USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 173 CYS SG : rot 42:sc= 0.224 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= -0.347 X(o=-0.35,f=-0.39) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 7.501 6.820 0.596 1.00 0.00 N ATOM 2 CA PRO A 172 7.305 5.616 -0.238 1.00 0.00 C ATOM 3 C PRO A 172 6.620 4.489 0.560 1.00 0.00 C ATOM 4 O PRO A 172 7.077 4.164 1.662 1.00 0.00 O ATOM 5 CB PRO A 172 8.720 5.249 -0.705 1.00 0.00 C ATOM 6 CG PRO A 172 9.425 6.597 -0.804 1.00 0.00 C ATOM 7 CD PRO A 172 8.847 7.379 0.372 1.00 0.00 C ATOM 0 HA PRO A 172 6.640 5.785 -1.085 1.00 0.00 H new ATOM 0 HB2 PRO A 172 9.217 4.587 0.004 1.00 0.00 H new ATOM 0 HB3 PRO A 172 8.704 4.733 -1.665 1.00 0.00 H new ATOM 0 HG2 PRO A 172 10.507 6.492 -0.725 1.00 0.00 H new ATOM 0 HG3 PRO A 172 9.221 7.090 -1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 172 9.470 7.269 1.260 1.00 0.00 H new ATOM 0 HD3 PRO A 172 8.797 8.444 0.148 1.00 0.00 H new ATOM 16 N CYS A 173 5.549 3.912 -0.022 1.00 0.00 N ATOM 17 CA CYS A 173 4.765 2.809 0.600 1.00 0.00 C ATOM 18 C CYS A 173 5.390 1.413 0.285 1.00 0.00 C ATOM 19 O CYS A 173 4.929 0.677 -0.601 1.00 0.00 O ATOM 20 CB CYS A 173 3.295 2.966 0.152 1.00 0.00 C ATOM 21 SG CYS A 173 3.153 2.726 -1.633 1.00 0.00 S ATOM 0 H CYS A 173 5.198 4.193 -0.937 1.00 0.00 H new ATOM 0 HA CYS A 173 4.795 2.871 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 173 2.670 2.242 0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 173 2.929 3.956 0.423 1.00 0.00 H new ATOM 0 HG CYS A 173 3.894 1.722 -1.996 1.00 0.00 H new ATOM 26 N SER A 174 6.488 1.088 1.010 1.00 0.00 N ATOM 27 CA SER A 174 7.228 -0.199 0.876 1.00 0.00 C ATOM 28 C SER A 174 6.507 -1.446 1.481 1.00 0.00 C ATOM 29 O SER A 174 6.209 -2.375 0.724 1.00 0.00 O ATOM 30 CB SER A 174 8.697 0.021 1.295 1.00 0.00 C ATOM 31 OG SER A 174 9.440 -1.169 1.078 1.00 0.00 O ATOM 0 H SER A 174 6.890 1.712 1.709 1.00 0.00 H new ATOM 0 HA SER A 174 7.237 -0.491 -0.174 1.00 0.00 H new ATOM 0 HB2 SER A 174 9.130 0.841 0.722 1.00 0.00 H new ATOM 0 HB3 SER A 174 8.747 0.306 2.346 1.00 0.00 H new ATOM 0 HG SER A 174 10.372 -1.025 1.343 1.00 0.00 H new ATOM 37 N ILE A 175 6.251 -1.467 2.814 1.00 0.00 N ATOM 38 CA ILE A 175 5.574 -2.589 3.553 1.00 0.00 C ATOM 39 C ILE A 175 4.029 -2.644 3.253 1.00 0.00 C ATOM 40 O ILE A 175 3.217 -2.294 4.118 1.00 0.00 O ATOM 41 CB ILE A 175 6.045 -2.687 5.075 1.00 0.00 C ATOM 42 CG1 ILE A 175 5.769 -4.095 5.755 1.00 0.00 C ATOM 43 CG2 ILE A 175 5.583 -1.493 5.984 1.00 0.00 C ATOM 44 CD1 ILE A 175 6.712 -4.598 6.875 1.00 0.00 C ATOM 0 H ILE A 175 6.511 -0.694 3.427 1.00 0.00 H new ATOM 0 HA ILE A 175 5.920 -3.542 3.154 1.00 0.00 H new ATOM 0 HB ILE A 175 7.128 -2.595 4.999 1.00 0.00 H new ATOM 0 HG12 ILE A 175 4.760 -4.067 6.166 1.00 0.00 H new ATOM 0 HG13 ILE A 175 