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+ 162:sc= -0.03 (180deg=-0.481) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.874 -0.537 -0.184 1.00 54.52 N ATOM 2 CA ARG A 1 2.647 -0.436 -1.416 1.00 0.11 C ATOM 3 C ARG A 1 2.353 0.877 -2.137 1.00 21.53 C ATOM 4 O ARG A 1 2.297 0.923 -3.366 1.00 72.13 O ATOM 5 CB ARG A 1 2.335 -1.617 -2.337 1.00 1.10 C ATOM 6 CG ARG A 1 0.908 -1.621 -2.861 1.00 3.52 C ATOM 7 CD ARG A 1 0.526 -2.980 -3.426 1.00 13.45 C ATOM 8 NE ARG A 1 -0.922 -3.155 -3.497 1.00 15.40 N ATOM 9 CZ ARG A 1 -1.688 -3.384 -2.436 1.00 52.10 C ATOM 10 NH1 ARG A 1 -1.147 -3.465 -1.229 1.00 23.05 N ATOM 11 NH2 ARG A 1 -2.999 -3.532 -2.582 1.00 22.12 N ATOM 0 H1 ARG A 1 1.846 -1.529 0.128 1.00 54.52 H new ATOM 0 H2 ARG A 1 2.319 0.045 0.554 1.00 54.52 H new ATOM 0 H3 ARG A 1 0.905 -0.200 -0.354 1.00 54.52 H new ATOM 0 HA ARG A 1 3.705 -0.458 -1.154 1.00 0.11 H new ATOM 0 HB2 ARG A 1 3.023 -1.599 -3.182 1.00 1.10 H new ATOM 0 HB3 ARG A 1 2.517 -2.546 -1.797 1.00 1.10 H new ATOM 0 HG2 ARG A 1 0.223 -1.355 -2.056 1.00 3.52 H new ATOM 0 HG3 ARG A 1 0.801 -0.861 -3.635 1.00 3.52 H new ATOM 0 HD2 ARG A 1 0.954 -3.092 -4.422 1.00 13.45 H new ATOM 0 HD3 ARG A 1 0.956 -3.765 -2.804 1.00 13.45 H new ATOM 0 HE ARG A 1 -1.370 -3.098 -4.412 1.00 15.40 H new ATOM 0 HH11 ARG A 1 -0.140 -3.351 -1.113 1.00 23.05 H new ATOM 0 HH12 ARG A 1 -1.738 -3.641 -0.416 1.00 23.05 H new ATOM 0 HH21 ARG A 1 -3.419 -3.470 -3.509 1.00 22.12 H new ATOM 0 HH22 ARG A 1 -3.586 -3.708 -1.767 1.00 22.12 H new ATOM 25 N LEU A 2 2.166 1.941 -1.364 1.00 30.30 N ATOM 26 CA LEU A 2 1.877 3.255 -1.928 1.00 62.31 C ATOM 27 C LEU A 2 3.093 4.170 -1.825 1.00 53.53 C ATOM 28 O LEU A 2 2.998 5.290 -1.322 1.00 23.04 O ATOM 29 CB LEU A 2 0.684 3.889 -1.210 1.00 65.34 C ATOM 30 CG LEU A 2 0.574 3.605 0.288 1.00 23.40 C ATOM 31 CD1 LEU A 2 1.813 4.100 1.018 1.00 63.23 C ATOM 32 CD2 LEU A 2 -0.679 4.249 0.862 1.00 4.55 C ATOM 0 H LEU A 2 2.209 1.920 -0.345 1.00 30.30 H new ATOM 0 HA LEU A 2 1.631 3.125 -2.982 1.00 62.31 H new ATOM 0 HB2 LEU A 2 0.732 4.969 -1.352 1.00 65.34 H new ATOM 0 HB3 LEU A 2 -0.230 3.544 -1.693 1.00 65.34 H new ATOM 0 HG LEU A 2 0.501 2.527 0.430 1.00 23.40 H new ATOM 0 HD11 LEU A 2 1.716 3.889 2.083 1.00 63.23 H new ATOM 0 HD12 LEU A 2 2.694 3.592 0.626 1.00 63.23 H new ATOM 0 HD13 LEU A 2 1.918 5.175 0.869 1.00 63.23 H new ATOM 0 HD21 LEU A 2 -0.741 4.036 1.929 1.00 