USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 124 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 Set 1.1: A 7 CYS SG : rot 180:sc= 0.0246 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -125:sc= -0.0703 (180deg=-0.976) USER MOD Single : A 5 SER OG : rot -27:sc= 0.405 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -150:sc= -0.128 (180deg=-0.557) USER MOD ----------------------------------------------------------------- ATOM 56 N SER A 5 -4.807 1.919 4.936 1.00 0.00 N ATOM 57 CA SER A 5 -4.875 0.465 5.025 1.00 0.00 C ATOM 58 C SER A 5 -4.060 -0.151 3.887 1.00 0.00 C ATOM 59 O SER A 5 -2.900 -0.503 4.092 1.00 0.00 O ATOM 60 CB SER A 5 -6.341 0.004 5.056 1.00 0.00 C ATOM 61 OG SER A 5 -7.073 0.456 3.935 1.00 0.00 O ATOM 0 HA SER A 5 -4.431 0.116 5.957 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.376 -1.085 5.094 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.815 0.370 5.967 1.00 0.00 H new ATOM 0 HG SER A 5 -6.673 1.284 3.596 1.00 0.00 H new ATOM 67 N THR A 6 -4.649 -0.263 2.690 1.00 0.00 N ATOM 68 CA THR A 6 -3.976 -0.773 1.501 1.00 0.00 C ATOM 69 C THR A 6 -2.816 0.137 1.088 1.00 0.00 C ATOM 70 O THR A 6 -1.823 -0.345 0.549 1.00 0.00 O ATOM 71 CB THR A 6 -4.990 -0.973 0.366 1.00 0.00 C ATOM 72 OG1 THR A 6 -4.402 -1.724 -0.676 1.00 0.00 O ATOM 73 CG2 THR A 6 -5.509 0.348 -0.207 1.00 0.00 C ATOM 0 H THR A 6 -5.620 0.003 2.524 1.00 0.00 H new ATOM 0 HA THR A 6 -3.541 -1.745 1.733 1.00 0.00 H new ATOM 0 HB THR A 6 -5.839 -1.505 0.795 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.054 -1.850 -1.397 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.222 0.143 -1.006 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.001 0.918 0.581 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.674 0.925 -0.605 1.00 0.00 H new ATOM 81 N CYS A 7 -2.937 1.444 1.362 1.00 0.00 N ATOM 82 CA CYS A 7 -1.878 2.421 1.164 1.00 0.00 C ATOM 83 C CYS A 7 -0.644 2.049 1.990 1.00 0.00 C ATOM 84 O CYS A 7 0.454 1.968 1.444 1.00 0.00 O ATOM 85 CB CYS A 7 -2.395 3.815 1.535 1.00 0.00 C ATOM 86 SG CYS A 7 -1.122 5.106 1.519 1.00 0.00 S ATOM 0 H CYS A 7 -3.795 1.851 1.735 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.582 2.427 0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.188 4.093 0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.842 3.773 2.528 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.656 6.246 1.843 1.00 0.00 H new ATOM 91 N VAL A 8 -0.825 1.825 3.298 1.00 0.00 N ATOM 92 CA VAL A 8 0.257 1.498 4.219 1.00 0.00 C ATOM 93 C VAL A 8 0.880 0.147 3.863 1.00 0.00 C ATOM 94 O VAL A 8 2.099 0.055 3.747 1.00 0.00 O ATOM 95 CB VAL A 8 -0.253 1.545 5.670 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.801 1.030 6.660 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.606 2.989 6.047 1.00 0.00 C ATOM 0 H VAL A 8 -1.740 1.868 3.746 1.00 0.00 H new ATOM 0 HA VAL A 8 1.047 2.243 4.126 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.132 0.903 5.728 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.403 1.079 7.674 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.053 -0.003 6.419 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.697 1.647 6.592 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.967 3.019 7.075 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.281 3.616 5.955 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.383 3.360 5.379 1.00 0.00 H new ATOM 107 N LEU A 9 0.056 -0.892 3.682 1.00 0.00 N ATOM 108 CA LEU A 9 0.515 -2.228 3.319 1.00 0.00 C ATOM 109 C LEU A 9 1.317 -2.198 2.014 1.00 0.00 C ATOM 110 O LEU A 9 2.384 -2.805 1.936 1.00 0.00 O ATOM 111 CB LEU A 9 -0.686 -3.177 3.198 1.00 0.00 C ATOM 112 CG LEU A 9 -1.389 -3.448 4.541 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.746 -4.110 4.277 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.553 -4.359 5.449 1.00 0.00 C ATOM 0 H LEU A 9 -0.956 -0.823 3.786 1.00 0.00 H new ATOM 0 HA LEU A 9 1.176 -2.594 4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.406 -2.752 2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.350 -4.124 2.774 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.520 -2.493 5.050 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.247 -4.304 5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.362 -3.447 3.670 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.595 -5.051 3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.084 -4.525 6.386 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.386 -5.315 4.952 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.407 -3.885 5.655 1.00 0.00 H new ATOM 126 N GLY A 10 0.815 -1.475 1.006 1.00 0.00 N ATOM 127 CA GLY A 10 1.470 -1.296 -0.280 1.00 0.00 C ATOM 128 C GLY A 10 2.817 -0.587 -0.142 1.00 0.00 C ATOM 129 O GLY A 10 3.791 -0.995 -0.772 1.00 0.00 O ATOM 0 H GLY A 10 -0.080 -0.990 1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.618 -2.268 -0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.822 -0.719 -0.940 1.00 0.00 H new ATOM 133 N LYS A 11 2.871 0.469 0.679 1.00 0.00 N ATOM 134 CA LYS A 11 4.070 1.260 0.919 1.00 0.00 C ATOM 135 C LYS A 11 5.163 0.402 1.564 1.00 0.00 C ATOM 136 O LYS A 11 6.293 0.388 1.084 1.00 0.00 O ATOM 137 CB LYS A 11 3.703 2.473 1.784 1.00 0.00 C ATOM 138 CG LYS A 11 4.858 3.470 1.919 1.00 0.00 C ATOM 139 CD LYS A 11 4.588 4.557 2.970 1.00 0.00 C ATOM 140 CE LYS A 11 3.351 5.422 2.684 1.00 0.00 C ATOM 141 NZ LYS A 11 2.106 4.819 3.195 1.00 0.00 N ATOM 0 H LYS A 11 2.061 0.799 1.203 1.00 0.00 H new ATOM 0 HA LYS A 11 4.473 1.621 -0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.841 2.978 1.348 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.405 2.131 2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.767 2.931 2.186 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.039 3.942 0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.467 4.082 3.944 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.462 5.205 3.038 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.487 6.404 3.137 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.261 5.576 1.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.417 4.736 2.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.310 3.874 3.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.712 5.420 3.946 1.00 0.00 H new ATOM 155 N LEU A 12 4.821 -0.326 2.635 1.00 0.00 N ATOM 156 CA LEU A 12 5.731 -1.232 3.325 1.00 0.00 C ATOM 157 C LEU A 12 6.252 -2.303 2.367 1.00 0.00 C ATOM 158 O LEU A 12 7.458 -2.525 2.301 1.00 0.00 O ATOM 159 CB LEU A 12 5.023 -1.880 4.523 1.00 0.00 C ATOM 160 CG LEU A 12 4.670 -0.879 5.636 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.698 -1.539 6.619 1.00 0.00 C ATOM 162 CD2 LEU A 12 5.915 -0.404 6.398 1.00 0.00 C ATOM 0 H LEU A 12 3.889 -0.297 3.048 1.00 0.00 H new ATOM 0 HA LEU A 12 6.583 -0.659 3.691 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.110 -2.365 4.178 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.662 -2.660 4.935 1.00 0.00 H new ATOM 0 HG LEU A 12 4.212 -0.008 5.168 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.445 -0.833 7.410 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.791 -1.833 6.091 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.166 -2.421 7.056 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.619 0.301 7.175 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.410 -1.260 