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 X(o=0,f=0) USER MOD Single : A 179 ASN : amide:sc= -1.57! C(o=-1.6!,f=-3.5!) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 9.433 3.610 -1.030 1.00 0.00 N ATOM 2 CA PRO A 172 8.311 4.300 -1.699 1.00 0.00 C ATOM 3 C PRO A 172 6.959 3.665 -1.317 1.00 0.00 C ATOM 4 O PRO A 172 6.815 2.440 -1.419 1.00 0.00 O ATOM 5 CB PRO A 172 8.633 4.177 -3.195 1.00 0.00 C ATOM 6 CG PRO A 172 10.157 4.186 -3.234 1.00 0.00 C ATOM 7 CD PRO A 172 10.541 3.403 -1.982 1.00 0.00 C ATOM 0 HA PRO A 172 8.211 5.344 -1.401 1.00 0.00 H new ATOM 0 HB2 PRO A 172 8.226 3.259 -3.619 1.00 0.00 H new ATOM 0 HB3 PRO A 172 8.212 5.005 -3.765 1.00 0.00 H new ATOM 0 HG2 PRO A 172 10.540 3.713 -4.138 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.555 5.201 -3.212 1.00 0.00 H new ATOM 0 HD2 PRO A 172 10.672 2.344 -2.206 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.484 3.761 -1.570 1.00 0.00 H new ATOM 16 N CYS A 173 6.000 4.513 -0.893 1.00 0.00 N ATOM 17 CA CYS A 173 4.642 4.088 -0.491 1.00 0.00 C ATOM 18 C CYS A 173 3.708 4.336 -1.696 1.00 0.00 C ATOM 19 O CYS A 173 3.553 5.480 -2.145 1.00 0.00 O ATOM 20 CB CYS A 173 4.222 4.898 0.743 1.00 0.00 C ATOM 21 SG CYS A 173 2.584 4.389 1.302 1.00 0.00 S ATOM 0 H CYS A 173 6.147 5.520 -0.819 1.00 0.00 H new ATOM 0 HA CYS A 173 4.599 3.032 -0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 173 4.947 4.755 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 173 4.217 5.961 0.504 1.00 0.00 H new ATOM 0 HG CYS A 173 2.247 5.084 2.348 1.00 0.00 H new ATOM 26 N SER A 174 3.122 3.235 -2.212 1.00 0.00 N ATOM 27 CA SER A 174 2.188 3.231 -3.361 1.00 0.00 C ATOM 28 C SER A 174 0.802 3.806 -2.986 1.00 0.00 C ATOM 29 O SER A 174 0.226 3.417 -1.964 1.00 0.00 O ATOM 30 CB SER A 174 2.022 1.788 -3.856 1.00 0.00 C ATOM 31 OG SER A 174 3.266 1.264 -4.305 1.00 0.00 O ATOM 0 H SER A 174 3.288 2.302 -1.834 1.00 0.00 H new ATOM 0 HA SER A 174 2.607 3.866 -4.142 1.00 0.00 H new ATOM 0 HB2 SER A 174 1.628 1.166 -3.052 1.00 0.00 H new ATOM 0 HB3 SER A 174 1.295 1.758 -4.668 1.00 0.00 H new ATOM 0 HG SER A 174 3.140 0.343 -4.615 1.00 0.00 H new ATOM 37 N ILE A 175 0.307 4.722 -3.839 1.00 0.00 N ATOM 38 CA ILE A 175 -1.023 5.409 -3.699 1.00 0.00 C ATOM 39 C ILE A 175 -2.200 4.410 -3.999 1.00 0.00 C ATOM 40 O ILE A 175 -2.747 4.382 -5.108 1.00 0.00 O ATOM 41 CB ILE A 175 -1.091 6.811 -4.450 1.00 0.00 C ATOM 42 CG1 ILE A 175 -2.201 7.818 -3.953 1.00 0.00 C ATOM 43 CG2 ILE A 175 -0.927 6.802 -6.007 1.00 0.00 C ATOM 44 CD1 ILE A 175 -3.719 7.545 -4.137 1.00 0.00 C ATOM 0 H ILE A 175 0.820 5.023 -4.668 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.152 5.701 -2.657 1.00 0.00 H new ATOM 0 HB ILE A 175 -0.150 7.232 -4.098 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -2.037 7.960 -2.885 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -1.995 