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= -0.0318 X(o=-0.032,f=-0.02) USER MOD Single : A 179 ASN : amide:sc=0.000311 X(o=0.00031,f=-0.18) 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 9.146 3.593 -2.550 1.00 0.00 N ATOM 2 CA PRO A 172 7.951 3.942 -3.343 1.00 0.00 C ATOM 3 C PRO A 172 6.707 3.186 -2.836 1.00 0.00 C ATOM 4 O PRO A 172 6.757 1.958 -2.694 1.00 0.00 O ATOM 5 CB PRO A 172 8.341 3.567 -4.779 1.00 0.00 C ATOM 6 CG PRO A 172 9.842 3.840 -4.825 1.00 0.00 C ATOM 7 CD PRO A 172 10.317 3.429 -3.434 1.00 0.00 C ATOM 0 HA PRO A 172 7.673 4.993 -3.268 1.00 0.00 H new ATOM 0 HB2 PRO A 172 8.116 2.523 -4.996 1.00 0.00 H new ATOM 0 HB3 PRO A 172 7.801 4.168 -5.511 1.00 0.00 H new ATOM 0 HG2 PRO A 172 10.333 3.259 -5.606 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.054 4.890 -5.028 1.00 0.00 H new ATOM 0 HD2 PRO A 172 10.670 2.398 -3.429 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.148 4.052 -3.104 1.00 0.00 H new ATOM 16 N CYS A 173 5.616 3.936 -2.579 1.00 0.00 N ATOM 17 CA CYS A 173 4.321 3.395 -2.091 1.00 0.00 C ATOM 18 C CYS A 173 3.185 4.069 -2.893 1.00 0.00 C ATOM 19 O CYS A 173 3.102 5.303 -2.948 1.00 0.00 O ATOM 20 CB CYS A 173 4.157 3.667 -0.586 1.00 0.00 C ATOM 21 SG CYS A 173 5.220 2.534 0.322 1.00 0.00 S ATOM 0 H CYS A 173 5.605 4.948 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 173 4.288 2.315 -2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 173 4.422 4.699 -0.357 1.00 0.00 H new ATOM 0 HB3 CYS A 173 3.117 3.531 -0.288 1.00 0.00 H new ATOM 26 N SER A 174 2.323 3.223 -3.495 1.00 0.00 N ATOM 27 CA SER A 174 1.146 3.630 -4.297 1.00 0.00 C ATOM 28 C SER A 174 -0.008 4.209 -3.421 1.00 0.00 C ATOM 29 O SER A 174 -0.137 3.861 -2.242 1.00 0.00 O ATOM 30 CB SER A 174 0.712 2.374 -5.087 1.00 0.00 C ATOM 31 OG SER A 174 -0.380 2.697 -5.936 1.00 0.00 O ATOM 0 H SER A 174 2.428 2.210 -3.436 1.00 0.00 H new ATOM 0 HA SER A 174 1.403 4.446 -4.972 1.00 0.00 H new ATOM 0 HB2 SER A 174 1.547 1.998 -5.679 1.00 0.00 H new ATOM 0 HB3 SER A 174 0.427 1.579 -4.398 1.00 0.00 H new ATOM 0 HG SER A 174 -0.652 1.900 -6.437 1.00 0.00 H new ATOM 37 N ILE A 175 -0.818 5.097 -4.037 1.00 0.00 N ATOM 38 CA ILE A 175 -1.998 5.786 -3.416 1.00 0.00 C ATOM 39 C ILE A 175 -3.194 4.786 -3.175 1.00 0.00 C ATOM 40 O ILE A 175 -4.211 4.782 -3.879 1.00 0.00 O ATOM 41 CB ILE A 175 -2.398 7.141 -4.176 1.00 0.00 C ATOM 42 CG1 ILE A 175 -2.593 7.171 -5.747 1.00 0.00 C ATOM 43 CG2 ILE A 175 -1.478 8.336 -3.767 1.00 0.00 C ATOM 44 CD1 ILE A 175 -3.753 6.384 -6.376 1.00 0.00 C ATOM 0 H ILE A 175 -0.675 5.371 -5.009 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.699 6.122 -2.423 1.00 0.00 H new ATOM 0 HB ILE A 175 -3.421 7.228 -3.809 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -2.706 8.214 -6.043 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -1.669 6.810 -6.199 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -1.785 9.232 -4.306 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -1.563 8.510 -2.694 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -0.443 8.100 -4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -3.737 6.515 -7.458 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -3.646 5.326 -6.137 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -4.699 6.752 -5.979 1.00 0.00 H new ATOM 56 N CYS A 176 -3.024 3.941 -2.133 1.00 0.00 N ATOM 57 CA