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= -0.83 (180deg=-0.83) USER MOD Single : A 3 SER OG : rot 4:sc= 0.0605 USER MOD Single : A 4 GLN : amide:sc= 0.0668 K(o=0.067,f=-1.6) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.035 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.775 21.177 26.126 1.00 0.00 N ATOM 2 CA GLY A 1 20.824 21.002 25.140 1.00 0.00 C ATOM 3 C GLY A 1 21.744 22.155 24.764 1.00 0.00 C ATOM 4 O GLY A 1 21.418 23.299 25.073 1.00 0.00 O ATOM 0 H2 GLY A 1 19.258 20.283 26.245 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.459 20.188 25.489 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.346 20.662 24.221 1.00 0.00 H new ATOM 8 N LEU A 2 22.854 21.877 24.077 1.00 0.00 N ATOM 9 CA LEU A 2 23.803 22.887 23.653 1.00 0.00 C ATOM 10 C LEU A 2 24.180 22.850 22.179 1.00 0.00 C ATOM 11 O LEU A 2 24.652 23.854 21.653 1.00 0.00 O ATOM 12 CB LEU A 2 25.008 22.760 24.582 1.00 0.00 C ATOM 13 CG LEU A 2 24.788 23.235 26.016 1.00 0.00 C ATOM 14 CD1 LEU A 2 25.742 22.423 26.887 1.00 0.00 C ATOM 15 CD2 LEU A 2 25.116 24.716 26.184 1.00 0.00 C ATOM 0 H LEU A 2 23.115 20.930 23.800 1.00 0.00 H new ATOM 0 HA LEU A 2 23.337 23.869 23.735 1.00 0.00 H new ATOM 0 HB2 LEU A 2 25.316 21.715 24.608 1.00 0.00 H new ATOM 0 HB3 LEU A 2 25.836 23.326 24.154 1.00 0.00 H new ATOM 0 HG LEU A 2 23.742 23.100 26.291 1.00 0.00 H new ATOM 0 HD11 LEU A 2 25.627 22.722 27.929 1.00 0.00 H new ATOM 0 HD12 LEU A 2 25.512 21.362 26.787 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.769 22.604 26.568 1.00 0.00 H new ATOM 0 HD21 LEU A 2 24.945 25.011 27.219 1.00 0.00 H new ATOM 0 HD22 LEU A 2 26.160 24.889 25.925 1.00 0.00 H new ATOM 0 HD23 LEU A 2 24.477 25.307 25.528 1.00 0.00 H new ATOM 27 N SER A 3 24.116 21.708 21.489 1.00 0.00 N ATOM 28 CA SER A 3 24.532 21.465 20.123 1.00 0.00 C ATOM 29 C SER A 3 23.619 20.422 19.492 1.00 0.00 C ATOM 30 O SER A 3 22.571 20.131 20.063 1.00 0.00 O ATOM 31 CB SER A 3 25.986 21.007 20.048 1.00 0.00 C ATOM 32 OG SER A 3 26.908 22.010 20.407 1.00 0.00 O ATOM 0 H SER A 3 23.738 20.863 21.917 1.00 0.00 H new ATOM 0 HA SER A 3 24.456 22.403 19.573 1.00 0.00 H new ATOM 0 HB2 SER A 3 26.122 20.147 20.704 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.202 20.672 19.033 1.00 0.00 H new ATOM 0 HG SER A 3 26.424 22.807 20.708 1.00 0.00 H new ATOM 38 N GLN A 4 23.921 19.959 18.277 1.00 0.00 N ATOM 39 CA GLN A 4 23.157 18.911 17.630 1.00 0.00 C ATOM 40 C GLN A 4 23.024 17.635 18.449 1.00 0.00 C ATOM 41 O GLN A 4 23.640 17.406 19.487 1.00 0.00 O ATOM 42 CB GLN A 4 23.741 18.586 16.259 1.00 0.00 C ATOM 43 CG GLN A 4 25.015 17.753 16.143 1.00 0.00 C ATOM 44 CD GLN A 4 26.302 18.530 16.380 1.00 0.00 C ATOM 45 OE1 GLN A 4 26.385 19.756 16.331 1.00 0.00 O ATOM 46 NE2 GLN A 4 27.418 17.813 16.531 1.00 0.00 N ATOM 0 H GLN A 4 24.703 20.305 17.721 1.00 0.00 H new ATOM 0 HA GLN A 4 22.149 19.313 17.525 1.00 0.00 