USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 174 SER OG : rot 180:sc= 0 USER MOD Single : A 177 SER OG : rot 180:sc= 0 USER MOD Single : A 178 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 179 ASN : amide:sc= -0.0804 X(o=-0.08,f=-0.088) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD Single : A 187 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 1.378 5.909 -3.397 1.00 0.00 N ATOM 2 CA PRO A 172 1.884 4.523 -3.446 1.00 0.00 C ATOM 3 C PRO A 172 3.245 4.400 -2.732 1.00 0.00 C ATOM 4 O PRO A 172 4.156 5.184 -3.027 1.00 0.00 O ATOM 5 CB PRO A 172 1.958 4.203 -4.944 1.00 0.00 C ATOM 6 CG PRO A 172 0.813 5.014 -5.540 1.00 0.00 C ATOM 7 CD PRO A 172 0.827 6.295 -4.711 1.00 0.00 C ATOM 0 HA PRO A 172 1.243 3.814 -2.922 1.00 0.00 H new ATOM 0 HB2 PRO A 172 2.919 4.493 -5.369 1.00 0.00 H new ATOM 0 HB3 PRO A 172 1.835 3.137 -5.133 1.00 0.00 H new ATOM 0 HG2 PRO A 172 0.972 5.218 -6.599 1.00 0.00 H new ATOM 0 HG3 PRO A 172 -0.139 4.490 -5.456 1.00 0.00 H new ATOM 0 HD2 PRO A 172 1.441 7.062 -5.184 1.00 0.00 H new ATOM 0 HD3 PRO A 172 -0.177 6.708 -4.610 1.00 0.00 H new ATOM 16 N CYS A 173 3.356 3.416 -1.815 1.00 0.00 N ATOM 17 CA CYS A 173 4.587 3.135 -1.034 1.00 0.00 C ATOM 18 C CYS A 173 4.848 1.611 -1.024 1.00 0.00 C ATOM 19 O CYS A 173 3.929 0.835 -0.737 1.00 0.00 O ATOM 20 CB CYS A 173 4.436 3.653 0.406 1.00 0.00 C ATOM 21 SG CYS A 173 3.072 2.861 1.291 1.00 0.00 S ATOM 0 H CYS A 173 2.587 2.785 -1.591 1.00 0.00 H new ATOM 0 HA CYS A 173 5.431 3.646 -1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 173 5.365 3.481 0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 173 4.274 4.731 0.385 1.00 0.00 H new ATOM 26 N SER A 174 6.108 1.220 -1.295 1.00 0.00 N ATOM 27 CA SER A 174 6.547 -0.210 -1.322 1.00 0.00 C ATOM 28 C SER A 174 6.461 -1.042 -0.005 1.00 0.00 C ATOM 29 O SER A 174 6.218 -2.249 -0.106 1.00 0.00 O ATOM 30 CB SER A 174 7.958 -0.277 -1.932 1.00 0.00 C ATOM 31 OG SER A 174 8.338 -1.627 -2.174 1.00 0.00 O ATOM 0 H SER A 174 6.859 1.878 -1.503 1.00 0.00 H new ATOM 0 HA SER A 174 5.798 -0.710 -1.936 1.00 0.00 H new ATOM 0 HB2 SER A 174 7.983 0.286 -2.865 1.00 0.00 H new ATOM 0 HB3 SER A 174 8.674 0.192 -1.257 1.00 0.00 H new ATOM 0 HG SER A 174 9.237 -1.649 -2.563 1.00 0.00 H new ATOM 37 N ILE A 175 6.667 -0.424 1.182 1.00 0.00 N ATOM 38 CA ILE A 175 6.599 -1.079 2.529 1.00 0.00 C ATOM 39 C ILE A 175 5.100 -1.404 2.903 1.00 0.00 C ATOM 40 O ILE A 175 4.463 -0.677 3.677 1.00 0.00 O ATOM 41 CB ILE A 175 7.415 -0.307 3.665 1.00 0.00 C ATOM 42 CG1 ILE A 175 6.970 1.181 4.002 1.00 0.00 C ATOM 43 CG2 ILE A 175 8.967 -0.449 3.511 1.00 0.00 C ATOM 44 CD1 ILE A 175 