4.55 H new ATOM 0 HD22 LEU A 2 -0.637 5.327 0.709 1.00 4.55 H new ATOM 0 HD23 LEU A 2 -1.558 3.845 0.360 1.00 4.55 H new ATOM 44 N TYR A 3 4.233 3.688 -2.308 1.00 14.35 N ATOM 45 CA TYR A 3 5.467 4.463 -2.270 1.00 0.32 C ATOM 46 C TYR A 3 6.262 4.285 -3.560 1.00 31.13 C ATOM 47 O TYR A 3 6.694 3.180 -3.888 1.00 22.11 O ATOM 48 CB TYR A 3 6.320 4.046 -1.070 1.00 74.24 C ATOM 49 CG TYR A 3 6.519 2.551 -0.960 1.00 51.02 C ATOM 50 CD1 TYR A 3 7.456 1.895 -1.749 1.00 1.14 C ATOM 51 CD2 TYR A 3 5.770 1.795 -0.067 1.00 23.34 C ATOM 52 CE1 TYR A 3 7.641 0.530 -1.652 1.00 31.43 C ATOM 53 CE2 TYR A 3 5.949 0.429 0.038 1.00 24.11 C ATOM 54 CZ TYR A 3 6.885 -0.199 -0.757 1.00 24.12 C ATOM 55 OH TYR A 3 7.067 -1.559 -0.656 1.00 65.43 O ATOM 0 H TYR A 3 4.328 2.764 -2.730 1.00 14.35 H new ATOM 0 HA TYR A 3 5.202 5.516 -2.170 1.00 0.32 H new ATOM 0 HB2 TYR A 3 7.294 4.530 -1.142 1.00 74.24 H new ATOM 0 HB3 TYR A 3 5.850 4.410 -0.156 1.00 74.24 H new ATOM 0 HD1 TYR A 3 8.050 2.463 -2.450 1.00 1.14 H new ATOM 0 HD2 TYR A 3 5.035 2.283 0.556 1.00 23.34 H new ATOM 0 HE1 TYR A 3 8.373 0.036 -2.273 1.00 31.43 H new ATOM 0 HE2 TYR A 3 5.359 -0.144 0.739 1.00 24.11 H new ATOM 0 HH TYR A 3 6.458 -1.921 0.021 1.00 65.43 H new ATOM 65 N ARG A 4 6.451 5.381 -4.287 1.00 11.21 N ATOM 66 CA ARG A 4 7.193 5.347 -5.541 1.00 40.33 C ATOM 67 C ARG A 4 8.690 5.198 -5.284 1.00 14.22 C ATOM 68 O ARG A 4 9.511 5.801 -5.974 1.00 64.14 O ATOM 69 CB ARG A 4 6.928 6.619 -6.350 1.00 20.22 C ATOM 70 CG ARG A 4 7.545 7.867 -5.741 1.00 44.22 C ATOM 71 CD ARG A 4 6.564 9.029 -5.738 1.00 20.14 C ATOM 72 NE ARG A 4 6.927 10.049 -4.757 1.00 35.42 N ATOM 73 CZ ARG A 4 6.302 11.215 -4.645 1.00 13.43 C ATOM 74 NH1 ARG A 4 5.288 11.508 -5.448 1.00 4.50 N ATOM 75 NH2 ARG A 4 6.690 12.092 -3.727 1.00 70.22 N ATOM 0 H ARG A 4 6.100 6.304 -4.029 1.00 11.21 H new ATOM 0 HA ARG A 4 6.852 4.483 -6.112 1.00 40.33 H new ATOM 0 HB2 ARG A 4 7.319 6.486 -7.359 1.00 20.22 H new ATOM 0 HB3 ARG A 4 5.852 6.764 -6.442 1.00 20.22 H new ATOM 0 HG2 ARG A 4 7.863 7.656 -4.720 1.00 44.22 H new ATOM 0 HG3 ARG A 4 8.437 8.144 -6.302 1.00 44.22 H new ATOM 0 HD2 ARG A 4 6.530 9.477 -6.731 1.00 20.14 H new ATOM 0 HD3 ARG A 4 5.563 8.657 -5.521 1.00 20.14 H new ATOM 0 HE ARG A 4 7.703 9.855 -4.124 1.00 35.42 H new ATOM 0 HH11 ARG A 4 4.986 10.837 -6.154 1.00 4.50 H new ATOM 0 HH12 ARG A 4 4.810 12.405 -5.359 1.00 4.50 H new ATOM 0 HH21 