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 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.537 X(o=-0.54,f=-0.73) USER MOD Single : A 12 GLN : amide:sc= 0.464 X(o=0.46,f=0) USER MOD Single : A 13 THR OG1 : rot -21:sc= 0.364 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.559 21.102 26.159 1.00 0.00 N ATOM 2 CA GLY A 1 20.646 21.016 25.205 1.00 0.00 C ATOM 3 C GLY A 1 21.396 22.300 24.882 1.00 0.00 C ATOM 4 O GLY A 1 21.166 23.327 25.519 1.00 0.00 O ATOM 0 H2 GLY A 1 19.135 20.161 26.288 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.367 20.290 25.580 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.246 20.616 24.273 1.00 0.00 H new ATOM 8 N LEU A 2 22.320 22.219 23.922 1.00 0.00 N ATOM 9 CA LEU A 2 22.955 23.324 23.232 1.00 0.00 C ATOM 10 C LEU A 2 23.515 23.089 21.837 1.00 0.00 C ATOM 11 O LEU A 2 23.842 24.019 21.104 1.00 0.00 O ATOM 12 CB LEU A 2 23.861 24.121 24.167 1.00 0.00 C ATOM 13 CG LEU A 2 24.799 23.354 25.095 1.00 0.00 C ATOM 14 CD1 LEU A 2 25.750 22.410 24.363 1.00 0.00 C ATOM 15 CD2 LEU A 2 25.643 24.275 25.969 1.00 0.00 C ATOM 0 H LEU A 2 22.661 21.317 23.590 1.00 0.00 H new ATOM 0 HA LEU A 2 22.113 23.959 22.956 1.00 0.00 H new ATOM 0 HB2 LEU A 2 24.470 24.785 23.553 1.00 0.00 H new ATOM 0 HB3 LEU A 2 23.225 24.754 24.786 1.00 0.00 H new ATOM 0 HG LEU A 2 24.122 22.766 25.714 1.00 0.00 H new ATOM 0 HD11 LEU A 2 26.385 21.900 25.087 1.00 0.00 H new ATOM 0 HD12 LEU A 2 25.173 21.673 23.804 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.372 22.982 23.674 1.00 0.00 H new ATOM 0 HD21 LEU A 2 26.291 23.676 26.609 1.00 0.00 H new ATOM 0 HD22 LEU A 2 26.253 24.919 25.336 1.00 0.00 H new ATOM 0 HD23 LEU A 2 24.989 24.889 26.588 1.00 0.00 H new ATOM 27 N SER A 3 23.714 21.827 21.450 1.00 0.00 N ATOM 28 CA SER A 3 24.289 21.386 20.195 1.00 0.00 C ATOM 29 C SER A 3 23.428 20.314 19.541 1.00 0.00 C ATOM 30 O SER A 3 22.626 19.636 20.178 1.00 0.00 O ATOM 31 CB SER A 3 25.721 20.894 20.389 1.00 0.00 C ATOM 32 OG SER A 3 26.515 22.058 20.381 1.00 0.00 O ATOM 0 H SER A 3 23.459 21.042 22.049 1.00 0.00 H new ATOM 0 HA SER A 3 24.318 22.245 19.525 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.827 20.351 21.328 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.014 20.211 19.591 1.00 0.00 H new ATOM 0 HG SER A 3 27.456 21.813 20.504 1.00 0.00 H new ATOM 38 N GLN A 4 23.701 20.051 18.261 1.00 0.00 N ATOM 39 CA GLN A 4 22.975 19.157 17.381 1.00 0.00 C ATOM 40 C GLN A 4 23.149 17.711 17.824 1.00 0.00 C ATOM 41 O GLN A 4 24.166 17.296 18.375 1.00 0.00 O ATOM 42 CB GLN A 4 23.459 19.253 15.935 1.00 0.00 C ATOM 43 CG GLN A 4 23.149 20.546 15.187 1.00 0.00 C ATOM 44 CD GLN A 4 23.805 21.802 15.742 1.00 0.00 C ATOM 45 OE1 GLN A 4 25.001 21.940 15.991 1.00 0.00 O ATOM 46 NE2 GLN A 4 22.954 22.753 16.133 1.00 0.00 N ATOM 0 H GLN A 4 24.490 20.491 17.788 1.00 0.00 H new ATOM 0 HA GLN A 4 21.929 19.460 17.435 