USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 132 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+ -146:sc= -0.119 (180deg=-0.626) USER MOD Single : A 4 THR OG1 : rot 170:sc= -0.173 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 32.049 54.989 40.902 1.00 0.00 N ATOM 2 CA ARG A 1 32.742 53.714 40.910 1.00 0.00 C ATOM 3 C ARG A 1 34.190 53.768 40.438 1.00 0.00 C ATOM 4 O ARG A 1 34.588 54.647 39.667 1.00 0.00 O ATOM 5 CB ARG A 1 32.021 52.473 40.414 1.00 0.00 C ATOM 6 CG ARG A 1 30.757 52.259 41.244 1.00 0.00 C ATOM 7 CD ARG A 1 29.730 51.254 40.713 1.00 0.00 C ATOM 8 NE ARG A 1 30.346 49.938 40.558 1.00 0.00 N ATOM 9 CZ ARG A 1 29.911 48.931 39.791 1.00 0.00 C ATOM 10 NH1 ARG A 1 28.759 48.987 39.105 1.00 0.00 N ATOM 11 NH2 ARG A 1 30.647 47.817 39.649 1.00 0.00 N ATOM 0 H1 ARG A 1 31.376 55.024 41.694 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.740 55.760 41.000 1.00 0.00 H new ATOM 0 H3 ARG A 1 31.533 55.098 40.005 1.00 0.00 H new ATOM 0 HA ARG A 1 32.746 53.551 41.988 1.00 0.00 H new ATOM 0 HB2 ARG A 1 31.764 52.584 39.361 1.00 0.00 H new ATOM 0 HB3 ARG A 1 32.673 51.603 40.493 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.058 51.938 42.241 1.00 0.00 H new ATOM 0 HG3 ARG A 1 30.260 53.222 41.356 1.00 0.00 H new ATOM 0 HD2 ARG A 1 28.885 51.190 41.399 1.00 0.00 H new ATOM 0 HD3 ARG A 1 29.338 51.595 39.755 1.00 0.00 H new ATOM 0 HE ARG A 1 31.199 49.769 41.091 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.175 49.822 39.156 1.00 0.00 H new ATOM 0 HH12 ARG A 1 28.467 48.195 38.533 1.00 0.00 H new ATOM 0 HH21 ARG A 1 31.544 47.734 40.127 1.00 0.00 H new ATOM 0 HH22 ARG A 1 30.309 47.054 39.063 1.00 0.00 H new ATOM 25 N VAL A 2 35.022 52.856 40.938 1.00 0.00 N ATOM 26 CA VAL A 2 36.408 52.557 40.655 1.00 0.00 C ATOM 27 C VAL A 2 36.632 51.141 40.139 1.00 0.00 C ATOM 28 O VAL A 2 35.864 50.315 40.643 1.00 0.00 O ATOM 29 CB VAL A 2 37.275 52.808 41.890 1.00 0.00 C ATOM 30 CG1 VAL A 2 38.718 52.370 41.654 1.00 0.00 C ATOM 31 CG2 VAL A 2 37.319 54.268 42.340 1.00 0.00 C ATOM 0 H VAL A 2 34.676 52.221 41.657 1.00 0.00 H new ATOM 0 HA VAL A 2 36.704 53.232 39.852 1.00 0.00 H new ATOM 0 HB VAL A 2 36.798 52.217 42.672 1.00 0.00 H new ATOM 0 HG11 VAL A 2 39.308 52.562 42.550 1.00 0.00 H new ATOM 0 HG12 VAL A 2 38.742 51.305 41.425 1.00 0.00 H new ATOM 0 HG13 VAL A 2 39.136 52.930 40.818 1.00 0.00 H new ATOM 0 HG21 VAL A 2 37.955 54.358 43.221 1.00 0.00 H new ATOM 0 HG22 VAL A 2 37.722 54.884 41.537 1.00 0.00 H new ATOM 0 HG23 VAL A 2 36.311 54.604 42.584 1.00 0.00 H new ATOM 41 N ARG A 3 37.539 50.830 39.216 1.00 0.00 N ATOM 42 CA ARG A 3 38.037 49.508 38.868 1.00 0.00 C ATOM 43 C ARG A 3 39.539 49.467 39.078 1.00 0.00 C ATOM 44 O ARG A 3 40.203 50.467 39.325 