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= 0.663 USER MOD Set 1.2: A 8 CYS SG : rot -168:sc= 0.00189 USER MOD Set 1.3: A 10 CYS SG : rot 49:sc= 0.631 USER MOD Set 1.4: A 14 CYS SG : rot 41:sc= 1.18 USER MOD Set 1.5: A 20 CYS SG : rot -133:sc= -0.432 USER MOD Set 1.6: A 22 CYS SG : rot 180:sc= 0.0727 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 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.944 0.460 -3.198 1.00 53.43 N ATOM 27 CA CYS A 4 5.350 1.526 -2.414 1.00 13.32 C ATOM 28 C CYS A 4 6.439 2.529 -2.005 1.00 23.23 C ATOM 29 O CYS A 4 7.622 2.337 -2.272 1.00 23.25 O ATOM 30 CB CYS A 4 4.554 0.966 -1.244 1.00 63.15 C ATOM 31 SG CYS A 4 3.450 2.196 -0.535 1.00 13.31 S ATOM 0 HA CYS A 4 4.625 2.074 -3.016 1.00 13.32 H new ATOM 0 HB2 CYS A 4 3.973 0.106 -1.578 1.00 63.15 H new ATOM 0 HB3 CYS A 4 5.240 0.608 -0.476 1.00 63.15 H new ATOM 0 HG CYS A 4 2.732 1.647 0.400 1.00 13.31 H new ATOM 36 N ASP A 5 6.027 3.617 -1.379 1.00 71.13 N ATOM 37 CA ASP A 5 6.783 4.741 -0.863 1.00 22.30 C ATOM 38 C ASP A 5 5.980 5.226 0.341 1.00 0.01 C ATOM 39 O ASP A 5 4.796 4.892 0.493 1.00 70.34 O ATOM 40 CB ASP A 5 6.901 5.862 -1.906 1.00 14.23 C ATOM 41 CG ASP A 5 5.555 6.154 -2.570 1.00 31.35 C ATOM 42 OD1 ASP A 5 5.263 5.508 -3.605 1.00 31.40 O ATOM 43 OD2 ASP A 5 4.752 6.947 -2.037 1.00 63.44 O ATOM 0 H ASP A 5 5.031 3.747 -1.199 1.00 71.13 H new ATOM 0 HA ASP A 5 7.803 4.455 -0.604 1.00 22.30 H new ATOM 0 HB2 ASP A 5 7.276 6.767 -1.428 1.00 14.23 H new ATOM 0 HB3 ASP A 5 7.629 5.578 -2.666 1.00 14.23 H new ATOM 48 N ASP A 6 6.618 6.012 1.201 1.00 71.32 N ATOM 49 CA ASP A 6 5.963 6.518 2.400 1.00 5.21 C ATOM 50 C ASP A 6 4.970 7.634 2.096 1.00 53.45 C ATOM 51 O ASP A 6 3.994 7.784 2.831 1.00 11.45 O ATOM 52 CB ASP A 6 6.992 6.980 3.423 1.00 43.45 C ATOM 53 CG ASP A 6 6.286 7.405 4.707 1.00 74.22 C ATOM 54 OD1 ASP A 6 5.818 6.495 5.440 1.00 71.44 O ATOM 55 OD2 ASP A 6 6.286 8.620 5.009 1.00 72.02 O ATOM 0 H ASP A 6 7.587 6.312 1.090 1.00 71.32 H new ATOM 0 HA ASP A 6 5.393 5.690 2.822 1.00 5.21 H new ATOM 0 HB2 ASP A 6 7.697 6.175 3.633 1.00 43.45 H new ATOM 0 HB3 ASP A 6 7.570 7.813 3.022 1.00 43.45 H new ATOM 60 N LYS A 7 5.167 8.388 1.001 1.00 62.13 N ATOM 61 CA LYS A 7 4.261 9.483 0.609 1.00 14.21 C ATOM 62 C LYS A 