CYS A 176 -3.990 2.908 -1.704 1.00 0.00 C ATOM 58 C CYS A 176 -4.922 3.527 -0.634 1.00 0.00 C ATOM 59 O CYS A 176 -4.580 3.640 0.551 1.00 0.00 O ATOM 60 CB CYS A 176 -3.221 1.665 -1.218 1.00 0.00 C ATOM 61 SG CYS A 176 -2.588 0.791 -2.667 1.00 0.00 S ATOM 0 H CYS A 176 -2.186 3.961 -1.552 1.00 0.00 H new ATOM 0 HA CYS A 176 -4.622 2.573 -2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.401 1.958 -0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -3.876 1.015 -0.638 1.00 0.00 H new ATOM 66 N SER A 177 -6.095 3.961 -1.123 1.00 0.00 N ATOM 67 CA SER A 177 -7.177 4.566 -0.295 1.00 0.00 C ATOM 68 C SER A 177 -8.056 3.511 0.450 1.00 0.00 C ATOM 69 O SER A 177 -8.125 3.593 1.681 1.00 0.00 O ATOM 70 CB SER A 177 -7.943 5.600 -1.144 1.00 0.00 C ATOM 71 OG SER A 177 -8.925 6.242 -0.345 1.00 0.00 O ATOM 0 H SER A 177 -6.331 3.906 -2.114 1.00 0.00 H new ATOM 0 HA SER A 177 -6.735 5.110 0.539 1.00 0.00 H new ATOM 0 HB2 SER A 177 -7.250 6.338 -1.548 1.00 0.00 H new ATOM 0 HB3 SER A 177 -8.416 5.108 -1.994 1.00 0.00 H new ATOM 0 HG SER A 177 -9.409 6.900 -0.887 1.00 0.00 H new ATOM 77 N ASN A 178 -8.710 2.553 -0.263 1.00 0.00 N ATOM 78 CA ASN A 178 -9.541 1.460 0.330 1.00 0.00 C ATOM 79 C ASN A 178 -9.352 0.176 -0.539 1.00 0.00 C ATOM 80 O ASN A 178 -10.156 -0.106 -1.438 1.00 0.00 O ATOM 81 CB ASN A 178 -11.021 1.872 0.602 1.00 0.00 C ATOM 82 CG ASN A 178 -11.888 2.269 -0.611 1.00 0.00 C ATOM 83 OD1 ASN A 178 -11.859 3.413 -1.059 1.00 0.00 O ATOM 84 ND2 ASN A 178 -12.666 1.346 -1.156 1.00 0.00 N ATOM 0 H ASN A 178 -8.676 2.515 -1.282 1.00 0.00 H new ATOM 0 HA ASN A 178 -9.189 1.236 1.337 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -11.513 1.042 1.109 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -11.013 2.711 1.298 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -13.251 1.581 -1.958 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -12.680 0.400 -0.774 1.00 0.00 H new ATOM 91 N ASN A 179 -8.237 -0.562 -0.292 1.00 0.00 N ATOM 92 CA ASN A 179 -7.872 -1.821 -0.996 1.00 0.00 C ATOM 93 C ASN A 179 -7.019 -2.613 0.072 1.00 0.00 C ATOM 94 O ASN A 179 -5.820 -2.299 0.122 1.00 0.00 O ATOM 95 CB ASN A 179 -7.178 -1.574 -2.369 1.00 0.00 C ATOM 96 CG ASN A 179 -7.022 -2.840 -3.233 1.00 0.00 C ATOM 97 OD1 ASN A 179 -7.988 -3.555 -3.500 1.00 0.00 O ATOM 98 ND2 ASN A 179 -5.822 -3.128 -3.708 1.00 0.00 N ATOM 0 H ASN A 179 -7.554 -0.293 0.416 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.735 -2.408 -1.309 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.753 -0.835 -2.927 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -6.192 -1.144 -2.193 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -5.691 -3.948 -4.301 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -5.027 -2.530 -3.482 1.00 0.00 H new ATOM 105 N PRO A 180 -7.500 -3.591 0.938 1.00 0.00 N ATOM 106 CA PRO A 180 -6.627 -4.274 1.939 1.00 0.00 C ATOM 107 C PRO A 180 -5.686 -5.370 1.337 1.00 0.00 C ATOM 108 O PRO A 180 -5.940 -6.578 1.424 1.00 0.00 O ATOM 109 CB PRO A 180 -7.623 -4.751 3.010 1.00 0.00 C ATOM 110 CG PRO A 180 -8.941 -4.974 2.275 1.00 0.00 C ATOM 111 CD PRO A 180 -8.934 -3.880 1.214 1.00 0.00 C ATOM 0 HA PRO A 180 -5.874 -3.613 2.368 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.278 -5.670 3.484 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.735 -4.008 3.799 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -8.991 -5.967 1.829 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -9.796 -4.881 2.944 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.448 -4.209 0.310 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -9.451 -2.988 1.568 1.00 0.00 H new ATOM 119 N THR A 181 -4.597 -4.884 0.701 1.00 0.00 N ATOM 120 CA THR A 181 -3.504 -5.708 0.078 1.00 0.00 C ATOM 121 C THR A 181 -2.205 -4.841 -0.029 1.00 0.00 C ATOM 122 O THR A 181 -1.252 -5.134 0.703 1.00 0.00 O ATOM 123 CB THR A 181 -3.847 -6.609 -1.162 1.00 0.00 C ATOM 124 OG1 THR A 181 -4.337 -5.918 -2.448 1.00 0.00 O ATOM 125 CG2 THR A 181 -4.841 -7.544 -0.768 1.00 0.00 C ATOM 0 H THR A 181 -4.437 -3.882 0.597 1.00 0.00 H new ATOM 0 HA THR A 181 -3.324 -6.531 0.769 1.00 0.00 H new ATOM 0 HB THR A 181 -2.888 -7.046 -1.440 1.00 0.00 H new ATOM 0 HG1 THR A 181 -4.511 -6.593 -3.136 1.00 0.00 H new ATOM 0 HG21 THR A 181 -5.096 -8.182 -1.614 1.00 0.00 H new ATOM 0 HG22 THR A 181 -4.460 -8.158 0.048 1.00 0.00 H new ATOM 0 HG23 THR A 181 -5.731 -7.010 -0.435 1.00 0.00 H new ATOM 133 N CYS A 182 -2.175 -3.802 -0.905 1.00 0.00 N ATOM 134 CA CYS A 182 -1.017 -2.872 -1.056 1.00 0.00 C ATOM 135 C CYS A 182 -0.648 -1.922 0.120 1.00 0.00 C ATOM 136 O CYS A 182 0.477 -1.409 0.115 1.00 0.00 O ATOM 137 CB CYS A 182 -1.209 -2.053 -2.349 1.00 0.00 C ATOM 138 SG CYS A 182 -2.805 -1.193 -2.453 1.00 0.00 S ATOM 0 H CYS A 182 -2.952 -3.583 -1.528 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.159 -3.543 -1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -0.407 -1.318 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -1.111 -2.719 -3.206 1.00 0.00 H new ATOM 143 N TRP A 183 -1.561 -1.699 1.086 1.00 0.00 N ATOM 144 CA TRP A 183 -1.354 -0.780 2.246 1.00 0.00 C ATOM 145 C TRP A 183 -0.343 -1.220 3.350 1.00 0.00 C ATOM 146 O TRP A 183 0.437 -0.364 3.781 1.00 0.00 O ATOM 147 CB TRP A 183 -2.740 -0.359 2.827 1.00 0.00 C ATOM 148 CG TRP A 183 -2.776 1.037 3.466 1.00 0.00 C ATOM 149 CD1 TRP A 183 -2.918 2.211 2.706 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.715 1.457 4.787 1.00 0.00 C ATOM 151 NE1 TRP A 183 -2.942 3.357 3.503 1.00 0.00 N ATOM 152 CE2 TRP A 183 -2.816 2.866 4.792 1.00 0.00 C ATOM 153 CE3 TRP A 183 -2.582 0.747 5.995 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -2.785 3.578 5.995 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -2.554 1.472 7.177 1.00 0.00 C ATOM 156 CH2 TRP A 183 -2.653 2.863 7.176 1.00 0.00 C ATOM 0 H TRP A 183 -2.475 -2.152 1.092 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.834 0.082 1.829 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.479 -0.396 2.027 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -3.042 -1.093 3.574 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -2.999 2.225 1.629 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.031 4.329 3.206 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -2.504 -0.330 6.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -2.862 4.655 6.