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+ -146:sc= 0.432 (180deg=0.0766) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 12.837 15.455 1.067 1.00 0.00 N ATOM 10 CA CYS A 2 14.284 15.784 1.154 1.00 0.00 C ATOM 11 C CYS A 2 15.089 14.742 2.015 1.00 0.00 C ATOM 12 O CYS A 2 15.258 14.908 3.227 1.00 0.00 O ATOM 13 CB CYS A 2 14.278 17.225 1.717 1.00 0.00 C ATOM 14 SG CYS A 2 15.946 17.881 1.759 1.00 0.00 S ATOM 0 HA CYS A 2 14.806 15.730 0.199 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.645 17.862 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.852 17.229 2.720 1.00 0.00 H new ATOM 19 N CYS A 3 15.525 13.626 1.402 1.00 0.00 N ATOM 20 CA CYS A 3 15.835 12.379 2.154 1.00 0.00 C ATOM 21 C CYS A 3 17.063 12.374 3.132 1.00 0.00 C ATOM 22 O CYS A 3 18.109 12.981 2.883 1.00 0.00 O ATOM 23 CB CYS A 3 16.041 11.260 1.108 1.00 0.00 C ATOM 24 SG CYS A 3 14.644 11.035 0.001 1.00 0.00 S ATOM 0 H CYS A 3 15.672 13.554 0.395 1.00 0.00 H new ATOM 0 HA CYS A 3 14.986 12.247 2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.928 11.487 0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.236 10.322 1.627 1.00 0.00 H new ATOM 29 N SER A 4 16.966 11.549 4.188 1.00 0.00 N ATOM 30 CA SER A 4 18.163 10.887 4.799 1.00 0.00 C ATOM 31 C SER A 4 18.813 9.734 3.948 1.00 0.00 C ATOM 32 O SER A 4 20.036 9.577 3.969 1.00 0.00 O ATOM 33 CB SER A 4 17.780 10.350 6.195 1.00 0.00 C ATOM 34 OG SER A 4 17.376 11.392 7.087 1.00 0.00 O ATOM 0 H SER A 4 16.084 11.317 4.644 1.00 0.00 H new ATOM 0 HA SER A 4 18.930 11.660 4.853 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.970 9.627 6.094 1.00 0.00 H new ATOM 0 HB3 SER A 4 18.630 9.818 6.623 1.00 0.00 H new ATOM 0 HG SER A 4 17.142 11.006 7.957 1.00 0.00 H new ATOM 40 N ASP A 5 18.014 8.942 3.202 1.00 0.00 N ATOM 41 CA ASP A 5 18.518 7.967 2.196 1.00 0.00 C ATOM 42 C ASP A 5 19.306 8.644 1.024 1.00 0.00 C ATOM 43 O ASP A 5 18.752 9.411 0.233 1.00 0.00 O ATOM 44 CB ASP A 5 17.278 7.141 1.758 1.00 0.00 C ATOM 45 CG ASP A 5 17.525 6.055 0.715 1.00 0.00 C ATOM 46 OD1 ASP A 5 18.219 5.059 0.904 1.00 0.00 O ATOM 47 OD2 ASP A 5 16.904 6.332 -0.463 1.00 0.00 O ATOM 0 H ASP A 5 16.997 8.957 3.276 1.00 0.00 H new ATOM 0 HA ASP A 5 19.274 7.305 2.619 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.848 6.674 2.644 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.529 7.829 1.365 1.00 0.00 H new ATOM 53 N LYS A 6 20.609 8.347 0.943 1.00 0.00 N ATOM 54 CA LYS A 6 21.610 9.200 0.240 1.00 0.00 C ATOM 55 C LYS A 6 21.442 9.464 -1.291 1.00 0.00 C ATOM 56 O LYS A 6 21.955 10.479 -1.769 1.00 0.00 O ATOM 57 CB LYS A 6 23.032 8.672 0.599 1.00 0.00 C ATOM 58 CG LYS A 6 23.457 8.695 2.094 1.00 0.00 C ATOM 59 CD LYS A 6 23.407 10.096 2.747 1.00 0.00 C ATOM 60 CE LYS A 6 23.871 10.160 4.207 1.00 0.00 C ATOM 61 NZ LYS A 6 22.893 9.515 5.107 1.00 0.00 N ATOM 0 H LYS A 6 21.013 7.508 1.360 1.00 0.00 H new ATOM 0 HA LYS A 6 21.429 10.206 0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.107 7.644 0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.759 9.257 0.035 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.808 8.022 2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.471 8.304 2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.024 10.775 2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.383 10.467 2.693 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.839 9.669 4.306 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.010 11.200 4.