USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 112 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 4 CYS SG : rot -145:sc= 1.35 USER MOD Set 1.2: A 8 CYS SG : rot -84:sc= 0.525 USER MOD Set 1.3: A 10 CYS SG : rot 92:sc= 3.42 USER MOD Set 1.4: A 14 CYS SG : rot 139:sc= 0.604 USER MOD Set 1.5: A 20 CYS SG : rot 61:sc= 2.37 USER MOD Set 1.6: A 22 CYS SG : rot 74:sc= 0.704 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00952 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.234 4.288 -1.849 1.00 64.35 N ATOM 27 CA CYS A 4 5.120 3.415 -0.688 1.00 53.35 C ATOM 28 C CYS A 4 6.451 2.798 -0.369 1.00 2.44 C ATOM 29 O CYS A 4 7.125 2.302 -1.262 1.00 74.13 O ATOM 30 CB CYS A 4 4.239 2.207 -0.958 1.00 70.54 C ATOM 31 SG CYS A 4 2.496 2.600 -0.899 1.00 10.34 S ATOM 0 HA CYS A 4 4.719 4.047 0.105 1.00 53.35 H new ATOM 0 HB2 CYS A 4 4.482 1.797 -1.938 1.00 70.54 H new ATOM 0 HB3 CYS A 4 4.458 1.431 -0.224 1.00 70.54 H new ATOM 0 HG CYS A 4 1.841 1.595 -0.398 1.00 10.34 H new ATOM 36 N ASP A 5 6.743 2.728 0.916 1.00 41.31 N ATOM 37 CA ASP A 5 7.966 2.137 1.371 1.00 31.12 C ATOM 38 C ASP A 5 7.627 0.709 1.740 1.00 2.04 C ATOM 39 O ASP A 5 6.460 0.307 1.863 1.00 35.10 O ATOM 40 CB ASP A 5 8.494 2.902 2.581 1.00 64.54 C ATOM 41 CG ASP A 5 8.496 4.398 2.312 1.00 43.11 C ATOM 42 OD1 ASP A 5 9.308 4.835 1.462 1.00 65.31 O ATOM 43 OD2 ASP A 5 7.608 5.108 2.829 1.00 13.34 O ATOM 0 H ASP A 5 6.139 3.078 1.660 1.00 41.31 H new ATOM 0 HA ASP A 5 8.743 2.168 0.607 1.00 31.12 H new ATOM 0 HB2 ASP A 5 7.876 2.685 3.452 1.00 64.54 H new ATOM 0 HB3 ASP A 5 9.505 2.568 2.816 1.00 64.54 H new ATOM 48 N ASP A 6 8.684 -0.047 1.931 1.00 44.22 N ATOM 49 CA ASP A 6 8.677 -1.440 2.307 1.00 13.51 C ATOM 50 C ASP A 6 8.171 -1.593 3.741 1.00 25.30 C ATOM 51 O ASP A 6 7.414 -2.523 4.035 1.00 30.00 O ATOM 52 CB ASP A 6 10.110 -1.953 2.154 1.00 63.31 C ATOM 53 CG ASP A 6 11.071 -1.401 3.196 1.00 21.22 C ATOM 54 OD1 ASP A 6 11.111 -0.162 3.368 1.00 31.14 O ATOM 55 OD2 ASP A 6 11.748 -2.240 3.828 1.00 10.35 O ATOM 0 H ASP A 6 9.630 0.319 1.821 1.00 44.22 H new ATOM 0 HA ASP A 6 8.007 -2.021 1.673 1.00 13.51 H new ATOM 0 HB2 ASP A 6 10.106 -3.041 2.217 1.00 63.31 H new ATOM 0 HB3 ASP A 6 10.476 -1.692 1.161 1.00 63.31 H new ATOM 60 N LYS A 7 8.528 -0.658 4.629 1.00 65.55 N ATOM 