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= -2.14! K(o=-2.1!,f=0.056) 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 9.344 4.317 -1.800 1.00 0.00 N ATOM 2 CA PRO A 172 8.104 4.956 -2.286 1.00 0.00 C ATOM 3 C PRO A 172 6.892 4.016 -2.125 1.00 0.00 C ATOM 4 O PRO A 172 6.961 2.860 -2.559 1.00 0.00 O ATOM 5 CB PRO A 172 8.408 5.302 -3.750 1.00 0.00 C ATOM 6 CG PRO A 172 9.906 5.586 -3.745 1.00 0.00 C ATOM 7 CD PRO A 172 10.451 4.573 -2.743 1.00 0.00 C ATOM 0 HA PRO A 172 7.830 5.846 -1.719 1.00 0.00 H new ATOM 0 HB2 PRO A 172 8.158 4.477 -4.418 1.00 0.00 H new ATOM 0 HB3 PRO A 172 7.836 6.168 -4.085 1.00 0.00 H new ATOM 0 HG2 PRO A 172 10.345 5.450 -4.734 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.120 6.610 -3.439 1.00 0.00 H new ATOM 0 HD2 PRO A 172 10.762 3.655 -3.242 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.326 4.965 -2.224 1.00 0.00 H new ATOM 16 N CYS A 173 5.813 4.536 -1.510 1.00 0.00 N ATOM 17 CA CYS A 173 4.556 3.790 -1.274 1.00 0.00 C ATOM 18 C CYS A 173 3.563 4.090 -2.422 1.00 0.00 C ATOM 19 O CYS A 173 3.384 5.250 -2.813 1.00 0.00 O ATOM 20 CB CYS A 173 3.952 4.218 0.071 1.00 0.00 C ATOM 21 SG CYS A 173 5.044 3.810 1.454 1.00 0.00 S ATOM 0 H CYS A 173 5.786 5.493 -1.159 1.00 0.00 H new ATOM 0 HA CYS A 173 4.760 2.720 -1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 173 3.764 5.292 0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 173 2.989 3.727 0.210 1.00 0.00 H new ATOM 26 N SER A 174 2.906 3.019 -2.909 1.00 0.00 N ATOM 27 CA SER A 174 1.916 3.052 -4.009 1.00 0.00 C ATOM 28 C SER A 174 0.581 3.741 -3.600 1.00 0.00 C ATOM 29 O SER A 174 0.146 3.635 -2.448 1.00 0.00 O ATOM 30 CB SER A 174 1.674 1.592 -4.448 1.00 0.00 C ATOM 31 OG SER A 174 2.865 1.011 -4.965 1.00 0.00 O ATOM 0 H SER A 174 3.052 2.080 -2.539 1.00 0.00 H new ATOM 0 HA SER A 174 2.309 3.651 -4.831 1.00 0.00 H new ATOM 0 HB2 SER A 174 1.319 1.007 -3.599 1.00 0.00 H new ATOM 0 HB3 SER A 174 0.891 1.561 -5.206 1.00 0.00 H new ATOM 0 HG SER A 174 2.687 0.086 -5.235 1.00 0.00 H new ATOM 37 N ILE A 175 -0.038 4.430 -4.583 1.00 0.00 N ATOM 38 CA ILE A 175 -1.317 5.198 -4.447 1.00 0.00 C ATOM 39 C ILE A 175 -2.532 4.213 -4.257 1.00 0.00 C ATOM 40 O ILE A 175 -3.229 3.850 -5.214 1.00 0.00 O ATOM 41 CB ILE A 175 -1.537 6.295 -5.588 1.00 0.00 C ATOM 42 CG1 ILE A 175 -1.613 5.786 -7.093 1.00 0.00 C ATOM 43 CG2 ILE A 175 -0.602 7.543 -5.428 1.00 0.00 C ATOM 44 CD1 ILE A 175 -2.521 6.531 -8.098 1.00 0.00 C ATOM 0 H ILE A 175 0.343 4.475 -5.528 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.244 5.797 -3.539 1.00 0.00 H new ATOM 0 HB ILE A 175 -2.562 6.609 -5.394 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -0.600 5.799 -7.495 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -1.934 4.745 -7.071 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -0.799 8.251 -6.233 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -0.795 8.022 -4.468 1.00 0.00 H new ATOM 0 HG23 ILE A 175 0.440 7.225 -5.472 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -2.453 6.052 -9.075 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -3.553 6.498 -7.749 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -2.198 7.569 -8.180 1.00 0.00 H new ATOM 56 N CYS A 176 -2.710 3.791 -2.992 1.00 0.00 N ATOM 57 CA CYS A 176 -3.768 2.868 -2.541 1.00 0.00 C ATOM 58 C CYS