USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 136 hydrogens (2 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 ALA N :NH3+ -172:sc= -1.27 (180deg=-1.51) USER MOD Single : A 4 LYS NZ :NH3+ -153:sc= -0.0454 (180deg=-0.601) USER MOD Single : A 5 THR OG1 : rot 130:sc= -3.65! USER MOD Single : A 8 LYS NZ :NH3+ -122:sc= -0.0146 (180deg=-0.182) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.665 3.411 4.618 1.00 0.00 N ATOM 2 CA ALA A 1 -0.834 2.377 3.555 1.00 0.00 C ATOM 3 C ALA A 1 -2.051 2.689 2.666 1.00 0.00 C ATOM 4 O ALA A 1 -3.114 2.130 2.870 1.00 0.00 O ATOM 5 CB ALA A 1 -1.057 1.070 4.321 1.00 0.00 C ATOM 0 H1 ALA A 1 0.235 3.253 5.116 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.660 4.357 4.185 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.452 3.344 5.295 1.00 0.00 H new ATOM 0 HA ALA A 1 0.028 2.333 2.890 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.191 0.252 3.613 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.192 0.866 4.952 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.947 1.161 4.944 1.00 0.00 H new ATOM 13 N LEU A 2 -1.924 3.555 1.661 1.00 0.00 N ATOM 14 CA LEU A 2 -3.112 3.826 0.790 1.00 0.00 C ATOM 15 C LEU A 2 -2.785 4.303 -0.612 1.00 0.00 C ATOM 16 O LEU A 2 -3.689 4.510 -1.397 1.00 0.00 O ATOM 17 CB LEU A 2 -4.013 4.863 1.479 1.00 0.00 C ATOM 18 CG LEU A 2 -3.351 5.664 2.630 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.396 4.870 3.935 1.00 0.00 C ATOM 20 CD2 LEU A 2 -1.904 6.050 2.291 1.00 0.00 C ATOM 0 H LEU A 2 -1.073 4.064 1.422 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.614 2.866 0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.367 5.568 0.727 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.890 4.351 1.874 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.921 6.584 2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.926 5.450 4.730 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.433 4.664 4.200 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.861 3.929 3.807 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.473 6.610 3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.318 5.148 2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.893 6.667 1.392 1.00 0.00 H new ATOM 32 N TRP A 3 -1.548 4.429 -0.950 1.00 0.00 N ATOM 33 CA TRP A 3 -1.182 4.867 -2.330 1.00 0.00 C ATOM 34 C TRP A 3 0.329 5.093 -2.421 1.00 0.00 C ATOM 35 O TRP A 3 0.919 4.981 -3.478 1.00 0.00 O ATOM 36 CB TRP A 3 -1.967 6.149 -2.564 1.00 0.00 C ATOM 37 CG TRP A 3 -1.494 7.197 -1.609 1.00 0.00 C ATOM 38 CD1 TRP A 3 -0.285 7.802 -1.643 1.00 0.00 C ATOM 39 CD2 TRP A 3 -2.195 7.749 -0.467 1.00 0.00 C ATOM 40 NE1 TRP A 3 -0.185 8.657 -0.566 1.00 0.00 N ATOM 41 CE2 TRP A 3 -1.341 8.665 0.183 1.00 0.00 C ATOM 42 CE3 TRP A 3 -3.474 7.537 0.070 1.00 0.00 C ATOM 43 CZ2 TRP A 3 -1.738 9.341 1.329 1.00 0.00 C ATOM 44 CZ3 TRP A 3 -3.884 8.224 1.221 1.00 0.00 C ATOM 45 CH2 TRP A 3 -3.014 9.122 1.854 1.00 0.00 C ATOM 0 H TRP A 3 -0.757 4.248 -0.331 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.423 4.123 -3.089 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.833 6.489 -3.591 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.033 5.967 -2.425 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.477 7.642 -2.391 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.642 9.214 -0.351 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.147 6.840 -0.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.064 10.033 1.