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+ 155:sc= -0.0646 (180deg=-0.688) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.991 -0.856 -0.468 1.00 14.15 N ATOM 2 CA ARG A 1 2.705 -0.662 -1.724 1.00 20.34 C ATOM 3 C ARG A 1 2.380 0.700 -2.330 1.00 32.33 C ATOM 4 O ARG A 1 2.273 0.839 -3.549 1.00 10.21 O ATOM 5 CB ARG A 1 2.348 -1.772 -2.714 1.00 53.24 C ATOM 6 CG ARG A 1 0.852 -1.984 -2.878 1.00 55.40 C ATOM 7 CD ARG A 1 0.407 -3.307 -2.275 1.00 11.22 C ATOM 8 NE ARG A 1 -0.950 -3.664 -2.678 1.00 55.34 N ATOM 9 CZ ARG A 1 -2.041 -3.114 -2.156 1.00 51.21 C ATOM 10 NH1 ARG A 1 -1.934 -2.186 -1.215 1.00 31.21 N ATOM 11 NH2 ARG A 1 -3.242 -3.491 -2.576 1.00 20.33 N ATOM 0 H1 ARG A 1 1.872 -1.874 -0.290 1.00 14.15 H new ATOM 0 H2 ARG A 1 2.534 -0.430 0.310 1.00 14.15 H new ATOM 0 H3 ARG A 1 1.057 -0.403 -0.526 1.00 14.15 H new ATOM 0 HA ARG A 1 3.774 -0.701 -1.515 1.00 20.34 H new ATOM 0 HB2 ARG A 1 2.781 -1.534 -3.685 1.00 53.24 H new ATOM 0 HB3 ARG A 1 2.804 -2.704 -2.381 1.00 53.24 H new ATOM 0 HG2 ARG A 1 0.313 -1.166 -2.400 1.00 55.40 H new ATOM 0 HG3 ARG A 1 0.594 -1.961 -3.937 1.00 55.40 H new ATOM 0 HD2 ARG A 1 1.095 -4.095 -2.582 1.00 11.22 H new ATOM 0 HD3 ARG A 1 0.458 -3.245 -1.188 1.00 11.22 H new ATOM 0 HE ARG A 1 -1.067 -4.375 -3.400 1.00 55.34 H new ATOM 0 HH11 ARG A 1 -1.013 -1.893 -0.890 1.00 31.21 H new ATOM 0 HH12 ARG A 1 -2.773 -1.765 -0.816 1.00 31.21 H new ATOM 0 HH21 ARG A 1 -3.328 -4.204 -3.300 1.00 20.33 H new ATOM 0 HH22 ARG A 1 -4.079 -3.068 -2.174 1.00 20.33 H new ATOM 25 N LEU A 2 2.223 1.701 -1.471 1.00 50.22 N ATOM 26 CA LEU A 2 1.909 3.053 -1.921 1.00 63.14 C ATOM 27 C LEU A 2 3.120 3.969 -1.778 1.00 42.31 C ATOM 28 O LEU A 2 3.025 5.057 -1.209 1.00 34.34 O ATOM 29 CB LEU A 2 0.732 3.617 -1.124 1.00 74.44 C ATOM 30 CG LEU A 2 0.956 3.780 0.379 1.00 35.34 C ATOM 31 CD1 LEU A 2 0.110 4.920 0.924 1.00 12.05 C ATOM 32 CD2 LEU A 2 0.639 2.482 1.109 1.00 2.54 C ATOM 0 H LEU A 2 2.308 1.602 -0.459 1.00 50.22 H new ATOM 0 HA LEU A 2 1.636 3.004 -2.975 1.00 63.14 H new ATOM 0 HB2 LEU A 2 0.471 4.590 -1.540 1.00 74.44 H new ATOM 0 HB3 LEU A 2 -0.128 2.965 -1.274 1.00 74.44 H new ATOM 0 HG LEU A 2 2.006 4.021 0.547 1.00 35.34 H new ATOM 0 HD11 LEU A 2 0.283 5.021 1.995 1.00 12.05 H new ATOM 0 HD12 LEU A 2 0.384 5.848 0.423 1.00 12.05 H new ATOM 0 HD13 LEU A 2 -0.944 4.709 0.745 1.00 12.05 H new ATOM 0 HD21 LEU A 2 0.804 2.616 2.178 1.00 