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.539 19.108 15.929 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.023 18.425 15.376 1.00 0.00 H new ATOM 0 HG2 GLN A 4 23.457 20.426 14.148 1.00 0.00 H new ATOM 0 HG3 GLN A 4 22.069 20.693 15.185 1.00 0.00 H new ATOM 0 HE21 GLN A 4 21.958 22.658 15.936 1.00 0.00 H new ATOM 0 HE22 GLN A 4 23.300 23.575 16.628 1.00 0.00 H new ATOM 55 N GLY A 5 22.094 16.901 17.714 1.00 0.00 N ATOM 56 CA GLY A 5 22.117 15.533 18.192 1.00 0.00 C ATOM 57 C GLY A 5 20.793 14.868 17.845 1.00 0.00 C ATOM 58 O GLY A 5 20.192 15.080 16.794 1.00 0.00 O ATOM 0 H GLY A 5 21.208 17.181 17.292 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.944 14.988 17.736 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.278 15.513 19.270 1.00 0.00 H new ATOM 62 N VAL A 6 20.397 13.909 18.686 1.00 0.00 N ATOM 63 CA VAL A 6 19.294 12.969 18.671 1.00 0.00 C ATOM 64 C VAL A 6 18.285 13.083 19.805 1.00 0.00 C ATOM 65 O VAL A 6 17.155 12.627 19.653 1.00 0.00 O ATOM 66 CB VAL A 6 19.904 11.573 18.578 1.00 0.00 C ATOM 67 CG1 VAL A 6 18.908 10.424 18.451 1.00 0.00 C ATOM 68 CG2 VAL A 6 20.874 11.472 17.405 1.00 0.00 C ATOM 0 H VAL A 6 20.946 13.760 19.533 1.00 0.00 H new ATOM 0 HA VAL A 6 18.674 13.207 17.807 1.00 0.00 H new ATOM 0 HB VAL A 6 20.409 11.457 19.537 1.00 0.00 H new ATOM 0 HG11 VAL A 6 19.448 9.479 18.392 1.00 0.00 H new ATOM 0 HG12 VAL A 6 18.252 10.413 19.321 1.00 0.00 H new ATOM 0 HG13 VAL A 6 18.312 10.558 17.549 1.00 0.00 H new ATOM 0 HG21 VAL A 6 21.292 10.466 17.364 1.00 0.00 H new ATOM 0 HG22 VAL A 6 20.344 11.682 16.476 1.00 0.00 H new ATOM 0 HG23 VAL A 6 21.679 12.195 17.535 1.00 0.00 H new ATOM 78 N GLU A 7 18.662 13.684 20.936 1.00 0.00 N ATOM 79 CA GLU A 7 17.879 13.849 22.144 1.00 0.00 C ATOM 80 C GLU A 7 17.542 15.309 22.408 1.00 0.00 C ATOM 81 O GLU A 7 18.321 16.018 23.041 1.00 0.00 O ATOM 82 CB GLU A 7 18.647 13.301 23.343 1.00 0.00 C ATOM 83 CG GLU A 7 17.993 13.274 24.721 1.00 0.00 C ATOM 84 CD GLU A 7 16.715 12.446 24.743 1.00 0.00 C ATOM 85 OE1 GLU A 7 16.703 11.198 24.685 1.00 0.00 O1- ATOM 86 OE2 GLU A 7 15.728 13.214 24.750 1.00 0.00 O ATOM 0 H GLU A 7 19.591 14.095 21.029 1.00 0.00 H new ATOM 0 HA GLU A 7 16.949 13.299 22.002 1.00 0.00 H new ATOM 0 HB2 GLU A 7 18.937 12.278 23.102 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.566 13.881 23.432 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.698 12.868 25.446 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.767 14.294 25.033 1.00 0.00 H new ATOM 93 N PRO A 8 16.512 15.937 21.836 1.00 0.00 N ATOM 94 CA PRO A 8 16.308 17.372 21.851 1.00 0.00 C ATOM 95 C PRO A 8 15.972 17.817 23.267 1.00 0.00 C ATOM 96 O PRO A 8 15.352 17.096 24.046 1.00 0.00 O ATOM 97 CB PRO A 8 15.220 17.701 20.834 1.00 0.00 C ATOM 98 CG PRO A 8 14.751 16.338 20.332 1.00 0.00 C ATOM 99 CD PRO A 8 15.637 15.241 20.915 1.00 0.00 C ATOM 0 HA PRO A 8 17.207 