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 (180deg=0) USER MOD Single : A 3 SER OG : rot 10:sc= 0.418 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.0293 X(o=-0.029,f=-0.029) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.769 21.370 26.087 1.00 0.00 N ATOM 2 CA GLY A 1 20.873 21.075 25.196 1.00 0.00 C ATOM 3 C GLY A 1 21.753 22.287 24.929 1.00 0.00 C ATOM 4 O GLY A 1 21.519 23.386 25.428 1.00 0.00 O ATOM 0 H2 GLY A 1 19.203 20.510 26.234 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.480 20.279 25.627 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.481 20.700 24.250 1.00 0.00 H new ATOM 8 N LEU A 2 22.721 22.105 24.028 1.00 0.00 N ATOM 9 CA LEU A 2 23.516 23.166 23.444 1.00 0.00 C ATOM 10 C LEU A 2 24.110 22.941 22.061 1.00 0.00 C ATOM 11 O LEU A 2 24.847 23.773 21.536 1.00 0.00 O ATOM 12 CB LEU A 2 24.596 23.493 24.472 1.00 0.00 C ATOM 13 CG LEU A 2 25.587 22.402 24.865 1.00 0.00 C ATOM 14 CD1 LEU A 2 26.602 22.108 23.763 1.00 0.00 C ATOM 15 CD2 LEU A 2 26.372 22.808 26.108 1.00 0.00 C ATOM 0 H LEU A 2 22.975 21.181 23.679 1.00 0.00 H new ATOM 0 HA LEU A 2 22.835 23.992 23.236 1.00 0.00 H new ATOM 0 HB2 LEU A 2 25.169 24.339 24.092 1.00 0.00 H new ATOM 0 HB3 LEU A 2 24.097 23.829 25.381 1.00 0.00 H new ATOM 0 HG LEU A 2 24.988 21.510 25.051 1.00 0.00 H new ATOM 0 HD11 LEU A 2 27.283 21.324 24.095 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.079 21.778 22.865 1.00 0.00 H new ATOM 0 HD13 LEU A 2 27.170 23.012 23.541 1.00 0.00 H new ATOM 0 HD21 LEU A 2 27.073 22.016 26.371 1.00 0.00 H new ATOM 0 HD22 LEU A 2 26.922 23.727 25.907 1.00 0.00 H new ATOM 0 HD23 LEU A 2 25.683 22.972 26.936 1.00 0.00 H new ATOM 27 N SER A 3 23.894 21.747 21.504 1.00 0.00 N ATOM 28 CA SER A 3 24.342 21.424 20.164 1.00 0.00 C ATOM 29 C SER A 3 23.380 20.455 19.491 1.00 0.00 C ATOM 30 O SER A 3 22.440 19.920 20.075 1.00 0.00 O ATOM 31 CB SER A 3 25.753 20.842 20.170 1.00 0.00 C ATOM 32 OG SER A 3 26.718 21.819 20.493 1.00 0.00 O ATOM 0 H SER A 3 23.405 20.985 21.974 1.00 0.00 H new ATOM 0 HA SER A 3 24.361 22.354 19.595 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.807 20.025 20.890 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.977 20.419 19.191 1.00 0.00 H new ATOM 0 HG SER A 3 26.269 22.633 20.803 1.00 0.00 H new ATOM 38 N GLN A 4 23.637 20.202 18.205 1.00 0.00 N ATOM 39 CA GLN A 4 23.011 19.228 17.336 1.00 0.00 C ATOM 40 C GLN A 4 23.029 17.830 17.937 1.00 0.00 C ATOM 41 O GLN A 4 23.896 17.506 18.745 1.00 0.00 O ATOM 42 CB GLN A 4 23.750 19.199 16.000 1.00 0.00 C ATOM 43 CG GLN A 4 23.593 20.485 15.194 1.00 0.00 C ATOM 44 CD GLN A 4 24.520 20.532 13.988 1.00 0.00 C ATOM 45 OE1 GLN A 4 24.121 20.127 12.898 1.00 0.00 O ATOM 46 NE2 GLN A 4 25.713 21.092 14.200 1.00 0.00 N ATOM 0 H GLN A 4 24.357 20.728 17.709 1.00 0.00 H new ATOM 0 HA GLN A 4 21.971 19.525 17.201 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.810 