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 -21:sc= 0.591 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -8.780 -0.323 3.840 1.00 0.00 N ATOM 31 CA THR A 3 -7.356 0.121 3.886 1.00 0.00 C ATOM 32 C THR A 3 -6.673 -0.149 2.546 1.00 0.00 C ATOM 33 O THR A 3 -5.566 -0.649 2.492 1.00 0.00 O ATOM 34 CB THR A 3 -6.714 -0.715 4.994 1.00 0.00 C ATOM 35 OG1 THR A 3 -7.147 -2.063 4.877 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.128 -0.161 6.359 1.00 0.00 C ATOM 0 HA THR A 3 -7.264 1.190 4.078 1.00 0.00 H new ATOM 0 HB THR A 3 -5.629 -0.671 4.901 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.977 -2.096 4.357 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.670 -0.758 7.148 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.797 0.874 6.448 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.213 -0.204 6.455 1.00 0.00 H new ATOM 44 N LEU A 4 -7.324 0.179 1.463 1.00 0.00 N ATOM 45 CA LEU A 4 -6.715 -0.056 0.128 1.00 0.00 C ATOM 46 C LEU A 4 -5.411 0.728 -0.008 1.00 0.00 C ATOM 47 O LEU A 4 -4.396 0.191 -0.403 1.00 0.00 O ATOM 48 CB LEU A 4 -7.761 0.421 -0.884 1.00 0.00 C ATOM 49 CG LEU A 4 -8.177 1.871 -0.602 1.00 0.00 C ATOM 50 CD1 LEU A 4 -7.389 2.816 -1.512 1.00 0.00 C ATOM 51 CD2 LEU A 4 -9.673 2.031 -0.885 1.00 0.00 C ATOM 0 H LEU A 4 -8.253 0.600 1.448 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.460 -1.104 -0.030 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.357 0.344 -1.893 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.636 -0.227 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.970 2.112 0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.685 3.846 -1.311 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.322 2.701 -1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.598 2.575 -2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.973 3.060 -0.686 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.874 1.790 -1.929 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.239 1.357 -0.242 1.00 0.00 H new ATOM 63 N GLU A 5 -5.420 1.986 0.329 1.00 0.00 N ATOM 64 CA GLU A 5 -4.168 2.785 0.228 1.00 0.00 C ATOM 65 C GLU A 5 -3.130 2.197 1.174 1.00 0.00 C ATOM 66 O GLU A 5 -1.953 2.151 0.873 1.00 0.00 O ATOM 67 CB GLU A 5 -4.550 4.209 0.639 1.00 0.00 C ATOM 68 CG GLU A 5 -3.892 5.210 -0.312 1.00 0.00 C ATOM 69 CD GLU A 5 -4.804 6.426 -0.486 1.00 0.00 C ATOM 70 OE1 GLU A 5 -4.750 7.307 0.356 1.00 0.00 O ATOM 71 OE2 GLU A 5 -5.542 6.455 -1.457 1.00 0.00 O ATOM 0 H GLU A 5 -6.236 2.494 0.669 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.740 2.777 -0.774 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.633 4.327 0.615 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.231 4.401 1.663 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.925 5.521 0.083 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.706 4.741 -1.278 1.00 0.00 H new ATOM 78 N LYS A 6 -3.566 1.712 2.303 1.00 0.00 N ATOM 79 CA LYS A 6 -2.614 1.087 3.251 1.00 0.00 C ATOM 80 C LYS A 6 -2.034 -0.177 2.609 1.00 0.00 C ATOM 81 O LYS A 6 -1.053 -0.726 3.072 1.00 0.00 O ATOM 82 CB LYS A 6 -3.448 0.735 4.486 1.00 0.00 C ATOM 83 CG LYS A 6 -2.678 1.117 5.754 1.00 0.00 C ATOM 84 CD LYS A 6 -2.613 -0.086 6.698 1.00 0.00 C ATOM 85 CE LYS A 6 -4.012 -0.390 7.236 1.00 0.00 C ATOM 86 NZ LYS A 6 -3.782 -1.158 8.491 1.00 0.00 N ATOM 0 H LYS A 6 -4.540 1.723 2.606 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.781 1.740 3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.402 1.262 4.455 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.673 -0.331 4.493 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.671 1.444 5.495 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.167 1.955 6.250 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.218 -0.954 6.171 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.932 0.122 7.523 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.568 0.527 7.430 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.594 -0.970 6.