USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 150:sc= -1.29 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.248 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.000 0.254 -0.293 1.00 0.00 N ATOM 2 CA ALA A 1 2.091 0.121 -1.252 1.00 0.00 C ATOM 3 C ALA A 1 2.797 1.455 -1.468 1.00 0.00 C ATOM 4 O ALA A 1 2.291 2.331 -2.170 1.00 0.00 O ATOM 5 CB ALA A 1 1.568 -0.422 -2.574 1.00 0.00 C ATOM 0 H1 ALA A 1 0.537 -0.668 -0.164 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.377 0.582 0.619 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.307 0.943 -0.649 1.00 0.00 H new ATOM 0 HA ALA A 1 2.817 -0.583 -0.844 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.393 -0.516 -3.280 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.115 -1.400 -2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.821 0.261 -2.978 1.00 0.00 H new ATOM 11 N CYS A 2 3.969 1.604 -0.860 1.00 0.00 N ATOM 12 CA CYS A 2 4.746 2.831 -0.985 1.00 0.00 C ATOM 13 C CYS A 2 5.863 2.667 -2.011 1.00 0.00 C ATOM 14 O CYS A 2 6.161 1.555 -2.447 1.00 0.00 O ATOM 15 CB CYS A 2 5.337 3.225 0.370 1.00 0.00 C ATOM 16 SG CYS A 2 4.091 3.599 1.645 1.00 0.00 S ATOM 0 H CYS A 2 4.402 0.889 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 2 4.077 3.621 -1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.973 2.415 0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.977 4.097 0.235 1.00 0.00 H new ATOM 21 N PHE A 3 6.477 3.782 -2.393 1.00 0.00 N ATOM 22 CA PHE A 3 7.560 3.762 -3.369 1.00 0.00 C ATOM 23 C PHE A 3 8.551 4.892 -3.104 1.00 0.00 C ATOM 24 O PHE A 3 8.159 6.015 -2.785 1.00 0.00 O ATOM 25 CB PHE A 3 7.000 3.882 -4.787 1.00 0.00 C ATOM 26 CG PHE A 3 5.559 4.305 -4.829 1.00 0.00 C ATOM 27 CD1 PHE A 3 5.219 5.640 -4.982 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.545 3.368 -4.714 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.894 6.032 -5.021 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.218 3.755 -4.753 1.00 0.00 C ATOM 31 CZ PHE A 3 2.893 5.088 -4.905 1.00 0.00 C ATOM 0 H PHE A 3 6.243 4.711 -2.042 1.00 0.00 H new ATOM 0 HA PHE A 3 8.085 2.811 -3.273 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.598 4.602 -5.345 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.103 2.922 -5.292 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.998 6.382 -5.072 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.794 2.324 -4.593 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.642 7.075 -5.142 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.436 3.015 -4.665 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.857 5.392 -4.933 1.00 0.00 H new ATOM 41 N LEU A 4 9.837 4.586 -3.238 1.00 0.00 N ATOM 42 CA LEU A 4 10.886 5.574 -3.013 1.00 0.00 C ATOM 43 C LEU A 4 10.900 6.617 -4.126 1.00 0.00 C ATOM 44 O LEU A 4 10.833 6.280 -5.309 1.00 0.00 O ATOM 45 CB LEU A 4 12.250 4.888 -2.924 1.00 0.00 C ATOM 46 CG LEU A 4 13.463 5.761 -3.247 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.628 6.854 -2.202 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.723 4.912 -3.337 1.00 0.00 C ATOM 0 H LEU A 4 10.178 3.662 -3.501 1.00 0.00 H new ATOM 0 HA LEU A 4 10.678 6.079 -2.070 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.370 4.493 -1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.250 4.035 -3.603 1.00 0.00 H new ATOM 0 HG LEU A 4 13.298 6.234 -4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.496 7.465 -2.449 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.736 7.480 -2.187 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.770 6.401 -1.221 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.576 5.550 -3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.892 4.410 -2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.604 