USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 hydrogens (40 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 NoAdj-H: A 6 DTR HN2 : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 10 193 HN2 : A 10 193 N : A 9 PHE C :(H bumps) USER MOD NoAdj-H: A 10 193 H : A 10 193 N : A 9 PHE C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ -160:sc= 1.44 (180deg=0.284) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 37:sc= 0.351 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.516 -10.397 5.527 1.00 0.00 N ATOM 2 CA TYR A 1 2.138 -9.757 4.381 1.00 0.00 C ATOM 3 C TYR A 1 1.243 -8.649 3.821 1.00 0.00 C ATOM 4 O TYR A 1 0.221 -8.928 3.197 1.00 0.00 O ATOM 5 CB TYR A 1 2.301 -10.848 3.325 1.00 0.00 C ATOM 6 CG TYR A 1 1.042 -11.688 3.096 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.790 -12.785 3.895 1.00 0.00 C ATOM 8 CD2 TYR A 1 0.161 -11.349 2.092 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.394 -13.576 3.681 1.00 0.00 C ATOM 10 CE2 TYR A 1 -1.025 -12.140 1.877 1.00 0.00 C ATOM 11 CZ TYR A 1 -1.242 -13.213 2.683 1.00 0.00 C ATOM 12 OH TYR A 1 -2.362 -13.960 2.480 1.00 0.00 O ATOM 0 H1 TYR A 1 2.242 -10.887 6.088 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.051 -9.677 6.116 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.809 -11.086 5.199 1.00 0.00 H new ATOM 0 HA TYR A 1 3.089 -9.305 4.663 1.00 0.00 H new ATOM 0 HB2 TYR A 1 2.593 -10.386 2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 1 3.116 -11.508 3.622 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.481 -13.050 4.681 1.00 0.00 H new ATOM 0 HD2 TYR A 1 0.359 -10.491 1.466 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -0.603 -14.437 4.299 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -1.724 -11.886 1.094 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.876 -13.584 1.735 1.00 0.00 H new ATOM 23 N CYS A 2 1.662 -7.415 4.061 1.00 0.00 N ATOM 24 CA CYS A 2 0.912 -6.263 3.587 1.00 0.00 C ATOM 25 C CYS A 2 1.740 -5.561 2.511 1.00 0.00 C ATOM 26 O CYS A 2 2.948 -5.770 2.417 1.00 0.00 O ATOM 27 CB CYS A 2 0.541 -5.318 4.731 1.00 0.00 C ATOM 28 SG CYS A 2 -0.876 -5.865 5.752 1.00 0.00 S ATOM 0 H CYS A 2 2.511 -7.187 4.578 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.034 -6.594 3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.410 -5.195 5.377 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.312 -4.337 4.314 1.00 0.00 H new ATOM 33 N LYS A 3 1.057 -4.740 1.726 1.00 0.00 N ATOM 34 CA LYS A 3 1.716 -4.004 0.660 1.00 0.00 C ATOM 35 C LYS A 3 1.093 -2.611 0.550 1.00 0.00 C ATOM 36 O LYS A 3 -0.103 -2.441 0.780 1.00 0.00 O ATOM 37 CB LYS A 3 1.675 -4.800 -0.647 1.00 0.00 C ATOM 38 CG LYS A 3 2.944 -5.638 -0.818 1.00 0.00 C ATOM 39 CD LYS A 3 2.789 -6.638 -1.966 1.00 0.00 C ATOM 40 CE LYS A 3 2.291 -7.990 -1.451 1.00 0.00 C ATOM 41 NZ LYS A 3 3.291 -9.046 -1.722 1.00 0.00 N ATOM 0 H LYS A 3 0.055 -4.568 1.807 1.00 0.00 H new ATOM 0 HA LYS A 3 2.773 -3.866 0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.801 -5.451 -0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.569 -4.117 -1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.793 -4.983 -1.013 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.159 -6.172 0.108 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.089 -6.245 -2.703 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.746 -6.767 -2.472 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.098 -7.929 -0.380 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.346 -8.243 -1.