1.00 0.00 O ATOM 45 CB ARG A 3 37.616 49.085 37.468 1.00 0.00 C ATOM 46 CG ARG A 3 36.102 48.939 37.319 1.00 0.00 C ATOM 47 CD ARG A 3 35.673 48.094 36.128 1.00 0.00 C ATOM 48 NE ARG A 3 35.851 46.637 36.186 1.00 0.00 N ATOM 49 CZ ARG A 3 35.753 45.753 35.189 1.00 0.00 C ATOM 50 NH1 ARG A 3 35.253 46.104 33.992 1.00 0.00 N ATOM 51 NH2 ARG A 3 36.094 44.477 35.411 1.00 0.00 N ATOM 0 H ARG A 3 37.977 51.556 38.649 1.00 0.00 H new ATOM 0 HA ARG A 3 37.584 48.771 39.530 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.977 49.820 36.748 1.00 0.00 H new ATOM 0 HB3 ARG A 3 38.093 48.136 37.222 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.699 48.495 38.229 1.00 0.00 H new ATOM 0 HG3 ARG A 3 35.660 49.931 37.225 1.00 0.00 H new ATOM 0 HD2 ARG A 3 34.615 48.289 35.950 1.00 0.00 H new ATOM 0 HD3 ARG A 3 36.215 48.457 35.255 1.00 0.00 H new ATOM 0 HE ARG A 3 36.078 46.252 37.103 1.00 0.00 H new ATOM 0 HH11 ARG A 3 34.939 47.061 33.831 1.00 0.00 H new ATOM 0 HH12 ARG A 3 35.187 45.413 33.244 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.424 44.190 36.333 1.00 0.00 H new ATOM 0 HH22 ARG A 3 36.024 43.792 34.658 1.00 0.00 H new ATOM 65 N THR A 4 40.139 48.283 38.943 1.00 0.00 N ATOM 66 CA THR A 4 41.585 48.146 38.885 1.00 0.00 C ATOM 67 C THR A 4 41.950 47.299 37.670 1.00 0.00 C ATOM 68 O THR A 4 41.385 46.267 37.317 1.00 0.00 O ATOM 69 CB THR A 4 42.091 47.504 40.174 1.00 0.00 C ATOM 70 OG1 THR A 4 41.629 48.022 41.392 1.00 0.00 O ATOM 71 CG2 THR A 4 43.610 47.596 40.200 1.00 0.00 C ATOM 0 H THR A 4 39.634 47.400 38.872 1.00 0.00 H new ATOM 0 HA THR A 4 42.055 49.124 38.787 1.00 0.00 H new ATOM 0 HB THR A 4 41.690 46.492 40.125 1.00 0.00 H new ATOM 0 HG1 THR A 4 41.897 47.427 42.123 1.00 0.00 H new ATOM 0 HG21 THR A 4 43.986 47.141 41.116 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.021 47.070 39.338 1.00 0.00 H new ATOM 0 HG23 THR A 4 43.912 48.643 40.164 1.00 0.00 H new ATOM 79 N ARG A 5 42.941 47.758 36.908 1.00 0.00 N ATOM 80 CA ARG A 5 43.445 47.142 35.696 1.00 0.00 C ATOM 81 C ARG A 5 44.915 47.517 35.700 1.00 0.00 C ATOM 82 O ARG A 5 45.237 48.627 36.121 1.00 0.00 O ATOM 83 CB ARG A 5 42.706 47.700 34.483 1.00 0.00 C ATOM 84 CG ARG A 5 42.832 46.795 33.252 1.00 0.00 C ATOM 85 CD ARG A 5 42.027 47.465 32.143 1.00 0.00 C ATOM 86 NE ARG A 5 42.010 46.751 30.871 1.00 0.00 N ATOM 87 CZ ARG A 5 41.227 47.004 29.811 1.00 0.00 C ATOM 88 NH1 ARG A 5 40.274 47.949 29.775 1.00 0.00 N ATOM 89 NH2 ARG A 5 41.330 46.251 28.708 1.00 0.00 N ATOM 0 H ARG A 5 43.437 48.619 37.139 1.00 0.00 H new ATOM 0 HA ARG A 5 43.302 46.062 35.651 1.00 0.00 H new ATOM 0 HB2 ARG A 5 41.652 47.827 34.730 1.00 0.00 H new ATOM 0 HB3 ARG A 5 43.099 48.688 34.245 1.00 0.00 H new ATOM 0 HG2 ARG A 5 43.876 