USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -110:sc= 0.449 (180deg=-0.0246) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 9.345 -0.278 -3.835 1.00 0.00 N ATOM 18 CA ARG A 2 8.080 0.423 -4.150 1.00 0.00 C ATOM 19 C ARG A 2 6.842 -0.269 -3.559 1.00 0.00 C ATOM 20 O ARG A 2 5.798 -0.431 -4.198 1.00 0.00 O ATOM 21 CB ARG A 2 8.005 0.708 -5.666 1.00 0.00 C ATOM 22 CG ARG A 2 6.959 1.759 -6.084 1.00 0.00 C ATOM 23 CD ARG A 2 7.214 3.161 -5.485 1.00 0.00 C ATOM 24 NE ARG A 2 6.156 3.612 -4.552 1.00 0.00 N ATOM 25 CZ ARG A 2 4.903 3.916 -4.848 1.00 0.00 C ATOM 26 NH1 ARG A 2 4.443 3.849 -6.069 1.00 0.00 N ATOM 27 NH2 ARG A 2 4.083 4.304 -3.912 1.00 0.00 N ATOM 0 HA ARG A 2 8.080 1.390 -3.647 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.986 1.040 -6.006 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.786 -0.225 -6.185 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.947 1.835 -7.171 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.970 1.417 -5.778 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.169 3.154 -4.961 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.302 3.883 -6.297 1.00 0.00 H new ATOM 0 HE ARG A 2 6.423 3.698 -3.571 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.056 3.555 -6.829 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.471 4.091 -6.262 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.407 4.374 -2.947 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.118 4.538 -4.144 1.00 0.00 H new ATOM 41 N ARG A 3 7.045 -0.825 -2.364 1.00 0.00 N ATOM 42 CA ARG A 3 6.098 -1.700 -1.679 1.00 0.00 C ATOM 43 C ARG A 3 5.506 -0.993 -0.436 1.00 0.00 C ATOM 44 O ARG A 3 4.858 0.025 -0.650 1.00 0.00 O ATOM 45 CB ARG A 3 6.603 -3.188 -1.681 1.00 0.00 C ATOM 46 CG ARG A 3 5.444 -4.188 -1.500 1.00 0.00 C ATOM 47 CD ARG A 3 5.229 -5.281 -2.574 1.00 0.00 C ATOM 48 NE ARG A 3 4.843 -4.746 -3.907 1.00 0.00 N ATOM 49 CZ ARG A 3 4.887 -5.382 -5.069 1.00 0.00 C ATOM 50 NH1 ARG A 3 5.281 -6.619 -5.198 1.00 0.00 N ATOM 51 NH2 ARG A 3 4.493 -4.790 -6.162 1.00 0.00 N ATOM 0 H ARG A 3 7.901 -0.673 -1.831 1.00 0.00 H new ATOM 0 HA ARG A 3 5.162 -1.874 -2.209 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.118 -3.395 -2.619 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.330 -3.326 -0.881 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.587 -4.689 -0.543 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.521 -3.613 -1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.146 -5.861 -2.677 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.455 -5.967 -2.230 1.00 0.00 H new ATOM 0 HE ARG A 3 4.507 -3.783 -3.929 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.576 -7.148 -4.378 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.294 -7.057 -6.119 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.148 -3.831 -6.127 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.530 -5.286 -7.052 1.00 0.00 H new ATOM 65 N PHE A 4 5.422 -1.626 0.756 1.00 0.00 N ATOM 66 CA PHE A 4 4.353 -1.439 1.764 1.00 0.00 C ATOM 67 C PHE A 4 3.979 -0.143 2.548 1.00 0.00 C ATOM 68 O PHE A 4 3.329 -0.284 3.589 1.00 0.00 O ATOM 69 CB PHE A 4 4.300 -2.724 2.613 1.00 0.00 C ATOM 70 CG PHE A 4 3.669 -3.964 1.995 1.00 0.00 C ATOM 71 CD1 PHE A 4 3.103 -3.990 0.699 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.564 -5.105 2.811 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.470 -5.152 0.222 1.00 0.00 C ATOM 74 CE2 PHE A 4 2.919 -6.259 2.338 1.00 0.00 C ATOM 75 CZ PHE A 4 2.389 -6.289 1.038 1.00 0.00 C ATOM 0 H PHE A 4 6.122 -2.306 1.053 1.00 0.00 H new ATOM 0 HA PHE A 4 3.535 -1.203 1.083 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.321 -2.977 2.900 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.758 -2.496 3.531 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.157 -3.112 0.072 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.982 -5.093 3.807 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.047 -5.168 -0.772 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.830 -7.126 2.976 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.919 -7.188 0.667 1.00 0.00 H new ATOM 85 N ASP A 5 3.719 0.965 1.801 1.00 0.00 N ATOM 86 CA ASP A 5 2.446 1.729 1.907 1.00 0.00 C ATOM 87 C ASP A 5 1.473 1.634 0.718 1.00 0.00 C ATOM 88 O ASP A 5 0.420 2.274 0.705 1.00 0.00 O ATOM 89 CB ASP A 5 2.633 3.158 2.472 1.00 0.00 C ATOM 90 CG ASP A 5 3.698 3.976 1.706 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.919 3.680 0.517 1.00 0.00 O ATOM 92 OD2 ASP A 5 4.026 5.062 2.229 1.00 0.00 O ATOM 0 H ASP A 5 4.374 1.348 1.120 1.00 