USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 hydrogens (5 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 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.862 -4.635 -5.315 1.00 0.00 C HETATM 2 O ACE A 1 -0.337 -4.489 -5.183 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.637 -5.640 -4.459 1.00 0.00 C HETATM 0 H1 ACE A 1 2.112 -6.378 -5.105 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.400 -5.116 -3.884 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.951 -6.143 -3.777 1.00 0.00 H new ATOM 7 N CYS A 2 1.540 -3.942 -6.194 1.00 0.00 N ATOM 8 CA CYS A 2 0.849 -2.944 -7.069 1.00 0.00 C ATOM 9 C CYS A 2 -0.001 -1.981 -6.228 1.00 0.00 C ATOM 10 O CYS A 2 -1.206 -1.916 -6.376 1.00 0.00 O ATOM 11 CB CYS A 2 -0.043 -3.778 -7.994 1.00 0.00 C ATOM 12 SG CYS A 2 -0.153 -2.968 -9.610 1.00 0.00 S ATOM 0 H CYS A 2 2.545 -4.024 -6.345 1.00 0.00 H new ATOM 0 HA CYS A 2 1.558 -2.330 -7.625 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.367 -4.782 -8.105 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.037 -3.885 -7.560 1.00 0.00 H new ATOM 17 N ARG A 3 0.614 -1.232 -5.345 1.00 0.00 N ATOM 18 CA ARG A 3 -0.174 -0.282 -4.502 1.00 0.00 C ATOM 19 C ARG A 3 0.605 1.017 -4.249 1.00 0.00 C ATOM 20 O ARG A 3 0.357 1.712 -3.282 1.00 0.00 O ATOM 21 CB ARG A 3 -0.401 -1.023 -3.184 1.00 0.00 C ATOM 22 CG ARG A 3 -1.778 -1.691 -3.199 1.00 0.00 C ATOM 23 CD ARG A 3 -2.352 -1.712 -1.780 1.00 0.00 C ATOM 24 NE ARG A 3 -3.672 -2.389 -1.908 1.00 0.00 N ATOM 25 CZ ARG A 3 -4.671 -1.771 -2.477 1.00 0.00 C ATOM 26 NH1 ARG A 3 -5.360 -0.888 -1.805 1.00 0.00 N ATOM 27 NH2 ARG A 3 -4.983 -2.036 -3.716 1.00 0.00 N ATOM 0 H ARG A 3 1.619 -1.237 -5.173 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.106 0.006 -4.989 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.376 -1.773 -3.039 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.333 -0.327 -2.348 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -2.449 -1.150 -3.866 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.697 -2.707 -3.585 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -1.696 -2.252 -1.097 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -2.463 -0.702 -1.384 1.00 0.00 H new ATOM 0 HE ARG A 3 -3.796 -3.336 -1.551 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.117 -0.682 -0.836 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.141 -0.405 -2.249 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.446 -2.727 -4.241 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.764 -1.553 -4.160 1.00 0.00 H new ATOM 41 N VAL A 4 1.545 1.355 -5.095 1.00 0.00 N ATOM 42 CA VAL A 4 2.324 2.613 -4.869 1.00 0.00 C ATOM 43 C VAL A 4 2.641 3.314 -6.200 1.00 0.00 C ATOM 44 O VAL A 4 2.487 2.742 -7.262 1.00 0.00 O ATOM 45 CB VAL A 4 3.596 2.163 -4.153 1.00 0.00 C ATOM 46 CG1 VAL A 4 4.416 1.240 -5.061 1.00 0.00 C ATOM 47 CG2 VAL A 4 4.422 3.393 -3.771 1.00 0.00 C ATOM 0 H VAL A 4 1.806 0.822 -5.924 1.00 0.00 H new ATOM 0 HA VAL A 4 1.767 3.342 -4.281 1.00 0.00 H new ATOM 0 HB VAL A 4 3.327 1.612 -3.252 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.320 0.926 -4.539 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.823 0.363 -5.319 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.689 1.774 -5.971 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.331 3.076 -3.260 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.687 3.948 -4.671 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.838 4.033 -3.110 1.00 0.00 H new ATOM 57 N VAL A 5 3.062 4.556 -6.150 1.00 0.00 N ATOM 58 CA VAL A 5 3.363 5.297 -7.413 1.00 0.00 C ATOM 59 C VAL A 5 4.590 6.214 -7.265 1.00 0.00 C ATOM 60 O VAL A 5 5.707 5.840 -7.576 1.00 0.00 O ATOM 61 CB VAL A 5 2.078 6.095 -7.716 1.00 0.00 C ATOM 62 CG1 VAL A 5 1.513 6.747 -6.444 1.00 0.00 C ATOM 63 CG2 VAL A 5 2.362 7.179 -8.768 1.00 0.00 C ATOM 0 H VAL A 5 3.209 5.086 -5.291 1.00 0.00 H new ATOM 0 HA VAL A 5 3.622 4.621 -8.228 1.00 0.00 H new ATOM 0 HB VAL A 5 1.336 5.397 -8.103 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.608 7.302 -6.691 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.277 5.974 -5.713 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.253 7.428 -6.025 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.447 7.735 -8.973 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.125 7.861 -8.391 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.716 6.711 -9.687 1.00 0.00 H new ATOM 73 N ARG A 6 4.386 7.418 -6.815 1.00 0.00 N ATOM 74 CA ARG A 6 5.522 8.379 -6.684 1.00 0.00 C ATOM 75 C ARG A 6 6.386 8.019 -5.480 1.00 0.00 C ATOM 76 O ARG A 6 5.908 7.846 -4.377 1.00 0.00 O ATOM 77 CB ARG A 6 4.866 9.749 -6.487 1.00 0.00 C ATOM 78 CG ARG A 6 4.000 9.735 -5.222 1.00 0.00 C ATOM 79 CD ARG A 6 4.751 10.423 -4.080 1.00 0.00 C ATOM 80 NE ARG A 6 4.243 11.822 -4.074 1.00 0.00 N ATOM 81 CZ ARG A 6 3.430 12.218 -3.133 1.00 0.00 C ATOM 82 NH1 ARG A 6 3.908 12.693 -2.016 1.00 0.00 N ATOM 83 NH2 ARG A 6 2.139 12.138 -3.310 1.00 0.00 N ATOM 0 H ARG A 6 3.477 7.783 -6.530 1.00 0.00 H new ATOM 0 HA ARG A 6 6.176 8.363 -7.556 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.632 10.520 -6.406 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.254 9.997 -7.354 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.056 10.246 -5.410 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.758 8.709 -4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.559 9.929 -3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.828 10.395 -4.242 1.00 0.00 H new ATOM 0 HE ARG A 6 4.530 12.472 -4.806 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.917 12.755 -1.878 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.273 13.003 -1.280 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.766 11.766 -4.183 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.503 12.447 -2.575 1.00 0.00 H new ATOM 97 N GLY A 7 7.663 7.869 -5.712 1.00 0.00 N ATOM 98 CA GLY A 7 8.588 7.478 -4.618 1.00 0.00 C ATOM 99 C GLY A 7 8.826 5.972 -4.723 1.00 0.00 C ATOM 100 O GLY A 7 9.876 5.466 -4.377 1.00 0.00 O ATOM 0 H GLY A 7 8.105 8.003 -6.622 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.530 8.020 -4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.160 7.730 -3.648 1.00 0.00 H new ATOM 104 N ASP A 8 7.850 5.259 -5.222 1.00 0.00 N ATOM 105 CA ASP A 8 7.982 3.792 -5.388 1.00 0.00 C ATOM 106 C ASP A 8 7.089 3.364 -6.552 1.00 0.00 C ATOM 107 O ASP A 8 5.933 3.039 -6.376 1.00 0.00 O ATOM 108 CB ASP A 8 7.510 3.194 -4.064 1.00 0.00 C ATOM 109 CG ASP A 8 8.704 3.047 -3.117 1.00 0.00 C ATOM 110 OD1 ASP A 8 9.788 2.763 -3.600 1.00 0.00 O ATOM 111 OD2 ASP A 8 8.512 3.221 -1.924 1.00 0.00 O ATOM 0 H ASP A 8 6.955 5.643 -5.525 1.00 0.00 H new ATOM 0 HA ASP A 8 8.997 3.463 -5.612 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.751 3.834 -3.613 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.047 2.223 -4.236 1.00 0.00 H new ATOM 116 N TYR A 9 7.607 3.397 -7.742 1.00 0.00 N ATOM 117 CA TYR A 9 6.778 3.035 -8.931 1.00 0.00 C ATOM 118 C TYR A 9 6.680 1.518 -9.082 1.00 0.00 C ATOM 