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+ 154:sc= -0.107 (180deg=-0.991) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.993 -0.600 -0.350 1.00 1.41 N ATOM 2 CA ARG A 1 2.741 -0.414 -1.588 1.00 32.12 C ATOM 3 C ARG A 1 2.392 0.921 -2.239 1.00 2.35 C ATOM 4 O ARG A 1 2.304 1.023 -3.463 1.00 2.41 O ATOM 5 CB ARG A 1 2.450 -1.559 -2.560 1.00 44.33 C ATOM 6 CG ARG A 1 0.970 -1.871 -2.709 1.00 43.21 C ATOM 7 CD ARG A 1 0.630 -3.240 -2.142 1.00 60.34 C ATOM 8 NE ARG A 1 -0.764 -3.602 -2.385 1.00 10.13 N ATOM 9 CZ ARG A 1 -1.353 -4.661 -1.842 1.00 35.23 C ATOM 10 NH1 ARG A 1 -0.674 -5.459 -1.030 1.00 5.34 N ATOM 11 NH2 ARG A 1 -2.626 -4.924 -2.110 1.00 60.44 N ATOM 0 H1 ARG A 1 1.886 -1.617 -0.158 1.00 1.41 H new ATOM 0 H2 ARG A 1 2.505 -0.151 0.436 1.00 1.41 H new ATOM 0 H3 ARG A 1 1.053 -0.165 -0.444 1.00 1.41 H new ATOM 0 HA ARG A 1 3.804 -0.413 -1.345 1.00 32.12 H new ATOM 0 HB2 ARG A 1 2.860 -1.307 -3.538 1.00 44.33 H new ATOM 0 HB3 ARG A 1 2.969 -2.455 -2.219 1.00 44.33 H new ATOM 0 HG2 ARG A 1 0.383 -1.108 -2.198 1.00 43.21 H new ATOM 0 HG3 ARG A 1 0.693 -1.833 -3.763 1.00 43.21 H new ATOM 0 HD2 ARG A 1 1.283 -3.990 -2.589 1.00 60.34 H new ATOM 0 HD3 ARG A 1 0.825 -3.247 -1.070 1.00 60.34 H new ATOM 0 HE ARG A 1 -1.315 -3.009 -3.006 1.00 10.13 H new ATOM 0 HH11 ARG A 1 0.304 -5.260 -0.820 1.00 5.34 H new ATOM 0 HH12 ARG A 1 -1.130 -6.272 -0.615 1.00 5.34 H new ATOM 0 HH21 ARG A 1 -3.153 -4.312 -2.734 1.00 60.44 H new ATOM 0 HH22 ARG A 1 -3.078 -5.738 -1.692 1.00 60.44 H new ATOM 25 N LEU A 2 2.194 1.942 -1.412 1.00 44.41 N ATOM 26 CA LEU A 2 1.855 3.272 -1.907 1.00 11.25 C ATOM 27 C LEU A 2 3.036 4.226 -1.759 1.00 61.13 C ATOM 28 O LEU A 2 2.898 5.323 -1.218 1.00 55.11 O ATOM 29 CB LEU A 2 0.643 3.824 -1.154 1.00 33.52 C ATOM 30 CG LEU A 2 0.556 3.468 0.331 1.00 71.12 C ATOM 31 CD1 LEU A 2 1.823 3.893 1.057 1.00 70.15 C ATOM 32 CD2 LEU A 2 -0.667 4.116 0.964 1.00 45.40 C ATOM 0 H LEU A 2 2.262 1.875 -0.397 1.00 44.41 H new ATOM 0 HA LEU A 2 1.611 3.187 -2.966 1.00 11.25 H new ATOM 0 HB2 LEU A 2 0.646 4.910 -1.247 1.00 33.52 H new ATOM 0 HB3 LEU A 2 -0.260 3.465 -1.647 1.00 33.52 H new ATOM 0 HG LEU A 2 0.456 2.386 0.420 1.00 71.12 H new ATOM 0 HD11 LEU A 2 1.743 3.632 2.112 1.00 70.15 H new ATOM 0 HD12 LEU A 2 2.681 3.382 0.621 1.00 70.15 H new ATOM 0 HD13 LEU A 2 1.954 4.971 0.959 1.00 70.15 H new ATOM 0 HD21 LEU A 2 -0.713 3.852 2.021 1.00 45.40 