USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 VAL N :NH3+ 169:sc= -1.93 (180deg=-2.26) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.308 0.272 -0.166 1.00 2.42 N ATOM 2 CA VAL A 1 2.076 0.268 -1.405 1.00 63.01 C ATOM 3 C VAL A 1 3.000 -0.943 -1.475 1.00 1.33 C ATOM 4 O VAL A 1 2.981 -1.696 -2.448 1.00 0.40 O ATOM 5 CB VAL A 1 2.917 1.550 -1.549 1.00 1.52 C ATOM 6 CG1 VAL A 1 3.783 1.484 -2.798 1.00 13.42 C ATOM 7 CG2 VAL A 1 2.017 2.777 -1.578 1.00 61.41 C ATOM 0 H1 VAL A 1 0.831 1.190 -0.056 1.00 2.42 H new ATOM 0 H2 VAL A 1 0.597 -0.486 -0.196 1.00 2.42 H new ATOM 0 H3 VAL A 1 1.947 0.115 0.639 1.00 2.42 H new ATOM 0 HA VAL A 1 1.357 0.221 -2.223 1.00 63.01 H new ATOM 0 HB VAL A 1 3.575 1.631 -0.684 1.00 1.52 H new ATOM 0 HG11 VAL A 1 4.370 2.399 -2.883 1.00 13.42 H new ATOM 0 HG12 VAL A 1 4.454 0.627 -2.731 1.00 13.42 H new ATOM 0 HG13 VAL A 1 3.147 1.379 -3.677 1.00 13.42 H new ATOM 0 HG21 VAL A 1 2.628 3.674 -1.680 1.00 61.41 H new ATOM 0 HG22 VAL A 1 1.332 2.706 -2.423 1.00 61.41 H new ATOM 0 HG23 VAL A 1 1.445 2.831 -0.651 1.00 61.41 H new ATOM 17 N ALA A 2 3.808 -1.124 -0.435 1.00 61.23 N ATOM 18 CA ALA A 2 4.738 -2.245 -0.377 1.00 71.21 C ATOM 19 C ALA A 2 4.467 -3.120 0.842 1.00 70.51 C ATOM 20 O ALA A 2 4.239 -4.324 0.715 1.00 3.35 O ATOM 21 CB ALA A 2 6.173 -1.740 -0.358 1.00 60.10 C ATOM 0 H ALA A 2 3.837 -0.509 0.378 1.00 61.23 H new ATOM 0 HA ALA A 2 4.591 -2.854 -1.269 1.00 71.21 H new ATOM 0 HB1 ALA A 2 6.857 -2.588 -0.315 1.00 60.10 H new ATOM 0 HB2 ALA A 2 6.368 -1.163 -1.262 1.00 60.10 H new ATOM 0 HB3 ALA A 2 6.324 -1.107 0.516 1.00 60.10 H new ATOM 27 N ARG A 3 4.494 -2.509 2.021 1.00 11.15 N ATOM 28 CA ARG A 3 4.253 -3.234 3.263 1.00 10.54 C ATOM 29 C ARG A 3 3.053 -2.655 4.007 1.00 54.44 C ATOM 30 O ARG A 3 1.977 -3.251 4.029 1.00 11.03 O ATOM 31 CB ARG A 3 5.493 -3.182 4.158 1.00 62.25 C ATOM 32 CG ARG A 3 6.596 -4.135 3.725 1.00 34.11 C ATOM 33 CD ARG A 3 7.974 -3.560 4.013 1.00 34.12 C ATOM 34 NE ARG A 3 8.747 -4.415 4.910 1.00 52.10 N ATOM 35 CZ ARG A 3 10.052 -4.275 5.114 1.00 31.55 C ATOM 36 NH1 ARG A 3 10.726 -3.320 4.490 1.00 52.15 N ATOM 37 NH2 ARG A 3 10.686 -5.093 5.946 1.00 55.30 N ATOM 0 H ARG A 3 4.680 -1.514 2.143 1.00 11.15 H