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 X(o=0,f=0) 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=-0.25) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0881 USER MOD Single : A 15 THR OG1 : rot 76:sc= 0.938 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 3.230 -9.338 -7.422 1.00 0.00 N ATOM 76 CA HIS A 5 4.342 -9.934 -8.154 1.00 0.00 C ATOM 77 C HIS A 5 3.813 -11.110 -8.981 1.00 0.00 C ATOM 78 O HIS A 5 2.945 -11.855 -8.517 1.00 0.00 O ATOM 79 CB HIS A 5 5.439 -10.392 -7.180 1.00 0.00 C ATOM 80 CG HIS A 5 5.019 -11.490 -6.232 1.00 0.00 C ATOM 81 ND1 HIS A 5 5.262 -12.856 -6.414 1.00 0.00 N ATOM 82 CD2 HIS A 5 4.333 -11.312 -5.065 1.00 0.00 C ATOM 83 CE1 HIS A 5 4.703 -13.463 -5.353 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.140 -12.564 -4.527 1.00 0.00 N ATOM 0 HA HIS A 5 4.784 -9.196 -8.823 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.298 -10.736 -7.756 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.770 -9.533 -6.596 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.006 -10.372 -4.646 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.706 -14.530 -5.186 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.655 -12.773 -3.654 1.00 0.00 H new ATOM 92 N ALA A 6 4.323 -11.275 -10.204 1.00 0.00 N ATOM 93 CA ALA A 6 3.993 -12.412 -11.050 1.00 0.00 C ATOM 94 C ALA A 6 4.821 -13.623 -10.616 1.00 0.00 C ATOM 95 O ALA A 6 5.900 -13.484 -10.035 1.00 0.00 O ATOM 96 CB ALA A 6 4.234 -12.067 -12.526 1.00 0.00 C ATOM 0 H ALA A 6 4.977 -10.619 -10.631 1.00 0.00 H new ATOM 0 HA ALA A 6 2.937 -12.657 -10.940 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.983 -12.927 -13.146 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.608 -11.221 -12.809 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.283 -11.808 -12.673 1.00 0.00 H new ATOM 102 N HIS A 7 4.315 -14.814 -10.929 1.00 0.00 N ATOM 103 CA HIS A 7 5.010 -16.076 -10.692 1.00 0.00 C ATOM 104 C HIS A 7 6.098 -16.336 -11.758 1.00 0.00 C ATOM 105 O HIS A 7 7.261 -16.471 -11.362 1.00 0.00 O ATOM 106 CB HIS A 7 3.995 -17.228 -10.542 1.00 0.00 C ATOM 107 CG HIS A 7 4.594 -18.609 -10.677 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.627 -19.144 -9.935 1.00 0.00 N ATOM 109 CD2 HIS A 7 4.227 -19.558 -11.596 1.00 0.00 C ATOM 110 CE1 HIS A 7 5.874 -20.380 -10.404 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.043 -20.683 -11.420 1.00 0.00 N ATOM 0 H HIS A 7 3.398 -14.930 -11.360 1.00 0.00 H new ATOM 0 HA HIS A 7 5.548 -16.013 -9.746 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.514 -17.148 -9.567 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.215 -17.109 -11.293 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.442 -19.456 -12.331 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.636 -21.041 -10.018 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.014 -21.553 -11.952 1.00 0.00 H new ATOM 119 N PRO A 8 5.789 -16.427 -13.074 1.00 0.00 N ATOM 120 CA PRO A 8 6.780 -16.820 -14.075 1.00 0.00 C ATOM 121 C PRO A 8 7.761 -15.687 -14.412 1.00 0.00 C ATOM 122 O PRO A 8 8.944 -15.951 -14.629 1.00 0.00 O ATOM 123 CB PRO A 8 5.974 -17.267 -15.298 1.00 0.00 C ATOM 124 CG PRO A 8 4.722 -16.407 -15.203 1.00 0.00 C ATOM 125 CD PRO A 8 4.474 -16.333 -13.699 1.00 0.00 C ATOM 0 HA PRO A 8 7.415 -17.623 -13.700 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.516 -17.092 -16.227 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.739 -18.331 -15.262 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.877 -15.419 -15.636 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.881 -16.858 -15.730 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.979 -15.400 -13.430 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.825 -17.145 -13.369 1.00 0.00 H new ATOM 133 N LYS A 9 7.289 -14.436 -14.456 1.00 0.00 N ATOM 134 CA LYS A 9 8.099 -13.258 -14.744 1.00 0.00 C ATOM 135 C LYS A 9 8.552 -12.613 -13.422 1.00 0.00 C ATOM 136 O LYS A 9 7.733 -12.478 -12.509 1.00 0.00 O ATOM 137 CB LYS A 9 7.251 -12.311 -15.603 1.00 0.00 C ATOM 138 CG LYS A 9 7.967 -11.019 -16.033 1.00 0.00 C ATOM 139 CD LYS A 9 7.060 -10.120 -16.887 1.00 0.00 C ATOM 140 CE LYS A 9 6.862 -10.618 -18.328 1.00 0.00 C ATOM 141 NZ LYS A 9 8.059 -10.403 -19.181 1.00 0.00 N ATOM 0 H LYS A 9 6.308 -14.215 -14.287 1.00 0.00 H new ATOM 0 HA LYS A 9 9.004 -13.512 -15.296 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.926 -12.845 -16.496 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.352 -12.044 -15.047 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.291 -10.472 -15.148 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.864 -11.272 -16.598 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.086 -10.041 -16.404 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.484 -9.116 -16.916 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.620 -11.681 -18.310 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.009 -10.104 -18.