USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 hydrogens (5 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 2 LYS NZ :NH3+ -163:sc=-0.00682 (180deg=-0.171) 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= -10.7! C(o=-11!,f=-7.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 24.806 61.206 61.791 1.00 0.00 C HETATM 2 O ACE A 0 23.617 61.011 61.636 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.642 60.321 62.718 1.00 0.00 C HETATM 0 H1 ACE A 0 26.437 59.843 62.145 1.00 0.00 H new HETATM 0 H2 ACE A 0 26.080 60.932 63.507 1.00 0.00 H new HETATM 0 H3 ACE A 0 25.005 59.557 63.163 1.00 0.00 H new ATOM 7 N ASP A 1 25.419 62.179 61.175 1.00 0.00 N ATOM 8 CA ASP A 1 24.662 63.078 60.258 1.00 0.00 C ATOM 9 C ASP A 1 23.965 62.241 59.183 1.00 0.00 C ATOM 10 O ASP A 1 24.538 61.325 58.628 1.00 0.00 O ATOM 11 CB ASP A 1 25.634 64.061 59.599 1.00 0.00 C ATOM 12 CG ASP A 1 24.873 64.962 58.625 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.655 64.933 58.650 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.523 65.667 57.870 1.00 0.00 O ATOM 0 H ASP A 1 26.413 62.391 61.267 1.00 0.00 H new ATOM 0 HA ASP A 1 23.912 63.632 60.823 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.127 64.666 60.360 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.416 63.515 59.070 1.00 0.00 H new ATOM 19 N LYS A 2 22.728 62.541 58.891 1.00 0.00 N ATOM 20 CA LYS A 2 21.995 61.753 57.858 1.00 0.00 C ATOM 21 C LYS A 2 22.229 62.361 56.471 1.00 0.00 C ATOM 22 O LYS A 2 21.925 61.756 55.462 1.00 0.00 O ATOM 23 CB LYS A 2 20.496 61.767 58.174 1.00 0.00 C ATOM 24 CG LYS A 2 19.714 61.246 56.966 1.00 0.00 C ATOM 25 CD LYS A 2 18.234 61.111 57.328 1.00 0.00 C ATOM 26 CE LYS A 2 17.417 60.896 56.053 1.00 0.00 C ATOM 27 NZ LYS A 2 17.274 62.192 55.330 1.00 0.00 N ATOM 0 H LYS A 2 22.194 63.296 59.322 1.00 0.00 H new ATOM 0 HA LYS A 2 22.362 60.727 57.865 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.292 61.147 59.047 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.175 62.779 58.419 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.831 61.927 56.123 1.00 0.00 H new ATOM 0 HG3 LYS A 2 20.111 60.280 56.653 1.00 0.00 H new ATOM 0 HD2 LYS A 2 18.090 60.274 58.011 1.00 0.00 H new ATOM 0 HD3 LYS A 2 17.892 62.007 57.846 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.908 60.163 55.413 1.00 0.00 H new ATOM 0 HE3 LYS A 2 16.434 60.495 56.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.500 62.120 54.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.061 62.948 56.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 18.161 62.413 54.835 1.00 0.00 H new ATOM 41 N ASP A 3 22.760 63.552 56.406 1.00 0.00 N ATOM 42 CA ASP A 3 22.998 64.182 55.076 1.00 0.00 C ATOM 43 C ASP A 3 24.495 64.205 54.771 1.00 0.00 C ATOM 44 O ASP A 3 24.925 64.746 53.772 1.00 0.00 O ATOM 45 CB ASP A 3 22.463 65.615 55.087 1.00 0.00 C ATOM 46 CG ASP A 3 21.471 65.798 53.938 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.722 64.871 53.675 1.00 0.00 O ATOM 48 OD2 ASP A 3 21.476 66.861 53.340 1.00 0.00 O ATOM 0 H ASP A 3 23.038 64.113 57.211 1.00 0.00 H new ATOM 0 HA ASP A 3 22.483 63.602 54.310 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.976 65.825 56.039 1.00 0.00 