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 Set 1.1: A 179 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 181 THR OG1 : rot 180:sc= 0 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 187 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 6.740 6.054 -3.277 1.00 0.00 N ATOM 2 CA PRO A 172 6.234 4.672 -3.405 1.00 0.00 C ATOM 3 C PRO A 172 6.174 3.969 -2.033 1.00 0.00 C ATOM 4 O PRO A 172 7.170 3.986 -1.301 1.00 0.00 O ATOM 5 CB PRO A 172 7.217 4.010 -4.378 1.00 0.00 C ATOM 6 CG PRO A 172 7.624 5.148 -5.307 1.00 0.00 C ATOM 7 CD PRO A 172 7.673 6.359 -4.379 1.00 0.00 C ATOM 0 HA PRO A 172 5.210 4.620 -3.775 1.00 0.00 H new ATOM 0 HB2 PRO A 172 8.077 3.592 -3.856 1.00 0.00 H new ATOM 0 HB3 PRO A 172 6.749 3.193 -4.927 1.00 0.00 H new ATOM 0 HG2 PRO A 172 8.591 4.960 -5.774 1.00 0.00 H new ATOM 0 HG3 PRO A 172 6.903 5.287 -6.112 1.00 0.00 H new ATOM 0 HD2 PRO A 172 8.683 6.524 -4.003 1.00 0.00 H new ATOM 0 HD3 PRO A 172 7.376 7.267 -4.904 1.00 0.00 H new ATOM 16 N CYS A 173 5.012 3.356 -1.727 1.00 0.00 N ATOM 17 CA CYS A 173 4.772 2.629 -0.454 1.00 0.00 C ATOM 18 C CYS A 173 5.159 1.133 -0.628 1.00 0.00 C ATOM 19 O CYS A 173 4.340 0.299 -1.042 1.00 0.00 O ATOM 20 CB CYS A 173 3.310 2.861 -0.025 1.00 0.00 C ATOM 21 SG CYS A 173 2.158 2.161 -1.227 1.00 0.00 S ATOM 0 H CYS A 173 4.208 3.349 -2.355 1.00 0.00 H new ATOM 0 HA CYS A 173 5.401 3.005 0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 173 3.139 2.410 0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 173 3.124 3.930 0.081 1.00 0.00 H new ATOM 26 N SER A 174 6.448 0.835 -0.350 1.00 0.00 N ATOM 27 CA SER A 174 7.028 -0.535 -0.447 1.00 0.00 C ATOM 28 C SER A 174 6.583 -1.548 0.654 1.00 0.00 C ATOM 29 O SER A 174 6.112 -2.630 0.288 1.00 0.00 O ATOM 30 CB SER A 174 8.551 -0.426 -0.649 1.00 0.00 C ATOM 31 OG SER A 174 9.153 0.135 0.507 1.00 0.00 O ATOM 0 H SER A 174 7.124 1.538 -0.050 1.00 0.00 H new ATOM 0 HA SER A 174 6.594 -1.005 -1.329 1.00 0.00 H new ATOM 0 HB2 SER A 174 8.972 -1.412 -0.847 1.00 0.00 H new ATOM 0 HB3 SER A 174 8.768 0.193 -1.519 1.00 0.00 H new ATOM 0 HG SER A 174 10.122 0.200 0.373 1.00 0.00 H new ATOM 37 N ILE A 175 6.746 -1.216 1.962 1.00 0.00 N ATOM 38 CA ILE A 175 6.353 -2.082 3.131 1.00 0.00 C ATOM 39 C ILE A 175 4.790 -2.124 3.332 1.00 0.00 C ATOM 40 O ILE A 175 4.270 -1.551 4.296 1.00 0.00 O ATOM 41 CB ILE A 175 7.267 -1.824 4.414 1.00 0.00 C ATOM 42 CG1 ILE A 175 7.244 -3.000 5.480 1.00 0.00 C ATOM 43 CG2 ILE A 175 7.073 -0.417 5.085 1.00 0.00 C ATOM 44 CD1 ILE A 175 8.495 -3.257 6.355 1.00 0.00 C ATOM 0 H ILE A 175 7.159 -0.329 2.249 1.00 0.00 H new ATOM 0 HA ILE A 