USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 12.210 16.789 -2.828 1.00 0.00 N ATOM 10 CA CYS A 2 13.445 17.420 -2.293 1.00 0.00 C ATOM 11 C CYS A 2 13.868 16.735 -0.950 1.00 0.00 C ATOM 12 O CYS A 2 13.534 17.206 0.142 1.00 0.00 O ATOM 13 CB CYS A 2 13.147 18.933 -2.180 1.00 0.00 C ATOM 14 SG CYS A 2 14.536 19.817 -1.436 1.00 0.00 S ATOM 0 HA CYS A 2 14.307 17.287 -2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.941 19.341 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.251 19.086 -1.579 1.00 0.00 H new ATOM 19 N CYS A 3 14.580 15.601 -1.039 1.00 0.00 N ATOM 20 CA CYS A 3 15.049 14.831 0.143 1.00 0.00 C ATOM 21 C CYS A 3 16.533 15.146 0.524 1.00 0.00 C ATOM 22 O CYS A 3 17.410 15.141 -0.346 1.00 0.00 O ATOM 23 CB CYS A 3 14.888 13.342 -0.232 1.00 0.00 C ATOM 24 SG CYS A 3 16.122 12.871 -1.455 1.00 0.00 S ATOM 0 H CYS A 3 14.851 15.185 -1.930 1.00 0.00 H new ATOM 0 HA CYS A 3 14.464 15.102 1.022 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.993 12.722 0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.888 13.165 -0.627 1.00 0.00 H new ATOM 29 N SER A 4 16.851 15.329 1.816 1.00 0.00 N ATOM 30 CA SER A 4 18.257 15.564 2.281 1.00 0.00 C ATOM 31 C SER A 4 19.185 14.293 2.366 1.00 0.00 C ATOM 32 O SER A 4 19.898 14.064 3.347 1.00 0.00 O ATOM 33 CB SER A 4 18.163 16.364 3.604 1.00 0.00 C ATOM 34 OG SER A 4 17.663 15.582 4.693 1.00 0.00 O ATOM 0 H SER A 4 16.163 15.321 2.569 1.00 0.00 H new ATOM 0 HA SER A 4 18.781 16.136 1.515 1.00 0.00 H new ATOM 0 HB2 SER A 4 19.150 16.747 3.862 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.514 17.227 3.455 1.00 0.00 H new ATOM 0 HG SER A 4 17.626 16.134 5.502 1.00 0.00 H new ATOM 40 N ASP A 5 19.206 13.484 1.298 1.00 0.00 N ATOM 41 CA ASP A 5 19.883 12.160 1.255 1.00 0.00 C ATOM 42 C ASP A 5 20.400 11.870 -0.197 1.00 0.00 C ATOM 43 O ASP A 5 19.805 12.288 -1.198 1.00 0.00 O ATOM 44 CB ASP A 5 18.861 11.108 1.775 1.00 0.00 C ATOM 45 CG ASP A 5 19.412 9.726 2.101 1.00 0.00 C ATOM 46 OD1 ASP A 5 20.605 9.445 2.159 1.00 0.00 O ATOM 47 OD2 ASP A 5 18.417 8.834 2.342 1.00 0.00 O ATOM 0 H ASP A 5 18.748 13.726 0.419 1.00 0.00 H new ATOM 0 HA ASP A 5 20.767 12.127 1.891 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.388 11.507 2.673 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.078 10.995 1.026 1.00 0.00 H new ATOM 53 N LYS A 6 21.517 11.137 -0.296 1.00 0.00 N ATOM 54 CA LYS A 6 22.285 10.963 -1.560 1.00 0.00 C ATOM 55 C LYS A 6 21.539 10.407 -2.828 1.00 0.00 C ATOM 56 O LYS A 6 21.564 11.052 -3.878 1.00 0.00 O ATOM 57 CB LYS A 6 23.551 10.153 -1.154 1.00 0.00 C ATOM 58 CG LYS A 6 24.651 10.014 -2.226 1.00 0.00 C ATOM 59 CD LYS A 6 25.375 11.334 -2.556 1.00 0.00 C ATOM 60 CE LYS A 6 26.495 11.137 -3.584 1.00 0.00 C ATOM 61 NZ LYS A 6 27.167 12.427 -3.823 1.00 0.00 N ATOM 0 H LYS A 6 21.925 10.641 0.497 1.00 0.00 H new ATOM 0 HA LYS A 6 22.516 11.952 -1.956 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.990 10.623 -0.274 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.236 9.153 -0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.385 9.284 -1.886 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.206 9.617 -3.139 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.654 12.056 -2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.793 11.756 -1.642 1.00 0.00 H new ATOM 0 HE2 LYS A 6 27.213 10.401 -3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.085 10.749 -4.