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 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= -0.0313 X(o=-0.031,f=-0.016) USER MOD Single : A 179 ASN : amide:sc= -5.42! C(o=-5.4!,f=-2.6!) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 5.365 5.658 -4.674 1.00 0.00 N ATOM 2 CA PRO A 172 5.255 4.246 -4.251 1.00 0.00 C ATOM 3 C PRO A 172 5.594 4.086 -2.757 1.00 0.00 C ATOM 4 O PRO A 172 6.644 4.570 -2.318 1.00 0.00 O ATOM 5 CB PRO A 172 6.229 3.501 -5.174 1.00 0.00 C ATOM 6 CG PRO A 172 6.185 4.307 -6.468 1.00 0.00 C ATOM 7 CD PRO A 172 6.056 5.746 -5.975 1.00 0.00 C ATOM 0 HA PRO A 172 4.244 3.848 -4.341 1.00 0.00 H new ATOM 0 HB2 PRO A 172 7.235 3.471 -4.755 1.00 0.00 H new ATOM 0 HB3 PRO A 172 5.919 2.468 -5.334 1.00 0.00 H new ATOM 0 HG2 PRO A 172 7.087 4.164 -7.063 1.00 0.00 H new ATOM 0 HG3 PRO A 172 5.341 4.018 -7.094 1.00 0.00 H new ATOM 0 HD2 PRO A 172 7.035 6.213 -5.868 1.00 0.00 H new ATOM 0 HD3 PRO A 172 5.488 6.353 -6.680 1.00 0.00 H new ATOM 16 N CYS A 173 4.701 3.403 -2.012 1.00 0.00 N ATOM 17 CA CYS A 173 4.860 3.145 -0.562 1.00 0.00 C ATOM 18 C CYS A 173 5.371 1.693 -0.437 1.00 0.00 C ATOM 19 O CYS A 173 4.657 0.746 -0.796 1.00 0.00 O ATOM 20 CB CYS A 173 3.513 3.358 0.148 1.00 0.00 C ATOM 21 SG CYS A 173 2.995 5.082 0.004 1.00 0.00 S ATOM 0 H CYS A 173 3.843 3.011 -2.400 1.00 0.00 H new ATOM 0 HA CYS A 173 5.568 3.826 -0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 173 2.757 2.706 -0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 173 3.601 3.084 1.199 1.00 0.00 H new ATOM 0 HG CYS A 173 1.855 5.244 0.607 1.00 0.00 H new ATOM 26 N SER A 174 6.624 1.554 0.037 1.00 0.00 N ATOM 27 CA SER A 174 7.312 0.240 0.202 1.00 0.00 C ATOM 28 C SER A 174 6.803 -0.712 1.326 1.00 0.00 C ATOM 29 O SER A 174 6.725 -1.915 1.057 1.00 0.00 O ATOM 30 CB SER A 174 8.833 0.473 0.279 1.00 0.00 C ATOM 31 OG SER A 174 9.307 1.097 -0.908 1.00 0.00 O ATOM 0 H SER A 174 7.198 2.348 0.320 1.00 0.00 H new ATOM 0 HA SER A 174 7.043 -0.327 -0.689 1.00 0.00 H new ATOM 0 HB2 SER A 174 9.067 1.096 1.142 1.00 0.00 H new ATOM 0 HB3 SER A 174 9.345 -0.478 0.425 1.00 0.00 H new ATOM 0 HG SER A 174 10.274 1.238 -0.839 1.00 0.00 H new ATOM 37 N ILE A 175 6.500 -0.206 2.548 1.00 0.00 N ATOM 38 CA ILE A 175 5.996 -1.014 3.717 1.00 0.00 C ATOM 39 C ILE A 175 4.499 -1.473 3.525 1.00 0.00 C ATOM 40 O ILE A 175 3.600 -0.980 4.217 1.00 0.00 O ATOM 41 CB ILE A 175 6.408 -0.372 5.120 1.00 0.00 C ATOM 42 CG1 ILE A 175 6.358 -1.384 6.342 1.00 0.00 C ATOM 43 CG2 ILE A 175 5.697 0.989 5.451 1.00 0.00 C ATOM 44 CD1 ILE A 175 7.323 -1.182 7.536 1.00 0.00 C ATOM 0 H ILE A 175 6.596 0.786 2.765 1.00 0.00 H new ATOM 0 HA ILE A 175 6.522 -1.968 3.744 1.00 0.00 H new ATOM 0 HB ILE A 175 7.460 -0.127 4.975 1.00 0.00 H new ATOM 0 HG12 ILE A 175 5.342 -1.370 6.737 1.00 0.00 H new ATOM 