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 -41:sc= -0.121! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.766 6.071 -3.462 1.00 0.00 C HETATM 2 O ACE A 1 4.738 6.665 -3.141 1.00 0.00 O HETATM 3 CH3 ACE A 1 6.557 5.322 -2.445 1.00 0.00 C HETATM 0 H1 ACE A 1 6.612 4.271 -2.728 1.00 0.00 H new HETATM 0 H2 ACE A 1 7.564 5.736 -2.390 1.00 0.00 H new HETATM 0 H3 ACE A 1 6.075 5.411 -1.472 1.00 0.00 H new ATOM 7 N ILE A 2 6.258 6.036 -4.691 1.00 0.00 N ATOM 8 CA ILE A 2 5.591 6.722 -5.785 1.00 0.00 C ATOM 9 C ILE A 2 5.541 5.800 -7.005 1.00 0.00 C ATOM 10 O ILE A 2 5.985 6.175 -8.090 1.00 0.00 O ATOM 11 CB ILE A 2 6.261 8.070 -6.060 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.742 7.887 -6.400 1.00 0.00 C ATOM 13 CG2 ILE A 2 6.057 9.033 -4.888 1.00 0.00 C ATOM 14 CD1 ILE A 2 8.585 7.766 -5.129 1.00 0.00 C ATOM 0 H ILE A 2 7.111 5.543 -4.954 1.00 0.00 H new ATOM 0 HA ILE A 2 4.560 6.953 -5.517 1.00 0.00 H new ATOM 0 HB ILE A 2 5.783 8.517 -6.932 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.871 6.995 -7.012 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.090 8.733 -6.992 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.543 9.983 -5.109 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.991 9.198 -4.734 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.492 8.605 -3.985 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.633 7.637 -5.399 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.473 8.670 -4.531 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.250 6.905 -4.551 1.00 0.00 H new ATOM 25 N TRP A 3 4.997 4.612 -6.787 1.00 0.00 N ATOM 26 CA TRP A 3 4.882 3.634 -7.855 1.00 0.00 C ATOM 27 C TRP A 3 3.487 3.765 -8.469 1.00 0.00 C ATOM 28 O TRP A 3 2.875 2.766 -8.846 1.00 0.00 O ATOM 29 CB TRP A 3 5.181 2.224 -7.342 1.00 0.00 C ATOM 30 CG TRP A 3 6.616 1.760 -7.595 1.00 0.00 C ATOM 31 CD1 TRP A 3 7.494 1.269 -6.709 1.00 0.00 C ATOM 32 CD2 TRP A 3 7.310 1.762 -8.861 1.00 0.00 C ATOM 33 NE1 TRP A 3 8.696 0.957 -7.308 1.00 0.00 N ATOM 34 CE2 TRP A 3 8.581 1.266 -8.659 1.00 0.00 C ATOM 35 CE3 TRP A 3 6.876 2.170 -10.135 1.00 0.00 C ATOM 36 CZ2 TRP A 3 9.524 1.132 -9.685 1.00 0.00 C ATOM 37 CZ3 TRP A 3 7.831 2.029 -11.150 1.00 0.00 C ATOM 38 CH2 TRP A 3 9.115 1.532 -10.962 1.00 0.00 C ATOM 0 H TRP A 3 4.631 4.305 -5.886 1.00 0.00 H new ATOM 0 HA TRP A 3 5.622 3.823 -8.632 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.982 2.189 -6.271 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.495 1.523 -7.817 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.286 1.135 -5.658 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.519 0.570 -6.845 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.886 2.561 -10.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 10.514 0.741 -9.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.550 2.328 -12.149 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.794 1.455 -11.798 1.00 0.00 H new ATOM 48 N GLY A 4 3.024 5.003 -8.549 1.00 0.00 N ATOM 49 CA GLY A 4 1.711 5.277 -9.110 1.00 0.00 C ATOM 50 C GLY A 4 0.603 4.742 -8.200 1.00 0.00 C ATOM 51 O GLY A 4 -0.150 3.851 -8.590 1.00 0.00 O ATOM 0 H GLY A 4 3.534 5.828 -8.235 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.587 6.351 -9.247 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.630 4.819 -10.096 1.00 0.00 H new ATOM 55 N CYS A 5 0.540 5.308 -7.004 1.00 0.00 N ATOM 56 CA CYS A 5 -0.463 4.901 -6.036 1.00 0.00 C ATOM 57 C CYS A 5 -0.618 6.019 -5.003 1.00 0.00 C ATOM 58 O CYS A 5 0.003 7.079 -5.088 1.00 0.00 O ATOM 59 CB CYS A 5 -0.107 3.564 -5.381 1.00 0.00 C ATOM 60 SG CYS A 5 1.238 3.651 -4.142 1.00 0.00 S ATOM 0 H CYS A 5 1.168 6.045 -6.684 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.415 4.742 -6.542 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.999 3.162 -4.901 