7 2.841 8.933 0.485 1.00 64.12 C ATOM 63 O LYS A 7 1.865 9.605 0.794 1.00 34.31 O ATOM 64 CB LYS A 7 4.667 10.121 -0.734 1.00 41.21 C ATOM 65 CG LYS A 7 6.098 10.678 -0.793 1.00 11.21 C ATOM 66 CD LYS A 7 6.423 11.090 -2.236 1.00 34.40 C ATOM 67 CE LYS A 7 7.775 11.775 -2.431 1.00 24.41 C ATOM 68 NZ LYS A 7 8.925 10.889 -2.158 1.00 50.12 N ATOM 0 H LYS A 7 5.954 8.257 0.365 1.00 62.13 H new ATOM 0 HA LYS A 7 4.319 10.254 1.377 1.00 14.21 H new ATOM 0 HB2 LYS A 7 4.553 9.375 -1.521 1.00 41.21 H new ATOM 0 HB3 LYS A 7 3.971 10.929 -0.958 1.00 41.21 H new ATOM 0 HG2 LYS A 7 6.194 11.536 -0.127 1.00 11.21 H new ATOM 0 HG3 LYS A 7 6.808 9.926 -0.449 1.00 11.21 H new ATOM 0 HD2 LYS A 7 6.390 10.201 -2.866 1.00 34.40 H new ATOM 0 HD3 LYS A 7 5.640 11.761 -2.590 1.00 34.40 H new ATOM 0 HE2 LYS A 7 7.844 12.143 -3.455 1.00 24.41 H new ATOM 0 HE3 LYS A 7 7.832 12.644 -1.776 1.00 24.41 H new ATOM 0 HZ1 LYS A 7 9.811 11.413 -2.308 1.00 50.12 H new ATOM 0 HZ2 LYS A 7 8.882 10.558 -1.173 1.00 50.12 H new ATOM 0 HZ3 LYS A 7 8.893 10.071 -2.800 1.00 50.12 H new ATOM 82 N CYS A 8 2.743 7.671 0.082 1.00 3.22 N ATOM 83 CA CYS A 8 1.522 6.933 -0.098 1.00 75.23 C ATOM 84 C CYS A 8 0.637 6.893 1.162 1.00 63.54 C ATOM 85 O CYS A 8 -0.573 6.704 1.033 1.00 11.05 O ATOM 86 CB CYS A 8 1.958 5.525 -0.485 1.00 52.02 C ATOM 87 SG CYS A 8 0.679 4.565 -1.291 1.00 30.24 S ATOM 0 H CYS A 8 3.568 7.113 -0.138 1.00 3.22 H new ATOM 0 HA CYS A 8 0.905 7.414 -0.857 1.00 75.23 H new ATOM 0 HB2 CYS A 8 2.821 5.592 -1.148 1.00 52.02 H new ATOM 0 HB3 CYS A 8 2.285 4.997 0.411 1.00 52.02 H new ATOM 0 HG CYS A 8 1.045 3.319 -1.352 1.00 30.24 H new ATOM 92 N GLY A 9 1.191 6.957 2.378 1.00 34.24 N ATOM 93 CA GLY A 9 0.422 6.941 3.625 1.00 13.31 C ATOM 94 C GLY A 9 0.405 5.582 4.301 1.00 35.35 C ATOM 95 O GLY A 9 -0.453 5.306 5.137 1.00 64.10 O ATOM 0 H GLY A 9 2.198 7.022 2.524 1.00 34.24 H new ATOM 0 HA2 GLY A 9 0.841 7.676 4.312 1.00 13.31 H new ATOM 0 HA3 GLY A 9 -0.603 7.248 3.416 1.00 13.31 H new ATOM 99 N CYS A 10 1.278 4.672 3.881 1.00 74.30 N ATOM 100 CA CYS A 10 1.383 3.340 4.431 1.00 44.15 C ATOM 101 C CYS A 10 2.805 2.834 4.203 1.00 13.14 C ATOM 102 O CYS A 10 3.497 3.368 3.332 1.00 1.12 O ATOM 103 CB CYS A 10 0.385 2.429 3.720 1.00 72.41 C ATOM 104 SG CYS A 10 