USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 97 hydrogens (0 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 Single : A 1 MET CE :methyl -160:sc= -0.131 (180deg=-0.691) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -20:sc= 0.713 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.571 F(o=-4.3!,f=-0.57) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 8.218 0.152 -8.013 1.00 0.00 N ATOM 8 CA MET A 1 9.452 0.625 -7.398 1.00 0.00 C ATOM 9 C MET A 1 9.276 0.805 -5.894 1.00 0.00 C ATOM 10 O MET A 1 8.290 1.386 -5.439 1.00 0.00 O ATOM 11 CB MET A 1 9.890 1.945 -8.036 1.00 0.00 C ATOM 12 CG MET A 1 11.190 2.494 -7.469 1.00 0.00 C ATOM 13 SD MET A 1 11.685 4.048 -8.240 1.00 0.00 S ATOM 14 CE MET A 1 11.914 3.528 -9.938 1.00 0.00 C ATOM 0 H1 MET A 1 8.362 0.037 -9.037 1.00 0.00 H new ATOM 0 H2 MET A 1 7.951 -0.762 -7.596 1.00 0.00 H new ATOM 0 H3 MET A 1 7.460 0.844 -7.846 1.00 0.00 H new ATOM 0 HA MET A 1 10.225 -0.125 -7.567 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.005 1.799 -9.110 1.00 0.00 H new ATOM 0 HB3 MET A 1 9.102 2.685 -7.897 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.078 2.645 -6.395 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.981 1.757 -7.606 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.543 4.250 -10.458 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.393 2.549 -9.957 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.945 3.468 -10.434 1.00 0.00 H new ATOM 24 N ASP A 2 10.239 0.304 -5.126 1.00 0.00 N ATOM 25 CA ASP A 2 10.194 0.408 -3.672 1.00 0.00 C ATOM 26 C ASP A 2 11.603 0.481 -3.101 1.00 0.00 C ATOM 27 O ASP A 2 12.484 -0.275 -3.513 1.00 0.00 O ATOM 28 CB ASP A 2 9.449 -0.786 -3.072 1.00 0.00 C ATOM 29 CG ASP A 2 8.001 -0.850 -3.519 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.726 -1.492 -4.554 1.00 0.00 O ATOM 31 OD2 ASP A 2 7.142 -0.260 -2.831 1.00 0.00 O ATOM 0 H ASP A 2 11.061 -0.179 -5.488 1.00 0.00 H new ATOM 0 HA ASP A 2 9.660 1.322 -3.411 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.956 -1.708 -3.358 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.488 -0.726 -1.984 1.00 0.00 H new ATOM 36 N TRP A 3 11.814 1.393 -2.153 1.00 0.00 N ATOM 37 CA TRP A 3 13.125 1.564 -1.535 1.00 0.00 C ATOM 38 C TRP A 3 14.154 1.978 -2.575 1.00 0.00 C ATOM 39 O TRP A 3 13.909 1.879 -3.779 1.00 0.00 O ATOM 40 CB TRP A 3 13.577 0.260 -0.867 1.00 0.00 C ATOM 41 CG TRP A 3 14.935 0.336 -0.225 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.036 -0.422 -0.503 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.324 1.229 0.804 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.084 -0.047 0.304 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.667 0.972 1.118 1.00 0.00 C ATOM 46 CE3 TRP A 3 14.650 2.221 1.484 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.350 1.686 2.099 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.317 2.938 2.460 1.00 0.00 C ATOM 49 CH2 TRP A 3 16.658 2.667 2.760 1.00 0.00 C ATOM 0 H TRP A 3 11.095 2.023 -1.798 1.00 0.00 H new ATOM 0 HA TRP A 3 13.043 2.346 -0.780 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.845 -0.020 -0.110 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.584 -0.534 -1.613 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.078 -1.203 -1.248 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.017 -0.459 0.297 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.616 2.435 1.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.384 1.475 2.