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= -4.23! C(o=-4.2!,f=-2.5!) 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 9.462 3.930 -3.484 1.00 0.00 N ATOM 2 CA PRO A 172 8.184 4.640 -3.694 1.00 0.00 C ATOM 3 C PRO A 172 7.000 3.843 -3.111 1.00 0.00 C ATOM 4 O PRO A 172 6.869 2.649 -3.405 1.00 0.00 O ATOM 5 CB PRO A 172 8.105 4.807 -5.218 1.00 0.00 C ATOM 6 CG PRO A 172 9.563 4.966 -5.638 1.00 0.00 C ATOM 7 CD PRO A 172 10.306 4.027 -4.692 1.00 0.00 C ATOM 0 HA PRO A 172 8.134 5.602 -3.183 1.00 0.00 H new ATOM 0 HB2 PRO A 172 7.643 3.941 -5.693 1.00 0.00 H new ATOM 0 HB3 PRO A 172 7.511 5.678 -5.496 1.00 0.00 H new ATOM 0 HG2 PRO A 172 9.714 4.688 -6.681 1.00 0.00 H new ATOM 0 HG3 PRO A 172 9.902 5.996 -5.531 1.00 0.00 H new ATOM 0 HD2 PRO A 172 10.453 3.048 -5.147 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.294 4.417 -4.449 1.00 0.00 H new ATOM 16 N CYS A 173 6.162 4.525 -2.305 1.00 0.00 N ATOM 17 CA CYS A 173 4.969 3.930 -1.660 1.00 0.00 C ATOM 18 C CYS A 173 3.745 4.277 -2.535 1.00 0.00 C ATOM 19 O CYS A 173 3.460 5.456 -2.781 1.00 0.00 O ATOM 20 CB CYS A 173 4.831 4.509 -0.247 1.00 0.00 C ATOM 21 SG CYS A 173 3.487 3.694 0.636 1.00 0.00 S ATOM 0 H CYS A 173 6.293 5.511 -2.080 1.00 0.00 H new ATOM 0 HA CYS A 173 5.052 2.847 -1.573 1.00 0.00 H new ATOM 0 HB2 CYS A 173 5.765 4.379 0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 173 4.641 5.581 -0.303 1.00 0.00 H new ATOM 26 N SER A 174 3.049 3.220 -2.998 1.00 0.00 N ATOM 27 CA SER A 174 1.855 3.303 -3.871 1.00 0.00 C ATOM 28 C SER A 174 0.599 3.835 -3.128 1.00 0.00 C ATOM 29 O SER A 174 0.363 3.483 -1.967 1.00 0.00 O ATOM 30 CB SER A 174 1.601 1.889 -4.426 1.00 0.00 C ATOM 31 OG SER A 174 0.522 1.910 -5.352 1.00 0.00 O ATOM 0 H SER A 174 3.306 2.259 -2.771 1.00 0.00 H new ATOM 0 HA SER A 174 2.045 4.018 -4.672 1.00 0.00 H new ATOM 0 HB2 SER A 174 2.501 1.515 -4.914 1.00 0.00 H new ATOM 0 HB3 SER A 174 1.374 1.205 -3.608 1.00 0.00 H new ATOM 0 HG SER A 174 0.371 1.006 -5.699 1.00 0.00 H new ATOM 37 N ILE A 175 -0.178 4.672 -3.844 1.00 0.00 N ATOM 38 CA ILE A 175 -1.450 5.313 -3.359 1.00 0.00 C ATOM 39 C ILE A 175 -2.590 4.231 -3.239 1.00 0.00 C ATOM 40 O ILE A 175 -3.417 4.083 -4.144 1.00 0.00 O ATOM 41 CB ILE A 175 -1.799 6.664 -4.131 1.00 0.00 C ATOM 42 CG1 ILE A 175 -2.838 7.595 -3.373 1.00 0.00 C ATOM 43 CG2 ILE A 175 -2.156 6.494 -5.652 1.00 0.00 C ATOM 44 CD1 ILE A 175 -2.758 9.130 -3.556 1.00 0.00 C ATOM 0 H ILE A 175 0.054 4.938 -4.801 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.315 5.682 -2.342 1.00 0.00 H new ATOM 0 HB ILE A 175 -0.847 7.194 -4.122 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -3.838 7.282 -3.673 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -2.746 7.388 -2.307 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -2.377 7.470 -6.085 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -1.311 6.047 -6.176 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -3.028 5.847 -5.751 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -3.541 9.608 -2.967 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -1.784 9.486 -3.221 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -2.893 9.378 -4.609 1.00 0.00 H new ATOM 56 N CYS A 176 -2.557 3.517 -2.100 1.00 0.00 N ATOM 57 CA CYS A 176 -3.502 2.423 -1.759 1.00 0.00 C ATOM 58 C CYS A 176 -4.781 3.022 -1.098 1.00 0.00 C ATOM 59 O CYS A 176 -4.894 3.170 0.127 1.00 0.00 O ATOM 60 CB CYS A 176 -2.738 1.435 -0.859 1.00 0.00 C ATOM 61 SG CYS A 176 -3.631 -0.119 -0.672 1.00 0.00 S ATOM 0 H CYS A 176 -1.862 3.682 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 176 -3.854 1.883 -2.638 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.754 1.241 -1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -2.578 1.884 0.121 1.00 0.00 H new ATOM 66 N SER A 177 -5.710 3.401 -1.992 1.00 0.00 N ATOM 67 CA SER A 177 -7.006 4.025 -1.646 1.00 0.00 C ATOM 68 C SER A 177 -8.078 2.914 -1.596 1.00 0.00 C ATOM 69 O SER A 177 -8.608 2.447 -2.612 1.00 0.00 O ATOM 70 CB SER A 177 -7.322 5.119 -2.668 1.00 0.00 C ATOM 71 OG SER A 177 -8.552 5.749 -2.338 1.00 0.00 O ATOM 0 H SER A 177 -5.582 3.281 -2.997 1.00 0.00 H new ATOM 0 HA SER A 177 -6.978 4.504 -0.668 1.00 0.00 H new ATOM 0 HB2 SER A 177 -6.519 5.856 -2.685 1.00 0.00 H new ATOM 0 HB3 SER A 177 -7.381 4.689 -3.668 1.00 0.00 H new ATOM 0 HG SER A 177 -8.748 6.449 -2.995 1.00 0.00 H new ATOM 77 N ASN A 178 -8.337 2.474 -0.347 1.00 0.00 N ATOM 78 CA ASN A 178 -9.317 1.401 0.049 1.00 0.00 C ATOM 79 C ASN A 178 -9.167 0.056 -0.754 1.00 0.00 C ATOM 80 O ASN A 178 -9.976 -0.255 -1.638 1.00 0.00 O ATOM 81 CB ASN A 178 -10.770 1.966 0.167 1.00 0.00 C ATOM 82 CG ASN A 178 -11.770 1.077 0.933 1.00 0.00 C ATOM 83 OD1 ASN A 178 -12.444 0.236 0.341 1.00 0.00 O ATOM 84 ND2 ASN A 178 -11.888 1.240 2.244 1.00 0.00 N ATOM 0 H ASN A 178 -7.854 2.865 0.462 1.00 0.00 H new ATOM 0 HA ASN A 178 -9.052 1.084 1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -10.724 2.938 0.659 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -11.157 2.136 -0.838 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -12.543 0.664 2.773 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -11.323 1.941 2.724 1.00 0.00 H new ATOM 91 N ASN A 179 -8.073 -0.688 -0.449 1.00 0.00 N ATOM 92 CA ASN A 179 -7.735 -1.994 -1.066 1.00 0.00 C ATOM 93 C ASN A 179 -6.945 -2.733 0.086 1.00 0.00 C ATOM 94 O ASN A 179 -5.733 -2.479 0.147 1.00 0.00 O ATOM 95 CB ASN A 179 -6.992 -1.854 -2.426 1.00 0.00 C ATOM 96 CG ASN A 179 -6.832 -3.178 -3.186 1.00 0.00 C ATOM 97 OD1 ASN A 179 -7.735 -3.609 -3.901 1.00 0.00 O ATOM 98 ND2 ASN A 179 -5.695 -3.843 -3.052 1.00 0.00 N ATOM 0 H ASN A 179 -7.389 -0.390 0.246 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.602 -2.576 -1.379 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.535 -1.149 -3.055 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -6.005 -1.427 -2.248 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -5.559 -4.725 -3.545 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -4.955 -3.473 -2.455 1.00 0.00 H new ATOM 105 N PRO A 180 -7.495 -3.605 1.020 1.00 0.00 N ATOM 106 CA PRO A 180 -6.697 -4.272 2.101 1.00 0.00 C ATOM 107 C PRO A 180 -5.321 -4.947 1.838 1.00 0.00 C ATOM 108 O PRO A 180 -4.565 -5.087 2.805 1.00 0.00 O ATOM 109 CB PRO A 180 -7.685 -5.283 2.696 1.00 0.00 C ATOM 110 CG PRO A 180 -9.050 -4.621 2.545 1.00 0.00 C ATOM 111 CD PRO A 180 -8.944 -3.882 1.216 1.00 0.00 C ATOM 0 HA PRO A 180 -6.332 -3.460 2.730 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.645 -6.235 2.166 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.458 -5.490 3.742 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.854 -5.357 