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 -151:sc= 1.04 USER MOD Set 1.2: A 8 CYS SG : rot -94:sc= 0.61 USER MOD Set 1.3: A 10 CYS SG : rot 137:sc= 1.85 USER MOD Set 1.4: A 14 CYS SG : rot 128:sc= 0.219 USER MOD Set 1.5: A 20 CYS SG : rot 125:sc= 2.5 USER MOD Set 1.6: A 22 CYS SG : rot 76:sc= 0.658 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -38:sc= 0.0669 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.898 -0.418 5.720 1.00 64.43 N ATOM 27 CA CYS A 4 5.512 -1.010 4.448 1.00 34.23 C ATOM 28 C CYS A 4 6.679 -0.955 3.471 1.00 62.21 C ATOM 29 O CYS A 4 7.631 -0.200 3.675 1.00 61.31 O ATOM 30 CB CYS A 4 4.321 -0.244 3.869 1.00 14.51 C ATOM 31 SG CYS A 4 3.475 -1.189 2.603 1.00 42.34 S ATOM 0 HA CYS A 4 5.233 -2.051 4.609 1.00 34.23 H new ATOM 0 HB2 CYS A 4 3.622 -0.000 4.669 1.00 14.51 H new ATOM 0 HB3 CYS A 4 4.666 0.701 3.448 1.00 14.51 H new ATOM 0 HG CYS A 4 2.923 -0.377 1.751 1.00 42.34 H new ATOM 36 N ASP A 5 6.591 -1.722 2.387 1.00 51.11 N ATOM 37 CA ASP A 5 7.594 -1.782 1.343 1.00 43.15 C ATOM 38 C ASP A 5 6.912 -2.198 0.041 1.00 1.42 C ATOM 39 O ASP A 5 5.702 -2.485 0.033 1.00 61.34 O ATOM 40 CB ASP A 5 8.676 -2.786 1.738 1.00 1.12 C ATOM 41 CG ASP A 5 9.860 -2.739 0.791 1.00 60.34 C ATOM 42 OD1 ASP A 5 10.520 -1.682 0.691 1.00 55.31 O ATOM 43 OD2 ASP A 5 10.047 -3.731 0.058 1.00 35.20 O ATOM 0 H ASP A 5 5.794 -2.334 2.212 1.00 51.11 H new ATOM 0 HA ASP A 5 8.066 -0.809 1.204 1.00 43.15 H new ATOM 0 HB2 ASP A 5 9.014 -2.576 2.753 1.00 1.12 H new ATOM 0 HB3 ASP A 5 8.255 -3.791 1.744 1.00 1.12 H new ATOM 48 N ASP A 6 7.695 -2.229 -1.033 1.00 44.44 N ATOM 49 CA ASP A 6 7.279 -2.587 -2.383 1.00 51.30 C ATOM 50 C ASP A 6 6.682 -3.978 -2.430 1.00 51.01 C ATOM 51 O ASP A 6 5.676 -4.148 -3.112 1.00 53.10 O ATOM 52 CB ASP A 6 8.409 -2.479 -3.413 1.00 73.34 C ATOM 53 CG ASP A 6 7.837 -2.817 -4.795 1.00 41.15 C ATOM 54 OD1 ASP A 6 7.211 -1.919 -5.405 1.00 64.14 O ATOM 55 OD2 ASP A 6 7.880 -3.999 -5.207 1.00 72.00 O ATOM 0 H ASP A 6 8.686 -1.993 -0.982 1.00 44.44 H new ATOM 0 HA ASP A 6 6.517 -1.856 -2.654 1.00 51.30 H new ATOM 0 HB2 ASP A 6 8.829 -1.473 -3.412 1.00 73.34 H new ATOM 0 HB3 ASP A 6 9.219 -3.163 -3.160 1.00 73.34 H new ATOM 60 N LYS A 7 7.193 -4.949 -1.658 1.00 42.14 N ATOM 61 CA LYS A 7 6.661 -6.320 -1.666 1.00 63.23 C ATOM 62 C LYS A 7 5.142 -6.368 -1.489 1.00 64.14 C ATOM 63 O LYS A 7 4.467 -7.222 -2.054 1.00 74.23 O ATOM 64 CB LYS A 7 7.375 -7.218 -0.640 1.00 71.31 C ATOM 65 CG LYS A 7 7.392 -6.715 0.816 1.00 73.35 C ATOM 66 CD LYS A 7 7.814 -7.832 1.786 1.00 65.02 C ATOM 67 CE LYS A 7 7.861 -7.350 3.245 1.00 24.33 C ATOM 68 NZ LYS A 7 9.189 -6.827 3.631 1.00 72.10 N ATOM 0 H LYS A 7 7.976 -4.809 -1.019 1.00 42.14 H new ATOM 0 HA LYS A 7 6.871 -6.720 -2.658 1.00 63.23 H new ATOM 0 HB2 LYS A 7 6.901 -8.199 -0.657 1.00 71.31 H new ATOM 0 HB3 LYS A 7 8.406 -7.356 -0.966 1.00 71.31 H new ATOM 0 HG2 LYS A 7 8.079 -5.874 0.905 1.00 73.35 H new ATOM 0 HG3 LYS A 7 6.402 -6.348 1.088 1.00 73.35 H new ATOM 0 HD2 LYS A 7 7.116 -8.665 1.703 1.00 65.02 H new ATOM 0 HD3 LYS A 7 8.796 -8.209 1.498 1.00 65.02 H new ATOM 0 HE2 LYS A 7 7.112 -6.571 3.390 1.00 24.33 H new ATOM 0 HE3 LYS A 7 7.594 -8.176 3.905 1.00 24.33 H new ATOM 0 HZ1 LYS A 7 9.165 -6.516 4.623 1.00 72.10 H new ATOM 0 HZ2 LYS A 7 9.903 -7.575 3.520 1.00 72.10 H new ATOM 0 HZ3 LYS A 7 9.435 -6.021 3.022 1.00 72.10 H new ATOM 82 N CYS A 8 4.587 -5.423 -0.729 1.00 71.54 N ATOM 83 CA CYS A 8 3.162 -5.333 -0.477 1.00 70.03 C ATOM 84 C CYS A 8 2.350 -4.722 -1.641 1.00 45.11 C ATOM 85 O CYS A 8 1.122 -4.660 -1.576 1.00 31.31 O ATOM 86 CB CYS A 8 3.022 -4.432 0.742 1.00 75.10 C ATOM 87 SG CYS A 8 1.323 -4.069 1.214 1.00 51.33 S ATOM 0 H CYS A 8 5.129 -4.692 -0.268 1.00 71.54 H new ATOM 0 HA CYS A 8 2.765 -6.339 -0.340 1.00 70.03 H new ATOM 0 HB2 CYS A 8 3.527 -4.903 1.585 1.00 75.10 H new ATOM 0 HB3 CYS A 8 3.539 -3.493 0.545 1.00 75.10 H new ATOM 0 HG CYS A 8 0.948 -2.953 0.662 1.00 51.33 H new ATOM 92 N GLY A 9 2.984 -4.216 -2.690 1.00 30.14 N ATOM 93 CA GLY A 9 2.307 -3.567 -3.796 1.00 13.31 C ATOM 94 C GLY A 9 2.093 -2.140 -3.306 1.00 1.41 C ATOM 95 O GLY A 9 0.958 -1.715 -3.034 1.00 61.33 O ATOM 0 H GLY A 9 3.998 -4.247 -2.795 1.00 30.14 H new ATOM 0 HA2 GLY A 9 2.910 -3.592 -4.704 1.00 13.31 H new ATOM 0 HA3 GLY A 9 1.361 -4.056 -4.028 1.00 13.31 H new ATOM 99 N CYS A 10 3.192 -1.457 -2.958 1.00 25.12 N ATOM 100 CA CYS A 10 3.167 -0.095 -2.471 1.00 12.01 C ATOM 101 C CYS A 10 4.447 0.672 -2.758 1.00 32.13 C ATOM 102 O CYS A 10 5.526 0.174 -2.471 1.00 23.11 O ATOM 103 CB CYS A 10 