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+ -157:sc= 1.23 (180deg=0.835) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 8.887 -0.169 -1.916 1.00 0.00 N ATOM 18 CA ARG A 2 7.700 -0.161 -2.809 1.00 0.00 C ATOM 19 C ARG A 2 6.719 -1.335 -2.602 1.00 0.00 C ATOM 20 O ARG A 2 5.939 -1.679 -3.493 1.00 0.00 O ATOM 21 CB ARG A 2 8.154 0.014 -4.280 1.00 0.00 C ATOM 22 CG ARG A 2 7.228 0.928 -5.103 1.00 0.00 C ATOM 23 CD ARG A 2 7.244 2.393 -4.622 1.00 0.00 C ATOM 24 NE ARG A 2 6.646 3.298 -5.627 1.00 0.00 N ATOM 25 CZ ARG A 2 7.283 3.904 -6.617 1.00 0.00 C ATOM 26 NH1 ARG A 2 8.568 3.780 -6.795 1.00 0.00 N ATOM 27 NH2 ARG A 2 6.627 4.628 -7.481 1.00 0.00 N ATOM 0 HA ARG A 2 7.097 0.702 -2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.163 0.425 -4.294 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.202 -0.965 -4.756 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.528 0.892 -6.150 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.209 0.545 -5.050 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.695 2.475 -3.684 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.270 2.700 -4.419 1.00 0.00 H new ATOM 0 HE ARG A 2 5.644 3.473 -5.550 1.00 0.00 H new ATOM 0 HH11 ARG A 2 9.117 3.201 -6.160 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.024 4.262 -7.569 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.616 4.731 -7.397 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.125 5.092 -8.241 1.00 0.00 H new ATOM 41 N ARG A 3 6.718 -1.911 -1.398 1.00 0.00 N ATOM 42 CA ARG A 3 5.509 -2.308 -0.647 1.00 0.00 C ATOM 43 C ARG A 3 5.806 -2.179 0.860 1.00 0.00 C ATOM 44 O ARG A 3 6.976 -2.185 1.212 1.00 0.00 O ATOM 45 CB ARG A 3 4.918 -3.668 -1.103 1.00 0.00 C ATOM 46 CG ARG A 3 5.773 -4.946 -1.201 1.00 0.00 C ATOM 47 CD ARG A 3 6.639 -5.093 -2.469 1.00 0.00 C ATOM 48 NE ARG A 3 5.926 -4.764 -3.730 1.00 0.00 N ATOM 49 CZ ARG A 3 5.359 -5.599 -4.586 1.00 0.00 C ATOM 50 NH1 ARG A 3 5.121 -6.848 -4.297 1.00 0.00 N ATOM 51 NH2 ARG A 3 4.986 -5.185 -5.765 1.00 0.00 N ATOM 0 H ARG A 3 7.581 -2.124 -0.897 1.00 0.00 H new ATOM 0 HA ARG A 3 4.690 -1.626 -0.875 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.094 -3.894 -0.426 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.484 -3.505 -2.090 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.429 -4.986 -0.332 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.109 -5.808 -1.139 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.511 -4.446 -2.378 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.007 -6.117 -2.528 1.00 0.00 H new ATOM 0 HE ARG A 3 5.866 -3.773 -3.965 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.374 -7.216 -3.380 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.682 -7.457 -4.988 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.131 -4.212 -6.033 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.550 -5.835 -6.419 1.00 0.00 H new ATOM 65 N PHE A 4 4.896 -1.633 1.670 1.00 0.00 N ATOM 66 CA PHE A 4 3.580 -2.220 1.981 1.00 0.00 C ATOM 67 C PHE A 4 2.444 -1.227 2.281 1.00 0.00 C ATOM 68 O PHE A 4 1.388 -1.657 2.734 1.00 0.00 O ATOM 69 CB PHE A 4 3.737 -3.171 3.192 1.00 0.00 C ATOM 70 CG PHE A 4 3.396 -4.582 2.794 1.00 0.00 C ATOM 71 CD1 PHE A 4 4.308 -5.318 2.026 1.00 0.00 C ATOM 72 CD2 PHE A 4 2.113 -5.091 3.057 1.00 0.00 C ATOM 73 CE1 PHE A 4 3.930 -6.565 1.505 1.00 0.00 C ATOM 74 CE2 PHE A 4 1.728 -6.329 2.522 1.00 0.00 C ATOM 75 CZ PHE A 4 2.638 -7.066 1.744 1.00 0.00 C ATOM 0 H PHE A 4 5.054 -0.744 2.144 1.00 0.00 H new ATOM 0 HA PHE A 4 3.275 -2.731 1.068 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.760 -3.128 3.567 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.086 -2.847 4.004 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.297 -4.928 1.836 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.424 -4.529 3.671 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.632 -7.140 0.920 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.736 -6.715 2.707 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.344 -8.019 1.329 1.00 0.00 H new ATOM 85 N ASP A 5 2.624 0.059 2.044 1.00 0.00 N ATOM 86 CA ASP A 5 1.530 1.018 2.011 1.00 0.00 C ATOM 87 C ASP A 5 0.763 1.111 0.688 1.00 0.00 C ATOM 88 O ASP A 5 -0.465 1.035 0.711 1.00 0.00 O ATOM 89 CB ASP A 5 1.979 2.392 2.456 1.00 0.00 C ATOM 90 CG ASP A 5 3.284 2.802 1.777 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.632 2.200 0.715 1.00 0.00 O ATOM 92 OD2 ASP A 5 3.991 3.613 2.373 1.00 0.00 O ATOM 0 H ASP A 5 3.539 0.473 1.867 1.00 