USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 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 39:sc= 0.546 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+ -163:sc= -0.015 (180deg=-0.514) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -9.529 -0.205 2.530 1.00 0.00 N ATOM 31 CA THR A 3 -8.109 -0.225 3.000 1.00 0.00 C ATOM 32 C THR A 3 -7.166 -0.541 1.836 1.00 0.00 C ATOM 33 O THR A 3 -6.239 -1.315 1.968 1.00 0.00 O ATOM 34 CB THR A 3 -8.049 -1.330 4.056 1.00 0.00 C ATOM 35 OG1 THR A 3 -9.156 -1.200 4.938 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.746 -1.212 4.847 1.00 0.00 C ATOM 0 HA THR A 3 -7.799 0.739 3.404 1.00 0.00 H new ATOM 0 HB THR A 3 -8.086 -2.303 3.567 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.951 -0.938 4.429 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.704 -2.000 5.599 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.898 -1.312 4.169 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.705 -0.240 5.338 1.00 0.00 H new ATOM 44 N LEU A 4 -7.400 0.057 0.701 1.00 0.00 N ATOM 45 CA LEU A 4 -6.524 -0.201 -0.472 1.00 0.00 C ATOM 46 C LEU A 4 -5.250 0.636 -0.370 1.00 0.00 C ATOM 47 O LEU A 4 -4.154 0.120 -0.456 1.00 0.00 O ATOM 48 CB LEU A 4 -7.351 0.211 -1.690 1.00 0.00 C ATOM 49 CG LEU A 4 -8.182 -0.980 -2.170 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.551 -0.490 -2.645 1.00 0.00 C ATOM 51 CD2 LEU A 4 -7.459 -1.673 -3.329 1.00 0.00 C ATOM 0 H LEU A 4 -8.162 0.714 0.537 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.212 -1.244 -0.534 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.005 1.044 -1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.694 0.555 -2.489 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.313 -1.685 -1.349 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.143 -1.339 -2.987 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.067 0.004 -1.821 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.420 0.215 -3.466 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.051 -2.522 -3.671 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.328 -0.968 -4.150 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.483 -2.023 -2.992 1.00 0.00 H new ATOM 63 N GLU A 5 -5.379 1.924 -0.180 1.00 0.00 N ATOM 64 CA GLU A 5 -4.160 2.775 -0.065 1.00 0.00 C ATOM 65 C GLU A 5 -3.282 2.251 1.065 1.00 0.00 C ATOM 66 O GLU A 5 -2.070 2.217 0.960 1.00 0.00 O ATOM 67 CB GLU A 5 -4.672 4.183 0.246 1.00 0.00 C ATOM 68 CG GLU A 5 -4.678 5.021 -1.033 1.00 0.00 C ATOM 69 CD GLU A 5 -5.455 6.316 -0.791 1.00 0.00 C ATOM 70 OE1 GLU A 5 -5.341 6.856 0.297 1.00 0.00 O ATOM 71 OE2 GLU A 5 -6.148 6.747 -1.697 1.00 0.00 O ATOM 0 H GLU A 5 -6.268 2.418 -0.100 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.557 2.769 -0.973 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.678 4.131 0.664 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.038 4.653 0.998 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.656 5.249 -1.336 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.134 4.458 -1.847 1.00 0.00 H new ATOM 78 N LYS A 6 -3.887 1.810 2.130 1.00 0.00 N ATOM 79 CA LYS A 6 -3.092 1.251 3.253 1.00 0.00 C ATOM 80 C LYS A 6 -2.386 -0.025 2.780 1.00 0.00 C ATOM 81 O LYS A 6 -1.508 -0.542 3.444 1.00 0.00 O ATOM 82 CB LYS A 6 -4.112 0.929 4.349 1.00 0.00 C ATOM 83 CG LYS A 6 -3.783 1.732 5.610 1.00 0.00 C ATOM 84 CD LYS A 6 -4.886 1.524 6.650 1.00 0.00 C ATOM 85 CE LYS A 6 -4.483 0.397 7.604 1.00 0.00 C ATOM 86 NZ LYS A 6 -4.886 0.875 8.957 1.00 0.00 N ATOM 0 H LYS A 6 -4.897 1.813 2.271 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.327 1.939 3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.118 1.169 4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.097 -0.138 4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.822 1.415 6.015 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.693 2.791 5.367 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.052 2.445 7.208 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.825 1.277 6.155 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.987 -0.535 7.349 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.411 0.204 7.