USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 ARG N :NH3+ -115:sc= -0.486 (180deg=-0.966) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.455 -0.191 -0.229 1.00 21.50 N ATOM 2 CA ARG A 1 2.245 -0.093 -1.450 1.00 62.33 C ATOM 3 C ARG A 1 2.032 1.257 -2.129 1.00 32.32 C ATOM 4 O ARG A 1 1.975 1.345 -3.356 1.00 63.11 O ATOM 5 CB ARG A 1 1.877 -1.224 -2.413 1.00 44.22 C ATOM 6 CG ARG A 1 2.147 -2.611 -1.855 1.00 25.41 C ATOM 7 CD ARG A 1 3.476 -3.162 -2.350 1.00 33.22 C ATOM 8 NE ARG A 1 3.502 -4.622 -2.336 1.00 71.34 N ATOM 9 CZ ARG A 1 2.960 -5.376 -3.287 1.00 4.20 C ATOM 10 NH1 ARG A 1 2.354 -4.810 -4.321 1.00 42.24 N ATOM 11 NH2 ARG A 1 3.025 -6.699 -3.204 1.00 41.41 N ATOM 0 H1 ARG A 1 2.091 -0.255 0.592 1.00 21.50 H new ATOM 0 H2 ARG A 1 0.854 0.652 -0.136 1.00 21.50 H new ATOM 0 H3 ARG A 1 0.856 -1.040 -0.270 1.00 21.50 H new ATOM 0 HA ARG A 1 3.297 -0.182 -1.180 1.00 62.33 H new ATOM 0 HB2 ARG A 1 0.820 -1.143 -2.668 1.00 44.22 H new ATOM 0 HB3 ARG A 1 2.438 -1.099 -3.339 1.00 44.22 H new ATOM 0 HG2 ARG A 1 2.151 -2.572 -0.766 1.00 25.41 H new ATOM 0 HG3 ARG A 1 1.341 -3.285 -2.146 1.00 25.41 H new ATOM 0 HD2 ARG A 1 3.661 -2.806 -3.363 1.00 33.22 H new ATOM 0 HD3 ARG A 1 4.283 -2.779 -1.725 1.00 33.22 H new ATOM 0 HE ARG A 1 3.961 -5.089 -1.554 1.00 71.34 H new ATOM 0 HH11 ARG A 1 2.303 -3.794 -4.388 1.00 42.24 H new ATOM 0 HH12 ARG A 1 1.939 -5.391 -5.049 1.00 42.24 H new ATOM 0 HH21 ARG A 1 3.491 -7.138 -2.410 1.00 41.41 H new ATOM 0 HH22 ARG A 1 2.609 -7.277 -3.934 1.00 41.41 H new ATOM 25 N LEU A 2 1.914 2.306 -1.323 1.00 35.24 N ATOM 26 CA LEU A 2 1.706 3.652 -1.844 1.00 52.24 C ATOM 27 C LEU A 2 2.966 4.497 -1.689 1.00 64.11 C ATOM 28 O LEU A 2 2.919 5.612 -1.168 1.00 73.52 O ATOM 29 CB LEU A 2 0.536 4.325 -1.124 1.00 74.44 C ATOM 30 CG LEU A 2 0.390 4.005 0.364 1.00 61.23 C ATOM 31 CD1 LEU A 2 1.678 4.325 1.107 1.00 72.41 C ATOM 32 CD2 LEU A 2 -0.779 4.774 0.963 1.00 64.43 C ATOM 0 H LEU A 2 1.959 2.250 -0.306 1.00 35.24 H new ATOM 0 HA LEU A 2 1.473 3.571 -2.906 1.00 52.24 H new ATOM 0 HB2 LEU A 2 0.640 5.404 -1.234 1.00 74.44 H new ATOM 0 HB3 LEU A 2 -0.387 4.040 -1.629 1.00 74.44 H new ATOM 0 HG LEU A 2 0.189 2.939 0.469 1.00 61.23 H new ATOM 0 HD11 LEU A 2 1.556 4.091 2.165 1.00 72.41 H new ATOM 0 HD12 LEU A 2 2.493 3.730 0.696 1.00 72.41 H new ATOM 0 HD13 LEU A 2 1.910 5.384 0.994 1.00 72.41 H new ATOM 0 HD21 LEU A 2 -0.868 4.534 