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 47:sc= 0.0406 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 12.304 16.422 -2.825 1.00 0.00 N ATOM 10 CA CYS A 2 13.348 17.084 -1.998 1.00 0.00 C ATOM 11 C CYS A 2 13.617 16.339 -0.648 1.00 0.00 C ATOM 12 O CYS A 2 13.330 16.841 0.443 1.00 0.00 O ATOM 13 CB CYS A 2 12.967 18.567 -1.836 1.00 0.00 C ATOM 14 SG CYS A 2 14.322 19.411 -0.997 1.00 0.00 S ATOM 0 HA CYS A 2 14.310 17.032 -2.507 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.782 19.020 -2.810 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.046 18.662 -1.261 1.00 0.00 H new ATOM 19 N CYS A 3 14.243 15.154 -0.722 1.00 0.00 N ATOM 20 CA CYS A 3 14.820 14.476 0.464 1.00 0.00 C ATOM 21 C CYS A 3 16.269 14.975 0.779 1.00 0.00 C ATOM 22 O CYS A 3 17.106 15.111 -0.121 1.00 0.00 O ATOM 23 CB CYS A 3 14.784 12.958 0.184 1.00 0.00 C ATOM 24 SG CYS A 3 16.088 12.496 -0.972 1.00 0.00 S ATOM 0 H CYS A 3 14.366 14.638 -1.593 1.00 0.00 H new ATOM 0 HA CYS A 3 14.235 14.712 1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.906 12.408 1.117 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.813 12.681 -0.225 1.00 0.00 H new ATOM 29 N SER A 4 16.599 15.174 2.062 1.00 0.00 N ATOM 30 CA SER A 4 17.994 15.470 2.503 1.00 0.00 C ATOM 31 C SER A 4 18.912 14.197 2.542 1.00 0.00 C ATOM 32 O SER A 4 19.235 13.643 3.599 1.00 0.00 O ATOM 33 CB SER A 4 17.884 16.242 3.837 1.00 0.00 C ATOM 34 OG SER A 4 17.225 15.492 4.864 1.00 0.00 O ATOM 0 H SER A 4 15.924 15.138 2.826 1.00 0.00 H new ATOM 0 HA SER A 4 18.511 16.096 1.775 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.883 16.513 4.177 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.341 17.172 3.669 1.00 0.00 H new ATOM 0 HG SER A 4 17.590 14.583 4.891 1.00 0.00 H new ATOM 40 N ASP A 5 19.278 13.705 1.348 1.00 0.00 N ATOM 41 CA ASP A 5 19.849 12.344 1.147 1.00 0.00 C ATOM 42 C ASP A 5 20.526 12.228 -0.261 1.00 0.00 C ATOM 43 O ASP A 5 20.115 12.869 -1.235 1.00 0.00 O ATOM 44 CB ASP A 5 18.726 11.266 1.295 1.00 0.00 C ATOM 45 CG ASP A 5 18.963 10.255 2.398 1.00 0.00 C ATOM 46 OD1 ASP A 5 18.372 10.275 3.470 1.00 0.00 O ATOM 47 OD2 ASP A 5 19.886 9.318 2.046 1.00 0.00 O ATOM 0 H ASP A 5 19.189 14.237 0.482 1.00 0.00 H new ATOM 0 HA ASP A 5 20.610 12.173 1.908 1.00 0.00 H new ATOM 0 HB2 ASP A 5 17.778 11.771 1.481 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.624 10.735 0.349 1.00 0.00 H new ATOM 53 N LYS A 6 21.525 11.345 -0.374 1.00 0.00 N ATOM 54 CA LYS A 6 22.300 11.143 -1.631 1.00 0.00 C ATOM 55 C LYS A 6 21.522 10.521 -2.848 1.00 0.00 C ATOM 56 O LYS A 6 21.499 11.112 -3.930 1.00 0.00 O ATOM 57 CB LYS A 6 23.555 10.340 -1.187 1.00 0.00 C ATOM 58 CG LYS A 6 24.667 10.127 -2.236 1.00 0.00 C ATOM 59 CD LYS A 6 25.326 11.396 -2.811 1.00 0.00 C ATOM 60 CE LYS A 6 25.938 12.346 -1.765 1.00 0.00 C ATOM 61 NZ LYS A 6 26.762 13.353 -2.462 1.00 0.00 N ATOM 0 H LYS A 6 21.828 10.746 0.394 1.00 0.00 H new ATOM 0 HA LYS A 6 22.557 12.106 -2.072 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.994 10.848 -0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.224 9.360 -0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.447 9.512 -1.786 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.249 9.555 -3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 6 26.108 11.096 -3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.580 11.945 -3.386 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.150 12.834 -1.192 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.547 11.785 -1.