USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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 Single : A 3 THR OG1 : rot -26:sc= 0.351 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 87:sc= 0.172 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -9.667 -0.393 1.346 1.00 0.00 N ATOM 31 CA THR A 3 -8.356 -0.179 2.024 1.00 0.00 C ATOM 32 C THR A 3 -7.206 -0.517 1.074 1.00 0.00 C ATOM 33 O THR A 3 -6.258 -1.184 1.443 1.00 0.00 O ATOM 34 CB THR A 3 -8.366 -1.132 3.220 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.685 -2.444 2.776 1.00 0.00 O ATOM 36 CG2 THR A 3 -9.410 -0.667 4.237 1.00 0.00 C ATOM 0 HA THR A 3 -8.216 0.857 2.332 1.00 0.00 H new ATOM 0 HB THR A 3 -7.382 -1.136 3.689 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.219 -2.391 1.956 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.416 -1.347 5.089 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.164 0.339 4.577 1.00 0.00 H new ATOM 0 HG23 THR A 3 -10.395 -0.661 3.770 1.00 0.00 H new ATOM 44 N LEU A 4 -7.283 -0.063 -0.147 1.00 0.00 N ATOM 45 CA LEU A 4 -6.198 -0.354 -1.122 1.00 0.00 C ATOM 46 C LEU A 4 -4.983 0.525 -0.833 1.00 0.00 C ATOM 47 O LEU A 4 -3.882 0.036 -0.688 1.00 0.00 O ATOM 48 CB LEU A 4 -6.790 -0.029 -2.495 1.00 0.00 C ATOM 49 CG LEU A 4 -7.817 -1.097 -2.877 1.00 0.00 C ATOM 50 CD1 LEU A 4 -8.966 -0.450 -3.652 1.00 0.00 C ATOM 51 CD2 LEU A 4 -7.148 -2.157 -3.754 1.00 0.00 C ATOM 0 H LEU A 4 -8.053 0.498 -0.511 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.860 -1.389 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.262 0.953 -2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.998 0.013 -3.243 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.206 -1.564 -1.972 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.697 -1.212 -3.923 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.445 0.306 -3.029 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.577 0.018 -4.556 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.879 -2.918 -4.026 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.758 -1.688 -4.658 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.329 -2.621 -3.204 1.00 0.00 H new ATOM 63 N GLU A 5 -5.166 1.817 -0.733 1.00 0.00 N ATOM 64 CA GLU A 5 -4.005 2.706 -0.437 1.00 0.00 C ATOM 65 C GLU A 5 -3.353 2.262 0.866 1.00 0.00 C ATOM 66 O GLU A 5 -2.144 2.236 0.990 1.00 0.00 O ATOM 67 CB GLU A 5 -4.586 4.115 -0.311 1.00 0.00 C ATOM 68 CG GLU A 5 -4.287 4.907 -1.585 1.00 0.00 C ATOM 69 CD GLU A 5 -5.117 6.191 -1.595 1.00 0.00 C ATOM 70 OE1 GLU A 5 -5.316 6.753 -0.532 1.00 0.00 O ATOM 71 OE2 GLU A 5 -5.541 6.591 -2.668 1.00 0.00 O ATOM 0 H GLU A 5 -6.063 2.291 -0.843 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.240 2.670 -1.212 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.662 4.063 -0.147 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.156 4.621 0.554 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.225 5.148 -1.635 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.519 4.305 -2.463 1.00 0.00 H new ATOM 78 N LYS A 6 -4.144 1.872 1.827 1.00 0.00 N ATOM 79 CA LYS A 6 -3.563 1.385 3.102 1.00 0.00 C ATOM 80 C LYS A 6 -2.731 0.131 2.815 1.00 0.00 C ATOM 81 O LYS A 6 -1.950 -0.312 3.635 1.00 0.00 O ATOM 82 CB LYS A 6 -4.763 1.050 3.991 1.00 0.00 C ATOM 83 CG LYS A 6 -4.482 1.509 5.423 1.00 0.00 C ATOM 84 CD LYS A 6 -5.409 0.769 6.389 1.00 0.00 C ATOM 85 CE LYS A 6 -6.653 1.620 6.655 1.00 0.00 C ATOM 86 NZ LYS A 6 -6.336 2.388 7.892 1.00 0.00 N ATOM 0 H LYS A 6 -5.163 1.871 1.782 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.911 2.115 3.582 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.659 1.540 3.610 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.954 -0.023 3.973 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.441 1.314 5.681 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.635 2.585 5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.697 -0.194 5.967 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.888 0.564 7.325 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.861 2.287 5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.536 0.996 6.