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= -0.278 K(o=-0.28,f=0.64) USER MOD Single : A 179 ASN : amide:sc= 0 X(o=0,f=-0.0081) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 9.717 5.377 -2.981 1.00 0.00 N ATOM 2 CA PRO A 172 8.433 5.275 -3.704 1.00 0.00 C ATOM 3 C PRO A 172 7.454 4.336 -2.971 1.00 0.00 C ATOM 4 O PRO A 172 7.832 3.207 -2.635 1.00 0.00 O ATOM 5 CB PRO A 172 8.826 4.767 -5.097 1.00 0.00 C ATOM 6 CG PRO A 172 10.209 5.368 -5.320 1.00 0.00 C ATOM 7 CD PRO A 172 10.843 5.306 -3.933 1.00 0.00 C ATOM 0 HA PRO A 172 7.899 6.223 -3.766 1.00 0.00 H new ATOM 0 HB2 PRO A 172 8.851 3.678 -5.134 1.00 0.00 H new ATOM 0 HB3 PRO A 172 8.118 5.096 -5.858 1.00 0.00 H new ATOM 0 HG2 PRO A 172 10.783 4.798 -6.051 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.149 6.392 -5.690 1.00 0.00 H new ATOM 0 HD2 PRO A 172 11.410 4.385 -3.802 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.538 6.132 -3.782 1.00 0.00 H new ATOM 16 N CYS A 173 6.214 4.820 -2.745 1.00 0.00 N ATOM 17 CA CYS A 173 5.132 4.066 -2.062 1.00 0.00 C ATOM 18 C CYS A 173 3.822 4.264 -2.857 1.00 0.00 C ATOM 19 O CYS A 173 3.460 5.400 -3.190 1.00 0.00 O ATOM 20 CB CYS A 173 4.955 4.580 -0.626 1.00 0.00 C ATOM 21 SG CYS A 173 3.810 3.513 0.269 1.00 0.00 S ATOM 0 H CYS A 173 5.929 5.756 -3.034 1.00 0.00 H new ATOM 0 HA CYS A 173 5.388 3.007 -2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 173 5.919 4.603 -0.117 1.00 0.00 H new ATOM 0 HB3 CYS A 173 4.578 5.603 -0.640 1.00 0.00 H new ATOM 0 HG CYS A 173 3.667 3.953 1.484 1.00 0.00 H new ATOM 26 N SER A 174 3.113 3.145 -3.111 1.00 0.00 N ATOM 27 CA SER A 174 1.840 3.102 -3.868 1.00 0.00 C ATOM 28 C SER A 174 0.657 3.710 -3.075 1.00 0.00 C ATOM 29 O SER A 174 0.478 3.410 -1.892 1.00 0.00 O ATOM 30 CB SER A 174 1.541 1.633 -4.204 1.00 0.00 C ATOM 31 OG SER A 174 0.386 1.536 -5.028 1.00 0.00 O ATOM 0 H SER A 174 3.414 2.225 -2.790 1.00 0.00 H new ATOM 0 HA SER A 174 1.952 3.702 -4.771 1.00 0.00 H new ATOM 0 HB2 SER A 174 2.396 1.189 -4.713 1.00 0.00 H new ATOM 0 HB3 SER A 174 1.388 1.067 -3.285 1.00 0.00 H new ATOM 0 HG SER A 174 0.210 0.594 -5.235 1.00 0.00 H new ATOM 37 N ILE A 175 -0.125 4.557 -3.777 1.00 0.00 N ATOM 38 CA ILE A 175 -1.337 5.273 -3.246 1.00 0.00 C ATOM 39 C ILE A 175 -2.465 4.173 -3.121 1.00 0.00 C ATOM 40 O ILE A 175 -3.227 3.938 -4.066 1.00 0.00 O ATOM 41 CB ILE A 175 -1.730 6.580 -4.077 1.00 0.00 C ATOM 42 CG1 ILE A 175 -0.567 7.640 -4.326 1.00 0.00 C ATOM 43 CG2 ILE A 175 -2.986 7.316 -3.483 1.00 0.00 C ATOM 44 CD1 ILE A 175 -0.588 8.473 -5.630 1.00 0.00 C ATOM 0 H ILE A 175 0.061 4.777 -4.755 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.147 5.710 -2.266 1.00 0.00 H new ATOM 0 HB ILE A 175 -1.964 6.163 -5.057 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -0.570 8.337 -3.488 1.00 0.00 H new ATOM 0 HG13 ILE A 175 0.382 7.104 -4.291 