USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 95 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 Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -112:sc= 0.102 (180deg=-0.356) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -11! C(o=-11!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.314 62.070 61.039 1.00 0.00 N ATOM 8 CA ASP A 1 24.591 62.968 60.095 1.00 0.00 C ATOM 9 C ASP A 1 23.770 62.127 59.114 1.00 0.00 C ATOM 10 O ASP A 1 24.276 61.221 58.482 1.00 0.00 O ATOM 11 CB ASP A 1 25.603 63.814 59.320 1.00 0.00 C ATOM 12 CG ASP A 1 24.877 64.977 58.646 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.659 64.956 58.631 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.551 65.869 58.159 1.00 0.00 O ATOM 0 H1 ASP A 1 25.871 62.643 61.705 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.626 61.496 61.567 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.950 61.444 60.505 1.00 0.00 H new ATOM 0 HA ASP A 1 23.924 63.622 60.656 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.371 64.192 59.995 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.108 63.203 58.572 1.00 0.00 H new ATOM 19 N LYS A 2 22.503 62.419 58.985 1.00 0.00 N ATOM 20 CA LYS A 2 21.647 61.636 58.047 1.00 0.00 C ATOM 21 C LYS A 2 21.951 62.049 56.606 1.00 0.00 C ATOM 22 O LYS A 2 21.869 61.252 55.692 1.00 0.00 O ATOM 23 CB LYS A 2 20.173 61.908 58.353 1.00 0.00 C ATOM 24 CG LYS A 2 19.300 60.894 57.610 1.00 0.00 C ATOM 25 CD LYS A 2 18.391 61.629 56.623 1.00 0.00 C ATOM 26 CE LYS A 2 17.871 60.643 55.575 1.00 0.00 C ATOM 27 NZ LYS A 2 18.972 60.294 54.632 1.00 0.00 N ATOM 0 H LYS A 2 22.024 63.166 59.489 1.00 0.00 H new ATOM 0 HA LYS A 2 21.856 60.573 58.171 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.995 61.839 59.426 1.00 0.00 H new ATOM 0 HB3 LYS A 2 19.909 62.921 58.050 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.927 60.178 57.079 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.699 60.326 58.320 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.556 62.086 57.153 1.00 0.00 H new ATOM 0 HD3 LYS A 2 18.941 62.436 56.138 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.495 59.743 56.062 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.036 61.082 55.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 18.762 60.687 53.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 19.867 60.692 54.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 19.056 59.260 54.564 1.00 0.00 H new ATOM 41 N ASP A 3 22.299 63.288 56.392 1.00 0.00 N ATOM 42 CA ASP A 3 22.604 63.744 55.006 1.00 0.00 C ATOM 43 C ASP A 3 24.111 63.655 54.759 1.00 0.00 C ATOM 44 O ASP A 3 24.566 63.649 53.632 1.00 0.00 O ATOM 45 CB ASP A 3 22.141 65.192 54.829 1.00 0.00 C ATOM 46 CG ASP A 3 21.087 65.264 53.721 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.912 64.275 53.029 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.472 66.309 53.584 1.00 0.00 O ATOM 0 H ASP A 3 22.385 64.003 57.115 1.00 0.00 H new ATOM 0 HA ASP A 3 22.081 63.107 54.292 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.726 65.568 55.764 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.990 65.828 54.578 1.00 0.00 H new ATOM 53 N GLY A 4 24.890 63.584 55.803 1.00 0.00 N ATOM 54 CA GLY A 4 26.367 63.493 55.627 1.00 0.00 C ATOM 55 C GLY A 4 26.932 64.876 55.301 1.00 0.00 C ATOM 56 O GLY A 4 27.873 65.010 54.543 1.00 0.00 O ATOM 0 H GLY A 4 24.568 63.585 56.771 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.828 63.106 56.536 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.605 62.794 54.826 1.00 0.00 H new ATOM 60 N ASP A 5 26.369 65.908 55.868 1.00 0.00 N ATOM 61 CA ASP A 5 26.878 67.280 55.590 1.00 0.00 C ATOM 62 C ASP A 5 27.780 67.730 56.742 1.00 0.00 C ATOM 63 O ASP A 5 28.649 68.562 56.574 1.00 0.00 O ATOM 64 CB ASP A 5 25.699 68.246 55.458 1.00 0.00 C ATOM 65 CG ASP A 5 25.012 68.401 56.815 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.225 67.535 57.160 1.00 0.00 O ATOM 67 OD2 ASP A 5 25.285 69.383 57.486 1.00 0.00 O ATOM 0 H ASP A 5 25.579 65.860 56.511 1.00 0.00 H new ATOM 0 HA ASP A 5 27.448 67.275 54.661 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.048 69.216 55.102 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.990 