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.928 12.298 -4.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.477 13.116 -4.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.570 12.779 -2.931 1.00 0.00 H new ATOM 74 N ARG A 7 20.911 9.223 -2.760 1.00 0.00 N ATOM 75 CA ARG A 7 20.261 8.568 -3.941 1.00 0.00 C ATOM 76 C ARG A 7 18.884 9.153 -4.412 1.00 0.00 C ATOM 77 O ARG A 7 18.654 9.253 -5.622 1.00 0.00 O ATOM 78 CB ARG A 7 20.183 7.041 -3.660 1.00 0.00 C ATOM 79 CG ARG A 7 21.508 6.281 -3.916 1.00 0.00 C ATOM 80 CD ARG A 7 21.629 4.947 -3.157 1.00 0.00 C ATOM 81 NE ARG A 7 22.028 5.198 -1.745 1.00 0.00 N ATOM 82 CZ ARG A 7 22.237 4.258 -0.830 1.00 0.00 C ATOM 83 NH1 ARG A 7 22.116 2.986 -1.043 1.00 0.00 N ATOM 84 NH2 ARG A 7 22.585 4.632 0.351 1.00 0.00 N ATOM 0 H ARG A 7 20.831 8.683 -1.898 1.00 0.00 H new ATOM 0 HA ARG A 7 20.896 8.789 -4.799 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.884 6.888 -2.623 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.402 6.607 -4.284 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.602 6.088 -4.985 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.342 6.923 -3.634 1.00 0.00 H new ATOM 0 HD2 ARG A 7 20.678 4.415 -3.186 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.366 4.308 -3.644 1.00 0.00 H new ATOM 0 HE ARG A 7 22.151 6.169 -1.457 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.843 2.647 -1.965 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.294 2.323 -0.288 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.692 5.624 0.561 1.00 0.00 H new ATOM 0 HH22 ARG A 7 22.753 3.936 1.077 1.00 0.00 H new ATOM 97 N CYS A 8 17.965 9.497 -3.496 1.00 0.00 N ATOM 98 CA CYS A 8 16.599 9.983 -3.842 1.00 0.00 C ATOM 99 C CYS A 8 16.483 11.333 -4.633 1.00 0.00 C ATOM 100 O CYS A 8 15.684 11.414 -5.573 1.00 0.00 O ATOM 101 CB CYS A 8 15.788 9.966 -2.527 1.00 0.00 C ATOM 102 SG CYS A 8 16.605 10.948 -1.254 1.00 0.00 S ATOM 0 H CYS A 8 18.138 9.450 -2.492 1.00 0.00 H new ATOM 0 HA CYS A 8 16.188 9.306 -4.591 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.787 10.358 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.671 8.939 -2.181 1.00 0.00 H new ATOM 107 N ALA A 9 17.240 12.380 -4.265 1.00 0.00 N ATOM 108 CA ALA A 9 17.273 13.677 -4.996 1.00 0.00 C ATOM 109 C ALA A 9 18.553 14.497 -4.637 1.00 0.00 C ATOM 110 O ALA A 9 18.486 15.468 -3.877 1.00 0.00 O ATOM 111 CB ALA A 9 15.971 14.453 -4.693 1.00 0.00 C ATOM 0 H ALA A 9 17.852 12.360 -3.450 1.00 0.00 H new ATOM 0 HA ALA A 9 17.326 13.494 -6.069 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.983 15.405 -5.223 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.113 13.866 -5.021 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.897 14.635 -3.621 1.00 0.00 H new ATOM 117 N TRP A 10 19.718 14.113 -5.200 1.00 0.00 N ATOM 118 CA TRP A 10 21.043 14.769 -4.948 1.00 0.00 C ATOM 119 C TRP A 10 21.514 14.882 -3.451 1.00 0.00 C ATOM 120 O TRP A 10 22.304 14.062 -2.986 1.00 0.00 O ATOM 121 