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+ -147:sc= 0.846 (180deg=0.278) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 13.153 15.160 0.985 1.00 0.00 N ATOM 10 CA CYS A 2 14.423 15.814 1.404 1.00 0.00 C ATOM 11 C CYS A 2 15.176 14.876 2.408 1.00 0.00 C ATOM 12 O CYS A 2 14.998 14.949 3.629 1.00 0.00 O ATOM 13 CB CYS A 2 14.078 17.216 1.951 1.00 0.00 C ATOM 14 SG CYS A 2 15.586 18.143 2.264 1.00 0.00 S ATOM 0 HA CYS A 2 15.115 15.965 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.454 17.751 1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.500 17.124 2.871 1.00 0.00 H new ATOM 19 N CYS A 3 15.960 13.921 1.877 1.00 0.00 N ATOM 20 CA CYS A 3 16.303 12.683 2.618 1.00 0.00 C ATOM 21 C CYS A 3 17.621 12.699 3.470 1.00 0.00 C ATOM 22 O CYS A 3 18.652 13.255 3.083 1.00 0.00 O ATOM 23 CB CYS A 3 16.367 11.578 1.540 1.00 0.00 C ATOM 24 SG CYS A 3 14.792 11.349 0.690 1.00 0.00 S ATOM 0 H CYS A 3 16.368 13.977 0.944 1.00 0.00 H new ATOM 0 HA CYS A 3 15.542 12.531 3.384 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.136 11.831 0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.665 10.638 2.005 1.00 0.00 H new ATOM 29 N SER A 4 17.616 11.930 4.575 1.00 0.00 N ATOM 30 CA SER A 4 18.836 11.189 5.029 1.00 0.00 C ATOM 31 C SER A 4 19.304 10.034 4.077 1.00 0.00 C ATOM 32 O SER A 4 20.509 9.853 3.898 1.00 0.00 O ATOM 33 CB SER A 4 18.583 10.606 6.441 1.00 0.00 C ATOM 34 OG SER A 4 18.715 11.593 7.464 1.00 0.00 O ATOM 0 H SER A 4 16.799 11.798 5.171 1.00 0.00 H new ATOM 0 HA SER A 4 19.642 11.923 5.027 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.582 10.176 6.481 1.00 0.00 H new ATOM 0 HB3 SER A 4 19.286 9.795 6.629 1.00 0.00 H new ATOM 0 HG SER A 4 18.546 11.183 8.338 1.00 0.00 H new ATOM 40 N ASP A 5 18.378 9.253 3.480 1.00 0.00 N ATOM 41 CA ASP A 5 18.704 8.246 2.437 1.00 0.00 C ATOM 42 C ASP A 5 19.472 8.826 1.206 1.00 0.00 C ATOM 43 O ASP A 5 18.943 9.645 0.452 1.00 0.00 O ATOM 44 CB ASP A 5 17.374 7.539 2.063 1.00 0.00 C ATOM 45 CG ASP A 5 17.520 6.406 1.051 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.920 5.282 1.334 1.00 0.00 O ATOM 47 OD2 ASP A 5 17.213 6.805 -0.211 1.00 0.00 O ATOM 0 H ASP A 5 17.384 9.300 3.704 1.00 0.00 H new ATOM 0 HA ASP A 5 19.416 7.523 2.835 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.921 7.141 2.971 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.684 8.281 1.661 1.00 0.00 H new ATOM 53 N LYS A 6 20.703 8.336 1.007 1.00 0.00 N ATOM 54 CA LYS A 6 21.683 8.933 0.053 1.00 0.00 C ATOM 55 C LYS A 6 21.361 8.886 -1.491 1.00 0.00 C ATOM 56 O LYS A 6 22.099 9.483 -2.282 1.00 0.00 O ATOM 57 CB LYS A 6 23.075 8.320 0.399 1.00 0.00 C ATOM 58 CG LYS A 6 23.611 8.433 1.856 1.00 0.00 C ATOM 59 CD LYS A 6 23.774 9.876 2.381 1.00 0.00 C ATOM 60 CE LYS A 6 24.296 10.000 3.823 1.00 0.00 C ATOM 61 NZ LYS A 6 23.277 9.580 4.805 1.00 0.00 N ATOM 0 H LYS A 6 21.060 7.515 1.496 1.00 0.00 H new ATOM 0 HA LYS A 6 21.642 10.011 0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.041 7.261 0.143 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.811 8.783 -0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.933 7.895 2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.577 7.931 1.912 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.455 10.410 1.719 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.809 10.378 2.318 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.191 9.388 3.941 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.587 11.032 4.