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+ 135:sc= -0.0967 (180deg=-0.964) 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= -9.76! C(o=-9.8!,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.480 62.094 60.938 1.00 0.00 N ATOM 8 CA ASP A 1 24.704 62.933 59.982 1.00 0.00 C ATOM 9 C ASP A 1 23.914 62.025 59.038 1.00 0.00 C ATOM 10 O ASP A 1 24.410 61.025 58.560 1.00 0.00 O ATOM 11 CB ASP A 1 25.664 63.808 59.178 1.00 0.00 C ATOM 12 CG ASP A 1 24.890 64.961 58.539 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.673 64.956 58.632 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.528 65.829 57.969 1.00 0.00 O ATOM 0 H1 ASP A 1 26.449 62.464 61.018 1.00 0.00 H new ATOM 0 H2 ASP A 1 25.022 62.118 61.872 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.511 61.113 60.593 1.00 0.00 H new ATOM 0 HA ASP A 1 24.012 63.572 60.531 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.448 64.198 59.827 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.155 63.214 58.407 1.00 0.00 H new ATOM 19 N LYS A 2 22.679 62.362 58.775 1.00 0.00 N ATOM 20 CA LYS A 2 21.850 61.509 57.872 1.00 0.00 C ATOM 21 C LYS A 2 22.311 61.676 56.422 1.00 0.00 C ATOM 22 O LYS A 2 22.396 60.721 55.678 1.00 0.00 O ATOM 23 CB LYS A 2 20.380 61.919 57.987 1.00 0.00 C ATOM 24 CG LYS A 2 19.490 60.725 57.633 1.00 0.00 C ATOM 25 CD LYS A 2 18.079 61.218 57.304 1.00 0.00 C ATOM 26 CE LYS A 2 17.064 60.474 58.173 1.00 0.00 C ATOM 27 NZ LYS A 2 15.882 60.099 57.347 1.00 0.00 N ATOM 0 H LYS A 2 22.209 63.188 59.145 1.00 0.00 H new ATOM 0 HA LYS A 2 21.965 60.466 58.166 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.164 62.260 59.000 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.170 62.754 57.318 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.907 60.188 56.781 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.456 60.024 58.467 1.00 0.00 H new ATOM 0 HD2 LYS A 2 18.007 62.291 57.480 1.00 0.00 H new ATOM 0 HD3 LYS A 2 17.861 61.053 56.249 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.520 59.581 58.600 1.00 0.00 H new ATOM 0 HE3 LYS A 2 16.753 61.103 59.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.192 59.593 57.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.442 60.958 56.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.186 59.483 56.566 1.00 0.00 H new ATOM 41 N ASP A 3 22.602 62.877 56.012 1.00 0.00 N ATOM 42 CA ASP A 3 23.048 63.090 54.607 1.00 0.00 C ATOM 43 C ASP A 3 24.577 63.101 54.549 1.00 0.00 C ATOM 44 O ASP A 3 25.178 62.521 53.667 1.00 0.00 O ATOM 45 CB ASP A 3 22.502 64.425 54.094 1.00 0.00 C ATOM 46 CG ASP A 3 22.627 65.485 55.190 1.00 0.00 C ATOM 47 OD1 ASP A 3 21.712 65.593 55.990 1.00 0.00 O ATOM 48 OD2 ASP A 3 23.634 66.172 55.209 1.00 0.00 O ATOM 0 H ASP A 3 22.551 63.719 56.586 1.00 0.00 H new ATOM 0 HA ASP A 3 22.671 62.281 53.981 1.00 0.00 H new ATOM 0 HB2 ASP A 3 23.053 64.738 53.207 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.459 64.314 53.799 1.00 0.00 H new ATOM 53 N GLY A 4 25.212 63.755 55.480 1.00 0.00 N ATOM 54 CA GLY A 4 26.701 63.798 55.471 1.00 0.00 C ATOM 55 C GLY A 4 27.165 65.234 55.227 1.00 0.00 C ATOM 56 O GLY A 4 28.158 65.472 54.569 1.00 0.00 O ATOM 0 H GLY A 4 24.766 64.261 56.245 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.092 63.434 56.421 1.00 0.00 H new ATOM 0 HA3 GLY A 4 27.090 63.141 54.693 1.00 0.00 H new ATOM 60 N ASP A 5 26.453 66.191 55.757 1.00 0.00 N ATOM 61 CA ASP A 5 26.849 67.614 55.563 1.00 0.00 C ATOM 62 C ASP A 5 27.706 68.070 56.745 1.00 0.00 C ATOM 63 O ASP A 5 28.445 69.030 56.654 1.00 0.00 O ATOM 64 CB ASP A 5 25.594 68.484 55.474 1.00 0.00 C ATOM 65 CG ASP A 5 24.899 68.515 56.835 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.211 67.557 57.149 1.00 0.00 O ATOM 67 OD2 ASP A 5 25.067 69.495 57.542 1.00 0.00 O ATOM 0 H ASP A 5 25.613 66.048 56.317 1.00 0.00 H new ATOM 0 HA ASP A 5 27.423 67.710 54.641 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.860 69.495 55.166 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.917 68.088 54.717 1.00 0.00 H new ATOM 72 N GLY A 6 27.619 67.387 57.854 1.00 0.00 N ATOM 73 CA GLY A 6 28.437 67.780 