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= -0.0106 (180deg=-0.274) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.081 -0.187 0.218 1.00 41.01 N ATOM 2 CA ARG A 1 2.815 -0.157 -1.042 1.00 30.15 C ATOM 3 C ARG A 1 2.492 1.109 -1.829 1.00 52.31 C ATOM 4 O ARG A 1 2.387 1.081 -3.056 1.00 62.51 O ATOM 5 CB ARG A 1 2.480 -1.392 -1.881 1.00 5.43 C ATOM 6 CG ARG A 1 0.990 -1.664 -1.996 1.00 54.35 C ATOM 7 CD ARG A 1 0.675 -2.544 -3.196 1.00 4.00 C ATOM 8 NE ARG A 1 0.409 -1.757 -4.397 1.00 74.42 N ATOM 9 CZ ARG A 1 -0.020 -2.283 -5.539 1.00 52.35 C ATOM 10 NH1 ARG A 1 -0.230 -3.588 -5.635 1.00 31.30 N ATOM 11 NH2 ARG A 1 -0.240 -1.501 -6.589 1.00 74.41 N ATOM 0 H1 ARG A 1 2.125 -1.144 0.623 1.00 41.01 H new ATOM 0 H2 ARG A 1 2.506 0.490 0.883 1.00 41.01 H new ATOM 0 H3 ARG A 1 1.088 0.071 0.048 1.00 41.01 H new ATOM 0 HA ARG A 1 3.881 -0.160 -0.813 1.00 30.15 H new ATOM 0 HB2 ARG A 1 2.896 -1.265 -2.881 1.00 5.43 H new ATOM 0 HB3 ARG A 1 2.967 -2.262 -1.441 1.00 5.43 H new ATOM 0 HG2 ARG A 1 0.636 -2.148 -1.086 1.00 54.35 H new ATOM 0 HG3 ARG A 1 0.453 -0.720 -2.085 1.00 54.35 H new ATOM 0 HD2 ARG A 1 1.512 -3.217 -3.382 1.00 4.00 H new ATOM 0 HD3 ARG A 1 -0.191 -3.167 -2.972 1.00 4.00 H new ATOM 0 HE ARG A 1 0.561 -0.749 -4.357 1.00 74.42 H new ATOM 0 HH11 ARG A 1 -0.062 -4.192 -4.830 1.00 31.30 H new ATOM 0 HH12 ARG A 1 -0.559 -3.988 -6.513 1.00 31.30 H new ATOM 0 HH21 ARG A 1 -0.080 -0.496 -6.519 1.00 74.41 H new ATOM 0 HH22 ARG A 1 -0.569 -1.905 -7.466 1.00 74.41 H new ATOM 25 N LEU A 2 2.334 2.219 -1.116 1.00 44.01 N ATOM 26 CA LEU A 2 2.023 3.496 -1.748 1.00 15.52 C ATOM 27 C LEU A 2 3.231 4.426 -1.722 1.00 4.34 C ATOM 28 O LEU A 2 3.131 5.579 -1.302 1.00 4.43 O ATOM 29 CB LEU A 2 0.838 4.161 -1.043 1.00 65.30 C ATOM 30 CG LEU A 2 0.767 3.972 0.473 1.00 64.33 C ATOM 31 CD1 LEU A 2 2.058 4.436 1.130 1.00 61.05 C ATOM 32 CD2 LEU A 2 -0.426 4.721 1.048 1.00 24.22 C ATOM 0 H LEU A 2 2.416 2.260 -0.100 1.00 44.01 H new ATOM 0 HA LEU A 2 1.759 3.303 -2.788 1.00 15.52 H new ATOM 0 HB2 LEU A 2 0.868 5.230 -1.255 1.00 65.30 H new ATOM 0 HB3 LEU A 2 -0.083 3.775 -1.481 1.00 65.30 H new ATOM 0 HG LEU A 2 0.639 2.910 0.682 1.00 64.33 H new ATOM 0 HD11 LEU A 2 1.989 4.294 2.208 1.00 61.05 H new ATOM 0 HD12 LEU A 2 2.894 3.855 0.740 1.00 61.05 H new ATOM 0 HD13 LEU A 2 2.218 5.492 0.913 1.00 61.05 H new ATOM 0 HD21 LEU A 2 -0.461 4.575 2.128 1.00 24.22 