H new ATOM 0 HD22 LEU A 2 -0.598 5.199 0.863 1.00 45.40 H new ATOM 0 HD23 LEU A 2 -1.567 3.762 0.462 1.00 45.40 H new ATOM 44 N TYR A 3 4.197 3.801 -2.246 1.00 53.21 N ATOM 45 CA TYR A 3 5.403 4.617 -2.169 1.00 14.23 C ATOM 46 C TYR A 3 6.210 4.521 -3.460 1.00 34.42 C ATOM 47 O TYR A 3 6.710 3.453 -3.814 1.00 3.05 O ATOM 48 CB TYR A 3 6.264 4.181 -0.982 1.00 74.11 C ATOM 49 CG TYR A 3 6.590 2.705 -0.981 1.00 70.42 C ATOM 50 CD1 TYR A 3 7.616 2.200 -1.770 1.00 61.35 C ATOM 51 CD2 TYR A 3 5.872 1.815 -0.192 1.00 60.52 C ATOM 52 CE1 TYR A 3 7.918 0.851 -1.774 1.00 14.54 C ATOM 53 CE2 TYR A 3 6.167 0.465 -0.188 1.00 5.12 C ATOM 54 CZ TYR A 3 7.191 -0.012 -0.980 1.00 51.43 C ATOM 55 OH TYR A 3 7.487 -1.355 -0.980 1.00 23.42 O ATOM 0 H TYR A 3 4.328 2.896 -2.698 1.00 53.21 H new ATOM 0 HA TYR A 3 5.100 5.655 -2.028 1.00 14.23 H new ATOM 0 HB2 TYR A 3 7.194 4.750 -0.990 1.00 74.11 H new ATOM 0 HB3 TYR A 3 5.745 4.431 -0.056 1.00 74.11 H new ATOM 0 HD1 TYR A 3 8.188 2.873 -2.391 1.00 61.35 H new ATOM 0 HD2 TYR A 3 5.069 2.185 0.429 1.00 60.52 H new ATOM 0 HE1 TYR A 3 8.718 0.475 -2.395 1.00 14.54 H new ATOM 0 HE2 TYR A 3 5.599 -0.213 0.432 1.00 5.12 H new ATOM 0 HH TYR A 3 6.883 -1.823 -0.366 1.00 23.42 H new ATOM 65 N ARG A 4 6.332 5.644 -4.159 1.00 13.21 N ATOM 66 CA ARG A 4 7.077 5.688 -5.411 1.00 61.31 C ATOM 67 C ARG A 4 8.580 5.660 -5.150 1.00 63.34 C ATOM 68 O ARG A 4 9.342 6.401 -5.772 1.00 60.50 O ATOM 69 CB ARG A 4 6.710 6.943 -6.205 1.00 33.12 C ATOM 70 CG ARG A 4 7.159 8.235 -5.543 1.00 43.20 C ATOM 71 CD ARG A 4 5.975 9.123 -5.193 1.00 4.00 C ATOM 72 NE ARG A 4 6.386 10.320 -4.463 1.00 74.24 N ATOM 73 CZ ARG A 4 6.982 11.360 -5.034 1.00 45.14 C ATOM 74 NH1 ARG A 4 7.237 11.351 -6.336 1.00 30.44 N ATOM 75 NH2 ARG A 4 7.326 12.413 -4.304 1.00 14.25 N ATOM 0 H ARG A 4 5.924 6.536 -3.879 1.00 13.21 H new ATOM 0 HA ARG A 4 6.810 4.807 -5.994 1.00 61.31 H new ATOM 0 HB2 ARG A 4 7.157 6.879 -7.197 1.00 33.12 H new ATOM 0 HB3 ARG A 4 5.629 6.972 -6.343 1.00 33.12 H new ATOM 0 HG2 ARG A 4 7.722 8.005 -4.639 1.00 43.20 H new ATOM 0 HG3 ARG A 4 7.833 8.772 -6.211 1.00 43.20 H new ATOM 0 HD2 ARG A 4 5.458 9.415 -6.107 1.00 4.00 H new ATOM 0 HD3 ARG A 4 5.263 8.558 -4.591 1.00 4.00 H new ATOM 0 HE ARG A 4 6.205 10.359 -3.460 1.00 74.24 H new ATOM 0 HH11 ARG A 4 6.975 10.543 -6.901 1.00 30.44 H new ATOM 0 HH12 ARG A 4 7.695 12.152 -6.772 1.00 30.44 H new ATOM 0 HH21 ARG