USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00274 (180deg=-0.00274) USER MOD Single : A 3 SER OG : rot -130:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.769 X(o=-0.77,f=-0.77) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 12:sc= 1.27 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.034 20.655 26.412 1.00 0.00 N ATOM 2 CA GLY A 1 20.993 20.699 25.328 1.00 0.00 C ATOM 3 C GLY A 1 21.138 22.055 24.653 1.00 0.00 C ATOM 4 O GLY A 1 20.293 22.944 24.747 1.00 0.00 O ATOM 0 H2 GLY A 1 20.003 19.695 26.810 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.967 20.395 25.712 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.703 19.965 24.576 1.00 0.00 H new ATOM 8 N LEU A 2 22.275 22.250 23.981 1.00 0.00 N ATOM 9 CA LEU A 2 22.758 23.446 23.322 1.00 0.00 C ATOM 10 C LEU A 2 23.223 23.207 21.893 1.00 0.00 C ATOM 11 O LEU A 2 23.634 24.185 21.271 1.00 0.00 O ATOM 12 CB LEU A 2 23.777 24.120 24.238 1.00 0.00 C ATOM 13 CG LEU A 2 25.105 23.399 24.451 1.00 0.00 C ATOM 14 CD1 LEU A 2 26.039 24.295 25.259 1.00 0.00 C ATOM 15 CD2 LEU A 2 25.020 22.060 25.178 1.00 0.00 C ATOM 0 H LEU A 2 22.944 21.487 23.880 1.00 0.00 H new ATOM 0 HA LEU A 2 21.934 24.144 23.173 1.00 0.00 H new ATOM 0 HB2 LEU A 2 23.991 25.110 23.835 1.00 0.00 H new ATOM 0 HB3 LEU A 2 23.311 24.266 25.213 1.00 0.00 H new ATOM 0 HG LEU A 2 25.469 23.188 23.446 1.00 0.00 H new ATOM 0 HD11 LEU A 2 26.989 23.784 25.414 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.211 25.225 24.716 1.00 0.00 H new ATOM 0 HD13 LEU A 2 25.585 24.517 26.225 1.00 0.00 H new ATOM 0 HD21 LEU A 2 26.019 21.635 25.276 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.591 22.211 26.169 1.00 0.00 H new ATOM 0 HD23 LEU A 2 24.389 21.377 24.610 1.00 0.00 H new ATOM 27 N SER A 3 23.239 21.936 21.486 1.00 0.00 N ATOM 28 CA SER A 3 23.959 21.427 20.337 1.00 0.00 C ATOM 29 C SER A 3 23.086 20.764 19.279 1.00 0.00 C ATOM 30 O SER A 3 21.893 21.058 19.248 1.00 0.00 O ATOM 31 CB SER A 3 24.962 20.410 20.871 1.00 0.00 C ATOM 32 OG SER A 3 25.765 21.034 21.847 1.00 0.00 O ATOM 0 H SER A 3 22.723 21.206 21.978 1.00 0.00 H new ATOM 0 HA SER A 3 24.424 22.273 19.831 1.00 0.00 H new ATOM 0 HB2 SER A 3 24.440 19.555 21.302 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.582 20.029 20.059 1.00 0.00 H new ATOM 0 HG SER A 3 26.710 20.861 21.653 1.00 0.00 H new ATOM 38 N GLN A 4 23.658 20.023 18.327 1.00 0.00 N ATOM 39 CA GLN A 4 22.951 19.045 17.525 1.00 0.00 C ATOM 40 C GLN A 4 23.250 17.636 18.020 1.00 0.00 C ATOM 41 O GLN A 4 24.284 17.426 18.650 1.00 0.00 O ATOM 42 CB GLN A 4 23.341 19.233 16.063 1.00 0.00 C ATOM 43 CG GLN A 4 22.957 20.567 15.428 1.00 0.00 C ATOM 44 CD GLN A 4 23.698 21.793 15.942 1.00 0.00 C ATOM 45 OE1 GLN A 4 24.924 21.888 15.953 1.00 0.00 O ATOM 46 NE2 GLN A 4 23.000 22.856 16.345 1.00 0.00 N ATOM 0 H GLN A 4 24.648 20.095 18.094 1.00 0.00 H new ATOM 