H new ATOM 0 HD22 LEU A 2 -0.329 5.784 0.828 1.00 24.22 H new ATOM 0 HD23 LEU A 2 -1.344 4.341 0.601 1.00 24.22 H new ATOM 44 N TYR A 3 4.372 3.918 -2.175 1.00 11.13 N ATOM 45 CA TYR A 3 5.600 4.703 -2.203 1.00 64.22 C ATOM 46 C TYR A 3 6.383 4.444 -3.487 1.00 73.21 C ATOM 47 O TYR A 3 6.848 3.330 -3.730 1.00 11.13 O ATOM 48 CB TYR A 3 6.469 4.373 -0.988 1.00 42.31 C ATOM 49 CG TYR A 3 6.755 2.897 -0.831 1.00 21.12 C ATOM 50 CD1 TYR A 3 7.753 2.280 -1.575 1.00 61.50 C ATOM 51 CD2 TYR A 3 6.027 2.119 0.061 1.00 1.10 C ATOM 52 CE1 TYR A 3 8.018 0.931 -1.435 1.00 75.22 C ATOM 53 CE2 TYR A 3 6.286 0.770 0.208 1.00 13.24 C ATOM 54 CZ TYR A 3 7.282 0.181 -0.542 1.00 34.40 C ATOM 55 OH TYR A 3 7.541 -1.163 -0.399 1.00 62.21 O ATOM 0 H TYR A 3 4.472 2.966 -2.528 1.00 11.13 H new ATOM 0 HA TYR A 3 5.327 5.758 -2.171 1.00 64.22 H new ATOM 0 HB2 TYR A 3 7.414 4.911 -1.071 1.00 42.31 H new ATOM 0 HB3 TYR A 3 5.973 4.736 -0.088 1.00 42.31 H new ATOM 0 HD1 TYR A 3 8.332 2.865 -2.275 1.00 61.50 H new ATOM 0 HD2 TYR A 3 5.245 2.577 0.649 1.00 1.10 H new ATOM 0 HE1 TYR A 3 8.797 0.467 -2.022 1.00 75.22 H new ATOM 0 HE2 TYR A 3 5.711 0.180 0.907 1.00 13.24 H new ATOM 0 HH TYR A 3 6.935 -1.544 0.270 1.00 62.21 H new ATOM 65 N ARG A 4 6.524 5.481 -4.306 1.00 11.23 N ATOM 66 CA ARG A 4 7.249 5.367 -5.565 1.00 40.33 C ATOM 67 C ARG A 4 8.755 5.324 -5.324 1.00 20.13 C ATOM 68 O ARG A 4 9.526 5.972 -6.032 1.00 22.14 O ATOM 69 CB ARG A 4 6.903 6.540 -6.485 1.00 71.54 C ATOM 70 CG ARG A 4 7.397 7.883 -5.973 1.00 34.53 C ATOM 71 CD ARG A 4 6.438 9.005 -6.339 1.00 45.11 C ATOM 72 NE ARG A 4 5.905 9.677 -5.157 1.00 71.12 N ATOM 73 CZ ARG A 4 5.021 10.667 -5.211 1.00 33.20 C ATOM 74 NH1 ARG A 4 4.573 11.097 -6.382 1.00 51.23 N ATOM 75 NH2 ARG A 4 4.582 11.228 -4.091 1.00 63.13 N ATOM 0 H ARG A 4 6.145 6.410 -4.120 1.00 11.23 H new ATOM 0 HA ARG A 4 6.948 4.436 -6.045 1.00 40.33 H new ATOM 0 HB2 ARG A 4 7.332 6.357 -7.470 1.00 71.54 H new ATOM 0 HB3 ARG A 4 5.821 6.585 -6.611 1.00 71.54 H new ATOM 0 HG2 ARG A 4 7.513 7.841 -4.890 1.00 34.53 H new ATOM 0 HG3 ARG A 4 8.381 8.093 -6.391 1.00 34.53 H new ATOM 0 HD2 ARG A 4 6.953 9.731 -6.968 1.00 45.11 H new ATOM 0 HD3 ARG A 4 5.615 8.601 -6.928 1.00 45.11 H new ATOM 0 HE ARG A 4 6.229 9.369 -4.240 1.00 71.12 H new ATOM 0 HH11 ARG A 4 4.907 10.668 -7.245 1.00 51.23 H new ATOM 0 HH12 ARG A 4 3.894 11.857 -6.420 1.00 51.23 H new ATOM 0 HH21 