new ATOM 0 HA ARG A 3 4.037 -4.272 3.011 1.00 10.54 H new ATOM 0 HB2 ARG A 3 5.885 -2.165 4.164 1.00 62.25 H new ATOM 0 HB3 ARG A 3 5.202 -3.417 5.182 1.00 62.25 H new ATOM 0 HG2 ARG A 3 6.481 -5.086 4.245 1.00 34.11 H new ATOM 0 HG3 ARG A 3 6.502 -4.341 2.659 1.00 34.11 H new ATOM 0 HD2 ARG A 3 8.517 -3.433 3.076 1.00 34.12 H new ATOM 0 HD3 ARG A 3 7.868 -2.570 4.457 1.00 34.12 H new ATOM 0 HE ARG A 3 8.258 -5.160 5.407 1.00 52.10 H new ATOM 0 HH11 ARG A 3 10.243 -2.689 3.850 1.00 52.15 H new ATOM 0 HH12 ARG A 3 11.728 -3.216 4.649 1.00 52.15 H new ATOM 0 HH21 ARG A 3 10.171 -5.829 6.429 1.00 55.30 H new ATOM 0 HH22 ARG A 3 11.688 -4.985 6.102 1.00 55.30 H new ATOM 51 N GLY A 4 3.246 -1.488 4.615 1.00 52.14 N ATOM 52 CA GLY A 4 2.171 -0.848 5.351 1.00 62.21 C ATOM 53 C GLY A 4 1.789 0.497 4.767 1.00 52.23 C ATOM 54 O GLY A 4 0.919 1.188 5.298 1.00 23.54 O ATOM 0 H GLY A 4 4.127 -0.975 4.611 1.00 52.14 H new ATOM 0 HA2 GLY A 4 1.298 -1.501 5.354 1.00 62.21 H new ATOM 0 HA3 GLY A 4 2.474 -0.717 6.390 1.00 62.21 H new ATOM 58 N TRP A 5 2.440 0.871 3.672 1.00 44.43 N ATOM 59 CA TRP A 5 2.165 2.145 3.016 1.00 74.30 C ATOM 60 C TRP A 5 0.673 2.306 2.746 1.00 13.32 C ATOM 61 O TRP A 5 0.169 1.873 1.711 1.00 60.21 O ATOM 62 CB TRP A 5 2.946 2.247 1.705 1.00 25.23 C ATOM 63 CG TRP A 5 3.725 3.521 1.576 1.00 53.14 C ATOM 64 CD1 TRP A 5 4.916 3.692 0.930 1.00 23.44 C ATOM 65 CD2 TRP A 5 3.366 4.802 2.106 1.00 64.20 C ATOM 66 NE1 TRP A 5 5.320 5.001 1.028 1.00 43.41 N ATOM 67 CE2 TRP A 5 4.387 5.703 1.743 1.00 15.03 C ATOM 68 CE3 TRP A 5 2.282 5.275 2.850 1.00 45.41 C ATOM 69 CZ2 TRP A 5 4.353 7.048 2.101 1.00 12.13 C ATOM 70 CZ3 TRP A 5 2.251 6.611 3.205 1.00 73.43 C ATOM 71 CH2 TRP A 5 3.280 7.485 2.830 1.00 72.42 C ATOM 0 H TRP A 5 3.162 0.311 3.219 1.00 44.43 H new ATOM 0 HA TRP A 5 2.484 2.945 3.684 1.00 74.30 H new ATOM 0 HB2 TRP A 5 3.630 1.402 1.631 1.00 25.23 H new ATOM 0 HB3 TRP A 5 2.251 2.168 0.869 1.00 25.23 H new ATOM 0 HD1 TRP A 5 5.460 2.913 0.417 1.00 23.44 H new ATOM 0 HE1 TRP A 5 6.177 5.388 0.632 1.00 43.41 H new ATOM 0 HE3 TRP A 5 1.483 4.609 3.142 1.00 45.41 H new ATOM 0 HZ2 TRP A 5 5.146 7.723 1.814 1.00 12.13 H new ATOM 0 HZ3 TRP A 5 1.419 6.988 3.782 1.00 73.43 H new ATOM 