USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= -0.0126 (180deg=-0.25) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -80:sc= 0.275 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -11.817 1.725 -0.745 1.00 0.00 N ATOM 11 CA LEU A 2 -11.233 0.389 -0.737 1.00 0.00 C ATOM 12 C LEU A 2 -9.802 0.431 -1.251 1.00 0.00 C ATOM 13 O LEU A 2 -8.855 0.546 -0.473 1.00 0.00 O ATOM 14 CB LEU A 2 -12.072 -0.553 -1.613 1.00 0.00 C ATOM 15 CG LEU A 2 -11.564 -2.002 -1.483 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.691 -2.965 -1.863 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.368 -2.243 -2.421 1.00 0.00 C ATOM 0 HA LEU A 2 -11.226 0.018 0.288 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.119 -0.500 -1.316 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.020 -0.235 -2.654 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.248 -2.171 -0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.338 -3.992 -1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.540 -2.813 -1.196 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.000 -2.776 -2.891 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.024 -3.272 -2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.673 -2.067 -3.452 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.559 -1.561 -2.161 1.00 0.00 H new ATOM 29 N PHE A 3 -9.649 0.329 -2.564 1.00 0.00 N ATOM 30 CA PHE A 3 -8.327 0.349 -3.165 1.00 0.00 C ATOM 31 C PHE A 3 -7.528 1.531 -2.639 1.00 0.00 C ATOM 32 O PHE A 3 -6.365 1.388 -2.272 1.00 0.00 O ATOM 33 CB PHE A 3 -8.447 0.425 -4.691 1.00 0.00 C ATOM 34 CG PHE A 3 -8.463 -0.975 -5.259 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.287 -1.733 -5.275 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.651 -1.514 -5.767 1.00 0.00 C ATOM 37 CE1 PHE A 3 -7.297 -3.030 -5.801 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.661 -2.811 -6.293 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.484 -3.569 -6.311 1.00 0.00 C ATOM 0 H PHE A 3 -10.418 0.232 -3.227 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.804 -0.569 -2.898 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.358 0.954 -4.970 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.611 0.989 -5.106 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.371 -1.317 -4.881 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.559 -0.929 -5.753 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.389 -3.615 -5.813 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.577 -3.227 -6.685 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.492 -4.569 -6.718 1.00 0.00 H new ATOM 49 N ASP A 4 -8.160 2.693 -2.598 1.00 0.00 N ATOM 50 CA ASP A 4 -7.492 3.892 -2.109 1.00 0.00 C ATOM 51 C ASP A 4 -6.734 3.597 -0.820 1.00 0.00 C ATOM 52 O ASP A 4 -5.651 4.135 -0.592 1.00 0.00 O ATOM 53 CB ASP A 4 -8.516 5.001 -1.864 1.00 0.00 C ATOM 54 CG ASP A 4 -9.210 5.369 -3.171 1.00 0.00 C ATOM 55 OD1 ASP A 4 -8.574 6.002 -3.998 1.00 0.00 O ATOM 56 OD2 ASP A 4 -10.366 5.012 -3.326 1.00 0.00 O ATOM 0 H ASP A 4 -9.126 2.833 -2.894 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.780 4.221 -2.866 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.253 4.671 -1.132 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.022 5.878 -1.446 1.00 0.00 H new ATOM 61 N LYS A 5 -7.304 2.738 0.018 1.00 0.00 N ATOM 62 CA LYS A 5 -6.656 2.384 1.277 1.00 0.00 C ATOM 63 C LYS A 5 -5.572 1.345 1.036 1.00 0.00 C ATOM 64 O LYS A 5 -4.521 1.369 1.677 1.00 0.00 O ATOM 65 CB LYS A 5 -7.686 1.839 2.267 1.00 0.00 C ATOM 66 CG LYS A 5 -7.061 1.767 3.662 1.00 0.00 C ATOM 67 CD LYS A 5 -8.111 1.304 4.678 1.00 0.00 C ATOM 68 CE LYS A 5 -8.899 2.510 5.197 1.00 0.00 C ATOM 69 NZ LYS A 5 -9.861 2.060 6.243 1.00 0.00 N ATOM 0 H LYS A 5 -8.200 2.279 -0.147 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.201 3.281 1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.566 2.482 2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.019 0.849 1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.217 1.077 3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.672 2.744 3.947 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.789 0.588 4.213 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.625 0.791 5.508 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.217 3.253 5.610 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.434 2.989 4.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.397 2.878 6.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.519 1.366 5.