ARG A 4 4.923 10.899 -3.188 1.00 63.13 H new ATOM 0 HH22 ARG A 4 3.903 11.988 -4.133 1.00 63.13 H new ATOM 89 N ARG A 5 9.166 4.557 -4.319 1.00 61.34 N ATOM 90 CA ARG A 5 10.579 4.430 -3.983 1.00 41.23 C ATOM 91 C ARG A 5 11.306 3.561 -5.006 1.00 55.50 C ATOM 92 O ARG A 5 12.377 3.923 -5.493 1.00 21.24 O ATOM 93 CB ARG A 5 10.741 3.833 -2.584 1.00 50.12 C ATOM 94 CG ARG A 5 10.806 2.315 -2.574 1.00 30.41 C ATOM 95 CD ARG A 5 10.927 1.772 -1.159 1.00 33.34 C ATOM 96 NE ARG A 5 12.285 1.899 -0.638 1.00 1.04 N ATOM 97 CZ ARG A 5 12.610 1.673 0.630 1.00 1.25 C ATOM 98 NH1 ARG A 5 11.679 1.310 1.502 1.00 4.12 N ATOM 99 NH2 ARG A 5 13.868 1.810 1.029 1.00 64.03 N ATOM 0 H ARG A 5 8.540 4.014 -3.724 1.00 61.34 H new ATOM 0 HA ARG A 5 11.021 5.426 -3.999 1.00 41.23 H new ATOM 0 HB2 ARG A 5 11.650 4.230 -2.132 1.00 50.12 H new ATOM 0 HB3 ARG A 5 9.907 4.157 -1.961 1.00 50.12 H new ATOM 0 HG2 ARG A 5 9.911 1.908 -3.046 1.00 30.41 H new ATOM 0 HG3 ARG A 5 11.658 1.982 -3.167 1.00 30.41 H new ATOM 0 HD2 ARG A 5 10.237 2.306 -0.506 1.00 33.34 H new ATOM 0 HD3 ARG A 5 10.631 0.723 -1.147 1.00 33.34 H new ATOM 0 HE ARG A 5 13.025 2.176 -1.283 1.00 1.04 H new ATOM 0 HH11 ARG A 5 10.711 1.204 1.200 1.00 4.12 H new ATOM 0 HH12 ARG A 5 11.931 1.137 2.475 1.00 4.12 H new ATOM 0 HH21 ARG A 5 14.587 2.089 0.362 1.00 64.03 H new ATOM 0 HH22 ARG A 5 14.116 1.636 2.003 1.00 64.03 H new ATOM 113 N ARG A 6 10.715 2.415 -5.327 1.00 21.24 N ATOM 114 CA ARG A 6 11.307 1.494 -6.290 1.00 33.14 C ATOM 115 C ARG A 6 10.985 1.921 -7.719 1.00 32.13 C ATOM 116 O ARG A 6 11.884 2.196 -8.513 1.00 62.02 O ATOM 117 CB ARG A 6 10.800 0.071 -6.045 1.00 1.43 C ATOM 118 CG ARG A 6 10.461 -0.212 -4.591 1.00 33.44 C ATOM 119 CD ARG A 6 10.358 -1.706 -4.324 1.00 3.14 C ATOM 120 NE ARG A 6 9.617 -2.400 -5.373 1.00 61.02 N ATOM 121 CZ ARG A 6 9.664 -3.714 -5.560 1.00 22.42 C ATOM 122 NH1 ARG A 6 10.413 -4.473 -4.771 1.00 51.11 N ATOM 123 NH2 ARG A 6 8.961 -4.273 -6.537 1.00 11.42 N ATOM 0 H ARG A 6 9.827 2.102 -4.935 1.00 21.24 H new ATOM 0 HA ARG A 6 12.389 1.515 -6.158 1.00 33.14 H new ATOM 0 HB2 ARG A 6 9.914 -0.100 -6.656 1.00 1.43 H new ATOM 0 HB3 ARG A 6 11.558 -0.638 -6.377 1.00 1.43 H new ATOM 0 HG2 ARG A 6 11.226 0.222 -3.947 1.00 33.44 H new ATOM 0 HG3 ARG A 6 9.518 0.270 -4.336 1.00 33.44 H new ATOM 0 HD2 ARG A 6 11.359 -2.130 -4.246 1.00 3.14 H new ATOM 0 HD3 ARG A 6 9.867 -1.870 -3.365 1.00 