0 HH2 TRP A 5 3.225 8.523 3.122 1.00 72.42 H new ATOM 82 N GLY A 6 -0.030 2.933 3.685 1.00 42.40 N ATOM 83 CA GLY A 6 -1.458 3.141 3.529 1.00 64.34 C ATOM 84 C GLY A 6 -1.785 4.500 2.944 1.00 54.24 C ATOM 85 O GLY A 6 -2.052 4.621 1.748 1.00 60.22 O ATOM 0 H GLY A 6 0.364 3.301 4.551 1.00 42.40 H new ATOM 0 HA2 GLY A 6 -1.867 2.363 2.884 1.00 64.34 H new ATOM 0 HA3 GLY A 6 -1.945 3.040 4.499 1.00 64.34 H new ATOM 89 N ARG A 7 -1.768 5.526 3.788 1.00 5.03 N ATOM 90 CA ARG A 7 -2.068 6.883 3.349 1.00 51.25 C ATOM 91 C ARG A 7 -0.848 7.787 3.501 1.00 31.21 C ATOM 92 O ARG A 7 -0.147 8.072 2.530 1.00 73.33 O ATOM 93 CB ARG A 7 -3.241 7.453 4.148 1.00 53.01 C ATOM 94 CG ARG A 7 -4.581 6.828 3.794 1.00 64.34 C ATOM 95 CD ARG A 7 -5.574 6.953 4.938 1.00 11.20 C ATOM 96 NE ARG A 7 -5.409 5.890 5.925 1.00 33.51 N ATOM 97 CZ ARG A 7 -6.070 5.847 7.077 1.00 70.23 C ATOM 98 NH1 ARG A 7 -6.936 6.803 7.384 1.00 62.20 N ATOM 99 NH2 ARG A 7 -5.866 4.846 7.923 1.00 23.25 N ATOM 0 H ARG A 7 -1.549 5.443 4.781 1.00 5.03 H new ATOM 0 HA ARG A 7 -2.340 6.844 2.294 1.00 51.25 H new ATOM 0 HB2 ARG A 7 -3.051 7.306 5.211 1.00 53.01 H new ATOM 0 HB3 ARG A 7 -3.296 8.529 3.980 1.00 53.01 H new ATOM 0 HG2 ARG A 7 -4.986 7.312 2.905 1.00 64.34 H new ATOM 0 HG3 ARG A 7 -4.439 5.776 3.547 1.00 64.34 H new ATOM 0 HD2 ARG A 7 -5.448 7.921 5.423 1.00 11.20 H new ATOM 0 HD3 ARG A 7 -6.589 6.925 4.542 1.00 11.20 H new ATOM 0 HE ARG A 7 -4.750 5.139 5.719 1.00 33.51 H new ATOM 0 HH11 ARG A 7 -7.096 7.574 6.735 1.00 62.20 H new ATOM 0 HH12 ARG A 7 -7.442 6.768 8.269 1.00 62.20 H new ATOM 0 HH21 ARG A 7 -5.201 4.108 7.690 1.00 23.25 H new ATOM 0 HH22 ARG A 7 -6.374 4.814 8.807 1.00 23.25 H new ATOM 113 N LYS A 8 -0.600 8.235 4.727 1.00 52.41 N ATOM 114 CA LYS A 8 0.535 9.106 5.009 1.00 51.24 C ATOM 115 C LYS A 8 1.381 8.546 6.147 1.00 23.21 C ATOM 116 O LYS A 8 1.976 9.299 6.920 1.00 70.54 O ATOM 117 CB LYS A 8 0.049 10.513 5.365 1.00 72.12 C ATOM 118 CG LYS A 8 -0.769 10.568 6.643 1.00 13.14 C ATOM 119 CD LYS A 8 -2.220 10.191 6.394 1.00 22.31 C ATOM 120 CE LYS A 8 -3.157 10.925 7.341 1.00 74.44 C ATOM 121 NZ LYS A 8 -3.930 9.983 8.197 1.00 21.31 N ATOM 0 H LYS A 8 -1.170 8.009 5.542 1.00 52.41 H new ATOM 0 HA LYS A 8 