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.642 0.155 9.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.386 1.760 9.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.912 1.044 8.974 1.00 0.00 H new ATOM 100 N LEU A 7 -2.768 -0.537 1.633 1.00 0.00 N ATOM 101 CA LEU A 7 -2.131 -1.770 1.115 1.00 0.00 C ATOM 102 C LEU A 7 -1.171 -1.417 -0.032 1.00 0.00 C ATOM 103 O LEU A 7 -0.195 -2.100 -0.270 1.00 0.00 O ATOM 104 CB LEU A 7 -3.314 -2.644 0.652 1.00 0.00 C ATOM 105 CG LEU A 7 -3.421 -2.676 -0.877 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.416 -3.682 -1.441 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.839 -3.098 -1.279 1.00 0.00 C ATOM 0 H LEU A 7 -3.498 -0.145 1.038 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.525 -2.295 1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.189 -3.658 1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.241 -2.258 1.075 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.206 -1.685 -1.275 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.494 -3.703 -2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.406 -3.387 -1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.631 -4.673 -1.042 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.917 -3.121 -2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.051 -4.089 -0.879 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.558 -2.384 -0.879 1.00 0.00 H new ATOM 119 N MET A 8 -1.450 -0.354 -0.743 1.00 0.00 N ATOM 120 CA MET A 8 -0.567 0.050 -1.872 1.00 0.00 C ATOM 121 C MET A 8 0.683 0.754 -1.339 1.00 0.00 C ATOM 122 O MET A 8 1.794 0.426 -1.709 1.00 0.00 O ATOM 123 CB MET A 8 -1.410 1.011 -2.717 1.00 0.00 C ATOM 124 CG MET A 8 -1.509 0.484 -4.151 1.00 0.00 C ATOM 125 SD MET A 8 -2.085 1.807 -5.242 1.00 0.00 S ATOM 126 CE MET A 8 -2.037 0.865 -6.787 1.00 0.00 C ATOM 0 H MET A 8 -2.255 0.252 -0.587 1.00 0.00 H new ATOM 0 HA MET A 8 -0.225 -0.806 -2.454 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.406 1.111 -2.286 1.00 0.00 H new ATOM 0 HB3 MET A 8 -0.960 2.004 -2.714 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.537 0.121 -4.484 1.00 0.00 H new ATOM 0 HG3 MET A 8 -2.196 -0.361 -4.193 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.361 1.501 -7.611 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.019 0.521 -6.972 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.702 0.005 -6.710 1.00 0.00 H new ATOM 136 N LYS A 9 0.511 1.717 -0.469 1.00 0.00 N ATOM 137 CA LYS A 9 1.692 2.442 0.093 1.00 0.00 C ATOM 138 C LYS A 9 2.718 1.440 0.628 1.00 0.00 C ATOM 139 O LYS A 9 3.901 1.709 0.664 1.00 0.00 O ATOM 140 CB LYS A 9 1.129 3.295 1.232 1.00 0.00 C ATOM 141 CG LYS A 9 0.993 4.748 0.769 1.00 0.00 C ATOM 142 CD LYS A 9 -0.466 5.037 0.413 1.00 0.00 C ATOM 143 CE LYS A 9 -0.553 6.353 -0.365 1.00 0.00 C ATOM 144 NZ LYS A 9 -0.123 7.401 0.601 1.00 0.00 N ATOM 0 H LYS A 9 -0.395 2.033 -0.124 1.00 0.00 H new ATOM 0 HA LYS A 9 2.200 3.049 -0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.158 2.910 1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.786 3.240 2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.327 5.424 1.556 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.631 4.926 -0.096 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.874 4.222 -0.185 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.067 5.099 1.320 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.093 6.336 -1.243 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.567 6.535 -0.