USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 114 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 HIS :FLIP no HD1:sc= 0.0973 F(o=-0.87,f=0.097) USER MOD Single : A 1 HIS N :NH3+ -178:sc= 0.08 (180deg=0.0778) USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= -0.0145 (180deg=-0.166) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -35:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -10.752 -0.970 -5.292 1.00 0.00 N ATOM 2 CA HIS A 1 -9.314 -1.306 -5.109 1.00 0.00 C ATOM 3 C HIS A 1 -8.946 -1.374 -3.628 1.00 0.00 C ATOM 4 O HIS A 1 -9.291 -0.482 -2.855 1.00 0.00 O ATOM 5 CB HIS A 1 -8.470 -0.239 -5.812 1.00 0.00 C ATOM 6 CG HIS A 1 -8.671 -0.187 -7.296 1.00 0.00 C ATOM 7 ND1 HIS A 1 -9.433 -0.950 -8.116 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 -8.038 0.729 -8.108 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 -9.247 -0.482 -9.394 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 -8.401 0.530 -9.362 1.00 0.00 N flip ATOM 0 H1 HIS A 1 -10.981 -0.964 -6.307 1.00 0.00 H new ATOM 0 H2 HIS A 1 -11.339 -1.680 -4.809 1.00 0.00 H new ATOM 0 H3 HIS A 1 -10.943 -0.031 -4.889 1.00 0.00 H new ATOM 0 HA HIS A 1 -9.119 -2.287 -5.542 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -8.709 0.737 -5.388 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -7.417 -0.428 -5.604 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -7.351 1.492 -7.771 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -9.717 -0.878 -10.282 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -8.082 1.067 -10.168 1.00 0.00 H new ATOM 21 N PRO A 2 -8.237 -2.440 -3.208 1.00 0.00 N ATOM 22 CA PRO A 2 -7.826 -2.623 -1.813 1.00 0.00 C ATOM 23 C PRO A 2 -6.995 -1.461 -1.296 1.00 0.00 C ATOM 24 O PRO A 2 -7.007 -0.365 -1.856 1.00 0.00 O ATOM 25 CB PRO A 2 -6.974 -3.905 -1.855 1.00 0.00 C ATOM 26 CG PRO A 2 -6.592 -4.050 -3.282 1.00 0.00 C ATOM 27 CD PRO A 2 -7.780 -3.558 -4.041 1.00 0.00 C ATOM 0 HA PRO A 2 -8.685 -2.683 -1.144 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.095 -3.819 -1.216 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.539 -4.769 -1.506 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.702 -3.465 -3.516 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.366 -5.087 -3.529 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.515 -3.234 -5.048 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.545 -4.328 -4.145 1.00 0.00 H new ATOM 35 N LEU A 3 -6.269 -1.723 -0.222 1.00 0.00 N ATOM 36 CA LEU A 3 -5.411 -0.720 0.397 1.00 0.00 C ATOM 37 C LEU A 3 -3.999 -0.756 -0.182 1.00 0.00 C ATOM 38 O LEU A 3 -3.035 -0.385 0.485 1.00 0.00 O ATOM 39 CB LEU A 3 -5.369 -0.917 1.918 1.00 0.00 C ATOM 40 CG LEU A 3 -5.008 -2.327 2.399 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.612 -2.720 1.946 1.00 0.00 C ATOM 42 CD2 LEU A 3 -5.120 -2.413 3.913 1.00 0.00 C ATOM 0 H LEU A 3 -6.256 -2.630 0.245 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.835 0.260 0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.648 -0.215 2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.344 -0.653 2.327 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.715 -3.028 1.954 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.383 -3.725 2.302 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.564 -2.701 0.857 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.886 -2.017 2.354 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.861 -3.420 4.240 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.438 -1.696 4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.142 -2.185 4.216 1.00 0.00 H new ATOM 54 N LYS A 4 -3.878 -1.207 -1.426 1.00 0.00 N ATOM 55 CA LYS A 4 -2.596 -1.294 -2.089 1.00 0.00 C ATOM 56 C LYS A 4 -1.920 0.062 -2.158 1.00 0.00 C ATOM 57 O LYS A 4 -0.692 0.162 -2.155 1.00 0.00 O ATOM 58 CB LYS A 4 -2.806 -1.845 -3.479 1.00 0.00 C ATOM 59 CG LYS A 4 -3.596 -0.932 -4.396 1.00 0.00 C ATOM 60 CD LYS A 4 -3.769 -1.555 -5.771 1.00 0.00 C ATOM 61 CE LYS A 4 -4.605 -0.672 -6.678 1.00 0.00 C ATOM 62 NZ LYS A 4 -3.976 0.660 -6.898 1.00 0.00 N ATOM 0 H LYS A 4 -4.665 -1.519 -1.995 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.944 -1.956 -1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.834 -2.042 -3.930 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.323 -2.802 -3.404 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.574 -0.730 -3.959 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.085 0.026 -4.489 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.791 -1.720 -6.223 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.244 -2.531 -5.673 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.746 -1.169 -7.638 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.594 -0.537 -6.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.476 1.158 -7.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.034 1.220 -6.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.978 0.533 -7.163 1.00 0.00 H new ATOM 76 N GLN A 5 -2.732 1.101 -2.203 1.00 0.00 N ATOM 77 CA GLN A 5 -2.219 2.457 -2.253 1.00 0.00 C ATOM 78 C GLN A 5 -1.775 2.909 -0.869 1.00 0.00 C ATOM 79 O GLN A 5 -1.298 4.031 -0.698 1.00 0.00 O ATOM 80 CB GLN A 5 -3.277 3.411 -2.796 1.00 0.00 C ATOM 81 CG GLN A 5 -4.552 3.443 -1.970 1.00 0.00 C ATOM 82 CD GLN A 5 -5.584 4.402 -2.529 1.00 0.00 C ATOM 83 OE1 GLN A 5 -6.032 4.256 -3.667 1.00 0.00 O ATOM 84 NE2 GLN A 5 -5.970 5.390 -1.730 1.00 0.00 N ATOM 0 H GLN A 5 -3.750 1.032 -2.206 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.358 2.471 -2.922 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.858 4.416 -2.841 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.524 3.123 -3.818 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.978 2.441 -1.927 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.311 3.731 -0.947 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.573 5.474 -0.794 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.664 6.065 -2.052 1.00 0.00 H new ATOM 93 N TYR A 6 -1.926 2.030 0.120 1.00 0.00 N ATOM 94 CA TYR A 6 -1.525 2.361 1.485 1.00 0.00 C ATOM 95 C TYR A 6 -0.061 2.016 1.719 1.00 0.00 C ATOM 96 O TYR A 6 0.601 2.609 2.572 1.00 0.00 O ATOM 97 CB TYR A 6 -2.412 1.648 2.506 1.00 0.00 C ATOM 98 CG TYR A 6 -3.851 2.117 2.492 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.618 2.041 1.337 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.440 2.637 3.637 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.931 2.472 1.323 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.753 3.068 3.632 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.493 2.985 2.473 1.00 0.00 C ATOM 104 OH TYR A 6 -7.801 3.414 2.463 1.00 0.00 O ATOM 0 H TYR A 6 -2.318 1.095 0.004 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.650 3.436 1.617 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.386 0.576 2.311 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.999 1.801 3.503 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.181 1.639 0.435 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.862 2.706 4.547 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.514 