 173 C GLY A 16 8.221 2.488 -5.092 1.00 2.14 C ATOM 174 O GLY A 16 8.784 1.917 -4.151 1.00 42.33 O ATOM 0 H GLY A 16 6.308 0.408 -6.210 1.00 32.42 H new ATOM 0 HA2 GLY A 16 8.516 0.853 -6.450 1.00 43.31 H new ATOM 0 HA3 GLY A 16 8.141 2.375 -7.233 1.00 43.31 H new ATOM 178 N THR A 17 7.822 3.723 -5.043 1.00 74.43 N ATOM 179 CA THR A 17 7.951 4.530 -3.883 1.00 42.32 C ATOM 180 C THR A 17 6.785 4.177 -2.974 1.00 35.31 C ATOM 181 O THR A 17 5.662 3.987 -3.452 1.00 43.43 O ATOM 182 CB THR A 17 7.877 6.005 -4.282 1.00 73.24 C ATOM 183 OG1 THR A 17 8.847 6.252 -5.309 1.00 15.55 O ATOM 184 CG2 THR A 17 8.162 6.908 -3.102 1.00 5.22 C ATOM 0 H THR A 17 7.388 4.203 -5.832 1.00 74.43 H new ATOM 0 HA THR A 17 8.902 4.359 -3.379 1.00 42.32 H new ATOM 0 HB THR A 17 6.870 6.220 -4.640 1.00 73.24 H new ATOM 0 HG1 THR A 17 8.809 7.194 -5.575 1.00 15.55 H new ATOM 0 HG21 THR A 17 8.102 7.949 -3.418 1.00 5.22 H new ATOM 0 HG22 THR A 17 7.428 6.724 -2.317 1.00 5.22 H new ATOM 0 HG23 THR A 17 9.162 6.702 -2.719 1.00 5.22 H new ATOM 192 N GLY A 18 7.058 3.992 -1.702 1.00 74.32 N ATOM 193 CA GLY A 18 6.029 3.602 -0.764 1.00 14.13 C ATOM 194 C GLY A 18 5.677 2.149 -0.936 1.00 65.11 C ATOM 195 O GLY A 18 4.737 1.614 -0.323 1.00 3.44 O ATOM 0 H GLY A 18 7.985 4.105 -1.293 1.00 74.32 H new ATOM 0 HA2 GLY A 18 6.372 3.780 0.255 1.00 14.13 H new ATOM 0 HA3 GLY A 18 5.141 4.217 -0.914 1.00 14.13 H new ATOM 199 N CYS A 19 6.424 1.477 -1.765 1.00 60.14 N ATOM 200 CA CYS A 19 6.127 0.151 -2.029 1.00 10.14 C ATOM 201 C CYS A 19 6.957 -0.760 -1.179 1.00 41.40 C ATOM 202 O CYS A 19 7.984 -1.274 -1.604 1.00 11.23 O ATOM 203 CB CYS A 19 6.269 -0.209 -3.490 1.00 21.25 C ATOM 204 SG CYS A 19 5.591 -1.815 -3.856 1.00 55.03 S ATOM 0 H CYS A 19 7.237 1.850 -2.256 1.00 60.14 H new ATOM 0 HA CYS A 19 5.076 0.015 -1.775 1.00 10.14 H new ATOM 0 HB2 CYS A 19 5.766 0.543 -4.098 1.00 21.25 H new ATOM 0 HB3 CYS A 19 7.323 -0.190 -3.766 1.00 21.25 H new ATOM 0 HG CYS A 19 5.739 -2.070 -5.122 1.00 55.03 H new ATOM 209 N ARG A 20 6.521 -0.946 0.029 1.00 4.32 N ATOM 210 CA ARG A 20 7.143 -1.880 0.905 1.00 34.42 C ATOM 211 C ARG A 20 6.692 -3.293 0.570 1.00 13.21 C ATOM 212 O ARG A 20 5.810 -3.879 1.188 1.00 32.05 O ATOM 213 CB ARG A 20 6.986 -1.500 2.384 1.00 60.32 C ATOM 214 CG ARG A 20 5.573 -1.158 2.803 1.00 34.35 C ATOM 215 CD ARG A 20 5.519 -0.739 4.255 1.00 51.44 C ATOM 216 NE ARG A 20 5.906 -1.825 5.153 1.00 53.14 N ATOM 217 CZ ARG A 20 6.298 -1.676 6.415 1.00 60.12 C ATOM 218 NH1 ARG A 20 6.420 -0.459 6.946 1.00 50.03 N ATOM 219 NH2 ARG A 20 6.559 -2.755 7.148 1.00 52.41 N ATOM 0 H ARG A 20 5.724 -0.453 0.432 1.00 4.32 H new ATOM 0 HA ARG A 20 8.220 -1.847 0.740 1.00 34.42 H new ATOM 0 HB2 ARG A 20 7.342 -2.328 2.997 1.00 60.32 H new ATOM 0 HB3 ARG A 20 7.630 -0.646 2.596 1.00 60.32 H new ATOM 0 HG2 ARG A 20 5.189 -0.354 2.175 1.00 34.35 H new ATOM 0 HG3 ARG A 20 4.926 -2.021 2.647 1.00 34.35 H new ATOM 0 HD2 ARG A 20 6.180 0.113 4.411 1.00 51.44 H new ATOM 0 HD3 ARG A 20 4.510 -0.409 4.500 1.00 51.44 H new ATOM 0 HE ARG A 20 5.873 -2.774 4.782 1.00 53.14 H new ATOM 0 HH11 ARG A 20 6.212 0.366 6.383 1.00 50.03 H new ATOM 0 HH12 ARG A 20 6.721 -0.353 7.915 1.00 50.03 H new ATOM 0 HH21 ARG A 20 6.458 -3.685 6.741 1.00 52.41 H new ATOM 0 HH22 ARG A 20 6.860 -2.653 8.117 1.00 52.41 H new ATOM 233 N CYS A 21 7.135 -3.693 -0.571 1.00 43.41 N ATOM 234 CA CYS A 21 7.017 -5.047 -1.047 1.00 14.52 C ATOM 235 C CYS A 21 8.413 -5.638 -0.935 1.00 31.14 C ATOM 236 O CYS A 21 8.621 -6.691 -0.327 1.00 31.25 O ATOM 237 CB CYS A 21 6.546 -5.063 -2.512 1.00 15.05 C ATOM 238 SG CYS A 21 4.967 -5.914 -2.852 1.00 62.43 S ATOM 0 H CYS A 21 7.607 -3.073 -1.229 1.00 43.41 H new ATOM 0 HA CYS A 21 6.287 -5.616 -0.471 1.00 14.52 H new ATOM 0 HB2 CYS A 21 6.458 -4.031 -2.853 1.00 15.05 H new ATOM 0 HB3 CYS A 21 7.323 -5.533 -3.115 1.00 15.05 H new ATOM 0 HG CYS A 21 4.701 -5.843 -4.122 1.00 62.43 H new