H new ATOM 0 HB2 GLN A 4 22.966 18.071 15.692 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.928 19.534 15.755 1.00 0.00 H new ATOM 0 HG2 GLN A 4 24.964 16.933 16.859 1.00 0.00 H new ATOM 0 HG3 GLN A 4 25.053 17.307 15.149 1.00 0.00 H new ATOM 0 HE21 GLN A 4 27.368 16.795 16.574 1.00 0.00 H new ATOM 0 HE22 GLN A 4 28.320 18.283 16.604 1.00 0.00 H new ATOM 55 N GLY A 5 22.167 16.775 17.893 1.00 0.00 N ATOM 56 CA GLY A 5 21.856 15.532 18.571 1.00 0.00 C ATOM 57 C GLY A 5 20.641 14.813 18.005 1.00 0.00 C ATOM 58 O GLY A 5 20.054 15.084 16.960 1.00 0.00 O ATOM 0 H GLY A 5 21.692 16.917 17.001 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.720 14.870 18.511 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.686 15.738 19.628 1.00 0.00 H new ATOM 62 N VAL A 6 20.188 13.883 18.849 1.00 0.00 N ATOM 63 CA VAL A 6 19.039 13.032 18.612 1.00 0.00 C ATOM 64 C VAL A 6 18.060 13.014 19.777 1.00 0.00 C ATOM 65 O VAL A 6 16.964 12.471 19.659 1.00 0.00 O ATOM 66 CB VAL A 6 19.577 11.623 18.383 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.337 11.445 17.072 1.00 0.00 C ATOM 68 CG2 VAL A 6 20.438 11.086 19.522 1.00 0.00 C ATOM 0 H VAL A 6 20.634 13.702 19.748 1.00 0.00 H new ATOM 0 HA VAL A 6 18.486 13.415 17.754 1.00 0.00 H new ATOM 0 HB VAL A 6 18.660 11.035 18.335 1.00 0.00 H new ATOM 0 HG11 VAL A 6 20.684 10.415 16.990 1.00 0.00 H new ATOM 0 HG12 VAL A 6 19.677 11.673 16.235 1.00 0.00 H new ATOM 0 HG13 VAL A 6 21.193 12.119 17.053 1.00 0.00 H new ATOM 0 HG21 VAL A 6 20.779 10.080 19.277 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.301 11.737 19.664 1.00 0.00 H new ATOM 0 HG23 VAL A 6 19.851 11.057 20.440 1.00 0.00 H new ATOM 78 N GLU A 7 18.477 13.587 20.908 1.00 0.00 N ATOM 79 CA GLU A 7 17.656 13.772 22.088 1.00 0.00 C ATOM 80 C GLU A 7 17.426 15.251 22.361 1.00 0.00 C ATOM 81 O GLU A 7 18.243 15.864 23.043 1.00 0.00 O ATOM 82 CB GLU A 7 18.360 13.058 23.239 1.00 0.00 C ATOM 83 CG GLU A 7 17.437 12.910 24.445 1.00 0.00 C ATOM 84 CD GLU A 7 18.030 11.856 25.369 1.00 0.00 C ATOM 85 OE1 GLU A 7 18.836 12.150 26.278 1.00 0.00 O ATOM 86 OE2 GLU A 7 17.470 10.739 25.414 1.00 0.00 O1- ATOM 0 H GLU A 7 19.426 13.943 21.023 1.00 0.00 H new ATOM 0 HA GLU A 7 16.662 13.345 21.953 1.00 0.00 H new ATOM 0 HB2 GLU A 7 18.693 12.074 22.910 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.251 13.617 23.526 1.00 0.00 H new ATOM 0 HG2 GLU A 7 17.338 13.862 24.967 1.00 0.00 H new ATOM 0 HG3 GLU A 7 16.437 12.616 24.125 1.00 0.00 H new ATOM 93 N PRO A 8 16.455 15.945 21.763 1.00 0.00 N ATOM 94 CA PRO A 8 16.352 17.380 21.940 1.00 0.00 C ATOM 95 C PRO A 8 16.064 17.678 23.404 1.00 0.00 C ATOM 96 O PRO A 8 15.380 16.927 24.095 1.00 0.00 O ATOM 97 CB PRO A 8 15.240 17.848 21.005 1.00 0.00 C ATOM 98 CG PRO A 8 14.657 16.635 20.284 1.00 0.00 C ATOM 99 CD PRO A 8 15.541 15.479 20.740 1.00 0.00 C ATOM 0 HA PRO A 8 17.272 17.910 21.693 