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 X(o=0,f=-0.08) 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 6.077 6.956 -2.393 1.00 0.00 N ATOM 2 CA PRO A 172 5.967 5.498 -2.608 1.00 0.00 C ATOM 3 C PRO A 172 5.899 4.740 -1.267 1.00 0.00 C ATOM 4 O PRO A 172 6.749 4.971 -0.398 1.00 0.00 O ATOM 5 CB PRO A 172 7.210 5.147 -3.437 1.00 0.00 C ATOM 6 CG PRO A 172 7.451 6.402 -4.268 1.00 0.00 C ATOM 7 CD PRO A 172 7.080 7.530 -3.310 1.00 0.00 C ATOM 0 HA PRO A 172 5.052 5.208 -3.125 1.00 0.00 H new ATOM 0 HB2 PRO A 172 8.065 4.917 -2.801 1.00 0.00 H new ATOM 0 HB3 PRO A 172 7.038 4.275 -4.068 1.00 0.00 H new ATOM 0 HG2 PRO A 172 8.488 6.476 -4.595 1.00 0.00 H new ATOM 0 HG3 PRO A 172 6.832 6.416 -5.165 1.00 0.00 H new ATOM 0 HD2 PRO A 172 7.954 7.884 -2.763 1.00 0.00 H new ATOM 0 HD3 PRO A 172 6.674 8.385 -3.850 1.00 0.00 H new ATOM 16 N CYS A 173 4.901 3.842 -1.139 1.00 0.00 N ATOM 17 CA CYS A 173 4.681 3.021 0.076 1.00 0.00 C ATOM 18 C CYS A 173 5.399 1.659 -0.119 1.00 0.00 C ATOM 19 O CYS A 173 4.866 0.734 -0.748 1.00 0.00 O ATOM 20 CB CYS A 173 3.166 2.889 0.314 1.00 0.00 C ATOM 21 SG CYS A 173 2.455 4.487 0.751 1.00 0.00 S ATOM 0 H CYS A 173 4.220 3.663 -1.877 1.00 0.00 H new ATOM 0 HA CYS A 173 5.102 3.484 0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 173 2.683 2.502 -0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 173 2.978 2.170 1.112 1.00 0.00 H new ATOM 26 N SER A 174 6.650 1.589 0.389 1.00 0.00 N ATOM 27 CA SER A 174 7.512 0.373 0.318 1.00 0.00 C ATOM 28 C SER A 174 7.092 -0.818 1.235 1.00 0.00 C ATOM 29 O SER A 174 6.924 -1.923 0.707 1.00 0.00 O ATOM 30 CB SER A 174 8.989 0.795 0.432 1.00 0.00 C ATOM 31 OG SER A 174 9.238 1.334 1.722 1.00 0.00 O ATOM 0 H SER A 174 7.098 2.374 0.863 1.00 0.00 H new ATOM 0 HA SER A 174 7.357 -0.077 -0.662 1.00 0.00 H new ATOM 0 HB2 SER A 174 9.637 -0.064 0.256 1.00 0.00 H new ATOM 0 HB3 SER A 174 9.225 1.535 -0.333 1.00 0.00 H new ATOM 0 HG SER A 174 10.179 1.599 1.790 1.00 0.00 H new ATOM 37 N ILE A 175 6.947 -0.605 2.568 1.00 0.00 N ATOM 38 CA ILE A 175 6.529 -1.647 3.570 1.00 0.00 C ATOM 39 C ILE A 175 4.999 -1.993 3.450 1.00 0.00 C ATOM 40 O ILE A 175 4.200 -1.597 4.308 1.00 0.00 O ATOM 41 CB ILE A 175 7.123 -1.373 5.027 1.00 0.00 C ATOM 42 CG1 ILE A 175 7.122 -2.596 6.030 1.00 0.00 C ATOM 43 CG2 ILE A 175 6.534 -0.117 5.749 1.00 0.00 C ATOM 44 CD1 ILE A 175 8.108 -3.757 5.771 1.00 0.00 C ATOM 0 H ILE A 175 7.117 0.306 2.994 1.00 0.00 H new ATOM 0 HA ILE A 175 7.004 -2.595 3.319 1.00 0.00 H new ATOM 0 HB ILE A 175 8.164 -1.176 4.772 1.00 0.00 H new ATOM 0 HG12 ILE A 175 7.321 -2.207 