0.00 H new ATOM 0 HA ASP A 5 1.898 1.175 2.669 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.680 3.686 2.433 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.919 3.093 3.522 1.00 0.00 H new ATOM 97 N LEU A 6 1.631 0.599 -0.155 1.00 0.00 N ATOM 98 CA LEU A 6 0.741 0.403 -1.333 1.00 0.00 C ATOM 99 C LEU A 6 -0.315 -0.714 -1.250 1.00 0.00 C ATOM 100 O LEU A 6 -1.353 -0.594 -1.883 1.00 0.00 O ATOM 101 CB LEU A 6 1.525 0.538 -2.673 1.00 0.00 C ATOM 102 CG LEU A 6 2.023 -0.688 -3.451 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.529 -1.819 -2.565 1.00 0.00 C ATOM 104 CD2 LEU A 6 0.960 -1.242 -4.395 1.00 0.00 C ATOM 0 H LEU A 6 2.362 -0.107 -0.065 1.00 0.00 H new ATOM 0 HA LEU A 6 0.051 1.247 -1.308 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.890 1.105 -3.353 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.399 1.155 -2.465 1.00 0.00 H new ATOM 0 HG LEU A 6 2.868 -0.311 -4.027 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.863 -2.648 -3.189 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.362 -1.462 -1.959 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.725 -2.157 -1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.358 -2.108 -4.923 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.083 -1.539 -3.821 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.679 -0.475 -5.116 1.00 0.00 H new ATOM 116 N LEU A 7 -0.267 -1.584 -0.223 1.00 0.00 N ATOM 117 CA LEU A 7 -1.471 -2.294 0.252 1.00 0.00 C ATOM 118 C LEU A 7 -2.247 -1.513 1.316 1.00 0.00 C ATOM 119 O LEU A 7 -3.473 -1.606 1.350 1.00 0.00 O ATOM 120 CB LEU A 7 -1.162 -3.736 0.682 1.00 0.00 C ATOM 121 CG LEU A 7 -0.798 -3.960 2.162 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.640 -5.463 2.393 1.00 0.00 C ATOM 123 CD2 LEU A 7 0.457 -3.167 2.548 1.00 0.00 C ATOM 0 H LEU A 7 0.585 -1.811 0.290 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.140 -2.363 -0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.030 -4.353 0.449 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.337 -4.103 0.071 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.593 -3.588 2.809 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.382 -5.646 3.436 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.577 -5.968 2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.151 -5.849 1.750 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.691 -3.344 3.598 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.295 -3.489 1.930 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.278 -2.103 2.390 1.00 0.00 H new ATOM 135 N LYS A 8 -1.586 -0.594 2.037 1.00 0.00 N ATOM 136 CA LYS A 8 -2.300 0.402 2.841 1.00 0.00 C ATOM 137 C LYS A 8 -2.896 1.530 1.941 1.00 0.00 C ATOM 138 O LYS A 8 -3.870 2.151 2.354 1.00 0.00 O ATOM 139 CB LYS A 8 -1.497 0.849 4.097 1.00 0.00 C ATOM 140 CG LYS A 8 -0.873 -0.209 5.073 1.00 0.00 C ATOM 141 CD LYS A 8 -1.437 -1.652 5.210 1.00 0.00 C ATOM 142 CE LYS A 8 -2.170 -2.080 6.504 1.00 0.00 C ATOM 143 NZ LYS A 8 -1.292 -2.238 7.701 1.00 0.00 N ATOM 0 H LYS A 8 -0.569 -0.522 2.078 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.177 -0.064 3.290 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.681 1.481 3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.158 1.481 4.691 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.176 -0.309 4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.899 0.232 6.069 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.126 -1.810 4.380 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.604 -2.340 5.068 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.938 -1.341 6.730 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.681 -3.025 6.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.868 -2.525 8.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.573 -2.965 7.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.823 -1.334 7.909 1.00 0.00 H new ATOM 157 N ARG A 9 -2.620 1.511 0.616 1.00 0.00 N ATOM 158 CA ARG A 9 -3.500 2.055 -0.456 1.00 0.00 C ATOM 159 C ARG A 9 -4.619 1.111 -0.923 1.00 0.00 C ATOM 160 O ARG A 9 -5.694 1.606 -1.237 1.00 0.00 O ATOM 161 CB ARG A 9 -2.699 2.517 -1.692 1.00 0.00 C ATOM 162 CG ARG A 9 -1.718 3.675 -1.438 1.00 0.00 C ATOM 163 CD ARG A 9 -2.329 5.066 -1.635 1.00 0.00 C ATOM 164 NE ARG A 9 -1.281 6.103 -1.505 1.00 0.00 N ATOM 165 CZ ARG A 9 -1.178 7.062 -0.598 1.00 0.00 C ATOM 166 NH1 ARG A 9 -2.064 7.246 0.338 1.00 0.00 N ATOM 167 NH2 ARG A 9 -0.160 7.874 -0.621 1.00 0.00 N ATOM 0 H ARG A 9 -1.758 1.108 0.249 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.978 2.907 0.027 