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 31:sc= 0.198 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) 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 5.143 3.475 -6.596 1.00 0.00 N ATOM 2 CA PRO A 172 5.497 2.356 -5.700 1.00 0.00 C ATOM 3 C PRO A 172 5.334 2.753 -4.219 1.00 0.00 C ATOM 4 O PRO A 172 5.855 3.799 -3.811 1.00 0.00 O ATOM 5 CB PRO A 172 6.946 2.027 -6.078 1.00 0.00 C ATOM 6 CG PRO A 172 7.006 2.334 -7.571 1.00 0.00 C ATOM 7 CD PRO A 172 6.102 3.555 -7.715 1.00 0.00 C ATOM 0 HA PRO A 172 4.847 1.488 -5.816 1.00 0.00 H new ATOM 0 HB2 PRO A 172 7.655 2.634 -5.515 1.00 0.00 H new ATOM 0 HB3 PRO A 172 7.187 0.984 -5.873 1.00 0.00 H new ATOM 0 HG2 PRO A 172 8.024 2.547 -7.897 1.00 0.00 H new ATOM 0 HG3 PRO A 172 6.648 1.496 -8.169 1.00 0.00 H new ATOM 0 HD2 PRO A 172 6.680 4.478 -7.670 1.00 0.00 H new ATOM 0 HD3 PRO A 172 5.585 3.549 -8.675 1.00 0.00 H new ATOM 16 N CYS A 173 4.629 1.903 -3.447 1.00 0.00 N ATOM 17 CA CYS A 173 4.369 2.115 -2.003 1.00 0.00 C ATOM 18 C CYS A 173 4.885 0.850 -1.273 1.00 0.00 C ATOM 19 O CYS A 173 4.257 -0.217 -1.339 1.00 0.00 O ATOM 20 CB CYS A 173 2.866 2.372 -1.820 1.00 0.00 C ATOM 21 SG CYS A 173 2.498 2.658 -0.083 1.00 0.00 S ATOM 0 H CYS A 173 4.219 1.042 -3.808 1.00 0.00 H new ATOM 0 HA CYS A 173 4.883 2.980 -1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 173 2.562 3.235 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 173 2.296 1.518 -2.185 1.00 0.00 H new ATOM 26 N SER A 174 6.063 0.990 -0.632 1.00 0.00 N ATOM 27 CA SER A 174 6.745 -0.109 0.109 1.00 0.00 C ATOM 28 C SER A 174 6.110 -0.571 1.455 1.00 0.00 C ATOM 29 O SER A 174 5.976 -1.787 1.634 1.00 0.00 O ATOM 30 CB SER A 174 8.247 0.226 0.211 1.00 0.00 C ATOM 31 OG SER A 174 8.960 -0.868 0.771 1.00 0.00 O ATOM 0 H SER A 174 6.577 1.871 -0.609 1.00 0.00 H new ATOM 0 HA SER A 174 6.596 -1.011 -0.484 1.00 0.00 H new ATOM 0 HB2 SER A 174 8.642 0.459 -0.778 1.00 0.00 H new ATOM 0 HB3 SER A 174 8.387 1.114 0.827 1.00 0.00 H new ATOM 0 HG SER A 174 9.912 -0.643 0.829 1.00 0.00 H new ATOM 37 N ILE A 175 5.762 0.355 2.384 1.00 0.00 N ATOM 38 CA ILE A 175 5.167 0.040 3.734 1.00 0.00 C ATOM 39 C ILE A 175 3.665 -0.446 3.703 1.00 0.00 C ATOM 40 O ILE A 175 2.795 0.180 4.323 1.00 0.00 O ATOM 41 CB ILE A 175 5.585 1.129 4.828 1.00 0.00 C ATOM 42 CG1 ILE A 175 5.466 0.693 6.345 1.00 0.00 C ATOM 43 CG2 ILE A 175 4.901 2.523 4.641 1.00 0.00 C ATOM 44 CD1 ILE A 175 6.469 -0.348 6.887 1.00 0.00 C ATOM 0 H ILE A 175 5.883 1.356 2.228 1.00 0.00 H new ATOM 0 HA ILE A 175 5.632 -0.876 4.097 1.00 0.00 H new ATOM 0 HB ILE A 175 6.650 1.219 4.615 1.00 