USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -3.17! (180deg=-3.52!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -158:sc= -0.689 (180deg=-2.66!) USER MOD ----------------------------------------------------------------- ATOM 11 N LEU A 2 0.660 5.532 4.031 1.00 0.00 N ATOM 12 CA LEU A 2 0.594 4.209 4.752 1.00 0.00 C ATOM 13 C LEU A 2 0.039 3.093 3.867 1.00 0.00 C ATOM 14 O LEU A 2 -0.866 2.378 4.253 1.00 0.00 O ATOM 15 CB LEU A 2 -0.303 4.417 5.980 1.00 0.00 C ATOM 16 CG LEU A 2 0.208 3.562 7.139 1.00 0.00 C ATOM 17 CD1 LEU A 2 0.360 2.110 6.677 1.00 0.00 C ATOM 18 CD2 LEU A 2 1.567 4.094 7.599 1.00 0.00 C ATOM 0 HA LEU A 2 1.598 3.895 5.037 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.308 5.469 6.265 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.332 4.147 5.741 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.502 3.607 7.965 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.725 1.501 7.504 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.607 1.731 6.346 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.070 2.063 5.852 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.935 3.486 8.426 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.275 4.047 6.772 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.461 5.128 7.928 1.00 0.00 H new ATOM 30 N TRP A 3 0.595 2.903 2.704 1.00 0.00 N ATOM 31 CA TRP A 3 0.113 1.793 1.836 1.00 0.00 C ATOM 32 C TRP A 3 1.298 1.017 1.265 1.00 0.00 C ATOM 33 O TRP A 3 1.289 -0.189 1.217 1.00 0.00 O ATOM 34 CB TRP A 3 -0.712 2.436 0.743 1.00 0.00 C ATOM 35 CG TRP A 3 0.176 2.930 -0.323 1.00 0.00 C ATOM 36 CD1 TRP A 3 0.854 4.069 -0.272 1.00 0.00 C ATOM 37 CD2 TRP A 3 0.516 2.299 -1.567 1.00 0.00 C ATOM 38 NE1 TRP A 3 1.587 4.212 -1.431 1.00 0.00 N ATOM 39 CE2 TRP A 3 1.409 3.133 -2.267 1.00 0.00 C ATOM 40 CE3 TRP A 3 0.122 1.096 -2.144 1.00 0.00 C ATOM 41 CZ2 TRP A 3 1.903 2.778 -3.516 1.00 0.00 C ATOM 42 CZ3 TRP A 3 0.615 0.724 -3.404 1.00 0.00 C ATOM 43 CH2 TRP A 3 1.503 1.569 -4.087 1.00 0.00 C ATOM 0 H TRP A 3 1.356 3.463 2.319 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.488 1.075 2.393 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.419 1.714 0.335 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.298 3.259 1.152 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.835 4.773 0.547 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.183 5.012 -1.641 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.565 0.447 -1.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.588 3.429 -4.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.311 -0.212 -3.848 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.878 1.283 -5.058 1.00 0.00 H new ATOM 54 N LYS A 4 2.323 1.694 0.836 1.00 0.00 N ATOM 55 CA LYS A 4 3.500 0.989 0.297 1.00 0.00 C ATOM 56 C LYS A 4 3.891 -0.152 1.240 1.00 0.00 C ATOM 57 O LYS A 4 4.471 -1.140 0.841 1.00 0.00 O ATOM 58 CB LYS A 4 4.588 2.054 0.266 1.00 0.00 C ATOM 59 CG LYS A 4 5.383 1.932 -1.029 1.00 0.00 C ATOM 60 CD LYS A 4 4.424 2.039 -2.210 1.00 0.00 C ATOM 61 CE LYS A 4 4.602 0.827 -3.127 1.00 0.00 C ATOM 62 NZ LYS A 4 5.662 1.229 -4.093 1.00 0.00 N ATOM 0 H LYS A 4 2.390 2.712 0.838 1.00 0.00 H new ATOM 0 HA LYS A 4 3.325 0.548 -0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.143 3.046 0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.250 1.937 1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.137 2.717 -1.084 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.912 0.979 -1.058 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.395 2.090 -1.853 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.615 2.958 -2.764 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.898 -0.056 -2.561 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.673 0.580 -3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.841 0.449 -4.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.350 2.068 -4.