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.140 1.667 -2.082 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.401 2.820 -2.469 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.337 3.598 -0.420 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.864 3.567 -2.107 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.796 5.131 -2.618 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.113 5.235 -0.897 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.541 6.075 -2.206 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.880 6.637 0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.942 7.999 1.015 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.558 7.771 -1.338 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.081 8.613 0.078 1.00 0.00 H new ATOM 181 N ILE A 10 -4.422 -0.209 -1.039 1.00 0.00 N ATOM 182 CA ILE A 10 -5.480 -1.117 -1.550 1.00 0.00 C ATOM 183 C ILE A 10 -6.622 -1.364 -0.537 1.00 0.00 C ATOM 184 O ILE A 10 -7.768 -1.402 -0.986 1.00 0.00 O ATOM 185 CB ILE A 10 -4.919 -2.404 -2.219 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.040 -2.050 -3.450 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.047 -3.317 -2.747 1.00 0.00 C ATOM 188 CD1 ILE A 10 -3.031 -3.145 -3.828 1.00 0.00 C ATOM 0 H ILE A 10 -3.551 -0.677 -0.791 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.960 -0.578 -2.366 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.343 -2.913 -1.447 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.689 -1.857 -4.304 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.499 -1.126 -3.245 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.612 -4.204 -3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.691 -3.616 -1.920 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.636 -2.776 -3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.455 -2.825 -4.696 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.357 -3.323 -2.990 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.565 -4.065 -4.066 1.00 0.00 H new ATOM 200 N LEU A 11 -6.407 -1.188 0.783 1.00 0.00 N ATOM 201 CA LEU A 11 -7.507 -1.180 1.786 1.00 0.00 C ATOM 202 C LEU A 11 -8.474 0.014 1.663 1.00 0.00 C ATOM 203 O LEU A 11 -9.520 -0.012 2.306 1.00 0.00 O ATOM 204 CB LEU A 11 -6.971 -1.355 3.244 1.00 0.00 C ATOM 205 CG LEU A 11 -7.010 -0.147 4.234 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.866 -0.434 5.468 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.613 0.182 4.755 1.00 0.00 C ATOM 0 H LEU A 11 -5.481 -1.049 1.186 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.112 -2.055 1.548 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.533 -2.169 3.702 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.934 -1.684 3.172 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.432 0.680 3.663 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.861 0.436 6.125 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.889 -0.650 5.159 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.459 -1.293 6.001 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.670 1.027 5.442 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.206 -0.684 5.278 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.964 0.438 3.918 1.00 0.00 H new ATOM 219 N LYS A 12 -8.034 1.119 1.034 1.00 0.00 N ATOM 220 CA LYS A 12 -8.472 2.507 1.317 1.00 0.00 C ATOM 221 C LYS A 12 -9.923 2.653 1.824 1.00 0.00 C ATOM 222 O LYS A 12 -10.831 2.996 1.057 1.00 0.00 O ATOM 223 CB LYS A 12 -8.112 3.432 0.122 1.00 0.00 C ATOM 224 CG LYS A 12 -8.958 3.413 -1.182 1.00 0.00 C ATOM 225 CD LYS A 12 -9.480 2.085 -1.763 1.00 0.00 C ATOM 226 CE LYS A 12 -8.401 1.234 -2.436 1.00 0.00 C ATOM 227 NZ LYS A 12 -8.992 0.082 -3.156 1.00 0.00 N ATOM 0 H LYS A 12 -7.340 1.074 0.288 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.905 2.845 2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.122 4.456 0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.084 3.205 -0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.825 4.051 -1.011 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.360 3.890 -1.959 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.939 1.505 -0.962 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.264 2.301 -2.489 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.833 1.849 -3.134 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.698 0.874 -1.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.753 -0.799 -2.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.026 0.189 -3.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.612 0.046 -4.124 1.00 0.00 H new