A 4 7.133 12.424 -3.303 1.00 14.25 H new ATOM 0 HH22 ARG A 4 7.784 13.211 -4.744 1.00 14.25 H new ATOM 89 N ARG A 5 8.999 4.801 -4.227 1.00 25.30 N ATOM 90 CA ARG A 5 10.411 4.678 -3.883 1.00 32.53 C ATOM 91 C ARG A 5 11.177 3.946 -4.981 1.00 74.03 C ATOM 92 O ARG A 5 12.244 4.388 -5.408 1.00 34.24 O ATOM 93 CB ARG A 5 10.571 3.936 -2.554 1.00 72.03 C ATOM 94 CG ARG A 5 10.681 2.428 -2.708 1.00 35.20 C ATOM 95 CD ARG A 5 10.797 1.737 -1.358 1.00 44.31 C ATOM 96 NE ARG A 5 12.144 1.845 -0.803 1.00 11.00 N ATOM 97 CZ ARG A 5 12.435 1.607 0.471 1.00 13.11 C ATOM 98 NH1 ARG A 5 11.479 1.249 1.317 1.00 15.41 N ATOM 99 NH2 ARG A 5 13.684 1.726 0.901 1.00 3.21 N ATOM 0 H ARG A 5 8.382 4.180 -3.704 1.00 25.30 H new ATOM 0 HA ARG A 5 10.823 5.682 -3.784 1.00 32.53 H new ATOM 0 HB2 ARG A 5 11.461 4.307 -2.045 1.00 72.03 H new ATOM 0 HB3 ARG A 5 9.719 4.166 -1.914 1.00 72.03 H new ATOM 0 HG2 ARG A 5 9.806 2.050 -3.237 1.00 35.20 H new ATOM 0 HG3 ARG A 5 11.551 2.186 -3.318 1.00 35.20 H new ATOM 0 HD2 ARG A 5 10.082 2.177 -0.663 1.00 44.31 H new ATOM 0 HD3 ARG A 5 10.532 0.685 -1.465 1.00 44.31 H new ATOM 0 HE ARG A 5 12.902 2.118 -1.428 1.00 11.00 H new ATOM 0 HH11 ARG A 5 10.517 1.156 0.990 1.00 15.41 H new ATOM 0 HH12 ARG A 5 11.705 1.067 2.295 1.00 15.41 H new ATOM 0 HH21 ARG A 5 14.422 2.001 0.253 1.00 3.21 H new ATOM 0 HH22 ARG A 5 13.906 1.543 1.880 1.00 3.21 H new ATOM 113 N ARG A 6 10.625 2.825 -5.434 1.00 54.24 N ATOM 114 CA ARG A 6 11.256 2.032 -6.482 1.00 22.43 C ATOM 115 C ARG A 6 10.941 2.603 -7.861 1.00 63.42 C ATOM 116 O ARG A 6 11.843 2.988 -8.606 1.00 31.12 O ATOM 117 CB ARG A 6 10.789 0.577 -6.401 1.00 53.21 C ATOM 118 CG ARG A 6 10.439 0.127 -4.992 1.00 52.11 C ATOM 119 CD ARG A 6 10.379 -1.389 -4.890 1.00 54.14 C ATOM 120 NE ARG A 6 9.675 -1.986 -6.022 1.00 50.13 N ATOM 121 CZ ARG A 6 9.775 -3.268 -6.357 1.00 12.35 C ATOM 122 NH1 ARG A 6 10.545 -4.083 -5.649 1.00 12.32 N ATOM 123 NH2 ARG A 6 9.103 -3.737 -7.400 1.00 42.34 N ATOM 0 H ARG A 6 9.742 2.446 -5.092 1.00 54.24 H new ATOM 0 HA ARG A 6 12.335 2.069 -6.331 1.00 22.43 H new ATOM 0 HB2 ARG A 6 9.917 0.448 -7.042 1.00 53.21 H new ATOM 0 HB3 ARG A 6 11.573 -0.070 -6.796 1.00 53.21 H new ATOM 0 HG2 ARG A 6 11.181 0.511 -4.292 1.00 52.11 H new ATOM 0 HG3 ARG A 6 9.477 0.551 -4.702 1.00 52.11 H new ATOM 0 HD2 ARG A 6 11.392 -1.789 -4.841 1.00 54.14 H new ATOM 0 HD3 ARG A 6 9.879 -1.671 -3.963 1.00 54.14 H