7.029 1.00 0.00 H new ATOM 0 HG13 ILE A 175 6.115 -3.012 6.045 1.00 0.00 H new ATOM 0 HG21 ILE A 175 6.996 -0.011 6.730 1.00 0.00 H new ATOM 0 HG22 ILE A 175 6.738 0.773 5.154 1.00 0.00 H new ATOM 0 HG23 ILE A 175 5.457 -0.236 5.866 1.00 0.00 H new ATOM 0 HD11 ILE A 175 7.986 -4.517 6.543 1.00 0.00 H new ATOM 0 HD12 ILE A 175 7.905 -4.196 4.794 1.00 0.00 H new ATOM 0 HD13 ILE A 175 9.130 -3.378 5.793 1.00 0.00 H new ATOM 56 N CYS A 176 4.646 -2.713 2.363 1.00 0.00 N ATOM 57 CA CYS A 176 3.262 -3.158 2.056 1.00 0.00 C ATOM 58 C CYS A 176 3.408 -4.592 1.490 1.00 0.00 C ATOM 59 O CYS A 176 3.788 -4.795 0.328 1.00 0.00 O ATOM 60 CB CYS A 176 2.574 -2.193 1.072 1.00 0.00 C ATOM 61 SG CYS A 176 0.807 -2.528 0.969 1.00 0.00 S ATOM 0 H CYS A 176 5.324 -3.008 1.660 1.00 0.00 H new ATOM 0 HA CYS A 176 2.622 -3.158 2.938 1.00 0.00 H new ATOM 0 HB2 CYS A 176 2.735 -1.164 1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 176 3.025 -2.292 0.085 1.00 0.00 H new ATOM 66 N SER A 177 3.157 -5.570 2.379 1.00 0.00 N ATOM 67 CA SER A 177 3.228 -7.020 2.083 1.00 0.00 C ATOM 68 C SER A 177 1.999 -7.644 2.777 1.00 0.00 C ATOM 69 O SER A 177 1.897 -7.651 4.009 1.00 0.00 O ATOM 70 CB SER A 177 4.539 -7.627 2.605 1.00 0.00 C ATOM 71 OG SER A 177 5.648 -7.028 1.950 1.00 0.00 O ATOM 0 H SER A 177 2.893 -5.374 3.345 1.00 0.00 H new ATOM 0 HA SER A 177 3.218 -7.214 1.010 1.00 0.00 H new ATOM 0 HB2 SER A 177 4.616 -7.474 3.681 1.00 0.00 H new ATOM 0 HB3 SER A 177 4.544 -8.704 2.435 1.00 0.00 H new ATOM 0 HG SER A 177 6.479 -7.420 2.290 1.00 0.00 H new ATOM 77 N ASN A 178 1.039 -8.128 1.951 1.00 0.00 N ATOM 78 CA ASN A 178 -0.263 -8.761 2.364 1.00 0.00 C ATOM 79 C ASN A 178 -1.086 -7.933 3.422 1.00 0.00 C ATOM 80 O ASN A 178 -1.171 -8.303 4.601 1.00 0.00 O ATOM 81 CB ASN A 178 -0.079 -10.281 2.681 1.00 0.00 C ATOM 82 CG ASN A 178 -1.374 -11.112 2.708 1.00 0.00 C ATOM 83 OD1 ASN A 178 -1.811 -11.634 1.683 1.00 0.00 O ATOM 84 ND2 ASN A 178 -2.004 -11.252 3.865 1.00 0.00 N ATOM 0 H ASN A 178 1.143 -8.092 0.937 1.00 0.00 H new ATOM 0 HA ASN A 178 -0.926 -8.723 1.500 1.00 0.00 H new ATOM 0 HB2 ASN A 178 0.593 -10.711 1.938 1.00 0.00 H new ATOM 0 HB3 ASN A 178 0.413 -10.376 3.649 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -2.864 -11.799 3.915 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -1.629 -10.813 4.706 1.00 0.00 H new ATOM 91 N ASN A 179 -1.629 -6.775 2.965 1.00 0.00 N ATOM 92 CA ASN A 179 -2.445 -5.841 3.776 1.00 0.00 C ATOM 93 C ASN A 179 -3.369 -5.134 2.711 1.00 0.00 C ATOM 94 O ASN A 179 -2.845 -4.190 2.100 1.00 0.00 O ATOM 95 CB ASN A 179 -1.604 -4.871 4.662 