59.037 1.00 0.00 C ATOM 74 C GLY A 6 27.527 68.326 60.139 1.00 0.00 C ATOM 75 O GLY A 6 27.970 68.611 61.233 1.00 0.00 O ATOM 0 H GLY A 6 27.018 66.575 57.992 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.995 66.920 59.407 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.169 68.535 58.750 1.00 0.00 H new ATOM 79 N TYR A 7 26.261 68.476 59.862 1.00 0.00 N ATOM 80 CA TYR A 7 25.335 69.007 60.900 1.00 0.00 C ATOM 81 C TYR A 7 24.110 68.098 61.020 1.00 0.00 C ATOM 82 O TYR A 7 23.573 67.623 60.040 1.00 0.00 O ATOM 83 CB TYR A 7 24.882 70.414 60.508 1.00 0.00 C ATOM 84 CG TYR A 7 25.957 71.410 60.870 1.00 0.00 C ATOM 85 CD1 TYR A 7 27.014 71.649 59.985 1.00 0.00 C ATOM 86 CD2 TYR A 7 25.896 72.095 62.089 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.010 72.574 60.317 1.00 0.00 C ATOM 88 CE2 TYR A 7 26.892 73.021 62.423 1.00 0.00 C ATOM 89 CZ TYR A 7 27.950 73.260 61.537 1.00 0.00 C ATOM 90 OH TYR A 7 28.932 74.173 61.864 1.00 0.00 O ATOM 0 H TYR A 7 25.829 68.255 58.965 1.00 0.00 H new ATOM 0 HA TYR A 7 25.855 69.041 61.858 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.678 70.457 59.438 1.00 0.00 H new ATOM 0 HB3 TYR A 7 23.953 70.664 61.020 1.00 0.00 H new ATOM 0 HD1 TYR A 7 27.061 71.119 59.045 1.00 0.00 H new ATOM 0 HD2 TYR A 7 25.080 71.909 62.772 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.825 72.759 59.633 1.00 0.00 H new ATOM 0 HE2 TYR A 7 26.844 73.550 63.363 1.00 0.00 H new ATOM 0 HH TYR A 7 28.739 74.560 62.743 1.00 0.00 H new ATOM 100 N ILE A 8 23.659 67.865 62.220 1.00 0.00 N ATOM 101 CA ILE A 8 22.462 67.002 62.419 1.00 0.00 C ATOM 102 C ILE A 8 21.304 67.885 62.900 1.00 0.00 C ATOM 103 O ILE A 8 21.413 68.575 63.894 1.00 0.00 O ATOM 104 CB ILE A 8 22.785 65.927 63.462 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.557 64.796 62.783 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.494 65.365 64.059 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.049 65.136 62.765 1.00 0.00 C ATOM 0 H ILE A 8 24.070 68.237 63.076 1.00 0.00 H new ATOM 0 HA ILE A 8 22.181 66.511 61.487 1.00 0.00 H new ATOM 0 HB ILE A 8 23.382 66.368 64.260 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.393 63.859 63.315 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.193 64.653 61.765 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.737 64.602 64.799 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.934 66.169 64.537 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.889 64.923 63.267 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.600 64.330 62.281 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.204 66.064 62.214 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.407 65.257 63.787 1.00 0.00 H new ATOM 119 N SER A 9 20.203 67.883 62.198 1.00 0.00 N ATOM 120 CA SER A 9 19.053 68.741 62.617 1.00 0.00 C ATOM 121 C SER A 9 18.260 68.048 63.727 1.00 0.00 C ATOM 122 O SER A 9 18.488 66.897 64.044 1.00 0.00 O ATOM 123 CB SER A 9 18.132 68.995 61.421 1.00 0.00 C ATOM 124 OG SER A 9 18.861 69.651 60.394 1.00 0.00 O ATOM 0 H SER A 9 20.049 67.328 61.356 1.00 0.00 H new ATOM 0 HA SER A 9 19.440 69.690 62.988 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.730 68.052 61.051 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.282 69.606 61.726 1.00 0.00 H new ATOM 0 HG SER A 9 18.273 69.812 59.627 1.00 0.00 H new ATOM 130 N ALA A 10 17.325 68.744 64.319 1.00 0.00 N ATOM 131 CA ALA A 10 16.511 68.134 65.408 1.00 0.00 C ATOM 132 C ALA A 10 15.894 66.827 64.908 1.00 0.00 C ATOM 133 O ALA A 10 16.273 65.751 65.327 1.00 0.00 O ATOM 134 CB ALA A 10 15.398 69.103 65.815 1.00 0.00 C ATOM 0 H ALA A 10 17.091 69.711 64.094 1.00 0.00 H new ATOM 0 HA ALA A 10 17.147 67.930 66.270 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.802 68.658 66.612 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.838 70.035 66.169 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.760 69.307 64.955 1.00 0.00 H new ATOM 140 N ALA A 11 14.952 66.910 64.009 1.00 0.00 N ATOM 141 CA ALA A 11 14.321 65.671 63.477 1.00 0.00 C ATOM 142 C ALA A 11 15.415 64.753 62.932 1.00 0.00 C ATOM 143 O ALA A 11 15.224 63.564 62.770 1.00 