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 Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 2:sc= 0.774 USER MOD Single : A 1 ASP N :NH3+ 160:sc= -0.0187 (180deg=-0.676) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -8.05! C(o=-8.1!,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.392 62.144 61.013 1.00 0.00 N ATOM 8 CA ASP A 1 24.614 62.904 59.995 1.00 0.00 C ATOM 9 C ASP A 1 23.753 61.937 59.181 1.00 0.00 C ATOM 10 O ASP A 1 24.195 60.876 58.786 1.00 0.00 O ATOM 11 CB ASP A 1 25.575 63.644 59.063 1.00 0.00 C ATOM 12 CG ASP A 1 24.888 64.900 58.527 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.674 64.970 58.626 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.585 65.768 58.028 1.00 0.00 O ATOM 0 H1 ASP A 1 26.203 62.714 61.327 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.782 61.931 61.828 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.735 61.255 60.596 1.00 0.00 H new ATOM 0 HA ASP A 1 23.970 63.626 60.497 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.485 63.913 59.599 1.00 0.00 H new ATOM 0 HB3 ASP A 1 25.871 62.997 58.238 1.00 0.00 H new ATOM 19 N LYS A 2 22.523 62.296 58.929 1.00 0.00 N ATOM 20 CA LYS A 2 21.628 61.397 58.144 1.00 0.00 C ATOM 21 C LYS A 2 22.064 61.389 56.677 1.00 0.00 C ATOM 22 O LYS A 2 22.389 60.357 56.124 1.00 0.00 O ATOM 23 CB LYS A 2 20.185 61.897 58.243 1.00 0.00 C ATOM 24 CG LYS A 2 19.223 60.723 58.046 1.00 0.00 C ATOM 25 CD LYS A 2 18.854 60.607 56.566 1.00 0.00 C ATOM 26 CE LYS A 2 18.696 59.131 56.192 1.00 0.00 C ATOM 27 NZ LYS A 2 17.329 58.899 55.647 1.00 0.00 N ATOM 0 H LYS A 2 22.099 63.173 59.233 1.00 0.00 H new ATOM 0 HA LYS A 2 21.692 60.386 58.546 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.015 62.361 59.215 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.001 62.662 57.488 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.686 59.798 58.390 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.324 60.871 58.645 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.926 61.144 56.369 1.00 0.00 H new ATOM 0 HD3 LYS A 2 19.627 61.068 55.951 1.00 0.00 H new ATOM 0 HE2 LYS A 2 19.446 58.850 55.453 1.00 0.00 H new ATOM 0 HE3 LYS A 2 18.861 58.503 57.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 17.222 57.896 55.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.621 59.151 56.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.188 59.487 54.801 1.00 0.00 H new ATOM 41 N ASP A 3 22.070 62.528 56.040 1.00 0.00 N ATOM 42 CA ASP A 3 22.482 62.576 54.608 1.00 0.00 C ATOM 43 C ASP A 3 23.960 62.962 54.513 1.00 0.00 C ATOM 44 O ASP A 3 24.581 62.829 53.477 1.00 0.00 O ATOM 45 CB ASP A 3 21.635 63.611 53.867 1.00 0.00 C ATOM 46 CG ASP A 3 21.395 63.141 52.431 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.467 62.376 52.227 1.00 0.00 O ATOM 48 OD2 ASP A 3 22.143 63.555 51.561 1.00 0.00 O ATOM 0 H ASP A 3 21.808 63.426 56.448 1.00 0.00 H new ATOM 0 HA ASP A 3 22.334 61.595 54.156 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.683 63.751 54.379 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.141 64.576 53.865 1.00 0.00 H new ATOM 53 N GLY A 4 24.529 63.439 55.586 1.00 0.00 N ATOM 54 CA GLY A 4 25.966 63.832 55.554 1.00 0.00 C ATOM 55 C GLY A 4 26.104 65.216 54.919 1.00 0.00 C ATOM 56 O GLY A 4 26.852 65.408 53.981 1.00 0.00 O ATOM 0 H GLY A 4 24.061 63.573 56.483 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.373 63.842 56.565 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.541 63.101 54.986 1.00 0.00 H new ATOM 60 N ASP A 5 25.388 66.185 55.423 1.00 0.00 N ATOM 61 CA ASP A 5 25.480 67.556 54.847 1.00 0.00 C ATOM 62 C ASP A 5 26.494 68.381 55.644 1.00 0.00 C ATOM 63 O ASP A 5 27.244 69.160 55.091 1.00 0.00 O ATOM 64 CB ASP A 5 24.107 68.229 54.911 1.00 0.00 C ATOM 65 CG ASP A 5 23.588 68.189 56.348 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.212 67.531 57.163 1.00 0.00 O ATOM 67 OD2 ASP A 5 22.575 68.816 56.608 1.00 0.00 O ATOM 0 H ASP A 5 24.744 66.086 56.208 1.00 0.00 H new ATOM 0 HA ASP A 5 25.805 67.492 53.808 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.179 69.261 54.567 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.409 