H new ATOM 0 HB3 ASP A 3 23.286 66.323 54.987 1.00 0.00 H new ATOM 53 N GLY A 4 25.295 63.625 55.621 1.00 0.00 N ATOM 54 CA GLY A 4 26.763 63.624 55.371 1.00 0.00 C ATOM 55 C GLY A 4 27.224 65.058 55.121 1.00 0.00 C ATOM 56 O GLY A 4 28.195 65.300 54.432 1.00 0.00 O ATOM 0 H GLY A 4 24.997 63.153 56.475 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.291 63.202 56.227 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.998 62.997 54.511 1.00 0.00 H new ATOM 60 N ASP A 5 26.532 66.013 55.682 1.00 0.00 N ATOM 61 CA ASP A 5 26.926 67.436 55.484 1.00 0.00 C ATOM 62 C ASP A 5 27.818 67.881 56.644 1.00 0.00 C ATOM 63 O ASP A 5 28.690 68.713 56.486 1.00 0.00 O ATOM 64 CB ASP A 5 25.672 68.314 55.436 1.00 0.00 C ATOM 65 CG ASP A 5 25.048 68.391 56.831 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.233 67.538 57.143 1.00 0.00 O ATOM 67 OD2 ASP A 5 25.397 69.301 57.566 1.00 0.00 O ATOM 0 H ASP A 5 25.711 65.868 56.269 1.00 0.00 H new ATOM 0 HA ASP A 5 27.472 67.535 54.546 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.928 69.314 55.085 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.954 67.902 54.727 1.00 0.00 H new ATOM 72 N GLY A 6 27.610 67.331 57.809 1.00 0.00 N ATOM 73 CA GLY A 6 28.450 67.720 58.976 1.00 0.00 C ATOM 74 C GLY A 6 27.575 68.375 60.046 1.00 0.00 C ATOM 75 O GLY A 6 28.065 68.888 61.032 1.00 0.00 O ATOM 0 H GLY A 6 26.895 66.630 58.003 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.947 66.842 59.387 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.232 68.410 58.659 1.00 0.00 H new ATOM 79 N TYR A 7 26.282 68.361 59.863 1.00 0.00 N ATOM 80 CA TYR A 7 25.381 68.984 60.874 1.00 0.00 C ATOM 81 C TYR A 7 24.118 68.131 61.036 1.00 0.00 C ATOM 82 O TYR A 7 23.568 67.626 60.076 1.00 0.00 O ATOM 83 CB TYR A 7 24.992 70.391 60.409 1.00 0.00 C ATOM 84 CG TYR A 7 26.220 71.271 60.372 1.00 0.00 C ATOM 85 CD1 TYR A 7 26.685 71.874 61.546 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.892 71.485 59.162 1.00 0.00 C ATOM 87 CE1 TYR A 7 27.822 72.691 61.512 1.00 0.00 C ATOM 88 CE2 TYR A 7 28.029 72.302 59.127 1.00 0.00 C ATOM 89 CZ TYR A 7 28.494 72.905 60.303 1.00 0.00 C ATOM 90 OH TYR A 7 29.615 73.710 60.268 1.00 0.00 O ATOM 0 H TYR A 7 25.812 67.946 59.059 1.00 0.00 H new ATOM 0 HA TYR A 7 25.898 69.045 61.831 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.536 70.345 59.420 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.249 70.815 61.084 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.167 71.709 62.479 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.533 71.020 58.256 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.180 73.156 62.419 1.00 0.00 H new ATOM 0 HE2 TYR A 7 28.547 72.467 58.194 1.00 0.00 H new ATOM 0 HH TYR A 7 29.960 73.751 59.352 1.00 0.00 H new ATOM 100 N ILE A 8 23.656 67.970 62.248 1.00 0.00 N ATOM 101 CA ILE A 8 22.428 67.156 62.485 1.00 0.00 C ATOM 102 C ILE A 8 21.295 68.080 62.945 1.00 0.00 C ATOM 103 O ILE A 8 21.435 68.815 63.903 1.00 0.00 O ATOM 104 CB ILE A 8 22.716 66.112 63.569 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.582 65.000 62.978 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.405 65.508 64.077 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.002 