USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -139:sc= 0.763 (180deg=0.0937) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 13.064 15.463 0.736 1.00 0.00 N ATOM 10 CA CYS A 2 14.394 15.899 1.235 1.00 0.00 C ATOM 11 C CYS A 2 15.051 14.844 2.194 1.00 0.00 C ATOM 12 O CYS A 2 15.045 14.989 3.424 1.00 0.00 O ATOM 13 CB CYS A 2 14.153 17.283 1.880 1.00 0.00 C ATOM 14 SG CYS A 2 15.723 18.118 2.166 1.00 0.00 S ATOM 0 HA CYS A 2 15.127 15.980 0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.523 17.890 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.619 17.165 2.823 1.00 0.00 H new ATOM 19 N CYS A 3 15.604 13.758 1.626 1.00 0.00 N ATOM 20 CA CYS A 3 16.060 12.591 2.423 1.00 0.00 C ATOM 21 C CYS A 3 17.454 12.747 3.128 1.00 0.00 C ATOM 22 O CYS A 3 18.368 13.433 2.661 1.00 0.00 O ATOM 23 CB CYS A 3 16.093 11.368 1.480 1.00 0.00 C ATOM 24 SG CYS A 3 14.573 11.105 0.555 1.00 0.00 S ATOM 0 H CYS A 3 15.748 13.658 0.621 1.00 0.00 H new ATOM 0 HA CYS A 3 15.352 12.481 3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.916 11.489 0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.305 10.476 2.069 1.00 0.00 H new ATOM 29 N SER A 4 17.641 12.009 4.232 1.00 0.00 N ATOM 30 CA SER A 4 18.979 11.436 4.577 1.00 0.00 C ATOM 31 C SER A 4 19.375 10.162 3.749 1.00 0.00 C ATOM 32 O SER A 4 20.557 9.995 3.445 1.00 0.00 O ATOM 33 CB SER A 4 19.018 11.128 6.088 1.00 0.00 C ATOM 34 OG SER A 4 18.931 12.325 6.867 1.00 0.00 O ATOM 0 H SER A 4 16.903 11.789 4.901 1.00 0.00 H new ATOM 0 HA SER A 4 19.720 12.190 4.311 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.194 10.463 6.347 1.00 0.00 H new ATOM 0 HB3 SER A 4 19.941 10.601 6.330 1.00 0.00 H new ATOM 0 HG SER A 4 18.956 12.098 7.820 1.00 0.00 H new ATOM 40 N ASP A 5 18.416 9.290 3.359 1.00 0.00 N ATOM 41 CA ASP A 5 18.634 8.187 2.379 1.00 0.00 C ATOM 42 C ASP A 5 19.305 8.638 1.039 1.00 0.00 C ATOM 43 O ASP A 5 18.724 9.388 0.252 1.00 0.00 O ATOM 44 CB ASP A 5 17.260 7.489 2.187 1.00 0.00 C ATOM 45 CG ASP A 5 17.238 6.329 1.197 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.617 5.191 1.455 1.00 0.00 O ATOM 47 OD2 ASP A 5 16.783 6.724 -0.023 1.00 0.00 O ATOM 0 H ASP A 5 17.461 9.328 3.715 1.00 0.00 H new ATOM 0 HA ASP A 5 19.367 7.483 2.772 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.922 7.122 3.156 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.537 8.236 1.859 1.00 0.00 H new ATOM 53 N LYS A 6 20.537 8.172 0.812 1.00 0.00 N ATOM 54 CA LYS A 6 21.552 8.901 -0.006 1.00 0.00 C ATOM 55 C LYS A 6 21.274 9.131 -1.531 1.00 0.00 C ATOM 56 O LYS A 6 21.881 10.022 -2.134 1.00 0.00 O ATOM 57 CB LYS A 6 22.926 8.221 0.263 1.00 0.00 C ATOM 58 CG LYS A 6 23.448 8.244 1.724 1.00 0.00 C ATOM 59 CD LYS A 6 23.901 9.632 2.220 1.00 0.00 C ATOM 60 CE LYS A 6 24.358 9.698 3.683 1.00 0.00 C ATOM 61 NZ LYS A 6 23.227 9.523 4.614 1.00 0.00 N ATOM 0 H LYS A 6 20.873 7.283 1.182 1.00 0.00 H new ATOM 0 HA LYS A 6 21.518 9.937 0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.858 7.181 -0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.672 8.701 -0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.662 7.876 2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.285 7.551 1.808 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.719 9.975 1.587 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.078 10.333 2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.104 8.925 3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.840 10.657 3.