USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 Single : A 6 B3S OD : rot 180:sc= -1.65! 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 180:sc= 0.048 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.845 4.166 -16.286 1.00 0.00 C HETATM 2 O ACE A 1 -2.018 4.516 -16.411 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.181 4.588 -17.281 1.00 0.00 C HETATM 0 H1 ACE A 1 0.958 5.165 -16.780 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.625 3.706 -17.742 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.288 5.202 -18.050 1.00 0.00 H new ATOM 7 N ILE A 2 -0.388 3.412 -15.297 1.00 0.00 N ATOM 8 CA ILE A 2 -1.277 2.928 -14.253 1.00 0.00 C ATOM 9 C ILE A 2 -0.742 3.368 -12.889 1.00 0.00 C ATOM 10 O ILE A 2 0.241 2.817 -12.396 1.00 0.00 O ATOM 11 CB ILE A 2 -1.475 1.415 -14.377 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.222 0.660 -13.929 1.00 0.00 C ATOM 13 CG2 ILE A 2 -1.898 1.032 -15.797 1.00 0.00 C ATOM 14 CD1 ILE A 2 -0.392 0.108 -12.513 1.00 0.00 C ATOM 0 H ILE A 2 0.585 3.124 -15.196 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.269 3.367 -14.363 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.285 1.120 -13.709 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.019 -0.158 -14.620 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.640 1.326 -13.962 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.032 -0.048 -15.858 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.837 1.528 -16.043 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.127 1.342 -16.502 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.513 -0.424 -12.219 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.570 0.931 -11.821 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.240 -0.577 -12.489 1.00 0.00 H new ATOM 25 N TRP A 3 -1.413 4.357 -12.318 1.00 0.00 N ATOM 26 CA TRP A 3 -1.018 4.877 -11.019 1.00 0.00 C ATOM 27 C TRP A 3 -2.267 4.949 -10.138 1.00 0.00 C ATOM 28 O TRP A 3 -3.116 5.818 -10.327 1.00 0.00 O ATOM 29 CB TRP A 3 -0.310 6.226 -11.163 1.00 0.00 C ATOM 30 CG TRP A 3 -1.261 7.419 -11.278 1.00 0.00 C ATOM 31 CD1 TRP A 3 -1.559 8.330 -10.342 1.00 0.00 C ATOM 32 CD2 TRP A 3 -2.029 7.797 -12.440 1.00 0.00 C ATOM 33 NE1 TRP A 3 -2.461 9.263 -10.812 1.00 0.00 N ATOM 34 CE2 TRP A 3 -2.756 8.928 -12.129 1.00 0.00 C ATOM 35 CE3 TRP A 3 -2.109 7.202 -13.711 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -3.613 9.562 -13.036 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -2.970 7.848 -14.606 1.00 0.00 C ATOM 38 CH2 TRP A 3 -3.708 8.987 -14.309 1.00 0.00 C ATOM 0 H TRP A 3 -2.227 4.812 -12.730 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.294 4.216 -10.542 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.342 6.376 -10.303 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.329 6.197 -12.046 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.145 8.334 -9.344 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.841 10.052 -10.290 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.550 6.317 -13.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.171 10.447 -12.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.067 7.431 -15.598 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.352 9.427 -15.056 1.00 0.00 H new ATOM 48 N GLY A 4 -2.338 4.022 -9.194 1.00 0.00 N ATOM 49 CA GLY A 4 -3.469 3.969 -8.283 1.00 0.00 C ATOM 50 C GLY A 4 -3.015 3.616 -6.865 1.00 0.00 C ATOM 51 O GLY A 4 -3.192 2.484 -6.417 1.00 0.00 O ATOM 0 H GLY A 4 -1.632 3.302 -9.040 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.980 4.932 -8.276 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.188 3.229 -8.633 1.00 0.00 H new ATOM 55 N CYS A 5 -2.437 4.604 -6.199 1.00 0.00 N ATOM 56 CA CYS A 5 -1.956 4.412 -4.841 1.00 0.00 C ATOM 57 C CYS A 5 -2.434 5.590 -3.991 1.00 0.00 C ATOM 58 O CYS A 5 -2.620 6.709 -4.468 1.00 0.00 O ATOM 59 CB CYS A 5 -0.435 4.256 -4.797 1.00 0.00 C ATOM 60 SG CYS A 5 0.153 