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 180:sc= 0.0992 USER MOD Set 1.2: A 8 CYS SG : rot -70:sc= 1.23 USER MOD Set 1.3: A 10 CYS SG : rot 150:sc= 0.647 USER MOD Set 1.4: A 14 CYS SG : rot 180:sc= -0.177 USER MOD Set 1.5: A 20 CYS SG : rot 28:sc= -0.0158 USER MOD Set 1.6: A 22 CYS SG : rot 92:sc= 0.482 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= 0.0263 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 -3.883 3.840 -5.082 1.00 51.15 N ATOM 27 CA CYS A 4 -3.815 2.697 -4.203 1.00 14.04 C ATOM 28 C CYS A 4 -5.149 2.475 -3.493 1.00 11.13 C ATOM 29 O CYS A 4 -5.791 3.442 -3.102 1.00 53.14 O ATOM 30 CB CYS A 4 -2.729 2.981 -3.172 1.00 73.12 C ATOM 31 SG CYS A 4 -1.527 1.682 -3.001 1.00 21.52 S ATOM 0 HA CYS A 4 -3.591 1.798 -4.777 1.00 14.04 H new ATOM 0 HB2 CYS A 4 -2.215 3.902 -3.447 1.00 73.12 H new ATOM 0 HB3 CYS A 4 -3.199 3.155 -2.204 1.00 73.12 H new ATOM 0 HG CYS A 4 -0.648 2.019 -2.105 1.00 21.52 H new ATOM 36 N ASP A 5 -5.500 1.220 -3.195 1.00 22.04 N ATOM 37 CA ASP A 5 -6.744 0.871 -2.528 1.00 42.23 C ATOM 38 C ASP A 5 -6.394 -0.152 -1.457 1.00 73.24 C ATOM 39 O ASP A 5 -5.283 -0.694 -1.456 1.00 70.11 O ATOM 40 CB ASP A 5 -7.676 0.190 -3.539 1.00 63.41 C ATOM 41 CG ASP A 5 -7.902 0.955 -4.845 1.00 53.14 C ATOM 42 OD1 ASP A 5 -8.243 2.156 -4.828 1.00 32.25 O ATOM 43 OD2 ASP A 5 -7.659 0.342 -5.914 1.00 74.32 O ATOM 0 H ASP A 5 -4.916 0.413 -3.416 1.00 22.04 H new ATOM 0 HA ASP A 5 -7.226 1.755 -2.110 1.00 42.23 H new ATOM 0 HB2 ASP A 5 -7.268 -0.792 -3.779 1.00 63.41 H new ATOM 0 HB3 ASP A 5 -8.642 0.026 -3.063 1.00 63.41 H new ATOM 48 N ASP A 6 -7.293 -0.456 -0.537 1.00 62.11 N ATOM 49 CA ASP A 6 -7.048 -1.459 0.514 1.00 33.44 C ATOM 50 C ASP A 6 -7.273 -2.877 -0.012 1.00 0.31 C ATOM 51 O ASP A 6 -6.930 -3.872 0.627 1.00 75.24 O ATOM 52 CB ASP A 6 -7.955 -1.245 1.728 1.00 13.41 C ATOM 53 CG ASP A 6 -9.435 -1.320 1.385 1.00 14.52 C ATOM 54 OD1 ASP A 6 -9.898 -0.375 0.703 1.00 2.32 O ATOM 55 OD2 ASP A 6 -10.099 -2.291 1.799 1.00 23.44 O ATOM 0 H ASP A 6 -8.215 -0.022 -0.488 1.00 62.11 H new ATOM 0 HA ASP A 6 -6.008 -1.336 0.817 1.00 33.44 H new ATOM 0 HB2 ASP A 6 -7.724 -1.996 2.484 1.00 13.41 H new ATOM 0 HB3 ASP A 6 -7.739 -0.272 2.169 1.00 13.41 H new ATOM 60 N LYS A 7 -7.855 -2.962 -1.205 1.00 