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+ 165:sc=-0.00928 (180deg=-0.242) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.011 -0.176 0.205 1.00 32.40 N ATOM 2 CA ARG A 1 2.745 -0.128 -1.053 1.00 64.14 C ATOM 3 C ARG A 1 2.397 1.133 -1.838 1.00 50.22 C ATOM 4 O ARG A 1 2.296 1.106 -3.066 1.00 32.45 O ATOM 5 CB ARG A 1 2.438 -1.367 -1.896 1.00 33.30 C ATOM 6 CG ARG A 1 0.983 -1.466 -2.326 1.00 42.41 C ATOM 7 CD ARG A 1 0.851 -1.500 -3.841 1.00 2.44 C ATOM 8 NE ARG A 1 -0.332 -2.240 -4.270 1.00 62.44 N ATOM 9 CZ ARG A 1 -0.505 -2.697 -5.506 1.00 5.41 C ATOM 10 NH1 ARG A 1 0.425 -2.489 -6.429 1.00 33.23 N ATOM 11 NH2 ARG A 1 -1.608 -3.362 -5.820 1.00 75.24 N ATOM 0 H1 ARG A 1 2.060 -1.137 0.599 1.00 32.40 H new ATOM 0 H2 ARG A 1 2.431 0.496 0.878 1.00 32.40 H new ATOM 0 H3 ARG A 1 1.017 0.079 0.037 1.00 32.40 H new ATOM 0 HA ARG A 1 3.810 -0.109 -0.822 1.00 64.14 H new ATOM 0 HB2 ARG A 1 3.071 -1.358 -2.784 1.00 33.30 H new ATOM 0 HB3 ARG A 1 2.701 -2.258 -1.326 1.00 33.30 H new ATOM 0 HG2 ARG A 1 0.537 -2.365 -1.901 1.00 42.41 H new ATOM 0 HG3 ARG A 1 0.427 -0.616 -1.930 1.00 42.41 H new ATOM 0 HD2 ARG A 1 0.799 -0.481 -4.223 1.00 2.44 H new ATOM 0 HD3 ARG A 1 1.741 -1.958 -4.272 1.00 2.44 H new ATOM 0 HE ARG A 1 -1.066 -2.416 -3.584 1.00 62.44 H new ATOM 0 HH11 ARG A 1 1.275 -1.978 -6.191 1.00 33.23 H new ATOM 0 HH12 ARG A 1 0.290 -2.841 -7.377 1.00 33.23 H new ATOM 0 HH21 ARG A 1 -2.325 -3.523 -5.113 1.00 75.24 H new ATOM 0 HH22 ARG A 1 -1.740 -3.712 -6.769 1.00 75.24 H new ATOM 25 N LEU A 2 2.214 2.237 -1.123 1.00 0.34 N ATOM 26 CA LEU A 2 1.876 3.510 -1.751 1.00 63.55 C ATOM 27 C LEU A 2 3.064 4.466 -1.719 1.00 24.54 C ATOM 28 O LEU A 2 2.938 5.615 -1.296 1.00 32.14 O ATOM 29 CB LEU A 2 0.676 4.146 -1.049 1.00 33.54 C ATOM 30 CG LEU A 2 0.605 3.952 0.466 1.00 32.45 C ATOM 31 CD1 LEU A 2 1.884 4.440 1.128 1.00 65.44 C ATOM 32 CD2 LEU A 2 -0.604 4.676 1.041 1.00 71.31 C ATOM 0 H LEU A 2 2.294 2.277 -0.107 1.00 0.34 H new ATOM 0 HA LEU A 2 1.618 3.315 -2.792 1.00 63.55 H new ATOM 0 HB2 LEU A 2 0.683 5.216 -1.258 1.00 33.54 H new ATOM 0 HB3 LEU A 2 -0.235 3.741 -1.490 1.00 33.54 H new ATOM 0 HG LEU A 2 0.498 2.887 0.671 1.00 32.45 H new ATOM 0 HD11 LEU A 2 1.814 4.294 2.206 1.00 65.44 H new ATOM 0 HD12 LEU A 2 2.733 3.877 0.739 1.00 65.44 H new ATOM 0 HD13 LEU A 2 2.023 5.500 0.914 1.00 65.44 H new ATOM 0 HD21 LEU A 2 -0.638 4.527 2.120 1.00 71.31 