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 139:sc= 1.12 USER MOD Set 1.2: A 8 CYS SG : rot -30:sc= 0.276 USER MOD Set 1.3: A 10 CYS SG : rot 48:sc= 0.648 USER MOD Set 1.4: A 14 CYS SG : rot 90:sc= 0.28 USER MOD Set 1.5: A 20 CYS SG : rot -134:sc= 0.492 USER MOD Set 1.6: A 22 CYS SG : rot -86:sc= 0.616 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0154 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.909 -0.139 -3.207 1.00 71.14 N ATOM 27 CA CYS A 4 5.303 0.893 -2.387 1.00 62.31 C ATOM 28 C CYS A 4 6.343 1.990 -2.125 1.00 63.21 C ATOM 29 O CYS A 4 7.498 1.901 -2.530 1.00 70.20 O ATOM 30 CB CYS A 4 4.869 0.277 -1.061 1.00 31.31 C ATOM 31 SG CYS A 4 3.912 1.280 0.113 1.00 30.42 S ATOM 0 HA CYS A 4 4.438 1.320 -2.894 1.00 62.31 H new ATOM 0 HB2 CYS A 4 4.280 -0.611 -1.289 1.00 31.31 H new ATOM 0 HB3 CYS A 4 5.769 -0.061 -0.546 1.00 31.31 H new ATOM 0 HG CYS A 4 2.967 0.555 0.633 1.00 30.42 H new ATOM 36 N ASP A 5 5.943 3.022 -1.394 1.00 35.33 N ATOM 37 CA ASP A 5 6.700 4.173 -0.997 1.00 11.35 C ATOM 38 C ASP A 5 6.153 4.513 0.377 1.00 54.24 C ATOM 39 O ASP A 5 5.053 4.087 0.758 1.00 73.52 O ATOM 40 CB ASP A 5 6.419 5.364 -1.911 1.00 1.55 C ATOM 41 CG ASP A 5 6.453 5.002 -3.389 1.00 20.54 C ATOM 42 OD1 ASP A 5 7.532 5.092 -4.012 1.00 42.24 O ATOM 43 OD2 ASP A 5 5.368 4.658 -3.926 1.00 52.32 O ATOM 0 H ASP A 5 4.988 3.066 -1.037 1.00 35.33 H new ATOM 0 HA ASP A 5 7.771 3.972 -1.027 1.00 11.35 H new ATOM 0 HB2 ASP A 5 5.441 5.779 -1.667 1.00 1.55 H new ATOM 0 HB3 ASP A 5 7.154 6.145 -1.717 1.00 1.55 H new ATOM 48 N ASP A 6 6.916 5.291 1.114 1.00 51.35 N ATOM 49 CA ASP A 6 6.561 5.740 2.448 1.00 22.43 C ATOM 50 C ASP A 6 5.526 6.853 2.334 1.00 53.44 C ATOM 51 O ASP A 6 4.616 6.934 3.159 1.00 72.33 O ATOM 52 CB ASP A 6 7.817 6.230 3.177 1.00 41.02 C ATOM 53 CG ASP A 6 8.388 7.511 2.571 1.00 3.11 C ATOM 54 OD1 ASP A 6 8.653 7.490 1.347 1.00 72.14 O ATOM 55 OD2 ASP A 6 8.596 8.489 3.326 1.00 74.51 O ATOM 0 H ASP A 6 7.821 5.638 0.798 1.00 51.35 H new ATOM 0 HA ASP A 6 6.134 4.918 3.023 1.00 22.43 H new ATOM 0 HB2 ASP A 6 7.579 6.404 4.226 1.00 41.02 H new ATOM 0 HB3 ASP A 6 8.577 5.449 3.148 1.00 41.02 H new ATOM 60 N LYS A 7 5.582 7.633 1.240 1.00 42.33 N ATOM 61 CA LYS A 7 4.659 8.758 0.996 1.00 43.32 C