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+ 145:sc= 0.396 (180deg=0.124) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.141 -0.530 -2.731 1.00 0.00 N ATOM 2 CA THR A 1 -7.997 0.291 -2.377 1.00 0.00 C ATOM 3 C THR A 1 -6.816 -0.589 -1.964 1.00 0.00 C ATOM 4 O THR A 1 -6.885 -1.813 -2.062 1.00 0.00 O ATOM 5 CB THR A 1 -8.435 1.269 -1.285 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.679 1.782 -1.757 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.532 2.501 -1.203 1.00 0.00 C ATOM 0 H1 THR A 1 -10.016 -0.050 -2.440 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.155 -0.681 -3.760 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.073 -1.448 -2.247 1.00 0.00 H new ATOM 0 HA THR A 1 -7.648 0.870 -3.232 1.00 0.00 H new ATOM 0 HB THR A 1 -8.439 0.758 -0.322 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.036 2.424 -1.108 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.888 3.161 -0.412 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.511 2.190 -0.983 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.553 3.031 -2.155 1.00 0.00 H new ATOM 15 N TRP A 2 -5.758 0.068 -1.512 1.00 0.00 N ATOM 16 CA TRP A 2 -4.564 -0.640 -1.084 1.00 0.00 C ATOM 17 C TRP A 2 -3.936 0.146 0.070 1.00 0.00 C ATOM 18 O TRP A 2 -4.296 1.296 0.310 1.00 0.00 O ATOM 19 CB TRP A 2 -3.601 -0.851 -2.255 1.00 0.00 C ATOM 20 CG TRP A 2 -3.930 -2.070 -3.119 1.00 0.00 C ATOM 21 CD1 TRP A 2 -5.016 -2.278 -3.875 1.00 0.00 C ATOM 22 CD2 TRP A 2 -3.116 -3.250 -3.284 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.962 -3.500 -4.513 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.770 -4.110 -4.143 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.868 -3.580 -2.727 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.254 -5.355 -4.521 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.365 -4.827 -3.115 1.00 0.00 C ATOM 28 CH2 TRP A 2 -2.011 -5.705 -3.978 1.00 0.00 C ATOM 0 H TRP A 2 -5.703 1.083 -1.433 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.816 -1.640 -0.730 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.609 0.040 -2.883 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.589 -0.957 -1.865 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.832 -1.577 -3.973 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.668 -3.885 -5.141 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.339 -2.923 -2.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.786 -6.010 -5.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.408 -5.128 -2.716 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.557 -6.652 -4.229 1.00 0.00 H new ATOM 39 N LEU A 3 -3.009 -0.509 0.755 1.00 0.00 N ATOM 40 CA LEU A 3 -2.329 0.112 1.878 1.00 0.00 C ATOM 41 C LEU A 3 -0.865 0.358 1.509 1.00 0.00 C ATOM 42 O LEU A 3 0.044 -0.291 2.019 1.00 0.00 O ATOM 43 CB LEU A 3 -2.513 -0.725 3.145 1.00 0.00 C ATOM 44 CG LEU A 3 -3.952 -0.892 3.637 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.179 -2.296 4.200 1.00 0.00 C ATOM 46 CD2 LEU A 3 -4.317 0.198 4.646 1.00 0.00 C ATOM 0 H LEU A 3 -2.713 -1.464 0.553 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.769 1.084 2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.094 -1.715 2.966 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.927 -0.271 3.944 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.621 -0.776 2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.210 -2.388 4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.988 -3.035 3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.502 -2.466 5.037 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.345 0.056 4.979 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.646 0.140 5.503 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.220 1.176 4.175 1.00 0.00 H new ATOM 115 N ARG A 7 7.751 -0.252 2.173 1.00 0.00 N ATOM 116 CA ARG A 7 7.903 -1.484 1.416 1.00 0.00 C ATOM 117 C ARG A 7 6.651 -2.352 1.559 1.00 0.00 C ATOM 118 O ARG A 7 6.653 -3.519 1.172 1.00 0.00 O ATOM 119 CB ARG A 7 9.121 -2.276 1.893 1.00 0.00 C ATOM 120 CG ARG A 7 10.180 -2.368 0.791 1.00 0.00 C ATOM 121 CD ARG A 7 11.115 -3.556 1.027 1.00 0.00 C ATOM 122 NE ARG A 7 10.660 -4.721 0.236 1.00 0.00 N ATOM 123 CZ ARG A 7 11.456 -5.733 -0.136 1.00 0.00 C ATOM 124 NH1 ARG A 7 12.751 -5.729 0.208 1.00 0.00 N ATOM 125 NH2 ARG A 7 10.958 -6.749 -0.853 1.00 0.00 N ATOM 0 HA ARG A 7 8.046 -1.215 0.369 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.548 -1.798 2.774 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.814 -3.278 2.192 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.693 -2.471 -0.179 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.759 -1.445 0.760 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.134 -3.290 0.745 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.134 -3.810 2.087 1.00 0.00 H new ATOM 0 HE ARG A 7 9.680 -4.756 -0.043 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.131 -4.955 0.753 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.356 -6.499 -0.075 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.973 -6.753 -1.116 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.564 -7.519 -1.136 1.00 0.00 H new ATOM 139 N TRP A 8 5.611 -1.749 2.116 1.00 0.00 N ATOM 140 CA TRP A 8 4.356 -2.453 2.315 1.00 0.00 C ATOM 141 C TRP A 8 3.328 -1.870 1.344 1.00 0.00 C ATOM 142 O TRP A 8 3.451 -0.735 0.894 1.00 0.00 O ATOM 143 CB TRP A 8 3.908 -2.374 3.776 1.00 0.00 C ATOM 144 CG TRP A 8 3.109 -3.591 4.249 1.00 0.00 C ATOM 145 CD1 TRP A 8 3.552 -4.837 4.460 1.00 0.00 C ATOM 146 CD2 TRP A 8 1.701 -3.625 4.563 1.00 0.00 C ATOM 147 NE1 TRP A 8 2.537 -5.669 4.885 1.00 0.00 N ATOM 148 CE2 TRP A 8 1.376 -4.909 4.950 1.00 0.00 C ATOM 149 CE3 TRP A 8 0.735 -2.605 4.523 1.00 0.00 C ATOM 150 CZ2 TRP A 8 0.083 -5.292 5.326 1.00 0.00 C ATOM 151 CZ3 TRP A 8 -0.553 -3.003 4.901 1.00 0.00 C ATOM 152 CH2 TRP A 8 -0.897 -4.291 5.293 1.00 0.00 C ATOM 0 H TRP A 8 5.612 -0.780 2.436 1.00 0.00 H new ATOM 0 HA TRP A 8 4.473 -3.516 2.103 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.788 -2.261 4.409 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.301 -1.479 3.911 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.575 -5.151 4.316 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.623 -6.660 5.110 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.968 -1.594 4.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.147 -6.304 5.625 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.334 -2.257 4.887 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.915 -4.520 5.571 1.00 0.00 H new ATOM 198 N ALA A 11 -3.569 -5.390 0.258 1.00 0.00 N ATOM 199 CA ALA A 11 -4.789 -4.942 -0.392 1.00 0.00 C ATOM 200 C ALA A 11 -5.942 -4.982 0.615 1.00 0.00 C ATOM 201 O ALA A 11 -5.910 -5.756 1.570 1.00 0.00 O ATOM 202 CB ALA A 11 -5.060 -5.811 -1.622 1.00 0.00 C ATOM 0 HA ALA A 11 -4.686 -3.913 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.975 -5.475 -2.110 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.226 -5.727 -2.318 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.173 -6.851 -1.315 1.00 0.00 H new ATOM 208 N LYS A 12 -6.931 -4.137 0.365 1.00 0.00 N ATOM 209 CA LYS A 12 -8.091 -4.065 1.237 1.00 0.00 C ATOM 210 C LYS A 12 -9.239 -3.376 0.497 1.00 0.00 C ATOM 211 O LYS A 12 -9.324 -2.157 0.350 1.00 0.00 O ATOM 212 CB LYS A 12 -7.725 -3.396 2.563 1.00 0.00 C ATOM 213 CG LYS A 12 -8.267 -4.195 3.749 1.00 0.00 C ATOM 214 CD LYS A 12 -9.797 -4.159 3.782 1.00 0.00 C ATOM 215 CE LYS A 12 -10.362 -5.427 4.424 1.00 0.00 C ATOM 216 NZ LYS A 12 -10.574 -5.223 5.875 1.00 0.00 N ATOM 0 H LYS A 12 -6.953 -3.497 -0.429 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.434 -5.067 1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.641 -3.309 2.643 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.129 -2.384 2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.925 -5.228 3.683 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.870 -3.787 4.679 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.132 -3.285 4.340 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.184 -4.057 2.768 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.305 -5.694 3.947 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.677 -6.259 4.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.958 -6.093 6.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.668 -4.990 6.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.246 -4.442 6.021 1.00 0.00 H new