USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 7 SER OG : rot 27:sc= 0.0205 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 30.314 18.346 23.131 1.00 0.00 N ATOM 92 CA SER A 7 30.058 17.514 24.314 1.00 0.00 C ATOM 93 C SER A 7 30.273 18.332 25.590 1.00 0.00 C ATOM 94 O SER A 7 31.213 18.084 26.353 1.00 0.00 O ATOM 95 CB SER A 7 30.955 16.270 24.332 1.00 0.00 C ATOM 96 OG SER A 7 30.818 15.445 23.192 1.00 0.00 O ATOM 0 HA SER A 7 29.021 17.180 24.268 1.00 0.00 H new ATOM 0 HB2 SER A 7 31.995 16.586 24.416 1.00 0.00 H new ATOM 0 HB3 SER A 7 30.727 15.683 25.222 1.00 0.00 H new ATOM 0 HG SER A 7 30.524 15.986 22.430 1.00 0.00 H new ATOM 102 N ILE A 8 29.484 19.392 25.779 1.00 0.00 N ATOM 103 CA ILE A 8 29.583 20.241 26.974 1.00 0.00 C ATOM 104 C ILE A 8 28.955 19.489 28.173 1.00 0.00 C ATOM 105 O ILE A 8 27.830 18.977 28.044 1.00 0.00 O ATOM 106 CB ILE A 8 28.940 21.631 26.743 1.00 0.00 C ATOM 107 CG1 ILE A 8 29.460 22.292 25.437 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.270 22.547 27.935 1.00 0.00 C ATOM 109 CD1 ILE A 8 28.828 23.651 25.108 1.00 0.00 C ATOM 0 H ILE A 8 28.765 19.686 25.118 1.00 0.00 H new ATOM 0 HA ILE A 8 30.632 20.437 27.196 1.00 0.00 H new ATOM 0 HB ILE A 8 27.863 21.493 26.650 1.00 0.00 H new ATOM 0 HG12 ILE A 8 30.540 22.419 25.516 1.00 0.00 H new ATOM 0 HG13 ILE A 8 29.279 21.612 24.605 1.00 0.00 H new ATOM 0 HG21 ILE A 8 28.819 23.527 27.777 1.00 0.00 H new ATOM 0 HG22 ILE A 8 28.874 22.109 28.851 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.351 22.655 28.023 1.00 0.00 H new ATOM 0 HD11 ILE A 8 29.252 24.035 24.180 1.00 0.00 H new ATOM 0 HD12 ILE A 8 27.751 23.533 24.993 1.00 0.00 H new ATOM 0 HD13 ILE A 8 29.031 24.352 25.917 1.00 0.00 H new ATOM 121 N PRO A 9 29.656 19.376 29.322 1.00 0.00 N ATOM 122 CA PRO A 9 29.150 18.698 30.521 1.00 0.00 C ATOM 123 C PRO A 9 27.924 19.421 31.114 1.00 0.00 C ATOM 124 O PRO A 9 27.655 20.569 30.749 1.00 0.00 O ATOM 125 CB PRO A 9 30.332 18.683 31.504 1.00 0.00 C ATOM 126 CG PRO A 9 31.130 19.918 31.108 1.00 0.00 C ATOM 127 CD PRO A 9 30.976 19.936 29.593 1.00 0.00 C ATOM 0 HA PRO A 9 28.802 17.690 30.295 1.00 0.00 H new ATOM 0 HB2 PRO A 9 29.995 18.736 32.539 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.924 17.773 31.408 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.732 20.823 31.567 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.175 19.840 31.409 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.058 20.951 29.203 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.757 19.346 29.113 1.00 0.00 H new ATOM 135 N PRO A 10 27.184 18.798 32.054 1.00 0.00 N ATOM 136 CA PRO A 10 26.016 19.399 32.703 1.00 0.00 C ATOM 137 C PRO A 10 26.397 20.535 33.679 1.00 0.00 C ATOM 138 O PRO A 10 26.207 20.417 34.887 1.00 0.00 O ATOM 139 CB PRO A 10 25.281 18.217 33.357 1.00 0.00 C ATOM 140 CG PRO A 10 26.406 17.243 33.694 1.00 0.00 C ATOM 141 CD PRO A 10 27.366 17.425 32.520 1.00 0.00 C ATOM 0 HA PRO A 10 25.364 19.911 31.995 1.00 0.00 H new ATOM 0 HB2 PRO A 10 24.737 18.526 34.249 1.00 0.00 H new ATOM 0 HB3 PRO A 10 24.554 17.771 32.679 1.00 0.00 H new ATOM 0 HG2 PRO A 10 26.879 17.484 34.646 1.00 0.00 H new ATOM 0 HG3 PRO A 10 26.046 16.217 33.768 1.00 0.00 H new ATOM 0 HD2 PRO A 10 28.397 17.252 32.830 1.00 0.00 H new ATOM 0 HD3 PRO A 10 27.148 16.712 31.725 1.00 0.00 H new ATOM 149 N GLU A 11 26.971 21.636 33.186 1.00 0.00 