CB TRP A 10 21.293 15.983 -5.901 1.00 0.00 C ATOM 122 CG TRP A 10 20.429 17.246 -5.739 1.00 0.00 C ATOM 123 CD1 TRP A 10 19.155 17.454 -6.311 1.00 0.00 C ATOM 124 CD2 TRP A 10 20.691 18.387 -5.002 1.00 0.00 C ATOM 125 NE1 TRP A 10 18.604 18.694 -5.932 1.00 0.00 N ATOM 126 CE2 TRP A 10 19.568 19.246 -5.109 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.804 18.759 -4.203 1.00 0.00 C ATOM 128 CZ2 TRP A 10 19.536 20.462 -4.395 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.758 19.977 -3.526 1.00 0.00 C ATOM 130 CH2 TRP A 10 20.635 20.807 -3.609 1.00 0.00 C ATOM 0 H TRP A 10 19.778 13.331 -5.852 1.00 0.00 H new ATOM 0 HA TRP A 10 21.794 14.041 -5.256 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.336 16.280 -5.789 1.00 0.00 H new ATOM 0 HB3 TRP A 10 21.171 15.629 -6.925 1.00 0.00 H new ATOM 0 HD1 TRP A 10 18.662 16.747 -6.961 1.00 0.00 H new ATOM 0 HE1 TRP A 10 17.704 19.092 -6.202 1.00 0.00 H new ATOM 0 HE3 TRP A 10 22.666 18.114 -4.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.677 21.113 -4.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.603 20.285 -2.928 1.00 0.00 H new ATOM 0 HH2 TRP A 10 20.619 21.733 -3.054 1.00 0.00 H new ATOM 141 N ARG A 11 21.053 15.913 -2.739 1.00 0.00 N ATOM 142 CA ARG A 11 20.992 16.007 -1.252 1.00 0.00 C ATOM 143 C ARG A 11 20.266 17.373 -0.958 1.00 0.00 C ATOM 144 O ARG A 11 20.901 18.397 -0.687 1.00 0.00 O ATOM 145 CB ARG A 11 22.380 15.870 -0.565 1.00 0.00 C ATOM 146 CG ARG A 11 22.385 15.993 0.974 1.00 0.00 C ATOM 147 CD ARG A 11 23.815 15.906 1.520 1.00 0.00 C ATOM 148 NE ARG A 11 23.823 16.181 2.982 1.00 0.00 N ATOM 149 CZ ARG A 11 23.964 17.377 3.545 1.00 0.00 C ATOM 150 NH1 ARG A 11 24.128 18.481 2.881 1.00 0.00 N ATOM 151 NH2 ARG A 11 23.939 17.437 4.829 1.00 0.00 N ATOM 0 H ARG A 11 20.691 16.753 -3.192 1.00 0.00 H new ATOM 0 HA ARG A 11 20.440 15.171 -0.822 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.803 14.902 -0.834 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.043 16.633 -0.973 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.935 16.941 1.270 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.775 15.201 1.409 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.227 14.915 1.326 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.454 16.623 1.004 1.00 0.00 H new ATOM 0 HE ARG A 11 23.711 15.383 3.607 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.155 18.464 1.861 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.230 19.365 3.379 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.814 16.586 5.377 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.044 18.336 5.300 1.00 0.00 H new ATOM 164 N CYS A 12 18.933 17.406 -1.059 1.00 0.00 N ATOM 165 CA CYS A 12 18.145 18.657 -1.183 1.00 0.00 C ATOM 166 C CYS A 12 17.471 19.110 0.155 1.00 0.00 C ATOM 167 O CYS A 12 16.629 18.444 0.759 1.00 0.00 O ATOM 168 CB CYS A 12 17.136 18.344 -2.304 1.00 0.00 C ATOM 169 SG CYS A 12 16.117 19.783 -2.663 1.00 0.00 S ATOM 0 H CYS A 12 18.358 16.564 -1.058 1.00 0.00 H new ATOM 0 HA CYS A 12 18.774 19.515 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.669 18.036 -3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.502 17.508 -2.007 1.00 0.00 H new