USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 122 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.032 X(o=-0.032,f=-0.0022) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 7:sc= 0.841 USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 3 -1.971 -9.719 -1.919 1.00 0.00 N ATOM 38 CA LYS A 3 -2.362 -8.568 -2.715 1.00 0.00 C ATOM 39 C LYS A 3 -2.486 -7.343 -1.807 1.00 0.00 C ATOM 40 O LYS A 3 -2.416 -6.208 -2.276 1.00 0.00 O ATOM 41 CB LYS A 3 -3.632 -8.874 -3.511 1.00 0.00 C ATOM 42 CG LYS A 3 -3.354 -9.896 -4.615 1.00 0.00 C ATOM 43 CD LYS A 3 -4.550 -10.018 -5.562 1.00 0.00 C ATOM 44 CE LYS A 3 -4.588 -8.852 -6.552 1.00 0.00 C ATOM 45 NZ LYS A 3 -5.984 -8.429 -6.802 1.00 0.00 N ATOM 0 HA LYS A 3 -1.596 -8.340 -3.456 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.402 -9.257 -2.841 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.020 -7.955 -3.950 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.469 -9.598 -5.177 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.137 -10.867 -4.170 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.492 -10.960 -6.107 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.474 -10.040 -4.985 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.013 -8.014 -6.158 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.118 -9.148 -7.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.991 -7.637 -7.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.522 -9.226 -7.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.421 -8.127 -5.908 1.00 0.00 H new ATOM 58 N ASP A 4 -2.668 -7.614 -0.523 1.00 0.00 N ATOM 59 CA ASP A 4 -2.801 -6.548 0.456 1.00 0.00 C ATOM 60 C ASP A 4 -1.447 -5.863 0.645 1.00 0.00 C ATOM 61 O ASP A 4 -1.384 -4.722 1.101 1.00 0.00 O ATOM 62 CB ASP A 4 -3.246 -7.100 1.813 1.00 0.00 C ATOM 63 CG ASP A 4 -4.534 -6.488 2.368 1.00 0.00 C ATOM 64 OD1 ASP A 4 -5.505 -6.263 1.629 1.00 0.00 O ATOM 65 OD2 ASP A 4 -4.517 -6.238 3.633 1.00 0.00 O ATOM 0 H ASP A 4 -2.727 -8.557 -0.138 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.549 -5.844 0.090 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.383 -8.178 1.723 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.445 -6.939 2.534 1.00 0.00 H new ATOM 71 N LEU A 5 -0.398 -6.587 0.284 1.00 0.00 N ATOM 72 CA LEU A 5 0.951 -6.061 0.409 1.00 0.00 C ATOM 73 C LEU A 5 1.100 -4.832 -0.490 1.00 0.00 C ATOM 74 O LEU A 5 1.865 -3.920 -0.180 1.00 0.00 O ATOM 75 CB LEU A 5 1.981 -7.158 0.127 1.00 0.00 C ATOM 76 CG LEU A 5 3.035 -7.384 1.213 1.00 0.00 C ATOM 77 CD1 LEU A 5 2.570 -8.443 2.215 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.391 -7.731 0.598 1.00 0.00 C ATOM 0 H LEU A 5 -0.454 -7.532 -0.095 1.00 0.00 H new ATOM 0 HA LEU A 5 1.139 -5.733 1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.449 -8.095 -0.036 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.494 -6.917 -0.804 1.00 0.00 H new ATOM 0 HG LEU A 5 3.163 -6.453 1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.337 -8.585 2.976 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.645 -8.114 2.689 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.397 -9.385 1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.122 -7.886 1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.300 -8.641 0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.720 -6.913 -0.043 1.00 0.00 H new ATOM 90 N ARG A 6 0.358 -4.847 -1.588 1.00 0.00 N ATOM 91 CA ARG A 6 0.398 -3.746 -2.534 1.00 0.00 C ATOM 92 C ARG A 6 -0.369 -2.543 -1.980 1.00 0.00 C ATOM 93 O ARG A 6 -0.154 -1.413 -2.415 1.00 0.00 O ATOM 94 CB ARG A 6 -0.208 -4.152 -3.879 1.00 0.00 C ATOM 95 CG ARG A 6 0.757 -3.851 -5.028 1.00 0.00 C ATOM 96 CD