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+ -166:sc= -0.711 (180deg=-0.843) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.307 -0.034 -0.206 1.00 2.52 N ATOM 2 CA ARG A 1 2.095 0.007 -1.432 1.00 24.24 C ATOM 3 C ARG A 1 1.935 1.350 -2.137 1.00 50.22 C ATOM 4 O ARG A 1 1.868 1.414 -3.366 1.00 3.55 O ATOM 5 CB ARG A 1 1.677 -1.127 -2.370 1.00 24.15 C ATOM 6 CG ARG A 1 1.725 -2.502 -1.722 1.00 52.44 C ATOM 7 CD ARG A 1 1.138 -3.567 -2.635 1.00 31.44 C ATOM 8 NE ARG A 1 1.901 -3.710 -3.872 1.00 13.52 N ATOM 9 CZ ARG A 1 3.077 -4.322 -3.943 1.00 44.35 C ATOM 10 NH1 ARG A 1 3.623 -4.846 -2.855 1.00 30.02 N ATOM 11 NH2 ARG A 1 3.711 -4.411 -5.106 1.00 54.32 N ATOM 0 H1 ARG A 1 1.607 -0.844 0.373 1.00 2.52 H new ATOM 0 H2 ARG A 1 1.451 0.846 0.329 1.00 2.52 H new ATOM 0 H3 ARG A 1 0.299 -0.133 -0.444 1.00 2.52 H new ATOM 0 HA ARG A 1 3.144 -0.120 -1.164 1.00 24.24 H new ATOM 0 HB2 ARG A 1 0.665 -0.938 -2.727 1.00 24.15 H new ATOM 0 HB3 ARG A 1 2.329 -1.123 -3.244 1.00 24.15 H new ATOM 0 HG2 ARG A 1 2.757 -2.756 -1.481 1.00 52.44 H new ATOM 0 HG3 ARG A 1 1.173 -2.482 -0.782 1.00 52.44 H new ATOM 0 HD2 ARG A 1 1.116 -4.522 -2.110 1.00 31.44 H new ATOM 0 HD3 ARG A 1 0.106 -3.311 -2.874 1.00 31.44 H new ATOM 0 HE ARG A 1 1.509 -3.318 -4.728 1.00 13.52 H new ATOM 0 HH11 ARG A 1 3.140 -4.780 -1.959 1.00 30.02 H new ATOM 0 HH12 ARG A 1 4.527 -5.315 -2.913 1.00 30.02 H new ATOM 0 HH21 ARG A 1 3.295 -4.009 -5.946 1.00 54.32 H new ATOM 0 HH22 ARG A 1 4.614 -4.881 -5.160 1.00 54.32 H new ATOM 25 N LEU A 2 1.873 2.421 -1.353 1.00 61.40 N ATOM 26 CA LEU A 2 1.720 3.763 -1.902 1.00 51.51 C ATOM 27 C LEU A 2 3.019 4.553 -1.781 1.00 24.14 C ATOM 28 O LEU A 2 3.029 5.679 -1.283 1.00 3.02 O ATOM 29 CB LEU A 2 0.591 4.504 -1.183 1.00 71.02 C ATOM 30 CG LEU A 2 0.451 4.224 0.313 1.00 34.34 C ATOM 31 CD1 LEU A 2 1.761 4.500 1.033 1.00 2.15 C ATOM 32 CD2 LEU A 2 -0.674 5.058 0.909 1.00 2.33 C ATOM 0 H LEU A 2 1.926 2.386 -0.335 1.00 61.40 H new ATOM 0 HA LEU A 2 1.470 3.670 -2.959 1.00 51.51 H new ATOM 0 HB2 LEU A 2 0.742 5.575 -1.319 1.00 71.02 H new ATOM 0 HB3 LEU A 2 -0.351 4.250 -1.670 1.00 71.02 H new ATOM 0 HG LEU A 2 0.204 3.171 0.444 1.00 34.34 H new ATOM 0 HD11 LEU A 2 1.642 4.295 2.097 1.00 2.15 H new ATOM 0 HD12 LEU A 2 2.542 3.859 0.625 1.00 2.15 H new ATOM 0 HD13 LEU A 2 2.040 5.545 0.894 1.00 2.15 H new ATOM 0 HD21 LEU A 2 -0.759 4.846 1.975 1.00 2.33 H new