USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 100 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 GLY N :NH3+ -132:sc= 0.969 (180deg=-0.632!) USER MOD Single : A 5 LYS NZ :NH3+ -163:sc= -0.157 (180deg=-0.778) USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.328) USER MOD Single : A 8 SER OG : rot 113:sc= 0.943 USER MOD Single : A 11 SER OG : rot -60:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.519 2.266 4.351 1.00 0.00 N ATOM 2 CA GLY A 1 2.136 0.836 4.519 1.00 0.00 C ATOM 3 C GLY A 1 3.389 -0.033 4.498 1.00 0.00 C ATOM 4 O GLY A 1 4.477 0.420 4.853 1.00 0.00 O ATOM 0 H1 GLY A 1 2.037 2.841 5.071 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.548 2.365 4.462 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.240 2.591 3.403 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.602 0.700 5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.458 0.534 3.721 1.00 0.00 H new ATOM 10 N LEU A 2 3.227 -1.284 4.080 1.00 0.00 N ATOM 11 CA LEU A 2 4.353 -2.210 4.017 1.00 0.00 C ATOM 12 C LEU A 2 5.209 -1.925 2.789 1.00 0.00 C ATOM 13 O LEU A 2 6.427 -1.777 2.886 1.00 0.00 O ATOM 14 CB LEU A 2 3.839 -3.653 3.963 1.00 0.00 C ATOM 15 CG LEU A 2 4.933 -4.617 4.447 1.00 0.00 C ATOM 16 CD1 LEU A 2 4.871 -4.751 5.971 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.717 -5.994 3.812 1.00 0.00 C ATOM 0 H LEU A 2 2.335 -1.678 3.782 1.00 0.00 H new ATOM 0 HA LEU A 2 4.963 -2.076 4.910 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.951 -3.755 4.586 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.545 -3.905 2.944 1.00 0.00 H new ATOM 0 HG LEU A 2 5.908 -4.225 4.157 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.649 -5.436 6.308 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.025 -3.774 6.429 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.895 -5.139 6.263 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.493 -6.679 4.155 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.739 -6.379 4.102 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.765 -5.906 2.727 1.00 0.00 H new ATOM 29 N PHE A 3 4.559 -1.851 1.635 1.00 0.00 N ATOM 30 CA PHE A 3 5.263 -1.585 0.386 1.00 0.00 C ATOM 31 C PHE A 3 6.005 -0.256 0.462 1.00 0.00 C ATOM 32 O PHE A 3 7.182 -0.168 0.112 1.00 0.00 O ATOM 33 CB PHE A 3 4.269 -1.554 -0.777 1.00 0.00 C ATOM 34 CG PHE A 3 5.010 -1.727 -2.082 1.00 0.00 C ATOM 35 CD1 PHE A 3 5.384 -3.007 -2.509 1.00 0.00 C ATOM 36 CD2 PHE A 3 5.320 -0.610 -2.866 1.00 0.00 C ATOM 37 CE1 PHE A 3 6.067 -3.169 -3.720 1.00 0.00 C ATOM 38 CE2 PHE A 3 6.004 -0.772 -4.077 1.00 0.00 C ATOM 39 CZ PHE A 3 6.377 -2.052 -4.504 1.00 0.00 C ATOM 0 H PHE A 3 3.551 -1.971 1.537 1.00 0.00 H new ATOM 0 HA PHE A 3 5.988 -2.382 0.222 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.531 -2.347 -0.659 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.725 -0.609 -0.779 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.145 -3.869 -1.904 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.032 0.377 -2.537 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.355 -4.156 -4.049 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.244 0.090 -4.681 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.904 -2.177 -5.438 1.00 0.00 H new ATOM 49 N ASP A 4 5.307 0.774 0.921 1.00 0.00 N ATOM 50 CA ASP A 4 5.905 2.097 1.040 1.00 0.00 C ATOM 51 C ASP A 4 7.205 2.025 1.835 1.00 0.00 C ATOM 52 O ASP A 4 8.073 2.888 1.703 1.00 0.00 O ATOM 53 CB ASP A 4 4.927 3.048 1.732 1.00 0.00 C ATOM 54 CG ASP A 4 3.502 2.746 1.282 1.00 0.00 C ATOM 55 OD1 ASP A 4 3.349 2.159 0.223 1.00 0.00 O ATOM 56 OD2 ASP A 4 2.585 3.106 2.002 1.00 0.00 O ATOM 0 H ASP A 4 4.332 0.720 1.215 1.00 0.00 H new ATOM 0 HA ASP A 4 6.127 2.471 0.040 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.006 2.941 2.814 