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+ 167:sc= 0 (180deg=-0.217) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.557 0.099 0.168 1.00 34.23 N ATOM 2 CA ARG A 1 2.263 0.072 -1.107 1.00 32.11 C ATOM 3 C ARG A 1 2.010 1.354 -1.895 1.00 64.22 C ATOM 4 O ARG A 1 1.954 1.338 -3.126 1.00 25.14 O ATOM 5 CB ARG A 1 1.825 -1.141 -1.931 1.00 5.42 C ATOM 6 CG ARG A 1 2.985 -1.931 -2.515 1.00 3.34 C ATOM 7 CD ARG A 1 2.650 -2.476 -3.894 1.00 35.23 C ATOM 8 NE ARG A 1 1.666 -3.554 -3.831 1.00 52.25 N ATOM 9 CZ ARG A 1 1.273 -4.253 -4.891 1.00 3.32 C ATOM 10 NH1 ARG A 1 1.779 -3.989 -6.088 1.00 13.43 N ATOM 11 NH2 ARG A 1 0.374 -5.218 -4.754 1.00 33.42 N ATOM 0 H1 ARG A 1 1.559 -0.853 0.586 1.00 34.23 H new ATOM 0 H2 ARG A 1 2.032 0.762 0.814 1.00 34.23 H new ATOM 0 H3 ARG A 1 0.576 0.408 0.015 1.00 34.23 H new ATOM 0 HA ARG A 1 3.331 -0.003 -0.902 1.00 32.11 H new ATOM 0 HB2 ARG A 1 1.227 -1.801 -1.302 1.00 5.42 H new ATOM 0 HB3 ARG A 1 1.180 -0.805 -2.743 1.00 5.42 H new ATOM 0 HG2 ARG A 1 3.866 -1.292 -2.579 1.00 3.34 H new ATOM 0 HG3 ARG A 1 3.237 -2.756 -1.848 1.00 3.34 H new ATOM 0 HD2 ARG A 1 2.266 -1.670 -4.519 1.00 35.23 H new ATOM 0 HD3 ARG A 1 3.560 -2.842 -4.370 1.00 35.23 H new ATOM 0 HE ARG A 1 1.258 -3.783 -2.924 1.00 52.25 H new ATOM 0 HH11 ARG A 1 2.472 -3.248 -6.197 1.00 13.43 H new ATOM 0 HH12 ARG A 1 1.476 -4.527 -6.900 1.00 13.43 H new ATOM 0 HH21 ARG A 1 -0.017 -5.424 -3.835 1.00 33.42 H new ATOM 0 HH22 ARG A 1 0.073 -5.754 -5.568 1.00 33.42 H new ATOM 25 N LEU A 2 1.858 2.462 -1.179 1.00 2.20 N ATOM 26 CA LEU A 2 1.611 3.754 -1.811 1.00 22.40 C ATOM 27 C LEU A 2 2.857 4.632 -1.760 1.00 0.25 C ATOM 28 O LEU A 2 2.803 5.778 -1.311 1.00 61.34 O ATOM 29 CB LEU A 2 0.443 4.464 -1.125 1.00 3.32 C ATOM 30 CG LEU A 2 0.331 4.265 0.387 1.00 30.40 C ATOM 31 CD1 LEU A 2 1.618 4.688 1.078 1.00 33.24 C ATOM 32 CD2 LEU A 2 -0.855 5.041 0.941 1.00 44.41 C ATOM 0 H LEU A 2 1.901 2.492 -0.160 1.00 2.20 H new ATOM 0 HA LEU A 2 1.357 3.577 -2.856 1.00 22.40 H new ATOM 0 HB2 LEU A 2 0.525 5.532 -1.326 1.00 3.32 H new ATOM 0 HB3 LEU A 2 -0.484 4.123 -1.586 1.00 3.32 H new ATOM 0 HG LEU A 2 0.169 3.205 0.584 1.00 30.40 H new ATOM 0 HD11 LEU A 2 1.519 4.539 2.153 1.00 33.24 H new ATOM 0 HD12 LEU A 2 2.447 4.087 0.703 1.00 33.24 H new ATOM 0 HD13 LEU A 2 1.812 5.741 0.874 1.00 33.24 H new ATOM 0 HD21 LEU A 2 -0.919 4.888 2.018 1.00 44.41 H new ATOM 0 HD22 