ATOM 0 HD22 LEU A 2 -0.457 6.117 0.766 1.00 2.33 H new ATOM 0 HD23 LEU A 2 -1.613 4.810 0.414 1.00 2.33 H new ATOM 44 N TYR A 3 4.113 3.956 -2.240 1.00 63.13 N ATOM 45 CA TYR A 3 5.419 4.603 -2.183 1.00 74.11 C ATOM 46 C TYR A 3 6.210 4.348 -3.462 1.00 72.33 C ATOM 47 O TYR A 3 6.562 3.209 -3.771 1.00 10.11 O ATOM 48 CB TYR A 3 6.208 4.100 -0.973 1.00 51.02 C ATOM 49 CG TYR A 3 6.328 2.594 -0.912 1.00 12.01 C ATOM 50 CD1 TYR A 3 7.275 1.921 -1.673 1.00 43.12 C ATOM 51 CD2 TYR A 3 5.494 1.844 -0.092 1.00 11.04 C ATOM 52 CE1 TYR A 3 7.388 0.545 -1.621 1.00 13.32 C ATOM 53 CE2 TYR A 3 5.600 0.468 -0.032 1.00 21.13 C ATOM 54 CZ TYR A 3 6.548 -0.177 -0.799 1.00 2.25 C ATOM 55 OH TYR A 3 6.658 -1.547 -0.742 1.00 70.35 O ATOM 0 H TYR A 3 4.122 3.025 -2.656 1.00 63.13 H new ATOM 0 HA TYR A 3 5.260 5.677 -2.084 1.00 74.11 H new ATOM 0 HB2 TYR A 3 7.207 4.535 -0.995 1.00 51.02 H new ATOM 0 HB3 TYR A 3 5.726 4.455 -0.062 1.00 51.02 H new ATOM 0 HD1 TYR A 3 7.935 2.483 -2.317 1.00 43.12 H new ATOM 0 HD2 TYR A 3 4.750 2.346 0.509 1.00 11.04 H new ATOM 0 HE1 TYR A 3 8.130 0.038 -2.220 1.00 13.32 H new ATOM 0 HE2 TYR A 3 4.944 -0.100 0.612 1.00 21.13 H new ATOM 0 HH TYR A 3 5.994 -1.903 -0.115 1.00 70.35 H new ATOM 65 N ARG A 4 6.486 5.416 -4.203 1.00 0.45 N ATOM 66 CA ARG A 4 7.235 5.310 -5.449 1.00 31.32 C ATOM 67 C ARG A 4 8.719 5.087 -5.174 1.00 3.32 C ATOM 68 O ARG A 4 9.577 5.694 -5.815 1.00 2.42 O ATOM 69 CB ARG A 4 7.045 6.572 -6.292 1.00 61.23 C ATOM 70 CG ARG A 4 7.664 7.815 -5.675 1.00 50.43 C ATOM 71 CD ARG A 4 6.932 9.076 -6.109 1.00 33.31 C ATOM 72 NE ARG A 4 6.104 9.624 -5.038 1.00 23.14 N ATOM 73 CZ ARG A 4 5.153 10.530 -5.234 1.00 60.01 C ATOM 74 NH1 ARG A 4 4.910 10.987 -6.455 1.00 20.12 N ATOM 75 NH2 ARG A 4 4.442 10.981 -4.208 1.00 61.53 N ATOM 0 H ARG A 4 6.202 6.365 -3.962 1.00 0.45 H new ATOM 0 HA ARG A 4 6.853 4.452 -6.002 1.00 31.32 H new ATOM 0 HB2 ARG A 4 7.482 6.410 -7.277 1.00 61.23 H new ATOM 0 HB3 ARG A 4 5.979 6.743 -6.440 1.00 61.23 H new ATOM 0 HG2 ARG A 4 7.639 7.734 -4.588 1.00 50.43 H new ATOM 0 HG3 ARG A 4 8.712 7.883 -5.965 1.00 50.43 H new ATOM 0 HD2 ARG A 4 7.657 9.825 -6.426 1.00 33.31 H new ATOM 0 HD3 ARG A 4 6.306 8.853 -6.973 1.00 33.31 H new ATOM 0 HE ARG A 4 6.265 9.293 -4.087 1.00 23.14 H new ATOM 0 HH11 ARG A 4 5.454 10.643 -7.246 1.00 20.12 H new ATOM 0 HH12 ARG A 4 4.179 11.683 -6.603 1.00 20.12 H new ATOM 0 HH21 ARG A 4 