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.143 2.996 8.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.149 1.727 8.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.495 2.978 7.729 1.00 0.00 H new ATOM 100 N LEU A 7 -2.895 -0.442 1.644 1.00 0.00 N ATOM 101 CA LEU A 7 -2.128 -1.651 1.285 1.00 0.00 C ATOM 102 C LEU A 7 -1.061 -1.284 0.243 1.00 0.00 C ATOM 103 O LEU A 7 0.011 -1.848 0.217 1.00 0.00 O ATOM 104 CB LEU A 7 -3.190 -2.624 0.730 1.00 0.00 C ATOM 105 CG LEU A 7 -3.051 -2.799 -0.788 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.906 -3.767 -1.097 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.358 -3.359 -1.355 1.00 0.00 C ATOM 0 H LEU A 7 -3.537 -0.111 0.924 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.589 -2.100 2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.090 -3.592 1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.186 -2.250 0.965 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.836 -1.833 -1.244 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.812 -3.887 -2.176 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.975 -3.369 -0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.115 -4.735 -0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.262 -3.484 -2.434 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.570 -4.324 -0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.173 -2.668 -1.141 1.00 0.00 H new ATOM 119 N MET A 8 -1.359 -0.339 -0.614 1.00 0.00 N ATOM 120 CA MET A 8 -0.380 0.073 -1.662 1.00 0.00 C ATOM 121 C MET A 8 0.831 0.751 -1.024 1.00 0.00 C ATOM 122 O MET A 8 1.955 0.538 -1.434 1.00 0.00 O ATOM 123 CB MET A 8 -1.140 1.057 -2.552 1.00 0.00 C ATOM 124 CG MET A 8 -0.277 1.422 -3.762 1.00 0.00 C ATOM 125 SD MET A 8 -0.657 0.305 -5.135 1.00 0.00 S ATOM 126 CE MET A 8 -1.769 1.416 -6.032 1.00 0.00 C ATOM 0 H MET A 8 -2.245 0.167 -0.631 1.00 0.00 H new ATOM 0 HA MET A 8 -0.002 -0.779 -2.227 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.080 0.614 -2.882 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.392 1.955 -1.987 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.464 2.455 -4.057 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.779 1.351 -3.503 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.130 0.920 -6.933 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.616 1.674 -5.396 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.232 2.324 -6.308 1.00 0.00 H new ATOM 136 N LYS A 9 0.613 1.565 -0.025 1.00 0.00 N ATOM 137 CA LYS A 9 1.761 2.255 0.643 1.00 0.00 C ATOM 138 C LYS A 9 2.851 1.235 0.998 1.00 0.00 C ATOM 139 O LYS A 9 4.020 1.558 1.074 1.00 0.00 O ATOM 140 CB LYS A 9 1.172 2.877 1.913 1.00 0.00 C ATOM 141 CG LYS A 9 1.359 4.396 1.876 1.00 0.00 C ATOM 142 CD LYS A 9 0.528 4.986 0.734 1.00 0.00 C ATOM 143 CE LYS A 9 1.260 6.193 0.141 1.00 0.00 C ATOM 144 NZ LYS A 9 0.453 6.583 -1.049 1.00 0.00 N ATOM 0 H LYS A 9 -0.307 1.783 0.358 1.00 0.00 H new ATOM 0 HA LYS A 9 2.222 3.007 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.113 2.633 1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.661 2.462 2.794 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.053 4.834 2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.412 4.640 1.737 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.363 4.233 -0.036 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.453 5.287 1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.323 7.009 0.860 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.281 5.937 -0.