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= -0.135 (180deg=-0.618) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.000 -0.556 0.033 1.00 22.11 N ATOM 2 CA ARG A 1 2.702 -0.390 -1.234 1.00 11.31 C ATOM 3 C ARG A 1 2.287 0.909 -1.919 1.00 14.01 C ATOM 4 O ARG A 1 2.147 0.961 -3.142 1.00 14.44 O ATOM 5 CB ARG A 1 2.422 -1.578 -2.156 1.00 52.53 C ATOM 6 CG ARG A 1 0.942 -1.881 -2.326 1.00 42.14 C ATOM 7 CD ARG A 1 0.722 -3.120 -3.180 1.00 21.11 C ATOM 8 NE ARG A 1 -0.693 -3.461 -3.295 1.00 32.33 N ATOM 9 CZ ARG A 1 -1.133 -4.651 -3.689 1.00 63.21 C ATOM 10 NH1 ARG A 1 -0.271 -5.609 -4.004 1.00 53.42 N ATOM 11 NH2 ARG A 1 -2.436 -4.885 -3.768 1.00 74.53 N ATOM 0 H1 ARG A 1 2.124 -1.531 0.373 1.00 22.11 H new ATOM 0 H2 ARG A 1 2.388 0.107 0.734 1.00 22.11 H new ATOM 0 H3 ARG A 1 0.987 -0.363 -0.103 1.00 22.11 H new ATOM 0 HA ARG A 1 3.771 -0.345 -1.026 1.00 11.31 H new ATOM 0 HB2 ARG A 1 2.858 -1.378 -3.135 1.00 52.53 H new ATOM 0 HB3 ARG A 1 2.922 -2.461 -1.759 1.00 52.53 H new ATOM 0 HG2 ARG A 1 0.484 -2.026 -1.347 1.00 42.14 H new ATOM 0 HG3 ARG A 1 0.445 -1.027 -2.787 1.00 42.14 H new ATOM 0 HD2 ARG A 1 1.137 -2.953 -4.174 1.00 21.11 H new ATOM 0 HD3 ARG A 1 1.263 -3.960 -2.746 1.00 21.11 H new ATOM 0 HE ARG A 1 -1.382 -2.746 -3.060 1.00 32.33 H new ATOM 0 HH11 ARG A 1 0.732 -5.433 -3.944 1.00 53.42 H new ATOM 0 HH12 ARG A 1 -0.611 -6.522 -4.306 1.00 53.42 H new ATOM 0 HH21 ARG A 1 -3.102 -4.151 -3.526 1.00 74.53 H new ATOM 0 HH22 ARG A 1 -2.773 -5.799 -4.071 1.00 74.53 H new ATOM 25 N LEU A 2 2.091 1.955 -1.124 1.00 34.35 N ATOM 26 CA LEU A 2 1.691 3.254 -1.653 1.00 14.14 C ATOM 27 C LEU A 2 2.849 4.245 -1.597 1.00 21.31 C ATOM 28 O LEU A 2 2.701 5.362 -1.101 1.00 32.34 O ATOM 29 CB LEU A 2 0.498 3.802 -0.866 1.00 61.35 C ATOM 30 CG LEU A 2 0.743 4.080 0.617 1.00 32.10 C ATOM 31 CD1 LEU A 2 -0.157 5.204 1.105 1.00 54.31 C ATOM 32 CD2 LEU A 2 0.519 2.820 1.440 1.00 73.40 C ATOM 0 H LEU A 2 2.203 1.929 -0.110 1.00 34.35 H new ATOM 0 HA LEU A 2 1.401 3.120 -2.695 1.00 14.14 H new ATOM 0 HB2 LEU A 2 0.170 4.728 -1.339 1.00 61.35 H new ATOM 0 HB3 LEU A 2 -0.325 3.092 -0.951 1.00 61.35 H new ATOM 0 HG LEU A 2 1.780 4.392 0.742 1.00 32.10 H new ATOM 0 HD11 LEU A 2 0.031 5.388 2.163 1.00 54.31 H new ATOM 0 HD12 LEU A 2 0.052 6.110 0.536 1.00 54.31 H new ATOM 0 HD13 LEU A 2 -1.200 4.921 0.966 1.00 54.31 H new ATOM 0 HD21 LEU A 2 0.698 3.037 2.493 1.00 73.40 H