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -3.210 8.197 -4.085 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -3.842 6.641 -3.494 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -2.778 7.621 -2.457 1.00 0.00 H new ATOM 0 HD11 ILE A 175 0.270 9.146 -5.646 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -0.541 7.804 -6.490 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -1.508 9.057 -5.674 1.00 0.00 H new ATOM 56 N CYS A 176 -2.497 3.545 -1.934 1.00 0.00 N ATOM 57 CA CYS A 176 -3.448 2.460 -1.578 1.00 0.00 C ATOM 58 C CYS A 176 -4.761 3.084 -1.016 1.00 0.00 C ATOM 59 O CYS A 176 -4.929 3.311 0.191 1.00 0.00 O ATOM 60 CB CYS A 176 -2.736 1.520 -0.592 1.00 0.00 C ATOM 61 SG CYS A 176 -3.646 -0.023 -0.396 1.00 0.00 S ATOM 0 H CYS A 176 -1.854 3.776 -1.176 1.00 0.00 H new ATOM 0 HA CYS A 176 -3.745 1.870 -2.445 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.728 1.309 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -2.635 2.012 0.376 1.00 0.00 H new ATOM 66 N SER A 177 -5.653 3.391 -1.972 1.00 0.00 N ATOM 67 CA SER A 177 -6.971 4.015 -1.724 1.00 0.00 C ATOM 68 C SER A 177 -8.027 2.889 -1.696 1.00 0.00 C ATOM 69 O SER A 177 -8.464 2.360 -2.726 1.00 0.00 O ATOM 70 CB SER A 177 -7.241 5.065 -2.804 1.00 0.00 C ATOM 71 OG SER A 177 -8.494 5.690 -2.568 1.00 0.00 O ATOM 0 H SER A 177 -5.478 3.210 -2.960 1.00 0.00 H new ATOM 0 HA SER A 177 -7.005 4.535 -0.767 1.00 0.00 H new ATOM 0 HB2 SER A 177 -6.447 5.812 -2.804 1.00 0.00 H new ATOM 0 HB3 SER A 177 -7.238 4.596 -3.788 1.00 0.00 H new ATOM 0 HG SER A 177 -8.660 6.362 -3.262 1.00 0.00 H new ATOM 77 N ASN A 178 -8.374 2.510 -0.451 1.00 0.00 N ATOM 78 CA ASN A 178 -9.369 1.448 -0.082 1.00 0.00 C ATOM 79 C ASN A 178 -9.265 0.086 -0.856 1.00 0.00 C ATOM 80 O ASN A 178 -10.096 -0.233 -1.717 1.00 0.00 O ATOM 81 CB ASN A 178 -10.808 2.030 0.047 1.00 0.00 C ATOM 82 CG ASN A 178 -11.540 2.466 -1.240 1.00 0.00 C ATOM 83 OD1 ASN A 178 -11.075 2.329 -2.372 1.00 0.00 O ATOM 84 ND2 ASN A 178 -12.738 2.999 -1.070 1.00 0.00 N ATOM 0 H ASN A 178 -7.958 2.946 0.372 1.00 0.00 H new ATOM 0 HA ASN A 178 -9.073 1.123 0.915 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -11.426 1.282 0.543 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -10.759 2.894 0.710 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -13.282 3.299 -1.879 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -13.118 3.110 -0.130 1.00 0.00 H new ATOM 91 N ASN A 179 -8.177 -0.666 -0.558 1.00 0.00 N ATOM 92 CA ASN A 179 -7.874 -1.994 -1.146 1.00 0.00 C ATOM 93 C ASN A 179 -7.084 -2.723 0.012 1.00 0.00 C ATOM 94 O ASN A 179 -5.870 -2.478 0.060 1.00 0.00 O ATOM 95 CB ASN A 179 -7.149 -1.909 -2.522 1.00 0.00 C ATOM 96 CG ASN A 179 -7.004 -3.261 -3.238 1.00 0.00 C ATOM 97 OD1 ASN A 179 -6.051 -4.001 -2.997 1.00 0.00 O ATOM 98 ND2 ASN A 179 -7.928 -3.614 -4.121 1.00 0.00 N ATOM 0 H ASN A 179 -7.471 -0.360 0.112 