USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 ----------------------------------------------------------------- ATOM 9 N CYS A 2 3.320 1.472 -0.244 1.00 0.00 N ATOM 10 CA CYS A 2 4.007 2.701 -0.601 1.00 0.00 C ATOM 11 C CYS A 2 4.372 2.633 -2.086 1.00 0.00 C ATOM 12 O CYS A 2 4.303 3.638 -2.791 1.00 0.00 O ATOM 13 CB CYS A 2 5.236 2.939 0.278 1.00 0.00 C ATOM 14 SG CYS A 2 5.880 4.652 0.249 1.00 0.00 S ATOM 0 HA CYS A 2 3.348 3.552 -0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.986 2.677 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.029 2.262 -0.040 1.00 0.00 H new ATOM 19 N CYS A 3 4.751 1.439 -2.515 1.00 0.00 N ATOM 20 CA CYS A 3 5.126 1.227 -3.902 1.00 0.00 C ATOM 21 C CYS A 3 3.860 1.297 -4.759 1.00 0.00 C ATOM 22 O CYS A 3 3.933 1.253 -5.986 1.00 0.00 O ATOM 23 CB CYS A 3 5.870 -0.097 -4.091 1.00 0.00 C ATOM 24 SG CYS A 3 6.703 -0.285 -5.710 1.00 0.00 S ATOM 0 H CYS A 3 4.807 0.608 -1.926 1.00 0.00 H new ATOM 0 HA CYS A 3 5.820 2.007 -4.216 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.615 -0.195 -3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.162 -0.916 -3.965 1.00 0.00 H new ATOM 29 N SER A 4 2.729 1.404 -4.077 1.00 0.00 N ATOM 30 CA SER A 4 1.448 1.480 -4.760 1.00 0.00 C ATOM 31 C SER A 4 1.216 2.901 -5.279 1.00 0.00 C ATOM 32 O SER A 4 0.652 3.088 -6.356 1.00 0.00 O ATOM 33 CB SER A 4 0.304 1.059 -3.835 1.00 0.00 C ATOM 34 OG SER A 4 -0.881 0.747 -4.561 1.00 0.00 O ATOM 0 H SER A 4 2.673 1.440 -3.059 1.00 0.00 H new ATOM 0 HA SER A 4 1.469 0.790 -5.604 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.611 0.191 -3.251 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.095 1.862 -3.128 1.00 0.00 H new ATOM 0 HG SER A 4 -1.587 0.481 -3.936 1.00 0.00 H new ATOM 40 N ASP A 5 1.663 3.866 -4.489 1.00 0.00 N ATOM 41 CA ASP A 5 1.511 5.264 -4.855 1.00 0.00 C ATOM 42 C ASP A 5 2.681 5.683 -5.747 1.00 0.00 C ATOM 43 O ASP A 5 3.803 5.212 -5.568 1.00 0.00 O ATOM 44 CB ASP A 5 1.516 6.161 -3.615 1.00 0.00 C ATOM 45 CG ASP A 5 0.252 6.086 -2.757 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.660 5.291 -3.031 1.00 0.00 O ATOM 47 OD2 ASP A 5 0.224 6.899 -1.756 1.00 0.00 O ATOM 0 H ASP A 5 2.131 3.707 -3.597 1.00 0.00 H new ATOM 0 HA ASP A 5 0.560 5.375 -5.377 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.373 5.895 -2.996 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.660 7.194 -3.933 1.00 0.00 H new ATOM 52 N PRO A 6 2.370 6.586 -6.715 1.00 0.00 N ATOM 53 CA PRO A 6 3.383 7.075 -7.636 1.00 0.00 C ATOM 54 C PRO A 6 4.311 8.077 -6.948 1.00 0.00 C ATOM 55 O PRO A 6 5.455 8.256 -7.364 1.00 0.00 O ATOM 56 CB PRO A 6 2.603 7.681 -8.791 1.00 0.00 C ATOM 57 CG PRO A 6 1.199 7.929 -8.263 1.00 0.00 C ATOM 58 CD PRO A 6 1.052 7.165 -6.956 1.00 0.00 C ATOM 0 HA PRO A 6 4.046 6.286 -7.991 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.063 8.610 -9.128 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.585 7.006 -9.647 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.034 8.994 -8.103 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.455 7.596 -8.986 