USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 49:sc= 0.106 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.919 13.526 -4.481 1.00 0.00 N ATOM 2 CA GLY A 1 11.399 14.921 -4.543 1.00 0.00 C ATOM 3 C GLY A 1 12.411 15.961 -4.045 1.00 0.00 C ATOM 4 O GLY A 1 13.327 16.326 -4.783 1.00 0.00 O ATOM 0 H1 GLY A 1 11.192 12.869 -4.830 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.770 13.446 -5.073 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.158 13.288 -3.497 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.123 15.154 -5.571 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.490 14.991 -3.945 1.00 0.00 H new ATOM 9 N CYS A 2 12.263 16.420 -2.799 1.00 0.00 N ATOM 10 CA CYS A 2 13.344 17.142 -2.077 1.00 0.00 C ATOM 11 C CYS A 2 13.670 16.427 -0.725 1.00 0.00 C ATOM 12 O CYS A 2 13.119 16.744 0.334 1.00 0.00 O ATOM 13 CB CYS A 2 12.947 18.621 -1.917 1.00 0.00 C ATOM 14 SG CYS A 2 14.327 19.531 -1.184 1.00 0.00 S ATOM 0 H CYS A 2 11.406 16.310 -2.257 1.00 0.00 H new ATOM 0 HA CYS A 2 14.269 17.121 -2.653 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.688 19.047 -2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.063 18.706 -1.285 1.00 0.00 H new ATOM 19 N CYS A 3 14.560 15.428 -0.771 1.00 0.00 N ATOM 20 CA CYS A 3 15.068 14.729 0.434 1.00 0.00 C ATOM 21 C CYS A 3 16.500 15.189 0.838 1.00 0.00 C ATOM 22 O CYS A 3 17.394 15.280 -0.010 1.00 0.00 O ATOM 23 CB CYS A 3 15.047 13.223 0.107 1.00 0.00 C ATOM 24 SG CYS A 3 16.270 12.817 -1.152 1.00 0.00 S ATOM 0 H CYS A 3 14.954 15.075 -1.643 1.00 0.00 H new ATOM 0 HA CYS A 3 14.437 14.965 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.247 12.648 1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.054 12.937 -0.240 1.00 0.00 H new ATOM 29 N SER A 4 16.765 15.366 2.144 1.00 0.00 N ATOM 30 CA SER A 4 18.163 15.501 2.657 1.00 0.00 C ATOM 31 C SER A 4 18.911 14.124 2.748 1.00 0.00 C ATOM 32 O SER A 4 19.143 13.563 3.823 1.00 0.00 O ATOM 33 CB SER A 4 18.111 16.308 3.976 1.00 0.00 C ATOM 34 OG SER A 4 17.389 15.629 5.004 1.00 0.00 O ATOM 0 H SER A 4 16.047 15.420 2.866 1.00 0.00 H new ATOM 0 HA SER A 4 18.777 16.057 1.949 1.00 0.00 H new ATOM 0 HB2 SER A 4 19.127 16.504 4.319 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.646 17.276 3.788 1.00 0.00 H new ATOM 0 HG SER A 4 17.711 14.706 5.075 1.00 0.00 H new ATOM 40 N ASP A 5 19.239 13.551 1.579 1.00 0.00 N ATOM 41 CA ASP A 5 19.795 12.176 1.437 1.00 0.00 C ATOM 42 C ASP A 5 20.300 11.986 -0.039 1.00 0.00 C ATOM 43 O ASP A 5 19.703 12.496 -0.995 1.00 0.00 O ATOM 44 CB ASP A 5 18.728 11.107 1.836 1.00 0.00 C ATOM 45 CG ASP A 5 19.294 9.858 2.489 1.00 0.00 C ATOM 46 OD1 ASP A 5 19.189 9.618 3.687 1.00 0.00 O ATOM 47 OD2 ASP A 5 19.919 9.042 1.602 1.00 0.00 O ATOM 0 H ASP A 5 19.127 14.030 0.685 1.00 0.00 H new ATOM 0 HA ASP A 5 20.639 12.041 2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.012 11.565 2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.175 10.815 0.943 1.00 0.00 H new ATOM 53 N LYS A 6 21.395 11.237 -0.226 1.00 0.00 N ATOM 54 CA LYS A 6 22.132 11.169 -1.522 1.00 0.00 C ATOM 55 C LYS A 6 21.357 10.648 -2.786 1.00 0.00 C ATOM 56 O LYS A 6 21.258 11.363 -3.786 1.00 0.00 O ATOM 57 CB LYS A 6 23.427 10.368 -1.201 1.00 0.00 C ATOM 58 CG LYS A 6 24.523 10.331 -2.289 1.00 0.00 C ATOM 59 CD LYS A 6 25.141 11.689 -2.690 1.00 0.00 C ATOM 60 CE LYS A 6 25.703 12.512 -1.515 1.00 0.00 C ATOM 61 NZ LYS A 6 26.492 13.644 -2.037 1.00 0.00 N ATOM 0 H LYS A 6 21.804 10.658 