USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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+ 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= -14.3! C(o=-14!,f=-15!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 24.883 61.206 61.752 1.00 0.00 C HETATM 2 O ACE A 0 23.696 60.997 61.614 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.733 60.364 62.706 1.00 0.00 C HETATM 0 H1 ACE A 0 26.527 59.870 62.146 1.00 0.00 H new HETATM 0 H2 ACE A 0 26.173 61.009 63.467 1.00 0.00 H new HETATM 0 H3 ACE A 0 25.106 59.613 63.186 1.00 0.00 H new ATOM 7 N ASP A 1 25.483 62.153 61.086 1.00 0.00 N ATOM 8 CA ASP A 1 24.708 63.003 60.140 1.00 0.00 C ATOM 9 C ASP A 1 23.979 62.111 59.133 1.00 0.00 C ATOM 10 O ASP A 1 24.544 61.182 58.590 1.00 0.00 O ATOM 11 CB ASP A 1 25.662 63.939 59.398 1.00 0.00 C ATOM 12 CG ASP A 1 24.870 65.108 58.813 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.672 64.955 58.637 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.473 66.135 58.552 1.00 0.00 O ATOM 0 H ASP A 1 26.476 62.375 61.156 1.00 0.00 H new ATOM 0 HA ASP A 1 23.979 63.594 60.695 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.429 64.309 60.078 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.175 63.398 58.603 1.00 0.00 H new ATOM 19 N LYS A 2 22.726 62.383 58.879 1.00 0.00 N ATOM 20 CA LYS A 2 21.966 61.545 57.907 1.00 0.00 C ATOM 21 C LYS A 2 21.953 62.225 56.537 1.00 0.00 C ATOM 22 O LYS A 2 21.613 61.621 55.538 1.00 0.00 O ATOM 23 CB LYS A 2 20.528 61.364 58.397 1.00 0.00 C ATOM 24 CG LYS A 2 20.198 59.872 58.467 1.00 0.00 C ATOM 25 CD LYS A 2 18.830 59.619 57.828 1.00 0.00 C ATOM 26 CE LYS A 2 18.975 58.608 56.688 1.00 0.00 C ATOM 27 NZ LYS A 2 17.692 58.521 55.935 1.00 0.00 N ATOM 0 H LYS A 2 22.198 63.147 59.301 1.00 0.00 H new ATOM 0 HA LYS A 2 22.447 60.571 57.823 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.407 61.821 59.379 1.00 0.00 H new ATOM 0 HB3 LYS A 2 19.836 61.869 57.723 1.00 0.00 H new ATOM 0 HG2 LYS A 2 20.965 59.295 57.950 1.00 0.00 H new ATOM 0 HG3 LYS A 2 20.193 59.538 59.505 1.00 0.00 H new ATOM 0 HD2 LYS A 2 18.132 59.242 58.576 1.00 0.00 H new ATOM 0 HD3 LYS A 2 18.416 60.553 57.449 1.00 0.00 H new ATOM 0 HE2 LYS A 2 19.781 58.910 56.020 1.00 0.00 H new ATOM 0 HE3 LYS A 2 19.242 57.629 57.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 17.790 57.834 55.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.933 58.214 56.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.456 59.455 55.542 1.00 0.00 H new ATOM 41 N ASP A 3 22.319 63.475 56.478 1.00 0.00 N ATOM 42 CA ASP A 3 22.324 64.187 55.168 1.00 0.00 C ATOM 43 C ASP A 3 23.731 64.144 54.570 1.00 0.00 C ATOM 44 O ASP A 3 23.907 63.954 53.383 1.00 0.00 O ATOM 45 CB ASP A 3 21.902 65.642 55.376 1.00 0.00 C ATOM 46 CG ASP A 3 21.591 66.283 54.022 1.00 0.00 C ATOM 47 OD1 ASP A 3 21.135 65.570 53.142 1.00 0.00 O ATOM 48 OD2 ASP A 3 21.813 67.475 53.887 1.00 0.00 O ATOM 0 H ASP A 3 22.615 64.034 57.278 1.00 0.00 H new ATOM 0 HA ASP A 3 21.625 63.701 54.488 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.025 65.688 56.022 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.697 66.194 55.877 1.00 0.00 H new ATOM 