2.54 H new ATOM 0 HD22 LEU A 2 -0.402 2.211 0.934 1.00 2.54 H new ATOM 0 HD23 LEU A 2 1.288 1.688 0.739 1.00 2.54 H new ATOM 44 N TYR A 3 4.258 3.524 -2.300 1.00 34.10 N ATOM 45 CA TYR A 3 5.488 4.304 -2.230 1.00 74.42 C ATOM 46 C TYR A 3 6.278 4.192 -3.530 1.00 60.13 C ATOM 47 O TYR A 3 6.708 3.105 -3.917 1.00 2.11 O ATOM 48 CB TYR A 3 6.348 3.834 -1.056 1.00 13.45 C ATOM 49 CG TYR A 3 6.543 2.336 -1.009 1.00 31.24 C ATOM 50 CD1 TYR A 3 7.468 1.710 -1.835 1.00 71.13 C ATOM 51 CD2 TYR A 3 5.802 1.546 -0.139 1.00 20.45 C ATOM 52 CE1 TYR A 3 7.649 0.341 -1.797 1.00 23.15 C ATOM 53 CE2 TYR A 3 5.978 0.176 -0.092 1.00 12.31 C ATOM 54 CZ TYR A 3 6.902 -0.421 -0.923 1.00 23.41 C ATOM 55 OH TYR A 3 7.079 -1.785 -0.880 1.00 63.44 O ATOM 0 H TYR A 3 4.354 2.627 -2.776 1.00 34.10 H new ATOM 0 HA TYR A 3 5.218 5.349 -2.079 1.00 74.42 H new ATOM 0 HB2 TYR A 3 7.323 4.317 -1.115 1.00 13.45 H new ATOM 0 HB3 TYR A 3 5.886 4.161 -0.124 1.00 13.45 H new ATOM 0 HD1 TYR A 3 8.056 2.304 -2.519 1.00 71.13 H new ATOM 0 HD2 TYR A 3 5.076 2.010 0.512 1.00 20.45 H new ATOM 0 HE1 TYR A 3 8.371 -0.130 -2.448 1.00 23.15 H new ATOM 0 HE2 TYR A 3 5.395 -0.423 0.592 1.00 12.31 H new ATOM 0 HH TYR A 3 6.477 -2.172 -0.211 1.00 63.44 H new ATOM 65 N ARG A 4 6.466 5.324 -4.200 1.00 54.41 N ATOM 66 CA ARG A 4 7.204 5.355 -5.457 1.00 55.22 C ATOM 67 C ARG A 4 8.700 5.187 -5.213 1.00 44.21 C ATOM 68 O ARG A 4 9.522 5.816 -5.880 1.00 64.43 O ATOM 69 CB ARG A 4 6.941 6.669 -6.195 1.00 54.04 C ATOM 70 CG ARG A 4 7.574 7.879 -5.529 1.00 13.41 C ATOM 71 CD ARG A 4 6.568 9.005 -5.347 1.00 14.12 C ATOM 72 NE ARG A 4 7.194 10.321 -5.449 1.00 34.40 N ATOM 73 CZ ARG A 4 6.513 11.461 -5.431 1.00 44.45 C ATOM 74 NH1 ARG A 4 5.193 11.448 -5.316 1.00 73.00 N ATOM 75 NH2 ARG A 4 7.155 12.619 -5.529 1.00 54.11 N ATOM 0 H ARG A 4 6.117 6.232 -3.893 1.00 54.41 H new ATOM 0 HA ARG A 4 6.858 4.525 -6.073 1.00 55.22 H new ATOM 0 HB2 ARG A 4 7.320 6.586 -7.214 1.00 54.04 H new ATOM 0 HB3 ARG A 4 5.865 6.826 -6.267 1.00 54.04 H new ATOM 0 HG2 ARG A 4 7.979 7.591 -4.559 1.00 13.41 H new ATOM 0 HG3 ARG A 4 8.411 8.231 -6.132 1.00 13.41 H new ATOM 0 HD2 ARG A 4 5.785 8.917 -6.100 1.00 14.12 H new ATOM 0 HD3 ARG A 4 6.087 8.907 -4.374 1.00 14.12 H new ATOM 0 HE ARG A 4 8.209 10.367 -5.539 1.00 34.40 H new ATOM 0 HH11 ARG A 4 4.696 10.560 -5.241 1.00 73.00 H new ATOM 0 HH12 ARG A 4 4.674 12.326 -5.303 1.00 73.00 H new ATOM 0 HH21 