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.874 8.061 1.621 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.329 9.644 2.746 1.00 0.00 H new ATOM 56 N LYS A 4 0.955 5.360 -1.301 1.00 0.00 N ATOM 57 CA LYS A 4 2.444 5.516 -1.268 1.00 0.00 C ATOM 58 C LYS A 4 3.017 4.336 -0.444 1.00 0.00 C ATOM 59 O LYS A 4 4.205 4.239 -0.200 1.00 0.00 O ATOM 60 CB LYS A 4 2.699 6.882 -0.597 1.00 0.00 C ATOM 61 CG LYS A 4 3.126 6.717 0.870 1.00 0.00 C ATOM 62 CD LYS A 4 2.412 7.762 1.731 1.00 0.00 C ATOM 63 CE LYS A 4 1.033 7.234 2.151 1.00 0.00 C ATOM 64 NZ LYS A 4 1.162 6.919 3.603 1.00 0.00 N ATOM 0 H LYS A 4 0.494 5.478 -0.399 1.00 0.00 H new ATOM 0 HA LYS A 4 2.920 5.496 -2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.474 7.419 -1.145 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.795 7.488 -0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.882 5.714 1.220 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.206 6.832 0.961 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.009 7.989 2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.301 8.692 1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.256 7.979 1.977 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.759 6.348 1.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.487 6.170 3.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.130 6.595 3.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.960 7.772 4.163 1.00 0.00 H new ATOM 78 N THR A 5 2.135 3.459 -0.005 1.00 0.00 N ATOM 79 CA THR A 5 2.508 2.274 0.834 1.00 0.00 C ATOM 80 C THR A 5 1.459 1.164 0.632 1.00 0.00 C ATOM 81 O THR A 5 1.784 -0.003 0.596 1.00 0.00 O ATOM 82 CB THR A 5 2.474 2.823 2.268 1.00 0.00 C ATOM 83 OG1 THR A 5 2.238 1.770 3.185 1.00 0.00 O ATOM 84 CG2 THR A 5 1.364 3.875 2.400 1.00 0.00 C ATOM 0 H THR A 5 1.137 3.523 -0.204 1.00 0.00 H new ATOM 0 HA THR A 5 3.476 1.839 0.587 1.00 0.00 H new ATOM 0 HB THR A 5 3.436 3.284 2.490 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.904 1.806 3.903 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.346 4.259 3.420 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.555 4.694 1.707 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.401 3.419 2.167 1.00 0.00 H new ATOM 92 N LEU A 6 0.207 1.537 0.470 1.00 0.00 N ATOM 93 CA LEU A 6 -0.890 0.543 0.225 1.00 0.00 C ATOM 94 C LEU A 6 -0.602 -0.253 -1.039 1.00 0.00 C ATOM 95 O LEU A 6 -1.091 -1.329 -1.209 1.00 0.00 O ATOM 96 CB LEU A 6 -2.118 1.411 0.024 1.00 0.00 C ATOM 97 CG LEU A 6 -3.102 0.820 -0.993 1.00 0.00 C ATOM 98 CD1 LEU A 6 -4.507 0.895 -0.415 1.00 0.00 C ATOM 99 CD2 LEU A 6 -3.058 1.641 -2.284 1.00 0.00 C ATOM 0 H LEU A 6 -0.105 2.508 0.498 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.002 -0.177 1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.625 1.542 0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.807 2.401 -0.310 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.832 -0.214 -1.206 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.217 0.478 -1.129 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.549 0.326 0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.763 1.935 -0.215 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.757 1.221 -3.007 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.335 2.673 -2.069 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.050 1.615 -2.698 1.00 0.00 H new ATOM 111 N LEU A 7 0.202 0.288 -1.904 1.00 0.00 N ATOM 112 CA LEU A 7 0.570 -0.422 -3.169 1.00 0.00 C ATOM 113 C LEU A 7 1.523 -1.526 -2.758 1.00 0.00 C ATOM 114 O LEU A 7 1.475 -2.641 -3.241 1.00 0.00 O ATOM 115 CB LEU A 7 1.281 0.582 -4.109 1.00 0.00 C ATOM 116 CG LEU A 7 0.836 2.037 -3.866 1.00 0.00 C ATOM 117 CD1 LEU A 7 -0.668 2.094 -3.556 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.627 2.616 -2.684 1.00 0.00 C ATOM 0 H LEU A 7 0.630 1.207 -1.792 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.296 -0.827 -3.693 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.359 