2.407 0.416 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.197 3.468 4.532 1.00 0.00 H new ATOM 0 HH TYR A 6 -8.043 3.746 3.353 1.00 0.00 H new ATOM 114 N TRP A 7 0.438 1.059 0.951 1.00 0.00 N ATOM 115 CA TRP A 7 1.811 0.631 1.049 1.00 0.00 C ATOM 116 C TRP A 7 2.761 1.782 0.736 1.00 0.00 C ATOM 117 O TRP A 7 3.115 2.545 1.634 1.00 0.00 O ATOM 118 CB TRP A 7 2.019 -0.551 0.105 1.00 0.00 C ATOM 119 CG TRP A 7 1.081 -1.694 0.372 1.00 0.00 C ATOM 120 CD1 TRP A 7 -0.270 -1.745 0.168 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.441 -2.942 0.930 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.755 -2.978 0.545 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.284 -3.728 1.023 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.645 -3.456 1.348 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.311 -5.027 1.528 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.688 -4.741 1.853 1.00 0.00 C ATOM 127 CH2 TRP A 7 1.523 -5.518 1.939 1.00 0.00 C ATOM 0 H TRP A 7 -0.104 0.562 0.244 1.00 0.00 H new ATOM 0 HA TRP A 7 2.032 0.314 2.068 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.887 -0.214 -0.923 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.046 -0.904 0.196 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.868 -0.938 -0.230 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.727 -3.281 0.479 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.545 -2.863 1.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.587 -5.623 1.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.630 -5.152 2.186 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.582 -6.521 2.336 1.00 0.00 H new ATOM 138 N TRP A 8 3.180 1.902 -0.524 1.00 0.00 N ATOM 139 CA TRP A 8 4.094 2.960 -0.940 1.00 0.00 C ATOM 140 C TRP A 8 5.523 2.619 -0.545 1.00 0.00 C ATOM 141 O TRP A 8 6.453 2.762 -1.338 1.00 0.00 O ATOM 142 CB TRP A 8 3.692 4.291 -0.298 1.00 0.00 C ATOM 143 CG TRP A 8 4.485 5.464 -0.792 1.00 0.00 C ATOM 144 CD1 TRP A 8 4.661 5.853 -2.088 1.00 0.00 C ATOM 145 CD2 TRP A 8 5.196 6.410 0.012 1.00 0.00 C ATOM 146 NE1 TRP A 8 5.454 6.975 -2.138 1.00 0.00 N ATOM 147 CE2 TRP A 8 5.793 7.337 -0.860 1.00 0.00 C ATOM 148 CE3 TRP A 8 5.388 6.558 1.389 1.00 0.00 C ATOM 149 CZ2 TRP A 8 6.570 8.397 -0.400 1.00 0.00 C ATOM 150 CZ3 TRP A 8 6.158 7.609 1.845 1.00 0.00 C ATOM 151 CH2 TRP A 8 6.741 8.516 0.954 1.00 0.00 C ATOM 0 H TRP A 8 2.897 1.274 -1.277 1.00 0.00 H new ATOM 0 HA TRP A 8 4.037 3.050 -2.025 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.635 4.472 -0.490 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.811 4.213 0.783 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.240 5.353 -2.948 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.743 7.459 -2.988 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.942 5.862 2.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.021 9.099 -1.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.313 7.733 2.907 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.339 9.328 1.342 1.00 0.00 H new ATOM 162 N ARG A 9 5.687 2.211 0.703 1.00 0.00 N ATOM 163 CA ARG A 9 7.006 1.894 1.245 1.00 0.00 C ATOM 164 C ARG A 9 7.223 0.402 1.537 1.00 0.00 C ATOM 165 O ARG A 9 8.338 -0.097 1.387 1.00 0.00 O ATOM 166 CB ARG A 9 7.212 2.710 2.515 1.00 0.00 C ATOM 167 CG ARG A 9 6.982 4.198 2.302 1.00 0.00 C ATOM 168 CD ARG A 9 8.125 4.860 1.542 1.00 0.00 C ATOM 169 NE ARG A 9 8.214 4.425 0.151 1.00 0.00 N ATOM 170 CZ ARG A 9 9.167 4.818 -0.690 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.123 5.643 -0.280 