ARG A 4 7.469 11.870 -3.107 1.00 70.22 H new ATOM 0 HH22 ARG A 4 6.209 12.988 -3.642 1.00 70.22 H new ATOM 89 N ARG A 5 9.036 4.392 -4.285 1.00 55.04 N ATOM 90 CA ARG A 5 10.433 4.165 -3.936 1.00 15.24 C ATOM 91 C ARG A 5 11.145 3.372 -5.028 1.00 13.53 C ATOM 92 O ARG A 5 12.249 3.724 -5.444 1.00 32.33 O ATOM 93 CB ARG A 5 10.532 3.421 -2.603 1.00 23.12 C ATOM 94 CG ARG A 5 10.546 1.908 -2.750 1.00 5.13 C ATOM 95 CD ARG A 5 10.596 1.217 -1.396 1.00 14.42 C ATOM 96 NE ARG A 5 11.926 1.281 -0.797 1.00 1.11 N ATOM 97 CZ ARG A 5 12.322 2.257 0.013 1.00 53.25 C ATOM 98 NH1 ARG A 5 11.493 3.246 0.318 1.00 2.14 N ATOM 99 NH2 ARG A 5 13.548 2.245 0.518 1.00 5.22 N ATOM 0 H ARG A 5 8.368 3.886 -3.704 1.00 55.04 H new ATOM 0 HA ARG A 5 10.920 5.135 -3.840 1.00 15.24 H new ATOM 0 HB2 ARG A 5 11.439 3.736 -2.087 1.00 23.12 H new ATOM 0 HB3 ARG A 5 9.691 3.709 -1.973 1.00 23.12 H new ATOM 0 HG2 ARG A 5 9.657 1.586 -3.292 1.00 5.13 H new ATOM 0 HG3 ARG A 5 11.408 1.607 -3.345 1.00 5.13 H new ATOM 0 HD2 ARG A 5 9.874 1.682 -0.725 1.00 14.42 H new ATOM 0 HD3 ARG A 5 10.300 0.174 -1.510 1.00 14.42 H new ATOM 0 HE ARG A 5 12.588 0.535 -1.012 1.00 1.11 H new ATOM 0 HH11 ARG A 5 10.549 3.258 -0.069 1.00 2.14 H new ATOM 0 HH12 ARG A 5 11.799 3.994 0.940 1.00 2.14 H new ATOM 0 HH21 ARG A 5 14.188 1.486 0.285 1.00 5.22 H new ATOM 0 HH22 ARG A 5 13.851 2.995 1.140 1.00 5.22 H new ATOM 113 N ARG A 6 10.505 2.302 -5.487 1.00 63.30 N ATOM 114 CA ARG A 6 11.078 1.458 -6.529 1.00 41.31 C ATOM 115 C ARG A 6 10.817 2.049 -7.911 1.00 41.35 C ATOM 116 O ARG A 6 11.750 2.387 -8.640 1.00 63.22 O ATOM 117 CB ARG A 6 10.497 0.046 -6.449 1.00 33.44 C ATOM 118 CG ARG A 6 10.849 -0.686 -5.164 1.00 4.23 C ATOM 119 CD ARG A 6 12.309 -1.114 -5.149 1.00 15.54 C ATOM 120 NE ARG A 6 12.500 -2.382 -4.450 1.00 0.41 N ATOM 121 CZ ARG A 6 12.111 -3.555 -4.936 1.00 50.23 C ATOM 122 NH1 ARG A 6 11.513 -3.621 -6.118 1.00 12.12 N ATOM 123 NH2 ARG A 6 12.320 -4.665 -4.241 1.00 25.22 N ATOM 0 H ARG A 6 9.590 1.999 -5.154 1.00 63.30 H new ATOM 0 HA ARG A 6 12.155 1.409 -6.370 1.00 41.31 H new ATOM 0 HB2 ARG A 6 9.412 0.103 -6.539 1.00 33.44 H new ATOM 0 HB3 ARG A 6 10.857 -0.535 -7.298 1.00 33.44 H new ATOM 0 HG2 ARG A 6 10.649 -0.040 -4.309 1.00 4.23 H new ATOM 0 HG3 ARG A 6 10.210 -1.563 -5.057 1.00 4.23 H new ATOM 0 HD2 ARG A 6 12.670 -1.207 -6.173 1.00 15.54 H new ATOM 0 HD3 ARG A 6 12.909 -0.341 -4.668 1.00 