2.023 1.00 64.43 H new ATOM 0 HD22 LEU A 2 -0.608 5.844 0.847 1.00 64.43 H new ATOM 0 HD23 LEU A 2 -1.699 4.495 0.449 1.00 64.43 H new ATOM 44 N TYR A 3 4.092 3.960 -2.146 1.00 60.20 N ATOM 45 CA TYR A 3 5.366 4.664 -2.058 1.00 33.13 C ATOM 46 C TYR A 3 6.184 4.471 -3.331 1.00 0.51 C ATOM 47 O TYR A 3 6.592 3.357 -3.658 1.00 34.34 O ATOM 48 CB TYR A 3 6.161 4.172 -0.848 1.00 5.15 C ATOM 49 CG TYR A 3 6.352 2.672 -0.817 1.00 11.41 C ATOM 50 CD1 TYR A 3 7.342 2.062 -1.577 1.00 54.12 C ATOM 51 CD2 TYR A 3 5.542 1.866 -0.026 1.00 62.25 C ATOM 52 CE1 TYR A 3 7.518 0.692 -1.553 1.00 4.33 C ATOM 53 CE2 TYR A 3 5.713 0.495 0.005 1.00 12.34 C ATOM 54 CZ TYR A 3 6.702 -0.087 -0.760 1.00 12.32 C ATOM 55 OH TYR A 3 6.876 -1.452 -0.732 1.00 13.55 O ATOM 0 H TYR A 3 4.148 3.039 -2.581 1.00 60.20 H new ATOM 0 HA TYR A 3 5.158 5.727 -1.940 1.00 33.13 H new ATOM 0 HB2 TYR A 3 7.139 4.654 -0.846 1.00 5.15 H new ATOM 0 HB3 TYR A 3 5.650 4.483 0.063 1.00 5.15 H new ATOM 0 HD1 TYR A 3 7.985 2.669 -2.197 1.00 54.12 H new ATOM 0 HD2 TYR A 3 4.766 2.318 0.574 1.00 62.25 H new ATOM 0 HE1 TYR A 3 8.291 0.233 -2.152 1.00 4.33 H new ATOM 0 HE2 TYR A 3 5.075 -0.118 0.625 1.00 12.34 H new ATOM 0 HH TYR A 3 6.221 -1.853 -0.123 1.00 13.55 H new ATOM 65 N ARG A 4 6.421 5.567 -4.045 1.00 72.24 N ATOM 66 CA ARG A 4 7.190 5.520 -5.283 1.00 53.12 C ATOM 67 C ARG A 4 8.679 5.360 -4.992 1.00 41.03 C ATOM 68 O ARG A 4 9.516 6.018 -5.610 1.00 65.44 O ATOM 69 CB ARG A 4 6.953 6.789 -6.104 1.00 10.22 C ATOM 70 CG ARG A 4 7.506 8.047 -5.454 1.00 21.13 C ATOM 71 CD ARG A 4 6.506 9.191 -5.514 1.00 20.14 C ATOM 72 NE ARG A 4 6.648 9.979 -6.735 1.00 23.10 N ATOM 73 CZ ARG A 4 5.913 11.051 -7.008 1.00 32.21 C ATOM 74 NH1 ARG A 4 4.989 11.461 -6.150 1.00 74.40 N ATOM 75 NH2 ARG A 4 6.101 11.716 -8.141 1.00 24.43 N ATOM 0 H ARG A 4 6.092 6.497 -3.788 1.00 72.24 H new ATOM 0 HA ARG A 4 6.855 4.656 -5.857 1.00 53.12 H new ATOM 0 HB2 ARG A 4 7.410 6.667 -7.086 1.00 10.22 H new ATOM 0 HB3 ARG A 4 5.882 6.913 -6.264 1.00 10.22 H new ATOM 0 HG2 ARG A 4 7.761 7.839 -4.415 1.00 21.13 H new ATOM 0 HG3 ARG A 4 8.428 8.342 -5.955 1.00 21.13 H new ATOM 0 HD2 ARG A 4 5.494 8.791 -5.457 1.00 20.14 H new ATOM 0 HD3 ARG A 4 6.643 9.838 -4.647 1.00 20.14 H new ATOM 0 HE ARG A 4 7.350 9.690 -7.416 1.00 23.10 H new ATOM 0 HH11 ARG A 4 4.841 10.953 -5.278 1.00 74.40 H new ATOM 0 HH12 ARG A 4 4.426 12.285 -6.362 1.00 74.40 H new