0.987 1.735 2.178 1.00 44.12 S ATOM 0 H CYS A 10 1.945 4.852 3.130 1.00 74.30 H new ATOM 0 HA CYS A 10 1.163 3.347 5.499 1.00 44.15 H new ATOM 0 HB2 CYS A 10 0.114 1.614 4.390 1.00 72.41 H new ATOM 0 HB3 CYS A 10 -0.526 2.993 3.520 1.00 72.41 H new ATOM 0 HG CYS A 10 2.167 1.222 2.364 1.00 44.12 H new ATOM 109 N ALA A 11 3.126 1.700 4.834 1.00 44.31 N ATOM 110 CA ALA A 11 4.422 1.048 4.754 1.00 44.43 C ATOM 111 C ALA A 11 4.937 0.896 3.320 1.00 24.04 C ATOM 112 O ALA A 11 4.160 0.643 2.389 1.00 42.24 O ATOM 113 CB ALA A 11 4.338 -0.329 5.422 1.00 42.00 C ATOM 0 H ALA A 11 2.466 1.201 5.431 1.00 44.31 H new ATOM 0 HA ALA A 11 5.134 1.689 5.274 1.00 44.43 H new ATOM 0 HB1 ALA A 11 5.309 -0.821 5.364 1.00 42.00 H new ATOM 0 HB2 ALA A 11 4.054 -0.209 6.467 1.00 42.00 H new ATOM 0 HB3 ALA A 11 3.592 -0.937 4.910 1.00 42.00 H new ATOM 119 N VAL A 12 6.261 0.994 3.196 1.00 53.51 N ATOM 120 CA VAL A 12 7.032 0.888 1.967 1.00 33.13 C ATOM 121 C VAL A 12 7.167 -0.577 1.501 1.00 54.40 C ATOM 122 O VAL A 12 6.746 -0.835 0.374 1.00 70.34 O ATOM 123 CB VAL A 12 8.394 1.603 2.138 1.00 53.25 C ATOM 124 CG1 VAL A 12 9.193 1.562 0.830 1.00 24.21 C ATOM 125 CG2 VAL A 12 8.190 3.068 2.557 1.00 13.14 C ATOM 0 H VAL A 12 6.857 1.160 4.007 1.00 53.51 H new ATOM 0 HA VAL A 12 6.496 1.396 1.166 1.00 33.13 H new ATOM 0 HB VAL A 12 8.948 1.080 2.917 1.00 53.25 H new ATOM 0 HG11 VAL A 12 10.147 2.070 0.970 1.00 24.21 H new ATOM 0 HG12 VAL A 12 9.372 0.525 0.545 1.00 24.21 H new ATOM 0 HG13 VAL A 12 8.628 2.062 0.043 1.00 24.21 H new ATOM 0 HG21 VAL A 12 9.160 3.552 2.672 1.00 13.14 H new ATOM 0 HG22 VAL A 12 7.613 3.588 1.792 1.00 13.14 H new ATOM 0 HG23 VAL A 12 7.652 3.104 3.504 1.00 13.14 H new ATOM 135 N PRO A 13 7.669 -1.552 2.294 1.00 12.11 N ATOM 136 CA PRO A 13 7.815 -2.945 1.851 1.00 13.13 C ATOM 137 C PRO A 13 6.471 -3.685 1.868 1.00 42.24 C ATOM 138 O PRO A 13 6.324 -4.718 2.530 1.00 52.04 O ATOM 139 CB PRO A 13 8.833 -3.565 2.817 1.00 65.44 C ATOM 140 CG PRO A 13 8.518 -2.838 4.117 1.00 72.21 C ATOM 141 CD PRO A 13 8.207 -1.419 3.646 1.00 45.23 C ATOM 0 HA PRO A 13 8.157 -3.013 0.818 1.00 13.13 H new ATOM 0 HB2 PRO A 13 8.703 -4.643 2.910 1.00 65.44 H new ATOM 0 HB3 PRO A 13 9.860 -3.395 2.493 1.00 65.44 H new ATOM 0 HG2 PRO A 13 7.671 -3.286 