8.773 -4.437 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -0.994 7.822 -6.386 1.00 0.00 H new ATOM 0 HG22 ILE A 175 0.044 6.381 -6.268 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -1.717 6.197 -6.453 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -4.291 8.373 -3.719 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -3.945 7.447 -5.199 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -3.988 6.622 -3.623 1.00 0.00 H new ATOM 56 N CYS A 176 -2.514 3.600 -2.972 1.00 0.00 N ATOM 57 CA CYS A 176 -3.569 2.568 -3.005 1.00 0.00 C ATOM 58 C CYS A 176 -4.806 3.191 -2.319 1.00 0.00 C ATOM 59 O CYS A 176 -4.848 3.374 -1.094 1.00 0.00 O ATOM 60 CB CYS A 176 -3.068 1.299 -2.304 1.00 0.00 C ATOM 61 SG CYS A 176 -4.201 -0.050 -2.671 1.00 0.00 S ATOM 0 H CYS A 176 -2.031 3.645 -2.075 1.00 0.00 H new ATOM 0 HA CYS A 176 -3.834 2.266 -4.018 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.063 1.051 -2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -3.009 1.460 -1.228 1.00 0.00 H new ATOM 66 N SER A 177 -5.771 3.545 -3.175 1.00 0.00 N ATOM 67 CA SER A 177 -7.039 4.208 -2.790 1.00 0.00 C ATOM 68 C SER A 177 -8.123 3.162 -2.419 1.00 0.00 C ATOM 69 O SER A 177 -8.851 2.615 -3.257 1.00 0.00 O ATOM 70 CB SER A 177 -7.465 5.139 -3.931 1.00 0.00 C ATOM 71 OG SER A 177 -8.650 5.836 -3.574 1.00 0.00 O ATOM 0 H SER A 177 -5.698 3.378 -4.179 1.00 0.00 H new ATOM 0 HA SER A 177 -6.897 4.811 -1.893 1.00 0.00 H new ATOM 0 HB2 SER A 177 -6.667 5.849 -4.149 1.00 0.00 H new ATOM 0 HB3 SER A 177 -7.633 4.561 -4.839 1.00 0.00 H new ATOM 0 HG SER A 177 -8.914 6.429 -4.308 1.00 0.00 H new ATOM 77 N ASN A 178 -8.165 2.888 -1.099 1.00 0.00 N ATOM 78 CA ASN A 178 -9.122 1.967 -0.394 1.00 0.00 C ATOM 79 C ASN A 178 -9.150 0.508 -0.966 1.00 0.00 C ATOM 80 O ASN A 178 -9.993 0.160 -1.803 1.00 0.00 O ATOM 81 CB ASN A 178 -10.552 2.565 -0.180 1.00 0.00 C ATOM 82 CG ASN A 178 -10.640 3.821 0.709 1.00 0.00 C ATOM 83 OD1 ASN A 178 -10.578 4.947 0.217 1.00 0.00 O ATOM 84 ND2 ASN A 178 -10.784 3.661 2.018 1.00 0.00 N ATOM 0 H ASN A 178 -7.505 3.317 -0.450 1.00 0.00 H new ATOM 0 HA ASN A 178 -8.698 1.875 0.606 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -10.972 2.807 -1.157 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -11.185 1.792 0.256 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -10.845 4.476 2.628 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -10.834 2.723 2.415 1.00 0.00 H new ATOM 91 N ASN A 179 -8.154 -0.304 -0.535 1.00 0.00 N ATOM 92 CA ASN A 179 -8.005 -1.737 -0.903 1.00 0.00 C ATOM 93 C ASN A 179 -7.239 -2.349 0.339 1.00 0.00 C ATOM 94 O ASN A 179 -6.007 -2.233 0.308 1.00 0.00 O ATOM 95 CB ASN A 179 -7.358 -1.969 -2.301 1.00 0.00 C ATOM 96 CG ASN A 179 -7.371 -3.434 -2.766 1.00 0.00 C ATOM 97 OD1 ASN A 179 -6.467 -4.203 -2.442 1.00 0.00 O ATOM 98 ND2 ASN A 179 -8.376 -3.851 -3.523 1.00 