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 176:sc= -0.17 USER MOD Set 1.2: A 8 CYS SG : rot -127:sc= 0.449 USER MOD Set 1.3: A 10 CYS SG : rot 48:sc= 1.52 USER MOD Set 1.4: A 14 CYS SG : rot 17:sc= -0.568 USER MOD Set 1.5: A 20 CYS SG : rot 180:sc= -0.106 USER MOD Set 1.6: A 22 CYS SG : rot 1:sc= 0.00452 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0568 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.559 0.190 -3.311 1.00 62.54 N ATOM 27 CA CYS A 4 4.895 1.244 -2.585 1.00 33.34 C ATOM 28 C CYS A 4 5.853 2.378 -2.240 1.00 62.14 C ATOM 29 O CYS A 4 7.060 2.308 -2.473 1.00 22.31 O ATOM 30 CB CYS A 4 4.331 0.639 -1.312 1.00 11.50 C ATOM 31 SG CYS A 4 3.247 1.694 -0.344 1.00 34.43 S ATOM 0 HA CYS A 4 4.104 1.669 -3.204 1.00 33.34 H new ATOM 0 HB2 CYS A 4 3.782 -0.265 -1.576 1.00 11.50 H new ATOM 0 HB3 CYS A 4 5.165 0.333 -0.680 1.00 11.50 H new ATOM 0 HG CYS A 4 2.769 1.020 0.660 1.00 34.43 H new ATOM 36 N ASP A 5 5.279 3.409 -1.640 1.00 2.54 N ATOM 37 CA ASP A 5 5.882 4.641 -1.190 1.00 54.35 C ATOM 38 C ASP A 5 5.177 5.010 0.107 1.00 24.55 C ATOM 39 O ASP A 5 4.097 4.484 0.414 1.00 22.12 O ATOM 40 CB ASP A 5 5.692 5.764 -2.217 1.00 64.12 C ATOM 41 CG ASP A 5 5.638 5.242 -3.654 1.00 14.25 C ATOM 42 OD1 ASP A 5 6.687 4.892 -4.228 1.00 62.34 O ATOM 43 OD2 ASP A 5 4.501 4.976 -4.122 1.00 31.43 O ATOM 0 H ASP A 5 4.279 3.396 -1.439 1.00 2.54 H new ATOM 0 HA ASP A 5 6.955 4.511 -1.052 1.00 54.35 H new ATOM 0 HB2 ASP A 5 4.771 6.303 -1.995 1.00 64.12 H new ATOM 0 HB3 ASP A 5 6.510 6.479 -2.124 1.00 64.12 H new ATOM 48 N ASP A 6 5.782 5.910 0.874 1.00 33.41 N ATOM 49 CA ASP A 6 5.205 6.328 2.153 1.00 24.14 C ATOM 50 C ASP A 6 3.997 7.233 1.924 1.00 33.43 C ATOM 51 O ASP A 6 3.047 7.200 2.707 1.00 63.21 O ATOM 52 CB ASP A 6 6.247 6.984 3.060 1.00 1.03 C ATOM 53 CG ASP A 6 6.295 8.497 2.896 1.00 41.01 C ATOM 54 OD1 ASP A 6 6.709 8.931 1.802 1.00 31.40 O ATOM 55 OD2 ASP A 6 5.909 9.204 3.860 1.00 53.14 O ATOM 0 H ASP A 6 6.665 6.363 0.638 1.00 33.41 H new ATOM 0 HA ASP A 6 4.860 5.435 2.675 1.00 24.14 H new ATOM 0 HB2 ASP A 6 6.023 6.742 4.099 1.00 1.03 H new ATOM 0 HB3 ASP A 6 7.230 6.567 2.840 1.00 1.03 H new ATOM 60 N LYS A 7 3.974 7.925 0.780 1.00 74.54 N ATOM 61 CA LYS A 7 2.941 8.846 0.303 1.00 75.34 C ATOM 