USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=4 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+ 167:sc= -0.0122 (180deg=-0.177) USER MOD Single : A 5 THR OG1 : rot 33:sc= -1.16 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.113 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.121 -0.431 -1.551 1.00 0.00 N ATOM 2 CA ALA A 1 3.127 -0.465 -0.497 1.00 0.00 C ATOM 3 C ALA A 1 4.072 0.728 -0.601 1.00 0.00 C ATOM 4 O ALA A 1 5.267 0.611 -0.331 1.00 0.00 O ATOM 5 CB ALA A 1 3.910 -1.768 -0.556 1.00 0.00 C ATOM 0 H1 ALA A 1 1.635 -1.349 -1.597 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.429 0.317 -1.346 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.581 -0.237 -2.463 1.00 0.00 H new ATOM 0 HA ALA A 1 2.614 -0.406 0.463 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.658 -1.779 0.237 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.228 -2.608 -0.424 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.406 -1.851 -1.523 1.00 0.00 H new ATOM 11 N CYS A 2 3.528 1.875 -0.995 1.00 0.00 N ATOM 12 CA CYS A 2 4.323 3.089 -1.136 1.00 0.00 C ATOM 13 C CYS A 2 5.443 2.891 -2.153 1.00 0.00 C ATOM 14 O CYS A 2 5.671 1.780 -2.634 1.00 0.00 O ATOM 15 CB CYS A 2 4.912 3.498 0.215 1.00 0.00 C ATOM 16 SG CYS A 2 3.664 3.856 1.493 1.00 0.00 S ATOM 0 H CYS A 2 2.540 1.989 -1.222 1.00 0.00 H new ATOM 0 HA CYS A 2 3.667 3.883 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.563 2.700 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.536 4.380 0.075 1.00 0.00 H new ATOM 21 N PHE A 3 6.140 3.975 -2.477 1.00 0.00 N ATOM 22 CA PHE A 3 7.236 3.921 -3.437 1.00 0.00 C ATOM 23 C PHE A 3 8.280 4.992 -3.131 1.00 0.00 C ATOM 24 O PHE A 3 7.942 6.118 -2.764 1.00 0.00 O ATOM 25 CB PHE A 3 6.705 4.102 -4.860 1.00 0.00 C ATOM 26 CG PHE A 3 5.290 4.604 -4.913 1.00 0.00 C ATOM 27 CD1 PHE A 3 5.025 5.961 -5.007 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.225 3.719 -4.867 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.724 6.426 -5.056 1.00 0.00 C ATOM 30 CE2 PHE A 3 2.922 4.178 -4.916 1.00 0.00 C ATOM 31 CZ PHE A 3 2.672 5.533 -5.009 1.00 0.00 C ATOM 0 H PHE A 3 5.965 4.902 -2.089 1.00 0.00 H new ATOM 0 HA PHE A 3 7.710 2.943 -3.355 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.350 4.800 -5.394 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.764 3.149 -5.385 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.844 6.664 -5.042 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.415 2.658 -4.792 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.531 7.486 -5.131 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.100 3.478 -4.882 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.655 5.894 -5.045 1.00 0.00 H new ATOM 41 N LEU A 4 9.549 4.632 -3.285 1.00 0.00 N ATOM 42 CA LEU A 4 10.644 5.561 -3.025 1.00 0.00 C ATOM 43 C LEU A 4 10.691 6.657 -4.084 1.00 0.00 C ATOM 44 O LEU A 4 10.712 6.378 -5.283 1.00 0.00 O ATOM 45 CB LEU A 4 11.977 4.812 -2.991 1.00 0.00 C ATOM 46 CG LEU A 4 13.219 5.636 -3.331 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.442 6.720 -2.288 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.443 4.738 -3.439 1.00 0.00 C ATOM 0 H LEU A 4 9.846 3.704 -3.588 1.00 0.00 H new ATOM 0 HA LEU A 4 10.470 6.026 -2.055 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.108 4.389 -1.995 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.919 3.976 -3.687 1.00 0.00 H new ATOM 0 HG LEU A 4 13.059 6.116 -4.297 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.330 7.296 -2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.576 7.381 -2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.580 6.260 -1.309 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.317 5.342 -3.682 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.606 