5.771 -4.846 4.965 1.00 0.00 H new ATOM 0 HG21 ILE A 175 5.949 -1.646 6.999 1.00 0.00 H new ATOM 0 HG22 ILE A 175 5.985 -0.559 5.590 1.00 0.00 H new ATOM 0 HG23 ILE A 175 4.494 -1.444 5.994 1.00 0.00 H new ATOM 0 HD11 ILE A 175 6.375 -5.574 7.224 1.00 0.00 H new ATOM 0 HD12 ILE A 175 7.727 -4.682 6.486 1.00 0.00 H new ATOM 0 HD13 ILE A 175 6.700 -3.892 7.705 1.00 0.00 H new ATOM 56 N CYS A 176 3.680 -3.079 2.024 1.00 0.00 N ATOM 57 CA CYS A 176 2.270 -3.237 1.560 1.00 0.00 C ATOM 58 C CYS A 176 2.157 -4.617 0.842 1.00 0.00 C ATOM 59 O CYS A 176 2.305 -4.733 -0.382 1.00 0.00 O ATOM 60 CB CYS A 176 1.844 -2.033 0.694 1.00 0.00 C ATOM 61 SG CYS A 176 1.953 -0.505 1.658 1.00 0.00 S ATOM 0 H CYS A 176 4.367 -3.334 1.315 1.00 0.00 H new ATOM 0 HA CYS A 176 1.570 -3.239 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 176 2.483 -1.964 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 176 0.824 -2.175 0.336 1.00 0.00 H new ATOM 66 N SER A 177 1.946 -5.677 1.664 1.00 0.00 N ATOM 67 CA SER A 177 1.815 -7.108 1.224 1.00 0.00 C ATOM 68 C SER A 177 0.891 -8.012 2.097 1.00 0.00 C ATOM 69 O SER A 177 0.198 -8.850 1.510 1.00 0.00 O ATOM 70 CB SER A 177 3.193 -7.791 1.053 1.00 0.00 C ATOM 71 OG SER A 177 3.853 -7.862 2.308 1.00 0.00 O ATOM 0 H SER A 177 1.859 -5.568 2.674 1.00 0.00 H new ATOM 0 HA SER A 177 1.314 -7.019 0.260 1.00 0.00 H new ATOM 0 HB2 SER A 177 3.064 -8.792 0.642 1.00 0.00 H new ATOM 0 HB3 SER A 177 3.801 -7.231 0.343 1.00 0.00 H new ATOM 0 HG SER A 177 4.724 -8.297 2.195 1.00 0.00 H new ATOM 77 N ASN A 178 0.904 -7.873 3.447 1.00 0.00 N ATOM 78 CA ASN A 178 0.081 -8.659 4.396 1.00 0.00 C ATOM 79 C ASN A 178 -1.172 -7.806 4.690 1.00 0.00 C ATOM 80 O ASN A 178 -1.059 -6.739 5.300 1.00 0.00 O ATOM 81 CB ASN A 178 0.886 -9.070 5.660 1.00 0.00 C ATOM 82 CG ASN A 178 1.458 -7.981 6.596 1.00 0.00 C ATOM 83 OD1 ASN A 178 0.851 -7.634 7.609 1.00 0.00 O ATOM 84 ND2 ASN A 178 2.619 -7.433 6.276 1.00 0.00 N ATOM 0 H ASN A 178 1.503 -7.193 3.916 1.00 0.00 H new ATOM 0 HA ASN A 178 -0.225 -9.615 3.971 1.00 0.00 H new ATOM 0 HB2 ASN A 178 0.241 -9.710 6.262 1.00 0.00 H new ATOM 0 HB3 ASN A 178 1.723 -9.684 5.327 1.00 0.00 H new ATOM 0 HD21 ASN A 178 3.024 -6.711 6.872 1.00 0.00 H new ATOM 0 HD22 ASN A 178 3.109 -7.732 5.433 1.00 0.00 H new ATOM 91 N ASN A 179 -2.333 -8.295 4.203 1.00 0.00 N ATOM 92 CA ASN A 179 -3.684 -7.664 4.301 1.00 0.00 C ATOM 93 C ASN A 179 -3.765 -6.390 3.375 1.00 0.00 C ATOM 94 O ASN A 179 -3.106 -5.440 3.816 1.00 0.00 O ATOM 95 CB ASN A 179 -4.344 -7.507 5.697 1.00 0.00 C ATOM 96 CG ASN A 179 -3.641 -6.552 6.670 1.00 0.00 C ATOM 97 OD1 ASN A 179 -3.818 -5.338 6.601 1.00 0.00 O ATOM 98 ND2 ASN A 179 -2.837 -7.069 7.587 1.00 0.00 N ATOM 0 H ASN A 179 -2.364 -9.184 3.705 1.00 0.00 H new ATOM 0 HA ASN A 179 -4.356 -8.429 3.913 