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+ 172:sc= 0 (180deg=-0.0486) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -14! C(o=-14!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.325 61.956 60.973 1.00 0.00 N ATOM 8 CA ASP A 1 24.601 62.906 60.083 1.00 0.00 C ATOM 9 C ASP A 1 23.834 62.117 59.020 1.00 0.00 C ATOM 10 O ASP A 1 24.390 61.288 58.328 1.00 0.00 O ATOM 11 CB ASP A 1 25.606 63.839 59.406 1.00 0.00 C ATOM 12 CG ASP A 1 24.868 65.038 58.808 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.663 64.946 58.644 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.521 66.029 58.523 1.00 0.00 O ATOM 0 H1 ASP A 1 25.953 62.487 61.610 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.638 61.415 61.536 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.891 61.302 60.395 1.00 0.00 H new ATOM 0 HA ASP A 1 23.901 63.499 60.672 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.347 64.179 60.129 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.145 63.304 58.624 1.00 0.00 H new ATOM 19 N LYS A 2 22.560 62.367 58.888 1.00 0.00 N ATOM 20 CA LYS A 2 21.760 61.627 57.871 1.00 0.00 C ATOM 21 C LYS A 2 21.581 62.498 56.626 1.00 0.00 C ATOM 22 O LYS A 2 20.605 62.383 55.912 1.00 0.00 O ATOM 23 CB LYS A 2 20.388 61.280 58.454 1.00 0.00 C ATOM 24 CG LYS A 2 19.582 60.482 57.427 1.00 0.00 C ATOM 25 CD LYS A 2 18.808 59.369 58.139 1.00 0.00 C ATOM 26 CE LYS A 2 17.681 58.869 57.233 1.00 0.00 C ATOM 27 NZ LYS A 2 18.131 57.648 56.507 1.00 0.00 N ATOM 0 H LYS A 2 22.040 63.050 59.439 1.00 0.00 H new ATOM 0 HA LYS A 2 22.281 60.709 57.598 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.506 60.700 59.369 1.00 0.00 H new ATOM 0 HB3 LYS A 2 19.854 62.192 58.722 1.00 0.00 H new ATOM 0 HG2 LYS A 2 18.891 61.140 56.900 1.00 0.00 H new ATOM 0 HG3 LYS A 2 20.249 60.054 56.678 1.00 0.00 H new ATOM 0 HD2 LYS A 2 19.479 58.547 58.389 1.00 0.00 H new ATOM 0 HD3 LYS A 2 18.396 59.741 59.077 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.795 58.646 57.827 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.401 59.646 56.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 17.365 57.308 55.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 18.965 57.876 55.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 18.378 56.907 57.194 1.00 0.00 H new ATOM 41 N ASP A 3 22.518 63.366 56.358 1.00 0.00 N ATOM 42 CA ASP A 3 22.401 64.241 55.157 1.00 0.00 C ATOM 43 C ASP A 3 23.759 64.325 54.459 1.00 0.00 C ATOM 44 O ASP A 3 23.855 64.226 53.252 1.00 0.00 O ATOM 45 CB ASP A 3 21.958 65.642 55.582 1.00 0.00 C ATOM 46 CG ASP A 3 21.624 66.469 54.339 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.580 66.229 53.755 1.00 0.00 O ATOM 48 OD2 ASP A 3 22.417 67.328 53.992 1.00 0.00 O ATOM 0 H ASP A 3 23.359 63.507 56.918 1.00 0.00 H new ATOM 0 HA ASP A 3 21.663 63.822 54.473 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.087 65.578 56.234 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.749 66.128 56.154 1.00 0.00 H new ATOM 53 N GLY A 4 24.811 64.507 55.210 1.00 0.00 N ATOM 54 CA GLY A 4 26.164 64.595 54.590 1.00 0.00 C ATOM 55 C GLY A 4 26.671 66.036 54.670 1.00 0.00 C ATOM 56 O GLY A 4 27.563 66.431 53.946 1.00 0.00 O ATOM 0 H GLY A 4 24.792 64.599 56.226 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.855 63.926 55.104 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.121 64.271 53.550 1.00 0.00 H new ATOM 60 N ASP A 5 26.109 66.823 55.546 1.00 0.00 N ATOM 61 CA ASP A 5 26.559 68.238 55.674 1.00 0.00 C ATOM 62 C ASP A 5 27.467 68.375 56.896 1.00 0.00 C ATOM 63 O ASP A 5 28.150 69.365 57.068 1.00 0.00 O ATOM 64 CB ASP A 5 25.340 69.148 55.843 1.00 0.00 C ATOM 65 CG ASP A 5 24.543 68.709 57.073 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.219 67.536 57.156 1.00 0.00 O ATOM 67 OD2 ASP A 5 24.272 69.553 57.911 1.00 0.00 O ATOM 0 H ASP A 5 25.358 66.547 56.179 1.00 0.00 H new ATOM 0 HA ASP A 5 27.108 68.527 54.778 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.659 70.184 55.954 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.712 69.101 54.954 1.00 0.00 H new ATOM 72 N GLY A 6 27.478 67.387 57.749 1.00 0.00 N ATOM 73 