USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 4 LYS NZ :NH3+ -123:sc= 0.946 (180deg=-0.432) USER MOD Single : A 5 THR OG1 : rot 180:sc= -3.36! USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= 0.0048 (180deg=0.000554) 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 13 N LEU A 2 -1.976 3.493 1.657 1.00 0.00 N ATOM 14 CA LEU A 2 -3.151 3.747 0.762 1.00 0.00 C ATOM 15 C LEU A 2 -2.807 4.255 -0.625 1.00 0.00 C ATOM 16 O LEU A 2 -3.702 4.467 -1.420 1.00 0.00 O ATOM 17 CB LEU A 2 -4.091 4.749 1.445 1.00 0.00 C ATOM 18 CG LEU A 2 -3.473 5.554 2.620 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.534 4.745 3.916 1.00 0.00 C ATOM 20 CD2 LEU A 2 -2.025 5.973 2.321 1.00 0.00 C ATOM 0 HA LEU A 2 -3.623 2.776 0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.450 5.453 0.694 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.961 4.208 1.817 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.064 6.462 2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.096 5.325 4.728 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.573 4.515 4.153 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.976 3.817 3.792 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.627 6.534 3.166 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.416 5.084 2.156 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.004 6.598 1.428 1.00 0.00 H new ATOM 32 N TRP A 3 -1.567 4.402 -0.941 1.00 0.00 N ATOM 33 CA TRP A 3 -1.182 4.868 -2.308 1.00 0.00 C ATOM 34 C TRP A 3 0.328 5.121 -2.367 1.00 0.00 C ATOM 35 O TRP A 3 0.938 5.043 -3.416 1.00 0.00 O ATOM 36 CB TRP A 3 -1.983 6.141 -2.539 1.00 0.00 C ATOM 37 CG TRP A 3 -1.563 7.177 -1.548 1.00 0.00 C ATOM 38 CD1 TRP A 3 -0.365 7.805 -1.528 1.00 0.00 C ATOM 39 CD2 TRP A 3 -2.316 7.696 -0.424 1.00 0.00 C ATOM 40 NE1 TRP A 3 -0.323 8.645 -0.435 1.00 0.00 N ATOM 41 CE2 TRP A 3 -1.506 8.618 0.272 1.00 0.00 C ATOM 42 CE3 TRP A 3 -3.610 7.450 0.061 1.00 0.00 C ATOM 43 CZ2 TRP A 3 -1.957 9.266 1.413 1.00 0.00 C ATOM 44 CZ3 TRP A 3 -4.075 8.111 1.207 1.00 0.00 C ATOM 45 CH2 TRP A 3 -3.248 9.014 1.886 1.00 0.00 C ATOM 0 H TRP A 3 -0.785 4.220 -0.312 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.397 4.131 -3.082 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.823 6.506 -3.554 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.049 5.937 -2.439 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.428 7.671 -2.249 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.484 9.216 -0.181 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.251 6.748 -0.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.314 9.961 1.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.076 7.923 1.567 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.607 9.515 2.773 1.00 0.00 H new ATOM 56 N LYS A 4 0.928 5.375 -1.232 1.00 0.00 N ATOM 57 CA LYS A 4 2.413 5.555 -1.163 1.00 0.00 C ATOM 58 C LYS A 4 2.991 4.358 -0.369 1.00 0.00 C ATOM 59 O LYS A 4 4.178 4.263 -0.120 1.00 0.00 O ATOM 60 CB LYS A 4 2.626 6.899 -0.435 1.00 0.00 C ATOM 61 CG LYS A 4 3.093 6.683 1.014 1.00 0.00 C ATOM 62 CD LYS A 4 2.432 7.718 1.928 1.00 0.00 C ATOM 63 CE LYS A 4 1.041 7.224 2.348 1.00 0.00 C ATOM 64 NZ LYS A 4 0.516 8.277 3.265 1.00 0.00 N ATOM 0 H LYS A 4 0.447 5.467 -0.337 1.00 0.00 H new ATOM 0 HA LYS A 4 2.910 5.578 -2.133 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.365 7.493 -0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.696 7.468 -0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.836 5.676 1.343 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.178 6.771 1.074 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.050 7.886 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.348 8.674 1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.391 7.094 1.483 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.100 6.258 2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.276 7.850 4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.241 9.010 3.