USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 87 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 5 HIS :FLIP no HD1:sc= -0.48 F(o=-1.3,f=-0.48) USER MOD Single : A 10 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0322) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -5.214 3.393 -1.615 1.00 0.00 N ATOM 11 CA ARG A 2 -4.286 2.319 -1.806 1.00 0.00 C ATOM 12 C ARG A 2 -3.060 3.054 -1.397 1.00 0.00 C ATOM 13 O ARG A 2 -3.136 4.266 -1.173 1.00 0.00 O ATOM 14 CB ARG A 2 -4.089 1.847 -3.272 1.00 0.00 C ATOM 15 CG ARG A 2 -5.252 1.004 -3.821 1.00 0.00 C ATOM 16 CD ARG A 2 -5.068 0.559 -5.282 1.00 0.00 C ATOM 17 NE ARG A 2 -3.793 -0.226 -5.400 1.00 0.00 N ATOM 18 CZ ARG A 2 -3.387 -0.814 -6.566 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.172 -0.781 -7.682 1.00 0.00 N ATOM 20 NH2 ARG A 2 -2.177 -1.446 -6.615 1.00 0.00 N ATOM 0 HA ARG A 2 -4.580 1.407 -1.286 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.955 2.721 -3.909 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.170 1.264 -3.334 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.373 0.120 -3.195 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.174 1.580 -3.741 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.915 -0.050 -5.599 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.036 1.428 -5.939 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.204 -0.325 -4.573 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.078 -0.312 -7.655 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.853 -1.225 -8.543 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.584 -1.477 -5.786 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.867 -1.887 -7.481 1.00 0.00 H new ATOM 34 N CYS A 3 -1.911 2.365 -1.313 1.00 0.00 N ATOM 35 CA CYS A 3 -0.662 3.012 -1.069 1.00 0.00 C ATOM 36 C CYS A 3 0.209 2.109 -1.861 1.00 0.00 C ATOM 37 O CYS A 3 -0.111 0.924 -1.952 1.00 0.00 O ATOM 38 CB CYS A 3 -0.245 2.979 0.421 1.00 0.00 C ATOM 39 SG CYS A 3 1.325 3.834 0.750 1.00 0.00 S ATOM 0 H CYS A 3 -1.847 1.352 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.644 4.072 -1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.032 3.436 1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.160 1.941 0.744 1.00 0.00 H new ATOM 44 N CYS A 4 1.298 2.626 -2.455 1.00 0.00 N ATOM 45 CA CYS A 4 2.250 1.826 -3.171 1.00 0.00 C ATOM 46 C CYS A 4 3.551 2.534 -2.998 1.00 0.00 C ATOM 47 O CYS A 4 4.110 3.056 -3.958 1.00 0.00 O ATOM 48 CB CYS A 4 1.955 1.630 -4.681 1.00 0.00 C ATOM 49 SG CYS A 4 0.732 0.314 -4.965 1.00 0.00 S ATOM 0 H CYS A 4 1.525 3.620 -2.440 1.00 0.00 H new ATOM 0 HA CYS A 4 2.229 0.813 -2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.588 2.565 -5.104 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.880 1.386 -5.203 1.00 0.00 H new ATOM 54 N HIS A 5 4.086 2.556 -1.759 1.00 0.00 N ATOM 55 CA HIS A 5 5.456 2.910 -1.550 1.00 0.00 C ATOM 56 C HIS A 5 5.732 2.317 -0.197 1.00 0.00 C ATOM 57 O HIS A 5 4.760 2.138 0.542 1.00 0.00 O ATOM 58 CB HIS A 5 5.764 4.432 -1.571 1.00 0.00 C ATOM 59 CG HIS A 5 4.812 5.309 -0.799 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.356 5.219 0.473 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 4.340 6.492 -1.307 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.611 6.342 0.717 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 3.616 7.093 -0.374 1.00 0.00 N flip ATOM 0 H HIS A 5 3.571 2.330 -0.908 1.00 0.00 H new ATOM 0 HA HIS A 5 6.085 2.541 -2.360 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.769 4.585 -1.177 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.775 4.766 -2.608 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.527 6.871 -2.301 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.105 