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.755 7.826 -6.142 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.288 6.392 -7.033 1.00 0.00 H new ATOM 66 N ARG A 7 3.785 8.707 -5.908 1.00 0.00 N ATOM 67 CA ARG A 7 4.552 9.687 -5.159 1.00 0.00 C ATOM 68 C ARG A 7 5.627 8.992 -4.321 1.00 0.00 C ATOM 69 O ARG A 7 6.498 9.650 -3.754 1.00 0.00 O ATOM 70 CB ARG A 7 3.648 10.507 -4.237 1.00 0.00 C ATOM 71 CG ARG A 7 4.280 11.861 -3.911 1.00 0.00 C ATOM 72 CD ARG A 7 4.223 12.146 -2.409 1.00 0.00 C ATOM 73 NE ARG A 7 5.112 11.211 -1.683 1.00 0.00 N ATOM 74 CZ ARG A 7 5.114 11.056 -0.342 1.00 0.00 C ATOM 75 NH1 ARG A 7 4.360 11.857 0.442 1.00 0.00 N ATOM 76 NH2 ARG A 7 5.864 10.110 0.191 1.00 0.00 N ATOM 0 H ARG A 7 2.836 8.557 -5.566 1.00 0.00 H new ATOM 0 HA ARG A 7 5.023 10.358 -5.877 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.679 10.659 -4.713 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.467 9.955 -3.315 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.317 11.873 -4.248 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.759 12.650 -4.454 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.526 13.175 -2.214 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.199 12.041 -2.049 1.00 0.00 H new ATOM 0 HE ARG A 7 5.764 10.649 -2.230 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.783 12.586 0.022 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.367 11.733 1.454 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.430 9.510 -0.409 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.877 9.979 1.202 1.00 0.00 H new ATOM 90 N CYS A 8 5.530 7.671 -4.270 1.00 0.00 N ATOM 91 CA CYS A 8 6.483 6.881 -3.510 1.00 0.00 C ATOM 92 C CYS A 8 7.179 5.914 -4.471 1.00 0.00 C ATOM 93 O CYS A 8 8.398 5.758 -4.425 1.00 0.00 O ATOM 94 CB CYS A 8 5.810 6.145 -2.350 1.00 0.00 C ATOM 95 SG CYS A 8 6.817 4.815 -1.597 1.00 0.00 S ATOM 0 H CYS A 8 4.807 7.129 -4.742 1.00 0.00 H new ATOM 0 HA CYS A 8 7.224 7.539 -3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.555 6.870 -1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.873 5.715 -2.705 1.00 0.00 H new ATOM 100 N ALA A 9 6.374 5.292 -5.320 1.00 0.00 N ATOM 101 CA ALA A 9 6.897 4.345 -6.290 1.00 0.00 C ATOM 102 C ALA A 9 7.959 5.036 -7.148 1.00 0.00 C ATOM 103 O ALA A 9 8.788 4.373 -7.769 1.00 0.00 O ATOM 104 CB ALA A 9 5.746 3.784 -7.127 1.00 0.00 C ATOM 0 H ALA A 9 5.363 5.425 -5.356 1.00 0.00 H new ATOM 0 HA ALA A 9 7.375 3.504 -5.787 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.138 3.074 -7.855 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.034 3.279 -6.474 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.245 4.599 -7.649 1.00 0.00 H new ATOM 110 N TRP A 10 7.898 6.360 -7.156 1.00 0.00 N ATOM 111 CA TRP A 10 8.845 7.148 -7.928 1.00 0.00 C ATOM 112 C TRP A 10 10.254 6.649 -7.600 1.00 0.00 C ATOM 113 O TRP A 10 11.164 6.767 -8.418 1.00 0.00 O ATOM 114 CB TRP A 10 8.661 8.643 -7.658 1.00 0.00 C ATOM 115 CG TRP A 10 9.794 9.516 -8.201 1.00 0.00 C ATOM 116 CD1 TRP A 10 10.782 10.107 -7.515 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.017 