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 -44:sc= 0.135 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 83:sc= 0.04 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -8.660 -0.850 3.922 1.00 0.00 N ATOM 31 CA THR A 3 -7.271 -0.287 3.925 1.00 0.00 C ATOM 32 C THR A 3 -6.590 -0.500 2.569 1.00 0.00 C ATOM 33 O THR A 3 -5.491 -1.015 2.490 1.00 0.00 O ATOM 34 CB THR A 3 -6.528 -1.047 5.027 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.490 -2.431 4.712 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.246 -0.847 6.364 1.00 0.00 C ATOM 0 HA THR A 3 -7.274 0.788 4.103 1.00 0.00 H new ATOM 0 HB THR A 3 -5.510 -0.665 5.102 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.370 -2.718 4.391 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.715 -1.389 7.147 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.269 0.215 6.609 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.266 -1.224 6.289 1.00 0.00 H new ATOM 44 N LEU A 4 -7.232 -0.105 1.501 1.00 0.00 N ATOM 45 CA LEU A 4 -6.617 -0.283 0.156 1.00 0.00 C ATOM 46 C LEU A 4 -5.350 0.562 0.052 1.00 0.00 C ATOM 47 O LEU A 4 -4.285 0.058 -0.244 1.00 0.00 O ATOM 48 CB LEU A 4 -7.674 0.197 -0.840 1.00 0.00 C ATOM 49 CG LEU A 4 -8.774 -0.858 -0.966 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.912 -0.311 -1.831 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.198 -2.116 -1.619 1.00 0.00 C ATOM 0 H LEU A 4 -8.154 0.332 1.503 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.330 -1.317 -0.036 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.100 1.143 -0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.217 0.378 -1.813 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.158 -1.103 0.024 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.695 -1.064 -1.920 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.322 0.586 -1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.530 -0.066 -2.822 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.980 -2.870 -1.710 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.815 -1.869 -2.609 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.388 -2.507 -1.004 1.00 0.00 H new ATOM 63 N GLU A 5 -5.447 1.839 0.308 1.00 0.00 N ATOM 64 CA GLU A 5 -4.231 2.696 0.234 1.00 0.00 C ATOM 65 C GLU A 5 -3.187 2.163 1.206 1.00 0.00 C ATOM 66 O GLU A 5 -2.002 2.176 0.934 1.00 0.00 O ATOM 67 CB GLU A 5 -4.690 4.100 0.633 1.00 0.00 C ATOM 68 CG GLU A 5 -3.545 5.096 0.419 1.00 0.00 C ATOM 69 CD GLU A 5 -3.263 5.844 1.724 1.00 0.00 C ATOM 70 OE1 GLU A 5 -4.190 6.427 2.261 1.00 0.00 O ATOM 71 OE2 GLU A 5 -2.125 5.821 2.162 1.00 0.00 O ATOM 0 H GLU A 5 -6.309 2.322 0.563 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.780 2.704 -0.758 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.556 4.393 0.039 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.002 4.108 1.677 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.649 4.570 0.089 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.807 5.803 -0.368 1.00 0.00 H new ATOM 78 N LYS A 6 -3.624 1.658 2.326 1.00 0.00 N ATOM 79 CA LYS A 6 -2.666 1.082 3.301 1.00 0.00 C ATOM 80 C LYS A 6 -2.012 -0.156 2.681 1.00 0.00 C ATOM 81 O LYS A 6 -1.024 -0.663 3.175 1.00 0.00 O ATOM 82 CB LYS A 6 -3.511 0.697 4.518 1.00 0.00 C ATOM 83 CG LYS A 6 -2.828 1.190 5.795 1.00 0.00 C ATOM 84 CD LYS A 6 -3.610 0.700 7.015 1.00 0.00 C ATOM 85 CE LYS A 6 -3.151 1.463 8.261 1.00 0.00 C ATOM 86 NZ LYS A 6 -4.319 2.300 8.653 1.00 0.00 N ATOM 0 H LYS A 6 -4.604 1.621 2.605 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.871 1.775 3.577 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.506 1.133 4.435 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.639 -0.385 4.557 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.802 0.823 5.836 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.777 2.279 5.796 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.678 0.849 6.858 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.454 -0.370 7.154 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.870 0.779 9.061 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.278 2.079 8.