2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -9.258 -3.938 3.368 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.340 -4.486 0.400 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -9.520 -2.957 1.236 1.00 0.00 H new ATOM 119 N THR A 181 -5.012 -5.352 0.585 1.00 0.00 N ATOM 120 CA THR A 181 -3.725 -6.018 0.209 1.00 0.00 C ATOM 121 C THR A 181 -2.535 -5.001 0.087 1.00 0.00 C ATOM 122 O THR A 181 -1.572 -5.169 0.845 1.00 0.00 O ATOM 123 CB THR A 181 -3.986 -6.944 -1.028 1.00 0.00 C ATOM 124 OG1 THR A 181 -2.938 -8.037 -1.304 1.00 0.00 O ATOM 125 CG2 THR A 181 -4.085 -6.124 -2.183 1.00 0.00 C ATOM 0 H THR A 181 -5.646 -5.229 -0.204 1.00 0.00 H new ATOM 0 HA THR A 181 -3.376 -6.670 1.010 1.00 0.00 H new ATOM 0 HB THR A 181 -4.902 -7.484 -0.788 1.00 0.00 H new ATOM 0 HG1 THR A 181 -3.203 -8.552 -2.094 1.00 0.00 H new ATOM 0 HG21 THR A 181 -4.267 -6.748 -3.058 1.00 0.00 H new ATOM 0 HG22 THR A 181 -4.909 -5.421 -2.061 1.00 0.00 H new ATOM 0 HG23 THR A 181 -3.155 -5.572 -2.318 1.00 0.00 H new ATOM 133 N CYS A 182 -2.601 -3.989 -0.818 1.00 0.00 N ATOM 134 CA CYS A 182 -1.515 -2.982 -1.003 1.00 0.00 C ATOM 135 C CYS A 182 -1.118 -2.019 0.156 1.00 0.00 C ATOM 136 O CYS A 182 -0.054 -1.398 0.052 1.00 0.00 O ATOM 137 CB CYS A 182 -1.808 -2.188 -2.290 1.00 0.00 C ATOM 138 SG CYS A 182 -3.382 -1.286 -2.286 1.00 0.00 S ATOM 0 H CYS A 182 -3.400 -3.846 -1.436 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.619 -3.602 -1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -0.998 -1.477 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -1.802 -2.877 -3.134 1.00 0.00 H new ATOM 143 N TRP A 183 -1.931 -1.910 1.226 1.00 0.00 N ATOM 144 CA TRP A 183 -1.693 -0.974 2.368 1.00 0.00 C ATOM 145 C TRP A 183 -0.524 -1.306 3.344 1.00 0.00 C ATOM 146 O TRP A 183 0.216 -0.377 3.688 1.00 0.00 O ATOM 147 CB TRP A 183 -3.033 -0.664 3.105 1.00 0.00 C ATOM 148 CG TRP A 183 -3.104 0.766 3.663 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.582 1.851 2.907 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.644 1.317 4.852 1.00 0.00 C ATOM 151 NE1 TRP A 183 -3.422 3.069 3.575 1.00 0.00 N ATOM 152 CE2 TRP A 183 -2.844 2.713 4.781 1.00 0.00 C ATOM 153 CE3 TRP A 183 -2.032 0.742 5.982 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -2.439 3.544 5.829 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -1.645 1.583 7.014 1.00 0.00 C ATOM 156 CH2 TRP A 183 -1.845 2.960 6.938 1.00 0.00 C ATOM 0 H TRP A 183 -2.779 -2.467 1.333 1.00 0.00 H new ATOM 0 HA TRP A 183 -1.314 -0.068 1.894 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.863 -0.819 2.416 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -3.162 -1.373 3.923 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -4.021 1.755 1.925 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.673 4.002 3.249 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.869 -0.324 6.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -2.585 4.613 5.