4.167 -4.124 1.00 0.00 H new ATOM 60 N THR A 5 10.989 7.886 -3.741 1.00 0.00 N ATOM 61 CA THR A 5 11.013 8.978 -4.706 1.00 0.00 C ATOM 62 C THR A 5 12.190 9.912 -4.449 1.00 0.00 C ATOM 63 O THR A 5 12.716 9.973 -3.338 1.00 0.00 O ATOM 64 CB THR A 5 9.707 9.793 -4.664 1.00 0.00 C ATOM 65 OG1 THR A 5 9.211 9.856 -3.322 1.00 0.00 O ATOM 66 CG2 THR A 5 8.654 9.174 -5.571 1.00 0.00 C ATOM 0 H THR A 5 11.046 8.183 -2.767 1.00 0.00 H new ATOM 0 HA THR A 5 11.119 8.527 -5.692 1.00 0.00 H new ATOM 0 HB THR A 5 9.922 10.801 -5.018 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.721 10.695 -3.193 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.740 9.767 -5.525 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.023 9.155 -6.597 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.443 8.156 -5.242 1.00 0.00 H new ATOM 74 N ARG A 6 12.598 10.640 -5.484 1.00 0.00 N ATOM 75 CA ARG A 6 13.714 11.571 -5.371 1.00 0.00 C ATOM 76 C ARG A 6 13.293 12.836 -4.627 1.00 0.00 C ATOM 77 O ARG A 6 14.112 13.720 -4.371 1.00 0.00 O ATOM 78 CB ARG A 6 14.246 11.935 -6.758 1.00 0.00 C ATOM 79 CG ARG A 6 14.186 10.788 -7.753 1.00 0.00 C ATOM 80 CD ARG A 6 14.839 9.533 -7.197 1.00 0.00 C ATOM 81 NE ARG A 6 13.868 8.469 -6.959 1.00 0.00 N ATOM 82 CZ ARG A 6 14.184 7.180 -6.919 1.00 0.00 C ATOM 83 NH1 ARG A 6 15.440 6.796 -7.101 1.00 0.00 N ATOM 84 NH2 ARG A 6 13.243 6.271 -6.697 1.00 0.00 N ATOM 0 H ARG A 6 12.172 10.603 -6.410 1.00 0.00 H new ATOM 0 HA ARG A 6 14.506 11.082 -4.803 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.672 12.775 -7.149 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.279 12.271 -6.665 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.147 10.577 -8.005 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.685 11.080 -8.677 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.599 9.181 -7.895 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.349 9.773 -6.264 1.00 0.00 H new ATOM 0 HE ARG A 6 12.893 8.730 -6.815 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.166 7.491 -7.272 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.680 5.805 -7.070 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.276 6.562 -6.557 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.487 5.281 -6.667 1.00 0.00 H new ATOM 98 N LEU A 7 12.012 12.915 -4.284 1.00 0.00 N ATOM 99 CA LEU A 7 11.482 14.072 -3.571 1.00 0.00 C ATOM 100 C LEU A 7 11.876 14.031 -2.098 1.00 0.00 C ATOM 101 O LEU A 7 11.958 15.065 -1.437 1.00 0.00 O ATOM 102 CB LEU A 7 9.959 14.121 -3.701 1.00 0.00 C ATOM 103 CG LEU A 7 9.347 15.509 -3.900 1.00 0.00 C ATOM 104 CD1 LEU A 7 9.620 16.391 -2.691 1.00 0.00 C ATOM 105 CD2 LEU A 7 9.889 16.154 -5.167 1.00 0.00 C ATOM 0 H LEU A 7 11.322 12.192 -4.488 1.00 0.00 H new ATOM 0 HA LEU A 7 11.909 14.970 -4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.666 13.492 -4.542 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.523 13.679 -2.805 1.00 0.00 H new ATOM 0 HG LEU A 7 8.268 15.398 -4.006 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.177 17.374 -2.851 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.183 15.936 -1.802 1.00 0.00 H new ATOM 0 HD13 LEU A 7 10.696 16.496 -2.553 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.443 17.141 -5.293 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.972 16.253 -5.091 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.641 15.532 -6.027 1.00 0.00 H new ATOM 117 N GLY A 8 12.123 12.827 -1.589 1.00 0.00 N ATOM 118 CA GLY A 8 12.508 12.674 -0.199 1.00 0.00 C ATOM 119 C GLY A 8 12.687 11.221 0.197 1.00 0.00 C ATOM 120 O GLY A 8 13.804 10.774 0.459 1.00 0.00 O ATOM 0 H GLY A 8 12.063 11.955 -2.115 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.439 