ARG A 6 1.540 -5.102 -5.429 1.00 0.00 C ATOM 97 NE ARG A 6 2.990 -4.873 -5.243 1.00 0.00 N ATOM 98 CZ ARG A 6 3.637 -5.034 -4.069 1.00 0.00 C ATOM 99 NH1 ARG A 6 2.966 -5.428 -2.965 1.00 0.00 N ATOM 100 NH2 ARG A 6 4.935 -4.801 -4.016 1.00 0.00 N ATOM 0 H ARG A 6 -0.275 -5.605 -1.843 1.00 0.00 H new ATOM 0 HA ARG A 6 1.443 -3.477 -2.686 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.446 -5.216 -3.868 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.145 -3.617 -4.036 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.200 -3.476 -5.886 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.450 -3.064 -4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.217 -5.951 -4.827 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.334 -5.352 -6.470 1.00 0.00 H new ATOM 0 HE ARG A 6 3.535 -4.575 -6.052 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.963 -5.606 -3.014 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.462 -5.547 -2.082 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.434 -4.504 -4.854 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.439 -4.918 -3.137 1.00 0.00 H new ATOM 114 N HIS A 7 -1.246 -2.828 -1.029 1.00 0.00 N ATOM 115 CA HIS A 7 -2.046 -1.783 -0.412 1.00 0.00 C ATOM 116 C HIS A 7 -1.179 -0.983 0.563 1.00 0.00 C ATOM 117 O HIS A 7 -1.496 0.162 0.885 1.00 0.00 O ATOM 118 CB HIS A 7 -3.293 -2.372 0.249 1.00 0.00 C ATOM 119 CG HIS A 7 -4.402 -2.705 -0.720 1.00 0.00 C ATOM 120 ND1 HIS A 7 -5.646 -2.102 -0.671 1.00 0.00 N ATOM 121 CD2 HIS A 7 -4.441 -3.583 -1.762 1.00 0.00 C ATOM 122 CE1 HIS A 7 -6.392 -2.602 -1.644 1.00 0.00 C ATOM 123 NE2 HIS A 7 -5.644 -3.521 -2.319 1.00 0.00 N ATOM 0 H HIS A 7 -1.420 -3.767 -0.671 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.404 -1.093 -1.177 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.013 -3.276 0.789 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.670 -1.664 0.987 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -3.630 -4.221 -2.080 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.414 -2.330 -1.864 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.957 -4.070 -3.120 1.00 0.00 H new ATOM 131 N ALA A 8 -0.104 -1.617 1.007 1.00 0.00 N ATOM 132 CA ALA A 8 0.810 -0.978 1.940 1.00 0.00 C ATOM 133 C ALA A 8 1.519 0.182 1.238 1.00 0.00 C ATOM 134 O ALA A 8 1.881 1.169 1.876 1.00 0.00 O ATOM 135 CB ALA A 8 1.791 -2.018 2.486 1.00 0.00 C ATOM 0 H ALA A 8 0.155 -2.566 0.738 1.00 0.00 H new ATOM 0 HA ALA A 8 0.266 -0.566 2.790 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.476 -1.540 3.185 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.239 -2.805 3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.358 -2.452 1.662 1.00 0.00 H new ATOM 141 N PHE A 9 1.698 0.022 -0.065 1.00 0.00 N ATOM 142 CA PHE A 9 2.358 1.044 -0.860 1.00 0.00 C ATOM 143 C PHE A 9 1.530 2.332 -0.894 1.00 0.00 C ATOM 144 O PHE A 9 2.069 3.413 -1.122 1.00 0.00 O ATOM 145 CB PHE A 9 2.482 0.493 -2.282 1.00 0.00 C ATOM 146 CG PHE A 9 3.863 -0.077 -2.609 1.00 0.00 C ATOM 147 CD1 PHE A 9 4.362 -1.111 -1.881 1.00 0.00 C ATOM 148 CD2 PHE A 9 4.591 0.449 -3.630 1.00 0.00 C ATOM 149 CE1 PHE A 9 5.643 -1.640 -2.185 1.00 0.00 C ATOM 150 CE2 PHE A 9 5.874 -0.080 -3.934 1.00 0.00 C ATOM 151 CZ PHE A 9 6.373 -1.114 -3.205 1.00 0.00 C ATOM 0 H PHE A 9 1.398 -0.799 -0.590 1.00 0.00 H new ATOM 0 HA PHE A 9 3.331 1.281 -0.429 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.735 -0.288 -2.425 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.251 1.289 -2.991 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.783 -1.530 -1.071 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.194 1.269 -4.210 