USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=8 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 180:sc= -0.473 USER MOD Set 1.4: A 13 CYS SG : rot 180:sc= -0.743 USER MOD Set 1.5: A 19 CYS SG : rot -13:sc= -4.25! USER MOD Single : A 6 LYS NZ :NH3+ 146:sc= 1.25 (180deg=-0.156) USER MOD Single : A 17 THR OG1 : rot -90:sc= 0.0168 USER MOD Single : A 21 CYS SG : rot 37:sc= 0.312 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 3 -1.275 -4.360 -4.549 1.00 3.32 N ATOM 18 CA CYS A 3 -1.263 -4.358 -3.129 1.00 73.04 C ATOM 19 C CYS A 3 -2.651 -4.110 -2.535 1.00 74.42 C ATOM 20 O CYS A 3 -3.543 -3.592 -3.199 1.00 45.24 O ATOM 21 CB CYS A 3 -0.287 -3.292 -2.696 1.00 61.14 C ATOM 22 SG CYS A 3 1.360 -3.591 -3.336 1.00 1.54 S ATOM 0 HA CYS A 3 -0.959 -5.338 -2.762 1.00 73.04 H new ATOM 0 HB2 CYS A 3 -0.638 -2.318 -3.038 1.00 61.14 H new ATOM 0 HB3 CYS A 3 -0.252 -3.253 -1.607 1.00 61.14 H new ATOM 0 HG CYS A 3 2.159 -2.646 -2.937 1.00 1.54 H new ATOM 27 N ASP A 4 -2.796 -4.472 -1.286 1.00 42.35 N ATOM 28 CA ASP A 4 -4.025 -4.326 -0.527 1.00 72.13 C ATOM 29 C ASP A 4 -3.609 -3.886 0.870 1.00 2.11 C ATOM 30 O ASP A 4 -2.398 -3.734 1.137 1.00 62.32 O ATOM 31 CB ASP A 4 -4.712 -5.702 -0.438 1.00 41.25 C ATOM 32 CG ASP A 4 -6.097 -5.703 0.176 1.00 41.15 C ATOM 33 OD1 ASP A 4 -6.206 -5.840 1.413 1.00 72.04 O ATOM 34 OD2 ASP A 4 -7.091 -5.585 -0.569 1.00 53.32 O ATOM 0 H ASP A 4 -2.040 -4.891 -0.745 1.00 42.35 H new ATOM 0 HA ASP A 4 -4.708 -3.611 -0.986 1.00 72.13 H new ATOM 0 HB2 ASP A 4 -4.779 -6.120 -1.442 1.00 41.25 H new ATOM 0 HB3 ASP A 4 -4.076 -6.369 0.144 1.00 41.25 H new ATOM 39 N ASP A 5 -4.559 -3.737 1.745 1.00 12.03 N ATOM 40 CA ASP A 5 -4.326 -3.385 3.149 1.00 72.14 C ATOM 41 C ASP A 5 -3.703 -4.564 3.835 1.00 45.21 C ATOM 42 O ASP A 5 -2.798 -4.431 4.660 1.00 1.31 O ATOM 43 CB ASP A 5 -5.646 -3.015 3.843 1.00 61.52 C ATOM 44 CG ASP A 5 -5.547 -3.052 5.362 1.00 52.20 C ATOM 45 OD1 ASP A 5 -5.056 -2.093 5.981 1.00 51.43 O ATOM 46 OD2 ASP A 5 -5.988 -4.061 5.964 1.00 14.51 O ATOM 0 H ASP A 5 -5.546 -3.855 1.516 1.00 12.03 H new ATOM 0 HA ASP A 5 -3.663 -2.521 3.202 1.00 72.14 H new ATOM 0 HB2 