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.326 10.187 5.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.334 9.711 4.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.223 8.548 4.976 1.00 0.00 H new ATOM 74 N ARG A 7 20.324 8.398 -2.134 1.00 0.00 N ATOM 75 CA ARG A 7 19.674 8.818 -3.404 1.00 0.00 C ATOM 76 C ARG A 7 18.105 8.711 -3.420 1.00 0.00 C ATOM 77 O ARG A 7 17.480 8.250 -4.375 1.00 0.00 O ATOM 78 CB ARG A 7 20.415 8.102 -4.562 1.00 0.00 C ATOM 79 CG ARG A 7 20.205 8.725 -5.963 1.00 0.00 C ATOM 80 CD ARG A 7 20.743 10.164 -6.135 1.00 0.00 C ATOM 81 NE ARG A 7 19.664 11.184 -5.979 1.00 0.00 N ATOM 82 CZ ARG A 7 19.668 12.222 -5.143 1.00 0.00 C ATOM 83 NH1 ARG A 7 20.626 12.497 -4.310 1.00 0.00 N ATOM 84 NH2 ARG A 7 18.661 13.020 -5.185 1.00 0.00 N ATOM 0 H ARG A 7 19.983 7.509 -1.768 1.00 0.00 H new ATOM 0 HA ARG A 7 19.783 9.895 -3.532 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.482 8.096 -4.341 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.090 7.062 -4.592 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.685 8.085 -6.703 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.138 8.725 -6.186 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.526 10.349 -5.400 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.199 10.266 -7.120 1.00 0.00 H new ATOM 0 HE ARG A 7 18.841 11.076 -6.572 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.450 11.898 -4.265 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.554 13.312 -3.701 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.899 12.846 -5.841 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.624 13.827 -4.562 1.00 0.00 H new ATOM 97 N CYS A 8 17.414 9.292 -2.435 1.00 0.00 N ATOM 98 CA CYS A 8 16.608 10.520 -2.714 1.00 0.00 C ATOM 99 C CYS A 8 17.115 11.846 -2.028 1.00 0.00 C ATOM 100 O CYS A 8 16.361 12.815 -1.885 1.00 0.00 O ATOM 101 CB CYS A 8 15.140 10.168 -2.395 1.00 0.00 C ATOM 102 SG CYS A 8 14.867 9.575 -0.709 1.00 0.00 S ATOM 0 H CYS A 8 17.384 8.962 -1.470 1.00 0.00 H new ATOM 0 HA CYS A 8 16.723 10.784 -3.765 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.522 11.051 -2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.801 9.405 -3.096 1.00 0.00 H new ATOM 107 N ALA A 9 18.401 11.934 -1.635 1.00 0.00 N ATOM 108 CA ALA A 9 18.895 12.979 -0.714 1.00 0.00 C ATOM 109 C ALA A 9 19.200 14.360 -1.370 1.00 0.00 C ATOM 110 O ALA A 9 20.324 14.677 -1.774 1.00 0.00 O ATOM 111 CB ALA A 9 20.092 12.359 0.025 1.00 0.00 C ATOM 0 H ALA A 9 19.125 11.286 -1.945 1.00 0.00 H new ATOM 0 HA ALA A 9 18.104 13.257 -0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.504 13.086 0.725 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.764 11.475 0.572 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.858 12.076 -0.697 1.00 0.00 H new ATOM 117 N TRP A 10 18.197 15.247 -1.318 1.00 0.00 N ATOM 118 CA TRP A 10 18.449 16.664 -0.946 1.00 0.00 C ATOM 119 C TRP A 10 18.630 16.712 0.610 1.00 0.00 C ATOM 120 O TRP A 10 17.697 16.408 1.356 1.00 0.00 O ATOM 121 CB TRP A 10 17.280 17.550 -1.454 1.00 0.00 C ATOM 122 CG TRP A 10 17.588 19.053 -1.561 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.196 19.872 -0.582 1.00 0.00 C ATOM 124 CD2 TRP A 10 17.296 19.903 -2.613 1.00 0.00 C ATOM 125 NE1 TRP A 10 18.332 21.199 -1.020 1.00 0.00 N ATOM 126 CE2 TRP A 10 17.750 21.200 -2.272 1.00 0.00 C ATOM 127 CE3 TRP A 10 16.641 19.680 -3.850 1.00 0.00 C ATOM 128 CZ2 TRP A 10 17.574 22.275 -3.170 1.00 0.00 C ATOM 129 CZ3 TRP A 10 16.467 20.759 -4.718 1.00 0.00 C ATOM 130 CH2 TRP A 10 16.934 22.036 -4.386 1.00 0.00 C ATOM 0 H TRP A 10 17.222 15.026 -1.522 1.00 0.00 H new ATOM 0 HA TRP A 10 19.353 17.058 -1.411 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.973 17.189 -2.436 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.429 17.418 -0.785 1.00 0.00 H new ATOM 0 HD1 TRP A 10 18.517 19.519 0.387 1.00 0.00 H new ATOM 0 HE1 TRP A 10 18.762 21.982 -0.527 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.284 18.696 -4.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 17.928 23.264 -2.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.964 20.606 -5.661 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.797 22.850 -5.083 1.00 0.00 H new ATOM 141 N ARG A 11 19.841 16.996 1.105 1.00 0.00 N ATOM 142 CA ARG A 11 20.198 16.680 2.519 1.00 0.00 C ATOM 143 C ARG A 11 19.691 17.746 3.551 1.00 0.00 C ATOM 144 O ARG A 11 20.391 18.699 3.910 1.00 0.00 O ATOM 145 CB ARG A 11 21.723 16.377 2.577 1.00 0.00 C ATOM 146 CG ARG A 11 22.096 15.005 1.966 1.00 0.00 C ATOM 147 CD ARG A 11 23.603 14.709 1.901 1.00 0.00 C ATOM 148 NE ARG A 11 23.821 13.355 1.311 1.00 0.00 N ATOM 149 CZ ARG A 11 23.802 13.061 0.009 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.623 13.928 -0.937 1.00 0.00 N ATOM 151 NH2 ARG A 11 23.962 11.835 -0.334 1.00 0.00 N ATOM 0 H ARG A 11 20.588 17.437 0.568 1.00 0.00 H new ATOM 0 HA ARG A 11 19.663 15.787 2.842 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.263 17.162 2.048 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.054 16.407 3.615 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.612 14.221 2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.687 14.950 0.957 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.107 15.465 1.299 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.037 14.756 2.900 1.00 0.00 H new ATOM 0 HE ARG A 11 24.000 12.588 1.959 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.484 14.912 -0.707 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.621 13.627 -1.911 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.098 11.119 0.380 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.953 11.576 -1.321 1.00 0.00 H new ATOM 164 N CYS A 12 18.471 17.539 4.076 1.00 0.00 N ATOM 165 CA CYS A 12 17.934 18.307 5.228 1.00 0.00 C ATOM 166 C CYS A 12 18.567 17.859 6.579 1.00 0.00 C ATOM 167 O CYS A 12 18.618 16.697 6.987 1.00 0.00 O ATOM 168 CB CYS A 12 16.398 18.168 5.217 1.00 0.00 C ATOM 169 SG CYS A 12 15.687 19.149 3.878 1.00 0.00 S ATOM 170 OXT CYS A 12 19.114 18.906 7.256 1.00 0.00 O ATOM 0 H CYS A 12 17.824 16.836 3.718 1.00 0.00 H new ATOM 0 HA CYS A 12 18.202 19.359 5.129 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.122 17.121 5.095 1.00 0.00 H new ATOM 0 HB3 CYS A 12 15.990 18.496 6.173 1.00 0.00 H new