new ATOM 0 HD22 LEU A 2 -0.508 2.478 1.309 1.00 73.40 H new ATOM 0 HD23 LEU A 2 1.206 2.042 1.108 1.00 73.40 H new ATOM 44 N TYR A 3 4.001 3.829 -2.111 1.00 22.11 N ATOM 45 CA TYR A 3 5.185 4.680 -2.120 1.00 25.54 C ATOM 46 C TYR A 3 5.958 4.525 -3.426 1.00 54.04 C ATOM 47 O TYR A 3 6.444 3.441 -3.748 1.00 43.03 O ATOM 48 CB TYR A 3 6.092 4.340 -0.935 1.00 60.54 C ATOM 49 CG TYR A 3 6.376 2.861 -0.795 1.00 51.10 C ATOM 50 CD1 TYR A 3 7.319 2.235 -1.600 1.00 44.10 C ATOM 51 CD2 TYR A 3 5.701 2.090 0.144 1.00 51.33 C ATOM 52 CE1 TYR A 3 7.581 0.884 -1.476 1.00 3.44 C ATOM 53 CE2 TYR A 3 5.957 0.739 0.276 1.00 3.32 C ATOM 54 CZ TYR A 3 6.898 0.141 -0.536 1.00 71.11 C ATOM 55 OH TYR A 3 7.157 -1.204 -0.408 1.00 71.50 O ATOM 0 H TYR A 3 4.140 2.908 -2.527 1.00 22.11 H new ATOM 0 HA TYR A 3 4.857 5.716 -2.034 1.00 25.54 H new ATOM 0 HB2 TYR A 3 7.036 4.874 -1.046 1.00 60.54 H new ATOM 0 HB3 TYR A 3 5.627 4.701 -0.017 1.00 60.54 H new ATOM 0 HD1 TYR A 3 7.857 2.814 -2.336 1.00 44.10 H new ATOM 0 HD2 TYR A 3 4.964 2.555 0.781 1.00 51.33 H new ATOM 0 HE1 TYR A 3 8.316 0.413 -2.111 1.00 3.44 H new ATOM 0 HE2 TYR A 3 5.423 0.154 1.011 1.00 3.32 H new ATOM 0 HH TYR A 3 6.593 -1.580 0.299 1.00 71.50 H new ATOM 65 N ARG A 4 6.066 5.618 -4.175 1.00 34.12 N ATOM 66 CA ARG A 4 6.778 5.605 -5.447 1.00 54.30 C ATOM 67 C ARG A 4 8.286 5.546 -5.225 1.00 42.52 C ATOM 68 O ARG A 4 9.055 6.183 -5.946 1.00 72.11 O ATOM 69 CB ARG A 4 6.420 6.846 -6.268 1.00 61.51 C ATOM 70 CG ARG A 4 6.700 8.154 -5.548 1.00 3.41 C ATOM 71 CD ARG A 4 7.936 8.843 -6.105 1.00 3.21 C ATOM 72 NE ARG A 4 7.613 10.118 -6.739 1.00 43.50 N ATOM 73 CZ ARG A 4 8.529 10.955 -7.214 1.00 53.55 C ATOM 74 NH1 ARG A 4 9.817 10.653 -7.128 1.00 53.23 N ATOM 75 NH2 ARG A 4 8.156 12.098 -7.778 1.00 61.51 N ATOM 0 H ARG A 4 5.670 6.523 -3.923 1.00 34.12 H new ATOM 0 HA ARG A 4 6.474 4.714 -5.996 1.00 54.30 H new ATOM 0 HB2 ARG A 4 6.982 6.828 -7.202 1.00 61.51 H new ATOM 0 HB3 ARG A 4 5.363 6.805 -6.531 1.00 61.51 H new ATOM 0 HG2 ARG A 4 5.839 8.815 -5.645 1.00 3.41 H new ATOM 0 HG3 ARG A 4 6.837 7.963 -4.484 1.00 3.41 H new ATOM 0 HD2 ARG A 4 8.652 9.010 -5.300 1.00 3.21 H new ATOM 0 HD3 ARG A 4 8.419 8.189 -6.831 1.00 3.21 H new ATOM 0 HE ARG A 4 6.631 10.380 -6.822 1.00 43.50 H new ATOM 0 HH11 ARG A 4 10.107 9.776 -6.696 1.00 53.23 H new ATOM 0 HH12 ARG A 4 10.518 11.298 -7.494 1.00 53.23 H new ATOM 0 HH21 ARG A 4 7.166 12.334 -7.847 1.00 61.51 H new ATOM 0 HH22 ARG A 4 8.860 12.740 -8.143 1.00 61.51 H new ATOM 89 N ARG A 5 8.702 4.779 -4.223 1.00 42.10 N ATOM 90 CA ARG A 5 10.118 4.639 -3.905 1.00 61.42 C ATOM 91 C ARG A 5 10.847 3.865 -5.000 1.00 50.32 C ATOM 92 O ARG A 5 11.918 4.271 -5.453 1.00 14.12 O ATOM 93 CB ARG A 5 10.293 3.928 -2.562 1.00 10.34 C ATOM 94 CG ARG A 5 10.402 2.417 -2.681 1.00 54.02 C ATOM 95 CD ARG A 5 10.567 1.761 -1.319 1.00 74.24 C ATOM 96 NE ARG A 5 10.630 0.305 -1.417 1.00 41.13 N ATOM 97 CZ ARG A 5 10.999 -0.484 -0.414 1.00 42.42 C ATOM 98 NH1 ARG A 5 11.335 0.041 0.756 1.00 25.53 N ATOM 99 NH2 ARG A 5 11.032 -1.800 -0.581 1.00 12.44 N ATOM 0 H ARG A 5 8.079 4.245 -3.617 1.00 42.10 H new ATOM 0 HA ARG A 5 10.550 5.637 -3.839 1.00 61.42 H new ATOM 0 HB2 ARG A 5 11.188 4.311 -2.072 1.00 10.34 H new ATOM 0 HB3 ARG A 5 9.448 4.173 -1.918 1.00 10.34 H new ATOM 0 HG2 ARG A 5 9.510 2.024 -3.170 1.00 54.02 H new ATOM 0 HG3 ARG A 5 11.251 2.161 -3.314 1.00 54.02 H new ATOM 0 HD2 ARG A 5 11.476 2.132 -0.846 1.00 74.24 H new ATOM 0 HD3 ARG A 5 9.734 2.045 -0.676 1.00 74.24 H new ATOM 0 HE ARG A 5 10.377 -0.130 -2.304 1.00 41.13 H new ATOM 0 HH11 ARG A 5 11.310 1.052 0.887 1.00 25.53 H new ATOM 0 HH12 ARG A 5 11.618 -0.566 1.525 1.00 25.53 H new ATOM 0 HH21 ARG A 5 10.774 -2.207 -1.480 1.00 12.44 H new ATOM 0 HH22 ARG A 5 11.315 -2.405 0.190 1.00 12.44 H new ATOM 113 N ARG A 6 10.260 2.750 -5.421 1.00 32.45 N ATOM 114 CA ARG A 6 10.854 1.919 -6.461 1.00 30.32 C ATOM 115 C ARG A 6 10.529 2.468 -7.847 1.00 23.11 C ATOM 116 O ARG A 6 11.426 2.836 -8.606 1.00 10.31 O ATOM 117 CB ARG A 6 10.353 0.478 -6.341 1.00 12.30 C ATOM 118 CG ARG A 6 10.780 -0.210 -5.055 1.00 34.02 C ATOM 119 CD ARG A 6 12.260 -0.558 -5.074 1.00 32.12 C ATOM 120 NE ARG A 6 12.559 -1.721 -4.243 1.00 63.42 N ATOM 121 CZ ARG A 6 13.775 -2.010 -3.793 1.00 44.42 C ATOM 122 NH1 ARG A 6 14.800 -1.223 -4.092 1.00 0.12 N ATOM 123 NH2 ARG A 6 13.968 -3.086 -3.042 1.00 63.42 N ATOM 0 H ARG A 6 9.373 2.401 -5.058 1.00 32.45 H new ATOM 0 HA ARG A 6 11.936 1.932 -6.328 1.00 30.32 H new ATOM 0 HB2 ARG A 6 9.265 0.475 -6.401 1.00 12.30 H new ATOM 0 HB3 ARG A 6 10.721 -0.098 -7.190 1.00 12.30 H new ATOM 0 HG2 ARG A 6 10.569 0.440 -4.206 1.00 34.02 H new ATOM 0 HG3 ARG A 6 10.193 -1.118 -4.915 1.00 34.02 H new ATOM 0 HD2 ARG A 6 12.573 -0.755 -6.099 1.00 32.12 H new ATOM 0 HD3 ARG A 6 12.838 0.297 -4.723 1.00 32.12 