USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 132 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 4 SER OG : rot 92:sc= 0.152 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -171:sc=-0.00588 (180deg=-0.073) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.452 1.491 1.697 1.00 25.00 N ATOM 30 CA LEU A 3 5.500 1.422 3.156 1.00 25.00 C ATOM 31 C LEU A 3 6.117 0.105 3.580 1.00 25.00 C ATOM 32 O LEU A 3 6.969 0.078 4.451 1.00 25.00 O ATOM 33 CB LEU A 3 4.088 1.543 3.762 1.00 25.00 C ATOM 34 CG LEU A 3 3.984 1.474 5.305 1.00 25.00 C ATOM 35 CD1 LEU A 3 4.785 2.592 5.985 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.517 1.584 5.706 1.00 25.00 C ATOM 0 HA LEU A 3 6.105 2.253 3.519 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.657 2.489 3.434 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.469 0.749 3.344 1.00 25.00 H new ATOM 0 HG LEU A 3 4.404 0.523 5.632 1.00 25.00 H new ATOM 0 HD11 LEU A 3 4.684 2.506 7.067 1.00 25.00 H new ATOM 0 HD12 LEU A 3 5.836 2.505 5.711 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.405 3.561 5.661 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.432 1.536 6.792 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.113 2.532 5.352 1.00 25.00 H new ATOM 0 HD23 LEU A 3 1.956 0.762 5.262 1.00 25.00 H new ATOM 48 N SER A 4 5.692 -0.974 2.942 1.00 25.00 N ATOM 49 CA SER A 4 6.132 -2.320 3.289 1.00 25.00 C ATOM 50 C SER A 4 7.641 -2.514 3.213 1.00 25.00 C ATOM 51 O SER A 4 8.204 -3.316 3.957 1.00 25.00 O ATOM 52 CB SER A 4 5.451 -3.302 2.351 1.00 25.00 C ATOM 53 OG SER A 4 4.287 -2.695 1.805 1.00 25.00 O ATOM 0 H SER A 4 5.030 -0.943 2.166 1.00 25.00 H new ATOM 0 HA SER A 4 5.856 -2.492 4.329 1.00 25.00 H new ATOM 0 HB2 SER A 4 6.133 -3.593 1.552 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.183 -4.212 2.889 1.00 25.00 H new ATOM 0 HG SER A 4 4.514 -2.255 0.959 1.00 25.00 H new ATOM 59 N SER A 5 8.297 -1.774 2.333 1.00 25.00 N ATOM 60 CA SER A 5 9.746 -1.882 2.185 1.00 25.00 C ATOM 61 C SER A 5 10.450 -1.367 3.441 1.00 25.00 C ATOM 62 O SER A 5 11.326 -2.040 3.993 1.00 25.00 O ATOM 63 CB SER A 5 10.197 -1.090 0.959 1.00 25.00 C ATOM 64 OG SER A 5 9.543 -1.575 -0.208 1.00 25.00 O ATOM 0 H SER A 5 7.856 -1.095 1.713 1.00 25.00 H new ATOM 0 HA SER A 5 10.013 -2.930 2.049 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.972 -0.032 1.098 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.277 -1.173 0.840 1.00 25.00 H new ATOM 0 HG SER A 5 9.838 -1.059 -0.987 1.00 25.00 H new ATOM 70 N LEU A 6 10.044 -0.198 3.914 1.00 25.00 N ATOM 71 CA LEU A 6 10.635 0.376 5.119 1.00 25.00 C ATOM 72 C LEU A 6 10.120 -0.370 6.342 1.00 25.00 C ATOM 73 O LEU A 6 10.841 -0.579 7.315 1.00 25.00 O ATOM 74 CB LEU A 6 10.287 1.861 5.224 1.00 25.00 C ATOM 75 CG LEU A 6 11.467 2.762 5.631 1.00 25.00 C ATOM 76 CD1 LEU A 6 11.122 4.223 5.346 1.00 25.00 C ATOM 77 CD2 LEU A 6 11.841 2.604 7.108 1.00 25.00 C ATOM 0 H LEU A 6 9.313 0.370 3.487 1.00 25.00 H new ATOM 0 HA LEU A 6 11.719 0.278 5.067 1.00 25.00 H new ATOM 0 HB2 LEU A 6 9.901 2.200 4.263 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.484 1.983 5.951 1.00 25.00 H new ATOM 0 HG LEU A 6 12.329 2.454 5.040 1.00 25.00 H new ATOM 0 HD11 LEU A 6 11.960 4.858 5.635 1.00 25.00 H new ATOM 0 HD12 LEU A 6 10.922 4.349 4.282 1.00 25.00 H new ATOM 0 HD13 LEU A 6 10.238 4.506 5.917 1.00 25.00 H new ATOM 0 HD21 LEU A 6 12.678 3.261 7.344 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.986 2.869 7.730 1.00 25.00 H new ATOM 0 HD23 LEU A 6 12.125 1.570 7.303 1.00 25.00 H new ATOM 89 N TRP A 7 8.879 -0.809 6.267 1.00 25.00 N ATOM 90 CA TRP A 7 8.261 -1.554 7.349 