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.462 18.360 21.571 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.632 18.564 20.282 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.614 16.472 20.555 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.689 16.760 19.202 1.00 0.00 H new ATOM 0 HD2 PRO A 8 14.926 14.668 21.129 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.099 15.078 19.894 1.00 0.00 H new ATOM 107 N ASP A 9 16.585 18.829 23.836 1.00 0.00 N ATOM 108 CA ASP A 9 16.740 19.332 25.185 1.00 0.00 C ATOM 109 C ASP A 9 16.096 20.707 25.284 1.00 0.00 C ATOM 110 O ASP A 9 15.093 20.890 25.971 1.00 0.00 O ATOM 111 CB ASP A 9 18.237 19.266 25.473 1.00 0.00 C ATOM 112 CG ASP A 9 18.804 20.311 26.424 1.00 0.00 C ATOM 113 OD1 ASP A 9 18.139 20.463 27.472 1.00 0.00 O ATOM 0 H ASP A 9 16.948 19.503 23.161 1.00 0.00 H new ATOM 0 HA ASP A 9 16.229 18.751 25.953 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.461 18.280 25.881 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.768 19.347 24.525 1.00 0.00 H new ATOM 118 N ILE A 10 16.554 21.654 24.461 1.00 0.00 N ATOM 119 CA ILE A 10 15.991 22.942 24.110 1.00 0.00 C ATOM 120 C ILE A 10 14.958 22.749 23.009 1.00 0.00 C ATOM 121 O ILE A 10 14.738 21.634 22.542 1.00 0.00 O ATOM 122 CB ILE A 10 17.142 23.888 23.776 1.00 0.00 C ATOM 123 CG1 ILE A 10 18.202 23.907 24.875 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.798 25.331 23.416 1.00 0.00 C ATOM 125 CD1 ILE A 10 17.730 24.179 26.300 1.00 0.00 C ATOM 0 H ILE A 10 17.436 21.508 23.970 1.00 0.00 H new ATOM 0 HA ILE A 10 15.447 23.407 24.932 1.00 0.00 H new ATOM 0 HB ILE A 10 17.516 23.444 22.854 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.713 22.944 24.867 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.943 24.663 24.615 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.715 25.882 23.204 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.156 25.343 22.535 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.278 25.800 24.251 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.585 24.163 26.976 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.250 25.157 26.344 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.017 23.411 26.600 1.00 0.00 H new ATOM 137 N GLY A 11 14.288 23.846 22.649 1.00 0.00 N ATOM 138 CA GLY A 11 13.421 23.847 21.487 1.00 0.00 C ATOM 139 C GLY A 11 14.195 23.368 20.268 1.00 0.00 C ATOM 140 O GLY A 11 13.833 22.363 19.657 1.00 0.00 O ATOM 0 H GLY A 11 14.334 24.735 23.147 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.562 23.199 21.662 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.033 24.850 21.312 1.00 0.00 H new ATOM 144 N GLN A 12 15.307 24.043 19.969 1.00 0.00 N ATOM 145 CA GLN A 12 16.177 23.857 18.824 1.00 0.00 C ATOM 146 C GLN A 12 17.195 22.750 19.058 1.00 0.00 C ATOM 147 O GLN A 12 17.435 21.984 18.127 1.00 0.00 O ATOM 148 CB GLN A 12 16.862 25.207 