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 52:sc= 0.177 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 11.975 17.114 -2.707 1.00 0.00 N ATOM 10 CA CYS A 2 13.280 17.513 -2.119 1.00 0.00 C ATOM 11 C CYS A 2 13.633 16.707 -0.824 1.00 0.00 C ATOM 12 O CYS A 2 13.351 17.123 0.304 1.00 0.00 O ATOM 13 CB CYS A 2 13.185 19.036 -1.904 1.00 0.00 C ATOM 14 SG CYS A 2 14.736 19.692 -1.259 1.00 0.00 S ATOM 0 HA CYS A 2 14.111 17.275 -2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.942 19.526 -2.847 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.374 19.260 -1.210 1.00 0.00 H new ATOM 19 N CYS A 3 14.247 15.529 -1.001 1.00 0.00 N ATOM 20 CA CYS A 3 14.790 14.721 0.118 1.00 0.00 C ATOM 21 C CYS A 3 16.281 15.074 0.444 1.00 0.00 C ATOM 22 O CYS A 3 17.145 15.038 -0.439 1.00 0.00 O ATOM 23 CB CYS A 3 14.651 13.247 -0.316 1.00 0.00 C ATOM 24 SG CYS A 3 15.834 12.887 -1.620 1.00 0.00 S ATOM 0 H CYS A 3 14.385 15.104 -1.918 1.00 0.00 H new ATOM 0 HA CYS A 3 14.240 14.927 1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.822 12.589 0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.637 13.055 -0.668 1.00 0.00 H new ATOM 29 N SER A 4 16.614 15.341 1.715 1.00 0.00 N ATOM 30 CA SER A 4 18.025 15.576 2.147 1.00 0.00 C ATOM 31 C SER A 4 18.861 14.258 2.331 1.00 0.00 C ATOM 32 O SER A 4 19.193 13.842 3.444 1.00 0.00 O ATOM 33 CB SER A 4 17.973 16.495 3.391 1.00 0.00 C ATOM 34 OG SER A 4 17.387 15.854 4.527 1.00 0.00 O ATOM 0 H SER A 4 15.934 15.403 2.473 1.00 0.00 H new ATOM 0 HA SER A 4 18.583 16.079 1.357 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.984 16.817 3.642 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.403 17.392 3.151 1.00 0.00 H new ATOM 0 HG SER A 4 17.828 14.992 4.680 1.00 0.00 H new ATOM 40 N ASP A 5 19.170 13.571 1.216 1.00 0.00 N ATOM 41 CA ASP A 5 19.943 12.294 1.219 1.00 0.00 C ATOM 42 C ASP A 5 20.569 12.003 -0.194 1.00 0.00 C ATOM 43 O ASP A 5 20.038 12.400 -1.237 1.00 0.00 O ATOM 44 CB ASP A 5 19.054 11.116 1.742 1.00 0.00 C ATOM 45 CG ASP A 5 19.779 10.116 2.645 1.00 0.00 C ATOM 46 OD1 ASP A 5 20.983 9.887 2.587 1.00 0.00 O ATOM 47 OD2 ASP A 5 18.944 9.526 3.543 1.00 0.00 O ATOM 0 H ASP A 5 18.895 13.877 0.283 1.00 0.00 H new ATOM 0 HA ASP A 5 20.781 12.394 1.909 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.209 11.533 2.290 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.645 10.580 0.885 1.00 0.00 H new ATOM 53 N LYS A 6 21.699 11.280 -0.209 1.00 0.00 N ATOM 54 CA LYS A 6 22.529 11.015 -1.423 1.00 0.00 C ATOM 55 C LYS A 6 21.826 10.432 -2.707 1.00 0.00 C ATOM 56 O LYS A 6 21.945 11.002 -3.798 1.00 0.00 O ATOM 57 CB LYS A 6 23.689 10.122 -0.884 1.00 0.00 C ATOM 58 CG LYS A 6 24.817 9.723 -1.864 1.00 0.00 C ATOM 59 CD LYS A 6 25.804 10.847 -2.254 1.00 0.00 C ATOM 60 CE LYS A 6 26.782 11.208 -1.123 1.00 0.00 C ATOM 61 NZ LYS A 6 27.767 12.202 -1.595 1.00 0.00 N ATOM 0 H LYS A 6 22.080 10.849 0.633 1.00 0.00 H new ATOM 0 HA LYS A 6 22.850 11.966 -1.849 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.147 10.642 -0.043 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.249 9.205 -0.491 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.385 8.906 -1.420 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.360 9.336 -2.775 1.00 0.00 H new ATOM 0 HD2 LYS A 6 26.371 10.537 -3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.240 11.736 -2.537 1.00 0.00 H new ATOM 0 HE2 LYS A 6 26.232 11.607 -0.271 1.00 0.00 H new ATOM 0 HE3 LYS A 6 27.297 10.311 -0.