61 CA LYS A 7 8.101 -0.694 6.025 1.00 72.12 C ATOM 62 C LYS A 7 6.703 -0.094 6.152 1.00 62.32 C ATOM 63 O LYS A 7 6.068 -0.289 7.188 1.00 61.01 O ATOM 64 CB LYS A 7 9.098 0.029 6.957 1.00 5.52 C ATOM 65 CG LYS A 7 10.550 -0.492 6.935 1.00 32.44 C ATOM 66 CD LYS A 7 10.776 -1.924 7.455 1.00 54.32 C ATOM 67 CE LYS A 7 10.697 -2.021 8.987 1.00 61.33 C ATOM 68 NZ LYS A 7 11.089 -3.363 9.472 1.00 12.15 N ATOM 0 H LYS A 7 9.119 0.141 4.397 1.00 65.55 H new ATOM 0 HA LYS A 7 8.075 -1.737 6.342 1.00 72.12 H new ATOM 0 HB2 LYS A 7 9.109 1.086 6.693 1.00 5.52 H new ATOM 0 HB3 LYS A 7 8.724 -0.040 7.979 1.00 5.52 H new ATOM 0 HG2 LYS A 7 10.915 -0.440 5.909 1.00 32.44 H new ATOM 0 HG3 LYS A 7 11.165 0.186 7.527 1.00 32.44 H new ATOM 0 HD2 LYS A 7 10.031 -2.587 7.015 1.00 54.32 H new ATOM 0 HD3 LYS A 7 11.753 -2.276 7.123 1.00 54.32 H new ATOM 0 HE2 LYS A 7 11.347 -1.269 9.433 1.00 61.33 H new ATOM 0 HE3 LYS A 7 9.681 -1.798 9.314 1.00 61.33 H new ATOM 0 HZ1 LYS A 7 11.023 -3.390 10.510 1.00 12.15 H new ATOM 0 HZ2 LYS A 7 10.453 -4.078 9.066 1.00 12.15 H new ATOM 0 HZ3 LYS A 7 12.067 -3.565 9.182 1.00 12.15 H new ATOM 82 N CYS A 8 6.151 0.558 5.116 1.00 72.01 N ATOM 83 CA CYS A 8 4.819 1.153 5.200 1.00 42.30 C ATOM 84 C CYS A 8 3.717 0.108 5.309 1.00 30.40 C ATOM 85 O CYS A 8 2.554 0.484 5.442 1.00 71.24 O ATOM 86 CB CYS A 8 4.547 2.076 4.000 1.00 11.42 C ATOM 87 SG CYS A 8 3.602 1.433 2.573 1.00 4.43 S ATOM 0 H CYS A 8 6.611 0.683 4.214 1.00 72.01 H new ATOM 0 HA CYS A 8 4.806 1.743 6.116 1.00 42.30 H new ATOM 0 HB2 CYS A 8 4.019 2.953 4.374 1.00 11.42 H new ATOM 0 HB3 CYS A 8 5.511 2.420 3.626 1.00 11.42 H new ATOM 0 HG CYS A 8 4.405 0.801 1.770 1.00 4.43 H new ATOM 92 N GLY A 9 4.041 -1.181 5.188 1.00 50.31 N ATOM 93 CA GLY A 9 3.077 -2.257 5.248 1.00 22.51 C ATOM 94 C GLY A 9 2.614 -2.621 3.839 1.00 41.32 C ATOM 95 O GLY A 9 1.461 -3.021 3.660 1.00 12.44 O ATOM 0 H GLY A 9 4.999 -1.501 5.044 1.00 50.31 H new ATOM 0 HA2 GLY A 9 3.521 -3.128 5.730 1.00 22.51 H new ATOM 0 HA3 GLY A 9 2.222 -1.958 5.855 1.00 22.51 H new ATOM 99 N CYS A 10 3.431 -2.343 2.812 1.00 25.40 N ATOM 100 CA CYS A 10 3.119 -2.678 1.431 1.00 20.44 C ATOM 101 C CYS A 10 4.205 -3.588 0.886 1.00 22.34 C ATOM 102 O CYS A 10 5.365 -3.454 1.273 1.00 42.43 O ATOM 103 CB CYS A 10 3.073 -1.459 0.490 