H new ATOM 0 HD22 LEU A 2 -0.527 5.741 0.824 1.00 71.31 H new ATOM 0 HD23 LEU A 2 -1.514 4.279 0.591 1.00 71.31 H new ATOM 44 N TYR A 3 4.217 3.984 -2.170 1.00 22.24 N ATOM 45 CA TYR A 3 5.428 4.795 -2.192 1.00 3.33 C ATOM 46 C TYR A 3 6.220 4.557 -3.474 1.00 24.13 C ATOM 47 O TYR A 3 6.711 3.455 -3.717 1.00 63.43 O ATOM 48 CB TYR A 3 6.300 4.481 -0.975 1.00 10.54 C ATOM 49 CG TYR A 3 6.619 3.011 -0.821 1.00 13.51 C ATOM 50 CD1 TYR A 3 7.633 2.419 -1.562 1.00 61.15 C ATOM 51 CD2 TYR A 3 5.906 2.215 0.067 1.00 14.31 C ATOM 52 CE1 TYR A 3 7.927 1.076 -1.426 1.00 0.13 C ATOM 53 CE2 TYR A 3 6.194 0.872 0.212 1.00 74.25 C ATOM 54 CZ TYR A 3 7.205 0.307 -0.537 1.00 73.14 C ATOM 55 OH TYR A 3 7.495 -1.031 -0.397 1.00 44.22 O ATOM 0 H TYR A 3 4.338 3.036 -2.525 1.00 22.24 H new ATOM 0 HA TYR A 3 5.133 5.844 -2.158 1.00 3.33 H new ATOM 0 HB2 TYR A 3 7.232 5.040 -1.053 1.00 10.54 H new ATOM 0 HB3 TYR A 3 5.793 4.830 -0.076 1.00 10.54 H new ATOM 0 HD1 TYR A 3 8.202 3.019 -2.257 1.00 61.15 H new ATOM 0 HD2 TYR A 3 5.113 2.654 0.654 1.00 14.31 H new ATOM 0 HE1 TYR A 3 8.717 0.631 -2.012 1.00 0.13 H new ATOM 0 HE2 TYR A 3 5.631 0.268 0.908 1.00 74.25 H new ATOM 0 HH TYR A 3 6.896 -1.428 0.269 1.00 44.22 H new ATOM 65 N ARG A 4 6.341 5.599 -4.289 1.00 52.24 N ATOM 66 CA ARG A 4 7.072 5.505 -5.547 1.00 24.41 C ATOM 67 C ARG A 4 8.578 5.495 -5.300 1.00 62.44 C ATOM 68 O ARG A 4 9.337 6.161 -6.005 1.00 30.41 O ATOM 69 CB ARG A 4 6.703 6.671 -6.465 1.00 60.14 C ATOM 70 CG ARG A 4 7.167 8.023 -5.949 1.00 53.21 C ATOM 71 CD ARG A 4 6.102 9.091 -6.149 1.00 62.31 C ATOM 72 NE ARG A 4 6.686 10.407 -6.390 1.00 40.44 N ATOM 73 CZ ARG A 4 7.209 11.166 -5.434 1.00 14.25 C ATOM 74 NH1 ARG A 4 7.220 10.741 -4.178 1.00 25.32 N ATOM 75 NH2 ARG A 4 7.721 12.353 -5.732 1.00 2.10 N ATOM 0 H ARG A 4 5.942 6.519 -4.101 1.00 52.24 H new ATOM 0 HA ARG A 4 6.793 4.569 -6.031 1.00 24.41 H new ATOM 0 HB2 ARG A 4 7.138 6.499 -7.450 1.00 60.14 H new ATOM 0 HB3 ARG A 4 5.621 6.693 -6.594 1.00 60.14 H new ATOM 0 HG2 ARG A 4 7.411 7.945 -4.890 1.00 53.21 H new ATOM 0 HG3 ARG A 4 8.080 8.317 -6.466 1.00 53.21 H new ATOM 0 HD2 ARG A 4 5.467 8.816 -6.991 1.00 62.31 H new ATOM 0 HD3 ARG A 4 5.462 9.134 -5.268 1.00 62.31 H new ATOM 0 HE ARG A 4 6.693 10.763 -7.346 1.00 40.44 H new ATOM 0 HH11 ARG A 4 6.826 9.829 -3.945 1.00 25.32 H new ATOM 0 HH12 ARG A 4 7.622 11.326 -3.445 1.00 25.32 H new ATOM 0 HH21 ARG A 4 