USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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 3 THR OG1 : rot 35:sc= 0.539 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -93:sc= 0.979 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -9.066 0.261 4.025 1.00 0.00 N ATOM 31 CA THR A 3 -7.754 -0.443 4.129 1.00 0.00 C ATOM 32 C THR A 3 -7.212 -0.763 2.736 1.00 0.00 C ATOM 33 O THR A 3 -6.720 -1.846 2.484 1.00 0.00 O ATOM 34 CB THR A 3 -8.052 -1.729 4.902 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.838 -1.421 6.045 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.740 -2.379 5.342 1.00 0.00 C ATOM 0 HA THR A 3 -6.999 0.164 4.628 1.00 0.00 H new ATOM 0 HB THR A 3 -8.598 -2.420 4.260 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.454 -0.690 5.831 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.954 -3.295 5.893 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.139 -2.616 4.464 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.190 -1.690 5.984 1.00 0.00 H new ATOM 44 N LEU A 4 -7.295 0.173 1.831 1.00 0.00 N ATOM 45 CA LEU A 4 -6.784 -0.065 0.458 1.00 0.00 C ATOM 46 C LEU A 4 -5.468 0.681 0.252 1.00 0.00 C ATOM 47 O LEU A 4 -4.460 0.088 -0.076 1.00 0.00 O ATOM 48 CB LEU A 4 -7.868 0.475 -0.476 1.00 0.00 C ATOM 49 CG LEU A 4 -8.957 -0.581 -0.662 1.00 0.00 C ATOM 50 CD1 LEU A 4 -10.291 0.108 -0.957 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.587 -1.495 -1.831 1.00 0.00 C ATOM 0 H LEU A 4 -7.698 1.097 1.988 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.583 -1.120 0.269 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.298 1.387 -0.061 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.433 0.738 -1.441 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.047 -1.173 0.248 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.068 -0.645 -1.090 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.556 0.760 -0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.201 0.701 -1.867 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.364 -2.248 -1.964 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.497 -0.903 -2.742 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.637 -1.986 -1.622 1.00 0.00 H new ATOM 63 N GLU A 5 -5.458 1.973 0.450 1.00 0.00 N ATOM 64 CA GLU A 5 -4.189 2.733 0.271 1.00 0.00 C ATOM 65 C GLU A 5 -3.118 2.141 1.179 1.00 0.00 C ATOM 66 O GLU A 5 -1.958 2.068 0.824 1.00 0.00 O ATOM 67 CB GLU A 5 -4.513 4.176 0.669 1.00 0.00 C ATOM 68 CG GLU A 5 -4.622 5.045 -0.590 1.00 0.00 C ATOM 69 CD GLU A 5 -5.972 5.765 -0.603 1.00 0.00 C ATOM 70 OE1 GLU A 5 -6.441 6.122 0.465 1.00 0.00 O ATOM 71 OE2 GLU A 5 -6.514 5.946 -1.680 1.00 0.00 O ATOM 0 H GLU A 5 -6.267 2.530 0.726 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.812 2.687 -0.751 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.448 4.208 1.228 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.736 4.566 1.326 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.811 5.772 -0.613 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.520 4.426 -1.481 1.00 0.00 H new ATOM 78 N LYS A 6 -3.508 1.678 2.334 1.00 0.00 N ATOM 79 CA LYS A 6 -2.522 1.047 3.247 1.00 0.00 C ATOM 80 C LYS A 6 -1.958 -0.207 2.574 1.00 0.00 C ATOM 81 O LYS A 6 -0.943 -0.740 2.979 1.00 0.00 O ATOM 82 CB LYS A 6 -3.313 0.677 4.501 1.00 0.00 C ATOM 83 CG LYS A 6 -2.380 0.674 5.714 1.00 0.00 C ATOM 84 CD LYS A 6 -3.158 1.103 6.960 1.00 0.00 C ATOM 85 CE LYS A 6 -2.670 0.303 8.169 1.00 0.00 C ATOM 86 NZ LYS A 6 -2.985 1.156 9.348 1.00 0.00 N ATOM 0 H LYS A 6 -4.466 1.710 2.682 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.685 1.702 3.488 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.124 1.389 4.655 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.770 -0.305 4.378 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.960 -0.321 5.860 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.543 1.352 5.544 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.021 2.170 7.137 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.225 0.939 6.809 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.174 -0.661 8.234 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.601 0.100 8.