0.00 O ATOM 144 CB ALA A 11 13.350 66.038 62.352 1.00 0.00 C ATOM 0 H ALA A 11 14.593 67.782 63.621 1.00 0.00 H new ATOM 0 HA ALA A 11 13.775 65.161 64.271 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.887 65.132 61.961 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.578 66.702 62.740 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.893 66.542 61.552 1.00 0.00 H new ATOM 150 N GLU A 12 16.565 65.303 62.654 1.00 0.00 N ATOM 151 CA GLU A 12 17.688 64.483 62.123 1.00 0.00 C ATOM 152 C GLU A 12 18.340 63.714 63.271 1.00 0.00 C ATOM 153 O GLU A 12 18.425 62.502 63.254 1.00 0.00 O ATOM 154 CB GLU A 12 18.719 65.415 61.491 1.00 0.00 C ATOM 155 CG GLU A 12 19.444 64.698 60.356 1.00 0.00 C ATOM 156 CD GLU A 12 20.167 65.734 59.497 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.676 66.689 60.065 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.200 65.561 58.287 1.00 0.00 O ATOM 0 H GLU A 12 16.775 66.294 62.773 1.00 0.00 H new ATOM 0 HA GLU A 12 17.316 63.778 61.379 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.227 66.311 61.111 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.437 65.741 62.244 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.157 63.979 60.759 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.733 64.136 59.750 1.00 0.00 H new ATOM 165 N ALA A 13 18.795 64.414 64.273 1.00 0.00 N ATOM 166 CA ALA A 13 19.437 63.737 65.431 1.00 0.00 C ATOM 167 C ALA A 13 18.571 62.558 65.847 1.00 0.00 C ATOM 168 O ALA A 13 19.058 61.503 66.201 1.00 0.00 O ATOM 169 CB ALA A 13 19.546 64.721 66.594 1.00 0.00 C ATOM 0 H ALA A 13 18.749 65.431 64.338 1.00 0.00 H new ATOM 0 HA ALA A 13 20.433 63.390 65.156 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.016 64.228 67.445 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.150 65.577 66.291 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.550 65.062 66.877 1.00 0.00 H new ATOM 175 N ALA A 14 17.285 62.732 65.790 1.00 0.00 N ATOM 176 CA ALA A 14 16.371 61.620 66.167 1.00 0.00 C ATOM 177 C ALA A 14 16.826 60.362 65.435 1.00 0.00 C ATOM 178 O ALA A 14 16.770 59.265 65.956 1.00 0.00 O ATOM 179 CB ALA A 14 14.940 61.963 65.751 1.00 0.00 C ATOM 0 H ALA A 14 16.825 63.595 65.499 1.00 0.00 H new ATOM 0 HA ALA A 14 16.396 61.463 67.245 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.274 61.146 66.029 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.624 62.876 66.255 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.901 62.112 64.672 1.00 0.00 H new ATOM 185 N ALA A 15 17.280 60.519 64.223 1.00 0.00 N ATOM 186 CA ALA A 15 17.748 59.345 63.440 1.00 0.00 C ATOM 187 C ALA A 15 19.253 59.164 63.648 1.00 0.00 C ATOM 188 O ALA A 15 19.767 58.064 63.608 1.00 0.00 O ATOM 189 CB ALA A 15 17.467 59.580 61.955 1.00 0.00 C ATOM 0 H ALA A 15 17.347 61.415 63.740 1.00 0.00 H new ATOM 0 HA ALA A 15 17.222 58.451 63.774 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.810 58.720 61.379 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.396 59.714 61.804 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.995 60.473 61.622 1.00 0.00 H new ATOM 195 N GLN A 16 19.965 60.238 63.861 1.00 0.00 N ATOM 196 CA GLN A 16 21.437 60.127 64.061 1.00 0.00 C ATOM 197 C GLN A 16 21.723 59.669 65.493 1.00 0.00 C ATOM 198 O GLN A 16 22.479 60.300 66.205 1.00 0.00 O ATOM 199 CB GLN A 16 22.105 61.489 63.819 1.00 0.00 C ATOM 200 CG GLN A 16 21.342 62.290 62.751 1.00 0.00 C ATOM 201 CD GLN A 16 20.824 61.360 61.648 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.458 60.381 61.310 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.683 61.628 61.073 1.00 0.00 N ATOM 0 H GLN A 16 19.591 61.186 63.905 1.00 0.00 H new ATOM 0 HA GLN A 16 21.839 59.401 63.355 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.136 62.054 64.750 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.137 61.341 63.501 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.507 62.817 63.212 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.997 63.046 62.319 1.00 0.00 H new ATOM 0 HE21 GLN A 16 19.150 62.450 61.356 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.325 61.015 60.340 1.00 0.00 H new