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+ 178:sc= -0.171 (180deg=-0.202) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.531 -0.439 -0.478 1.00 64.15 N ATOM 2 CA ARG A 1 2.295 -0.284 -1.711 1.00 23.44 C ATOM 3 C ARG A 1 2.053 1.088 -2.332 1.00 33.00 C ATOM 4 O ARG A 1 1.979 1.224 -3.554 1.00 74.20 O ATOM 5 CB ARG A 1 1.921 -1.381 -2.709 1.00 22.51 C ATOM 6 CG ARG A 1 2.427 -2.760 -2.317 1.00 64.00 C ATOM 7 CD ARG A 1 1.313 -3.620 -1.743 1.00 33.41 C ATOM 8 NE ARG A 1 1.679 -5.033 -1.699 1.00 61.53 N ATOM 9 CZ ARG A 1 0.797 -6.018 -1.571 1.00 55.14 C ATOM 10 NH1 ARG A 1 -0.497 -5.744 -1.475 1.00 73.53 N ATOM 11 NH2 ARG A 1 1.208 -7.279 -1.540 1.00 34.22 N ATOM 0 H1 ARG A 1 1.685 -1.392 -0.092 1.00 64.15 H new ATOM 0 H2 ARG A 1 1.843 0.270 0.215 1.00 64.15 H new ATOM 0 H3 ARG A 1 0.519 -0.306 -0.678 1.00 64.15 H new ATOM 0 HA ARG A 1 3.354 -0.371 -1.466 1.00 23.44 H new ATOM 0 HB2 ARG A 1 0.836 -1.416 -2.808 1.00 22.51 H new ATOM 0 HB3 ARG A 1 2.322 -1.121 -3.689 1.00 22.51 H new ATOM 0 HG2 ARG A 1 2.856 -3.253 -3.190 1.00 64.00 H new ATOM 0 HG3 ARG A 1 3.226 -2.660 -1.583 1.00 64.00 H new ATOM 0 HD2 ARG A 1 1.072 -3.277 -0.737 1.00 33.41 H new ATOM 0 HD3 ARG A 1 0.413 -3.497 -2.346 1.00 33.41 H new ATOM 0 HE ARG A 1 2.667 -5.277 -1.771 1.00 61.53 H new ATOM 0 HH11 ARG A 1 -0.816 -4.776 -1.499 1.00 73.53 H new ATOM 0 HH12 ARG A 1 -1.173 -6.502 -1.377 1.00 73.53 H new ATOM 0 HH21 ARG A 1 2.202 -7.493 -1.614 1.00 34.22 H new ATOM 0 HH22 ARG A 1 0.530 -8.034 -1.442 1.00 34.22 H new ATOM 25 N LEU A 2 1.929 2.102 -1.483 1.00 41.32 N ATOM 26 CA LEU A 2 1.694 3.465 -1.948 1.00 63.14 C ATOM 27 C LEU A 2 2.947 4.320 -1.785 1.00 61.42 C ATOM 28 O LEU A 2 2.895 5.415 -1.225 1.00 70.13 O ATOM 29 CB LEU A 2 0.530 4.094 -1.180 1.00 65.42 C ATOM 30 CG LEU A 2 0.732 4.259 0.326 1.00 2.05 C ATOM 31 CD1 LEU A 2 -0.062 5.448 0.844 1.00 13.01 C ATOM 32 CD2 LEU A 2 0.332 2.988 1.061 1.00 62.42 C ATOM 0 H LEU A 2 1.987 2.007 -0.469 1.00 41.32 H new ATOM 0 HA LEU A 2 1.441 3.422 -3.007 1.00 63.14 H new ATOM 0 HB2 LEU A 2 0.326 5.075 -1.609 1.00 65.42 H new ATOM 0 HB3 LEU A 2 -0.358 3.484 -1.343 1.00 65.42 H new ATOM 0 HG LEU A 2 1.790 4.445 0.512 1.00 2.05 H new ATOM 0 HD11 LEU A 2 0.094 5.550 1.918 1.00 13.01 H new ATOM 0 HD12 LEU A 2 0.272 6.356 0.341 1.00 13.01 H new ATOM 0 HD13 LEU A 2 -1.122 5.292 0.645 1.00 13.01 H new ATOM 0 HD21 LEU A 2 0.483 3.124 2.132 1.00 62.42 