USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 67 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 5 HIS : no HD1:sc= -0.0106 X(o=-0.011,f=-0.018) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.018 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 2.992 -9.892 -7.470 1.00 0.00 N ATOM 76 CA HIS A 5 4.170 -10.434 -8.136 1.00 0.00 C ATOM 77 C HIS A 5 3.733 -11.615 -9.007 1.00 0.00 C ATOM 78 O HIS A 5 2.946 -12.457 -8.564 1.00 0.00 O ATOM 79 CB HIS A 5 5.222 -10.864 -7.101 1.00 0.00 C ATOM 80 CG HIS A 5 4.789 -11.992 -6.193 1.00 0.00 C ATOM 81 ND1 HIS A 5 3.927 -11.865 -5.098 1.00 0.00 N ATOM 82 CD2 HIS A 5 5.159 -13.301 -6.319 1.00 0.00 C ATOM 83 CE1 HIS A 5 3.797 -13.106 -4.598 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.524 -13.988 -5.309 1.00 0.00 N ATOM 0 HA HIS A 5 4.629 -9.672 -8.766 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.127 -11.166 -7.627 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.483 -10.001 -6.488 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.820 -13.716 -7.065 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.191 -13.361 -3.741 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.592 -14.990 -5.131 1.00 0.00 H new ATOM 92 N ALA A 6 4.233 -11.679 -10.242 1.00 0.00 N ATOM 93 CA ALA A 6 3.982 -12.799 -11.136 1.00 0.00 C ATOM 94 C ALA A 6 4.857 -13.984 -10.724 1.00 0.00 C ATOM 95 O ALA A 6 5.882 -13.822 -10.056 1.00 0.00 O ATOM 96 CB ALA A 6 4.243 -12.388 -12.591 1.00 0.00 C ATOM 0 H ALA A 6 4.824 -10.952 -10.646 1.00 0.00 H new ATOM 0 HA ALA A 6 2.937 -13.099 -11.062 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.051 -13.236 -13.249 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.583 -11.563 -12.860 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.281 -12.072 -12.699 1.00 0.00 H new ATOM 102 N HIS A 7 4.452 -15.176 -11.154 1.00 0.00 N ATOM 103 CA HIS A 7 5.221 -16.404 -10.976 1.00 0.00 C ATOM 104 C HIS A 7 6.326 -16.540 -12.048 1.00 0.00 C ATOM 105 O HIS A 7 7.495 -16.619 -11.652 1.00 0.00 O ATOM 106 CB HIS A 7 4.278 -17.621 -10.892 1.00 0.00 C ATOM 107 CG HIS A 7 4.975 -18.955 -11.031 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.988 -19.447 -10.235 1.00 0.00 N ATOM 109 CD2 HIS A 7 4.731 -19.893 -12.000 1.00 0.00 C ATOM 110 CE1 HIS A 7 6.346 -20.650 -10.719 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.605 -20.970 -11.799 1.00 0.00 N ATOM 0 H HIS A 7 3.568 -15.318 -11.643 1.00 0.00 H new ATOM 0 HA HIS A 7 5.750 -16.359 -10.024 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.754 -17.595 -9.937 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.522 -17.535 -11.673 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.992 -19.816 -12.784 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.121 -21.274 -10.300 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.668 -21.822 -12.356 1.00 0.00 H new ATOM 119 N PRO A 8 6.029 -16.577 -13.369 1.00 0.00 N ATOM 120 CA PRO A 8 7.048 -16.847 -14.383 1.00 0.00 C ATOM 121 C PRO A 8 7.951 -15.636 -14.661 1.00 0.00 C ATOM 122 O PRO A 8 9.135 -15.820 -14.944 1.00 0.00 O ATOM 123 CB PRO A 8 6.279 -17.283 -15.632 1.00 0.00 C ATOM 124 CG PRO A 8 4.975 -16.510 -15.503 1.00 0.00 C ATOM 125 CD PRO A 8 4.714 -16.541 -14.000 1.00 0.00 C ATOM 0 HA PRO A 8 7.735 -17.621 -14.041 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.813 -17.028 -16.547 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.112 -18.360 -15.650 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.070 -15.490 -15.877 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.168 -16.981 -16.064 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.152 -15.663 -13.683 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.124 -17.415 -13.724 1.00 0.00 H new ATOM 133 N LYS A 9 7.419 -14.409 -14.587 1.00 0.00 N ATOM 134 CA LYS A 9 8.177 -13.179 -14.802 1.00 0.00 C ATOM 135 C LYS A 9 8.626 -12.622 -13.440 1.00 0.00 C ATOM 136 O LYS A 9 7.807 -12.559 -12.519 1.00 0.00 O ATOM 137 CB LYS A 9 7.293 -12.185 -15.572 1.00 0.00 C ATOM 138 CG LYS A 9 7.997 -10.902 -16.055 1.00 0.00 C ATOM 139 CD LYS A 9 8.916 -11.093 -17.274 1.00 0.00 C ATOM 140 CE LYS A 9 8.110 -11.353 -18.557 1.00 0.00 C ATOM 141 NZ LYS A 9 8.979 -11.451 -19.756 1.00 0.00 N ATOM 0 H LYS A 9 6.435 -14.245 -14.373 1.00 0.00 H new ATOM 0 HA LYS A 9 9.072 -13.365 -15.395 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.873 -12.696 -16.439 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.457 -11.900 -14.934 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.239 -10.159 -16.302 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.586 -10.496 -15.233 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.535 -10.205 -17.406 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.592 -11.929 -17.093 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.542 -12.277 -18.446 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.387 -10.549 -18.