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+ -148:sc= 0.963 (180deg=0.387) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 13.074 15.304 0.887 1.00 0.00 N ATOM 10 CA CYS A 2 14.395 15.729 1.426 1.00 0.00 C ATOM 11 C CYS A 2 15.009 14.614 2.346 1.00 0.00 C ATOM 12 O CYS A 2 14.771 14.571 3.559 1.00 0.00 O ATOM 13 CB CYS A 2 14.167 17.088 2.126 1.00 0.00 C ATOM 14 SG CYS A 2 15.739 17.957 2.268 1.00 0.00 S ATOM 0 HA CYS A 2 15.141 15.864 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.457 17.688 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.734 16.933 3.114 1.00 0.00 H new ATOM 19 N CYS A 3 15.702 13.637 1.736 1.00 0.00 N ATOM 20 CA CYS A 3 15.933 12.320 2.378 1.00 0.00 C ATOM 21 C CYS A 3 17.152 12.224 3.357 1.00 0.00 C ATOM 22 O CYS A 3 18.232 12.780 3.130 1.00 0.00 O ATOM 23 CB CYS A 3 16.059 11.280 1.244 1.00 0.00 C ATOM 24 SG CYS A 3 14.602 11.230 0.184 1.00 0.00 S ATOM 0 H CYS A 3 16.111 13.728 0.806 1.00 0.00 H new ATOM 0 HA CYS A 3 15.082 12.135 3.034 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.936 11.512 0.639 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.222 10.293 1.677 1.00 0.00 H new ATOM 29 N SER A 4 17.004 11.380 4.391 1.00 0.00 N ATOM 30 CA SER A 4 18.158 10.616 4.958 1.00 0.00 C ATOM 31 C SER A 4 18.763 9.510 4.021 1.00 0.00 C ATOM 32 O SER A 4 19.966 9.249 4.098 1.00 0.00 O ATOM 33 CB SER A 4 17.731 9.970 6.294 1.00 0.00 C ATOM 34 OG SER A 4 17.516 10.942 7.318 1.00 0.00 O ATOM 0 H SER A 4 16.114 11.202 4.856 1.00 0.00 H new ATOM 0 HA SER A 4 18.953 11.350 5.090 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.817 9.396 6.142 1.00 0.00 H new ATOM 0 HB3 SER A 4 18.499 9.267 6.618 1.00 0.00 H new ATOM 0 HG SER A 4 17.246 10.491 8.145 1.00 0.00 H new ATOM 40 N ASP A 5 17.968 8.845 3.160 1.00 0.00 N ATOM 41 CA ASP A 5 18.488 7.889 2.148 1.00 0.00 C ATOM 42 C ASP A 5 19.239 8.601 0.977 1.00 0.00 C ATOM 43 O ASP A 5 18.652 9.381 0.221 1.00 0.00 O ATOM 44 CB ASP A 5 17.304 7.009 1.678 1.00 0.00 C ATOM 45 CG ASP A 5 17.758 5.719 1.012 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.989 5.607 -0.189 1.00 0.00 O ATOM 47 OD2 ASP A 5 17.935 4.727 1.918 1.00 0.00 O ATOM 0 H ASP A 5 16.954 8.950 3.142 1.00 0.00 H new ATOM 0 HA ASP A 5 19.250 7.251 2.595 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.673 6.768 2.534 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.690 7.577 0.979 1.00 0.00 H new ATOM 53 N LYS A 6 20.544 8.324 0.833 1.00 0.00 N ATOM 54 CA LYS A 6 21.481 9.212 0.080 1.00 0.00 C ATOM 55 C LYS A 6 21.331 9.349 -1.476 1.00 0.00 C ATOM 56 O LYS A 6 22.003 10.199 -2.068 1.00 0.00 O ATOM 57 CB LYS A 6 22.935 8.898 0.532 1.00 0.00 C ATOM 58 CG LYS A 6 23.283 9.088 2.031 1.00 0.00 C ATOM 59 CD LYS A 6 22.983 10.490 2.614 1.00 0.00 C ATOM 60 CE LYS A 6 23.439 10.697 4.066 1.00 0.00 C ATOM 61 NZ LYS A 6 22.647 9.866 4.990 1.00 0.00 N ATOM 0 H LYS A 6 20.988 7.493 1.224 1.00 0.00 H new ATOM 0 HA LYS A 6 21.178 10.221 0.360 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.152 7.863 0.266 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.610 9.525 -0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.731 8.348 2.610 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.343 8.876 2.169 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.466 11.239 1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 6 21.909 10.669 2.556 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.495 10.445 4.159 1.00 0.00 H new ATOM 0 HE3 LYS A 6 23.337 11.748 4.