0 HA GLN A 4 21.875 19.190 17.617 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.421 19.112 15.978 1.00 0.00 H new ATOM 0 HB3 GLN A 4 22.884 18.433 15.481 1.00 0.00 H new ATOM 0 HG2 GLN A 4 23.120 20.494 14.353 1.00 0.00 H new ATOM 0 HG3 GLN A 4 21.889 20.724 15.579 1.00 0.00 H new ATOM 0 HE21 GLN A 4 21.981 22.824 16.353 1.00 0.00 H new ATOM 0 HE22 GLN A 4 23.486 23.701 16.645 1.00 0.00 H new ATOM 55 N GLY A 5 22.402 16.630 17.796 1.00 0.00 N ATOM 56 CA GLY A 5 22.619 15.285 18.290 1.00 0.00 C ATOM 57 C GLY A 5 21.362 14.425 18.302 1.00 0.00 C ATOM 58 O GLY A 5 20.403 14.782 17.621 1.00 0.00 O ATOM 0 H GLY A 5 21.540 16.736 17.261 1.00 0.00 H new ATOM 0 HA2 GLY A 5 23.375 14.799 17.673 1.00 0.00 H new ATOM 0 HA3 GLY A 5 23.020 15.340 19.302 1.00 0.00 H new ATOM 62 N VAL A 6 21.374 13.290 19.005 1.00 0.00 N ATOM 63 CA VAL A 6 20.192 12.471 19.177 1.00 0.00 C ATOM 64 C VAL A 6 19.051 12.986 20.044 1.00 0.00 C ATOM 65 O VAL A 6 17.903 12.567 19.923 1.00 0.00 O ATOM 66 CB VAL A 6 20.646 11.096 19.660 1.00 0.00 C ATOM 67 CG1 VAL A 6 21.338 11.113 21.020 1.00 0.00 C ATOM 68 CG2 VAL A 6 19.585 9.999 19.686 1.00 0.00 C ATOM 0 H VAL A 6 22.206 12.921 19.466 1.00 0.00 H new ATOM 0 HA VAL A 6 19.724 12.467 18.192 1.00 0.00 H new ATOM 0 HB VAL A 6 21.360 10.840 18.877 1.00 0.00 H new ATOM 0 HG11 VAL A 6 21.630 10.099 21.292 1.00 0.00 H new ATOM 0 HG12 VAL A 6 22.225 11.745 20.969 1.00 0.00 H new ATOM 0 HG13 VAL A 6 20.654 11.508 21.771 1.00 0.00 H new ATOM 0 HG21 VAL A 6 20.029 9.071 20.047 1.00 0.00 H new ATOM 0 HG22 VAL A 6 18.773 10.294 20.350 1.00 0.00 H new ATOM 0 HG23 VAL A 6 19.194 9.847 18.680 1.00 0.00 H new ATOM 78 N GLU A 7 19.310 13.849 21.030 1.00 0.00 N ATOM 79 CA GLU A 7 18.434 14.191 22.132 1.00 0.00 C ATOM 80 C GLU A 7 18.018 15.654 22.183 1.00 0.00 C ATOM 81 O GLU A 7 18.665 16.423 22.890 1.00 0.00 O ATOM 82 CB GLU A 7 19.052 13.761 23.459 1.00 0.00 C ATOM 83 CG GLU A 7 18.059 13.611 24.607 1.00 0.00 C ATOM 84 CD GLU A 7 16.957 12.612 24.279 1.00 0.00 C ATOM 85 OE1 GLU A 7 17.205 11.481 23.809 1.00 0.00 O1- ATOM 86 OE2 GLU A 7 15.792 12.937 24.592 1.00 0.00 O ATOM 0 H GLU A 7 20.195 14.354 21.074 1.00 0.00 H new ATOM 0 HA GLU A 7 17.513 13.636 21.954 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.565 12.810 23.314 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.809 14.491 23.745 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.587 13.287 25.504 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.615 14.581 24.832 1.00 0.00 H new ATOM 93 N PRO A 8 16.918 16.081 21.558 1.00 0.00 N ATOM 94 CA PRO A 8 16.451 17.441 21.737 1.00 0.00 C ATOM 95 C PRO A 8 16.094 17.805 23.172 1.00 0.00 C ATOM 96 O PRO A 8 15.407 17.123 23.929 1.00 0.00 O ATOM 97 CB PRO A 8 15.388 17.732 20.682 1.00 0.00 C ATOM 98 CG PRO A 8 14.955 16.344 20.221 1.00 0.00 C ATOM 99 CD PRO A 8 16.050 15.369 20.642 1.00 0.00 C ATOM 0 HA PRO A 