15.54 H new ATOM 0 HE ARG A 6 12.957 -2.366 -3.538 1.00 0.41 H new ATOM 0 HH11 ARG A 6 11.351 -2.770 -6.656 1.00 12.12 H new ATOM 0 HH12 ARG A 6 11.215 -4.523 -6.489 1.00 12.12 H new ATOM 0 HH21 ARG A 6 12.780 -4.618 -3.332 1.00 25.22 H new ATOM 0 HH22 ARG A 6 12.021 -5.565 -4.616 1.00 25.22 H new ATOM 137 N PHE A 7 9.542 2.171 -8.266 1.00 62.01 N ATOM 138 CA PHE A 7 9.158 2.720 -9.561 1.00 70.45 C ATOM 139 C PHE A 7 8.013 3.717 -9.412 1.00 2.23 C ATOM 140 O PHE A 7 8.225 4.930 -9.426 1.00 64.23 O ATOM 141 CB PHE A 7 8.748 1.595 -10.514 1.00 72.32 C ATOM 142 CG PHE A 7 7.667 0.708 -9.965 1.00 1.03 C ATOM 143 CD1 PHE A 7 7.772 0.175 -8.690 1.00 74.10 C ATOM 144 CD2 PHE A 7 6.547 0.408 -10.722 1.00 53.15 C ATOM 145 CE1 PHE A 7 6.779 -0.642 -8.182 1.00 51.15 C ATOM 146 CE2 PHE A 7 5.550 -0.408 -10.220 1.00 5.20 C ATOM 147 CZ PHE A 7 5.666 -0.933 -8.948 1.00 5.42 C ATOM 0 H PHE A 7 8.757 1.897 -7.675 1.00 62.01 H new ATOM 0 HA PHE A 7 10.020 3.243 -9.975 1.00 70.45 H new ATOM 0 HB2 PHE A 7 8.407 2.031 -11.453 1.00 72.32 H new ATOM 0 HB3 PHE A 7 9.623 0.988 -10.744 1.00 72.32 H new ATOM 0 HD1 PHE A 7 8.639 0.400 -8.087 1.00 74.10 H new ATOM 0 HD2 PHE A 7 6.451 0.817 -11.717 1.00 53.15 H new ATOM 0 HE1 PHE A 7 6.873 -1.052 -7.187 1.00 51.15 H new ATOM 0 HE2 PHE A 7 4.682 -0.634 -10.822 1.00 5.20 H new ATOM 0 HZ PHE A 7 4.888 -1.570 -8.553 1.00 5.42 H new ATOM 157 N VAL A 8 6.798 3.197 -9.268 1.00 41.53 N ATOM 158 CA VAL A 8 5.619 4.041 -9.115 1.00 51.23 C ATOM 159 C VAL A 8 4.756 3.573 -7.949 1.00 52.01 C ATOM 160 O VAL A 8 3.657 4.083 -7.732 1.00 13.31 O ATOM 161 CB VAL A 8 4.767 4.053 -10.398 1.00 73.42 C ATOM 162 CG1 VAL A 8 5.474 3.302 -11.516 1.00 44.43 C ATOM 163 CG2 VAL A 8 3.393 3.455 -10.130 1.00 44.54 C ATOM 0 H VAL A 8 6.605 2.196 -9.254 1.00 41.53 H new ATOM 0 HA VAL A 8 5.976 5.051 -8.916 1.00 51.23 H new ATOM 0 HB VAL A 8 4.634 5.087 -10.715 1.00 73.42 H new ATOM 0 HG11 VAL A 8 4.857 3.321 -12.414 1.00 44.43 H new ATOM 0 HG12 VAL A 8 6.433 3.777 -11.724 1.00 44.43 H new ATOM 0 HG13 VAL A 8 5.640 2.269 -11.212 1.00 44.43 H new ATOM 0 HG21 VAL A 8 2.804 3.471 -11.047 1.00 44.54 H new ATOM 0 HG22 VAL A 8 3.504 2.426 -9.788 1.00 44.54 H new ATOM 0 HG23 VAL A 8 2.885 4.039 -9.362 1.00 44.54 H new ATOM 173 N VAL A 9 5.261 2.598 -7.200 1.00 2.11 N ATOM 174 CA VAL A 9 4.537 2.061 -6.054 1.00 4.33 C ATOM 175 C VAL A 9 3.921 3.179 -5.221 1.00 13.25 C ATOM 