0 HG13 ILE A 175 6.533 -2.384 5.946 1.00 0.00 H new ATOM 0 HG21 ILE A 175 6.037 1.351 6.421 1.00 0.00 H new ATOM 0 HG22 ILE A 175 5.942 1.724 4.684 1.00 0.00 H new ATOM 0 HG23 ILE A 175 4.618 0.839 5.478 1.00 0.00 H new ATOM 0 HD11 ILE A 175 7.152 -1.962 8.278 1.00 0.00 H new ATOM 0 HD12 ILE A 175 8.353 -1.236 7.184 1.00 0.00 H new ATOM 0 HD13 ILE A 175 7.144 -0.206 7.987 1.00 0.00 H new ATOM 56 N CYS A 176 4.284 -2.407 2.571 1.00 0.00 N ATOM 57 CA CYS A 176 2.962 -3.001 2.239 1.00 0.00 C ATOM 58 C CYS A 176 3.286 -4.448 1.788 1.00 0.00 C ATOM 59 O CYS A 176 3.749 -4.678 0.662 1.00 0.00 O ATOM 60 CB CYS A 176 2.208 -2.193 1.159 1.00 0.00 C ATOM 61 SG CYS A 176 0.464 -2.651 1.093 1.00 0.00 S ATOM 0 H CYS A 176 5.040 -2.779 1.996 1.00 0.00 H new ATOM 0 HA CYS A 176 2.283 -2.989 3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 176 2.298 -1.127 1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 176 2.668 -2.365 0.186 1.00 0.00 H new ATOM 66 N SER A 177 3.088 -5.397 2.720 1.00 0.00 N ATOM 67 CA SER A 177 3.350 -6.854 2.514 1.00 0.00 C ATOM 68 C SER A 177 2.101 -7.752 2.766 1.00 0.00 C ATOM 69 O SER A 177 1.708 -8.460 1.831 1.00 0.00 O ATOM 70 CB SER A 177 4.631 -7.258 3.272 1.00 0.00 C ATOM 71 OG SER A 177 4.431 -7.113 4.670 1.00 0.00 O ATOM 0 H SER A 177 2.737 -5.183 3.653 1.00 0.00 H new ATOM 0 HA SER A 177 3.545 -7.037 1.457 1.00 0.00 H new ATOM 0 HB2 SER A 177 4.892 -8.290 3.038 1.00 0.00 H new ATOM 0 HB3 SER A 177 5.466 -6.637 2.949 1.00 0.00 H new ATOM 0 HG SER A 177 5.247 -7.373 5.146 1.00 0.00 H new ATOM 77 N ASN A 178 1.493 -7.736 3.980 1.00 0.00 N ATOM 78 CA ASN A 178 0.266 -8.517 4.326 1.00 0.00 C ATOM 79 C ASN A 178 -0.753 -7.581 5.053 1.00 0.00 C ATOM 80 O ASN A 178 -0.901 -7.621 6.281 1.00 0.00 O ATOM 81 CB ASN A 178 0.613 -9.854 5.040 1.00 0.00 C ATOM 82 CG ASN A 178 1.266 -9.779 6.437 1.00 0.00 C ATOM 83 OD1 ASN A 178 2.483 -9.635 6.556 1.00 0.00 O ATOM 84 ND2 ASN A 178 0.488 -9.872 7.503 1.00 0.00 N ATOM 0 H ASN A 178 1.841 -7.176 4.758 1.00 0.00 H new ATOM 0 HA ASN A 178 -0.244 -8.857 3.425 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -0.306 -10.433 5.131 1.00 0.00 H new ATOM 0 HB3 ASN A 178 1.281 -10.417 4.388 1.00 0.00 H new ATOM 0 HD21 ASN A 178 0.895 -9.825 8.437 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -0.519 -9.991 7.391 1.00 0.00 H new ATOM 91 N ASN A 179 -1.409 -6.692 4.261 1.00 0.00 N ATOM 92 CA ASN A 179 -2.422 -5.709 4.720 1.00 0.00 C ATOM 93 C ASN A 179 -3.183 -5.347 3.383 1.00 0.00 C ATOM 94 O ASN A 179 -2.564 -4.588 2.621 1.00 0.00 O ATOM 95 CB ASN A 179 -1.839 -4.482 5.480 1.00 0.00 C ATOM 96 CG ASN A 179 -2.898 -3.622 6.184 1.00 0.00 C ATOM 97 OD1 ASN A 179 -3.310 -3.918 7.304 1.00 0.00 O ATOM 98 ND2 ASN A 179 -3.355 -2.552 5.552 1.00 0.00 N ATOM 0 H ASN A 179 -1.241 -6.640 3.256 1.00 0.00 H new ATOM 0 HA