4.636 1.00 72.21 H new ATOM 0 HG3 PRO A 13 9.362 -2.859 4.807 1.00 72.21 H new ATOM 0 HD2 PRO A 13 7.486 -0.938 4.307 1.00 45.23 H new ATOM 0 HD3 PRO A 13 9.105 -0.801 3.650 1.00 45.23 H new ATOM 149 N CYS A 14 5.468 -3.151 1.174 1.00 33.13 N ATOM 150 CA CYS A 14 4.149 -3.721 1.084 1.00 4.05 C ATOM 151 C CYS A 14 4.255 -5.164 0.582 1.00 73.43 C ATOM 152 O CYS A 14 4.815 -5.359 -0.497 1.00 44.13 O ATOM 153 CB CYS A 14 3.352 -2.895 0.080 1.00 30.33 C ATOM 154 SG CYS A 14 2.712 -1.319 0.699 1.00 15.20 S ATOM 0 H CYS A 14 5.566 -2.283 0.647 1.00 33.13 H new ATOM 0 HA CYS A 14 3.661 -3.716 2.059 1.00 4.05 H new ATOM 0 HB2 CYS A 14 3.986 -2.695 -0.784 1.00 30.33 H new ATOM 0 HB3 CYS A 14 2.513 -3.495 -0.272 1.00 30.33 H new ATOM 0 HG CYS A 14 3.612 -0.747 1.442 1.00 15.20 H new ATOM 159 N PRO A 15 3.692 -6.156 1.293 1.00 2.04 N ATOM 160 CA PRO A 15 3.744 -7.545 0.853 1.00 61.11 C ATOM 161 C PRO A 15 3.055 -7.747 -0.503 1.00 31.11 C ATOM 162 O PRO A 15 3.454 -8.648 -1.230 1.00 23.13 O ATOM 163 CB PRO A 15 3.117 -8.384 1.963 1.00 22.12 C ATOM 164 CG PRO A 15 2.394 -7.389 2.859 1.00 45.22 C ATOM 165 CD PRO A 15 3.024 -6.024 2.575 1.00 62.20 C ATOM 0 HA PRO A 15 4.775 -7.857 0.686 1.00 61.11 H new ATOM 0 HB2 PRO A 15 2.425 -9.121 1.556 1.00 22.12 H new ATOM 0 HB3 PRO A 15 3.877 -8.933 2.518 1.00 22.12 H new ATOM 0 HG2 PRO A 15 1.325 -7.377 2.645 1.00 45.22 H new ATOM 0 HG3 PRO A 15 2.505 -7.658 3.909 1.00 45.22 H new ATOM 0 HD2 PRO A 15 2.265 -5.242 2.542 1.00 62.20 H new ATOM 0 HD3 PRO A 15 3.731 -5.749 3.358 1.00 62.20 H new ATOM 173 N GLY A 16 2.051 -6.931 -0.855 1.00 4.41 N ATOM 174 CA GLY A 16 1.367 -7.018 -2.138 1.00 63.03 C ATOM 175 C GLY A 16 -0.021 -7.625 -2.065 1.00 72.33 C ATOM 176 O GLY A 16 -0.242 -8.709 -2.591 1.00 35.53 O ATOM 0 H GLY A 16 1.695 -6.191 -0.250 1.00 4.41 H new ATOM 0 HA2 GLY A 16 1.292 -6.018 -2.565 1.00 63.03 H new ATOM 0 HA3 GLY A 16 1.975 -7.611 -2.821 1.00 63.03 H new ATOM 180 N GLY A 17 -0.969 -6.892 -1.478 1.00 41.44 N ATOM 181 CA GLY A 17 -2.354 -7.324 -1.338 1.00 73.32 C ATOM 182 C GLY A 17 -2.636 -7.836 0.069 1.00 22.03 C ATOM 183 O GLY A 17 -1.976 -7.408 1.030 1.00 10.24 O ATOM 0 H GLY A 17 -0.790 -5.969 -1.082 1.00 41.44 H new ATOM 0 HA2 GLY A 17 -3.021 -6.492 -1.565 1.00 73.32 H new ATOM 0 HA3 