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -5.368 -7.161 5.556 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -4.401 -8.491 6.163 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -2.356 -6.458 8.247 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.699 -8.079 7.633 1.00 0.00 H new ATOM 105 N PRO A 180 -4.481 -6.250 2.188 1.00 0.00 N ATOM 106 CA PRO A 180 -4.437 -5.011 1.363 1.00 0.00 C ATOM 107 C PRO A 180 -5.154 -3.787 2.012 1.00 0.00 C ATOM 108 O PRO A 180 -6.378 -3.806 2.194 1.00 0.00 O ATOM 109 CB PRO A 180 -5.038 -5.437 0.009 1.00 0.00 C ATOM 110 CG PRO A 180 -5.926 -6.640 0.312 1.00 0.00 C ATOM 111 CD PRO A 180 -5.189 -7.332 1.451 1.00 0.00 C ATOM 0 HA PRO A 180 -3.419 -4.636 1.257 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -5.615 -4.626 -0.436 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -4.255 -5.698 -0.702 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -6.930 -6.336 0.607 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -6.032 -7.292 -0.555 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -5.884 -7.860 2.104 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -4.485 -8.072 1.070 1.00 0.00 H new ATOM 119 N THR A 181 -4.347 -2.764 2.358 1.00 0.00 N ATOM 120 CA THR A 181 -4.817 -1.476 2.956 1.00 0.00 C ATOM 121 C THR A 181 -4.002 -0.349 2.235 1.00 0.00 C ATOM 122 O THR A 181 -4.616 0.341 1.414 1.00 0.00 O ATOM 123 CB THR A 181 -4.834 -1.461 4.526 1.00 0.00 C ATOM 124 OG1 THR A 181 -5.915 -2.314 5.216 1.00 0.00 O ATOM 125 CG2 THR A 181 -5.022 -0.124 4.971 1.00 0.00 C ATOM 0 H THR A 181 -3.335 -2.799 2.233 1.00 0.00 H new ATOM 0 HA THR A 181 -5.878 -1.306 2.776 1.00 0.00 H new ATOM 0 HB THR A 181 -3.876 -1.900 4.804 1.00 0.00 H new ATOM 0 HG1 THR A 181 -5.828 -2.229 6.188 1.00 0.00 H new ATOM 0 HG21 THR A 181 -5.035 -0.102 6.061 1.00 0.00 H new ATOM 0 HG22 THR A 181 -4.206 0.499 4.605 1.00 0.00 H new ATOM 0 HG23 THR A 181 -5.969 0.257 4.589 1.00 0.00 H new ATOM 133 N CYS A 182 -2.677 -0.162 2.501 1.00 0.00 N ATOM 134 CA CYS A 182 -1.833 0.842 1.787 1.00 0.00 C ATOM 135 C CYS A 182 -1.473 0.580 0.293 1.00 0.00 C ATOM 136 O CYS A 182 -0.992 1.514 -0.361 1.00 0.00 O ATOM 137 CB CYS A 182 -0.575 1.111 2.625 1.00 0.00 C ATOM 138 SG CYS A 182 0.432 -0.355 2.957 1.00 0.00 S ATOM 0 H CYS A 182 -2.169 -0.695 3.207 1.00 0.00 H new ATOM 0 HA CYS A 182 -2.473 1.720 1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 182 0.039 1.849 2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.874 1.554 3.575 1.00 0.00 H new ATOM 143 N TRP A 183 -1.713 -0.642 -0.230 1.00 0.00 N ATOM 144 CA TRP A 183 -1.426 -1.032 -1.644 1.00 0.00 C ATOM 145 C TRP A 183 -2.352 -0.397 -2.734 1.00 0.00 C ATOM 146 O TRP A 183 -1.809 0.069 -3.742 1.00 0.00 O ATOM 147 CB TRP A 183 -1.327 -2.584 -1.751 1.00 0.00 C ATOM 148 CG TRP A 183 -0.460 -3.091 -2.914 