67.872 54.720 1.00 0.00 H new ATOM 72 N GLY A 6 27.580 67.184 57.911 1.00 0.00 N ATOM 73 CA GLY A 6 28.428 67.579 59.071 1.00 0.00 C ATOM 74 C GLY A 6 27.553 68.199 60.163 1.00 0.00 C ATOM 75 O GLY A 6 28.034 68.586 61.209 1.00 0.00 O ATOM 0 H GLY A 6 26.867 66.483 58.112 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.953 66.708 59.463 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.188 68.292 58.752 1.00 0.00 H new ATOM 79 N TYR A 7 26.272 68.300 59.930 1.00 0.00 N ATOM 80 CA TYR A 7 25.376 68.899 60.959 1.00 0.00 C ATOM 81 C TYR A 7 24.098 68.065 61.079 1.00 0.00 C ATOM 82 O TYR A 7 23.554 67.599 60.096 1.00 0.00 O ATOM 83 CB TYR A 7 25.020 70.330 60.554 1.00 0.00 C ATOM 84 CG TYR A 7 26.223 71.220 60.755 1.00 0.00 C ATOM 85 CD1 TYR A 7 26.802 71.337 62.025 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.762 71.925 59.672 1.00 0.00 C ATOM 87 CE1 TYR A 7 27.919 72.159 62.212 1.00 0.00 C ATOM 88 CE2 TYR A 7 27.880 72.748 59.859 1.00 0.00 C ATOM 89 CZ TYR A 7 28.458 72.865 61.129 1.00 0.00 C ATOM 90 OH TYR A 7 29.560 73.675 61.314 1.00 0.00 O ATOM 0 H TYR A 7 25.809 67.994 59.074 1.00 0.00 H new ATOM 0 HA TYR A 7 25.888 68.911 61.921 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.704 70.357 59.511 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.182 70.691 61.151 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.386 70.793 62.860 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.316 71.834 58.693 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.365 72.249 63.191 1.00 0.00 H new ATOM 0 HE2 TYR A 7 28.296 73.292 59.024 1.00 0.00 H new ATOM 0 HH TYR A 7 29.807 74.091 60.462 1.00 0.00 H new ATOM 100 N ILE A 8 23.620 67.874 62.281 1.00 0.00 N ATOM 101 CA ILE A 8 22.380 67.070 62.482 1.00 0.00 C ATOM 102 C ILE A 8 21.243 67.993 62.934 1.00 0.00 C ATOM 103 O ILE A 8 21.383 68.749 63.875 1.00 0.00 O ATOM 104 CB ILE A 8 22.641 66.006 63.552 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.535 64.912 62.967 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.319 65.382 64.006 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.963 65.084 63.488 1.00 0.00 C ATOM 0 H ILE A 8 24.038 68.242 63.135 1.00 0.00 H new ATOM 0 HA ILE A 8 22.097 66.584 61.548 1.00 0.00 H new ATOM 0 HB ILE A 8 23.131 66.473 64.407 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.152 63.929 63.243 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.525 64.964 61.878 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.516 64.627 64.767 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.675 66.157 64.422 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.824 64.918 63.153 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.599 64.304 63.070 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.344 66.061 63.190 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.965 65.010 64.575 1.00 0.00 H new ATOM 119 N SER A 9 20.117 67.937 62.272 1.00 0.00 N ATOM 120 CA SER A 9 18.973 68.811 62.667 1.00 0.00 C ATOM 121 C SER A 9 18.157 68.126 63.766 1.00 0.00 C ATOM 122 O SER A 9 18.495 67.053 64.226 1.00 0.00 O ATOM 123 CB SER A 9 18.076 69.061 61.452 1.00 0.00 C ATOM 124 OG SER A 9 18.843 69.649 60.410 1.00 0.00 O ATOM 0 H SER A 9 19.940 67.325 61.476 1.00 0.00 H new ATOM 0 HA SER A 9 19.358 69.761 63.039 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.638 68.123 61.111 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.250 69.718 61.725 1.00 0.00 H new ATOM 0 HG SER A 9 18.270 69.808 59.631 1.00 0.00 H new ATOM 130 N ALA A 10 17.082 68.737 64.187 1.00 0.00 N ATOM 131 CA ALA A 10 16.243 68.120 65.253 1.00 0.00 C ATOM 132 C ALA A 10 15.703 66.777 64.759 1.00 0.00 C ATOM 133 O ALA A 10 16.145 65.727 65.181 1.00 0.00 O ATOM 134 CB ALA A 10 15.073 69.048 65.585 1.00 0.00 C ATOM 0 H ALA A 10 16.749 69.636 63.839 1.00 0.00 H new ATOM 0 HA ALA A 10 16.847 67.965 66.147 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.460 68.596 66.365 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.457 70.006 65.935 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.468 69.204 64.692 1.00 0.00 H new ATOM 140 N ALA A 11 14.755 66.800 63.860 1.00 0.00 N ATOM 141 CA ALA A 11 14.199 65.522 63.336 1.00 0.00 C ATOM 142 C ALA A 11 