53 N GLY A 4 24.734 64.322 55.384 1.00 0.00 N ATOM 54 CA GLY A 4 26.129 64.292 54.863 1.00 0.00 C ATOM 55 C GLY A 4 26.728 65.698 54.927 1.00 0.00 C ATOM 56 O GLY A 4 27.650 66.023 54.206 1.00 0.00 O ATOM 0 H GLY A 4 24.648 64.487 56.387 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.733 63.601 55.451 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.137 63.928 53.836 1.00 0.00 H new ATOM 60 N ASP A 5 26.212 66.536 55.786 1.00 0.00 N ATOM 61 CA ASP A 5 26.757 67.921 55.894 1.00 0.00 C ATOM 62 C ASP A 5 27.532 68.065 57.206 1.00 0.00 C ATOM 63 O ASP A 5 27.974 69.140 57.561 1.00 0.00 O ATOM 64 CB ASP A 5 25.614 68.946 55.859 1.00 0.00 C ATOM 65 CG ASP A 5 24.280 68.270 56.190 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.234 67.534 57.161 1.00 0.00 O ATOM 67 OD2 ASP A 5 23.326 68.502 55.465 1.00 0.00 O ATOM 0 H ASP A 5 25.439 66.323 56.416 1.00 0.00 H new ATOM 0 HA ASP A 5 27.424 68.105 55.052 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.811 69.745 56.574 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.560 69.407 54.873 1.00 0.00 H new ATOM 72 N GLY A 6 27.705 66.991 57.927 1.00 0.00 N ATOM 73 CA GLY A 6 28.457 67.068 59.211 1.00 0.00 C ATOM 74 C GLY A 6 27.593 67.745 60.277 1.00 0.00 C ATOM 75 O GLY A 6 28.023 67.953 61.395 1.00 0.00 O ATOM 0 H GLY A 6 27.358 66.064 57.682 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.738 66.067 59.539 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.381 67.628 59.069 1.00 0.00 H new ATOM 79 N TYR A 7 26.380 68.093 59.945 1.00 0.00 N ATOM 80 CA TYR A 7 25.500 68.756 60.948 1.00 0.00 C ATOM 81 C TYR A 7 24.180 67.990 61.063 1.00 0.00 C ATOM 82 O TYR A 7 23.579 67.608 60.077 1.00 0.00 O ATOM 83 CB TYR A 7 25.226 70.198 60.516 1.00 0.00 C ATOM 84 CG TYR A 7 26.258 71.109 61.138 1.00 0.00 C ATOM 85 CD1 TYR A 7 27.540 71.198 60.582 1.00 0.00 C ATOM 86 CD2 TYR A 7 25.935 71.861 62.274 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.498 72.039 61.161 1.00 0.00 C ATOM 88 CE2 TYR A 7 26.893 72.702 62.853 1.00 0.00 C ATOM 89 CZ TYR A 7 28.175 72.791 62.296 1.00 0.00 C ATOM 90 OH TYR A 7 29.120 73.618 62.867 1.00 0.00 O ATOM 0 H TYR A 7 25.962 67.948 59.026 1.00 0.00 H new ATOM 0 HA TYR A 7 25.997 68.759 61.918 1.00 0.00 H new ATOM 0 HB2 TYR A 7 25.261 70.277 59.429 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.225 70.499 60.825 1.00 0.00 H new ATOM 0 HD1 TYR A 7 27.790 70.618 59.706 1.00 0.00 H new ATOM 0 HD2 TYR A 7 24.947 71.792 62.704 1.00 0.00 H new ATOM 0 HE1 TYR A 7 29.487 72.107 60.731 1.00 0.00 H new ATOM 0 HE2 TYR A 7 26.643 73.282 63.729 1.00 0.00 H new ATOM 0 HH TYR A 7 28.732 74.069 63.646 1.00 0.00 H new ATOM 100 N ILE A 8 23.731 67.761 62.267 1.00 0.00 N ATOM 101 CA ILE A 8 22.457 67.015 62.471 1.00 0.00 C ATOM 102 C ILE A 8 21.352 67.992 62.885 1.00 0.00 C ATOM 103 O ILE A 8 21.522 68.790 63.785 1.00 0.00 O ATOM 104 CB ILE A 8 22.664 65.979 63.579 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.566 64.861 63.060 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.321 65.383 64.006 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.995 65.080 63.563 1.00 0.00 C ATOM 0 H ILE A 8 24.196 68.061 63.124 1.00 0.00 H new ATOM 0 