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.377 10.145 5.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.328 9.725 4.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.407 8.573 5.031 1.00 0.00 H new ATOM 74 N ARG A 7 20.237 8.275 -1.917 1.00 0.00 N ATOM 75 CA ARG A 7 19.601 8.575 -3.234 1.00 0.00 C ATOM 76 C ARG A 7 18.031 8.743 -3.213 1.00 0.00 C ATOM 77 O ARG A 7 17.312 8.294 -4.108 1.00 0.00 O ATOM 78 CB ARG A 7 20.148 7.552 -4.267 1.00 0.00 C ATOM 79 CG ARG A 7 19.923 7.892 -5.768 1.00 0.00 C ATOM 80 CD ARG A 7 20.664 9.133 -6.313 1.00 0.00 C ATOM 81 NE ARG A 7 19.973 10.425 -6.020 1.00 0.00 N ATOM 82 CZ ARG A 7 20.546 11.531 -5.541 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.801 11.637 -5.230 1.00 0.00 N ATOM 84 NH2 ARG A 7 19.807 12.573 -5.391 1.00 0.00 N ATOM 0 H ARG A 7 19.743 7.568 -1.373 1.00 0.00 H new ATOM 0 HA ARG A 7 19.889 9.580 -3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.219 7.438 -4.100 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.689 6.584 -4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.222 7.028 -6.362 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.854 8.035 -5.929 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.666 9.163 -5.886 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.780 9.030 -7.392 1.00 0.00 H new ATOM 0 HE ARG A 7 18.970 10.465 -6.203 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.425 10.838 -5.347 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.164 12.519 -4.869 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.817 12.536 -5.636 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.210 13.436 -5.027 1.00 0.00 H new ATOM 97 N CYS A 8 17.474 9.536 -2.288 1.00 0.00 N ATOM 98 CA CYS A 8 16.535 10.640 -2.672 1.00 0.00 C ATOM 99 C CYS A 8 17.020 12.030 -2.128 1.00 0.00 C ATOM 100 O CYS A 8 16.280 12.808 -1.511 1.00 0.00 O ATOM 101 CB CYS A 8 15.101 10.239 -2.270 1.00 0.00 C ATOM 102 SG CYS A 8 14.928 9.765 -0.534 1.00 0.00 S ATOM 0 H CYS A 8 17.641 9.451 -1.285 1.00 0.00 H new ATOM 0 HA CYS A 8 16.528 10.779 -3.753 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.430 11.073 -2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.778 9.408 -2.897 1.00 0.00 H new ATOM 107 N ALA A 9 18.302 12.349 -2.354 1.00 0.00 N ATOM 108 CA ALA A 9 19.083 13.154 -1.392 1.00 0.00 C ATOM 109 C ALA A 9 19.344 14.618 -1.841 1.00 0.00 C ATOM 110 O ALA A 9 20.462 15.032 -2.161 1.00 0.00 O ATOM 111 CB ALA A 9 20.340 12.316 -1.120 1.00 0.00 C ATOM 0 H ALA A 9 18.821 12.067 -3.186 1.00 0.00 H new ATOM 0 HA ALA A 9 18.529 13.333 -0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.981 12.841 -0.412 1.00 0.00 H new ATOM 0 HB2 ALA A 9 20.051 11.352 -0.702 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.882 12.160 -2.053 1.00 0.00 H new ATOM 117 N TRP A 10 18.294 15.438 -1.720 1.00 0.00 N ATOM 118 CA TRP A 10 18.459 16.855 -1.309 1.00 0.00 C ATOM 119 C TRP A 10 18.474 16.878 0.261 1.00 0.00 C ATOM 120 O TRP A 10 17.453 16.610 0.894 1.00 0.00 O ATOM 121 