LEU A 2 -0.724 6.103 0.733 1.00 44.41 H new ATOM 0 HD23 LEU A 2 -1.772 4.689 0.469 1.00 44.41 H new ATOM 44 N TYR A 3 3.977 4.089 -2.223 1.00 21.01 N ATOM 45 CA TYR A 3 5.237 4.823 -2.230 1.00 12.24 C ATOM 46 C TYR A 3 6.017 4.554 -3.513 1.00 3.15 C ATOM 47 O TYR A 3 6.411 3.420 -3.787 1.00 14.31 O ATOM 48 CB TYR A 3 6.082 4.438 -1.015 1.00 24.34 C ATOM 49 CG TYR A 3 6.234 2.945 -0.831 1.00 74.53 C ATOM 50 CD1 TYR A 3 7.144 2.220 -1.590 1.00 61.04 C ATOM 51 CD2 TYR A 3 5.466 2.258 0.102 1.00 3.42 C ATOM 52 CE1 TYR A 3 7.285 0.856 -1.427 1.00 31.44 C ATOM 53 CE2 TYR A 3 5.601 0.894 0.274 1.00 44.22 C ATOM 54 CZ TYR A 3 6.512 0.197 -0.493 1.00 54.32 C ATOM 55 OH TYR A 3 6.650 -1.162 -0.326 1.00 51.40 O ATOM 0 H TYR A 3 4.038 3.143 -2.599 1.00 21.01 H new ATOM 0 HA TYR A 3 5.009 5.888 -2.182 1.00 12.24 H new ATOM 0 HB2 TYR A 3 7.071 4.886 -1.114 1.00 24.34 H new ATOM 0 HB3 TYR A 3 5.629 4.862 -0.119 1.00 24.34 H new ATOM 0 HD1 TYR A 3 7.752 2.732 -2.321 1.00 61.04 H new ATOM 0 HD2 TYR A 3 4.751 2.800 0.703 1.00 3.42 H new ATOM 0 HE1 TYR A 3 7.996 0.308 -2.027 1.00 31.44 H new ATOM 0 HE2 TYR A 3 4.997 0.376 1.004 1.00 44.22 H new ATOM 0 HH TYR A 3 6.034 -1.470 0.371 1.00 51.40 H new ATOM 65 N ARG A 4 6.238 5.606 -4.295 1.00 22.25 N ATOM 66 CA ARG A 4 6.971 5.485 -5.549 1.00 60.40 C ATOM 67 C ARG A 4 8.463 5.298 -5.291 1.00 63.20 C ATOM 68 O ARG A 4 9.301 5.836 -6.015 1.00 53.14 O ATOM 69 CB ARG A 4 6.744 6.723 -6.419 1.00 30.44 C ATOM 70 CG ARG A 4 7.410 7.977 -5.878 1.00 0.22 C ATOM 71 CD ARG A 4 6.508 9.193 -6.023 1.00 4.22 C ATOM 72 NE ARG A 4 7.252 10.380 -6.437 1.00 62.35 N ATOM 73 CZ ARG A 4 8.121 11.013 -5.657 1.00 32.42 C ATOM 74 NH1 ARG A 4 8.354 10.575 -4.427 1.00 71.43 N ATOM 75 NH2 ARG A 4 8.759 12.086 -6.106 1.00 32.11 N ATOM 0 H ARG A 4 5.920 6.551 -4.082 1.00 22.25 H new ATOM 0 HA ARG A 4 6.598 4.606 -6.075 1.00 60.40 H new ATOM 0 HB2 ARG A 4 7.121 6.526 -7.423 1.00 30.44 H new ATOM 0 HB3 ARG A 4 5.673 6.901 -6.510 1.00 30.44 H new ATOM 0 HG2 ARG A 4 7.662 7.832 -4.827 1.00 0.22 H new ATOM 0 HG3 ARG A 4 8.346 8.151 -6.409 1.00 0.22 H new ATOM 0 HD2 ARG A 4 5.728 8.981 -6.754 1.00 4.22 H new ATOM 0 HD3 ARG A 4 6.010 9.390 -5.074 1.00 4.22 H new ATOM 0 HE ARG A 4 7.095 10.743 -7.377 1.00 62.35 H new ATOM 0 HH11 ARG A 4 7.865 9.750 -4.078 1.00 71.43 H new ATOM 0 HH12 ARG A 4 9.022 11.063 -3.830 1.00 71.43 H new ATOM 0 HH21 ARG A 4 8.582 12.426 -7.051 1.00 