USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Set 1.1: A 4 THR OG1 : rot 113:sc= 0.831 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.0402 USER MOD Single : A 1 GLY N :NH3+ 168:sc= -0.282 (180deg=-0.368) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc=-0.00169 (180deg=-0.122) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.940 -0.955 4.381 1.00 0.00 N ATOM 2 CA GLY A 1 -7.121 -1.946 5.020 1.00 0.00 C ATOM 3 C GLY A 1 -6.330 -2.753 4.025 1.00 0.00 C ATOM 4 O GLY A 1 -6.454 -3.980 3.969 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.613 -0.563 5.071 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.438 -1.458 5.715 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.752 -2.613 5.608 1.00 0.00 H new ATOM 8 N ARG A 2 -5.551 -2.078 3.210 1.00 0.00 N ATOM 9 CA ARG A 2 -4.692 -2.744 2.236 1.00 0.00 C ATOM 10 C ARG A 2 -3.347 -2.080 2.203 1.00 0.00 C ATOM 11 O ARG A 2 -3.252 -0.927 1.828 1.00 0.00 O ATOM 12 CB ARG A 2 -5.266 -2.692 0.818 1.00 0.00 C ATOM 13 CG ARG A 2 -6.552 -3.445 0.592 1.00 0.00 C ATOM 14 CD ARG A 2 -6.976 -3.325 -0.859 1.00 0.00 C ATOM 15 NE ARG A 2 -7.220 -1.927 -1.249 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.783 -1.353 -2.395 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.973 -2.013 -3.223 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.135 -0.118 -2.694 1.00 0.00 N ATOM 0 H ARG A 2 -5.489 -1.060 3.197 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.617 -3.785 2.550 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.430 -1.647 0.553 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.516 -3.082 0.130 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.419 -4.494 0.855 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.333 -3.050 1.241 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.203 -3.750 -1.499 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.881 -3.910 -1.022 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.759 -1.346 -0.607 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.675 -2.962 -2.996 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.651 -1.569 -4.083 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.738 0.408 -2.061 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.804 0.312 -3.558 1.00 0.00 H new ATOM 32 N CYS A 3 -2.335 -2.778 2.597 1.00 0.00 N ATOM 33 CA CYS A 3 -0.995 -2.262 2.535 1.00 0.00 C ATOM 34 C CYS A 3 -0.227 -3.025 1.484 1.00 0.00 C ATOM 35 O CYS A 3 -0.308 -4.262 1.414 1.00 0.00 O ATOM 36 CB CYS A 3 -0.312 -2.348 3.894 1.00 0.00 C ATOM 37 SG CYS A 3 -1.103 -1.330 5.186 1.00 0.00 S ATOM 0 H CYS A 3 -2.406 -3.724 2.972 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.024 -1.207 2.262 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.303 -3.388 4.220 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.728 -2.038 3.787 1.00 0.00 H new ATOM 42 N THR A 4 0.452 -2.318 0.641 1.00 0.00 N ATOM 43 CA THR A 4 1.184 -2.910 -0.430 1.00 0.00 C ATOM 44 C THR A 4 2.645 -3.094 -0.066 1.00 0.00 C ATOM 45 O THR A 4 3.257 -2.221 0.548 1.00 0.00 O ATOM 46 CB THR A 4 1.072 -2.026 -1.689 1.00 0.00 C ATOM 47 OG1 THR A 4 1.462 -0.670 -1.377 1.00 0.00 O ATOM 48 CG2 THR A 4 -0.351 -2.026 -2.219 1.00 0.00 C ATOM 0 H THR A 4 0.515 -1.301 0.677 1.00 0.00 H new ATOM 0 HA THR A 4 0.756 -3.893 -0.628 1.00 0.00 H new ATOM 0 HB THR A 4 1.736 -2.434 -2.451 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.294 -0.453 -1.846 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.408 -1.397 -3.107 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.643 -3.044 -2.476 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.024 -1.637 -1.455 1.00 0.00 H new ATOM 56 N LYS A 5 3.196 -4.239 -0.402 1.00 0.00 N ATOM 57 CA LYS A 5 4.602 -4.446 -0.231 1.00 0.00 C ATOM 58 C LYS A 5 5.255 -4.100 -1.543 1.00 0.00 C ATOM 59 O LYS A 5 5.389 -4.944 -2.440 1.00 0.00 O ATOM 60 CB LYS A 5 4.938 -5.876 0.179 1.00 0.00 C ATOM 61 CG LYS A 5 4.245 -6.344 1.442 1.00 0.00 C ATOM 62 CD LYS A 5 4.718 -7.727 1.834 1.00 0.00 C ATOM 63 CE LYS A 5 3.962 -8.259 3.035 1.00 0.00 C ATOM 64 NZ LYS A 5 2.542 -8.544 2.722 1.00 0.00 N ATOM 0 H LYS A 5 2.688 -5.033 -0.793 1.00 0.00 H new ATOM 0 HA LYS A 5 4.970 -3.815 0.578 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.671 -6.547 -0.637 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.016 -5.957 0.319 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.445 -5.643 2.253 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.166 -6.354 1.288 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.589 -8.408 0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.784 -7.697 2.059 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.444 -9.170 3.391 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.015 -7.533 3.