USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 73 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00534) USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0256) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N TYR A 4 1.915 -1.809 -0.578 1.00 0.00 N ATOM 52 CA TYR A 4 2.562 -0.531 -0.820 1.00 0.00 C ATOM 53 C TYR A 4 1.849 0.595 -0.070 1.00 0.00 C ATOM 54 O TYR A 4 0.629 0.568 0.085 1.00 0.00 O ATOM 55 CB TYR A 4 2.448 -0.279 -2.324 1.00 0.00 C ATOM 56 CG TYR A 4 2.090 1.164 -2.687 1.00 0.00 C ATOM 57 CD1 TYR A 4 0.767 1.549 -2.759 1.00 0.00 C ATOM 58 CD2 TYR A 4 3.090 2.079 -2.946 1.00 0.00 C ATOM 59 CE1 TYR A 4 0.430 2.907 -3.101 1.00 0.00 C ATOM 60 CE2 TYR A 4 2.753 3.436 -3.288 1.00 0.00 C ATOM 61 CZ TYR A 4 1.440 3.783 -3.348 1.00 0.00 C ATOM 62 OH TYR A 4 1.122 5.065 -3.672 1.00 0.00 O ATOM 0 HA TYR A 4 3.597 -0.553 -0.477 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.395 -0.538 -2.798 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.691 -0.946 -2.738 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.016 0.832 -2.559 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.126 1.777 -2.892 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.601 3.222 -3.160 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.526 4.162 -3.492 1.00 0.00 H new ATOM 0 HH TYR A 4 1.944 5.578 -3.820 1.00 0.00 H new ATOM 72 N LYS A 5 2.641 1.561 0.375 1.00 0.00 N ATOM 73 CA LYS A 5 2.101 2.695 1.105 1.00 0.00 C ATOM 74 C LYS A 5 3.060 3.880 0.980 1.00 0.00 C ATOM 75 O LYS A 5 4.276 3.707 1.033 1.00 0.00 O ATOM 76 CB LYS A 5 1.792 2.304 2.551 1.00 0.00 C ATOM 77 CG LYS A 5 3.080 2.123 3.357 1.00 0.00 C ATOM 78 CD LYS A 5 2.773 1.708 4.797 1.00 0.00 C ATOM 79 CE LYS A 5 2.746 2.925 5.724 1.00 0.00 C ATOM 80 NZ LYS A 5 4.123 3.351 6.060 1.00 0.00 N ATOM 0 H LYS A 5 3.652 1.581 0.244 1.00 0.00 H new ATOM 0 HA LYS A 5 1.150 3.007 0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.173 3.072 3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.216 1.379 2.566 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.707 1.367 2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.647 3.054 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.811 1.196 4.835 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.525 0.999 5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.213 3.745 5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.201 2.683 6.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.087 4.123 6.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.647 2.547 6.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.604 3.682 5.199 1.00 0.00 H new ATOM 94 N ASP A 6 2.476 5.058 0.814 1.00 0.00 N ATOM 95 CA ASP A 6 3.263 6.271 0.681 1.00 0.00 C ATOM 96 C ASP A 6 2.342 7.434 0.310 1.00 0.00 C ATOM 97 O ASP A 6 1.328 7.240 -0.360 1.00 0.00 O ATOM 98 CB ASP A 6 4.312 6.129 -0.424 1.00 0.00 C ATOM 99 CG ASP A 6 5.732 6.535 -0.024 1.00 0.00 C ATOM 100 OD1 ASP A 6 5.845 7.482 0.785 1.00 0.00 O ATOM 101 OD2 ASP A 6 6.672 5.891 -0.535 1.00 0.00 O ATOM 0 H ASP A 6 1.467 5.197 0.769 1.00 0.00 H new ATOM 0 HA ASP A 6 3.763 6.454 1.632 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.327 5.092 -0.758 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.004 6.734 -1.277 1.00 0.00 H new ATOM 106 N GLY A 7 2.725 8.620 0.761 1.00 0.00 N ATOM 107 CA GLY A 7 1.946 9.815 0.484 1.00 0.00 C ATOM 108 C GLY A 7 0.446 9.523 0.569 1.00 0.00 C ATOM 109 O GLY A 7 -0.258 9.579 -0.437 1.00 0.00 O ATOM 0 H GLY A 7 3.565 8.779 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.209 10.598 1.195 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.191 10.191 -0.509 1.00 0.00 H new ATOM 113 N GLU A 8 0.003 9.216 1.779 1.00 0.00 N ATOM 114 CA GLU A 8 -1.399 8.915 2.009 1.00 0.00 C ATOM 115 C GLU A 8 -1.963 8.094 0.847 1.00 0.00 C ATOM 116 O GLU A 8 -3.034 8.401 0.328 1.00 0.00 O ATOM 117 CB GLU A 8 -2.209 10.197 2.217 1.00 0.00 C ATOM 118 CG GLU A 8 -1.859 10.855 3.553 1.00 0.00 C ATOM 119 CD GLU A 8 -1.820 12.379 3.420 1.00 0.00 C ATOM 120 OE1 GLU A 8 -2.893 12.951 3.132 1.00 0.00 O ATOM 121 OE2 GLU A 8 -0.717 12.937 3.609 1.00 0.00 O ATOM 0 H GLU A 8 0.591 9.169 2.611 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.478 8.322 2.920 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.011 10.893 1.402 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.274 9.967 2.189 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.594 10.571 4.306 