ARG A 4 8.171 12.633 -5.618 1.00 54.11 H new ATOM 0 HH22 ARG A 4 6.632 13.495 -5.515 1.00 54.11 H new ATOM 89 N ARG A 5 9.046 4.336 -4.253 1.00 3.22 N ATOM 90 CA ARG A 5 10.444 4.087 -3.920 1.00 15.05 C ATOM 91 C ARG A 5 11.150 3.349 -5.053 1.00 53.54 C ATOM 92 O ARG A 5 12.253 3.719 -5.456 1.00 11.44 O ATOM 93 CB ARG A 5 10.545 3.275 -2.627 1.00 72.53 C ATOM 94 CG ARG A 5 10.556 1.771 -2.852 1.00 52.43 C ATOM 95 CD ARG A 5 10.608 1.011 -1.536 1.00 53.42 C ATOM 96 NE ARG A 5 11.940 1.041 -0.939 1.00 42.21 N ATOM 97 CZ ARG A 5 12.341 1.973 -0.081 1.00 55.14 C ATOM 98 NH1 ARG A 5 11.515 2.946 0.278 1.00 1.51 N ATOM 99 NH2 ARG A 5 13.569 1.932 0.419 1.00 52.41 N ATOM 0 H ARG A 5 8.378 3.807 -3.692 1.00 3.22 H new ATOM 0 HA ARG A 5 10.934 5.050 -3.776 1.00 15.05 H new ATOM 0 HB2 ARG A 5 11.454 3.561 -2.098 1.00 72.53 H new ATOM 0 HB3 ARG A 5 9.706 3.531 -1.980 1.00 72.53 H new ATOM 0 HG2 ARG A 5 9.665 1.479 -3.407 1.00 52.43 H new ATOM 0 HG3 ARG A 5 11.416 1.500 -3.464 1.00 52.43 H new ATOM 0 HD2 ARG A 5 9.889 1.442 -0.840 1.00 53.42 H new ATOM 0 HD3 ARG A 5 10.309 -0.024 -1.703 1.00 53.42 H new ATOM 0 HE ARG A 5 12.599 0.306 -1.195 1.00 42.21 H new ATOM 0 HH11 ARG A 5 10.570 2.980 -0.105 1.00 1.51 H new ATOM 0 HH12 ARG A 5 11.824 3.661 0.937 1.00 1.51 H new ATOM 0 HH21 ARG A 5 14.207 1.184 0.145 1.00 52.41 H new ATOM 0 HH22 ARG A 5 13.876 2.648 1.078 1.00 52.41 H new ATOM 113 N ARG A 6 10.506 2.305 -5.564 1.00 24.53 N ATOM 114 CA ARG A 6 11.073 1.514 -6.650 1.00 4.14 C ATOM 115 C ARG A 6 10.810 2.176 -7.999 1.00 10.00 C ATOM 116 O ARG A 6 11.742 2.549 -8.712 1.00 31.11 O ATOM 117 CB ARG A 6 10.488 0.101 -6.640 1.00 32.21 C ATOM 118 CG ARG A 6 10.851 -0.701 -5.401 1.00 4.44 C ATOM 119 CD ARG A 6 12.315 -1.115 -5.415 1.00 14.35 C ATOM 120 NE ARG A 6 12.476 -2.560 -5.278 1.00 13.23 N ATOM 121 CZ ARG A 6 12.343 -3.208 -4.126 1.00 22.21 C ATOM 122 NH1 ARG A 6 12.049 -2.544 -3.017 1.00 54.52 N ATOM 123 NH2 ARG A 6 12.505 -4.524 -4.082 1.00 21.52 N ATOM 0 H ARG A 6 9.591 1.987 -5.244 1.00 24.53 H new ATOM 0 HA ARG A 6 12.151 1.454 -6.498 1.00 4.14 H new ATOM 0 HB2 ARG A 6 9.403 0.166 -6.715 1.00 32.21 H new ATOM 0 HB3 ARG A 6 10.837 -0.434 -7.523 1.00 32.21 H new ATOM 0 HG2 ARG A 6 10.648 -0.108 -4.510 1.00 4.44 H new ATOM 0 HG3 ARG A 6 10.221 -1.589 -5.343 1.00 4.44 H new ATOM 0 HD2 ARG A 6 12.776 -0.785 -6.346 1.00 14.35 H new ATOM 0 HD3 ARG A 6 12.842 -0.613 -4.603 1.00 14.35 