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 -130:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.19) 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 20.230 20.845 26.461 1.00 0.00 N ATOM 2 CA GLY A 1 21.266 20.802 25.449 1.00 0.00 C ATOM 3 C GLY A 1 21.461 22.086 24.654 1.00 0.00 C ATOM 4 O GLY A 1 20.590 22.950 24.722 1.00 0.00 O ATOM 0 H2 GLY A 1 20.178 19.925 26.943 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.210 20.547 25.931 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.036 19.996 24.753 1.00 0.00 H new ATOM 8 N LEU A 2 22.569 22.135 23.911 1.00 0.00 N ATOM 9 CA LEU A 2 22.947 23.273 23.097 1.00 0.00 C ATOM 10 C LEU A 2 23.600 22.995 21.750 1.00 0.00 C ATOM 11 O LEU A 2 24.156 23.888 21.117 1.00 0.00 O ATOM 12 CB LEU A 2 23.829 24.180 23.951 1.00 0.00 C ATOM 13 CG LEU A 2 25.208 23.597 24.243 1.00 0.00 C ATOM 14 CD1 LEU A 2 26.280 24.676 24.121 1.00 0.00 C ATOM 15 CD2 LEU A 2 25.266 23.009 25.651 1.00 0.00 C ATOM 0 H LEU A 2 23.236 21.365 23.863 1.00 0.00 H new ATOM 0 HA LEU A 2 22.009 23.743 22.800 1.00 0.00 H new ATOM 0 HB2 LEU A 2 23.949 25.137 23.444 1.00 0.00 H new ATOM 0 HB3 LEU A 2 23.322 24.381 24.895 1.00 0.00 H new ATOM 0 HG LEU A 2 25.391 22.808 23.514 1.00 0.00 H new ATOM 0 HD11 LEU A 2 27.258 24.243 24.333 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.274 25.082 23.109 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.075 25.475 24.834 1.00 0.00 H new ATOM 0 HD21 LEU A 2 26.260 22.600 25.834 1.00 0.00 H new ATOM 0 HD22 LEU A 2 25.055 23.791 26.381 1.00 0.00 H new ATOM 0 HD23 LEU A 2 24.524 22.216 25.745 1.00 0.00 H new ATOM 27 N SER A 3 23.691 21.729 21.336 1.00 0.00 N ATOM 28 CA SER A 3 24.417 21.148 20.224 1.00 0.00 C ATOM 29 C SER A 3 23.607 20.444 19.145 1.00 0.00 C ATOM 30 O SER A 3 22.379 20.389 19.161 1.00 0.00 O ATOM 31 CB SER A 3 25.510 20.199 20.708 1.00 0.00 C ATOM 32 OG SER A 3 26.413 20.832 21.584 1.00 0.00 O ATOM 0 H SER A 3 23.189 21.001 21.845 1.00 0.00 H new ATOM 0 HA SER A 3 24.827 22.033 19.738 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.053 19.348 21.213 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.054 19.806 19.849 1.00 0.00 H new ATOM 0 HG SER A 3 27.331 20.655 21.291 1.00 0.00 H new ATOM 38 N GLN A 4 24.310 19.784 18.222 1.00 0.00 N ATOM 39 CA GLN A 4 23.753 18.907 17.211 1.00 0.00 C ATOM 40 C GLN A 4 23.784 17.451 17.652 1.00 0.00 C ATOM 41 O GLN A 4 24.848 16.953 18.013 1.00 0.00 O ATOM 42 CB GLN A 4 24.482 19.210 15.906 1.00 0.00 C ATOM 43 CG GLN A 4 24.251 20.608 15.340 1.00 0.00 C ATOM 44 CD GLN A 4 24.800 20.721 13.926 1.00 0.00 C ATOM 45 OE1 GLN A 4 24.129 21.175 13.003 1.00 0.00 O ATOM 46 NE2 GLN A 4 26.086 20.424 13.718 1.00 0.00 N ATOM 0 H GLN A 4 25.326 19.855 18.163 1.00 0.00 H new ATOM 0 HA GLN A 4 22.690 19.091 17.053 1.00 0.00 H new ATOM 0 HB2 GLN A 4 25.551 19.073 16.066 1.00 0.00 