7.116 1.705 5.450 1.00 0.00 C ATOM 0 H ILE A 175 6.891 0.569 1.241 1.00 0.00 H new ATOM 0 HA ILE A 175 7.124 -2.032 2.463 1.00 0.00 H new ATOM 0 HB ILE A 175 7.115 -0.850 4.561 1.00 0.00 H new ATOM 0 HG12 ILE A 175 7.538 1.848 3.353 1.00 0.00 H new ATOM 0 HG13 ILE A 175 5.921 1.281 3.722 1.00 0.00 H new ATOM 0 HG21 ILE A 175 9.464 0.098 4.313 1.00 0.00 H new ATOM 0 HG22 ILE A 175 9.243 -1.502 3.565 1.00 0.00 H new ATOM 0 HG23 ILE A 175 9.276 -0.041 2.548 1.00 0.00 H new ATOM 0 HD11 ILE A 175 6.766 2.736 5.501 1.00 0.00 H new ATOM 0 HD12 ILE A 175 6.522 1.086 6.122 1.00 0.00 H new ATOM 0 HD13 ILE A 175 8.163 1.662 5.749 1.00 0.00 H new ATOM 56 N CYS A 176 4.574 -2.494 2.304 1.00 0.00 N ATOM 57 CA CYS A 176 3.195 -2.989 2.515 1.00 0.00 C ATOM 58 C CYS A 176 3.309 -4.509 2.794 1.00 0.00 C ATOM 59 O CYS A 176 3.482 -5.326 1.879 1.00 0.00 O ATOM 60 CB CYS A 176 2.299 -2.666 1.304 1.00 0.00 C ATOM 61 SG CYS A 176 1.755 -0.949 1.363 1.00 0.00 S ATOM 0 H CYS A 176 5.105 -3.066 1.648 1.00 0.00 H new ATOM 0 HA CYS A 176 2.716 -2.495 3.361 1.00 0.00 H new ATOM 0 HB2 CYS A 176 2.847 -2.849 0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 176 1.433 -3.328 1.298 1.00 0.00 H new ATOM 66 N SER A 177 3.246 -4.835 4.095 1.00 0.00 N ATOM 67 CA SER A 177 3.276 -6.237 4.607 1.00 0.00 C ATOM 68 C SER A 177 1.987 -7.093 4.417 1.00 0.00 C ATOM 69 O SER A 177 2.111 -8.322 4.425 1.00 0.00 O ATOM 70 CB SER A 177 3.662 -6.210 6.095 1.00 0.00 C ATOM 71 OG SER A 177 4.944 -5.621 6.273 1.00 0.00 O ATOM 0 H SER A 177 3.172 -4.137 4.835 1.00 0.00 H new ATOM 0 HA SER A 177 4.014 -6.742 3.984 1.00 0.00 H new ATOM 0 HB2 SER A 177 2.917 -5.648 6.659 1.00 0.00 H new ATOM 0 HB3 SER A 177 3.664 -7.225 6.493 1.00 0.00 H new ATOM 0 HG SER A 177 5.170 -5.612 7.226 1.00 0.00 H new ATOM 77 N ASN A 178 0.798 -6.465 4.279 1.00 0.00 N ATOM 78 CA ASN A 178 -0.502 -7.141 4.071 1.00 0.00 C ATOM 79 C ASN A 178 -1.161 -6.276 2.969 1.00 0.00 C ATOM 80 O ASN A 178 -1.527 -5.115 3.202 1.00 0.00 O ATOM 81 CB ASN A 178 -1.343 -7.187 5.368 1.00 0.00 C ATOM 82 CG ASN A 178 -0.867 -8.211 6.413 1.00 0.00 C ATOM 83 OD1 ASN A 178 -1.243 -9.381 6.366 1.00 0.00 O ATOM 84 ND2 ASN A 178 -0.042 -7.799 7.364 1.00 0.00 N ATOM 0 H ASN A 178 0.714 -5.449 4.310 1.00 0.00 H new ATOM 0 HA ASN A 178 -0.405 -8.189 3.787 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -1.337 -6.196 5.823 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -2.377 -7.411 5.106 1.00 0.00 H new ATOM 0 HD21 ASN A 178 0.290 -8.455 8.071 1.00 0.00 H new ATOM 0 HD22 ASN A 178 0.261 -6.825 7.390 1.00 0.00 H new ATOM 91 N ASN A 179 -1.285 -6.871 1.768 1.00 0.00 N ATOM 92 CA ASN A 179 -1.840 -6.221 0.544 1.00 0.00 C ATOM 93 C ASN A 179 -3.171 -5.362 0.622 1.00 0.00 C ATOM 94 O ASN A 179 -3.121 -4.347 -0.086 1.00 0.00 O ATOM 95 CB ASN A 179 -1.863 -7.215 -0.642 1.00 0.00 C ATOM 96 CG ASN A 179 -2.860 -8.392 -0.589 1.00 0.00 C ATOM 97 OD1 ASN A 179 -3.974 -8.300 -1.102 1.00 0.00 O ATOM 98 ND2 ASN A 179 -2.483 -9.505 0.022 1.00 0.00 N ATOM 0 H ASN A 179 -0.999 -7.837 1.608 1.00 0.00 H new ATOM 0 HA ASN A 179 -1.118 -5.419 0.390 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.068 -6.646 -1.549 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -0.861 -7.632 -0.746 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -3.120 -10.300 0.072 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -1.556 -9.567 0.443 1.00 0.00 H new ATOM 105 N PRO A 180 -4.306 -5.607 1.382 1.00 0.00 N ATOM 106 CA PRO A 180 -5.504 -4.722 1.354 1.00 0.00 C ATOM 107 C PRO A 180 -5.299 -3.388 2.131 1.00 0.00 C ATOM 108 O PRO A 180 -4.713 -3.393 3.219 1.00 0.00 O ATOM 109 CB PRO A 180 -6.622 -5.605 1.937 1.00 0.00 C ATOM 110 CG PRO A 180 -5.933 -6.650 2.812 1.00 0.00 C ATOM 111 CD PRO A 180 -4.594 -6.860 2.119 1.00 0.00 C ATOM 0 HA PRO A 180 -5.739 -4.373 0.348 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.322 -5.009 2.522 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.196 -6.081 1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -5.805 -6.297 3.835 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -6.509 -7.574 2.863 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -3.810 -7.073 2.845 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -4.638 -7.710 1.438 1.00 0.00 H new ATOM 119 N THR A 181 -5.818 -2.277 1.560 1.00 0.00 N ATOM 120 CA THR A 181 -5.733 -0.875 2.116 1.00 0.00 C ATOM 121 C THR A 181 -4.334 -0.212 1.915 1.00 0.00 C ATOM 122 O THR A 181 -4.302 0.916 1.409 1.00 0.00 O ATOM 123 CB THR A 181 -6.344 -0.574 3.537 1.00 0.00 C ATOM 124 OG1 THR A 181 -7.840 -0.885 3.725 1.00 0.00 O ATOM 125 CG2 THR A 181 -6.188 0.805 3.857 1.00 0.00 C ATOM 0 H THR A 181 -6.324 -2.314 0.675 1.00 0.00 H new ATOM 0 HA THR A 181 -6.455 -0.376 1.469 1.00 0.00 H new ATOM 0 HB THR A 181 -5.788 -1.249 4.188 1.00 0.00 H new ATOM 0 HG1 THR A 181 -8.108 -0.662 4.641 1.00 0.00 H new ATOM 0 HG21 THR A 181 -6.614 1.001 4.841 1.00 0.00 H new ATOM 0 HG22 THR A 181 -5.128 1.059 3.863 1.00 0.00 H new ATOM 0 HG23 THR A 181 -6.702 1.412 3.112 1.00 0.00 H new ATOM 133 N CYS A 182 -3.226 -0.873 2.317 1.00 0.00 N ATOM 134 CA CYS A 182 -1.836 -0.351 2.147 1.00 0.00 C ATOM 135 C CYS A 182 -1.287 -0.292 0.691 1.00 0.00 C ATOM 136 O CYS A 182 -0.555 0.658 0.397 1.00 0.00 O ATOM 137 CB CYS A 182 -0.909 -1.163 3.081 1.00 