7.713 12.684 -6.697 1.00 2.10 H new ATOM 0 HH22 ARG A 4 8.122 12.935 -4.996 1.00 2.10 H new ATOM 89 N ARG A 5 9.003 4.735 -4.296 1.00 1.21 N ATOM 90 CA ARG A 5 10.417 4.640 -3.955 1.00 65.13 C ATOM 91 C ARG A 5 11.167 3.791 -4.978 1.00 71.01 C ATOM 92 O ARG A 5 12.232 4.178 -5.460 1.00 33.02 O ATOM 93 CB ARG A 5 10.588 4.042 -2.557 1.00 42.35 C ATOM 94 CG ARG A 5 10.688 2.526 -2.551 1.00 75.44 C ATOM 95 CD ARG A 5 10.816 1.981 -1.137 1.00 41.43 C ATOM 96 NE ARG A 5 12.170 2.137 -0.612 1.00 13.43 N ATOM 97 CZ ARG A 5 12.578 1.607 0.536 1.00 42.04 C ATOM 98 NH1 ARG A 5 11.742 0.890 1.273 1.00 31.31 N ATOM 99 NH2 ARG A 5 13.826 1.793 0.947 1.00 11.41 N ATOM 0 H ARG A 5 8.388 4.176 -3.705 1.00 1.21 H new ATOM 0 HA ARG A 5 10.836 5.646 -3.966 1.00 65.13 H new ATOM 0 HB2 ARG A 5 11.486 4.459 -2.100 1.00 42.35 H new ATOM 0 HB3 ARG A 5 9.745 4.344 -1.936 1.00 42.35 H new ATOM 0 HG2 ARG A 5 9.805 2.100 -3.027 1.00 75.44 H new ATOM 0 HG3 ARG A 5 11.550 2.215 -3.141 1.00 75.44 H new ATOM 0 HD2 ARG A 5 10.112 2.497 -0.484 1.00 41.43 H new ATOM 0 HD3 ARG A 5 10.543 0.926 -1.129 1.00 41.43 H new ATOM 0 HE ARG A 5 12.839 2.682 -1.156 1.00 13.43 H new ATOM 0 HH11 ARG A 5 10.782 0.744 0.959 1.00 31.31 H new ATOM 0 HH12 ARG A 5 12.058 0.484 2.154 1.00 31.31 H new ATOM 0 HH21 ARG A 5 14.473 2.343 0.382 1.00 11.41 H new ATOM 0 HH22 ARG A 5 14.139 1.386 1.828 1.00 11.41 H new ATOM 113 N ARG A 6 10.604 2.632 -5.304 1.00 54.22 N ATOM 114 CA ARG A 6 11.219 1.728 -6.268 1.00 22.01 C ATOM 115 C ARG A 6 10.892 2.152 -7.697 1.00 31.52 C ATOM 116 O ARG A 6 11.787 2.449 -8.488 1.00 2.32 O ATOM 117 CB ARG A 6 10.745 0.293 -6.029 1.00 11.45 C ATOM 118 CG ARG A 6 10.410 -0.003 -4.576 1.00 0.12 C ATOM 119 CD ARG A 6 10.348 -1.499 -4.313 1.00 31.35 C ATOM 120 NE ARG A 6 9.630 -2.211 -5.366 1.00 73.13 N ATOM 121 CZ ARG A 6 9.714 -3.523 -5.556 1.00 64.14 C ATOM 122 NH1 ARG A 6 10.482 -4.262 -4.767 1.00 71.44 N ATOM 123 NH2 ARG A 6 9.030 -4.098 -6.537 1.00 62.21 N ATOM 0 H ARG A 6 9.723 2.297 -4.914 1.00 54.22 H new ATOM 0 HA ARG A 6 12.300 1.774 -6.132 1.00 22.01 H new ATOM 0 HB2 ARG A 6 9.864 0.103 -6.642 1.00 11.45 H new ATOM 0 HB3 ARG A 6 11.520 -0.397 -6.362 1.00 11.45 H new ATOM 0 HG2 ARG A 6 11.160 0.451 -3.929 1.00 0.12 H new ATOM 0 HG3 ARG A 6 9.453 0.452 -4.322 1.00 0.12 H new ATOM 0 HD2 ARG A 6 11.360 -1.895 -4.233 1.00 31.35 H new ATOM 0 HD3 ARG A 6 9.859 -1.679 -3.356 1.00 31.35 H new