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.113 -9.075 3.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.030 -7.649 2.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.485 -9.109 1.850 1.00 0.00 H new ATOM 78 N SER A 6 5.538 -2.856 -1.688 1.00 0.00 N ATOM 79 CA SER A 6 6.096 -2.297 -2.875 1.00 0.00 C ATOM 80 C SER A 6 6.800 -1.014 -2.486 1.00 0.00 C ATOM 81 O SER A 6 6.988 -0.764 -1.288 1.00 0.00 O ATOM 82 CB SER A 6 4.952 -2.031 -3.861 1.00 0.00 C ATOM 83 OG SER A 6 3.885 -1.328 -3.228 1.00 0.00 O ATOM 0 H SER A 6 5.382 -2.166 -0.953 1.00 0.00 H new ATOM 0 HA SER A 6 6.812 -2.967 -3.351 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.323 -1.452 -4.706 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.584 -2.976 -4.260 1.00 0.00 H new ATOM 0 HG SER A 6 3.168 -1.169 -3.877 1.00 0.00 H new ATOM 89 N ILE A 7 7.241 -0.240 -3.440 1.00 0.00 N ATOM 90 CA ILE A 7 7.828 1.031 -3.134 1.00 0.00 C ATOM 91 C ILE A 7 7.066 2.157 -3.844 1.00 0.00 C ATOM 92 O ILE A 7 7.012 2.195 -5.080 1.00 0.00 O ATOM 93 CB ILE A 7 9.347 1.095 -3.464 1.00 0.00 C ATOM 94 CG1 ILE A 7 9.633 0.688 -4.923 1.00 0.00 C ATOM 95 CG2 ILE A 7 10.142 0.235 -2.486 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.085 0.800 -5.318 1.00 0.00 C ATOM 0 H ILE A 7 7.204 -0.469 -4.433 1.00 0.00 H new ATOM 0 HA ILE A 7 7.743 1.167 -2.056 1.00 0.00 H new ATOM 0 HB ILE A 7 9.669 2.131 -3.353 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.304 -0.340 -5.074 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.037 1.314 -5.587 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.203 0.291 -2.731 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.985 0.599 -1.471 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.808 -0.800 -2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.204 0.496 -6.358 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.415 1.832 -5.202 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.687 0.153 -4.680 1.00 0.00 H new ATOM 108 N PRO A 8 6.419 3.061 -3.100 1.00 0.00 N ATOM 109 CA PRO A 8 6.370 3.034 -1.634 1.00 0.00 C ATOM 110 C PRO A 8 5.220 2.150 -1.106 1.00 0.00 C ATOM 111 O PRO A 8 4.194 1.969 -1.794 1.00 0.00 O ATOM 112 CB PRO A 8 6.093 4.501 -1.298 1.00 0.00 C ATOM 113 CG PRO A 8 5.261 4.991 -2.427 1.00 0.00 C ATOM 114 CD PRO A 8 5.680 4.210 -3.644 1.00 0.00 C ATOM 0 HA PRO A 8 7.277 2.623 -1.190 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.569 4.598 -0.347 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.019 5.070 -1.211 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.201 4.844 -2.219 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.410 6.059 -2.583 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.817 3.888 -4.227 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.306 4.809 -4.305 1.00 0.00 H new ATOM 122 N PRO A 9 5.380 1.566 0.092 1.00 0.00 N ATOM 123 CA PRO A 9 4.335 0.763 0.712 1.00 0.00 C ATOM 124 C PRO A 9 3.160 1.651 1.116 1.00 0.00 C ATOM 125 O PRO A 9 3.272 2.505 2.019 1.00 0.00 O ATOM 126 CB PRO A 9 5.016 0.150 1.944 1.00 0.00 C ATOM 127 CG PRO A 9 6.163 1.051 2.240 1.00 0.00 C ATOM 128 CD PRO A 9 6.597 1.630 0.926 1.00 0.00 C ATOM 0 HA PRO A 9 3.928 0.002 0.046 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.329 0.096 2.788 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.355 -0.866 1.743 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.869 1.839 2.933 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.978 0.501 2.710 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.951 2.655 1.038 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.413 1.057 0.487 1.00 0.00 H new ATOM 136 N ARG A 10 2.064 1.496 0.434 1.00 0.00 N ATOM 137 CA ARG A 10 0.922 2.334 0.661 1.00 0.00 C ATOM 138 C ARG A 10 -0.174 1.563 1.316 1.00 0.00 C ATOM 139 O ARG A 10 -0.408 0.401 0.990 1.00 0.00 O ATOM 140 CB ARG A 10 0.435 2.974 -0.643 1.00 0.00 C ATOM 141 CG ARG A 10 1.417 3.971 -1.231 1.00 0.00 C ATOM 142 CD ARG A 10 0.918 4.555 -2.539 1.00 0.00 C ATOM 