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.870 -10.757 -20.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.277 -9.387 -19.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.870 -10.914 -18.777 1.00 0.00 H new ATOM 170 N ASN A 11 10.122 -9.452 -10.881 1.00 0.00 N ATOM 171 CA ASN A 11 9.643 -8.116 -10.520 1.00 0.00 C ATOM 172 C ASN A 11 10.025 -7.089 -11.585 1.00 0.00 C ATOM 173 O ASN A 11 9.198 -6.636 -12.379 1.00 0.00 O ATOM 174 CB ASN A 11 10.231 -7.702 -9.156 1.00 0.00 C ATOM 175 CG ASN A 11 9.568 -8.371 -7.947 1.00 0.00 C ATOM 176 OD1 ASN A 11 8.837 -9.353 -8.065 1.00 0.00 O ATOM 177 ND2 ASN A 11 9.817 -7.852 -6.750 1.00 0.00 N ATOM 0 HA ASN A 11 8.556 -8.148 -10.453 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.295 -7.938 -9.147 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.143 -6.621 -9.050 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.400 -8.268 -5.917 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.425 -7.037 -6.664 1.00 0.00 H new ATOM 184 N SER A 12 11.308 -6.743 -11.625 1.00 0.00 N ATOM 185 CA SER A 12 11.884 -5.814 -12.579 1.00 0.00 C ATOM 186 C SER A 12 11.700 -6.320 -14.016 1.00 0.00 C ATOM 187 O SER A 12 11.702 -5.518 -14.950 1.00 0.00 O ATOM 188 CB SER A 12 13.361 -5.609 -12.205 1.00 0.00 C ATOM 189 OG SER A 12 13.944 -6.792 -11.656 1.00 0.00 O ATOM 0 H SER A 12 11.995 -7.117 -10.970 1.00 0.00 H new ATOM 0 HA SER A 12 11.374 -4.852 -12.538 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.920 -5.307 -13.090 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.443 -4.796 -11.483 1.00 0.00 H new ATOM 0 HG SER A 12 14.883 -6.621 -11.433 1.00 0.00 H new ATOM 215 N TRP A 14 9.178 -6.952 -15.638 1.00 0.00 N ATOM 216 CA TRP A 14 8.150 -6.191 -16.353 1.00 0.00 C ATOM 217 C TRP A 14 8.695 -5.019 -17.197 1.00 0.00 C ATOM 218 O TRP A 14 7.905 -4.382 -17.901 1.00 0.00 O ATOM 219 CB TRP A 14 7.101 -5.708 -15.342 1.00 0.00 C ATOM 220 CG TRP A 14 5.976 -6.656 -15.071 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.145 -7.207 -15.985 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.488 -7.106 -13.779 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.187 -7.970 -15.346 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.335 -7.921 -13.975 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.891 -6.861 -12.456 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.607 -8.451 -12.898 1.00 0.00 C ATOM 227 CZ3 TRP A 14 5.192 -7.408 -11.374 1.00 0.00 C ATOM 228 CH2 TRP A 14 4.041 -8.190 -11.587 1.00 0.00 C ATOM 0 HA TRP A 14 7.699 -6.865 -17.082 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.604 -5.492 -14.400 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.681 -4.769 -15.702 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.219 -7.071 -17.054 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.462 -8.502 -15.827 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.755 -6.240 -12.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.726 -9.051 -13.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.539 -7.229 -10.367 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.493 -8.588 -10.746 1.00 0.00 H new ATOM 239 N THR A 15 9.994 -4.711 -17.132 1.00 0.00 N ATOM 240 CA THR A 15 10.626 -3.659 -17.929 1.00 0.00 C ATOM 241 C THR A 15 11.052 -4.267 -19.284 1.00 0.00 C ATOM 242 O THR A 15 10.182 -4.844 -19.979 1.00 0.00 O ATOM 243 CB THR A 15 11.766 -3.002 -17.113 1.00 0.00 C ATOM 244 OG1 THR A 15 11.398 -2.838 -15.748 1.00 0.00 O ATOM 245 CG2 THR A 15 12.124 -1.609 -17.653 1.00 0.00 C ATOM 246 OXT THR A 15 12.238 -4.186 -19.676 1.00 0.00 O ATOM 0 H THR A 15 10.645 -5.195 -16.513 1.00 0.00 H new ATOM 0 HA THR A 15 9.939 -2.845 -18.159 1.00 0.00 H new ATOM 0 HB THR A 15 12.621 -3.672 -17.203 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.445 -3.703 -15.290 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.928 -1.182 -17.053 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.450 -1.693 -18.690 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.248 -0.962 -17.600 1.00 0.00 H new