2.974 -0.060 -0.944 1.00 33.25 C ATOM 104 SG CYS A 10 1.638 -1.011 -0.190 1.00 61.43 S ATOM 0 H CYS A 10 4.131 -1.852 -3.012 1.00 25.12 H new ATOM 0 HA CYS A 10 2.336 0.373 -2.999 1.00 12.01 H new ATOM 0 HB2 CYS A 10 3.907 -0.393 -0.490 1.00 33.25 H new ATOM 0 HB3 CYS A 10 2.834 0.982 -0.657 1.00 33.25 H new ATOM 0 HG CYS A 10 2.079 -1.608 0.877 1.00 61.43 H new ATOM 109 N ALA A 11 4.293 1.922 -3.196 1.00 24.12 N ATOM 110 CA ALA A 11 5.415 2.806 -3.475 1.00 50.44 C ATOM 111 C ALA A 11 6.133 3.137 -2.160 1.00 72.53 C ATOM 112 O ALA A 11 5.627 2.815 -1.073 1.00 51.53 O ATOM 113 CB ALA A 11 4.875 4.084 -4.120 1.00 4.40 C ATOM 0 H ALA A 11 3.382 2.347 -3.366 1.00 24.12 H new ATOM 0 HA ALA A 11 6.123 2.327 -4.152 1.00 50.44 H new ATOM 0 HB1 ALA A 11 5.702 4.760 -4.337 1.00 4.40 H new ATOM 0 HB2 ALA A 11 4.359 3.834 -5.047 1.00 4.40 H new ATOM 0 HB3 ALA A 11 4.179 4.570 -3.437 1.00 4.40 H new ATOM 119 N VAL A 12 7.262 3.835 -2.247 1.00 23.00 N ATOM 120 CA VAL A 12 8.074 4.230 -1.107 1.00 25.44 C ATOM 121 C VAL A 12 8.210 5.760 -1.146 1.00 54.25 C ATOM 122 O VAL A 12 8.977 6.243 -1.972 1.00 43.14 O ATOM 123 CB VAL A 12 9.433 3.489 -1.180 1.00 61.25 C ATOM 124 CG1 VAL A 12 10.308 3.799 0.044 1.00 72.12 C ATOM 125 CG2 VAL A 12 9.252 1.963 -1.299 1.00 75.10 C ATOM 0 H VAL A 12 7.645 4.149 -3.139 1.00 23.00 H new ATOM 0 HA VAL A 12 7.621 3.956 -0.154 1.00 25.44 H new ATOM 0 HB VAL A 12 9.931 3.853 -2.079 1.00 61.25 H new ATOM 0 HG11 VAL A 12 11.254 3.263 -0.040 1.00 72.12 H new ATOM 0 HG12 VAL A 12 10.501 4.871 0.091 1.00 72.12 H new ATOM 0 HG13 VAL A 12 9.791 3.483 0.950 1.00 72.12 H new ATOM 0 HG21 VAL A 12 10.230 1.483 -1.347 1.00 75.10 H new ATOM 0 HG22 VAL A 12 8.708 1.592 -0.430 1.00 75.10 H new ATOM 0 HG23 VAL A 12 8.690 1.733 -2.204 1.00 75.10 H new ATOM 135 N PRO A 13 7.510 6.540 -0.297 1.00 2.21 N ATOM 136 CA PRO A 13 6.568 6.116 0.737 1.00 22.53 C ATOM 137 C PRO A 13 5.231 5.657 0.137 1.00 43.45 C ATOM 138 O PRO A 13 4.925 5.921 -1.030 1.00 65.42 O ATOM 139 CB PRO A 13 6.374 7.354 1.621 1.00 55.41 C ATOM 140 CG PRO A 13 6.548 8.512 0.641 1.00 23.23 C ATOM 141 CD PRO A 13 7.631 7.992 -0.302 1.00 44.45 C ATOM 0 HA PRO A 13 6.946 5.260 1.296 1.00 22.53 H new ATOM 0 HB2 PRO A 13 5.389 7.366 2.087 1.00 55.41 H new ATOM 0 HB3 PRO A 13 7.108 