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=-0.00119 X(o=-0.0012,f=-0.0012) 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=-0.42) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0134 USER MOD Single : A 15 THR OG1 : rot 85:sc= 0.0326 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 2.877 -9.783 -7.545 1.00 0.00 N ATOM 76 CA HIS A 5 4.056 -10.333 -8.206 1.00 0.00 C ATOM 77 C HIS A 5 3.624 -11.520 -9.074 1.00 0.00 C ATOM 78 O HIS A 5 2.791 -12.327 -8.651 1.00 0.00 O ATOM 79 CB HIS A 5 5.103 -10.762 -7.165 1.00 0.00 C ATOM 80 CG HIS A 5 4.677 -11.906 -6.275 1.00 0.00 C ATOM 81 ND1 HIS A 5 5.034 -13.247 -6.453 1.00 0.00 N ATOM 82 CD2 HIS A 5 3.872 -11.802 -5.176 1.00 0.00 C ATOM 83 CE1 HIS A 5 4.422 -13.916 -5.460 1.00 0.00 C ATOM 84 NE2 HIS A 5 3.719 -13.076 -4.679 1.00 0.00 N ATOM 0 HA HIS A 5 4.515 -9.573 -8.839 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.018 -11.046 -7.685 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.346 -9.903 -6.539 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.440 -10.897 -4.776 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.486 -14.984 -5.310 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.169 -13.338 -3.861 1.00 0.00 H new ATOM 92 N ALA A 6 4.176 -11.625 -10.284 1.00 0.00 N ATOM 93 CA ALA A 6 3.919 -12.746 -11.176 1.00 0.00 C ATOM 94 C ALA A 6 4.794 -13.931 -10.766 1.00 0.00 C ATOM 95 O ALA A 6 5.857 -13.763 -10.164 1.00 0.00 O ATOM 96 CB ALA A 6 4.182 -12.340 -12.632 1.00 0.00 C ATOM 0 H ALA A 6 4.815 -10.930 -10.670 1.00 0.00 H new ATOM 0 HA ALA A 6 2.873 -13.041 -11.099 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.986 -13.188 -13.287 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.526 -11.513 -12.903 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.221 -12.030 -12.741 1.00 0.00 H new ATOM 102 N HIS A 7 4.350 -15.131 -11.133 1.00 0.00 N ATOM 103 CA HIS A 7 5.118 -16.360 -10.962 1.00 0.00 C ATOM 104 C HIS A 7 6.222 -16.492 -12.036 1.00 0.00 C ATOM 105 O HIS A 7 7.390 -16.592 -11.642 1.00 0.00 O ATOM 106 CB HIS A 7 4.175 -17.577 -10.885 1.00 0.00 C ATOM 107 CG HIS A 7 4.870 -18.910 -11.045 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.880 -19.417 -10.254 1.00 0.00 N ATOM 109 CD2 HIS A 7 4.630 -19.831 -12.031 1.00 0.00 C ATOM 110 CE1 HIS A 7 6.237 -20.612 -10.757 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.501 -20.913 -11.845 1.00 0.00 N ATOM 0 H HIS A 7 3.436 -15.278 -11.562 1.00 0.00 H new ATOM 0 HA HIS A 7 5.647 -16.319 -10.010 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.658 -17.562 -9.925 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.413 -17.482 -11.659 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.895 -19.739 -12.817 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.009 -21.245 -10.345 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.565 -21.756 -12.416 1.00 0.00 H new ATOM 119 N PRO A 8 5.925 -16.504 -13.357 1.00 0.00 N ATOM 120 CA PRO A 8 6.939 -16.771 -14.376 1.00 0.00 C ATOM 121 C PRO A 8 7.853 -15.566 -14.647 1.00 0.00 C ATOM 122 O PRO A 8 9.029 -15.761 -14.957 1.00 0.00 O ATOM 123 CB PRO A 8 6.163 -17.186 -15.629 1.00 0.00 C ATOM 124 CG PRO A 8 4.867 -16.400 -15.488 1.00 0.00 C ATOM 125 CD PRO A 8 4.609 -16.449 -13.985 1.00 0.00 C ATOM 0 HA PRO A 8 7.620 -17.554 -14.041 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.698 -16.926 -16.542 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.985 -18.261 -15.659 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.973 -15.377 -15.848 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.054 -16.855 -16.054 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.055 -15.571 -13.655 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.012 -17.321 -13.719 1.00 0.00 H new ATOM 133 N LYS A 9 7.339 -14.333 -14.540 1.00 0.00 N ATOM 134 CA LYS A 9 8.102 -13.110 -14.775 1.00 0.00 C ATOM 135 C LYS A 9 8.567 -12.539 -13.425 1.00 0.00 C ATOM 136 O LYS A 9 7.758 -12.462 -12.496 1.00 0.00 O ATOM 137 CB LYS A 9 7.219 -12.119 -15.548 1.00 0.00 C ATOM 138 CG LYS A 9 7.932 -10.860 -16.078 1.00 0.00 C ATOM 139 CD LYS A 9 8.817 -11.106 -17.313 1.00 0.00 C ATOM 140 CE LYS A 9 7.974 -11.393 -18.566 1.00 0.00 C ATOM 141 NZ LYS A 9 8.812 -11.597 -19.772 1.00 0.00 N ATOM 0 H LYS A 9 6.367 -14.160 -14.284 1.00 0.00 H new ATOM 0 HA LYS A 9 8.991 -13.310 -15.374 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.771 -12.643 -16.392 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.402 -11.805 -14.898 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.182 -10.109 -16.327 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.548 -10.443 -15.281 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.447 -10.234 -17.489 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.484 -11.947 -17.122 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.364 -12.280 -18.396 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.289 -10.563 -18.