H new ATOM 0 HB3 GLN A 4 24.175 18.478 15.159 1.00 0.00 H new ATOM 0 HG2 GLN A 4 23.184 20.832 15.339 1.00 0.00 H new ATOM 0 HG3 GLN A 4 24.731 21.348 15.981 1.00 0.00 H new ATOM 0 HE21 GLN A 4 26.652 20.046 14.478 1.00 0.00 H new ATOM 0 HE22 GLN A 4 26.502 20.575 12.799 1.00 0.00 H new ATOM 55 N GLY A 5 22.612 16.811 17.676 1.00 0.00 N ATOM 56 CA GLY A 5 22.455 15.550 18.374 1.00 0.00 C ATOM 57 C GLY A 5 21.001 15.111 18.288 1.00 0.00 C ATOM 58 O GLY A 5 20.312 15.404 17.313 1.00 0.00 O ATOM 0 H GLY A 5 21.766 17.151 17.219 1.00 0.00 H new ATOM 0 HA2 GLY A 5 23.103 14.793 17.933 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.754 15.658 19.417 1.00 0.00 H new ATOM 62 N VAL A 6 20.631 14.174 19.164 1.00 0.00 N ATOM 63 CA VAL A 6 19.574 13.182 19.159 1.00 0.00 C ATOM 64 C VAL A 6 18.519 13.352 20.244 1.00 0.00 C ATOM 65 O VAL A 6 17.359 12.956 20.160 1.00 0.00 O ATOM 66 CB VAL A 6 20.097 11.749 19.122 1.00 0.00 C ATOM 67 CG1 VAL A 6 19.026 10.666 19.027 1.00 0.00 C ATOM 68 CG2 VAL A 6 20.931 11.463 17.877 1.00 0.00 C ATOM 0 H VAL A 6 21.161 14.091 20.031 1.00 0.00 H new ATOM 0 HA VAL A 6 19.058 13.377 18.219 1.00 0.00 H new ATOM 0 HB VAL A 6 20.645 11.703 20.063 1.00 0.00 H new ATOM 0 HG11 VAL A 6 19.501 9.685 19.007 1.00 0.00 H new ATOM 0 HG12 VAL A 6 18.365 10.731 19.891 1.00 0.00 H new ATOM 0 HG13 VAL A 6 18.446 10.807 18.115 1.00 0.00 H new ATOM 0 HG21 VAL A 6 21.278 10.430 17.901 1.00 0.00 H new ATOM 0 HG22 VAL A 6 20.322 11.621 16.987 1.00 0.00 H new ATOM 0 HG23 VAL A 6 21.790 12.134 17.852 1.00 0.00 H new ATOM 78 N GLU A 7 18.862 14.158 21.251 1.00 0.00 N ATOM 79 CA GLU A 7 18.013 14.523 22.366 1.00 0.00 C ATOM 80 C GLU A 7 17.713 16.014 22.302 1.00 0.00 C ATOM 81 O GLU A 7 18.463 16.751 22.940 1.00 0.00 O ATOM 82 CB GLU A 7 18.676 14.053 23.658 1.00 0.00 C ATOM 83 CG GLU A 7 17.715 14.367 24.803 1.00 0.00 C ATOM 84 CD GLU A 7 17.975 13.606 26.095 1.00 0.00 C ATOM 85 OE1 GLU A 7 18.625 12.539 26.055 1.00 0.00 O1- ATOM 86 OE2 GLU A 7 17.433 13.982 27.156 1.00 0.00 O ATOM 0 H GLU A 7 19.785 14.590 21.305 1.00 0.00 H new ATOM 0 HA GLU A 7 17.042 14.029 22.325 1.00 0.00 H new ATOM 0 HB2 GLU A 7 18.886 12.984 23.615 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.629 14.560 23.807 1.00 0.00 H new ATOM 0 HG2 GLU A 7 17.763 15.435 25.014 1.00 0.00 H new ATOM 0 HG3 GLU A 7 16.699 14.153 24.472 1.00 0.00 H new ATOM 93 N PRO A 8 16.680 16.538 21.639 1.00 0.00 N ATOM 94 CA PRO A 8 16.389 17.955 21.540 1.00 0.00 C ATOM 95 C PRO A 8 15.981 18.548 22.881 1.00 0.00 C ATOM 96 O PRO A 8 14.957 18.185 23.456 1.00 0.00 O ATOM 97 CB PRO A 8 15.272 18.167 20.522 1.00 0.00 C ATOM 98 CG PRO A 8 14.719 16.776 20.225 1.00 0.00 C ATOM 99 CD PRO A 8 15.755 15.810 20.794 1.00 0.00 C ATOM 0 HA PRO A 8 17.297 18.465 21.219 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.496 18.820 20.921 