USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=6 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 -158:sc= -0.193 (180deg=-0.844) USER MOD Single : A 1 MET N :NH3+ -121:sc= 0.103 (180deg=-0.0746) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= -0.0599 (180deg=-0.302) USER MOD Single : A 9 SER OG : rot -2:sc= 0.768 USER MOD Single : A 10 LYS NZ :NH3+ -132:sc= 0.961 (180deg=-1.07) USER MOD Single : A 12 LYS NZ :NH3+ -173:sc= -2.73! (180deg=-2.96!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.944 -2.491 -1.654 1.00 0.00 N ATOM 2 CA MET A 1 -6.004 -2.221 -0.535 1.00 0.00 C ATOM 3 C MET A 1 -4.814 -1.396 -1.004 1.00 0.00 C ATOM 4 O MET A 1 -4.676 -1.102 -2.192 1.00 0.00 O ATOM 5 CB MET A 1 -5.506 -3.533 0.069 1.00 0.00 C ATOM 6 CG MET A 1 -6.568 -4.290 0.846 1.00 0.00 C ATOM 7 SD MET A 1 -5.991 -5.893 1.435 1.00 0.00 S ATOM 8 CE MET A 1 -5.679 -6.734 -0.115 1.00 0.00 C ATOM 0 H1 MET A 1 -7.881 -2.106 -1.421 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.590 -2.039 -2.521 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.019 -3.517 -1.804 1.00 0.00 H new ATOM 0 HA MET A 1 -6.545 -1.654 0.223 1.00 0.00 H new ATOM 0 HB2 MET A 1 -5.130 -4.171 -0.731 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.666 -3.322 0.731 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.887 -3.688 1.697 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.443 -4.434 0.212 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.699 -7.812 0.045 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.447 -6.460 -0.838 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.701 -6.442 -0.497 1.00 0.00 H new ATOM 20 N ASP A 2 -3.954 -1.029 -0.060 1.00 0.00 N ATOM 21 CA ASP A 2 -2.766 -0.243 -0.369 1.00 0.00 C ATOM 22 C ASP A 2 -1.632 -0.579 0.591 1.00 0.00 C ATOM 23 O ASP A 2 -1.431 0.100 1.598 1.00 0.00 O ATOM 24 CB ASP A 2 -3.081 1.254 -0.308 1.00 0.00 C ATOM 25 CG ASP A 2 -4.183 1.656 -1.267 1.00 0.00 C ATOM 26 OD1 ASP A 2 -3.872 1.942 -2.443 1.00 0.00 O ATOM 27 OD2 ASP A 2 -5.359 1.682 -0.845 1.00 0.00 O ATOM 0 H ASP A 2 -4.058 -1.264 0.927 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.449 -0.493 -1.381 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.374 1.519 0.708 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.179 1.821 -0.538 1.00 0.00 H new ATOM 32 N VAL A 3 -0.894 -1.634 0.268 1.00 0.00 N ATOM 33 CA VAL A 3 0.222 -2.076 1.094 1.00 0.00 C ATOM 34 C VAL A 3 1.281 -2.773 0.242 1.00 0.00 C ATOM 35 O VAL A 3 2.437 -2.902 0.647 1.00 0.00 O ATOM 36 CB VAL A 3 -0.266 -3.024 2.213 1.00 0.00 C ATOM 37 CG1 VAL A 3 -1.181 -4.096 1.643 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.906 -3.649 2.956 1.00 0.00 C ATOM 0 H VAL A 3 -1.050 -2.202 -0.565 1.00 0.00 H new ATOM 0 HA VAL A 3 0.669 -1.195 1.555 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.835 -2.433 2.931 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.515 -4.754 2.445 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.046 -3.625 1.176 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.639 -4.678 0.898 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.531 -4.311 3.737 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.516 -4.222 2.257 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.512 -2.863 3.407 1.00 0.00 H new ATOM 48 N PHE A 4 0.878 -3.202 -0.949 1.00 0.00 N ATOM 49 CA PHE A 4 1.791 -3.885 -1.866 1.00 0.00 C ATOM 50 C PHE A 4 2.967 -2.978 -2.210 1.00 0.00 C ATOM 51 O PHE A 4 4.126 -3.330 -1.985 1.00 0.00 O ATOM 52 CB PHE A 4 1.068 -4.296 -3.155 1.00 0.00 C ATOM 53 CG PHE A 4 -0.427 -4.348 -3.023 1.00 0.00 C ATOM 54 CD1 PHE A 4 -1.188 -3.211 -3.233 1.00 0.00 C ATOM 55 CD2 PHE A 4 -1.069 -5.528 -2.686 1.00 0.00 C ATOM 56 CE1 PHE A 4 -2.562 -3.248 -3.109 1.00 0.00 C ATOM 57 CE2 PHE A 4 -2.444 -5.572 -2.560 1.00 0.00 C ATOM 58 CZ PHE A 4 -3.192 -4.429 -2.771 1.00 0.00 C ATOM 0 H PHE A 4 -0.072 -3.091 -1.304 1.00 0.00 H new ATOM 0 HA PHE A 4 2.157 -4.783 -1.369 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.329 -3.593 -3.946 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.430 -5.276 -3.467 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.701 -2.284 -3.497 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.488 -6.423 -2.520 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.144 -2.354 -3.276 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.934 -6.498 -2.297 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.267 -4.460 -2.672 1.00 0.00 H new ATOM 68 N MET A 5 2.654 -1.810 -2.757 1.00 0.00 N ATOM 69 CA MET A 5 3.672 -0.838 -3.132 1.00 0.00 C ATOM 70 C MET A 5 4.073 0.012 -1.933 1.00 0.00 C ATOM 71 O MET A 5 3.286 0.209 -1.007 1.00 0.00 O ATOM 72 CB MET A 5 3.155 0.055 -4.262 1.00 0.00 C ATOM 73 CG MET A 5 3.296 -0.569 -5.642 1.00 0.00 C ATOM 74 SD MET A 5 5.010 -0.939 -6.062 1.00 0.00 S ATOM 75 CE MET A 5 4.820 -1.630 -7.702 1.00 0.00 C ATOM 0 H MET A 5 1.698 -1.512 -2.951 1.00 0.00 H new ATOM 0 HA MET A 5 4.553 -1.378 -3.480 1.00 0.00 H new ATOM 0 HB2 MET A 5 2.105 0.284 -4.081 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.696 1.001 -4.243 1.00 0.00 H new ATOM 0 HG2 MET A 5 2.709 -1.487 -5.684 1.00 0.00 H new ATOM 0 HG3 MET A 5 2.881 0.109 -6.388 1.00 0.00 H new ATOM 0 HE1 MET A 5 5.798 -1.908 -8.095 1.00 0.00 H new ATOM 0 HE2 MET A 5 4.184 -2.514 -7.653 1.00 0.00 H new ATOM 0 HE3 MET A 5 4.362 -0.890 -8.358 1.00 0.00 H new ATOM 85 N LYS A 6 5.306 0.511 -1.955 1.00 0.00 N ATOM 86 CA LYS A 6 5.821 1.335 -0.867 1.00 0.00 C ATOM 87 C LYS A 6 5.396 2.791 -1.033 1.00 0.00 C ATOM 88 O LYS A 6 5.510 3.590 -0.103 1.00 0.00 O ATOM 89 CB LYS A 6 7.347 1.234 -0.808 1.00 0.00 C ATOM 90 CG LYS A 6 7.964 1.926 0.400 1.00 0.00 C ATOM 91 CD LYS A 6 7.471 1.326 1.710 1.00 0.00 C ATOM 92 CE LYS A 6 7.910 -0.120 1.866 1.00 0.00 C ATOM 93 NZ LYS A 6 9.392 -0.257 1.842 1.00 0.00 N ATOM 0 H LYS A 6 5.968 0.358 -2.716 1.00 0.00 H new ATOM 0 HA LYS A 6 5.402 0.964 0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.632 0.182 -0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.766 1.668 -1.716 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.050 1.845 0.349 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.722 2.988 0.373 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.851 1.914 2.545 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.383 1.382 1.750 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.524 -0.517 2.805 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.477 -0.719 1.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.660 -1.196 2.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.735 -0.147 0.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.818 0.477 2.444 1.00 0.00 H new ATOM 107 N GLY A 7 4.906 3.131 -2.222 1.00 0.00 N ATOM 108 CA GLY A 7 4.476 4.492 -2.484 1.00 0.00 C ATOM 109 C GLY A 7 3.283 4.557 -3.418 1.00 0.00 C ATOM 110 O GLY A 7 3.443 4.566 -4.639 1.00 0.00 O ATOM 0 H GLY A 7 4.799 2.489 -3.007 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.222 4.977 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.303 5.053 -2.918 1.00 0.00 H new ATOM 114 N LEU A 8 2.084 4.605 -2.844 1.00 0.00 N ATOM 115 CA LEU A 8 0.861 4.671 -3.636 1.00 0.00 C ATOM 116 C LEU A 8 -0.267 5.327 -2.841 1.00 0.00 C ATOM 117 O LEU A 8 -1.002 6.162 -3.366 1.00 0.00 O ATOM 118 CB LEU A 8 0.441 3.270 -4.097 1.00 0.00 C ATOM 119 CG LEU A 8 -0.160 2.364 -3.016 1.00 0.00 C ATOM 120 CD1 LEU A 8 -0.839 1.160 -3.649 1.00 0.00 C ATOM 121 CD2 LEU A 8 0.914 1.913 -2.039 1.00 0.00 C ATOM 0 H LEU A 8 1.934 4.599 -1.835 1.00 0.00 H new ATOM 0 HA LEU A 8 1.061 5.282 -4.516 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.287 3.376 -4.902 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.313 2.771 -4.520 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.908 2.935 -2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.260 0.527 -2.868 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.636 1.498 -4.311 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.108 0.590 -4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.468 1.271 -1.279 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.685 