USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 THR OG1 : rot 101:sc= 2.33 USER MOD Set 1.2: A 6 SER OG : rot 80:sc= 1.04 USER MOD Single : A 5 LYS NZ :NH3+ 157:sc= -0.104 (180deg=-0.546) USER MOD ----------------------------------------------------------------- ATOM 45 N THR A 4 -1.181 0.729 -0.086 1.00 0.00 N ATOM 46 CA THR A 4 -2.253 1.371 -0.828 1.00 0.00 C ATOM 47 C THR A 4 -3.410 1.725 0.099 1.00 0.00 C ATOM 48 O THR A 4 -3.735 0.968 1.014 1.00 0.00 O ATOM 49 CB THR A 4 -2.767 0.471 -1.970 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.227 -0.781 -1.445 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.674 0.221 -2.998 1.00 0.00 C ATOM 0 HA THR A 4 -1.845 2.283 -1.263 1.00 0.00 H new ATOM 0 HB THR A 4 -3.595 0.985 -2.458 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.205 -0.773 -1.389 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.061 -0.416 -3.793 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.348 1.171 -3.421 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.829 -0.271 -2.518 1.00 0.00 H new ATOM 59 N LYS A 5 -4.034 2.873 -0.144 1.00 0.00 N ATOM 60 CA LYS A 5 -5.163 3.321 0.664 1.00 0.00 C ATOM 61 C LYS A 5 -6.451 2.622 0.219 1.00 0.00 C ATOM 62 O LYS A 5 -7.497 3.251 0.039 1.00 0.00 O ATOM 63 CB LYS A 5 -5.316 4.847 0.581 1.00 0.00 C ATOM 64 CG LYS A 5 -5.617 5.367 -0.818 1.00 0.00 C ATOM 65 CD LYS A 5 -5.883 6.864 -0.808 1.00 0.00 C ATOM 66 CE LYS A 5 -6.509 7.328 -2.113 1.00 0.00 C ATOM 67 NZ LYS A 5 -7.848 6.709 -2.336 1.00 0.00 N ATOM 0 H LYS A 5 -3.776 3.512 -0.896 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.970 3.055 1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.116 5.158 1.252 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.399 5.313 0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.777 5.150 -1.477 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.484 4.845 -1.223 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.545 7.111 0.022 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.948 7.399 -0.641 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.607 8.413 -2.103 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.849 7.075 -2.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.402 7.304 -2.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.728 5.763 -2.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.349 6.628 -1.428 1.00 0.00 H new ATOM 81 N SER A 6 -6.355 1.319 0.037 1.00 0.00 N ATOM 82 CA SER A 6 -7.484 0.511 -0.386 1.00 0.00 C ATOM 83 C SER A 6 -7.880 -0.459 0.720 1.00 0.00 C ATOM 84 O SER A 6 -7.295 -0.447 1.801 1.00 0.00 O ATOM 85 CB SER A 6 -7.118 -0.258 -1.659 1.00 0.00 C ATOM 86 OG SER A 6 -5.920 -1.000 -1.480 1.00 0.00 O ATOM 0 H SER A 6 -5.494 0.791 0.178 1.00 0.00 H new ATOM 0 HA SER A 6 -8.332 1.163 -0.595 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.931 -0.933 -1.927 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.997 0.440 -2.487 1.00 0.00 H new ATOM 0 HG SER A 6 -6.117 -1.827 -0.992 1.00 0.00 H new ATOM 92 N ILE A 7 -8.858 -1.310 0.439 1.00 0.00 N ATOM 93 CA ILE A 7 -9.313 -2.299 1.402 1.00 0.00 C ATOM 94 C ILE A 7 -9.583 -3.616 0.683 1.00 0.00 C ATOM 95 O ILE A 7 -10.505 -3.705 -0.125 1.00 0.00 O ATOM 96 CB ILE A 7 -10.601 -1.849 2.135 1.00 0.00 C ATOM 97 CG1 ILE A 7 -10.372 -0.525 2.874 1.00 0.00 C ATOM 98 CG2 ILE A 7 -11.062 -2.926 3.110 1.00 0.00 C ATOM 99 CD1 ILE A 7 -11.619 0.036 3.526 1.00 0.00 C ATOM 0 H ILE A 7 -9.352 -1.333 -0.453 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.528 -2.420 2.148 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.381 -1.695 1.390 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.609 -0.674 3.638 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.979 0.209 2.171 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.968 -2.594 3.617 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.268 -3.847 2.564 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.280 -3.108 3.847 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.377 0.972 4.029 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.377 0.218 2.764 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.001 -0.679 4.255 1.00 0.00 H new ATOM 111 N PRO A 8 -8.784 -4.659 0.962 1.00 0.00 N ATOM 112 CA PRO A 8 -7.670 -4.602 1.916 1.00 0.00 C ATOM 113 C PRO A 8 -6.476 -3.816 1.369 1.00 0.00 C ATOM 114 O PRO A 8 -6.221 -3.812 0.162 1.00 0.00 O ATOM 115 CB PRO A 8 -7.284 -6.077 2.123 1.00 0.00 C ATOM 116 CG PRO A 8 -8.343 -6.876 1.435 1.00 0.00 C ATOM 117 CD PRO A 8 -8.904 -5.990 0.365 1.00 0.00 C ATOM 0 HA PRO A 8 -7.957 -4.092 2.836 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.301 -6.287 1.702 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.236 -6.323 3.184 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.927 -7.788 1.007 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.120 -7.179 2.137 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.341 -6.070 -0.565 