4.626 10.632 -3.267 1.00 61.53 H new ATOM 0 HH22 ARG A 4 3.712 11.677 -4.360 1.00 61.53 H new ATOM 89 N ARG A 5 9.014 4.214 -4.216 1.00 70.25 N ATOM 90 CA ARG A 5 10.394 3.913 -3.855 1.00 60.35 C ATOM 91 C ARG A 5 11.057 3.044 -4.920 1.00 22.50 C ATOM 92 O ARG A 5 12.177 3.318 -5.350 1.00 44.22 O ATOM 93 CB ARG A 5 10.446 3.206 -2.500 1.00 3.14 C ATOM 94 CG ARG A 5 10.347 1.693 -2.597 1.00 63.54 C ATOM 95 CD ARG A 5 10.356 1.044 -1.222 1.00 72.31 C ATOM 96 NE ARG A 5 11.691 1.032 -0.631 1.00 1.14 N ATOM 97 CZ ARG A 5 12.160 2.003 0.146 1.00 75.14 C ATOM 98 NH1 ARG A 5 11.405 3.057 0.423 1.00 53.12 N ATOM 99 NH2 ARG A 5 13.385 1.920 0.647 1.00 44.23 N ATOM 0 H ARG A 5 8.316 3.703 -3.676 1.00 70.25 H new ATOM 0 HA ARG A 5 10.939 4.854 -3.787 1.00 60.35 H new ATOM 0 HB2 ARG A 5 11.377 3.469 -1.998 1.00 3.14 H new ATOM 0 HB3 ARG A 5 9.632 3.575 -1.876 1.00 3.14 H new ATOM 0 HG2 ARG A 5 9.432 1.420 -3.123 1.00 63.54 H new ATOM 0 HG3 ARG A 5 11.180 1.310 -3.187 1.00 63.54 H new ATOM 0 HD2 ARG A 5 9.673 1.581 -0.563 1.00 72.31 H new ATOM 0 HD3 ARG A 5 9.985 0.022 -1.301 1.00 72.31 H new ATOM 0 HE ARG A 5 12.297 0.235 -0.825 1.00 1.14 H new ATOM 0 HH11 ARG A 5 10.462 3.124 0.040 1.00 53.12 H new ATOM 0 HH12 ARG A 5 11.767 3.801 1.020 1.00 53.12 H new ATOM 0 HH21 ARG A 5 13.968 1.110 0.436 1.00 44.23 H new ATOM 0 HH22 ARG A 5 13.744 2.666 1.243 1.00 44.23 H new ATOM 113 N ARG A 6 10.358 1.994 -5.340 1.00 11.14 N ATOM 114 CA ARG A 6 10.879 1.084 -6.352 1.00 64.10 C ATOM 115 C ARG A 6 10.648 1.640 -7.754 1.00 5.20 C ATOM 116 O ARG A 6 11.596 1.873 -8.505 1.00 21.02 O ATOM 117 CB ARG A 6 10.219 -0.290 -6.222 1.00 23.03 C ATOM 118 CG ARG A 6 9.867 -0.663 -4.791 1.00 74.11 C ATOM 119 CD ARG A 6 9.677 -2.164 -4.638 1.00 14.05 C ATOM 120 NE ARG A 6 10.932 -2.893 -4.794 1.00 22.45 N ATOM 121 CZ ARG A 6 11.002 -4.210 -4.953 1.00 62.33 C ATOM 122 NH1 ARG A 6 9.894 -4.938 -4.978 1.00 62.15 N ATOM 123 NH2 ARG A 6 12.182 -4.802 -5.089 1.00 3.42 N ATOM 0 H ARG A 6 9.429 1.753 -4.994 1.00 11.14 H new ATOM 0 HA ARG A 6 11.952 0.980 -6.193 1.00 64.10 H new ATOM 0 HB2 ARG A 6 9.312 -0.307 -6.827 1.00 23.03 H new ATOM 0 HB3 ARG A 6 10.889 -1.046 -6.631 1.00 23.03 H new ATOM 0 HG2 ARG A 6 10.657 -0.325 -4.121 1.00 74.11 H new ATOM 0 HG3 ARG A 6 8.954 -0.147 -4.493 1.00 74.11 H new ATOM 0 HD2 ARG A 6 9.253 -2.378 -3.657 1.00 14.05 H new ATOM 0 HD3 ARG A 6 8.959 -2.516 -5.379 1.00 14.05 H