175 6.585 -3.122 2.903 1.00 0.00 H new ATOM 0 HB ILE A 175 8.274 -1.814 3.996 1.00 0.00 H new ATOM 0 HG12 ILE A 175 6.407 -2.815 6.153 1.00 0.00 H new ATOM 0 HG13 ILE A 175 7.025 -3.923 4.944 1.00 0.00 H new ATOM 0 HG21 ILE A 175 7.734 -0.331 5.948 1.00 0.00 H new ATOM 0 HG22 ILE A 175 7.313 0.366 4.365 1.00 0.00 H new ATOM 0 HG23 ILE A 175 6.038 -0.308 5.409 1.00 0.00 H new ATOM 0 HD11 ILE A 175 8.304 -4.095 7.025 1.00 0.00 H new ATOM 0 HD12 ILE A 175 9.345 -3.491 5.714 1.00 0.00 H new ATOM 0 HD13 ILE A 175 8.718 -2.366 6.942 1.00 0.00 H new ATOM 56 N CYS A 176 4.092 -2.801 2.393 1.00 0.00 N ATOM 57 CA CYS A 176 2.615 -2.981 2.400 1.00 0.00 C ATOM 58 C CYS A 176 2.335 -4.447 1.969 1.00 0.00 C ATOM 59 O CYS A 176 2.269 -4.778 0.777 1.00 0.00 O ATOM 60 CB CYS A 176 1.951 -1.941 1.480 1.00 0.00 C ATOM 61 SG CYS A 176 0.159 -2.106 1.572 1.00 0.00 S ATOM 0 H CYS A 176 4.543 -3.247 1.594 1.00 0.00 H new ATOM 0 HA CYS A 176 2.187 -2.816 3.389 1.00 0.00 H new ATOM 0 HB2 CYS A 176 2.249 -0.935 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 176 2.287 -2.083 0.453 1.00 0.00 H new ATOM 66 N SER A 177 2.235 -5.329 2.989 1.00 0.00 N ATOM 67 CA SER A 177 1.983 -6.802 2.833 1.00 0.00 C ATOM 68 C SER A 177 1.074 -7.493 3.896 1.00 0.00 C ATOM 69 O SER A 177 0.318 -8.384 3.498 1.00 0.00 O ATOM 70 CB SER A 177 3.313 -7.579 2.714 1.00 0.00 C ATOM 71 OG SER A 177 4.046 -7.467 3.925 1.00 0.00 O ATOM 0 H SER A 177 2.327 -5.045 3.964 1.00 0.00 H new ATOM 0 HA SER A 177 1.403 -6.847 1.911 1.00 0.00 H new ATOM 0 HB2 SER A 177 3.114 -8.628 2.495 1.00 0.00 H new ATOM 0 HB3 SER A 177 3.901 -7.186 1.885 1.00 0.00 H new ATOM 0 HG SER A 177 4.888 -7.963 3.845 1.00 0.00 H new ATOM 77 N ASN A 178 1.148 -7.110 5.194 1.00 0.00 N ATOM 78 CA ASN A 178 0.367 -7.732 6.307 1.00 0.00 C ATOM 79 C ASN A 178 -1.193 -7.682 6.284 1.00 0.00 C ATOM 80 O ASN A 178 -1.796 -8.682 6.687 1.00 0.00 O ATOM 81 CB ASN A 178 0.949 -7.292 7.677 1.00 0.00 C ATOM 82 CG ASN A 178 0.776 -5.818 8.108 1.00 0.00 C ATOM 83 OD1 ASN A 178 -0.174 -5.472 8.808 1.00 0.00 O ATOM 84 ND2 ASN A 178 1.680 -4.939 7.704 1.00 0.00 N ATOM 0 H ASN A 178 1.756 -6.353 5.508 1.00 0.00 H new ATOM 0 HA ASN A 178 0.516 -8.797 6.127 1.00 0.00 H new ATOM 0 HB2 ASN A 178 0.498 -7.918 8.446 1.00 0.00 H new ATOM 0 HB3 ASN A 178 2.016 -7.513 7.671 1.00 0.00 H new ATOM 0 HD21 ASN A 178 1.594 -3.959 7.973 1.00 0.00 H new ATOM 0 HD22 ASN A 178 2.462 -5.242 7.124 1.00 0.00 H new ATOM 91 N ASN A 179 -1.815 -6.550 5.874 1.00 0.00 N ATOM 92 CA ASN A 179 -3.286 -6.378 5.823 1.00 0.00 C ATOM 93 C ASN A 179 -3.550 -5.712 4.417 1.00 0.00 C ATOM 94 O ASN A 179 -3.308 -4.499 