ATOM 62 C LYS A 7 3.214 8.302 0.987 1.00 64.15 C ATOM 63 O LYS A 7 2.273 9.009 1.359 1.00 25.24 O ATOM 64 CB LYS A 7 5.035 9.519 -0.282 1.00 30.31 C ATOM 65 CG LYS A 7 4.689 8.913 -1.661 1.00 33.41 C ATOM 66 CD LYS A 7 5.221 9.858 -2.751 1.00 32.31 C ATOM 67 CE LYS A 7 5.258 9.329 -4.193 1.00 70.10 C ATOM 68 NZ LYS A 7 3.973 9.329 -4.920 1.00 13.02 N ATOM 0 H LYS A 7 6.270 7.502 0.498 1.00 42.33 H new ATOM 0 HA LYS A 7 4.761 9.457 1.826 1.00 43.32 H new ATOM 0 HB2 LYS A 7 4.562 10.500 -0.229 1.00 30.31 H new ATOM 0 HB3 LYS A 7 6.112 9.683 -0.259 1.00 30.31 H new ATOM 0 HG2 LYS A 7 5.136 7.924 -1.764 1.00 33.41 H new ATOM 0 HG3 LYS A 7 3.611 8.787 -1.761 1.00 33.41 H new ATOM 0 HD2 LYS A 7 4.611 10.761 -2.740 1.00 32.31 H new ATOM 0 HD3 LYS A 7 6.233 10.153 -2.475 1.00 32.31 H new ATOM 0 HE2 LYS A 7 5.972 9.927 -4.759 1.00 70.10 H new ATOM 0 HE3 LYS A 7 5.641 8.309 -4.174 1.00 70.10 H new ATOM 0 HZ1 LYS A 7 4.117 8.953 -5.879 1.00 13.02 H new ATOM 0 HZ2 LYS A 7 3.288 8.733 -4.413 1.00 13.02 H new ATOM 0 HZ3 LYS A 7 3.608 10.301 -4.981 1.00 13.02 H new ATOM 82 N CYS A 8 3.072 7.058 0.564 1.00 33.10 N ATOM 83 CA CYS A 8 1.847 6.311 0.456 1.00 1.10 C ATOM 84 C CYS A 8 1.074 6.303 1.781 1.00 71.44 C ATOM 85 O CYS A 8 -0.145 6.127 1.746 1.00 44.30 O ATOM 86 CB CYS A 8 2.244 4.901 0.067 1.00 10.21 C ATOM 87 SG CYS A 8 0.901 3.845 -0.477 1.00 60.42 S ATOM 0 H CYS A 8 3.878 6.508 0.266 1.00 33.10 H new ATOM 0 HA CYS A 8 1.186 6.763 -0.284 1.00 1.10 H new ATOM 0 HB2 CYS A 8 2.985 4.957 -0.731 1.00 10.21 H new ATOM 0 HB3 CYS A 8 2.730 4.430 0.921 1.00 10.21 H new ATOM 0 HG CYS A 8 -0.199 4.200 0.119 1.00 60.42 H new ATOM 92 N GLY A 9 1.741 6.405 2.936 1.00 24.01 N ATOM 93 CA GLY A 9 1.074 6.436 4.236 1.00 34.10 C ATOM 94 C GLY A 9 1.112 5.117 4.990 1.00 74.14 C ATOM 95 O GLY A 9 0.233 4.845 5.801 1.00 52.51 O ATOM 0 H GLY A 9 2.757 6.468 2.993 1.00 24.01 H new ATOM 0 HA2 GLY A 9 1.539 7.206 4.851 1.00 34.10 H new ATOM 0 HA3 GLY A 9 0.034 6.728 4.091 1.00 34.10 H new ATOM 99 N CYS A 10 2.011 4.212 4.621 1.00 44.52 N ATOM 100 CA CYS A 10 2.216 2.922 5.234 1.00 4.45 C ATOM 101 C CYS A 10 3.629 2.472 4.871 1.00 74.42 C ATOM 102 O CYS A 10 4.192 3.015 3.913 1.00 32.31 O ATOM 103 CB CYS A 10 1.197 1.952 4.654 1.00 4.01 C ATOM 104 SG CYS