0.00 C ATOM 138 SG CYS A 182 0.808 -0.576 3.097 1.00 0.00 S ATOM 0 H CYS A 182 -3.262 -1.786 2.770 1.00 0.00 H new ATOM 0 HA CYS A 182 -1.864 0.704 2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -1.306 -1.124 4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.923 -2.208 2.773 1.00 0.00 H new ATOM 143 N TRP A 183 -1.595 -1.292 -0.168 1.00 0.00 N ATOM 144 CA TRP A 183 -1.085 -1.388 -1.569 1.00 0.00 C ATOM 145 C TRP A 183 -1.694 -0.392 -2.604 1.00 0.00 C ATOM 146 O TRP A 183 -0.915 0.311 -3.258 1.00 0.00 O ATOM 147 CB TRP A 183 -1.075 -2.880 -2.031 1.00 0.00 C ATOM 148 CG TRP A 183 0.069 -3.223 -2.994 1.00 0.00 C ATOM 149 CD1 TRP A 183 1.342 -3.623 -2.547 1.00 0.00 C ATOM 150 CD2 TRP A 183 0.151 -3.207 -4.380 1.00 0.00 C ATOM 151 NE1 TRP A 183 2.223 -3.854 -3.608 1.00 0.00 N ATOM 152 CE2 TRP A 183 1.463 -3.592 -4.734 1.00 0.00 C ATOM 153 CE3 TRP A 183 -0.792 -2.886 -5.375 1.00 0.00 C ATOM 154 CZ2 TRP A 183 1.846 -3.658 -6.077 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -0.391 -2.961 -6.700 1.00 0.00 C ATOM 156 CH2 TRP A 183 0.904 -3.341 -7.045 1.00 0.00 C ATOM 0 H TRP A 183 -2.209 -2.065 0.088 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.056 -1.030 -1.539 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -1.003 -3.522 -1.153 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.025 -3.107 -2.515 1.00 0.00 H new ATOM 0 HD1 TRP A 183 1.607 -3.738 -1.506 1.00 0.00 H new ATOM 0 HE1 TRP A 183 3.199 -4.147 -3.562 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.797 -2.590 -5.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 2.849 -3.948 -6.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.097 -2.720 -7.481 1.00 0.00 H new ATOM 0 HH2 TRP A 183 1.181 -3.390 -8.088 1.00 0.00 H new ATOM 167 N ALA A 184 -3.040 -0.347 -2.747 1.00 0.00 N ATOM 168 CA ALA A 184 -3.748 0.531 -3.720 1.00 0.00 C ATOM 169 C ALA A 184 -3.777 2.064 -3.471 1.00 0.00 C ATOM 170 O ALA A 184 -3.702 2.796 -4.464 1.00 0.00 O ATOM 171 CB ALA A 184 -5.162 -0.029 -3.930 1.00 0.00 C ATOM 0 H ALA A 184 -3.672 -0.921 -2.189 1.00 0.00 H new ATOM 0 HA ALA A 184 -3.132 0.488 -4.618 1.00 0.00 H new ATOM 0 HB1 ALA A 184 -5.700 0.599 -4.640 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -5.097 -1.045 -4.320 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -5.694 -0.039 -2.979 1.00 0.00 H new ATOM 177 N ILE A 185 -3.904 2.542 -2.209 1.00 0.00 N ATOM 178 CA ILE A 185 -3.969 3.996 -1.852 1.00 0.00 C ATOM 179 C ILE A 185 -3.157 4.161 -0.528 1.00 0.00 C ATOM 180 O ILE A 185 -3.730 4.025 0.559 1.00 0.00 O ATOM 181 CB ILE A 185 -5.441 4.612 -1.895 1.00 0.00 C ATOM 182 CG1 ILE A 185 -5.477 6.198 -1.925 1.00 