4.364 1.00 0.00 O ATOM 95 CB ASN A 179 -3.790 -5.591 7.063 1.00 0.00 C ATOM 96 CG ASN A 179 -5.320 -5.540 7.190 1.00 0.00 C ATOM 97 OD1 ASN A 179 -5.937 -6.457 7.731 1.00 0.00 O ATOM 98 ND2 ASN A 179 -5.958 -4.487 6.703 1.00 0.00 N ATOM 0 H ASN A 179 -1.304 -5.723 5.566 1.00 0.00 H new ATOM 0 HA ASN A 179 -3.857 -7.304 5.889 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -3.376 -6.046 7.963 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -3.405 -4.572 7.015 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -6.974 -4.429 6.774 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -5.434 -3.734 6.257 1.00 0.00 H new ATOM 105 N PRO A 180 -4.019 -6.372 3.281 1.00 0.00 N ATOM 106 CA PRO A 180 -4.253 -5.694 1.970 1.00 0.00 C ATOM 107 C PRO A 180 -5.298 -4.529 1.980 1.00 0.00 C ATOM 108 O PRO A 180 -6.516 -4.727 1.881 1.00 0.00 O ATOM 109 CB PRO A 180 -4.622 -6.837 1.009 1.00 0.00 C ATOM 110 CG PRO A 180 -3.909 -8.059 1.569 1.00 0.00 C ATOM 111 CD PRO A 180 -3.979 -7.846 3.075 1.00 0.00 C ATOM 0 HA PRO A 180 -3.358 -5.155 1.661 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -5.701 -6.990 0.972 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -4.296 -6.620 -0.008 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -4.402 -8.984 1.270 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -2.879 -8.119 1.219 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -4.865 -8.323 3.495 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -3.114 -8.286 3.572 1.00 0.00 H new ATOM 119 N THR A 181 -4.749 -3.313 2.161 1.00 0.00 N ATOM 120 CA THR A 181 -5.488 -2.006 2.206 1.00 0.00 C ATOM 121 C THR A 181 -4.555 -0.851 1.701 1.00 0.00 C ATOM 122 O THR A 181 -4.894 -0.225 0.691 1.00 0.00 O ATOM 123 CB THR A 181 -6.306 -1.699 3.511 1.00 0.00 C ATOM 124 OG1 THR A 181 -5.551 -1.568 4.851 1.00 0.00 O ATOM 125 CG2 THR A 181 -7.281 -2.720 3.661 1.00 0.00 C ATOM 0 H THR A 181 -3.744 -3.193 2.286 1.00 0.00 H new ATOM 0 HA THR A 181 -6.317 -2.097 1.504 1.00 0.00 H new ATOM 0 HB THR A 181 -6.697 -0.696 3.338 1.00 0.00 H new ATOM 0 HG1 THR A 181 -6.190 -1.376 5.569 1.00 0.00 H new ATOM 0 HG21 THR A 181 -7.867 -2.534 4.561 1.00 0.00 H new ATOM 0 HG22 THR A 181 -7.940 -2.724 2.793 1.00 0.00 H new ATOM 0 HG23 THR A 181 -6.785 -3.687 3.744 1.00 0.00 H new ATOM 133 N CYS A 182 -3.408 -0.597 2.385 1.00 0.00 N ATOM 134 CA CYS A 182 -2.392 0.429 2.006 1.00 0.00 C ATOM 135 C CYS A 182 -1.794 0.482 0.567 1.00 0.00 C ATOM 136 O CYS A 182 -1.238 1.529 0.218 1.00 0.00 O ATOM 137 CB CYS A 182 -1.247 0.352 3.043 1.00 0.00 C ATOM 138 SG CYS A 182 -0.548 -1.314 3.273 1.00 0.00 S ATOM 0 H CYS A 182 -3.156 -1.108 3.231 1.00 0.00 H new ATOM 0 HA CYS A 182 -2.973 1.351 2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -0.449 1.028 2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -1.618 0.712 4.003 1.00 0.00 H new ATOM 143 N TRP A 183 -1.908 -0.598 -0.231 1.00 0.00 N ATOM 144 CA TRP A 183 -1.334 -0.694 -1.610 1.00 0.00 C ATOM 145 C TRP A 183 -2.015 0.172 -2.719 1.00 0.00 C ATOM 146 O TRP A 183 -1.281 0.832 -3.465 1.00 0.00 O ATOM 147 CB TRP A 183 -1.167 -2.192 -2.019 1.00 0.00 C ATOM 148 CG TRP A 183 0.058 -2.439 -2.911 1.00 0.00 C ATOM 149 CD1 TRP A 183 1.291 -2.864 -2.392 1.00 0.00 C ATOM 150 CD2 TRP A 183 0.280 -2.221 -4.264 1.00 0.00 C ATOM 151 NE1 TRP A 183 2.289 -2.909 -3.371 1.00 0.00 N ATOM 152 CE2 TRP A 183 1.637 -2.511 -4.525 1.00 0.00 C ATOM 153 CE3 TRP A 183 -0.564 -1.766 -5.295 1.00 0.00 C ATOM 154 CZ2 TRP A 183 2.164 -2.350 -5.810 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -0.023 -1.622 -6.563 1.00 0.00 C ATOM 156 CH2 TRP A 183 1.317 -1.908 -6.815 1.00 0.00 C ATOM 0 H TRP A 183 -2.404 -1.442 0.056 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.353 -0.224 -1.541 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -1.083 -2.801 -1.119 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.064 -2.521 -2.544 1.00 0.00 H new ATOM 0 HD1 TRP A 183 1.451 -3.126 -1.356 1.00 0.00 H new ATOM 0 HE1 TRP A 183 3.268 -3.173 -3.260 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.602 -1.536 -5.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 3.203 -2.564 -6.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -0.653 -1.281 -7.372 1.00 0.00 H new ATOM 0 HH2 TRP A 183 1.705 -1.783 -7.815 1.00 0.00 H new ATOM 167 N ALA A 184 -3.362 0.154 -2.819 1.00 0.00 N ATOM 168 CA ALA A 184 -4.132 0.919 -3.841 1.00 0.00 C ATOM 169 C ALA A 184 -4.214 2.468 -3.754 1.00 0.00 C ATOM 170 O ALA A 184 -4.569 3.067 -4.776 1.00 0.00 O ATOM 171 CB ALA A 184 -5.551 0.334 -3.854 1.00 0.00 C ATOM 0 H ALA A 184 -3.954 -0.392 -2.193 1.00 0.00 H new ATOM 0 HA ALA A 184 -3.556 0.791 -4.757 1.00 0.00 H new ATOM 0 HB1 ALA A 184 -6.156 0.864 -4.590 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -5.506 -0.724 -4.114 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -6.000 0.446 -2.867 1.00 0.00 H new ATOM 177 N ILE A 185 -3.909 3.103 -2.600 1.00 0.00 N ATOM 178 CA ILE A 185 -3.985 4.586 -2.418 1.00 0.00 C ATOM 179 C ILE A 185 -2.616 4.900 -1.732 1.00 0.00 C ATOM 180 O ILE A 185 -2.481 4.732 -0.514 1.00 0.00 O ATOM 181 CB ILE A 185 -5.282 5.093 -1.640 1.00 0.00 C ATOM 182 CG1 ILE A 185 -6.706 4.515 -2.038 1.00 0.00 C ATOM 183 CG2 ILE A 185 -5.346 6.648 -1.454 1.00 0.00 C ATOM 184 