1.00 0.00 C ATOM 96 CG ASN A 179 -2.376 -3.986 5.661 1.00 0.00 C ATOM 97 OD1 ASN A 179 -3.600 -4.011 5.805 1.00 0.00 O ATOM 98 ND2 ASN A 179 -1.637 -3.168 6.389 1.00 0.00 N ATOM 0 H ASN A 179 -1.508 -6.460 2.002 1.00 0.00 H new ATOM 0 HA ASN A 179 -3.032 -6.353 4.538 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -0.883 -5.465 5.223 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.034 -4.218 4.001 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -2.079 -2.554 7.073 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -0.624 -3.150 6.267 1.00 0.00 H new ATOM 105 N PRO A 180 -4.676 -5.490 2.396 1.00 0.00 N ATOM 106 CA PRO A 180 -5.505 -4.767 1.376 1.00 0.00 C ATOM 107 C PRO A 180 -5.584 -3.212 1.328 1.00 0.00 C ATOM 108 O PRO A 180 -5.868 -2.687 0.246 1.00 0.00 O ATOM 109 CB PRO A 180 -6.899 -5.386 1.549 1.00 0.00 C ATOM 110 CG PRO A 180 -6.630 -6.823 1.980 1.00 0.00 C ATOM 111 CD PRO A 180 -5.390 -6.710 2.860 1.00 0.00 C ATOM 0 HA PRO A 180 -4.996 -4.908 0.422 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.481 -4.850 2.299 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.467 -5.351 0.619 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -7.474 -7.241 2.529 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -6.455 -7.472 1.122 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -5.663 -6.627 3.912 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -4.759 -7.594 2.763 1.00 0.00 H new ATOM 119 N THR A 181 -5.342 -2.510 2.458 1.00 0.00 N ATOM 120 CA THR A 181 -5.375 -1.013 2.550 1.00 0.00 C ATOM 121 C THR A 181 -4.152 -0.291 1.894 1.00 0.00 C ATOM 122 O THR A 181 -4.380 0.505 0.975 1.00 0.00 O ATOM 123 CB THR A 181 -5.795 -0.490 3.961 1.00 0.00 C ATOM 124 OG1 THR A 181 -4.857 -0.721 5.168 1.00 0.00 O ATOM 125 CG2 THR A 181 -7.065 -1.039 4.285 1.00 0.00 C ATOM 0 H THR A 181 -5.115 -2.960 3.345 1.00 0.00 H new ATOM 0 HA THR A 181 -6.195 -0.704 1.902 1.00 0.00 H new ATOM 0 HB THR A 181 -5.772 0.592 3.830 1.00 0.00 H new ATOM 0 HG1 THR A 181 -5.260 -0.335 5.974 1.00 0.00 H new ATOM 0 HG21 THR A 181 -7.375 -0.684 5.268 1.00 0.00 H new ATOM 0 HG22 THR A 181 -7.797 -0.727 3.540 1.00 0.00 H new ATOM 0 HG23 THR A 181 -6.999 -2.127 4.296 1.00 0.00 H new ATOM 133 N CYS A 182 -2.902 -0.563 2.349 1.00 0.00 N ATOM 134 CA CYS A 182 -1.670 0.073 1.794 1.00 0.00 C ATOM 135 C CYS A 182 -1.278 -0.159 0.307 1.00 0.00 C ATOM 136 O CYS A 182 -0.512 0.657 -0.219 1.00 0.00 O ATOM 137 CB CYS A 182 -0.484 -0.268 2.706 1.00 0.00 C ATOM 138 SG CYS A 182 -0.098 -2.030 2.685 1.00 0.00 S ATOM 0 H CYS A 182 -2.716 -1.223 3.104 1.00 0.00 H new ATOM 0 HA CYS