A 10 1.659 1.198 3.071 1.00 21.35 S ATOM 0 H CYS A 10 2.648 4.376 3.841 1.00 44.52 H new ATOM 0 HA CYS A 10 2.098 2.962 6.317 1.00 4.45 H new ATOM 0 HB2 CYS A 10 1.023 1.157 5.379 1.00 4.01 H new ATOM 0 HB3 CYS A 10 0.251 2.478 4.525 1.00 4.01 H new ATOM 0 HG CYS A 10 2.875 0.743 3.145 1.00 21.35 H new ATOM 109 N ALA A 11 4.113 1.401 5.505 1.00 63.11 N ATOM 110 CA ALA A 11 5.439 0.861 5.245 1.00 42.45 C ATOM 111 C ALA A 11 5.667 0.550 3.763 1.00 72.34 C ATOM 112 O ALA A 11 4.735 0.193 3.022 1.00 53.45 O ATOM 113 CB ALA A 11 5.646 -0.426 6.050 1.00 3.15 C ATOM 0 H ALA A 11 3.591 0.886 6.214 1.00 63.11 H new ATOM 0 HA ALA A 11 6.154 1.627 5.546 1.00 42.45 H new ATOM 0 HB1 ALA A 11 6.641 -0.824 5.850 1.00 3.15 H new ATOM 0 HB2 ALA A 11 5.549 -0.209 7.114 1.00 3.15 H new ATOM 0 HB3 ALA A 11 4.896 -1.161 5.760 1.00 3.15 H new ATOM 119 N VAL A 12 6.927 0.680 3.364 1.00 43.35 N ATOM 120 CA VAL A 12 7.428 0.417 2.029 1.00 41.33 C ATOM 121 C VAL A 12 7.380 -1.097 1.806 1.00 32.24 C ATOM 122 O VAL A 12 6.691 -1.474 0.860 1.00 1.13 O ATOM 123 CB VAL A 12 8.819 1.040 1.816 1.00 52.04 C ATOM 124 CG1 VAL A 12 9.403 0.602 0.465 1.00 65.40 C ATOM 125 CG2 VAL A 12 8.700 2.571 1.857 1.00 1.23 C ATOM 0 H VAL A 12 7.662 0.988 4.000 1.00 43.35 H new ATOM 0 HA VAL A 12 6.803 0.894 1.274 1.00 41.33 H new ATOM 0 HB VAL A 12 9.486 0.700 2.609 1.00 52.04 H new ATOM 0 HG11 VAL A 12 10.387 1.052 0.331 1.00 65.40 H new ATOM 0 HG12 VAL A 12 9.494 -0.484 0.443 1.00 65.40 H new ATOM 0 HG13 VAL A 12 8.743 0.927 -0.339 1.00 65.40 H new ATOM 0 HG21 VAL A 12 9.683 3.017 1.707 1.00 1.23 H new ATOM 0 HG22 VAL A 12 8.026 2.905 1.068 1.00 1.23 H new ATOM 0 HG23 VAL A 12 8.306 2.880 2.825 1.00 1.23 H new ATOM 135 N PRO A 13 8.028 -1.963 2.624 1.00 4.42 N ATOM 136 CA PRO A 13 7.967 -3.407 2.435 1.00 32.23 C ATOM 137 C PRO A 13 6.527 -3.856 2.709 1.00 33.43 C ATOM 138 O PRO A 13 6.125 -4.135 3.843 1.00 24.20 O ATOM 139 CB PRO A 13 9.004 -4.018 3.383 1.00 33.43 C ATOM 140 CG PRO A 13 9.107 -2.987 4.503 1.00 53.14 C ATOM 141 CD PRO A 13 8.890 -1.667 3.769 1.00 52.05 C ATOM 0 HA PRO A 13 8.208 -3.733 1.423 1.00 32.23 H new ATOM 0 HB2 PRO A 13 8.682 -4.989 3.759 1.00 33.43 H new ATOM 0 HB3 PRO A 13 9.963 -4.170 2.887 1.00 33.43 H new ATOM 0 HG2 PRO A 13 8.353 -3.150 