USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 hydrogens (9 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 B3S H2 : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD NoAdj-H: A 6 B3S H : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD Single : A 6 B3S OD : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 1:sc= 0.646 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.251 12.215 -13.904 1.00 0.00 C HETATM 2 O ACE A 1 0.622 13.130 -13.373 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.153 12.487 -15.059 1.00 0.00 C HETATM 0 H1 ACE A 1 3.171 12.194 -14.802 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.818 11.915 -15.925 1.00 0.00 H new HETATM 0 H3 ACE A 1 2.130 13.551 -15.296 1.00 0.00 H new ATOM 7 N ILE A 2 1.196 10.947 -13.523 1.00 0.00 N ATOM 8 CA ILE A 2 0.358 10.536 -12.409 1.00 0.00 C ATOM 9 C ILE A 2 1.190 9.708 -11.429 1.00 0.00 C ATOM 10 O ILE A 2 1.446 8.529 -11.668 1.00 0.00 O ATOM 11 CB ILE A 2 -0.892 9.814 -12.918 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.524 8.494 -13.600 1.00 0.00 C ATOM 13 CG2 ILE A 2 -1.715 10.722 -13.833 1.00 0.00 C ATOM 14 CD1 ILE A 2 -0.966 7.298 -12.755 1.00 0.00 C ATOM 0 H ILE A 2 1.718 10.191 -13.966 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.005 11.407 -11.863 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.518 9.569 -12.060 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.995 8.444 -14.582 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.553 8.452 -13.761 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.597 10.185 -14.181 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.025 11.610 -13.282 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.110 11.020 -14.690 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.692 6.373 -13.263 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.474 7.338 -11.783 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.047 7.330 -12.616 1.00 0.00 H new ATOM 25 N TRP A 3 1.589 10.358 -10.345 1.00 0.00 N ATOM 26 CA TRP A 3 2.388 9.696 -9.327 1.00 0.00 C ATOM 27 C TRP A 3 1.680 9.873 -7.982 1.00 0.00 C ATOM 28 O TRP A 3 0.624 10.500 -7.910 1.00 0.00 O ATOM 29 CB TRP A 3 3.822 10.229 -9.321 1.00 0.00 C ATOM 30 CG TRP A 3 4.845 9.256 -8.735 1.00 0.00 C ATOM 31 CD1 TRP A 3 5.335 8.139 -9.289 1.00 0.00 C ATOM 32 CD2 TRP A 3 5.490 9.360 -7.448 1.00 0.00 C ATOM 33 NE1 TRP A 3 6.243 7.517 -8.458 1.00 0.00 N ATOM 34 CE2 TRP A 3 6.341 8.283 -7.303 1.00 0.00 C ATOM 35 CE3 TRP A 3 5.360 10.331 -6.441 1.00 0.00 C ATOM 36 CZ2 TRP A 3 7.127 8.076 -6.163 1.00 0.00 C ATOM 37 CZ3 TRP A 3 6.152 10.110 -5.308 1.00 0.00 C ATOM 38 CH2 TRP A 3 7.013 9.031 -5.145 1.00 0.00 C ATOM 0 H TRP A 3 1.374 11.336 -10.150 1.00 0.00 H new ATOM 0 HA TRP A 3 2.475 8.630 -9.539 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.112 10.473 -10.343 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.851 11.158 -8.751 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.054 7.771 -10.265 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.749 6.654 -8.655 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.701 11.181 -6.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.786 7.225 -6.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.090 10.828 -4.504 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.591 8.930 -4.238 1.00 0.00 H new ATOM 48 N GLY A 4 2.289 9.308 -6.951 1.00 0.00 N ATOM 49 CA GLY A 4 1.730 9.396 -5.611 1.00 0.00 C ATOM 50 C GLY A 4 0.783 8.225 -5.336 1.00 0.00 C ATOM 51 O GLY A 4 -0.369 8.240 -5.764 1.00 0.00 O ATOM 0 H GLY A 4 3.164 8.787 -7.015 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.535 9.398 -4.876 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.193 10.338 -5.498 1.00 0.00 H new ATOM 55 N CYS A 5 1.306 7.240 -4.621 1.00 0.00 N ATOM 56 CA CYS A 5 0.522 6.064 -4.282 1.00 0.00 C ATOM 57 C CYS A 5 -0.581 6.486 -3.310 1.00 0.00 C ATOM 58 O CYS A 5 -0.496 7.506 -2.626 1.00 0.00 O ATOM 59 CB CYS A 5 1.397 