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.537 1.451 -3.576 1.00 0.00 H new ATOM 76 N THR A 5 3.552 -0.012 2.498 1.00 0.00 N ATOM 77 CA THR A 5 3.869 -1.066 3.496 1.00 0.00 C ATOM 78 C THR A 5 2.748 -2.116 3.543 1.00 0.00 C ATOM 79 O THR A 5 2.739 -2.987 4.383 1.00 0.00 O ATOM 80 CB THR A 5 4.009 -0.304 4.823 1.00 0.00 C ATOM 81 OG1 THR A 5 5.309 -0.523 5.351 1.00 0.00 O ATOM 82 CG2 THR A 5 2.964 -0.777 5.834 1.00 0.00 C ATOM 0 H THR A 5 3.063 0.800 2.875 1.00 0.00 H new ATOM 0 HA THR A 5 4.776 -1.622 3.259 1.00 0.00 H new ATOM 0 HB THR A 5 3.853 0.758 4.635 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.405 -0.038 6.197 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.082 -0.224 6.766 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.965 -0.603 5.433 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.098 -1.842 6.025 1.00 0.00 H new ATOM 90 N LEU A 6 1.813 -2.043 2.640 1.00 0.00 N ATOM 91 CA LEU A 6 0.700 -3.036 2.600 1.00 0.00 C ATOM 92 C LEU A 6 1.000 -4.036 1.499 1.00 0.00 C ATOM 93 O LEU A 6 0.700 -5.206 1.600 1.00 0.00 O ATOM 94 CB LEU A 6 -0.555 -2.232 2.274 1.00 0.00 C ATOM 95 CG LEU A 6 -0.610 -0.999 3.165 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.976 -0.333 3.020 1.00 0.00 C ATOM 97 CD2 LEU A 6 -0.367 -1.398 4.617 1.00 0.00 C ATOM 0 H LEU A 6 1.770 -1.327 1.915 1.00 0.00 H new ATOM 0 HA LEU A 6 0.576 -3.583 3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.549 -1.936 1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.443 -2.845 2.427 1.00 0.00 H new ATOM 0 HG LEU A 6 0.165 -0.295 2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.019 0.551 3.657 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.129 -0.040 1.981 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.756 -1.034 3.318 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.408 -0.511 5.250 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.134 -2.105 4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.615 -1.863 4.707 1.00 0.00 H new ATOM 109 N LEU A 7 1.632 -3.574 0.459 1.00 0.00 N ATOM 110 CA LEU A 7 2.020 -4.485 -0.649 1.00 0.00 C ATOM 111 C LEU A 7 3.538 -4.515 -0.745 1.00 0.00 C ATOM 112 O LEU A 7 4.108 -4.550 -1.820 1.00 0.00 O ATOM 113 CB LEU A 7 1.399 -3.938 -1.944 1.00 0.00 C ATOM 114 CG LEU A 7 1.560 -2.411 -2.087 1.00 0.00 C ATOM 115 CD1 LEU A 7 0.527 -1.689 -1.219 1.00 0.00 C ATOM 116 CD2 LEU A 7 2.978 -1.965 -1.696 1.00 0.00 C ATOM 0 H LEU A 7 1.898 -2.598 0.329 1.00 0.00 H new ATOM 0 HA LEU A 7 1.664 -5.501 -0.478 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.863 -4.429 -2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.339 -4.191 -1.968 1.00 0.00 H new ATOM 0 HG LEU A 7 1.396 -2.150 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.650 -0.611 -1.328 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.477 -1.974 -1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.671 -1.967 -0.175 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.063 -0.884 -1.806 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.173 -2.240 -0.660 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.705 -2.454 -2.344 1.00 0.00 H new ATOM 128 N LYS A 8 4.198 -4.519 0.382 1.00 0.00 N ATOM 129 CA LYS A 8 5.677 -4.568 0.387 1.00 0.00 C ATOM 130 C LYS A 8 6.156 -5.803 -0.387 1.00 0.00 C ATOM 131 O LYS A 8 7.317 -5.939 -0.706 1.00 0.00 O ATOM 132 CB LYS A 8 6.063 -4.679 1.864 1.00 0.00 C ATOM 133 CG LYS A 8 5.172 -5.720 2.549 1.00 0.00 C ATOM 134 CD LYS A 8 4.254 -5.027 3.557 1.00 0.00 C ATOM 135 CE LYS A 8 2.813 -5.501 3.337 1.00 0.00 C ATOM 136 NZ LYS A 8 2.762 -6.865 3.925 1.00 0.00 N ATOM 0 H LYS A 8 3.765 -4.490 1.305 1.00 0.00 H new ATOM 0 HA LYS A 8 6.127 -3.695 -0.086 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.111 -4.965 1.956 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.952 -3.711 2.353 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.577 -6.250 1.805 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.788 -6.464 3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.573 -5.255 4.574 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.315 -3.945 3.439 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.100 -4.835 3.823 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.561 -5.519 2.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.904 -7.353 3.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.601 -7.403 3.