119 O TYR A 9 7.037 0.956 -10.100 1.00 0.00 O ATOM 120 CB TYR A 9 7.515 3.642 -10.127 1.00 0.00 C ATOM 121 CG TYR A 9 7.582 5.142 -9.967 1.00 0.00 C ATOM 122 CD1 TYR A 9 6.449 5.921 -10.227 1.00 0.00 C ATOM 123 CD2 TYR A 9 8.771 5.750 -9.551 1.00 0.00 C ATOM 124 CE1 TYR A 9 6.507 7.311 -10.072 1.00 0.00 C ATOM 125 CE2 TYR A 9 8.828 7.139 -9.394 1.00 0.00 C ATOM 126 CZ TYR A 9 7.695 7.920 -9.656 1.00 0.00 C ATOM 127 OH TYR A 9 7.753 9.290 -9.502 1.00 0.00 O ATOM 0 H TYR A 9 8.571 3.659 -7.949 1.00 0.00 H new ATOM 0 HA TYR A 9 5.757 3.407 -8.842 1.00 0.00 H new ATOM 0 HB2 TYR A 9 8.521 3.228 -10.197 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.000 3.387 -11.053 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.531 5.450 -10.547 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.645 5.147 -9.351 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.634 7.913 -10.274 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.745 7.609 -9.071 1.00 0.00 H new ATOM 0 HH TYR A 9 8.651 9.548 -9.206 1.00 0.00 H new ATOM 137 N LEU A 10 6.165 0.859 -8.081 1.00 0.00 N ATOM 138 CA LEU A 10 6.001 -0.618 -8.155 1.00 0.00 C ATOM 139 C LEU A 10 4.540 -0.935 -8.484 1.00 0.00 C ATOM 140 O LEU A 10 3.809 -1.460 -7.669 1.00 0.00 O ATOM 141 CB LEU A 10 6.360 -1.128 -6.757 1.00 0.00 C ATOM 142 CG LEU A 10 7.875 -1.322 -6.642 1.00 0.00 C ATOM 143 CD1 LEU A 10 8.593 -0.002 -6.937 1.00 0.00 C ATOM 144 CD2 LEU A 10 8.219 -1.776 -5.221 1.00 0.00 C ATOM 0 H LEU A 10 5.849 1.284 -7.209 1.00 0.00 H new ATOM 0 HA LEU A 10 6.625 -1.081 -8.920 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.018 -0.419 -6.003 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.849 -2.071 -6.563 1.00 0.00 H new ATOM 0 HG LEU A 10 8.197 -2.075 -7.361 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.670 -0.147 -6.853 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.348 0.327 -7.947 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.272 0.755 -6.221 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.297 -1.915 -5.134 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.893 -1.019 -4.508 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.713 -2.718 -5.007 1.00 0.00 H new ATOM 156 N ASP A 11 4.109 -0.597 -9.671 1.00 0.00 N ATOM 157 CA ASP A 11 2.690 -0.854 -10.055 1.00 0.00 C ATOM 158 C ASP A 11 2.569 -2.179 -10.811 1.00 0.00 C ATOM 159 O ASP A 11 1.971 -2.244 -11.866 1.00 0.00 O ATOM 160 CB ASP A 11 2.300 0.321 -10.959 1.00 0.00 C ATOM 161 CG ASP A 11 3.212 0.356 -12.188 1.00 0.00 C ATOM 162 OD1 ASP A 11 4.397 0.590 -12.016 1.00 0.00 O ATOM 163 OD2 ASP A 11 2.710 0.148 -13.280 1.00 0.00 O ATOM 0 H ASP A 11 4.679 -0.154 -10.391 1.00 0.00 H new ATOM 0 HA ASP A 11 2.039 -0.931 -9.184 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.260 0.223 -11.270 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.381 1.258 -10.408 1.00 0.00 H new ATOM 168 N CYS A 12 3.121 -3.230 -10.258 1.00 0.00 N ATOM 169 CA CYS A 12 3.048 -4.582 -10.902 1.00 0.00 C ATOM 170 C CYS A 12 2.976 -4.482 -12.433 1.00 0.00 C ATOM 171 O CYS A 12 2.186 -5.153 -13.066 1.00 0.00 O ATOM 172 CB CYS A 12 1.779 -5.228 -10.322 1.00 0.00 C ATOM 173 SG CYS A 12 0.289 -4.410 -10.961 1.00 0.00 S ATOM 0 H CYS A 12 3.628 -3.210 -9.373 1.00 0.00 H new ATOM 0 HA CYS A 12 3.940 -5.174 -10.696 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.756 -6.287 -10.577 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.797 -5.163 -9.234 1.00 0.00 H new HETATM 178 N NH2 A 13 3.778 -3.662 -13.057 1.00 0.00 N TER 181 NH2 A 13