0.00 C ATOM 183 CG2 ILE A 185 -6.465 4.014 -0.864 1.00 0.00 C ATOM 184 CD1 ILE A 185 -6.627 6.914 -2.673 1.00 0.00 C ATOM 0 H ILE A 185 -3.966 1.929 -1.396 1.00 0.00 H new ATOM 0 HA ILE A 185 -3.501 4.621 -2.612 1.00 0.00 H new ATOM 0 HB ILE A 185 -5.803 4.272 -2.865 1.00 0.00 H new ATOM 0 HG12 ILE A 185 -5.492 6.545 -0.892 1.00 0.00 H new ATOM 0 HG13 ILE A 185 -4.539 6.539 -2.363 1.00 0.00 H new ATOM 0 HG21 ILE A 185 -7.430 4.506 -0.983 1.00 0.00 H new ATOM 0 HG22 ILE A 185 -6.578 2.945 -1.042 1.00 0.00 H new ATOM 0 HG23 ILE A 185 -6.098 4.176 0.149 1.00 0.00 H new ATOM 0 HD11 ILE A 185 -6.497 7.993 -2.593 1.00 0.00 H new ATOM 0 HD12 ILE A 185 -6.614 6.624 -3.724 1.00 0.00 H new ATOM 0 HD13 ILE A 185 -7.582 6.630 -2.230 1.00 0.00 H new ATOM 196 N CYS A 186 -1.848 4.443 -0.671 1.00 0.00 N ATOM 197 CA CYS A 186 -0.915 4.651 0.456 1.00 0.00 C ATOM 198 C CYS A 186 -0.778 6.180 0.646 1.00 0.00 C ATOM 199 O CYS A 186 -0.258 6.876 -0.236 1.00 0.00 O ATOM 200 CB CYS A 186 0.422 3.977 0.118 1.00 0.00 C ATOM 201 SG CYS A 186 1.555 4.144 1.507 1.00 0.00 S ATOM 0 H CYS A 186 -1.402 4.534 -1.584 1.00 0.00 H new ATOM 0 HA CYS A 186 -1.270 4.209 1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 186 0.262 2.923 -0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 186 0.854 4.432 -0.773 1.00 0.00 H new ATOM 206 N LYS A 187 -1.291 6.666 1.791 1.00 0.00 N ATOM 207 CA LYS A 187 -1.270 8.102 2.170 1.00 0.00 C ATOM 208 C LYS A 187 -0.736 8.154 3.608 1.00 0.00 C ATOM 209 O LYS A 187 -1.400 7.630 4.532 1.00 0.00 O ATOM 210 CB LYS A 187 -2.689 8.727 1.981 1.00 0.00 C ATOM 211 CG LYS A 187 -2.849 10.271 2.062 1.00 0.00 C ATOM 212 CD LYS A 187 -2.477 11.074 0.790 1.00 0.00 C ATOM 213 CE LYS A 187 -2.667 12.591 0.936 1.00 0.00 C ATOM 214 NZ LYS A 187 -2.295 13.274 -0.312 1.00 0.00 N ATOM 215 OXT LYS A 187 0.358 8.723 3.815 1.00 0.00 O ATOM 0 H LYS A 187 -1.737 6.072 2.490 1.00 0.00 H new ATOM 0 HA LYS A 187 -0.620 8.705 1.536 1.00 0.00 H new ATOM 0 HB2 LYS A 187 -3.062 8.408 1.008 1.00 0.00 H new ATOM 0 HB3 LYS A 187 -3.345 8.288 2.733 1.00 0.00 H new ATOM 0 HG2 LYS A 187 -3.886 10.493 2.314 1.00 0.00 H new ATOM 0 HG3 LYS A 187 -2.235 10.634 2.886 1.00 0.00 H new ATOM 0 HD2 LYS A 187 -1.437 10.871 0.535 1.00 0.00 H new ATOM 0 HD3 LYS A 187 -3.085 10.720 -0.043 1.00 0.00 H new ATOM 0 HE2 LYS A 187 -3.705 12.812 1.184 1.00 0.00 H new ATOM 0 HE3 LYS A 187 -2.056 12.963 1.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 -2.428 14.299 -0.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 -1.298 13.076 -0.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 -2.895 12.930 -1.088 1.00 0.00 H new TER 229 LYS A 187