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.181 4.081 1.494 1.00 0.00 H new ATOM 61 N LYS A 5 7.333 0.990 2.658 1.00 0.00 N ATOM 62 CA LYS A 5 8.533 0.813 3.468 1.00 0.00 C ATOM 63 C LYS A 5 9.629 0.144 2.644 1.00 0.00 C ATOM 64 O LYS A 5 10.783 0.572 2.663 1.00 0.00 O ATOM 65 CB LYS A 5 8.208 -0.039 4.707 1.00 0.00 C ATOM 66 CG LYS A 5 8.701 0.662 5.979 1.00 0.00 C ATOM 67 CD LYS A 5 10.231 0.640 6.018 1.00 0.00 C ATOM 68 CE LYS A 5 10.714 1.155 7.375 1.00 0.00 C ATOM 69 NZ LYS A 5 9.843 2.280 7.819 1.00 0.00 N ATOM 0 H LYS A 5 6.626 0.265 2.782 1.00 0.00 H new ATOM 0 HA LYS A 5 8.887 1.791 3.794 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.133 -0.207 4.770 1.00 0.00 H new ATOM 0 HB3 LYS A 5 8.679 -1.018 4.617 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.341 1.691 6.002 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.298 0.164 6.860 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.595 -0.374 5.851 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.635 1.260 5.217 1.00 0.00 H new ATOM 0 HE2 LYS A 5 10.690 0.351 8.110 1.00 0.00 H new ATOM 0 HE3 LYS A 5 11.749 1.489 7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.321 2.813 8.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.655 2.912 7.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.944 1.902 8.179 1.00 0.00 H new ATOM 83 N LEU A 6 9.256 -0.903 1.918 1.00 0.00 N ATOM 84 CA LEU A 6 10.214 -1.621 1.085 1.00 0.00 C ATOM 85 C LEU A 6 10.466 -0.847 -0.204 1.00 0.00 C ATOM 86 O LEU A 6 11.482 -1.041 -0.870 1.00 0.00 O ATOM 87 CB LEU A 6 9.689 -3.036 0.778 1.00 0.00 C ATOM 88 CG LEU A 6 8.860 -3.045 -0.517 1.00 0.00 C ATOM 89 CD1 LEU A 6 9.782 -3.078 -1.751 1.00 0.00 C ATOM 90 CD2 LEU A 6 7.959 -4.286 -0.523 1.00 0.00 C ATOM 0 H LEU A 6 8.305 -1.272 1.888 1.00 0.00 H new ATOM 0 HA LEU A 6 11.158 -1.713 1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 6 10.527 -3.726 0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.078 -3.389 1.608 1.00 0.00 H new ATOM 0 HG LEU A 6 8.256 -2.139 -0.558 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.177 -3.084 -2.657 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.424 -2.197 -1.749 1.00 0.00 H new ATOM 0 HD13 LEU A 6 10.399 -3.976 -1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.367 -4.301 -1.438 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.576 -5.184 -0.475 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.293 -4.256 0.340 1.00 0.00 H new ATOM 102 N LYS A 7 9.532 0.034 -0.546 1.00 0.00 N ATOM 103 CA LYS A 7 9.655 0.840 -1.755 1.00 0.00 C ATOM 104 C LYS A 7 10.476 2.095 -1.477 1.00 0.00 C ATOM 105 O LYS A 7 11.159 2.610 -2.363 1.00 0.00 O ATOM 106 CB LYS A 7 8.261 1.231 -2.255 1.00 0.00 C ATOM 107 CG LYS A 7 8.370 2.028 -3.559 1.00 0.00 C ATOM 108 CD LYS A 7 9.030 1.169 -4.645 1.00 0.00 C ATOM 109 CE LYS A 7 8.563 1.637 -6.025 1.00 0.00 C ATOM 110 NZ LYS A 7 8.803 3.102 -6.160 1.00 0.00 N ATOM 0 H LYS A 7 8.685 0.208 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 7 10.164 0.253 -2.520 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.661 0.336 -2.417 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.749 1.826 -1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.379 2.344 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.955 2.933 -3.394 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.115 1.244 -4.573 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.772 0.120 -4.499 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.099 1.096 -6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.503 1.418 -6.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.763 3.369 -7.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.073 3.623 -5.