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= -0.23 X(o=-0.23,f=-0.59) 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 9.284 4.326 -4.165 1.00 0.00 N ATOM 2 CA PRO A 172 8.015 5.074 -4.266 1.00 0.00 C ATOM 3 C PRO A 172 6.824 4.221 -3.787 1.00 0.00 C ATOM 4 O PRO A 172 6.674 3.081 -4.240 1.00 0.00 O ATOM 5 CB PRO A 172 7.929 5.449 -5.752 1.00 0.00 C ATOM 6 CG PRO A 172 9.386 5.644 -6.157 1.00 0.00 C ATOM 7 CD PRO A 172 10.122 4.575 -5.354 1.00 0.00 C ATOM 0 HA PRO A 172 7.982 5.957 -3.628 1.00 0.00 H new ATOM 0 HB2 PRO A 172 7.452 4.663 -6.337 1.00 0.00 H new ATOM 0 HB3 PRO A 172 7.346 6.357 -5.903 1.00 0.00 H new ATOM 0 HG2 PRO A 172 9.527 5.509 -7.229 1.00 0.00 H new ATOM 0 HG3 PRO A 172 9.740 6.645 -5.913 1.00 0.00 H new ATOM 0 HD2 PRO A 172 10.252 3.665 -5.940 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.117 4.915 -5.068 1.00 0.00 H new ATOM 16 N CYS A 173 6.003 4.796 -2.886 1.00 0.00 N ATOM 17 CA CYS A 173 4.806 4.136 -2.320 1.00 0.00 C ATOM 18 C CYS A 173 3.566 4.572 -3.132 1.00 0.00 C ATOM 19 O CYS A 173 3.321 5.770 -3.317 1.00 0.00 O ATOM 20 CB CYS A 173 4.666 4.544 -0.845 1.00 0.00 C ATOM 21 SG CYS A 173 3.201 3.793 -0.094 1.00 0.00 S ATOM 0 H CYS A 173 6.152 5.739 -2.527 1.00 0.00 H new ATOM 0 HA CYS A 173 4.898 3.051 -2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 173 5.556 4.240 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 173 4.600 5.629 -0.770 1.00 0.00 H new ATOM 26 N SER A 174 2.800 3.558 -3.577 1.00 0.00 N ATOM 27 CA SER A 174 1.541 3.709 -4.343 1.00 0.00 C ATOM 28 C SER A 174 0.366 4.229 -3.465 1.00 0.00 C ATOM 29 O SER A 174 0.285 3.908 -2.273 1.00 0.00 O ATOM 30 CB SER A 174 1.216 2.336 -4.965 1.00 0.00 C ATOM 31 OG SER A 174 0.956 1.367 -3.957 1.00 0.00 O ATOM 0 H SER A 174 3.044 2.582 -3.410 1.00 0.00 H new ATOM 0 HA SER A 174 1.674 4.463 -5.119 1.00 0.00 H new ATOM 0 HB2 SER A 174 0.349 2.426 -5.620 1.00 0.00 H new ATOM 0 HB3 SER A 174 2.051 2.007 -5.584 1.00 0.00 H new ATOM 0 HG SER A 174 0.751 0.505 -4.377 1.00 0.00 H new ATOM 37 N ILE A 175 -0.532 5.024 -4.091 1.00 0.00 N ATOM 38 CA ILE A 175 -1.743 5.647 -3.452 1.00 0.00 C ATOM 39 C ILE A 175 -2.773 4.470 -3.212 1.00 0.00 C ATOM 40 O ILE A 175 -3.618 4.180 -4.066 1.00 0.00 O ATOM 41 CB ILE A 175 -2.338 6.917 -4.230 1.00 0.00 C ATOM 42 CG1 ILE A 175 -1.346 8.077 -4.666 1.00 0.00 C ATOM 43 CG2 ILE A 175 -3.512 7.596 -3.439 1.00 0.00 C ATOM 44 CD1 ILE A 175 -0.482 7.836 -5.917 1.00 0.00 C ATOM 0 H ILE A 175 -0.444 5.264 -5.079 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.471 6.106 -2.501 1.00 0.00 H new ATOM 0 HB ILE A 175 -2.659 6.436 -5.154 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -1.935 8.979 -4.832 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -0.678 8.281 -3.829 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -3.884 8.451 -4.003 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -4.318 6.877 -3.296 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -3.150 7.932 -2.468 1.00 0.00 H new ATOM 0 HD11 ILE A 175 0.147 8.708 -6.098 1.00 0.00 H new ATOM 0 HD12 ILE A 175 0.148 6.960 -5.761 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -1.128 7.669 -6.779 1.00 0.00 H new ATOM 56 N CYS A 176 -2.625 3.841 -2.035 1.00 0.00 N ATOM 57 CA CYS A 176 -3.458 2.698 -1.575 1.00 0.00 C ATOM 58 C CYS A 176 -4.681 3.248 -0.781 1.00 0.00 C ATOM 59 O CYS A 176 -4.672 3.367 0.454 1.00 0.00 O ATOM 60 CB CYS A 176 -2.535 1.781 -0.755 1.00 0.00 C ATOM 61 SG CYS A 176 -3.333 0.219 -0.346 1.00 0.00 S ATOM 0 H CYS A 176 -1.912 4.111 -1.358 1.00 0.00 H new ATOM 0 HA CYS A 176 -3.877 2.112 -2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.623 1.586 -1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -2.240 2.289 0.163 1.00 0.00 H new ATOM 66 N SER A 177 -5.719 3.611 -1.559 1.00 0.00 N ATOM 67 CA SER A 177 -6.985 4.201 -1.044 1.00 0.00 C ATOM 68 C SER A 177 -8.000 3.152 -0.498 1.00 0.00 C ATOM 69 O SER A 177 -8.297 3.218 0.700 1.00 0.00 O ATOM 70 CB SER A 177 -7.528 5.212 -2.077 1.00 0.00 C ATOM 71 OG SER A 177 -7.901 4.533 -3.268 1.00 0.00 O ATOM 0 H SER A 177 -5.709 3.505 -2.573 1.00 0.00 H new ATOM 0 HA SER A 177 -6.777 4.767 -0.136 1.00 0.00 H new ATOM 0 HB2 SER A 177 -8.388 5.740 -1.665 1.00 0.00 H new ATOM 0 HB3 SER A 177 -6.769 5.962 -2.298 1.00 0.00 H new ATOM 0 HG SER A 177 -8.246 5.179 -3.919 1.00 0.00 H new ATOM 77 N ASN A 178 -8.523 2.218 -1.337 1.00 0.00 N ATOM 78 CA ASN A 178 -9.481 1.149 -0.923 1.00 0.00 C ATOM 79 C ASN A 178 -9.070 -0.162 -1.668 1.00 0.00 C ATOM 80 O ASN A 178 -9.611 -0.492 -2.734 1.00 0.00 O ATOM 81 CB ASN A 178 -10.947 1.616 -1.172 1.00 0.00 C ATOM 82 CG ASN A 178 -12.021 0.718 -0.536 1.00 0.00 C ATOM 83 OD1 ASN A 178 -12.381 0.890 0.627 1.00 0.00 O ATOM 84 ND2 ASN A 178 -12.550 -0.247 -1.274 1.00 0.00 N ATOM 0 H ASN A 178 -8.291 2.183 -2.330 1.00 0.00 H new ATOM 0 HA ASN A 178 -9.438 0.943 0.146 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -11.063 2.628 -0.785 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -11.122 1.664 -2.247 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -13.265 -0.858 -0.879 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -12.242 -0.379 -2.238 1.00 0.00 H new ATOM 91 N ASN A 179 -8.065 -0.872 -1.098 1.00 0.00 N ATOM 92 CA ASN A 179 -7.530 -2.157 -1.616 1.00 0.00 C ATOM 93 C ASN A 179 -6.855 -2.802 -0.343 1.00 0.00 C ATOM 94 O ASN A 179 -5.695 -2.433 -0.106 1.00 0.00 O ATOM 95 CB ASN A 179 -6.584 -2.063 -2.850 1.00 0.00 C ATOM 96 CG ASN A 179 -7.295 -1.682 -4.157 1.00 0.00 C ATOM 97 OD1 ASN A 179 -7.483 -0.502 -4.449 1.00 0.00 O ATOM 98 ND2 ASN A 179 -7.703 -2.652 -4.962 1.00 0.00 N ATOM 0 H ASN A 179 -7.594 -0.561 -0.248 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.326 -2.767 -2.044 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -5.807 -1.327 -2.644 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -6.086 -3.023 -2.986 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -8.179 -2.424 -5.835 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -7.541 -3.627 -4.709 1.00 0.00 H new ATOM 105 N PRO A 180 -7.456 -3.710 0.523 1.00 0.00 N ATOM 106 CA PRO A 180 -6.759 -4.291 1.719 1.00 0.00 C ATOM 107 C PRO A 180 -5.332 -4.908 1.625 1.00 0.00 C ATOM 108 O PRO A 180 -4.662 -4.953 2.662 1.00 0.00 O ATOM 109 CB PRO A 180 -7.763 -5.320 2.256 1.00 0.00 C ATOM 110 CG PRO A 180 -9.128 -4.747 1.897 1.00 0.00 C ATOM 111 CD PRO A 180 -8.894 -4.090 0.541 1.00 0.00 C ATOM 0 HA PRO A 180 -6.506 -3.441 2.353 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.611 -6.298 1.800 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.659 -5.451 3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.888 -5.526 