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.336 8.706 2.850 1.00 0.00 H new ATOM 78 N THR A 5 2.112 3.468 0.048 1.00 0.00 N ATOM 79 CA THR A 5 2.487 2.271 0.867 1.00 0.00 C ATOM 80 C THR A 5 1.454 1.150 0.633 1.00 0.00 C ATOM 81 O THR A 5 1.793 -0.013 0.600 1.00 0.00 O ATOM 82 CB THR A 5 2.423 2.804 2.308 1.00 0.00 C ATOM 83 OG1 THR A 5 2.181 1.744 3.214 1.00 0.00 O ATOM 84 CG2 THR A 5 1.300 3.846 2.430 1.00 0.00 C ATOM 0 H THR A 5 1.115 3.530 -0.156 1.00 0.00 H new ATOM 0 HA THR A 5 3.461 1.847 0.625 1.00 0.00 H new ATOM 0 HB THR A 5 3.379 3.268 2.550 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.144 2.097 4.128 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.260 4.220 3.453 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.496 4.674 1.749 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.346 3.384 2.175 1.00 0.00 H new ATOM 92 N LEU A 6 0.203 1.509 0.446 1.00 0.00 N ATOM 93 CA LEU A 6 -0.877 0.504 0.173 1.00 0.00 C ATOM 94 C LEU A 6 -0.572 -0.266 -1.103 1.00 0.00 C ATOM 95 O LEU A 6 -1.048 -1.346 -1.299 1.00 0.00 O ATOM 96 CB LEU A 6 -2.116 1.361 -0.017 1.00 0.00 C ATOM 97 CG LEU A 6 -3.086 0.787 -1.056 1.00 0.00 C ATOM 98 CD1 LEU A 6 -4.499 0.842 -0.491 1.00 0.00 C ATOM 99 CD2 LEU A 6 -3.027 1.636 -2.330 1.00 0.00 C ATOM 0 H LEU A 6 -0.120 2.476 0.472 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.983 -0.235 0.967 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.632 1.461 0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.815 2.363 -0.323 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.812 -0.242 -1.288 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.199 0.436 -1.221 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.548 0.253 0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.763 1.876 -0.271 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.716 1.230 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.309 2.663 -2.097 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.013 1.621 -2.731 1.00 0.00 H new ATOM 111 N LEU A 7 0.236 0.296 -1.950 1.00 0.00 N ATOM 112 CA LEU A 7 0.624 -0.388 -3.224 1.00 0.00 C ATOM 113 C LEU A 7 1.578 -1.494 -2.823 1.00 0.00 C ATOM 114 O LEU A 7 1.542 -2.601 -3.322 1.00 0.00 O ATOM 115 CB LEU A 7 1.346 0.641 -4.130 1.00 0.00 C ATOM 116 CG LEU A 7 0.882 2.088 -3.869 1.00 0.00 C ATOM 117 CD1 LEU A 7 -0.624 2.128 -3.572 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.657 2.660 -2.671 1.00 0.00 C ATOM 0 H LEU A 7 0.655 1.216 -1.817 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.232 -0.788 -3.767 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.421 0.573 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.167 0.389 -5.175 1.00 0.00 H new ATOM 0 HG LEU A 7 1.077 2.687 -4.759 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.932 3.158 -3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.174 1.730 -4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.837 1.525 -2.689 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.332 3.683 -2.483 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.465 2.050 -1.788 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.724 2.653 -2.891 1.00 0.00 H new ATOM 130 N LYS A 8 2.391 -1.198 -1.852 1.00 0.00 N ATOM 131 CA LYS A 8 3.294 -2.214 -1.308 1.00 0.00 C ATOM 132 C LYS A 8 2.425 -3.151 -0.474 1.00 0.00 C ATOM 133 O LYS A 8 2.644 -4.344 -0.399 1.00 0.00 O ATOM 134 CB LYS A 8 4.298 -1.429 -0.450 1.00 0.00 C ATOM 135 CG LYS A 8 5.525 -1.077 -1.288 1.00 0.00 C ATOM 136 CD LYS A 8 5.097 -0.190 -2.460 1.00 0.00 C ATOM 137 CE LYS A 8 4.634 1.174 -1.940 1.00 0.00 C ATOM 138 NZ LYS A 8 5.865 2.013 -1.865 1.00 0.00 N ATOM 0 H LYS A 8 2.461 -0.280 -1.414 1.00 0.00 H new ATOM 0 HA LYS A 8 3.831 -2.809 -2.047 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.833 -0.520 -0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.594 -2.022 0.415 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.262 -0.559 -0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.000 -1.985 -1.658 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.929 -0.062 -3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.291 -0.670 -3.015 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.897 1.619 -2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.163 1.081 -0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.661 2.882 -1.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.619 1.481 -1.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.175 2.262 -2.826 1.00 0.00 H new ATOM 152 N LYS A 9 1.390 -2.588 0.094 1.00 0.00 N ATOM 153 CA LYS A 9 0.400 -3.362 0.874 1.00 0.00 C ATOM 154 C LYS A 9 -0.728 -3.764 -0.037 1.00 0.00 C ATOM 155 O LYS A 9 -1.813 -4.082 0.409 1.00 0.00 O ATOM 156 CB LYS A 9 -0.147 -2.363 1.875 1.00 0.00 C ATOM 157 CG LYS A 9 0.572 -2.519 3.209 1.00 0.00 C ATOM 158 CD LYS A 9 2.042 -2.143 3.028 1.00 0.00 C ATOM 159 CE LYS A 9 2.330 -0.852 3.786 1.00 0.00 C ATOM 160 NZ LYS A 9 3.014 -1.275 5.040 1.00 0.00 N ATOM 0 H LYS A 9 1.191 -1.589 0.042 1.00 0.00 H new ATOM 0 HA LYS A 9 0.829 -4.252 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.016 -1.349 1.498 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.218 -2.518 2.009 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.110 -1.881 3.963 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.487 -3.546 3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.682 -2.945 3.396 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.269 -2.015 1.970 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.962 -0.185 3.200 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.410 -0.310 4.