ATOM 0 HE ARG A 6 9.031 -1.671 -5.990 1.00 73.13 H new ATOM 0 HH11 ARG A 6 11.010 -3.823 -4.012 1.00 71.44 H new ATOM 0 HH12 ARG A 6 10.545 -5.269 -4.915 1.00 71.44 H new ATOM 0 HH21 ARG A 6 8.439 -3.532 -7.146 1.00 62.21 H new ATOM 0 HH22 ARG A 6 9.095 -5.106 -6.682 1.00 62.21 H new ATOM 137 N PHE A 7 9.603 2.176 -8.021 1.00 23.51 N ATOM 138 CA PHE A 7 9.158 2.561 -9.355 1.00 35.03 C ATOM 139 C PHE A 7 7.986 3.536 -9.276 1.00 60.52 C ATOM 140 O PHE A 7 8.162 4.747 -9.406 1.00 11.11 O ATOM 141 CB PHE A 7 8.753 1.323 -10.158 1.00 12.12 C ATOM 142 CG PHE A 7 7.666 0.515 -9.507 1.00 41.54 C ATOM 143 CD1 PHE A 7 7.756 0.157 -8.172 1.00 63.31 C ATOM 144 CD2 PHE A 7 6.554 0.116 -10.231 1.00 63.41 C ATOM 145 CE1 PHE A 7 6.758 -0.587 -7.572 1.00 22.04 C ATOM 146 CE2 PHE A 7 5.553 -0.628 -9.636 1.00 13.03 C ATOM 147 CZ PHE A 7 5.654 -0.979 -8.304 1.00 5.22 C ATOM 0 H PHE A 7 8.849 1.934 -7.378 1.00 23.51 H new ATOM 0 HA PHE A 7 9.988 3.057 -9.859 1.00 35.03 H new ATOM 0 HB2 PHE A 7 8.420 1.635 -11.148 1.00 12.12 H new ATOM 0 HB3 PHE A 7 9.629 0.690 -10.301 1.00 12.12 H new ATOM 0 HD1 PHE A 7 8.615 0.463 -7.594 1.00 63.31 H new ATOM 0 HD2 PHE A 7 6.469 0.390 -11.272 1.00 63.41 H new ATOM 0 HE1 PHE A 7 6.841 -0.862 -6.531 1.00 22.04 H new ATOM 0 HE2 PHE A 7 4.692 -0.935 -10.212 1.00 13.03 H new ATOM 0 HZ PHE A 7 4.872 -1.558 -7.836 1.00 5.22 H new ATOM 157 N VAL A 8 6.789 2.997 -9.063 1.00 44.24 N ATOM 158 CA VAL A 8 5.588 3.818 -8.967 1.00 21.21 C ATOM 159 C VAL A 8 4.744 3.417 -7.763 1.00 32.45 C ATOM 160 O VAL A 8 3.622 3.894 -7.590 1.00 61.13 O ATOM 161 CB VAL A 8 4.730 3.708 -10.241 1.00 52.51 C ATOM 162 CG1 VAL A 8 5.438 2.867 -11.292 1.00 22.03 C ATOM 163 CG2 VAL A 8 3.363 3.127 -9.914 1.00 14.43 C ATOM 0 H VAL A 8 6.626 1.996 -8.954 1.00 44.24 H new ATOM 0 HA VAL A 8 5.918 4.850 -8.848 1.00 21.21 H new ATOM 0 HB VAL A 8 4.586 4.709 -10.648 1.00 52.51 H new ATOM 0 HG11 VAL A 8 4.816 2.801 -12.185 1.00 22.03 H new ATOM 0 HG12 VAL A 8 6.391 3.330 -11.547 1.00 22.03 H new ATOM 0 HG13 VAL A 8 5.615 1.866 -10.898 1.00 22.03 H new ATOM 0 HG21 VAL A 8 2.770 3.056 -10.826 1.00 14.43 H new ATOM 0 HG22 VAL A 8 3.484 2.134 -9.482 1.00 14.43 H new ATOM 0 HG23 VAL A 8 2.854 3.774 -9.200 1.00 14.43 H new ATOM 173 N VAL A 9 5.291 2.536 -6.930 1.00 53.22 N ATOM 174 CA VAL A 9 4.589 2.071 -5.740 1.00 13.21 C ATOM 175 C VAL A 9 3.914 3.229 -5.012 1.00 60.24 C ATOM 176 O VAL A 9 3.187 