62 C LYS A 7 1.559 8.200 0.298 1.00 11.31 C ATOM 63 O LYS A 7 0.538 8.884 0.303 1.00 0.12 O ATOM 64 CB LYS A 7 3.300 9.300 -1.119 1.00 5.21 C ATOM 65 CG LYS A 7 4.660 10.008 -1.282 1.00 11.52 C ATOM 66 CD LYS A 7 4.684 11.392 -0.621 1.00 41.42 C ATOM 67 CE LYS A 7 5.851 12.237 -1.152 1.00 51.11 C ATOM 68 NZ LYS A 7 5.589 13.685 -1.008 1.00 2.44 N ATOM 0 H LYS A 7 4.740 7.848 0.111 1.00 74.54 H new ATOM 0 HA LYS A 7 2.903 9.698 0.982 1.00 75.34 H new ATOM 0 HB2 LYS A 7 3.287 8.427 -1.771 1.00 5.21 H new ATOM 0 HB3 LYS A 7 2.518 9.973 -1.472 1.00 5.21 H new ATOM 0 HG2 LYS A 7 5.444 9.387 -0.847 1.00 11.52 H new ATOM 0 HG3 LYS A 7 4.887 10.112 -2.343 1.00 11.52 H new ATOM 0 HD2 LYS A 7 3.742 11.906 -0.812 1.00 41.42 H new ATOM 0 HD3 LYS A 7 4.773 11.281 0.460 1.00 41.42 H new ATOM 0 HE2 LYS A 7 6.763 11.977 -0.614 1.00 51.11 H new ATOM 0 HE3 LYS A 7 6.023 12.001 -2.202 1.00 51.11 H new ATOM 0 HZ1 LYS A 7 6.399 14.223 -1.377 1.00 2.44 H new ATOM 0 HZ2 LYS A 7 4.733 13.938 -1.542 1.00 2.44 H new ATOM 0 HZ3 LYS A 7 5.450 13.914 -0.003 1.00 2.44 H new ATOM 82 N CYS A 8 1.531 6.869 0.263 1.00 13.12 N ATOM 83 CA CYS A 8 0.320 6.089 0.271 1.00 52.31 C ATOM 84 C CYS A 8 -0.426 6.146 1.612 1.00 33.14 C ATOM 85 O CYS A 8 -1.648 6.005 1.633 1.00 12.53 O ATOM 86 CB CYS A 8 0.702 4.643 -0.013 1.00 15.05 C ATOM 87 SG CYS A 8 -0.471 3.425 0.614 1.00 22.24 S ATOM 0 H CYS A 8 2.377 6.300 0.228 1.00 13.12 H new ATOM 0 HA CYS A 8 -0.351 6.500 -0.483 1.00 52.31 H new ATOM 0 HB2 CYS A 8 0.802 4.512 -1.090 1.00 15.05 H new ATOM 0 HB3 CYS A 8 1.681 4.446 0.425 1.00 15.05 H new ATOM 0 HG CYS A 8 0.157 2.556 1.349 1.00 22.24 H new ATOM 92 N GLY A 9 0.298 6.187 2.733 1.00 33.20 N ATOM 93 CA GLY A 9 -0.317 6.201 4.058 1.00 25.11 C ATOM 94 C GLY A 9 -0.082 4.891 4.814 1.00 23.44 C ATOM 95 O GLY A 9 -0.822 4.561 5.739 1.00 14.42 O ATOM 0 H GLY A 9 1.318 6.211 2.746 1.00 33.20 H new ATOM 0 HA2 GLY A 9 0.088 7.031 4.637 1.00 25.11 H new ATOM 0 HA3 GLY A 9 -1.388 6.375 3.958 1.00 25.11 H new ATOM 99 N CYS A 10 0.848 4.056 4.342 1.00 63.53 N ATOM 100 CA CYS A 10 1.259 2.784 4.924 1.00 64.23 C ATOM 101 C CYS A 10 2.764 2.701 4.685 1.00 0.22 C ATOM 102 O CYS A 10 3.249 3.364 3.763 1.00 72.32 O ATOM 103 CB CYS A 10 0.561 1.583 4.264 1.00 52.54 C ATOM 104 SG CYS