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+ -157:sc= 0.822 (180deg=0.431) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 13.058 15.286 0.978 1.00 0.00 N ATOM 10 CA CYS A 2 14.387 15.706 1.495 1.00 0.00 C ATOM 11 C CYS A 2 14.991 14.574 2.399 1.00 0.00 C ATOM 12 O CYS A 2 14.785 14.549 3.619 1.00 0.00 O ATOM 13 CB CYS A 2 14.180 17.073 2.196 1.00 0.00 C ATOM 14 SG CYS A 2 15.741 17.976 2.223 1.00 0.00 S ATOM 0 HA CYS A 2 15.129 15.847 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.421 17.652 1.670 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.817 16.921 3.213 1.00 0.00 H new ATOM 19 N CYS A 3 15.666 13.584 1.787 1.00 0.00 N ATOM 20 CA CYS A 3 16.009 12.308 2.471 1.00 0.00 C ATOM 21 C CYS A 3 17.339 12.320 3.302 1.00 0.00 C ATOM 22 O CYS A 3 18.354 12.904 2.907 1.00 0.00 O ATOM 23 CB CYS A 3 16.093 11.216 1.381 1.00 0.00 C ATOM 24 SG CYS A 3 14.584 11.060 0.406 1.00 0.00 S ATOM 0 H CYS A 3 15.988 13.636 0.821 1.00 0.00 H new ATOM 0 HA CYS A 3 15.228 12.124 3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.926 11.441 0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.313 10.258 1.853 1.00 0.00 H new ATOM 29 N SER A 4 17.354 11.569 4.415 1.00 0.00 N ATOM 30 CA SER A 4 18.599 10.894 4.897 1.00 0.00 C ATOM 31 C SER A 4 19.086 9.703 3.995 1.00 0.00 C ATOM 32 O SER A 4 20.294 9.530 3.830 1.00 0.00 O ATOM 33 CB SER A 4 18.385 10.386 6.342 1.00 0.00 C ATOM 34 OG SER A 4 18.185 11.450 7.275 1.00 0.00 O ATOM 0 H SER A 4 16.535 11.407 5.001 1.00 0.00 H new ATOM 0 HA SER A 4 19.384 11.649 4.852 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.522 9.721 6.365 1.00 0.00 H new ATOM 0 HB3 SER A 4 19.250 9.797 6.648 1.00 0.00 H new ATOM 0 HG SER A 4 18.053 11.078 8.172 1.00 0.00 H new ATOM 40 N ASP A 5 18.178 8.890 3.411 1.00 0.00 N ATOM 41 CA ASP A 5 18.534 7.824 2.437 1.00 0.00 C ATOM 42 C ASP A 5 19.188 8.379 1.127 1.00 0.00 C ATOM 43 O ASP A 5 18.604 9.187 0.399 1.00 0.00 O ATOM 44 CB ASP A 5 17.247 6.994 2.193 1.00 0.00 C ATOM 45 CG ASP A 5 17.491 5.618 1.590 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.649 4.604 2.262 1.00 0.00 O ATOM 47 OD2 ASP A 5 17.530 5.643 0.232 1.00 0.00 O ATOM 0 H ASP A 5 17.177 8.951 3.599 1.00 0.00 H new ATOM 0 HA ASP A 5 19.315 7.182 2.843 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.722 6.874 3.140 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.587 7.555 1.531 1.00 0.00 H new ATOM 53 N LYS A 6 20.435 7.962 0.871 1.00 0.00 N ATOM 54 CA LYS A 6 21.442 8.799 0.153 1.00 0.00 C ATOM 55 C LYS A 6 21.209 9.141 -1.359 1.00 0.00 C ATOM 56 O LYS A 6 21.953 9.962 -1.901 1.00 0.00 O ATOM 57 CB LYS A 6 22.846 8.153 0.366 1.00 0.00 C ATOM 58 CG LYS A 6 23.352 7.920 1.810 1.00 0.00 C ATOM 59 CD LYS A 6 23.533 9.177 2.688 1.00 0.00 C ATOM 60 CE LYS A 6 23.873 8.874 4.159 1.00 0.00 C ATOM 61 NZ LYS A 6 22.732 8.246 4.855 1.00 0.00 N ATOM 0 H LYS A 6 20.785 7.045 1.148 1.00 0.00 H new ATOM 0 HA LYS A 6 21.342 9.785 0.606 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.845 7.189 -0.142 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.578 8.781 -0.142 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.654 7.251 2.312 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.309 7.401 1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.325 9.793 2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.617 9.767 2.652 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.739 8.213 4.206 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.149 9.797 4.