ASP A 5 -5.949 -2.017 3.528 1.00 61.52 H new ATOM 0 HB3 ASP A 5 -6.427 -3.703 3.518 1.00 61.52 H new ATOM 51 N LYS A 6 -4.130 -5.740 3.417 1.00 30.14 N ATOM 52 CA LYS A 6 -3.604 -6.977 3.947 1.00 1.02 C ATOM 53 C LYS A 6 -2.210 -7.249 3.415 1.00 60.42 C ATOM 54 O LYS A 6 -1.527 -8.167 3.866 1.00 12.22 O ATOM 55 CB LYS A 6 -4.531 -8.135 3.654 1.00 3.30 C ATOM 56 CG LYS A 6 -5.836 -8.181 4.459 1.00 13.42 C ATOM 57 CD LYS A 6 -5.644 -8.668 5.914 1.00 74.44 C ATOM 58 CE LYS A 6 -5.246 -7.581 6.922 1.00 72.52 C ATOM 59 NZ LYS A 6 -6.289 -6.545 7.084 1.00 2.10 N ATOM 0 H LYS A 6 -4.848 -5.862 2.703 1.00 30.14 H new ATOM 0 HA LYS A 6 -3.535 -6.871 5.030 1.00 1.02 H new ATOM 0 HB2 LYS A 6 -4.784 -8.111 2.594 1.00 3.30 H new ATOM 0 HB3 LYS A 6 -3.987 -9.063 3.831 1.00 3.30 H new ATOM 0 HG2 LYS A 6 -6.281 -7.186 4.473 1.00 13.42 H new ATOM 0 HG3 LYS A 6 -6.543 -8.839 3.954 1.00 13.42 H new ATOM 0 HD2 LYS A 6 -6.572 -9.130 6.251 1.00 74.44 H new ATOM 0 HD3 LYS A 6 -4.880 -9.445 5.922 1.00 74.44 H new ATOM 0 HE2 LYS A 6 -5.045 -8.043 7.889 1.00 72.52 H new ATOM 0 HE3 LYS A 6 -4.319 -7.110 6.595 1.00 72.52 H new ATOM 0 HZ1 LYS A 6 -6.293 -6.208 8.068 1.00 2.10 H new ATOM 0 HZ2 LYS A 6 -6.089 -5.749 6.446 1.00 2.10 H new ATOM 0 HZ3 LYS A 6 -7.219 -6.949 6.852 1.00 2.10 H new ATOM 73 N CYS A 7 -1.781 -6.428 2.477 1.00 31.31 N ATOM 74 CA CYS A 7 -0.458 -6.543 1.943 1.00 34.03 C ATOM 75 C CYS A 7 0.494 -5.817 2.870 1.00 31.10 C ATOM 76 O CYS A 7 1.709 -5.954 2.753 1.00 50.22 O ATOM 77 CB CYS A 7 -0.373 -5.931 0.547 1.00 73.34 C ATOM 78 SG CYS A 7 0.961 -6.582 -0.429 1.00 43.21 S ATOM 0 H CYS A 7 -2.339 -5.675 2.074 1.00 31.31 H new ATOM 0 HA CYS A 7 -0.195 -7.598 1.865 1.00 34.03 H new ATOM 0 HB2 CYS A 7 -1.314 -6.104 0.025 1.00 73.34 H new ATOM 0 HB3 CYS A 7 -0.253 -4.851 0.638 1.00 73.34 H new ATOM 0 HG CYS A 7 0.962 -6.013 -1.598 1.00 43.21 H new ATOM 83 N GLY A 8 -0.065 -4.964 3.731 1.00 53.31 N ATOM 84 CA GLY A 8 0.744 -4.262 4.707 1.00 13.24 C ATOM 85 C GLY A 8 1.318 -3.037 4.094 1.00 3.34 C ATOM 86 O GLY A 8 2.191 -2.383 4.642 1.00 30.14 O ATOM 0 H GLY A 8 -1.062 -4.750 3.766 1.00 53.31 H new ATOM 0 HA2 GLY A 8 0.138 -3.997 5.573 1.00 13.24 H new ATOM 0 HA3 GLY A 8 1.544 -4.910 5.064 1.00 13.24 H new ATOM 90 N CYS A 9 0.816 -2.745 2.930 1.00 20.03 N ATOM 91 CA CYS A 9 1.207 -1.632 2.182 1.00 10.24 C ATOM 92 C CYS A 9 0.142 -0.561 2.270 1.00 4.03 C ATOM 93 O CYS A 9 -0.952 -0.796 2.810 1.00 11.52 O ATOM 94 CB CYS A 9 1.375 -2.038 0.743 1.00 2.44 C ATOM 95 SG CYS A 9 2.967 -2.738 0.267 1.00 43.22 S ATOM 0 H CYS A 9 0.097 -3.309 2.477 1.00 20.03 H new ATOM 0 HA CYS A 9 2.148 -1.245 2.573 1.00 10.24 H new ATOM 0 HB2 CYS A 9 0.600 -2.767 0.505 1.00 2.44 H new ATOM 0 HB3 CYS A 9 1.191 -1.162 0.121 1.00 2.44 H new ATOM 0 HG CYS A 9 2.949 -3.036 -0.998 1.00 43.22 H new ATOM 100 N ALA A 10 0.464 0.585 1.744 1.00 62.40 N ATOM 101 CA ALA A 10 -0.468 1.686 1.636 1.00 33.35 C ATOM 102 C ALA A 10 -1.513 1.344 0.586 1.00 4.22 C ATOM 103 O ALA A 10 -1.286 0.444 -0.248 1.00 13.15 O ATOM 104 CB ALA A 10 0.279 2.945 1.248 1.00 1.43 C ATOM 0 H ALA A 10 1.391 0.791 1.371 1.00 62.40 H new ATOM 0 HA ALA A 10 -0.962 1.856 2.593 1.00 33.35 H new ATOM 0 HB1 ALA A 10 -0.424 3.774 1.167 1.00 1.43 H new ATOM 0 HB2 ALA A 10 1.025 3.175 2.009 1.00 1.43 H new ATOM 0 HB3 ALA A 10 0.774 2.793 0.289 1.00 1.43 H new ATOM 110 N VAL A 11 -2.645 2.006 0.634 1.00 35.44 N ATOM 111 CA VAL A 11 -3.726 1.765 -0.304 1.00 41.34 C ATOM 112 C VAL A 11 -4.384 3.110 -0.683 1.00 12.20 C ATOM 113 O VAL A 11 -5.011 3.748 0.166 1.00 72.55 O ATOM 114 CB VAL A 11 -4.819 0.821 0.294 1.00 43.22 C ATOM 115 CG1 VAL A 11 -5.915 0.553 -0.728 1.00 72.41 C ATOM 116 CG2 VAL A 11 -4.219 -0.500 0.791 1.00 31.34 C ATOM 0 H VAL A 11 -2.847 2.729 1.324 1.00 35.44 H new ATOM 0 HA VAL A 11 -3.300 1.280 -1.182 1.00 41.34 H new ATOM 0 HB VAL A 11 -5.255 1.331 1.153 1.00 43.22 H new ATOM 0 HG11 VAL A 11 -6.666 -0.106 -0.292 1.00 72.41 H new ATOM 0 HG12 VAL A 11 -6.382 1.495 -1.016 1.00 72.41 H new ATOM 0 HG13 VAL A 11 -5.483 0.078 -1.609 1.00 72.41 H new ATOM 0 HG21 VAL A 11 -5.011 -1.128 1.199 1.00 31.34 H new ATOM 0 HG22 VAL A 11 -3.738 -1.016 -0.040 1.00 31.34 H new ATOM 0 HG23 VAL A 11 -3.481 -0.295 1.567 1.00 31.34 H new ATOM 126 N PRO A 12 -4.257 3.562 -1.947 1.00 34.33 N ATOM 127 CA PRO A 