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 14.797 3.717 2.998 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.156 3.242 3.527 1.00 0.00 H new ATOM 60 N GLY A 4 15.298 2.455 -2.108 1.00 0.00 N ATOM 61 CA GLY A 4 16.354 2.839 -3.013 1.00 0.00 C ATOM 62 C GLY A 4 16.639 1.730 -4.012 1.00 0.00 C ATOM 63 O GLY A 4 17.030 1.985 -5.151 1.00 0.00 O ATOM 0 H GLY A 4 15.511 2.582 -1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.072 3.748 -3.543 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.258 3.067 -2.448 1.00 0.00 H new ATOM 67 N THR A 5 16.417 0.496 -3.562 1.00 0.00 N ATOM 68 CA THR A 5 16.613 -0.704 -4.373 1.00 0.00 C ATOM 69 C THR A 5 16.050 -1.914 -3.630 1.00 0.00 C ATOM 70 O THR A 5 16.791 -2.675 -3.006 1.00 0.00 O ATOM 71 CB THR A 5 18.103 -0.956 -4.693 1.00 0.00 C ATOM 72 OG1 THR A 5 18.669 0.176 -5.361 1.00 0.00 O ATOM 73 CG2 THR A 5 18.268 -2.191 -5.567 1.00 0.00 C ATOM 0 H THR A 5 16.093 0.300 -2.615 1.00 0.00 H new ATOM 0 HA THR A 5 16.090 -0.552 -5.317 1.00 0.00 H new ATOM 0 HB THR A 5 18.624 -1.117 -3.749 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.952 0.714 -5.757 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.326 -2.348 -5.779 1.00 0.00 H new ATOM 0 HG22 THR A 5 17.869 -3.061 -5.046 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.728 -2.049 -6.503 1.00 0.00 H new ATOM 81 N LEU A 6 14.731 -2.075 -3.688 1.00 0.00 N ATOM 82 CA LEU A 6 14.054 -3.167 -2.994 1.00 0.00 C ATOM 83 C LEU A 6 12.654 -3.365 -3.554 1.00 0.00 C ATOM 84 O LEU A 6 12.297 -2.782 -4.578 1.00 0.00 O ATOM 85 CB LEU A 6 13.951 -2.810 -1.515 1.00 0.00 C ATOM 86 CG LEU A 6 13.776 -3.960 -0.531 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.912 -3.951 0.480 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.440 -3.834 0.182 1.00 0.00 C ATOM 0 H LEU A 6 14.107 -1.460 -4.211 1.00 0.00 H new ATOM 0 HA LEU A 6 14.621 -4.088 -3.131 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.851 -2.261 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.110 -2.128 -1.390 1.00 0.00 H new ATOM 0 HG LEU A 6 13.795 -4.903 -1.077 1.00 0.00 H new ATOM 0 HD11 LEU A 6 14.782 -4.775 1.181 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.863 -4.064 -0.040 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.907 -3.007 1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.323 -4.660 0.884 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.405 -2.889 0.724 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.633 -3.862 -0.550 1.00 0.00 H new ATOM 100 N GLN A 7 11.863 -4.186 -2.876 1.00 0.00 N ATOM 101 CA GLN A 7 10.495 -4.425 -3.293 1.00 0.00 C ATOM 102 C GLN A 7 9.587 -4.649 -2.092 1.00 0.00 C ATOM 103 O GLN A 7 8.544 -4.004 -1.973 1.00 0.00 O ATOM 104 CB GLN A 7 10.408 -5.608 -4.259 1.00 0.00 C ATOM 105 CG GLN A 7 10.805 -5.262 -5.686 1.00 0.00 C ATOM 106 CD GLN A 7 9.712 -4.534 -6.453 1.00 0.00 C ATOM 107 OE1 GLN A 7 8.891 -3.759 -5.748 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 9.608 -4.666 -7.671 1.00 0.00 N flip ATOM 0 H GLN A 7 12.147 -4.694 -2.038 1.00 0.00 H new ATOM 0 HA GLN A 7 10.153 -3.533 -3.818 1.00 0.00 H new ATOM 0 HB2 GLN A 7 11.051 -6.410 -3.897 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.388 -5.992 -4.258 1.00 0.00 H new ATOM 0 HG2 GLN A 7 11.701 -4.642 -5.667 1.00 0.00 H new ATOM 0 HG3 GLN A 7 11.063 -6.178 -6.217 1.00 0.00 H new ATOM 0 HE21 GLN A 7 10.257 -5.269 -8.176 1.00 0.00 H new ATOM 0 HE22 GLN A 7 8.873 -4.172 -8.177 1.00 0.00 H new ATOM 117 N THR A 8 9.971 -5.565 -1.207 1.00 0.00 N ATOM 118 CA THR A 8 9.172 -5.828 -0.017 1.00 0.00 C ATOM 119 C THR A 8 9.124 -4.587 0.850 1.00 0.00 C ATOM 120 O THR A 8 9.948 -4.389 1.743 1.00 0.00 O ATOM 121 CB THR A 8 9.702 -7.027 0.795 1.00 0.00 C ATOM 122 OG1 THR A 8 9.067 -7.069 2.079 1.00 0.00 O ATOM 123 CG2 THR A 8 11.211 -6.949 0.970 1.00 0.00 C ATOM 0 H THR A 8 10.817 -6.129 -1.290 1.00 0.00 H new ATOM 0 HA THR A 8 8.166 -6.088 -0.347 1.00 0.00 H new ATOM 0 HB THR A 8 9.468 -7.938 0.243 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.408 -7.834 2.588 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.555 -7.808 1.546 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.691 -6.952 -0.008 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.469 -6.031 1.498 1.00 0.00 H new ATOM 131 N ILE A 9 8.137 -3.756 0.566 1.00 0.00 N ATOM 132 CA ILE A 9 7.968 -2.495 1.254 1.00 0.00 C ATOM 133 C ILE A 9 6.499 -2.092 1.292 1.00 0.00 C ATOM 134 O ILE A 9 5.911 -1.930 2.362 1.00 0.00 O ATOM 135 CB ILE A 9 8.817 -1.435 0.525 