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 22.876 10.016 6.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.948 9.550 4.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.166 8.524 5.263 1.00 0.00 H new ATOM 74 N ARG A 7 20.713 8.637 -2.057 1.00 0.00 N ATOM 75 CA ARG A 7 20.224 9.026 -3.412 1.00 0.00 C ATOM 76 C ARG A 7 18.674 8.891 -3.649 1.00 0.00 C ATOM 77 O ARG A 7 18.213 8.517 -4.730 1.00 0.00 O ATOM 78 CB ARG A 7 21.151 8.337 -4.448 1.00 0.00 C ATOM 79 CG ARG A 7 21.125 8.908 -5.895 1.00 0.00 C ATOM 80 CD ARG A 7 21.624 10.361 -6.076 1.00 0.00 C ATOM 81 NE ARG A 7 20.548 11.366 -5.825 1.00 0.00 N ATOM 82 CZ ARG A 7 20.625 12.414 -5.002 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.658 12.720 -4.280 1.00 0.00 N ATOM 84 NH2 ARG A 7 19.601 13.183 -4.911 1.00 0.00 N ATOM 0 H ARG A 7 20.444 7.695 -1.772 1.00 0.00 H new ATOM 0 HA ARG A 7 20.306 10.106 -3.535 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.175 8.392 -4.078 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.885 7.281 -4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.730 8.259 -6.528 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.101 8.851 -6.265 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.455 10.545 -5.395 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.007 10.488 -7.089 1.00 0.00 H new ATOM 0 HE ARG A 7 19.671 11.239 -6.330 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.496 12.139 -4.316 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.633 13.541 -3.676 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.763 12.984 -5.458 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.625 13.993 -4.292 1.00 0.00 H new ATOM 97 N CYS A 8 17.832 9.353 -2.715 1.00 0.00 N ATOM 98 CA CYS A 8 16.912 10.494 -3.023 1.00 0.00 C ATOM 99 C CYS A 8 17.212 11.835 -2.253 1.00 0.00 C ATOM 100 O CYS A 8 16.328 12.688 -2.110 1.00 0.00 O ATOM 101 CB CYS A 8 15.458 9.995 -2.866 1.00 0.00 C ATOM 102 SG CYS A 8 15.019 9.468 -1.195 1.00 0.00 S ATOM 0 H CYS A 8 17.756 8.981 -1.768 1.00 0.00 H new ATOM 0 HA CYS A 8 17.089 10.797 -4.055 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.780 10.792 -3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.298 9.161 -3.549 1.00 0.00 H new ATOM 107 N ALA A 9 18.454 12.057 -1.783 1.00 0.00 N ATOM 108 CA ALA A 9 18.784 13.166 -0.865 1.00 0.00 C ATOM 109 C ALA A 9 19.237 14.466 -1.597 1.00 0.00 C ATOM 110 O ALA A 9 20.379 14.629 -2.035 1.00 0.00 O ATOM 111 CB ALA A 9 19.827 12.616 0.126 1.00 0.00 C ATOM 0 H ALA A 9 19.255 11.475 -2.027 1.00 0.00 H new ATOM 0 HA ALA A 9 17.893 13.494 -0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.107 13.399 0.831 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.402 11.773 0.670 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.710 12.287 -0.421 1.00 0.00 H new ATOM 117 N TRP A 10 18.353 15.471 -1.594 1.00 0.00 N ATOM 118 CA TRP A 10 18.748 16.820 -1.102 1.00 0.00 C ATOM 119 C TRP A 10 18.978 16.736 0.449 1.00 0.00 C ATOM 120 O TRP A 10 18.103 16.285 1.193 1.00 0.00 O ATOM 121 CB TRP A 10 17.632 