32.11 H new ATOM 0 HH22 ARG A 4 9.426 12.571 -5.506 1.00 32.11 H new ATOM 89 N ARG A 5 8.788 4.532 -4.254 1.00 40.33 N ATOM 90 CA ARG A 5 10.179 4.276 -3.900 1.00 12.03 C ATOM 91 C ARG A 5 10.858 3.407 -4.955 1.00 14.33 C ATOM 92 O ARG A 5 11.970 3.701 -5.392 1.00 62.43 O ATOM 93 CB ARG A 5 10.262 3.595 -2.532 1.00 75.15 C ATOM 94 CG ARG A 5 10.225 2.077 -2.605 1.00 15.11 C ATOM 95 CD ARG A 5 10.268 1.452 -1.219 1.00 55.13 C ATOM 96 NE ARG A 5 11.620 1.434 -0.668 1.00 40.55 N ATOM 97 CZ ARG A 5 11.891 1.179 0.607 1.00 60.25 C ATOM 98 NH1 ARG A 5 10.908 0.920 1.458 1.00 51.23 N ATOM 99 NH2 ARG A 5 13.148 1.181 1.032 1.00 12.03 N ATOM 0 H ARG A 5 8.107 4.078 -3.645 1.00 40.33 H new ATOM 0 HA ARG A 5 10.698 5.233 -3.854 1.00 12.03 H new ATOM 0 HB2 ARG A 5 11.182 3.904 -2.037 1.00 75.15 H new ATOM 0 HB3 ARG A 5 9.435 3.941 -1.912 1.00 75.15 H new ATOM 0 HG2 ARG A 5 9.319 1.758 -3.121 1.00 15.11 H new ATOM 0 HG3 ARG A 5 11.070 1.719 -3.193 1.00 15.11 H new ATOM 0 HD2 ARG A 5 9.611 2.008 -0.550 1.00 55.13 H new ATOM 0 HD3 ARG A 5 9.883 0.433 -1.269 1.00 55.13 H new ATOM 0 HE ARG A 5 12.399 1.628 -1.297 1.00 40.55 H new ATOM 0 HH11 ARG A 5 9.941 0.916 1.134 1.00 51.23 H new ATOM 0 HH12 ARG A 5 11.119 0.724 2.437 1.00 51.23 H new ATOM 0 HH21 ARG A 5 13.907 1.378 0.379 1.00 12.03 H new ATOM 0 HH22 ARG A 5 13.356 0.985 2.011 1.00 12.03 H new ATOM 113 N ARG A 6 10.180 2.337 -5.358 1.00 2.32 N ATOM 114 CA ARG A 6 10.718 1.425 -6.360 1.00 5.14 C ATOM 115 C ARG A 6 10.469 1.956 -7.768 1.00 73.23 C ATOM 116 O ARG A 6 11.408 2.226 -8.517 1.00 61.30 O ATOM 117 CB ARG A 6 10.091 0.038 -6.207 1.00 2.21 C ATOM 118 CG ARG A 6 10.428 -0.641 -4.889 1.00 54.33 C ATOM 119 CD ARG A 6 11.871 -1.117 -4.861 1.00 24.12 C ATOM 120 NE ARG A 6 12.027 -2.347 -4.089 1.00 11.03 N ATOM 121 CZ ARG A 6 11.592 -3.533 -4.500 1.00 12.21 C ATOM 122 NH1 ARG A 6 10.978 -3.648 -5.669 1.00 62.45 N ATOM 123 NH2 ARG A 6 11.771 -4.606 -3.741 1.00 33.33 N ATOM 0 H ARG A 6 9.258 2.081 -5.006 1.00 2.32 H new ATOM 0 HA ARG A 6 11.794 1.348 -6.205 1.00 5.14 H new ATOM 0 HB2 ARG A 6 9.008 0.127 -6.294 1.00 2.21 H new ATOM 0 HB3 ARG A 6 10.426 -0.595 -7.028 1.00 2.21 H new ATOM 0 HG2 ARG A 6 10.257 0.053 -4.066 1.00 54.33 H new ATOM 0 HG3 ARG A 6 9.761 -1.489 -4.734 1.00 54.33 H new ATOM 0 HD2 ARG A 6 12.218 -1.283 -5.881 1.00 24.12 H new ATOM 0 HD3 ARG A 6 12.501 -0.338 -4.433 1.00 24.12 H new ATOM 0 HE ARG A 6 12.496 -2.292 -3.185 1.00 11.03 H new ATOM 0 HH11 ARG A 6 10.839 -2.825 -6.255 1.00 62.45 H new ATOM 0 HH12 ARG A 6 10.645 -4.560 -5.983 1.00 62.45 H new ATOM 0 HH21 ARG A 6 12.243 -4.521 -2.841 1.00 33.33 H new ATOM 0 HH22 ARG A 6 11.437 -5.516 -4.058 1.00 33.33 H new ATOM 137 N PHE A 7 9.196 2.103 -8.123 1.00 24.53 N ATOM 138 CA PHE A 7 8.823 2.599 -9.442 1.00 14.42 C ATOM 139 C PHE A 7 7.712 3.641 -9.336 1.00 62.42 C ATOM 140 O PHE A 7 7.964 4.843 -9.411 1.00 42.34 O ATOM 141 CB PHE A 7 8.370 1.443 -10.336 1.00 52.41 C ATOM 142 CG PHE A 7 7.264 0.621 -9.739 1.00 12.11 C ATOM 143 CD1 PHE A 7 7.358 0.148 -8.440 1.00 1.31 C ATOM 144 CD2 PHE A 7 6.130 0.321 -10.476 1.00 53.42 C ATOM 145 CE1 PHE A 7 6.342 -0.609 -7.888 1.00 62.13 C ATOM 146 CE2 PHE A 7 5.110 -0.435 -9.930 1.00 22.32 C ATOM 147 CZ PHE A 7 5.216 -0.900 -8.634 1.00 23.33 C ATOM 0 H PHE A 7 8.406 1.886 -7.515 1.00 24.53 H new ATOM 0 HA PHE A 7 9.699 3.071 -9.887 1.00 14.42 H new ATOM 0 HB2 PHE A 7 8.038 1.844 -11.294 1.00 52.41 H new ATOM 0 HB3 PHE A 7 9.223 0.796 -10.540 1.00 52.41 H new ATOM 0 HD1 PHE A 7 8.235 0.374 -7.852 1.00 1.31 H new ATOM 0 HD2 PHE A 7 6.042 0.682 -11.490 1.00 53.42 H new ATOM 0 HE1 PHE A 7 6.428 -0.973 -6.875 1.00 62.13 H new ATOM 0 HE2 PHE A 7 4.232 -0.662 -10.516 1.00 22.32 H new ATOM 0 HZ PHE A 7 4.420 -1.490 -8.204 1.00 23.33 H new ATOM 157 N VAL A 8 6.482 3.169 -9.162 1.00 14.20 N ATOM 158 CA VAL A 8 5.332 4.058 -9.045 1.00 52.05 C ATOM 159 C VAL A 8 4.461 3.677 -7.853 1.00 62.04 C ATOM 160 O VAL A 8 3.381 4.234 -7.656 1.00 61.03 O ATOM 161 CB VAL A 8 4.472 4.034 -10.323 1.00 42.24 C ATOM 162 CG1 VAL A 8 5.148 3.206 -11.406 1.00 54.30 C ATOM 163 CG2 VAL A 8 3.082 3.497 -10.020 1.00 14.53 C ATOM 0 H VAL A 8 6.256 2.176 -9.099 1.00 14.20 H new ATOM 0 HA VAL A 8 5.724 5.064 -8.898 1.00 52.05 H new ATOM 0 HB VAL A 8 4.370 5.055 -10.690 1.00 42.24 H new ATOM 0 HG11 VAL A 8 4.526 3.200 -12.301 1.00 54.30 H new ATOM 0 HG12 VAL A 8 6.120 3.640 -11.642 1.00 54.30 H new ATOM 0 HG13 VAL A 8 5.283 2.184 -11.052 1.00 54.30 H new ATOM 0 HG21 VAL A 8 2.488 3.487 -10.934 1.00 14.53 H new ATOM 0 HG22 VAL A 8 3.161 2.483 -9.628 1.00 14.53 H new ATOM 0 HG23 VAL A 8 2.599 4.135 -9.280 1.00 14.53 H new ATOM 173 N VAL A 9 4.939 2.724 -7.060 1.00 34.44 N ATOM 174 CA VAL A 9 4.205 2.268 -5.885 1.00 12.32 C ATOM 175 C VAL A 9 3.630 3.446 -5.105 1.00 63.23 C ATOM 176 O VAL A 9 2.909 3.263 -4.126 1.00 