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.891 7.405 -1.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.416 5.788 -1.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.512 6.828 -0.749 1.00 0.00 H new ATOM 158 N ALA A 10 2.469 0.003 1.209 1.00 0.00 N ATOM 159 CA ALA A 10 3.461 -1.052 1.555 1.00 0.00 C ATOM 160 C ALA A 10 4.165 -1.563 0.297 1.00 0.00 C ATOM 161 O ALA A 10 5.206 -2.186 0.365 1.00 0.00 O ATOM 162 CB ALA A 10 2.634 -2.177 2.168 1.00 0.00 C ATOM 0 H ALA A 10 1.502 -0.318 1.155 1.00 0.00 H new ATOM 0 HA ALA A 10 4.232 -0.678 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.291 -2.999 2.452 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.114 -1.806 3.051 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.905 -2.531 1.439 1.00 0.00 H new ATOM 168 N PHE A 11 3.597 -1.321 -0.847 1.00 0.00 N ATOM 169 CA PHE A 11 4.218 -1.803 -2.105 1.00 0.00 C ATOM 170 C PHE A 11 5.098 -0.702 -2.698 1.00 0.00 C ATOM 171 O PHE A 11 5.688 -0.861 -3.748 1.00 0.00 O ATOM 172 CB PHE A 11 3.035 -2.113 -3.027 1.00 0.00 C ATOM 173 CG PHE A 11 2.242 -3.291 -2.491 1.00 0.00 C ATOM 174 CD1 PHE A 11 1.742 -3.274 -1.180 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.996 -4.398 -3.311 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.005 -4.356 -0.692 1.00 0.00 C ATOM 177 CE2 PHE A 11 1.256 -5.482 -2.821 1.00 0.00 C ATOM 178 CZ PHE A 11 0.760 -5.461 -1.512 1.00 0.00 C ATOM 0 H PHE A 11 2.724 -0.807 -0.965 1.00 0.00 H new ATOM 0 HA PHE A 11 4.855 -2.675 -1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.390 -1.238 -3.108 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.397 -2.336 -4.031 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.928 -2.420 -0.545 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.377 -4.417 -4.322 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.625 -4.339 0.319 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.068 -6.336 -3.455 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.189 -6.297 -1.136 1.00 0.00 H new ATOM 188 N GLU A 12 5.185 0.415 -2.027 1.00 0.00 N ATOM 189 CA GLU A 12 6.021 1.537 -2.543 1.00 0.00 C ATOM 190 C GLU A 12 6.813 2.183 -1.402 1.00 0.00 C ATOM 191 O GLU A 12 7.958 2.559 -1.564 1.00 0.00 O ATOM 192 CB GLU A 12 5.016 2.534 -3.120 1.00 0.00 C ATOM 193 CG GLU A 12 5.233 2.672 -4.629 1.00 0.00 C ATOM 194 CD GLU A 12 3.885 2.873 -5.324 1.00 0.00 C ATOM 195 OE1 GLU A 12 3.278 3.910 -5.110 1.00 0.00 O ATOM 196 OE2 GLU A 12 3.482 1.987 -6.060 1.00 0.00 O ATOM 0 H GLU A 12 4.712 0.599 -1.142 1.00 0.00 H new ATOM 0 HA GLU A 12 6.748 1.203 -3.283 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.999 2.197 -2.919 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.133 3.504 -2.636 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.890 3.516 -4.837 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.726 1.781 -5.019 1.00 0.00 H new ATOM 203 N SER A 13 6.205 2.327 -0.255 1.00 0.00 N ATOM 204 CA SER A 13 6.909 2.965 0.892 1.00 0.00 C ATOM 205 C SER A 13 7.620 1.920 1.757 1.00 0.00 C ATOM 206 O SER A 13 8.529 2.236 2.501 1.00 0.00 O ATOM 207 CB SER A 13 5.813 3.667 1.691 1.00 0.00 C ATOM 208 OG SER A 13 4.904 4.292 0.795 1.00 0.00 O ATOM 0 H SER A 13 5.248 2.029 -0.064 1.00 0.00 H new ATOM 0 HA SER A 13 7.681 3.657 0.554 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.286 2.947 2.318 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.252 4.409 2.358 1.00 0.00 H new ATOM 0 HG SER A 13 4.209 3.652 0.534 1.00 0.00 H new