17.818 -1.509 1.00 0.00 C ATOM 122 CG TRP A 10 17.924 19.311 -1.265 1.00 0.00 C ATOM 123 CD1 TRP A 10 17.995 19.960 -0.009 1.00 0.00 C ATOM 124 CD2 TRP A 10 18.116 20.315 -2.202 1.00 0.00 C ATOM 125 NE1 TRP A 10 18.221 21.343 -0.141 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.287 21.541 -1.505 1.00 0.00 C ATOM 127 CE3 TRP A 10 18.204 20.281 -3.617 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.542 22.733 -2.215 1.00 0.00 C ATOM 129 CZ3 TRP A 10 18.445 21.475 -4.298 1.00 0.00 C ATOM 130 CH2 TRP A 10 18.613 22.682 -3.609 1.00 0.00 C ATOM 0 H TRP A 10 17.387 15.394 -1.913 1.00 0.00 H new ATOM 0 HA TRP A 10 19.681 17.172 -1.542 1.00 0.00 H new ATOM 0 HB2 TRP A 10 17.421 17.680 -2.569 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.724 17.555 -0.967 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.888 19.454 0.939 1.00 0.00 H new ATOM 0 HE1 TRP A 10 18.314 22.038 0.600 1.00 0.00 H new ATOM 0 HE3 TRP A 10 18.087 19.352 -4.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.680 23.667 -1.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.503 21.468 -5.376 1.00 0.00 H new ATOM 0 HH2 TRP A 10 18.801 23.589 -4.165 1.00 0.00 H new ATOM 141 N ARG A 11 20.174 17.092 0.926 1.00 0.00 N ATOM 142 CA ARG A 11 20.597 16.780 2.319 1.00 0.00 C ATOM 143 C ARG A 11 20.085 17.839 3.348 1.00 0.00 C ATOM 144 O ARG A 11 20.772 18.817 3.657 1.00 0.00 O ATOM 145 CB ARG A 11 22.137 16.564 2.285 1.00 0.00 C ATOM 146 CG ARG A 11 22.550 15.167 1.748 1.00 0.00 C ATOM 147 CD ARG A 11 23.995 15.122 1.236 1.00 0.00 C ATOM 148 NE ARG A 11 24.435 13.733 0.926 1.00 0.00 N ATOM 149 CZ ARG A 11 24.139 13.039 -0.169 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.371 13.454 -1.127 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.671 11.876 -0.294 1.00 0.00 N ATOM 0 H ARG A 11 20.874 17.595 0.380 1.00 0.00 H new ATOM 0 HA ARG A 11 20.134 15.864 2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.591 17.334 1.661 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.537 16.692 3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.429 14.429 2.541 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.876 14.881 0.941 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.082 15.738 0.341 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.659 15.554 1.985 1.00 0.00 H new ATOM 0 HE ARG A 11 25.020 13.269 1.621 1.00 0.00 H new ATOM 0 HH11 ARG A 11 22.942 14.378 -1.073 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.195 12.857 -1.935 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.293 11.519 0.431 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.471 11.310 -1.118 1.00 0.00 H new ATOM 164 N CYS A 12 18.861 17.640 3.866 1.00 0.00 N ATOM 165 CA CYS A 12 18.244 18.530 4.881 1.00 0.00 C ATOM 166 C CYS A 12 18.724 18.209 6.326 1.00 0.00 C ATOM 167 O CYS A 12 18.438 17.191 6.958 1.00 0.00 O ATOM 168 CB CYS A 12 16.714 18.403 4.737 1.00 0.00 C ATOM 169 SG CYS A 12 16.140 19.215 3.231 1.00 0.00 S ATOM 170 OXT CYS A 12 19.499 19.203 6.838 1.00 0.00 O ATOM 0 H CYS A 12 18.265 16.857 3.596 1.00 0.00 H new ATOM 0 HA CYS A 12 18.555 19.560 4.705 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.433 17.350 4.717 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.225 18.847 5.604 1.00 0.00 H new