65.102 63.535 1.00 0.00 C ATOM 0 H ILE A 8 24.078 68.369 63.087 1.00 0.00 H new ATOM 0 HA ILE A 8 22.134 66.650 61.565 1.00 0.00 H new ATOM 0 HB ILE A 8 23.236 66.592 64.398 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.155 64.026 63.219 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.601 65.079 61.891 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.620 64.767 64.847 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.780 66.296 64.496 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.880 65.030 63.250 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.617 64.308 63.112 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.428 66.070 63.271 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.975 65.001 64.620 1.00 0.00 H new ATOM 119 N SER A 9 20.176 68.052 62.272 1.00 0.00 N ATOM 120 CA SER A 9 19.041 68.934 62.677 1.00 0.00 C ATOM 121 C SER A 9 18.263 68.276 63.817 1.00 0.00 C ATOM 122 O SER A 9 18.539 67.159 64.207 1.00 0.00 O ATOM 123 CB SER A 9 18.105 69.150 61.486 1.00 0.00 C ATOM 124 OG SER A 9 18.851 69.651 60.386 1.00 0.00 O ATOM 0 H SER A 9 19.998 67.459 61.462 1.00 0.00 H new ATOM 0 HA SER A 9 19.435 69.895 63.009 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.621 68.212 61.215 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.314 69.851 61.753 1.00 0.00 H new ATOM 0 HG SER A 9 18.254 69.789 59.621 1.00 0.00 H new ATOM 130 N ALA A 10 17.285 68.958 64.352 1.00 0.00 N ATOM 131 CA ALA A 10 16.486 68.368 65.462 1.00 0.00 C ATOM 132 C ALA A 10 15.859 67.057 64.985 1.00 0.00 C ATOM 133 O ALA A 10 16.203 65.988 65.448 1.00 0.00 O ATOM 134 CB ALA A 10 15.381 69.343 65.874 1.00 0.00 C ATOM 0 H ALA A 10 17.006 69.897 64.068 1.00 0.00 H new ATOM 0 HA ALA A 10 17.133 68.177 66.318 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.798 68.910 66.686 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.828 70.279 66.208 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.729 69.536 65.022 1.00 0.00 H new ATOM 140 N ALA A 11 14.945 67.131 64.055 1.00 0.00 N ATOM 141 CA ALA A 11 14.304 65.889 63.543 1.00 0.00 C ATOM 142 C ALA A 11 15.389 64.957 63.002 1.00 0.00 C ATOM 143 O ALA A 11 15.189 63.768 62.857 1.00 0.00 O ATOM 144 CB ALA A 11 13.331 66.245 62.417 1.00 0.00 C ATOM 0 H ALA A 11 14.616 67.997 63.629 1.00 0.00 H new ATOM 0 HA ALA A 11 13.760 65.395 64.348 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.861 65.336 62.041 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.564 66.919 62.798 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.874 66.734 61.608 1.00 0.00 H new ATOM 150 N GLU A 12 16.539 65.496 62.703 1.00 0.00 N ATOM 151 CA GLU A 12 17.647 64.655 62.170 1.00 0.00 C ATOM 152 C GLU A 12 18.313 63.902 63.321 1.00 0.00 C ATOM 153 O GLU A 12 18.358 62.689 63.340 1.00 0.00 O ATOM 154 CB GLU A 12 18.677 65.556 61.491 1.00 0.00 C ATOM 155 CG GLU A 12 19.344 64.798 60.346 1.00 0.00 C ATOM 156 CD GLU A 12 20.144 65.782 59.495 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.687 66.715 60.065 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.203 65.588 58.289 1.00 0.00 O ATOM 0 H GLU A 12 16.759 66.487 62.805 1.00 0.00 H new ATOM 0 HA GLU A 12 17.251 63.940 61.449 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.194 