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.392 -11.627 -20.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.503 -10.561 -19.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.652 -12.234 -19.634 1.00 0.00 H new ATOM 170 N ASN A 11 10.141 -9.561 -10.769 1.00 0.00 N ATOM 171 CA ASN A 11 9.653 -8.246 -10.349 1.00 0.00 C ATOM 172 C ASN A 11 10.011 -7.171 -11.377 1.00 0.00 C ATOM 173 O ASN A 11 9.180 -6.759 -12.189 1.00 0.00 O ATOM 174 CB ASN A 11 10.239 -7.899 -8.968 1.00 0.00 C ATOM 175 CG ASN A 11 9.640 -8.751 -7.850 1.00 0.00 C ATOM 176 OD1 ASN A 11 10.199 -9.782 -7.479 1.00 0.00 O ATOM 177 ND2 ASN A 11 8.490 -8.362 -7.311 1.00 0.00 N ATOM 0 HA ASN A 11 8.566 -8.280 -10.278 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.320 -8.040 -8.989 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.059 -6.845 -8.754 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.056 -8.921 -6.577 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.041 -7.504 -7.631 1.00 0.00 H new ATOM 184 N SER A 12 11.270 -6.739 -11.369 1.00 0.00 N ATOM 185 CA SER A 12 11.792 -5.732 -12.282 1.00 0.00 C ATOM 186 C SER A 12 11.686 -6.201 -13.741 1.00 0.00 C ATOM 187 O SER A 12 11.645 -5.379 -14.655 1.00 0.00 O ATOM 188 CB SER A 12 13.246 -5.430 -11.892 1.00 0.00 C ATOM 189 OG SER A 12 13.392 -5.346 -10.475 1.00 0.00 O ATOM 0 H SER A 12 11.968 -7.088 -10.713 1.00 0.00 H new ATOM 0 HA SER A 12 11.200 -4.820 -12.204 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.900 -6.210 -12.282 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.561 -4.492 -12.349 1.00 0.00 H new ATOM 0 HG SER A 12 14.327 -5.155 -10.253 1.00 0.00 H new ATOM 215 N TRP A 14 9.229 -6.982 -15.437 1.00 0.00 N ATOM 216 CA TRP A 14 8.132 -6.328 -16.146 1.00 0.00 C ATOM 217 C TRP A 14 8.558 -5.112 -16.986 1.00 0.00 C ATOM 218 O TRP A 14 7.801 -4.739 -17.886 1.00 0.00 O ATOM 219 CB TRP A 14 7.049 -5.922 -15.137 1.00 0.00 C ATOM 220 CG TRP A 14 5.944 -6.908 -14.936 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.145 -7.430 -15.894 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.439 -7.428 -13.678 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.182 -8.231 -15.313 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.295 -8.238 -13.938 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.818 -7.251 -12.337 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.544 -8.816 -12.902 1.00 0.00 C ATOM 227 CZ3 TRP A 14 5.095 -7.846 -11.297 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.948 -8.614 -11.572 1.00 0.00 C ATOM 0 HA TRP A 14 7.746 -7.055 -16.860 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.526 -5.739 -14.174 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.613 -4.977 -15.461 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.245 -7.248 -16.954 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.477 -8.752 -15.834 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.682 -6.646 -12.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.668 -9.407 -13.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.420 -7.715 -10.275 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.380 -9.047 -10.762 1.00 0.00 H new ATOM 239 N THR A 15 9.715 -4.486 -16.730 1.00 0.00 N ATOM 240 CA THR A 15 10.104 -3.241 -17.395 1.00 0.00 C ATOM 241 C THR A 15 11.623 -3.044 -17.275 1.00 0.00 C ATOM 242 O THR A 15 12.317 -3.299 -18.287 1.00 0.00 O ATOM 243 CB THR A 15 9.194 -2.068 -16.936 1.00 0.00 C ATOM 244 OG1 THR A 15 9.454 -0.896 -17.691 1.00 0.00 O ATOM 245 CG2 THR A 15 9.228 -1.740 -15.434 1.00 0.00 C ATOM 246 OXT THR A 15 12.138 -2.668 -16.197 1.00 0.00 O ATOM 0 H THR A 15 10.403 -4.829 -16.059 1.00 0.00 H new ATOM 0 HA THR A 15 9.926 -3.283 -18.469 1.00 0.00 H new ATOM 0 HB THR A 15 8.184 -2.432 -17.126 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.868 -0.173 -17.385 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.556 -0.907 -15.228 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.909 -2.612 -14.864 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.243 -1.468 -15.144 1.00 0.00 H new