H new ATOM 0 HD22 LEU A 2 -0.718 2.771 0.867 1.00 62.42 H new ATOM 0 HD23 LEU A 2 0.945 2.157 0.711 1.00 62.42 H new ATOM 44 N TYR A 3 4.071 3.813 -2.279 1.00 60.24 N ATOM 45 CA TYR A 3 5.338 4.529 -2.188 1.00 55.52 C ATOM 46 C TYR A 3 6.149 4.367 -3.470 1.00 52.20 C ATOM 47 O TYR A 3 6.531 3.257 -3.840 1.00 32.23 O ATOM 48 CB TYR A 3 6.147 4.027 -0.992 1.00 22.41 C ATOM 49 CG TYR A 3 6.264 2.520 -0.930 1.00 14.33 C ATOM 50 CD1 TYR A 3 7.172 1.841 -1.732 1.00 73.43 C ATOM 51 CD2 TYR A 3 5.465 1.777 -0.069 1.00 63.13 C ATOM 52 CE1 TYR A 3 7.281 0.464 -1.680 1.00 2.45 C ATOM 53 CE2 TYR A 3 5.569 0.401 -0.009 1.00 21.33 C ATOM 54 CZ TYR A 3 6.478 -0.251 -0.816 1.00 2.11 C ATOM 55 OH TYR A 3 6.584 -1.622 -0.760 1.00 15.25 O ATOM 0 H TYR A 3 4.131 2.909 -2.747 1.00 60.24 H new ATOM 0 HA TYR A 3 5.118 5.588 -2.050 1.00 55.52 H new ATOM 0 HB2 TYR A 3 7.147 4.459 -1.033 1.00 22.41 H new ATOM 0 HB3 TYR A 3 5.682 4.385 -0.073 1.00 22.41 H new ATOM 0 HD1 TYR A 3 7.804 2.398 -2.408 1.00 73.43 H new ATOM 0 HD2 TYR A 3 4.751 2.284 0.563 1.00 63.13 H new ATOM 0 HE1 TYR A 3 7.991 -0.049 -2.312 1.00 2.45 H new ATOM 0 HE2 TYR A 3 4.942 -0.162 0.666 1.00 21.33 H new ATOM 0 HH TYR A 3 5.949 -1.973 -0.101 1.00 15.25 H new ATOM 65 N ARG A 4 6.409 5.483 -4.143 1.00 55.23 N ATOM 66 CA ARG A 4 7.174 5.466 -5.384 1.00 52.31 C ATOM 67 C ARG A 4 8.654 5.223 -5.107 1.00 23.25 C ATOM 68 O ARG A 4 9.522 5.801 -5.761 1.00 0.11 O ATOM 69 CB ARG A 4 6.995 6.786 -6.136 1.00 44.43 C ATOM 70 CG ARG A 4 7.679 7.967 -5.466 1.00 25.41 C ATOM 71 CD ARG A 4 6.734 9.148 -5.318 1.00 51.45 C ATOM 72 NE ARG A 4 7.375 10.410 -5.678 1.00 52.44 N ATOM 73 CZ ARG A 4 6.736 11.574 -5.718 1.00 13.25 C ATOM 74 NH1 ARG A 4 5.445 11.636 -5.420 1.00 61.00 N ATOM 75 NH2 ARG A 4 7.388 12.680 -6.054 1.00 71.33 N ATOM 0 H ARG A 4 6.101 6.410 -3.850 1.00 55.23 H new ATOM 0 HA ARG A 4 6.799 4.650 -6.002 1.00 52.31 H new ATOM 0 HB2 ARG A 4 7.388 6.675 -7.146 1.00 44.43 H new ATOM 0 HB3 ARG A 4 5.930 6.999 -6.230 1.00 44.43 H new ATOM 0 HG2 ARG A 4 8.045 7.667 -4.484 1.00 25.41 H new ATOM 0 HG3 ARG A 4 8.548 8.266 -6.052 1.00 25.41 H new ATOM 0 HD2 ARG A 4 5.859 8.993 -5.949 1.00 51.45 H new ATOM 0 HD3 ARG A 4 6.380 9.202 -4.289 1.00 51.45 H new ATOM 0 HE ARG A 4 8.368 10.397 -5.912 1.00 52.44 H new ATOM 0 HH11 ARG A 4 4.941 10.789 -5.159 1.00 61.00 H new ATOM 0 HH12 ARG A 4 4.957 12.531 -5.451 1.00 61.00 H new ATOM 0 HH21 ARG A 4 