17.918 21.564 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.403 18.259 21.291 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.608 18.313 20.020 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.713 16.171 20.620 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.788 16.308 19.243 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.045 14.482 21.426 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.204 14.732 20.136 1.00 0.00 H new ATOM 107 N ASP A 9 16.377 19.019 23.682 1.00 0.00 N ATOM 108 CA ASP A 9 16.550 19.487 25.042 1.00 0.00 C ATOM 109 C ASP A 9 16.063 20.919 25.211 1.00 0.00 C ATOM 110 O ASP A 9 15.022 21.143 25.824 1.00 0.00 O ATOM 111 CB ASP A 9 18.019 19.300 25.413 1.00 0.00 C ATOM 112 CG ASP A 9 18.600 20.228 26.471 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.894 20.424 27.483 1.00 0.00 O ATOM 0 H ASP A 9 16.611 19.748 23.008 1.00 0.00 H new ATOM 0 HA ASP A 9 15.936 18.905 25.729 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.151 18.274 25.756 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.612 19.412 24.505 1.00 0.00 H new ATOM 118 N ILE A 10 16.782 21.940 24.736 1.00 0.00 N ATOM 119 CA ILE A 10 16.286 23.300 24.706 1.00 0.00 C ATOM 120 C ILE A 10 16.109 23.631 23.231 1.00 0.00 C ATOM 121 O ILE A 10 16.986 23.361 22.414 1.00 0.00 O ATOM 122 CB ILE A 10 17.274 24.224 25.412 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.434 23.948 26.904 1.00 0.00 C ATOM 124 CG2 ILE A 10 17.090 25.717 25.155 1.00 0.00 C ATOM 125 CD1 ILE A 10 16.279 24.380 27.803 1.00 0.00 C ATOM 0 H ILE A 10 17.726 21.836 24.363 1.00 0.00 H new ATOM 0 HA ILE A 10 15.340 23.426 25.232 1.00 0.00 H new ATOM 0 HB ILE A 10 18.210 23.953 24.923 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.589 22.878 27.038 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.340 24.447 27.248 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.846 26.277 25.706 1.00 0.00 H new ATOM 0 HG22 ILE A 10 17.195 25.918 24.089 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.098 26.024 25.486 1.00 0.00 H new ATOM 0 HD11 ILE A 10 16.511 24.131 28.838 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.131 25.456 27.713 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.369 23.862 27.500 1.00 0.00 H new ATOM 137 N GLY A 11 15.022 24.363 22.972 1.00 0.00 N ATOM 138 CA GLY A 11 14.775 25.196 21.812 1.00 0.00 C ATOM 139 C GLY A 11 14.746 24.375 20.531 1.00 0.00 C ATOM 140 O GLY A 11 13.658 24.001 20.097 1.00 0.00 O ATOM 0 H GLY A 11 14.237 24.384 23.623 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.825 25.717 21.933 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.550 25.959 21.739 1.00 0.00 H new ATOM 144 N GLN A 12 15.896 24.233 19.870 1.00 0.00 N ATOM 145 CA GLN A 12 16.269 23.527 18.660 1.00 0.00 C ATOM 146 C GLN A 12 17.534 22.694 18.808 1.00 0.00 C ATOM 147 O GLN A 12 18.180 22.402 17.804 1.00 0.00 O ATOM 148 