ATOM 0 HH21 ARG A 4 6.811 11.404 -8.804 1.00 24.43 H new ATOM 0 HH22 ARG A 4 5.536 12.539 -8.349 1.00 24.43 H new ATOM 89 N ARG A 5 9.001 4.483 -4.048 1.00 22.45 N ATOM 90 CA ARG A 5 10.389 4.238 -3.674 1.00 31.45 C ATOM 91 C ARG A 5 11.104 3.420 -4.745 1.00 5.10 C ATOM 92 O ARG A 5 12.215 3.755 -5.157 1.00 40.41 O ATOM 93 CB ARG A 5 10.456 3.508 -2.331 1.00 3.25 C ATOM 94 CG ARG A 5 10.430 1.994 -2.458 1.00 24.11 C ATOM 95 CD ARG A 5 10.459 1.320 -1.095 1.00 61.42 C ATOM 96 NE ARG A 5 11.801 1.308 -0.519 1.00 31.34 N ATOM 97 CZ ARG A 5 12.054 0.997 0.748 1.00 53.20 C ATOM 98 NH1 ARG A 5 11.061 0.674 1.566 1.00 42.43 N ATOM 99 NH2 ARG A 5 13.302 1.009 1.199 1.00 74.22 N ATOM 0 H ARG A 5 8.320 3.930 -3.528 1.00 22.45 H new ATOM 0 HA ARG A 5 10.890 5.202 -3.582 1.00 31.45 H new ATOM 0 HB2 ARG A 5 11.367 3.805 -1.811 1.00 3.25 H new ATOM 0 HB3 ARG A 5 9.617 3.827 -1.712 1.00 3.25 H new ATOM 0 HG2 ARG A 5 9.533 1.688 -2.997 1.00 24.11 H new ATOM 0 HG3 ARG A 5 11.285 1.662 -3.047 1.00 24.11 H new ATOM 0 HD2 ARG A 5 9.779 1.839 -0.419 1.00 61.42 H new ATOM 0 HD3 ARG A 5 10.096 0.297 -1.189 1.00 61.42 H new ATOM 0 HE ARG A 5 12.587 1.552 -1.122 1.00 31.34 H new ATOM 0 HH11 ARG A 5 10.100 0.664 1.223 1.00 42.43 H new ATOM 0 HH12 ARG A 5 11.258 0.436 2.538 1.00 42.43 H new ATOM 0 HH21 ARG A 5 14.068 1.257 0.573 1.00 74.22 H new ATOM 0 HH22 ARG A 5 13.495 0.770 2.172 1.00 74.22 H new ATOM 113 N ARG A 6 10.461 2.346 -5.191 1.00 12.30 N ATOM 114 CA ARG A 6 11.036 1.480 -6.213 1.00 3.13 C ATOM 115 C ARG A 6 10.800 2.053 -7.607 1.00 71.11 C ATOM 116 O ARG A 6 11.746 2.341 -8.340 1.00 4.42 O ATOM 117 CB ARG A 6 10.437 0.076 -6.118 1.00 55.01 C ATOM 118 CG ARG A 6 10.021 -0.315 -4.709 1.00 65.43 C ATOM 119 CD ARG A 6 9.821 -1.818 -4.585 1.00 11.43 C ATOM 120 NE ARG A 6 9.086 -2.368 -5.721 1.00 1.25 N ATOM 121 CZ ARG A 6 9.082 -3.658 -6.038 1.00 42.42 C ATOM 122 NH1 ARG A 6 9.770 -4.525 -5.309 1.00 60.40 N ATOM 123 NH2 ARG A 6 8.389 -4.082 -7.087 1.00 13.31 N ATOM 0 H ARG A 6 9.541 2.055 -4.860 1.00 12.30 H new ATOM 0 HA ARG A 6 12.111 1.421 -6.041 1.00 3.13 H new ATOM 0 HB2 ARG A 6 9.569 0.016 -6.774 1.00 55.01 H new ATOM 0 HB3 ARG A 6 11.166 -0.646 -6.486 1.00 55.01 H new ATOM 0 HG2 ARG A 6 10.781 0.012 -4.000 1.00 65.43 H new ATOM 0 HG3 ARG A 6 9.097 0.199 -4.445 1.00 65.43 H new ATOM 0 HD2 ARG A 6 10.792 -2.308 -4.510 1.00 11.43 H new ATOM 0 HD3 ARG A 6 9.281 -2.037 -3.664 