A 182 -1.935 1.130 1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 182 0.392 0.298 2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.711 0.041 3.726 1.00 0.00 H new ATOM 143 N TRP A 183 -1.769 -1.236 -0.344 1.00 0.00 N ATOM 144 CA TRP A 183 -1.475 -1.566 -1.775 1.00 0.00 C ATOM 145 C TRP A 183 -2.145 -0.628 -2.836 1.00 0.00 C ATOM 146 O TRP A 183 -1.419 -0.116 -3.696 1.00 0.00 O ATOM 147 CB TRP A 183 -1.671 -3.102 -2.053 1.00 0.00 C ATOM 148 CG TRP A 183 -0.381 -3.847 -2.423 1.00 0.00 C ATOM 149 CD1 TRP A 183 0.400 -4.557 -1.495 1.00 0.00 C ATOM 150 CD2 TRP A 183 0.313 -3.921 -3.627 1.00 0.00 C ATOM 151 NE1 TRP A 183 1.570 -5.067 -2.076 1.00 0.00 N ATOM 152 CE2 TRP A 183 1.490 -4.665 -3.396 1.00 0.00 C ATOM 153 CE3 TRP A 183 0.044 -3.392 -4.905 1.00 0.00 C ATOM 154 CZ2 TRP A 183 2.406 -4.885 -4.428 1.00 0.00 C ATOM 155 CZ3 TRP A 183 0.963 -3.629 -5.915 1.00 0.00 C ATOM 156 CH2 TRP A 183 2.124 -4.362 -5.681 1.00 0.00 C ATOM 0 H TRP A 183 -2.387 -1.913 0.104 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.418 -1.344 -1.918 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -2.104 -3.567 -1.167 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.392 -3.224 -2.862 1.00 0.00 H new ATOM 0 HD1 TRP A 183 0.131 -4.694 -0.458 1.00 0.00 H new ATOM 0 HE1 TRP A 183 2.309 -5.609 -1.628 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -0.852 -2.819 -5.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 3.311 -5.448 -4.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 0.775 -3.237 -6.904 1.00 0.00 H new ATOM 0 HH2 TRP A 183 2.818 -4.526 -6.492 1.00 0.00 H new ATOM 167 N ALA A 184 -3.485 -0.426 -2.779 1.00 0.00 N ATOM 168 CA ALA A 184 -4.244 0.414 -3.745 1.00 0.00 C ATOM 169 C ALA A 184 -4.035 1.957 -3.662 1.00 0.00 C ATOM 170 O ALA A 184 -3.692 2.541 -4.695 1.00 0.00 O ATOM 171 CB ALA A 184 -5.714 -0.043 -3.738 1.00 0.00 C ATOM 0 H ALA A 184 -4.074 -0.843 -2.058 1.00 0.00 H new ATOM 0 HA ALA A 184 -3.811 0.235 -4.729 1.00 0.00 H new ATOM 0 HB1 ALA A 184 -6.287 0.562 -4.441 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -5.771 -1.091 -4.032 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -6.127 0.076 -2.736 1.00 0.00 H new ATOM 177 N ILE A 185 -4.252 2.602 -2.486 1.00 0.00 N ATOM 178 CA ILE A 185 -4.094 4.074 -2.296 1.00 0.00 C ATOM 179 C ILE A 185 -3.761 4.130 -0.770 1.00 0.00 C ATOM 180 O ILE A 185 -4.660 3.946 0.060 1.00 0.00 O ATOM 181 CB ILE A 185 -5.328 5.007 -2.713 1.00 0.00 C ATOM 182 CG1 ILE A 185 -6.022 4.742 -4.112 1.00 0.00 C ATOM 183 CG2 ILE A 185 -4.948 6.527 -2.648 1.00 0.00 C ATOM 184 CD1 ILE A 185 -7.055 3.600 -4.154 1.00 0.00 C ATOM 0 H ILE A 185 -4.543 2.116 -1.638 1.00 0.00 H new ATOM 0 HA ILE A 185 -3.341 4.492 -2.965 1.00 0.00 H new ATOM 0 HB ILE A 185 -6.068 4.724 -1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 185 -6.514 5.661 -4.430 1.00 0.00 H new ATOM 0 HG13 ILE A 185 -5.244 4.527 -4.845 1.00 0.00 H new ATOM 0 HG21 ILE A 185 -5.809 7.130 -2.937 1.00 0.00 H new ATOM 0 HG22 ILE A 185 -4.650 6.784 -1.632 1.00 0.00 H new ATOM 0 HG23 ILE A 185 -4.121 6.725 -3.330 1.00 0.00 H new ATOM 0 HD11 ILE A 185 -7.461 3.514 -5.162 1.00 0.00 H new ATOM 0 HD12 ILE A 185 -6.573 2.663 -3.876 1.00 0.00 H new ATOM 0 HD13 ILE A 185 -7.863 3.814 -3.454 1.00 0.00 H new ATOM 196 N CYS A 186 -2.480 4.391 -0.453 1.00 0.00 N ATOM 197 CA CYS A 186 -1.977 4.531 0.934 1.00 0.00 C ATOM 198 C CYS A 186 -1.963 6.041 1.270 1.00 0.00 C ATOM 199 O CYS A 186 -1.179 6.806 0.692 1.00 0.00 O ATOM 200 CB CYS A 186 -0.585 3.895 1.080 1.00 0.00 C ATOM 201 SG CYS A 186 0.622 4.645 -0.035 1.00 0.00 S ATOM 0 H CYS A 186 -1.753 4.513 -1.158 1.00 0.00 H new ATOM 0 HA CYS A 186 -2.624 4.005 1.636 1.00 0.00 H new ATOM 0 HB2 CYS A 186 -0.243 4.003 2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 186 -0.652 2.826 0.876 1.00 0.00 H new ATOM 206 N LYS A 187 -2.874 6.441 2.179 1.00 0.00 N ATOM 207 CA LYS A 187 -3.033 7.844 2.642 1.00 0.00 C ATOM 208 C LYS A 187 -2.293 7.938 3.989 1.00 0.00 C ATOM 209 O LYS A 187 -2.696 7.262 4.962 1.00 0.00 O ATOM 210 CB LYS A 187 -4.550 8.185 2.710 1.00 0.00 C ATOM 211 CG LYS A 187 -4.914 9.685 2.865 1.00 0.00 C ATOM 212 CD LYS A 187 -6.430 9.960 2.967 1.00 0.00 C ATOM 213 CE LYS A 187 -6.773 11.451 3.117 1.00 0.00 C ATOM 214 NZ LYS A 187 -8.231 11.634 3.209 1.00 0.00 N ATOM 215 OXT LYS A 187 -1.300 8.694 4.068 1.00 0.00 O ATOM 0 H LYS A 187 -3.530 5.796 2.620 1.00 0.00 H new ATOM 0 HA LYS A 187 -2.602 8.583 1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 187 -5.025 7.810 1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 187 -4.985 7.640 3.547 1.00 0.00 H new ATOM 0 HG2 LYS A 187 -4.424 10.076 3.757 1.00 0.00 H new ATOM 0 HG3 LYS A 187 -4.513 10.235 2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 187 -6.923 9.570 2.077 1.00 0.00 H new ATOM 0 HD3 LYS A 187 -6.834 9.415 3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 187 -6.292 11.854 4.009 1.00 0.00 H new ATOM 0 HE3 LYS A 187 -6.383 12.008 2.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 -8.448 12.646 3.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 -8.682 11.268 2.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 -8.594 11.118 4.036 1.00 0.00 H new TER 229 LYS A 187