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 Set 1.1: A 11 ASN : amide:sc= 0 X(o=0.015,f=0.015) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0.0154 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 15 THR OG1 : rot -64:sc= 0.44 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 2.953 -9.856 -7.767 1.00 0.00 N ATOM 76 CA HIS A 5 4.038 -10.279 -8.647 1.00 0.00 C ATOM 77 C HIS A 5 3.571 -11.491 -9.457 1.00 0.00 C ATOM 78 O HIS A 5 2.821 -12.330 -8.948 1.00 0.00 O ATOM 79 CB HIS A 5 5.296 -10.607 -7.827 1.00 0.00 C ATOM 80 CG HIS A 5 5.117 -11.725 -6.827 1.00 0.00 C ATOM 81 ND1 HIS A 5 5.410 -13.074 -7.053 1.00 0.00 N ATOM 82 CD2 HIS A 5 4.638 -11.579 -5.556 1.00 0.00 C ATOM 83 CE1 HIS A 5 5.088 -13.705 -5.911 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.624 -12.835 -4.995 1.00 0.00 N ATOM 0 HA HIS A 5 4.297 -9.472 -9.332 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.101 -10.874 -8.511 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.613 -9.709 -7.297 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.330 -10.658 -5.084 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.188 -14.768 -5.750 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.316 -13.066 -4.051 1.00 0.00 H new ATOM 92 N ALA A 6 4.006 -11.586 -10.716 1.00 0.00 N ATOM 93 CA ALA A 6 3.740 -12.745 -11.553 1.00 0.00 C ATOM 94 C ALA A 6 4.624 -13.909 -11.097 1.00 0.00 C ATOM 95 O ALA A 6 5.679 -13.713 -10.490 1.00 0.00 O ATOM 96 CB ALA A 6 3.980 -12.402 -13.029 1.00 0.00 C ATOM 0 H ALA A 6 4.552 -10.859 -11.178 1.00 0.00 H new ATOM 0 HA ALA A 6 2.696 -13.042 -11.452 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.777 -13.279 -13.644 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.317 -11.589 -13.326 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.016 -12.094 -13.167 1.00 0.00 H new ATOM 102 N HIS A 7 4.195 -15.127 -11.421 1.00 0.00 N ATOM 103 CA HIS A 7 4.959 -16.343 -11.157 1.00 0.00 C ATOM 104 C HIS A 7 6.141 -16.498 -12.141 1.00 0.00 C ATOM 105 O HIS A 7 7.278 -16.571 -11.658 1.00 0.00 O ATOM 106 CB HIS A 7 4.024 -17.568 -11.107 1.00 0.00 C ATOM 107 CG HIS A 7 4.737 -18.898 -11.200 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.739 -19.364 -10.373 1.00 0.00 N ATOM 109 CD2 HIS A 7 4.527 -19.858 -12.156 1.00 0.00 C ATOM 110 CE1 HIS A 7 6.121 -20.571 -10.827 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.408 -20.921 -11.916 1.00 0.00 N ATOM 0 H HIS A 7 3.299 -15.298 -11.878 1.00 0.00 H new ATOM 0 HA HIS A 7 5.417 -16.265 -10.171 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.455 -17.538 -10.178 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.306 -17.496 -11.924 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.805 -19.804 -12.958 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.894 -21.178 -10.380 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.492 -21.783 -12.455 1.00 0.00 H new ATOM 119 N PRO A 8 5.942 -16.563 -13.478 1.00 0.00 N ATOM 120 CA PRO A 8 7.031 -16.853 -14.409 1.00 0.00 C ATOM 121 C PRO A 8 7.951 -15.646 -14.645 1.00 0.00 C ATOM 122 O PRO A 8 9.159 -15.830 -14.799 1.00 0.00 O ATOM 123 CB PRO A 8 6.356 -17.320 -15.701 1.00 0.00 C ATOM 124 CG PRO A 8 5.041 -16.556 -15.682 1.00 0.00 C ATOM 125 CD PRO A 8 4.674 -16.551 -14.201 1.00 0.00 C ATOM 0 HA PRO A 8 7.692 -17.618 -14.002 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.953 -17.078 -16.581 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.198 -18.399 -15.709 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.155 -15.545 -16.074 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.279 -17.048 -16.286 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.087 -15.669 -13.946 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.069 -17.421 -13.945 1.00 0.00 H new ATOM 133 N LYS A 9 7.408 -14.422 -14.672 1.00 0.00 N ATOM 134 CA LYS A 9 8.176 -13.193 -14.854 1.00 0.00 C ATOM 135 C LYS A 9 8.473 -12.578 -13.476 1.00 0.00 C ATOM 136 O LYS A 9 7.554 -12.470 -12.660 1.00 0.00 O ATOM 137 CB LYS A 9 7.372 -12.239 -15.749 1.00 0.00 C ATOM 138 CG LYS A 9 8.114 -10.960 -16.182 1.00 0.00 C ATOM 139 CD LYS A 9 9.147 -11.179 -17.301 1.00 0.00 C ATOM 140 CE LYS A 9 8.461 -11.393 -18.659 1.00 0.00 C ATOM 141 NZ LYS A 9 9.438 -11.489 -19.772 1.00 0.00 N ATOM 0 H LYS A 9 6.407 -14.260 -14.566 1.00 0.00 H new ATOM 0 HA LYS A 9 9.130 -13.393 -15.342 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.063 -12.780 -16.643 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.463 -11.951 -15.221 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.382 -10.225 -16.517 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.619 -10.535 -15.315 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.812 -10.317 -17.359 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.766 -12.044 -17.063 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.864 -12.304 -18.623 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.774 -10.569 -18.