USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 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+ 154:sc= 0.399 (180deg=0.152) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.163 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.191 -0.506 -2.719 1.00 0.00 N ATOM 2 CA THR A 1 -8.065 0.321 -2.323 1.00 0.00 C ATOM 3 C THR A 1 -6.868 -0.553 -1.944 1.00 0.00 C ATOM 4 O THR A 1 -6.914 -1.773 -2.093 1.00 0.00 O ATOM 5 CB THR A 1 -8.528 1.240 -1.190 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.779 1.748 -1.645 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.650 2.486 -1.051 1.00 0.00 C ATOM 0 H1 THR A 1 -10.078 0.011 -2.550 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.113 -0.738 -3.730 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.190 -1.384 -2.161 1.00 0.00 H new ATOM 0 HA THR A 1 -7.724 0.945 -3.149 1.00 0.00 H new ATOM 0 HB THR A 1 -8.526 0.687 -0.251 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.152 2.353 -0.970 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.022 3.104 -0.233 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.623 2.186 -0.841 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.679 3.057 -1.979 1.00 0.00 H new ATOM 15 N TRP A 2 -5.824 0.104 -1.460 1.00 0.00 N ATOM 16 CA TRP A 2 -4.617 -0.598 -1.059 1.00 0.00 C ATOM 17 C TRP A 2 -3.998 0.160 0.117 1.00 0.00 C ATOM 18 O TRP A 2 -4.428 1.265 0.443 1.00 0.00 O ATOM 19 CB TRP A 2 -3.657 -0.758 -2.239 1.00 0.00 C ATOM 20 CG TRP A 2 -3.947 -1.976 -3.117 1.00 0.00 C ATOM 21 CD1 TRP A 2 -5.017 -2.198 -3.893 1.00 0.00 C ATOM 22 CD2 TRP A 2 -3.107 -3.138 -3.280 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.929 -3.414 -4.540 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.731 -4.003 -4.156 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.862 -3.447 -2.706 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.184 -5.234 -4.536 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.329 -4.683 -3.096 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.944 -5.565 -3.977 1.00 0.00 C ATOM 0 H TRP A 2 -5.789 1.116 -1.337 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.851 -1.612 -0.735 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.702 0.140 -2.855 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.638 -0.832 -1.858 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.844 -1.512 -3.999 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.617 -3.808 -5.182 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.356 -2.785 -2.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.692 -5.894 -5.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.373 -4.970 -2.683 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.468 -6.501 -4.229 1.00 0.00 H new ATOM 39 N LEU A 3 -2.998 -0.464 0.722 1.00 0.00 N ATOM 40 CA LEU A 3 -2.316 0.138 1.855 1.00 0.00 C ATOM 41 C LEU A 3 -0.846 0.364 1.498 1.00 0.00 C ATOM 42 O LEU A 3 0.054 -0.270 2.043 1.00 0.00 O ATOM 43 CB LEU A 3 -2.520 -0.707 3.114 1.00 0.00 C ATOM 44 CG LEU A 3 -3.922 -0.669 3.728 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.617 -2.024 3.591 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.870 -0.194 5.182 1.00 0.00 C ATOM 0 H LEU A 3 -2.644 -1.381 0.449 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.743 1.115 2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.277 -1.743 2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.806 -0.378 3.868 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.519 0.055 3.174 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.611 -1.970 4.035 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.705 -2.283 2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.031 -2.787 4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.879 -0.176 5.595 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.251 -0.876 5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.443 0.808 5.222 1.00 0.00 H new ATOM 115 N ARG A 7 7.770 -0.260 2.192 1.00 0.00 N ATOM 116 CA ARG A 7 7.930 -1.497 1.447 1.00 0.00 C ATOM 117 C ARG A 7 6.679 -2.367 1.588 1.00 0.00 C ATOM 118 O ARG A 7 6.688 -3.539 1.211 1.00 0.00 O ATOM 119 CB ARG A 7 9.148 -2.282 1.940 1.00 0.00 C ATOM 120 CG ARG A 7 10.216 -2.378 0.850 1.00 0.00 C ATOM 121 CD ARG A 7 11.192 -3.522 1.138 1.00 0.00 