GLY A 17 -2.567 -8.110 -2.063 1.00 73.32 H new ATOM 187 N THR A 18 -3.683 -8.651 0.153 1.00 72.55 N ATOM 188 CA THR A 18 -4.308 -9.384 1.249 1.00 74.23 C ATOM 189 C THR A 18 -3.928 -8.899 2.655 1.00 72.14 C ATOM 190 O THR A 18 -3.194 -9.565 3.396 1.00 13.34 O ATOM 191 CB THR A 18 -4.022 -10.883 1.030 1.00 0.41 C ATOM 192 OG1 THR A 18 -3.986 -11.216 -0.350 1.00 74.40 O ATOM 193 CG2 THR A 18 -5.089 -11.744 1.706 1.00 54.32 C ATOM 0 H THR A 18 -4.202 -8.843 -0.704 1.00 72.55 H new ATOM 0 HA THR A 18 -5.381 -9.192 1.221 1.00 74.23 H new ATOM 0 HB THR A 18 -3.045 -11.082 1.471 1.00 0.41 H new ATOM 0 HG1 THR A 18 -3.801 -12.173 -0.451 1.00 74.40 H new ATOM 0 HG21 THR A 18 -4.866 -12.798 1.538 1.00 54.32 H new ATOM 0 HG22 THR A 18 -5.096 -11.541 2.777 1.00 54.32 H new ATOM 0 HG23 THR A 18 -6.067 -11.508 1.286 1.00 54.32 H new ATOM 201 N GLY A 19 -4.398 -7.708 3.031 1.00 52.43 N ATOM 202 CA GLY A 19 -4.125 -7.116 4.335 1.00 3.13 C ATOM 203 C GLY A 19 -3.986 -5.604 4.237 1.00 31.43 C ATOM 204 O GLY A 19 -4.491 -4.899 5.115 1.00 42.44 O ATOM 0 H GLY A 19 -4.983 -7.126 2.432 1.00 52.43 H new ATOM 0 HA2 GLY A 19 -4.930 -7.365 5.026 1.00 3.13 H new ATOM 0 HA3 GLY A 19 -3.209 -7.542 4.746 1.00 3.13 H new ATOM 208 N CYS A 20 -3.267 -5.098 3.228 1.00 74.13 N ATOM 209 CA CYS A 20 -3.124 -3.651 3.051 1.00 21.45 C ATOM 210 C CYS A 20 -4.294 -3.142 2.219 1.00 44.34 C ATOM 211 O CYS A 20 -4.976 -3.928 1.562 1.00 52.01 O ATOM 212 CB CYS A 20 -1.823 -3.290 2.334 1.00 41.13 C ATOM 213 SG CYS A 20 -1.519 -1.520 2.164 1.00 11.54 S ATOM 0 H CYS A 20 -2.781 -5.662 2.531 1.00 74.13 H new ATOM 0 HA CYS A 20 -3.108 -3.190 4.039 1.00 21.45 H new ATOM 0 HB2 CYS A 20 -0.990 -3.737 2.876 1.00 41.13 H new ATOM 0 HB3 CYS A 20 -1.835 -3.739 1.341 1.00 41.13 H new ATOM 0 HG CYS A 20 -1.151 -1.258 0.945 1.00 11.54 H new ATOM 218 N ARG A 21 -4.486 -1.822 2.188 1.00 54.41 N ATOM 219 CA ARG A 21 -5.536 -1.178 1.420 1.00 3.12 C ATOM 220 C ARG A 21 -4.807 -0.166 0.541 1.00 44.43 C ATOM 221 O ARG A 21 -4.819 1.018 0.841 1.00 61.31 O ATOM 222 CB ARG A 21 -6.577 -0.580 2.388 1.00 43.13 C ATOM 223 CG ARG A 21 -7.324 -1.670 3.182 1.00 13.13 C ATOM 224 CD ARG A 21 -8.276 -1.078 4.230 1.00 61.14 C ATOM 225 NE ARG A 21 -9.046 -2.136 4.904 1.00 24.44 N ATOM 226 CZ ARG A 21 -10.217 -1.989 5.537 1.00 24.53 C ATOM 227 NH1 ARG A 21 -10.632 -0.788 5.922 1.00 55.13 N ATOM 228 NH2 ARG A 21 -10.970 -3.053 5.791 1.00 32.24 N ATOM 0 H ARG A 21 -3.903 -1.166 2.707 1.00 54.41 H new ATOM 0 HA ARG A 21 -6.114 -1.846 0.782 1.00 3.12 H new ATOM 0 HB2 ARG A 21 -6.079 0.097 3.082 1.00 43.13 H new ATOM 0 HB3 ARG A 21 -7.296 0.014 1.824 1.00 43.13 H new ATOM 0 HG2 ARG A 21 -7.890 -2.295 2.492 1.00 13.13 H new ATOM 0 HG3 ARG A 21 -6.599 -2.317 3.677 1.00 13.13 H new ATOM 0 HD2 ARG A 21 -7.705 -0.514 4.967 1.00 61.14 H new ATOM 0 HD3 ARG A 21 -8.959 -0.376 3.751 1.00 61.14 H new ATOM 0 HE ARG A 21 -8.648 -3.075 4.887 1.00 24.44 H new ATOM 0 HH11 ARG A 21 -10.057 0.034 5.736 1.00 55.13 H new ATOM 0 HH12 ARG A 21 -11.526 -0.687 6.403 1.00 55.13 H new ATOM 0 HH21 ARG A 21 -10.656 -3.980 5.504 1.00 32.24 H new ATOM 0 HH22 ARG A 21 -11.862 -2.943 6.273 1.00 32.24 H new ATOM 242 N CYS A 22 -3.981 -0.626 -0.415 1.00 12.44 N ATOM 243 CA CYS A 22 -3.235 0.264 -1.311 1.00 15.21 C ATOM 244 C CYS A 22 -4.078 0.738 -2.487 1.00 52.34 C ATOM 245 O CYS A 22 -3.785 1.815 -3.001 1.00 41.03 O ATOM 246 CB CYS A 22 -1.917 -0.321 -1.861 1.00 53.23 C ATOM 247 SG CYS A 22 -0.326 0.193 -1.125 1.00 71.21 S ATOM 0 H CYS A 22 -3.815 -1.618 -0.585 1.00 12.44 H new ATOM 0 HA CYS A 22 -2.976 1.104 -0.666 1.00 15.21 H new ATOM 0 HB2 CYS A 22 -1.981 -1.406 -1.775 1.00 53.23 H new ATOM 0 HB3 CYS A 22 -1.875 -0.087 -2.925 1.00 53.23 H new ATOM 0 HG CYS A 22 0.649 -0.416 -1.731 1.00 71.21 H new ATOM 252 N THR A 23 -5.080 -0.020 -2.922 1.00 45.30 N ATOM 253 CA THR A 23 -5.939 0.375 -4.028 1.00 3.03 C ATOM 254 C THR A 23 -7.396 0.144 -3.625 1.00 0.24 C ATOM 255 O THR A 23 -8.184 -0.519 -4.301 1.00 62.13 O ATOM 256 CB THR A 23 -5.441 -0.183 -5.376 1.00 70.13 C ATOM 257 OG1 THR A 23 -5.963 0.612 -6.420 1.00 62.24 O ATOM 258 CG2 THR A 23 -5.682 -1.676 -5.629 1.00 21.04 C ATOM 0 H THR A 23 -5.318 -0.925 -2.516 1.00 45.30 H new ATOM 0 HA THR A 23 -5.885 1.445 -4.231 1.00 3.03 H new ATOM 0 HB THR A 23 -4.353 -0.121 -5.338 1.00 70.13 H new ATOM 0 HG1 THR A 23 -5.651 0.266 -7.282 1.00 62.24 H new ATOM 0 HG21 THR A 23 -5.288 -1.947 -6.608 1.00 21.04 H new ATOM 0 HG22 THR A 23 -5.178 -2.261 -4.860 1.00 21.04 H new ATOM 0 HG23 THR A 23 -6.752 -1.882 -5.599 1.00 21.04 H new