12 -3.524 2.846 -2.992 1.00 32.12 C ATOM 128 C PRO A 12 -2.022 2.966 -2.768 1.00 72.54 C ATOM 129 O PRO A 12 -1.522 4.015 -2.343 1.00 52.34 O ATOM 130 CB PRO A 12 -3.928 3.579 -4.275 1.00 11.21 C ATOM 131 CG PRO A 12 -4.255 4.961 -3.830 1.00 12.13 C ATOM 132 CD PRO A 12 -4.836 4.824 -2.451 1.00 2.23 C ATOM 0 HA PRO A 12 -3.750 1.780 -3.016 1.00 32.12 H new ATOM 0 HB2 PRO A 12 -3.118 3.578 -5.004 1.00 11.21 H new ATOM 0 HB3 PRO A 12 -4.785 3.102 -4.751 1.00 11.21 H new ATOM 0 HG2 PRO A 12 -3.364 5.588 -3.818 1.00 12.13 H new ATOM 0 HG3 PRO A 12 -4.967 5.432 -4.508 1.00 12.13 H new ATOM 0 HD2 PRO A 12 -4.566 5.669 -1.818 1.00 2.23 H new ATOM 0 HD3 PRO A 12 -5.925 4.782 -2.478 1.00 2.23 H new ATOM 140 N CYS A 13 -1.317 1.910 -3.009 1.00 34.32 N ATOM 141 CA CYS A 13 0.087 1.916 -2.784 1.00 11.23 C ATOM 142 C CYS A 13 0.805 2.678 -3.918 1.00 12.44 C ATOM 143 O CYS A 13 0.555 2.421 -5.101 1.00 53.45 O ATOM 144 CB CYS A 13 0.590 0.488 -2.614 1.00 3.22 C ATOM 145 SG CYS A 13 2.276 0.371 -2.088 1.00 20.45 S ATOM 0 H CYS A 13 -1.693 1.030 -3.363 1.00 34.32 H new ATOM 0 HA CYS A 13 0.314 2.446 -1.859 1.00 11.23 H new ATOM 0 HB2 CYS A 13 -0.042 -0.024 -1.888 1.00 3.22 H new ATOM 0 HB3 CYS A 13 0.479 -0.040 -3.561 1.00 3.22 H new ATOM 0 HG CYS A 13 2.608 -0.880 -1.970 1.00 20.45 H new ATOM 150 N PRO A 14 1.702 3.632 -3.567 1.00 13.25 N ATOM 151 CA PRO A 14 2.368 4.491 -4.555 1.00 45.52 C ATOM 152 C PRO A 14 3.334 3.715 -5.466 1.00 75.44 C ATOM 153 O PRO A 14 3.568 4.095 -6.609 1.00 24.21 O ATOM 154 CB PRO A 14 3.095 5.536 -3.710 1.00 73.12 C ATOM 155 CG PRO A 14 3.271 4.905 -2.371 1.00 62.03 C ATOM 156 CD PRO A 14 2.125 3.950 -2.185 1.00 44.03 C ATOM 0 HA PRO A 14 1.655 4.935 -5.249 1.00 45.52 H new ATOM 0 HB2 PRO A 14 4.057 5.799 -4.151 1.00 73.12 H new ATOM 0 HB3 PRO A 14 2.515 6.456 -3.638 1.00 73.12 H new ATOM 0 HG2 PRO A 14 4.225 4.380 -2.314 1.00 62.03 H new ATOM 0 HG3 PRO A 14 3.276 5.661 -1.585 1.00 62.03 H new ATOM 0 HD2 PRO A 14 2.434 3.055 -1.645 1.00 44.03 H new ATOM 0 HD3 PRO A 14 1.315 4.403 -1.613 1.00 44.03 H new ATOM 164 N GLY A 15 3.906 2.644 -4.955 1.00 40.10 N ATOM 165 CA GLY A 15 4.690 1.764 -5.809 1.00 