H new ATOM 0 HE ARG A 6 12.703 -3.101 -6.112 1.00 13.23 H new ATOM 0 HH11 ARG A 6 11.924 -1.532 -3.046 1.00 54.52 H new ATOM 0 HH12 ARG A 6 11.948 -3.045 -2.134 1.00 54.52 H new ATOM 0 HH21 ARG A 6 12.732 -5.039 -4.933 1.00 21.52 H new ATOM 0 HH22 ARG A 6 12.403 -5.021 -3.197 1.00 21.52 H new ATOM 137 N PHE A 7 9.534 2.318 -8.343 1.00 44.25 N ATOM 138 CA PHE A 7 9.148 2.934 -9.608 1.00 30.32 C ATOM 139 C PHE A 7 8.004 3.922 -9.404 1.00 53.31 C ATOM 140 O PHE A 7 8.216 5.134 -9.359 1.00 12.22 O ATOM 141 CB PHE A 7 8.736 1.860 -10.617 1.00 52.00 C ATOM 142 CG PHE A 7 7.657 0.945 -10.112 1.00 53.30 C ATOM 143 CD1 PHE A 7 7.765 0.346 -8.868 1.00 33.43 C ATOM 144 CD2 PHE A 7 6.535 0.685 -10.882 1.00 74.20 C ATOM 145 CE1 PHE A 7 6.773 -0.496 -8.400 1.00 24.42 C ATOM 146 CE2 PHE A 7 5.540 -0.156 -10.419 1.00 50.23 C ATOM 147 CZ PHE A 7 5.660 -0.748 -9.177 1.00 61.13 C ATOM 0 H PHE A 7 8.750 2.015 -7.764 1.00 44.25 H new ATOM 0 HA PHE A 7 10.009 3.477 -9.997 1.00 30.32 H new ATOM 0 HB2 PHE A 7 8.392 2.344 -11.531 1.00 52.00 H new ATOM 0 HB3 PHE A 7 9.611 1.266 -10.881 1.00 52.00 H new ATOM 0 HD1 PHE A 7 8.634 0.539 -8.256 1.00 33.43 H new ATOM 0 HD2 PHE A 7 6.436 1.144 -11.855 1.00 74.20 H new ATOM 0 HE1 PHE A 7 6.869 -0.956 -7.428 1.00 24.42 H new ATOM 0 HE2 PHE A 7 4.670 -0.350 -11.028 1.00 50.23 H new ATOM 0 HZ PHE A 7 4.885 -1.407 -8.814 1.00 61.13 H new ATOM 157 N VAL A 8 6.789 3.396 -9.282 1.00 62.24 N ATOM 158 CA VAL A 8 5.610 4.230 -9.083 1.00 45.51 C ATOM 159 C VAL A 8 4.751 3.704 -7.939 1.00 63.11 C ATOM 160 O VAL A 8 3.653 4.203 -7.692 1.00 62.13 O ATOM 161 CB VAL A 8 4.754 4.307 -10.361 1.00 20.51 C ATOM 162 CG1 VAL A 8 5.458 3.615 -11.518 1.00 65.11 C ATOM 163 CG2 VAL A 8 3.382 3.696 -10.119 1.00 60.54 C ATOM 0 H VAL A 8 6.596 2.395 -9.318 1.00 62.24 H new ATOM 0 HA VAL A 8 5.968 5.229 -8.834 1.00 45.51 H new ATOM 0 HB VAL A 8 4.619 5.356 -10.625 1.00 20.51 H new ATOM 0 HG11 VAL A 8 4.838 3.680 -12.412 1.00 65.11 H new ATOM 0 HG12 VAL A 8 6.416 4.101 -11.704 1.00 65.11 H new ATOM 0 HG13 VAL A 8 5.626 2.567 -11.268 1.00 65.11 H new ATOM 0 HG21 VAL A 8 2.790 3.758 -11.032 1.00 60.54 H new ATOM 0 HG22 VAL A 8 3.495 2.651 -9.830 1.00 60.54 H new ATOM 0 HG23 VAL A 8 2.877 4.240 -9.321 1.00 60.54 H new ATOM 173 N VAL A 9 5.259 2.692 -7.242 1.00 52.03 N ATOM 174 CA VAL A 9 4.539 2.098 -6.122 1.00 73.13 C ATOM 175 C VAL A 9 3.927 3.172 -5.230 1.00 42.21 C ATOM 176 O