C ATOM 122 NE ARG A 7 12.540 -2.979 1.415 1.00 0.00 N ATOM 123 CZ ARG A 7 13.278 -2.306 0.521 1.00 0.00 C ATOM 124 NH1 ARG A 7 12.801 -2.090 -0.713 1.00 0.00 N ATOM 125 NH2 ARG A 7 14.491 -1.850 0.861 1.00 0.00 N ATOM 0 HA ARG A 7 8.079 -1.237 0.399 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.566 -1.796 2.822 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.842 -3.283 2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.740 -2.536 -0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.762 -1.437 0.787 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.843 -4.103 1.991 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.232 -4.200 0.286 1.00 0.00 H new ATOM 0 HE ARG A 7 12.933 -3.126 2.345 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.877 -2.438 -0.971 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.362 -1.578 -1.394 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.853 -2.015 1.800 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.052 -1.338 0.181 1.00 0.00 H new ATOM 139 N TRP A 8 5.633 -1.761 2.130 1.00 0.00 N ATOM 140 CA TRP A 8 4.378 -2.466 2.325 1.00 0.00 C ATOM 141 C TRP A 8 3.346 -1.866 1.368 1.00 0.00 C ATOM 142 O TRP A 8 3.468 -0.723 0.937 1.00 0.00 O ATOM 143 CB TRP A 8 3.939 -2.410 3.789 1.00 0.00 C ATOM 144 CG TRP A 8 3.132 -3.628 4.243 1.00 0.00 C ATOM 145 CD1 TRP A 8 3.565 -4.882 4.436 1.00 0.00 C ATOM 146 CD2 TRP A 8 1.723 -3.657 4.557 1.00 0.00 C ATOM 147 NE1 TRP A 8 2.543 -5.713 4.848 1.00 0.00 N ATOM 148 CE2 TRP A 8 1.387 -4.944 4.924 1.00 0.00 C ATOM 149 CE3 TRP A 8 0.763 -2.629 4.530 1.00 0.00 C ATOM 150 CZ2 TRP A 8 0.091 -5.324 5.293 1.00 0.00 C ATOM 151 CZ3 TRP A 8 -0.527 -3.025 4.902 1.00 0.00 C ATOM 152 CH2 TRP A 8 -0.881 -4.316 5.275 1.00 0.00 C ATOM 0 H TRP A 8 5.629 -0.789 2.440 1.00 0.00 H new ATOM 0 HA TRP A 8 4.491 -3.526 2.096 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.823 -2.317 4.420 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.341 -1.512 3.944 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.586 -5.202 4.288 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.621 -6.708 5.058 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.002 -1.615 4.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.146 -6.339 5.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.303 -2.273 4.899 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.901 -4.541 5.550 1.00 0.00 H new ATOM 198 N ALA A 11 -3.565 -5.355 0.256 1.00 0.00 N ATOM 199 CA ALA A 11 -4.789 -4.890 -0.374 1.00 0.00 C ATOM 200 C ALA A 11 -5.931 -4.942 0.644 1.00 0.00 C ATOM 201 O ALA A 11 -5.865 -5.687 1.620 1.00 0.00 O ATOM 202 CB ALA A 11 -5.076 -5.734 -1.616 1.00 0.00 C ATOM 0 HA ALA A 11 -4.685 -3.855 -0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.994 -5.385 -2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.248 -5.641 -2.319 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.191 -6.779 -1.327 1.00 0.00 H new ATOM 208 N LYS A 12 -6.952 -4.140 0.380 1.00 0.00 N ATOM 209 CA LYS A 12 -8.107 -4.085 1.260 1.00 0.00 C ATOM 210 C LYS A 12 -9.266 -3.402 0.530 1.00 0.00 C ATOM 211 O LYS A 12 -9.412 -2.181 0.469 1.00 0.00 O ATOM 212 CB LYS A 12 -7.738 -3.419 2.586 1.00 0.00 C ATOM 213 CG LYS A 12 -8.432 -4.113 3.760 1.00 0.00 C ATOM 214 CD LYS A 12 -7.571 -5.251 4.311 1.00 0.00 C ATOM 215 CE LYS A 12 -7.060 -4.921 5.716 1.00 0.00 C ATOM 216 NZ LYS A 12 -6.523 -6.135 6.370 1.00 0.00 N ATOM 0 H LYS A 12 -7.003 -3.523 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.439 -5.091 1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.658 -3.453 2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.023 -2.367 2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.631 -3.388 4.549 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.396 -4.505 3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.153 -6.172 4.339 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.726 -5.428 3.645 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.283 -4.159 5.657 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.870 -4.506 6.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.181 -5.894 7.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.274 -6.851 6.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.737 -6.515 5.805 1.00 0.00 H new