32.31 O ATOM 177 CB VAL A 9 5.103 1.437 -4.950 1.00 32.14 C ATOM 178 CG1 VAL A 9 4.661 -0.019 -4.940 1.00 44.32 C ATOM 179 CG2 VAL A 9 6.561 1.558 -5.366 1.00 20.35 C ATOM 0 H VAL A 9 5.831 2.252 -7.209 1.00 34.44 H new ATOM 0 HA VAL A 9 3.389 1.641 -6.245 1.00 12.32 H new ATOM 0 HB VAL A 9 5.005 1.828 -3.937 1.00 32.14 H new ATOM 0 HG11 VAL A 9 5.307 -0.591 -4.274 1.00 44.32 H new ATOM 0 HG12 VAL A 9 3.631 -0.084 -4.590 1.00 44.32 H new ATOM 0 HG13 VAL A 9 4.728 -0.427 -5.949 1.00 44.32 H new ATOM 0 HG21 VAL A 9 7.181 0.964 -4.694 1.00 20.35 H new ATOM 0 HG22 VAL A 9 6.680 1.194 -6.386 1.00 20.35 H new ATOM 0 HG23 VAL A 9 6.868 2.603 -5.316 1.00 20.35 H new ATOM 189 N GLY A 10 3.955 4.657 -5.548 1.00 24.11 N ATOM 190 CA GLY A 10 3.463 5.848 -4.880 1.00 72.44 C ATOM 191 C GLY A 10 2.026 5.701 -4.419 1.00 4.21 C ATOM 192 O GLY A 10 1.598 6.371 -3.479 1.00 1.01 O ATOM 0 H GLY A 10 4.550 4.834 -6.357 1.00 24.11 H new ATOM 0 HA2 GLY A 10 4.097 6.067 -4.021 1.00 72.44 H new ATOM 0 HA3 GLY A 10 3.539 6.699 -5.557 1.00 72.44 H new ATOM 196 N ARG A 11 1.280 4.824 -5.082 1.00 52.32 N ATOM 197 CA ARG A 11 -0.118 4.595 -4.736 1.00 63.43 C ATOM 198 C ARG A 11 -0.385 3.109 -4.511 1.00 50.31 C ATOM 199 O ARG A 11 -0.562 2.349 -5.463 1.00 55.32 O ATOM 200 CB ARG A 11 -1.033 5.127 -5.841 1.00 23.41 C ATOM 201 CG ARG A 11 -0.410 5.072 -7.226 1.00 50.14 C ATOM 202 CD ARG A 11 -1.055 6.078 -8.167 1.00 1.11 C ATOM 203 NE ARG A 11 -1.814 5.425 -9.230 1.00 13.02 N ATOM 204 CZ ARG A 11 -3.049 4.962 -9.073 1.00 32.45 C ATOM 205 NH1 ARG A 11 -3.661 5.079 -7.902 1.00 40.31 N ATOM 206 NH2 ARG A 11 -3.675 4.379 -10.087 1.00 41.35 N ATOM 0 H ARG A 11 1.620 4.260 -5.861 1.00 52.32 H new ATOM 0 HA ARG A 11 -0.330 5.130 -3.810 1.00 63.43 H new ATOM 0 HB2 ARG A 11 -1.958 4.550 -5.845 1.00 23.41 H new ATOM 0 HB3 ARG A 11 -1.302 6.159 -5.613 1.00 23.41 H new ATOM 0 HG2 ARG A 11 0.659 5.273 -7.154 1.00 50.14 H new ATOM 0 HG3 ARG A 11 -0.518 4.068 -7.635 1.00 50.14 H new ATOM 0 HD2 ARG A 11 -1.716 6.733 -7.599 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -0.283 6.709 -8.608 1.00 1.11 H new ATOM 0 HE ARG A 11 -1.372 5.319 -10.143 1.00 13.02 H new ATOM 0 HH11 ARG A 11 -3.183 5.525 -7.119 1.00 40.31 H new ATOM 0 HH12 ARG A 11 -4.609 4.723 -7.784 1.00 40.31 H new ATOM 0 HH21 ARG A 11 -3.208 4.286 -10.989 1.00 41.35 H new ATOM 0 HH22 ARG A 11 -4.623 4.024 -9.965 1.00 41.35 H new TER 220 ARG A 11