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.339 1.622 7.029 1.00 0.00 H new ATOM 83 N LEU A 6 -5.828 0.443 0.098 1.00 0.00 N ATOM 84 CA LEU A 6 -4.860 -0.592 -0.229 1.00 0.00 C ATOM 85 C LEU A 6 -3.763 -0.009 -1.114 1.00 0.00 C ATOM 86 O LEU A 6 -2.600 -0.394 -1.007 1.00 0.00 O ATOM 87 CB LEU A 6 -5.561 -1.760 -0.937 1.00 0.00 C ATOM 88 CG LEU A 6 -4.538 -2.606 -1.715 1.00 0.00 C ATOM 89 CD1 LEU A 6 -5.051 -4.045 -1.824 1.00 0.00 C ATOM 90 CD2 LEU A 6 -4.333 -2.027 -3.128 1.00 0.00 C ATOM 0 H LEU A 6 -6.691 0.408 -0.445 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.407 -0.966 0.689 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.075 -2.382 -0.204 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.320 -1.377 -1.619 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.586 -2.591 -1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.329 -4.648 -2.375 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.184 -4.461 -0.825 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.006 -4.052 -2.350 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.607 -2.634 -3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.282 -2.033 -3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.965 -1.004 -3.052 1.00 0.00 H new ATOM 102 N LYS A 7 -4.139 0.930 -1.979 1.00 0.00 N ATOM 103 CA LYS A 7 -3.175 1.565 -2.868 1.00 0.00 C ATOM 104 C LYS A 7 -2.295 2.523 -2.070 1.00 0.00 C ATOM 105 O LYS A 7 -1.269 2.996 -2.557 1.00 0.00 O ATOM 106 CB LYS A 7 -3.907 2.330 -3.986 1.00 0.00 C ATOM 107 CG LYS A 7 -3.414 1.863 -5.363 1.00 0.00 C ATOM 108 CD LYS A 7 -4.053 0.514 -5.711 1.00 0.00 C ATOM 109 CE LYS A 7 -3.743 0.165 -7.168 1.00 0.00 C ATOM 110 NZ LYS A 7 -4.572 1.016 -8.069 1.00 0.00 N ATOM 0 H LYS A 7 -5.097 1.265 -2.082 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.550 0.796 -3.322 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.982 2.168 -3.903 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.736 3.401 -3.875 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.669 2.603 -6.121 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.328 1.772 -5.359 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.670 -0.263 -5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.131 0.560 -5.558 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.684 0.322 -7.374 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.950 -0.889 -7.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.601 0.591 -9.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.538 1.084 -7.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.156 1.967 -8.128 1.00 0.00 H new ATOM 124 N SER A 8 -2.702 2.801 -0.833 1.00 0.00 N ATOM 125 CA SER A 8 -1.934 3.694 0.023 1.00 0.00 C ATOM 126 C SER A 8 -0.780 2.928 0.657 1.00 0.00 C ATOM 127 O SER A 8 0.243 3.509 1.021 1.00 0.00 O ATOM 128 CB SER A 8 -2.830 4.278 1.117 1.00 0.00 C ATOM 129 OG SER A 8 -2.123 5.299 1.806 1.00 0.00 O ATOM 0 H SER A 8 -3.549 2.425 -0.408 1.00 0.00 H new ATOM 0 HA SER A 8 -1.539 4.511 -0.581 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.742 4.683 0.679 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.131 3.495 1.813 1.00 0.00 H new ATOM 0 HG SER A 8 -2.694 5.677 2.507 1.00 0.00 H new ATOM 135 N LEU A 9 -0.951 1.615 0.772 1.00 0.00 N ATOM 136 CA LEU A 9 0.080 0.764 1.351 1.00 0.00 C ATOM 137 C LEU A 9 1.141 0.440 0.304 1.00 0.00 C ATOM 138 O LEU A 9 2.337 0.446 0.595 1.00 0.00 O ATOM 139 CB LEU A 9 -0.544 -0.534 1.874 1.00 0.00 C ATOM 140 CG LEU A 9 -1.229 -0.276 3.225 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.358 -1.289 3.430 1.00 0.00 C ATOM 142 CD2 LEU A 9 -0.211 -0.421 4.360 1.00 0.00 C ATOM 0 H LEU A 9 -1.791 1.119 0.473 1.00 0.00 H new ATOM 0 HA LEU A 9 0.548 1.295 2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.269 -0.915 1.155 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.225 -1.298 1.986 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.637 0.735 3.230 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.843 -1.105 4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.089 -1.186 2.628 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.947 -2.299 3.419 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.703 -0.237 5.315 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.201 -1.430 4.352 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.594 0.301 4.221 1.00 0.00 H new ATOM 154 N VAL A 10 0.692 0.160 -0.916 1.00 0.00 N ATOM 155 CA VAL A 10 1.608 -0.159 -2.000 1.00 0.00 C ATOM 156 C VAL A 10 2.389 1.082 -2.416 1.00 0.00 C ATOM 157 O VAL A 10 3.530 0.992 -2.865 1.00 0.00 O ATOM 158 CB VAL A 10 0.829 -0.710 -3.199 1.00 0.00 C ATOM 159 CG1 VAL A 10 -0.221 -1.718 -2.720 1.00 0.00 C ATOM 160 CG2 VAL A 10 0.136 0.440 -3.938 1.00 0.00 C ATOM 0 H VAL A 10 -0.294 0.148 -1.175 1.00 0.00 H new ATOM 0 HA VAL A 10 2.311 -0.916 -1.652 1.00 0.00 H new ATOM 0 HB VAL A 10 1.523 -1.209 -3.875 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.771 -2.106 -3.577 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.273 -2.541 -2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.913 -1.225 -2.037 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.417 0.044 -4.790 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.553 0.945 -3.261 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.885 1.150 -4.289 1.00 0.00 H new ATOM 170 N SER A 11 1.758 2.238 -2.258 1.00 0.00 N ATOM 171 CA SER A 11 2.393 3.502 -2.617 1.00 0.00 C ATOM 172 C SER A 11 3.296 3.986 -1.487 1.00 0.00 C ATOM 173 O SER A 11 3.333 5.177 -1.175 1.00 0.00 O ATOM 174 CB SER A 11 1.327 4.559 -2.907 1.00 0.00 C ATOM 175 OG SER A 11 0.509 4.729 -1.756 1.00 0.00 O ATOM 0 H SER A 11 0.813 2.328 -1.886 1.00 0.00 H new ATOM 0 HA SER A 11 2.998 3.342 -3.510 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.799 5.504 -3.175 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.718 4.254 -3.758 1.00 0.00 H new ATOM 0 HG SER A 11 -0.157 4.011 -1.719 1.00 0.00 H new