1.152 9.158 4.112 1.00 51.24 H new ATOM 0 HB2 LYS A 8 0.912 11.171 5.467 1.00 72.12 H new ATOM 0 HB3 LYS A 8 -0.552 10.900 4.542 1.00 72.12 H new ATOM 0 HG2 LYS A 8 -0.338 9.892 7.381 1.00 13.14 H new ATOM 0 HG3 LYS A 8 -0.720 11.572 7.064 1.00 13.14 H new ATOM 0 HD2 LYS A 8 -2.486 10.425 5.363 1.00 22.31 H new ATOM 0 HD3 LYS A 8 -2.344 9.115 6.519 1.00 22.31 H new ATOM 0 HE2 LYS A 8 -2.579 11.599 7.973 1.00 74.44 H new ATOM 0 HE3 LYS A 8 -3.847 11.541 6.764 1.00 74.44 H new ATOM 0 HZ1 LYS A 8 -4.557 10.522 8.828 1.00 21.31 H new ATOM 0 HZ2 LYS A 8 -4.501 9.356 7.595 1.00 21.31 H new ATOM 0 HZ3 LYS A 8 -3.273 9.412 8.766 1.00 21.31 H new ATOM 135 N CYS A 9 1.432 7.222 6.244 1.00 0.11 N ATOM 136 CA CYS A 9 2.207 6.561 7.288 1.00 12.14 C ATOM 137 C CYS A 9 3.259 5.638 6.683 1.00 61.01 C ATOM 138 O CYS A 9 3.117 4.415 6.675 1.00 50.12 O ATOM 139 CB CYS A 9 1.283 5.765 8.211 1.00 12.13 C ATOM 140 SG CYS A 9 0.035 6.769 9.051 1.00 24.35 S ATOM 0 H CYS A 9 0.946 6.585 5.613 1.00 0.11 H new ATOM 0 HA CYS A 9 2.716 7.330 7.870 1.00 12.14 H new ATOM 0 HB2 CYS A 9 0.781 4.994 7.627 1.00 12.13 H new ATOM 0 HB3 CYS A 9 1.888 5.254 8.960 1.00 12.13 H new ATOM 0 HG CYS A 9 -0.699 6.007 9.806 1.00 24.35 H new ATOM 146 N PRO A 10 4.341 6.235 6.162 1.00 40.34 N ATOM 147 CA PRO A 10 5.438 5.486 5.543 1.00 62.52 C ATOM 148 C PRO A 10 6.247 4.693 6.564 1.00 31.10 C ATOM 149 O PRO A 10 6.640 5.221 7.605 1.00 33.02 O ATOM 150 CB PRO A 10 6.302 6.579 4.909 1.00 31.11 C ATOM 151 CG PRO A 10 6.015 7.801 5.711 1.00 13.02 C ATOM 152 CD PRO A 10 4.577 7.689 6.137 1.00 72.34 C ATOM 0 HA PRO A 10 5.074 4.745 4.831 1.00 62.52 H new ATOM 0 HB2 PRO A 10 7.360 6.320 4.948 1.00 31.11 H new ATOM 0 HB3 PRO A 10 6.048 6.726 3.859 1.00 31.11 H new ATOM 0 HG2 PRO A 10 6.675 7.863 6.577 1.00 13.02 H new ATOM 0 HG3 PRO A 10 6.178 8.703 5.120 1.00 13.02 H new ATOM 0 HD2 PRO A 10 4.411 8.140 7.115 1.00 72.34 H new ATOM 0 HD3 PRO A 10 3.910 8.192 5.437 1.00 72.34 H new ATOM 160 N LEU A 11 6.493 3.423 6.260 1.00 41.40 N ATOM 161 CA LEU A 11 7.256 2.557 7.152 1.00 43.22 C ATOM 162 C LEU A 11 8.504 2.023 6.456 1.00 41.11 C ATOM 163 O LEU A 11 9.000 0.946 6.788 1.00 52.03 O ATOM 164 CB LEU A 11 6.388 1.393 7.631 1.00 74.34 C ATOM 165 