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.938 -9.958 -1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.455 -9.114 -2.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.184 -8.810 -1.243 1.00 0.00 H new ATOM 54 N PHE A 4 1.934 -1.650 0.196 1.00 0.00 N ATOM 55 CA PHE A 4 1.482 -0.275 0.053 1.00 0.00 C ATOM 56 C PHE A 4 1.536 0.169 -1.410 1.00 0.00 C ATOM 57 O PHE A 4 2.070 -0.542 -2.260 1.00 0.00 O ATOM 58 CB PHE A 4 2.434 0.597 0.873 1.00 0.00 C ATOM 59 CG PHE A 4 3.915 0.292 0.640 1.00 0.00 C ATOM 60 CD1 PHE A 4 4.469 0.504 -0.584 1.00 0.00 C ATOM 61 CD2 PHE A 4 4.678 -0.190 1.658 1.00 0.00 C ATOM 62 CE1 PHE A 4 5.844 0.221 -0.799 1.00 0.00 C ATOM 63 CE2 PHE A 4 6.053 -0.472 1.443 1.00 0.00 C ATOM 64 CZ PHE A 4 6.606 -0.260 0.219 1.00 0.00 C ATOM 0 H PHE A 4 2.925 -1.796 0.004 1.00 0.00 H new ATOM 0 HA PHE A 4 0.451 -0.185 0.396 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.247 1.644 0.634 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.209 0.466 1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.864 0.887 -1.392 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.238 -0.358 2.630 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.284 0.388 -1.771 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.659 -0.855 2.251 1.00 0.00 H new ATOM 0 HZ PHE A 4 7.652 -0.474 0.055 1.00 0.00 H new ATOM 74 N GLU A 5 0.973 1.341 -1.660 1.00 0.00 N ATOM 75 CA GLU A 5 0.949 1.889 -3.006 1.00 0.00 C ATOM 76 C GLU A 5 0.734 3.404 -2.959 1.00 0.00 C ATOM 77 O GLU A 5 0.203 3.989 -3.903 1.00 0.00 O ATOM 78 CB GLU A 5 -0.140 1.191 -3.868 1.00 0.00 C ATOM 79 CG GLU A 5 0.256 0.768 -5.321 1.00 0.00 C ATOM 80 CD GLU A 5 -0.600 -0.282 -6.032 1.00 0.00 C ATOM 81 OE1 GLU A 5 -0.386 -0.652 -7.179 1.00 0.00 O ATOM 0 H GLU A 5 0.529 1.927 -0.953 1.00 0.00 H new ATOM 0 HA GLU A 5 1.913 1.698 -3.476 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.471 0.299 -3.336 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.998 1.860 -3.934 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.261 1.666 -5.939 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.280 0.396 -5.291 1.00 0.00 H new HETATM 88 N DTR A 6 1.158 3.995 -1.853 1.00 0.00 N HETATM 89 CA DTR A 6 1.018 5.430 -1.672 1.00 0.00 C HETATM 90 CB DTR A 6 1.987 5.818 -0.552 1.00 0.00 C HETATM 91 CG DTR A 6 2.428 7.282 -0.592 1.00 0.00 C HETATM 92 CD1 DTR A 6 1.786 8.352 -0.102 1.00 0.00 C HETATM 93 NE1 DTR A 6 2.494 9.515 -0.326 1.00 0.00 N HETATM 94 CE2 DTR A 6 3.660 9.168 -1.001 1.00 0.00 C HETATM 95 CZ2 DTR A 6 4.703 9.986 -1.452 1.00 0.00 C HETATM 96 CH2 DTR A 6 5.759 9.344 -2.107 1.00 0.00 C HETATM 97 CZ3 DTR A 6 5.727 7.964 -2.276 1.00 0.00 C HETATM 98 CE3 DTR A 6 4.693 7.132 -1.831 1.00 0.00 C HETATM 99 CD2 DTR A 6 3.643 7.800 -1.176 1.00 0.00 C HETATM 100 C DTR A 6 -0.442 5.723 -1.328 1.00 0.00 C HETATM 101 O DTR A 6 -0.960 5.233 -0.325 1.00 0.00 O HETATM 0 HZ3 DTR A 6 6.566 7.497 -2.791 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 4.693 11.065 -1.301 1.00 0.00 H new HETATM 0 HH2 DTR A 6 6.603 9.922 -2.483 1.00 0.00 H new HETATM 0 HE3 DTR A 6 4.701 6.052 -1.980 1.00 0.00 H new HETATM 0 HE1 DTR A 6 2.214 10.456 -0.048 1.00 0.00 H new HETATM 0 HD1 DTR A 6 0.825 8.309 0.410 1.00 0.00 H new HETATM 0 HB3 DTR A 6 1.514 