1.00 0.00 C ATOM 149 CD1 TRP A 183 0.932 -3.248 -2.816 1.00 0.00 C ATOM 150 CD2 TRP A 183 -0.787 -3.472 -4.209 1.00 0.00 C ATOM 151 NE1 TRP A 183 1.494 -3.711 -4.010 1.00 0.00 N ATOM 152 CE2 TRP A 183 0.410 -3.844 -4.859 1.00 0.00 C ATOM 153 CE3 TRP A 183 -2.016 -3.527 -4.894 1.00 0.00 C ATOM 154 CZ2 TRP A 183 0.395 -4.271 -6.189 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -2.009 -3.956 -6.213 1.00 0.00 C ATOM 156 CH2 TRP A 183 -0.825 -4.321 -6.848 1.00 0.00 C ATOM 0 H TRP A 183 -2.117 -1.401 0.318 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.459 -0.591 -1.887 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -0.923 -2.974 -0.817 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.332 -2.992 -1.859 1.00 0.00 H new ATOM 0 HD1 TRP A 183 1.502 -3.036 -1.923 1.00 0.00 H new ATOM 0 HE1 TRP A 183 2.475 -3.905 -4.209 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -2.937 -3.243 -4.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 1.308 -4.555 -6.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -2.940 -4.008 -6.758 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -0.857 -4.650 -7.876 1.00 0.00 H new ATOM 167 N ALA A 184 -3.691 -0.388 -2.536 1.00 0.00 N ATOM 168 CA ALA A 184 -4.674 0.179 -3.503 1.00 0.00 C ATOM 169 C ALA A 184 -4.703 1.712 -3.754 1.00 0.00 C ATOM 170 O ALA A 184 -5.118 2.092 -4.855 1.00 0.00 O ATOM 171 CB ALA A 184 -6.072 -0.305 -3.098 1.00 0.00 C ATOM 0 H ALA A 184 -4.127 -0.774 -1.699 1.00 0.00 H new ATOM 0 HA ALA A 184 -4.327 -0.194 -4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 184 -6.811 0.097 -3.791 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -6.102 -1.394 -3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -6.297 0.038 -2.088 1.00 0.00 H new ATOM 177 N ILE A 185 -4.297 2.560 -2.783 1.00 0.00 N ATOM 178 CA ILE A 185 -4.281 4.054 -2.913 1.00 0.00 C ATOM 179 C ILE A 185 -2.898 4.578 -2.400 1.00 0.00 C ATOM 180 O ILE A 185 -2.789 5.014 -1.248 1.00 0.00 O ATOM 181 CB ILE A 185 -5.603 4.749 -2.354 1.00 0.00 C ATOM 182 CG1 ILE A 185 -5.841 6.249 -2.794 1.00 0.00 C ATOM 183 CG2 ILE A 185 -5.828 4.624 -0.810 1.00 0.00 C ATOM 184 CD1 ILE A 185 -6.244 6.527 -4.260 1.00 0.00 C ATOM 0 H ILE A 185 -3.966 2.235 -1.875 1.00 0.00 H new ATOM 0 HA ILE A 185 -4.341 4.362 -3.957 1.00 0.00 H new ATOM 0 HB ILE A 185 -6.355 4.140 -2.857 1.00 0.00 H new ATOM 0 HG12 ILE A 185 -6.617 6.665 -2.151 1.00 0.00 H new ATOM 0 HG13 ILE A 185 -4.926 6.805 -2.590 1.00 0.00 H new ATOM 0 HG21 ILE A 185 -6.753 5.130 -0.535 1.00 0.00 H new ATOM 0 HG22 ILE A 185 -5.895 3.571 -0.536 1.00 0.00 H new ATOM 0 HG23 ILE A 185 -4.992 5.084 -0.282 1.00 0.00 H new ATOM 0 HD11 ILE A 185 -6.370 7.600 -4.405 1.00 0.00 H new ATOM 0 HD12 ILE A 185 -5.465 6.160 -4.928 1.00 0.00 H new ATOM 0 HD13 ILE A 185 -7.182 6.018 -4.482 1.00 0.00 H new