8.381 12.637 -6.282 1.00 71.33 H new ATOM 0 HH22 ARG A 4 6.896 13.573 -6.084 1.00 71.33 H new ATOM 89 N ARG A 5 8.935 4.364 -4.132 1.00 72.20 N ATOM 90 CA ARG A 5 10.310 4.045 -3.767 1.00 12.23 C ATOM 91 C ARG A 5 11.001 3.264 -4.880 1.00 61.22 C ATOM 92 O ARG A 5 12.130 3.573 -5.260 1.00 43.34 O ATOM 93 CB ARG A 5 10.341 3.238 -2.467 1.00 51.15 C ATOM 94 CG ARG A 5 10.279 1.735 -2.683 1.00 23.22 C ATOM 95 CD ARG A 5 10.264 0.983 -1.361 1.00 71.11 C ATOM 96 NE ARG A 5 11.582 0.955 -0.732 1.00 35.11 N ATOM 97 CZ ARG A 5 12.004 1.873 0.130 1.00 41.32 C ATOM 98 NH1 ARG A 5 11.217 2.886 0.463 1.00 14.43 N ATOM 99 NH2 ARG A 5 13.217 1.779 0.660 1.00 32.12 N ATOM 0 H ARG A 5 8.229 3.877 -3.581 1.00 72.20 H new ATOM 0 HA ARG A 5 10.846 4.982 -3.618 1.00 12.23 H new ATOM 0 HB2 ARG A 5 11.252 3.481 -1.920 1.00 51.15 H new ATOM 0 HB3 ARG A 5 9.502 3.542 -1.840 1.00 51.15 H new ATOM 0 HG2 ARG A 5 9.386 1.485 -3.255 1.00 23.22 H new ATOM 0 HG3 ARG A 5 11.137 1.416 -3.275 1.00 23.22 H new ATOM 0 HD2 ARG A 5 9.550 1.453 -0.685 1.00 71.11 H new ATOM 0 HD3 ARG A 5 9.921 -0.038 -1.529 1.00 71.11 H new ATOM 0 HE ARG A 5 12.213 0.189 -0.968 1.00 35.11 H new ATOM 0 HH11 ARG A 5 10.284 2.962 0.057 1.00 14.43 H new ATOM 0 HH12 ARG A 5 11.544 3.589 1.125 1.00 14.43 H new ATOM 0 HH21 ARG A 5 13.826 1.001 0.405 1.00 32.12 H new ATOM 0 HH22 ARG A 5 13.540 2.484 1.322 1.00 32.12 H new ATOM 113 N ARG A 6 10.316 2.250 -5.398 1.00 34.31 N ATOM 114 CA ARG A 6 10.864 1.423 -6.466 1.00 41.01 C ATOM 115 C ARG A 6 10.664 2.088 -7.825 1.00 64.31 C ATOM 116 O ARG A 6 11.629 2.407 -8.520 1.00 25.04 O ATOM 117 CB ARG A 6 10.206 0.042 -6.460 1.00 61.02 C ATOM 118 CG ARG A 6 10.506 -0.770 -5.211 1.00 34.02 C ATOM 119 CD ARG A 6 11.944 -1.263 -5.199 1.00 30.54 C ATOM 120 NE ARG A 6 12.067 -2.577 -4.573 1.00 74.51 N ATOM 121 CZ ARG A 6 11.774 -3.716 -5.192 1.00 32.04 C ATOM 122 NH1 ARG A 6 11.344 -3.702 -6.446 1.00 1.52 N ATOM 123 NH2 ARG A 6 11.911 -4.872 -4.555 1.00 62.45 N ATOM 0 H ARG A 6 9.380 1.981 -5.095 1.00 34.31 H new ATOM 0 HA ARG A 6 11.934 1.308 -6.290 1.00 41.01 H new ATOM 0 HB2 ARG A 6 9.127 0.163 -6.554 1.00 61.02 H new ATOM 0 HB3 ARG A 6 10.542 -0.515 -7.335 1.00 61.02 H new ATOM 0 HG2 ARG A 6 10.322 -0.160 -4.326 1.00 34.02 H new ATOM 0 HG3 ARG A 6 9.828 -1.622 -5.158 1.00 34.02 H new ATOM 0 HD2 ARG A 6 12.319 -1.312 -6.221 1.00 30.54 H new ATOM 0 HD3 ARG A 6 12.568 -0.547 -4.665 1.00 30.54 H