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.652 18.640 19.616 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.745 16.630 20.692 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.585 16.625 19.154 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.261 15.026 21.368 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.295 15.320 19.984 1.00 0.00 H new ATOM 107 N ASP A 9 16.871 19.384 23.420 1.00 0.00 N ATOM 108 CA ASP A 9 16.957 19.758 24.817 1.00 0.00 C ATOM 109 C ASP A 9 16.107 20.994 25.076 1.00 0.00 C ATOM 110 O ASP A 9 14.922 20.862 25.374 1.00 0.00 O ATOM 111 CB ASP A 9 18.461 19.857 25.056 1.00 0.00 C ATOM 112 CG ASP A 9 18.967 20.420 26.375 1.00 0.00 C ATOM 113 OD1 ASP A 9 18.229 20.485 27.382 1.00 0.00 O ATOM 0 H ASP A 9 17.587 19.839 22.854 1.00 0.00 H new ATOM 0 HA ASP A 9 16.540 19.057 25.540 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.877 18.856 24.945 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.881 20.467 24.256 1.00 0.00 H new ATOM 118 N ILE A 10 16.690 22.177 24.862 1.00 0.00 N ATOM 119 CA ILE A 10 15.984 23.431 25.026 1.00 0.00 C ATOM 120 C ILE A 10 15.328 23.746 23.689 1.00 0.00 C ATOM 121 O ILE A 10 15.660 24.624 22.897 1.00 0.00 O ATOM 122 CB ILE A 10 16.901 24.552 25.505 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.781 24.130 26.677 1.00 0.00 C ATOM 124 CG2 ILE A 10 15.993 25.710 25.910 1.00 0.00 C ATOM 125 CD1 ILE A 10 18.557 25.289 27.297 1.00 0.00 C ATOM 0 H ILE A 10 17.662 22.282 24.571 1.00 0.00 H new ATOM 0 HA ILE A 10 15.227 23.344 25.806 1.00 0.00 H new ATOM 0 HB ILE A 10 17.588 24.833 24.706 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.158 23.668 27.443 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.485 23.370 26.338 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.601 26.543 26.262 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.404 26.029 25.050 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.324 25.386 26.707 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.163 24.920 28.125 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.206 25.737 26.544 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.858 26.039 27.666 1.00 0.00 H new ATOM 137 N GLY A 11 14.383 22.860 23.366 1.00 0.00 N ATOM 138 CA GLY A 11 13.738 22.682 22.081 1.00 0.00 C ATOM 139 C GLY A 11 14.619 22.486 20.856 1.00 0.00 C ATOM 140 O GLY A 11 14.794 21.352 20.415 1.00 0.00 O ATOM 0 H GLY A 11 14.027 22.200 24.058 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.077 21.819 22.157 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.107 23.552 21.902 1.00 0.00 H new ATOM 144 N GLN A 12 15.018 23.601 20.240 1.00 0.00 N ATOM 145 CA GLN A 12 15.678 23.752 18.959 1.00 0.00 C ATOM 146 C GLN A 12 17.019 23.074 18.716 1.00 0.00 C ATOM 147 O GLN A 12 17.235 22.716 17.560 1.00 0.00 O ATOM 148 CB GLN A 12 15.783 25.264 18.781 1.00 0.00 C ATOM 149 CG