1.00 0.00 N ATOM 172 NH2 ARG A 9 9.165 4.389 -1.944 1.00 0.00 N ATOM 0 H ARG A 9 4.921 2.090 1.366 1.00 0.00 H new ATOM 0 HA ARG A 9 7.740 2.150 0.481 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.533 2.349 3.288 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.226 2.552 2.882 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.052 4.344 1.753 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.862 4.686 3.269 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.994 5.942 1.571 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.065 4.639 2.047 1.00 0.00 H new ATOM 0 HE ARG A 9 7.503 3.781 -0.197 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.129 5.978 0.683 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.852 5.942 -0.928 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.432 3.757 -2.266 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.896 4.691 -2.588 1.00 0.00 H new ATOM 186 N PRO A 10 6.185 -0.335 1.965 1.00 0.00 N ATOM 187 CA PRO A 10 6.306 -1.753 2.276 1.00 0.00 C ATOM 188 C PRO A 10 6.043 -2.650 1.074 1.00 0.00 C ATOM 189 O PRO A 10 6.497 -3.793 1.033 1.00 0.00 O ATOM 190 CB PRO A 10 5.239 -1.944 3.348 1.00 0.00 C ATOM 191 CG PRO A 10 4.178 -0.942 3.018 1.00 0.00 C ATOM 192 CD PRO A 10 4.820 0.142 2.186 1.00 0.00 C ATOM 0 HA PRO A 10 7.313 -2.026 2.592 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.842 -2.959 3.334 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.646 -1.775 4.345 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.363 -1.414 2.470 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.750 -0.523 3.929 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.291 0.286 1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.812 1.100 2.706 1.00 0.00 H new ATOM 200 N SER A 11 5.324 -2.126 0.088 1.00 0.00 N ATOM 201 CA SER A 11 5.029 -2.887 -1.118 1.00 0.00 C ATOM 202 C SER A 11 6.176 -2.771 -2.115 1.00 0.00 C ATOM 203 O SER A 11 6.073 -3.232 -3.251 1.00 0.00 O ATOM 204 CB SER A 11 3.728 -2.397 -1.759 1.00 0.00 C ATOM 205 OG SER A 11 3.440 -3.117 -2.945 1.00 0.00 O ATOM 0 H SER A 11 4.937 -1.182 0.100 1.00 0.00 H new ATOM 0 HA SER A 11 4.909 -3.934 -0.839 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.906 -2.510 -1.052 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.809 -1.334 -1.986 1.00 0.00 H new ATOM 0 HG SER A 11 4.276 -3.334 -3.407 1.00 0.00 H new ATOM 211 N ILE A 12 7.272 -2.150 -1.683 1.00 0.00 N ATOM 212 CA ILE A 12 8.439 -1.975 -2.541 1.00 0.00 C ATOM 213 C ILE A 12 9.493 -3.039 -2.249 1.00 0.00 C ATOM 214 O ILE A 12 9.799 -3.834 -3.163 1.00 0.00 O ATOM 215 CB ILE A 12 9.063 -0.575 -2.362 1.00 0.00 C ATOM 216 CG1 ILE A 12 8.031 0.511 -2.666 1.00 0.00 C ATOM 217 CG2 ILE A 12 10.283 -0.415 -3.262 1.00 0.00 C ATOM 218 CD1 ILE A 12 7.486 0.450 -4.077 1.00 0.00 C ATOM 219 OXT ILE A 12 10.005 -3.066 -1.110 1.00 0.00 O ATOM 0 H ILE A 12 7.375 -1.761 -0.746 1.00 0.00 H new ATOM 0 HA ILE A 12 8.099 -2.079 -3.571 1.00 0.00 H new ATOM 0 HB ILE A 12 9.383 -0.470 -1.325 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.204 0.422 -1.962 1.00 0.00 H new ATOM 0 HG13 ILE A 12 8.485 1.488 -2.503 1.00 0.00 H new ATOM 0 HG21 ILE A 12 10.710 0.578 -3.123 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.027 -1.169 -3.004 1.00 0.00 H new ATOM 0 HG23 ILE A 12 9.986 -0.539 -4.303 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.760 1.250 -4.221 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.303 0.569 -4.788 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.002 -0.513 -4.239 1.00 0.00 H new