CB GLN A 12 16.367 24.607 17.587 1.00 0.00 C ATOM 149 CG GLN A 12 15.108 25.341 17.133 1.00 0.00 C ATOM 150 CD GLN A 12 14.171 24.370 16.430 1.00 0.00 C ATOM 151 OE1 GLN A 12 14.087 24.430 15.205 1.00 0.00 O ATOM 152 NE2 GLN A 12 13.275 23.657 17.117 1.00 0.00 N ATOM 0 H GLN A 12 16.723 24.696 20.248 1.00 0.00 H new ATOM 0 HA GLN A 12 15.527 22.774 18.394 1.00 0.00 H new ATOM 0 HB2 GLN A 12 17.070 25.359 17.945 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.813 24.149 16.704 1.00 0.00 H new ATOM 0 HG2 GLN A 12 14.607 25.787 17.992 1.00 0.00 H new ATOM 0 HG3 GLN A 12 15.374 26.156 16.460 1.00 0.00 H new ATOM 0 HE21 GLN A 12 13.338 23.602 18.134 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.528 23.167 16.625 1.00 0.00 H new ATOM 161 N THR A 13 17.949 22.346 20.028 1.00 0.00 N ATOM 162 CA THR A 13 19.223 21.727 20.335 1.00 0.00 C ATOM 163 C THR A 13 19.115 20.674 21.428 1.00 0.00 C ATOM 164 O THR A 13 18.190 20.575 22.232 1.00 0.00 O ATOM 165 CB THR A 13 20.286 22.740 20.750 1.00 0.00 C ATOM 166 OG1 THR A 13 19.943 23.452 21.918 1.00 0.00 O ATOM 167 CG2 THR A 13 20.649 23.716 19.634 1.00 0.00 C ATOM 0 H THR A 13 17.376 22.498 20.858 1.00 0.00 H new ATOM 0 HA THR A 13 19.526 21.250 19.403 1.00 0.00 H new ATOM 0 HB THR A 13 21.167 22.137 20.970 1.00 0.00 H new ATOM 0 HG1 THR A 13 18.974 23.408 22.055 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.409 24.411 19.991 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.036 23.163 18.778 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.761 24.273 19.334 1.00 0.00 H new ATOM 175 N TYR A 14 20.154 19.841 21.536 1.00 0.00 N ATOM 176 CA TYR A 14 20.082 18.481 22.031 1.00 0.00 C ATOM 177 C TYR A 14 21.074 18.142 23.135 1.00 0.00 C ATOM 178 O TYR A 14 20.758 18.229 24.319 1.00 0.00 O ATOM 179 CB TYR A 14 20.198 17.534 20.840 1.00 0.00 C ATOM 180 CG TYR A 14 19.311 17.730 19.635 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.601 18.785 18.762 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.341 16.762 19.345 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.717 19.016 17.701 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.555 16.935 18.200 1.00 0.00 C ATOM 185 CZ TYR A 14 17.649 18.130 17.459 1.00 0.00 C ATOM 186 OH TYR A 14 16.829 18.303 16.383 1.00 0.00 O ATOM 0 H TYR A 14 21.100 20.114 21.269 1.00 0.00 H new ATOM 0 HA TYR A 14 19.117 18.363 22.524 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.231 17.573 20.493 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.024 16.524 21.210 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.477 19.400 18.902 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.203 15.905 19.988 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.855 19.878 17.065 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.878 16.155 17.885 1.00 0.00 H new ATOM 0 HH TYR A 14 16.149 17.598 16.374 1.00 0.00 H new ATOM 196 N PHE