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.697 -1.404 8.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.256 -2.029 8.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.232 -0.579 9.157 1.00 0.00 H new ATOM 100 N LEU A 7 -2.638 -0.640 1.538 1.00 0.00 N ATOM 101 CA LEU A 7 -2.127 -1.858 0.862 1.00 0.00 C ATOM 102 C LEU A 7 -1.244 -1.458 -0.329 1.00 0.00 C ATOM 103 O LEU A 7 -0.383 -2.202 -0.755 1.00 0.00 O ATOM 104 CB LEU A 7 -3.393 -2.621 0.422 1.00 0.00 C ATOM 105 CG LEU A 7 -3.653 -2.446 -1.080 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.827 -3.468 -1.867 1.00 0.00 C ATOM 107 CD2 LEU A 7 -5.144 -2.662 -1.368 1.00 0.00 C ATOM 0 H LEU A 7 -3.463 -0.220 1.109 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.502 -2.479 1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.281 -3.680 0.653 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.253 -2.261 0.987 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.365 -1.439 -1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.013 -3.342 -2.934 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.767 -3.314 -1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.112 -4.476 -1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.330 -2.538 -2.435 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.431 -3.669 -1.064 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.732 -1.933 -0.810 1.00 0.00 H new ATOM 119 N MET A 8 -1.456 -0.282 -0.862 1.00 0.00 N ATOM 120 CA MET A 8 -0.641 0.180 -2.017 1.00 0.00 C ATOM 121 C MET A 8 0.623 0.874 -1.511 1.00 0.00 C ATOM 122 O MET A 8 1.728 0.491 -1.841 1.00 0.00 O ATOM 123 CB MET A 8 -1.539 1.168 -2.765 1.00 0.00 C ATOM 124 CG MET A 8 -1.365 0.977 -4.273 1.00 0.00 C ATOM 125 SD MET A 8 -2.911 1.399 -5.117 1.00 0.00 S ATOM 126 CE MET A 8 -2.193 2.483 -6.376 1.00 0.00 C ATOM 0 H MET A 8 -2.164 0.379 -0.542 1.00 0.00 H new ATOM 0 HA MET A 8 -0.321 -0.640 -2.660 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.581 1.011 -2.486 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.284 2.190 -2.486 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.555 1.607 -4.639 1.00 0.00 H new ATOM 0 HG3 MET A 8 -1.089 -0.055 -4.490 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.984 2.865 -7.022 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.686 3.317 -5.891 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.476 1.921 -6.974 1.00 0.00 H new ATOM 136 N LYS A 9 0.464 1.890 -0.703 1.00 0.00 N ATOM 137 CA LYS A 9 1.653 2.610 -0.157 1.00 0.00 C ATOM 138 C LYS A 9 2.612 1.607 0.497 1.00 0.00 C ATOM 139 O LYS A 9 3.800 1.841 0.590 1.00 0.00 O ATOM 140 CB LYS A 9 1.070 3.590 0.875 1.00 0.00 C ATOM 141 CG LYS A 9 2.086 3.865 1.990 1.00 0.00 C ATOM 142 CD LYS A 9 1.895 2.845 3.117 1.00 0.00 C ATOM 143 CE LYS A 9 1.613 3.578 4.432 1.00 0.00 C ATOM 144 NZ LYS A 9 2.361 2.811 5.468 1.00 0.00 N ATOM 0 H LYS A 9 -0.439 2.253 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 9 2.228 3.131 -0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.798 4.525 0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.156 3.177 1.302 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.100 3.802 1.596 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.955 4.877 2.374 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.069 2.175 2.878 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.788 2.228 3.217 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.950 4.614 4.387 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.545 3.600 4.