7.393 2.426 1.00 55.41 H new ATOM 0 HG2 PRO A 13 5.623 8.736 0.111 1.00 23.23 H new ATOM 0 HG3 PRO A 13 6.856 9.427 1.146 1.00 23.23 H new ATOM 0 HD2 PRO A 13 7.496 8.391 -1.307 1.00 44.45 H new ATOM 0 HD3 PRO A 13 8.621 8.301 0.033 1.00 44.45 H new ATOM 149 N CYS A 14 4.406 4.975 0.944 1.00 52.32 N ATOM 150 CA CYS A 14 3.113 4.490 0.475 1.00 54.52 C ATOM 151 C CYS A 14 2.070 5.621 0.514 1.00 24.12 C ATOM 152 O CYS A 14 1.836 6.151 1.605 1.00 53.41 O ATOM 153 CB CYS A 14 2.627 3.301 1.311 1.00 24.11 C ATOM 154 SG CYS A 14 1.165 2.492 0.590 1.00 61.52 S ATOM 0 H CYS A 14 4.615 4.751 1.917 1.00 52.32 H new ATOM 0 HA CYS A 14 3.238 4.154 -0.554 1.00 54.52 H new ATOM 0 HB2 CYS A 14 3.433 2.573 1.403 1.00 24.11 H new ATOM 0 HB3 CYS A 14 2.389 3.643 2.318 1.00 24.11 H new ATOM 0 HG CYS A 14 1.384 1.215 0.483 1.00 61.52 H new ATOM 159 N PRO A 15 1.365 5.914 -0.597 1.00 72.54 N ATOM 160 CA PRO A 15 0.350 6.965 -0.655 1.00 43.24 C ATOM 161 C PRO A 15 -0.812 6.721 0.304 1.00 52.31 C ATOM 162 O PRO A 15 -1.234 7.643 0.990 1.00 30.43 O ATOM 163 CB PRO A 15 -0.111 7.050 -2.115 1.00 21.42 C ATOM 164 CG PRO A 15 0.390 5.771 -2.763 1.00 52.01 C ATOM 165 CD PRO A 15 1.578 5.344 -1.918 1.00 41.11 C ATOM 0 HA PRO A 15 0.774 7.914 -0.327 1.00 43.24 H new ATOM 0 HB2 PRO A 15 -1.196 7.127 -2.182 1.00 21.42 H new ATOM 0 HB3 PRO A 15 0.302 7.930 -2.608 1.00 21.42 H new ATOM 0 HG2 PRO A 15 -0.384 5.004 -2.773 1.00 52.01 H new ATOM 0 HG3 PRO A 15 0.683 5.941 -3.799 1.00 52.01 H new ATOM 0 HD2 PRO A 15 1.648 4.257 -1.866 1.00 41.11 H new ATOM 0 HD3 PRO A 15 2.512 5.703 -2.350 1.00 41.11 H new ATOM 173 N GLY A 16 -1.332 5.493 0.381 1.00 22.43 N ATOM 174 CA GLY A 16 -2.440 5.141 1.275 1.00 53.53 C ATOM 175 C GLY A 16 -3.829 5.470 0.740 1.00 41.22 C ATOM 176 O GLY A 16 -4.814 5.015 1.318 1.00 15.33 O ATOM 0 H GLY A 16 -0.994 4.710 -0.178 1.00 22.43 H new ATOM 0 HA2 GLY A 16 -2.392 4.073 1.485 1.00 53.53 H new ATOM 0 HA3 GLY A 16 -2.300 5.659 2.224 1.00 53.53 H new ATOM 180 N GLY A 17 -3.915 6.200 -0.371 1.00 33.41 N ATOM 181 CA GLY A 17 -5.172 6.567 -0.990 1.00 13.53 C ATOM 182 C GLY A 17 -5.796 5.376 -1.709 1.00 63.31 C ATOM 183 O GLY A 17 -5.363 4.225 -1.566 1.00 22.25 O ATOM 0 H GLY A 17 -3.098 6.554 -0.868 1.00 33.41 H new ATOM 0 HA2 GLY A 17 -5.860 6.939 -0.231 