N ATOM 150 CA GLU A 11 27.345 22.822 33.976 1.00 0.00 C ATOM 151 C GLU A 11 26.841 24.120 33.322 1.00 0.00 C ATOM 152 O GLU A 11 26.116 24.872 33.972 1.00 0.00 O ATOM 153 CB GLU A 11 28.869 22.845 34.213 1.00 0.00 C ATOM 154 CG GLU A 11 29.295 24.013 35.119 1.00 0.00 C ATOM 155 CD GLU A 11 30.751 23.894 35.592 1.00 0.00 C ATOM 156 OE1 GLU A 11 31.671 23.919 34.732 1.00 0.00 O ATOM 157 OE2 GLU A 11 30.963 23.782 36.826 1.00 0.00 O ATOM 0 H GLU A 11 27.197 21.734 32.196 1.00 0.00 H new ATOM 0 HA GLU A 11 26.856 22.757 34.948 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.179 21.903 34.666 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.383 22.923 33.255 1.00 0.00 H new ATOM 0 HG2 GLU A 11 29.168 24.951 34.579 1.00 0.00 H new ATOM 0 HG3 GLU A 11 28.637 24.053 35.987 1.00 0.00 H new ATOM 164 N PHE A 12 27.123 24.347 32.030 1.00 0.00 N ATOM 165 CA PHE A 12 26.648 25.520 31.265 1.00 0.00 C ATOM 166 C PHE A 12 25.114 25.700 31.230 1.00 0.00 C ATOM 167 O PHE A 12 24.621 26.817 31.034 1.00 0.00 O ATOM 168 CB PHE A 12 27.181 25.439 29.822 1.00 0.00 C ATOM 169 CG PHE A 12 26.373 24.548 28.886 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.281 23.162 29.118 1.00 0.00 C ATOM 171 CD2 PHE A 12 25.684 25.109 27.794 1.00 0.00 C ATOM 172 CE1 PHE A 12 25.525 22.342 28.265 1.00 0.00 C ATOM 173 CE2 PHE A 12 24.925 24.289 26.939 1.00 0.00 C ATOM 174 CZ PHE A 12 24.849 22.906 27.172 1.00 0.00 C ATOM 0 H PHE A 12 27.697 23.713 31.474 1.00 0.00 H new ATOM 0 HA PHE A 12 27.037 26.391 31.793 1.00 0.00 H new ATOM 0 HB2 PHE A 12 27.211 26.446 29.405 1.00 0.00 H new ATOM 0 HB3 PHE A 12 28.208 25.074 29.850 1.00 0.00 H new ATOM 0 HD1 PHE A 12 26.797 22.725 29.960 1.00 0.00 H new ATOM 0 HD2 PHE A 12 25.738 26.172 27.612 1.00 0.00 H new ATOM 0 HE1 PHE A 12 25.464 21.280 28.450 1.00 0.00 H new ATOM 0 HE2 PHE A 12 24.400 24.724 26.102 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.271 22.277 26.511 1.00 0.00 H new ATOM 184 N LEU A 13 24.374 24.600 31.417 1.00 0.00 N ATOM 185 CA LEU A 13 22.919 24.508 31.372 1.00 0.00 C ATOM 186 C LEU A 13 22.385 24.387 32.803 1.00 0.00 C ATOM 187 O LEU A 13 22.487 23.336 33.435 1.00 0.00 O ATOM 188 CB LEU A 13 22.524 23.327 30.461 1.00 0.00 C ATOM 189 CG LEU A 13 21.011 23.049 30.370 1.00 0.00 C ATOM 190 CD1 LEU A 13 20.210 24.260 29.892 1.00 0.00 C ATOM 191 CD2 LEU A 13 20.754 21.905 29.394 1.00 0.00 C ATOM 0 H LEU A 13 24.807 23.698 31.616 1.00 0.00 H new ATOM 0 HA LEU A 13 22.469 25.403 30.943 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.903 23.520 29.457 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.022 22.427 30.822 1.00 0.00 H new ATOM 0 HG LEU A 13 20.684 22.797 31.379 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.152 24.002 29.848 1.00 0.00 H new ATOM 0 HD12 LEU A 13 20.353 25.088 30.586 1.00 0.00 H new ATOM 0 HD13 LEU A 13 20.553 24.555 28.900 1.00 0.00 H new ATOM 0 HD21 LEU A 13 19.683 21.712 29.333 1.00 0.00 H new ATOM 0 HD22 LEU A 13 21.130 22.177 28.408 1.00 0.00 H new ATOM 0 HD23 LEU A 13 21.265 21.008 29.743 1.00 0.00 H new ATOM 203 N PHE A 14 21.789 25.468 33.306 1.00 0.00 N ATOM 204 CA PHE A 14 21.270 25.577 34.676 1.00 0.00 C ATOM 205 C PHE A 14 19.804 25.115 34.793 1.00 0.00 C ATOM 206 O PHE A 14 19.175 25.309 35.831 1.00 0.00 O ATOM 207 CB PHE A 14 21.469 27.026 35.167 1.00 0.00 C ATOM 208 CG PHE A 14 22.916 27.365 35.491 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.846 