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.759 -2.562 -1.432 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.698 -1.224 -3.168 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -6.158 -1.481 -2.373 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -7.853 -4.507 -4.608 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -8.714 -2.993 -4.313 1.00 0.00 H new ATOM 105 N PRO A 180 -7.634 -3.577 0.962 1.00 0.00 N ATOM 106 CA PRO A 180 -6.832 -4.240 2.042 1.00 0.00 C ATOM 107 C PRO A 180 -5.469 -4.938 1.768 1.00 0.00 C ATOM 108 O PRO A 180 -4.703 -5.085 2.728 1.00 0.00 O ATOM 109 CB PRO A 180 -7.827 -5.232 2.660 1.00 0.00 C ATOM 110 CG PRO A 180 -9.184 -4.554 2.518 1.00 0.00 C ATOM 111 CD PRO A 180 -9.085 -3.829 1.180 1.00 0.00 C ATOM 0 HA PRO A 180 -6.449 -3.426 2.658 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.806 -6.190 2.140 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.591 -5.431 3.705 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.997 -5.280 2.521 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -9.373 -3.860 3.337 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.502 -4.435 0.375 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -9.646 -2.894 1.199 1.00 0.00 H new ATOM 119 N THR A 181 -5.181 -5.353 0.514 1.00 0.00 N ATOM 120 CA THR A 181 -3.902 -6.037 0.124 1.00 0.00 C ATOM 121 C THR A 181 -2.699 -5.036 -0.005 1.00 0.00 C ATOM 122 O THR A 181 -1.688 -5.295 0.660 1.00 0.00 O ATOM 123 CB THR A 181 -4.090 -6.974 -1.123 1.00 0.00 C ATOM 124 OG1 THR A 181 -4.929 -8.255 -0.932 1.00 0.00 O ATOM 125 CG2 THR A 181 -2.822 -7.416 -1.598 1.00 0.00 C ATOM 0 H THR A 181 -5.824 -5.228 -0.268 1.00 0.00 H new ATOM 0 HA THR A 181 -3.628 -6.699 0.946 1.00 0.00 H new ATOM 0 HB THR A 181 -4.640 -6.332 -1.812 1.00 0.00 H new ATOM 0 HG1 THR A 181 -4.971 -8.747 -1.778 1.00 0.00 H new ATOM 0 HG21 THR A 181 -2.963 -8.065 -2.462 1.00 0.00 H new ATOM 0 HG22 THR A 181 -2.221 -6.554 -1.886 1.00 0.00 H new ATOM 0 HG23 THR A 181 -2.310 -7.968 -0.810 1.00 0.00 H new ATOM 133 N CYS A 182 -2.785 -3.947 -0.817 1.00 0.00 N ATOM 134 CA CYS A 182 -1.679 -2.959 -0.983 1.00 0.00 C ATOM 135 C CYS A 182 -1.216 -2.084 0.221 1.00 0.00 C ATOM 136 O CYS A 182 -0.138 -1.487 0.119 1.00 0.00 O ATOM 137 CB CYS A 182 -1.998 -2.075 -2.201 1.00 0.00 C ATOM 138 SG CYS A 182 -3.540 -1.132 -2.065 1.00 0.00 S ATOM 0 H CYS A 182 -3.614 -3.729 -1.370 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.803 -3.596 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -1.174 -1.378 -2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -2.050 -2.706 -3.088 1.00 0.00 H new ATOM 143 N TRP A 183 -1.989 -2.021 1.325 1.00 0.00 N ATOM 144 CA TRP A 183 -1.684 -1.167 2.515 1.00 0.00 C ATOM 145 C TRP A 183 -0.487 -1.588 3.420 1.00 0.00 C ATOM 146 O TRP A 183 0.281 -0.700 3.804 1.00 0.00 O ATOM 147 CB TRP A 183 -2.988 -0.875 3.322 