ASN A 179 -3.082 -6.116 5.485 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -1.121 -4.834 6.221 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.290 -3.858 4.775 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -4.059 -1.960 5.994 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -3.003 -2.319 4.623 1.00 0.00 H new ATOM 105 N PRO A 180 -4.433 -5.812 2.992 1.00 0.00 N ATOM 106 CA PRO A 180 -5.085 -5.426 1.698 1.00 0.00 C ATOM 107 C PRO A 180 -5.342 -3.923 1.374 1.00 0.00 C ATOM 108 O PRO A 180 -5.363 -3.597 0.182 1.00 0.00 O ATOM 109 CB PRO A 180 -6.370 -6.271 1.651 1.00 0.00 C ATOM 110 CG PRO A 180 -6.659 -6.621 3.107 1.00 0.00 C ATOM 111 CD PRO A 180 -5.273 -6.800 3.712 1.00 0.00 C ATOM 0 HA PRO A 180 -4.366 -5.626 0.904 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.194 -5.713 1.207 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -6.231 -7.169 1.048 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -7.216 -5.829 3.607 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -7.254 -7.531 3.191 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -5.279 -6.611 4.785 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -4.904 -7.816 3.570 1.00 0.00 H new ATOM 119 N THR A 181 -5.532 -3.049 2.389 1.00 0.00 N ATOM 120 CA THR A 181 -5.787 -1.585 2.208 1.00 0.00 C ATOM 121 C THR A 181 -4.536 -0.762 1.732 1.00 0.00 C ATOM 122 O THR A 181 -4.686 -0.028 0.750 1.00 0.00 O ATOM 123 CB THR A 181 -6.484 -1.043 3.502 1.00 0.00 C ATOM 124 OG1 THR A 181 -7.275 0.273 3.368 1.00 0.00 O ATOM 125 CG2 THR A 181 -5.503 -0.868 4.514 1.00 0.00 C ATOM 0 H THR A 181 -5.514 -3.334 3.368 1.00 0.00 H new ATOM 0 HA THR A 181 -6.467 -1.444 1.368 1.00 0.00 H new ATOM 0 HB THR A 181 -7.231 -1.800 3.742 1.00 0.00 H new ATOM 0 HG1 THR A 181 -7.665 0.510 4.235 1.00 0.00 H new ATOM 0 HG21 THR A 181 -5.978 -0.491 5.420 1.00 0.00 H new ATOM 0 HG22 THR A 181 -5.025 -1.824 4.726 1.00 0.00 H new ATOM 0 HG23 THR A 181 -4.752 -0.155 4.174 1.00 0.00 H new ATOM 133 N CYS A 182 -3.357 -0.887 2.395 1.00 0.00 N ATOM 134 CA CYS A 182 -2.117 -0.129 2.041 1.00 0.00 C ATOM 135 C CYS A 182 -1.579 -0.079 0.587 1.00 0.00 C ATOM 136 O CYS A 182 -0.881 0.890 0.270 1.00 0.00 O ATOM 137 CB CYS A 182 -0.976 -0.533 2.991 1.00 0.00 C ATOM 138 SG CYS A 182 -0.469 -2.266 2.831 1.00 0.00 S ATOM 0 H CYS A 182 -3.234 -1.514 3.190 1.00 0.00 H new ATOM 0 HA CYS A 182 -2.477 0.893 2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -0.114 0.107 2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -1.289 -0.349 4.019 1.00 0.00 H new ATOM 143 N TRP A 183 -1.879 -1.089 -0.256 1.00 0.00 N ATOM 144 CA TRP A 183 -1.386 -1.176 -1.668 1.00 0.00 C ATOM 145 C TRP A 183 -2.022 -0.176 -2.684 1.00 0.00 C ATOM 146 O TRP A 183 -1.261 0.511 -3.374 1.00 0.00 O ATOM 147 CB TRP A 183 -1.344 -2.659 -2.155 1.00 0.00 C ATOM 