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.081 2.853 9.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.560 2.946 7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.133 1.686 8.858 1.00 0.00 H new ATOM 100 N LEU A 7 -2.561 -0.645 1.593 1.00 0.00 N ATOM 101 CA LEU A 7 -1.983 -1.841 0.935 1.00 0.00 C ATOM 102 C LEU A 7 -1.154 -1.409 -0.283 1.00 0.00 C ATOM 103 O LEU A 7 -0.220 -2.078 -0.682 1.00 0.00 O ATOM 104 CB LEU A 7 -3.208 -2.694 0.544 1.00 0.00 C ATOM 105 CG LEU A 7 -3.502 -2.596 -0.959 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.595 -3.563 -1.725 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.969 -2.960 -1.215 1.00 0.00 C ATOM 0 H LEU A 7 -3.388 -0.259 1.137 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.303 -2.407 1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.030 -3.735 0.814 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.079 -2.363 1.109 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.313 -1.578 -1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.806 -3.492 -2.792 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.552 -3.305 -1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.781 -4.582 -1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.180 -2.891 -2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.156 -3.978 -0.873 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.615 -2.270 -0.672 1.00 0.00 H new ATOM 119 N MET A 8 -1.494 -0.291 -0.871 1.00 0.00 N ATOM 120 CA MET A 8 -0.738 0.198 -2.056 1.00 0.00 C ATOM 121 C MET A 8 0.557 0.879 -1.608 1.00 0.00 C ATOM 122 O MET A 8 1.643 0.433 -1.921 1.00 0.00 O ATOM 123 CB MET A 8 -1.672 1.207 -2.734 1.00 0.00 C ATOM 124 CG MET A 8 -2.171 0.633 -4.062 1.00 0.00 C ATOM 125 SD MET A 8 -3.783 1.353 -4.462 1.00 0.00 S ATOM 126 CE MET A 8 -3.698 1.113 -6.254 1.00 0.00 C ATOM 0 H MET A 8 -2.268 0.305 -0.577 1.00 0.00 H new ATOM 0 HA MET A 8 -0.455 -0.610 -2.731 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.517 1.430 -2.083 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.146 2.146 -2.907 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.456 0.850 -4.856 1.00 0.00 H new ATOM 0 HG3 MET A 8 -2.252 -0.452 -3.994 1.00 0.00 H new ATOM 0 HE1 MET A 8 -4.609 1.494 -6.716 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.837 1.650 -6.653 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.596 0.050 -6.474 1.00 0.00 H new ATOM 136 N LYS A 9 0.450 1.954 -0.870 1.00 0.00 N ATOM 137 CA LYS A 9 1.676 2.663 -0.393 1.00 0.00 C ATOM 138 C LYS A 9 2.597 1.689 0.346 1.00 0.00 C ATOM 139 O LYS A 9 3.789 1.902 0.442 1.00 0.00 O ATOM 140 CB LYS A 9 1.167 3.748 0.559 1.00 0.00 C ATOM 141 CG LYS A 9 1.277 5.117 -0.116 1.00 0.00 C ATOM 142 CD LYS A 9 -0.031 5.436 -0.841 1.00 0.00 C ATOM 143 CE LYS A 9 0.134 6.724 -1.650 1.00 0.00 C ATOM 144 NZ LYS A 9 -1.189 7.402 -1.567 1.00 0.00 N ATOM 0 H LYS A 9 -0.433 2.372 -0.577 1.00 0.00 H new ATOM 0 HA LYS A 9 2.254 3.084 -1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.131 3.549 0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.748 3.738 1.481 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.489 5.885 0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.107 5.120 -0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.304 4.612 -1.501 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.841 5.548 -0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.925 7.350 -1.238 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.403 6.509 -2.