1.839 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -9.468 -4.025 2.639 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.128 -4.776 -0.273 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -9.532 -3.215 0.414 1.00 0.00 H new ATOM 119 N THR A 181 -4.893 -5.367 0.432 1.00 0.00 N ATOM 120 CA THR A 181 -3.545 -5.992 0.211 1.00 0.00 C ATOM 121 C THR A 181 -2.385 -4.939 0.131 1.00 0.00 C ATOM 122 O THR A 181 -1.408 -5.134 0.862 1.00 0.00 O ATOM 123 CB THR A 181 -3.556 -7.003 -0.991 1.00 0.00 C ATOM 124 OG1 THR A 181 -4.341 -8.320 -0.806 1.00 0.00 O ATOM 125 CG2 THR A 181 -2.227 -7.398 -1.315 1.00 0.00 C ATOM 0 H THR A 181 -5.457 -5.320 -0.416 1.00 0.00 H new ATOM 0 HA THR A 181 -3.326 -6.582 1.101 1.00 0.00 H new ATOM 0 HB THR A 181 -4.065 -6.430 -1.766 1.00 0.00 H new ATOM 0 HG1 THR A 181 -4.272 -8.859 -1.621 1.00 0.00 H new ATOM 0 HG21 THR A 181 -2.249 -8.099 -2.150 1.00 0.00 H new ATOM 0 HG22 THR A 181 -1.644 -6.520 -1.594 1.00 0.00 H new ATOM 0 HG23 THR A 181 -1.769 -7.878 -0.450 1.00 0.00 H new ATOM 133 N CYS A 182 -2.469 -3.874 -0.713 1.00 0.00 N ATOM 134 CA CYS A 182 -1.393 -2.847 -0.847 1.00 0.00 C ATOM 135 C CYS A 182 -0.964 -1.980 0.371 1.00 0.00 C ATOM 136 O CYS A 182 0.145 -1.435 0.319 1.00 0.00 O ATOM 137 CB CYS A 182 -1.718 -1.943 -2.049 1.00 0.00 C ATOM 138 SG CYS A 182 -3.288 -1.048 -1.903 1.00 0.00 S ATOM 0 H CYS A 182 -3.275 -3.702 -1.314 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.505 -3.466 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -0.911 -1.221 -2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -1.743 -2.553 -2.952 1.00 0.00 H new ATOM 143 N TRP A 183 -1.804 -1.853 1.418 1.00 0.00 N ATOM 144 CA TRP A 183 -1.526 -0.995 2.612 1.00 0.00 C ATOM 145 C TRP A 183 -0.427 -1.472 3.606 1.00 0.00 C ATOM 146 O TRP A 183 0.388 -0.632 4.007 1.00 0.00 O ATOM 147 CB TRP A 183 -2.857 -0.582 3.315 1.00 0.00 C ATOM 148 CG TRP A 183 -2.827 0.844 3.887 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.144 1.978 3.115 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.427 1.338 5.122 1.00 0.00 C ATOM 151 NE1 TRP A 183 -2.941 3.169 3.820 1.00 0.00 N ATOM 152 CE2 TRP A 183 -2.502 2.748 5.063 1.00 0.00 C ATOM 153 CE3 TRP A 183 -1.973 0.695 6.290 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -2.126 3.525 6.161 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -1.613 1.486 7.370 1.00 0.00 C ATOM 156 CH2 TRP A 183 -1.688 2.877 7.307 1.00 0.00 C ATOM 0 H TRP A 183 -2.699 -2.339 1.470 1.00 0.00 H new ATOM 0 HA TRP A 183 -1.047 -0.110 2.193 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.677 -0.662 2.601 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -3.067 -1.285 4.121 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -3.502 1.933 2.097 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.083 4.125 3.494 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.907 -0.382 6.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -2.175 4.603 6.