25.50 N ATOM 61 CA LYS A 7 -8.179 -4.217 -1.885 1.00 72.04 C ATOM 62 C LYS A 7 -6.900 -4.823 -2.423 1.00 35.52 C ATOM 63 O LYS A 7 -6.827 -6.022 -2.679 1.00 21.10 O ATOM 64 CB LYS A 7 -9.288 -4.034 -2.942 1.00 1.41 C ATOM 65 CG LYS A 7 -8.820 -3.357 -4.239 1.00 5.10 C ATOM 66 CD LYS A 7 -9.927 -2.604 -4.993 1.00 4.41 C ATOM 67 CE LYS A 7 -10.785 -3.515 -5.879 1.00 51.40 C ATOM 68 NZ LYS A 7 -11.838 -2.748 -6.578 1.00 74.05 N ATOM 0 H LYS A 7 -8.123 -2.137 -1.742 1.00 25.50 H new ATOM 0 HA LYS A 7 -8.607 -4.926 -1.176 1.00 72.04 H new ATOM 0 HB2 LYS A 7 -9.706 -5.011 -3.186 1.00 1.41 H new ATOM 0 HB3 LYS A 7 -10.094 -3.442 -2.507 1.00 1.41 H new ATOM 0 HG2 LYS A 7 -8.018 -2.658 -4.002 1.00 5.10 H new ATOM 0 HG3 LYS A 7 -8.398 -4.115 -4.899 1.00 5.10 H new ATOM 0 HD2 LYS A 7 -10.570 -2.100 -4.272 1.00 4.41 H new ATOM 0 HD3 LYS A 7 -9.474 -1.829 -5.612 1.00 4.41 H new ATOM 0 HE2 LYS A 7 -10.151 -4.016 -6.610 1.00 51.40 H new ATOM 0 HE3 LYS A 7 -11.243 -4.293 -5.268 1.00 51.40 H new ATOM 0 HZ1 LYS A 7 -12.402 -3.392 -7.169 1.00 74.05 H new ATOM 0 HZ2 LYS A 7 -12.456 -2.290 -5.878 1.00 74.05 H new ATOM 0 HZ3 LYS A 7 -11.398 -2.022 -7.179 1.00 74.05 H new ATOM 82 N CYS A 8 -5.867 -3.995 -2.596 1.00 43.53 N ATOM 83 CA CYS A 8 -4.583 -4.463 -3.059 1.00 10.00 C ATOM 84 C CYS A 8 -3.817 -5.126 -1.900 1.00 73.31 C ATOM 85 O CYS A 8 -2.719 -5.631 -2.117 1.00 63.04 O ATOM 86 CB CYS A 8 -3.789 -3.313 -3.670 1.00 52.01 C ATOM 87 SG CYS A 8 -2.998 -2.276 -2.434 1.00 0.31 S ATOM 0 H CYS A 8 -5.908 -2.992 -2.417 1.00 43.53 H new ATOM 0 HA CYS A 8 -4.731 -5.212 -3.837 1.00 10.00 H new ATOM 0 HB2 CYS A 8 -3.029 -3.718 -4.338 1.00 52.01 H new ATOM 0 HB3 CYS A 8 -4.455 -2.701 -4.278 1.00 52.01 H new ATOM 0 HG CYS A 8 -3.904 -1.603 -1.789 1.00 0.31 H new ATOM 92 N GLY A 9 -4.339 -5.064 -0.665 1.00 63.53 N ATOM 93 CA GLY A 9 -3.717 -5.631 0.522 1.00 3.25 C ATOM 94 C GLY A 9 -2.971 -4.578 1.343 1.00 3.30 C ATOM 95 O GLY A 9 -2.045 -4.938 2.076 1.00 12.14 O ATOM 0 H GLY A 9 -5.228 -4.605 -0.469 1.00 63.53 H new ATOM 0 HA2 GLY A 9 -4.482 -6.098 1.143 1.00 3.25 H new ATOM 0 HA3 GLY A 9 -3.023 -6.417 0.226 1.00 3.25 H new ATOM 99 N CYS A 10 -3.230 -3.276 1.121 1.00 2.12 N ATOM 100 CA CYS A 10 -2.563 -2.232 1.907 1.00 13.23 C ATOM 101 C CYS A 10 -3.565 -1.782 2.969 1.00 24.41 C ATOM 102 O CYS A 10 -4.756 -1.723 2.696 1.00 31.21 O ATOM 103 CB CYS A 10 -2.282 -0.954 1.096 1.00 3.25 C ATOM 104 SG CYS A 10 -0.792 -0.663 0.069 1.00 54.01 S ATOM 0 H CYS A 10 -3.883 -2.931 0.418 1.00 2.12 H new ATOM 0 HA CYS A 10 -1.627 -2.649 2.278 1.00 13.23 H new ATOM 0 HB2 CYS A 10 -3.134 -0.831 0.428 1.00 3.25 H new ATOM 0 HB3 CYS A 10 -2.317 -0.132 1.811 1.00 3.25 H new ATOM 0 HG CYS A 10 -1.097 0.114 -0.927 1.00 54.01 H new ATOM 109 N ALA A 11 -3.083 -1.415 4.143 1.00 11.43 N ATOM 110 CA ALA A 11 -3.891 -0.904 5.222 1.00 22.42 C ATOM 111 C ALA A 11 -4.165 0.539 4.823 1.00 22.02 C ATOM 112 O ALA A 11 -3.248 1.234 4.353 1.00 0.01 O ATOM 113 CB ALA A 11 -3.081 -0.908 6.524 1.00 43.13 C ATOM 0 H ALA A 11 -2.091 -1.468 4.373 1.00 11.43 H new ATOM 0 HA ALA A 11 -4.795 -1.492 5.383 1.00 22.42 H new ATOM 0 HB1 ALA A 11 -3.696 -0.521 7.336 1.00 43.13 H new ATOM 0 HB2 ALA A 11 -2.772 -1.927 6.757 1.00 43.13 H new ATOM 0 HB3 ALA A 11 -2.199 -0.279 6.406 1.00 43.13 H new ATOM 119 N VAL A 12 -5.391 1.001 4.996 1.00 33.02 N ATOM 120 CA VAL A 12 -5.771 2.369 4.683 1.00 42.35 C ATOM 121 C VAL A 12 -6.269 3.040 5.967 1.00 75.42 C ATOM 122 O VAL A 12 -6.780 2.313 6.828 1.00 53.33 O ATOM 123 CB VAL A 12 -6.744 2.441 3.498 1.00 40.11 C ATOM 124 CG1 VAL A 12 -6.080 1.849 2.243 1.00 75.33 C ATOM 125 CG2 VAL A 12 -8.101 1.801 3.790 1.00 73.11 C ATOM 0 H VAL A 12 -6.157 0.434 5.360 1.00 33.02 H new ATOM 0 HA VAL A 12 -4.907 2.934 4.334 1.00 42.35 H new ATOM 0 HB VAL A 12 -6.964 3.493 3.316 1.00 40.11 H new ATOM 0 HG11 VAL A 12 -6.774 1.902 1.405 1.00 75.33 H new ATOM 0 HG12 VAL A 12 -5.180 2.416 2.006 1.00 75.33 H new ATOM 0 HG13 VAL A 12 -5.814 0.808 2.429 1.00 75.33 H new ATOM 0 HG21 VAL A 12 -8.740 1.886 2.911 1.00 73.11 H new ATOM 0 HG22 VAL A 12 -7.961 0.748 4.036 1.00 73.11 H new ATOM 0 HG23 VAL A 12 -8.570 2.311 4.631 1.00 73.11 H new ATOM 135 N PRO A 13 -6.173 4.372 6.121 1.00 41.54 N ATOM 136 CA PRO A 13 -5.623 5.348 5.175 1.00 70.22 C ATOM 137 C PRO A 13 -4.147 5.054 4.903 1.00 70.22 C ATOM 138 O PRO A 13 -3.393 4.767 5.839 1.00 33.24 O ATOM 139 CB PRO A 13 -5.850 6.718 5.828 1.00 42.51 C ATOM 140 CG PRO A 13 -6.031 6.426 7.315 1.00 11.00 C ATOM 141 CD PRO A 13 -6.666 5.043 7.315 1.00 10.10 C ATOM 0 HA PRO