new ATOM 0 HE ARG A 6 11.803 -2.362 -4.780 1.00 22.45 H new ATOM 0 HH11 ARG A 6 8.985 -4.487 -4.875 1.00 62.15 H new ATOM 0 HH12 ARG A 6 9.951 -5.949 -5.100 1.00 62.15 H new ATOM 0 HH21 ARG A 6 13.037 -4.246 -5.071 1.00 3.42 H new ATOM 0 HH22 ARG A 6 12.234 -5.813 -5.211 1.00 3.42 H new ATOM 137 N PHE A 7 9.383 1.850 -8.100 1.00 51.44 N ATOM 138 CA PHE A 7 9.027 2.378 -9.413 1.00 31.24 C ATOM 139 C PHE A 7 7.989 3.490 -9.289 1.00 23.33 C ATOM 140 O PHE A 7 8.324 4.674 -9.331 1.00 34.24 O ATOM 141 CB PHE A 7 8.488 1.259 -10.306 1.00 72.03 C ATOM 142 CG PHE A 7 7.290 0.558 -9.732 1.00 52.03 C ATOM 143 CD1 PHE A 7 7.299 0.101 -8.424 1.00 55.42 C ATOM 144 CD2 PHE A 7 6.155 0.355 -10.501 1.00 41.22 C ATOM 145 CE1 PHE A 7 6.198 -0.544 -7.893 1.00 14.32 C ATOM 146 CE2 PHE A 7 5.051 -0.289 -9.975 1.00 42.21 C ATOM 147 CZ PHE A 7 5.073 -0.740 -8.670 1.00 11.12 C ATOM 0 H PHE A 7 8.587 1.663 -7.490 1.00 51.44 H new ATOM 0 HA PHE A 7 9.927 2.794 -9.866 1.00 31.24 H new ATOM 0 HB2 PHE A 7 8.224 1.676 -11.278 1.00 72.03 H new ATOM 0 HB3 PHE A 7 9.279 0.529 -10.477 1.00 72.03 H new ATOM 0 HD1 PHE A 7 8.176 0.251 -7.812 1.00 55.42 H new ATOM 0 HD2 PHE A 7 6.133 0.704 -11.523 1.00 41.22 H new ATOM 0 HE1 PHE A 7 6.217 -0.894 -6.872 1.00 14.32 H new ATOM 0 HE2 PHE A 7 4.172 -0.439 -10.584 1.00 42.21 H new ATOM 0 HZ PHE A 7 4.212 -1.245 -8.258 1.00 11.12 H new ATOM 157 N VAL A 8 6.728 3.099 -9.136 1.00 52.44 N ATOM 158 CA VAL A 8 5.640 4.062 -9.006 1.00 23.22 C ATOM 159 C VAL A 8 4.719 3.696 -7.848 1.00 34.31 C ATOM 160 O VAL A 8 3.664 4.303 -7.664 1.00 12.33 O ATOM 161 CB VAL A 8 4.810 4.150 -10.300 1.00 63.23 C ATOM 162 CG1 VAL A 8 5.432 3.294 -11.393 1.00 22.52 C ATOM 163 CG2 VAL A 8 3.371 3.733 -10.039 1.00 72.21 C ATOM 0 H VAL A 8 6.434 2.123 -9.099 1.00 52.44 H new ATOM 0 HA VAL A 8 6.097 5.032 -8.811 1.00 23.22 H new ATOM 0 HB VAL A 8 4.808 5.186 -10.640 1.00 63.23 H new ATOM 0 HG11 VAL A 8 4.832 3.369 -12.300 1.00 22.52 H new ATOM 0 HG12 VAL A 8 6.444 3.644 -11.598 1.00 22.52 H new ATOM 0 HG13 VAL A 8 5.467 2.255 -11.066 1.00 22.52 H new ATOM 0 HG21 VAL A 8 2.799 3.801 -10.964 1.00 72.21 H new ATOM 0 HG22 VAL A 8 3.350 2.706 -9.674 1.00 72.21 H new ATOM 0 HG23 VAL A 8 2.931 4.392 -9.291 1.00 72.21 H new ATOM 173 N VAL A 9 5.124 2.698 -7.069 1.00 31.13 N ATOM 174 CA VAL A 9 4.335 2.251 -5.927 1.00 4.04 C ATOM 175 C VAL A 9 3.795 3.436 -5.134 1.00 43.12 C ATOM 176 O VAL A 