1.00 43.31 C ATOM 104 SG CYS A 10 1.637 -0.337 0.499 1.00 32.23 S ATOM 0 H CYS A 10 4.331 -1.876 2.926 1.00 25.40 H new ATOM 0 HA CYS A 10 2.132 -3.141 1.454 1.00 20.44 H new ATOM 0 HB2 CYS A 10 3.955 -0.855 0.703 1.00 43.31 H new ATOM 0 HB3 CYS A 10 3.182 -1.834 -0.528 1.00 43.31 H new ATOM 0 HG CYS A 10 1.853 0.638 1.331 1.00 32.23 H new ATOM 109 N ALA A 11 3.809 -4.435 -0.067 1.00 24.21 N ATOM 110 CA ALA A 11 4.729 -5.331 -0.741 1.00 72.53 C ATOM 111 C ALA A 11 5.699 -4.458 -1.546 1.00 53.02 C ATOM 112 O ALA A 11 5.400 -3.286 -1.818 1.00 54.31 O ATOM 113 CB ALA A 11 3.958 -6.316 -1.622 1.00 22.11 C ATOM 0 H ALA A 11 2.843 -4.513 -0.387 1.00 24.21 H new ATOM 0 HA ALA A 11 5.293 -5.937 -0.032 1.00 72.53 H new ATOM 0 HB1 ALA A 11 4.660 -6.983 -2.122 1.00 22.11 H new ATOM 0 HB2 ALA A 11 3.278 -6.902 -1.004 1.00 22.11 H new ATOM 0 HB3 ALA A 11 3.386 -5.765 -2.369 1.00 22.11 H new ATOM 119 N VAL A 12 6.812 -5.039 -1.983 1.00 65.02 N ATOM 120 CA VAL A 12 7.853 -4.334 -2.719 1.00 32.23 C ATOM 121 C VAL A 12 8.252 -5.137 -3.961 1.00 31.32 C ATOM 122 O VAL A 12 8.792 -6.228 -3.788 1.00 51.14 O ATOM 123 CB VAL A 12 9.055 -4.144 -1.772 1.00 41.44 C ATOM 124 CG1 VAL A 12 10.146 -3.266 -2.395 1.00 62.15 C ATOM 125 CG2 VAL A 12 8.668 -3.491 -0.446 1.00 71.14 C ATOM 0 H VAL A 12 7.018 -6.027 -1.833 1.00 65.02 H new ATOM 0 HA VAL A 12 7.495 -3.362 -3.058 1.00 32.23 H new ATOM 0 HB VAL A 12 9.425 -5.154 -1.596 1.00 41.44 H new ATOM 0 HG11 VAL A 12 10.973 -3.160 -1.693 1.00 62.15 H new ATOM 0 HG12 VAL A 12 10.507 -3.731 -3.313 1.00 62.15 H new ATOM 0 HG13 VAL A 12 9.735 -2.283 -2.623 1.00 62.15 H new ATOM 0 HG21 VAL A 12 9.555 -3.383 0.179 1.00 71.14 H new ATOM 0 HG22 VAL A 12 8.237 -2.508 -0.637 1.00 71.14 H new ATOM 0 HG23 VAL A 12 7.936 -4.115 0.067 1.00 71.14 H new ATOM 135 N PRO A 13 7.982 -4.669 -5.191 1.00 74.43 N ATOM 136 CA PRO A 13 7.299 -3.422 -5.513 1.00 24.13 C ATOM 137 C PRO A 13 5.816 -3.543 -5.135 1.00 1.54 C ATOM 138 O PRO A 13 5.226 -4.623 -5.218 1.00 30.33 O ATOM 139 CB PRO A 13 7.504 -3.232 -7.020 1.00 0.44 C ATOM 140 CG PRO A 13 7.646 -4.658 -7.546 1.00 75.41 C ATOM 141 CD PRO A 13 8.321 -5.404 -6.400 1.00 11.42 C ATOM 0 HA PRO A 13 7.685 -2.562 -4.965 1.00 24.13 H new ATOM 0 HB2 PRO A 13 6.659 -2.718 -7.478 1.00 0.44 H new ATOM 0 HB3 PRO A 13 8.392 -2.636 -7.232 1.00 0.44 H new ATOM 0 HG2 PRO A 13 6.677 -5.093 -7.790 1.00 75.41 H new ATOM 0 HG3 PRO A 13 8.248 -4.691 -8.454 1.00 75.41 H new ATOM 0 HD2 PRO A 13 7.968 -6.434 -6.343 1.00 11.42 H new ATOM 0 HD3 PRO A 13 9.401 -5.444 -6.543 1.00 11.42 H new ATOM 149 N CYS A 14 5.182 -2.440 -4.731 1.00 20.23 N ATOM 150 CA CYS A 14 3.767 -2.449 -4.345 1.00 53.11 C ATOM 151 C CYS A 14 2.890 -2.599 -5.605 1.00 35.44 C ATOM 152 O CYS A 14 3.239 -1.997 -6.621 1.00 61.31 O ATOM 153 CB CYS A 14 3.501 -1.140 -3.597 1.00 15.01 C ATOM 154 SG CYS A 14 1.878 -0.937 -2.805 1.00 21.41 S ATOM 0 H CYS A 14 5.627 -1.525 -4.662 1.00 20.23 H new ATOM 0 HA CYS A 14 3.522 -3.289 -3.695 1.00 53.11 H new ATOM 0 HB2 CYS A 14 4.266 -1.031 -2.828 1.00 15.01 H new ATOM 0 HB3 CYS A 14 3.637 -0.318 -4.300 1.00 15.01 H new ATOM 0 HG CYS A 14 2.029 -0.373 -1.644 1.00 21.41 H new ATOM 159 N PRO A 15 1.760 -3.335 -5.591 1.00 15.03 N ATOM 160 CA PRO A 15 0.917 -3.500 -6.780 1.00 73.11 C ATOM 161 C PRO A 15 -0.019 -2.313 -7.058 1.00 73.13 C ATOM 162 O PRO A 15 -0.288 -1.993 -8.215 1.00 11.14 O ATOM 163 CB PRO A 15 0.100 -4.758 -6.485 1.00 11.45 C ATOM 164 CG PRO A 15 -0.088 -4.724 -4.970 1.00 1.33 C ATOM 165 CD PRO A 15 1.231 -4.121 -4.479 1.00 44.20 C ATOM 0 HA PRO A 15 1.536 -3.567 -7.675 1.00 73.11 H new ATOM 0 HB2 PRO A 15 -0.857 -4.745 -7.007 1.00 11.45 H new ATOM 0 HB3 PRO A 15 0.624 -5.659 -6.803 1.00 11.45 H new ATOM 0 HG2 PRO A 15 -0.944 -4.114 -4.682 1.00 1.33 H new ATOM 0 HG3 PRO A 15 -0.255 -5.720 -4.560 1.00 1.33 H new ATOM 0 HD2 PRO A 15 1.070 -3.494 -3.602 1.00 44.20 H new ATOM 0 HD3 PRO A 15 1.932 -4.903 -4.187 1.00 44.20 H new ATOM 173 N GLY A 16 -0.557 -1.678 -6.010 1.00 73.44 N ATOM 174 CA GLY A 16 -1.475 -0.539 -6.110 1.00 13.20 C ATOM 175 C GLY A 16 -2.946 -0.937 -5.988 1.00 42.22 C ATOM 176 O GLY A 16 -3.778 -0.090 -5.648 1.00 63.51 O ATOM 0 H GLY A 16 -0.361 -1.949 -5.046 1.00 73.44 H new ATOM 0 HA2 GLY A 16 -1.235 0.182 -5.329 1.00 13.20 H new ATOM 0 HA3 GLY A 16 -1.319 -0.038 -7.065 1.00 13.20 H new ATOM 180 N GLY A 17 -3.271 -2.206 -6.246 1.00 13.44 N ATOM 181 CA GLY A 17 -4.627 -2.725 -6.134 1.00 1.11 C ATOM 182 C GLY A 17 -4.945 -2.970 -4.661 1.00 71.14 C ATOM 183 O GLY A 17 -4.282 -2.420 -3.776 1.00 72.34 O ATOM 0 H GLY A 17 -2.590 -2.905 -6.541 1.00 13.44 H