66.456 61.112 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.427 65.877 62.214 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.000 64.022 60.740 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.591 64.299 59.736 1.00 0.00 H new ATOM 165 N ALA A 13 18.823 64.615 64.287 1.00 0.00 N ATOM 166 CA ALA A 13 19.476 63.944 65.441 1.00 0.00 C ATOM 167 C ALA A 13 18.572 62.815 65.908 1.00 0.00 C ATOM 168 O ALA A 13 19.019 61.734 66.238 1.00 0.00 O ATOM 169 CB ALA A 13 19.666 64.950 66.575 1.00 0.00 C ATOM 0 H ALA A 13 18.815 65.634 64.325 1.00 0.00 H new ATOM 0 HA ALA A 13 20.450 63.551 65.149 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.145 64.458 67.421 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.293 65.772 66.231 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.695 65.339 66.883 1.00 0.00 H new ATOM 175 N ALA A 14 17.294 63.056 65.918 1.00 0.00 N ATOM 176 CA ALA A 14 16.348 61.992 66.341 1.00 0.00 C ATOM 177 C ALA A 14 16.701 60.720 65.576 1.00 0.00 C ATOM 178 O ALA A 14 16.610 59.622 66.088 1.00 0.00 O ATOM 179 CB ALA A 14 14.915 62.413 66.011 1.00 0.00 C ATOM 0 H ALA A 14 16.864 63.942 65.652 1.00 0.00 H new ATOM 0 HA ALA A 14 16.422 61.823 67.415 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.225 61.629 66.323 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.677 63.337 66.538 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.821 62.573 64.937 1.00 0.00 H new ATOM 185 N ALA A 15 17.119 60.872 64.350 1.00 0.00 N ATOM 186 CA ALA A 15 17.502 59.690 63.532 1.00 0.00 C ATOM 187 C ALA A 15 19.000 59.434 63.705 1.00 0.00 C ATOM 188 O ALA A 15 19.482 58.339 63.490 1.00 0.00 O ATOM 189 CB ALA A 15 17.202 59.972 62.058 1.00 0.00 C ATOM 0 H ALA A 15 17.212 61.771 63.878 1.00 0.00 H new ATOM 0 HA ALA A 15 16.936 58.816 63.855 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.482 59.107 61.458 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.137 60.170 61.935 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.773 60.841 61.730 1.00 0.00 H new ATOM 195 N GLN A 16 19.741 60.439 64.091 1.00 0.00 N ATOM 196 CA GLN A 16 21.208 60.257 64.276 1.00 0.00 C ATOM 197 C GLN A 16 21.492 59.865 65.727 1.00 0.00 C ATOM 198 O GLN A 16 21.054 60.531 66.645 1.00 0.00 O ATOM 199 CB GLN A 16 21.944 61.565 63.947 1.00 0.00 C ATOM 200 CG GLN A 16 21.243 62.309 62.800 1.00 0.00 C ATOM 201 CD GLN A 16 20.695 61.311 61.774 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.340 60.331 61.459 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.524 61.521 61.237 1.00 0.00 N ATOM 0 H GLN A 16 19.392 61.378 64.286 1.00 0.00 H new ATOM 0 HA GLN A 16 21.559 59.471 63.607 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.979 62.201 64.832 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.975 61.348 63.669 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.430 62.917 63.196 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.944 62.989 62.317 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.982 62.344 61.501 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.151 60.862 60.553 1.00 0.00 H new HETATM 212 N NH2 A 17 22.156 58.771 65.975 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.234 66.836 58.212 1.00 0.00 LA