GLN A 12 16.596 25.731 17.578 1.00 0.00 C ATOM 150 CD GLN A 12 16.410 27.215 17.297 1.00 0.00 C ATOM 151 OE1 GLN A 12 16.353 28.031 18.215 1.00 0.00 O ATOM 152 NE2 GLN A 12 16.551 27.639 16.039 1.00 0.00 N ATOM 0 H GLN A 12 14.867 24.509 20.679 1.00 0.00 H new ATOM 0 HA GLN A 12 15.079 23.217 18.222 1.00 0.00 H new ATOM 0 HB2 GLN A 12 14.776 25.673 18.697 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.225 25.688 19.683 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.652 25.526 17.754 1.00 0.00 H new ATOM 0 HG3 GLN A 12 16.302 25.157 16.699 1.00 0.00 H new ATOM 0 HE21 GLN A 12 16.599 26.964 15.276 1.00 0.00 H new ATOM 0 HE22 GLN A 12 16.611 28.638 15.841 1.00 0.00 H new ATOM 161 N THR A 13 17.868 22.875 19.726 1.00 0.00 N ATOM 162 CA THR A 13 19.123 22.149 19.678 1.00 0.00 C ATOM 163 C THR A 13 19.177 21.086 20.765 1.00 0.00 C ATOM 164 O THR A 13 18.255 21.023 21.577 1.00 0.00 O ATOM 165 CB THR A 13 20.360 23.032 19.809 1.00 0.00 C ATOM 166 OG1 THR A 13 20.221 23.885 20.924 1.00 0.00 O ATOM 167 CG2 THR A 13 20.554 23.894 18.565 1.00 0.00 C ATOM 0 H THR A 13 17.677 23.244 20.658 1.00 0.00 H new ATOM 0 HA THR A 13 19.145 21.696 18.687 1.00 0.00 H new ATOM 0 HB THR A 13 21.224 22.379 19.931 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.018 24.449 21.006 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.443 24.513 18.686 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.675 23.252 17.693 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.683 24.534 18.426 1.00 0.00 H new ATOM 175 N TYR A 14 20.165 20.191 20.822 1.00 0.00 N ATOM 176 CA TYR A 14 20.260 18.848 21.360 1.00 0.00 C ATOM 177 C TYR A 14 21.414 18.716 22.344 1.00 0.00 C ATOM 178 O TYR A 14 22.223 19.631 22.486 1.00 0.00 O ATOM 179 CB TYR A 14 20.396 17.843 20.220 1.00 0.00 C ATOM 180 CG TYR A 14 19.277 18.031 19.224 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.408 19.052 18.275 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.224 17.125 19.051 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.445 19.306 17.291 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.342 17.260 17.972 1.00 0.00 C ATOM 185 CZ TYR A 14 17.374 18.401 17.147 1.00 0.00 C ATOM 186 OH TYR A 14 16.466 18.627 16.154 1.00 0.00 O ATOM 0 H TYR A 14 21.066 20.449 20.419 1.00 0.00 H new ATOM 0 HA TYR A 14 19.345 18.636 21.913 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.359 17.971 19.725 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.374 16.828 20.616 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.292 19.672 18.303 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.091 16.316 19.755 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.521 20.176 16.656 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.626 16.477 17.769 1.00 0.00 H new ATOM 0 HH TYR A 14 15.783 17.925 16.170 1.00 0.00 H new ATOM 196 N PHE A 15 