A 10 1.316 0.937 2.724 1.00 24.21 S ATOM 0 H CYS A 10 1.364 4.268 3.488 1.00 63.53 H new ATOM 0 HA CYS A 10 0.991 2.744 5.980 1.00 64.23 H new ATOM 0 HB2 CYS A 10 0.521 0.771 4.990 1.00 52.54 H new ATOM 0 HB3 CYS A 10 -0.469 1.866 4.046 1.00 52.54 H new ATOM 0 HG CYS A 10 2.595 0.781 2.900 1.00 24.21 H new ATOM 109 N ALA A 11 3.457 1.815 5.397 1.00 22.41 N ATOM 110 CA ALA A 11 4.892 1.641 5.247 1.00 74.25 C ATOM 111 C ALA A 11 5.276 1.313 3.795 1.00 43.42 C ATOM 112 O ALA A 11 4.502 0.678 3.055 1.00 41.31 O ATOM 113 CB ALA A 11 5.366 0.539 6.196 1.00 33.10 C ATOM 0 H ALA A 11 3.036 1.200 6.093 1.00 22.41 H new ATOM 0 HA ALA A 11 5.385 2.579 5.502 1.00 74.25 H new ATOM 0 HB1 ALA A 11 6.442 0.404 6.088 1.00 33.10 H new ATOM 0 HB2 ALA A 11 5.137 0.821 7.224 1.00 33.10 H new ATOM 0 HB3 ALA A 11 4.857 -0.394 5.953 1.00 33.10 H new ATOM 119 N VAL A 12 6.490 1.740 3.433 1.00 72.13 N ATOM 120 CA VAL A 12 7.098 1.541 2.125 1.00 22.22 C ATOM 121 C VAL A 12 7.379 0.048 1.902 1.00 24.12 C ATOM 122 O VAL A 12 6.773 -0.473 0.966 1.00 31.13 O ATOM 123 CB VAL A 12 8.353 2.415 1.947 1.00 20.10 C ATOM 124 CG1 VAL A 12 9.061 2.077 0.635 1.00 33.15 C ATOM 125 CG2 VAL A 12 8.037 3.909 1.932 1.00 42.11 C ATOM 0 H VAL A 12 7.096 2.254 4.073 1.00 72.13 H new ATOM 0 HA VAL A 12 6.397 1.865 1.355 1.00 22.22 H new ATOM 0 HB VAL A 12 8.990 2.199 2.805 1.00 20.10 H new ATOM 0 HG11 VAL A 12 9.945 2.705 0.527 1.00 33.15 H new ATOM 0 HG12 VAL A 12 9.359 1.028 0.642 1.00 33.15 H new ATOM 0 HG13 VAL A 12 8.384 2.256 -0.200 1.00 33.15 H new ATOM 0 HG21 VAL A 12 8.960 4.475 1.804 1.00 42.11 H new ATOM 0 HG22 VAL A 12 7.359 4.129 1.108 1.00 42.11 H new ATOM 0 HG23 VAL A 12 7.566 4.191 2.874 1.00 42.11 H new ATOM 135 N PRO A 13 8.236 -0.650 2.691 1.00 0.43 N ATOM 136 CA PRO A 13 8.513 -2.070 2.503 1.00 32.42 C ATOM 137 C PRO A 13 7.249 -2.826 2.885 1.00 21.24 C ATOM 138 O PRO A 13 7.030 -3.196 4.040 1.00 0.52 O ATOM 139 CB PRO A 13 9.714 -2.405 3.389 1.00 33.35 C ATOM 140 CG PRO A 13 9.592 -1.396 4.524 1.00 21.11 C ATOM 141 CD PRO A 13 9.025 -0.167 3.822 1.00 0.01 C ATOM 0 HA PRO A 13 8.764 -2.345 1.479 1.00 32.42 H new ATOM 0 HB2 PRO A 13 9.673 -3.431 3.754 1.00 33.35 H new ATOM 0 HB3 PRO A 13 10.656 -2.296 2.851 1.00 33.35 H new ATOM 0 HG2 PRO A 13 8.930 -1.753 