USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 ILE N :NH3+ 177:sc= 0 (180deg=-0.00829) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -149:sc= -0.588 (180deg=-2.64!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 12.345 2.847 10.963 1.00 0.00 N ATOM 2 CA ILE A 1 13.579 2.616 10.149 1.00 0.00 C ATOM 3 C ILE A 1 14.433 1.485 10.693 1.00 0.00 C ATOM 4 O ILE A 1 15.216 1.667 11.617 1.00 0.00 O ATOM 5 CB ILE A 1 14.421 3.888 10.022 1.00 0.00 C ATOM 6 CG1 ILE A 1 14.631 4.660 11.345 1.00 0.00 C ATOM 7 CG2 ILE A 1 13.804 4.786 8.920 1.00 0.00 C ATOM 8 CD1 ILE A 1 15.992 5.360 11.387 1.00 0.00 C ATOM 0 H1 ILE A 1 11.824 3.661 10.580 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.741 2.001 10.926 1.00 0.00 H new ATOM 0 H3 ILE A 1 12.611 3.040 11.950 1.00 0.00 H new ATOM 0 HA ILE A 1 13.231 2.325 9.158 1.00 0.00 H new ATOM 0 HB ILE A 1 15.428 3.581 9.740 1.00 0.00 H new ATOM 0 HG12 ILE A 1 13.839 5.399 11.464 1.00 0.00 H new ATOM 0 HG13 ILE A 1 14.552 3.970 12.185 1.00 0.00 H new ATOM 0 HG21 ILE A 1 14.395 5.696 8.819 1.00 0.00 H new ATOM 0 HG22 ILE A 1 13.801 4.248 7.972 1.00 0.00 H new ATOM 0 HG23 ILE A 1 12.781 5.046 9.193 1.00 0.00 H new ATOM 0 HD11 ILE A 1 16.099 5.891 12.333 1.00 0.00 H new ATOM 0 HD12 ILE A 1 16.786 4.618 11.295 1.00 0.00 H new ATOM 0 HD13 ILE A 1 16.062 6.070 10.563 1.00 0.00 H new ATOM 22 N LEU A 2 14.310 0.271 10.135 1.00 0.00 N ATOM 23 CA LEU A 2 15.086 -0.860 10.617 1.00 0.00 C ATOM 24 C LEU A 2 16.270 -1.141 9.733 1.00 0.00 C ATOM 25 O LEU A 2 17.327 -1.520 10.230 1.00 0.00 O ATOM 26 CB LEU A 2 14.233 -2.140 10.784 1.00 0.00 C ATOM 27 CG LEU A 2 13.206 -2.056 11.928 1.00 0.00 C ATOM 28 CD1 LEU A 2 11.874 -1.427 11.498 1.00 0.00 C ATOM 29 CD2 LEU A 2 12.950 -3.442 12.543 1.00 0.00 C ATOM 0 H LEU A 2 13.685 0.058 9.358 1.00 0.00 H new ATOM 0 HA LEU A 2 15.448 -0.573 11.604 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.708 -2.340 9.850 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.896 -2.986 10.964 1.00 0.00 H new ATOM 0 HG LEU A 2 13.648 -1.399 12.678 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.194 -1.397 12.349 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.050 -0.413 11.138 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.431 -2.023 10.701 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.221 -3.354 13.348 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.564 -4.114 11.777 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.883 -3.842 12.940 1.00 0.00 H new ATOM 41 N GLY A 3 16.180 -0.906 8.403 1.00 0.00 N ATOM 42 CA GLY A 3 17.325 -1.146 7.527 1.00 0.00 C ATOM 43 C GLY A 3 18.404 -0.095 7.632 1.00 0.00 C ATOM 44 O GLY A 3 19.557 -0.331 7.276 1.00 0.00 O ATOM 0 H GLY A 3 15.344 -0.559 7.933 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.755 -2.119 7.765 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.977 -1.194 6.495 1.00 0.00 H new ATOM 48 N THR A 4 18.066 1.091 8.159 1.00 0.00 N ATOM 49 CA THR A 4 18.998 2.206 8.239 1.00 0.00 C ATOM 50 C THR A 4 20.068 2.023 9.290 1.00 0.00 C ATOM 51 O THR A 4 21.256 2.018 8.978 1.00 0.00 O ATOM 52 CB THR A 4 18.300 3.536 8.523 1.00 0.00 C ATOM 53 OG1 THR A 4 17.154 3.668 7.691 1.00 0.00 O ATOM 54 