USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.441 X(o=-0.44,f=-0.44) USER MOD Single : A 9 LYS NZ :NH3+ -105:sc= 0.926 (180deg=0.064) USER MOD Single : A 11 ASN : amide:sc= -0.158 X(o=-0.16,f=0.019) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 4 2.578 4.236 -7.713 1.00 0.00 N ATOM 55 CA TYR A 4 2.191 5.472 -8.381 1.00 0.00 C ATOM 56 C TYR A 4 2.095 5.290 -9.900 1.00 0.00 C ATOM 57 O TYR A 4 2.483 4.257 -10.457 1.00 0.00 O ATOM 58 CB TYR A 4 3.154 6.607 -8.011 1.00 0.00 C ATOM 59 CG TYR A 4 2.474 7.908 -7.625 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.718 7.979 -6.439 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.598 9.049 -8.441 1.00 0.00 C ATOM 62 CE1 TYR A 4 1.069 9.173 -6.078 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.955 10.249 -8.088 1.00 0.00 C ATOM 64 CZ TYR A 4 1.183 10.316 -6.905 1.00 0.00 C ATOM 65 OH TYR A 4 0.561 11.483 -6.568 1.00 0.00 O ATOM 0 HA TYR A 4 1.195 5.744 -8.032 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.781 6.279 -7.182 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.816 6.795 -8.856 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.636 7.110 -5.802 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.190 9.002 -9.343 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.484 9.218 -5.171 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.051 11.119 -8.720 1.00 0.00 H new ATOM 0 HH TYR A 4 0.749 12.162 -7.249 1.00 0.00 H new ATOM 75 N HIS A 5 1.619 6.345 -10.559 1.00 0.00 N ATOM 76 CA HIS A 5 1.524 6.434 -12.010 1.00 0.00 C ATOM 77 C HIS A 5 2.754 7.207 -12.505 1.00 0.00 C ATOM 78 O HIS A 5 3.648 6.648 -13.144 1.00 0.00 O ATOM 79 CB HIS A 5 0.194 7.107 -12.422 1.00 0.00 C ATOM 80 CG HIS A 5 -0.535 6.352 -13.507 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.527 6.642 -14.862 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.333 5.254 -13.322 1.00 0.00 C ATOM 83 CE1 HIS A 5 -1.304 5.735 -15.484 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.804 4.881 -14.568 1.00 0.00 N ATOM 0 H HIS A 5 1.281 7.182 -10.084 1.00 0.00 H new ATOM 0 HA HIS A 5 1.517 5.445 -12.469 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.451 7.190 -11.548 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.397 8.121 -12.766 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.553 4.771 -12.381 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.496 5.698 -16.546 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.424 4.094 -14.761 1.00 0.00 H new ATOM 93 N ALA A 6 2.827 8.496 -12.154 1.00 0.00 N ATOM 94 CA ALA A 6 3.891 9.414 -12.557 1.00 0.00 C ATOM 95 C ALA A 6 4.959 9.488 -11.466 1.00 0.00 C ATOM 96 O ALA A 6 5.229 10.549 -10.898 1.00 0.00 O ATOM 97 CB ALA A 6 3.289 10.788 -12.876 1.00 0.00 C ATOM 0 H ALA A 6 2.124 8.940 -11.563 1.00 0.00 H new ATOM 0 HA ALA A 6 4.379 9.048 -13.461 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.083 11.472 -13.176 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.568 10.690 -13.688 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.788 11.180 -11.991 1.00 0.00 H new ATOM 103 N HIS A 7 5.520 8.328 -11.140 1.00 0.00 N ATOM 104 CA HIS A 7 6.609 8.177 -10.201 1.00 0.00 C ATOM 105 C HIS A 7 7.826 9.049 -10.587 1.00 0.00 C ATOM 106 O HIS A 7 8.028 9.342 -11.776 1.00 0.00 O ATOM 107 CB HIS A 7 6.987 6.694 -10.051 1.00 0.00 C ATOM 108 CG HIS A 7 6.816 5.841 -11.288 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.390 6.064 -12.529 1.00 0.00 N ATOM 110 CD2 HIS A 7 5.946 4.793 -11.415 1.00 0.00 C ATOM 111 CE1 HIS A 7 6.856 5.181 -13.395 1.00 0.00 C ATOM 112 NE2 HIS A 7 5.991 4.386 -12.735 1.00 0.00 N ATOM 0 H HIS A 7 5.213 7.441 -11.540 1.00 0.00 H new ATOM 0 HA HIS A 7 6.270 8.536 -9.229 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.028 6.635 -9.733 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.384 6.264 -9.251 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.339 4.364 -10.632 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.084 5.120 -14.449 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.460 3.615 -13.140 1.00 0.00 H new ATOM 121 N PRO A 8 8.649 9.438 -9.595 1.00 0.00 N ATOM 122 CA PRO A 8 9.721 10.412 -9.744 1.00 0.00 C ATOM 123 C PRO A 8 10.899 9.881 -10.564 1.00 0.00 C ATOM 124 O PRO A 8 11.101 8.677 -10.723 1.00 0.00 O ATOM 125 CB PRO A 8 10.133 10.770 -8.312 1.00 0.00 C ATOM 126 CG PRO A 8 9.794 9.527 -7.500 1.00 0.00 C ATOM 127 CD PRO A 8 8.549 9.011 -8.206 1.00 0.00 C ATOM 0 HA PRO A 8 9.384 11.285 -10.303 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.195 11.007 -8.251 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.590 11.643 -7.948 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.603 8.797 -7.516 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.600 9.764 -6.454 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.488 7.925 -8.138 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.647 9.411 -7.742 1.00 0.00 H new ATOM 135 N LYS A 9 11.687 10.828 -11.073 1.00 0.00 N ATOM 136 CA LYS A 9 12.952 10.605 -11.762 1.00 0.00 C ATOM 137 C LYS A 9 14.085 10.379 -10.738 1.00 0.00 C ATOM 138 