1.00 0.00 C ATOM 148 CG TRP A 183 -3.013 0.523 3.962 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.460 1.666 3.272 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.569 0.984 5.194 1.00 0.00 C ATOM 151 NE1 TRP A 183 -3.292 2.833 4.024 1.00 0.00 N ATOM 152 CE2 TRP A 183 -2.746 2.386 5.214 1.00 0.00 C ATOM 153 CE3 TRP A 183 -2.003 0.322 6.299 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -2.364 3.134 6.329 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -1.636 1.083 7.398 1.00 0.00 C ATOM 156 CH2 TRP A 183 -1.814 2.465 7.412 1.00 0.00 C ATOM 0 H TRP A 183 -2.849 -2.560 1.426 1.00 0.00 H new ATOM 0 HA TRP A 183 -1.300 -0.241 2.087 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.847 -0.978 2.659 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -3.098 -1.626 4.104 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -3.883 1.644 2.279 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.519 3.791 3.757 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.859 -0.748 6.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -2.493 4.206 6.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.204 0.596 8.260 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -1.517 3.027 8.285 1.00 0.00 H new ATOM 167 N ALA A 184 -0.346 -2.891 3.749 1.00 0.00 N ATOM 168 CA ALA A 184 0.754 -3.416 4.608 1.00 0.00 C ATOM 169 C ALA A 184 2.229 -3.348 4.114 1.00 0.00 C ATOM 170 O ALA A 184 3.121 -3.457 4.962 1.00 0.00 O ATOM 171 CB ALA A 184 0.406 -4.868 4.957 1.00 0.00 C ATOM 0 H ALA A 184 -0.990 -3.615 3.429 1.00 0.00 H new ATOM 0 HA ALA A 184 0.776 -2.721 5.447 1.00 0.00 H new ATOM 0 HB1 ALA A 184 1.190 -5.289 5.587 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -0.543 -4.896 5.492 1.00 0.00 H new ATOM 0 HB3 ALA A 184 0.324 -5.453 4.041 1.00 0.00 H new ATOM 177 N ILE A 185 2.487 -3.171 2.796 1.00 0.00 N ATOM 178 CA ILE A 185 3.862 -3.109 2.186 1.00 0.00 C ATOM 179 C ILE A 185 4.720 -1.863 2.618 1.00 0.00 C ATOM 180 O ILE A 185 5.790 -2.057 3.206 1.00 0.00 O ATOM 181 CB ILE A 185 3.869 -3.539 0.643 1.00 0.00 C ATOM 182 CG1 ILE A 185 5.259 -3.993 0.040 1.00 0.00 C ATOM 183 CG2 ILE A 185 3.202 -2.502 -0.316 1.00 0.00 C ATOM 184 CD1 ILE A 185 5.843 -5.348 0.493 1.00 0.00 C ATOM 0 H ILE A 185 1.743 -3.064 2.106 1.00 0.00 H new ATOM 0 HA ILE A 185 4.456 -3.897 2.649 1.00 0.00 H new ATOM 0 HB ILE A 185 3.248 -4.434 0.687 1.00 0.00 H new ATOM 0 HG12 ILE A 185 5.158 -4.020 -1.045 1.00 0.00 H new ATOM 0 HG13 ILE A 185 5.991 -3.220 0.273 1.00 0.00 H new ATOM 0 HG21 ILE A 185 3.250 -2.871 -1.341 1.00 0.00 H new ATOM 0 HG22 ILE A 185 2.160 -2.359 -0.030 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.730 -1.551 -0.248 1.00 0.00 H new ATOM 0 HD11 ILE A 185 6.797 -5.518 -0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 185 5.996 -5.336 1.572 1.00 0.00 H new ATOM 0 HD13 ILE A 185 5.150 -6.148 0.234 1.00 0.00 H new