0.00 N ATOM 0 H ASN A 179 -7.417 0.023 0.090 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.955 -2.246 -1.064 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.883 -1.361 -3.037 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -6.327 -1.617 -2.275 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -8.406 -4.819 -3.843 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -9.120 -3.204 -3.785 1.00 0.00 H new ATOM 105 N PRO A 180 -7.828 -2.973 1.434 1.00 0.00 N ATOM 106 CA PRO A 180 -7.048 -3.523 2.592 1.00 0.00 C ATOM 107 C PRO A 180 -5.798 -4.430 2.403 1.00 0.00 C ATOM 108 O PRO A 180 -4.944 -4.408 3.295 1.00 0.00 O ATOM 109 CB PRO A 180 -8.114 -4.218 3.451 1.00 0.00 C ATOM 110 CG PRO A 180 -9.386 -3.415 3.208 1.00 0.00 C ATOM 111 CD PRO A 180 -9.284 -3.016 1.740 1.00 0.00 C ATOM 0 HA PRO A 180 -6.523 -2.668 3.018 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -8.241 -5.260 3.159 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.838 -4.214 4.505 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -10.279 -4.010 3.400 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -9.439 -2.542 3.858 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.797 -3.736 1.102 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -9.750 -2.046 1.565 1.00 0.00 H new ATOM 119 N THR A 181 -5.695 -5.197 1.293 1.00 0.00 N ATOM 120 CA THR A 181 -4.544 -6.113 1.002 1.00 0.00 C ATOM 121 C THR A 181 -3.245 -5.353 0.548 1.00 0.00 C ATOM 122 O THR A 181 -2.208 -5.555 1.189 1.00 0.00 O ATOM 123 CB THR A 181 -5.048 -7.245 0.046 1.00 0.00 C ATOM 124 OG1 THR A 181 -4.190 -8.521 -0.029 1.00 0.00 O ATOM 125 CG2 THR A 181 -5.162 -6.706 -1.264 1.00 0.00 C ATOM 0 H THR A 181 -6.408 -5.205 0.563 1.00 0.00 H new ATOM 0 HA THR A 181 -4.202 -6.595 1.918 1.00 0.00 H new ATOM 0 HB THR A 181 -5.997 -7.570 0.473 1.00 0.00 H new ATOM 0 HG1 THR A 181 -4.601 -9.155 -0.653 1.00 0.00 H new ATOM 0 HG21 THR A 181 -5.512 -7.480 -1.947 1.00 0.00 H new ATOM 0 HG22 THR A 181 -5.873 -5.880 -1.257 1.00 0.00 H new ATOM 0 HG23 THR A 181 -4.188 -6.344 -1.595 1.00 0.00 H new ATOM 133 N CYS A 182 -3.310 -4.509 -0.511 1.00 0.00 N ATOM 134 CA CYS A 182 -2.159 -3.715 -1.043 1.00 0.00 C ATOM 135 C CYS A 182 -1.267 -2.858 -0.088 1.00 0.00 C ATOM 136 O CYS A 182 -0.091 -2.668 -0.417 1.00 0.00 O ATOM 137 CB CYS A 182 -2.709 -2.793 -2.158 1.00 0.00 C ATOM 138 SG CYS A 182 -3.841 -1.575 -1.433 1.00 0.00 S ATOM 0 H CYS A 182 -4.173 -4.354 -1.032 1.00 0.00 H new ATOM 0 HA CYS A 182 -1.459 -4.490 -1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -1.887 -2.286 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -3.229 -3.385 -2.911 1.00 0.00 H new ATOM 143 N TRP A 183 -1.828 -2.346 1.028 1.00 0.00 N ATOM 144 CA TRP A 183 -1.117 -1.442 1.982 1.00 0.00 C ATOM 145 C TRP A 183 0.022 -2.019 2.889 1.00 0.00 C ATOM 146 O TRP A 183 0.636 -1.226 3.616 1.00 0.00 O