143 NE ARG A 10 1.840 5.580 -3.059 1.00 0.00 N ATOM 144 CZ ARG A 10 1.932 5.963 -4.345 1.00 0.00 C ATOM 145 NH1 ARG A 10 1.154 5.414 -5.271 1.00 0.00 N ATOM 146 NH2 ARG A 10 2.798 6.908 -4.693 1.00 0.00 N ATOM 0 H ARG A 10 1.936 0.790 -0.291 1.00 0.00 H new ATOM 0 HA ARG A 10 1.224 3.138 1.332 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.244 2.189 -1.375 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.515 3.476 -0.459 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.588 4.776 -0.516 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.377 3.481 -1.395 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.805 3.759 -3.275 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.069 4.994 -2.390 1.00 0.00 H new ATOM 0 HE ARG A 10 2.459 6.036 -2.389 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.479 4.695 -5.009 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.231 5.711 -6.244 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.391 7.341 -3.986 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.870 7.200 -5.668 1.00 0.00 H new ATOM 160 N CYS A 11 -0.814 2.187 2.248 1.00 0.00 N ATOM 161 CA CYS A 11 -1.903 1.592 2.945 1.00 0.00 C ATOM 162 C CYS A 11 -3.165 2.325 2.625 1.00 0.00 C ATOM 163 O CYS A 11 -3.284 3.513 2.876 1.00 0.00 O ATOM 164 CB CYS A 11 -1.651 1.563 4.447 1.00 0.00 C ATOM 165 SG CYS A 11 -0.255 0.498 4.932 1.00 0.00 S ATOM 0 H CYS A 11 -0.592 3.136 2.550 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.003 0.557 2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.460 2.578 4.795 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.553 1.217 4.952 1.00 0.00 H new ATOM 170 N PHE A 12 -4.072 1.633 2.030 1.00 0.00 N ATOM 171 CA PHE A 12 -5.337 2.181 1.659 1.00 0.00 C ATOM 172 C PHE A 12 -6.282 2.089 2.839 1.00 0.00 C ATOM 173 O PHE A 12 -6.235 1.101 3.586 1.00 0.00 O ATOM 174 CB PHE A 12 -5.894 1.444 0.442 1.00 0.00 C ATOM 175 CG PHE A 12 -5.037 1.591 -0.785 1.00 0.00 C ATOM 176 CD1 PHE A 12 -5.275 2.612 -1.686 1.00 0.00 C ATOM 177 CD2 PHE A 12 -3.994 0.710 -1.037 1.00 0.00 C ATOM 178 CE1 PHE A 12 -4.493 2.755 -2.811 1.00 0.00 C ATOM 179 CE2 PHE A 12 -3.209 0.849 -2.160 1.00 0.00 C ATOM 180 CZ PHE A 12 -3.457 1.873 -3.050 1.00 0.00 C ATOM 0 H PHE A 12 -3.957 0.651 1.781 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.221 3.230 1.385 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.995 0.385 0.682 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.894 1.819 0.225 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.083 3.305 -1.506 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.796 -0.094 -0.344 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.690 3.557 -3.507 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.400 0.157 -2.343 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.843 1.985 -3.931 1.00 0.00 H new ATOM 190 N PRO A 13 -7.161 3.105 3.014 1.00 0.00 N ATOM 191 CA PRO A 13 -8.090 3.224 4.167 1.00 0.00 C ATOM 192 C PRO A 13 -9.014 2.016 4.386 1.00 0.00 C ATOM 193 O PRO A 13 -9.588 1.856 5.475 1.00 0.00 O ATOM 194 CB PRO A 13 -8.922 4.478 3.841 1.00 0.00 C ATOM 195 CG PRO A 13 -8.702 4.723 2.390 1.00 0.00 C ATOM 196 CD PRO A 13 -7.312 4.256 2.103 1.00 0.00 C ATOM 0 HA PRO A 13 -7.523 3.281 5.096 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.978 4.318 4.058 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.600 5.331 4.438 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.429 4.179 1.787 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.816 5.780 2.150 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.190 3.965 1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.574 5.032 2.306 1.00 0.00 H new ATOM 204 N ASP A 14 -9.147 1.159 3.386 1.00 0.00 N ATOM 205 CA ASP A 14 -10.001 -0.020 3.523 1.00 0.00 C ATOM 206 C ASP A 14 -9.227 -1.161 4.186 1.00 0.00 C ATOM 207 O ASP A 14 -9.796 -2.205 4.522 1.00 0.00 O ATOM 208 CB ASP A 14 -10.571 -0.486 2.170 1.00 0.00 C ATOM 209 CG ASP A 14 -9.586 -1.245 1.305 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.669 -0.623 0.730 1.00 0.00 O ATOM 211 OD2 ASP A 14 -9.745 -2.476 1.152 1.00 0.00 O ATOM 0 H ASP A 14 -8.684 1.251 2.482 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.844 0.263 4.154 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.438 -1.120 2.354 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.924 0.385 1.619 1.00 0.00 H new