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=-0.0022) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0103) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0146 USER MOD Single : A 15 THR OG1 : rot 88:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 2.935 -9.451 -7.682 1.00 0.00 N ATOM 76 CA HIS A 5 3.998 -9.953 -8.547 1.00 0.00 C ATOM 77 C HIS A 5 3.469 -11.152 -9.343 1.00 0.00 C ATOM 78 O HIS A 5 2.705 -11.960 -8.812 1.00 0.00 O ATOM 79 CB HIS A 5 5.228 -10.345 -7.713 1.00 0.00 C ATOM 80 CG HIS A 5 4.960 -11.403 -6.666 1.00 0.00 C ATOM 81 ND1 HIS A 5 4.453 -11.158 -5.387 1.00 0.00 N ATOM 82 CD2 HIS A 5 5.169 -12.744 -6.810 1.00 0.00 C ATOM 83 CE1 HIS A 5 4.362 -12.361 -4.796 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.782 -13.332 -5.627 1.00 0.00 N ATOM 0 HA HIS A 5 4.306 -9.172 -9.242 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.008 -10.705 -8.384 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.617 -9.454 -7.221 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.561 -13.246 -7.682 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.001 -12.526 -3.792 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.809 -14.330 -5.417 1.00 0.00 H new ATOM 92 N ALA A 6 3.883 -11.275 -10.608 1.00 0.00 N ATOM 93 CA ALA A 6 3.554 -12.428 -11.435 1.00 0.00 C ATOM 94 C ALA A 6 4.369 -13.639 -10.974 1.00 0.00 C ATOM 95 O ALA A 6 5.407 -13.503 -10.323 1.00 0.00 O ATOM 96 CB ALA A 6 3.812 -12.114 -12.915 1.00 0.00 C ATOM 0 H ALA A 6 4.455 -10.576 -11.082 1.00 0.00 H new ATOM 0 HA ALA A 6 2.495 -12.662 -11.326 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.562 -12.985 -13.521 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.194 -11.270 -13.221 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.864 -11.864 -13.056 1.00 0.00 H new ATOM 102 N HIS A 7 3.896 -14.828 -11.340 1.00 0.00 N ATOM 103 CA HIS A 7 4.587 -16.086 -11.076 1.00 0.00 C ATOM 104 C HIS A 7 5.752 -16.318 -12.064 1.00 0.00 C ATOM 105 O HIS A 7 6.886 -16.442 -11.588 1.00 0.00 O ATOM 106 CB HIS A 7 3.581 -17.252 -11.013 1.00 0.00 C ATOM 107 CG HIS A 7 4.218 -18.622 -11.076 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.178 -19.130 -10.225 1.00 0.00 N ATOM 109 CD2 HIS A 7 3.973 -19.582 -12.023 1.00 0.00 C ATOM 110 CE1 HIS A 7 5.502 -20.362 -10.657 1.00 0.00 C ATOM 111 NE2 HIS A 7 4.791 -20.687 -11.754 1.00 0.00 N ATOM 0 H HIS A 7 3.011 -14.945 -11.834 1.00 0.00 H new ATOM 0 HA HIS A 7 5.056 -16.030 -10.094 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.007 -17.172 -10.090 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.875 -17.153 -11.837 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.269 -19.500 -12.838 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.233 -21.004 -10.188 1.00 0.00 H new ATOM 0 HE2 HIS A 7 4.838 -21.559 -12.281 1.00 0.00 H new ATOM 119 N PRO A 8 5.540 -16.397 -13.400 1.00 0.00 N ATOM 120 CA PRO A 8 6.602 -16.780 -14.328 1.00 0.00 C ATOM 121 C PRO A 8 7.612 -15.650 -14.578 1.00 0.00 C ATOM 122 O PRO A 8 8.804 -15.926 -14.714 1.00 0.00 O ATOM 123 CB PRO A 8 5.894 -17.211 -15.614 1.00 0.00 C ATOM 124 CG PRO A 8 4.635 -16.357 -15.601 1.00 0.00 C ATOM 125 CD PRO A 8 4.274 -16.311 -14.119 1.00 0.00 C ATOM 0 HA PRO A 8 7.203 -17.589 -13.912 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.504 -17.020 -16.497 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.662 -18.276 -15.612 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.818 -15.361 -16.004 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.838 -16.801 -16.198 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.746 -15.389 -13.873 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.615 -17.137 -13.851 1.00 0.00 H new ATOM 133 N LYS A 9 7.161 -14.388 -14.634 1.00 0.00 N ATOM 134 CA LYS A 9 8.023 -13.225 -14.820 1.00 0.00 C ATOM 135 C LYS A 9 8.331 -12.600 -13.449 1.00 0.00 C ATOM 136 O LYS A 9 7.408 -12.438 -12.645 1.00 0.00 O ATOM 137 CB LYS A 9 7.321 -12.237 -15.766 1.00 0.00 C ATOM 138 CG LYS A 9 8.176 -11.039 -16.217 1.00 0.00 C ATOM 139 CD LYS A 9 9.243 -11.399 -17.270 1.00 0.00 C ATOM 140 CE LYS A 9 8.680 -11.558 -18.693 1.00 0.00 C ATOM 141 NZ LYS A 9 8.284 -10.262 -19.299 1.00 0.00 N ATOM 0 H LYS A 9 6.173 -14.150 -14.550 1.00 0.00 H new ATOM 0 HA LYS A 9 8.973 -13.508 -15.273 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.990 -12.780 -16.651 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.427 -11.858 -15.271 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.521 -10.270 -16.625 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.669 -10.608 -15.346 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.010 -10.624 -17.277 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.731 -12.328 -16.976 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.429 -12.036 -19.324 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.815 -12.221 -18.