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.181 14.001 -1.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 27.520 12.876 -2.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 26.166 13.893 -3.122 1.00 0.00 H new ATOM 74 N ARG A 7 20.906 9.337 -2.697 1.00 0.00 N ATOM 75 CA ARG A 7 20.223 8.623 -3.819 1.00 0.00 C ATOM 76 C ARG A 7 18.816 9.172 -4.236 1.00 0.00 C ATOM 77 O ARG A 7 18.564 9.322 -5.437 1.00 0.00 O ATOM 78 CB ARG A 7 20.188 7.105 -3.497 1.00 0.00 C ATOM 79 CG ARG A 7 21.546 6.383 -3.649 1.00 0.00 C ATOM 80 CD ARG A 7 21.518 4.924 -3.158 1.00 0.00 C ATOM 81 NE ARG A 7 21.939 4.854 -1.732 1.00 0.00 N ATOM 82 CZ ARG A 7 23.074 4.327 -1.283 1.00 0.00 C ATOM 83 NH1 ARG A 7 23.975 3.766 -2.027 1.00 0.00 N ATOM 84 NH2 ARG A 7 23.295 4.376 -0.021 1.00 0.00 N ATOM 0 H ARG A 7 20.860 8.841 -1.807 1.00 0.00 H new ATOM 0 HA ARG A 7 20.820 8.816 -4.710 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.833 6.972 -2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.461 6.625 -4.152 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.844 6.401 -4.697 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.306 6.932 -3.093 1.00 0.00 H new ATOM 0 HD2 ARG A 7 20.514 4.514 -3.269 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.181 4.313 -3.771 1.00 0.00 H new ATOM 0 HE ARG A 7 21.301 5.245 -1.039 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.838 3.706 -3.036 1.00 0.00 H new ATOM 0 HH12 ARG A 7 24.821 3.385 -1.604 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.611 4.809 0.600 1.00 0.00 H new ATOM 0 HH22 ARG A 7 24.155 3.982 0.362 1.00 0.00 H new ATOM 97 N CYS A 8 17.896 9.450 -3.296 1.00 0.00 N ATOM 98 CA CYS A 8 16.512 9.901 -3.620 1.00 0.00 C ATOM 99 C CYS A 8 16.328 11.303 -4.301 1.00 0.00 C ATOM 100 O CYS A 8 15.491 11.416 -5.202 1.00 0.00 O ATOM 101 CB CYS A 8 15.656 9.724 -2.353 1.00 0.00 C ATOM 102 SG CYS A 8 16.398 10.525 -0.922 1.00 0.00 S ATOM 0 H CYS A 8 18.079 9.372 -2.295 1.00 0.00 H new ATOM 0 HA CYS A 8 16.170 9.262 -4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.663 10.138 -2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.527 8.661 -2.148 1.00 0.00 H new ATOM 107 N ALA A 9 17.089 12.348 -3.932 1.00 0.00 N ATOM 108 CA ALA A 9 17.015 13.682 -4.587 1.00 0.00 C ATOM 109 C ALA A 9 18.349 14.482 -4.441 1.00 0.00 C ATOM 110 O ALA A 9 18.477 15.315 -3.541 1.00 0.00 O ATOM 111 CB ALA A 9 15.808 14.442 -3.994 1.00 0.00 C ATOM 0 H ALA A 9 17.772 12.301 -3.176 1.00 0.00 H new ATOM 0 HA ALA A 9 16.872 13.556 -5.660 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.733 15.425 -4.459 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.894 13.879 -4.185 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.944 14.559 -2.919 1.00 0.00 H new ATOM 117 N TRP A 10 19.325 14.258 -5.347 1.00 0.00 N ATOM 118 CA TRP A 10 20.643 14.975 -5.363 1.00 0.00 C ATOM 119 C TRP A 10 21.418 15.031 -3.995 1.00 0.00 C ATOM 120 O TRP A 10 22.081 14.066 -3.607 1.00 0.00 