46.680 32.959 1.00 0.00 H new ATOM 0 HG3 ARG A 5 42.448 45.797 33.462 1.00 0.00 H new ATOM 0 HD2 ARG A 5 41.000 47.589 32.486 1.00 0.00 H new ATOM 0 HD3 ARG A 5 42.430 48.464 31.976 1.00 0.00 H new ATOM 0 HE ARG A 5 42.665 45.975 30.777 1.00 0.00 H new ATOM 0 HH11 ARG A 5 40.106 48.535 30.593 1.00 0.00 H new ATOM 0 HH12 ARG A 5 39.719 48.081 28.930 1.00 0.00 H new ATOM 0 HH21 ARG A 5 42.003 45.486 28.674 1.00 0.00 H new ATOM 0 HH22 ARG A 5 40.735 46.443 27.902 1.00 0.00 H new ATOM 103 N LYS A 6 45.806 46.571 35.395 1.00 0.00 N ATOM 104 CA LYS A 6 47.249 46.718 35.474 1.00 0.00 C ATOM 105 C LYS A 6 47.783 47.324 36.759 1.00 0.00 C ATOM 106 O LYS A 6 48.689 48.138 36.687 1.00 0.00 O ATOM 107 CB LYS A 6 47.725 47.501 34.249 1.00 0.00 C ATOM 108 CG LYS A 6 47.501 46.723 32.957 1.00 0.00 C ATOM 109 CD LYS A 6 48.143 47.213 31.661 1.00 0.00 C ATOM 110 CE LYS A 6 49.592 46.747 31.608 1.00 0.00 C ATOM 111 NZ LYS A 6 50.300 47.274 30.426 1.00 0.00 N ATOM 0 H LYS A 6 45.523 45.645 35.073 1.00 0.00 H new ATOM 0 HA LYS A 6 47.661 45.709 35.485 1.00 0.00 H new ATOM 0 HB2 LYS A 6 47.195 48.452 34.197 1.00 0.00 H new ATOM 0 HB3 LYS A 6 48.785 47.732 34.355 1.00 0.00 H new ATOM 0 HG2 LYS A 6 47.846 45.703 33.127 1.00 0.00 H new ATOM 0 HG3 LYS A 6 46.425 46.672 32.789 1.00 0.00 H new ATOM 0 HD2 LYS A 6 47.594 46.828 30.802 1.00 0.00 H new ATOM 0 HD3 LYS A 6 48.097 48.301 31.608 1.00 0.00 H new ATOM 0 HE2 LYS A 6 50.109 47.067 32.513 1.00 0.00 H new ATOM 0 HE3 LYS A 6 49.622 45.658 31.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 51.282 46.933 30.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 49.823 46.948 29.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 50.295 48.314 30.453 1.00 0.00 H new ATOM 125 N GLY A 7 47.286 46.924 37.934 1.00 0.00 N ATOM 126 CA GLY A 7 47.616 47.465 39.242 1.00 0.00 C ATOM 127 C GLY A 7 47.156 48.894 39.502 1.00 0.00 C ATOM 128 O GLY A 7 47.327 49.312 40.640 1.00 0.00 O ATOM 0 H GLY A 7 46.603 46.169 37.993 1.00 0.00 H new ATOM 0 HA2 GLY A 7 47.179 46.818 40.003 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.698 47.422 39.370 1.00 0.00 H new ATOM 132 N ARG A 8 46.589 49.641 38.558 1.00 0.00 N ATOM 133 CA ARG A 8 46.186 51.032 38.540 1.00 0.00 C ATOM 134 C ARG A 8 44.678 51.084 38.759 1.00 0.00 C ATOM 135 O ARG A 8 43.930 50.337 38.137 1.00 0.00 O ATOM 136 CB ARG A 8 46.746 51.712 37.295 1.00 0.00 C ATOM 137 CG ARG A 8 46.204 53.105 36.972 1.00 0.00 C ATOM 138 CD ARG A 8 46.980 53.725 35.813 1.00 0.00 C ATOM 139 NE ARG A 8 46.461 54.910 35.126 1.00 0.00 N ATOM 140 CZ ARG A 8 45.454 54.932 34.243 1.00 0.00 C ATOM 141 NH1 ARG A 8 44.903 53.830 33.730 1.00 0.00 N ATOM 142 NH2 ARG A 8 45.058 56.160 33.863 1.00 0.00 N ATOM 0 H ARG A 8 46.374 49.212 37.658 1.00 