CB TRP A 10 17.313 17.672 -1.959 1.00 0.00 C ATOM 122 CG TRP A 10 17.460 19.205 -1.971 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.274 20.028 -1.158 1.00 0.00 C ATOM 124 CD2 TRP A 10 16.774 20.082 -2.791 1.00 0.00 C ATOM 125 NE1 TRP A 10 18.111 21.393 -1.456 1.00 0.00 N ATOM 126 CE2 TRP A 10 17.169 21.403 -2.463 1.00 0.00 C ATOM 127 CE3 TRP A 10 15.788 19.856 -3.782 1.00 0.00 C ATOM 128 CZ2 TRP A 10 16.571 22.505 -3.113 1.00 0.00 C ATOM 129 CZ3 TRP A 10 15.224 20.956 -4.422 1.00 0.00 C ATOM 130 CH2 TRP A 10 15.608 22.263 -4.095 1.00 0.00 C ATOM 0 H TRP A 10 17.329 15.159 -1.896 1.00 0.00 H new ATOM 0 HA TRP A 10 19.390 17.312 -1.645 1.00 0.00 H new ATOM 0 HB2 TRP A 10 17.201 17.335 -2.990 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.386 17.426 -1.441 1.00 0.00 H new ATOM 0 HD1 TRP A 10 18.942 19.652 -0.397 1.00 0.00 H new ATOM 0 HE1 TRP A 10 18.581 22.190 -1.027 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.480 18.852 -4.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 16.853 23.515 -2.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 14.476 20.799 -5.185 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.152 23.096 -4.610 1.00 0.00 H new ATOM 141 N ARG A 11 19.644 17.047 0.893 1.00 0.00 N ATOM 142 CA ARG A 11 19.872 16.516 2.272 1.00 0.00 C ATOM 143 C ARG A 11 19.433 17.473 3.436 1.00 0.00 C ATOM 144 O ARG A 11 20.195 18.338 3.886 1.00 0.00 O ATOM 145 CB ARG A 11 21.354 16.062 2.384 1.00 0.00 C ATOM 146 CG ARG A 11 21.699 14.781 1.588 1.00 0.00 C ATOM 147 CD ARG A 11 23.187 14.414 1.687 1.00 0.00 C ATOM 148 NE ARG A 11 23.467 13.149 0.955 1.00 0.00 N ATOM 149 CZ ARG A 11 23.712 13.035 -0.348 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.728 14.027 -1.182 1.00 0.00 N ATOM 151 NH2 ARG A 11 23.940 11.859 -0.814 1.00 0.00 N ATOM 0 H ARG A 11 20.444 17.537 0.492 1.00 0.00 H new ATOM 0 HA ARG A 11 19.210 15.661 2.410 1.00 0.00 H new ATOM 0 HB2 ARG A 11 21.995 16.872 2.038 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.590 15.895 3.435 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.097 13.952 1.960 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.432 14.924 0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 11 23.794 15.220 1.275 1.00 0.00 H new ATOM 0 HD3 ARG A 11 23.471 14.305 2.734 1.00 0.00 H new ATOM 0 HE ARG A 11 23.472 12.289 1.503 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.544 14.974 -0.851 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.924 13.860 -2.169 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.929 11.052 -0.190 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.132 11.733 -1.808 1.00 0.00 H new ATOM 164 N CYS A 12 18.228 17.247 3.987 1.00 0.00 N ATOM 165 CA CYS A 12 17.782 17.876 5.259 1.00 0.00 C ATOM 166 C CYS A 12 18.379 17.207 6.534 1.00 0.00 C ATOM 167 O CYS A 12 18.745 16.032 6.611 1.00 0.00 O ATOM 168 CB CYS A 12 16.243 17.831 5.293 1.00 0.00 C ATOM 169 SG CYS A 12 15.528 18.960 4.083 1.00 0.00 S ATOM 170 OXT CYS A 12 18.428 18.068 7.589 1.00 0.00 O ATOM 0 H CYS A 12 17.533 16.627 3.571 1.00 0.00 H new ATOM 0 HA CYS A 12 18.150 18.902 5.277 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.902 16.815 5.092 1.00 0.00 H new ATOM 0 HB3 CYS A 12 15.891 18.093 6.291 1.00 0.00 H new