27.605 34.459 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.344 27.405 36.833 1.00 0.00 C ATOM 211 CE1 PHE A 14 25.193 27.860 34.766 1.00 0.00 C ATOM 212 CE2 PHE A 14 24.689 27.675 37.138 1.00 0.00 C ATOM 213 CZ PHE A 14 25.616 27.894 36.105 1.00 0.00 C ATOM 0 H PHE A 14 21.648 26.317 32.759 1.00 0.00 H new ATOM 0 HA PHE A 14 21.831 24.900 35.321 1.00 0.00 H new ATOM 0 HB2 PHE A 14 21.106 27.713 34.403 1.00 0.00 H new ATOM 0 HB3 PHE A 14 20.859 27.187 36.056 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.522 27.593 33.429 1.00 0.00 H new ATOM 0 HD2 PHE A 14 22.636 27.228 37.629 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.904 28.030 33.971 1.00 0.00 H new ATOM 0 HE2 PHE A 14 25.011 27.714 38.168 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.652 28.088 36.340 1.00 0.00 H new ATOM 223 N GLY A 15 19.230 24.515 33.743 1.00 0.00 N ATOM 224 CA GLY A 15 17.810 24.147 33.696 1.00 0.00 C ATOM 225 C GLY A 15 16.867 25.357 33.782 1.00 0.00 C ATOM 226 O GLY A 15 15.761 25.240 34.317 1.00 0.00 O ATOM 0 H GLY A 15 19.742 24.269 32.896 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.612 23.606 32.771 1.00 0.00 H new ATOM 0 HA3 GLY A 15 17.591 23.465 34.517 1.00 0.00 H new ATOM 230 N LYS A 16 17.306 26.521 33.285 1.00 0.00 N ATOM 231 CA LYS A 16 16.571 27.799 33.277 1.00 0.00 C ATOM 232 C LYS A 16 16.328 28.267 31.830 1.00 0.00 C ATOM 233 O LYS A 16 17.117 27.910 30.942 1.00 0.00 O ATOM 234 CB LYS A 16 17.375 28.856 34.069 1.00 0.00 C ATOM 235 CG LYS A 16 17.240 28.688 35.592 1.00 0.00 C ATOM 236 CD LYS A 16 18.243 29.550 36.379 1.00 0.00 C ATOM 237 CE LYS A 16 18.062 31.073 36.247 1.00 0.00 C ATOM 238 NZ LYS A 16 17.015 31.602 37.149 1.00 0.00 N ATOM 0 H LYS A 16 18.228 26.604 32.856 1.00 0.00 H new ATOM 0 HA LYS A 16 15.600 27.663 33.753 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.427 28.788 33.792 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.035 29.852 33.786 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.226 28.952 35.893 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.387 27.640 35.852 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.173 29.284 37.434 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.250 29.293 36.052 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.008 31.568 36.465 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.805 31.317 35.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.934 32.631 37.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.104 31.152 36.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.270 31.396 38.136 1.00 0.00 H new ATOM 252 N PRO A 17 15.281 29.080 31.583 1.00 0.00 N ATOM 253 CA PRO A 17 14.997 29.628 30.260 1.00 0.00 C ATOM 254 C PRO A 17 16.110 30.581 29.806 1.00 0.00 C ATOM 255 O PRO A 17 16.557 31.453 30.556 1.00 0.00 O ATOM 256 CB PRO A 17 13.635 30.318 30.372 1.00 0.00 C ATOM 257 CG PRO A 17 13.530 30.680 31.853 1.00 0.00 C ATOM 258 CD PRO A 17 14.282 29.544 32.543 1.00 0.00 C ATOM 0 HA PRO A 17 14.963 28.850 29.497 1.00 0.00 H new ATOM 0 HB2 PRO A 17 13.582 31.204 29.739 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.825 29.657 30.063 1.00 0.00 H new ATOM 0 HG2 PRO A 17 13.982 31.649 32.064 1.00 0.00 H new ATOM 0 HG3 PRO A 17 12.492 30.734 32.182 1.00 0.00 H new ATOM 0 HD2 PRO A 17 14.755 29.891 33.462 1.00 0.00 H new ATOM 0 HD3 PRO A 17 13.603 28.738 32.819 1.00 0.00 H new