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 5:sc= 0.63 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -7.350 -4.729 -5.805 1.00 0.00 C HETATM 2 O ACE A 1 -7.737 -5.467 -4.900 1.00 0.00 O HETATM 3 CH3 ACE A 1 -8.261 -3.705 -6.389 1.00 0.00 C HETATM 0 H1 ACE A 1 -7.831 -2.713 -6.249 1.00 0.00 H new HETATM 0 H2 ACE A 1 -8.390 -3.898 -7.454 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.230 -3.754 -5.892 1.00 0.00 H new ATOM 7 N ILE A 2 -6.136 -4.765 -6.334 1.00 0.00 N ATOM 8 CA ILE A 2 -5.142 -5.715 -5.863 1.00 0.00 C ATOM 9 C ILE A 2 -3.813 -4.989 -5.645 1.00 0.00 C ATOM 10 O ILE A 2 -2.755 -5.503 -6.007 1.00 0.00 O ATOM 11 CB ILE A 2 -5.044 -6.906 -6.818 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.648 -6.451 -8.224 1.00 0.00 C ATOM 13 CG2 ILE A 2 -6.342 -7.716 -6.820 1.00 0.00 C ATOM 14 CD1 ILE A 2 -5.795 -5.693 -8.897 1.00 0.00 C ATOM 0 H ILE A 2 -5.818 -4.152 -7.084 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.439 -6.132 -4.901 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.254 -7.566 -6.460 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.767 -5.811 -8.169 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.376 -7.317 -8.827 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.245 -8.557 -7.507 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.539 -8.090 -5.815 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.167 -7.080 -7.139 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.488 -5.380 -9.895 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.666 -6.344 -8.972 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.048 -4.815 -8.303 1.00 0.00 H new ATOM 25 N TRP A 3 -3.909 -3.807 -5.056 1.00 0.00 N ATOM 26 CA TRP A 3 -2.728 -3.006 -4.786 1.00 0.00 C ATOM 27 C TRP A 3 -2.944 -2.274 -3.460 1.00 0.00 C ATOM 28 O TRP A 3 -2.552 -1.118 -3.313 1.00 0.00 O ATOM 29 CB TRP A 3 -2.431 -2.058 -5.950 1.00 0.00 C ATOM 30 CG TRP A 3 -1.584 -2.682 -7.060 1.00 0.00 C ATOM 31 CD1 TRP A 3 -0.418 -3.331 -6.943 1.00 0.00 C ATOM 32 CD2 TRP A 3 -1.887 -2.689 -8.471 1.00 0.00 C ATOM 33 NE1 TRP A 3 0.052 -3.755 -8.169 1.00 0.00 N ATOM 34 CE2 TRP A 3 -0.871 -3.352 -9.128 1.00 0.00 C ATOM 35 CE3 TRP A 3 -2.984 -2.154 -9.170 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -0.849 -3.541 -10.516 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -2.947 -2.351 -10.555 1.00 0.00 C ATOM 38 CH2 TRP A 3 -1.931 -3.016 -11.232 1.00 0.00 C ATOM 0 H TRP A 3 -4.788 -3.384 -4.758 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.846 -3.640 -4.693 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.374 -1.715 -6.376 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.916 -1.177 -5.566 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.091 -3.501 -6.006 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.916 -4.269 -8.340 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.791 -1.632 -8.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.041 -4.063 -11.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.766 -1.959 -11.140 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.976 -3.127 -12.305 1.00 0.00 H new ATOM 48 N GLY A 4 -3.570 -2.979 -2.528 1.00 0.00 N ATOM 49 CA GLY A 4 -3.844 -2.411 -1.219 1.00 0.00 C ATOM 50 C GLY A 4 -2.677 -1.543 -0.742 1.00 0.00 C ATOM 51 O GLY A 4 -1.665 -2.061 -0.272 1.00 0.00 O ATOM 0 H GLY A 4 -3.895 -3.938 -2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.754 -1.812 -1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.023 -3.212 -0.502 1.00 0.00 H new ATOM 55 N CYS A 5 -2.858 -0.238 -0.880 1.00 0.00 N ATOM 56 CA CYS A 5 -1.833 0.707 -0.470 1.00 0.00 C ATOM 57 C CYS A 5 -2.365 1.504 0.722 1.00 0.00 C ATOM 58 O CYS A 5 -3.530 1.896 0.781 1.00 0.00 O ATOM 59 CB CYS A 5 -1.409 1.618 -1.624 1.00 0.00 C ATOM 60 SG CYS A 5 0.399 1.746 -1.877 1.00 0.00 S ATOM 0 H CYS A 5 -3.699 0.187 -1.270 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.934 0.167 -0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.865 1.252 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.808 2.616 -1.446 1.00 0.00 H new HETATM 64 N B3S A 6 -1.470 1.742 1.688 1.00 0.00 N HETATM 65 OD B3S A 6 -1.067 0.889 4.425 1.00 0.00 O HETATM 66 CG B3S A 6 -2.071 1.854 4.099 1.00 0.00 C HETATM 67 CB B3S A 6 -1.731 2.662 2.823 1.00 0.00 C HETATM 68 CA B3S A 6 -0.503 3.579 3.052 1.00 0.00 C HETATM 69 C B3S A 6 -0.311 4.705 2.032 1.00 0.00 C HETATM 70 O B3S A 6 -0.787 5.811 2.284 1.00 0.00 O HETATM 0 HG3 B3S A 6 -2.195 2.540 4.937 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.025 1.346 3.959 1.00 0.00 H new HETATM 0 HD B3S A 6 -1.328 0.408 5.238 1.00 0.00 H new HETATM 0 HB B3S A 6 -2.588 3.292 2.586 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -0.585 4.023 4.044 1.00 0.00 H new HETATM 0 HA1 B3S A 6 0.394 2.959 3.054 1.00 0.00 H new ATOM 77 N GLY A 7 0.352 4.407 0.925 1.00 0.00 N ATOM 78 CA GLY A 7 0.570 5.406 -0.109 1.00 0.00 C ATOM 79 C GLY A 7 1.914 5.188 -0.805 1.00 0.00 C ATOM 80 O GLY A 7 2.048 4.292 -1.638 1.00 0.00 O ATOM 0 H GLY A 7 0.746 3.489 0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.235 5.358 -0.842 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.542 6.403 0.331 1.00 0.00 H new ATOM 84 N LYS A 8 2.875 6.025 -0.441 1.00 0.00 N ATOM 85 CA LYS A 8 4.204 5.935 -1.021 1.00 0.00 C ATOM 86 C LYS A 8 5.064 4.996 -0.173 1.00 0.00 C ATOM 87 O LYS A 8 6.243 5.261 0.050 1.00 0.00 O ATOM 88 CB LYS A 8 4.807 7.331 -1.196 1.00 0.00 C ATOM 89 CG LYS A 8 5.417 7.494 -2.589 1.00 0.00 C ATOM 90 CD LYS A 8 4.442 8.194 -3.537 1.00 0.00 C ATOM 91 CE LYS A 8 4.923 8.099 -4.987 1.00 0.00 C ATOM 92 NZ LYS A 8 3.855 7.552 -5.853 1.00 0.00 N ATOM 0 H LYS A 8 2.759 6.768 0.248 1.00 0.00 H new ATOM 0 HA LYS A 8 4.155 5.506 -2.022 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.036 8.086 -1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.572 7.498 -0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.340 8.070 -2.520 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.681 6.516 -2.991 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.454 7.742 -3.447 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.340 9.241 -3.252 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.219 9.086 -5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.806 7.462 -5.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.198 7.494 -6.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.592 6.602 -5.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.023 8.175 -5.814 1.00 0.00 H new ATOM 101 N LEU A 9 4.439 3.918 0.276 1.00 0.00 N ATOM 102 CA LEU A 9 5.132 2.937 1.094 1.00 0.00 C ATOM 103 C LEU A 9 5.322 1.651 0.289 1.00 0.00 C ATOM 104 O LEU A 9 6.445 1.174 0.129 1.00 0.00 O ATOM 105 CB LEU A 9 4.397 2.731 2.421 1.00 0.00 C ATOM 106 CG LEU A 9 4.827 1.514 3.243 1.00 0.00 C ATOM 107 CD1 LEU A 9 5.798 1.918 4.354 1.00 0.00 C ATOM 108 CD2 LEU A 9 3.611 0.763 3.789 1.00 0.00 C ATOM 0 H LEU A 9 3.460 3.702 0.089 1.00 0.00 H new ATOM 0 HA LEU A 9 6.126 3.296 1.360 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.533 3.624 3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.330 2.646 2.214 1.00 0.00 H new ATOM 0 HG LEU A 9 5.359 0.828 2.584 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.088 1.035 4.923 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.685 2.373 3.914 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.314 2.634 5.018 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.945 -0.097 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.029 1.428 4.428 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.991 0.423 2.960 1.00 0.00 H new ATOM 119 N ILE A 10 4.207 1.123 -0.196 1.00 0.00 N ATOM 120 CA ILE A 10 4.237 -0.100 -0.980 1.00 0.00 C ATOM 121 