O LYS A 9 13.927 10.738 -9.566 1.00 0.00 O ATOM 139 CB LYS A 9 13.223 11.842 -12.637 1.00 0.00 C ATOM 140 CG LYS A 9 12.650 11.800 -14.065 1.00 0.00 C ATOM 141 CD LYS A 9 11.118 11.695 -14.170 1.00 0.00 C ATOM 142 CE LYS A 9 10.641 10.234 -14.215 1.00 0.00 C ATOM 143 NZ LYS A 9 9.167 10.128 -14.331 1.00 0.00 N ATOM 0 H LYS A 9 11.447 11.817 -11.012 1.00 0.00 H new ATOM 0 HA LYS A 9 12.906 9.713 -12.387 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.816 12.717 -12.130 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.301 11.985 -12.704 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.970 12.699 -14.591 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.090 10.951 -14.588 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.661 12.199 -13.318 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.780 12.214 -15.067 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.107 9.728 -15.060 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.970 9.718 -13.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.766 9.845 -13.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.774 11.049 -14.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.926 9.415 -15.049 1.00 0.00 H new ATOM 172 N ASN A 11 18.276 10.999 -10.701 1.00 0.00 N ATOM 173 CA ASN A 11 19.205 12.120 -10.524 1.00 0.00 C ATOM 174 C ASN A 11 18.693 13.394 -11.215 1.00 0.00 C ATOM 175 O ASN A 11 19.410 14.081 -11.942 1.00 0.00 O ATOM 176 CB ASN A 11 20.622 11.713 -10.965 1.00 0.00 C ATOM 177 CG ASN A 11 20.804 11.582 -12.482 1.00 0.00 C ATOM 178 OD1 ASN A 11 20.036 10.894 -13.154 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.823 12.221 -13.047 1.00 0.00 N ATOM 0 HA ASN A 11 19.262 12.367 -9.464 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.331 12.450 -10.589 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.875 10.761 -10.498 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.978 12.145 -14.052 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.450 12.787 -12.475 1.00 0.00 H new ATOM 186 N SER A 12 17.423 13.713 -10.980 1.00 0.00 N ATOM 187 CA SER A 12 16.702 14.801 -11.632 1.00 0.00 C ATOM 188 C SER A 12 17.401 16.154 -11.420 1.00 0.00 C ATOM 189 O SER A 12 17.417 17.003 -12.313 1.00 0.00 O ATOM 190 CB SER A 12 15.260 14.789 -11.097 1.00 0.00 C ATOM 191 OG SER A 12 14.376 15.560 -11.892 1.00 0.00 O ATOM 0 H SER A 12 16.849 13.204 -10.308 1.00 0.00 H new ATOM 0 HA SER A 12 16.689 14.655 -12.712 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.901 13.761 -11.055 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.252 15.172 -10.076 1.00 0.00 H new ATOM 0 HG SER A 12 13.474 15.519 -11.512 1.00 0.00 H new ATOM 217 N TRP A 14 20.327 17.140 -11.573 1.00 0.00 N ATOM 218 CA TRP A 14 21.437 17.356 -12.484 1.00 0.00 C ATOM 219 C TRP A 14 20.981 17.958 -13.823 1.00 0.00 C ATOM 220 O TRP A 14 21.815 18.190 -14.703 1.00 0.00 O ATOM 221 CB TRP A 14 22.132 16.004 -12.678 1.00 0.00 C ATOM 222 CG TRP A 14 22.822 15.455 -11.461 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.235 15.002 -10.329 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.255 15.323 -11.229 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.197 14.584 -9.432 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.469 14.761 -9.935 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.397 15.638 -11.991 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.755 14.514 -9.431 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.693 15.396 -11.498 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.874 14.833 -10.221 1.00 0.00 C ATOM 0 HA TRP A 14 22.129 18.085 -12.062 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.391 15.278 -13.013 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.866 16.103 -13.478 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.170 14.972 -10.153 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.993 14.193 -8.512 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.276 16.073 -12.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.884 14.084 -8.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.553 15.644 -12.103 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.870 14.646 -9.848 1.00 0.00 H new ATOM 241 N THR A 15 19.680 18.204 -13.996 1.00 0.00 N ATOM 242 CA THR A 15 19.075 18.705 -15.226 1.00 0.00 C ATOM 243 C THR A 15 17.801 19.481 -14.827 1.00 0.00 C ATOM 244 O THR A 15 17.883 20.260 -13.845 1.00 0.00 O ATOM 245 CB THR A 15 18.956 17.522 -16.225 1.00 0.00 C ATOM 246 OG1 THR A 15 18.657 17.964 -17.541 1.00 0.00 O ATOM 247 CG2 THR A 15 17.997 16.399 -15.793 1.00 0.00 C ATOM 248 OXT THR A 15 16.741 19.386 -15.486 1.00 0.00 O ATOM 0 H THR A 15 18.996 18.053 -13.254 1.00 0.00 H new ATOM 0 HA THR A 15 19.665 19.435 -15.781 1.00 0.00 H new ATOM 0 HB THR A 15 19.949 17.072 -16.222 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.592 17.190 -18.139 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.982 15.620 -16.555 1.00 0.00 H new ATOM 0 HG22 THR A 15 18.335 15.975 -14.847 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.993 16.805 -15.670 1.00 0.00 H new