ATOM 147 CB TRP A 183 -2.196 -0.654 2.801 1.00 0.00 C ATOM 148 CG TRP A 183 -1.864 0.836 2.968 1.00 0.00 C ATOM 149 CD1 TRP A 183 -2.230 1.807 2.016 1.00 0.00 C ATOM 150 CD2 TRP A 183 -1.138 1.520 3.934 1.00 0.00 C ATOM 151 NE1 TRP A 183 -1.751 3.079 2.351 1.00 0.00 N ATOM 152 CE2 TRP A 183 -1.080 2.876 3.544 1.00 0.00 C ATOM 153 CE3 TRP A 183 -0.497 1.087 5.110 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -0.386 3.810 4.320 1.00 0.00 C ATOM 155 CZ3 TRP A 183 0.181 2.031 5.868 1.00 0.00 C ATOM 156 CH2 TRP A 183 0.234 3.368 5.479 1.00 0.00 C ATOM 0 H TRP A 183 -2.791 -2.544 1.302 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.515 -0.794 1.344 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.161 -0.750 2.304 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.298 -1.109 3.786 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -2.812 1.595 1.131 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -1.869 3.952 1.836 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -0.532 0.051 5.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -0.334 4.848 4.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 0.677 1.724 6.777 1.00 0.00 H new ATOM 0 HH2 TRP A 183 0.770 4.076 6.094 1.00 0.00 H new ATOM 167 N ALA A 184 0.333 -3.335 2.830 1.00 0.00 N ATOM 168 CA ALA A 184 1.399 -3.979 3.656 1.00 0.00 C ATOM 169 C ALA A 184 2.883 -3.504 3.545 1.00 0.00 C ATOM 170 O ALA A 184 3.676 -3.881 4.416 1.00 0.00 O ATOM 171 CB ALA A 184 1.315 -5.487 3.386 1.00 0.00 C ATOM 0 H ALA A 184 -0.145 -3.988 2.209 1.00 0.00 H new ATOM 0 HA ALA A 184 1.168 -3.664 4.673 1.00 0.00 H new ATOM 0 HB1 ALA A 184 2.077 -6.004 3.969 1.00 0.00 H new ATOM 0 HB2 ALA A 184 0.329 -5.853 3.672 1.00 0.00 H new ATOM 0 HB3 ALA A 184 1.479 -5.676 2.325 1.00 0.00 H new ATOM 177 N ILE A 185 3.245 -2.695 2.524 1.00 0.00 N ATOM 178 CA ILE A 185 4.631 -2.164 2.307 1.00 0.00 C ATOM 179 C ILE A 185 4.475 -0.648 1.952 1.00 0.00 C ATOM 180 O ILE A 185 4.388 -0.301 0.769 1.00 0.00 O ATOM 181 CB ILE A 185 5.518 -3.071 1.344 1.00 0.00 C ATOM 182 CG1 ILE A 185 7.073 -2.764 1.425 1.00 0.00 C ATOM 183 CG2 ILE A 185 5.015 -3.186 -0.141 1.00 0.00 C ATOM 184 CD1 ILE A 185 8.083 -3.912 1.186 1.00 0.00 C ATOM 0 H ILE A 185 2.583 -2.383 1.813 1.00 0.00 H new ATOM 0 HA ILE A 185 5.243 -2.223 3.207 1.00 0.00 H new ATOM 0 HB ILE A 185 5.369 -4.067 1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 185 7.291 -1.979 0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 185 7.275 -2.350 2.413 1.00 0.00 H new ATOM 0 HG21 ILE A 185 5.693 -3.826 -0.706 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.014 -3.617 -0.154 1.00 0.00 H new ATOM 0 HG23 ILE A 185 4.989 -2.195 -0.594 1.00 0.00 H new ATOM 0 HD11 ILE A 185 9.099 -3.528 1.279 1.00 0.00 H new ATOM 0 HD12 ILE A 185 7.923 -4.697 1.925 1.00 0.00 H new ATOM 0 HD13 ILE A 185 7.939 -4.321 0.186 1.00 0.00 H new