5.618 0.409 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.870 5.181 -0.612 1.00 0.00 H new HETATM 0 HA DTR A 6 1.260 6.010 -2.562 1.00 0.00 H new HETATM 0 H DTR A 6 1.814 3.470 -1.275 1.00 0.00 H new HETATM 112 N IAM A 7 -1.068 6.522 -2.180 1.00 0.00 N HETATM 113 CA IAM A 7 -2.461 6.886 -1.979 1.00 0.00 C HETATM 114 CB IAM A 7 -2.673 8.240 -2.662 1.00 0.00 C HETATM 115 CG IAM A 7 -1.458 9.167 -2.591 1.00 0.00 C HETATM 116 CD1 IAM A 7 -1.216 9.885 -1.461 1.00 0.00 C HETATM 117 CE1 IAM A 7 -0.089 10.746 -1.396 1.00 0.00 C HETATM 118 CZ IAM A 7 0.748 10.854 -2.462 1.00 0.00 C HETATM 119 CE2 IAM A 7 0.506 10.137 -3.591 1.00 0.00 C HETATM 120 CD2 IAM A 7 -0.623 9.274 -3.658 1.00 0.00 C HETATM 121 CT IAM A 7 1.969 11.786 -2.390 1.00 0.00 C HETATM 122 NH IAM A 7 1.519 13.164 -2.099 1.00 0.00 N HETATM 123 CI IAM A 7 2.395 14.314 -2.422 1.00 0.00 C HETATM 124 CK1 IAM A 7 2.018 15.511 -1.531 1.00 0.00 C HETATM 125 CK2 IAM A 7 2.215 14.694 -3.901 1.00 0.00 C HETATM 126 C IAM A 7 -3.397 5.855 -2.616 1.00 0.00 C HETATM 127 O IAM A 7 -4.581 6.122 -2.807 1.00 0.00 O HETATM 0 HK23 IAM A 7 2.483 13.845 -4.530 1.00 0.00 H new HETATM 0 HK22 IAM A 7 1.175 14.967 -4.083 1.00 0.00 H new HETATM 0 HK21 IAM A 7 2.859 15.540 -4.140 1.00 0.00 H new HETATM 0 HK13 IAM A 7 0.978 15.785 -1.710 1.00 0.00 H new HETATM 0 HK12 IAM A 7 2.146 15.239 -0.483 1.00 0.00 H new HETATM 0 HK11 IAM A 7 2.662 16.358 -1.768 1.00 0.00 H new HETATM 0 HT2 IAM A 7 2.656 11.445 -1.615 1.00 0.00 H new HETATM 0 HT1 IAM A 7 2.515 11.762 -3.333 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -0.448 7.143 -2.700 1.00 0.00 H new HETATM 0 HI IAM A 7 3.435 14.043 -2.242 1.00 0.00 H new HETATM 0 HH IAM A 7 0.605 13.323 -1.676 1.00 0.00 H new HETATM 0 HE2 IAM A 7 1.177 10.223 -4.445 1.00 0.00 H new HETATM 0 HE1 IAM A 7 0.105 11.321 -0.491 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -0.818 8.700 -4.564 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -1.887 9.799 -0.606 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -2.929 8.072 -3.708 1.00 0.00 H new HETATM 0 HB IAM A 7 -3.526 8.739 -2.201 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.683 6.928 -0.913 1.00 0.00 H new ATOM 146 N THR A 8 -2.825 4.699 -2.927 1.00 0.00 N ATOM 147 CA THR A 8 -3.594 3.628 -3.538 1.00 0.00 C ATOM 148 C THR A 8 -3.440 2.338 -2.733 1.00 0.00 C ATOM 149 O THR A 8 -3.976 1.297 -3.113 1.00 0.00 O ATOM 150 CB THR A 8 -3.140 3.493 -4.994 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.286 4.806 -5.527 1.00 0.00 O ATOM 152 CG2 THR A 8 -4.100 2.642 -5.829 1.00 0.00 C ATOM 0 H THR A 8 -1.841 4.482 -2.768 1.00 0.00 H new ATOM 0 HA THR A 8 -4.661 3.853 -3.534 1.00 0.00 H new ATOM 0 HB THR A 8 -2.144 3.052 -5.024 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.012 4.809 -6.468 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.732 2.578 -6.853 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.163 1.641 -5.403 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.089 3.101 -5.827 1.00 0.00 H new ATOM 160 N PHE A 9 -2.707 2.445 -1.635 1.00 0.00 N ATOM 161 CA PHE A 9 -2.478 1.299 -0.772 1.00 0.00 C ATOM 162 C PHE A 9 -3.735 0.435 -0.663 1.00 0.00 C ATOM 163 O PHE A 9 -4.732 0.852 -0.075 1.00 0.00 O ATOM 164 CB PHE A 9 -2.127 1.844 0.614 1.00 0.00 C ATOM 165 CG PHE A 9 -2.146 0.790 1.722 1.00 0.00 C ATOM 166 CD1 PHE A 9 -1.986 -0.524 1.411 1.00 0.00 C ATOM 167 CD2 PHE A 