H new ATOM 0 HE ARG A 6 11.792 -2.346 -3.994 1.00 63.42 H new ATOM 0 HH11 ARG A 6 14.655 -0.394 -4.668 1.00 0.12 H new ATOM 0 HH12 ARG A 6 15.733 -1.447 -3.745 1.00 0.12 H new ATOM 0 HH21 ARG A 6 13.182 -3.693 -2.809 1.00 63.42 H new ATOM 0 HH22 ARG A 6 14.902 -3.306 -2.697 1.00 63.42 H new ATOM 137 N PHE A 7 9.241 2.519 -8.171 1.00 4.24 N ATOM 138 CA PHE A 7 8.798 3.022 -9.466 1.00 21.23 C ATOM 139 C PHE A 7 7.603 3.957 -9.306 1.00 44.51 C ATOM 140 O PHE A 7 7.747 5.179 -9.352 1.00 53.34 O ATOM 141 CB PHE A 7 8.430 1.859 -10.389 1.00 34.40 C ATOM 142 CG PHE A 7 7.413 0.924 -9.799 1.00 23.55 C ATOM 143 CD1 PHE A 7 7.578 0.419 -8.519 1.00 31.14 C ATOM 144 CD2 PHE A 7 6.293 0.549 -10.523 1.00 41.51 C ATOM 145 CE1 PHE A 7 6.645 -0.442 -7.973 1.00 74.44 C ATOM 146 CE2 PHE A 7 5.356 -0.311 -9.983 1.00 21.21 C ATOM 147 CZ PHE A 7 5.532 -0.807 -8.706 1.00 13.11 C ATOM 0 H PHE A 7 8.486 2.218 -7.555 1.00 4.24 H new ATOM 0 HA PHE A 7 9.620 3.584 -9.910 1.00 21.23 H new ATOM 0 HB2 PHE A 7 8.044 2.258 -11.327 1.00 34.40 H new ATOM 0 HB3 PHE A 7 9.332 1.297 -10.629 1.00 34.40 H new ATOM 0 HD1 PHE A 7 8.446 0.702 -7.941 1.00 31.14 H new ATOM 0 HD2 PHE A 7 6.150 0.934 -11.522 1.00 41.51 H new ATOM 0 HE1 PHE A 7 6.786 -0.829 -6.975 1.00 74.44 H new ATOM 0 HE2 PHE A 7 4.487 -0.595 -10.559 1.00 21.21 H new ATOM 0 HZ PHE A 7 4.801 -1.479 -8.281 1.00 13.11 H new ATOM 157 N VAL A 8 6.424 3.374 -9.118 1.00 54.43 N ATOM 158 CA VAL A 8 5.203 4.154 -8.951 1.00 42.42 C ATOM 159 C VAL A 8 4.393 3.659 -7.758 1.00 62.15 C ATOM 160 O VAL A 8 3.273 4.111 -7.524 1.00 54.51 O ATOM 161 CB VAL A 8 4.324 4.098 -10.214 1.00 74.13 C ATOM 162 CG1 VAL A 8 5.046 3.368 -11.336 1.00 61.21 C ATOM 163 CG2 VAL A 8 2.991 3.432 -9.906 1.00 11.44 C ATOM 0 H VAL A 8 6.288 2.364 -9.077 1.00 54.43 H new ATOM 0 HA VAL A 8 5.508 5.186 -8.776 1.00 42.42 H new ATOM 0 HB VAL A 8 4.128 5.118 -10.544 1.00 74.13 H new ATOM 0 HG11 VAL A 8 4.409 3.339 -12.220 1.00 61.21 H new ATOM 0 HG12 VAL A 8 5.972 3.891 -11.573 1.00 61.21 H new ATOM 0 HG13 VAL A 8 5.275 2.350 -11.020 1.00 61.21 H new ATOM 0 HG21 VAL A 8 2.382 3.401 -10.810 1.00 11.44 H new ATOM 0 HG22 VAL A 8 3.165 2.416 -9.551 1.00 11.44 H new ATOM 0 HG23 VAL A 8 2.469 4.001 -9.137 1.00 11.44 H new ATOM 173 N VAL A 9 4.968 2.726 -7.006 1.00 62.12 N ATOM 174 CA VAL A 9 4.301 2.169 -5.836 1.00 13.24 C ATOM 175 C VAL A 9 3.642 3.265 -5.005 1.00 40.24 C ATOM 176 O VAL A 9 