USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=3 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+ -132:sc=-0.00396 (180deg=-0.837) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0131 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 3.261 -9.875 -7.322 1.00 0.00 N ATOM 76 CA HIS A 5 4.423 -10.413 -8.023 1.00 0.00 C ATOM 77 C HIS A 5 3.963 -11.564 -8.924 1.00 0.00 C ATOM 78 O HIS A 5 3.113 -12.365 -8.523 1.00 0.00 O ATOM 79 CB HIS A 5 5.486 -10.886 -7.019 1.00 0.00 C ATOM 80 CG HIS A 5 5.056 -12.037 -6.142 1.00 0.00 C ATOM 81 ND1 HIS A 5 5.352 -13.385 -6.370 1.00 0.00 N ATOM 82 CD2 HIS A 5 4.305 -11.933 -5.005 1.00 0.00 C ATOM 83 CE1 HIS A 5 4.760 -14.057 -5.368 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.126 -13.213 -4.533 1.00 0.00 N ATOM 0 HA HIS A 5 4.878 -9.636 -8.637 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.380 -11.180 -7.569 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.765 -10.046 -6.383 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.926 -11.023 -4.563 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.789 -15.130 -5.249 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.604 -13.476 -3.697 1.00 0.00 H new ATOM 92 N ALA A 6 4.508 -11.643 -10.140 1.00 0.00 N ATOM 93 CA ALA A 6 4.234 -12.737 -11.059 1.00 0.00 C ATOM 94 C ALA A 6 5.102 -13.939 -10.682 1.00 0.00 C ATOM 95 O ALA A 6 6.180 -13.790 -10.102 1.00 0.00 O ATOM 96 CB ALA A 6 4.489 -12.295 -12.506 1.00 0.00 C ATOM 0 H ALA A 6 5.153 -10.945 -10.511 1.00 0.00 H new ATOM 0 HA ALA A 6 3.186 -13.026 -10.985 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.280 -13.124 -13.182 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.839 -11.455 -12.750 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.530 -11.991 -12.616 1.00 0.00 H new ATOM 102 N HIS A 7 4.631 -15.131 -11.044 1.00 0.00 N ATOM 103 CA HIS A 7 5.371 -16.378 -10.871 1.00 0.00 C ATOM 104 C HIS A 7 6.442 -16.561 -11.969 1.00 0.00 C ATOM 105 O HIS A 7 7.618 -16.676 -11.604 1.00 0.00 O ATOM 106 CB HIS A 7 4.397 -17.567 -10.747 1.00 0.00 C ATOM 107 CG HIS A 7 5.041 -18.922 -10.935 1.00 0.00 C ATOM 108 ND1 HIS A 7 6.090 -19.451 -10.212 1.00 0.00 N ATOM 109 CD2 HIS A 7 4.705 -19.847 -11.890 1.00 0.00 C ATOM 110 CE1 HIS A 7 6.377 -20.660 -10.727 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.557 -20.950 -11.756 1.00 0.00 N ATOM 0 H HIS A 7 3.713 -15.259 -11.471 1.00 0.00 H new ATOM 0 HA HIS A 7 5.927 -16.333 -9.935 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.926 -17.535 -9.764 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.603 -17.450 -11.485 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.917 -19.742 -12.621 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.159 -21.311 -10.365 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.557 -21.799 -12.321 1.00 0.00 H new ATOM 119 N PRO A 8 6.108 -16.606 -13.281 1.00 0.00 N ATOM 120 CA PRO A 8 7.088 -16.931 -14.317 1.00 0.00 C ATOM 121 C PRO A 8 8.025 -15.758 -14.641 1.00 0.00 C ATOM 122 O PRO A 8 9.199 -15.984 -14.934 1.00 0.00 O ATOM 123 CB PRO A 8 6.268 -17.360 -15.537 1.00 0.00 C ATOM 124 CG PRO A 8 4.996 -16.539 -15.386 1.00 0.00 C ATOM 125 CD PRO A 8 4.778 -16.526 -13.875 1.00 0.00 C ATOM 0 HA PRO A 8 7.757 -17.724 -13.981 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.785 -17.139 -16.471 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.063 -18.430 -15.532 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.115 -15.532 -15.786 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.156 -16.994 -15.912 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.264 -15.617 -13.562 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.159 -17.367 -13.562 1.00 0.00 H new ATOM 133 N LYS A 9 7.529 -14.514 -14.590 1.00 0.00 N ATOM 134 CA LYS A 9 8.309 -13.310 -14.856 1.00 0.00 C ATOM 135 C LYS A 9 8.794 -12.714 -13.523 1.00 0.00 C ATOM 136 O LYS A 9 8.005 -12.645 -12.577 1.00 0.00 O ATOM 137 CB LYS A 9 7.430 -12.338 -15.657 1.00 0.00 C ATOM 138 CG LYS A 9 8.179 -11.088 -16.146 1.00 0.00 C ATOM 139 CD LYS A 9 7.306 -10.087 -16.919 1.00 0.00 C ATOM 140 CE LYS A 9 6.857 -10.560 -18.313 1.00 0.00 C ATOM 141 NZ LYS A 9 5.622 -11.385 -18.297 1.00 0.00 N ATOM 0 H LYS A 9 6.555 -14.319 -14.358 1.00 0.00 H new ATOM 0 HA LYS A 9 9.198 -13.529 -15.448 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.015 -12.862 -16.518 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.589 -12.028 -15.037 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.616 -10.581 -15.286 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.005 -11.401 -16.785 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.420 -9.865 -16.324 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.859 -9.154 -17.029 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.692 -9.688 -18.947 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.662 -11.137 -18.