USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 105 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -151:sc= -0.148 (180deg=-0.566) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -106:sc= -0.973 (180deg=-3.98!) USER MOD Single : A 12 LYS NZ :NH3+ -155:sc= -4.69! (180deg=-5.79!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.560 -2.616 -1.778 1.00 0.00 N ATOM 2 CA MET A 1 -5.800 -2.142 -0.592 1.00 0.00 C ATOM 3 C MET A 1 -4.636 -1.258 -1.015 1.00 0.00 C ATOM 4 O MET A 1 -4.526 -0.869 -2.179 1.00 0.00 O ATOM 5 CB MET A 1 -5.261 -3.330 0.204 1.00 0.00 C ATOM 6 CG MET A 1 -6.287 -4.425 0.439 1.00 0.00 C ATOM 7 SD MET A 1 -7.641 -3.893 1.501 1.00 0.00 S ATOM 8 CE MET A 1 -8.603 -5.403 1.599 1.00 0.00 C ATOM 0 H1 MET A 1 -7.553 -2.773 -1.514 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.511 -1.900 -2.531 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.148 -3.507 -2.121 1.00 0.00 H new ATOM 0 HA MET A 1 -6.481 -1.563 0.032 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.407 -3.753 -0.325 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.895 -2.974 1.167 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.690 -4.752 -0.520 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.795 -5.287 0.889 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.480 -5.236 2.225 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.922 -5.697 0.599 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.993 -6.195 2.033 1.00 0.00 H new ATOM 20 N ASP A 2 -3.767 -0.946 -0.059 1.00 0.00 N ATOM 21 CA ASP A 2 -2.602 -0.114 -0.326 1.00 0.00 C ATOM 22 C ASP A 2 -1.464 -0.465 0.627 1.00 0.00 C ATOM 23 O ASP A 2 -1.248 0.209 1.634 1.00 0.00 O ATOM 24 CB ASP A 2 -2.957 1.372 -0.196 1.00 0.00 C ATOM 25 CG ASP A 2 -4.052 1.793 -1.155 1.00 0.00 C ATOM 26 OD1 ASP A 2 -3.728 2.144 -2.311 1.00 0.00 O ATOM 27 OD2 ASP A 2 -5.235 1.775 -0.752 1.00 0.00 O ATOM 0 H ASP A 2 -3.849 -1.258 0.909 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.275 -0.306 -1.348 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.275 1.578 0.826 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.066 1.973 -0.380 1.00 0.00 H new ATOM 32 N VAL A 3 -0.743 -1.529 0.297 1.00 0.00 N ATOM 33 CA VAL A 3 0.373 -1.989 1.113 1.00 0.00 C ATOM 34 C VAL A 3 1.397 -2.728 0.256 1.00 0.00 C ATOM 35 O VAL A 3 2.550 -2.903 0.651 1.00 0.00 O ATOM 36 CB VAL A 3 -0.123 -2.906 2.254 1.00 0.00 C ATOM 37 CG1 VAL A 3 -1.066 -3.970 1.712 1.00 0.00 C ATOM 38 CG2 VAL A 3 1.042 -3.544 2.996 1.00 0.00 C ATOM 0 H VAL A 3 -0.913 -2.093 -0.536 1.00 0.00 H new ATOM 0 HA VAL A 3 0.851 -1.114 1.553 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.671 -2.289 2.966 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.405 -4.606 2.530 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.926 -3.490 1.245 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.543 -4.577 0.973 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.660 -4.183 3.792 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.632 -4.143 2.302 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.670 -2.764 3.426 1.00 0.00 H new ATOM 48 N PHE A 4 0.967 -3.143 -0.932 1.00 0.00 N ATOM 49 CA PHE A 4 1.845 -3.861 -1.854 1.00 0.00 C ATOM 50 C PHE A 4 2.992 -2.961 -2.296 1.00 0.00 C ATOM 51 O PHE A 4 4.163 -3.280 -2.096 1.00 0.00 O ATOM 52 CB PHE A 4 1.071 -4.346 -3.088 1.00 0.00 C ATOM 53 CG PHE A 4 -0.421 -4.349 -2.913 1.00 0.00 C ATOM 54 CD1 PHE A 4 -1.158 -3.200 -3.150 1.00 0.00 C ATOM 55 CD2 PHE A 4 -1.084 -5.496 -2.511 1.00 0.00 C ATOM 56 CE1 PHE A 4 -2.528 -3.194 -2.990 1.00 0.00 C ATOM 57 CE2 PHE A 4 -2.457 -5.497 -2.349 1.00 0.00 C ATOM 58 CZ PHE A 4 -3.180 -4.344 -2.587 1.00 0.00 C ATOM 0 H PHE A 4 0.019 -2.996 -1.279 1.00 0.00 H new ATOM 0 HA PHE A 4 2.244 -4.729 -1.329 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.325 -3.711 -3.936 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.399 -5.355 -3.336 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.654 -2.298 -3.464 