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.155 8.295 -2.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.921 6.785 -1.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.416 7.600 -0.572 1.00 0.00 H new ATOM 158 N ALA A 10 2.056 0.620 0.865 1.00 0.00 N ATOM 159 CA ALA A 10 2.901 -0.366 1.592 1.00 0.00 C ATOM 160 C ALA A 10 3.906 -1.008 0.634 1.00 0.00 C ATOM 161 O ALA A 10 5.072 -1.149 0.944 1.00 0.00 O ATOM 162 CB ALA A 10 1.923 -1.415 2.121 1.00 0.00 C ATOM 0 H ALA A 10 1.064 0.388 0.816 1.00 0.00 H new ATOM 0 HA ALA A 10 3.476 0.097 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.472 -2.180 2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.202 -0.938 2.785 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.397 -1.876 1.285 1.00 0.00 H new ATOM 168 N PHE A 11 3.461 -1.401 -0.530 1.00 0.00 N ATOM 169 CA PHE A 11 4.386 -2.035 -1.509 1.00 0.00 C ATOM 170 C PHE A 11 5.387 -1.006 -2.040 1.00 0.00 C ATOM 171 O PHE A 11 6.438 -1.353 -2.545 1.00 0.00 O ATOM 172 CB PHE A 11 3.482 -2.528 -2.643 1.00 0.00 C ATOM 173 CG PHE A 11 2.376 -3.417 -2.107 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.503 -4.054 -0.863 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.213 -3.599 -2.866 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.471 -4.869 -0.384 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.183 -4.416 -2.387 1.00 0.00 C ATOM 178 CZ PHE A 11 0.311 -5.050 -1.146 1.00 0.00 C ATOM 0 H PHE A 11 2.495 -1.309 -0.844 1.00 0.00 H new ATOM 0 HA PHE A 11 4.966 -2.842 -1.062 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.048 -1.675 -3.164 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.075 -3.079 -3.373 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.398 -3.915 -0.275 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.111 -3.108 -3.822 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.570 -5.358 0.574 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.711 -4.557 -2.975 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.485 -5.679 -0.776 1.00 0.00 H new ATOM 188 N GLU A 12 5.067 0.256 -1.938 1.00 0.00 N ATOM 189 CA GLU A 12 5.997 1.306 -2.446 1.00 0.00 C ATOM 190 C GLU A 12 6.854 1.863 -1.306 1.00 0.00 C ATOM 191 O GLU A 12 8.052 2.016 -1.437 1.00 0.00 O ATOM 192 CB GLU A 12 5.086 2.399 -3.013 1.00 0.00 C ATOM 193 CG GLU A 12 5.296 2.511 -4.525 1.00 0.00 C ATOM 194 CD GLU A 12 6.594 3.270 -4.807 1.00 0.00 C ATOM 195 OE1 GLU A 12 7.609 2.898 -4.242 1.00 0.00 O ATOM 196 OE2 GLU A 12 6.550 4.209 -5.583 1.00 0.00 O ATOM 0 H GLU A 12 4.202 0.605 -1.525 1.00 0.00 H new ATOM 0 HA GLU A 12 6.686 0.915 -3.194 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.043 2.165 -2.797 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.305 3.353 -2.534 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.339 1.517 -4.971 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.453 3.029 -4.982 1.00 0.00 H new ATOM 203 N SER A 13 6.246 2.178 -0.195 1.00 0.00 N ATOM 204 CA SER A 13 7.016 2.739 0.950 1.00 0.00 C ATOM 205 C SER A 13 7.574 1.622 1.834 1.00 0.00 C ATOM 206 O SER A 13 8.633 1.749 2.415 1.00 0.00 O ATOM 207 CB SER A 13 6.011 3.586 1.727 1.00 0.00 C ATOM 208 OG SER A 13 5.370 4.490 0.836 1.00 0.00 O ATOM 0 H SER A 13 5.245 2.070 -0.031 1.00 0.00 H new ATOM 0 HA SER A 13 7.873 3.323 0.614 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.272 2.945 2.207 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.518 4.137 2.520 1.00 0.00 H new ATOM 0 HG SER A 13 4.628 4.035 0.386 1.00 0.00 H new