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.768 -12.240 -18.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.400 -11.659 -17.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.832 -10.835 -18.690 1.00 0.00 H new ATOM 170 N ASN A 11 10.362 -9.665 -10.864 1.00 0.00 N ATOM 171 CA ASN A 11 9.898 -8.350 -10.419 1.00 0.00 C ATOM 172 C ASN A 11 10.243 -7.271 -11.445 1.00 0.00 C ATOM 173 O ASN A 11 9.392 -6.820 -12.214 1.00 0.00 O ATOM 174 CB ASN A 11 10.527 -8.015 -9.053 1.00 0.00 C ATOM 175 CG ASN A 11 9.926 -8.831 -7.906 1.00 0.00 C ATOM 176 OD1 ASN A 11 8.715 -8.839 -7.699 1.00 0.00 O ATOM 177 ND2 ASN A 11 10.754 -9.545 -7.150 1.00 0.00 N ATOM 0 HA ASN A 11 8.813 -8.379 -10.318 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.601 -8.197 -9.098 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.392 -6.953 -8.847 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.386 -10.110 -6.385 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.757 -9.527 -7.335 1.00 0.00 H new ATOM 184 N SER A 12 11.514 -6.879 -11.485 1.00 0.00 N ATOM 185 CA SER A 12 12.024 -5.863 -12.395 1.00 0.00 C ATOM 186 C SER A 12 11.837 -6.290 -13.859 1.00 0.00 C ATOM 187 O SER A 12 11.777 -5.443 -14.748 1.00 0.00 O ATOM 188 CB SER A 12 13.502 -5.611 -12.062 1.00 0.00 C ATOM 189 OG SER A 12 13.709 -5.563 -10.651 1.00 0.00 O ATOM 0 H SER A 12 12.231 -7.268 -10.872 1.00 0.00 H new ATOM 0 HA SER A 12 11.464 -4.936 -12.268 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.116 -6.400 -12.496 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.825 -4.672 -12.512 1.00 0.00 H new ATOM 0 HG SER A 12 14.658 -5.403 -10.465 1.00 0.00 H new ATOM 215 N TRP A 14 9.298 -6.945 -15.465 1.00 0.00 N ATOM 216 CA TRP A 14 8.196 -6.229 -16.100 1.00 0.00 C ATOM 217 C TRP A 14 8.627 -5.016 -16.941 1.00 0.00 C ATOM 218 O TRP A 14 7.840 -4.602 -17.797 1.00 0.00 O ATOM 219 CB TRP A 14 7.179 -5.806 -15.030 1.00 0.00 C ATOM 220 CG TRP A 14 6.038 -6.748 -14.816 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.165 -7.184 -15.752 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.576 -7.309 -13.559 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.204 -7.980 -15.160 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.394 -8.070 -13.796 1.00 0.00 C ATOM 225 CE3 TRP A 14 6.027 -7.207 -12.232 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.683 -8.684 -12.753 1.00 0.00 C ATOM 227 CZ3 TRP A 14 5.339 -7.833 -11.186 1.00 0.00 C ATOM 228 CH2 TRP A 14 4.160 -8.560 -11.437 1.00 0.00 C ATOM 0 HA TRP A 14 7.744 -6.924 -16.808 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.705 -5.680 -14.084 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.776 -4.831 -15.303 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.212 -6.946 -16.804 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.449 -8.443 -15.667 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.918 -6.637 -12.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.782 -9.244 -12.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.716 -7.758 -10.177 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.624 -9.021 -10.621 1.00 0.00 H new ATOM 239 N THR A 15 9.820 -4.442 -16.740 1.00 0.00 N ATOM 240 CA THR A 15 10.225 -3.209 -17.420 1.00 0.00 C ATOM 241 C THR A 15 11.753 -3.055 -17.357 1.00 0.00 C ATOM 242 O THR A 15 12.395 -3.262 -18.414 1.00 0.00 O ATOM 243 CB THR A 15 9.373 -2.006 -16.927 1.00 0.00 C ATOM 244 OG1 THR A 15 9.614 -0.836 -17.693 1.00 0.00 O ATOM 245 CG2 THR A 15 9.503 -1.660 -15.435 1.00 0.00 C ATOM 246 OXT THR A 15 12.322 -2.757 -16.283 1.00 0.00 O ATOM 0 H THR A 15 10.526 -4.817 -16.106 1.00 0.00 H new ATOM 0 HA THR A 15 10.005 -3.251 -18.487 1.00 0.00 H new ATOM 0 HB THR A 15 8.351 -2.357 -17.072 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.059 -0.103 -17.354 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.866 -0.807 -15.203 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.196 -2.516 -14.835 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.540 -1.411 -15.208 1.00 0.00 H new