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.891 10.492 3.899 1.00 0.00 H new ATOM 128 N ALA A 9 -1.216 7.065 0.475 1.00 0.00 N ATOM 129 CA ALA A 9 -1.627 6.197 -0.616 1.00 0.00 C ATOM 130 C ALA A 9 -0.985 4.820 -0.435 1.00 0.00 C ATOM 131 O ALA A 9 0.234 4.711 -0.314 1.00 0.00 O ATOM 132 CB ALA A 9 -1.254 6.843 -1.951 1.00 0.00 C ATOM 0 H ALA A 9 -0.328 6.813 0.910 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.708 6.060 -0.611 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.562 6.192 -2.769 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.758 7.805 -2.043 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.175 6.993 -1.994 1.00 0.00 H new ATOM 138 N LEU A 10 -1.834 3.804 -0.424 1.00 0.00 N ATOM 139 CA LEU A 10 -1.366 2.438 -0.260 1.00 0.00 C ATOM 140 C LEU A 10 -2.194 1.509 -1.150 1.00 0.00 C ATOM 141 O LEU A 10 -3.196 1.928 -1.728 1.00 0.00 O ATOM 142 CB LEU A 10 -1.374 2.042 1.218 1.00 0.00 C ATOM 143 CG LEU A 10 -2.667 2.332 1.983 1.00 0.00 C ATOM 144 CD1 LEU A 10 -2.706 3.785 2.462 1.00 0.00 C ATOM 145 CD2 LEU A 10 -3.894 1.973 1.143 1.00 0.00 C ATOM 0 H LEU A 10 -2.844 3.899 -0.526 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.329 2.350 -0.584 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.165 0.975 1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.556 2.561 1.717 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.688 1.699 2.870 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.635 3.965 3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.859 3.973 3.122 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.651 4.453 1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.799 2.189 1.710 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.892 2.562 0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.867 0.912 0.894 1.00 0.00 H new ATOM 157 N LYS A 11 -1.744 0.266 -1.233 1.00 0.00 N ATOM 158 CA LYS A 11 -2.432 -0.726 -2.043 1.00 0.00 C ATOM 159 C LYS A 11 -1.894 -2.117 -1.702 1.00 0.00 C ATOM 160 O LYS A 11 -0.762 -2.254 -1.243 1.00 0.00 O ATOM 161 CB LYS A 11 -2.324 -0.373 -3.528 1.00 0.00 C ATOM 162 CG LYS A 11 -2.896 -1.493 -4.400 1.00 0.00 C ATOM 163 CD LYS A 11 -3.264 -0.970 -5.791 1.00 0.00 C ATOM 164 CE LYS A 11 -4.628 -0.278 -5.773 1.00 0.00 C ATOM 165 NZ LYS A 11 -5.717 -1.280 -5.766 1.00 0.00 N ATOM 0 H LYS A 11 -0.912 -0.077 -0.753 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.498 -0.731 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.860 0.556 -3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.280 -0.200 -3.790 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.166 -2.297 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.779 -1.917 -3.921 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.502 -0.270 -6.134 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.281 -1.796 -6.502 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.707 0.360 -4.893 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.726 0.368 -6.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.628 -0.804 -5.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.554 -1.975 -6.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.736 -1.766 -4.847 1.00 0.00 H new ATOM 179 N TYR A 12 -2.733 -3.116 -1.940 1.00 0.00 N ATOM 180 CA TYR A 12 -2.357 -4.491 -1.664 1.00 0.00 C ATOM 181 C TYR A 12 -2.264 -4.743 -0.158 1.00 0.00 C ATOM 182 O TYR A 12 -2.343 -3.808 0.638 1.00 0.00 O ATOM 183 CB TYR A 12 -0.972 -4.682 -2.287 1.00 0.00 C ATOM 184 CG TYR A 12 -0.877 -5.880 -3.235 1.00 0.00 C ATOM 185 CD1 TYR A 12 -0.680 -7.148 -2.728 1.00 0.00 C ATOM 186 CD2 TYR A 12 -0.987 -5.690 -4.598 1.00 0.00 C ATOM 187 CE1 TYR A 12 -0.590 -8.274 -3.620 1.00 0.00 C ATOM 188 CE2 TYR A 12 -0.898 -6.817 -5.490 1.00 0.00 C ATOM 189 CZ TYR A 12 -0.704 -8.053 -4.958 1.00 0.00 C ATOM 190 OH TYR A 12 -0.619 -9.117 -5.801 1.00 0.00 O ATOM 0 H TYR A 12 -3.672 -2.999 -2.321 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.098 -5.180 -2.070 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.702 -3.778 -2.832 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.239 -4.804 -1.489 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.593 -7.296 -1.662 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.140 -4.697 -4.995 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.436 -9.272 -3.236 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.983 -6.683 -6.558 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.719 -8.810 -6.726 1.00 0.00 H new