2.961 2.987 -4.019 1.00 41.13 O ATOM 177 CB VAL A 9 5.286 1.389 -4.946 1.00 22.42 C ATOM 178 CG1 VAL A 9 4.972 -0.099 -4.978 1.00 35.21 C ATOM 179 CG2 VAL A 9 6.720 1.648 -5.384 1.00 14.41 C ATOM 0 H VAL A 9 5.895 2.340 -7.187 1.00 62.12 H new ATOM 0 HA VAL A 9 3.536 1.486 -6.204 1.00 13.24 H new ATOM 0 HB VAL A 9 5.175 1.738 -3.919 1.00 22.42 H new ATOM 0 HG11 VAL A 9 5.679 -0.634 -4.343 1.00 35.21 H new ATOM 0 HG12 VAL A 9 3.959 -0.265 -4.613 1.00 35.21 H new ATOM 0 HG13 VAL A 9 5.054 -0.466 -6.001 1.00 35.21 H new ATOM 0 HG21 VAL A 9 7.403 1.089 -4.744 1.00 14.41 H new ATOM 0 HG22 VAL A 9 6.848 1.328 -6.418 1.00 14.41 H new ATOM 0 HG23 VAL A 9 6.938 2.713 -5.304 1.00 14.41 H new ATOM 189 N GLY A 10 3.850 4.514 -5.412 1.00 75.04 N ATOM 190 CA GLY A 10 3.269 5.634 -4.695 1.00 52.02 C ATOM 191 C GLY A 10 1.865 5.343 -4.204 1.00 31.44 C ATOM 192 O GLY A 10 1.407 5.934 -3.226 1.00 1.31 O ATOM 0 H GLY A 10 4.410 4.770 -6.225 1.00 75.04 H new ATOM 0 HA2 GLY A 10 3.903 5.885 -3.845 1.00 52.02 H new ATOM 0 HA3 GLY A 10 3.249 6.507 -5.347 1.00 52.02 H new ATOM 196 N ARG A 11 1.179 4.430 -4.884 1.00 21.55 N ATOM 197 CA ARG A 11 -0.182 4.063 -4.512 1.00 11.12 C ATOM 198 C ARG A 11 -0.314 2.551 -4.351 1.00 44.41 C ATOM 199 O ARG A 11 -1.392 2.041 -4.046 1.00 3.31 O ATOM 200 CB ARG A 11 -1.173 4.563 -5.565 1.00 31.13 C ATOM 201 CG ARG A 11 -0.507 5.127 -6.809 1.00 62.20 C ATOM 202 CD ARG A 11 -1.446 5.100 -8.005 1.00 21.43 C ATOM 203 NE ARG A 11 -1.607 6.422 -8.604 1.00 75.50 N ATOM 204 CZ ARG A 11 -2.596 6.737 -9.433 1.00 71.45 C ATOM 205 NH1 ARG A 11 -3.506 5.830 -9.760 1.00 35.42 N ATOM 206 NH2 ARG A 11 -2.676 7.961 -9.938 1.00 3.30 N ATOM 0 H ARG A 11 1.544 3.931 -5.695 1.00 21.55 H new ATOM 0 HA ARG A 11 -0.410 4.533 -3.555 1.00 11.12 H new ATOM 0 HB2 ARG A 11 -1.828 3.741 -5.855 1.00 31.13 H new ATOM 0 HB3 ARG A 11 -1.805 5.332 -5.121 1.00 31.13 H new ATOM 0 HG2 ARG A 11 -0.187 6.152 -6.619 1.00 62.20 H new ATOM 0 HG3 ARG A 11 0.390 4.550 -7.036 1.00 62.20 H new ATOM 0 HD2 ARG A 11 -1.060 4.408 -8.753 1.00 21.43 H new ATOM 0 HD3 ARG A 11 -2.420 4.722 -7.693 1.00 21.43 H new ATOM 0 HE ARG A 11 -0.923 7.143 -8.373 1.00 75.50 H new ATOM 0 HH11 ARG A 11 -3.448 4.887 -9.375 1.00 35.42 H new ATOM 0 HH12 ARG A 11 -4.264 6.075 -10.397 1.00 35.42 H new ATOM 0 HH21 ARG A 11 -1.978 8.662 -9.690 1.00 3.30 H new ATOM 0 HH22 ARG A 11 -3.436 8.201 -10.574 1.00 3.30 H new TER 220 ARG A 11