VAL A 9 3.213 2.869 -4.276 1.00 32.34 O ATOM 177 CB VAL A 9 5.462 1.204 -5.272 1.00 54.34 C ATOM 178 CG1 VAL A 9 5.065 -0.258 -5.410 1.00 55.52 C ATOM 179 CG2 VAL A 9 6.915 1.410 -5.670 1.00 4.22 C ATOM 0 H VAL A 9 6.166 2.267 -7.433 1.00 52.03 H new ATOM 0 HA VAL A 9 3.743 1.486 -6.546 1.00 73.13 H new ATOM 0 HB VAL A 9 5.351 1.488 -4.225 1.00 54.34 H new ATOM 0 HG11 VAL A 9 5.728 -0.874 -4.803 1.00 55.52 H new ATOM 0 HG12 VAL A 9 4.037 -0.389 -5.072 1.00 55.52 H new ATOM 0 HG13 VAL A 9 5.145 -0.560 -6.454 1.00 55.52 H new ATOM 0 HG21 VAL A 9 7.553 0.771 -5.060 1.00 4.22 H new ATOM 0 HG22 VAL A 9 7.044 1.154 -6.722 1.00 4.22 H new ATOM 0 HG23 VAL A 9 7.191 2.453 -5.514 1.00 4.22 H new ATOM 189 N GLY A 10 4.213 4.431 -5.548 1.00 52.32 N ATOM 190 CA GLY A 10 3.683 5.533 -4.766 1.00 33.41 C ATOM 191 C GLY A 10 2.254 5.292 -4.320 1.00 1.03 C ATOM 192 O GLY A 10 1.810 5.843 -3.312 1.00 42.24 O ATOM 0 H GLY A 10 4.802 4.707 -6.333 1.00 52.32 H new ATOM 0 HA2 GLY A 10 4.313 5.689 -3.890 1.00 33.41 H new ATOM 0 HA3 GLY A 10 3.727 6.448 -5.357 1.00 33.41 H new ATOM 196 N ARG A 11 1.532 4.468 -5.072 1.00 12.12 N ATOM 197 CA ARG A 11 0.144 4.158 -4.750 1.00 1.33 C ATOM 198 C ARG A 11 -0.075 2.650 -4.683 1.00 61.42 C ATOM 199 O ARG A 11 -0.130 1.975 -5.711 1.00 73.24 O ATOM 200 CB ARG A 11 -0.793 4.775 -5.790 1.00 11.14 C ATOM 201 CG ARG A 11 -0.174 4.896 -7.172 1.00 65.33 C ATOM 202 CD ARG A 11 -0.863 5.969 -8.000 1.00 3.42 C ATOM 203 NE ARG A 11 -2.070 5.468 -8.651 1.00 11.13 N ATOM 204 CZ ARG A 11 -2.922 6.241 -9.316 1.00 4.05 C ATOM 205 NH1 ARG A 11 -2.699 7.544 -9.417 1.00 43.12 N ATOM 206 NH2 ARG A 11 -3.998 5.711 -9.881 1.00 35.30 N ATOM 0 H ARG A 11 1.885 4.003 -5.908 1.00 12.12 H new ATOM 0 HA ARG A 11 -0.080 4.584 -3.772 1.00 1.33 H new ATOM 0 HB2 ARG A 11 -1.696 4.169 -5.858 1.00 11.14 H new ATOM 0 HB3 ARG A 11 -1.098 5.765 -5.450 1.00 11.14 H new ATOM 0 HG2 ARG A 11 0.886 5.133 -7.078 1.00 65.33 H new ATOM 0 HG3 ARG A 11 -0.242 3.938 -7.687 1.00 65.33 H new ATOM 0 HD2 ARG A 11 -1.120 6.812 -7.359 1.00 3.42 H new ATOM 0 HD3 ARG A 11 -0.172 6.343 -8.756 1.00 3.42 H new ATOM 0 HE ARG A 11 -2.270 4.470 -8.592 1.00 11.13 H new ATOM 0 HH11 ARG A 11 -1.872 7.955 -8.984 1.00 43.12 H new ATOM 0 HH12 ARG A 11 -3.354 8.135 -9.928 1.00 43.12 H new ATOM 0 HH21 ARG A 11 -4.172 4.709 -9.805 1.00 35.30 H new ATOM 0 HH22 ARG A 11 -4.651 6.305 -10.391 1.00 35.30 H new TER 220 ARG A 11