3.026 -4.041 1.00 23.13 O ATOM 177 CB VAL A 9 5.545 1.356 -4.768 1.00 5.15 C ATOM 178 CG1 VAL A 9 5.232 -0.131 -4.706 1.00 74.03 C ATOM 179 CG2 VAL A 9 6.992 1.588 -5.177 1.00 60.43 C ATOM 0 H VAL A 9 6.218 2.130 -7.058 1.00 53.22 H new ATOM 0 HA VAL A 9 3.830 1.365 -6.076 1.00 13.21 H new ATOM 0 HB VAL A 9 5.401 1.774 -3.772 1.00 5.15 H new ATOM 0 HG11 VAL A 9 5.918 -0.619 -4.014 1.00 74.03 H new ATOM 0 HG12 VAL A 9 4.208 -0.273 -4.362 1.00 74.03 H new ATOM 0 HG13 VAL A 9 5.345 -0.568 -5.698 1.00 74.03 H new ATOM 0 HG21 VAL A 9 7.654 1.076 -4.479 1.00 60.43 H new ATOM 0 HG22 VAL A 9 7.153 1.199 -6.182 1.00 60.43 H new ATOM 0 HG23 VAL A 9 7.207 2.656 -5.163 1.00 60.43 H new ATOM 189 N GLY A 10 4.160 4.445 -5.491 1.00 33.14 N ATOM 190 CA GLY A 10 3.568 5.618 -4.874 1.00 21.10 C ATOM 191 C GLY A 10 2.144 5.375 -4.414 1.00 42.43 C ATOM 192 O GLY A 10 1.661 6.036 -3.494 1.00 72.44 O ATOM 0 H GLY A 10 4.758 4.639 -6.294 1.00 33.14 H new ATOM 0 HA2 GLY A 10 4.175 5.922 -4.021 1.00 21.10 H new ATOM 0 HA3 GLY A 10 3.581 6.444 -5.585 1.00 21.10 H new ATOM 196 N ARG A 11 1.470 4.427 -5.057 1.00 1.15 N ATOM 197 CA ARG A 11 0.092 4.101 -4.710 1.00 51.40 C ATOM 198 C ARG A 11 -0.062 2.608 -4.438 1.00 61.22 C ATOM 199 O ARG A 11 -0.087 1.798 -5.365 1.00 21.31 O ATOM 200 CB ARG A 11 -0.853 4.526 -5.835 1.00 73.25 C ATOM 201 CG ARG A 11 -0.215 4.488 -7.214 1.00 64.42 C ATOM 202 CD ARG A 11 -0.932 5.411 -8.186 1.00 74.44 C ATOM 203 NE ARG A 11 -1.621 4.668 -9.239 1.00 42.30 N ATOM 204 CZ ARG A 11 -2.812 4.103 -9.081 1.00 32.34 C ATOM 205 NH1 ARG A 11 -3.444 4.195 -7.919 1.00 32.43 N ATOM 206 NH2 ARG A 11 -3.374 3.444 -10.086 1.00 31.31 N ATOM 0 H ARG A 11 1.856 3.872 -5.821 1.00 1.15 H new ATOM 0 HA ARG A 11 -0.166 4.646 -3.802 1.00 51.40 H new ATOM 0 HB2 ARG A 11 -1.726 3.874 -5.830 1.00 73.25 H new ATOM 0 HB3 ARG A 11 -1.209 5.537 -5.636 1.00 73.25 H new ATOM 0 HG2 ARG A 11 0.833 4.780 -7.139 1.00 64.42 H new ATOM 0 HG3 ARG A 11 -0.235 3.468 -7.597 1.00 64.42 H new ATOM 0 HD2 ARG A 11 -1.653 6.021 -7.642 1.00 74.44 H new ATOM 0 HD3 ARG A 11 -0.211 6.094 -8.636 1.00 74.44 H new ATOM 0 HE ARG A 11 -1.162 4.579 -10.145 1.00 42.30 H new ATOM 0 HH11 ARG A 11 -3.015 4.701 -7.144 1.00 32.43 H new ATOM 0 HH12 ARG A 11 -4.359 3.760 -7.800 1.00 32.43 H new ATOM 0 HH21 ARG A 11 -2.891 3.371 -10.981 1.00 31.31 H new ATOM 0 HH22 ARG A 11 -4.289 3.010 -9.963 1.00 31.31 H new TER 220 ARG A 11