0.507 1.00 0.00 H new ATOM 0 HA LYS A 6 22.328 12.185 -1.865 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.865 10.784 -0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.141 9.341 -0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.326 9.680 -1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.102 9.871 -3.183 1.00 0.00 H new ATOM 0 HD2 LYS A 6 25.942 11.511 -3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.382 12.282 -3.201 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.887 12.880 -0.893 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.327 11.882 -0.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 26.871 14.199 -1.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 27.279 13.282 -2.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 25.883 14.250 -2.623 1.00 0.00 H new ATOM 74 N ARG A 7 20.848 9.408 -2.782 1.00 0.00 N ATOM 75 CA ARG A 7 20.245 8.778 -3.999 1.00 0.00 C ATOM 76 C ARG A 7 18.792 9.206 -4.380 1.00 0.00 C ATOM 77 O ARG A 7 18.501 9.330 -5.574 1.00 0.00 O ATOM 78 CB ARG A 7 20.427 7.241 -3.889 1.00 0.00 C ATOM 79 CG ARG A 7 21.851 6.777 -4.275 1.00 0.00 C ATOM 80 CD ARG A 7 22.212 5.350 -3.841 1.00 0.00 C ATOM 81 NE ARG A 7 22.808 5.400 -2.482 1.00 0.00 N ATOM 82 CZ ARG A 7 23.481 4.419 -1.899 1.00 0.00 C ATOM 83 NH1 ARG A 7 23.691 3.257 -2.437 1.00 0.00 N ATOM 84 NH2 ARG A 7 23.972 4.658 -0.741 1.00 0.00 N ATOM 0 H ARG A 7 20.835 8.809 -1.957 1.00 0.00 H new ATOM 0 HA ARG A 7 20.793 9.173 -4.854 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.212 6.926 -2.868 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.701 6.747 -4.535 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.959 6.849 -5.357 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.572 7.467 -3.836 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.323 4.719 -3.840 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.916 4.908 -4.546 1.00 0.00 H new ATOM 0 HE ARG A 7 22.689 6.263 -1.952 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.328 3.053 -3.368 1.00 0.00 H new ATOM 0 HH12 ARG A 7 24.219 2.548 -1.929 1.00 0.00 H new ATOM 0 HH21 ARG A 7 23.837 5.572 -0.308 1.00 0.00 H new ATOM 0 HH22 ARG A 7 24.498 3.935 -0.251 1.00 0.00 H new ATOM 97 N CYS A 8 17.894 9.460 -3.418 1.00 0.00 N ATOM 98 CA CYS A 8 16.525 9.977 -3.690 1.00 0.00 C ATOM 99 C CYS A 8 16.391 11.342 -4.454 1.00 0.00 C ATOM 100 O CYS A 8 15.616 11.413 -5.414 1.00 0.00 O ATOM 101 CB CYS A 8 15.792 9.946 -2.336 1.00 0.00 C ATOM 102 SG CYS A 8 16.699 10.869 -1.080 1.00 0.00 S ATOM 0 H CYS A 8 18.086 9.316 -2.427 1.00 0.00 H new ATOM 0 HA CYS A 8 16.062 9.328 -4.433 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.794 10.368 -2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.666 8.913 -2.012 1.00 0.00 H new ATOM 107 N ALA A 9 17.138 12.394 -4.080 1.00 0.00 N ATOM 108 CA ALA A 9 17.117 13.710 -4.776 1.00 0.00 C ATOM 109 C ALA A 9 18.456 14.484 -4.550 1.00 0.00 C ATOM 110 O ALA A 9 18.592 15.192 -3.549 1.00 0.00 O ATOM 111 CB ALA A 9 15.897 14.507 -4.270 1.00 0.00 C ATOM 0 H ALA A 9 17.778 12.365 -3.286 1.00 0.00 H new ATOM 0 HA ALA A 9 17.026 13.564 -5.852 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.863 15.476 -4.768 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.984 13.954 -4.490 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.980 14.655 -3.193 1.00 0.00 H new ATOM 117 N TRP A 10 19.434 14.354 -5.473 1.00 0.00 N ATOM 118 CA TRP A 10 20.771 15.034 -5.403 1.00 0.00 C ATOM 119 C TRP