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.181 2.859 -6.161 1.00 0.00 H new HETATM 64 N B3S A 6 -1.473 5.756 -4.008 1.00 0.00 N HETATM 65 OD B3S A 6 -2.272 8.931 -2.200 1.00 0.00 O HETATM 66 CG B3S A 6 -2.445 7.879 -3.153 1.00 0.00 C HETATM 67 CB B3S A 6 -1.609 6.621 -2.810 1.00 0.00 C HETATM 68 CA B3S A 6 -2.255 5.820 -1.651 1.00 0.00 C HETATM 69 C B3S A 6 -1.279 5.158 -0.674 1.00 0.00 C HETATM 70 O B3S A 6 -1.412 5.379 0.528 1.00 0.00 O HETATM 0 HG3 B3S A 6 -2.163 8.240 -4.142 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.500 7.608 -3.202 1.00 0.00 H new HETATM 0 HD B3S A 6 -2.818 9.702 -2.461 1.00 0.00 H new HETATM 0 HB B3S A 6 -0.621 6.950 -2.489 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -2.904 6.491 -1.088 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -2.892 5.046 -2.080 1.00 0.00 H new ATOM 77 N GLY A 7 -0.333 4.390 -1.196 1.00 0.00 N ATOM 78 CA GLY A 7 0.649 3.733 -0.350 1.00 0.00 C ATOM 79 C GLY A 7 2.057 4.260 -0.632 1.00 0.00 C ATOM 80 O GLY A 7 2.802 3.664 -1.407 1.00 0.00 O ATOM 0 H GLY A 7 -0.226 4.208 -2.194 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.399 3.897 0.698 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.619 2.657 -0.520 1.00 0.00 H new ATOM 84 N LYS A 8 2.379 5.371 0.014 1.00 0.00 N ATOM 85 CA LYS A 8 3.684 5.986 -0.159 1.00 0.00 C ATOM 86 C LYS A 8 4.736 5.150 0.573 1.00 0.00 C ATOM 87 O LYS A 8 5.434 5.655 1.451 1.00 0.00 O ATOM 88 CB LYS A 8 3.649 7.451 0.280 1.00 0.00 C ATOM 89 CG LYS A 8 3.425 7.567 1.789 1.00 0.00 C ATOM 90 CD LYS A 8 4.538 8.384 2.448 1.00 0.00 C ATOM 91 CE LYS A 8 4.400 9.870 2.113 1.00 0.00 C ATOM 92 NZ LYS A 8 4.823 10.702 3.262 1.00 0.00 N ATOM 0 H LYS A 8 1.759 5.861 0.658 1.00 0.00 H new ATOM 0 HA LYS A 8 3.962 6.000 -1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.586 7.938 0.010 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.853 7.974 -0.250 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.461 8.037 1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.388 6.572 2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.503 8.247 3.529 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.509 8.020 2.111 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.007 10.110 1.240 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.366 10.096 1.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.723 11.708 3.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.227 10.485 4.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.817 10.498 3.491 1.00 0.00 H new ATOM 101 N LEU A 9 4.816 3.886 0.185 1.00 0.00 N ATOM 102 CA LEU A 9 5.772 2.976 0.794 1.00 0.00 C ATOM 103 C LEU A 9 5.892 1.718 -0.070 1.00 0.00 C ATOM 104 O LEU A 9 6.995 1.304 -0.420 1.00 0.00 O ATOM 105 CB LEU A 9 5.389 2.691 2.247 1.00 0.00 C ATOM 106 CG LEU A 9 6.514 2.831 3.276 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.786 2.128 2.797 1.00 0.00 C ATOM 108 CD2 LEU A 9 6.764 4.301 3.618 1.00 0.00 C ATOM 0 H LEU A 9 4.235 3.470 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 9 6.761 3.432 0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.580 3.365 2.528 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.993 1.677 2.306 1.00 0.00 H new ATOM 0 HG LEU A 9 6.200 2.336 4.195 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.569 2.243 3.546 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.581 1.068 2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.115 2.572 1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.568 4.372 4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.047 4.842 2.715 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.855 4.738 4.032 1.00 0.00 H new ATOM 119 N ILE A 10 4.740 1.145 -0.387 1.00 0.00 N ATOM 120 CA ILE A 10 4.701 -0.057 -1.202 1.00 0.00 C ATOM 121 C ILE A 10 3.381 -0.103 -1.974 1.00 0.00 C