0.00 H new ATOM 0 HA ASP A 5 0.814 0.613 2.726 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.203 3.122 2.226 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.113 2.400 3.538 1.00 0.00 H new ATOM 97 N LEU A 6 1.472 1.055 -0.458 1.00 0.00 N ATOM 98 CA LEU A 6 0.888 0.997 -1.843 1.00 0.00 C ATOM 99 C LEU A 6 -0.241 -0.015 -2.148 1.00 0.00 C ATOM 100 O LEU A 6 -0.971 0.145 -3.112 1.00 0.00 O ATOM 101 CB LEU A 6 2.011 0.908 -2.916 1.00 0.00 C ATOM 102 CG LEU A 6 2.439 -0.450 -3.542 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.437 -1.630 -2.584 1.00 0.00 C ATOM 104 CD2 LEU A 6 1.658 -0.895 -4.789 1.00 0.00 C ATOM 0 H LEU A 6 2.492 1.048 -0.462 1.00 0.00 H new ATOM 0 HA LEU A 6 0.353 1.945 -1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.712 1.555 -3.740 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.905 1.348 -2.474 1.00 0.00 H new ATOM 0 HG LEU A 6 3.460 -0.199 -3.830 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.749 -2.530 -3.114 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.128 -1.434 -1.764 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.433 -1.774 -2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.043 -1.853 -5.137 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.602 -0.997 -4.540 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.774 -0.150 -5.576 1.00 0.00 H new ATOM 116 N LEU A 7 -0.492 -0.969 -1.236 1.00 0.00 N ATOM 117 CA LEU A 7 -1.610 -1.932 -1.269 1.00 0.00 C ATOM 118 C LEU A 7 -2.655 -1.763 -0.131 1.00 0.00 C ATOM 119 O LEU A 7 -3.809 -2.131 -0.333 1.00 0.00 O ATOM 120 CB LEU A 7 -1.067 -3.374 -1.480 1.00 0.00 C ATOM 121 CG LEU A 7 -0.648 -4.205 -0.253 1.00 0.00 C ATOM 122 CD1 LEU A 7 0.110 -3.412 0.804 1.00 0.00 C ATOM 123 CD2 LEU A 7 -1.839 -4.943 0.357 1.00 0.00 C ATOM 0 H LEU A 7 0.104 -1.097 -0.418 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.222 -1.698 -2.140 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.832 -3.938 -2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.203 -3.306 -2.141 1.00 0.00 H new ATOM 0 HG LEU A 7 0.060 -4.943 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.369 -4.068 1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.021 -3.002 0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.517 -2.597 1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.507 -5.519 1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.593 -4.221 0.671 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.269 -5.616 -0.385 1.00 0.00 H new ATOM 135 N LYS A 8 -2.405 -0.909 0.879 1.00 0.00 N ATOM 136 CA LYS A 8 -3.487 -0.247 1.653 1.00 0.00 C ATOM 137 C LYS A 8 -4.157 0.813 0.772 1.00 0.00 C ATOM 138 O LYS A 8 -5.380 0.847 0.713 1.00 0.00 O ATOM 139 CB LYS A 8 -2.999 0.407 2.969 1.00 0.00 C ATOM 140 CG LYS A 8 -2.015 -0.394 3.836 1.00 0.00 C ATOM 141 CD LYS A 8 -2.293 -1.906 3.928 1.00 0.00 C ATOM 142 CE LYS A 8 -1.469 -2.612 5.014 1.00 0.00 C ATOM 143 NZ LYS A 8 -0.047 -2.186 5.014 1.00 0.00 N ATOM 0 H LYS A 8 -1.464 -0.657 1.183 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.193 -1.026 1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.529 1.358 2.718 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.875 0.635 3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.009 -0.250 3.441 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.024 0.022 4.844 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.353 -2.062 4.128 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.080 -2.367 2.963 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.907 -2.405 5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.522 -3.690 4.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.536 -2.924 5.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.271 -2.036 4.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.050 -1.299 5.549 1.00 0.00 H new ATOM 157 N ARG A 9 -3.383 1.400 -0.149 1.00 0.00 N ATOM 158 CA ARG A 9 -3.873 2.196 -1.291 1.00 0.00 C ATOM 159 C ARG A 9 -4.675 1.391 -2.332 1.00 0.00 C ATOM 160 O ARG A 9 -5.370 2.000 -3.132 1.00 0.00 O ATOM 161 CB ARG A 9 -2.688 2.960 -1.909 1.00 0.00 C ATOM 162 CG ARG A 9 -3.105 3.927 -3.032 1.00 0.00 C ATOM 163 CD ARG A 9 -2.106 5.077 -3.232 1.00 0.00 C ATOM 164 NE ARG A 9 -1.287 4.934 -4.457 1.00 0.00 N ATOM 165 CZ ARG A 9 -0.982 5.900 -5.311 1.00 0.00 C ATOM 166 NH1 ARG A 9 -1.436 7.116 -5.190 1.00 0.00 N ATOM 167 NH2 ARG A 9 -0.187 5.667 -6.317 1.00 0.00 N ATOM 0 H ARG A 9 -2.365 1.335 -0.123 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.605 2.908 -0.909 