USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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 1 GLY N :NH3+ -128:sc= 0.853 (180deg=0.00412) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -146:sc= 0.831 (180deg=0.275) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.543 12.568 -0.346 1.00 0.00 N ATOM 2 CA GLY A 1 11.553 14.032 -0.608 1.00 0.00 C ATOM 3 C GLY A 1 12.913 14.694 -0.338 1.00 0.00 C ATOM 4 O GLY A 1 13.836 14.575 -1.148 1.00 0.00 O ATOM 0 H1 GLY A 1 11.170 12.069 -1.178 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.512 12.243 -0.153 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.940 12.367 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.271 14.209 -1.646 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.796 14.509 0.014 1.00 0.00 H new ATOM 9 N CYS A 2 13.045 15.370 0.809 1.00 0.00 N ATOM 10 CA CYS A 2 14.362 15.862 1.305 1.00 0.00 C ATOM 11 C CYS A 2 15.057 14.797 2.221 1.00 0.00 C ATOM 12 O CYS A 2 15.001 14.866 3.455 1.00 0.00 O ATOM 13 CB CYS A 2 14.083 17.210 2.004 1.00 0.00 C ATOM 14 SG CYS A 2 15.632 18.104 2.231 1.00 0.00 S ATOM 0 H CYS A 2 12.261 15.596 1.422 1.00 0.00 H new ATOM 0 HA CYS A 2 15.075 16.019 0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.392 17.805 1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.605 17.039 2.969 1.00 0.00 H new ATOM 19 N CYS A 3 15.632 13.744 1.619 1.00 0.00 N ATOM 20 CA CYS A 3 15.966 12.505 2.362 1.00 0.00 C ATOM 21 C CYS A 3 17.279 12.560 3.214 1.00 0.00 C ATOM 22 O CYS A 3 18.296 13.139 2.822 1.00 0.00 O ATOM 23 CB CYS A 3 16.040 11.360 1.329 1.00 0.00 C ATOM 24 SG CYS A 3 14.593 11.295 0.256 1.00 0.00 S ATOM 0 H CYS A 3 15.876 13.719 0.629 1.00 0.00 H new ATOM 0 HA CYS A 3 15.182 12.352 3.104 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.934 11.484 0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.141 10.410 1.853 1.00 0.00 H new ATOM 29 N SER A 4 17.279 11.825 4.336 1.00 0.00 N ATOM 30 CA SER A 4 18.528 11.173 4.842 1.00 0.00 C ATOM 31 C SER A 4 19.060 9.975 3.975 1.00 0.00 C ATOM 32 O SER A 4 20.273 9.797 3.874 1.00 0.00 O ATOM 33 CB SER A 4 18.304 10.736 6.303 1.00 0.00 C ATOM 34 OG SER A 4 18.108 11.876 7.140 1.00 0.00 O ATOM 0 H SER A 4 16.453 11.660 4.911 1.00 0.00 H new ATOM 0 HA SER A 4 19.316 11.923 4.770 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.436 10.079 6.364 1.00 0.00 H new ATOM 0 HB3 SER A 4 19.163 10.163 6.653 1.00 0.00 H new ATOM 0 HG SER A 4 17.965 11.583 8.064 1.00 0.00 H new ATOM 40 N ASP A 5 18.181 9.178 3.329 1.00 0.00 N ATOM 41 CA ASP A 5 18.578 8.168 2.311 1.00 0.00 C ATOM 42 C ASP A 5 19.320 8.776 1.074 1.00 0.00 C ATOM 43 O ASP A 5 18.744 9.543 0.301 1.00 0.00 O ATOM 44 CB ASP A 5 17.286 7.385 1.952 1.00 0.00 C ATOM 45 CG ASP A 5 17.494 6.270 0.939 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.809 5.122 1.238 1.00 0.00 O ATOM 47 OD2 ASP A 5 17.334 6.714 -0.336 1.00 0.00 O ATOM 0 H ASP A 5 17.175 9.213 3.495 1.00 0.00 H new ATOM 0 HA ASP A 5 19.330 7.491 2.717 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.868 6.959 2.864 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.548 8.084 1.559 1.00 0.00 H new ATOM 53 N LYS A 6 20.589 8.390 0.892 1.00 0.00 N ATOM 54 CA LYS A 6 21.579 9.150 0.071 1.00 0.00 C ATOM 55 C LYS A 6 21.289 9.378 -1.453 1.00 0.00 C ATOM 56 O LYS A 6 21.808 10.338 -2.029 1.00 0.00 O ATOM 57 CB LYS A 6 22.977 8.514 0.325 1.00 0.00 C ATOM 58 CG LYS A 6 23.499 8.465 1.787 1.00 0.00 C ATOM 59 CD LYS A 6 23.701 9.841 2.463 1.00 0.00 C ATOM 60 CE LYS A 6 24.122 9.770 3.939 1.00 