15.351 64.647 62.845 1.00 0.00 C ATOM 143 O ALA A 11 15.230 63.443 62.735 1.00 0.00 O ATOM 144 CB ALA A 11 13.246 65.814 62.175 1.00 0.00 C ATOM 0 H ALA A 11 14.344 67.647 63.468 1.00 0.00 H new ATOM 0 HA ALA A 11 13.652 65.006 64.125 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.840 64.877 61.793 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.430 66.447 62.524 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.788 66.326 61.380 1.00 0.00 H new ATOM 150 N GLU A 12 16.472 65.248 62.555 1.00 0.00 N ATOM 151 CA GLU A 12 17.641 64.463 62.078 1.00 0.00 C ATOM 152 C GLU A 12 18.276 63.741 63.265 1.00 0.00 C ATOM 153 O GLU A 12 18.336 62.528 63.310 1.00 0.00 O ATOM 154 CB GLU A 12 18.664 65.413 61.455 1.00 0.00 C ATOM 155 CG GLU A 12 19.383 64.711 60.304 1.00 0.00 C ATOM 156 CD GLU A 12 20.144 65.747 59.477 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.657 66.686 60.068 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.202 65.587 58.267 1.00 0.00 O ATOM 0 H GLU A 12 16.627 66.253 62.629 1.00 0.00 H new ATOM 0 HA GLU A 12 17.319 63.734 61.334 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.166 66.312 61.091 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.386 65.731 62.208 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.073 63.962 60.694 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.663 64.186 59.677 1.00 0.00 H new ATOM 165 N ALA A 13 18.743 64.481 64.233 1.00 0.00 N ATOM 166 CA ALA A 13 19.366 63.845 65.425 1.00 0.00 C ATOM 167 C ALA A 13 18.446 62.740 65.921 1.00 0.00 C ATOM 168 O ALA A 13 18.881 61.664 66.280 1.00 0.00 O ATOM 169 CB ALA A 13 19.547 64.891 66.526 1.00 0.00 C ATOM 0 H ALA A 13 18.719 65.501 64.249 1.00 0.00 H new ATOM 0 HA ALA A 13 20.339 63.431 65.162 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.003 64.425 67.399 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.191 65.692 66.164 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.576 65.302 66.800 1.00 0.00 H new ATOM 175 N ALA A 14 17.171 62.995 65.925 1.00 0.00 N ATOM 176 CA ALA A 14 16.216 61.951 66.379 1.00 0.00 C ATOM 177 C ALA A 14 16.564 60.653 65.657 1.00 0.00 C ATOM 178 O ALA A 14 16.456 59.572 66.201 1.00 0.00 O ATOM 179 CB ALA A 14 14.787 62.372 66.027 1.00 0.00 C ATOM 0 H ALA A 14 16.749 63.877 65.635 1.00 0.00 H new ATOM 0 HA ALA A 14 16.283 61.815 67.458 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.089 61.605 66.361 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.553 63.315 66.521 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.700 62.497 64.948 1.00 0.00 H new ATOM 185 N ALA A 15 16.993 60.764 64.431 1.00 0.00 N ATOM 186 CA ALA A 15 17.367 59.553 63.652 1.00 0.00 C ATOM 187 C ALA A 15 18.862 59.285 63.832 1.00 0.00 C ATOM 188 O ALA A 15 19.312 58.158 63.782 1.00 0.00 O ATOM 189 CB ALA A 15 17.071 59.791 62.170 1.00 0.00 C ATOM 0 H ALA A 15 17.101 61.648 63.933 1.00 0.00 H new ATOM 0 HA ALA A 15 16.793 58.696 64.005 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.344 58.905 61.597 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.008 59.994 62.039 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.649 60.644 61.816 1.00 0.00 H new ATOM 195 N GLN A 16 19.638 60.317 64.040 1.00 0.00 N ATOM 196 CA GLN A 16 21.104 60.122 64.220 1.00 0.00 C ATOM 197 C GLN A 16 21.389 59.732 65.672 1.00 0.00 C ATOM 198 O GLN A 16 21.074 60.469 66.584 1.00 0.00 O ATOM 199 CB GLN A 16 21.851 61.421 63.884 1.00 0.00 C ATOM 200 CG GLN A 16 21.187 62.145 62.700 1.00 0.00 C ATOM 201 CD GLN A 16 20.602 61.133 61.707 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.306 60.283 61.199 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.333 61.189 61.410 1.00 0.00 N ATOM 0 H GLN A 16 19.319 61.284 64.093 1.00 0.00 H new ATOM 0 HA GLN A 16 21.445 59.331 63.552 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.862 62.075 64.756 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.890 61.196 63.642 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.398 62.802 63.065 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.919 62.776 62.196 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.741 61.902 61.836 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.933 60.520 60.752 1.00 0.00 H new