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.179 3.522 -1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.969 2.243 -2.305 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.204 3.372 -3.965 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.087 4.341 -2.802 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.652 6.020 -3.276 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.446 5.131 -2.366 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.923 4.004 -4.663 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.053 7.355 -4.414 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.175 7.828 -5.872 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.206 4.735 -6.452 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.043 6.416 -6.970 1.00 0.00 H new ATOM 181 N ILE A 10 -4.657 0.056 -2.275 1.00 0.00 N ATOM 182 CA ILE A 10 -5.535 -0.815 -3.081 1.00 0.00 C ATOM 183 C ILE A 10 -6.801 -1.206 -2.295 1.00 0.00 C ATOM 184 O ILE A 10 -7.890 -1.217 -2.858 1.00 0.00 O ATOM 185 CB ILE A 10 -4.737 -2.030 -3.621 1.00 0.00 C ATOM 186 CG1 ILE A 10 -3.673 -1.543 -4.637 1.00 0.00 C ATOM 187 CG2 ILE A 10 -5.649 -3.080 -4.281 1.00 0.00 C ATOM 188 CD1 ILE A 10 -2.612 -2.587 -5.007 1.00 0.00 C ATOM 0 H ILE A 10 -4.027 -0.462 -1.662 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.889 -0.264 -3.953 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.252 -2.510 -2.771 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.180 -1.222 -5.547 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.172 -0.667 -4.225 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.044 -3.911 -4.643 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.369 -3.447 -3.550 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.180 -2.626 -5.118 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.911 -2.156 -5.722 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.073 -2.892 -4.110 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.096 -3.456 -5.452 1.00 0.00 H new ATOM 200 N LEU A 11 -6.705 -1.323 -0.964 1.00 0.00 N ATOM 201 CA LEU A 11 -7.846 -1.620 -0.081 1.00 0.00 C ATOM 202 C LEU A 11 -8.707 -0.379 0.271 1.00 0.00 C ATOM 203 O LEU A 11 -9.833 -0.522 0.744 1.00 0.00 O ATOM 204 CB LEU A 11 -7.333 -2.476 1.110 1.00 0.00 C ATOM 205 CG LEU A 11 -7.350 -1.837 2.519 1.00 0.00 C ATOM 206 CD1 LEU A 11 -8.613 -2.248 3.285 1.00 0.00 C ATOM 207 CD2 LEU A 11 -6.141 -2.237 3.383 1.00 0.00 C ATOM 0 H LEU A 11 -5.824 -1.213 -0.462 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.583 -2.225 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.930 -3.387 1.149 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.308 -2.775 0.890 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.319 -0.761 2.347 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.605 -1.788 4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.495 -1.916 2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.638 -3.333 3.390 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.215 -1.755 4.358 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.129 -3.319 3.514 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.221 -1.921 2.891 1.00 0.00 H new ATOM 219 N LYS A 12 -8.220 0.850 0.028 1.00 0.00 N ATOM 220 CA LYS A 12 -9.000 2.100 0.130 1.00 0.00 C ATOM 221 C LYS A 12 -9.164 2.716 -1.272 1.00 0.00 C ATOM 222 O LYS A 12 -8.472 3.680 -1.604 1.00 0.00 O ATOM 223 CB LYS A 12 -8.384 3.087 1.157 1.00 0.00 C ATOM 224 CG LYS A 12 -7.886 2.497 2.493 1.00 0.00 C ATOM 225 CD LYS A 12 -8.939 1.744 3.316 1.00 0.00 C ATOM 226 CE LYS A 12 -10.020 2.676 3.879 1.00 0.00 C ATOM 227 NZ LYS A 12 -11.373 2.080 3.749 1.00 0.00 N ATOM 0 H LYS A 12 -7.252 1.008 -0.251 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.993 1.870 0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.546 3.593 0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.130 3.849 1.382 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.059 1.818 2.284 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.486 3.308 3.102 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.408 0.984 2.692 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.449 1.223 4.138 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.812 2.884 4.929 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.989 3.630 3.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.080 2.735 4.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.580 1.905 2.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.408 1.182 4.272 1.00 0.00 H new