new ATOM 0 HA2 GLY A 17 -5.338 -2.017 -6.560 1.00 1.11 H new ATOM 0 HA3 GLY A 17 -4.723 -3.652 -6.699 1.00 1.11 H new ATOM 187 N THR A 18 -5.930 -3.821 -4.387 1.00 44.04 N ATOM 188 CA THR A 18 -6.371 -4.187 -3.047 1.00 13.12 C ATOM 189 C THR A 18 -5.211 -4.656 -2.158 1.00 55.31 C ATOM 190 O THR A 18 -5.236 -4.398 -0.953 1.00 25.13 O ATOM 191 CB THR A 18 -7.500 -5.211 -3.177 1.00 53.41 C ATOM 192 OG1 THR A 18 -8.152 -5.363 -1.945 1.00 1.23 O ATOM 193 CG2 THR A 18 -7.048 -6.584 -3.668 1.00 42.30 C ATOM 0 H THR A 18 -6.461 -4.291 -5.120 1.00 44.04 H new ATOM 0 HA THR A 18 -6.760 -3.309 -2.531 1.00 13.12 H new ATOM 0 HB THR A 18 -8.173 -4.811 -3.936 1.00 53.41 H new ATOM 0 HG1 THR A 18 -8.875 -6.019 -2.036 1.00 1.23 H new ATOM 0 HG21 THR A 18 -7.909 -7.249 -3.732 1.00 42.30 H new ATOM 0 HG22 THR A 18 -6.591 -6.486 -4.653 1.00 42.30 H new ATOM 0 HG23 THR A 18 -6.320 -6.998 -2.970 1.00 42.30 H new ATOM 201 N GLY A 19 -4.153 -5.244 -2.741 1.00 14.12 N ATOM 202 CA GLY A 19 -2.977 -5.693 -2.005 1.00 23.33 C ATOM 203 C GLY A 19 -2.301 -4.506 -1.304 1.00 51.33 C ATOM 204 O GLY A 19 -1.443 -4.692 -0.444 1.00 72.42 O ATOM 0 H GLY A 19 -4.097 -5.419 -3.744 1.00 14.12 H new ATOM 0 HA2 GLY A 19 -3.265 -6.443 -1.268 1.00 23.33 H new ATOM 0 HA3 GLY A 19 -2.273 -6.170 -2.687 1.00 23.33 H new ATOM 208 N CYS A 20 -2.567 -3.262 -1.733 1.00 34.52 N ATOM 209 CA CYS A 20 -2.012 -2.090 -1.076 1.00 71.13 C ATOM 210 C CYS A 20 -3.019 -1.775 0.041 1.00 52.21 C ATOM 211 O CYS A 20 -4.229 -1.853 -0.177 1.00 44.14 O ATOM 212 CB CYS A 20 -1.854 -0.891 -2.029 1.00 54.53 C ATOM 213 SG CYS A 20 -1.044 0.593 -1.305 1.00 32.24 S ATOM 0 H CYS A 20 -3.164 -3.052 -2.533 1.00 34.52 H new ATOM 0 HA CYS A 20 -1.005 -2.281 -0.705 1.00 71.13 H new ATOM 0 HB2 CYS A 20 -1.277 -1.212 -2.896 1.00 54.53 H new ATOM 0 HB3 CYS A 20 -2.841 -0.604 -2.391 1.00 54.53 H new ATOM 0 HG CYS A 20 0.160 0.287 -0.922 1.00 32.24 H new ATOM 218 N ARG A 21 -2.569 -1.252 1.179 1.00 1.42 N ATOM 219 CA ARG A 21 -3.445 -0.906 2.306 1.00 63.30 C ATOM 220 C ARG A 21 -3.304 0.577 2.674 1.00 52.53 C ATOM 221 O ARG A 21 -3.175 0.900 3.850 1.00 0.12 O ATOM 222 CB ARG A 21 -3.134 -1.870 3.473 1.00 33.44 C ATOM 223 CG ARG A 21 -3.404 -3.360 3.177 1.00 62.22 C ATOM 224 CD ARG A 21 -4.894 -3.702 3.058 1.00 42.42 C ATOM 225 NE ARG A 21 -5.584 -3.552 4.350 1.00 10.41 N ATOM 226 CZ ARG A 21 -6.899 -3.403 4.544 1.00 12.42 C ATOM 227 NH1 ARG A 21 -7.735 -3.445 3.513 1.00 60.41 N ATOM 228 NH2 ARG A 21 -7.361 -3.194 5.774 1.00 60.41 N ATOM 0 H ARG A 21 -1.583 -1.054 1.350 1.00 1.42 H new ATOM 0 HA ARG A 21 -4.494 -1.032 2.038 1.00 63.30 H new ATOM 0 HB2 ARG A 21 -2.086 -1.754 3.751 1.00 33.44 H new ATOM 0 HB3 ARG A 21 -3.728 -1.573 4.338 1.00 33.44 H new ATOM 0 HG2 ARG A 21 -2.902 -3.634 2.249 1.00 62.22 H new ATOM 0 HG3 ARG A 21 -2.963 -3.965 3.969 1.00 62.22 H new ATOM 0 HD2 ARG A 21 -5.360 -3.052 2.317 1.00 42.42 H new ATOM 0 HD3 ARG A 21 -5.007 -4.725 2.700 1.00 42.42 H new ATOM 0 HE ARG A 21 -4.998 -3.563 5.185 1.00 10.41 H new ATOM 0 HH11 ARG A 21 -7.375 -3.591 2.570 1.00 60.41 H new ATOM 0 HH12 ARG A 21 -8.737 -3.331 3.664 1.00 60.41 H new ATOM 0 HH21 ARG A 21 -6.714 -3.148 6.561 1.00 60.41 H new ATOM 0 HH22 ARG A 21 -8.362 -3.079 5.930 1.00 60.41 H new ATOM 242 N CYS A 22 -3.214 1.492 1.699 1.00 51.32 N ATOM 243 CA CYS A 22 -3.062 2.931 1.964 1.00 51.45 C ATOM 244 C CYS A 22 -4.020 3.825 1.171 1.00 14.21 C ATOM 245 O CYS A 22 -3.931 5.043 1.297 1.00 15.22 O ATOM 246 CB CYS A 22 -1.611 3.387 1.755 1.00 32.41 C ATOM 247 SG CYS A 22 -0.358 2.073 1.789 1.00 41.31 S ATOM 0 H CYS A 22 -3.244 1.257 0.707 1.00 51.32 H new ATOM 0 HA CYS A 22 -3.334 3.054 3.012 1.00 51.45 H new ATOM 0 HB2 CYS A 22 -1.546 3.901 0.796 1.00 32.41 H new ATOM 0 HB3 CYS A 22 -1.365 4.118 2.525 1.00 32.41 H new ATOM 0 HG CYS A 22 -0.424 1.382 0.690 1.00 41.31 H new ATOM 252 N THR A 23 -4.861 3.272 0.297 1.00 22.31 N ATOM 253 CA THR A 23 -5.832 4.061 -0.458 1.00 73.53 C ATOM 254 C THR A 23 -6.863 4.574 0.559 1.00 71.33 C ATOM 255 O THR A 23 -7.384 5.678 0.403 1.00 52.32 O ATOM 256 CB THR A 23 -6.441 3.231 -1.605 1.00 3.12 C ATOM 257 OG1 THR A 23 -6.772 1.928 -1.170 1.00 61.42 O ATOM 258 CG2 THR A 23 -5.426 3.078 -2.742 1.00 5.23 C ATOM 0 H THR A 23 -4.888 2.273 0.094 1.00 22.31 H new ATOM 0 HA THR A 23 -5.372 4.914 -0.956 1.00 73.53 H new ATOM 0 HB THR A 23 -7.335 3.756 -1.941 1.00 3.12 H new ATOM 0 HG1 THR A 23 -7.158 1.422 -1.916 1.00 61.42 H new ATOM 0 HG21 THR A 23 -5.867 2.490 -3.547 1.00 5.23 H new ATOM 0 HG22 THR A 23 -5.152 4.063 -3.120 1.00 5.23 H new ATOM 0 HG23 THR A 23 -4.535 2.572 -2.369 1.00 5.23 H new