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 22.552 10.356 5.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.703 9.701 4.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.126 8.954 5.135 1.00 0.00 H new ATOM 74 N ARG A 7 20.408 8.619 -2.131 1.00 0.00 N ATOM 75 CA ARG A 7 19.868 9.024 -3.463 1.00 0.00 C ATOM 76 C ARG A 7 18.305 8.952 -3.638 1.00 0.00 C ATOM 77 O ARG A 7 17.779 8.594 -4.695 1.00 0.00 O ATOM 78 CB ARG A 7 20.705 8.315 -4.558 1.00 0.00 C ATOM 79 CG ARG A 7 20.620 8.909 -5.991 1.00 0.00 C ATOM 80 CD ARG A 7 21.084 10.372 -6.166 1.00 0.00 C ATOM 81 NE ARG A 7 20.016 11.374 -5.870 1.00 0.00 N ATOM 82 CZ ARG A 7 20.120 12.408 -5.032 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.164 12.683 -4.313 1.00 0.00 N ATOM 84 NH2 ARG A 7 19.113 13.192 -4.920 1.00 0.00 N ATOM 0 H ARG A 7 20.016 7.749 -1.770 1.00 0.00 H new ATOM 0 HA ARG A 7 19.995 10.102 -3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.750 8.323 -4.247 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.394 7.271 -4.603 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.215 8.282 -6.655 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.586 8.838 -6.328 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.936 10.556 -5.511 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.432 10.515 -7.189 1.00 0.00 H new ATOM 0 HE ARG A 7 19.125 11.257 -6.353 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.990 12.087 -4.364 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.159 13.496 -3.697 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.267 13.016 -5.462 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.157 13.992 -4.289 1.00 0.00 H new ATOM 97 N CYS A 8 17.531 9.481 -2.682 1.00 0.00 N ATOM 98 CA CYS A 8 16.739 10.718 -2.962 1.00 0.00 C ATOM 99 C CYS A 8 17.170 12.002 -2.162 1.00 0.00 C ATOM 100 O CYS A 8 16.392 12.956 -2.048 1.00 0.00 O ATOM 101 CB CYS A 8 15.245 10.377 -2.792 1.00 0.00 C ATOM 102 SG CYS A 8 14.813 9.752 -1.153 1.00 0.00 S ATOM 0 H CYS A 8 17.427 9.102 -1.741 1.00 0.00 H new ATOM 0 HA CYS A 8 16.950 11.014 -3.990 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.654 11.270 -2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.966 9.633 -3.538 1.00 0.00 H new ATOM 107 N ALA A 9 18.407 12.075 -1.637 1.00 0.00 N ATOM 108 CA ALA A 9 18.828 13.157 -0.725 1.00 0.00 C ATOM 109 C ALA A 9 19.215 14.477 -1.459 1.00 0.00 C ATOM 110 O ALA A 9 20.355 14.713 -1.865 1.00 0.00 O ATOM 111 CB ALA A 9 19.934 12.580 0.173 1.00 0.00 C ATOM 0 H ALA A 9 19.139 11.391 -1.831 1.00 0.00 H new ATOM 0 HA ALA A 9 17.990 13.478 -0.106 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.277 13.348 0.866 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.541 11.733 0.735 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.769 12.250 -0.445 1.00 0.00 H new ATOM 117 N TRP A 10 18.251 15.402 -1.503 1.00 0.00 N ATOM 118 CA TRP A 10 18.529 16.805 -1.109 1.00 0.00 C ATOM 119 C TRP A 10 18.766 16.852 0.441 1.00 0.00 C ATOM 120 O TRP A 10 17.875 16.511 1.225 1.00 0.00 O ATOM 121 CB TRP A 10 17.320 17.667 -1.561 1.00 0.00 C ATOM 122 CG TRP A 10 17.541 19.182 -1.473 1.00 0.00 C ATOM 123 CD1 TRP A 10 17.691 19.942 -0.290 1.00 0.00 C ATOM 124 CD2 TRP A 10 17.659 20.089 -2.511 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.912 21.303 -0.569 1.00 0.00 N ATOM 126 CE2 TRP A 10 17.889 21.370 -1.949 1.00 0.00 C ATOM 127 CE3 TRP A 10 17.601 19.923 -3.919 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.075 22.489 -2.787 1.00 0.00 C ATOM 129 CZ3 TRP A 10 17.774 21.047 -4.726 1.00 0.00 C ATOM 130 CH2 TRP A 10 18.016 22.310 -4.170 1.00 0.00 C ATOM 0 H TRP A 10 17.291 15.222 -1.798 1.00 0.00 H new ATOM 0 HA TRP A 10 19.426 17.202 -1.584 1.00 0.00 H new ATOM 0 HB2 TRP A 10 17.073 17.409 -2.591 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.456 17.404 -0.951 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.642 19.528 0.706 1.00 0.00 H new ATOM 0 HE1 TRP A 10 18.056 22.064 0.094 1.00 0.00 H new ATOM 0 HE3 TRP A 10 17.427 18.950 -4.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.260 23.466 -2.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.720 20.942 -5.800 1.00 0.00 H new ATOM 0 HH2 TRP A 10 18.159 23.159 -4.822 1.00 0.00 H new ATOM 141 N ARG A 11 19.981 17.200 0.874 1.00 0.00 N ATOM 142 CA ARG A 11 20.404 16.999 2.288 1.00 0.00 C ATOM 143 C ARG A 11 19.882 18.123 3.251 1.00 0.00 C ATOM 144 O ARG A 11 20.402 19.243 3.273 1.00 0.00 O ATOM 145 CB ARG A 11 21.946 16.801 2.268 1.00 0.00 C ATOM 146 CG ARG A 11 22.384 15.386 1.794 1.00 0.00 C ATOM 147 CD ARG A 11 23.866 15.326 1.400 1.00 0.00 C ATOM 148 NE ARG A 11 24.299 13.965 0.963 1.00 0.00 N ATOM 149 CZ ARG A 11 24.043 13.405 -0.223 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.333 13.952 -1.159 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.543 12.246 -0.465 1.00 0.00 N ATOM 0 H ARG A 11 20.695 17.621 0.280 1.00 0.00 H new ATOM 0 HA ARG A 11 19.943 16.109 2.717 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.392 17.549 1.613 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.340 16.978 3.269 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.194 14.666 2.590 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.773 15.088 0.942 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.051 16.036 0.594 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.475 15.640 2.248 1.00 0.00 H new ATOM 0 HE ARG A 11 24.839 13.413 1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 11 22.924 14.876 -1.015 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.183 13.459 -2.039 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.116 11.781 0.239 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.366 11.791 -1.361 1.00 0.00 H new ATOM 164 N CYS A 12 18.835 17.815 4.036 1.00 0.00 N ATOM 165 CA CYS A 12 18.260 18.737 5.050 1.00 0.00 C ATOM 166 C CYS A 12 19.021 18.705 6.407 1.00 0.00 C ATOM 167 O CYS A 12 19.074 17.729 7.156 1.00 0.00 O ATOM 168 CB CYS A 12 16.771 18.365 5.213 1.00 0.00 C ATOM 169 SG CYS A 12 15.788 19.110 3.896 1.00 0.00 S ATOM 170 OXT CYS A 12 19.615 19.898 6.697 1.00 0.00 O ATOM 0 H CYS A 12 18.356 16.916 3.990 1.00 0.00 H new ATOM 0 HA CYS A 12 18.364 19.766 4.705 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.656 17.281 5.192 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.409 18.706 6.183 1.00 0.00 H new