0.507 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.077 0.312 -5.145 1.00 0.00 H new ATOM 0 HG LEU A 7 1.029 2.623 -4.765 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.966 3.129 -3.387 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.229 1.688 -4.398 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.878 1.506 -2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.316 3.646 -2.508 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.435 2.021 -1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.692 2.593 -2.913 1.00 0.00 H new ATOM 130 N LYS A 8 2.350 -1.221 -1.800 1.00 0.00 N ATOM 131 CA LYS A 8 3.250 -2.238 -1.257 1.00 0.00 C ATOM 132 C LYS A 8 2.372 -3.165 -0.416 1.00 0.00 C ATOM 133 O LYS A 8 2.582 -4.357 -0.333 1.00 0.00 O ATOM 134 CB LYS A 8 4.268 -1.456 -0.408 1.00 0.00 C ATOM 135 CG LYS A 8 5.485 -1.107 -1.263 1.00 0.00 C ATOM 136 CD LYS A 8 5.044 -0.223 -2.433 1.00 0.00 C ATOM 137 CE LYS A 8 4.553 1.128 -1.909 1.00 0.00 C ATOM 138 NZ LYS A 8 5.785 1.881 -1.535 1.00 0.00 N ATOM 0 H LYS A 8 2.432 -0.298 -1.374 1.00 0.00 H new ATOM 0 HA LYS A 8 3.782 -2.840 -1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.811 -0.546 -0.019 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.574 -2.052 0.452 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.230 -0.588 -0.661 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.955 -2.017 -1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.876 -0.075 -3.122 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.250 -0.716 -2.993 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.983 1.661 -2.670 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.895 1.000 -1.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.738 2.146 -0.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.620 1.283 -1.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.857 2.740 -2.117 1.00 0.00 H new ATOM 152 N LYS A 9 1.338 -2.591 0.152 1.00 0.00 N ATOM 153 CA LYS A 9 0.341 -3.357 0.936 1.00 0.00 C ATOM 154 C LYS A 9 -0.789 -3.777 0.027 1.00 0.00 C ATOM 155 O LYS A 9 -1.851 -4.158 0.479 1.00 0.00 O ATOM 156 CB LYS A 9 -0.202 -2.345 1.928 1.00 0.00 C ATOM 157 CG LYS A 9 0.499 -2.513 3.271 1.00 0.00 C ATOM 158 CD LYS A 9 1.963 -2.100 3.124 1.00 0.00 C ATOM 159 CE LYS A 9 2.204 -0.814 3.906 1.00 0.00 C ATOM 160 NZ LYS A 9 2.681 -1.246 5.251 1.00 0.00 N ATOM 0 H LYS A 9 1.146 -1.591 0.097 1.00 0.00 H new ATOM 0 HA LYS A 9 0.766 -4.245 1.404 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.049 -1.334 1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.277 -2.481 2.049 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.010 -1.902 4.030 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.432 -3.549 3.604 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.615 -2.892 3.493 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.207 -1.951 2.072 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.945 -0.187 3.410 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.290 -0.226 3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.865 -0.409 5.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.954 -1.835 5.