0.00 H new ATOM 0 HA ARG A 8 46.609 51.623 39.352 1.00 0.00 H new ATOM 0 HB2 ARG A 8 47.828 51.785 37.404 1.00 0.00 H new ATOM 0 HB3 ARG A 8 46.555 51.065 36.439 1.00 0.00 H new ATOM 0 HG2 ARG A 8 45.147 53.040 36.716 1.00 0.00 H new ATOM 0 HG3 ARG A 8 46.280 53.744 37.852 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.972 53.978 36.187 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.112 52.948 35.060 1.00 0.00 H new ATOM 0 HE ARG A 8 46.908 55.801 35.340 1.00 0.00 H new ATOM 0 HH11 ARG A 8 45.247 52.911 34.008 1.00 0.00 H new ATOM 0 HH12 ARG A 8 44.137 53.907 33.060 1.00 0.00 H new ATOM 0 HH21 ARG A 8 45.519 56.986 34.245 1.00 0.00 H new ATOM 0 HH22 ARG A 8 44.296 56.266 33.193 1.00 0.00 H new ATOM 156 N ARG A 9 44.252 51.981 39.648 1.00 0.00 N ATOM 157 CA ARG A 9 42.852 52.121 40.014 1.00 0.00 C ATOM 158 C ARG A 9 42.158 53.337 39.413 1.00 0.00 C ATOM 159 O ARG A 9 42.538 54.475 39.663 1.00 0.00 O ATOM 160 CB ARG A 9 42.653 52.308 41.511 1.00 0.00 C ATOM 161 CG ARG A 9 42.628 51.025 42.318 1.00 0.00 C ATOM 162 CD ARG A 9 42.407 51.142 43.831 1.00 0.00 C ATOM 163 NE ARG A 9 42.113 49.874 44.493 1.00 0.00 N ATOM 164 CZ ARG A 9 42.931 48.818 44.392 1.00 0.00 C ATOM 165 NH1 ARG A 9 44.204 48.962 43.972 1.00 0.00 N ATOM 166 NH2 ARG A 9 42.426 47.596 44.632 1.00 0.00 N ATOM 0 H ARG A 9 44.873 52.630 40.133 1.00 0.00 H new ATOM 0 HA ARG A 9 42.428 51.192 39.634 1.00 0.00 H new ATOM 0 HB2 ARG A 9 43.452 52.944 41.892 1.00 0.00 H new ATOM 0 HB3 ARG A 9 41.716 52.841 41.674 1.00 0.00 H new ATOM 0 HG2 ARG A 9 41.842 50.388 41.912 1.00 0.00 H new ATOM 0 HG3 ARG A 9 43.573 50.508 42.156 1.00 0.00 H new ATOM 0 HD2 ARG A 9 43.297 51.578 44.284 1.00 0.00 H new ATOM 0 HD3 ARG A 9 41.585 51.834 44.014 1.00 0.00 H new ATOM 0 HE ARG A 9 41.261 49.790 45.048 1.00 0.00 H new ATOM 0 HH11 ARG A 9 44.558 49.886 43.725 1.00 0.00 H new ATOM 0 HH12 ARG A 9 44.813 48.147 43.901 1.00 0.00 H new ATOM 0 HH21 ARG A 9 41.443 47.491 44.884 1.00 0.00 H new ATOM 0 HH22 ARG A 9 43.026 46.774 44.563 1.00 0.00 H new ATOM 180 N ILE A 10 41.130 53.050 38.610 1.00 0.00 N ATOM 181 CA ILE A 10 40.532 54.010 37.705 1.00 0.00 C ATOM 182 C ILE A 10 39.100 54.263 38.149 1.00 0.00 C ATOM 183 O ILE A 10 38.361 53.296 38.346 1.00 0.00 O ATOM 184 CB ILE A 10 40.604 53.451 36.284 1.00 0.00 C ATOM 185 CG1 ILE A 10 39.925 52.109 36.064 1.00 0.00 C ATOM 186 CG2 ILE A 10 42.074 53.509 35.865 1.00 0.00 C ATOM 187 CD1 ILE A 10 40.237 51.438 34.724 1.00 0.00 C ATOM 0 H ILE A 10 40.691 52.130 38.577 1.00 0.00 H new ATOM 0 HA ILE A 10 41.064 54.961 37.719 1.00 0.00 H new ATOM 0 HB ILE A 10 39.999 54.071 35.623 1.00 0.00 H new ATOM 0 HG12 ILE A 10 40.218 51.434 36.868 1.00 0.00 H new ATOM 0 HG13 ILE A 10 38.847 52.247 36.142 1.00 0.00 H new