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.943 -10.422 -20.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.526 -9.831 -18.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.105 -9.624 -19.321 1.00 0.00 H new ATOM 170 N ASN A 11 9.655 -9.495 -10.718 1.00 0.00 N ATOM 171 CA ASN A 11 9.187 -8.146 -10.397 1.00 0.00 C ATOM 172 C ASN A 11 9.646 -7.120 -11.437 1.00 0.00 C ATOM 173 O ASN A 11 8.891 -6.712 -12.323 1.00 0.00 O ATOM 174 CB ASN A 11 9.699 -7.771 -8.995 1.00 0.00 C ATOM 175 CG ASN A 11 9.288 -6.350 -8.590 1.00 0.00 C ATOM 176 OD1 ASN A 11 8.186 -5.895 -8.889 1.00 0.00 O ATOM 177 ND2 ASN A 11 10.165 -5.622 -7.907 1.00 0.00 N ATOM 0 HA ASN A 11 8.097 -8.137 -10.411 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.310 -8.482 -8.266 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.786 -7.854 -8.973 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.928 -4.671 -7.623 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.076 -6.014 -7.666 1.00 0.00 H new ATOM 184 N SER A 12 10.920 -6.737 -11.364 1.00 0.00 N ATOM 185 CA SER A 12 11.539 -5.790 -12.277 1.00 0.00 C ATOM 186 C SER A 12 11.515 -6.325 -13.717 1.00 0.00 C ATOM 187 O SER A 12 11.608 -5.544 -14.662 1.00 0.00 O ATOM 188 CB SER A 12 12.973 -5.522 -11.797 1.00 0.00 C ATOM 189 OG SER A 12 13.018 -5.352 -10.380 1.00 0.00 O ATOM 0 H SER A 12 11.560 -7.087 -10.651 1.00 0.00 H new ATOM 0 HA SER A 12 10.980 -4.854 -12.281 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.618 -6.351 -12.087 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.362 -4.629 -12.286 1.00 0.00 H new ATOM 0 HG SER A 12 13.942 -5.184 -10.100 1.00 0.00 H new ATOM 215 N TRP A 14 9.167 -7.028 -15.567 1.00 0.00 N ATOM 216 CA TRP A 14 8.190 -6.321 -16.395 1.00 0.00 C ATOM 217 C TRP A 14 8.785 -5.163 -17.221 1.00 0.00 C ATOM 218 O TRP A 14 8.095 -4.661 -18.115 1.00 0.00 O ATOM 219 CB TRP A 14 7.054 -5.812 -15.497 1.00 0.00 C ATOM 220 CG TRP A 14 5.919 -6.761 -15.279 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.176 -7.364 -16.235 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.321 -7.151 -14.015 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.166 -8.100 -15.646 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.189 -7.980 -14.272 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.607 -6.842 -12.674 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.367 -8.456 -13.239 1.00 0.00 C ATOM 227 CZ3 TRP A 14 4.813 -7.337 -11.633 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.683 -8.131 -11.909 1.00 0.00 C ATOM 0 HA TRP A 14 7.816 -7.035 -17.128 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.474 -5.549 -14.526 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.657 -4.895 -15.931 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.347 -7.282 -17.298 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.489 -8.661 -16.162 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.453 -6.212 -12.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.503 -9.064 -13.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.069 -7.108 -10.609 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.062 -8.489 -11.101 1.00 0.00 H new ATOM 239 N THR A 15 10.010 -4.714 -16.939 1.00 0.00 N ATOM 240 CA THR A 15 10.651 -3.611 -17.654 1.00 0.00 C ATOM 241 C THR A 15 10.898 -4.032 -19.113 1.00 0.00 C ATOM 242 O THR A 15 10.511 -3.272 -20.031 1.00 0.00 O ATOM 243 CB THR A 15 11.941 -3.182 -16.927 1.00 0.00 C ATOM 244 OG1 THR A 15 11.685 -2.960 -15.548 1.00 0.00 O ATOM 245 CG2 THR A 15 12.528 -1.889 -17.508 1.00 0.00 C ATOM 246 OXT THR A 15 11.453 -5.130 -19.349 1.00 0.00 O ATOM 0 H THR A 15 10.590 -5.111 -16.200 1.00 0.00 H new ATOM 0 HA THR A 15 9.999 -2.737 -17.668 1.00 0.00 H new ATOM 0 HB THR A 15 12.656 -3.994 -17.063 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.785 -3.802 -15.057 1.00 0.00 H new ATOM 0 HG21 THR A 15 13.436 -1.625 -16.965 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.766 -2.038 -18.561 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.800 -1.083 -17.411 1.00 0.00 H new