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -2.454 0.949 8.117 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -2.626 3.395 8.115 1.00 0.00 H new ATOM 167 N ALA A 184 -0.370 -2.497 3.795 1.00 0.00 N ATOM 168 CA ALA A 184 0.515 -3.021 4.872 1.00 0.00 C ATOM 169 C ALA A 184 2.034 -3.189 4.604 1.00 0.00 C ATOM 170 O ALA A 184 2.794 -3.000 5.559 1.00 0.00 O ATOM 171 CB ALA A 184 -0.093 -4.333 5.389 1.00 0.00 C ATOM 0 H ALA A 184 -1.007 -3.199 3.419 1.00 0.00 H new ATOM 0 HA ALA A 184 0.530 -2.217 5.608 1.00 0.00 H new ATOM 0 HB1 ALA A 184 0.537 -4.739 6.180 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -1.091 -4.141 5.782 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -0.157 -5.051 4.572 1.00 0.00 H new ATOM 177 N ILE A 185 2.474 -3.550 3.372 1.00 0.00 N ATOM 178 CA ILE A 185 3.910 -3.768 3.015 1.00 0.00 C ATOM 179 C ILE A 185 4.078 -3.298 1.539 1.00 0.00 C ATOM 180 O ILE A 185 3.815 -4.074 0.613 1.00 0.00 O ATOM 181 CB ILE A 185 4.464 -5.224 3.340 1.00 0.00 C ATOM 182 CG1 ILE A 185 6.032 -5.367 3.432 1.00 0.00 C ATOM 183 CG2 ILE A 185 3.773 -6.450 2.651 1.00 0.00 C ATOM 184 CD1 ILE A 185 6.955 -5.215 2.192 1.00 0.00 C ATOM 0 H ILE A 185 1.840 -3.701 2.587 1.00 0.00 H new ATOM 0 HA ILE A 185 4.554 -3.170 3.660 1.00 0.00 H new ATOM 0 HB ILE A 185 4.105 -5.297 4.366 1.00 0.00 H new ATOM 0 HG12 ILE A 185 6.370 -4.634 4.165 1.00 0.00 H new ATOM 0 HG13 ILE A 185 6.232 -6.353 3.851 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.261 -7.370 2.971 1.00 0.00 H new ATOM 0 HG22 ILE A 185 2.721 -6.480 2.933 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.856 -6.353 1.568 1.00 0.00 H new ATOM 0 HD11 ILE A 185 7.994 -5.353 2.492 1.00 0.00 H new ATOM 0 HD12 ILE A 185 6.690 -5.965 1.447 1.00 0.00 H new ATOM 0 HD13 ILE A 185 6.830 -4.220 1.765 1.00 0.00 H new ATOM 196 N CYS A 186 4.497 -2.030 1.372 1.00 0.00 N ATOM 197 CA CYS A 186 4.742 -1.398 0.055 1.00 0.00 C ATOM 198 C CYS A 186 6.233 -1.000 0.004 1.00 0.00 C ATOM 199 O CYS A 186 6.676 -0.164 0.803 1.00 0.00 O ATOM 200 CB CYS A 186 3.799 -0.199 -0.125 1.00 0.00 C ATOM 201 SG CYS A 186 4.078 1.090 1.109 1.00 0.00 S ATOM 0 H CYS A 186 4.678 -1.404 2.157 1.00 0.00 H new ATOM 0 HA CYS A 186 4.534 -2.080 -0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 186 3.936 0.221 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 186 2.766 -0.541 -0.062 1.00 0.00 H new ATOM 206 N LYS A 187 6.981 -1.628 -0.924 1.00 0.00 N ATOM 207 CA LYS A 187 8.438 -1.383 -1.129 1.00 0.00 C ATOM 208 C LYS A 187 8.570 -0.366 -2.274 1.00 0.00 C ATOM 209 O LYS A 187 8.093 -0.634 -3.401 1.00 0.00 O ATOM 210 CB LYS A 187 9.230 -2.685 -1.448 1.00 0.00 C ATOM 211 CG LYS A 187 9.489 -3.641 -0.254 1.00 0.00 C ATOM 212 CD LYS A 187 10.252 -4.930 -0.632 1.00 0.00 C ATOM 213 CE LYS A 187 10.503 -5.866 0.560 1.00 0.00 C ATOM 214 NZ LYS A 187 11.231 -7.068 0.125 1.00 0.00 N ATOM 215 OXT LYS A 187 9.159 0.710 -2.042 1.00 0.00 O ATOM 0 H LYS A 187 6.597 -2.326 -1.561 1.00 0.00 H new ATOM 0 HA LYS A 187 8.872 -0.998 -0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 187 8.688 -3.236 -2.216 1.00 0.00 H new ATOM 0 HB3 LYS A 187 10.192 -2.404 -1.877 1.00 0.00 H new ATOM 0 HG2 LYS A 187 10.055 -3.107 0.509 1.00 0.00 H new ATOM 0 HG3 LYS A 187 8.533 -3.915 0.192 1.00 0.00 H new ATOM 0 HD2 LYS A 187 9.686 -5.468 -1.393 1.00 0.00 H new ATOM 0 HD3 LYS A 187 11.209 -4.659 -1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 187 11.076 -5.344 1.326 1.00 0.00 H new ATOM 0 HE3 LYS A 187 9.553 -6.152 1.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 11.393 -7.691 0.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 10.670 -7.574 -0.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 12.145 -6.791 -0.285 1.00 0.00 H new TER 229 LYS A 187