ATOM 0 HG21 ILE A 10 42.179 53.119 34.853 1.00 0.00 H new ATOM 0 HG22 ILE A 10 42.420 54.542 35.894 1.00 0.00 H new ATOM 0 HG23 ILE A 10 42.672 52.907 36.550 1.00 0.00 H new ATOM 0 HD11 ILE A 10 39.707 50.488 34.661 1.00 0.00 H new ATOM 0 HD12 ILE A 10 39.917 52.087 33.909 1.00 0.00 H new ATOM 0 HD13 ILE A 10 41.310 51.261 34.647 1.00 0.00 H new ATOM 199 N ARG A 11 38.727 55.542 38.202 1.00 0.00 N ATOM 200 CA ARG A 11 37.450 56.074 38.628 1.00 0.00 C ATOM 201 C ARG A 11 36.557 56.537 37.488 1.00 0.00 C ATOM 202 O ARG A 11 37.070 57.110 36.530 1.00 0.00 O ATOM 203 CB ARG A 11 37.602 57.206 39.646 1.00 0.00 C ATOM 204 CG ARG A 11 36.329 57.590 40.402 1.00 0.00 C ATOM 205 CD ARG A 11 36.459 58.751 41.382 1.00 0.00 C ATOM 206 NE ARG A 11 35.167 59.229 41.879 1.00 0.00 N ATOM 207 CZ ARG A 11 34.986 59.959 42.983 1.00 0.00 C ATOM 208 NH1 ARG A 11 35.984 60.244 43.840 1.00 0.00 N ATOM 209 NH2 ARG A 11 33.776 60.478 43.237 1.00 0.00 N ATOM 0 H ARG A 11 39.368 56.285 37.924 1.00 0.00 H new ATOM 0 HA ARG A 11 36.956 55.226 39.103 1.00 0.00 H new ATOM 0 HB2 ARG A 11 38.362 56.918 40.373 1.00 0.00 H new ATOM 0 HB3 ARG A 11 37.976 58.089 39.128 1.00 0.00 H new ATOM 0 HG2 ARG A 11 35.558 57.840 39.673 1.00 0.00 H new ATOM 0 HG3 ARG A 11 35.977 56.716 40.950 1.00 0.00 H new ATOM 0 HD2 ARG A 11 37.074 58.439 42.226 1.00 0.00 H new ATOM 0 HD3 ARG A 11 36.981 59.574 40.894 1.00 0.00 H new ATOM 0 HE ARG A 11 34.338 58.985 41.338 1.00 0.00 H new ATOM 0 HH11 ARG A 11 36.926 59.898 43.659 1.00 0.00 H new ATOM 0 HH12 ARG A 11 35.798 60.806 44.671 1.00 0.00 H new ATOM 0 HH21 ARG A 11 33.005 60.314 42.590 1.00 0.00 H new ATOM 0 HH22 ARG A 11 33.627 61.037 44.077 1.00 0.00 H new ATOM 223 N ILE A 12 35.265 56.202 37.499 1.00 0.00 N ATOM 224 CA ILE A 12 34.217 56.595 36.575 1.00 0.00 C ATOM 225 C ILE A 12 33.005 56.959 37.423 1.00 0.00 C ATOM 226 O ILE A 12 32.314 56.080 37.944 1.00 0.00 O ATOM 227 CB ILE A 12 33.888 55.615 35.454 1.00 0.00 C ATOM 228 CG1 ILE A 12 33.743 54.164 35.907 1.00 0.00 C ATOM 229 CG2 ILE A 12 34.869 55.739 34.291 1.00 0.00 C ATOM 230 CD1 ILE A 12 34.936 53.285 36.265 1.00 0.00 C ATOM 0 H ILE A 12 34.899 55.590 38.228 1.00 0.00 H new ATOM 0 HA ILE A 12 34.581 57.445 35.998 1.00 0.00 H new ATOM 0 HB ILE A 12 32.898 55.908 35.104 1.00 0.00 H new ATOM 0 HG12 ILE A 12 33.093 54.176 36.782 1.00 0.00 H new ATOM 0 HG13 ILE A 12 33.202 53.645 35.116 1.00 0.00 H new ATOM 0 HG21 ILE A 12 34.602 55.025 33.512 1.00 0.00 H new ATOM 0 HG22 ILE A 12 34.827 56.750 33.886 1.00 0.00 H new ATOM 0 HG23 ILE A 12 35.879 55.531 34.643 1.00 0.00 H new ATOM 0 HD11 ILE A 12 34.584 52.296 36.557 1.00 0.00 H new ATOM 0 HD12 ILE A 12 35.594 53.195 35.401 1.00 0.00 H new ATOM 0 HD13 ILE A 12 35.484 53.735 37.093 1.00 0.00 H new