21.491 17.541 22.974 1.00 0.00 N ATOM 197 CA PHE A 15 22.567 17.191 23.879 1.00 0.00 C ATOM 198 C PHE A 15 23.908 17.361 23.179 1.00 0.00 C ATOM 199 O PHE A 15 24.072 16.856 22.071 1.00 0.00 O ATOM 200 CB PHE A 15 22.344 15.753 24.338 1.00 0.00 C ATOM 201 CG PHE A 15 21.631 15.761 25.669 1.00 0.00 C ATOM 202 CD1 PHE A 15 20.482 16.536 25.866 1.00 0.00 C ATOM 203 CD2 PHE A 15 22.258 15.139 26.755 1.00 0.00 C ATOM 204 CE1 PHE A 15 19.911 16.717 27.132 1.00 0.00 C ATOM 205 CE2 PHE A 15 21.691 15.307 28.024 1.00 0.00 C ATOM 206 CZ PHE A 15 20.544 16.091 28.211 1.00 0.00 C ATOM 0 H PHE A 15 20.795 16.803 22.863 1.00 0.00 H new ATOM 0 HA PHE A 15 22.576 17.846 24.750 1.00 0.00 H new ATOM 0 HB2 PHE A 15 21.754 15.210 23.599 1.00 0.00 H new ATOM 0 HB3 PHE A 15 23.299 15.235 24.427 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.020 17.010 25.013 1.00 0.00 H new ATOM 0 HD2 PHE A 15 23.151 14.548 26.618 1.00 0.00 H new ATOM 0 HE1 PHE A 15 19.021 17.314 27.269 1.00 0.00 H new ATOM 0 HE2 PHE A 15 22.146 14.823 28.876 1.00 0.00 H new ATOM 0 HZ PHE A 15 20.142 16.214 29.206 1.00 0.00 H new ATOM 216 N GLU A 16 24.932 17.967 23.786 1.00 0.00 N ATOM 217 CA GLU A 16 26.357 17.909 23.529 1.00 0.00 C ATOM 218 C GLU A 16 26.897 16.491 23.646 1.00 0.00 C ATOM 219 O GLU A 16 27.796 16.167 24.419 1.00 0.00 O ATOM 220 CB GLU A 16 27.027 19.050 24.288 1.00 0.00 C ATOM 221 CG GLU A 16 28.471 19.342 23.890 1.00 0.00 C ATOM 222 CD GLU A 16 29.086 20.446 24.738 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.058 20.435 25.988 1.00 0.00 O1- ATOM 224 OE2 GLU A 16 29.815 21.295 24.180 1.00 0.00 O ATOM 0 H GLU A 16 24.745 18.590 24.572 1.00 0.00 H new ATOM 0 HA GLU A 16 26.619 18.108 22.490 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.438 19.956 24.143 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.001 18.820 25.353 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.065 18.434 23.991 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.506 19.630 22.839 1.00 0.00 H new ATOM 231 N GLU A 17 26.422 15.659 22.715 1.00 0.00 N ATOM 232 CA GLU A 17 26.766 14.264 22.529 1.00 0.00 C ATOM 233 C GLU A 17 28.106 14.112 21.824 1.00 0.00 C ATOM 234 O GLU A 17 28.960 13.354 22.279 1.00 0.00 O ATOM 235 CB GLU A 17 25.601 13.799 21.658 1.00 0.00 C ATOM 236 CG GLU A 17 25.710 12.366 21.148 1.00 0.00 C ATOM 237 CD GLU A 17 24.603 12.089 20.140 1.00 0.00 C ATOM 238 OE1 GLU A 17 23.435 11.767 20.448 1.00 0.00 O1- ATOM 239 OE2 GLU A 17 24.886 12.213 18.929 1.00 0.00 O ATOM 0 H GLU A 17 25.738 15.975 22.027 1.00 0.00 H new ATOM 0 HA GLU A 17 26.888 13.695 23.451 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.678 13.896 22.230 1.00 0.00 H new ATOM 0 HB3 GLU A 17 25.517 14.468 20.802 1.00 0.00 H new ATOM 0 HG2 GLU A 17 26.684 12.209 20.684 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.638 11.668 21.982 1.00 0.00 H new