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.523 -6.399 -2.322 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.091 -2.292 -3.179 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.964 -6.398 -2.037 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.252 -4.341 -2.458 1.00 0.00 H new ATOM 68 N MET A 5 2.637 -1.831 -2.900 1.00 0.00 N ATOM 69 CA MET A 5 3.622 -0.867 -3.371 1.00 0.00 C ATOM 70 C MET A 5 4.149 -0.026 -2.212 1.00 0.00 C ATOM 71 O MET A 5 3.419 0.265 -1.265 1.00 0.00 O ATOM 72 CB MET A 5 3.004 0.034 -4.439 1.00 0.00 C ATOM 73 CG MET A 5 2.689 -0.691 -5.739 1.00 0.00 C ATOM 74 SD MET A 5 4.155 -1.405 -6.506 1.00 0.00 S ATOM 75 CE MET A 5 3.431 -2.218 -7.930 1.00 0.00 C ATOM 0 H MET A 5 1.669 -1.561 -3.075 1.00 0.00 H new ATOM 0 HA MET A 5 4.459 -1.412 -3.808 1.00 0.00 H new ATOM 0 HB2 MET A 5 2.087 0.473 -4.046 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.687 0.857 -4.648 1.00 0.00 H new ATOM 0 HG2 MET A 5 1.964 -1.481 -5.544 1.00 0.00 H new ATOM 0 HG3 MET A 5 2.222 0.005 -6.435 1.00 0.00 H new ATOM 0 HE1 MET A 5 4.215 -2.708 -8.507 1.00 0.00 H new ATOM 0 HE2 MET A 5 2.708 -2.962 -7.596 1.00 0.00 H new ATOM 0 HE3 MET A 5 2.929 -1.479 -8.554 1.00 0.00 H new ATOM 85 N LYS A 6 5.418 0.361 -2.296 1.00 0.00 N ATOM 86 CA LYS A 6 6.047 1.162 -1.251 1.00 0.00 C ATOM 87 C LYS A 6 5.681 2.637 -1.383 1.00 0.00 C ATOM 88 O LYS A 6 6.168 3.473 -0.622 1.00 0.00 O ATOM 89 CB LYS A 6 7.568 0.998 -1.297 1.00 0.00 C ATOM 90 CG LYS A 6 8.040 -0.429 -1.055 1.00 0.00 C ATOM 91 CD LYS A 6 7.630 -0.937 0.321 1.00 0.00 C ATOM 92 CE LYS A 6 8.285 -0.136 1.437 1.00 0.00 C ATOM 93 NZ LYS A 6 7.887 -0.630 2.784 1.00 0.00 N ATOM 0 H LYS A 6 6.032 0.133 -3.078 1.00 0.00 H new ATOM 0 HA LYS A 6 5.675 0.804 -0.291 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.931 1.331 -2.270 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.017 1.651 -0.549 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.626 -1.083 -1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.125 -0.474 -1.150 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.546 -0.881 0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.905 -1.987 0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.369 -0.192 1.336 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.010 0.914 1.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.355 -0.058 3.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.855 -0.553 2.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.173 -1.625 2.887 1.00 0.00 H new ATOM 107 N GLY A 7 4.829 2.951 -2.352 1.00 0.00 N ATOM 108 CA GLY A 7 4.418 4.328 -2.555 1.00 0.00 C ATOM 109 C GLY A 7 3.175 4.440 -3.417 1.00 0.00 C ATOM 110 O GLY A 7 3.264 4.460 -4.645 1.00 0.00 O ATOM 0 H GLY A 7 4.416 2.279 -2.999 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.229 4.794 -1.588 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.232 4.882 -3.022 1.00 0.00 H new ATOM 114 N LEU A 8 2.014 4.515 -2.773 1.00 0.00 N ATOM 115 CA LEU A 8 0.753 4.623 -3.497 1.00 0.00 C ATOM 116 C LEU A 8 -0.313 5.315 -2.652 1.00 0.00 C ATOM 117 O LEU A 8 -1.068 6.146 -3.159 1.00 0.00 O ATOM 118 CB LEU A 8 0.263 3.238 -3.940 1.00 0.00 C ATOM 119 CG LEU A 8 -0.274 2.333 -2.827 1.00 0.00 C ATOM 120 CD1 LEU A 8 -0.873 1.066 -3.419 1.00 0.00 C ATOM 121 CD2 LEU A 8 0.823 1.984 -1.832 1.00 0.00 C ATOM 0 H LEU A 8 1.921 4.503 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 8 0.931 5.232 -4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.522 3.372 -4.684 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.086 2.723 -4.435 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.055 2.876 -2.295 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.251 0.433 -2.616 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.691 1.329 -4.089 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.107 0.527 -3.976 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.416 1.341 -1.052 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.630 1.463 -2.348 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.211 