64.14 C ATOM 166 C GLY A 15 6.197 1.893 -5.680 1.00 21.10 C ATOM 167 O GLY A 15 6.907 0.909 -5.869 1.00 73.01 O ATOM 0 H GLY A 15 3.848 2.363 -3.976 1.00 40.10 H new ATOM 0 HA2 GLY A 15 4.412 0.733 -5.590 1.00 64.14 H new ATOM 0 HA3 GLY A 15 4.415 1.955 -6.846 1.00 64.14 H new ATOM 171 N GLY A 16 6.689 3.063 -5.339 1.00 1.15 N ATOM 172 CA GLY A 16 8.128 3.249 -5.272 1.00 31.13 C ATOM 173 C GLY A 16 8.680 2.993 -3.889 1.00 33.52 C ATOM 174 O GLY A 16 8.571 1.874 -3.361 1.00 71.13 O ATOM 0 H GLY A 16 6.132 3.886 -5.108 1.00 1.15 H new ATOM 0 HA2 GLY A 16 8.611 2.579 -5.983 1.00 31.13 H new ATOM 0 HA3 GLY A 16 8.374 4.267 -5.576 1.00 31.13 H new ATOM 178 N THR A 17 9.223 4.025 -3.278 1.00 42.24 N ATOM 179 CA THR A 17 9.785 3.933 -1.943 1.00 4.12 C ATOM 180 C THR A 17 8.680 3.747 -0.899 1.00 45.53 C ATOM 181 O THR A 17 8.924 3.327 0.236 1.00 21.02 O ATOM 182 CB THR A 17 10.629 5.183 -1.632 1.00 53.11 C ATOM 183 OG1 THR A 17 9.894 6.360 -2.020 1.00 52.31 O ATOM 184 CG2 THR A 17 11.952 5.138 -2.381 1.00 32.31 C ATOM 0 H THR A 17 9.288 4.955 -3.693 1.00 42.24 H new ATOM 0 HA THR A 17 10.435 3.059 -1.901 1.00 4.12 H new ATOM 0 HB THR A 17 10.838 5.210 -0.563 1.00 53.11 H new ATOM 0 HG1 THR A 17 10.104 6.585 -2.951 1.00 52.31 H new ATOM 0 HG21 THR A 17 12.533 6.030 -2.147 1.00 32.31 H new ATOM 0 HG22 THR A 17 12.511 4.252 -2.080 1.00 32.31 H new ATOM 0 HG23 THR A 17 11.762 5.100 -3.454 1.00 32.31 H new ATOM 192 N GLY A 18 7.464 4.043 -1.302 1.00 11.33 N ATOM 193 CA GLY A 18 6.323 3.847 -0.459 1.00 63.11 C ATOM 194 C GLY A 18 5.694 2.501 -0.710 1.00 34.25 C ATOM 195 O GLY A 18 4.506 2.302 -0.490 1.00 1.42 O ATOM 0 H GLY A 18 7.247 4.425 -2.222 1.00 11.33 H new ATOM 0 HA2 GLY A 18 6.621 3.924 0.587 1.00 63.11 H new ATOM 0 HA3 GLY A 18 5.592 4.634 -0.641 1.00 63.11 H new ATOM 199 N CYS A 19 6.468 1.589 -1.250 1.00 34.12 N ATOM 200 CA CYS A 19 6.026 0.269 -1.434 1.00 41.31 C ATOM 201 C CYS A 19 6.824 -0.686 -0.603 1.00 43.50 C ATOM 202 O CYS A 19 8.025 -0.882 -0.816 1.00 64.42 O ATOM 203 CB CYS A 19 6.110 -0.157 -2.868 1.00 0.05 C ATOM 204 SG CYS A 19 5.521 -1.850 -3.135 1.00 13.34 S ATOM 0 H CYS A 19 7.421 1.764 -1.568 