USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 82 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 TRP N :NH3+ -167:sc= -0.0972 (180deg=-0.103) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.51 K(o=0.51,f=-2.4!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.233 K(o=-0.23,f=-2) USER MOD Single : A 9 HIS :FLIP no HD1:sc= -0.263 F(o=-0.81,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.566 1.077 -1.589 1.00 0.00 N ATOM 2 CA TRP A 1 2.810 1.505 -0.392 1.00 0.00 C ATOM 3 C TRP A 1 1.653 2.428 -0.760 1.00 0.00 C ATOM 4 O TRP A 1 0.811 2.715 0.087 1.00 0.00 O ATOM 5 CB TRP A 1 3.733 2.220 0.599 1.00 0.00 C ATOM 6 CG TRP A 1 4.220 3.573 0.175 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.358 3.828 -0.504 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.558 4.866 0.339 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.458 5.181 -0.750 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.372 5.873 -0.249 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.358 5.287 0.940 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.017 7.227 -0.245 1.00 0.00 C ATOM 13 CZ3 TRP A 1 1.985 6.643 0.945 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.814 7.613 0.357 1.00 0.00 C ATOM 0 H1 TRP A 1 4.197 0.289 -1.338 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.902 0.767 -2.327 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.132 1.874 -1.945 1.00 0.00 H new ATOM 0 HA TRP A 1 2.402 0.607 0.071 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.206 2.325 1.547 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.599 1.584 0.784 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.081 3.085 -0.808 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.238 5.618 -1.241 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.712 4.557 1.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.662 7.964 -0.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.054 6.941 1.404 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.524 8.653 0.370 1.00 0.00 H new ATOM 27 N TYR A 2 1.592 2.898 -2.013 1.00 0.00 N ATOM 28 CA TYR A 2 0.610 3.890 -2.427 1.00 0.00 C ATOM 29 C TYR A 2 -0.867 3.547 -2.254 1.00 0.00 C ATOM 30 O TYR A 2 -1.720 4.420 -2.387 1.00 0.00 O ATOM 31 CB TYR A 2 0.926 4.455 -3.812 1.00 0.00 C ATOM 32 CG TYR A 2 2.053 5.464 -3.819 1.00 0.00 C ATOM 33 CD1 TYR A 2 1.840 6.754 -3.317 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.308 5.108 -4.332 1.00 0.00 C ATOM 35 CE1 TYR A 2 2.880 7.695 -3.327 1.00 0.00 C ATOM 36 CE2 TYR A 2 4.357 6.039 -4.337 1.00 0.00 C ATOM 37 CZ TYR A 2 4.144 7.338 -3.838 1.00 0.00 C ATOM 38 OH TYR A 2 5.158 8.244 -3.844 1.00 0.00 O ATOM 0 H TYR A 2 2.221 2.599 -2.759 1.00 0.00 H new ATOM 0 HA TYR A 2 0.737 4.676 -1.683 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.184 3.632 -4.479 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.029 4.924 -4.216 1.00 0.00 H new ATOM 0 HD1 TYR A 2 0.872 7.025 -2.921 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.468 4.115 -4.724 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.713 8.691 -2.944 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.326 5.760 -4.723 1.00 0.00 H new ATOM 0 HH TYR A 2 5.961 7.834 -4.229 1.00 0.00 H new ATOM 48 N HIS A 3 -1.188 2.284 -1.955 1.00 0.00 N ATOM 49 CA HIS A 3 -2.564 1.891 -1.686 1.00 0.00 C ATOM 50 C HIS A 3 -3.019 2.423 -0.327 1.00 0.00 C ATOM 51 O HIS A 3 -4.216 2.491 -0.059 1.00 0.00 O ATOM 52 CB HIS A 3 -2.672 0.369 -1.742 1.00 0.00 C ATOM 53 CG HIS A 3 -1.712 -0.345 -0.825 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.323 -0.386 -0.981 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.063 -1.088 0.265 1.00 0.00 C ATOM 56 CE1 HIS A 3 0.125 -1.147 0.029 1.00 0.00 C ATOM 57 NE2 HIS A 3 -0.893 -1.585 0.789 1.00 0.00 N ATOM 0 H HIS A 3 -0.512 1.523 -1.895 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.219 2.321 -2.444 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.690 0.077 -1.485 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.495 0.039 -2.766 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.062 -1.253 0.641 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.165 -1.377 0.207 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -0.812 -2.182 1.612 1.00 0.00 H new ATOM 65 N ARG A 4 -2.061 2.802 0.529 1.00 0.00 N ATOM 66 CA ARG A 4 -2.337 3.396 1.829 1.00 0.00 C ATOM 67 C ARG A 4 -2.320 4.922 1.776 1.00 0.00 C ATOM 68 O ARG A 4 -2.456 5.566 2.810 1.00 0.00 O ATOM 69 CB ARG A 4 -1.330 2.891 2.868 1.00 0.00 C ATOM 70 CG ARG A 4 -1.445 1.374 3.053 1.00 0.00 C ATOM 71 CD ARG A 4 -0.481 0.906 4.141 1.00 0.00 C ATOM 72 NE ARG A 4 -0.583 -0.544 4.347 1.00 0.00 N ATOM 73 CZ ARG A 4 0.458 -1.384 4.383 1.00 0.00 C ATOM 74 NH1 ARG A 4 1.703 -0.942 4.239 1.00 0.00 N ATOM 75 NH2 ARG A 4 0.250 -2.685 4.565 1.00 0.00 N ATOM 0 H ARG A 4 -1.066 2.701 0.330 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.341 3.090 2.121 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.318 3.147 2.553 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.503 3.391 3.821 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.467 1.109 3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.221 0.867 2.114 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.540 1.166 3.863 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.700 1.426 5.074 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.515 -0.940 4.472 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.878 0.053 4.098 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.484 -1.598 4.269 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.700 -3.039 4.676 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.041 -3.329 4.593 1.00 0.00 H new ATOM 89 N LEU A 5 -2.157 5.507 0.587 1.00 0.00 N ATOM 90 CA LEU A 5 -2.075 6.957 0.454 1.00 0.00 C ATOM 91 C LEU A 5 -3.337 7.623 0.998 1.00 0.00 C ATOM 92 O LEU A 5 -3.264 8.705 1.579 1.00 0.00 O ATOM 93 CB LEU A 5 -1.868 7.301 -1.022 1.00 0.00 C ATOM 94 CG LEU A 5 -1.746 8.815 -1.249 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.398 9.315 -0.738 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.842 9.108 -2.741 1.00 0.00 C ATOM 0 H LEU A 5 -2.080 4.997 -0.293 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.234 7.332 1.037 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.968 6.806 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.703 6.913 -1.605 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.549 9.320 -0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.322 10.390 -0.904 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.313 9.105 0.328 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.405 8.808 -1.273 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.756 10.182 -2.907 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.036 8.594 -3.265 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.802 8.758 -3.119 1.00 0.00 H new ATOM 108 N SER A 6 -4.493 6.982 0.815 1.00 0.00 N ATOM 109 CA SER A 6 -5.759 7.512 1.293 1.00 0.00 C ATOM 110 C SER A 6 -5.805 7.523 2.821 1.00 0.00 C ATOM 111 O SER A 6 -6.464 8.377 3.410 1.00 0.00 O ATOM 112 CB SER A 6 -6.903 6.665 0.731 1.00 0.00 C ATOM 113 OG SER A 6 -8.146 7.141 1.197 1.00 0.00 O ATOM 0 H SER A 6 -4.572 6.086 0.333 1.00 0.00 H new ATOM 0 HA SER A 6 -5.865 8.541 0.950 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.882 6.692 -0.358 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.772 5.624 1.027 1.00 0.00 H new ATOM 0 HG SER A 6 -8.867 6.590 0.827 1.00 0.00 H new ATOM 119 N HIS A 7 -5.109 6.587 3.474 1.00 0.00 N ATOM 120 CA HIS A 7 -5.100 6.509 4.927 1.00 0.00 C ATOM 121 C HIS A 7 -4.283 7.649 5.529 1.00 0.00 C ATOM 122 O HIS A 7 -4.495 8.006 6.685 1.00 0.00 O ATOM 123 CB HIS A 7 -4.540 5.152 5.360 1.00 0.00 C ATOM 124 CG HIS A 7 -5.340 3.992 4.833 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.484 3.659 3.485 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.013 3.081 5.596 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.260 2.564 3.473 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.592 2.190 4.721 1.00 0.00 N ATOM 0 H HIS A 7 -4.545 5.874 3.012 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.122 6.607 5.294 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.510 5.063 5.015 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.516 5.105 6.449 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.078 3.063 6.674 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.577 2.050 2.577 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.170 1.389 4.974 1.00 0.00 H new ATOM 136 N LEU A 8 -3.350 8.222 4.756 1.00 0.00 N ATOM 137 CA LEU A 8 -2.562 9.357 5.206 1.00 0.00 C ATOM 138 C LEU A 8 -3.295 10.660 4.898 1.00 0.00 C ATOM 139 O LEU A 8 -3.431 11.508 5.775 1.00 0.00 O ATOM 140 CB LEU A 8 -1.198 9.365 4.509 1.00 0.00 C ATOM 141 CG LEU A 8 -0.179 8.441 5.188 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.511 6.964 4.994 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.192 8.707 4.570 1.00 0.00 C ATOM 0 H LEU A 8 -3.128 7.909 3.811 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.415 9.270 6.283 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.324 9.059 3.470 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.807 10.382 4.496 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.196 8.651 6.257 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.241 6.353 5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.492 6.753 5.420 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.519 6.730 3.930 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.934 8.060 5.038 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.155 8.502 3.500 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.467 9.750 4.730 1.00 0.00 H new ATOM 155 N HIS A 9 -3.772 10.832 3.659 1.00 0.00 N ATOM 156 CA HIS A 9 -4.401 12.083 3.250 1.00 0.00 C ATOM 157 C HIS A 9 -5.750 12.323 3.920 1.00 0.00 C ATOM 158 O HIS A 9 -6.135 13.478 4.104 1.00 0.00 O ATOM 159 CB HIS A 9 -4.519 12.115 1.727 1.00 0.00 C ATOM 160 CG HIS A 9 -3.214 12.470 1.067 1.00 0.00 C ATOM 161 ND1 HIS A 9 -3.030 13.508 0.199 1.00 0.00 N flip ATOM 162 CD2 HIS A 9 -2.010 11.780 1.221 1.00 0.00 C flip ATOM 163 CE1 HIS A 9 -1.706 13.470 -0.172 1.00 0.00 C flip ATOM 164 NE2 HIS A 9 -1.124 12.432 0.454 1.00 0.00 N flip ATOM 0 H HIS A 9 -3.732 10.121 2.929 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.762 12.901 3.584 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.853 11.141 1.369 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.280 12.839 1.438 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.830 10.906 1.829 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.218 14.155 -0.849 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.141 12.175 0.358 1.00 0.00 H new