5.313 1.00 21.11 H new ATOM 0 HG3 PRO A 13 10.557 -1.189 4.987 1.00 21.11 H new ATOM 0 HD2 PRO A 13 8.406 0.416 4.504 1.00 0.01 H new ATOM 0 HD3 PRO A 13 9.827 0.488 3.482 1.00 0.01 H new ATOM 149 N CYS A 14 6.369 -2.978 1.907 1.00 14.00 N ATOM 150 CA CYS A 14 5.093 -3.632 2.035 1.00 25.24 C ATOM 151 C CYS A 14 5.229 -5.141 2.271 1.00 43.41 C ATOM 152 O CYS A 14 6.230 -5.740 1.886 1.00 63.52 O ATOM 153 CB CYS A 14 4.298 -3.282 0.785 1.00 15.20 C ATOM 154 SG CYS A 14 3.519 -1.652 0.863 1.00 23.30 S ATOM 0 H CYS A 14 6.541 -2.630 0.964 1.00 14.00 H new ATOM 0 HA CYS A 14 4.563 -3.281 2.920 1.00 25.24 H new ATOM 0 HB2 CYS A 14 4.960 -3.319 -0.080 1.00 15.20 H new ATOM 0 HB3 CYS A 14 3.528 -4.038 0.630 1.00 15.20 H new ATOM 0 HG CYS A 14 4.070 -0.953 1.810 1.00 23.30 H new ATOM 159 N PRO A 15 4.194 -5.774 2.849 1.00 0.10 N ATOM 160 CA PRO A 15 4.185 -7.206 3.122 1.00 62.13 C ATOM 161 C PRO A 15 3.988 -8.043 1.852 1.00 53.43 C ATOM 162 O PRO A 15 4.153 -9.259 1.911 1.00 11.25 O ATOM 163 CB PRO A 15 3.018 -7.423 4.087 1.00 54.22 C ATOM 164 CG PRO A 15 2.052 -6.300 3.732 1.00 51.14 C ATOM 165 CD PRO A 15 2.976 -5.157 3.347 1.00 20.23 C ATOM 0 HA PRO A 15 5.141 -7.524 3.537 1.00 62.13 H new ATOM 0 HB2 PRO A 15 2.562 -8.403 3.951 1.00 54.22 H new ATOM 0 HB3 PRO A 15 3.340 -7.362 5.127 1.00 54.22 H new ATOM 0 HG2 PRO A 15 1.393 -6.580 2.910 1.00 51.14 H new ATOM 0 HG3 PRO A 15 1.414 -6.036 4.575 1.00 51.14 H new ATOM 0 HD2 PRO A 15 2.519 -4.526 2.585 1.00 20.23 H new ATOM 0 HD3 PRO A 15 3.185 -4.519 4.206 1.00 20.23 H new ATOM 173 N GLY A 16 3.601 -7.429 0.729 1.00 41.14 N ATOM 174 CA GLY A 16 3.398 -8.135 -0.518 1.00 54.45 C ATOM 175 C GLY A 16 2.696 -7.241 -1.520 1.00 2.33 C ATOM 176 O GLY A 16 3.339 -6.507 -2.278 1.00 21.13 O ATOM 0 H GLY A 16 3.422 -6.427 0.670 1.00 41.14 H new ATOM 0 HA2 GLY A 16 4.358 -8.460 -0.920 1.00 54.45 H new ATOM 0 HA3 GLY A 16 2.805 -9.033 -0.343 1.00 54.45 H new ATOM 180 N GLY A 17 1.369 -7.212 -1.479 1.00 45.42 N ATOM 181 CA GLY A 17 0.597 -6.398 -2.392 1.00 22.34 C ATOM 182 C GLY A 17 -0.863 -6.341 -1.982 1.00 14.22 C ATOM 183 O GLY A 17 -1.235 -5.561 -1.102 1.00 12.03 O ATOM 0 H GLY A 17 0.809 -7.748 -0.817 1.00 45.42 H new ATOM 0 HA2 GLY A 17 1.009 -5.389 -2.420 1.00 22.34 H new ATOM 0 HA3 GLY A 