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+ 152:sc= 0.378 (180deg=0.139) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.148 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.881 -0.402 -2.891 1.00 0.00 N ATOM 2 CA THR A 1 -7.729 0.339 -2.406 1.00 0.00 C ATOM 3 C THR A 1 -6.608 -0.620 -2.005 1.00 0.00 C ATOM 4 O THR A 1 -6.717 -1.829 -2.209 1.00 0.00 O ATOM 5 CB THR A 1 -8.194 1.242 -1.262 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.389 1.841 -1.756 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.254 2.425 -1.029 1.00 0.00 C ATOM 0 H1 THR A 1 -9.746 0.147 -2.714 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.781 -0.570 -3.912 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.941 -1.314 -2.394 1.00 0.00 H new ATOM 0 HA THR A 1 -7.309 0.971 -3.188 1.00 0.00 H new ATOM 0 HB THR A 1 -8.272 0.655 -0.347 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.759 2.442 -1.076 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.631 3.033 -0.207 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.259 2.056 -0.781 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.201 3.031 -1.933 1.00 0.00 H new ATOM 15 N TRP A 2 -5.554 -0.048 -1.441 1.00 0.00 N ATOM 16 CA TRP A 2 -4.414 -0.837 -1.009 1.00 0.00 C ATOM 17 C TRP A 2 -3.703 -0.071 0.108 1.00 0.00 C ATOM 18 O TRP A 2 -3.644 1.158 0.082 1.00 0.00 O ATOM 19 CB TRP A 2 -3.495 -1.164 -2.187 1.00 0.00 C ATOM 20 CG TRP A 2 -3.760 -2.530 -2.824 1.00 0.00 C ATOM 21 CD1 TRP A 2 -4.747 -2.872 -3.663 1.00 0.00 C ATOM 22 CD2 TRP A 2 -2.981 -3.730 -2.637 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.663 -4.199 -4.029 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.555 -4.738 -3.385 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.831 -3.957 -1.862 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.047 -6.042 -3.431 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.336 -5.266 -1.919 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.902 -6.292 -2.668 1.00 0.00 C ATOM 0 H TRP A 2 -5.466 0.954 -1.273 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.740 -1.801 -0.617 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.608 -0.392 -2.948 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.460 -1.128 -1.848 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.513 -2.193 -4.009 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.297 -4.694 -4.656 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.366 -3.183 -1.269 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.515 -6.814 -4.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.453 -5.495 -1.341 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.459 -7.277 -2.660 1.00 0.00 H new ATOM 39 N LEU A 3 -3.183 -0.827 1.063 1.00 0.00 N ATOM 40 CA LEU A 3 -2.479 -0.233 2.187 1.00 0.00 C ATOM 41 C LEU A 3 -1.001 -0.065 1.827 1.00 0.00 C ATOM 42 O LEU A 3 -0.141 -0.821 2.268 1.00 0.00 O ATOM 43 CB LEU A 3 -2.712 -1.053 3.459 1.00 0.00 C ATOM 44 CG LEU A 3 -3.437 -0.334 4.597 1.00 0.00 C ATOM 45 CD1 LEU A 3 -3.874 -1.321 5.680 1.00 0.00 C ATOM 46 CD2 LEU A 3 -2.578 0.797 5.166 1.00 0.00 C ATOM 0 H LEU A 3 -3.235 -1.846 1.082 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.871 0.762 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.285 -1.942 3.194 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.745 -1.395 3.829 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.341 0.120 4.192 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.387 -0.783 6.477 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.549 -2.060 5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.998 -1.825 6.088 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.117 1.292 5.974 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.644 0.387 5.551 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.360 1.519 4.379 1.00 0.00 H new ATOM 115 N ARG A 7 7.747 0.326 1.492 1.00 0.00 N ATOM 116 CA ARG A 7 8.025 -0.780 0.592 1.00 0.00 C ATOM 117 C ARG A 7 7.017 -1.910 0.812 1.00 0.00 C ATOM 118 O ARG A 7 7.200 -3.017 0.308 1.00 0.00 O ATOM 119 CB ARG A 7 9.440 -1.321 0.806 1.00 0.00 C ATOM 120 CG ARG A 7 10.307 -1.095 -0.435 1.00 0.00 C ATOM 121 CD ARG A 7 11.496 -2.058 -0.456 1.00 0.00 C ATOM 122 NE ARG A 7 12.764 -1.296 -0.462 1.00 0.00 N ATOM 123 CZ ARG A 7 13.975 -1.854 -0.595 