HA ILE A 8 22.167 66.517 61.546 1.00 0.00 H new ATOM 0 HB ILE A 8 23.126 66.466 64.438 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.195 63.894 63.398 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.552 64.845 61.970 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.483 64.648 64.794 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.673 66.176 64.378 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.849 64.899 63.151 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.638 64.282 63.192 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.364 66.040 63.203 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.002 65.074 64.653 1.00 0.00 H new ATOM 119 N SER A 9 20.218 67.929 62.242 1.00 0.00 N ATOM 120 CA SER A 9 19.102 68.848 62.611 1.00 0.00 C ATOM 121 C SER A 9 18.327 68.254 63.788 1.00 0.00 C ATOM 122 O SER A 9 18.742 67.284 64.390 1.00 0.00 O ATOM 123 CB SER A 9 18.157 69.022 61.422 1.00 0.00 C ATOM 124 OG SER A 9 18.847 69.673 60.366 1.00 0.00 O ATOM 0 H SER A 9 20.016 67.283 61.479 1.00 0.00 H new ATOM 0 HA SER A 9 19.513 69.818 62.889 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.791 68.051 61.088 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.286 69.607 61.718 1.00 0.00 H new ATOM 0 HG SER A 9 18.244 69.785 59.601 1.00 0.00 H new ATOM 130 N ALA A 10 17.205 68.829 64.122 1.00 0.00 N ATOM 131 CA ALA A 10 16.407 68.297 65.262 1.00 0.00 C ATOM 132 C ALA A 10 15.893 66.895 64.919 1.00 0.00 C ATOM 133 O ALA A 10 16.373 65.906 65.436 1.00 0.00 O ATOM 134 CB ALA A 10 15.220 69.224 65.533 1.00 0.00 C ATOM 0 H ALA A 10 16.806 69.644 63.655 1.00 0.00 H new ATOM 0 HA ALA A 10 17.037 68.245 66.150 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.637 68.834 66.367 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.586 70.221 65.780 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.591 69.279 64.645 1.00 0.00 H new ATOM 140 N ALA A 11 14.921 66.802 64.052 1.00 0.00 N ATOM 141 CA ALA A 11 14.381 65.464 63.678 1.00 0.00 C ATOM 142 C ALA A 11 15.514 64.595 63.130 1.00 0.00 C ATOM 143 O ALA A 11 15.426 63.383 63.107 1.00 0.00 O ATOM 144 CB ALA A 11 13.303 65.630 62.605 1.00 0.00 C ATOM 0 H ALA A 11 14.478 67.594 63.587 1.00 0.00 H new ATOM 0 HA ALA A 11 13.948 64.988 64.557 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.908 64.652 62.332 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.496 66.251 62.993 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.736 66.105 61.725 1.00 0.00 H new ATOM 150 N GLU A 12 16.578 65.207 62.694 1.00 0.00 N ATOM 151 CA GLU A 12 17.721 64.425 62.151 1.00 0.00 C ATOM 152 C GLU A 12 18.405 63.678 63.295 1.00 0.00 C ATOM 153 O GLU A 12 18.530 62.469 63.277 1.00 0.00 O ATOM 154 CB GLU A 12 18.719 65.384 61.505 1.00 0.00 C ATOM 155 CG GLU A 12 19.439 64.686 60.354 1.00 0.00 C ATOM 156 CD GLU A 12 20.169 65.731 59.507 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.681 66.679 60.085 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.204 65.570 58.295 1.00 0.00 O ATOM 0 H GLU A 12 16.705 66.219 62.690 1.00 0.00 H new ATOM 0 HA GLU A 12 17.364 63.711 61.409 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.200 66.269 61.138 