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.039 -2.461 -1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.453 0.339 -4.744 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.348 -1.517 -3.436 1.00 0.00 H new ATOM 161 N ARG A 10 0.236 2.171 -0.664 1.00 0.00 N ATOM 162 CA ARG A 10 -0.672 3.307 -0.666 1.00 0.00 C ATOM 163 C ARG A 10 -0.428 4.182 0.565 1.00 0.00 C ATOM 164 O ARG A 10 -0.752 5.368 0.561 1.00 0.00 O ATOM 165 CB ARG A 10 -2.130 2.847 -0.676 1.00 0.00 C ATOM 166 CG ARG A 10 -2.777 3.106 -2.038 1.00 0.00 C ATOM 167 CD ARG A 10 -3.893 4.148 -1.926 1.00 0.00 C ATOM 168 NE ARG A 10 -3.784 5.129 -3.028 1.00 0.00 N ATOM 169 CZ ARG A 10 -4.279 4.931 -4.269 1.00 0.00 C ATOM 170 NH1 ARG A 10 -4.924 3.785 -4.574 1.00 0.00 N ATOM 171 NH2 ARG A 10 -4.123 5.875 -5.178 1.00 0.00 N ATOM 0 H ARG A 10 -0.206 1.272 -0.475 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.480 3.884 -1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.181 1.784 -0.441 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.686 3.372 0.101 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.022 3.451 -2.744 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.182 2.175 -2.435 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.865 3.656 -1.961 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.829 4.659 -0.966 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.305 6.010 -2.839 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.040 3.061 -3.865 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.295 3.643 -5.513 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.635 6.738 -4.939 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.491 5.742 -6.120 1.00 0.00 H new ATOM 185 N SER A 11 0.142 3.562 1.589 1.00 0.00 N ATOM 186 CA SER A 11 0.432 4.270 2.824 1.00 0.00 C ATOM 187 C SER A 11 1.659 5.164 2.638 1.00 0.00 C ATOM 188 O SER A 11 1.913 6.054 3.450 1.00 0.00 O ATOM 189 CB SER A 11 0.657 3.292 3.979 1.00 0.00 C ATOM 190 OG SER A 11 0.464 3.912 5.248 1.00 0.00 O ATOM 0 H SER A 11 0.410 2.578 1.588 1.00 0.00 H new ATOM 0 HA SER A 11 -0.428 4.892 3.073 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.027 2.449 3.879 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.668 2.890 3.922 1.00 0.00 H new ATOM 0 HG SER A 11 0.615 3.255 5.959 1.00 0.00 H new ATOM 196 N MET A 12 2.389 4.898 1.565 1.00 0.00 N ATOM 197 CA MET A 12 3.584 5.667 1.263 1.00 0.00 C ATOM 198 C MET A 12 3.241 6.913 0.443 1.00 0.00 C ATOM 199 O MET A 12 4.067 7.814 0.302 1.00 0.00 O ATOM 200 CB MET A 12 4.568 4.796 0.481 1.00 0.00 C ATOM 201 CG MET A 12 5.817 4.496 1.313 1.00 0.00 C ATOM 202 SD MET A 12 5.815 2.783 1.819 1.00 0.00 S ATOM 203 CE MET A 12 7.531 2.377 1.541 1.00 0.00 C ATOM 0 H MET A 12 2.176 4.160 0.894 1.00 0.00 H new ATOM 0 HA MET A 12 4.035 5.986 2.203 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.084 3.862 0.195 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.854 5.302 -0.441 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.713 4.711 0.730 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.844 5.143 2.190 1.00 0.00 H new ATOM 0 HE1 MET A 12 7.706 1.335 1.808 1.00 0.00 H new ATOM 0 HE2 MET A 12 7.775 2.528 0.489 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.161 3.020 2.156 1.00 0.00 H new ATOM 213 N PHE A 13 2.022 6.924 -0.076 1.00 0.00 N ATOM 214 CA PHE A 13 1.560 8.045 -0.878 1.00 0.00 C ATOM 215 C PHE A 13 1.471 9.320 -0.037 1.00 0.00 C ATOM 216 O PHE A 13 1.995 10.362 -0.429 1.00 0.00 O ATOM 217 CB PHE A 13 0.163 7.684 -1.386 1.00 0.00 C ATOM 218 CG PHE A 13 0.017 7.752 -2.907 1.00 0.00 C ATOM 219 CD1 PHE A 13 -0.199 8.948 -3.517 1.00 0.00 C ATOM 220 CD2 PHE A 13 0.104 6.616 -3.650 1.00 0.00 C ATOM 