5.273 1.00 53.14 H new ATOM 0 HG3 PRO A 13 10.079 -3.021 4.996 1.00 53.14 H new ATOM 0 HD2 PRO A 13 8.425 -0.931 4.425 1.00 52.05 H new ATOM 0 HD3 PRO A 13 9.840 -1.246 3.440 1.00 52.05 H new ATOM 149 N CYS A 14 5.706 -3.829 1.667 1.00 14.24 N ATOM 150 CA CYS A 14 4.310 -4.194 1.665 1.00 35.12 C ATOM 151 C CYS A 14 4.211 -5.703 1.448 1.00 61.23 C ATOM 152 O CYS A 14 4.763 -6.199 0.463 1.00 65.04 O ATOM 153 CB CYS A 14 3.605 -3.462 0.519 1.00 62.51 C ATOM 154 SG CYS A 14 2.942 -1.830 0.925 1.00 11.43 S ATOM 0 H CYS A 14 6.026 -3.531 0.745 1.00 14.24 H new ATOM 0 HA CYS A 14 3.840 -3.921 2.610 1.00 35.12 H new ATOM 0 HB2 CYS A 14 4.309 -3.353 -0.306 1.00 62.51 H new ATOM 0 HB3 CYS A 14 2.788 -4.088 0.161 1.00 62.51 H new ATOM 0 HG CYS A 14 3.845 -0.924 0.690 1.00 11.43 H new ATOM 159 N PRO A 15 3.497 -6.441 2.309 1.00 42.41 N ATOM 160 CA PRO A 15 3.343 -7.883 2.155 1.00 30.01 C ATOM 161 C PRO A 15 2.454 -8.199 0.945 1.00 64.31 C ATOM 162 O PRO A 15 2.596 -9.251 0.316 1.00 2.04 O ATOM 163 CB PRO A 15 2.728 -8.371 3.468 1.00 1.40 C ATOM 164 CG PRO A 15 1.990 -7.143 4.000 1.00 11.11 C ATOM 165 CD PRO A 15 2.801 -5.957 3.487 1.00 62.14 C ATOM 0 HA PRO A 15 4.292 -8.385 1.965 1.00 30.01 H new ATOM 0 HB2 PRO A 15 2.048 -9.208 3.305 1.00 1.40 H new ATOM 0 HB3 PRO A 15 3.493 -8.712 4.166 1.00 1.40 H new ATOM 0 HG2 PRO A 15 0.963 -7.109 3.636 1.00 11.11 H new ATOM 0 HG3 PRO A 15 1.942 -7.150 5.089 1.00 11.11 H new ATOM 0 HD2 PRO A 15 2.153 -5.116 3.241 1.00 62.14 H new ATOM 0 HD3 PRO A 15 3.505 -5.607 4.242 1.00 62.14 H new ATOM 173 N GLY A 16 1.574 -7.269 0.570 1.00 64.55 N ATOM 174 CA GLY A 16 0.668 -7.385 -0.549 1.00 34.44 C ATOM 175 C GLY A 16 0.102 -6.016 -0.911 1.00 32.53 C ATOM 176 O GLY A 16 0.440 -4.998 -0.290 1.00 3.34 O ATOM 0 H GLY A 16 1.478 -6.382 1.065 1.00 64.55 H new ATOM 0 HA2 GLY A 16 1.190 -7.809 -1.407 1.00 34.44 H new ATOM 0 HA3 GLY A 16 -0.144 -8.068 -0.300 1.00 34.44 H new ATOM 180 N GLY A 17 -0.745 -5.986 -1.934 1.00 71.33 N ATOM 181 CA GLY A 17 -1.409 -4.803 -2.453 1.00 1.52 C ATOM 182 C GLY A 17 -2.877 -4.844 -2.066 1.00 74.31 C ATOM 183 O GLY A 17 -3.296 -4.083 -1.197 1.00 52.01 O ATOM 0 H GLY A 17 -0.998 -6.830 -2.447 1.00 71.33 H new ATOM 0 HA2 GLY A 17 -0.940 -3.904 -2.054 1.00 1.52 H new ATOM 0 