148 CG TRP A 183 -0.138 -2.980 -3.052 1.00 0.00 C ATOM 149 CD1 TRP A 183 1.118 -3.351 -2.532 1.00 0.00 C ATOM 150 CD2 TRP A 183 0.036 -2.912 -4.429 1.00 0.00 C ATOM 151 NE1 TRP A 183 2.078 -3.505 -3.538 1.00 0.00 N ATOM 152 CE2 TRP A 183 1.385 -3.233 -4.705 1.00 0.00 C ATOM 153 CE3 TRP A 183 -0.845 -2.577 -5.473 1.00 0.00 C ATOM 154 CZ2 TRP A 183 1.863 -3.222 -6.017 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -0.350 -2.577 -6.768 1.00 0.00 C ATOM 156 CH2 TRP A 183 0.980 -2.893 -7.035 1.00 0.00 C ATOM 0 H TRP A 183 -2.471 -1.875 0.013 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.359 -0.813 -1.639 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -1.325 -3.317 -1.286 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.261 -2.879 -2.702 1.00 0.00 H new ATOM 0 HD1 TRP A 183 1.316 -3.499 -1.481 1.00 0.00 H new ATOM 0 HE1 TRP A 183 3.061 -3.759 -3.435 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.876 -2.327 -5.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 2.893 -3.463 -6.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.009 -2.327 -7.586 1.00 0.00 H new ATOM 0 HH2 TRP A 183 1.331 -2.882 -8.056 1.00 0.00 H new ATOM 167 N ALA A 184 -3.371 -0.109 -2.765 1.00 0.00 N ATOM 168 CA ALA A 184 -4.103 0.823 -3.673 1.00 0.00 C ATOM 169 C ALA A 184 -4.082 2.347 -3.362 1.00 0.00 C ATOM 170 O ALA A 184 -4.320 3.123 -4.294 1.00 0.00 O ATOM 171 CB ALA A 184 -5.556 0.351 -3.758 1.00 0.00 C ATOM 0 H ALA A 184 -3.989 -0.697 -2.205 1.00 0.00 H new ATOM 0 HA ALA A 184 -3.548 0.765 -4.609 1.00 0.00 H new ATOM 0 HB1 ALA A 184 -6.116 1.015 -4.416 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -5.586 -0.664 -4.155 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -6.002 0.365 -2.763 1.00 0.00 H new ATOM 177 N ILE A 185 -3.816 2.765 -2.104 1.00 0.00 N ATOM 178 CA ILE A 185 -3.773 4.203 -1.654 1.00 0.00 C ATOM 179 C ILE A 185 -2.710 5.127 -2.353 1.00 0.00 C ATOM 180 O ILE A 185 -3.081 6.210 -2.821 1.00 0.00 O ATOM 181 CB ILE A 185 -3.904 4.332 -0.064 1.00 0.00 C ATOM 182 CG1 ILE A 185 -4.410 5.721 0.499 1.00 0.00 C ATOM 183 CG2 ILE A 185 -2.632 3.885 0.727 1.00 0.00 C ATOM 184 CD1 ILE A 185 -5.888 6.108 0.271 1.00 0.00 C ATOM 0 H ILE A 185 -3.619 2.111 -1.347 1.00 0.00 H new ATOM 0 HA ILE A 185 -4.678 4.660 -2.054 1.00 0.00 H new ATOM 0 HB ILE A 185 -4.707 3.618 0.119 1.00 0.00 H new ATOM 0 HG12 ILE A 185 -4.225 5.732 1.573 1.00 0.00 H new ATOM 0 HG13 ILE A 185 -3.790 6.503 0.061 1.00 0.00 H new ATOM 0 HG21 ILE A 185 -2.807 4.005 1.796 1.00 0.00 H new ATOM 0 HG22 ILE A 185 -2.418 2.839 0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 185 -1.783 4.499 0.427 1.00 0.00 H new ATOM 0 HD11 ILE A 185 -6.081 7.085 0.714 1.00 0.00 H new ATOM 0 HD12 ILE A 185 -6.093 6.148 -0.799 1.00 0.00 H new ATOM 0 HD13 ILE A 185 -6.535 5.364 0.737 1.00 0.00 H new