8 17.277 18.131 21.564 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.553 18.295 21.098 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.791 18.321 19.858 1.00 0.00 H new ATOM 0 HG2 PRO A 8 14.001 16.069 20.671 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.816 16.323 19.140 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.620 14.490 21.122 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.609 15.018 19.775 1.00 0.00 H new ATOM 107 N ASP A 9 16.704 18.918 23.586 1.00 0.00 N ATOM 108 CA ASP A 9 16.921 19.370 24.945 1.00 0.00 C ATOM 109 C ASP A 9 16.249 20.687 25.304 1.00 0.00 C ATOM 110 O ASP A 9 15.138 20.646 25.829 1.00 0.00 O ATOM 111 CB ASP A 9 18.443 19.445 25.018 1.00 0.00 C ATOM 112 CG ASP A 9 18.949 19.877 26.387 1.00 0.00 C ATOM 113 OD1 ASP A 9 18.101 19.824 27.304 1.00 0.00 O ATOM 0 H ASP A 9 17.090 19.578 22.911 1.00 0.00 H new ATOM 0 HA ASP A 9 16.468 18.698 25.674 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.862 18.469 24.772 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.804 20.146 24.265 1.00 0.00 H new ATOM 118 N ILE A 10 16.898 21.834 25.092 1.00 0.00 N ATOM 119 CA ILE A 10 16.325 23.165 25.053 1.00 0.00 C ATOM 120 C ILE A 10 16.160 23.521 23.582 1.00 0.00 C ATOM 121 O ILE A 10 17.022 23.192 22.771 1.00 0.00 O ATOM 122 CB ILE A 10 17.126 24.222 25.807 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.866 23.637 27.006 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.360 25.482 26.201 1.00 0.00 C ATOM 125 CD1 ILE A 10 17.070 22.913 28.087 1.00 0.00 C ATOM 0 H ILE A 10 17.905 21.849 24.933 1.00 0.00 H new ATOM 0 HA ILE A 10 15.369 23.155 25.577 1.00 0.00 H new ATOM 0 HB ILE A 10 17.854 24.559 25.069 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.611 22.939 26.624 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.408 24.451 27.487 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.027 26.162 26.731 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.979 25.972 25.305 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.526 25.213 26.849 1.00 0.00 H new ATOM 0 HD11 ILE A 10 17.748 22.561 28.864 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.343 23.598 28.523 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.549 22.063 27.647 1.00 0.00 H new ATOM 137 N GLY A 11 15.093 24.247 23.241 1.00 0.00 N ATOM 138 CA GLY A 11 14.568 24.415 21.901 1.00 0.00 C ATOM 139 C GLY A 11 15.485 24.714 20.723 1.00 0.00 C ATOM 140 O GLY A 11 16.544 25.328 20.834 1.00 0.00 O ATOM 0 H GLY A 11 14.549 24.758 23.936 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.024 23.503 21.656 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.835 25.221 21.946 1.00 0.00 H new ATOM 144 N GLN A 12 15.042 24.088 19.630 1.00 0.00 N ATOM 145 CA GLN A 12 15.771 23.841 18.402 1.00 0.00 C ATOM 146 C GLN A 12 16.999 22.959 18.569 1.00 0.00 C ATOM 147 O GLN A 12 17.493 22.430 17.574 