19.020 16.183 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.383 18.361 15.408 1.00 0.00 H new ATOM 0 HG2 GLN A 4 22.560 20.576 14.858 1.00 0.00 H new ATOM 0 HG3 GLN A 4 23.796 21.341 15.838 1.00 0.00 H new ATOM 0 HE21 GLN A 4 25.971 21.403 15.136 1.00 0.00 H new ATOM 0 HE22 GLN A 4 26.367 21.209 13.426 1.00 0.00 H new ATOM 55 N GLY A 5 22.052 16.940 17.745 1.00 0.00 N ATOM 56 CA GLY A 5 21.996 15.664 18.429 1.00 0.00 C ATOM 57 C GLY A 5 20.700 14.895 18.213 1.00 0.00 C ATOM 58 O GLY A 5 19.902 15.312 17.376 1.00 0.00 O ATOM 0 H GLY A 5 21.275 17.095 17.103 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.831 15.048 18.094 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.132 15.831 19.497 1.00 0.00 H new ATOM 62 N VAL A 6 20.554 13.724 18.837 1.00 0.00 N ATOM 63 CA VAL A 6 19.399 12.857 18.712 1.00 0.00 C ATOM 64 C VAL A 6 18.346 13.109 19.782 1.00 0.00 C ATOM 65 O VAL A 6 17.185 12.755 19.590 1.00 0.00 O ATOM 66 CB VAL A 6 19.839 11.396 18.695 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.778 11.087 17.534 1.00 0.00 C ATOM 68 CG2 VAL A 6 20.549 10.980 19.979 1.00 0.00 C ATOM 0 H VAL A 6 21.266 13.348 19.463 1.00 0.00 H new ATOM 0 HA VAL A 6 18.919 13.094 17.762 1.00 0.00 H new ATOM 0 HB VAL A 6 18.912 10.833 18.588 1.00 0.00 H new ATOM 0 HG11 VAL A 6 21.062 10.035 17.566 1.00 0.00 H new ATOM 0 HG12 VAL A 6 20.273 11.298 16.591 1.00 0.00 H new ATOM 0 HG13 VAL A 6 21.671 11.707 17.613 1.00 0.00 H new ATOM 0 HG21 VAL A 6 20.839 9.932 19.911 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.438 11.595 20.118 1.00 0.00 H new ATOM 0 HG23 VAL A 6 19.877 11.116 20.827 1.00 0.00 H new ATOM 78 N GLU A 7 18.720 13.774 20.877 1.00 0.00 N ATOM 79 CA GLU A 7 17.943 13.835 22.100 1.00 0.00 C ATOM 80 C GLU A 7 17.582 15.255 22.515 1.00 0.00 C ATOM 81 O GLU A 7 18.349 15.895 23.230 1.00 0.00 O ATOM 82 CB GLU A 7 18.757 13.094 23.156 1.00 0.00 C ATOM 83 CG GLU A 7 18.092 12.619 24.445 1.00 0.00 C ATOM 84 CD GLU A 7 18.804 11.475 25.155 1.00 0.00 C ATOM 85 OE1 GLU A 7 18.816 10.357 24.595 1.00 0.00 O ATOM 86 OE2 GLU A 7 19.227 11.682 26.313 1.00 0.00 O1- ATOM 0 H GLU A 7 19.595 14.296 20.931 1.00 0.00 H new ATOM 0 HA GLU A 7 16.971 13.362 21.958 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.190 12.218 22.674 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.585 13.743 23.440 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.020 13.463 25.131 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.073 12.306 24.216 1.00 0.00 H new ATOM 93 N PRO A 8 16.521 15.851 21.963 1.00 0.00 N ATOM 94 CA PRO A 8 16.325 17.281 22.093 1.00 0.00 C ATOM 95 C PRO A 8 16.094 17.650 23.552 1.00 0.00 C ATOM 96 O PRO A 8 15.387 16.966 24.289 1.00 0.00 O ATOM 97 CB PRO A 8 15.176 17.719 21.189 1.00 0.00 C ATOM 98 CG PRO A 8 14.692 16.470 20.457 1.00 0.00 C ATOM 99 CD PRO A 8 15.612 15.357 20.949 1.00 0.00 C ATOM 0 