new ATOM 0 HE ARG A 6 12.396 -2.623 -3.608 1.00 74.51 H new ATOM 0 HH11 ARG A 6 11.237 -2.815 -6.939 1.00 1.52 H new ATOM 0 HH12 ARG A 6 11.120 -4.578 -6.918 1.00 1.52 H new ATOM 0 HH21 ARG A 6 12.241 -4.887 -3.590 1.00 62.45 H new ATOM 0 HH22 ARG A 6 11.686 -5.746 -5.030 1.00 62.45 H new ATOM 137 N PHE A 7 9.406 2.293 -8.198 1.00 75.44 N ATOM 138 CA PHE A 7 9.079 2.918 -9.475 1.00 33.33 C ATOM 139 C PHE A 7 7.983 3.965 -9.302 1.00 54.24 C ATOM 140 O PHE A 7 8.256 5.165 -9.260 1.00 73.22 O ATOM 141 CB PHE A 7 8.634 1.859 -10.486 1.00 52.20 C ATOM 142 CG PHE A 7 7.499 1.004 -9.999 1.00 1.11 C ATOM 143 CD1 PHE A 7 7.550 0.409 -8.749 1.00 20.41 C ATOM 144 CD2 PHE A 7 6.382 0.795 -10.791 1.00 52.43 C ATOM 145 CE1 PHE A 7 6.507 -0.379 -8.297 1.00 44.44 C ATOM 146 CE2 PHE A 7 5.336 0.010 -10.345 1.00 21.31 C ATOM 147 CZ PHE A 7 5.399 -0.579 -9.097 1.00 44.01 C ATOM 0 H PHE A 7 8.596 2.036 -7.635 1.00 75.44 H new ATOM 0 HA PHE A 7 9.975 3.413 -9.849 1.00 33.33 H new ATOM 0 HB2 PHE A 7 8.335 2.354 -11.410 1.00 52.20 H new ATOM 0 HB3 PHE A 7 9.483 1.219 -10.727 1.00 52.20 H new ATOM 0 HD1 PHE A 7 8.414 0.562 -8.120 1.00 20.41 H new ATOM 0 HD2 PHE A 7 6.328 1.251 -11.769 1.00 52.43 H new ATOM 0 HE1 PHE A 7 6.559 -0.837 -7.320 1.00 44.44 H new ATOM 0 HE2 PHE A 7 4.470 -0.143 -10.972 1.00 21.31 H new ATOM 0 HZ PHE A 7 4.583 -1.195 -8.748 1.00 44.01 H new ATOM 157 N VAL A 8 6.740 3.502 -9.204 1.00 3.40 N ATOM 158 CA VAL A 8 5.602 4.398 -9.036 1.00 20.12 C ATOM 159 C VAL A 8 4.693 3.925 -7.907 1.00 72.12 C ATOM 160 O VAL A 8 3.617 4.482 -7.687 1.00 70.44 O ATOM 161 CB VAL A 8 4.778 4.508 -10.332 1.00 70.44 C ATOM 162 CG1 VAL A 8 5.470 3.772 -11.469 1.00 65.24 C ATOM 163 CG2 VAL A 8 3.372 3.970 -10.117 1.00 34.55 C ATOM 0 H VAL A 8 6.496 2.512 -9.238 1.00 3.40 H new ATOM 0 HA VAL A 8 6.006 5.379 -8.787 1.00 20.12 H new ATOM 0 HB VAL A 8 4.702 5.561 -10.605 1.00 70.44 H new ATOM 0 HG11 VAL A 8 4.873 3.861 -12.377 1.00 65.24 H new ATOM 0 HG12 VAL A 8 6.455 4.208 -11.638 1.00 65.24 H new ATOM 0 HG13 VAL A 8 5.579 2.719 -11.208 1.00 65.24 H new ATOM 0 HG21 VAL A 8 2.804 4.056 -11.043 1.00 34.55 H new ATOM 0 HG22 VAL A 8 3.425 2.923 -9.819 1.00 34.55 H new ATOM 0 HG23 VAL A 8 2.878 4.545 -9.334 1.00 34.55 H new ATOM 173 N VAL A 9 5.133 2.894 -7.193 1.00 74.40 N ATOM 174 CA VAL A 9 4.359 2.346 -6.085 1.00 23.20 C ATOM 175 C VAL A 9 3.785 3.457 -5.213 1.00 61.03 C ATOM 176 O VAL A 9 3.036 