176 O VAL A 9 3.202 2.924 -4.256 1.00 15.15 O ATOM 177 CB VAL A 9 5.458 1.214 -5.155 1.00 50.22 C ATOM 178 CG1 VAL A 9 5.065 -0.254 -5.221 1.00 1.20 C ATOM 179 CG2 VAL A 9 6.913 1.404 -5.555 1.00 64.43 C ATOM 0 H VAL A 9 6.169 2.164 -7.366 1.00 2.11 H new ATOM 0 HA VAL A 9 3.744 1.427 -6.449 1.00 4.33 H new ATOM 0 HB VAL A 9 5.342 1.550 -4.125 1.00 50.22 H new ATOM 0 HG11 VAL A 9 5.726 -0.837 -4.580 1.00 1.20 H new ATOM 0 HG12 VAL A 9 4.036 -0.371 -4.882 1.00 1.20 H new ATOM 0 HG13 VAL A 9 5.151 -0.608 -6.248 1.00 1.20 H new ATOM 0 HG21 VAL A 9 7.550 0.799 -4.910 1.00 64.43 H new ATOM 0 HG22 VAL A 9 7.049 1.095 -6.592 1.00 64.43 H new ATOM 0 HG23 VAL A 9 7.185 2.454 -5.451 1.00 64.43 H new ATOM 189 N GLY A 10 4.207 4.421 -5.601 1.00 23.31 N ATOM 190 CA GLY A 10 3.673 5.560 -4.878 1.00 55.04 C ATOM 191 C GLY A 10 2.240 5.343 -4.433 1.00 0.44 C ATOM 192 O GLY A 10 1.786 5.952 -3.464 1.00 32.15 O ATOM 0 H GLY A 10 4.799 4.658 -6.397 1.00 23.31 H new ATOM 0 HA2 GLY A 10 4.296 5.757 -4.005 1.00 55.04 H new ATOM 0 HA3 GLY A 10 3.723 6.445 -5.512 1.00 55.04 H new ATOM 196 N ARG A 11 1.526 4.476 -5.142 1.00 70.40 N ATOM 197 CA ARG A 11 0.136 4.183 -4.816 1.00 34.24 C ATOM 198 C ARG A 11 -0.085 2.680 -4.674 1.00 62.54 C ATOM 199 O ARG A 11 -0.193 1.962 -5.669 1.00 41.21 O ATOM 200 CB ARG A 11 -0.793 4.746 -5.893 1.00 10.32 C ATOM 201 CG ARG A 11 -0.059 5.271 -7.116 1.00 71.42 C ATOM 202 CD ARG A 11 -0.967 5.310 -8.336 1.00 4.33 C ATOM 203 NE ARG A 11 -1.995 6.341 -8.219 1.00 60.24 N ATOM 204 CZ ARG A 11 -2.976 6.502 -9.100 1.00 15.23 C ATOM 205 NH1 ARG A 11 -3.063 5.704 -10.155 1.00 44.42 N ATOM 206 NH2 ARG A 11 -3.875 7.463 -8.925 1.00 21.11 N ATOM 0 H ARG A 11 1.887 3.964 -5.947 1.00 70.40 H new ATOM 0 HA ARG A 11 -0.094 4.658 -3.862 1.00 34.24 H new ATOM 0 HB2 ARG A 11 -1.489 3.967 -6.204 1.00 10.32 H new ATOM 0 HB3 ARG A 11 -1.388 5.552 -5.463 1.00 10.32 H new ATOM 0 HG2 ARG A 11 0.321 6.272 -6.912 1.00 71.42 H new ATOM 0 HG3 ARG A 11 0.804 4.638 -7.323 1.00 71.42 H new ATOM 0 HD2 ARG A 11 -0.368 5.494 -9.228 1.00 4.33 H new ATOM 0 HD3 ARG A 11 -1.442 4.337 -8.466 1.00 4.33 H new ATOM 0 HE ARG A 11 -1.958 6.971 -7.418 1.00 60.24 H new ATOM 0 HH11 ARG A 11 -2.375 4.963 -10.292 1.00 44.42 H new ATOM 0 HH12 ARG A 11 -3.818 5.831 -10.829 1.00 44.42 H new ATOM 0 HH21 ARG A 11 -3.813 8.078 -8.114 1.00 21.11 H new ATOM 0 HH22 ARG A 11 -4.628 7.586 -9.602 1.00 21.11 H new