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.443 65.723 62.246 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.149 63.956 60.743 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.723 64.139 59.740 1.00 0.00 H new ATOM 165 N ALA A 13 18.837 64.395 64.294 1.00 0.00 N ATOM 166 CA ALA A 13 19.507 63.742 65.452 1.00 0.00 C ATOM 167 C ALA A 13 18.645 62.581 65.924 1.00 0.00 C ATOM 168 O ALA A 13 19.132 61.513 66.238 1.00 0.00 O ATOM 169 CB ALA A 13 19.664 64.754 66.588 1.00 0.00 C ATOM 0 H ALA A 13 18.754 65.410 64.358 1.00 0.00 H new ATOM 0 HA ALA A 13 20.491 63.379 65.156 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.155 64.276 67.436 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.268 65.594 66.246 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.681 65.114 66.893 1.00 0.00 H new ATOM 175 N ALA A 14 17.361 62.780 65.963 1.00 0.00 N ATOM 176 CA ALA A 14 16.460 61.681 66.399 1.00 0.00 C ATOM 177 C ALA A 14 16.821 60.430 65.603 1.00 0.00 C ATOM 178 O ALA A 14 16.747 59.320 66.091 1.00 0.00 O ATOM 179 CB ALA A 14 15.005 62.068 66.121 1.00 0.00 C ATOM 0 H ALA A 14 16.896 63.653 65.713 1.00 0.00 H new ATOM 0 HA ALA A 14 16.575 61.496 67.467 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.346 61.261 66.441 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.759 62.977 66.670 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.872 62.242 65.053 1.00 0.00 H new ATOM 185 N ALA A 15 17.225 60.614 64.376 1.00 0.00 N ATOM 186 CA ALA A 15 17.610 59.453 63.529 1.00 0.00 C ATOM 187 C ALA A 15 19.112 59.204 63.671 1.00 0.00 C ATOM 188 O ALA A 15 19.584 58.095 63.523 1.00 0.00 O ATOM 189 CB ALA A 15 17.284 59.761 62.066 1.00 0.00 C ATOM 0 H ALA A 15 17.305 61.524 63.923 1.00 0.00 H new ATOM 0 HA ALA A 15 17.058 58.568 63.847 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.565 58.911 61.444 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.215 59.948 61.963 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.839 60.643 61.748 1.00 0.00 H new ATOM 195 N GLN A 16 19.867 60.232 63.954 1.00 0.00 N ATOM 196 CA GLN A 16 21.339 60.056 64.103 1.00 0.00 C ATOM 197 C GLN A 16 21.654 59.577 65.521 1.00 0.00 C ATOM 198 O GLN A 16 22.025 58.438 65.721 1.00 0.00 O ATOM 199 CB GLN A 16 22.051 61.392 63.844 1.00 0.00 C ATOM 200 CG GLN A 16 21.383 62.153 62.685 1.00 0.00 C ATOM 201 CD GLN A 16 20.810 61.174 61.653 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.515 60.324 61.146 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.551 61.259 61.320 1.00 0.00 N ATOM 0 H GLN A 16 19.528 61.184 64.088 1.00 0.00 H new ATOM 0 HA GLN A 16 21.688 59.317 63.382 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.028 62.002 64.747 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.100 61.210 63.609 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.587 62.789 63.072 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.110 62.809 62.207 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.958 61.972 61.745 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.160 60.612 60.635 1.00 0.00 H new HETATM 212 N NH2 A 17 21.524 60.406 66.521 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.223 66.841 58.219 1.00 0.00 LA