1.00 0.00 O ATOM 148 CB GLN A 12 16.096 25.234 17.867 1.00 0.00 C ATOM 149 CG GLN A 12 16.464 25.213 16.386 1.00 0.00 C ATOM 150 CD GLN A 12 17.172 26.507 16.010 1.00 0.00 C ATOM 151 OE1 GLN A 12 18.399 26.564 16.031 1.00 0.00 O ATOM 152 NE2 GLN A 12 16.454 27.529 15.539 1.00 0.00 N ATOM 0 H GLN A 12 14.093 23.716 19.586 1.00 0.00 H new ATOM 0 HA GLN A 12 15.173 23.260 17.700 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.237 25.888 18.017 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.922 25.657 18.439 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.109 24.360 16.175 1.00 0.00 H new ATOM 0 HG3 GLN A 12 15.566 25.091 15.781 1.00 0.00 H new ATOM 0 HE21 GLN A 12 15.436 27.473 15.525 1.00 0.00 H new ATOM 0 HE22 GLN A 12 16.924 28.366 15.193 1.00 0.00 H new ATOM 161 N THR A 13 17.501 22.737 19.786 1.00 0.00 N ATOM 162 CA THR A 13 18.805 22.169 20.061 1.00 0.00 C ATOM 163 C THR A 13 18.732 20.904 20.906 1.00 0.00 C ATOM 164 O THR A 13 17.755 20.515 21.541 1.00 0.00 O ATOM 165 CB THR A 13 19.755 23.272 20.516 1.00 0.00 C ATOM 166 OG1 THR A 13 19.249 24.089 21.549 1.00 0.00 O ATOM 167 CG2 THR A 13 20.251 24.128 19.354 1.00 0.00 C ATOM 0 H THR A 13 16.982 22.960 20.635 1.00 0.00 H new ATOM 0 HA THR A 13 19.253 21.777 19.148 1.00 0.00 H new ATOM 0 HB THR A 13 20.603 22.734 20.939 1.00 0.00 H new ATOM 0 HG1 THR A 13 18.443 23.678 21.926 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.924 24.898 19.731 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.783 23.499 18.640 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.401 24.599 18.860 1.00 0.00 H new ATOM 175 N TYR A 14 19.876 20.222 20.979 1.00 0.00 N ATOM 176 CA TYR A 14 20.080 18.868 21.455 1.00 0.00 C ATOM 177 C TYR A 14 21.281 18.784 22.387 1.00 0.00 C ATOM 178 O TYR A 14 22.156 19.643 22.474 1.00 0.00 O ATOM 179 CB TYR A 14 20.315 17.859 20.335 1.00 0.00 C ATOM 180 CG TYR A 14 19.281 17.866 19.235 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.145 18.955 18.366 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.525 16.719 18.962 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.062 18.995 17.479 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.529 16.709 17.977 1.00 0.00 C ATOM 185 CZ TYR A 14 17.201 17.895 17.291 1.00 0.00 C ATOM 186 OH TYR A 14 16.209 17.856 16.355 1.00 0.00 O ATOM 0 H TYR A 14 20.754 20.646 20.679 1.00 0.00 H new ATOM 0 HA TYR A 14 19.155 18.617 21.974 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.293 18.052 19.894 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.353 16.860 20.770 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.868 19.757 18.379 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.715 15.818 19.526 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.880 19.901 16.919 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.012 15.790 17.743 1.00 0.00 H new ATOM 0 HH TYR A 14 