4.948 -3.706 1.00 0.00 C ATOM 60 SG CYS A 5 2.347 3.998 -4.949 1.00 0.00 S ATOM 0 H CYS A 5 2.263 7.232 -4.267 1.00 0.00 H new ATOM 0 HA CYS A 5 0.070 5.652 -5.184 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.095 5.385 -2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.762 4.258 -3.150 1.00 0.00 H new HETATM 64 N B3S A 6 -1.636 5.665 -3.260 1.00 0.00 N HETATM 65 OD B3S A 6 -4.601 4.899 -3.576 1.00 0.00 O HETATM 66 CG B3S A 6 -4.068 6.059 -2.931 1.00 0.00 C HETATM 67 CB B3S A 6 -2.709 5.788 -2.243 1.00 0.00 C HETATM 68 CA B3S A 6 -2.766 4.505 -1.377 1.00 0.00 C HETATM 69 C B3S A 6 -1.720 4.404 -0.263 1.00 0.00 C HETATM 70 O B3S A 6 -2.082 4.016 0.848 1.00 0.00 O HETATM 0 HG3 B3S A 6 -4.781 6.417 -2.189 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.946 6.855 -3.666 1.00 0.00 H new HETATM 0 HD B3S A 6 -5.459 5.122 -3.993 1.00 0.00 H new HETATM 0 HB B3S A 6 -2.489 6.631 -1.589 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -3.756 4.437 -0.927 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -2.655 3.642 -2.033 1.00 0.00 H new ATOM 77 N GLY A 7 -0.481 4.759 -0.566 1.00 0.00 N ATOM 78 CA GLY A 7 0.577 4.714 0.430 1.00 0.00 C ATOM 79 C GLY A 7 1.954 4.677 -0.235 1.00 0.00 C ATOM 80 O GLY A 7 2.374 3.641 -0.747 1.00 0.00 O ATOM 0 H GLY A 7 -0.185 5.080 -1.488 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.507 5.586 1.080 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.450 3.834 1.061 1.00 0.00 H new ATOM 84 N LYS A 8 2.620 5.822 -0.207 1.00 0.00 N ATOM 85 CA LYS A 8 3.942 5.935 -0.800 1.00 0.00 C ATOM 86 C LYS A 8 4.939 5.123 0.030 1.00 0.00 C ATOM 87 O LYS A 8 5.834 5.689 0.656 1.00 0.00 O ATOM 88 CB LYS A 8 4.331 7.405 -0.965 1.00 0.00 C ATOM 89 CG LYS A 8 4.552 8.071 0.394 1.00 0.00 C ATOM 90 CD LYS A 8 6.029 8.408 0.607 1.00 0.00 C ATOM 91 CE LYS A 8 6.373 8.458 2.097 1.00 0.00 C ATOM 92 NZ LYS A 8 6.567 9.858 2.537 1.00 0.00 N ATOM 0 H LYS A 8 2.269 6.680 0.217 1.00 0.00 H new ATOM 0 HA LYS A 8 3.947 5.514 -1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.240 7.479 -1.562 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.548 7.933 -1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.955 8.981 0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.209 7.408 1.188 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.651 7.662 0.112 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.256 9.369 0.146 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.574 7.996 2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.279 7.882 2.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.800 9.874 3.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.345 10.287 1.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.693 10.397 2.374 1.00 0.00 H new ATOM 101 N LEU A 9 4.750 3.813 0.008 1.00 0.00 N ATOM 102 CA LEU A 9 5.623 2.919 0.751 1.00 0.00 C ATOM 103 C LEU A 9 5.631 1.545 0.076 1.00 0.00 C ATOM 104 O LEU A 9 6.691 0.954 -0.125 1.00 0.00 O ATOM 105 CB LEU A 9 5.216 2.877 2.225 1.00 0.00 C ATOM 106 CG LEU A 9 5.666 1.642 3.010 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.159 1.712 3.335 1.00 0.00 C ATOM 108 CD2 LEU A 9 4.814 1.452 4.267 1.00 0.00 C ATOM 0 H LEU A 9 4.006 3.348 -0.512 1.00 0.00 H new ATOM 0 HA LEU A 9 6.649 3.288 0.737 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.617 3.763 2.718 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.130 2.945 2.284 1.00 0.00 H new ATOM 0 HG LEU A 9 5.515 0.764 2.382 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.452 0.823 3.893 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.731 1.764 2.409 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.359 2.599 3.936 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.154 0.568 4.807 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.911 2.328 4.908 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.770 1.324 3.983 1.00 0.00 H new ATOM 119 N ILE A 10 4.436 1.077 -0.255 1.00 0.00 N ATOM 120 CA ILE A 