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.217 3.253 6.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.014 1.831 5.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.375 2.813 5.237 1.00 0.00 H new ATOM 158 N ALA A 10 2.100 0.493 0.946 1.00 0.00 N ATOM 159 CA ALA A 10 2.975 -0.526 1.588 1.00 0.00 C ATOM 160 C ALA A 10 3.918 -1.137 0.549 1.00 0.00 C ATOM 161 O ALA A 10 5.073 -1.398 0.823 1.00 0.00 O ATOM 162 CB ALA A 10 2.018 -1.587 2.130 1.00 0.00 C ATOM 0 H ALA A 10 1.112 0.245 0.895 1.00 0.00 H new ATOM 0 HA ALA A 10 3.598 -0.100 2.375 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.589 -2.376 2.620 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.339 -1.131 2.850 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.443 -2.013 1.308 1.00 0.00 H new ATOM 168 N PHE A 11 3.432 -1.370 -0.640 1.00 0.00 N ATOM 169 CA PHE A 11 4.293 -1.967 -1.698 1.00 0.00 C ATOM 170 C PHE A 11 5.285 -0.928 -2.231 1.00 0.00 C ATOM 171 O PHE A 11 6.238 -1.261 -2.911 1.00 0.00 O ATOM 172 CB PHE A 11 3.322 -2.386 -2.805 1.00 0.00 C ATOM 173 CG PHE A 11 2.235 -3.295 -2.259 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.411 -3.981 -1.047 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.043 -3.447 -2.978 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.395 -4.814 -0.561 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.029 -4.280 -2.491 1.00 0.00 C ATOM 178 CZ PHE A 11 0.205 -4.963 -1.283 1.00 0.00 C ATOM 0 H PHE A 11 2.473 -1.172 -0.924 1.00 0.00 H new ATOM 0 HA PHE A 11 4.881 -2.805 -1.323 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.870 -1.500 -3.252 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.867 -2.900 -3.597 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.329 -3.867 -0.490 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.906 -2.920 -3.911 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.530 -5.342 0.372 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.889 -4.395 -3.048 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.578 -5.606 -0.907 1.00 0.00 H new ATOM 188 N GLU A 12 5.069 0.326 -1.935 1.00 0.00 N ATOM 189 CA GLU A 12 5.999 1.382 -2.435 1.00 0.00 C ATOM 190 C GLU A 12 6.845 1.937 -1.287 1.00 0.00 C ATOM 191 O GLU A 12 8.033 2.146 -1.427 1.00 0.00 O ATOM 192 CB GLU A 12 5.090 2.473 -3.007 1.00 0.00 C ATOM 193 CG GLU A 12 5.320 2.597 -4.515 1.00 0.00 C ATOM 194 CD GLU A 12 5.050 4.036 -4.957 1.00 0.00 C ATOM 195 OE1 GLU A 12 5.396 4.939 -4.212 1.00 0.00 O ATOM 196 OE2 GLU A 12 4.501 4.212 -6.032 1.00 0.00 O ATOM 0 H GLU A 12 4.291 0.665 -1.370 1.00 0.00 H new ATOM 0 HA GLU A 12 6.694 0.996 -3.180 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.046 2.232 -2.807 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.296 3.425 -2.518 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.344 2.316 -4.762 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.663 1.912 -5.051 1.00 0.00 H new ATOM 203 N SER A 13 6.239 2.186 -0.158 1.00 0.00 N ATOM 204 CA SER A 13 7.003 2.735 0.995 1.00 0.00 C ATOM 205 C SER A 13 7.562 1.604 1.857 1.00 0.00 C ATOM 206 O SER A 13 8.605 1.733 2.470 1.00 0.00 O ATOM 207 CB SER A 13 5.992 3.565 1.785 1.00 0.00 C ATOM 208 OG SER A 13 6.683 4.545 2.547 1.00 0.00 O ATOM 0 H SER A 13 5.246 2.032 0.015 1.00 0.00 H new ATOM 0 HA SER A 13 7.856 3.332 0.672 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.288 4.046 1.105 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.410 2.920 2.443 1.00 0.00 H new ATOM 0 HG SER A 13 6.037 5.080 3.054 1.00 0.00 H new