1.00 11.43 H new ATOM 0 HE ARG A 6 8.546 -1.727 -6.303 1.00 1.25 H new ATOM 0 HH11 ARG A 6 10.304 -4.202 -4.502 1.00 60.40 H new ATOM 0 HH12 ARG A 6 9.765 -5.515 -5.555 1.00 60.40 H new ATOM 0 HH21 ARG A 6 7.859 -3.417 -7.651 1.00 13.31 H new ATOM 0 HH22 ARG A 6 8.386 -5.073 -7.330 1.00 13.31 H new ATOM 137 N PHE A 7 9.531 2.214 -7.968 1.00 1.44 N ATOM 138 CA PHE A 7 9.170 2.751 -9.275 1.00 10.25 C ATOM 139 C PHE A 7 8.081 3.812 -9.145 1.00 34.32 C ATOM 140 O PHE A 7 8.360 5.010 -9.160 1.00 3.51 O ATOM 141 CB PHE A 7 8.696 1.627 -10.198 1.00 32.02 C ATOM 142 CG PHE A 7 7.522 0.862 -9.657 1.00 22.44 C ATOM 143 CD1 PHE A 7 7.531 0.381 -8.357 1.00 64.11 C ATOM 144 CD2 PHE A 7 6.410 0.622 -10.448 1.00 10.45 C ATOM 145 CE1 PHE A 7 6.453 -0.323 -7.856 1.00 30.52 C ATOM 146 CE2 PHE A 7 5.329 -0.081 -9.952 1.00 14.14 C ATOM 147 CZ PHE A 7 5.351 -0.555 -8.655 1.00 35.54 C ATOM 0 H PHE A 7 8.736 1.980 -7.374 1.00 1.44 H new ATOM 0 HA PHE A 7 10.056 3.217 -9.707 1.00 10.25 H new ATOM 0 HB2 PHE A 7 8.428 2.051 -11.166 1.00 32.02 H new ATOM 0 HB3 PHE A 7 9.522 0.936 -10.370 1.00 32.02 H new ATOM 0 HD1 PHE A 7 8.391 0.559 -7.728 1.00 64.11 H new ATOM 0 HD2 PHE A 7 6.388 0.989 -11.464 1.00 10.45 H new ATOM 0 HE1 PHE A 7 6.472 -0.691 -6.841 1.00 30.52 H new ATOM 0 HE2 PHE A 7 4.467 -0.260 -10.578 1.00 14.14 H new ATOM 0 HZ PHE A 7 4.508 -1.106 -8.266 1.00 35.54 H new ATOM 157 N VAL A 8 6.836 3.361 -9.018 1.00 4.01 N ATOM 158 CA VAL A 8 5.704 4.270 -8.885 1.00 70.31 C ATOM 159 C VAL A 8 4.784 3.839 -7.748 1.00 60.23 C ATOM 160 O VAL A 8 3.700 4.393 -7.568 1.00 52.54 O ATOM 161 CB VAL A 8 4.889 4.345 -10.190 1.00 10.32 C ATOM 162 CG1 VAL A 8 5.566 3.541 -11.290 1.00 14.44 C ATOM 163 CG2 VAL A 8 3.467 3.856 -9.958 1.00 42.54 C ATOM 0 H VAL A 8 6.587 2.372 -9.005 1.00 4.01 H new ATOM 0 HA VAL A 8 6.113 5.256 -8.663 1.00 70.31 H new ATOM 0 HB VAL A 8 4.843 5.386 -10.510 1.00 10.32 H new ATOM 0 HG11 VAL A 8 4.976 3.606 -12.204 1.00 14.44 H new ATOM 0 HG12 VAL A 8 6.563 3.942 -11.473 1.00 14.44 H new ATOM 0 HG13 VAL A 8 5.645 2.498 -10.982 1.00 14.44 H new ATOM 0 HG21 VAL A 8 2.905 3.916 -10.890 1.00 42.54 H new ATOM 0 HG22 VAL A 8 3.489 2.822 -9.613 1.00 42.54 H new ATOM 0 HG23 VAL A 8 2.986 4.479 -9.204 1.00 42.54 H new ATOM 173 N VAL A 9 5.224 2.846 -6.982 1.00 62.42 N ATOM 174 CA VAL A 9 4.441 2.340 -5.861 1.00 2.42 C ATOM 175 C VAL A 9 3.837 3.484 -5.053 1.00 73.44 C ATOM 176 O VAL A 9 3.059 3.260 -4.127 1.00 73.21 O ATOM 177 CB VAL A 9 5.298 1.464 -4.928 1.00 11.34 C ATOM 178 CG1 VAL A 9 4.861 0.010 -5.010 1.00 71.24 C ATOM 179 CG2 VAL A 9 6.773 1.607 -5.270 1.00 23.41 C ATOM 0 H VAL A 9 6.119 2.376 -7.117 1.00 62.42 H new ATOM 0 HA VAL A 9 3.640 1.733 -6.282 1.00 2.42 H new ATOM 0 HB VAL A 9 5.152 1.804 -3.903 1.00 11.34 H new ATOM 0 HG11 VAL A 9 5.478 -0.593 -4.344 1.00 71.24 H new ATOM 0 HG12 VAL A 9 3.816 -0.073 -4.711 1.00 71.24 H new ATOM 0 HG13 VAL A 9 4.975 -0.347 -6.033 1.00 71.24 H new ATOM 0 HG21 VAL A 9 7.364 0.981 -4.601 1.00 23.41 H new ATOM 0 HG22 VAL A 9 6.939 1.294 -6.301 1.00 23.41 H new ATOM 0 HG23 VAL A 9 7.074 2.648 -5.154 1.00 23.41 H new ATOM 189 N GLY A 10 4.200 4.711 -5.412 1.00 41.41 N ATOM 190 CA GLY A 10 3.684 5.872 -4.711 1.00 51.41 C ATOM 191 C GLY A 10 2.228 5.713 -4.319 1.00 43.20 C ATOM 192 O GLY A 10 1.766 6.329 -3.359 1.00 3.54 O ATOM 0 H GLY A 10 4.842 4.922 -6.176 1.00 41.41 H new ATOM 0 HA2 GLY A 10 4.281 6.047 -3.816 1.00 51.41 H new ATOM 0 HA3 GLY A 10 3.793 6.753 -5.344 1.00 51.41 H new ATOM 196 N ARG A 11 1.503 4.886 -5.065 1.00 24.34 N ATOM 197 CA ARG A 11 0.091 4.650 -4.791 1.00 71.14 C ATOM 198 C ARG A 11 -0.195 3.157 -4.659 1.00 75.14 C ATOM 199 O ARG A 11 -0.571 2.499 -5.630 1.00 34.03 O ATOM 200 CB ARG A 11 -0.772 5.249 -5.903 1.00 15.31 C ATOM 201 CG ARG A 11 -0.084 5.283 -7.258 1.00 33.43 C ATOM 202 CD ARG A 11 -0.693 6.339 -8.166 1.00 51.40 C ATOM 203 NE ARG A 11 -2.069 6.017 -8.535 1.00 0.20 N ATOM 204 CZ ARG A 11 -2.699 6.562 -9.569 1.00 53.53 C ATOM 205 NH1 ARG A 11 -2.080 7.452 -10.334 1.00 32.35 N ATOM 206 NH2 ARG A 11 -3.952 6.218 -9.841 1.00 44.04 N ATOM 0 H ARG A 11 1.870 4.368 -5.864 1.00 24.34 H new ATOM 0 HA ARG A 11 -0.157 5.135 -3.847 1.00 71.14 H new ATOM 0 HB2 ARG A 11 -1.693 4.672 -5.987 1.00 15.31 H new ATOM 0 HB3 ARG A 11 -1.056 6.264 -5.624 1.00 15.31 H new ATOM 0 HG2 ARG A 11 0.978 5.487 -7.123 1.00 33.43 H new ATOM 0 HG3 ARG A 11 -0.163 4.305 -7.732 1.00 33.43 H new ATOM 0 HD2 ARG A 11 -0.669 7.306 -7.664 1.00 51.40 H new ATOM 0 HD3 ARG A 11 -0.089 6.434 -9.068 1.00 51.40 H new ATOM 0 HE ARG A 11 -2.574 5.336 -7.967 1.00 0.20 H new ATOM 0 HH11 ARG A 11 -1.117 7.719 -10.129 1.00 32.35 H new ATOM 0 HH12 ARG A 11 -2.567 7.869 -11.128 1.00 32.35 H new ATOM 0 HH21 ARG A 11 -4.432 5.534 -9.255 1.00 44.04 H new ATOM 0 HH22 ARG A 11 -4.435 6.637 -10.636 1.00 44.04 H new