3.198 -4.273 1.00 34.13 O ATOM 177 CB VAL A 9 5.217 1.413 -5.209 1.00 73.35 C ATOM 178 CG1 VAL A 9 4.747 -0.028 -5.345 1.00 45.25 C ATOM 179 CG2 VAL A 9 6.687 1.540 -5.577 1.00 43.13 C ATOM 0 H VAL A 9 6.021 2.421 -7.362 1.00 74.40 H new ATOM 0 HA VAL A 9 3.542 1.773 -6.523 1.00 23.20 H new ATOM 0 HB VAL A 9 5.100 1.712 -4.167 1.00 73.35 H new ATOM 0 HG11 VAL A 9 5.364 -0.673 -4.719 1.00 45.25 H new ATOM 0 HG12 VAL A 9 3.707 -0.103 -5.028 1.00 45.25 H new ATOM 0 HG13 VAL A 9 4.833 -0.342 -6.385 1.00 45.25 H new ATOM 0 HG21 VAL A 9 7.278 0.874 -4.948 1.00 43.13 H new ATOM 0 HG22 VAL A 9 6.825 1.268 -6.624 1.00 43.13 H new ATOM 0 HG23 VAL A 9 7.013 2.569 -5.423 1.00 43.13 H new ATOM 189 N GLY A 10 4.142 4.697 -5.533 1.00 40.23 N ATOM 190 CA GLY A 10 3.653 5.830 -4.770 1.00 12.31 C ATOM 191 C GLY A 10 2.205 5.667 -4.353 1.00 74.30 C ATOM 192 O GLY A 10 1.768 6.248 -3.359 1.00 65.50 O ATOM 0 H GLY A 10 4.761 4.937 -6.307 1.00 40.23 H new ATOM 0 HA2 GLY A 10 4.271 5.960 -3.882 1.00 12.31 H new ATOM 0 HA3 GLY A 10 3.756 6.737 -5.366 1.00 12.31 H new ATOM 196 N ARG A 11 1.457 4.875 -5.115 1.00 51.31 N ATOM 197 CA ARG A 11 0.049 4.640 -4.821 1.00 34.41 C ATOM 198 C ARG A 11 -0.249 3.145 -4.750 1.00 73.34 C ATOM 199 O ARG A 11 -0.491 2.501 -5.772 1.00 10.22 O ATOM 200 CB ARG A 11 -0.833 5.297 -5.884 1.00 74.43 C ATOM 201 CG ARG A 11 -0.179 5.377 -7.254 1.00 30.32 C ATOM 202 CD ARG A 11 -0.792 6.482 -8.100 1.00 64.31 C ATOM 203 NE ARG A 11 -1.866 5.984 -8.955 1.00 41.34 N ATOM 204 CZ ARG A 11 -2.677 6.774 -9.650 1.00 74.21 C ATOM 205 NH1 ARG A 11 -2.537 8.091 -9.591 1.00 71.22 N ATOM 206 NH2 ARG A 11 -3.632 6.246 -10.406 1.00 64.12 N ATOM 0 H ARG A 11 1.803 4.386 -5.940 1.00 51.31 H new ATOM 0 HA ARG A 11 -0.173 5.084 -3.850 1.00 34.41 H new ATOM 0 HB2 ARG A 11 -1.765 4.737 -5.968 1.00 74.43 H new ATOM 0 HB3 ARG A 11 -1.094 6.303 -5.556 1.00 74.43 H new ATOM 0 HG2 ARG A 11 0.890 5.556 -7.138 1.00 30.32 H new ATOM 0 HG3 ARG A 11 -0.288 4.421 -7.767 1.00 30.32 H new ATOM 0 HD2 ARG A 11 -1.181 7.264 -7.448 1.00 64.31 H new ATOM 0 HD3 ARG A 11 -0.018 6.937 -8.718 1.00 64.31 H new ATOM 0 HE ARG A 11 -2.001 4.975 -9.022 1.00 41.34 H new ATOM 0 HH11 ARG A 11 -1.805 8.501 -9.011 1.00 71.22 H new ATOM 0 HH12 ARG A 11 -3.161 8.695 -10.126 1.00 71.22 H new ATOM 0 HH21 ARG A 11 -3.743 5.233 -10.453 1.00 64.12 H new ATOM 0 HH22 ARG A 11 -4.254 6.853 -10.939 1.00 64.12 H new TER 220 ARG A 11