CA GLY A 6 28.340 67.459 58.962 1.00 0.00 C ATOM 74 C GLY A 6 27.515 67.962 60.148 1.00 0.00 C ATOM 75 O GLY A 6 27.999 68.047 61.259 1.00 0.00 O ATOM 0 H GLY A 6 26.927 66.533 57.658 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.754 66.476 59.185 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.183 68.127 58.783 1.00 0.00 H new ATOM 79 N TYR A 7 26.273 68.299 59.924 1.00 0.00 N ATOM 80 CA TYR A 7 25.428 68.798 61.042 1.00 0.00 C ATOM 81 C TYR A 7 24.133 67.986 61.120 1.00 0.00 C ATOM 82 O TYR A 7 23.554 67.615 60.114 1.00 0.00 O ATOM 83 CB TYR A 7 25.088 70.270 60.807 1.00 0.00 C ATOM 84 CG TYR A 7 26.026 71.138 61.609 1.00 0.00 C ATOM 85 CD1 TYR A 7 26.068 71.018 63.002 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.853 72.061 60.960 1.00 0.00 C ATOM 87 CE1 TYR A 7 26.937 71.823 63.748 1.00 0.00 C ATOM 88 CE2 TYR A 7 27.723 72.866 61.705 1.00 0.00 C ATOM 89 CZ TYR A 7 27.765 72.747 63.100 1.00 0.00 C ATOM 90 OH TYR A 7 28.623 73.540 63.835 1.00 0.00 O ATOM 0 H TYR A 7 25.810 68.250 59.017 1.00 0.00 H new ATOM 0 HA TYR A 7 25.976 68.692 61.978 1.00 0.00 H new ATOM 0 HB2 TYR A 7 25.172 70.509 59.747 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.056 70.467 61.097 1.00 0.00 H new ATOM 0 HD1 TYR A 7 25.430 70.304 63.502 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.820 72.153 59.884 1.00 0.00 H new ATOM 0 HE1 TYR A 7 26.969 71.731 64.824 1.00 0.00 H new ATOM 0 HE2 TYR A 7 28.362 73.579 61.204 1.00 0.00 H new ATOM 0 HH TYR A 7 29.126 74.125 63.231 1.00 0.00 H new ATOM 100 N ILE A 8 23.676 67.718 62.314 1.00 0.00 N ATOM 101 CA ILE A 8 22.416 66.943 62.489 1.00 0.00 C ATOM 102 C ILE A 8 21.313 67.896 62.955 1.00 0.00 C ATOM 103 O ILE A 8 21.450 68.573 63.954 1.00 0.00 O ATOM 104 CB ILE A 8 22.636 65.856 63.543 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.490 64.740 62.941 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.288 65.280 63.983 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.904 64.806 63.521 1.00 0.00 C ATOM 0 H ILE A 8 24.127 68.006 63.182 1.00 0.00 H new ATOM 0 HA ILE A 8 22.127 66.478 61.547 1.00 0.00 H new ATOM 0 HB ILE A 8 23.142 66.286 64.407 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.043 63.770 63.156 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.526 64.841 61.856 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.450 64.506 64.734 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.674 66.074 64.408 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.778 64.848 63.122 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.511 64.010 63.091 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.350 65.772 63.283 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.859 64.684 64.603 1.00 0.00 H new ATOM 119 N SER A 9 20.223 67.963 62.242 1.00 0.00 N ATOM 120 CA SER A 9 19.124 68.884 62.658 1.00 0.00 C ATOM 121 C SER A 9 18.367 68.279 63.841 1.00 0.00 C ATOM 122 O SER A 9 18.685 67.205 64.311 1.00 0.00 O ATOM 123 CB SER A 9 18.155 69.101 61.494 1.00 0.00 C ATOM 124 OG SER A 9 18.857 69.654 60.391 1.00 0.00 O ATOM 0 H SER A 9 20.045 67.424 61.394 1.00 0.00 H new ATOM 0 HA SER A 9 19.555 69.841 62.950 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.695 68.155 61.209 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.349 69.769 61.798 1.00 0.00 H new ATOM 0 HG SER A 9 18.237 69.792 59.644 1.00 0.00 H new ATOM 130 N ALA A 10 17.365 68.962 64.325 1.00 0.00 N ATOM 131 CA ALA A 10 16.586 68.426 65.476 1.00 0.00 C ATOM 132 C ALA A 10 15.939 67.099 65.075 1.00 0.00 C ATOM 133 O ALA A 10 16.274 66.053 65.593 1.00 0.00 O ATOM 134 CB ALA A 10 15.497 69.427 65.867 1.00 0.00 C ATOM 0 H ALA A 10 17.053 69.867 63.973 1.00 0.00 H new ATOM 0 HA ALA A 10 17.252 68.266 66.324 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.927 69.034 66.709 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.958 70.373 66.150 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.829 69.587 65.021 1.00 0.00 H new ATOM 140 N ALA A 11 15.016 67.135 64.153 1.00 0.00 N ATOM 141 CA ALA A 11 14.350 65.875 63.716 1.00 0.00 C ATOM 142 C ALA A 11 15.394 64.930 63.117 1.00 0.00 C ATOM 143 O ALA A 11 15.193 63.734 