new ATOM 0 HE ARG A 6 9.074 -1.386 -6.586 1.00 50.13 H new ATOM 0 HH11 ARG A 6 11.062 -3.726 -4.845 1.00 12.32 H new ATOM 0 HH12 ARG A 6 10.620 -5.067 -5.908 1.00 12.32 H new ATOM 0 HH21 ARG A 6 8.509 -3.113 -7.946 1.00 42.34 H new ATOM 0 HH22 ARG A 6 9.181 -4.721 -7.656 1.00 42.34 H new ATOM 137 N PHE A 7 9.656 2.653 -8.196 1.00 1.45 N ATOM 138 CA PHE A 7 9.222 3.176 -9.486 1.00 31.30 C ATOM 139 C PHE A 7 8.043 4.130 -9.318 1.00 2.13 C ATOM 140 O PHE A 7 8.212 5.349 -9.317 1.00 4.54 O ATOM 141 CB PHE A 7 8.834 2.028 -10.420 1.00 70.23 C ATOM 142 CG PHE A 7 7.746 1.150 -9.871 1.00 61.43 C ATOM 143 CD1 PHE A 7 7.825 0.652 -8.581 1.00 31.44 C ATOM 144 CD2 PHE A 7 6.645 0.823 -10.645 1.00 74.45 C ATOM 145 CE1 PHE A 7 6.826 -0.157 -8.073 1.00 74.35 C ATOM 146 CE2 PHE A 7 5.642 0.014 -10.143 1.00 51.45 C ATOM 147 CZ PHE A 7 5.732 -0.475 -8.855 1.00 62.33 C ATOM 0 H PHE A 7 8.897 2.338 -7.592 1.00 1.45 H new ATOM 0 HA PHE A 7 10.053 3.728 -9.925 1.00 31.30 H new ATOM 0 HB2 PHE A 7 8.509 2.441 -11.375 1.00 70.23 H new ATOM 0 HB3 PHE A 7 9.716 1.419 -10.619 1.00 70.23 H new ATOM 0 HD1 PHE A 7 8.677 0.899 -7.965 1.00 31.44 H new ATOM 0 HD2 PHE A 7 6.569 1.204 -11.653 1.00 74.45 H new ATOM 0 HE1 PHE A 7 6.900 -0.540 -7.066 1.00 74.35 H new ATOM 0 HE2 PHE A 7 4.790 -0.235 -10.758 1.00 51.45 H new ATOM 0 HZ PHE A 7 4.949 -1.105 -8.459 1.00 62.33 H new ATOM 157 N VAL A 8 6.848 3.566 -9.176 1.00 61.42 N ATOM 158 CA VAL A 8 5.640 4.365 -9.007 1.00 24.23 C ATOM 159 C VAL A 8 4.786 3.834 -7.861 1.00 61.53 C ATOM 160 O VAL A 8 3.660 4.284 -7.652 1.00 33.12 O ATOM 161 CB VAL A 8 4.796 4.387 -10.295 1.00 24.51 C ATOM 162 CG1 VAL A 8 5.521 3.665 -11.421 1.00 5.32 C ATOM 163 CG2 VAL A 8 3.430 3.766 -10.046 1.00 53.34 C ATOM 0 H VAL A 8 6.690 2.558 -9.175 1.00 61.42 H new ATOM 0 HA VAL A 8 5.962 5.380 -8.776 1.00 24.23 H new ATOM 0 HB VAL A 8 4.650 5.424 -10.596 1.00 24.51 H new ATOM 0 HG11 VAL A 8 4.909 3.691 -12.323 1.00 5.32 H new ATOM 0 HG12 VAL A 8 6.474 4.157 -11.615 1.00 5.32 H new ATOM 0 HG13 VAL A 8 5.700 2.629 -11.133 1.00 5.32 H new ATOM 0 HG21 VAL A 8 2.846 3.790 -10.966 1.00 53.34 H new ATOM 0 HG22 VAL A 8 3.554 2.733 -9.721 1.00 53.34 H new ATOM 0 HG23 VAL A 8 2.910 4.330 -9.272 1.00 53.34 H new ATOM 173 N VAL A 9 5.330 2.872 -7.121 1.00 52.51 N ATOM 174 CA VAL A 9 4.618 2.280 -5.995 1.00 24.02 C ATOM 175 C VAL A 9 3.928 3.350 -5.156 1.00 44.03 C ATOM 176 O VAL A 9 3.193 