A 176 -4.480 3.588 -1.375 1.00 0.00 C ATOM 59 O CYS A 176 -3.887 3.819 -0.312 1.00 0.00 O ATOM 60 CB CYS A 176 -3.136 1.541 -2.095 1.00 0.00 C ATOM 61 SG CYS A 176 -2.539 0.620 -3.526 1.00 0.00 S ATOM 0 H CYS A 176 -2.102 4.093 -2.231 1.00 0.00 H new ATOM 0 HA CYS A 176 -4.480 2.625 -3.330 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.311 1.735 -1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -3.869 0.946 -1.551 1.00 0.00 H new ATOM 66 N SER A 177 -5.741 3.973 -1.632 1.00 0.00 N ATOM 67 CA SER A 177 -6.622 4.662 -0.644 1.00 0.00 C ATOM 68 C SER A 177 -7.326 3.693 0.357 1.00 0.00 C ATOM 69 O SER A 177 -7.178 3.913 1.564 1.00 0.00 O ATOM 70 CB SER A 177 -7.562 5.635 -1.382 1.00 0.00 C ATOM 71 OG SER A 177 -6.814 6.630 -2.066 1.00 0.00 O ATOM 0 H SER A 177 -6.191 3.819 -2.534 1.00 0.00 H new ATOM 0 HA SER A 177 -5.997 5.261 0.019 1.00 0.00 H new ATOM 0 HB2 SER A 177 -8.180 5.085 -2.092 1.00 0.00 H new ATOM 0 HB3 SER A 177 -8.239 6.107 -0.669 1.00 0.00 H new ATOM 0 HG SER A 177 -7.426 7.238 -2.530 1.00 0.00 H new ATOM 77 N ASN A 178 -8.080 2.664 -0.117 1.00 0.00 N ATOM 78 CA ASN A 178 -8.771 1.650 0.726 1.00 0.00 C ATOM 79 C ASN A 178 -8.657 0.318 -0.074 1.00 0.00 C ATOM 80 O ASN A 178 -9.477 0.037 -0.959 1.00 0.00 O ATOM 81 CB ASN A 178 -10.230 2.086 1.046 1.00 0.00 C ATOM 82 CG ASN A 178 -10.926 1.233 2.120 1.00 0.00 C ATOM 83 OD1 ASN A 178 -10.791 1.490 3.315 1.00 0.00 O ATOM 84 ND2 ASN A 178 -11.676 0.216 1.724 1.00 0.00 N ATOM 0 H ASN A 178 -8.227 2.514 -1.115 1.00 0.00 H new ATOM 0 HA ASN A 178 -8.320 1.530 1.711 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -10.222 3.126 1.374 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -10.818 2.045 0.129 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -12.151 -0.366 2.414 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -11.779 0.015 0.729 1.00 0.00 H new ATOM 91 N ASN A 179 -7.581 -0.457 0.214 1.00 0.00 N ATOM 92 CA ASN A 179 -7.281 -1.765 -0.422 1.00 0.00 C ATOM 93 C ASN A 179 -6.507 -2.573 0.693 1.00 0.00 C ATOM 94 O ASN A 179 -5.298 -2.313 0.790 1.00 0.00 O ATOM 95 CB ASN A 179 -6.531 -1.629 -1.781 1.00 0.00 C ATOM 96 CG ASN A 179 -6.454 -2.934 -2.588 1.00 0.00 C ATOM 97 OD1 ASN A 179 -7.368 -3.265 -3.342 1.00 0.00 O ATOM 98 ND2 ASN A 179 -5.377 -3.695 -2.454 1.00 0.00 N ATOM 0 H ASN A 179 -6.885 -0.185 0.908 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.181 -2.299 -0.728 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.029 -0.870 -2.384 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -5.519 -1.272 -1.591 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -5.299 -4.566 -2.979 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -4.626 -3.410 -1.826 1.00 0.00 H new ATOM 105 N PRO A 180 -7.060 -3.517 1.552 1.00 0.00 N ATOM 106 CA PRO A 180 -6.267 -4.264 2.584 1.00 0.00 C ATOM 107 C PRO A 180 -4.905 -4.933 2.225 1.00 0.00 C ATOM 108 O PRO A 180 -4.034 -4.957 3.101 1.00 0.00 O ATOM 109 CB PRO A 180 -7.278 -5.262 3.169 1.00 0.00 C ATOM 110 CG PRO A 180 -8.623 -4.555 3.056 1.00 0.00 C ATOM 111 CD PRO A 180 -8.512 -3.767 1.755 1.00 0.00 C ATOM 0 HA PRO A 180 -5.866 -3.520 3.272 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.275 -6.200 2.614 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.043 -5.504 4.206 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.448 -5.267 3.023 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -8.802 -3.898 3.907 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -8.932 -4.329 0.921 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -9.065 -2.830 1.818 1.00 0.00 H new ATOM 119 N THR A 181 -4.731 -5.451 0.985 1.00 0.00 N ATOM 120 CA THR A 181 -3.457 -6.084 0.503 1.00 0.00 C ATOM 121 C THR A 181 -2.332 -5.049 0.161 1.00 0.00 C ATOM 122 O THR A 181 -1.261 -5.128 0.773 1.00 0.00 O ATOM 123 CB THR A 181 -3.684 -7.221 -0.543 1.00 0.00 C ATOM 124 OG1 THR A 181 -4.251 -6.871 -1.937 1.00 0.00 O ATOM 125 CG2 THR A 181 -4.534 -8.200 0.040 1.00 0.00 C ATOM 0 H THR A 181 -5.468 -5.446 0.280 1.00 0.00 H new ATOM 0 HA THR A 181 -3.042 -6.618 1.358 1.00 0.00 H new ATOM 0 HB THR A 181 -2.669 -7.551 -0.763 1.00 0.00 H new ATOM 0 HG1 THR A 181 -4.332 -7.688 -2.472 1.00 0.00 H new ATOM 0 HG21 THR A 181 -4.706 -9.005 -0.675 1.00 0.00 H new ATOM 0 HG22 THR A 181 -4.062 -8.605 0.935 1.00 0.00 H new ATOM 0 HG23 THR A 181 -5.487 -7.742 0.307 1.00 0.00 H new ATOM 133 N CYS A 182 -2.583 -4.105 -0.780 1.00 0.00 N ATOM 134 CA CYS A 182 -1.626 -3.026 -1.172 1.00 0.00 C ATOM 135 C CYS A 182 -1.099 -2.055 -0.066 1.00 0.00 C ATOM 136 O CYS A 182 0.018 -1.557 -0.234 1.00 0.00 O ATOM 137 CB CYS A 182 -2.299 -2.235 -2.322 1.00 0.00 C ATOM 138 SG CYS A 182 -1.310 -0.843 -2.924 1.00 0.00 S ATOM 0 H CYS A 182 -3.462 -4.066 -1.296 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.706 -3.537 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -2.497 -2.914 -3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -3.264 -1.862 -1.979 1.00 0.00 H new ATOM 143 N TRP A 183 -1.886 -1.780 0.999 1.00 0.00 N ATOM 144 CA TRP A 183 -1.524 -0.826 2.093 1.00 0.00 C ATOM 145 C TRP A 183 -0.396 -1.294 3.069 1.00 0.00 C ATOM 146 O TRP A 183 0.582 -0.553 3.227 1.00 0.00 O ATOM 147 CB TRP A 183 -2.820 -0.288 2.794 1.00 0.00 C ATOM 148 CG TRP A 183 -2.814 1.223 3.054 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.251 2.153 2.095 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.381 1.978 4.135 1.00 0.00 C ATOM 151 NE1 TRP A 183 -3.100 3.473 2.535 1.00 0.00 N ATOM 152 CE2 TRP A 183 -2.562 3.340 3.804 1.00 0.00 C ATOM 153 CE3 TRP A 183 -1.830 1.613 5.378 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -2.197 4.344 4.704 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -1.478 2.627 6.257 1.00 0.00 C ATOM 156 CH2 TRP A 183 -1.659 3.968 5.925 1.00 0.00 C ATOM 0 H TRP A 183 -2.800 -2.213 1.132 1.00 0.00 H new ATOM 0 HA TRP A 183 -1.032 0.018 1.610 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.683 -0.535 2.176 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.948 -0.808 3.743 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -3.656 1.881 1.131 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.332 4.332 2.037 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.686 0.575 5.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -2.331 5.386 4.