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.180 1.163 7.893 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -1.531 3.586 7.760 1.00 0.00 H new ATOM 167 N ALA A 184 -0.376 -2.577 3.779 1.00 0.00 N ATOM 168 CA ALA A 184 0.682 -3.011 4.735 1.00 0.00 C ATOM 169 C ALA A 184 2.171 -2.985 4.291 1.00 0.00 C ATOM 170 O ALA A 184 3.009 -2.715 5.157 1.00 0.00 O ATOM 171 CB ALA A 184 0.300 -4.396 5.274 1.00 0.00 C ATOM 0 H ALA A 184 -0.986 -3.338 3.479 1.00 0.00 H new ATOM 0 HA ALA A 184 0.683 -2.228 5.493 1.00 0.00 H new ATOM 0 HB1 ALA A 184 1.061 -4.735 5.977 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -0.663 -4.336 5.782 1.00 0.00 H new ATOM 0 HB3 ALA A 184 0.230 -5.102 4.446 1.00 0.00 H new ATOM 177 N ILE A 185 2.500 -3.268 3.005 1.00 0.00 N ATOM 178 CA ILE A 185 3.900 -3.290 2.472 1.00 0.00 C ATOM 179 C ILE A 185 3.866 -2.695 1.027 1.00 0.00 C ATOM 180 O ILE A 185 3.708 -3.450 0.060 1.00 0.00 O ATOM 181 CB ILE A 185 4.654 -4.684 2.675 1.00 0.00 C ATOM 182 CG1 ILE A 185 6.224 -4.663 2.488 1.00 0.00 C ATOM 183 CG2 ILE A 185 4.054 -5.900 1.896 1.00 0.00 C ATOM 184 CD1 ILE A 185 7.081 -3.969 3.571 1.00 0.00 C ATOM 0 H ILE A 185 1.800 -3.490 2.297 1.00 0.00 H new ATOM 0 HA ILE A 185 4.551 -2.649 3.066 1.00 0.00 H new ATOM 0 HB ILE A 185 4.458 -4.838 3.736 1.00 0.00 H new ATOM 0 HG12 ILE A 185 6.563 -5.696 2.407 1.00 0.00 H new ATOM 0 HG13 ILE A 185 6.439 -4.181 1.534 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.643 -6.793 2.106 1.00 0.00 H new ATOM 0 HG22 ILE A 185 3.023 -6.062 2.212 1.00 0.00 H new ATOM 0 HG23 ILE A 185 4.077 -5.694 0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 185 8.135 -4.038 3.301 1.00 0.00 H new ATOM 0 HD12 ILE A 185 6.794 -2.920 3.646 1.00 0.00 H new ATOM 0 HD13 ILE A 185 6.920 -4.458 4.531 1.00 0.00 H new ATOM 196 N CYS A 186 4.011 -1.358 0.932 1.00 0.00 N ATOM 197 CA CYS A 186 4.040 -0.615 -0.350 1.00 0.00 C ATOM 198 C CYS A 186 5.527 -0.418 -0.740 1.00 0.00 C ATOM 199 O CYS A 186 6.211 0.480 -0.228 1.00 0.00 O ATOM 200 CB CYS A 186 3.253 0.701 -0.220 1.00 0.00 C ATOM 201 SG CYS A 186 3.979 1.791 1.023 1.00 0.00 S ATOM 0 H CYS A 186 4.112 -0.756 1.749 1.00 0.00 H new ATOM 0 HA CYS A 186 3.548 -1.167 -1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 186 3.233 1.210 -1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 186 2.219 0.482 0.047 1.00 0.00 H new ATOM 206 N LYS A 187 6.012 -1.321 -1.618 1.00 0.00 N ATOM 207 CA LYS A 187 7.415 -1.332 -2.123 1.00 0.00 C ATOM 208 C LYS A 187 7.528 -0.474 -3.394 1.00 0.00 C ATOM 209 O LYS A 187 6.793 -0.742 -4.370 1.00 0.00 O ATOM 210 CB LYS A 187 8.017 -2.764 -2.247 1.00 0.00 C ATOM 211 CG LYS A 187 7.412 -3.810 -3.233 1.00 0.00 C ATOM 212 CD LYS A 187 8.133 -5.175 -3.225 1.00 0.00 C ATOM 213 CE LYS A 187 7.525 -6.195 -4.200 1.00 0.00 C ATOM 214 NZ LYS A 187 8.264 -7.466 -4.135 1.00 0.00 N ATOM 215 OXT LYS A 187 8.354 0.464 -3.418 1.00 0.00 O ATOM 0 H LYS A 187 5.441 -2.073 -2.004 1.00 0.00 H new ATOM 0 HA LYS A 187 8.052 -0.864 -1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 187 9.068 -2.646 -2.513 1.00 0.00 H new ATOM 0 HB3 LYS A 187 7.988 -3.209 -1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 187 6.362 -3.964 -2.983 1.00 0.00 H new ATOM 0 HG3 LYS A 187 7.442 -3.401 -4.243 1.00 0.00 H new ATOM 0 HD2 LYS A 187 9.183 -5.024 -3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 187 8.104 -5.587 -2.216 1.00 0.00 H new ATOM 0 HE2 LYS A 187 6.476 -6.363 -3.954 1.00 0.00 H new ATOM 0 HE3 LYS A 187 7.555 -5.800 -5.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 7.843 -8.147 -4.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 9.259 -7.303 -4.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 8.213 -7.848 -3.169 1.00 0.00 H new TER 229 LYS A 187