9 -2.324 1.166 3.017 1.00 0.00 C ATOM 168 CE1 PHE A 9 -2.003 -1.504 2.440 1.00 0.00 C ATOM 169 CE2 PHE A 9 -2.341 0.187 4.045 1.00 0.00 C ATOM 170 CZ PHE A 9 -2.181 -1.127 3.735 1.00 0.00 C ATOM 0 H PHE A 9 -2.263 3.309 -1.323 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.678 0.681 -1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.136 2.296 0.575 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.830 2.637 0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.846 -0.823 0.383 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.452 2.210 3.263 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.875 -2.548 2.194 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.481 0.486 5.073 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.195 -1.872 4.517 1.00 0.00 H new HETATM 180 N 193 A 10 -3.647 -0.756 -1.238 1.00 0.00 N HETATM 181 CA 193 A 10 -4.765 -1.684 -1.213 1.00 0.00 C HETATM 182 CB 193 A 10 -5.258 -1.968 -2.635 1.00 0.00 C HETATM 183 CG 193 A 10 -4.117 -1.836 -3.645 1.00 0.00 C HETATM 184 ND 193 A 10 -2.933 -2.723 -3.255 1.00 0.00 N HETATM 185 CE 193 A 10 -1.685 -2.149 -3.802 1.00 0.00 C HETATM 186 OE 193 A 10 -1.723 -1.110 -4.464 1.00 0.00 O HETATM 187 CZ 193 A 10 -0.339 -2.851 -3.550 1.00 0.00 C HETATM 188 CT 193 A 10 0.792 -2.051 -4.223 1.00 0.00 C HETATM 189 NH 193 A 10 2.085 -2.724 -3.978 1.00 0.00 N HETATM 190 C 193 A 10 -4.344 -3.006 -0.569 1.00 0.00 C HETATM 191 O 193 A 10 -3.162 -3.225 -0.309 1.00 0.00 O HETATM 0 HZ2 193 A 10 -0.366 -3.866 -3.946 1.00 0.00 H new HETATM 0 HZ1 193 A 10 -0.154 -2.932 -2.479 1.00 0.00 H new HETATM 0 HT2 193 A 10 0.818 -1.035 -3.828 1.00 0.00 H new HETATM 0 HT1 193 A 10 0.608 -1.972 -5.294 1.00 0.00 H new HETATM 0 HH2 193 A 10 2.946 -2.327 -4.355 1.00 0.00 H new HETATM 0 HH 193 A 10 2.116 -3.585 -3.432 1.00 0.00 H new HETATM 0 HG2 193 A 10 -3.794 -0.796 -3.700 1.00 0.00 H new HETATM 0 HG1 193 A 10 -4.472 -2.113 -4.638 1.00 0.00 H new HETATM 0 HD 193 A 10 -2.995 -3.578 -2.703 1.00 0.00 H new HETATM 0 HB2 193 A 10 -6.059 -1.274 -2.892 1.00 0.00 H new HETATM 0 HB1 193 A 10 -5.678 -2.972 -2.685 1.00 0.00 H new HETATM 0 HA 193 A 10 -5.566 -1.228 -0.631 1.00 0.00 H new ATOM 204 N SER A 11 -5.334 -3.854 -0.332 1.00 0.00 N ATOM 205 CA SER A 11 -5.080 -5.148 0.277 1.00 0.00 C ATOM 206 C SER A 11 -4.182 -4.983 1.504 1.00 0.00 C ATOM 207 O SER A 11 -3.858 -3.862 1.895 1.00 0.00 O ATOM 208 CB SER A 11 -4.459 -6.120 -0.759 1.00 0.00 C ATOM 209 OG SER A 11 -3.517 -5.479 -1.626 1.00 0.00 O ATOM 0 H SER A 11 -6.313 -3.670 -0.551 1.00 0.00 H new ATOM 0 HA SER A 11 -6.024 -5.580 0.608 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.965 -6.937 -0.233 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.255 -6.562 -1.358 1.00 0.00 H new ATOM 0 HG SER A 11 -3.011 -4.809 -1.121 1.00 0.00 H new ATOM 215 N CYS A 12 -3.803 -6.116 2.077 1.00 0.00 N ATOM 216 CA CYS A 12 -2.949 -6.111 3.252 1.00 0.00 C ATOM 217 C CYS A 12 -1.863 -5.054 3.050 1.00 0.00 C ATOM 218 O CYS A 12 -0.978 -5.199 2.082 1.00 0.00 O ATOM 219 CB CYS A 12 -2.354 -7.495 3.526 1.00 0.00 C ATOM 220 SG CYS A 12 -1.476 -7.652 5.123 1.00 0.00 S ATOM 0 H CYS A 12 -4.072 -7.044 1.749 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.540 -5.861 4.133 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.156 -8.232 3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.662 -7.743 2.721 1.00 0.00 H new TER 225 CYS A 12