O ATOM 121 CB TRP A 10 20.586 16.260 -6.261 1.00 0.00 C ATOM 122 CG TRP A 10 19.722 17.457 -5.816 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.321 17.559 -5.959 1.00 0.00 C ATOM 124 CD2 TRP A 10 20.112 18.638 -5.195 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.823 18.767 -5.431 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.950 19.414 -4.960 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.380 19.101 -4.756 1.00 0.00 C ATOM 128 CZ2 TRP A 10 19.045 20.646 -4.278 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.448 20.317 -4.077 1.00 0.00 C ATOM 130 CH2 TRP A 10 20.298 21.079 -3.839 1.00 0.00 C ATOM 0 H TRP A 10 19.232 13.573 -6.097 1.00 0.00 H new ATOM 0 HA TRP A 10 21.357 14.337 -5.884 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.608 16.621 -6.381 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.238 15.954 -7.248 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.704 16.801 -6.419 1.00 0.00 H new ATOM 0 HE1 TRP A 10 16.856 19.089 -5.403 1.00 0.00 H new ATOM 0 HE3 TRP A 10 22.273 18.524 -4.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.164 21.244 -4.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.405 20.677 -3.729 1.00 0.00 H new ATOM 0 HH2 TRP A 10 20.381 22.016 -3.308 1.00 0.00 H new ATOM 141 N ARG A 11 21.306 16.139 -3.258 1.00 0.00 N ATOM 142 CA ARG A 11 21.409 16.152 -1.775 1.00 0.00 C ATOM 143 C ARG A 11 20.534 17.346 -1.243 1.00 0.00 C ATOM 144 O ARG A 11 21.053 18.382 -0.809 1.00 0.00 O ATOM 145 CB ARG A 11 22.909 16.204 -1.376 1.00 0.00 C ATOM 146 CG ARG A 11 23.182 15.929 0.118 1.00 0.00 C ATOM 147 CD ARG A 11 24.680 16.058 0.428 1.00 0.00 C ATOM 148 NE ARG A 11 24.948 15.789 1.862 1.00 0.00 N ATOM 149 CZ ARG A 11 24.957 16.694 2.832 1.00 0.00 C ATOM 150 NH1 ARG A 11 24.656 17.949 2.681 1.00 0.00 N ATOM 151 NH2 ARG A 11 25.277 16.280 4.001 1.00 0.00 N ATOM 0 H ARG A 11 21.141 17.061 -3.663 1.00 0.00 H new ATOM 0 HA ARG A 11 21.016 15.247 -1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.457 15.475 -1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.306 17.187 -1.630 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.617 16.631 0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.836 14.928 0.378 1.00 0.00 H new ATOM 0 HD2 ARG A 11 25.245 15.359 -0.189 1.00 0.00 H new ATOM 0 HD3 ARG A 11 25.024 17.060 0.171 1.00 0.00 H new ATOM 0 HE ARG A 11 25.143 14.823 2.125 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.388 18.302 1.762 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.688 18.581 3.481 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.509 15.298 4.148 1.00 0.00 H new ATOM 0 HH22 ARG A 11 25.300 16.933 4.784 1.00 0.00 H new ATOM 164 N CYS A 12 19.195 17.240 -1.298 1.00 0.00 N ATOM 165 CA CYS A 12 18.300 18.428 -1.249 1.00 0.00 C ATOM 166 C CYS A 12 18.080 19.034 0.173 1.00 0.00 C ATOM 167 O CYS A 12 17.465 18.455 1.064 1.00 0.00 O ATOM 168 CB CYS A 12 16.979 18.009 -1.920 1.00 0.00 C ATOM 169 SG CYS A 12 15.940 19.459 -2.183 1.00 0.00 S ATOM 0 H CYS A 12 18.702 16.350 -1.376 1.00 0.00 H new ATOM 0 HA CYS A 12 18.779 19.250 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.184 17.519 -2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.457 17.285 -1.295 1.00 0.00 H new