4.229 -2.489 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.284 3.999 -4.224 1.00 0.00 H new ATOM 60 N THR A 5 10.709 7.908 -3.633 1.00 0.00 N ATOM 61 CA THR A 5 10.754 9.047 -4.541 1.00 0.00 C ATOM 62 C THR A 5 12.021 9.869 -4.330 1.00 0.00 C ATOM 63 O THR A 5 12.527 9.969 -3.213 1.00 0.00 O ATOM 64 CB THR A 5 9.527 9.960 -4.359 1.00 0.00 C ATOM 65 OG1 THR A 5 9.148 10.002 -2.979 1.00 0.00 O ATOM 66 CG2 THR A 5 8.357 9.468 -5.197 1.00 0.00 C ATOM 0 H THR A 5 10.693 8.157 -2.644 1.00 0.00 H new ATOM 0 HA THR A 5 10.750 8.644 -5.554 1.00 0.00 H new ATOM 0 HB THR A 5 9.795 10.963 -4.692 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.948 9.930 -2.418 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.502 10.129 -5.052 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.639 9.466 -6.250 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.090 8.457 -4.891 1.00 0.00 H new ATOM 74 N ARG A 6 12.527 10.455 -5.410 1.00 0.00 N ATOM 75 CA ARG A 6 13.735 11.268 -5.342 1.00 0.00 C ATOM 76 C ARG A 6 13.471 12.573 -4.597 1.00 0.00 C ATOM 77 O ARG A 6 14.398 13.327 -4.296 1.00 0.00 O ATOM 78 CB ARG A 6 14.254 11.567 -6.750 1.00 0.00 C ATOM 79 CG ARG A 6 14.719 10.332 -7.503 1.00 0.00 C ATOM 80 CD ARG A 6 13.557 9.624 -8.182 1.00 0.00 C ATOM 81 NE ARG A 6 13.114 8.453 -7.430 1.00 0.00 N ATOM 82 CZ ARG A 6 13.719 7.272 -7.487 1.00 0.00 C ATOM 83 NH1 ARG A 6 14.787 7.106 -8.256 1.00 0.00 N ATOM 84 NH2 ARG A 6 13.257 6.253 -6.773 1.00 0.00 N ATOM 0 H ARG A 6 12.119 10.382 -6.342 1.00 0.00 H new ATOM 0 HA ARG A 6 14.492 10.705 -4.796 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.466 12.056 -7.322 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.082 12.273 -6.681 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.460 10.617 -8.250 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.211 9.647 -6.812 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.725 10.319 -8.294 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.855 9.319 -9.185 1.00 0.00 H new ATOM 0 HE ARG A 6 12.296 8.547 -6.828 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.146 7.887 -8.806 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.249 6.198 -8.298 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.437 6.376 -6.180 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.722 5.346 -6.818 1.00 0.00 H new ATOM 98 N LEU A 7 12.203 12.834 -4.303 1.00 0.00 N ATOM 99 CA LEU A 7 11.816 14.048 -3.593 1.00 0.00 C ATOM 100 C LEU A 7 12.238 13.981 -2.129 1.00 0.00 C ATOM 101 O LEU A 7 12.485 15.007 -1.496 1.00 0.00 O ATOM 102 CB LEU A 7 10.304 14.260 -3.691 1.00 0.00 C ATOM 103 CG LEU A 7 9.823 15.710 -3.611 1.00 0.00 C ATOM 104 CD1 LEU A 7 10.219 16.473 -4.865 1.00 0.00 C ATOM 105 CD2 LEU A 7 8.316 15.761 -3.408 1.00 0.00 C ATOM 0 H LEU A 7 11.424 12.221 -4.545 1.00 0.00 H new ATOM 0 HA LEU A 7 12.326 14.891 -4.060 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.958 13.835 -4.633 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.825 13.695 -2.891 1.00 0.00 H new ATOM 0 HG LEU A 7 10.302 16.185 -2.755 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.869 17.502 -4.790 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.304 16.466 -4.968 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.769 15.999 -5.737 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.991 16.800 -3.353 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.819 15.269 -4.244 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.056 15.250 -2.481 1.00 0.00 H new ATOM 117 N GLY A 8 12.320 12.766 -1.597 1.00 0.00 N ATOM 118 CA GLY A 8 12.714 12.587 -0.212 1.00 0.00 C ATOM 119 C GLY A 8 12.814 11.126 0.179 1.00 0.00 C ATOM 120 O GLY A 8 13.908 10.609 0.407 1.00 0.00 O ATOM 0 H GLY A 8 12.121 11.902 -2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.677 13.071 -0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.991 13.084 0.435 1.00 0.00 H new ATOM 124 N THR A 9 11.668 10.457 0.260 1.00 0.00 N ATOM 125 CA THR A 9 11.629 9.048 0.629 1.00 0.00 C ATOM 126 C THR A 9 10.326 8.397 0.180 1.00 0.00 C ATOM 127 O THR A 9 9.547 8.993 -0.565 1.00 0.00 O ATOM 128 CB THR A 9 11.786 8.861 2.150 1.00 0.00 C ATOM 129 OG1 THR A 9 11.920 10.135 2.789 1.00 0.00 O ATOM 130 CG2 THR A 9 12.999 7.999 2.467 1.00 0.00 C ATOM 0 H THR A 9 10.754 10.869 0.075 1.00 0.00 H new ATOM 0 HA THR A 9 12.465 8.566 0.123 1.00 0.00 H new ATOM 0 HB THR A 9 10.895 8.359 2.526 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.018 10.007 3.756 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.089 7.881 3.547 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.880 7.020 2.004 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.897 8.478 2.078 1.00 0.00 H new ATOM 138 N TYR A 10 10.093 7.172 0.638 1.00 0.00 N ATOM 139 CA TYR A 10 8.884 6.440 0.282 1.00 0.00 C ATOM 140 C TYR A 10 7.647 7.316 0.450 1.00 0.00 C ATOM 141 O TYR A 10 7.438 7.921 1.502 1.00 0.00 O ATOM 142 CB TYR A 10 8.752 5.182 1.142 1.00 0.00 C ATOM 143 CG TYR A 10 9.058 3.903 0.396 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.262 2.775 0.555 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.144 3.821 -0.467 1.00 0.00 C ATOM 146 CE1 TYR A 10 8.538 1.604 -0.124 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.427 2.655 -1.151 1.00 0.00 C ATOM 148 CZ TYR A 10 9.621 1.549 -0.976 1.00 0.00 C ATOM 149 OH TYR A 10 9.900 0.385 -1.655 1.00 0.00 O ATOM 0 H TYR A 10 10.726 6.665 1.257 1.00 0.00 H new ATOM 0 HA TYR A 10 8.962 6.149 -0.766 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.424 5.264 1.996 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.738 5.128 1.538 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.413 2.815 1.221 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.778 4.684 -0.605 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.909 0.736 0.012 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.274 2.609 -1.819 1.00 0.00 H new ATOM 0 HH TYR A 10 10.695 0.515 -2.214 1.00 0.00 H new ATOM 159 N VAL A 11 6.828 7.379 -0.595 1.00 0.00 N ATOM 160 CA VAL A 11 5.610 8.180 -0.565 1.00 0.00 C ATOM 161 C VAL A 11 4.450 7.441 -1.224 1.00 0.00 C ATOM 162 O VAL A 11 4.617 6.802 -2.263 1.00 0.00 O ATOM 163 CB VAL A 11 5.810 9.534 -1.272 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.350 9.327 -2.678 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.506 10.316 -1.302 1.00 0.00 C ATOM 0 H VAL A 11 6.986 6.885 -1.473 1.00 0.00 H new ATOM 0 HA VAL A 11 5.375 8.358 0.484 1.00 0.00 H new ATOM 0 HB VAL A 11 6.542 10.114 -0.710 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.485 10.294 -3.162 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.308 8.810 -2.627 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.645 8.728 -3.254 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.665 11.270 -1.805 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.751 9.744 -1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.166 10.496 -0.282 1.00 0.00 H new ATOM 175 N CYS A 12 3.274 7.534 -0.614 1.00 0.00 N ATOM 176 CA CYS A 12 2.084 6.875 -1.140 1.00 0.00 C ATOM 177 C CYS A 12 0.888 7.822 -1.128 1.00 0.00 C ATOM 178 O CYS A 12 0.525 8.366 -0.085 1.00 0.00 O ATOM 179 CB CYS A 12 1.766 5.622 -0.322 1.00 0.00 C ATOM 180 SG CYS A 12 2.688 5.502 1.244 1.00 0.00 S ATOM 0 H CYS A 12 3.119 8.060 0.246 1.00 0.00 H new ATOM 0 HA CYS A 12 2.285 6.585 -2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.698 5.605 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.983 4.742 -0.927 1.00 0.00 H new TER 185 CYS A 12