221 CE1 PHE A 13 -0.335 9.011 -4.929 1.00 0.00 C ATOM 222 CE2 PHE A 13 -0.030 6.679 -5.062 1.00 0.00 C ATOM 223 CZ PHE A 13 -0.248 7.876 -5.672 1.00 0.00 C ATOM 0 H PHE A 13 1.340 6.175 0.043 1.00 0.00 H new ATOM 0 HA PHE A 13 2.256 8.230 -1.697 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.085 6.676 -1.052 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.563 8.358 -0.931 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.267 9.850 -2.927 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.275 5.666 -3.166 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.508 9.961 -5.413 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.041 5.777 -5.652 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.352 7.924 -6.746 1.00 0.00 H new ATOM 233 N PRO A 14 0.787 9.193 1.131 1.00 0.00 N ATOM 234 CA PRO A 14 0.623 10.323 2.029 1.00 0.00 C ATOM 235 C PRO A 14 1.922 10.618 2.782 1.00 0.00 C ATOM 236 O PRO A 14 2.131 11.736 3.253 1.00 0.00 O ATOM 237 CB PRO A 14 -0.521 9.931 2.950 1.00 0.00 C ATOM 238 CG PRO A 14 -0.647 8.420 2.838 1.00 0.00 C ATOM 239 CD PRO A 14 0.154 7.974 1.625 1.00 0.00 C ATOM 0 HA PRO A 14 0.393 11.249 1.502 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.315 10.231 3.978 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.447 10.423 2.654 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.273 7.938 3.741 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.693 8.131 2.732 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.897 7.223 1.895 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.490 7.527 0.868 1.00 0.00 H new ATOM 247 N SER A 15 2.761 9.597 2.872 1.00 0.00 N ATOM 248 CA SER A 15 4.034 9.733 3.558 1.00 0.00 C ATOM 249 C SER A 15 5.090 10.288 2.601 1.00 0.00 C ATOM 250 O SER A 15 6.068 10.896 3.034 1.00 0.00 O ATOM 251 CB SER A 15 4.495 8.392 4.136 1.00 0.00 C ATOM 252 OG SER A 15 5.643 8.535 4.967 1.00 0.00 O ATOM 0 H SER A 15 2.584 8.672 2.481 1.00 0.00 H new ATOM 0 HA SER A 15 3.902 10.430 4.386 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.684 7.948 4.712 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.721 7.704 3.321 1.00 0.00 H new ATOM 0 HG SER A 15 5.905 7.658 5.317 1.00 0.00 H new ATOM 258 N SER A 16 4.856 10.061 1.317 1.00 0.00 N ATOM 259 CA SER A 16 5.774 10.531 0.294 1.00 0.00 C ATOM 260 C SER A 16 5.612 12.040 0.099 1.00 0.00 C ATOM 261 O SER A 16 6.520 12.707 -0.395 1.00 0.00 O ATOM 262 CB SER A 16 5.549 9.797 -1.029 1.00 0.00 C ATOM 263 OG SER A 16 4.181 9.827 -1.429 1.00 0.00 O ATOM 0 H SER A 16 4.043 9.557 0.962 1.00 0.00 H new ATOM 0 HA SER A 16 6.791 10.321 0.625 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.164 10.252 -1.805 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.875 8.762 -0.930 1.00 0.00 H new ATOM 0 HG SER A 16 3.676 10.409 -0.823 1.00 0.00 H new ATOM 269 N GLU A 17 4.449 12.533 0.495 1.00 0.00 N ATOM 270 CA GLU A 17 4.155 13.951 0.370 1.00 0.00 C ATOM 271 C GLU A 17 4.900 14.745 1.445 1.00 0.00 C ATOM 272 O GLU A 17 6.118 14.635 1.570 1.00 0.00 O ATOM 273 CB GLU A 17 2.648 14.208 0.443 1.00 0.00 C ATOM 274 CG GLU A 17 2.332 15.686 0.204 1.00 0.00 C ATOM 275 CD GLU A 17 0.822 15.932 0.219 1.00 0.00 C ATOM 276 OE1 GLU A 17 0.046 15.059 -0.198 1.00 0.00 O ATOM 277 OE2 GLU A 17 0.462 17.080 0.685 1.00 0.00 O ATOM 0 H GLU A 17 3.698 11.976 0.903 1.00 0.00 H new ATOM 0 HA GLU A 17 4.500 14.288 -0.607 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.135 13.598 -0.300 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.271 13.905 1.420 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.811 16.293 0.972 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.746 16.000 -0.754 1.00 0.00 H new