18.630 1.00 0.00 C ATOM 149 CG GLN A 12 17.801 25.185 17.426 1.00 0.00 C ATOM 150 CD GLN A 12 18.626 26.423 17.100 1.00 0.00 C ATOM 151 OE1 GLN A 12 19.675 26.251 16.485 1.00 0.00 O ATOM 152 NE2 GLN A 12 18.140 27.643 17.342 1.00 0.00 N ATOM 0 H GLN A 12 15.642 24.792 20.575 1.00 0.00 H new ATOM 0 HA GLN A 12 15.617 23.548 17.941 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.109 25.983 18.492 1.00 0.00 H new ATOM 0 HB3 GLN A 12 17.424 25.464 19.528 1.00 0.00 H new ATOM 0 HG2 GLN A 12 18.495 24.357 17.568 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.201 24.951 16.547 1.00 0.00 H new ATOM 0 HE21 GLN A 12 17.266 27.751 17.856 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.643 28.467 17.013 1.00 0.00 H new ATOM 161 N THR A 13 17.745 22.470 20.241 1.00 0.00 N ATOM 162 CA THR A 13 19.029 21.811 20.378 1.00 0.00 C ATOM 163 C THR A 13 18.992 20.674 21.389 1.00 0.00 C ATOM 164 O THR A 13 17.954 20.546 22.036 1.00 0.00 O ATOM 165 CB THR A 13 20.113 22.789 20.823 1.00 0.00 C ATOM 166 OG1 THR A 13 19.909 23.161 22.168 1.00 0.00 O ATOM 167 CG2 THR A 13 20.317 24.019 19.946 1.00 0.00 C ATOM 0 H THR A 13 17.303 22.699 21.131 1.00 0.00 H new ATOM 0 HA THR A 13 19.258 21.412 19.390 1.00 0.00 H new ATOM 0 HB THR A 13 21.044 22.234 20.711 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.611 23.787 22.444 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.112 24.636 20.364 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.592 23.706 18.939 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.393 24.595 19.907 1.00 0.00 H new ATOM 175 N TYR A 14 20.094 19.926 21.485 1.00 0.00 N ATOM 176 CA TYR A 14 20.171 18.553 21.944 1.00 0.00 C ATOM 177 C TYR A 14 21.187 18.260 23.039 1.00 0.00 C ATOM 178 O TYR A 14 20.901 18.233 24.234 1.00 0.00 O ATOM 179 CB TYR A 14 20.324 17.603 20.758 1.00 0.00 C ATOM 180 CG TYR A 14 19.374 17.704 19.589 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.399 18.843 18.774 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.418 16.711 19.343 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.448 19.019 17.762 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.537 16.821 18.262 1.00 0.00 C ATOM 185 CZ TYR A 14 17.467 18.032 17.545 1.00 0.00 C ATOM 186 OH TYR A 14 16.585 18.192 16.517 1.00 0.00 O ATOM 0 H TYR A 14 21.009 20.294 21.226 1.00 0.00 H new ATOM 0 HA TYR A 14 19.218 18.376 22.443 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.334 17.729 20.368 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.257 16.586 21.145 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.160 19.593 18.928 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.360 15.851 19.994 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.466 19.909 17.150 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.915 15.984 17.979 1.00 0.00 H new ATOM 0 HH TYR A 14 15.969 17.430 16.492 1.00 0.00 H new ATOM 196 N PHE