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.940 -6.239 0.133 1.00 0.00 H new ATOM 125 N PRO A 9 -5.734 -3.128 2.250 1.00 0.00 N ATOM 126 CA PRO A 9 -4.569 -2.336 1.855 1.00 0.00 C ATOM 127 C PRO A 9 -3.402 -3.220 1.424 1.00 0.00 C ATOM 128 O PRO A 9 -2.973 -4.105 2.168 1.00 0.00 O ATOM 129 CB PRO A 9 -4.198 -1.554 3.127 1.00 0.00 C ATOM 130 CG PRO A 9 -5.336 -1.755 4.073 1.00 0.00 C ATOM 131 CD PRO A 9 -5.968 -3.063 3.697 1.00 0.00 C ATOM 0 HA PRO A 9 -4.789 -1.694 1.002 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.265 -1.921 3.554 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.054 -0.496 2.908 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.985 -1.775 5.105 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.055 -0.939 3.996 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.507 -3.901 4.220 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.031 -3.083 3.937 1.00 0.00 H new ATOM 139 N ILE A 10 -2.886 -2.974 0.229 1.00 0.00 N ATOM 140 CA ILE A 10 -1.767 -3.743 -0.285 1.00 0.00 C ATOM 141 C ILE A 10 -0.469 -3.229 0.321 1.00 0.00 C ATOM 142 O ILE A 10 -0.143 -2.047 0.199 1.00 0.00 O ATOM 143 CB ILE A 10 -1.684 -3.663 -1.826 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.003 -4.127 -2.452 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.520 -4.503 -2.343 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.051 -3.974 -3.958 1.00 0.00 C ATOM 0 H ILE A 10 -3.226 -2.248 -0.401 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.921 -4.786 -0.007 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.510 -2.626 -2.112 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.167 -5.174 -2.197 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.823 -3.559 -2.012 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.477 -4.435 -3.430 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.413 -4.132 -1.919 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.664 -5.543 -2.050 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.015 -4.323 -4.329 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.919 -2.925 -4.221 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.253 -4.564 -4.409 1.00 0.00 H new ATOM 171 N PHE A 12 3.548 -3.228 0.418 1.00 0.00 N ATOM 172 CA PHE A 12 4.732 -3.497 -0.377 1.00 0.00 C ATOM 173 C PHE A 12 5.894 -3.839 0.546 1.00 0.00 C ATOM 174 O PHE A 12 5.966 -3.332 1.664 1.00 0.00 O ATOM 175 CB PHE A 12 5.084 -2.292 -1.257 1.00 0.00 C ATOM 176 CG PHE A 12 4.087 -2.008 -2.349 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.764 -1.710 -2.052 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.478 -2.030 -3.678 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.854 -1.443 -3.056 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.572 -1.763 -4.688 1.00 0.00 C ATOM 181 CZ PHE A 12 2.259 -1.470 -4.376 1.00 0.00 C ATOM 0 HA PHE A 12 4.532 -4.343 -1.034 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.173 -1.409 -0.624 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.062 -2.460 -1.709 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.442 -1.687 -1.021 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.503 -2.259 -3.928 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.828 -1.214 -2.809 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.891 -1.784 -5.720 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.550 -1.262 -5.163 1.00 0.00 H new ATOM 191 N PRO A 13 6.806 -4.718 0.099 1.00 0.00 N ATOM 192 CA PRO A 13 7.968 -5.146 0.896 1.00 0.00 C ATOM 193 C PRO A 13 8.831 -3.983 1.388 1.00 0.00 C ATOM 194 O PRO A 13 9.491 -4.091 2.419 1.00 0.00 O ATOM 195 CB PRO A 13 8.764 -6.021 -0.076 1.00 0.00 C ATOM 196 CG PRO A 13 7.763 -6.496 -1.070 1.00 0.00 C ATOM 197 CD PRO A 13 6.769 -5.380 -1.216 1.00 0.00 C ATOM 0 HA PRO A 13 7.654 -5.657 1.806 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.560 -5.453 -0.557 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.236 -6.857 0.440 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.238 -6.724 -2.024 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.277 -7.410 -0.729 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.047 -4.696 -2.018 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.773 -5.757 -1.449 1.00 0.00 H new ATOM 205 N ASP A 14 8.833 -2.885 0.644 1.00 0.00 N ATOM 206 CA ASP A 14 9.626 -1.715 1.010 1.00 0.00 C ATOM 207 C ASP A 14 8.967 -0.939 2.150 1.00 0.00 C ATOM 208 O ASP A 14 9.649 -0.333 2.975 1.00 0.00 O ATOM 209 CB ASP A 14 9.843 -0.799 -0.203 1.00 0.00 C ATOM 210 CG ASP A 14 8.682 0.145 -0.460 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.538 -0.331 -0.617 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.916 1.371 -0.518 1.00 0.00 O ATOM 0 H ASP A 14 8.295 -2.778 -0.216 1.00 0.00 H new ATOM 0 HA ASP A 14 10.598 -2.069 1.354 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.750 -0.214 -0.050 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.005 -1.413 -1.089 1.00 0.00 H new