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.242 -0.436 5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.387 -1.903 5.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.891 -1.781 4.803 1.00 0.00 H new ATOM 174 N VAL A 10 -0.505 -3.695 -1.308 1.00 0.00 N ATOM 175 CA VAL A 10 -1.585 -4.009 -2.233 1.00 0.00 C ATOM 176 C VAL A 10 -1.535 -5.492 -2.589 1.00 0.00 C ATOM 177 O VAL A 10 -2.555 -6.122 -2.806 1.00 0.00 O ATOM 178 CB VAL A 10 -1.330 -3.111 -3.419 1.00 0.00 C ATOM 179 CG1 VAL A 10 -1.330 -3.931 -4.703 1.00 0.00 C ATOM 180 CG2 VAL A 10 -2.444 -2.064 -3.441 1.00 0.00 C ATOM 0 H VAL A 10 0.382 -3.434 -1.737 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.582 -3.839 -1.827 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.357 -2.625 -3.342 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.145 -3.275 -5.554 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.547 -4.688 -4.652 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.298 -4.418 -4.824 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.296 -1.393 -4.287 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.409 -2.561 -3.537 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.423 -1.490 -2.514 1.00 0.00 H new ATOM 190 N LEU A 11 -0.347 -6.064 -2.606 1.00 0.00 N ATOM 191 CA LEU A 11 -0.226 -7.523 -2.888 1.00 0.00 C ATOM 192 C LEU A 11 -1.129 -8.231 -1.876 1.00 0.00 C ATOM 193 O LEU A 11 -1.821 -9.185 -2.185 1.00 0.00 O ATOM 194 CB LEU A 11 1.252 -7.886 -2.649 1.00 0.00 C ATOM 195 CG LEU A 11 2.211 -7.086 -3.567 1.00 0.00 C ATOM 196 CD1 LEU A 11 1.470 -6.442 -4.747 1.00 0.00 C ATOM 197 CD2 LEU A 11 2.903 -5.984 -2.757 1.00 0.00 C ATOM 0 H LEU A 11 0.535 -5.580 -2.437 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.516 -7.805 -3.900 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.507 -7.694 -1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.394 -8.953 -2.821 1.00 0.00 H new ATOM 0 HG LEU A 11 2.944 -7.788 -3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.179 -5.891 -5.365 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.994 -7.219 -5.345 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.710 -5.758 -4.370 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.576 -5.424 -3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.152 -5.310 -2.344 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.473 -6.434 -1.944 1.00 0.00 H new ATOM 209 N LYS A 12 -1.163 -7.693 -0.680 1.00 0.00 N ATOM 210 CA LYS A 12 -2.065 -8.231 0.383 1.00 0.00 C ATOM 211 C LYS A 12 -3.360 -7.391 0.397 1.00 0.00 C ATOM 212 O LYS A 12 -4.398 -7.836 0.847 1.00 0.00 O ATOM 213 CB LYS A 12 -1.289 -8.095 1.703 1.00 0.00 C ATOM 214 CG LYS A 12 -0.858 -6.637 1.930 1.00 0.00 C ATOM 215 CD LYS A 12 -0.269 -6.489 3.336 1.00 0.00 C ATOM 216 CE LYS A 12 1.239 -6.755 3.289 1.00 0.00 C ATOM 217 NZ LYS A 12 1.652 -6.911 4.713 1.00 0.00 N ATOM 0 H LYS A 12 -0.597 -6.894 -0.394 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.347 -9.271 0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.911 -8.429 2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.411 -8.740 1.683 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.120 -6.345 1.183 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.713 -5.972 1.811 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.460 -5.486 3.718 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.751 -7.188 4.019 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.463 -7.653 2.713 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.770 -5.931 2.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.674 -7.096 4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.434 -6.039 5.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.136 -7.708 5.139 1.00 0.00 H new ATOM 231 N ALA A 13 -3.283 -6.183 -0.138 1.00 0.00 N ATOM 232 CA ALA A 13 -4.448 -5.251 -0.241 1.00 0.00 C ATOM 233 C ALA A 13 -5.082 -4.926 1.128 1.00 0.00 C ATOM 234 O ALA A 13 -6.125 -4.300 1.193 1.00 0.00 O ATOM 235 CB ALA A 13 -5.431 -5.981 -1.142 1.00 0.00 C ATOM 0 H ALA A 13 -2.419 -5.799 -0.521 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.146 -4.281 -0.636 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.324 -5.370 -1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.968 -6.166 -2.111 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.707 -6.931 -0.685 1.00 0.00 H new