USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 115 hydrogens (2 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 GLY N :NH3+ -173:sc= 0.157 (180deg=0.0474) USER MOD Single : A 7 LYS NZ :NH3+ 148:sc= -0.241 (180deg=-0.99) USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= -0.281 (180deg=-1.16) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.185 4.241 0.722 1.00 0.00 N ATOM 2 CA GLY A 1 3.120 4.967 1.628 1.00 0.00 C ATOM 3 C GLY A 1 3.993 3.961 2.370 1.00 0.00 C ATOM 4 O GLY A 1 5.138 4.253 2.713 1.00 0.00 O ATOM 0 H1 GLY A 1 1.673 4.926 0.130 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.725 3.593 0.114 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.504 3.697 1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.744 5.651 1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.558 5.571 2.340 1.00 0.00 H new ATOM 10 N LEU A 2 3.443 2.776 2.614 1.00 0.00 N ATOM 11 CA LEU A 2 4.180 1.732 3.316 1.00 0.00 C ATOM 12 C LEU A 2 5.130 1.021 2.364 1.00 0.00 C ATOM 13 O LEU A 2 6.346 1.053 2.551 1.00 0.00 O ATOM 14 CB LEU A 2 3.199 0.723 3.931 1.00 0.00 C ATOM 15 CG LEU A 2 3.810 0.078 5.184 1.00 0.00 C ATOM 16 CD1 LEU A 2 5.182 -0.510 4.844 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.959 1.126 6.299 1.00 0.00 C ATOM 0 H LEU A 2 2.496 2.516 2.338 1.00 0.00 H new ATOM 0 HA LEU A 2 4.765 2.192 4.112 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.267 1.224 4.190 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.954 -0.048 3.200 1.00 0.00 H new ATOM 0 HG LEU A 2 3.150 -0.717 5.531 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.613 -0.967 5.735 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.071 -1.265 4.066 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.840 0.283 4.489 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.393 0.658 7.183 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.610 1.930 5.957 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.979 1.534 6.549 1.00 0.00 H new ATOM 29 N PHE A 3 4.577 0.381 1.341 1.00 0.00 N ATOM 30 CA PHE A 3 5.413 -0.323 0.380 1.00 0.00 C ATOM 31 C PHE A 3 6.504 0.608 -0.132 1.00 0.00 C ATOM 32 O PHE A 3 7.529 0.161 -0.644 1.00 0.00 O ATOM 33 CB PHE A 3 4.581 -0.853 -0.793 1.00 0.00 C ATOM 34 CG PHE A 3 5.233 -2.106 -1.337 1.00 0.00 C ATOM 35 CD1 PHE A 3 4.897 -3.357 -0.803 1.00 0.00 C ATOM 36 CD2 PHE A 3 6.176 -2.018 -2.370 1.00 0.00 C ATOM 37 CE1 PHE A 3 5.499 -4.517 -1.302 1.00 0.00 C ATOM 38 CE2 PHE A 3 6.778 -3.180 -2.868 1.00 0.00 C ATOM 39 CZ PHE A 3 6.440 -4.429 -2.335 1.00 0.00 C ATOM 0 H PHE A 3 3.575 0.335 1.158 1.00 0.00 H new ATOM 0 HA PHE A 3 5.869 -1.176 0.882 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.564 -1.070 -0.465 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.509 -0.097 -1.575 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.172 -3.426 -0.005 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.438 -1.055 -2.782 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.238 -5.481 -0.890 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.504 -3.112 -3.665 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.905 -5.325 -2.720 1.00 0.00 H new ATOM 49 N ASP A 4 6.284 1.909 0.031 1.00 0.00 N ATOM 50 CA ASP A 4 7.271 2.888 -0.398 1.00 0.00 C ATOM 51 C ASP A 4 8.547 2.683 0.401 1.00 0.00 C ATOM 52 O ASP A 4 9.638 2.587 -0.157 1.00 0.00 O ATOM 53 CB ASP A 4 6.741 4.307 -0.178 1.00 0.00 C ATOM 54 CG ASP A 4 5.407 4.482 -0.896 1.00 0.00 C ATOM 55 OD1 ASP A 4 4.608 3.560 -0.854 1.00 0.00 O ATOM 56 OD2 ASP A 4 5.203 5.535 -1.476 1.00 0.00 O ATOM 0 H ASP A 4 5.443 2.304 0.451 1.00 0.00 H new ATOM 0 HA ASP A 4 7.475 2.757 -1.461 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.617 4.497 0.888 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.462 5.035 -0.550 1.00 0.00 H new ATOM 61 N ILE A 5 8.393 2.589 1.714 1.00 0.00 N ATOM 62 CA ILE A 5 9.509 2.365 2.591 1.00 0.00 C ATOM 63 C ILE A 5 10.250 1.096 2.166 1.00 0.00 C ATOM 64 O ILE A 5 11.478 1.065 2.118 1.00 0.00 O ATOM 65 CB ILE A 5 8.962 2.242 4.005 1.00 0.00 C ATOM 66 CG1 ILE A 5 8.535 3.630 4.480 1.00 0.00 C ATOM 67 CG2 ILE A 5 10.032 1.686 4.929 1.00 0.00 C ATOM 68 CD1 ILE A 5 7.730 3.498 5.767 1.00 0.00 C ATOM 0 H ILE A 5 7.493 2.667 2.189 1.00 0.00 H new ATOM 0 HA ILE A 5 10.221 3.189 2.546 1.00 0.00 H new ATOM 0 HB ILE A 5 8.109 1.564 4.016 1.00 0.00 H new ATOM 0 HG12 ILE A 5 9.412 4.255 4.649 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.937 4.121 3.713 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.632 1.601 5.939 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.341 0.702 4.577 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.892 2.356 4.934 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.424 4.487 6.108 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.846 2.888 5.582 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.344 3.024 6.533 1.00 0.00 H new ATOM 80 N ILE A 6 9.483 0.063 1.829 1.00 0.00 N ATOM 81 CA ILE A 6 10.039 -1.194 1.375 1.00 0.00 C ATOM 82 C ILE A 6 10.846 -0.973 0.103 1.00 0.00 C ATOM 83 O ILE A 6 11.834 -1.660 -0.156 1.00 0.00 O ATOM 84 CB ILE A 6 8.877 -2.137 1.106 1.00 0.00 C ATOM 85 CG1 ILE A 6 8.470 -2.815 2.413 1.00 0.00 C ATOM 86 CG2 ILE A 6 9.269 -3.183 0.072 1.00 0.00 C ATOM 87 CD1 ILE A 6 7.034 -3.314 2.297 1.00 0.00 C ATOM 0 H ILE A 6 8.464 0.080 1.865 1.00 0.00 H new ATOM 0 HA ILE A 6 10.705 -1.617 2.127 1.00 0.00 H new ATOM 0 HB ILE A 6 8.035 -1.568 0.712 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.140 -3.647 2.628 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.557 -2.113 3.242 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.426 -3.850 -0.109 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.546 -2.688 -0.859 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.116 -3.761 0.442 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.741 -3.798 3.228 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.371 -2.471 2.102 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.962 -4.029 1.478 1.00 0.00 H new ATOM 99 N LYS A 7 10.422 0.012 -0.673 1.00 0.00 N ATOM 100 CA LYS A 7 11.114 0.353 -1.907 1.00 0.00 C ATOM 101 C LYS A 7 12.355 1.145 -1.548 1.00 0.00 C ATOM 102 O LYS A 7 13.369 1.098 -2.243 1.00 0.00 O ATOM 103 CB LYS A 7 10.211 1.181 -2.827 1.00 0.00 C ATOM 104 CG LYS A 7 9.132 0.283 -3.443 1.00 0.00 C ATOM 105 CD LYS A 7 9.765 -0.687 -4.452 1.00 0.00 C ATOM 106 CE LYS A 7 8.768 -0.985 -5.576 1.00 0.00 C ATOM 107 NZ LYS A 7 8.491 0.266 -6.337 