1.00 13.53 H new ATOM 0 HA3 GLY A 17 -5.009 7.379 -1.698 1.00 13.53 H new ATOM 187 N THR A 18 -6.817 5.646 -2.516 1.00 64.22 N ATOM 188 CA THR A 18 -7.540 4.642 -3.294 1.00 3.15 C ATOM 189 C THR A 18 -6.651 3.944 -4.355 1.00 14.14 C ATOM 190 O THR A 18 -7.102 3.019 -5.037 1.00 42.31 O ATOM 191 CB THR A 18 -8.827 5.301 -3.817 1.00 73.35 C ATOM 192 OG1 THR A 18 -9.739 4.355 -4.339 1.00 42.51 O ATOM 193 CG2 THR A 18 -8.584 6.405 -4.842 1.00 21.25 C ATOM 0 H THR A 18 -7.174 6.592 -2.651 1.00 64.22 H new ATOM 0 HA THR A 18 -7.833 3.798 -2.670 1.00 3.15 H new ATOM 0 HB THR A 18 -9.268 5.771 -2.938 1.00 73.35 H new ATOM 0 HG1 THR A 18 -9.247 3.659 -4.823 1.00 42.51 H new ATOM 0 HG21 THR A 18 -9.539 6.820 -5.163 1.00 21.25 H new ATOM 0 HG22 THR A 18 -7.979 7.192 -4.392 1.00 21.25 H new ATOM 0 HG23 THR A 18 -8.060 5.992 -5.704 1.00 21.25 H new ATOM 201 N GLY A 19 -5.396 4.372 -4.518 1.00 32.33 N ATOM 202 CA GLY A 19 -4.408 3.820 -5.436 1.00 21.35 C ATOM 203 C GLY A 19 -3.565 2.740 -4.744 1.00 33.13 C ATOM 204 O GLY A 19 -2.620 2.206 -5.330 1.00 70.31 O ATOM 0 H GLY A 19 -5.026 5.157 -3.981 1.00 32.33 H new ATOM 0 HA2 GLY A 19 -4.910 3.395 -6.305 1.00 21.35 H new ATOM 0 HA3 GLY A 19 -3.759 4.616 -5.801 1.00 21.35 H new ATOM 208 N CYS A 20 -3.847 2.434 -3.474 1.00 1.23 N ATOM 209 CA CYS A 20 -3.145 1.439 -2.682 1.00 52.52 C ATOM 210 C CYS A 20 -4.053 0.222 -2.445 1.00 3.01 C ATOM 211 O CYS A 20 -5.260 0.242 -2.699 1.00 21.04 O ATOM 212 CB CYS A 20 -2.661 2.114 -1.391 1.00 35.33 C ATOM 213 SG CYS A 20 -1.893 1.033 -0.156 1.00 51.14 S ATOM 0 H CYS A 20 -4.598 2.893 -2.958 1.00 1.23 H new ATOM 0 HA CYS A 20 -2.268 1.054 -3.202 1.00 52.52 H new ATOM 0 HB2 CYS A 20 -1.944 2.890 -1.659 1.00 35.33 H new ATOM 0 HB3 CYS A 20 -3.512 2.613 -0.927 1.00 35.33 H new ATOM 0 HG CYS A 20 -0.714 1.490 0.147 1.00 51.14 H new ATOM 218 N ARG A 21 -3.470 -0.848 -1.901 1.00 2.23 N ATOM 219 CA ARG A 21 -4.151 -2.111 -1.594 1.00 50.00 C ATOM 220 C ARG A 21 -3.913 -2.580 -0.149 1.00 71.33 C ATOM 221 O ARG A 21 -4.125 -3.748 0.150 1.00 34.11 O ATOM 222 CB ARG A 21 -3.666 -3.154 -2.626 1.00 22.30 C ATOM 223 CG ARG A 21 -4.243 -2.977 -4.037 1.00 71.02 C ATOM 224 CD ARG A 21 -5.734 -3.326 -4.081 1.00 14.21 C ATOM 225 NE ARG A 21 -6.201 -3.485 -5.465 1.00 73.02 N ATOM 226 CZ ARG A 21 -6.223 -4.635 -6.152 1.00 21.13 C ATOM 227 NH1 ARG A 21 -5.692 -5.744 -5.637 1.00 52.43 N ATOM 228 NH2 ARG A 21 -6.781 -4.661 -7.355 1.00 43.31 N ATOM 0 H ARG A 21 -2.481 -0.862 -1.654 1.00 2.23 H new ATOM 0 HA ARG A 21 -5.230 -1.973 -1.666 1.00 50.00 H new ATOM 0 HB2 ARG A 21 -2.579 -3.108 -2.685 1.00 22.30 H new ATOM 0 HB3 ARG A 21 -3.924 -4.149 -2.265 1.00 22.30 H new ATOM 0 HG2 ARG A 21 -4.099 -1.947 -4.363 1.00 71.02 H new ATOM 0 HG3 ARG A 21 -3.699 -3.612 -4.736 1.00 71.02 H new ATOM 0 HD2 ARG A 21 -5.911 -4.247 -3.526 1.00 14.21 H new ATOM 0 HD3 ARG A 21 -6.309 -2.542 -3.588 1.00 14.21 H new ATOM 0 HE ARG A 21 -6.537 -2.649 -5.943 1.00 73.02 H new ATOM 0 HH11 ARG A 21 -5.264 -5.722 -4.712 1.00 52.43 H new ATOM 0 HH12 ARG A 21 -5.714 -6.614 -6.168 1.00 52.43 H new ATOM 0 HH21 ARG A 21 -7.187 -3.812 -7.747 1.00 43.31 H new ATOM 0 HH22 ARG A 21 -6.804 -5.530 -7.888 1.00 43.31 H new ATOM 242 N CYS A 22 -3.388 -1.721 0.741 1.00 11.13 N ATOM 243 CA CYS A 22 -3.124 -2.138 2.121 1.00 43.02 C ATOM 244 C CYS A 22 -4.428 -2.454 2.855 1.00 22.31 C ATOM 245 O CYS A 22 -4.459 -3.378 3.665 1.00 54.22 O ATOM 246 CB CYS A 22 -2.280 -1.124 2.914 1.00 40.54 C ATOM 247 SG CYS A 22 -0.575 -0.750 2.371 1.00 33.12 S ATOM 0 H CYS A 22 -3.143 -0.753 0.532 1.00 11.13 H new ATOM 0 HA CYS A 22 -2.526 -3.047 2.055 1.00 43.02 H new ATOM 0 HB2 CYS A 22 -2.831 -0.184 2.931 1.00 40.54 H new ATOM 0 HB3 CYS A 22 -2.224 -1.480 3.943 1.00 40.54 H new ATOM 0 HG CYS A 22 -0.612 0.031 1.332 1.00 33.12 H new ATOM 252 N THR A 23 -5.477 -1.680 2.597 1.00 54.21 N ATOM 253 CA THR A 23 -6.788 -1.871 3.188 1.00 22.13 C ATOM 254 C THR A 23 -7.508 -2.996 2.431 1.00 13.24 C ATOM 255 O THR A 23 -6.985 -3.567 1.465 1.00 74.32 O ATOM 256 CB THR A 23 -7.536 -0.526 3.131 1.00 1.15 C ATOM 257 OG1 THR A 23 -8.708 -0.562 3.911 1.00 12.04 O ATOM 258 CG2 THR A 23 -7.888 -0.064 1.709 1.00 30.13 C ATOM 0 H THR A 23 -5.434 -0.887 1.957 1.00 54.21 H new ATOM 0 HA THR A 23 -6.731 -2.175 4.233 1.00 22.13 H new ATOM 0 HB THR A 23 -6.835 0.202 3.539 1.00 1.15 H new ATOM 0 HG1 THR A 23 -9.163 0.305 3.859 1.00 12.04 H new ATOM 0 HG21 THR A 23 -8.413 0.890 1.756 1.00 30.13 H new ATOM 0 HG22 THR A 23 -6.973 0.053 1.128 1.00 30.13 H new ATOM 0 HG23 THR A 23 -8.528 -0.807 1.233 1.00 30.13 H new