6.855 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.601 0.085 5.706 1.00 0.00 H new ATOM 174 N SER A 13 5.349 -2.947 1.618 1.00 0.00 N ATOM 175 CA SER A 13 5.691 -3.970 0.638 1.00 0.00 C ATOM 176 C SER A 13 6.679 -3.440 -0.407 1.00 0.00 C ATOM 177 O SER A 13 7.639 -4.129 -0.745 1.00 0.00 O ATOM 178 CB SER A 13 4.413 -4.496 -0.024 1.00 0.00 C ATOM 179 OG SER A 13 4.724 -5.520 -0.943 1.00 0.00 O ATOM 0 H SER A 13 4.347 -2.765 1.681 1.00 0.00 H new ATOM 0 HA SER A 13 6.186 -4.793 1.154 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.731 -4.876 0.737 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.899 -3.682 -0.536 1.00 0.00 H new ATOM 0 HG SER A 13 3.899 -5.849 -1.358 1.00 0.00 H new ATOM 185 N GLN A 14 6.449 -2.217 -0.904 1.00 0.00 N ATOM 186 CA GLN A 14 7.298 -1.562 -1.889 1.00 0.00 C ATOM 187 C GLN A 14 8.704 -1.325 -1.331 1.00 0.00 C ATOM 188 O GLN A 14 9.682 -1.637 -2.004 1.00 0.00 O ATOM 189 CB GLN A 14 6.638 -0.253 -2.341 1.00 0.00 C ATOM 190 CG GLN A 14 7.450 0.455 -3.431 1.00 0.00 C ATOM 191 CD GLN A 14 6.737 1.715 -3.918 1.00 0.00 C ATOM 192 OE1 GLN A 14 6.260 1.763 -5.050 1.00 0.00 O ATOM 193 NE2 GLN A 14 6.668 2.738 -3.062 1.00 0.00 N ATOM 0 H GLN A 14 5.649 -1.650 -0.622 1.00 0.00 H new ATOM 0 HA GLN A 14 7.409 -2.212 -2.757 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.636 -0.463 -2.715 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.526 0.411 -1.484 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.434 0.718 -3.043 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.609 -0.224 -4.269 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.078 2.653 -2.132 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.205 3.604 -3.338 1.00 0.00 H new ATOM 202 N GLU A 15 8.803 -0.778 -0.112 1.00 0.00 N ATOM 203 CA GLU A 15 10.070 -0.497 0.556 1.00 0.00 C ATOM 204 C GLU A 15 10.875 -1.781 0.779 1.00 0.00 C ATOM 205 O GLU A 15 12.065 -1.821 0.471 1.00 0.00 O ATOM 206 CB GLU A 15 9.806 0.211 1.891 1.00 0.00 C ATOM 207 CG GLU A 15 9.319 1.649 1.680 1.00 0.00 C ATOM 208 CD GLU A 15 8.878 2.279 2.999 1.00 0.00 C ATOM 209 OE1 GLU A 15 7.828 1.839 3.517 1.00 0.00 O ATOM 210 OE2 GLU A 15 9.597 3.188 3.468 1.00 0.00 O ATOM 0 H GLU A 15 7.988 -0.516 0.443 1.00 0.00 H new ATOM 0 HA GLU A 15 10.661 0.157 -0.085 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.061 -0.347 2.458 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.719 0.219 2.486 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.117 2.245 1.237 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.488 1.655 0.975 1.00 0.00 H new ATOM 217 N LEU A 16 10.223 -2.825 1.305 1.00 0.00 N ATOM 218 CA LEU A 16 10.834 -4.124 1.552 1.00 0.00 C ATOM 219 C LEU A 16 11.351 -4.737 0.249 1.00 0.00 C ATOM 220 O LEU A 16 12.481 -5.218 0.212 1.00 0.00 O ATOM 221 CB LEU A 16 9.822 -5.058 2.232 1.00 0.00 C ATOM 222 CG LEU A 16 9.500 -4.650 3.681 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.232 -5.376 4.144 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.650 -4.994 4.638 1.00 0.00 C ATOM 0 H LEU A 16 9.240 -2.784 1.573 1.00 0.00 H new ATOM 0 HA LEU A 16 11.686 -3.989 2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.900 -5.069 1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.215 -6.075 2.226 1.00 0.00 H new ATOM 0 HG LEU A 16 9.353 -3.570 3.699 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.002 -5.088 5.170 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.399 -5.103 3.496 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.391 -6.453 4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.384 -4.690 5.650 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.832 -6.069 4.617 