0.00 H new ATOM 0 HG12 ILE A 175 5.555 1.591 6.957 1.00 0.00 H new ATOM 0 HG13 ILE A 175 4.461 0.299 6.500 1.00 0.00 H new ATOM 0 HG21 ILE A 175 5.239 3.202 5.424 1.00 0.00 H new ATOM 0 HG22 ILE A 175 5.168 2.931 3.666 1.00 0.00 H new ATOM 0 HG23 ILE A 175 3.819 2.408 4.702 1.00 0.00 H new ATOM 0 HD11 ILE A 175 6.259 -0.542 7.939 1.00 0.00 H new ATOM 0 HD12 ILE A 175 6.374 -1.274 6.321 1.00 0.00 H new ATOM 0 HD13 ILE A 175 7.484 0.037 6.785 1.00 0.00 H new ATOM 56 N CYS A 176 3.407 -1.562 2.986 1.00 0.00 N ATOM 57 CA CYS A 176 2.080 -2.227 2.865 1.00 0.00 C ATOM 58 C CYS A 176 2.426 -3.713 2.589 1.00 0.00 C ATOM 59 O CYS A 176 2.785 -4.085 1.464 1.00 0.00 O ATOM 60 CB CYS A 176 1.171 -1.598 1.785 1.00 0.00 C ATOM 61 SG CYS A 176 0.751 0.067 2.339 1.00 0.00 S ATOM 0 H CYS A 176 4.135 -2.043 2.458 1.00 0.00 H new ATOM 0 HA CYS A 176 1.482 -2.108 3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 176 1.683 -1.565 0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 176 0.270 -2.195 1.646 1.00 0.00 H new ATOM 66 N SER A 177 2.386 -4.528 3.668 1.00 0.00 N ATOM 67 CA SER A 177 2.704 -5.979 3.655 1.00 0.00 C ATOM 68 C SER A 177 1.825 -6.675 4.717 1.00 0.00 C ATOM 69 O SER A 177 1.774 -6.246 5.875 1.00 0.00 O ATOM 70 CB SER A 177 4.188 -6.243 3.983 1.00 0.00 C ATOM 71 OG SER A 177 4.544 -5.685 5.243 1.00 0.00 O ATOM 0 H SER A 177 2.126 -4.190 4.594 1.00 0.00 H new ATOM 0 HA SER A 177 2.508 -6.369 2.656 1.00 0.00 H new ATOM 0 HB2 SER A 177 4.376 -7.317 3.992 1.00 0.00 H new ATOM 0 HB3 SER A 177 4.817 -5.816 3.202 1.00 0.00 H new ATOM 0 HG SER A 177 3.764 -5.691 5.836 1.00 0.00 H new ATOM 77 N ASN A 178 1.167 -7.787 4.310 1.00 0.00 N ATOM 78 CA ASN A 178 0.246 -8.644 5.132 1.00 0.00 C ATOM 79 C ASN A 178 -1.138 -7.954 5.177 1.00 0.00 C ATOM 80 O ASN A 178 -1.264 -6.880 5.774 1.00 0.00 O ATOM 81 CB ASN A 178 0.679 -9.106 6.556 1.00 0.00 C ATOM 82 CG ASN A 178 1.969 -9.944 6.588 1.00 0.00 C ATOM 83 OD1 ASN A 178 3.069 -9.400 6.659 1.00 0.00 O ATOM 84 ND2 ASN A 178 1.868 -11.265 6.535 1.00 0.00 N ATOM 0 H ASN A 178 1.261 -8.137 3.356 1.00 0.00 H new ATOM 0 HA ASN A 178 0.251 -9.599 4.607 1.00 0.00 H new ATOM 0 HB2 ASN A 178 0.816 -8.226 7.184 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -0.130 -9.689 6.997 1.00 0.00 H new ATOM 0 HD21 ASN A 178 2.709 -11.842 6.553 1.00 0.00 H new ATOM 0 HD22 ASN A 178 0.949 -11.704 6.476 1.00 0.00 H new ATOM 91 N ASN A 179 -2.158 -8.578 4.531 1.00 0.00 N ATOM 92 CA ASN A 179 -3.568 -8.082 4.406 1.00 0.00 C ATOM 93 C ASN A 179 -3.599 -6.897 3.361 1.00 0.00 C ATOM 94 O ASN A 179 -3.106 -5.845 3.794 1.00 0.00 O ATOM 95 CB ASN