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.930 -11.633 -20.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.991 -10.610 -19.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.078 -12.291 -19.604 1.00 0.00 H new ATOM 170 N ASN A 11 9.674 -9.474 -10.702 1.00 0.00 N ATOM 171 CA ASN A 11 9.135 -8.157 -10.361 1.00 0.00 C ATOM 172 C ASN A 11 9.579 -7.088 -11.364 1.00 0.00 C ATOM 173 O ASN A 11 8.823 -6.683 -12.251 1.00 0.00 O ATOM 174 CB ASN A 11 9.581 -7.794 -8.936 1.00 0.00 C ATOM 175 CG ASN A 11 9.038 -6.425 -8.515 1.00 0.00 C ATOM 176 OD1 ASN A 11 9.763 -5.433 -8.504 1.00 0.00 O ATOM 177 ND2 ASN A 11 7.755 -6.340 -8.181 1.00 0.00 N ATOM 0 HA ASN A 11 8.047 -8.196 -10.406 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.233 -8.556 -8.238 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.670 -7.788 -8.884 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.357 -5.441 -7.910 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.168 -7.174 -8.196 1.00 0.00 H new ATOM 184 N SER A 12 10.837 -6.666 -11.257 1.00 0.00 N ATOM 185 CA SER A 12 11.435 -5.671 -12.131 1.00 0.00 C ATOM 186 C SER A 12 11.433 -6.159 -13.587 1.00 0.00 C ATOM 187 O SER A 12 11.458 -5.345 -14.506 1.00 0.00 O ATOM 188 CB SER A 12 12.861 -5.381 -11.636 1.00 0.00 C ATOM 189 OG SER A 12 12.916 -5.293 -10.214 1.00 0.00 O ATOM 0 H SER A 12 11.478 -7.016 -10.545 1.00 0.00 H new ATOM 0 HA SER A 12 10.852 -4.750 -12.103 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.533 -6.168 -11.978 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.215 -4.447 -12.073 1.00 0.00 H new ATOM 0 HG SER A 12 13.837 -5.110 -9.933 1.00 0.00 H new ATOM 215 N TRP A 14 9.170 -6.912 -15.504 1.00 0.00 N ATOM 216 CA TRP A 14 8.160 -6.266 -16.336 1.00 0.00 C ATOM 217 C TRP A 14 8.689 -5.101 -17.195 1.00 0.00 C ATOM 218 O TRP A 14 7.984 -4.716 -18.135 1.00 0.00 O ATOM 219 CB TRP A 14 7.002 -5.797 -15.445 1.00 0.00 C ATOM 220 CG TRP A 14 5.889 -6.778 -15.267 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.178 -7.379 -16.248 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.290 -7.225 -14.022 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.193 -8.173 -15.693 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.204 -8.101 -14.316 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.547 -6.941 -12.670 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.404 -8.659 -13.306 1.00 0.00 C ATOM 227 CZ3 TRP A 14 4.770 -7.507 -11.652 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.690 -8.356 -11.963 1.00 0.00 C ATOM 0 HA TRP A 14 7.821 -7.014 -17.053 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.401 -5.545 -14.463 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.591 -4.880 -15.867 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.354 -7.257 -17.307 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.540 -8.741 -16.233 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.357 -6.275 -12.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.581 -9.312 -13.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.001 -7.291 -10.619 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.084 -8.773 -11.173 1.00 0.00 H new ATOM 239 N THR A 15 9.858 -4.515 -16.904 1.00 0.00 N ATOM 240 CA THR A 15 10.340 -3.357 -17.669 1.00 0.00 C ATOM 241 C THR A 15 10.933 -3.783 -19.023 1.00 0.00 C ATOM 242 O THR A 15 11.339 -4.957 -19.190 1.00 0.00 O ATOM 243 CB THR A 15 11.266 -2.451 -16.832 1.00 0.00 C ATOM 244 OG1 THR A 15 12.392 -3.138 -16.317 1.00 0.00 O ATOM 245 CG2 THR A 15 10.495 -1.810 -15.667 1.00 0.00 C ATOM 246 OXT THR A 15 10.945 -2.938 -19.951 1.00 0.00 O ATOM 0 H THR A 15 10.480 -4.818 -16.155 1.00 0.00 H new ATOM 0 HA THR A 15 9.480 -2.732 -17.909 1.00 0.00 H new ATOM 0 HB THR A 15 11.627 -1.680 -17.513 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.095 -3.827 -15.687 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.168 -1.175 -15.091 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.676 -1.207 -16.060 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.093 -2.592 -15.023 1.00 0.00 H new