HA PRO A 8 17.220 17.813 21.772 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.370 18.161 21.775 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.509 18.478 20.481 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.649 16.254 20.688 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.760 16.592 19.376 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.016 14.540 21.355 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.180 14.952 20.112 1.00 0.00 H new ATOM 107 N ASP A 9 16.646 18.804 23.933 1.00 0.00 N ATOM 108 CA ASP A 9 16.706 19.504 25.200 1.00 0.00 C ATOM 109 C ASP A 9 16.030 20.862 25.060 1.00 0.00 C ATOM 110 O ASP A 9 14.888 20.934 25.505 1.00 0.00 O ATOM 111 CB ASP A 9 18.193 19.517 25.543 1.00 0.00 C ATOM 112 CG ASP A 9 18.649 20.705 26.379 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.783 21.271 27.080 1.00 0.00 O ATOM 0 H ASP A 9 17.142 19.351 23.230 1.00 0.00 H new ATOM 0 HA ASP A 9 16.163 19.041 26.024 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.435 18.600 26.080 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.765 19.504 24.615 1.00 0.00 H new ATOM 118 N ILE A 10 16.632 21.832 24.368 1.00 0.00 N ATOM 119 CA ILE A 10 15.961 23.073 24.039 1.00 0.00 C ATOM 120 C ILE A 10 14.925 22.793 22.962 1.00 0.00 C ATOM 121 O ILE A 10 13.958 23.542 22.843 1.00 0.00 O ATOM 122 CB ILE A 10 16.999 24.140 23.698 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.827 24.490 24.930 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.312 25.406 23.195 1.00 0.00 C ATOM 125 CD1 ILE A 10 19.043 25.345 24.583 1.00 0.00 C ATOM 0 H ILE A 10 17.591 21.772 24.026 1.00 0.00 H new ATOM 0 HA ILE A 10 15.408 23.483 24.884 1.00 0.00 H new ATOM 0 HB ILE A 10 17.650 23.740 22.920 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.202 25.024 25.646 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.157 23.572 25.417 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.064 26.158 22.956 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.733 25.175 22.301 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.647 25.791 23.968 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.602 25.569 25.492 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.683 24.802 23.888 1.00 0.00 H new ATOM 0 HD13 ILE A 10 18.714 26.276 24.121 1.00 0.00 H new ATOM 137 N GLY A 11 15.077 21.681 22.239 1.00 0.00 N ATOM 138 CA GLY A 11 14.160 21.372 21.160 1.00 0.00 C ATOM 139 C GLY A 11 14.716 21.880 19.838 1.00 0.00 C ATOM 140 O GLY A 11 14.820 21.188 18.827 1.00 0.00 O ATOM 0 H GLY A 11 15.817 20.994 22.384 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.000 20.295 21.106 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.190 21.829 21.355 1.00 0.00 H new ATOM 144 N GLN A 12 15.157 23.138 19.913 1.00 0.00 N ATOM 145 CA GLN A 12 16.018 23.751 18.921 1.00 0.00 C ATOM 146 C GLN A 12 17.348 23.012 18.880 1.00 0.00 C