6.576 1.642 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.140 7.989 -0.479 1.00 0.00 H new ATOM 71 N PRO A 6 6.977 2.004 0.190 1.00 0.00 N ATOM 72 CA PRO A 6 7.280 1.313 1.443 1.00 0.00 C ATOM 73 C PRO A 6 7.099 2.138 2.689 1.00 0.00 C ATOM 74 O PRO A 6 7.423 1.648 3.768 1.00 0.00 O ATOM 75 CB PRO A 6 8.768 0.949 1.333 1.00 0.00 C ATOM 76 CG PRO A 6 9.008 0.798 -0.166 1.00 0.00 C ATOM 77 CD PRO A 6 8.098 1.878 -0.754 1.00 0.00 C ATOM 0 HA PRO A 6 6.593 0.474 1.551 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.401 1.727 1.761 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.992 0.026 1.867 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.053 0.960 -0.429 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.741 -0.197 -0.522 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.629 2.824 -0.861 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.746 1.597 -1.746 1.00 0.00 H new ATOM 85 N ALA A 7 6.588 3.385 2.595 1.00 0.00 N ATOM 86 CA ALA A 7 6.353 4.200 3.765 1.00 0.00 C ATOM 87 C ALA A 7 5.102 3.716 4.444 1.00 0.00 C ATOM 88 O ALA A 7 4.871 3.998 5.615 1.00 0.00 O ATOM 89 CB ALA A 7 6.194 5.699 3.451 1.00 0.00 C ATOM 0 H ALA A 7 6.337 3.832 1.713 1.00 0.00 H new ATOM 0 HA ALA A 7 7.231 4.100 4.403 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.020 6.248 4.376 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.102 6.069 2.974 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.347 5.842 2.780 1.00 0.00 H new ATOM 95 N CYS A 8 4.284 2.924 3.722 1.00 0.00 N ATOM 96 CA CYS A 8 3.106 2.292 4.258 1.00 0.00 C ATOM 97 C CYS A 8 3.458 0.873 4.628 1.00 0.00 C ATOM 98 O CYS A 8 2.687 -0.060 4.399 1.00 0.00 O ATOM 99 CB CYS A 8 1.968 2.255 3.220 1.00 0.00 C ATOM 100 SG CYS A 8 1.395 3.917 2.772 1.00 0.00 S ATOM 0 H CYS A 8 4.444 2.715 2.736 1.00 0.00 H new ATOM 0 HA CYS A 8 2.768 2.861 5.124 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.312 1.737 2.325 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.133 1.680 3.619 1.00 0.00 H new ATOM 105 N GLY A 9 4.652 0.673 5.228 1.00 0.00 N ATOM 106 CA GLY A 9 5.054 -0.567 5.850 1.00 0.00 C ATOM 107 C GLY A 9 5.214 -1.633 4.815 1.00 0.00 C ATOM 108 O GLY A 9 5.994 -1.488 3.879 1.00 0.00 O ATOM 0 H GLY A 9 5.366 1.399 5.284 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.992 -0.426 6.386 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.309 -0.872 6.585 1.00 0.00 H new ATOM 112 N LYS A 10 4.427 -2.720 4.937 1.00 0.00 N ATOM 113 CA LYS A 10 4.301 -3.718 3.909 1.00 0.00 C ATOM 114 C LYS A 10 2.815 -3.893 3.766 1.00 0.00 C ATOM 115 O LYS A 10 2.305 -4.976 3.493 1.00 0.00 O ATOM 116 CB LYS A 10 5.001 -5.050 4.284 1.00 0.00 C ATOM 117 CG LYS A 10 5.206 -6.051 3.126 1.00 0.00 C ATOM 118 CD LYS A 10 6.117 -5.550 1.991 1.00 0.00 C ATOM 119 CE LYS A 10 6.404 -6.615 0.923 1.00 0.00 C ATOM 120 NZ LYS A 10 5.154 -7.040 0.247 1.00 0.00 N ATOM 0 H LYS A 10 3.865 -2.912 5.766 1.00 0.00 H new ATOM 0 HA LYS A 10 4.785 -3.415 2.981 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.975 -4.818 4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.416 -5.539 5.063 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.627 -6.971 3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.232 -6.303 2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.651 -4.686 1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.061 -5.209 2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.103 -6.218 0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.884 -7.478 1.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.382 -7.709 -0.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.526 -7.501 0.