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.201 -11.787 -20.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.376 -10.742 -19.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.448 -12.405 -19.620 1.00 0.00 H new ATOM 170 N ASN A 11 10.082 -9.464 -10.793 1.00 0.00 N ATOM 171 CA ASN A 11 9.573 -8.153 -10.382 1.00 0.00 C ATOM 172 C ASN A 11 9.923 -7.079 -11.412 1.00 0.00 C ATOM 173 O ASN A 11 9.089 -6.668 -12.223 1.00 0.00 O ATOM 174 CB ASN A 11 10.148 -7.785 -9.000 1.00 0.00 C ATOM 175 CG ASN A 11 9.532 -8.585 -7.849 1.00 0.00 C ATOM 176 OD1 ASN A 11 8.330 -8.845 -7.819 1.00 0.00 O ATOM 177 ND2 ASN A 11 10.343 -8.999 -6.881 1.00 0.00 N ATOM 0 HA ASN A 11 8.486 -8.206 -10.316 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.226 -7.948 -9.009 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.987 -6.722 -8.820 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.971 -9.540 -6.100 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.338 -8.776 -6.919 1.00 0.00 H new ATOM 184 N SER A 12 11.183 -6.648 -11.410 1.00 0.00 N ATOM 185 CA SER A 12 11.702 -5.650 -12.333 1.00 0.00 C ATOM 186 C SER A 12 11.605 -6.139 -13.786 1.00 0.00 C ATOM 187 O SER A 12 11.622 -5.329 -14.710 1.00 0.00 O ATOM 188 CB SER A 12 13.155 -5.338 -11.944 1.00 0.00 C ATOM 189 OG SER A 12 13.299 -5.210 -10.530 1.00 0.00 O ATOM 0 H SER A 12 11.883 -6.992 -10.752 1.00 0.00 H new ATOM 0 HA SER A 12 11.105 -4.741 -12.267 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.809 -6.131 -12.308 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.473 -4.415 -12.429 1.00 0.00 H new ATOM 0 HG SER A 12 14.234 -5.013 -10.313 1.00 0.00 H new ATOM 215 N TRP A 14 9.130 -6.891 -15.480 1.00 0.00 N ATOM 216 CA TRP A 14 8.048 -6.213 -16.192 1.00 0.00 C ATOM 217 C TRP A 14 8.497 -4.961 -16.967 1.00 0.00 C ATOM 218 O TRP A 14 7.755 -4.515 -17.847 1.00 0.00 O ATOM 219 CB TRP A 14 6.944 -5.842 -15.193 1.00 0.00 C ATOM 220 CG TRP A 14 5.850 -6.844 -15.021 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.060 -7.354 -15.993 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.339 -7.391 -13.776 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.097 -8.170 -15.433 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.198 -8.198 -14.057 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.711 -7.237 -12.430 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.440 -8.792 -13.037 1.00 0.00 C ATOM 227 CZ3 TRP A 14 4.980 -7.848 -11.405 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.834 -8.611 -11.700 1.00 0.00 C ATOM 0 HA TRP A 14 7.679 -6.912 -16.942 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.405 -5.667 -14.221 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.499 -4.898 -15.509 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.166 -7.153 -17.049 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.399 -8.687 -15.969 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.575 -6.638 -12.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.566 -9.380 -13.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.298 -7.733 -10.379 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.259 -9.056 -10.901 1.00 0.00 H new ATOM 239 N THR A 15 9.652 -4.371 -16.647 1.00 0.00 N ATOM 240 CA THR A 15 10.134 -3.156 -17.299 1.00 0.00 C ATOM 241 C THR A 15 10.515 -3.481 -18.753 1.00 0.00 C ATOM 242 O THR A 15 10.039 -2.768 -19.667 1.00 0.00 O ATOM 243 CB THR A 15 11.287 -2.549 -16.478 1.00 0.00 C ATOM 244 OG1 THR A 15 10.861 -2.307 -15.139 1.00 0.00 O ATOM 245 CG2 THR A 15 11.809 -1.231 -17.064 1.00 0.00 C ATOM 246 OXT THR A 15 11.264 -4.456 -18.992 1.00 0.00 O ATOM 0 H THR A 15 10.279 -4.726 -15.925 1.00 0.00 H new ATOM 0 HA THR A 15 9.354 -2.396 -17.339 1.00 0.00 H new ATOM 0 HB THR A 15 12.098 -3.277 -16.506 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.957 -3.128 -14.612 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.620 -0.852 -16.442 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.177 -1.403 -18.075 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.001 -0.500 -17.091 1.00 0.00 H new