3.041 -4.220 1.00 14.30 O ATOM 177 CB VAL A 9 5.569 1.471 -5.093 1.00 65.21 C ATOM 178 CG1 VAL A 9 5.265 -0.016 -5.194 1.00 21.11 C ATOM 179 CG2 VAL A 9 7.019 1.753 -5.460 1.00 32.35 C ATOM 0 H VAL A 9 6.261 2.487 -7.281 1.00 52.51 H new ATOM 0 HA VAL A 9 3.867 1.610 -6.413 1.00 24.02 H new ATOM 0 HB VAL A 9 5.412 1.780 -4.060 1.00 65.21 H new ATOM 0 HG11 VAL A 9 5.947 -0.571 -4.550 1.00 21.11 H new ATOM 0 HG12 VAL A 9 4.238 -0.200 -4.879 1.00 21.11 H new ATOM 0 HG13 VAL A 9 5.392 -0.344 -6.226 1.00 21.11 H new ATOM 0 HG21 VAL A 9 7.677 1.173 -4.813 1.00 32.35 H new ATOM 0 HG22 VAL A 9 7.192 1.473 -6.499 1.00 32.35 H new ATOM 0 HG23 VAL A 9 7.227 2.815 -5.331 1.00 32.35 H new ATOM 189 N GLY A 10 4.171 4.611 -5.500 1.00 4.42 N ATOM 190 CA GLY A 10 3.566 5.709 -4.769 1.00 14.11 C ATOM 191 C GLY A 10 2.139 5.411 -4.353 1.00 54.44 C ATOM 192 O GLY A 10 1.641 5.968 -3.374 1.00 63.40 O ATOM 0 H GLY A 10 4.776 4.892 -6.272 1.00 4.42 H new ATOM 0 HA2 GLY A 10 4.163 5.924 -3.882 1.00 14.11 H new ATOM 0 HA3 GLY A 10 3.581 6.606 -5.388 1.00 14.11 H new ATOM 196 N ARG A 11 1.477 4.533 -5.100 1.00 45.12 N ATOM 197 CA ARG A 11 0.098 4.165 -4.806 1.00 11.04 C ATOM 198 C ARG A 11 -0.049 2.650 -4.695 1.00 2.21 C ATOM 199 O ARG A 11 -1.159 2.131 -4.582 1.00 13.14 O ATOM 200 CB ARG A 11 -0.838 4.701 -5.890 1.00 71.25 C ATOM 201 CG ARG A 11 -0.183 4.818 -7.257 1.00 22.11 C ATOM 202 CD ARG A 11 -0.902 5.830 -8.135 1.00 10.12 C ATOM 203 NE ARG A 11 -2.019 5.230 -8.860 1.00 64.00 N ATOM 204 CZ ARG A 11 -1.868 4.431 -9.910 1.00 60.33 C ATOM 205 NH1 ARG A 11 -0.654 4.137 -10.355 1.00 71.22 N ATOM 206 NH2 ARG A 11 -2.933 3.923 -10.517 1.00 51.14 N ATOM 0 H ARG A 11 1.874 4.063 -5.914 1.00 45.12 H new ATOM 0 HA ARG A 11 -0.174 4.610 -3.849 1.00 11.04 H new ATOM 0 HB2 ARG A 11 -1.705 4.045 -5.967 1.00 71.25 H new ATOM 0 HB3 ARG A 11 -1.206 5.681 -5.588 1.00 71.25 H new ATOM 0 HG2 ARG A 11 0.859 5.114 -7.138 1.00 22.11 H new ATOM 0 HG3 ARG A 11 -0.184 3.844 -7.747 1.00 22.11 H new ATOM 0 HD2 ARG A 11 -1.269 6.650 -7.517 1.00 10.12 H new ATOM 0 HD3 ARG A 11 -0.196 6.259 -8.847 1.00 10.12 H new ATOM 0 HE ARG A 11 -2.966 5.436 -8.543 1.00 64.00 H new ATOM 0 HH11 ARG A 11 0.167 4.525 -9.891 1.00 71.22 H new ATOM 0 HH12 ARG A 11 -0.541 3.523 -11.162 1.00 71.22 H new ATOM 0 HH21 ARG A 11 -3.869 4.146 -10.177 1.00 51.14 H new ATOM 0 HH22 ARG A 11 -2.816 3.309 -11.323 1.00 51.14 H new TER 220 ARG A 11