A 15 22.287 17.709 22.783 1.00 0.00 N ATOM 197 CA PHE A 15 23.354 17.430 23.723 1.00 0.00 C ATOM 198 C PHE A 15 24.698 17.885 23.173 1.00 0.00 C ATOM 199 O PHE A 15 24.961 17.885 21.972 1.00 0.00 O ATOM 200 CB PHE A 15 23.248 15.990 24.218 1.00 0.00 C ATOM 201 CG PHE A 15 22.325 15.757 25.390 1.00 0.00 C ATOM 202 CD1 PHE A 15 20.949 15.548 25.243 1.00 0.00 C ATOM 203 CD2 PHE A 15 22.908 15.604 26.654 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.105 15.357 26.343 1.00 0.00 C ATOM 205 CE2 PHE A 15 22.046 15.583 27.756 1.00 0.00 C ATOM 206 CZ PHE A 15 20.656 15.479 27.624 1.00 0.00 C ATOM 0 H PHE A 15 22.552 17.542 21.812 1.00 0.00 H new ATOM 0 HA PHE A 15 23.252 18.027 24.629 1.00 0.00 H new ATOM 0 HB2 PHE A 15 22.914 15.366 23.389 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.245 15.648 24.493 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.525 15.534 24.250 1.00 0.00 H new ATOM 0 HD2 PHE A 15 23.977 15.506 26.773 1.00 0.00 H new ATOM 0 HE1 PHE A 15 19.060 15.122 26.207 1.00 0.00 H new ATOM 0 HE2 PHE A 15 22.469 15.650 28.747 1.00 0.00 H new ATOM 0 HZ PHE A 15 20.019 15.493 28.496 1.00 0.00 H new ATOM 216 N GLU A 16 25.665 18.213 24.034 1.00 0.00 N ATOM 217 CA GLU A 16 26.968 18.733 23.672 1.00 0.00 C ATOM 218 C GLU A 16 27.855 17.814 22.845 1.00 0.00 C ATOM 219 O GLU A 16 28.653 17.015 23.332 1.00 0.00 O ATOM 220 CB GLU A 16 27.740 19.233 24.891 1.00 0.00 C ATOM 221 CG GLU A 16 29.033 20.010 24.660 1.00 0.00 C ATOM 222 CD GLU A 16 29.503 20.766 25.895 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.699 20.090 26.928 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.641 22.007 25.854 1.00 0.00 O1- ATOM 0 H GLU A 16 25.547 18.116 25.043 1.00 0.00 H new ATOM 0 HA GLU A 16 26.721 19.564 23.012 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.070 19.867 25.471 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.978 18.369 25.511 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.814 19.318 24.345 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.885 20.716 23.843 1.00 0.00 H new ATOM 231 N GLU A 17 27.845 18.050 21.531 1.00 0.00 N ATOM 232 CA GLU A 17 28.619 17.379 20.506 1.00 0.00 C ATOM 233 C GLU A 17 29.634 18.358 19.933 1.00 0.00 C ATOM 234 O GLU A 17 29.240 19.408 19.431 1.00 0.00 O ATOM 235 CB GLU A 17 27.761 16.831 19.370 1.00 0.00 C ATOM 236 CG GLU A 17 27.179 15.502 19.841 1.00 0.00 C ATOM 237 CD GLU A 17 28.205 14.380 19.798 1.00 0.00 C ATOM 238 OE1 GLU A 17 28.771 13.981 18.757 1.00 0.00 O ATOM 239 OE2 GLU A 17 28.412 13.755 20.862 1.00 0.00 O1- ATOM 0 H GLU A 17 27.246 18.774 21.134 1.00 0.00 H new ATOM 0 HA GLU A 17 29.109 16.527 20.978 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.965 17.531 19.118 1.00 0.00 H new ATOM 0 HB3 GLU A 17 28.359 16.691 18.470 1.00 0.00 H new ATOM 0 HG2 GLU A 17 26.805 15.611 20.859 1.00 0.00 H new ATOM 0 HG3 GLU A 17 26.327 15.238 19.215 1.00 0.00 H new