USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 69 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 1 THR N :NH3+ 155:sc= 0.393 (180deg=0.147) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.152 USER MOD Single : A 12 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.124) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.361 -0.594 -2.835 1.00 0.00 N ATOM 2 CA THR A 1 -8.250 0.272 -2.481 1.00 0.00 C ATOM 3 C THR A 1 -6.994 -0.556 -2.203 1.00 0.00 C ATOM 4 O THR A 1 -6.999 -1.774 -2.378 1.00 0.00 O ATOM 5 CB THR A 1 -8.683 1.135 -1.294 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.982 1.596 -1.655 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.856 2.417 -1.169 1.00 0.00 C ATOM 0 H1 THR A 1 -10.258 -0.117 -2.612 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.326 -0.806 -3.853 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.296 -1.480 -2.295 1.00 0.00 H new ATOM 0 HA THR A 1 -7.988 0.935 -3.306 1.00 0.00 H new ATOM 0 HB THR A 1 -8.597 0.556 -0.375 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.339 2.163 -0.939 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.204 2.992 -0.311 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.806 2.160 -1.032 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.968 3.012 -2.075 1.00 0.00 H new ATOM 15 N TRP A 2 -5.950 0.136 -1.773 1.00 0.00 N ATOM 16 CA TRP A 2 -4.690 -0.521 -1.468 1.00 0.00 C ATOM 17 C TRP A 2 -3.928 0.356 -0.473 1.00 0.00 C ATOM 18 O TRP A 2 -4.059 1.579 -0.490 1.00 0.00 O ATOM 19 CB TRP A 2 -3.897 -0.805 -2.745 1.00 0.00 C ATOM 20 CG TRP A 2 -4.081 -2.222 -3.291 1.00 0.00 C ATOM 21 CD1 TRP A 2 -5.114 -2.707 -3.994 1.00 0.00 C ATOM 22 CD2 TRP A 2 -3.161 -3.324 -3.150 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.927 -4.037 -4.315 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.701 -4.423 -3.785 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.912 -3.390 -2.507 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.063 -5.668 -3.838 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.287 -4.642 -2.570 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.819 -5.757 -3.205 1.00 0.00 C ATOM 0 H TRP A 2 -5.950 1.146 -1.628 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.864 -1.495 -1.011 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -4.195 -0.090 -3.512 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.838 -0.638 -2.547 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.983 -2.130 -4.274 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.570 -4.627 -4.843 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.470 -2.543 -2.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.508 -6.514 -4.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.325 -4.748 -2.092 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.274 -6.689 -3.210 1.00 0.00 H new ATOM 39 N LEU A 3 -3.147 -0.304 0.371 1.00 0.00 N ATOM 40 CA LEU A 3 -2.363 0.401 1.371 1.00 0.00 C ATOM 41 C LEU A 3 -0.941 0.607 0.847 1.00 0.00 C ATOM 42 O LEU A 3 -0.352 -0.270 0.222 1.00 0.00 O ATOM 43 CB LEU A 3 -2.424 -0.332 2.713 1.00 0.00 C ATOM 44 CG LEU A 3 -1.216 -0.147 3.633 1.00 0.00 C ATOM 45 CD1 LEU A 3 -0.947 1.336 3.895 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.391 -0.936 4.932 1.00 0.00 C ATOM 0 H LEU A 3 -3.041 -1.318 0.383 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.781 1.391 1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.315 -0.000 3.245 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.547 -1.397 2.517 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.338 -0.548 3.128 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.083 1.439 4.552 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.747 1.842 2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.819 1.786 4.370 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.519 -0.787 5.568 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.283 -0.587 5.452 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.496 -1.996 4.702 1.00 0.00 H new ATOM 115 N ARG A 7 7.878 -0.078 1.660 1.00 0.00 N ATOM 116 CA ARG A 7 8.014 -1.174 0.718 1.00 0.00 C ATOM 117 C ARG A 7 6.911 -2.210 0.946 1.00 0.00 C ATOM 118 O ARG A 7 6.975 -3.318 0.415 1.00 0.00 O ATOM 119 CB ARG A 7 9.378 -1.853 0.854 1.00 0.00 C ATOM 120 CG ARG A 7 10.266 -1.550 -0.354 1.00 0.00 C ATOM 121 CD ARG A 7 11.578 -2.332 -0.280 1.00 0.00 C ATOM 122 NE ARG A 7 