A 13 -6.106 5.310 4.199 1.00 70.22 H new ATOM 0 HB2 PRO A 13 -5.002 7.381 5.657 1.00 42.51 H new ATOM 0 HB3 PRO A 13 -6.729 7.211 5.413 1.00 42.51 H new ATOM 0 HG2 PRO A 13 -5.080 6.434 7.847 1.00 11.00 H new ATOM 0 HG3 PRO A 13 -6.672 7.165 7.797 1.00 11.00 H new ATOM 0 HD2 PRO A 13 -6.394 4.489 8.214 1.00 10.10 H new ATOM 0 HD3 PRO A 13 -7.754 5.114 7.301 1.00 10.10 H new ATOM 149 N CYS A 14 -3.735 4.961 3.626 1.00 30.32 N ATOM 150 CA CYS A 14 -2.336 4.679 3.326 1.00 55.23 C ATOM 151 C CYS A 14 -1.481 5.876 3.780 1.00 1.20 C ATOM 152 O CYS A 14 -1.913 7.020 3.634 1.00 51.13 O ATOM 153 CB CYS A 14 -2.106 4.383 1.828 1.00 74.43 C ATOM 154 SG CYS A 14 -1.920 2.643 1.364 1.00 15.42 S ATOM 0 H CYS A 14 -4.338 5.075 2.811 1.00 30.32 H new ATOM 0 HA CYS A 14 -2.042 3.780 3.868 1.00 55.23 H new ATOM 0 HB2 CYS A 14 -2.943 4.798 1.267 1.00 74.43 H new ATOM 0 HB3 CYS A 14 -1.212 4.918 1.508 1.00 74.43 H new ATOM 0 HG CYS A 14 -1.736 2.553 0.080 1.00 15.42 H new ATOM 159 N PRO A 15 -0.234 5.644 4.233 1.00 43.32 N ATOM 160 CA PRO A 15 0.668 6.708 4.679 1.00 40.22 C ATOM 161 C PRO A 15 1.202 7.557 3.513 1.00 13.34 C ATOM 162 O PRO A 15 2.010 8.461 3.730 1.00 31.53 O ATOM 163 CB PRO A 15 1.800 5.997 5.429 1.00 72.41 C ATOM 164 CG PRO A 15 1.860 4.644 4.731 1.00 0.30 C ATOM 165 CD PRO A 15 0.393 4.348 4.443 1.00 12.33 C ATOM 0 HA PRO A 15 0.145 7.419 5.318 1.00 40.22 H new ATOM 0 HB2 PRO A 15 2.743 6.538 5.348 1.00 72.41 H new ATOM 0 HB3 PRO A 15 1.581 5.896 6.492 1.00 72.41 H new ATOM 0 HG2 PRO A 15 2.451 4.687 3.816 1.00 0.30 H new ATOM 0 HG3 PRO A 15 2.310 3.881 5.366 1.00 0.30 H new ATOM 0 HD2 PRO A 15 0.287 3.714 3.563 1.00 12.33 H new ATOM 0 HD3 PRO A 15 -0.071 3.818 5.275 1.00 12.33 H new ATOM 173 N GLY A 16 0.794 7.259 2.278 1.00 22.12 N ATOM 174 CA GLY A 16 1.189 7.968 1.080 1.00 13.23 C ATOM 175 C GLY A 16 2.409 7.269 0.528 1.00 34.51 C ATOM 176 O GLY A 16 2.273 6.363 -0.300 1.00 34.02 O ATOM 0 H GLY A 16 0.156 6.487 2.088 1.00 22.12 H new ATOM 0 HA2 GLY A 16 0.381 7.967 0.348 1.00 13.23 H new ATOM 0 HA3 GLY A 16 1.413 9.011 1.306 1.00 13.23 H new ATOM 180 N GLY A 17 3.574 7.613 1.072 1.00 1.34 N ATOM 181 CA GLY A 17 4.853 7.059 0.669 1.00 61.32 C ATOM 182 C GLY A 17 5.841 6.819 1.813 1.00 72.45 C ATOM 183 O GLY A 17 6.923 6.303 