67.720 54.246 1.00 0.00 H new ATOM 72 N GLY A 6 26.528 68.216 56.940 1.00 0.00 N ATOM 73 CA GLY A 6 27.499 68.994 57.763 1.00 0.00 C ATOM 74 C GLY A 6 27.094 68.940 59.240 1.00 0.00 C ATOM 75 O GLY A 6 27.932 68.921 60.120 1.00 0.00 O ATOM 0 H GLY A 6 25.927 67.578 57.463 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.503 68.588 57.637 1.00 0.00 H new ATOM 0 HA3 GLY A 6 27.529 70.029 57.423 1.00 0.00 H new ATOM 79 N TYR A 7 25.819 68.920 59.521 1.00 0.00 N ATOM 80 CA TYR A 7 25.370 68.872 60.944 1.00 0.00 C ATOM 81 C TYR A 7 24.099 68.025 61.056 1.00 0.00 C ATOM 82 O TYR A 7 23.541 67.596 60.068 1.00 0.00 O ATOM 83 CB TYR A 7 25.079 70.292 61.436 1.00 0.00 C ATOM 84 CG TYR A 7 23.814 70.802 60.787 1.00 0.00 C ATOM 85 CD1 TYR A 7 23.869 71.412 59.529 1.00 0.00 C ATOM 86 CD2 TYR A 7 22.585 70.661 61.444 1.00 0.00 C ATOM 87 CE1 TYR A 7 22.696 71.882 58.926 1.00 0.00 C ATOM 88 CE2 TYR A 7 21.412 71.132 60.841 1.00 0.00 C ATOM 89 CZ TYR A 7 21.468 71.742 59.582 1.00 0.00 C ATOM 90 OH TYR A 7 20.312 72.204 58.987 1.00 0.00 O ATOM 0 H TYR A 7 25.070 68.935 58.829 1.00 0.00 H new ATOM 0 HA TYR A 7 26.156 68.427 61.554 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.971 70.297 62.521 1.00 0.00 H new ATOM 0 HB3 TYR A 7 25.914 70.950 61.195 1.00 0.00 H new ATOM 0 HD1 TYR A 7 24.817 71.520 59.023 1.00 0.00 H new ATOM 0 HD2 TYR A 7 22.542 70.190 62.415 1.00 0.00 H new ATOM 0 HE1 TYR A 7 22.739 72.352 57.955 1.00 0.00 H new ATOM 0 HE2 TYR A 7 20.464 71.025 61.347 1.00 0.00 H new ATOM 0 HH TYR A 7 19.548 72.027 59.575 1.00 0.00 H new ATOM 100 N ILE A 8 23.638 67.788 62.256 1.00 0.00 N ATOM 101 CA ILE A 8 22.400 66.974 62.441 1.00 0.00 C ATOM 102 C ILE A 8 21.261 67.890 62.905 1.00 0.00 C ATOM 103 O ILE A 8 21.395 68.618 63.867 1.00 0.00 O ATOM 104 CB ILE A 8 22.657 65.893 63.496 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.490 64.771 62.877 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.328 65.314 63.987 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.972 65.000 63.181 1.00 0.00 C ATOM 0 H ILE A 8 24.067 68.124 63.118 1.00 0.00 H new ATOM 0 HA ILE A 8 22.124 66.500 61.499 1.00 0.00 H new ATOM 0 HB ILE A 8 23.191 66.336 64.337 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.172 63.807 63.275 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.331 64.739 61.799 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.520 64.546 64.737 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.726 66.108 64.427 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.790 64.874 63.147 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.562 64.198 62.738 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.286 65.956 62.762 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.125 65.009 64.260 1.00 0.00 H new ATOM 119 N SER A 9 20.141 67.861 62.231 1.00 0.00 N ATOM 120 CA SER A 9 19.003 68.736 62.643 1.00 0.00 C ATOM 121 C SER A 9 18.193 68.043 63.742 1.00 0.00 C ATOM 122 O SER A 9 18.520 66.956 64.177 1.00 0.00 O ATOM 123 CB SER A 9 18.095 69.005 61.441 1.00 0.00 C ATOM 124 OG SER A 9 18.841 69.653 60.420 1.00 0.00 O ATOM 0 H SER A 9 19.965 67.272 61.417 1.00 0.00 H new ATOM 0 HA SER A 9 19.397 69.680 63.019 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.683 68.068 61.066 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.252 69.627 61.741 1.00 0.00 H new ATOM 0 HG SER A 9 19.772 69.753 60.709 1.00 0.00 H new ATOM 130 N ALA A 10 17.136 68.663 64.193 1.00 0.00 N ATOM 131 CA ALA A 10 16.303 68.040 65.261 1.00 0.00 C ATOM 132 C ALA A 10 15.748 66.708 64.756 1.00 0.00 C ATOM 133 O ALA A 10 16.204 65.649 65.140 1.00 0.00 O ATOM 134 CB ALA A 10 15.144 68.972 65.618 1.00 0.00 C ATOM 0 H ALA A 10 16.813 69.574 63.868 1.00 0.00 H new ATOM 0 HA ALA A 10 16.915 67.870 66.147 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.536 68.515 66.399 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.539 69.923 65.976 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.530 69.144 64.734 1.00 0.00 H new ATOM 140 N ALA A 11 14.772 66.749 63.890 1.00 0.00 N ATOM 141 CA ALA A 11 14.201 65.481 63.359 1.00 0.00 C ATOM 142 C ALA A 11 15.345 64.604 62.856 1.00 0.00 C ATOM 143 O