13.213 -0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.749 13.130 0.437 1.00 0.00 H new ATOM 124 N THR A 9 11.584 10.481 0.242 1.00 0.00 N ATOM 125 CA THR A 9 11.623 9.072 0.611 1.00 0.00 C ATOM 126 C THR A 9 10.352 8.353 0.173 1.00 0.00 C ATOM 127 O THR A 9 9.544 8.902 -0.577 1.00 0.00 O ATOM 128 CB THR A 9 11.801 8.894 2.131 1.00 0.00 C ATOM 129 OG1 THR A 9 11.920 10.173 2.763 1.00 0.00 O ATOM 130 CG2 THR A 9 13.034 8.056 2.436 1.00 0.00 C ATOM 0 H THR A 9 10.652 10.835 0.027 1.00 0.00 H new ATOM 0 HA THR A 9 12.480 8.635 0.098 1.00 0.00 H new ATOM 0 HB THR A 9 10.924 8.377 2.520 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.031 10.051 3.729 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.140 7.944 3.515 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.928 7.073 1.977 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.918 8.551 2.034 1.00 0.00 H new ATOM 138 N TYR A 10 10.181 7.123 0.645 1.00 0.00 N ATOM 139 CA TYR A 10 9.008 6.329 0.300 1.00 0.00 C ATOM 140 C TYR A 10 7.730 7.147 0.456 1.00 0.00 C ATOM 141 O TYR A 10 7.414 7.624 1.546 1.00 0.00 O ATOM 142 CB TYR A 10 8.937 5.078 1.178 1.00 0.00 C ATOM 143 CG TYR A 10 9.349 3.811 0.462 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.665 2.620 0.670 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.421 3.806 -0.421 1.00 0.00 C ATOM 146 CE1 TYR A 10 9.038 1.460 0.019 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.800 2.651 -1.077 1.00 0.00 C ATOM 148 CZ TYR A 10 10.105 1.481 -0.854 1.00 0.00 C ATOM 149 OH TYR A 10 10.481 0.328 -1.505 1.00 0.00 O ATOM 0 H TYR A 10 10.840 6.655 1.267 1.00 0.00 H new ATOM 0 HA TYR A 10 9.099 6.028 -0.744 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.578 5.218 2.048 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.918 4.961 1.548 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.828 2.601 1.352 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.968 4.721 -0.598 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.497 0.542 0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.636 2.664 -1.761 1.00 0.00 H new ATOM 0 HH TYR A 10 11.249 0.515 -2.084 1.00 0.00 H new ATOM 159 N VAL A 11 6.998 7.304 -0.642 1.00 0.00 N ATOM 160 CA VAL A 11 5.753 8.062 -0.628 1.00 0.00 C ATOM 161 C VAL A 11 4.613 7.259 -1.244 1.00 0.00 C ATOM 162 O VAL A 11 4.760 6.675 -2.318 1.00 0.00 O ATOM 163 CB VAL A 11 5.898 9.393 -1.390 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.451 9.152 -2.786 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.562 10.118 -1.455 1.00 0.00 C ATOM 0 H VAL A 11 7.246 6.916 -1.552 1.00 0.00 H new ATOM 0 HA VAL A 11 5.523 8.272 0.416 1.00 0.00 H new ATOM 0 HB VAL A 11 6.603 10.025 -0.850 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.546 10.104 -3.309 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.430 8.678 -2.713 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.773 8.501 -3.338 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.683 11.056 -1.997 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.833 9.493 -1.971 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.211 10.325 -0.444 1.00 0.00 H new ATOM 175 N CYS A 12 3.476 7.232 -0.556 1.00 0.00 N ATOM 176 CA CYS A 12 2.310 6.500 -1.035 1.00 0.00 C ATOM 177 C CYS A 12 1.063 7.380 -0.997 1.00 0.00 C ATOM 178 O CYS A 12 0.105 7.146 -1.734 1.00 0.00 O ATOM 179 CB CYS A 12 2.087 5.245 -0.189 1.00 0.00 C ATOM 180 SG CYS A 12 3.066 5.200 1.347 1.00 0.00 S ATOM 0 H CYS A 12 3.338 7.709 0.335 1.00 0.00 H new ATOM 0 HA CYS A 12 2.495 6.206 -2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.029 5.174 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.331 4.368 -0.788 1.00 0.00 H new TER 185 CYS A 12