A 179 -4.380 -7.771 5.701 1.00 0.00 C ATOM 96 CG ASN A 179 -4.611 -8.982 6.618 1.00 0.00 C ATOM 97 OD1 ASN A 179 -5.571 -9.731 6.444 1.00 0.00 O ATOM 98 ND2 ASN A 179 -3.749 -9.200 7.600 1.00 0.00 N ATOM 0 H ASN A 179 -2.023 -9.474 4.063 1.00 0.00 H new ATOM 0 HA ASN A 179 -4.128 -8.948 4.053 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -3.857 -6.999 6.265 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -5.348 -7.357 5.417 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -3.877 -9.997 8.223 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.957 -8.571 7.733 1.00 0.00 H new ATOM 105 N PRO A 180 -4.104 -6.932 2.063 1.00 0.00 N ATOM 106 CA PRO A 180 -4.053 -5.756 1.151 1.00 0.00 C ATOM 107 C PRO A 180 -5.108 -4.666 1.516 1.00 0.00 C ATOM 108 O PRO A 180 -6.311 -4.868 1.307 1.00 0.00 O ATOM 109 CB PRO A 180 -4.218 -6.370 -0.253 1.00 0.00 C ATOM 110 CG PRO A 180 -4.993 -7.669 -0.054 1.00 0.00 C ATOM 111 CD PRO A 180 -4.514 -8.151 1.310 1.00 0.00 C ATOM 0 HA PRO A 180 -3.120 -5.197 1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -4.756 -5.692 -0.915 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -3.248 -6.561 -0.712 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -6.070 -7.502 -0.067 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -4.773 -8.394 -0.838 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -5.307 -8.684 1.835 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -3.679 -8.844 1.207 1.00 0.00 H new ATOM 119 N THR A 181 -4.622 -3.544 2.090 1.00 0.00 N ATOM 120 CA THR A 181 -5.456 -2.370 2.501 1.00 0.00 C ATOM 121 C THR A 181 -4.763 -1.045 2.048 1.00 0.00 C ATOM 122 O THR A 181 -5.268 -0.439 1.094 1.00 0.00 O ATOM 123 CB THR A 181 -6.057 -2.453 3.945 1.00 0.00 C ATOM 124 OG1 THR A 181 -5.103 -2.407 5.155 1.00 0.00 O ATOM 125 CG2 THR A 181 -6.809 -3.655 4.033 1.00 0.00 C ATOM 0 H THR A 181 -3.629 -3.417 2.288 1.00 0.00 H new ATOM 0 HA THR A 181 -6.399 -2.387 1.954 1.00 0.00 H new ATOM 0 HB THR A 181 -6.629 -1.530 4.036 1.00 0.00 H new ATOM 0 HG1 THR A 181 -5.623 -2.467 5.984 1.00 0.00 H new ATOM 0 HG21 THR A 181 -7.241 -3.742 5.030 1.00 0.00 H new ATOM 0 HG22 THR A 181 -7.608 -3.640 3.291 1.00 0.00 H new ATOM 0 HG23 THR A 181 -6.156 -4.507 3.846 1.00 0.00 H new ATOM 133 N CYS A 182 -3.647 -0.609 2.689 1.00 0.00 N ATOM 134 CA CYS A 182 -2.912 0.629 2.292 1.00 0.00 C ATOM 135 C CYS A 182 -2.102 0.638 0.962 1.00 0.00 C ATOM 136 O CYS A 182 -1.676 1.720 0.542 1.00 0.00 O ATOM 137 CB CYS A 182 -2.031 1.081 3.464 1.00 0.00 C ATOM 138 SG CYS A 182 -0.622 -0.001 3.803 1.00 0.00 S ATOM 0 H CYS A 182 -3.233 -1.095 3.485 1.00 