1.359 -2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.360 2.785 -1.561 1.00 0.00 H new ATOM 133 N SER A 9 -0.390 4.947 -1.572 1.00 0.00 N ATOM 134 CA SER A 9 -1.430 5.489 -0.703 1.00 0.00 C ATOM 135 C SER A 9 -1.116 5.213 0.765 1.00 0.00 C ATOM 136 O SER A 9 -1.338 6.066 1.624 1.00 0.00 O ATOM 137 CB SER A 9 -2.792 4.887 -1.061 1.00 0.00 C ATOM 138 OG SER A 9 -3.192 5.260 -2.369 1.00 0.00 O ATOM 0 H SER A 9 0.219 4.264 -1.122 1.00 0.00 H new ATOM 0 HA SER A 9 -1.463 6.568 -0.854 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.742 3.800 -0.990 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.540 5.220 -0.341 1.00 0.00 H new ATOM 0 HG SER A 9 -2.523 5.862 -2.757 1.00 0.00 H new ATOM 144 N LYS A 10 -0.596 4.019 1.042 1.00 0.00 N ATOM 145 CA LYS A 10 -0.255 3.625 2.402 1.00 0.00 C ATOM 146 C LYS A 10 -1.436 3.821 3.346 1.00 0.00 C ATOM 147 O LYS A 10 -1.503 4.811 4.078 1.00 0.00 O ATOM 148 CB LYS A 10 0.957 4.417 2.900 1.00 0.00 C ATOM 149 CG LYS A 10 2.108 4.477 1.901 1.00 0.00 C ATOM 150 CD LYS A 10 2.415 3.118 1.288 1.00 0.00 C ATOM 151 CE LYS A 10 2.652 2.057 2.352 1.00 0.00 C ATOM 152 NZ LYS A 10 3.190 0.797 1.771 1.00 0.00 N ATOM 0 H LYS A 10 -0.402 3.307 0.338 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.004 2.564 2.390 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.642 5.433 3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.316 3.969 3.827 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.861 5.183 1.108 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.999 4.857 2.400 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.587 2.813 0.649 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.296 3.197 0.652 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.350 2.440 3.097 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.716 1.847 2.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.651 -0.013 2.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.104 0.828 0.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.191 0.694 2.033 1.00 0.00 H new ATOM 166 N ALA A 11 -2.368 2.873 3.322 1.00 0.00 N ATOM 167 CA ALA A 11 -3.550 2.938 4.174 1.00 0.00 C ATOM 168 C ALA A 11 -3.444 1.948 5.328 1.00 0.00 C ATOM 169 O ALA A 11 -3.958 2.195 6.419 1.00 0.00 O ATOM 170 CB ALA A 11 -4.804 2.669 3.355 1.00 0.00 C ATOM 0 H ALA A 11 -2.327 2.050 2.721 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.614 3.941 4.595 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.679 2.720 4.002 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.891 3.417 2.567 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.741 1.677 2.908 1.00 0.00 H new ATOM 176 N LYS A 12 -2.775 0.827 5.076 1.00 0.00 N ATOM 177 CA LYS A 12 -2.595 -0.204 6.092 1.00 0.00 C ATOM 178 C LYS A 12 -1.848 0.347 7.302 1.00 0.00 C ATOM 179 O LYS A 12 -2.519 0.782 8.263 1.00 0.00 O ATOM 180 CB LYS A 12 -1.833 -1.396 5.506 1.00 0.00 C ATOM 181 CG LYS A 12 -2.713 -2.393 4.765 1.00 0.00 C ATOM 182 CD LYS A 12 -3.307 -1.798 3.499 1.00 0.00 C ATOM 183 CE LYS A 12 -4.725 -1.309 3.741 1.00 0.00 C ATOM 184 NZ LYS A 12 -5.400 -0.911 2.475 1.00 0.00 N ATOM 185 OXT LYS A 12 -0.598 0.338 7.282 1.00 0.00 O ATOM 0 H LYS A 12 -2.348 0.609 4.176 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.581 -0.535 6.418 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.069 -1.025 4.823 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.315 -1.914 6.313 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.126 -3.275 4.510 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.517 -2.725 5.422 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.686 -0.970 3.156 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.307 -2.546 2.706 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.302 -2.095 4.228 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.704 -0.460 4.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.318 -0.474 2.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.804 -0.229 1.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.550 -1.752 1.882 1.00 0.00 H new