CG LEU A 11 5.511 0.728 6.568 1.00 11.35 C ATOM 166 CD1 LEU A 11 5.178 -0.701 6.969 1.00 42.35 C ATOM 167 CD2 LEU A 11 4.238 1.533 6.348 1.00 30.43 C ATOM 0 H LEU A 11 6.175 2.970 5.403 1.00 41.40 H new ATOM 0 HA LEU A 11 7.567 3.148 8.013 1.00 43.22 H new ATOM 0 HB2 LEU A 11 7.040 0.634 8.063 1.00 74.34 H new ATOM 0 HB3 LEU A 11 5.743 1.753 8.433 1.00 74.34 H new ATOM 0 HG LEU A 11 6.066 0.700 5.630 1.00 11.35 H new ATOM 0 HD11 LEU A 11 4.554 -1.158 6.201 1.00 42.35 H new ATOM 0 HD12 LEU A 11 6.100 -1.273 7.076 1.00 42.35 H new ATOM 0 HD13 LEU A 11 4.642 -0.697 7.918 1.00 42.35 H new ATOM 0 HD21 LEU A 11 3.626 1.046 5.589 1.00 30.43 H new ATOM 0 HD22 LEU A 11 3.679 1.592 7.282 1.00 30.43 H new ATOM 0 HD23 LEU A 11 4.496 2.538 6.015 1.00 30.43 H new ATOM 179 N PHE A 12 9.009 2.784 5.490 1.00 15.35 N ATOM 180 CA PHE A 12 10.200 2.388 4.748 1.00 13.43 C ATOM 181 C PHE A 12 11.279 3.464 4.838 1.00 73.41 C ATOM 182 O PHE A 12 12.124 3.586 3.952 1.00 31.33 O ATOM 183 CB PHE A 12 9.849 2.123 3.283 1.00 54.12 C ATOM 184 CG PHE A 12 8.453 1.604 3.085 1.00 10.52 C ATOM 185 CD1 PHE A 12 8.237 0.305 2.654 1.00 11.54 C ATOM 186 CD2 PHE A 12 7.357 2.416 3.330 1.00 40.33 C ATOM 187 CE1 PHE A 12 6.954 -0.175 2.472 1.00 72.12 C ATOM 188 CE2 PHE A 12 6.072 1.941 3.149 1.00 12.24 C ATOM 189 CZ PHE A 12 5.870 0.644 2.719 1.00 51.43 C ATOM 0 H PHE A 12 8.612 3.678 5.203 1.00 15.35 H new ATOM 0 HA PHE A 12 10.587 1.471 5.193 1.00 13.43 H new ATOM 0 HB2 PHE A 12 9.968 3.046 2.716 1.00 54.12 H new ATOM 0 HB3 PHE A 12 10.557 1.403 2.873 1.00 54.12 H new ATOM 0 HD1 PHE A 12 9.081 -0.340 2.458 1.00 11.54 H new ATOM 0 HD2 PHE A 12 7.509 3.431 3.666 1.00 40.33 H new ATOM 0 HE1 PHE A 12 6.799 -1.190 2.137 1.00 72.12 H new ATOM 0 HE2 PHE A 12 5.226 2.584 3.344 1.00 12.24 H new ATOM 0 HZ PHE A 12 4.866 0.271 2.576 1.00 51.43 H new ATOM 199 N GLY A 13 11.242 4.242 5.915 1.00 2.12 N ATOM 200 CA GLY A 13 12.221 5.298 6.101 1.00 32.52 C ATOM 201 C GLY A 13 13.287 4.928 7.114 1.00 73.14 C ATOM 202 O GLY A 13 13.791 5.788 7.836 1.00 72.31 O ATOM 0 H GLY A 13 10.552 4.160 6.662 1.00 2.12 H new ATOM 0 HA2 GLY A 13 12.695 5.523 5.145 1.00 32.52 H new ATOM 0 HA3 GLY A 13 11.714 6.206 6.427 1.00 32.52 H new TER 206 GLY A 13