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 28.421 12.437 -0.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 28.303 11.807 -2.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.271 13.063 -1.902 1.00 0.00 H new ATOM 74 N ARG A 7 21.143 9.283 -2.607 1.00 0.00 N ATOM 75 CA ARG A 7 20.544 8.580 -3.785 1.00 0.00 C ATOM 76 C ARG A 7 19.171 9.144 -4.289 1.00 0.00 C ATOM 77 O ARG A 7 18.967 9.269 -5.500 1.00 0.00 O ATOM 78 CB ARG A 7 20.465 7.066 -3.452 1.00 0.00 C ATOM 79 CG ARG A 7 21.836 6.343 -3.397 1.00 0.00 C ATOM 80 CD ARG A 7 21.797 4.918 -2.828 1.00 0.00 C ATOM 81 NE ARG A 7 21.549 4.959 -1.359 1.00 0.00 N ATOM 82 CZ ARG A 7 21.893 4.013 -0.491 1.00 0.00 C ATOM 83 NH1 ARG A 7 22.432 2.885 -0.817 1.00 0.00 N ATOM 84 NH2 ARG A 7 21.701 4.241 0.756 1.00 0.00 N ATOM 0 H ARG A 7 20.983 8.805 -1.720 1.00 0.00 H new ATOM 0 HA ARG A 7 21.202 8.762 -4.635 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.967 6.945 -2.490 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.840 6.576 -4.199 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.250 6.304 -4.405 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.520 6.940 -2.794 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.013 4.343 -3.321 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.740 4.411 -3.031 1.00 0.00 H new ATOM 0 HE ARG A 7 21.075 5.783 -0.988 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.620 2.674 -1.797 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.670 2.206 -0.094 1.00 0.00 H new ATOM 0 HH21 ARG A 7 21.295 5.127 1.056 1.00 0.00 H new ATOM 0 HH22 ARG A 7 21.954 3.536 1.448 1.00 0.00 H new ATOM 97 N CYS A 8 18.234 9.478 -3.388 1.00 0.00 N ATOM 98 CA CYS A 8 16.869 9.940 -3.750 1.00 0.00 C ATOM 99 C CYS A 8 16.720 11.260 -4.589 1.00 0.00 C ATOM 100 O CYS A 8 15.980 11.267 -5.577 1.00 0.00 O ATOM 101 CB CYS A 8 16.080 9.942 -2.426 1.00 0.00 C ATOM 102 SG CYS A 8 16.753 11.153 -1.281 1.00 0.00 S ATOM 0 H CYS A 8 18.395 9.438 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 8 16.463 9.250 -4.490 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.031 10.165 -2.623 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.115 8.950 -1.975 1.00 0.00 H new ATOM 107 N ALA A 9 17.390 12.362 -4.209 1.00 0.00 N ATOM 108 CA ALA A 9 17.334 13.659 -4.939 1.00 0.00 C ATOM 109 C ALA A 9 18.629 14.494 -4.673 1.00 0.00 C ATOM 110 O ALA A 9 18.645 15.357 -3.794 1.00 0.00 O ATOM 111 CB ALA A 9 16.050 14.414 -4.519 1.00 0.00 C ATOM 0 H ALA A 9 17.990 12.387 -3.385 1.00 0.00 H new ATOM 0 HA ALA A 9 17.292 13.485 -6.014 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.998 15.366 -5.048 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.176 13.812 -4.769 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.070 14.596 -3.445 1.00 0.00 H new ATOM 117 N TRP A 10 19.719 14.216 -5.418 1.00 0.00 N ATOM 118 CA TRP A 10 21.064 14.851 -5.225 1.00 0.00 C ATOM 119 C TRP A 10 21.622 14.841 -3.754 1.00 0.00 C ATOM 120 O TRP A 10 22.214 13.855 -3.313 1.00 0.00 O ATOM 121 CB TRP A 10 21.247 16.134 -6.106 1.00 0.00 C ATOM 122 CG TRP A 10 20.355 17.364 -5.839 1.00 0.00 C ATOM 123 CD1 TRP A 10 19.041 17.536 -6.326 1.00 0.00 C ATOM 124 CD2 TRP A 10 20.608 18.492 -5.073 1.00 0.00 C ATOM 125 NE1 TRP A 10 18.458 18.729 -5.863 1.00 0.00 N ATOM 126 CE2 TRP A 10 19.440 19.296 -5.080 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.737 18.883 -4.307 1.00 0.00 C ATOM 128 CZ2 TRP A 10 19.378 20.470 -4.300 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.657 20.054 -3.551 1.00 0.00 C ATOM 130 CH2 TRP A 10 20.495 20.832 -3.545 1.00 0.00 C ATOM 0 H TRP A 10 19.703 13.539 -6.181 1.00 0.00 H new ATOM 0 HA TRP A 10 21.805 14.174 -5.650 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.284 16.454 -6.008 1.00 0.00 H new ATOM 0 HB3 TRP A 10 21.100 15.842 -7.146 1.00 0.00 H new ATOM 0 HD1 TRP A 10 18.542 16.834 -6.978 1.00 0.00 H new ATOM 0 HE1 TRP A 10 17.525 19.091 -6.061 1.00 0.00 H new ATOM 0 HE3 TRP A 10 22.638 18.288 -4.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.484 21.076 -4.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.507 20.364 -2.961 1.00 0.00 H new ATOM 0 HH2 TRP A 10 20.461 21.729 -2.945 1.00 0.00 H new ATOM 141 N ARG A 11 21.392 15.923 -3.009 1.00 0.00 N ATOM 142 CA ARG A 11 21.351 15.930 -1.523 1.00 0.00 C ATOM 143 C ARG A 11 20.488 17.176 -1.090 1.00 0.00 C ATOM 144 O ARG A 11 21.013 18.208 -0.656 1.00 0.00 O ATOM 145 CB ARG A 11 22.812 15.909 -0.989 1.00 0.00 C ATOM 146 CG ARG A 11 22.966 15.856 0.545 1.00 0.00 C ATOM 147 CD ARG A 11 24.454 15.901 0.933 1.00 0.00 C ATOM 148 NE ARG A 11 24.626 16.047 2.401 1.00 0.00 N ATOM 149 CZ ARG A 11 24.665 17.209 3.054 1.00 0.00 C ATOM 150 NH1 ARG A 11 24.458 18.366 2.505 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.900 17.196 4.315 1.00 0.00 N ATOM 0 H ARG A 11 21.224 16.843 -3.417 1.00 0.00 H new ATOM 0 HA ARG A 11 20.874 15.051 -1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.323 15.046 -1.416 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.326 16.797 -1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.439 16.695 1.000 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.509 14.945 0.932 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.947 14.989 0.596 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.940 16.733 0.423 1.00 0.00 H new ATOM 0 HE ARG A 11 24.722 15.194 2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.249 18.428 1.509 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.505 19.214 3.070 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.052 16.310 4.796 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.935 18.072 4.836 1.00 0.00 H new ATOM 164 N CYS A 12 19.155 17.111 -1.259 1.00 0.00 N ATOM 165 CA CYS A 12 18.282 18.316 -1.264 1.00 0.00 C ATOM 166 C CYS A 12 17.736 18.747 0.139 1.00 0.00 C ATOM 167 O CYS A 12 16.650 18.386 0.591 1.00 0.00 O ATOM 168 CB CYS A 12 17.176 18.005 -2.295 1.00 0.00 C ATOM 169 SG CYS A 12 16.199 19.484 -2.614 1.00 0.00 S ATOM 0 H CYS A 12 18.650 16.236 -1.395 1.00 0.00 H new ATOM 0 HA CYS A 12 18.856 19.200 -1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.622 17.647 -3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.533 17.208 -1.922 1.00 0.00 H new