3.14 H new ATOM 0 HE ARG A 6 9.031 -1.845 -5.997 1.00 61.02 H new ATOM 0 HH11 ARG A 6 10.955 -4.048 -4.019 1.00 51.11 H new ATOM 0 HH12 ARG A 6 10.447 -5.482 -4.917 1.00 51.11 H new ATOM 0 HH21 ARG A 6 8.383 -3.693 -7.146 1.00 11.42 H new ATOM 0 HH22 ARG A 6 8.998 -5.282 -6.679 1.00 11.42 H new ATOM 137 N PHE A 7 9.696 1.974 -8.039 1.00 21.40 N ATOM 138 CA PHE A 7 9.255 2.365 -9.373 1.00 2.54 C ATOM 139 C PHE A 7 8.107 3.367 -9.293 1.00 53.13 C ATOM 140 O PHE A 7 8.310 4.574 -9.428 1.00 30.25 O ATOM 141 CB PHE A 7 8.819 1.135 -10.171 1.00 4.01 C ATOM 142 CG PHE A 7 7.717 0.354 -9.515 1.00 13.43 C ATOM 143 CD1 PHE A 7 7.803 -0.003 -8.179 1.00 1.13 C ATOM 144 CD2 PHE A 7 6.594 -0.022 -10.234 1.00 15.45 C ATOM 145 CE1 PHE A 7 6.790 -0.722 -7.573 1.00 2.11 C ATOM 146 CE2 PHE A 7 5.577 -0.740 -9.633 1.00 21.42 C ATOM 147 CZ PHE A 7 5.675 -1.090 -8.300 1.00 63.04 C ATOM 0 H PHE A 7 8.939 1.751 -7.393 1.00 21.40 H new ATOM 0 HA PHE A 7 10.094 2.839 -9.882 1.00 2.54 H new ATOM 0 HB2 PHE A 7 8.489 1.452 -11.160 1.00 4.01 H new ATOM 0 HB3 PHE A 7 9.680 0.482 -10.316 1.00 4.01 H new ATOM 0 HD1 PHE A 7 8.671 0.284 -7.605 1.00 1.13 H new ATOM 0 HD2 PHE A 7 6.512 0.249 -11.276 1.00 15.45 H new ATOM 0 HE1 PHE A 7 6.870 -0.996 -6.531 1.00 2.11 H new ATOM 0 HE2 PHE A 7 4.707 -1.027 -10.205 1.00 21.42 H new ATOM 0 HZ PHE A 7 4.881 -1.650 -7.828 1.00 63.04 H new ATOM 157 N VAL A 8 6.899 2.857 -9.075 1.00 13.24 N ATOM 158 CA VAL A 8 5.717 3.706 -8.977 1.00 20.43 C ATOM 159 C VAL A 8 4.867 3.327 -7.769 1.00 3.12 C ATOM 160 O VAL A 8 3.758 3.831 -7.594 1.00 74.14 O ATOM 161 CB VAL A 8 4.853 3.613 -10.248 1.00 74.21 C ATOM 162 CG1 VAL A 8 5.538 2.753 -11.299 1.00 22.54 C ATOM 163 CG2 VAL A 8 3.473 3.064 -9.915 1.00 43.22 C ATOM 0 H VAL A 8 6.713 1.860 -8.963 1.00 13.24 H new ATOM 0 HA VAL A 8 6.071 4.730 -8.861 1.00 20.43 H new ATOM 0 HB VAL A 8 4.732 4.616 -10.657 1.00 74.21 H new ATOM 0 HG11 VAL A 8 4.912 2.699 -12.190 1.00 22.54 H new ATOM 0 HG12 VAL A 8 6.501 3.193 -11.558 1.00 22.54 H new ATOM 0 HG13 VAL A 8 5.693 1.749 -10.903 1.00 22.54 H new ATOM 0 HG21 VAL A 8 2.876 3.005 -10.825 1.00 43.22 H new ATOM 0 HG22 VAL A 8 3.572 2.069 -9.481 1.00 43.22 H new ATOM 0 HG23 VAL A 8 2.981 3.724 -9.200 1.00 43.22 H new ATOM 173 N VAL A 9 5.396 2.436 -6.936 1.00 1.10 N ATOM 174 CA VAL A 9 4.687 1.991 -5.742 1.00 61.54 C ATOM 175 C VAL A 9 4.041 3.165 -5.016 1.00 43.22 C ATOM 176 O