63.042 1.00 0.00 O ATOM 144 CB ALA A 11 13.289 66.197 62.661 1.00 0.00 C ATOM 0 H ALA A 11 14.694 67.982 63.684 1.00 0.00 H new ATOM 0 HA ALA A 11 13.876 65.398 64.574 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.802 65.276 62.342 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.546 66.871 63.086 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.762 66.674 61.803 1.00 0.00 H new ATOM 150 N GLU A 12 16.510 65.458 62.693 1.00 0.00 N ATOM 151 CA GLU A 12 17.571 64.594 62.104 1.00 0.00 C ATOM 152 C GLU A 12 18.192 63.746 63.211 1.00 0.00 C ATOM 153 O GLU A 12 18.189 62.533 63.156 1.00 0.00 O ATOM 154 CB GLU A 12 18.649 65.480 61.476 1.00 0.00 C ATOM 155 CG GLU A 12 19.316 64.746 60.312 1.00 0.00 C ATOM 156 CD GLU A 12 20.129 65.747 59.487 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.663 66.674 60.078 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.202 65.573 58.279 1.00 0.00 O ATOM 0 H GLU A 12 16.733 66.453 62.729 1.00 0.00 H new ATOM 0 HA GLU A 12 17.142 63.945 61.340 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.206 66.411 61.123 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.395 65.745 62.225 1.00 0.00 H new ATOM 0 HG2 GLU A 12 19.965 63.955 60.689 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.561 64.269 59.687 1.00 0.00 H new ATOM 165 N ALA A 13 18.712 64.383 64.224 1.00 0.00 N ATOM 166 CA ALA A 13 19.326 63.628 65.350 1.00 0.00 C ATOM 167 C ALA A 13 18.384 62.507 65.756 1.00 0.00 C ATOM 168 O ALA A 13 18.799 61.412 66.082 1.00 0.00 O ATOM 169 CB ALA A 13 19.531 64.567 66.536 1.00 0.00 C ATOM 0 H ALA A 13 18.738 65.398 64.320 1.00 0.00 H new ATOM 0 HA ALA A 13 20.287 63.216 65.042 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.981 64.017 67.362 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.190 65.384 66.243 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.569 64.971 66.850 1.00 0.00 H new ATOM 175 N ALA A 14 17.113 62.773 65.724 1.00 0.00 N ATOM 176 CA ALA A 14 16.130 61.721 66.094 1.00 0.00 C ATOM 177 C ALA A 14 16.526 60.437 65.377 1.00 0.00 C ATOM 178 O ALA A 14 16.441 59.351 65.915 1.00 0.00 O ATOM 179 CB ALA A 14 14.729 62.146 65.650 1.00 0.00 C ATOM 0 H ALA A 14 16.711 63.672 65.458 1.00 0.00 H new ATOM 0 HA ALA A 14 16.124 61.569 67.173 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.011 61.373 65.923 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.460 63.081 66.141 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.717 62.287 64.569 1.00 0.00 H new ATOM 185 N ALA A 15 16.967 60.565 64.158 1.00 0.00 N ATOM 186 CA ALA A 15 17.384 59.367 63.381 1.00 0.00 C ATOM 187 C ALA A 15 18.885 59.137 63.572 1.00 0.00 C ATOM 188 O ALA A 15 19.374 58.032 63.438 1.00 0.00 O ATOM 189 CB ALA A 15 17.088 59.594 61.897 1.00 0.00 C ATOM 0 H ALA A 15 17.057 61.453 63.664 1.00 0.00 H new ATOM 0 HA ALA A 15 16.833 58.494 63.732 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.393 58.717 61.327 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.020 59.762 61.761 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.640 60.466 61.545 1.00 0.00 H new ATOM 195 N GLN A 16 19.624 60.172 63.879 1.00 0.00 N ATOM 196 CA GLN A 16 21.093 60.003 64.072 1.00 0.00 C ATOM 197 C GLN A 16 21.370 59.602 65.523 1.00 0.00 C ATOM 198 O GLN A 16 20.521 59.755 66.380 1.00 0.00 O ATOM 199 CB GLN A 16 21.829 61.317 63.759 1.00 0.00 C ATOM 200 CG GLN A 16 21.067 62.134 62.706 1.00 0.00 C ATOM 201 CD GLN A 16 20.492 61.211 61.628 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.077 60.196 61.305 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.360 61.524 61.058 1.00 0.00 N ATOM 0 H GLN A 16 19.275 61.122 64.004 1.00 0.00 H new ATOM 0 HA GLN A 16 21.451 59.227 63.396 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.938 61.904 64.671 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.834 61.099 63.398 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.262 62.693 63.183 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.735 62.865 62.250 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.870 62.376 61.330 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.965 60.916 60.340 1.00 0.00 H new