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 22.821 8.404 5.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.844 8.667 4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 22.727 7.224 4.661 1.00 0.00 H new ATOM 74 N ARG A 7 20.204 8.570 -2.048 1.00 0.00 N ATOM 75 CA ARG A 7 19.822 9.008 -3.424 1.00 0.00 C ATOM 76 C ARG A 7 18.295 9.207 -3.743 1.00 0.00 C ATOM 77 O ARG A 7 17.889 9.228 -4.907 1.00 0.00 O ATOM 78 CB ARG A 7 20.640 8.147 -4.431 1.00 0.00 C ATOM 79 CG ARG A 7 20.922 8.786 -5.817 1.00 0.00 C ATOM 80 CD ARG A 7 21.690 10.133 -5.780 1.00 0.00 C ATOM 81 NE ARG A 7 20.734 11.280 -5.837 1.00 0.00 N ATOM 82 CZ ARG A 7 20.671 12.302 -4.985 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.494 12.496 -4.000 1.00 0.00 N ATOM 84 NH2 ARG A 7 19.719 13.151 -5.140 1.00 0.00 N ATOM 0 H ARG A 7 19.636 7.805 -1.684 1.00 0.00 H new ATOM 0 HA ARG A 7 20.099 10.057 -3.528 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.595 7.897 -3.969 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.108 7.209 -4.589 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.493 8.077 -6.417 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.972 8.942 -6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.287 10.194 -4.870 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.383 10.187 -6.620 1.00 0.00 H new ATOM 0 HE ARG A 7 20.063 11.280 -6.605 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.257 11.839 -3.836 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.378 13.306 -3.390 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.045 13.029 -5.896 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.638 13.947 -4.507 1.00 0.00 H new ATOM 97 N CYS A 8 17.447 9.539 -2.757 1.00 0.00 N ATOM 98 CA CYS A 8 16.590 10.761 -2.881 1.00 0.00 C ATOM 99 C CYS A 8 17.072 11.991 -2.022 1.00 0.00 C ATOM 100 O CYS A 8 16.278 12.864 -1.654 1.00 0.00 O ATOM 101 CB CYS A 8 15.128 10.331 -2.628 1.00 0.00 C ATOM 102 SG CYS A 8 14.841 9.633 -0.984 1.00 0.00 S ATOM 0 H CYS A 8 17.327 9.012 -1.892 1.00 0.00 H new ATOM 0 HA CYS A 8 16.677 11.161 -3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.477 11.195 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.841 9.595 -3.379 1.00 0.00 H new ATOM 107 N ALA A 9 18.383 12.100 -1.727 1.00 0.00 N ATOM 108 CA ALA A 9 18.918 13.075 -0.753 1.00 0.00 C ATOM 109 C ALA A 9 19.310 14.443 -1.396 1.00 0.00 C ATOM 110 O ALA A 9 20.474 14.775 -1.650 1.00 0.00 O ATOM 111 CB ALA A 9 20.041 12.339 -0.003 1.00 0.00 C ATOM 0 H ALA A 9 19.101 11.516 -2.156 1.00 0.00 H new ATOM 0 HA ALA A 9 18.159 13.396 -0.039 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.483 13.006 0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.630 11.463 0.498 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.807 12.026 -0.712 1.00 0.00 H new ATOM 117 N TRP A 10 18.294 15.306 -1.532 1.00 0.00 N ATOM 118 CA TRP A 10 18.450 16.748 -1.199 1.00 0.00 C ATOM 119 C TRP A 10 18.599 16.886 0.359 1.00 0.00 C ATOM 120 O TRP A 10 17.707 16.482 1.111 1.00 0.00 O ATOM 121 CB TRP