2.622 -4.218 1.00 0.00 S ATOM 0 H CYS A 5 -2.291 5.541 -6.574 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.362 3.485 -4.436 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.036 4.437 -5.795 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.024 5.026 -4.145 1.00 0.00 H new HETATM 64 N B3S A 6 -2.631 5.311 -2.698 1.00 0.00 N HETATM 65 OD B3S A 6 -2.934 6.058 0.784 1.00 0.00 O HETATM 66 CG B3S A 6 -3.591 5.729 -0.442 1.00 0.00 C HETATM 67 CB B3S A 6 -2.899 6.354 -1.677 1.00 0.00 C HETATM 68 CA B3S A 6 -1.575 7.055 -1.280 1.00 0.00 C HETATM 69 C B3S A 6 -0.628 6.240 -0.393 1.00 0.00 C HETATM 70 O B3S A 6 -0.177 6.766 0.623 1.00 0.00 O HETATM 0 HG3 B3S A 6 -4.625 6.071 -0.398 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.618 4.645 -0.555 1.00 0.00 H new HETATM 0 HD B3S A 6 -3.410 5.641 1.532 1.00 0.00 H new HETATM 0 HB B3S A 6 -3.571 7.103 -2.096 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -1.043 7.328 -2.191 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -1.818 7.983 -0.762 1.00 0.00 H new HETATM 0 H B3S A 6 -2.901 4.343 -2.522 1.00 0.00 H new ATOM 77 N GLY A 7 -0.341 5.010 -0.792 1.00 0.00 N ATOM 78 CA GLY A 7 0.561 4.166 -0.025 1.00 0.00 C ATOM 79 C GLY A 7 2.018 4.425 -0.415 1.00 0.00 C ATOM 80 O GLY A 7 2.655 3.584 -1.047 1.00 0.00 O ATOM 0 H GLY A 7 -0.716 4.577 -1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.426 4.357 1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.316 3.117 -0.194 1.00 0.00 H new ATOM 84 N LYS A 8 2.504 5.593 -0.021 1.00 0.00 N ATOM 85 CA LYS A 8 3.873 5.974 -0.320 1.00 0.00 C ATOM 86 C LYS A 8 4.831 5.092 0.486 1.00 0.00 C ATOM 87 O LYS A 8 5.529 5.579 1.373 1.00 0.00 O ATOM 88 CB LYS A 8 4.076 7.472 -0.091 1.00 0.00 C ATOM 89 CG LYS A 8 3.744 8.271 -1.352 1.00 0.00 C ATOM 90 CD LYS A 8 3.065 9.595 -1.000 1.00 0.00 C ATOM 91 CE LYS A 8 1.619 9.370 -0.553 1.00 0.00 C ATOM 92 NZ LYS A 8 1.310 10.195 0.636 1.00 0.00 N ATOM 0 H LYS A 8 1.973 6.288 0.503 1.00 0.00 H new ATOM 0 HA LYS A 8 4.093 5.805 -1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.444 7.806 0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.109 7.662 0.202 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.657 8.465 -1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.091 7.684 -1.997 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.621 10.093 -0.206 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.083 10.258 -1.865 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.938 9.623 -1.365 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.463 8.316 -0.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.325 10.030 0.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.949 9.935 1.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.439 11.201 0.404 1.00 0.00 H new ATOM 101 N LEU A 9 4.831 3.812 0.148 1.00 0.00 N ATOM 102 CA LEU A 9 5.692 2.859 0.829 1.00 0.00 C ATOM 103 C LEU A 9 5.757 1.565 0.014 1.00 0.00 C ATOM 104 O LEU A 9 6.822 0.964 -0.118 1.00 0.00 O ATOM 105 CB LEU A 9 5.228 2.654 2.272 1.00 0.00 C ATOM 106 CG LEU A 9 6.194 1.901 3.187 1.00 0.00 C ATOM 107 CD1 LEU A 9 6.594 2.759 4.389 1.00 0.00 C ATOM 108 CD2 LEU A 9 5.606 0.554 3.615 1.00 0.00 C ATOM 0 H LEU A 9 4.249 3.412 -0.588 1.00 0.00 H new ATOM 0 HA LEU A 9 6.709 3.245 0.898 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.031 3.632 2.711 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.281 2.115 2.255 1.00 0.00 H new ATOM 0 HG LEU A 9 7.104 1.692 2.624 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.281 2.199 5.023 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.082 3.669 4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.704 3.021 4.961 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.313 0.039 4.265 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.672 0.719 4.153 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.414 -0.056 2.732 1.00 0.00 H new ATOM 119 N ILE A 10 4.605 1.174 -0.511 1.00 0.00 N ATOM 120 CA ILE A 10 4.518 -0.037 -1.308 1.00 0.00 C ATOM 121 C ILE A 10 3.176 -0.063 -2.043 1.00 0.00 C ATOM 122 O ILE A 10 2.121 -0.112 -1.412 1.00 0.00 O ATOM 123 CB ILE A 10 4.768 -1.271 -0.438 1.00 0.00 C ATOM 124 CG1 ILE A 10 4.054 -1.144 0.910 1.00 0.00 C ATOM 125 CG2 ILE A 10 6.265 -1.530 -0.271 1.00 0.00 C ATOM 126 CD1 ILE A 10 2.550 -1.377 0.757 1.00 0.00 C ATOM 0 H ILE A 10 3.724 1.675 -0.400 1.00 0.00 H new ATOM 0 HA ILE A 10 5.299 -0.050 -2.069 1.00 0.00 H new ATOM 0 HB ILE A 10 4.347 -2.139 -0.946 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.468 -1.866 1.614 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.232 -0.153 1.328 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.414 -2.412 0.351 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.717 -1.695 -1.249 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.733 -0.668 0.204 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.066 -1.281 1.729 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.135 -0.638 0.071 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.375 -2.378 0.362 1.00 0.00 H new ATOM 137 N CYS A 11 3.261 -0.031 -3.365 1.00 0.00 N ATOM 138 CA CYS A 11 2.066 -0.050 -4.191 1.00 0.00 C ATOM 139 C CYS A 11 1.758 -1.504 -4.557 1.00 0.00 C ATOM 140 O CYS A 11 1.097 -1.770 -5.559 1.00 0.00 O ATOM 141 CB CYS A 11 2.223 0.829 -5.434 1.00 0.00 C ATOM 142 SG CYS A 11 2.052 2.625 -5.130 1.00 0.00 S ATOM 0 H CYS A 11 4.138 0.008 -3.884 1.00 0.00 H new ATOM 0 HA CYS A 11 1.229 0.369 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.203 0.641 -5.874 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.479 0.527 -6.172 1.00 0.00 H new ATOM 146 N THR A 12 2.253 -2.407 -3.723 1.00 0.00 N ATOM 147 CA THR A 12 2.039 -3.828 -3.944 1.00 0.00 C ATOM 148 C THR A 12 2.378 -4.622 -2.682 1.00 0.00 C ATOM 149 O THR A 12 3.052 -4.114 -1.787 1.00 0.00 O ATOM 150 CB THR A 12 2.864 -4.245 -5.164 1.00 0.00 C ATOM 151 OG1 THR A 12 2.033 -5.185 -5.839 1.00 0.00 O ATOM 152 CG2 THR A 12 4.107 -5.051 -4.784 1.00 0.00 C ATOM 0 H THR A 12 2.802 -2.182 -2.893 1.00 0.00 H new ATOM 0 HA THR A 12 0.991 -4.042 -4.152 1.00 0.00 H new ATOM 0 HB THR A 12 3.165 -3.357 -5.719 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.490 -5.506 -6.644 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.656 -5.321 -5.686 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.746 -4.450 -4.137 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.806 -5.957 -4.258 1.00 0.00 H new ATOM 160 N THR A 13 1.895 -5.855 -2.650 1.00 0.00 N ATOM 161 CA THR A 13 2.138 -6.725 -1.512 1.00 0.00 C ATOM 162 C THR A 13 1.876 -8.184 -1.890 1.00 0.00 C ATOM 163 O THR A 13 2.810 -8.939 -2.155 1.00 0.00 O ATOM 164 CB THR A 13 1.275 -6.234 -0.348 1.00 0.00 C ATOM 165 OG1 THR A 13 0.088 -5.753 -0.976 1.00 0.00 O ATOM 166 CG2 THR A 13 1.862 -4.997 0.335 1.00 0.00 C ATOM 0 H THR A 13 1.336 -6.273 -3.394 1.00 0.00 H new ATOM 0 HA THR A 13 3.182 -6.686 -1.200 1.00 0.00 H new ATOM 0 HB THR A 13 1.163 -7.034 0.384 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.530 -5.417 -0.294 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.211 -4.690 1.154 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.851 -5.233 0.727 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.942 -4.186 -0.388 1.00 0.00 H new ATOM 174 N ALA A 14 0.599 -8.538 -1.901 1.00 0.00 N ATOM 175 CA ALA A 14 0.201 -9.893 -2.243 1.00 0.00 C ATOM 176 C ALA A 14 0.295 -10.082 -3.758 1.00 0.00 C ATOM 177 O ALA A 14 -0.379 -9.386 -4.517 1.00 0.00 O ATOM 178 CB ALA A 14 -1.207 -10.162 -1.707 1.00 0.00 C ATOM 0 H ALA A 14 -0.173 -7.910 -1.679 1.00 0.00 H new ATOM 0 HA ALA A 14 0.870 -10.618 -1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.506 -11.178 -1.963 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.212 -10.045 -0.623 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.907 -9.455 -2.152 1.00 0.00 H new TER 184 ALA A 14