ALA A 11 15.233 63.397 62.776 1.00 0.00 O ATOM 144 CB ALA A 11 13.247 65.789 62.204 1.00 0.00 C ATOM 0 H ALA A 11 14.347 67.603 63.529 1.00 0.00 H new ATOM 0 HA ALA A 11 13.651 64.964 64.145 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.831 64.859 61.818 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.439 66.428 62.560 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.791 66.301 61.410 1.00 0.00 H new ATOM 150 N GLU A 12 16.452 65.209 62.525 1.00 0.00 N ATOM 151 CA GLU A 12 17.617 64.426 62.035 1.00 0.00 C ATOM 152 C GLU A 12 18.241 63.679 63.211 1.00 0.00 C ATOM 153 O GLU A 12 18.308 62.466 63.227 1.00 0.00 O ATOM 154 CB GLU A 12 18.648 65.383 61.436 1.00 0.00 C ATOM 155 CG GLU A 12 19.394 64.688 60.299 1.00 0.00 C ATOM 156 CD GLU A 12 20.140 65.735 59.471 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.647 66.678 60.062 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.192 65.580 58.261 1.00 0.00 O ATOM 0 H GLU A 12 16.599 66.217 62.574 1.00 0.00 H new ATOM 0 HA GLU A 12 17.296 63.714 61.275 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.153 66.280 61.064 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.352 65.702 62.204 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.096 63.958 60.702 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.693 64.141 59.669 1.00 0.00 H new ATOM 165 N ALA A 13 18.685 64.399 64.203 1.00 0.00 N ATOM 166 CA ALA A 13 19.293 63.742 65.390 1.00 0.00 C ATOM 167 C ALA A 13 18.373 62.619 65.843 1.00 0.00 C ATOM 168 O ALA A 13 18.811 61.550 66.219 1.00 0.00 O ATOM 169 CB ALA A 13 19.444 64.764 66.515 1.00 0.00 C ATOM 0 H ALA A 13 18.652 65.418 64.242 1.00 0.00 H new ATOM 0 HA ALA A 13 20.275 63.342 65.137 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.890 64.283 67.386 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.086 65.579 66.182 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.464 65.160 66.781 1.00 0.00 H new ATOM 175 N ALA A 14 17.093 62.849 65.793 1.00 0.00 N ATOM 176 CA ALA A 14 16.140 61.782 66.202 1.00 0.00 C ATOM 177 C ALA A 14 16.576 60.489 65.522 1.00 0.00 C ATOM 178 O ALA A 14 16.478 59.411 66.074 1.00 0.00 O ATOM 179 CB ALA A 14 14.723 62.149 65.753 1.00 0.00 C ATOM 0 H ALA A 14 16.666 63.724 65.489 1.00 0.00 H new ATOM 0 HA ALA A 14 16.139 61.666 67.286 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.031 61.364 66.056 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.428 63.091 66.215 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.701 62.254 64.668 1.00 0.00 H new ATOM 185 N ALA A 15 17.074 60.604 64.323 1.00 0.00 N ATOM 186 CA ALA A 15 17.544 59.404 63.584 1.00 0.00 C ATOM 187 C ALA A 15 19.034 59.205 63.870 1.00 0.00 C ATOM 188 O ALA A 15 19.549 58.106 63.811 1.00 0.00 O ATOM 189 CB ALA A 15 17.337 59.619 62.084 1.00 0.00 C ATOM 0 H ALA A 15 17.176 61.486 63.821 1.00 0.00 H new ATOM 0 HA ALA A 15 16.983 58.525 63.902 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.681 58.740 61.539 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.278 59.779 61.882 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.904 60.492 61.760 1.00 0.00 H new ATOM 195 N GLN A 16 19.729 60.268 64.184 1.00 0.00 N ATOM 196 CA GLN A 16 21.186 60.149 64.477 1.00 0.00 C ATOM 197 C GLN A 16 21.382 59.912 65.975 1.00 0.00 C ATOM 198 O GLN A 16 22.119 60.626 66.625 1.00 0.00 O ATOM 199 CB GLN A 16 21.916 61.440 64.067 1.00 0.00 C ATOM 200 CG GLN A 16 21.233 62.089 62.855 1.00 0.00 C ATOM 201 CD GLN A 16 20.762 61.013 61.871 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.463 60.052 61.621 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.593 61.134 61.301 1.00 0.00 N ATOM 0 H GLN A 16 19.349 61.212 64.250 1.00 0.00 H new ATOM 0 HA GLN A 16 21.596 59.313 63.911 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.925 62.139 64.903 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.955 61.215 63.828 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.383 62.687 63.185 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.927 62.767 62.358 1.00 0.00 H new ATOM 0 HE21 GLN A 16 19.004 61.940 61.511 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.269 60.422 60.646 1.00 0.00 H new