C ILE A 10 2.884 -0.293 -1.667 1.00 0.00 C ATOM 122 O ILE A 10 1.866 -0.477 -1.000 1.00 0.00 O ATOM 123 CB ILE A 10 4.660 -1.284 -0.109 1.00 0.00 C ATOM 124 CG1 ILE A 10 3.945 -1.253 1.244 1.00 0.00 C ATOM 125 CG2 ILE A 10 6.181 -1.336 0.047 1.00 0.00 C ATOM 126 CD1 ILE A 10 2.497 -1.725 1.110 1.00 0.00 C ATOM 0 H ILE A 10 3.277 1.520 -0.061 1.00 0.00 H new ATOM 0 HA ILE A 10 4.987 -0.030 -1.768 1.00 0.00 H new ATOM 0 HB ILE A 10 4.357 -2.202 -0.612 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.474 -1.889 1.954 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.965 -0.240 1.647 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.454 -2.187 0.671 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.644 -1.442 -0.934 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.530 -0.416 0.516 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.012 -1.693 2.086 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.964 -1.072 0.419 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.481 -2.747 0.730 1.00 0.00 H new ATOM 137 N CYS A 11 2.915 -0.245 -2.991 1.00 0.00 N ATOM 138 CA CYS A 11 1.703 -0.412 -3.774 1.00 0.00 C ATOM 139 C CYS A 11 1.838 -1.694 -4.598 1.00 0.00 C ATOM 140 O CYS A 11 1.397 -1.748 -5.745 1.00 0.00 O ATOM 141 CB CYS A 11 1.428 0.808 -4.657 1.00 0.00 C ATOM 142 SG CYS A 11 0.555 2.180 -3.817 1.00 0.00 S ATOM 0 H CYS A 11 3.761 -0.093 -3.541 1.00 0.00 H new ATOM 0 HA CYS A 11 0.844 -0.497 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.377 1.181 -5.043 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.837 0.492 -5.516 1.00 0.00 H new ATOM 146 N THR A 12 2.450 -2.694 -3.982 1.00 0.00 N ATOM 147 CA THR A 12 2.647 -3.972 -4.644 1.00 0.00 C ATOM 148 C THR A 12 3.030 -5.048 -3.625 1.00 0.00 C ATOM 149 O THR A 12 3.444 -4.732 -2.511 1.00 0.00 O ATOM 150 CB THR A 12 3.693 -3.779 -5.744 1.00 0.00 C ATOM 151 OG1 THR A 12 3.327 -4.728 -6.742 1.00 0.00 O ATOM 152 CG2 THR A 12 5.091 -4.217 -5.307 1.00 0.00 C ATOM 0 H THR A 12 2.816 -2.645 -3.031 1.00 0.00 H new ATOM 0 HA THR A 12 1.725 -4.322 -5.109 1.00 0.00 H new ATOM 0 HB THR A 12 3.718 -2.730 -6.040 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.953 -4.670 -7.494 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.794 -4.059 -6.125 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.402 -3.631 -4.442 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.075 -5.274 -5.042 1.00 0.00 H new ATOM 160 N THR A 13 2.877 -6.296 -4.043 1.00 0.00 N ATOM 161 CA THR A 13 3.203 -7.419 -3.180 1.00 0.00 C ATOM 162 C THR A 13 3.328 -8.704 -4.002 1.00 0.00 C ATOM 163 O THR A 13 2.330 -9.236 -4.486 1.00 0.00 O ATOM 164 CB THR A 13 2.135 -7.499 -2.087 1.00 0.00 C ATOM 165 OG1 THR A 13 2.508 -6.479 -1.164 1.00 0.00 O ATOM 166 CG2 THR A 13 2.229 -8.791 -1.272 1.00 0.00 C ATOM 0 H THR A 13 2.532 -6.554 -4.967 1.00 0.00 H new ATOM 0 HA THR A 13 4.172 -7.282 -2.700 1.00 0.00 H new ATOM 0 HB THR A 13 1.146 -7.425 -2.538 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.270 -5.977 -1.521 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.449 -8.798 -0.510 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.099 -9.648 -1.933 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.206 -8.848 -0.792 1.00 0.00 H new ATOM 174 N ALA A 14 4.563 -9.165 -4.135 1.00 0.00 N ATOM 175 CA ALA A 14 4.832 -10.377 -4.890 1.00 0.00 C ATOM 176 C ALA A 14 4.476 -11.594 -4.035 1.00 0.00 C ATOM 177 O ALA A 14 4.326 -12.699 -4.554 1.00 0.00 O ATOM 178 CB ALA A 14 6.295 -10.386 -5.337 1.00 0.00 C ATOM 0 H ALA A 14 5.388 -8.721 -3.733 1.00 0.00 H new ATOM 0 HA ALA A 14 4.217 -10.414 -5.789 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.497 -11.295 -5.903 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.489 -9.517 -5.965 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.943 -10.353 -4.461 1.00 0.00 H new TER 184 ALA A 14