0.00 C ATOM 61 NZ LYS A 6 23.000 9.323 4.789 1.00 0.00 N ATOM 0 H LYS A 6 20.973 7.541 1.306 1.00 0.00 H new ATOM 0 HA LYS A 6 21.512 10.181 0.417 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.954 7.493 -0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.707 9.061 -0.272 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.798 7.884 2.386 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.449 7.930 1.799 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.458 10.396 1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.773 10.407 2.390 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.962 9.084 4.049 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.466 10.750 4.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.057 9.793 5.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.099 9.568 4.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.053 8.293 4.920 1.00 0.00 H new ATOM 74 N ARG A 7 20.425 8.567 -2.088 1.00 0.00 N ATOM 75 CA ARG A 7 19.739 8.963 -3.350 1.00 0.00 C ATOM 76 C ARG A 7 18.182 8.754 -3.328 1.00 0.00 C ATOM 77 O ARG A 7 17.579 8.134 -4.206 1.00 0.00 O ATOM 78 CB ARG A 7 20.482 8.277 -4.521 1.00 0.00 C ATOM 79 CG ARG A 7 20.174 8.828 -5.940 1.00 0.00 C ATOM 80 CD ARG A 7 20.807 10.197 -6.269 1.00 0.00 C ATOM 81 NE ARG A 7 19.959 11.338 -5.812 1.00 0.00 N ATOM 82 CZ ARG A 7 20.368 12.371 -5.076 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.573 12.524 -4.620 1.00 0.00 N ATOM 84 NH2 ARG A 7 19.509 13.285 -4.791 1.00 0.00 N ATOM 0 H ARG A 7 20.180 7.634 -1.756 1.00 0.00 H new ATOM 0 HA ARG A 7 19.804 10.043 -3.484 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.554 8.363 -4.345 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.240 7.214 -4.505 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.518 8.101 -6.676 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.093 8.910 -6.053 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.787 10.264 -5.797 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.965 10.273 -7.345 1.00 0.00 H new ATOM 0 HE ARG A 7 18.977 11.326 -6.088 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.286 11.823 -4.819 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.807 13.345 -4.062 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.549 13.205 -5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.788 14.090 -4.230 1.00 0.00 H new ATOM 97 N CYS A 8 17.466 9.391 -2.400 1.00 0.00 N ATOM 98 CA CYS A 8 16.658 10.590 -2.776 1.00 0.00 C ATOM 99 C CYS A 8 17.056 11.918 -2.031 1.00 0.00 C ATOM 100 O CYS A 8 16.211 12.778 -1.757 1.00 0.00 O ATOM 101 CB CYS A 8 15.175 10.190 -2.629 1.00 0.00 C ATOM 102 SG CYS A 8 14.708 9.702 -0.954 1.00 0.00 S ATOM 0 H CYS A 8 17.417 9.124 -1.417 1.00 0.00 H new ATOM 0 HA CYS A 8 16.869 10.865 -3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.551 11.028 -2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.963 9.365 -3.309 1.00 0.00 H new ATOM 107 N ALA A 9 18.349 12.113 -1.707 1.00 0.00 N ATOM 108 CA ALA A 9 18.786 13.174 -0.777 1.00 0.00 C ATOM 109 C ALA A 9 19.135 14.518 -1.482 1.00 0.00 C ATOM 110 O ALA A 9 20.266 14.806 -1.886 1.00 0.00 O ATOM 111 CB ALA A 9 19.921 12.577 0.069 1.00 0.00 C ATOM 0 H ALA A 9 19.113 11.547 -2.077 1.00 0.00 H new ATOM 0 HA ALA A 9 17.967 13.474 -0.124 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.280 13.325 0.776 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.550 11.710 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.739 12.272 -0.583 1.00 0.00 H new ATOM 117 N TRP A 10 18.154 15.426 -1.506 1.00 0.00 N ATOM 118 CA TRP A 10 18.407 16.828 -1.074 1.00 0.00 C ATOM 119 C TRP A 10 18.609 16.849 0.483 1.00 0.00 C ATOM 120 O TRP A 10 17.693 16.508 1.234 1.00 0.00 O ATOM 121 CB TRP A 10 17.221 17.695 -1.571 1.00 0.00 C ATOM 122 CG TRP A 10 17.542 19.192 -1.624 1.00 0.00 C ATOM 123 CD1 TRP A 10 17.558 20.084 -0.530 1.00 0.00 C ATOM 124 CD2 TRP A 10 17.933 19.938 -2.720 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.960 21.378 -0.919 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.197 21.258 -2.278 1.00 0.00 C ATOM 127 CE3 TRP A 10 18.098 19.591 -4.088 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.651 22.232 -3.194 1.00 0.00 C ATOM 129 CZ3 TRP A 10 18.531 20.578 -4.974 1.00 0.00 C ATOM 130 CH2 TRP A 10 18.815 21.875 -4.533 1.00 0.00 C ATOM 0 H TRP A 10 17.199 15.236 -1.809 1.00 0.00 H new ATOM 0 HA TRP A 10 19.317 17.245 -1.504 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.926 17.359 -2.565 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.365 17.537 -0.915 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.295 19.809 0.481 1.00 0.00 H new ATOM 0 HE1 TRP A 10 18.054 22.209 -0.335 1.00 0.00 H new ATOM 0 HE3 TRP A 10 17.893 18.588 -4.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.868 23.237 -2.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.649 20.336 -6.020 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.167 22.612 -5.240 1.00 0.00 H new ATOM 141 N ARG A 11 19.833 17.121 0.958 1.00 0.00 N ATOM 142 CA ARG A 11 20.268 16.705 2.323 1.00 0.00 C ATOM 143 C ARG A 11 19.788 17.688 3.446 1.00 0.00 C ATOM 144 O ARG A 11 20.491 18.626 3.838 1.00 0.00 O ATOM 145 CB ARG A 11 21.808 16.459 2.278 1.00 0.00 C ATOM 146 CG ARG A 11 22.219 15.129 1.589 1.00 0.00 C ATOM 147 CD ARG A 11 23.725 14.983 1.299 1.00 0.00 C ATOM 148 NE ARG A 11 24.103 13.606 0.855 1.00 0.00 N ATOM 149 CZ ARG A 11 23.801 13.035 -0.312 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.139 13.607 -1.265 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.207 11.837 -0.518 1.00 0.00 N ATOM 0 H ARG A 11 20.545 17.624 0.429 1.00 0.00 H new ATOM 0 HA ARG A 11 19.782 15.771 2.607 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.282 17.289 1.754 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.195 16.463 3.297 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.904 14.298 2.220 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.673 15.040 0.650 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.012 15.699 0.529 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.289 15.237 2.197 1.00 0.00 H new ATOM 0 HE ARG A 11 24.647 13.046 1.511 1.00 0.00 H new ATOM 0 HH11 ARG A 11 22.807 14.565 -1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 11 22.949 13.100 -2.129 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.744 11.350 0.200 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.993 11.371 -1.400 1.00 0.00 H new ATOM 164 N CYS A 12 18.577 17.449 3.979 1.00 0.00 N ATOM 165 CA CYS A 12 18.068 18.112 5.210 1.00 0.00 C ATOM 166 C CYS A 12 18.749 17.612 6.524 1.00 0.00 C ATOM 167 O CYS A 12 19.597 16.723 6.585 1.00 0.00 O ATOM 168 CB CYS A 12 16.537 17.883 5.221 1.00 0.00 C ATOM 169 SG CYS A 12 15.704 18.955 4.035 1.00 0.00 S ATOM 170 OXT CYS A 12 18.310 18.278 7.627 1.00 0.00 O ATOM 0 H CYS A 12 17.915 16.789 3.572 1.00 0.00 H new ATOM 0 HA CYS A 12 18.313 19.174 5.186 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.322 16.841 4.986 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.146 18.071 6.221 1.00 0.00 H new TER 176 CYS A 12