17 0.678 -6.803 -3.401 1.00 22.34 H new ATOM 187 N THR A 18 -1.681 -7.135 -2.650 1.00 5.23 N ATOM 188 CA THR A 18 -3.125 -7.277 -2.525 1.00 40.54 C ATOM 189 C THR A 18 -3.689 -7.371 -1.101 1.00 74.12 C ATOM 190 O THR A 18 -4.699 -6.717 -0.813 1.00 45.42 O ATOM 191 CB THR A 18 -3.526 -8.451 -3.443 1.00 40.35 C ATOM 192 OG1 THR A 18 -2.554 -9.488 -3.376 1.00 52.33 O ATOM 193 CG2 THR A 18 -3.565 -7.946 -4.888 1.00 22.35 C ATOM 0 H THR A 18 -1.315 -7.761 -3.367 1.00 5.23 H new ATOM 0 HA THR A 18 -3.593 -6.345 -2.843 1.00 40.54 H new ATOM 0 HB THR A 18 -4.496 -8.833 -3.124 1.00 40.35 H new ATOM 0 HG1 THR A 18 -2.822 -10.226 -3.962 1.00 52.33 H new ATOM 0 HG21 THR A 18 -3.847 -8.763 -5.552 1.00 22.35 H new ATOM 0 HG22 THR A 18 -4.295 -7.141 -4.973 1.00 22.35 H new ATOM 0 HG23 THR A 18 -2.580 -7.573 -5.170 1.00 22.35 H new ATOM 201 N GLY A 19 -3.050 -8.112 -0.189 1.00 52.34 N ATOM 202 CA GLY A 19 -3.549 -8.245 1.182 1.00 45.01 C ATOM 203 C GLY A 19 -3.510 -6.931 1.959 1.00 41.24 C ATOM 204 O GLY A 19 -4.343 -6.691 2.836 1.00 53.04 O ATOM 0 H GLY A 19 -2.189 -8.627 -0.376 1.00 52.34 H new ATOM 0 HA2 GLY A 19 -4.574 -8.615 1.156 1.00 45.01 H new ATOM 0 HA3 GLY A 19 -2.954 -8.991 1.709 1.00 45.01 H new ATOM 208 N CYS A 20 -2.552 -6.064 1.631 1.00 53.23 N ATOM 209 CA CYS A 20 -2.361 -4.763 2.257 1.00 75.13 C ATOM 210 C CYS A 20 -3.597 -3.869 2.033 1.00 61.24 C ATOM 211 O CYS A 20 -4.265 -4.001 1.011 1.00 40.24 O ATOM 212 CB CYS A 20 -1.093 -4.161 1.642 1.00 21.10 C ATOM 213 SG CYS A 20 -0.033 -3.231 2.761 1.00 0.40 S ATOM 0 H CYS A 20 -1.868 -6.257 0.899 1.00 53.23 H new ATOM 0 HA CYS A 20 -2.244 -4.851 3.337 1.00 75.13 H new ATOM 0 HB2 CYS A 20 -0.506 -4.970 1.206 1.00 21.10 H new ATOM 0 HB3 CYS A 20 -1.387 -3.504 0.823 1.00 21.10 H new ATOM 0 HG CYS A 20 0.999 -2.783 2.109 1.00 0.40 H new ATOM 218 N ARG A 21 -3.884 -2.886 2.902 1.00 31.50 N ATOM 219 CA ARG A 21 -5.065 -2.002 2.757 1.00 2.44 C ATOM 220 C ARG A 21 -4.854 -0.928 1.680 1.00 54.03 C ATOM 221 O ARG A 21 -5.641 0.010 1.569 1.00 13.45 O ATOM 222 CB ARG A 21 -5.391 -1.329 4.117 1.00 55.03 C ATOM 223 CG ARG A 21 -5.777 -2.292 5.255 1.00 35.40 C ATOM 224 CD ARG A 21 -7.211 -2.832 5.155 1.00 11.21 C ATOM 225 NE ARG A 21 -8.223 -1.897 5.676 1.00 61.53 N ATOM 226 CZ ARG A 21 -9.541 -1.960 5.450 1.00 33.10 C ATOM 227 NH1 ARG A 21 -10.050 -2.908 4.680 1.00 14.31 N ATOM 228 NH2 ARG A 21 -10.348 -1.070 6.010 1.00 1.20 N ATOM 0 H ARG A 21 -3.312 -2.678 3.721 1.00 31.50 H new ATOM 0 HA ARG A 21 -5.903 -2.623 2.441 1.00 2.44 H new ATOM 0 HB2 ARG A 21 -4.524 -0.749 4.433 1.00 55.03 H new ATOM 0 HB3 ARG A 21 -6.209 -0.624 3.967 1.00 55.03 H new ATOM 0 HG2 ARG A 21 -5.082 -3.132 5.258 1.00 35.40 H new ATOM 0 HG3 ARG A 21 -5.659 -1.778 6.209 1.00 35.40 H new ATOM 0 HD2 ARG A 21 -7.436 -3.056 4.112 1.00 11.21 H new ATOM 0 HD3 ARG A 21 -7.277 -3.771 5.704 1.00 11.21 H new ATOM 0 HE ARG A 21 -7.889 -1.132 6.262 1.00 61.53 H new ATOM 0 HH11 ARG A 21 -9.437 -3.601 4.251 1.00 14.31 H new ATOM 0 HH12 ARG A 21 -11.056 -2.946 4.515 1.00 14.31 H new ATOM 0 HH21 ARG A 21 -9.964 -0.340 6.611 1.00 1.20 H new ATOM 0 HH22 ARG A 21 -11.353 -1.115 5.840 1.00 1.20 H new ATOM 242 N CYS A 22 -3.761 -1.035 0.920 1.00 40.43 N ATOM 243 CA CYS A 22 -3.321 -0.146 -0.140 1.00 3.30 C ATOM 244 C CYS A 22 -4.404 0.142 -1.162 1.00 5.21 C ATOM 245 O CYS A 22 -4.406 1.234 -1.720 1.00 14.00 O ATOM 246 CB CYS A 22 -2.168 -0.802 -0.913 1.00 51.22 C ATOM 247 SG CYS A 22 -0.469 -0.651 -0.286 1.00 3.43 S ATOM 0 H CYS A 22 -3.113 -1.812 1.047 1.00 40.43 H new ATOM 0 HA CYS A 22 -3.030 0.784 0.349 1.00 3.30 H new ATOM 0 HB2 CYS A 22 -2.393 -1.865 -0.994 1.00 51.22 H new ATOM 0 HB3 CYS A 22 -2.180 -0.396 -1.924 1.00 51.22 H new ATOM 0 HG CYS A 22 -0.474 0.027 0.823 1.00 3.43 H new ATOM 252 N THR A 23 -5.313 -0.803 -1.392 1.00 12.11 N ATOM 253 CA THR A 23 -6.359 -0.624 -2.377 1.00 0.54 C ATOM 254 C THR A 23 -7.775 -0.737 -1.809 1.00 12.04 C ATOM 255 O THR A 23 -8.718 -0.902 -2.574 1.00 40.11 O ATOM 256 CB THR A 23 -6.022 -1.498 -3.604 1.00 34.21 C ATOM 257 OG1 THR A 23 -5.609 -2.808 -3.247 1.00 14.12 O ATOM 258 CG2 THR A 23 -4.843 -0.877 -4.351 1.00 21.50 C ATOM 0 H THR A 23 -5.340 -1.699 -0.905 1.00 12.11 H new ATOM 0 HA THR A 23 -6.380 0.409 -2.724 1.00 0.54 H new ATOM 0 HB THR A 23 -6.931 -1.551 -4.204 1.00 34.21 H new ATOM 0 HG1 THR A 23 -5.409 -3.321 -4.058 1.00 14.12 H new ATOM 0 HG21 THR A 23 -4.599 -1.489 -5.219 1.00 21.50 H new ATOM 0 HG22 THR A 23 -5.109 0.128 -4.679 1.00 21.50 H new ATOM 0 HG23 THR A 23 -3.979 -0.826 -3.689 1.00 21.50 H new