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.741 3.337 -5.776 1.00 0.00 H new ATOM 124 N SER A 8 10.407 2.582 -0.242 1.00 0.00 N ATOM 125 CA SER A 8 11.150 3.778 0.142 1.00 0.00 C ATOM 126 C SER A 8 12.574 3.416 0.552 1.00 0.00 C ATOM 127 O SER A 8 13.473 4.257 0.516 1.00 0.00 O ATOM 128 CB SER A 8 10.446 4.479 1.305 1.00 0.00 C ATOM 129 OG SER A 8 9.134 4.852 0.904 1.00 0.00 O ATOM 0 H SER A 8 9.848 2.171 0.506 1.00 0.00 H new ATOM 0 HA SER A 8 11.190 4.449 -0.716 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.400 3.817 2.170 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.010 5.361 1.609 1.00 0.00 H new ATOM 0 HG SER A 8 8.477 4.330 1.409 1.00 0.00 H new ATOM 135 N LEU A 9 12.772 2.162 0.944 1.00 0.00 N ATOM 136 CA LEU A 9 14.092 1.703 1.361 1.00 0.00 C ATOM 137 C LEU A 9 15.003 1.515 0.152 1.00 0.00 C ATOM 138 O LEU A 9 16.207 1.761 0.226 1.00 0.00 O ATOM 139 CB LEU A 9 13.970 0.379 2.121 1.00 0.00 C ATOM 140 CG LEU A 9 15.290 0.070 2.843 1.00 0.00 C ATOM 141 CD1 LEU A 9 15.300 0.744 4.219 1.00 0.00 C ATOM 142 CD2 LEU A 9 15.433 -1.444 3.024 1.00 0.00 C ATOM 0 H LEU A 9 12.042 1.450 0.982 1.00 0.00 H new ATOM 0 HA LEU A 9 14.527 2.459 2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.155 0.437 2.843 1.00 0.00 H new ATOM 0 HB3 LEU A 9 13.726 -0.427 1.429 1.00 0.00 H new ATOM 0 HG LEU A 9 16.120 0.450 2.246 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.239 0.521 4.726 1.00 0.00 H new ATOM 0 HD12 LEU A 9 15.201 1.823 4.097 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.468 0.368 4.814 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.370 -1.662 3.536 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.599 -1.820 3.617 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.432 -1.929 2.048 1.00 0.00 H new ATOM 154 N VAL A 10 14.421 1.078 -0.959 1.00 0.00 N ATOM 155 CA VAL A 10 15.191 0.861 -2.178 1.00 0.00 C ATOM 156 C VAL A 10 15.767 2.179 -2.686 1.00 0.00 C ATOM 157 O VAL A 10 16.820 2.203 -3.323 1.00 0.00 O ATOM 158 CB VAL A 10 14.300 0.238 -3.255 1.00 0.00 C ATOM 159 CG1 VAL A 10 15.054 0.192 -4.586 1.00 0.00 C ATOM 160 CG2 VAL A 10 13.920 -1.185 -2.838 1.00 0.00 C ATOM 0 H VAL A 10 13.426 0.868 -1.041 1.00 0.00 H new ATOM 0 HA VAL A 10 16.013 0.181 -1.953 1.00 0.00 H new ATOM 0 HB VAL A 10 13.399 0.840 -3.371 1.00 0.00 H new ATOM 0 HG11 VAL A 10 14.416 -0.252 -5.350 1.00 0.00 H new ATOM 0 HG12 VAL A 10 15.327 1.204 -4.885 1.00 0.00 H new ATOM 0 HG13 VAL A 10 15.956 -0.409 -4.472 1.00 0.00 H new ATOM 0 HG21 VAL A 10 13.285 -1.631 -3.604 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.823 -1.784 -2.722 1.00 0.00 H new ATOM 0 HG23 VAL A 10 13.380 -1.155 -1.891 1.00 0.00 H new ATOM 170 N SER A 11 15.070 3.274 -2.399 1.00 0.00 N ATOM 171 CA SER A 11 15.523 4.591 -2.831 1.00 0.00 C ATOM 172 C SER A 11 16.642 5.095 -1.925 1.00 0.00 C ATOM 173 O SER A 11 17.410 5.979 -2.304 1.00 0.00 O ATOM 174 CB SER A 11 14.357 5.579 -2.802 1.00 0.00 C ATOM 175 OG SER A 11 14.104 5.967 -1.459 1.00 0.00 O ATOM 0 H SER A 11 14.196 3.276 -1.873 1.00 0.00 H new ATOM 0 HA SER A 11 15.904 4.509 -3.849 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.592 6.454 -3.407 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.467 5.122 -3.234 1.00 0.00 H new ATOM 0 HG SER A 11 13.879 5.176 -0.927 1.00 0.00 H new ATOM 181 N ASP A 12 16.728 4.525 -0.727 1.00 0.00 N ATOM 182 CA ASP A 12 17.757 4.924 0.227 1.00 0.00 C ATOM 183 C ASP A 12 19.075 4.221 -0.079 1.00 0.00 C ATOM 184 O ASP A 12 20.117 4.864 -0.210 1.00 0.00 O ATOM 185 CB ASP A 12 17.311 4.577 1.649 1.00 0.00 C ATOM 186 CG ASP A 12 16.049 5.356 2.004 1.00 0.00 C ATOM 187 OD1 ASP A 12 15.504 5.997 1.120 1.00 0.00 O ATOM 188 OD2 ASP A 12 15.645 5.300 3.154 1.00 0.00 O ATOM 0 H ASP A 12 16.103 3.791 -0.395 1.00 0.00 H new ATOM 0 HA ASP A 12 17.905 6.001 0.143 1.00 0.00 H new ATOM 0 HB2 ASP A 12 17.122 3.506 1.729 1.00 0.00 H new ATOM 0 HB3 ASP A 12 18.106 4.814 2.356 1.00 0.00 H new