ATOM 122 O ILE A 10 2.324 -0.339 -1.391 1.00 0.00 O ATOM 123 CB ILE A 10 4.953 -1.296 -0.341 1.00 0.00 C ATOM 124 CG1 ILE A 10 6.449 -1.496 -0.091 1.00 0.00 C ATOM 125 CG2 ILE A 10 4.305 -2.536 -0.961 1.00 0.00 C ATOM 126 CD1 ILE A 10 7.219 -1.581 -1.410 1.00 0.00 C ATOM 0 H ILE A 10 3.826 1.491 -0.094 1.00 0.00 H new ATOM 0 HA ILE A 10 5.502 -0.042 -1.941 1.00 0.00 H new ATOM 0 HB ILE A 10 4.483 -1.138 0.630 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.835 -0.670 0.507 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.606 -2.408 0.485 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.499 -3.403 -0.329 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.229 -2.381 -1.044 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.724 -2.709 -1.952 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.280 -1.723 -1.204 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.847 -2.422 -1.995 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.079 -0.658 -1.973 1.00 0.00 H new ATOM 137 N CYS A 11 3.485 0.127 -3.275 1.00 0.00 N ATOM 138 CA CYS A 11 2.312 0.114 -4.132 1.00 0.00 C ATOM 139 C CYS A 11 2.054 -1.328 -4.573 1.00 0.00 C ATOM 140 O CYS A 11 1.851 -1.592 -5.757 1.00 0.00 O ATOM 141 CB CYS A 11 2.475 1.055 -5.327 1.00 0.00 C ATOM 142 SG CYS A 11 2.863 2.790 -4.890 1.00 0.00 S ATOM 0 H CYS A 11 4.363 0.323 -3.756 1.00 0.00 H new ATOM 0 HA CYS A 11 1.449 0.483 -3.577 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.268 0.671 -5.969 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.555 1.039 -5.912 1.00 0.00 H new ATOM 146 N THR A 12 2.071 -2.223 -3.597 1.00 0.00 N ATOM 147 CA THR A 12 1.841 -3.632 -3.869 1.00 0.00 C ATOM 148 C THR A 12 1.546 -4.386 -2.571 1.00 0.00 C ATOM 149 O THR A 12 1.592 -3.804 -1.488 1.00 0.00 O ATOM 150 CB THR A 12 3.059 -4.172 -4.622 1.00 0.00 C ATOM 151 OG1 THR A 12 2.499 -4.906 -5.707 1.00 0.00 O ATOM 152 CG2 THR A 12 3.826 -5.224 -3.817 1.00 0.00 C ATOM 0 H THR A 12 2.241 -2.000 -2.616 1.00 0.00 H new ATOM 0 HA THR A 12 0.962 -3.775 -4.497 1.00 0.00 H new ATOM 0 HB THR A 12 3.727 -3.347 -4.871 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.220 -5.290 -6.249 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.680 -5.574 -4.397 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.177 -4.784 -2.884 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.168 -6.065 -3.597 1.00 0.00 H new ATOM 160 N THR A 13 1.248 -5.667 -2.722 1.00 0.00 N ATOM 161 CA THR A 13 0.946 -6.506 -1.575 1.00 0.00 C ATOM 162 C THR A 13 1.187 -7.979 -1.913 1.00 0.00 C ATOM 163 O THR A 13 2.207 -8.548 -1.528 1.00 0.00 O ATOM 164 CB THR A 13 -0.491 -6.210 -1.139 1.00 0.00 C ATOM 165 OG1 THR A 13 -0.535 -4.790 -1.032 1.00 0.00 O ATOM 166 CG2 THR A 13 -0.785 -6.701 0.280 1.00 0.00 C ATOM 0 H THR A 13 1.209 -6.145 -3.622 1.00 0.00 H new ATOM 0 HA THR A 13 1.608 -6.285 -0.738 1.00 0.00 H new ATOM 0 HB THR A 13 -1.186 -6.678 -1.836 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.290 -4.468 -0.612 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.817 -6.466 0.540 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.634 -7.779 0.330 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.113 -6.208 0.982 1.00 0.00 H new ATOM 174 N ALA A 14 0.231 -8.553 -2.628 1.00 0.00 N ATOM 175 CA ALA A 14 0.328 -9.949 -3.022 1.00 0.00 C ATOM 176 C ALA A 14 1.309 -10.079 -4.188 1.00 0.00 C ATOM 177 O ALA A 14 2.515 -9.913 -4.010 1.00 0.00 O ATOM 178 CB ALA A 14 -1.065 -10.478 -3.370 1.00 0.00 C ATOM 0 H ALA A 14 -0.614 -8.078 -2.945 1.00 0.00 H new ATOM 0 HA ALA A 14 0.712 -10.554 -2.201 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.993 -11.525 -3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.715 -10.390 -2.500 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.480 -9.896 -4.193 1.00 0.00 H new TER 184 ALA A 14