1.00 0.00 N ATOM 0 H LYS A 7 9.605 0.588 -0.472 1.00 0.00 H new ATOM 0 HA LYS A 7 11.385 -0.559 -2.440 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.746 1.989 -2.263 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.806 1.643 -3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.623 -0.277 -2.659 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.378 0.895 -3.939 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.676 -0.254 -4.866 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.051 -1.612 -3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.172 -1.747 -6.242 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.842 -1.383 -5.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.301 0.032 -7.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.662 0.744 -5.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.316 0.896 -6.281 1.00 0.00 H new ATOM 121 N LYS A 8 12.267 1.850 -0.425 1.00 0.00 N ATOM 122 CA LYS A 8 13.391 2.624 0.063 1.00 0.00 C ATOM 123 C LYS A 8 14.400 1.677 0.670 1.00 0.00 C ATOM 124 O LYS A 8 15.610 1.870 0.553 1.00 0.00 O ATOM 125 CB LYS A 8 12.926 3.638 1.102 1.00 0.00 C ATOM 126 CG LYS A 8 11.925 4.604 0.460 1.00 0.00 C ATOM 127 CD LYS A 8 12.089 5.980 1.088 1.00 0.00 C ATOM 128 CE LYS A 8 11.010 6.923 0.554 1.00 0.00 C ATOM 129 NZ LYS A 8 9.667 6.315 0.773 1.00 0.00 N ATOM 0 H LYS A 8 11.432 1.898 0.158 1.00 0.00 H new ATOM 0 HA LYS A 8 13.847 3.172 -0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.463 3.125 1.945 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.780 4.190 1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.092 4.659 -0.616 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.907 4.243 0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.016 5.906 2.173 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.078 6.378 0.861 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.072 7.887 1.059 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.168 7.109 -0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.945 7.063 0.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.459 5.646 0.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.658 5.810 1.682 1.00 0.00 H new ATOM 143 N ILE A 9 13.885 0.620 1.283 1.00 0.00 N ATOM 144 CA ILE A 9 14.720 -0.389 1.862 1.00 0.00 C ATOM 145 C ILE A 9 15.542 -1.015 0.759 1.00 0.00 C ATOM 146 O ILE A 9 16.650 -1.506 0.973 1.00 0.00 O ATOM 147 CB ILE A 9 13.807 -1.418 2.485 1.00 0.00 C ATOM 148 CG1 ILE A 9 13.280 -0.868 3.802 1.00 0.00 C ATOM 149 CG2 ILE A 9 14.570 -2.703 2.717 1.00 0.00 C ATOM 150 CD1 ILE A 9 12.173 -1.774 4.323 1.00 0.00 C ATOM 0 H ILE A 9 12.884 0.451 1.385 1.00 0.00 H new ATOM 0 HA ILE A 9 15.393 0.020 2.616 1.00 0.00 H new ATOM 0 HB ILE A 9 12.970 -1.630 1.820 1.00 0.00 H new ATOM 0 HG12 ILE A 9 14.087 -0.806 4.532 1.00 0.00 H new ATOM 0 HG13 ILE A 9 12.900 0.144 3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 9 13.908 -3.443 3.167 1.00 0.00 H new ATOM 0 HG22 ILE A 9 14.944 -3.081 1.765 1.00 0.00 H new ATOM 0 HG23 ILE A 9 15.409 -2.512 3.386 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.795 -1.381 5.267 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.362 -1.813 3.595 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.568 -2.778 4.481 1.00 0.00 H new ATOM 162 N ALA A 10 14.968 -0.972 -0.427 1.00 0.00 N ATOM 163 CA ALA A 10 15.617 -1.517 -1.606 1.00 0.00 C ATOM 164 C ALA A 10 16.700 -0.563 -2.084 1.00 0.00 C ATOM 165 O ALA A 10 17.756 -0.988 -2.551 1.00 0.00 O ATOM 166 CB ALA A 10 14.587 -1.738 -2.708 1.00 0.00 C ATOM 0 H ALA A 10 14.050 -0.564 -0.601 1.00 0.00 H new ATOM 0 HA ALA A 10 16.075 -2.474 -1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.080 -2.147 -3.590 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.826 -2.437 -2.360 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.117 -0.788 -2.963 1.00 0.00 H new ATOM 172 N GLU A 11 16.436 0.730 -1.944 1.00 0.00 N ATOM 173 CA GLU A 11 17.404 1.740 -2.343 1.00 0.00 C ATOM 174 C GLU A 11 18.508 1.817 -1.297 1.00 0.00 C ATOM 175 O GLU A 11 19.581 2.367 -1.543 1.00 0.00 O ATOM 176 CB GLU A 11 16.721 3.103 -2.476 1.00 0.00 C ATOM 177 CG GLU A 11 15.837 3.113 -3.725 1.00 0.00 C ATOM 178 CD GLU A 11 15.287 4.516 -3.962 1.00 0.00 C ATOM 179 OE1 GLU A 11 15.904 5.459 -3.496 1.00 0.00 O ATOM 180 OE2 GLU A 11 14.256 4.625 -4.605 1.00 0.00 O ATOM 0 H GLU A 11 15.567 1.101 -1.560 1.00 0.00 H new ATOM 0 HA GLU A 11 17.831 1.467 -3.308 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.119 3.308 -1.590 1.00 0.00 H new ATOM 0 HB3 GLU A 11 17.470 3.892 -2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.413 2.788 -4.591 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.016 2.407 -3.605 1.00 0.00 H new ATOM 187 N SER A 12 18.229 1.247 -0.128 1.00 0.00 N ATOM 188 CA SER A 12 19.196 1.236 0.961 1.00 0.00 C ATOM 189 C SER A 12 20.274 0.193 0.695 1.00 0.00 C ATOM 190 O SER A 12 21.432 0.375 1.071 1.00 0.00 O ATOM 191 CB SER A 12 18.493 0.923 2.282 1.00 0.00 C ATOM 192 OG SER A 12 19.409 1.101 3.355 1.00 0.00 O ATOM 0 H SER A 12 17.344 0.789 0.087 1.00 0.00 H new ATOM 0 HA SER A 12 19.660 2.220 1.026 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.631 1.577 2.412 1.00 0.00 H new ATOM 0 HB3 SER A 12 18.118 -0.101 2.274 1.00 0.00 H new ATOM 0 HG SER A 12 18.961 0.903 4.204 1.00 0.00 H new ATOM 198 N PHE A 13 19.888 -0.897 0.031 1.00 0.00 N ATOM 199 CA PHE A 13 20.837 -1.957 -0.293 1.00 0.00 C ATOM 200 C PHE A 13 20.741 -2.333 -1.765 1.00 0.00 C ATOM 201 O PHE A 13 21.293 -3.348 -2.189 1.00 0.00 O ATOM 202 CB PHE A 13 20.600 -3.196 0.586 1.00 0.00 C ATOM 203 CG PHE A 13 19.154 -3.668 0.534 1.00 0.00 C ATOM 204 CD1 PHE A 13 18.563 -4.054 -0.682 1.00 0.00 C ATOM 205 CD2 PHE A 13 18.414 -3.768 1.723 1.00 0.00 C ATOM 206 CE1 PHE A 13 17.245 -4.525 -0.704 1.00 0.00 C ATOM 207 CE2 PHE A 13 17.100 -4.247 1.696 1.00 0.00 C ATOM 208 CZ PHE A 13 16.515 -4.623 0.484 1.00 0.00 C ATOM 0 H PHE A 13 18.935 -1.066 -0.289 1.00 0.00 H new ATOM 0 HA PHE A 13 21.840 -1.580 -0.093 1.00 0.00 H new ATOM 0 HB2 PHE A 13 21.256 -4.003 0.259 1.00 0.00 H new ATOM 0 HB3 PHE A 13 20.868 -2.965 1.617 1.00 0.00 H new ATOM 0 HD1 PHE A 13 19.127 -3.987 -1.601 1.00 0.00 H new ATOM 0 HD2 PHE A 13 18.861 -3.474 2.661 1.00 0.00 H new ATOM 0 HE1 PHE A 13 16.791 -4.813 -1.641 1.00 0.00 H new ATOM 0 HE2 PHE A 13 16.536 -4.326 2.614 1.00 0.00 H new ATOM 0 HZ PHE A 13 15.499 -4.989 0.465 1.00 0.00 H new HETATM 218 N NH2 A 14 20.065 -1.569 -2.577 1.00 0.00 N TER 221 NH2 A 14