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.209 -1.340 1.158 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.138 -0.075 0.493 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.204 -0.815 2.579 1.00 0.00 C ATOM 0 H ILE A 9 7.432 -3.939 -0.148 1.00 0.00 H new ATOM 0 HA ILE A 9 8.300 -2.585 2.288 1.00 0.00 H new ATOM 0 HB ILE A 9 8.923 -1.757 -0.511 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.670 -2.328 1.148 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.833 -0.691 0.544 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.775 0.638 -0.031 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.183 -0.157 -0.026 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.969 0.271 1.513 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.226 -0.777 2.957 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.774 0.186 2.595 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.609 -1.476 3.209 1.00 0.00 H new ATOM 150 N LEU A 10 5.917 -1.946 0.114 1.00 0.00 N ATOM 151 CA LEU A 10 4.515 -1.572 -0.022 1.00 0.00 C ATOM 152 C LEU A 10 3.913 -2.192 -1.279 1.00 0.00 C ATOM 153 O LEU A 10 4.620 -2.464 -2.249 1.00 0.00 O ATOM 154 CB LEU A 10 4.361 -0.045 -0.074 1.00 0.00 C ATOM 155 CG LEU A 10 4.099 0.661 1.268 1.00 0.00 C ATOM 156 CD1 LEU A 10 3.271 -0.214 2.197 1.00 0.00 C ATOM 157 CD2 LEU A 10 5.406 1.054 1.935 1.00 0.00 C ATOM 0 H LEU A 10 6.399 -2.082 -0.774 1.00 0.00 H new ATOM 0 HA LEU A 10 3.982 -1.950 0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.267 0.375 -0.510 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.541 0.193 -0.751 1.00 0.00 H new ATOM 0 HG LEU A 10 3.530 1.567 1.060 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.102 0.311 3.137 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.312 -0.437 1.729 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.804 -1.144 2.392 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.196 1.551 2.882 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.004 0.161 2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.958 1.732 1.284 1.00 0.00 H new ATOM 169 N GLY A 11 2.601 -2.411 -1.254 1.00 0.00 N ATOM 170 CA GLY A 11 1.926 -2.994 -2.397 1.00 0.00 C ATOM 171 C GLY A 11 0.468 -2.587 -2.481 1.00 0.00 C ATOM 172 O GLY A 11 -0.333 -3.252 -3.138 1.00 0.00 O ATOM 0 H GLY A 11 1.995 -2.195 -0.462 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.438 -2.691 -3.310 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.994 -4.080 -2.339 1.00 0.00 H new ATOM 176 N ARG A 12 0.127 -1.489 -1.814 1.00 0.00 N ATOM 177 CA ARG A 12 -1.242 -0.983 -1.809 1.00 0.00 C ATOM 178 C ARG A 12 -2.215 -2.034 -1.279 1.00 0.00 C ATOM 179 O ARG A 12 -3.416 -1.969 -1.542 1.00 0.00 O ATOM 180 CB ARG A 12 -1.654 -0.552 -3.218 1.00 0.00 C ATOM 181 CG ARG A 12 -0.780 0.550 -3.797 1.00 0.00 C ATOM 182 CD ARG A 12 -1.185 0.892 -5.222 1.00 0.00 C ATOM 183 NE ARG A 12 -1.060 -0.255 -6.117 1.00 0.00 N ATOM 184 CZ ARG A 12 -1.129 -0.169 -7.442 1.00 0.00 C ATOM 185 NH1 ARG A 12 -1.320 1.007 -8.025 1.00 0.00 N ATOM 186 NH2 ARG A 12 -1.004 -1.259 -8.186 1.00 0.00 N ATOM 0 H ARG A 12 0.783 -0.930 -1.268 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.278 -0.118 -1.146 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.618 -1.418 -3.879 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.689 -0.210 -3.196 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.854 1.441 -3.173 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.263 0.235 -3.780 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.215 1.248 -5.230 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.563 1.708 -5.590 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.911 -1.175 -5.702 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.414 1.849 -7.457 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.372 1.070 -9.042 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.855 -2.165 -7.742 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.057 -1.192 -9.202 1.00 0.00 H new