2.898 -1.383 1.00 0.00 H new ATOM 133 N SER A 9 -0.372 4.976 -1.365 1.00 0.00 N ATOM 134 CA SER A 9 -1.359 5.573 -0.469 1.00 0.00 C ATOM 135 C SER A 9 -1.121 5.170 0.985 1.00 0.00 C ATOM 136 O SER A 9 -1.338 5.969 1.896 1.00 0.00 O ATOM 137 CB SER A 9 -2.772 5.165 -0.889 1.00 0.00 C ATOM 138 OG SER A 9 -3.744 5.721 -0.023 1.00 0.00 O ATOM 0 H SER A 9 0.247 4.297 -0.923 1.00 0.00 H new ATOM 0 HA SER A 9 -1.253 6.655 -0.543 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.960 5.495 -1.911 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.856 4.078 -0.884 1.00 0.00 H new ATOM 0 HG SER A 9 -4.638 5.446 -0.315 1.00 0.00 H new ATOM 144 N LYS A 10 -0.667 3.935 1.197 1.00 0.00 N ATOM 145 CA LYS A 10 -0.416 3.434 2.547 1.00 0.00 C ATOM 146 C LYS A 10 -1.602 3.704 3.469 1.00 0.00 C ATOM 147 O LYS A 10 -1.579 4.638 4.270 1.00 0.00 O ATOM 148 CB LYS A 10 0.852 4.069 3.124 1.00 0.00 C ATOM 149 CG LYS A 10 2.110 3.691 2.365 1.00 0.00 C ATOM 150 CD LYS A 10 2.374 2.197 2.438 1.00 0.00 C ATOM 151 CE LYS A 10 3.331 1.759 1.348 1.00 0.00 C ATOM 152 NZ LYS A 10 4.654 2.430 1.475 1.00 0.00 N ATOM 0 H LYS A 10 -0.466 3.266 0.454 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.277 2.355 2.481 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.743 5.154 3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.960 3.767 4.166 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.013 3.994 1.323 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.962 4.233 2.776 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.789 1.945 3.414 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.434 1.653 2.341 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.465 0.678 1.394 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.900 1.985 0.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.747 3.157 0.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.729 2.876 2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.412 1.726 1.365 1.00 0.00 H new ATOM 166 N ALA A 11 -2.637 2.877 3.349 1.00 0.00 N ATOM 167 CA ALA A 11 -3.832 3.022 4.173 1.00 0.00 C ATOM 168 C ALA A 11 -3.858 1.984 5.289 1.00 0.00 C ATOM 169 O ALA A 11 -4.714 2.031 6.174 1.00 0.00 O ATOM 170 CB ALA A 11 -5.084 2.908 3.315 1.00 0.00 C ATOM 0 H ALA A 11 -2.672 2.100 2.689 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.808 4.011 4.631 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.967 3.018 3.944 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.078 3.691 2.557 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.104 1.933 2.829 1.00 0.00 H new ATOM 176 N LYS A 12 -2.914 1.049 5.244 1.00 0.00 N ATOM 177 CA LYS A 12 -2.827 -0.002 6.253 1.00 0.00 C ATOM 178 C LYS A 12 -2.229 0.538 7.549 1.00 0.00 C ATOM 179 O LYS A 12 -0.987 0.531 7.675 1.00 0.00 O ATOM 180 CB LYS A 12 -1.985 -1.172 5.736 1.00 0.00 C ATOM 181 CG LYS A 12 -2.738 -2.130 4.819 1.00 0.00 C ATOM 182 CD LYS A 12 -3.185 -1.459 3.530 1.00 0.00 C ATOM 183 CE LYS A 12 -4.634 -1.005 3.624 1.00 0.00 C ATOM 184 NZ LYS A 12 -5.157 -0.530 2.315 1.00 0.00 N ATOM 185 OXT LYS A 12 -3.010 0.964 8.426 1.00 0.00 O ATOM 0 H LYS A 12 -2.198 0.997 4.519 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.837 -0.357 6.459 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.124 -0.775 5.199 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.599 -1.731 6.588 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.099 -2.980 4.581 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.609 -2.523 5.343 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.545 -0.602 3.321 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.071 -2.152 2.697 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.250 -1.830 3.982 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.716 -0.204 4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.939 0.136 2.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.397 -0.052 1.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.501 -1.342 1.763 1.00 0.00 H new