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.676 -6.208 -0.154 1.00 0.00 H new ATOM 134 N TYR A 11 2.067 -2.784 3.954 1.00 0.00 N ATOM 135 CA TYR A 11 0.626 -2.783 3.877 1.00 0.00 C ATOM 136 C TYR A 11 0.269 -2.103 2.596 1.00 0.00 C ATOM 137 O TYR A 11 -0.902 -1.863 2.307 1.00 0.00 O ATOM 138 CB TYR A 11 -0.036 -1.985 5.028 1.00 0.00 C ATOM 139 CG TYR A 11 0.380 -2.565 6.351 1.00 0.00 C ATOM 140 CD1 TYR A 11 0.034 -3.884 6.694 1.00 0.00 C ATOM 141 CD2 TYR A 11 1.143 -1.806 7.257 1.00 0.00 C ATOM 142 CE1 TYR A 11 0.448 -4.439 7.910 1.00 0.00 C ATOM 143 CE2 TYR A 11 1.559 -2.357 8.475 1.00 0.00 C ATOM 144 CZ TYR A 11 1.211 -3.675 8.803 1.00 0.00 C ATOM 145 OH TYR A 11 1.629 -4.224 10.033 1.00 0.00 O ATOM 0 H TYR A 11 2.467 -1.869 4.164 1.00 0.00 H new ATOM 0 HA TYR A 11 0.273 -3.812 3.942 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.256 -0.936 4.972 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.121 -2.019 4.930 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.558 -4.475 6.011 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.410 -0.789 7.011 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.180 -5.455 8.160 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.148 -1.767 9.162 1.00 0.00 H new ATOM 0 HH TYR A 11 2.149 -3.558 10.529 1.00 0.00 H new ATOM 155 N TYR A 12 1.301 -1.769 1.796 1.00 0.00 N ATOM 156 CA TYR A 12 1.134 -1.108 0.540 1.00 0.00 C ATOM 157 C TYR A 12 0.826 -2.155 -0.483 1.00 0.00 C ATOM 158 O TYR A 12 1.244 -3.308 -0.388 1.00 0.00 O ATOM 159 CB TYR A 12 2.327 -0.220 0.105 1.00 0.00 C ATOM 160 CG TYR A 12 3.608 -0.954 -0.147 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.465 -1.301 0.907 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.978 -1.273 -1.462 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.659 -1.986 0.648 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.171 -1.946 -1.726 1.00 0.00 C ATOM 165 CZ TYR A 12 6.013 -2.309 -0.670 1.00 0.00 C ATOM 166 OH TYR A 12 7.210 -3.001 -0.950 1.00 0.00 O ATOM 0 H TYR A 12 2.274 -1.964 2.030 1.00 0.00 H new ATOM 0 HA TYR A 12 0.314 -0.398 0.643 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.049 0.316 -0.803 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.502 0.530 0.877 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.204 -1.039 1.922 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.331 -0.994 -2.280 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.308 -2.266 1.465 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.444 -2.186 -2.743 1.00 0.00 H new ATOM 0 HH TYR A 12 7.289 -3.139 -1.917 1.00 0.00 H new ATOM 176 N SER A 13 0.048 -1.757 -1.501 1.00 0.00 N ATOM 177 CA SER A 13 -0.769 -2.671 -2.257 1.00 0.00 C ATOM 178 C SER A 13 -0.013 -3.282 -3.381 1.00 0.00 C ATOM 179 O SER A 13 -0.435 -4.233 -4.034 1.00 0.00 O ATOM 180 CB SER A 13 -1.988 -1.907 -2.817 1.00 0.00 C ATOM 181 OG SER A 13 -2.497 -1.008 -1.829 1.00 0.00 O ATOM 0 H SER A 13 -0.021 -0.787 -1.810 1.00 0.00 H new ATOM 0 HA SER A 13 -1.089 -3.474 -1.593 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.701 -1.353 -3.711 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.765 -2.612 -3.114 1.00 0.00 H new ATOM 0 HG SER A 13 -3.357 -0.645 -2.129 1.00 0.00 H new ATOM 187 N CYS A 14 1.164 -2.711 -3.585 1.00 0.00 N ATOM 188 CA CYS A 14 2.117 -3.135 -4.571 1.00 0.00 C ATOM 189 C CYS A 14 3.202 -4.003 -3.902 1.00 0.00 C ATOM 190 O CYS A 14 4.170 -4.371 -4.578 1.00 0.00 O ATOM 191 CB CYS A 14 2.807 -1.949 -5.293 1.00 0.00 C ATOM 192 SG CYS A 14 1.656 -0.934 -6.282 1.00 0.00 S ATOM 0 H CYS A 14 1.484 -1.909 -3.042 1.00 0.00 H new ATOM 0 HA CYS A 14 1.564 -3.703 -5.319 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.293 -1.315 -4.552 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.590 -2.336 -5.945 1.00 0.00 H new