0.00 H new ATOM 0 HA CYS A 182 -3.712 1.331 2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -1.661 2.085 3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -2.647 1.147 4.361 1.00 0.00 H new ATOM 143 N TRP A 183 -1.935 -0.523 0.294 1.00 0.00 N ATOM 144 CA TRP A 183 -1.146 -0.676 -0.968 1.00 0.00 C ATOM 145 C TRP A 183 -1.583 0.169 -2.212 1.00 0.00 C ATOM 146 O TRP A 183 -0.693 0.728 -2.864 1.00 0.00 O ATOM 147 CB TRP A 183 -0.988 -2.194 -1.293 1.00 0.00 C ATOM 148 CG TRP A 183 0.272 -2.540 -2.105 1.00 0.00 C ATOM 149 CD1 TRP A 183 1.427 -3.100 -1.533 1.00 0.00 C ATOM 150 CD2 TRP A 183 0.574 -2.362 -3.451 1.00 0.00 C ATOM 151 NE1 TRP A 183 2.449 -3.270 -2.474 1.00 0.00 N ATOM 152 CE2 TRP A 183 1.897 -2.809 -3.654 1.00 0.00 C ATOM 153 CE3 TRP A 183 -0.173 -1.837 -4.523 1.00 0.00 C ATOM 154 CZ2 TRP A 183 2.486 -2.738 -4.920 1.00 0.00 C ATOM 155 CZ3 TRP A 183 0.429 -1.779 -5.770 1.00 0.00 C ATOM 156 CH2 TRP A 183 1.734 -2.222 -5.965 1.00 0.00 C ATOM 0 H TRP A 183 -2.347 -1.400 0.613 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.179 -0.222 -0.750 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -0.968 -2.754 -0.358 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -1.866 -2.528 -1.846 1.00 0.00 H new ATOM 0 HD1 TRP A 183 1.516 -3.368 -0.490 1.00 0.00 H new ATOM 0 HE1 TRP A 183 3.385 -3.647 -2.324 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.185 -1.490 -4.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 3.499 -3.076 -5.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -0.126 -1.382 -6.607 1.00 0.00 H new ATOM 0 HH2 TRP A 183 2.170 -2.163 -6.951 1.00 0.00 H new ATOM 167 N ALA A 184 -2.897 0.245 -2.521 1.00 0.00 N ATOM 168 CA ALA A 184 -3.435 1.004 -3.684 1.00 0.00 C ATOM 169 C ALA A 184 -3.401 2.556 -3.656 1.00 0.00 C ATOM 170 O ALA A 184 -3.240 3.132 -4.736 1.00 0.00 O ATOM 171 CB ALA A 184 -4.855 0.497 -3.967 1.00 0.00 C ATOM 0 H ALA A 184 -3.621 -0.218 -1.972 1.00 0.00 H new ATOM 0 HA ALA A 184 -2.727 0.796 -4.486 1.00 0.00 H new ATOM 0 HB1 ALA A 184 -5.272 1.038 -4.816 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -4.822 -0.568 -4.196 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -5.481 0.660 -3.090 1.00 0.00 H new ATOM 177 N ILE A 185 -3.568 3.221 -2.484 1.00 0.00 N ATOM 178 CA ILE A 185 -3.588 4.711 -2.343 1.00 0.00 C ATOM 179 C ILE A 185 -2.919 5.030 -0.970 1.00 0.00 C ATOM 180 O ILE A 185 -3.604 5.009 0.058 1.00 0.00 O ATOM 181 CB ILE A 185 -5.008 5.382 -2.634 1.00 0.00 C ATOM 182 CG1 ILE A 185 -4.945 6.946 -2.890 1.00 0.00 C ATOM 183 CG2 ILE A 185 -6.169 4.986 -1.652 1.00 0.00 C ATOM 184 CD1 ILE A 185 -5.963 7.593 -3.862 1.00 0.00 C ATOM 0 H ILE A 185 -3.695 2.736 -1.595 1.00 0.00 H new ATOM 0 HA ILE A 185 -3.006 5.194 -3.128 1.00 0.00 H new ATOM 0 HB ILE A 185 -5.287 4.921 -3.582 1.00 0.00 H new ATOM 0 HG12 ILE A 185 -5.052 7.441 -1.925 1.00 0.00 H new ATOM 0 HG13 ILE A 185 -3.946 7.178 -3.258 1.00 0.00 H new ATOM 0 HG21 ILE A 185 -7.084 5.500 -1.945 1.00 0.00 H new ATOM 0 HG22 ILE A 185 -6.329 3.909 -1.693 1.00 0.00 H new ATOM 0 HG23 ILE A 185 -5.900 5.274 -0.636 1.00 0.00 H new ATOM 0 HD11 ILE A 185 -5.779 8.666 -3.921 1.00 0.00 H new ATOM 0 HD12 ILE A 185 -5.852 7.151 -4.852 1.00 0.00 H new ATOM 0 HD13 ILE A 185 -6.975 7.418 -3.498 1.00 0.00 H new ATOM 196 N CYS A 186 -1.602 5.313 -1.005 1.00 0.00 N ATOM 197 CA CYS A 186 -0.795 5.675 0.183 1.00 0.00 C ATOM 198 C CYS A 186 -0.787 7.219 0.295 1.00 0.00 C ATOM 199 O CYS A 186 -0.316 7.911 -0.617 1.00 0.00 O ATOM 200 CB CYS A 186 0.633 5.133 0.027 1.00 0.00 C ATOM 201 SG CYS A 186 0.625 3.335 0.082 1.00 0.00 S ATOM 0 H CYS A 186 -1.060 5.297 -1.869 1.00 0.00 H new ATOM 0 HA CYS A 186 -1.220 5.240 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 186 1.058 5.473 -0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 186 1.268 5.526 0.822 1.00 0.00 H new ATOM 206 N LYS A 187 -1.347 7.716 1.412 1.00 0.00 N ATOM 207 CA LYS A 187 -1.444 9.170 1.721 1.00 0.00 C ATOM 208 C LYS A 187 -1.172 9.301 3.227 1.00 0.00 C ATOM 209 O LYS A 187 -1.931 8.738 4.050 1.00 0.00 O ATOM 210 CB LYS A 187 -2.815 9.800 1.337 1.00 0.00 C ATOM 211 CG LYS A 187 -3.044 10.053 -0.176 1.00 0.00 C ATOM 212 CD LYS A 187 -4.427 10.654 -0.511 1.00 0.00 C ATOM 213 CE LYS A 187 -4.637 10.907 -2.012 1.00 0.00 C ATOM 214 NZ LYS A 187 -5.973 11.475 -2.255 1.00 0.00 N ATOM 215 OXT LYS A 187 -0.184 9.976 3.591 1.00 0.00 O ATOM 0 H LYS A 187 -1.751 7.123 2.137 1.00 0.00 H new ATOM 0 HA LYS A 187 -0.719 9.722 1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 187 -3.608 9.146 1.700 1.00 0.00 H new ATOM 0 HB3 LYS A 187 -2.917 10.749 1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 187 -2.269 10.726 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 187 -2.929 9.111 -0.713 1.00 0.00 H new ATOM 0 HD2 LYS A 187 -5.204 9.979 -0.152 1.00 0.00 H new ATOM 0 HD3 LYS A 187 -4.546 11.594 0.028 1.00 0.00 H new ATOM 0 HE2 LYS A 187 -3.872 11.589 -2.383 1.00 0.00 H new ATOM 0 HE3 LYS A 187 -4.526 9.973 -2.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 -6.100 11.640 -3.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 -6.699 10.811 -1.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 -6.065 12.376 -1.744 1.00 0.00 H new TER 229 LYS A 187