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.557 -1.797 5.148 1.00 0.00 H new ATOM 174 N VAL A 10 -0.589 -3.662 -1.245 1.00 0.00 N ATOM 175 CA VAL A 10 -1.659 -3.999 -2.174 1.00 0.00 C ATOM 176 C VAL A 10 -1.546 -5.478 -2.540 1.00 0.00 C ATOM 177 O VAL A 10 -2.538 -6.162 -2.713 1.00 0.00 O ATOM 178 CB VAL A 10 -1.417 -3.087 -3.352 1.00 0.00 C ATOM 179 CG1 VAL A 10 -1.495 -3.881 -4.648 1.00 0.00 C ATOM 180 CG2 VAL A 10 -2.487 -1.997 -3.325 1.00 0.00 C ATOM 0 H VAL A 10 0.280 -3.346 -1.675 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.665 -3.862 -1.777 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.425 -2.638 -3.294 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.319 -3.216 -5.493 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.738 -4.666 -4.640 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.483 -4.331 -4.740 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.338 -1.320 -4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.474 -2.454 -3.397 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.413 -1.438 -2.392 1.00 0.00 H new ATOM 190 N LEU A 11 -0.326 -5.972 -2.624 1.00 0.00 N ATOM 191 CA LEU A 11 -0.119 -7.429 -2.924 1.00 0.00 C ATOM 192 C LEU A 11 -1.018 -8.205 -1.961 1.00 0.00 C ATOM 193 O LEU A 11 -1.678 -9.159 -2.326 1.00 0.00 O ATOM 194 CB LEU A 11 1.371 -7.787 -2.684 1.00 0.00 C ATOM 195 CG LEU A 11 2.141 -6.656 -1.988 1.00 0.00 C ATOM 196 CD1 LEU A 11 3.311 -7.247 -1.208 1.00 0.00 C ATOM 197 CD2 LEU A 11 2.671 -5.670 -3.041 1.00 0.00 C ATOM 0 H LEU A 11 0.529 -5.431 -2.498 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.366 -7.672 -3.957 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.431 -8.691 -2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.846 -8.012 -3.639 1.00 0.00 H new ATOM 0 HG LEU A 11 1.475 -6.130 -1.304 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.860 -6.446 -0.713 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.934 -7.945 -0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.976 -7.773 -1.893 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.217 -4.867 -2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.337 -6.193 -3.727 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.835 -5.249 -3.599 1.00 0.00 H new ATOM 209 N LYS A 12 -1.090 -7.727 -0.739 1.00 0.00 N ATOM 210 CA LYS A 12 -2.003 -8.343 0.276 1.00 0.00 C ATOM 211 C LYS A 12 -3.336 -7.568 0.255 1.00 0.00 C ATOM 212 O LYS A 12 -4.376 -8.083 0.616 1.00 0.00 O ATOM 213 CB LYS A 12 -1.291 -8.196 1.632 1.00 0.00 C ATOM 214 CG LYS A 12 -1.152 -6.713 2.006 1.00 0.00 C ATOM 215 CD LYS A 12 -0.581 -6.581 3.422 1.00 0.00 C ATOM 216 CE LYS A 12 0.872 -7.066 3.443 1.00 0.00 C ATOM 217 NZ LYS A 12 1.433 -6.561 4.730 1.00 0.00 N ATOM 0 H LYS A 12 -0.551 -6.930 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.219 -9.393 0.078 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.853 -8.721 2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.306 -8.660 1.585 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.499 -6.209 1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.124 -6.223 1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.632 -5.543 3.749 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.179 -7.165 4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.925 -8.153 3.390 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.429 -6.677 2.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.427 -6.855 4.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.376 -5.523 4.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.888 -6.953 5.524 1.00 0.00 H new ATOM 231 N ALA A 13 -3.284 -6.328 -0.205 1.00 0.00 N ATOM 232 CA ALA A 13 -4.479 -5.450 -0.329 1.00 0.00 C ATOM 233 C ALA A 13 -5.133 -5.169 1.032 1.00 0.00 C ATOM 234 O ALA A 13 -4.991 -5.932 1.967 1.00 0.00 O ATOM 235 CB ALA A 13 -5.411 -6.221 -1.245 1.00 0.00 C ATOM 0 H ALA A 13 -2.418 -5.883 -0.509 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.224 -4.466 -0.722 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.327 -5.650 -1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.923 -6.386 -2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.654 -7.182 -0.792 1.00 0.00 H new HETATM 241 N NH2 A 14 -5.850 -4.089 1.179 1.00 0.00 N TER 244 NH2 A 14