10 4.294 -0.217 -0.902 1.00 0.00 C ATOM 121 C ILE A 10 3.039 -0.206 -1.779 1.00 0.00 C ATOM 122 O ILE A 10 1.922 -0.287 -1.270 1.00 0.00 O ATOM 123 CB ILE A 10 4.310 -1.340 0.135 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.738 -1.644 0.593 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.601 -2.588 -0.396 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.632 -1.996 -0.598 1.00 0.00 C ATOM 0 H ILE A 10 3.559 1.570 -0.088 1.00 0.00 H new ATOM 0 HA ILE A 10 5.142 -0.411 -1.558 1.00 0.00 H new ATOM 0 HB ILE A 10 3.756 -1.003 1.011 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.147 -0.780 1.117 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.728 -2.472 1.302 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.627 -3.371 0.362 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.565 -2.345 -0.632 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.106 -2.938 -1.297 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.641 -2.208 -0.245 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.233 -2.875 -1.105 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.659 -1.157 -1.293 1.00 0.00 H new ATOM 137 N CYS A 11 3.266 -0.109 -3.080 1.00 0.00 N ATOM 138 CA CYS A 11 2.167 -0.088 -4.032 1.00 0.00 C ATOM 139 C CYS A 11 2.034 -1.485 -4.641 1.00 0.00 C ATOM 140 O CYS A 11 1.622 -1.628 -5.791 1.00 0.00 O ATOM 141 CB CYS A 11 2.369 0.985 -5.104 1.00 0.00 C ATOM 142 SG CYS A 11 1.108 2.311 -5.108 1.00 0.00 S ATOM 0 H CYS A 11 4.194 -0.044 -3.498 1.00 0.00 H new ATOM 0 HA CYS A 11 1.242 0.174 -3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.351 1.437 -4.965 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.374 0.505 -6.083 1.00 0.00 H new ATOM 146 N THR A 12 2.388 -2.481 -3.843 1.00 0.00 N ATOM 147 CA THR A 12 2.312 -3.862 -4.288 1.00 0.00 C ATOM 148 C THR A 12 2.290 -4.809 -3.087 1.00 0.00 C ATOM 149 O THR A 12 2.689 -4.433 -1.986 1.00 0.00 O ATOM 150 CB THR A 12 3.482 -4.116 -5.241 1.00 0.00 C ATOM 151 OG1 THR A 12 2.959 -5.036 -6.195 1.00 0.00 O ATOM 152 CG2 THR A 12 4.626 -4.882 -4.573 1.00 0.00 C ATOM 0 H THR A 12 2.729 -2.359 -2.889 1.00 0.00 H new ATOM 0 HA THR A 12 1.385 -4.053 -4.829 1.00 0.00 H new ATOM 0 HB THR A 12 3.855 -3.164 -5.619 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.652 -5.254 -6.853 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.430 -5.036 -5.293 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.002 -4.308 -3.726 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.262 -5.848 -4.224 1.00 0.00 H new ATOM 160 N THR A 13 1.819 -6.022 -3.340 1.00 0.00 N ATOM 161 CA THR A 13 1.740 -7.027 -2.293 1.00 0.00 C ATOM 162 C THR A 13 1.522 -8.413 -2.901 1.00 0.00 C ATOM 163 O THR A 13 0.435 -8.718 -3.390 1.00 0.00 O ATOM 164 CB THR A 13 0.635 -6.609 -1.321 1.00 0.00 C ATOM 165 OG1 THR A 13 1.257 -5.637 -0.484 1.00 0.00 O ATOM 166 CG2 THR A 13 0.246 -7.734 -0.359 1.00 0.00 C ATOM 0 H THR A 13 1.489 -6.331 -4.254 1.00 0.00 H new ATOM 0 HA THR A 13 2.675 -7.094 -1.736 1.00 0.00 H new ATOM 0 HB THR A 13 -0.243 -6.292 -1.884 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.183 -5.501 -0.773 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.542 -7.385 0.309 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.114 -8.591 -0.928 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.116 -8.028 0.228 1.00 0.00 H new ATOM 174 N ALA A 14 2.573 -9.218 -2.850 1.00 0.00 N ATOM 175 CA ALA A 14 2.510 -10.566 -3.390 1.00 0.00 C ATOM 176 C ALA A 14 1.165 -11.195 -3.025 1.00 0.00 C ATOM 177 O ALA A 14 1.049 -11.880 -2.010 1.00 0.00 O ATOM 178 CB ALA A 14 3.695 -11.382 -2.867 1.00 0.00 C ATOM 0 H ALA A 14 3.473 -8.963 -2.443 1.00 0.00 H new ATOM 0 HA ALA A 14 2.581 -10.547 -4.478 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.648 -12.393 -3.272 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.627 -10.910 -3.177 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.655 -11.425 -1.779 1.00 0.00 H new TER 184 ALA A 14