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.679 0.674 10.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.486 2.065 9.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.010 1.326 9.389 1.00 0.00 H new ATOM 100 N LEU A 7 -2.614 -0.677 1.539 1.00 0.00 N ATOM 101 CA LEU A 7 -2.127 -1.884 0.829 1.00 0.00 C ATOM 102 C LEU A 7 -1.242 -1.463 -0.353 1.00 0.00 C ATOM 103 O LEU A 7 -0.356 -2.183 -0.768 1.00 0.00 O ATOM 104 CB LEU A 7 -3.409 -2.614 0.375 1.00 0.00 C ATOM 105 CG LEU A 7 -3.707 -2.353 -1.107 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.915 -3.339 -1.972 1.00 0.00 C ATOM 107 CD2 LEU A 7 -5.205 -2.540 -1.364 1.00 0.00 C ATOM 0 H LEU A 7 -3.469 -0.269 1.160 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.510 -2.535 1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.298 -3.685 0.542 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.252 -2.283 0.981 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.416 -1.334 -1.362 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.128 -3.152 -3.025 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.848 -3.208 -1.789 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.204 -4.359 -1.719 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.419 -2.355 -2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.493 -3.560 -1.109 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.770 -1.839 -0.750 1.00 0.00 H new ATOM 119 N MET A 8 -1.482 -0.296 -0.891 1.00 0.00 N ATOM 120 CA MET A 8 -0.670 0.190 -2.038 1.00 0.00 C ATOM 121 C MET A 8 0.578 0.913 -1.532 1.00 0.00 C ATOM 122 O MET A 8 1.691 0.567 -1.877 1.00 0.00 O ATOM 123 CB MET A 8 -1.587 1.159 -2.785 1.00 0.00 C ATOM 124 CG MET A 8 -1.010 1.442 -4.174 1.00 0.00 C ATOM 125 SD MET A 8 -2.262 2.263 -5.190 1.00 0.00 S ATOM 126 CE MET A 8 -1.367 2.181 -6.761 1.00 0.00 C ATOM 0 H MET A 8 -2.213 0.344 -0.580 1.00 0.00 H new ATOM 0 HA MET A 8 -0.327 -0.623 -2.678 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.587 0.734 -2.875 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.685 2.089 -2.224 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.124 2.071 -4.090 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.696 0.511 -4.646 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.967 2.640 -7.546 1.00 0.00 H new ATOM 0 HE2 MET A 8 -0.421 2.714 -6.669 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.173 1.139 -7.015 1.00 0.00 H new ATOM 136 N LYS A 9 0.400 1.915 -0.711 1.00 0.00 N ATOM 137 CA LYS A 9 1.576 2.665 -0.176 1.00 0.00 C ATOM 138 C LYS A 9 2.578 1.698 0.458 1.00 0.00 C ATOM 139 O LYS A 9 3.750 1.988 0.555 1.00 0.00 O ATOM 140 CB LYS A 9 0.999 3.610 0.881 1.00 0.00 C ATOM 141 CG LYS A 9 0.944 5.037 0.323 1.00 0.00 C ATOM 142 CD LYS A 9 -0.461 5.611 0.522 1.00 0.00 C ATOM 143 CE LYS A 9 -0.809 6.528 -0.652 1.00 0.00 C ATOM 144 NZ LYS A 9 -1.552 7.666 -0.044 1.00 0.00 N ATOM 0 H LYS A 9 -0.509 2.247 -0.388 1.00 0.00 H new ATOM 0 HA LYS A 9 2.109 3.206 -0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.000 3.283 1.169 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.614 3.584 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.679 5.664 0.827 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.200 5.034 -0.736 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.189 4.803 0.594 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.509 6.167 1.458 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.090 6.872 -1.164 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.418 6.009 -1.