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.267 1.015 8.279 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -1.399 3.462 8.168 1.00 0.00 H new ATOM 167 N ALA A 184 -0.414 -2.768 3.994 1.00 0.00 N ATOM 168 CA ALA A 184 0.590 -3.343 4.939 1.00 0.00 C ATOM 169 C ALA A 184 2.082 -3.429 4.504 1.00 0.00 C ATOM 170 O ALA A 184 2.935 -3.379 5.397 1.00 0.00 O ATOM 171 CB ALA A 184 0.085 -4.717 5.391 1.00 0.00 C ATOM 0 H ALA A 184 -1.097 -3.451 3.665 1.00 0.00 H new ATOM 0 HA ALA A 184 0.646 -2.606 5.740 1.00 0.00 H new ATOM 0 HB1 ALA A 184 0.802 -5.159 6.083 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -0.878 -4.605 5.889 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -0.029 -5.366 4.523 1.00 0.00 H new ATOM 177 N ILE A 185 2.382 -3.573 3.194 1.00 0.00 N ATOM 178 CA ILE A 185 3.770 -3.635 2.647 1.00 0.00 C ATOM 179 C ILE A 185 3.545 -2.822 1.330 1.00 0.00 C ATOM 180 O ILE A 185 2.985 -3.359 0.365 1.00 0.00 O ATOM 181 CB ILE A 185 4.391 -5.091 2.438 1.00 0.00 C ATOM 182 CG1 ILE A 185 4.338 -6.098 3.662 1.00 0.00 C ATOM 183 CG2 ILE A 185 5.876 -5.018 1.946 1.00 0.00 C ATOM 184 CD1 ILE A 185 3.004 -6.830 3.900 1.00 0.00 C ATOM 0 H ILE A 185 1.665 -3.651 2.473 1.00 0.00 H new ATOM 0 HA ILE A 185 4.532 -3.245 3.322 1.00 0.00 H new ATOM 0 HB ILE A 185 3.719 -5.504 1.686 1.00 0.00 H new ATOM 0 HG12 ILE A 185 5.116 -6.848 3.519 1.00 0.00 H new ATOM 0 HG13 ILE A 185 4.589 -5.546 4.568 1.00 0.00 H new ATOM 0 HG21 ILE A 185 6.266 -6.027 1.815 1.00 0.00 H new ATOM 0 HG22 ILE A 185 5.919 -4.486 0.996 1.00 0.00 H new ATOM 0 HG23 ILE A 185 6.479 -4.490 2.685 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.099 -7.487 4.764 1.00 0.00 H new ATOM 0 HD12 ILE A 185 2.216 -6.100 4.084 1.00 0.00 H new ATOM 0 HD13 ILE A 185 2.752 -7.422 3.020 1.00 0.00 H new ATOM 196 N CYS A 186 3.992 -1.549 1.333 1.00 0.00 N ATOM 197 CA CYS A 186 3.845 -0.613 0.195 1.00 0.00 C ATOM 198 C CYS A 186 5.092 -0.735 -0.716 1.00 0.00 C ATOM 199 O CYS A 186 6.195 -0.311 -0.342 1.00 0.00 O ATOM 200 CB CYS A 186 3.649 0.816 0.729 1.00 0.00 C ATOM 201 SG CYS A 186 3.067 1.863 -0.613 1.00 0.00 S ATOM 0 H CYS A 186 4.471 -1.136 2.134 1.00 0.00 H new ATOM 0 HA CYS A 186 2.967 -0.860 -0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 186 2.929 0.817 1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 186 4.587 1.201 1.128 1.00 0.00 H new ATOM 206 N LYS A 187 4.885 -1.364 -1.888 1.00 0.00 N ATOM 207 CA LYS A 187 5.937 -1.595 -2.912 1.00 0.00 C ATOM 208 C LYS A 187 5.753 -0.494 -3.972 1.00 0.00 C ATOM 209 O LYS A 187 4.698 -0.455 -4.643 1.00 0.00 O ATOM 210 CB LYS A 187 5.804 -3.048 -3.454 1.00 0.00 C ATOM 211 CG LYS A 187 6.997 -3.583 -4.291 1.00 0.00 C ATOM 212 CD LYS A 187 6.793 -5.013 -4.837 1.00 0.00 C ATOM 213 CE LYS A 187 7.983 -5.529 -5.662 1.00 0.00 C ATOM 214 NZ LYS A 187 7.716 -6.893 -6.148 1.00 0.00 N ATOM 215 OXT LYS A 187 6.675 0.336 -4.129 1.00 0.00 O ATOM 0 H LYS A 187 3.974 -1.733 -2.160 1.00 0.00 H new ATOM 0 HA LYS A 187 6.953 -1.525 -2.525 1.00 0.00 H new ATOM 0 HB2 LYS A 187 5.654 -3.717 -2.606 1.00 0.00 H new ATOM 0 HB3 LYS A 187 4.904 -3.103 -4.067 1.00 0.00 H new ATOM 0 HG2 LYS A 187 7.171 -2.907 -5.128 1.00 0.00 H new ATOM 0 HG3 LYS A 187 7.896 -3.566 -3.675 1.00 0.00 H new ATOM 0 HD2 LYS A 187 6.619 -5.691 -4.002 1.00 0.00 H new ATOM 0 HD3 LYS A 187 5.896 -5.033 -5.456 1.00 0.00 H new ATOM 0 HE2 LYS A 187 8.164 -4.864 -6.506 1.00 0.00 H new ATOM 0 HE3 LYS A 187 8.886 -5.523 -5.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 8.528 -7.229 -6.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 7.565 -7.527 -5.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 6.866 -6.888 -6.747 1.00 0.00 H new TER 229 LYS A 187