9.875 -9.581 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.622 10.818 -8.349 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.142 10.673 -9.645 1.00 0.00 C ATOM 120 CE3 TRP A 10 9.292 9.537 -10.738 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.641 11.198 -10.842 1.00 0.00 C ATOM 122 CZ3 TRP A 10 9.805 10.071 -11.926 1.00 0.00 C ATOM 123 CH2 TRP A 10 10.935 10.876 -12.007 1.00 0.00 C ATOM 0 H TRP A 10 7.208 6.907 -6.641 1.00 0.00 H new ATOM 0 HA TRP A 10 8.672 7.022 -8.997 1.00 0.00 H new ATOM 0 HB2 TRP A 10 7.720 8.969 -8.101 1.00 0.00 H new ATOM 0 HB3 TRP A 10 8.578 8.800 -6.583 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.906 10.036 -6.444 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.444 11.352 -8.066 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.410 8.915 -10.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.524 11.819 -10.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 9.286 9.841 -12.845 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.267 11.251 -12.964 1.00 0.00 H new ATOM 134 N ARG A 11 10.389 6.103 -6.400 1.00 0.00 N ATOM 135 CA ARG A 11 11.671 5.585 -5.954 1.00 0.00 C ATOM 136 C ARG A 11 11.480 4.267 -5.201 1.00 0.00 C ATOM 137 O ARG A 11 12.045 4.074 -4.126 1.00 0.00 O ATOM 138 CB ARG A 11 12.382 6.587 -5.042 1.00 0.00 C ATOM 139 CG ARG A 11 11.445 7.082 -3.937 1.00 0.00 C ATOM 140 CD ARG A 11 12.200 7.947 -2.926 1.00 0.00 C ATOM 141 NE ARG A 11 12.573 9.240 -3.542 1.00 0.00 N ATOM 142 CZ ARG A 11 13.292 10.197 -2.918 1.00 0.00 C ATOM 143 NH1 ARG A 11 13.711 10.020 -1.647 1.00 0.00 N ATOM 144 NH2 ARG A 11 13.578 11.309 -3.569 1.00 0.00 N ATOM 0 H ARG A 11 9.632 6.008 -5.723 1.00 0.00 H new ATOM 0 HA ARG A 11 12.285 5.415 -6.838 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.260 6.120 -4.597 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.735 7.434 -5.631 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.630 7.657 -4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.995 6.230 -3.428 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.578 8.120 -2.047 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.095 7.426 -2.586 1.00 0.00 H new ATOM 0 HE ARG A 11 12.267 9.419 -4.498 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.485 9.158 -1.151 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.254 10.748 -1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.257 11.435 -4.529 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.120 12.042 -3.112 1.00 0.00 H new ATOM 158 N CYS A 12 10.681 3.395 -5.797 1.00 0.00 N ATOM 159 CA CYS A 12 10.407 2.100 -5.196 1.00 0.00 C ATOM 160 C CYS A 12 11.733 1.353 -5.039 1.00 0.00 C ATOM 161 O CYS A 12 12.627 1.486 -5.873 1.00 0.00 O ATOM 162 CB CYS A 12 9.394 1.298 -6.015 1.00 0.00 C ATOM 163 SG CYS A 12 8.694 -0.158 -5.156 1.00 0.00 S ATOM 0 H CYS A 12 10.215 3.559 -6.689 1.00 0.00 H new ATOM 0 HA CYS A 12 9.952 2.241 -4.216 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.577 1.959 -6.304 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.874 0.964 -6.934 1.00 0.00 H new