HA3 GLY A 17 -1.308 -4.761 -3.537 1.00 1.52 H new ATOM 187 N THR A 18 -3.633 -5.757 -2.668 1.00 12.43 N ATOM 188 CA THR A 18 -5.063 -6.004 -2.481 1.00 30.13 C ATOM 189 C THR A 18 -5.485 -5.972 -1.004 1.00 0.05 C ATOM 190 O THR A 18 -6.253 -5.098 -0.583 1.00 62.22 O ATOM 191 CB THR A 18 -5.389 -7.355 -3.153 1.00 41.41 C ATOM 192 OG1 THR A 18 -4.362 -8.280 -2.830 1.00 43.32 O ATOM 193 CG2 THR A 18 -5.442 -7.214 -4.675 1.00 42.13 C ATOM 0 H THR A 18 -3.231 -6.395 -3.355 1.00 12.43 H new ATOM 0 HA THR A 18 -5.637 -5.203 -2.946 1.00 30.13 H new ATOM 0 HB THR A 18 -6.360 -7.696 -2.794 1.00 41.41 H new ATOM 0 HG1 THR A 18 -4.557 -9.144 -3.249 1.00 43.32 H new ATOM 0 HG21 THR A 18 -5.673 -8.181 -5.122 1.00 42.13 H new ATOM 0 HG22 THR A 18 -6.214 -6.494 -4.947 1.00 42.13 H new ATOM 0 HG23 THR A 18 -4.476 -6.866 -5.042 1.00 42.13 H new ATOM 201 N GLY A 19 -4.932 -6.872 -0.188 1.00 33.12 N ATOM 202 CA GLY A 19 -5.242 -6.965 1.233 1.00 42.23 C ATOM 203 C GLY A 19 -4.792 -5.744 2.044 1.00 43.12 C ATOM 204 O GLY A 19 -5.166 -5.604 3.206 1.00 63.55 O ATOM 0 H GLY A 19 -4.250 -7.562 -0.502 1.00 33.12 H new ATOM 0 HA2 GLY A 19 -6.318 -7.093 1.353 1.00 42.23 H new ATOM 0 HA3 GLY A 19 -4.767 -7.857 1.642 1.00 42.23 H new ATOM 208 N CYS A 20 -3.970 -4.859 1.486 1.00 24.11 N ATOM 209 CA CYS A 20 -3.494 -3.676 2.177 1.00 12.22 C ATOM 210 C CYS A 20 -4.571 -2.580 2.199 1.00 71.01 C ATOM 211 O CYS A 20 -5.628 -2.714 1.584 1.00 35.43 O ATOM 212 CB CYS A 20 -2.206 -3.200 1.503 1.00 24.52 C ATOM 213 SG CYS A 20 -1.174 -2.251 2.627 1.00 41.01 S ATOM 0 H CYS A 20 -3.616 -4.948 0.534 1.00 24.11 H new ATOM 0 HA CYS A 20 -3.278 -3.917 3.218 1.00 12.22 H new ATOM 0 HB2 CYS A 20 -1.648 -4.062 1.137 1.00 24.52 H new ATOM 0 HB3 CYS A 20 -2.455 -2.589 0.635 1.00 24.52 H new ATOM 0 HG CYS A 20 -0.745 -1.182 2.024 1.00 41.01 H new ATOM 218 N ARG A 21 -4.278 -1.451 2.863 1.00 40.23 N ATOM 219 CA ARG A 21 -5.177 -0.296 2.995 1.00 74.24 C ATOM 220 C ARG A 21 -4.708 0.858 2.090 1.00 0.14 C ATOM 221 O ARG A 21 -5.072 2.013 2.301 1.00 13.44 O ATOM 222 CB ARG A 21 -5.174 0.126 4.480 1.00 32.51 C ATOM 223 CG ARG A 21 -5.628 -0.958 5.481 1.00 13.41 C ATOM 224 CD ARG A 21 -7.148 -1.118 5.584 1.00 33.31 C ATOM 225 NE ARG A 21 -7.792 0.013 6.272 1.00 22.32 N ATOM 226 CZ ARG A 21 -7.928 0.193 7.592 1.00 12.31 C ATOM 227 NH1 ARG A 21 -7.351 -0.621 8.471 1.00 65.22 N ATOM 228 NH2 ARG A 21 -8.633 1.219 8.040 1.00 63.30 N ATOM 0 H ARG A 21 -3.385 -1.314 3.335 1.00 40.23 H new ATOM 0 HA ARG A 21 -6.188 -0.557 2.682 1.00 74.24 H new ATOM 0 HB2 ARG A 21 -4.166 0.443 4.747 1.00 32.51 H new ATOM 0 HB3 ARG A 21 -5.822 0.995 4.594 1.00 32.51 H new ATOM 0 HG2 ARG A 21 -5.192 -1.913 5.188 1.00 13.41 H new ATOM 0 HG3 ARG A 21 -5.231 -0.716 6.467 1.00 13.41 H new ATOM 0 HD2 ARG A 21 -7.568 -1.216 4.583 1.00 33.31 H new ATOM 0 HD3 ARG A 21 -7.377 -2.041 6.117 1.00 33.31 H new ATOM 0 HE ARG A 21 -8.179 0.744 5.675 1.00 22.32 H new ATOM 0 HH11 ARG A 21 -6.788 -1.406 8.145 1.00 65.22 H new ATOM 0 HH12 ARG A 21 -7.472 -0.460 9.471 1.00 65.22 H new ATOM 0 HH21 ARG A 21 -9.068 1.865 7.382 1.00 63.30 H new ATOM 0 HH22 ARG A 21 -8.742 1.364 9.044 1.00 63.30 H new ATOM 242 N CYS A 22 -3.792 0.569 1.157 1.00 14.00 N ATOM 243 CA CYS A 22 -3.176 1.516 0.235 1.00 53.13 C ATOM 244 C CYS A 22 -4.156 2.215 -0.693 1.00 62.30 C ATOM 245 O CYS A 22 -3.832 3.324 -1.114 1.00 31.23 O ATOM 246 CB CYS A 22 -2.089 0.856 -0.626 1.00 21.22 C ATOM 247 SG CYS A 22 -0.491 0.433 0.132 1.00 14.01 S ATOM 0 H CYS A 22 -3.447 -0.381 1.023 1.00 14.00 H new ATOM 0 HA CYS A 22 -2.739 2.269 0.890 1.00 53.13 H new ATOM 0 HB2 CYS A 22 -2.509 -0.061 -1.038 1.00 21.22 H new ATOM 0 HB3 CYS A 22 -1.888 1.520 -1.466 1.00 21.22 H new ATOM 0 HG CYS A 22 0.297 1.466 0.087 1.00 14.01 H new ATOM 252 N THR A 23 -5.308 1.620 -0.999 1.00 55.23 N ATOM 253 CA THR A 23 -6.273 2.249 -1.894 1.00 50.25 C ATOM 254 C THR A 23 -7.621 2.476 -1.198 1.00 51.42 C ATOM 255 O THR A 23 -8.399 3.322 -1.633 1.00 10.11 O ATOM 256 CB THR A 23 -6.290 1.450 -3.213 1.00 74.42 C ATOM 257 OG1 THR A 23 -6.319 2.324 -4.313 1.00 34.13 O ATOM 258 CG2 THR A 23 -7.449 0.466 -3.348 1.00 20.45 C ATOM 0 H THR A 23 -5.593 0.708 -0.642 1.00 55.23 H new ATOM 0 HA THR A 23 -5.984 3.265 -2.163 1.00 50.25 H new ATOM 0 HB THR A 23 -5.374 0.860 -3.194 1.00 74.42 H new ATOM 0 HG1 THR A 23 -6.328 1.804 -5.144 1.00 34.13 H new ATOM 0 HG21 THR A 23 -7.379 -0.050 -4.306 1.00 20.45 H new ATOM 0 HG22 THR A 23 -7.403 -0.263 -2.539 1.00 20.45 H new ATOM 0 HG23 THR A 23 -8.394 1.007 -3.296 1.00 20.45 H new