CD1 ILE A 185 -7.307 4.675 -3.462 1.00 0.00 C ATOM 0 H ILE A 185 -3.602 2.609 -1.762 1.00 0.00 H new ATOM 0 HA ILE A 185 -4.117 5.134 -3.351 1.00 0.00 H new ATOM 0 HB ILE A 185 -5.089 4.613 -0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 185 -6.677 3.445 -1.831 1.00 0.00 H new ATOM 0 HG13 ILE A 185 -7.425 4.954 -1.346 1.00 0.00 H new ATOM 0 HG21 ILE A 185 -6.257 6.913 -0.917 1.00 0.00 H new ATOM 0 HG22 ILE A 185 -4.478 6.982 -0.885 1.00 0.00 H new ATOM 0 HG23 ILE A 185 -5.348 7.132 -2.431 1.00 0.00 H new ATOM 0 HD11 ILE A 185 -8.288 4.201 -3.498 1.00 0.00 H new ATOM 0 HD12 ILE A 185 -7.408 5.734 -3.698 1.00 0.00 H new ATOM 0 HD13 ILE A 185 -6.648 4.202 -4.190 1.00 0.00 H new ATOM 196 N CYS A 186 -1.644 5.347 -2.551 1.00 0.00 N ATOM 197 CA CYS A 186 -0.284 5.748 -2.115 1.00 0.00 C ATOM 198 C CYS A 186 0.061 7.040 -2.894 1.00 0.00 C ATOM 199 O CYS A 186 0.101 7.029 -4.133 1.00 0.00 O ATOM 200 CB CYS A 186 0.743 4.641 -2.401 1.00 0.00 C ATOM 201 SG CYS A 186 0.494 3.268 -1.267 1.00 0.00 S ATOM 0 H CYS A 186 -1.782 5.443 -3.557 1.00 0.00 H new ATOM 0 HA CYS A 186 -0.256 5.918 -1.039 1.00 0.00 H new ATOM 0 HB2 CYS A 186 0.643 4.297 -3.430 1.00 0.00 H new ATOM 0 HB3 CYS A 186 1.754 5.034 -2.294 1.00 0.00 H new ATOM 206 N LYS A 187 0.290 8.137 -2.144 1.00 0.00 N ATOM 207 CA LYS A 187 0.635 9.472 -2.709 1.00 0.00 C ATOM 208 C LYS A 187 1.703 10.064 -1.778 1.00 0.00 C ATOM 209 O LYS A 187 1.432 10.274 -0.572 1.00 0.00 O ATOM 210 CB LYS A 187 -0.590 10.425 -2.844 1.00 0.00 C ATOM 211 CG LYS A 187 -1.564 10.119 -4.010 1.00 0.00 C ATOM 212 CD LYS A 187 -2.776 11.072 -4.086 1.00 0.00 C ATOM 213 CE LYS A 187 -3.731 10.758 -5.248 1.00 0.00 C ATOM 214 NZ LYS A 187 -4.859 11.705 -5.254 1.00 0.00 N ATOM 215 OXT LYS A 187 2.828 10.322 -2.259 1.00 0.00 O ATOM 0 H LYS A 187 0.242 8.129 -1.125 1.00 0.00 H new ATOM 0 HA LYS A 187 1.001 9.357 -3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 187 -1.152 10.396 -1.910 1.00 0.00 H new ATOM 0 HB3 LYS A 187 -0.221 11.444 -2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 187 -1.015 10.171 -4.950 1.00 0.00 H new ATOM 0 HG3 LYS A 187 -1.926 9.096 -3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 187 -3.329 11.020 -3.148 1.00 0.00 H new ATOM 0 HD3 LYS A 187 -2.417 12.096 -4.188 1.00 0.00 H new ATOM 0 HE2 LYS A 187 -3.194 10.816 -6.195 1.00 0.00 H new ATOM 0 HE3 LYS A 187 -4.104 9.738 -5.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 -5.496 11.481 -6.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 -5.380 11.630 -4.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 -4.498 12.674 -5.364 1.00 0.00 H new TER 229 LYS A 187