15.743 16.995 16.407 1.00 0.00 H new ATOM 196 N PHE A 15 21.351 17.694 23.155 1.00 0.00 N ATOM 197 CA PHE A 15 22.483 17.360 23.995 1.00 0.00 C ATOM 198 C PHE A 15 23.742 17.263 23.144 1.00 0.00 C ATOM 199 O PHE A 15 23.709 16.907 21.969 1.00 0.00 O ATOM 200 CB PHE A 15 22.260 16.111 24.843 1.00 0.00 C ATOM 201 CG PHE A 15 21.363 16.270 26.048 1.00 0.00 C ATOM 202 CD1 PHE A 15 21.900 16.771 27.240 1.00 0.00 C ATOM 203 CD2 PHE A 15 19.985 16.043 25.947 1.00 0.00 C ATOM 204 CE1 PHE A 15 21.029 17.082 28.291 1.00 0.00 C ATOM 205 CE2 PHE A 15 19.134 16.242 27.039 1.00 0.00 C ATOM 206 CZ PHE A 15 19.658 16.804 28.209 1.00 0.00 C ATOM 0 H PHE A 15 20.598 17.008 23.205 1.00 0.00 H new ATOM 0 HA PHE A 15 22.608 18.167 24.717 1.00 0.00 H new ATOM 0 HB2 PHE A 15 21.840 15.334 24.204 1.00 0.00 H new ATOM 0 HB3 PHE A 15 23.231 15.752 25.184 1.00 0.00 H new ATOM 0 HD1 PHE A 15 22.965 16.915 27.347 1.00 0.00 H new ATOM 0 HD2 PHE A 15 19.571 15.708 25.007 1.00 0.00 H new ATOM 0 HE1 PHE A 15 21.422 17.546 29.184 1.00 0.00 H new ATOM 0 HE2 PHE A 15 18.091 15.967 26.981 1.00 0.00 H new ATOM 0 HZ PHE A 15 19.009 17.022 29.044 1.00 0.00 H new ATOM 216 N GLU A 16 24.880 17.664 23.718 1.00 0.00 N ATOM 217 CA GLU A 16 26.170 17.868 23.091 1.00 0.00 C ATOM 218 C GLU A 16 26.817 16.554 22.677 1.00 0.00 C ATOM 219 O GLU A 16 27.697 16.037 23.363 1.00 0.00 O ATOM 220 CB GLU A 16 27.121 18.679 23.966 1.00 0.00 C ATOM 221 CG GLU A 16 28.426 19.029 23.258 1.00 0.00 C ATOM 222 CD GLU A 16 29.146 20.133 24.020 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.239 19.944 25.252 1.00 0.00 O1- ATOM 224 OE2 GLU A 16 29.612 21.131 23.427 1.00 0.00 O ATOM 0 H GLU A 16 24.915 17.869 24.717 1.00 0.00 H new ATOM 0 HA GLU A 16 25.976 18.448 22.189 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.625 19.598 24.278 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.345 18.114 24.871 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.062 18.146 23.191 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.221 19.353 22.238 1.00 0.00 H new ATOM 231 N GLU A 17 26.432 16.095 21.484 1.00 0.00 N ATOM 232 CA GLU A 17 26.959 14.937 20.791 1.00 0.00 C ATOM 233 C GLU A 17 28.328 15.214 20.186 1.00 0.00 C ATOM 234 O GLU A 17 29.277 14.436 20.262 1.00 0.00 O ATOM 235 CB GLU A 17 25.915 14.587 19.735 1.00 0.00 C ATOM 236 CG GLU A 17 26.293 13.229 19.149 1.00 0.00 C ATOM 237 CD GLU A 17 25.146 12.757 18.267 1.00 0.00 C ATOM 238 OE1 GLU A 17 24.102 12.229 18.707 1.00 0.00 O1- ATOM 239 OE2 GLU A 17 25.307 12.838 17.030 1.00 0.00 O ATOM 0 H GLU A 17 25.697 16.558 20.950 1.00 0.00 H new ATOM 0 HA GLU A 17 27.124 14.101 21.471 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.920 14.550 20.177 1.00 0.00 H new ATOM 0 HB3 GLU A 17 25.889 15.348 18.955 1.00 0.00 H new ATOM 0 HG2 GLU A 17 27.212 13.308 18.568 1.00 0.00 H new ATOM 0 HG3 GLU A 17 26.481 12.510 19.946 1.00 0.00 H new