A 10 21.508 15.057 -4.010 1.00 0.00 C ATOM 120 O TRP A 10 22.187 14.098 -3.635 1.00 0.00 O ATOM 121 CB TRP A 10 20.787 16.337 -6.272 1.00 0.00 C ATOM 122 CG TRP A 10 19.849 17.501 -5.893 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.487 17.592 -6.252 1.00 0.00 C ATOM 124 CD2 TRP A 10 20.123 18.675 -5.207 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.901 18.789 -5.798 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.929 19.440 -5.150 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.315 19.173 -4.623 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.919 20.699 -4.514 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.277 20.410 -3.978 1.00 0.00 C ATOM 130 CH2 TRP A 10 20.097 21.163 -3.928 1.00 0.00 C ATOM 0 H TRP A 10 19.328 13.770 -6.302 1.00 0.00 H new ATOM 0 HA TRP A 10 21.478 14.360 -5.887 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.807 16.722 -6.269 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.558 16.051 -7.298 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.957 16.833 -6.809 1.00 0.00 H new ATOM 0 HE1 TRP A 10 16.938 19.102 -5.920 1.00 0.00 H new ATOM 0 HE3 TRP A 10 22.233 18.607 -4.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.017 21.292 -4.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.172 20.793 -3.510 1.00 0.00 H new ATOM 0 HH2 TRP A 10 20.099 22.120 -3.427 1.00 0.00 H new ATOM 141 N ARG A 11 21.371 16.145 -3.251 1.00 0.00 N ATOM 142 CA ARG A 11 21.321 16.114 -1.762 1.00 0.00 C ATOM 143 C ARG A 11 20.461 17.351 -1.305 1.00 0.00 C ATOM 144 O ARG A 11 20.982 18.353 -0.804 1.00 0.00 O ATOM 145 CB ARG A 11 22.770 16.062 -1.197 1.00 0.00 C ATOM 146 CG ARG A 11 22.885 15.976 0.343 1.00 0.00 C ATOM 147 CD ARG A 11 24.359 15.938 0.775 1.00 0.00 C ATOM 148 NE ARG A 11 24.501 16.060 2.252 1.00 0.00 N ATOM 149 CZ ARG A 11 24.738 17.197 2.912 1.00 0.00 C ATOM 150 NH1 ARG A 11 24.782 18.371 2.362 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.929 17.123 4.179 1.00 0.00 N ATOM 0 H ARG A 11 21.290 17.085 -3.640 1.00 0.00 H new ATOM 0 HA ARG A 11 20.838 15.222 -1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.279 15.201 -1.630 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.304 16.950 -1.534 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.389 16.833 0.798 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.372 15.084 0.702 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.813 15.005 0.441 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.902 16.748 0.289 1.00 0.00 H new ATOM 0 HE ARG A 11 24.410 15.207 2.804 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.630 18.470 1.358 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.969 19.195 2.933 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.897 16.218 4.648 1.00 0.00 H new ATOM 0 HH22 ARG A 11 25.113 17.970 4.717 1.00 0.00 H new ATOM 164 N CYS A 12 19.133 17.305 -1.504 1.00 0.00 N ATOM 165 CA CYS A 12 18.257 18.506 -1.432 1.00 0.00 C ATOM 166 C CYS A 12 17.997 19.026 0.018 1.00 0.00 C ATOM 167 O CYS A 12 17.593 18.310 0.931 1.00 0.00 O ATOM 168 CB CYS A 12 16.962 18.118 -2.172 1.00 0.00 C ATOM 169 SG CYS A 12 15.900 19.559 -2.432 1.00 0.00 S ATOM 0 H CYS A 12 18.631 16.444 -1.719 1.00 0.00 H new ATOM 0 HA CYS A 12 18.748 19.358 -1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.210 17.668 -3.133 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.423 17.365 -1.597 1.00 0.00 H new HETATM 174 N NH2 A 13 18.246 20.284 0.306 1.00 0.00 N TER 177 NH2 A 13