11.391 -3.692 -0.832 1.00 0.00 N ATOM 123 CZ ARG A 7 11.008 -4.751 -0.106 1.00 0.00 C ATOM 124 NH1 ARG A 7 10.772 -4.614 1.206 1.00 0.00 N ATOM 125 NH2 ARG A 7 10.863 -5.948 -0.691 1.00 0.00 N ATOM 0 HA ARG A 7 7.927 -0.760 -0.286 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.869 -1.511 1.765 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.244 -2.930 0.950 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.737 -1.806 -1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.477 -0.481 -0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.354 -1.808 -0.838 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.915 -2.394 0.755 1.00 0.00 H new ATOM 0 HE ARG A 7 11.564 -3.832 -1.827 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.884 -3.704 1.652 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.480 -5.420 1.759 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.044 -6.053 -1.689 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.571 -6.754 -0.138 1.00 0.00 H new ATOM 139 N TRP A 8 5.924 -1.813 1.735 1.00 0.00 N ATOM 140 CA TRP A 8 4.809 -2.693 2.040 1.00 0.00 C ATOM 141 C TRP A 8 3.568 -2.147 1.331 1.00 0.00 C ATOM 142 O TRP A 8 3.546 -1.007 0.876 1.00 0.00 O ATOM 143 CB TRP A 8 4.620 -2.835 3.552 1.00 0.00 C ATOM 144 CG TRP A 8 4.030 -4.180 3.981 1.00 0.00 C ATOM 145 CD1 TRP A 8 4.628 -5.379 3.989 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.691 -4.415 4.468 1.00 0.00 C ATOM 147 NE1 TRP A 8 3.777 -6.365 4.445 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.562 -5.761 4.745 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.626 -3.520 4.669 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.383 -6.332 5.238 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.454 -4.106 5.162 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.308 -5.459 5.445 1.00 0.00 C ATOM 0 H TRP A 8 5.873 -0.893 2.173 1.00 0.00 H new ATOM 0 HA TRP A 8 5.003 -3.702 1.675 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.584 -2.699 4.043 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.968 -2.035 3.903 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.648 -5.552 3.678 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.999 -7.356 4.544 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.706 -2.463 4.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.307 -7.389 5.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.396 -3.462 5.334 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.631 -5.835 5.823 1.00 0.00 H new ATOM 198 N ALA A 11 -3.627 -5.362 0.175 1.00 0.00 N ATOM 199 CA ALA A 11 -4.864 -4.953 -0.468 1.00 0.00 C ATOM 200 C ALA A 11 -5.991 -4.936 0.568 1.00 0.00 C ATOM 201 O ALA A 11 -5.945 -5.674 1.551 1.00 0.00 O ATOM 202 CB ALA A 11 -5.164 -5.887 -1.641 1.00 0.00 C ATOM 0 HA ALA A 11 -4.771 -3.945 -0.871 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.092 -5.579 -2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.348 -5.839 -2.362 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.266 -6.909 -1.276 1.00 0.00 H new ATOM 208 N LYS A 12 -6.975 -4.088 0.310 1.00 0.00 N ATOM 209 CA LYS A 12 -8.111 -3.966 1.208 1.00 0.00 C ATOM 210 C LYS A 12 -9.300 -3.378 0.443 1.00 0.00 C ATOM 211 O LYS A 12 -9.492 -2.170 0.302 1.00 0.00 O ATOM 212 CB LYS A 12 -7.726 -3.167 2.455 1.00 0.00 C ATOM 213 CG LYS A 12 -8.253 -3.841 3.722 1.00 0.00 C ATOM 214 CD LYS A 12 -9.761 -3.635 3.868 1.00 0.00 C ATOM 215 CE LYS A 12 -10.143 -3.390 5.329 1.00 0.00 C ATOM 216 NZ LYS A 12 -9.727 -4.533 6.173 1.00 0.00 N ATOM 0 H LYS A 12 -7.010 -3.479 -0.507 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.418 -4.948 1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.641 -3.075 2.512 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.128 -2.156 2.382 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.030 -4.907 3.690 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.741 -3.434 4.594 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.076 -2.788 3.259 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.289 -4.511 3.493 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.670 -2.475 5.686 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.220 -3.244 5.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.139 -4.432 7.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.059 -5.420 5.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.690 -4.551 6.246 1.00 0.00 H new