A 10 17.213 17.479 -1.783 1.00 0.00 C ATOM 122 CG TRP A 10 17.354 19.003 -1.866 1.00 0.00 C ATOM 123 CD1 TRP A 10 16.876 19.940 -0.927 1.00 0.00 C ATOM 124 CD2 TRP A 10 17.912 19.754 -2.887 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.121 21.267 -1.340 1.00 0.00 N ATOM 126 CE2 TRP A 10 17.749 21.125 -2.563 1.00 0.00 C ATOM 127 CE3 TRP A 10 18.558 19.371 -4.092 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.210 22.123 -3.450 1.00 0.00 C ATOM 129 CZ3 TRP A 10 19.022 20.376 -4.942 1.00 0.00 C ATOM 130 CH2 TRP A 10 18.842 21.729 -4.632 1.00 0.00 C ATOM 0 H TRP A 10 17.365 15.047 -1.864 1.00 0.00 H new ATOM 0 HA TRP A 10 19.342 17.201 -1.631 1.00 0.00 H new ATOM 0 HB2 TRP A 10 17.016 17.090 -2.782 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.343 17.240 -1.171 1.00 0.00 H new ATOM 0 HD1 TRP A 10 16.382 19.674 -0.004 1.00 0.00 H new ATOM 0 HE1 TRP A 10 16.889 22.131 -0.850 1.00 0.00 H new ATOM 0 HE3 TRP A 10 18.687 18.329 -4.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.077 23.170 -3.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 19.529 20.105 -5.856 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.198 22.482 -5.319 1.00 0.00 H new ATOM 141 N ARG A 11 19.776 17.299 0.844 1.00 0.00 N ATOM 142 CA ARG A 11 20.203 17.000 2.242 1.00 0.00 C ATOM 143 C ARG A 11 19.804 18.104 3.274 1.00 0.00 C ATOM 144 O ARG A 11 20.562 19.039 3.549 1.00 0.00 O ATOM 145 CB ARG A 11 21.719 16.652 2.212 1.00 0.00 C ATOM 146 CG ARG A 11 22.007 15.214 1.712 1.00 0.00 C ATOM 147 CD ARG A 11 23.499 14.899 1.553 1.00 0.00 C ATOM 148 NE ARG A 11 23.700 13.451 1.274 1.00 0.00 N ATOM 149 CZ ARG A 11 23.679 12.866 0.084 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.464 13.476 -1.038 1.00 0.00 N ATOM 151 NH2 ARG A 11 23.900 11.606 0.048 1.00 0.00 N ATOM 0 H ARG A 11 20.454 17.838 0.305 1.00 0.00 H new ATOM 0 HA ARG A 11 19.655 16.135 2.617 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.236 17.364 1.568 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.132 16.771 3.214 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.568 14.502 2.411 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.510 15.067 0.753 1.00 0.00 H new ATOM 0 HD2 ARG A 11 23.917 15.493 0.741 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.034 15.178 2.461 1.00 0.00 H new ATOM 0 HE ARG A 11 23.871 12.848 2.079 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.294 14.482 -1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.465 12.951 -1.912 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.082 11.095 0.912 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.894 11.112 -0.845 1.00 0.00 H new ATOM 164 N CYS A 12 18.616 17.954 3.889 1.00 0.00 N ATOM 165 CA CYS A 12 18.172 18.797 5.027 1.00 0.00 C ATOM 166 C CYS A 12 18.868 18.417 6.376 1.00 0.00 C ATOM 167 O CYS A 12 18.968 17.274 6.824 1.00 0.00 O ATOM 168 CB CYS A 12 16.635 18.684 5.120 1.00 0.00 C ATOM 169 SG CYS A 12 15.811 19.361 3.665 1.00 0.00 S ATOM 170 OXT CYS A 12 19.378 19.509 7.019 1.00 0.00 O ATOM 0 H CYS A 12 17.934 17.247 3.615 1.00 0.00 H new ATOM 0 HA CYS A 12 18.466 19.831 4.845 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.356 17.637 5.239 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.287 19.209 6.009 1.00 0.00 H new