A 15 22.435 18.002 22.641 1.00 0.00 N ATOM 197 CA PHE A 15 23.548 17.702 23.518 1.00 0.00 C ATOM 198 C PHE A 15 24.794 18.440 23.053 1.00 0.00 C ATOM 199 O PHE A 15 24.903 18.826 21.890 1.00 0.00 O ATOM 200 CB PHE A 15 23.698 16.184 23.553 1.00 0.00 C ATOM 201 CG PHE A 15 22.705 15.549 24.497 1.00 0.00 C ATOM 202 CD1 PHE A 15 21.341 15.411 24.213 1.00 0.00 C ATOM 203 CD2 PHE A 15 23.141 15.347 25.812 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.413 15.155 25.230 1.00 0.00 C ATOM 205 CE2 PHE A 15 22.216 15.041 26.817 1.00 0.00 C ATOM 206 CZ PHE A 15 20.842 14.993 26.553 1.00 0.00 C ATOM 0 H PHE A 15 22.699 17.999 21.656 1.00 0.00 H new ATOM 0 HA PHE A 15 23.377 18.049 24.537 1.00 0.00 H new ATOM 0 HB2 PHE A 15 23.557 15.781 22.550 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.711 15.925 23.861 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.999 15.504 23.193 1.00 0.00 H new ATOM 0 HD2 PHE A 15 24.191 15.427 26.051 1.00 0.00 H new ATOM 0 HE1 PHE A 15 19.362 15.082 24.993 1.00 0.00 H new ATOM 0 HE2 PHE A 15 22.570 14.838 27.817 1.00 0.00 H new ATOM 0 HZ PHE A 15 20.131 14.835 27.350 1.00 0.00 H new ATOM 216 N GLU A 16 25.874 18.474 23.837 1.00 0.00 N ATOM 217 CA GLU A 16 27.179 19.033 23.547 1.00 0.00 C ATOM 218 C GLU A 16 28.033 17.954 22.896 1.00 0.00 C ATOM 219 O GLU A 16 28.896 17.351 23.529 1.00 0.00 O ATOM 220 CB GLU A 16 27.778 19.604 24.829 1.00 0.00 C ATOM 221 CG GLU A 16 28.816 20.680 24.527 1.00 0.00 C ATOM 222 CD GLU A 16 29.732 20.832 25.733 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.218 20.987 26.862 1.00 0.00 O1- ATOM 224 OE2 GLU A 16 30.963 20.893 25.523 1.00 0.00 O ATOM 0 H GLU A 16 25.845 18.072 24.774 1.00 0.00 H new ATOM 0 HA GLU A 16 27.118 19.862 22.842 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.985 20.025 25.447 1.00 0.00 H new ATOM 0 HB3 GLU A 16 28.240 18.802 25.405 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.396 20.408 23.645 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.324 21.627 24.305 1.00 0.00 H new ATOM 231 N GLU A 17 27.643 17.625 21.663 1.00 0.00 N ATOM 232 CA GLU A 17 28.101 16.453 20.946 1.00 0.00 C ATOM 233 C GLU A 17 29.615 16.436 20.788 1.00 0.00 C ATOM 234 O GLU A 17 30.326 15.452 20.982 1.00 0.00 O ATOM 235 CB GLU A 17 27.317 16.319 19.643 1.00 0.00 C ATOM 236 CG GLU A 17 26.151 15.337 19.720 1.00 0.00 C ATOM 237 CD GLU A 17 26.549 13.873 19.607 1.00 0.00 C ATOM 238 OE1 GLU A 17 26.578 13.335 18.479 1.00 0.00 O ATOM 239 OE2 GLU A 17 26.691 13.168 20.630 1.00 0.00 O1- ATOM 0 H GLU A 17 26.981 18.188 21.129 1.00 0.00 H new ATOM 0 HA GLU A 17 27.893 15.556 21.530 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.935 17.299 19.358 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.997 15.999 18.853 1.00 0.00 H new ATOM 0 HG2 GLU A 17 25.629 15.486 20.665 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.443 15.570 18.925 1.00 0.00 H new