ATOM 147 O GLN A 12 17.821 22.669 17.799 1.00 0.00 O ATOM 148 CB GLN A 12 16.344 25.204 19.253 1.00 0.00 C ATOM 149 CG GLN A 12 15.101 26.086 19.188 1.00 0.00 C ATOM 150 CD GLN A 12 14.737 26.357 17.736 1.00 0.00 C ATOM 151 OE1 GLN A 12 15.437 27.100 17.051 1.00 0.00 O ATOM 152 NE2 GLN A 12 13.600 25.888 17.218 1.00 0.00 N ATOM 0 H GLN A 12 14.917 23.763 20.682 1.00 0.00 H new ATOM 0 HA GLN A 12 15.483 23.703 17.972 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.780 25.261 20.250 1.00 0.00 H new ATOM 0 HB3 GLN A 12 17.093 25.578 18.556 1.00 0.00 H new ATOM 0 HG2 GLN A 12 14.270 25.597 19.696 1.00 0.00 H new ATOM 0 HG3 GLN A 12 15.283 27.026 19.708 1.00 0.00 H new ATOM 0 HE21 GLN A 12 13.005 25.270 17.770 1.00 0.00 H new ATOM 0 HE22 GLN A 12 13.326 26.147 16.270 1.00 0.00 H new ATOM 161 N THR A 13 17.930 22.656 20.028 1.00 0.00 N ATOM 162 CA THR A 13 19.088 21.805 20.211 1.00 0.00 C ATOM 163 C THR A 13 18.830 20.722 21.249 1.00 0.00 C ATOM 164 O THR A 13 17.802 20.633 21.918 1.00 0.00 O ATOM 165 CB THR A 13 20.342 22.569 20.624 1.00 0.00 C ATOM 166 OG1 THR A 13 20.189 23.262 21.843 1.00 0.00 O ATOM 167 CG2 THR A 13 20.806 23.514 19.520 1.00 0.00 C ATOM 0 H THR A 13 17.566 22.988 20.921 1.00 0.00 H new ATOM 0 HA THR A 13 19.262 21.359 19.232 1.00 0.00 H new ATOM 0 HB THR A 13 21.114 21.817 20.785 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.022 23.731 22.059 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.701 24.043 19.846 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.031 22.940 18.621 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.018 24.235 19.303 1.00 0.00 H new ATOM 175 N TYR A 14 19.831 19.852 21.407 1.00 0.00 N ATOM 176 CA TYR A 14 19.882 18.472 21.846 1.00 0.00 C ATOM 177 C TYR A 14 20.955 18.229 22.897 1.00 0.00 C ATOM 178 O TYR A 14 20.616 18.325 24.074 1.00 0.00 O ATOM 179 CB TYR A 14 19.963 17.480 20.689 1.00 0.00 C ATOM 180 CG TYR A 14 19.053 17.676 19.501 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.322 18.713 18.601 1.00 0.00 C ATOM 182 CD2 TYR A 14 17.932 16.868 19.273 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.317 19.163 17.736 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.022 17.201 18.264 1.00 0.00 C ATOM 185 CZ TYR A 14 17.149 18.401 17.535 1.00 0.00 C ATOM 186 OH TYR A 14 16.351 18.606 16.448 1.00 0.00 O ATOM 0 H TYR A 14 20.777 20.165 21.190 1.00 0.00 H new ATOM 0 HA TYR A 14 18.926 18.283 22.335 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.990 17.482 20.323 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.771 16.486 21.092 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.302 19.165 18.574 1.00 0.00 H new ATOM 0 HD2 TYR A 14 17.770 15.987 19.877 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.438 20.103 17.218 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.208 16.527 18.040 1.00 0.00 H new ATOM 0 HH TYR A 14 15.592 17.987 