VAL A 9 3.313 2.982 -4.042 1.00 73.41 O ATOM 177 CB VAL A 9 5.630 1.256 -4.771 1.00 1.21 C ATOM 178 CG1 VAL A 9 5.283 -0.223 -4.705 1.00 34.11 C ATOM 179 CG2 VAL A 9 7.080 1.454 -5.185 1.00 64.33 C ATOM 0 H VAL A 9 6.313 2.008 -7.066 1.00 1.10 H new ATOM 0 HA VAL A 9 3.910 1.302 -6.074 1.00 61.54 H new ATOM 0 HB VAL A 9 5.499 1.679 -3.775 1.00 1.21 H new ATOM 0 HG11 VAL A 9 5.960 -0.725 -4.014 1.00 34.11 H new ATOM 0 HG12 VAL A 9 4.257 -0.341 -4.357 1.00 34.11 H new ATOM 0 HG13 VAL A 9 5.383 -0.665 -5.696 1.00 34.11 H new ATOM 0 HG21 VAL A 9 7.732 0.928 -4.488 1.00 64.33 H new ATOM 0 HG22 VAL A 9 7.229 1.059 -6.190 1.00 64.33 H new ATOM 0 HG23 VAL A 9 7.320 2.517 -5.174 1.00 64.33 H new ATOM 189 N GLY A 10 4.314 4.374 -5.498 1.00 54.12 N ATOM 190 CA GLY A 10 3.751 5.562 -4.883 1.00 71.01 C ATOM 191 C GLY A 10 2.324 5.353 -4.416 1.00 70.34 C ATOM 192 O GLY A 10 1.860 6.026 -3.496 1.00 54.35 O ATOM 0 H GLY A 10 4.915 4.552 -6.303 1.00 54.12 H new ATOM 0 HA2 GLY A 10 4.369 5.855 -4.034 1.00 71.01 H new ATOM 0 HA3 GLY A 10 3.779 6.385 -5.597 1.00 71.01 H new ATOM 196 N ARG A 11 1.626 4.418 -5.053 1.00 20.21 N ATOM 197 CA ARG A 11 0.242 4.124 -4.699 1.00 65.04 C ATOM 198 C ARG A 11 0.054 2.633 -4.433 1.00 3.43 C ATOM 199 O ARG A 11 -1.039 2.189 -4.081 1.00 64.00 O ATOM 200 CB ARG A 11 -0.699 4.576 -5.817 1.00 61.24 C ATOM 201 CG ARG A 11 0.023 5.030 -7.075 1.00 43.13 C ATOM 202 CD ARG A 11 -0.883 4.960 -8.294 1.00 71.43 C ATOM 203 NE ARG A 11 -1.972 5.930 -8.223 1.00 73.23 N ATOM 204 CZ ARG A 11 -2.737 6.254 -9.260 1.00 65.03 C ATOM 205 NH1 ARG A 11 -2.532 5.688 -10.442 1.00 23.24 N ATOM 206 NH2 ARG A 11 -3.708 7.146 -9.117 1.00 34.12 N ATOM 0 H ARG A 11 1.996 3.851 -5.816 1.00 20.21 H new ATOM 0 HA ARG A 11 0.002 4.671 -3.787 1.00 65.04 H new ATOM 0 HB2 ARG A 11 -1.370 3.755 -6.070 1.00 61.24 H new ATOM 0 HB3 ARG A 11 -1.320 5.393 -5.450 1.00 61.24 H new ATOM 0 HG2 ARG A 11 0.378 6.052 -6.943 1.00 43.13 H new ATOM 0 HG3 ARG A 11 0.901 4.405 -7.237 1.00 43.13 H new ATOM 0 HD2 ARG A 11 -0.295 5.141 -9.194 1.00 71.43 H new ATOM 0 HD3 ARG A 11 -1.297 3.956 -8.380 1.00 71.43 H new ATOM 0 HE ARG A 11 -2.156 6.384 -7.328 1.00 73.23 H new ATOM 0 HH11 ARG A 11 -1.786 5.002 -10.557 1.00 23.24 H new ATOM 0 HH12 ARG A 11 -3.121 5.939 -11.236 1.00 23.24 H new ATOM 0 HH21 ARG A 11 -3.868 7.584 -8.210 1.00 34.12 H new ATOM 0 HH22 ARG A 11 -4.294 7.394 -9.914 1.00 34.12 H new