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.055 2.372 7.218 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -1.374 4.731 6.634 1.00 0.00 H new ATOM 167 N ALA A 184 -0.546 -2.477 3.708 1.00 0.00 N ATOM 168 CA ALA A 184 0.450 -3.041 4.661 1.00 0.00 C ATOM 169 C ALA A 184 1.813 -3.588 4.104 1.00 0.00 C ATOM 170 O ALA A 184 2.547 -4.239 4.862 1.00 0.00 O ATOM 171 CB ALA A 184 -0.320 -4.109 5.462 1.00 0.00 C ATOM 0 H ALA A 184 -1.364 -3.073 3.580 1.00 0.00 H new ATOM 0 HA ALA A 184 0.827 -2.210 5.257 1.00 0.00 H new ATOM 0 HB1 ALA A 184 0.349 -4.572 6.188 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -1.154 -3.641 5.984 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -0.700 -4.871 4.781 1.00 0.00 H new ATOM 177 N ILE A 185 2.192 -3.297 2.832 1.00 0.00 N ATOM 178 CA ILE A 185 3.457 -3.786 2.191 1.00 0.00 C ATOM 179 C ILE A 185 4.138 -2.599 1.431 1.00 0.00 C ATOM 180 O ILE A 185 3.949 -2.453 0.218 1.00 0.00 O ATOM 181 CB ILE A 185 3.273 -5.165 1.405 1.00 0.00 C ATOM 182 CG1 ILE A 185 4.600 -5.946 1.042 1.00 0.00 C ATOM 183 CG2 ILE A 185 2.353 -5.099 0.141 1.00 0.00 C ATOM 184 CD1 ILE A 185 5.386 -6.626 2.185 1.00 0.00 C ATOM 0 H ILE A 185 1.630 -2.713 2.213 1.00 0.00 H new ATOM 0 HA ILE A 185 4.178 -4.091 2.949 1.00 0.00 H new ATOM 0 HB ILE A 185 2.758 -5.744 2.172 1.00 0.00 H new ATOM 0 HG12 ILE A 185 4.345 -6.714 0.312 1.00 0.00 H new ATOM 0 HG13 ILE A 185 5.273 -5.246 0.547 1.00 0.00 H new ATOM 0 HG21 ILE A 185 2.295 -6.086 -0.319 1.00 0.00 H new ATOM 0 HG22 ILE A 185 1.354 -4.776 0.434 1.00 0.00 H new ATOM 0 HG23 ILE A 185 2.768 -4.389 -0.575 1.00 0.00 H new ATOM 0 HD11 ILE A 185 6.268 -7.119 1.777 1.00 0.00 H new ATOM 0 HD12 ILE A 185 5.694 -5.875 2.912 1.00 0.00 H new ATOM 0 HD13 ILE A 185 4.751 -7.365 2.674 1.00 0.00 H new ATOM 196 N CYS A 186 4.911 -1.787 2.182 1.00 0.00 N ATOM 197 CA CYS A 186 5.692 -0.641 1.657 1.00 0.00 C ATOM 198 C CYS A 186 7.070 -0.702 2.357 1.00 0.00 C ATOM 199 O CYS A 186 7.146 -0.596 3.589 1.00 0.00 O ATOM 200 CB CYS A 186 4.981 0.697 1.924 1.00 0.00 C ATOM 201 SG CYS A 186 5.934 2.035 1.173 1.00 0.00 S ATOM 0 H CYS A 186 5.014 -1.910 3.189 1.00 0.00 H new ATOM 0 HA CYS A 186 5.800 -0.704 0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 186 3.973 0.676 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 186 4.882 0.862 2.997 1.00 0.00 H new ATOM 206 N LYS A 187 8.135 -0.888 1.551 1.00 0.00 N ATOM 207 CA LYS A 187 9.541 -0.975 2.039 1.00 0.00 C ATOM 208 C LYS A 187 10.394 -0.217 1.013 1.00 0.00 C ATOM 209 O LYS A 187 11.036 0.783 1.402 1.00 0.00 O ATOM 210 CB LYS A 187 10.045 -2.437 2.224 1.00 0.00 C ATOM 211 CG LYS A 187 9.506 -3.189 3.469 1.00 0.00 C ATOM 212 CD LYS A 187 10.011 -4.642 3.594 1.00 0.00 C ATOM 213 CE LYS A 187 9.471 -5.374 4.833 1.00 0.00 C ATOM 214 NZ LYS A 187 9.993 -6.750 4.885 1.00 0.00 N ATOM 215 OXT LYS A 187 10.432 -0.606 -0.178 1.00 0.00 O ATOM 0 H LYS A 187 8.052 -0.983 0.539 1.00 0.00 H new ATOM 0 HA LYS A 187 9.613 -0.537 3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 187 9.777 -3.008 1.335 1.00 0.00 H new ATOM 0 HB3 LYS A 187 11.134 -2.421 2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 187 9.792 -2.638 4.365 1.00 0.00 H new ATOM 0 HG3 LYS A 187 8.417 -3.196 3.433 1.00 0.00 H new ATOM 0 HD2 LYS A 187 9.724 -5.196 2.700 1.00 0.00 H new ATOM 0 HD3 LYS A 187 11.100 -4.638 3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 187 9.759 -4.835 5.736 1.00 0.00 H new ATOM 0 HE3 LYS A 187 8.381 -5.392 4.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 9.619 -7.232 5.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 9.697 -7.266 4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 11.032 -6.726 4.932 1.00 0.00 H new TER 229 LYS A 187