16.478 1.00 0.00 H new ATOM 196 N PHE A 15 22.216 17.964 22.549 1.00 0.00 N ATOM 197 CA PHE A 15 23.231 17.639 23.531 1.00 0.00 C ATOM 198 C PHE A 15 24.568 18.214 23.083 1.00 0.00 C ATOM 199 O PHE A 15 24.911 18.195 21.904 1.00 0.00 O ATOM 200 CB PHE A 15 23.261 16.121 23.690 1.00 0.00 C ATOM 201 CG PHE A 15 22.446 15.613 24.854 1.00 0.00 C ATOM 202 CD1 PHE A 15 21.057 15.494 24.739 1.00 0.00 C ATOM 203 CD2 PHE A 15 23.004 15.439 26.127 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.233 15.303 25.855 1.00 0.00 C ATOM 205 CE2 PHE A 15 22.207 15.070 27.217 1.00 0.00 C ATOM 206 CZ PHE A 15 20.812 15.041 27.103 1.00 0.00 C ATOM 0 H PHE A 15 22.552 17.970 21.586 1.00 0.00 H new ATOM 0 HA PHE A 15 23.010 18.079 24.503 1.00 0.00 H new ATOM 0 HB2 PHE A 15 22.892 15.662 22.773 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.295 15.799 23.814 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.606 15.551 23.759 1.00 0.00 H new ATOM 0 HD2 PHE A 15 24.064 15.592 26.269 1.00 0.00 H new ATOM 0 HE1 PHE A 15 19.159 15.357 25.754 1.00 0.00 H new ATOM 0 HE2 PHE A 15 22.673 14.805 28.155 1.00 0.00 H new ATOM 0 HZ PHE A 15 20.194 14.821 27.961 1.00 0.00 H new ATOM 216 N GLU A 16 25.470 18.498 24.025 1.00 0.00 N ATOM 217 CA GLU A 16 26.905 18.519 23.820 1.00 0.00 C ATOM 218 C GLU A 16 27.450 17.419 22.920 1.00 0.00 C ATOM 219 O GLU A 16 27.051 16.265 23.064 1.00 0.00 O ATOM 220 CB GLU A 16 27.639 18.594 25.155 1.00 0.00 C ATOM 221 CG GLU A 16 29.150 18.773 25.041 1.00 0.00 C ATOM 222 CD GLU A 16 29.723 19.083 26.416 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.719 20.223 26.929 1.00 0.00 O1- ATOM 224 OE2 GLU A 16 30.195 18.116 27.052 1.00 0.00 O ATOM 0 H GLU A 16 25.203 18.727 24.983 1.00 0.00 H new ATOM 0 HA GLU A 16 27.105 19.430 23.256 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.231 19.423 25.733 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.436 17.683 25.718 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.606 17.868 24.640 1.00 0.00 H new ATOM 0 HG3 GLU A 16 29.381 19.581 24.347 1.00 0.00 H new ATOM 231 N GLU A 17 28.316 17.726 21.952 1.00 0.00 N ATOM 232 CA GLU A 17 28.891 16.815 20.983 1.00 0.00 C ATOM 233 C GLU A 17 30.386 17.079 20.867 1.00 0.00 C ATOM 234 O GLU A 17 31.124 16.127 21.108 1.00 0.00 O ATOM 235 CB GLU A 17 28.224 17.017 19.626 1.00 0.00 C ATOM 236 CG GLU A 17 28.905 16.311 18.457 1.00 0.00 C ATOM 237 CD GLU A 17 28.643 14.813 18.512 1.00 0.00 C ATOM 238 OE1 GLU A 17 29.349 14.069 19.226 1.00 0.00 O ATOM 239 OE2 GLU A 17 27.757 14.367 17.752 1.00 0.00 O1- ATOM 0 H GLU A 17 28.650 18.681 21.823 1.00 0.00 H new ATOM 0 HA GLU A 17 28.729 15.788 21.309 1.00 0.00 H new ATOM 0 HB2 GLU A 17 27.193 16.668 19.690 1.00 0.00 H new ATOM 0 HB3 GLU A 17 28.186 18.085 19.413 1.00 0.00 H new ATOM 0 HG2 GLU A 17 28.536 16.716 17.515 1.00 0.00 H new ATOM 0 HG3 GLU A 17 29.978 16.500 18.486 1.00 0.00 H new