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.422 8.335 0.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.559 7.219 1.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.913 7.382 0.695 1.00 0.00 H new ATOM 158 N ALA A 10 2.270 0.285 1.039 1.00 0.00 N ATOM 159 CA ALA A 10 3.216 -0.735 1.564 1.00 0.00 C ATOM 160 C ALA A 10 4.094 -1.266 0.428 1.00 0.00 C ATOM 161 O ALA A 10 5.258 -1.555 0.613 1.00 0.00 O ATOM 162 CB ALA A 10 2.331 -1.849 2.124 1.00 0.00 C ATOM 0 H ALA A 10 1.289 0.005 1.033 1.00 0.00 H new ATOM 0 HA ALA A 10 3.884 -0.329 2.323 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.958 -2.642 2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.696 -1.447 2.913 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.707 -2.253 1.327 1.00 0.00 H new ATOM 168 N PHE A 11 3.543 -1.390 -0.749 1.00 0.00 N ATOM 169 CA PHE A 11 4.346 -1.898 -1.895 1.00 0.00 C ATOM 170 C PHE A 11 5.267 -0.798 -2.429 1.00 0.00 C ATOM 171 O PHE A 11 6.122 -1.043 -3.257 1.00 0.00 O ATOM 172 CB PHE A 11 3.315 -2.286 -2.958 1.00 0.00 C ATOM 173 CG PHE A 11 2.321 -3.294 -2.410 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.587 -4.004 -1.229 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.120 -3.514 -3.098 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.654 -4.929 -0.743 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.190 -4.438 -2.610 1.00 0.00 C ATOM 178 CZ PHE A 11 0.456 -5.145 -1.433 1.00 0.00 C ATOM 0 H PHE A 11 2.573 -1.162 -0.965 1.00 0.00 H new ATOM 0 HA PHE A 11 4.982 -2.737 -1.611 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.786 -1.396 -3.298 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.823 -2.706 -3.826 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.511 -3.837 -0.695 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.912 -2.969 -4.007 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.860 -5.476 0.165 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.734 -4.606 -3.143 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.263 -5.858 -1.057 1.00 0.00 H new ATOM 188 N GLU A 12 5.092 0.415 -1.972 1.00 0.00 N ATOM 189 CA GLU A 12 5.952 1.528 -2.469 1.00 0.00 C ATOM 190 C GLU A 12 6.833 2.080 -1.344 1.00 0.00 C ATOM 191 O GLU A 12 7.992 2.378 -1.546 1.00 0.00 O ATOM 192 CB GLU A 12 4.970 2.599 -2.949 1.00 0.00 C ATOM 193 CG GLU A 12 5.096 2.771 -4.463 1.00 0.00 C ATOM 194 CD GLU A 12 4.717 4.202 -4.848 1.00 0.00 C ATOM 195 OE1 GLU A 12 5.589 5.055 -4.815 1.00 0.00 O ATOM 196 OE2 GLU A 12 3.561 4.421 -5.170 1.00 0.00 O ATOM 0 H GLU A 12 4.393 0.682 -1.279 1.00 0.00 H new ATOM 0 HA GLU A 12 6.626 1.199 -3.260 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.950 2.314 -2.689 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.174 3.545 -2.447 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.116 2.556 -4.780 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.447 2.061 -4.975 1.00 0.00 H new ATOM 203 N SER A 13 6.287 2.240 -0.168 1.00 0.00 N ATOM 204 CA SER A 13 7.092 2.795 0.956 1.00 0.00 C ATOM 205 C SER A 13 7.711 1.681 1.803 1.00 0.00 C ATOM 206 O SER A 13 8.708 1.880 2.468 1.00 0.00 O ATOM 207 CB SER A 13 6.106 3.619 1.785 1.00 0.00 C ATOM 208 OG SER A 13 6.367 5.002 1.587 1.00 0.00 O ATOM 0 H SER A 13 5.320 2.011 0.062 1.00 0.00 H new ATOM 0 HA SER A 13 7.926 3.395 0.592 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.082 3.385 1.492 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.201 3.367 2.841 1.00 0.00 H new ATOM 0 HG SER A 13 5.735 5.533 2.116 1.00 0.00 H new