1.545 1.00 32.53 O ATOM 0 H GLY A 17 3.651 8.300 1.822 1.00 1.34 H new ATOM 0 HA2 GLY A 17 4.677 6.114 0.156 1.00 61.32 H new ATOM 0 HA3 GLY A 17 5.313 7.733 -0.053 1.00 61.32 H new ATOM 187 N THR A 18 5.478 7.073 3.071 1.00 34.13 N ATOM 188 CA THR A 18 6.386 6.855 4.200 1.00 2.23 C ATOM 189 C THR A 18 6.384 5.392 4.697 1.00 71.21 C ATOM 190 O THR A 18 7.293 4.965 5.406 1.00 2.24 O ATOM 191 CB THR A 18 6.010 7.837 5.321 1.00 74.23 C ATOM 192 OG1 THR A 18 5.659 9.100 4.785 1.00 3.20 O ATOM 193 CG2 THR A 18 7.165 8.033 6.293 1.00 2.22 C ATOM 0 H THR A 18 4.560 7.431 3.335 1.00 34.13 H new ATOM 0 HA THR A 18 7.407 7.043 3.869 1.00 2.23 H new ATOM 0 HB THR A 18 5.159 7.407 5.850 1.00 74.23 H new ATOM 0 HG1 THR A 18 5.421 9.710 5.514 1.00 3.20 H new ATOM 0 HG21 THR A 18 6.868 8.733 7.074 1.00 2.22 H new ATOM 0 HG22 THR A 18 7.428 7.076 6.744 1.00 2.22 H new ATOM 0 HG23 THR A 18 8.027 8.431 5.758 1.00 2.22 H new ATOM 201 N GLY A 19 5.384 4.589 4.324 1.00 32.25 N ATOM 202 CA GLY A 19 5.293 3.186 4.737 1.00 13.14 C ATOM 203 C GLY A 19 4.337 2.368 3.891 1.00 52.43 C ATOM 204 O GLY A 19 3.802 1.350 4.329 1.00 53.40 O ATOM 0 H GLY A 19 4.615 4.893 3.727 1.00 32.25 H new ATOM 0 HA2 GLY A 19 6.285 2.736 4.689 1.00 13.14 H new ATOM 0 HA3 GLY A 19 4.973 3.142 5.778 1.00 13.14 H new ATOM 208 N CYS A 20 3.975 2.878 2.714 1.00 31.22 N ATOM 209 CA CYS A 20 3.112 2.159 1.818 1.00 24.30 C ATOM 210 C CYS A 20 3.836 0.849 1.450 1.00 50.43 C ATOM 211 O CYS A 20 4.968 0.866 0.976 1.00 54.21 O ATOM 212 CB CYS A 20 2.815 2.994 0.581 1.00 42.44 C ATOM 213 SG CYS A 20 1.758 2.022 -0.498 1.00 13.21 S ATOM 0 H CYS A 20 4.275 3.791 2.371 1.00 31.22 H new ATOM 0 HA CYS A 20 2.153 1.941 2.287 1.00 24.30 H new ATOM 0 HB2 CYS A 20 2.323 3.926 0.859 1.00 42.44 H new ATOM 0 HB3 CYS A 20 3.740 3.261 0.070 1.00 42.44 H new ATOM 0 HG CYS A 20 1.057 1.191 0.215 1.00 13.21 H new ATOM 218 N ARG A 21 3.143 -0.288 1.541 1.00 70.44 N ATOM 219 CA ARG A 21 3.639 -1.648 1.282 1.00 31.54 C ATOM 220 C ARG A 21 3.825 -1.941 -0.195 1.00 32.01 C ATOM 221 O ARG A 21 3.671 -3.078 -0.626 1.00 43.23 O ATOM 222 CB ARG A 21 2.679 -2.684 1.905 1.00 34.35 C ATOM 223 CG ARG A 21 2.104 -2.264 3.260 1.00 24.55 C ATOM 224 CD ARG A 21 3.132 -2.126 4.386 1.00 13.10 C ATOM 225 NE ARG A 21 3.603 -3.446 4.821 1.00 55.43 N ATOM 226 CZ ARG A 21 4.729 -3.719 5.480 1.00 10.44 C ATOM 227 NH1 ARG A 21 5.615 -2.759 5.715 1.00 61.42 N ATOM 228 NH2 ARG A 21 4.949 -4.964 5.891 1.00 1.31 N ATOM 0 H ARG A 21 2.160 -0.287 1.814 1.00 70.44 H new ATOM 0 HA ARG A 21 4.623 -1.719 1.745 1.00 31.54 H new ATOM 0 HB2 ARG A 21 1.856 -2.864 1.213 1.00 34.35 H new ATOM 0 HB3 ARG A 21 3.208 -3.629 2.024 1.00 34.35 H new ATOM 0 HG2 ARG A 21 1.590 -1.311 3.139 1.00 24.55 H new ATOM 0 HG3 ARG A 21 1.354 -2.995 3.561 1.00 24.55 H new ATOM 0 HD2 ARG A 21 3.976 -1.528 4.043 1.00 13.10 H new ATOM 0 HD3 ARG A 21 2.687 -1.597 5.229 1.00 13.10 H new ATOM 0 HE ARG A 21 3.004 -4.240 4.595 1.00 55.43 H new ATOM 0 HH11 ARG A 21 5.435 -1.809 5.391 1.00 61.42 H new ATOM 0 HH12 ARG A 21 6.476 -2.972 6.220 1.00 61.42 H new ATOM 0 HH21 ARG A 21 4.261 -5.693 5.701 1.00 1.31 H new ATOM 0 HH22 ARG A 21 5.805 -5.190 6.397 1.00 1.31 H new ATOM 242 N CYS A 22 3.988 -0.885 -0.984 1.00 11.43 N ATOM 243 CA CYS A 22 4.162 -0.967 -2.410 1.00 53.40 C ATOM 244 C CYS A 22 5.422 -0.252 -2.918 1.00 15.15 C ATOM 245 O CYS A 22 5.809 -0.497 -4.057 1.00 73.33 O ATOM 246 CB CYS A 22 2.889 -0.478 -3.094 1.00 51.45 C ATOM 247 SG CYS A 22 1.422 -1.515 -2.788 1.00 64.11 S ATOM 0 H CYS A 22 4.002 0.072 -0.630 1.00 11.43 H new ATOM 0 HA CYS A 22 4.329 -2.012 -2.672 1.00 53.40 H new ATOM 0 HB2 CYS A 22 2.678 0.537 -2.758 1.00 51.45 H new ATOM 0 HB3 CYS A 22 3.065 -0.428 -4.168 1.00 51.45 H new ATOM 0 HG CYS A 22 0.779 -1.063 -1.752 1.00 64.11 H new ATOM 252 N THR A 23 6.059 0.622 -2.128 1.00 72.55 N ATOM 253 CA THR A 23 7.283 1.313 -2.547 1.00 33.51 C ATOM 254 C THR A 23 8.498 0.406 -2.331 1.00 44.30 C ATOM 255 O THR A 23 9.505 0.551 -3.023 1.00 22.34 O ATOM 256 CB THR A 23 7.480 2.592 -1.717 1.00 24.55 C ATOM 257 OG1 THR A 23 7.263 2.297 -0.351 1.00 1.24 O ATOM 258 CG2 THR A 23 6.511 3.703 -2.113 1.00 21.20 C ATOM 0 H THR A 23 5.744 0.868 -1.190 1.00 72.55 H new ATOM 0 HA THR A 23 7.188 1.566 -3.603 1.00 33.51 H new ATOM 0 HB THR A 23 8.497 2.939 -1.902 1.00 24.55 H new ATOM 0 HG1 THR A 23 7.389 3.109 0.183 1.00 1.24 H new ATOM 0 HG21 THR A 23 6.694 4.583 -1.496 1.00 21.20 H new ATOM 0 HG22 THR A 23 6.660 3.959 -3.162 1.00 21.20 H new ATOM 0 HG23 THR A 23 5.486 3.362 -1.964 1.00 21.20 H new