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.825 8.339 -0.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.406 7.309 0.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.945 8.146 0.651 1.00 0.00 H new ATOM 158 N ALA A 10 2.126 0.552 0.889 1.00 0.00 N ATOM 159 CA ALA A 10 3.058 -0.427 1.513 1.00 0.00 C ATOM 160 C ALA A 10 3.990 -1.019 0.456 1.00 0.00 C ATOM 161 O ALA A 10 5.185 -1.097 0.645 1.00 0.00 O ATOM 162 CB ALA A 10 2.157 -1.517 2.098 1.00 0.00 C ATOM 0 H ALA A 10 1.152 0.252 0.836 1.00 0.00 H new ATOM 0 HA ALA A 10 3.689 0.034 2.273 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.772 -2.279 2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.485 -1.077 2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.572 -1.973 1.299 1.00 0.00 H new ATOM 168 N PHE A 11 3.454 -1.439 -0.655 1.00 0.00 N ATOM 169 CA PHE A 11 4.312 -2.032 -1.716 1.00 0.00 C ATOM 170 C PHE A 11 5.346 -1.015 -2.206 1.00 0.00 C ATOM 171 O PHE A 11 6.324 -1.368 -2.836 1.00 0.00 O ATOM 172 CB PHE A 11 3.342 -2.405 -2.842 1.00 0.00 C ATOM 173 CG PHE A 11 2.220 -3.284 -2.316 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.363 -3.987 -1.108 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.029 -3.387 -3.044 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.316 -4.787 -0.635 1.00 0.00 C ATOM 177 CE2 PHE A 11 -0.016 -4.187 -2.570 1.00 0.00 C ATOM 178 CZ PHE A 11 0.127 -4.888 -1.367 1.00 0.00 C ATOM 0 H PHE A 11 2.459 -1.397 -0.874 1.00 0.00 H new ATOM 0 HA PHE A 11 4.874 -2.894 -1.356 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.925 -1.500 -3.284 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.879 -2.928 -3.633 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.281 -3.910 -0.544 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.917 -2.848 -3.973 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.426 -5.326 0.294 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.934 -4.264 -3.133 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.680 -5.507 -1.003 1.00 0.00 H new ATOM 188 N GLU A 12 5.137 0.243 -1.928 1.00 0.00 N ATOM 189 CA GLU A 12 6.107 1.278 -2.386 1.00 0.00 C ATOM 190 C GLU A 12 6.841 1.896 -1.192 1.00 0.00 C ATOM 191 O GLU A 12 8.034 2.126 -1.235 1.00 0.00 O ATOM 192 CB GLU A 12 5.245 2.337 -3.071 1.00 0.00 C ATOM 193 CG GLU A 12 5.498 2.313 -4.579 1.00 0.00 C ATOM 194 CD GLU A 12 6.895 2.864 -4.871 1.00 0.00 C ATOM 195 OE1 GLU A 12 7.183 3.962 -4.424 1.00 0.00 O ATOM 196 OE2 GLU A 12 7.652 2.180 -5.538 1.00 0.00 O ATOM 0 H GLU A 12 4.337 0.599 -1.404 1.00 0.00 H new ATOM 0 HA GLU A 12 6.868 0.862 -3.046 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.191 2.149 -2.867 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.477 3.323 -2.670 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.411 1.294 -4.957 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.745 2.910 -5.094 1.00 0.00 H new ATOM 203 N SER A 13 6.130 2.186 -0.140 1.00 0.00 N ATOM 204 CA SER A 13 6.770 2.816 1.051 1.00 0.00 C ATOM 205 C SER A 13 7.517 1.782 1.894 1.00 0.00 C ATOM 206 O SER A 13 8.469 2.103 2.579 1.00 0.00 O ATOM 207 CB SER A 13 5.620 3.433 1.848 1.00 0.00 C ATOM 208 OG SER A 13 5.003 2.429 2.644 1.00 0.00 O ATOM 0 H SER A 13 5.129 2.014 -0.052 1.00 0.00 H new ATOM 0 HA SER A 13 7.511 3.560 0.758 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.993 4.237 2.482 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.890 3.875 1.170 1.00 0.00 H new ATOM 0 HG SER A 13 4.253 2.036 2.151 1.00 0.00 H new