1.00 34.12 H new ATOM 0 HA CYS A 19 4.982 0.249 -1.121 1.00 41.31 H new ATOM 0 HB2 CYS A 19 5.523 0.528 -3.480 1.00 0.05 H new ATOM 0 HB3 CYS A 19 7.144 -0.080 -3.205 1.00 0.05 H new ATOM 0 HG CYS A 19 5.401 -2.453 -1.990 1.00 13.34 H new ATOM 209 N ARG A 20 6.162 -1.298 0.320 1.00 55.04 N ATOM 210 CA ARG A 20 6.722 -2.361 1.099 1.00 24.22 C ATOM 211 C ARG A 20 6.641 -3.660 0.275 1.00 32.23 C ATOM 212 O ARG A 20 5.833 -4.514 0.531 1.00 40.24 O ATOM 213 CB ARG A 20 5.958 -2.474 2.424 1.00 70.23 C ATOM 214 CG ARG A 20 6.028 -1.202 3.262 1.00 72.15 C ATOM 215 CD ARG A 20 5.047 -1.228 4.414 1.00 35.42 C ATOM 216 NE ARG A 20 5.150 -0.031 5.259 1.00 73.22 N ATOM 217 CZ ARG A 20 4.275 0.313 6.212 1.00 30.10 C ATOM 218 NH1 ARG A 20 3.163 -0.407 6.399 1.00 63.20 N ATOM 219 NH2 ARG A 20 4.497 1.394 6.952 1.00 44.31 N ATOM 0 H ARG A 20 5.197 -1.072 0.562 1.00 55.04 H new ATOM 0 HA ARG A 20 7.768 -2.167 1.338 1.00 24.22 H new ATOM 0 HB2 ARG A 20 4.914 -2.709 2.216 1.00 70.23 H new ATOM 0 HB3 ARG A 20 6.363 -3.305 3.001 1.00 70.23 H new ATOM 0 HG2 ARG A 20 7.039 -1.078 3.650 1.00 72.15 H new ATOM 0 HG3 ARG A 20 5.821 -0.339 2.629 1.00 72.15 H new ATOM 0 HD2 ARG A 20 4.033 -1.308 4.023 1.00 35.42 H new ATOM 0 HD3 ARG A 20 5.226 -2.115 5.021 1.00 35.42 H new ATOM 0 HE ARG A 20 5.949 0.585 5.108 1.00 73.22 H new ATOM 0 HH11 ARG A 20 2.979 -1.222 5.814 1.00 63.20 H new ATOM 0 HH12 ARG A 20 2.499 -0.141 7.126 1.00 63.20 H new ATOM 0 HH21 ARG A 20 5.332 1.958 6.793 1.00 44.31 H new ATOM 0 HH22 ARG A 20 3.833 1.660 7.679 1.00 44.31 H new ATOM 233 N CYS A 21 7.312 -3.635 -0.862 1.00 63.43 N ATOM 234 CA CYS A 21 7.500 -4.796 -1.749 1.00 31.35 C ATOM 235 C CYS A 21 8.749 -4.637 -2.596 1.00 51.13 C ATOM 236 O CYS A 21 8.950 -5.390 -3.545 1.00 51.43 O ATOM 237 CB CYS A 21 6.316 -5.029 -2.675 1.00 61.30 C ATOM 238 SG CYS A 21 4.977 -6.063 -1.991 1.00 33.22 S ATOM 0 H CYS A 21 7.758 -2.788 -1.214 1.00 63.43 H new ATOM 0 HA CYS A 21 7.597 -5.659 -1.090 1.00 31.35 H new ATOM 0 HB2 CYS A 21 5.898 -4.061 -2.953 1.00 61.30 H new ATOM 0 HB3 CYS A 21 6.679 -5.495 -3.591 1.00 61.30 H new ATOM 0 HG CYS A 21 4.840 -5.812 -0.723 1.00 33.22 H new