1.00 0.00 C ATOM 124 NH1 ARG A 7 14.090 -3.183 -0.731 1.00 0.00 N ATOM 125 NH2 ARG A 7 15.072 -1.085 -0.591 1.00 0.00 N ATOM 0 HA ARG A 7 7.941 -0.406 -0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.895 -0.830 1.666 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.395 -2.386 1.034 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.706 -1.234 -1.333 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.667 -0.066 -0.449 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.460 -2.713 0.415 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.442 -2.697 -1.338 1.00 0.00 H new ATOM 0 HE ARG A 7 12.713 -0.283 -0.358 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.256 -3.770 -0.733 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.012 -3.607 -0.832 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.986 -0.074 -0.487 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.993 -1.510 -0.692 1.00 0.00 H new ATOM 139 N TRP A 8 5.974 -1.591 1.564 1.00 0.00 N ATOM 140 CA TRP A 8 4.935 -2.564 1.857 1.00 0.00 C ATOM 141 C TRP A 8 3.671 -2.147 1.104 1.00 0.00 C ATOM 142 O TRP A 8 3.569 -1.032 0.601 1.00 0.00 O ATOM 143 CB TRP A 8 4.718 -2.698 3.365 1.00 0.00 C ATOM 144 CG TRP A 8 3.902 -3.927 3.770 1.00 0.00 C ATOM 145 CD1 TRP A 8 4.232 -5.218 3.636 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.597 -3.926 4.387 1.00 0.00 C ATOM 147 NE1 TRP A 8 3.241 -6.047 4.117 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.214 -5.237 4.588 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.767 -2.855 4.760 1.00 0.00 C ATOM 150 CZ2 TRP A 8 0.993 -5.598 5.170 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.550 -3.233 5.340 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.150 -4.547 5.551 1.00 0.00 C ATOM 0 H TRP A 8 5.826 -0.671 1.980 1.00 0.00 H new ATOM 0 HA TRP A 8 5.230 -3.557 1.518 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.689 -2.740 3.859 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.213 -1.803 3.730 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.159 -5.566 3.205 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.258 -7.067 4.126 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.046 -1.822 4.611 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.716 -6.632 5.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.126 -2.448 5.645 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.806 -4.757 6.007 1.00 0.00 H new ATOM 198 N ALA A 11 -3.829 -5.343 0.641 1.00 0.00 N ATOM 199 CA ALA A 11 -5.020 -5.085 -0.149 1.00 0.00 C ATOM 200 C ALA A 11 -6.238 -5.026 0.776 1.00 0.00 C ATOM 201 O ALA A 11 -6.311 -5.762 1.759 1.00 0.00 O ATOM 202 CB ALA A 11 -5.160 -6.161 -1.228 1.00 0.00 C ATOM 0 HA ALA A 11 -4.943 -4.123 -0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.054 -5.967 -1.821 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.284 -6.143 -1.876 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.242 -7.140 -0.757 1.00 0.00 H new ATOM 208 N LYS A 12 -7.162 -4.143 0.429 1.00 0.00 N ATOM 209 CA LYS A 12 -8.372 -3.977 1.216 1.00 0.00 C ATOM 210 C LYS A 12 -9.420 -3.237 0.382 1.00 0.00 C ATOM 211 O LYS A 12 -9.500 -2.011 0.315 1.00 0.00 O ATOM 212 CB LYS A 12 -8.055 -3.297 2.549 1.00 0.00 C ATOM 213 CG LYS A 12 -8.904 -3.884 3.679 1.00 0.00 C ATOM 214 CD LYS A 12 -9.284 -2.805 4.696 1.00 0.00 C ATOM 215 CE LYS A 12 -8.654 -3.093 6.061 1.00 0.00 C ATOM 216 NZ LYS A 12 -9.632 -3.755 6.954 1.00 0.00 N ATOM 0 H LYS A 12 -7.097 -3.534 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.796 -4.948 1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.997 -3.420 2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.241 -2.226 2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.807 -4.333 3.265 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.352 -4.681 4.178 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.954 -1.830 4.338 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.369 -2.758 4.794 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.778 -3.729 5.937 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.311 -2.163 6.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.189 -3.943 7.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.456 -3.135 7.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.939 -4.653 6.528 1.00 0.00 H new