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.552 -4.468 4.327 1.00 0.00 H new ATOM 236 N HIS A 17 10.541 -4.706 -0.817 1.00 0.00 N ATOM 237 CA HIS A 17 10.928 -5.214 -2.125 1.00 0.00 C ATOM 238 C HIS A 17 12.093 -4.418 -2.720 1.00 0.00 C ATOM 239 O HIS A 17 12.966 -5.002 -3.358 1.00 0.00 O ATOM 240 CB HIS A 17 9.725 -5.201 -3.073 1.00 0.00 C ATOM 241 CG HIS A 17 10.076 -5.712 -4.446 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.544 -7.000 -4.663 1.00 0.00 N ATOM 243 CD2 HIS A 17 10.109 -5.103 -5.677 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.817 -7.109 -5.974 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.576 -5.983 -6.649 1.00 0.00 N ATOM 0 H HIS A 17 9.595 -4.324 -0.789 1.00 0.00 H new ATOM 0 HA HIS A 17 11.268 -6.242 -1.997 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.927 -5.813 -2.653 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.339 -4.185 -3.153 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.813 -4.081 -5.865 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.192 -8.012 -6.433 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.704 -5.808 -7.646 1.00 0.00 H new ATOM 253 N LYS A 18 12.101 -3.092 -2.525 1.00 0.00 N ATOM 254 CA LYS A 18 13.125 -2.205 -3.053 1.00 0.00 C ATOM 255 C LYS A 18 14.487 -2.565 -2.464 1.00 0.00 C ATOM 256 O LYS A 18 15.399 -2.901 -3.215 1.00 0.00 O ATOM 257 CB LYS A 18 12.740 -0.742 -2.780 1.00 0.00 C ATOM 258 CG LYS A 18 13.803 0.278 -3.212 1.00 0.00 C ATOM 259 CD LYS A 18 14.208 0.235 -4.693 1.00 0.00 C ATOM 260 CE LYS A 18 13.068 0.582 -5.662 1.00 0.00 C ATOM 261 NZ LYS A 18 12.250 -0.590 -6.017 1.00 0.00 N ATOM 0 H LYS A 18 11.383 -2.607 -1.987 1.00 0.00 H new ATOM 0 HA LYS A 18 13.198 -2.329 -4.134 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.807 -0.520 -3.299 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.548 -0.621 -1.714 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.433 1.278 -2.985 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.696 0.123 -2.606 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.032 0.930 -4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.581 -0.762 -4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.431 1.342 -5.210 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.487 1.016 -6.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.867 -0.468 -6.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.839 -1.447 -5.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.466 -0.684 -5.340 1.00 0.00 H new ATOM 275 N LEU A 19 14.623 -2.512 -1.132 1.00 0.00 N ATOM 276 CA LEU A 19 15.881 -2.810 -0.459 1.00 0.00 C ATOM 277 C LEU A 19 16.304 -4.268 -0.661 1.00 0.00 C ATOM 278 O LEU A 19 17.497 -4.537 -0.773 1.00 0.00 O ATOM 279 CB LEU A 19 15.836 -2.369 1.014 1.00 0.00 C ATOM 280 CG LEU A 19 14.870 -3.161 1.913 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.557 -4.357 2.588 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.318 -2.245 3.012 1.00 0.00 C ATOM 0 H LEU A 19 13.864 -2.262 -0.499 1.00 0.00 H new ATOM 0 HA LEU A 19 16.670 -2.220 -0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.840 -2.449 1.430 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.559 -1.316 1.052 1.00 0.00 H new ATOM 0 HG LEU A 19 14.070 -3.534 1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.837 -4.886 3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.942 -5.034 1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.381 -4.002 3.207 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.634 -2.809 3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.142 -1.863 3.615 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.785 -1.411 2.556 1.00 0.00 H new