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.745 -6.795 4.963 1.00 0.00 H new ATOM 150 N LYS A 9 5.251 -6.698 -0.683 1.00 0.00 N ATOM 151 CA LYS A 9 5.596 -7.941 -1.423 1.00 0.00 C ATOM 152 C LYS A 9 4.399 -8.894 -1.373 1.00 0.00 C ATOM 153 O LYS A 9 4.288 -9.814 -2.158 1.00 0.00 O ATOM 154 CB LYS A 9 6.796 -8.535 -0.675 1.00 0.00 C ATOM 155 CG LYS A 9 6.952 -10.011 -1.032 1.00 0.00 C ATOM 156 CD LYS A 9 6.037 -10.851 -0.138 1.00 0.00 C ATOM 157 CE LYS A 9 5.304 -11.892 -0.991 1.00 0.00 C ATOM 158 NZ LYS A 9 6.010 -13.173 -0.724 1.00 0.00 N ATOM 0 H LYS A 9 4.265 -6.615 -0.436 1.00 0.00 H new ATOM 0 HA LYS A 9 5.834 -7.762 -2.471 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.704 -7.991 -0.936 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.656 -8.425 0.400 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.701 -10.171 -2.080 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.989 -10.320 -0.902 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.623 -11.347 0.636 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.317 -10.209 0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.251 -11.957 -0.717 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.342 -11.633 -2.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.565 -13.936 -1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.008 -13.083 -1.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.951 -13.397 0.290 1.00 0.00 H new ATOM 172 N VAL A 10 3.502 -8.671 -0.448 1.00 0.00 N ATOM 173 CA VAL A 10 2.302 -9.534 -0.311 1.00 0.00 C ATOM 174 C VAL A 10 1.252 -9.187 -1.370 1.00 0.00 C ATOM 175 O VAL A 10 0.108 -9.588 -1.258 1.00 0.00 O ATOM 176 CB VAL A 10 1.764 -9.194 1.080 1.00 0.00 C ATOM 177 CG1 VAL A 10 2.911 -9.199 2.091 1.00 0.00 C ATOM 178 CG2 VAL A 10 1.123 -7.802 1.049 1.00 0.00 C ATOM 0 H VAL A 10 3.556 -7.910 0.229 1.00 0.00 H new ATOM 0 HA VAL A 10 2.537 -10.591 -0.440 1.00 0.00 H new ATOM 0 HB VAL A 10 1.021 -9.936 1.372 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.525 -8.956 3.081 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.372 -10.186 2.113 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.655 -8.458 1.800 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.738 -7.556 2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.870 -7.064 0.756 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.304 -7.794 0.330 1.00 0.00 H new ATOM 188 N LEU A 11 1.610 -8.441 -2.386 1.00 0.00 N ATOM 189 CA LEU A 11 0.613 -8.073 -3.424 1.00 0.00 C ATOM 190 C LEU A 11 -0.688 -7.654 -2.741 1.00 0.00 C ATOM 191 O LEU A 11 -1.697 -8.328 -2.836 1.00 0.00 O ATOM 192 CB LEU A 11 0.419 -9.345 -4.250 1.00 0.00 C ATOM 193 CG LEU A 11 1.780 -9.990 -4.538 1.00 0.00 C ATOM 194 CD1 LEU A 11 1.628 -11.024 -5.649 1.00 0.00 C ATOM 195 CD2 LEU A 11 2.779 -8.913 -4.975 1.00 0.00 C ATOM 0 H LEU A 11 2.550 -8.074 -2.537 1.00 0.00 H new ATOM 0 HA LEU A 11 0.931 -7.240 -4.051 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.219 -10.046 -3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.087 -9.108 -5.186 1.00 0.00 H new ATOM 0 HG LEU A 11 2.147 -10.477 -3.635 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.595 -11.483 -5.854 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.921 -11.792 -5.337 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.259 -10.537 -6.552 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.745 -9.374 -5.179 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.414 -8.422 -5.877 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.890 -8.175 -4.180 1.00 0.00 H new ATOM 207 N LYS A 12 -0.660 -6.557 -2.033 1.00 0.00 N ATOM 208 CA LYS A 12 -1.874 -6.095 -1.316 1.00 0.00 C ATOM 209 C LYS A 12 -2.363 -7.171 -0.346 1.00 0.00 C ATOM 210 O LYS A 12 -3.088 -8.078 -0.717 1.00 0.00 O ATOM 211 CB LYS A 12 -2.921 -5.841 -2.410 1.00 0.00 C ATOM 212 CG LYS A 12 -3.119 -4.339 -2.597 1.00 0.00 C ATOM 213 CD LYS A 12 -1.755 -3.647 -2.657 1.00 0.00 C ATOM 214 CE LYS A 12 -1.905 -2.245 -3.257 1.00 0.00 C ATOM 215 NZ LYS A 12 -2.715 -2.432 -4.494 1.00 0.00 N ATOM 0 H LYS A 12 0.160 -5.960 -1.922 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.681 -5.200 -0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.598 -6.294 -3.347 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.866 -6.311 -2.138 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.677 -4.146 -3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.708 -3.934 -1.774 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.328 -3.580 -1.656 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.065 -4.237 -3.259 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.401 -1.570 -2.560 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.933 -1.809 -3.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.553 -1.632 -5.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.434 -3.317 -4.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.724 -2.477 -4.245 1.00 0.00 H new