1.00 25.00 C ATOM 91 C TRP A 7 9.043 -2.832 7.640 1.00 25.00 C ATOM 92 O TRP A 7 9.313 -3.158 8.792 1.00 25.00 O ATOM 93 CB TRP A 7 6.817 -1.882 6.974 1.00 25.00 C ATOM 94 CG TRP A 7 6.034 -2.384 8.100 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.186 -1.686 8.879 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.007 -3.727 8.611 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.632 -2.464 9.842 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.124 -3.734 9.722 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.646 -4.927 8.242 1.00 25.00 C ATOM 100 CZ2 TRP A 7 4.882 -4.897 10.478 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.405 -6.090 8.992 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.535 -6.060 10.103 1.00 25.00 C ATOM 0 H TRP A 7 8.273 -0.661 5.460 1.00 25.00 H new ATOM 0 HA TRP A 7 8.269 -0.945 8.253 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.339 -0.987 6.577 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.815 -2.625 6.177 1.00 25.00 H new ATOM 0 HD1 TRP A 7 4.973 -0.635 8.752 1.00 25.00 H new ATOM 0 HE1 TRP A 7 3.958 -2.152 10.542 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.313 -4.952 7.393 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.209 -4.883 11.323 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.890 -7.015 8.716 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.375 -6.963 10.673 1.00 25.00 H new ATOM 113 N LYS A 8 9.449 -3.565 6.610 1.00 25.00 N ATOM 114 CA LYS A 8 10.217 -4.785 6.849 1.00 25.00 C ATOM 115 C LYS A 8 11.620 -4.465 7.333 1.00 25.00 C ATOM 116 O LYS A 8 12.197 -5.242 8.090 1.00 25.00 O ATOM 117 CB LYS A 8 10.293 -5.660 5.604 1.00 25.00 C ATOM 118 CG LYS A 8 9.016 -6.455 5.350 1.00 25.00 C ATOM 119 CD LYS A 8 9.256 -7.485 4.246 1.00 25.00 C ATOM 120 CE LYS A 8 8.003 -8.318 3.974 1.00 25.00 C ATOM 121 NZ LYS A 8 8.283 -9.408 2.965 1.00 25.00 N ATOM 0 H LYS A 8 9.268 -3.348 5.630 1.00 25.00 H new ATOM 0 HA LYS A 8 9.690 -5.339 7.626 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.500 -5.031 4.738 1.00 25.00 H new ATOM 0 HB3 LYS A 8 11.130 -6.351 5.704 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.701 -6.956 6.265 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.209 -5.781 5.062 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.561 -6.976 3.332 1.00 25.00 H new ATOM 0 HD3 LYS A 8 10.076 -8.143 4.533 1.00 25.00 H new ATOM 0 HE2 LYS A 8 7.648 -8.762 4.904 1.00 25.00 H new ATOM 0 HE3 LYS A 8 7.206 -7.672 3.605 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 7.416 -9.958 2.799 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 8.599 -8.981 2.071 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 9.027 -10.036 3.330 1.00 25.00 H new ATOM 135 N LYS A 9 12.158 -3.317 6.941 1.00 25.00 N ATOM 136 CA LYS A 9 13.476 -2.905 7.413 1.00 25.00 C ATOM 137 C LYS A 9 13.445 -2.728 8.935 1.00 25.00 C ATOM 138 O LYS A 9 14.293 -3.263 9.652 1.00 25.00 O ATOM 139 CB LYS A 9 13.895 -1.607 6.720 1.00 25.00 C ATOM 140 CG LYS A 9 15.354 -1.246 6.921 1.00 25.00 C ATOM 141 CD LYS A 9 15.674 0.110 6.292 1.00 25.00 C ATOM 142 CE LYS A 9 17.185 0.391 6.299 1.00 25.00 C ATOM 143 NZ LYS A 9 17.797 0.249 7.676 1.00 25.00 N ATOM 0 H LYS A 9 11.708 -2.660 6.304 1.00 25.00 H new ATOM 0 HA LYS A 9 14.209 -3.674 7.169 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.697 -1.697 5.652 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.275 -0.792 7.092 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.582 -1.220 7.986 1.00 25.00 H new ATOM 0 HG3 LYS A 9 15.987 -2.015 6.478 1.00 25.00 H new ATOM 0 HD2 LYS A 9 15.303 0.134 5.267 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.154 