9 3.021 3.266 -4.193 1.00 44.21 O ATOM 177 CB VAL A 9 5.165 1.355 -4.988 1.00 1.11 C ATOM 178 CG1 VAL A 9 4.662 -0.080 -5.036 1.00 12.51 C ATOM 179 CG2 VAL A 9 6.640 1.424 -5.353 1.00 23.23 C ATOM 0 H VAL A 9 5.994 2.184 -7.208 1.00 31.13 H new ATOM 0 HA VAL A 9 3.501 1.674 -6.325 1.00 4.04 H new ATOM 0 HB VAL A 9 5.049 1.721 -3.968 1.00 1.11 H new ATOM 0 HG11 VAL A 9 5.260 -0.698 -4.366 1.00 12.51 H new ATOM 0 HG12 VAL A 9 3.619 -0.110 -4.722 1.00 12.51 H new ATOM 0 HG13 VAL A 9 4.746 -0.461 -6.054 1.00 12.51 H new ATOM 0 HG21 VAL A 9 7.212 0.785 -4.680 1.00 23.23 H new ATOM 0 HG22 VAL A 9 6.777 1.084 -6.379 1.00 23.23 H new ATOM 0 HG23 VAL A 9 6.990 2.452 -5.262 1.00 23.23 H new ATOM 189 N GLY A 10 4.209 4.639 -5.522 1.00 61.33 N ATOM 190 CA GLY A 10 3.756 5.836 -4.838 1.00 25.43 C ATOM 191 C GLY A 10 2.301 5.751 -4.423 1.00 20.12 C ATOM 192 O GLY A 10 1.881 6.407 -3.470 1.00 2.24 O ATOM 0 H GLY A 10 4.850 4.805 -6.298 1.00 61.33 H new ATOM 0 HA2 GLY A 10 4.373 6.002 -3.955 1.00 25.43 H new ATOM 0 HA3 GLY A 10 3.895 6.698 -5.490 1.00 25.43 H new ATOM 196 N ARG A 11 1.529 4.942 -5.141 1.00 32.02 N ATOM 197 CA ARG A 11 0.111 4.776 -4.844 1.00 1.34 C ATOM 198 C ARG A 11 -0.243 3.300 -4.688 1.00 2.32 C ATOM 199 O ARG A 11 -1.417 2.930 -4.690 1.00 21.02 O ATOM 200 CB ARG A 11 -0.740 5.402 -5.950 1.00 32.10 C ATOM 201 CG ARG A 11 0.066 5.856 -7.156 1.00 21.21 C ATOM 202 CD ARG A 11 -0.804 5.964 -8.399 1.00 5.23 C ATOM 203 NE ARG A 11 -1.532 7.229 -8.449 1.00 4.24 N ATOM 204 CZ ARG A 11 -2.347 7.569 -9.441 1.00 2.33 C ATOM 205 NH1 ARG A 11 -2.537 6.743 -10.460 1.00 31.43 N ATOM 206 NH2 ARG A 11 -2.974 8.738 -9.415 1.00 0.34 N ATOM 0 H ARG A 11 1.861 4.391 -5.933 1.00 32.02 H new ATOM 0 HA ARG A 11 -0.099 5.283 -3.902 1.00 1.34 H new ATOM 0 HB2 ARG A 11 -1.488 4.678 -6.275 1.00 32.10 H new ATOM 0 HB3 ARG A 11 -1.280 6.257 -5.542 1.00 32.10 H new ATOM 0 HG2 ARG A 11 0.524 6.823 -6.946 1.00 21.21 H new ATOM 0 HG3 ARG A 11 0.878 5.152 -7.339 1.00 21.21 H new ATOM 0 HD2 ARG A 11 -0.180 5.870 -9.288 1.00 5.23 H new ATOM 0 HD3 ARG A 11 -1.513 5.137 -8.418 1.00 5.23 H new ATOM 0 HE ARG A 11 -1.408 7.887 -7.680 1.00 4.24 H new ATOM 0 HH11 ARG A 11 -2.057 5.843 -10.484 1.00 31.43 H new ATOM 0 HH12 ARG A 11 -3.164 7.007 -11.220 1.00 31.43 H new ATOM 0 HH21 ARG A 11 -2.830 9.377 -8.633 1.00 0.34 H new ATOM 0 HH22 ARG A 11 -3.600 8.998 -10.177 1.00 0.34 H new TER 220 ARG A 11