0.897 6.838 1.00 25.00 H new ATOM 0 HE2 LYS A 9 17.681 -0.295 5.612 1.00 25.00 H new ATOM 0 HE3 LYS A 9 17.365 1.400 5.928 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 18.778 0.594 7.657 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 17.246 0.807 8.360 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 17.788 -0.752 7.958 1.00 25.00 H new ATOM 157 N LEU A 10 12.436 -2.025 9.436 1.00 25.00 N ATOM 158 CA LEU A 10 12.290 -1.816 10.878 1.00 25.00 C ATOM 159 C LEU A 10 11.802 -3.076 11.605 1.00 25.00 C ATOM 160 O LEU A 10 12.014 -3.228 12.806 1.00 25.00 O ATOM 161 CB LEU A 10 11.401 -0.588 11.183 1.00 25.00 C ATOM 162 CG LEU A 10 9.933 -0.557 10.725 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.988 -1.280 11.682 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.476 0.889 10.581 1.00 25.00 C ATOM 0 H LEU A 10 11.707 -1.590 8.870 1.00 25.00 H new ATOM 0 HA LEU A 10 13.284 -1.603 11.271 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.404 -0.448 12.264 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.893 0.282 10.748 1.00 25.00 H new ATOM 0 HG LEU A 10 9.892 -1.081 9.770 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.969 -1.221 11.301 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.284 -2.326 11.765 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.036 -0.810 12.664 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.436 0.911 10.256 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.567 1.397 11.541 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.097 1.395 9.842 1.00 25.00 H new ATOM 176 N LYS A 11 11.178 -4.001 10.882 1.00 25.00 N ATOM 177 CA LYS A 11 10.690 -5.254 11.480 1.00 25.00 C ATOM 178 C LYS A 11 11.814 -6.061 12.116 1.00 25.00 C ATOM 179 O LYS A 11 11.552 -6.870 12.986 1.00 25.00 O ATOM 180 CB LYS A 11 9.938 -6.107 10.444 1.00 25.00 C ATOM 181 CG LYS A 11 9.093 -7.235 11.058 1.00 25.00 C ATOM 182 CD LYS A 11 9.757 -8.602 10.911 1.00 25.00 C ATOM 183 CE LYS A 11 8.931 -9.675 11.625 1.00 25.00 C ATOM 184 NZ LYS A 11 9.581 -11.033 11.572 1.00 25.00 N ATOM 0 H LYS A 11 10.995 -3.913 9.882 1.00 25.00 H new ATOM 0 HA LYS A 11 9.995 -4.975 12.272 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.288 -5.458 9.857 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.660 -6.543 9.754 1.00 25.00 H new ATOM 0 HG2 LYS A 11 8.926 -7.027 12.115 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.114 -7.255 10.578 1.00 25.00 H new ATOM 0 HD2 LYS A 11 9.857 -8.853 9.855 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.764 -8.571 11.328 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.787 -9.385 12.666 1.00 25.00 H new ATOM 0 HE3 LYS A 11 7.942 -9.731 11.170 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 8.983 -11.724 12.069 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 9.696 -11.325 10.580 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 10.514 -10.990 12.030 1.00 25.00 H new ATOM 198 N LYS A 12 13.057 -5.840 11.712 1.00 25.00 N ATOM 199 CA LYS A 12 14.185 -6.534 12.352 1.00 25.00 C ATOM 200 C LYS A 12 14.246 -6.236 13.851 1.00 25.00 C ATOM 201 O LYS A 12 14.678 -7.076 14.616 1.00 25.00 O ATOM 202 CB LYS A 12 15.519 -6.167 11.679 1.00 25.00 C ATOM 203 CG LYS A 12 15.657 -6.740 10.248 1.00 25.00 C ATOM 204 CD LYS A 12 17.057 -6.514 9.651 1.00 25.00 C ATOM 205 CE LYS A 12 17.319 -5.014 9.399 1.00 25.00 C ATOM 206 NZ LYS A 12 18.579 -4.713 8.639 1.00 25.00 N ATOM 0 H LYS A 12 13.316 -5.201 10.960 1.00 25.00 H new ATOM 0 HA LYS A 12 14.019 -7.604 12.225 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.612 -5.082 11.640 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.341 -6.536 12.292 1.00 25.00 H new ATOM 0 HG2 LYS A 12 15.442 -7.809 10.267 1.00 25.00 H new ATOM 0 HG3 LYS A 12 14.912 -6.276 9.602 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.813 -6.909 10.329 1.00 25.00 H new ATOM 0 HD3 LYS A 12 17.150 -7.065 8.715 1.00 25.00 H new ATOM 0 HE2 LYS A 12 16.473 -4.599 8.851 1.00 25.00 H new ATOM 0 HE3 LYS A 12 17.359 -4.500 10.360 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 18.673 -3.685 8.516 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 19.398 -5.075 9.168 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 18.539 -5.171 7.706 1.00 25.00 H new ATOM 220 N ILE A 13 13.808 -5.055 14.262 1.00 25.00 N ATOM 221 CA ILE A 13 13.765 -4.701 15.683 1.00 25.00 C ATOM 222 C ILE A 13 12.588 -5.428 16.338 1.00 25.00 C ATOM 223 O ILE A 13 12.687 -5.912 17.444 1.00 25.00 O ATOM 224 CB ILE A 13 13.594 -3.157 15.871 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.711 -2.376 15.125 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.586 -2.771 17.376 1.00 25.00 C ATOM 227 CD1 ILE A 13 16.172 -2.683 15.570 1.00 25.00 C ATOM 0 H ILE A 13 13.476 -4.322 13.635 1.00 25.00 H new ATOM 0 HA ILE A 13 14.704 -5.000 16.150 1.00 25.00 H new ATOM 0 HB ILE A 13 12.631 -2.881 15.440 1.00 25.00 H new ATOM 0 HG12 ILE A 13 14.625 -2.587 14.059 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.529 -1.309 15.254 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.466 -1.692 17.474 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.759 -3.275 17.877 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.527 -3.074 17.834 1.00 25.00 H new ATOM 0 HD11 ILE A 13 16.865 -2.082 14.982 1.00 25.00 H new ATOM 0 HD12 ILE A 13 16.289 -2.442 16.627 1.00 25.00 H new ATOM 0 HD13 ILE A 13 16.386 -3.740 15.413 1.00 25.00 H new ATOM 239 N ILE A 14 11.478 -5.509 15.615 1.00 25.00 N ATOM 240 CA ILE A 14 10.248 -6.160 16.111 1.00 25.00 C ATOM 241 C ILE A 14 10.509 -7.657 16.321 1.00 25.00 C ATOM 242 O ILE A 14 9.934 -8.307 17.188 1.00 25.00 O ATOM 243 CB ILE A 14 9.079 -5.955 15.079 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.817 -4.445 14.892 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.775 -6.672 15.530 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.706 -4.092 13.878 1.00 25.00 C ATOM 0 H ILE A 14 11.394 -5.131 14.672 1.00 25.00 H new ATOM 0 HA ILE A 14 9.960 -5.710 17.061 1.00 25.00 H new ATOM 0 HB ILE A 14 9.383 -6.399 14.131 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.555 -4.015 15.859 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.744 -3.968 14.572 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.993 -6.505 14.789 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.962 -7.742 15.625 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.454 -6.273 16.492 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.599 -3.009 13.818 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.971 -4.485 12.896 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.763 -4.533 14.203 1.00 25.00 H new ATOM 258 N ALA A 15 11.415 -8.188 15.517 1.00 25.00 N ATOM 259 CA ALA A 15 11.794 -9.597 15.583 1.00 25.00 C ATOM 260 C ALA A 15 12.733 -9.927 16.760 1.00 25.00 C ATOM 261 O ALA A 15 13.183 -11.066 16.877 1.00 25.00 O ATOM 262 CB ALA A 15 12.450 -10.005 14.253 1.00 25.00 C ATOM 0 H ALA A 15 11.910 -7.659 14.800 1.00 25.00 H new ATOM 0 HA ALA A 15 10.881 -10.168 15.755 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.735 -11.056 14.295 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.743 -9.854 13.437 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.337 -9.395 14.082 1.00 25.00 H new