CG2 THR A 4 19.215 4.720 8.190 1.00 0.00 C ATOM 0 H THR A 4 17.141 1.296 8.538 1.00 0.00 H new ATOM 0 HA THR A 4 19.462 2.226 7.253 1.00 0.00 H new ATOM 0 HB THR A 4 18.035 3.541 9.580 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.710 4.521 7.879 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.694 5.654 8.401 1.00 0.00 H new ATOM 0 HG22 THR A 4 20.119 4.664 8.797 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.484 4.686 7.134 1.00 0.00 H new ATOM 62 N ILE A 5 19.699 1.801 10.579 1.00 0.00 N ATOM 63 CA ILE A 5 20.639 1.705 11.705 1.00 0.00 C ATOM 64 C ILE A 5 21.517 0.462 11.552 1.00 0.00 C ATOM 65 O ILE A 5 22.723 0.481 11.750 1.00 0.00 O ATOM 66 CB ILE A 5 19.897 1.735 13.037 1.00 0.00 C ATOM 67 CG1 ILE A 5 18.990 2.988 13.159 1.00 0.00 C ATOM 68 CG2 ILE A 5 20.898 1.719 14.222 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.711 2.709 13.957 1.00 0.00 C ATOM 0 H ILE A 5 18.725 1.683 10.859 1.00 0.00 H new ATOM 0 HA ILE A 5 21.298 2.573 11.696 1.00 0.00 H new ATOM 0 HB ILE A 5 19.270 0.844 13.072 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.548 3.791 13.641 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.724 3.339 12.162 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.348 1.741 15.163 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.502 0.813 14.176 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.548 2.592 14.161 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.112 3.618 14.013 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.137 1.926 13.462 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.974 2.385 14.964 1.00 0.00 H new ATOM 81 N LEU A 6 20.884 -0.632 11.109 1.00 0.00 N ATOM 82 CA LEU A 6 21.506 -1.892 10.760 1.00 0.00 C ATOM 83 C LEU A 6 22.478 -1.825 9.581 1.00 0.00 C ATOM 84 O LEU A 6 23.530 -2.458 9.584 1.00 0.00 O ATOM 85 CB LEU A 6 20.352 -2.895 10.512 1.00 0.00 C ATOM 86 CG LEU A 6 20.282 -4.045 11.525 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.872 -4.650 11.589 1.00 0.00 C ATOM 88 CD2 LEU A 6 21.300 -5.117 11.160 1.00 0.00 C ATOM 0 H LEU A 6 19.872 -0.651 10.982 1.00 0.00 H new ATOM 0 HA LEU A 6 22.148 -2.209 11.582 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.406 -2.353 10.530 1.00 0.00 H new ATOM 0 HB3 LEU A 6 20.460 -3.314 9.512 1.00 0.00 H new ATOM 0 HG LEU A 6 20.516 -3.645 12.511 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.857 -5.462 12.316 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.160 -3.881 11.889 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.597 -5.037 10.608 1.00 0.00 H new ATOM 0 HD21 LEU A 6 21.246 -5.931 11.883 1.00 0.00 H new ATOM 0 HD22 LEU A 6 21.082 -5.501 10.163 1.00 0.00 H new ATOM 0 HD23 LEU A 6 22.301 -4.687 11.172 1.00 0.00 H new ATOM 100 N GLY A 7 22.147 -1.045 8.519 1.00 0.00 N ATOM 101 CA GLY A 7 22.972 -0.864 7.333 1.00 0.00 C ATOM 102 C GLY A 7 24.070 0.148 7.469 1.00 0.00 C ATOM 103 O GLY A 7 24.973 0.216 6.638 1.00 0.00 O ATOM 0 H GLY A 7 21.274 -0.519 8.480 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.415 -1.824 7.068 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.329 -0.570 6.504 1.00 0.00 H new ATOM 107 N LEU A 8 24.066 0.930 8.557 1.00 0.00 N ATOM 108 CA LEU A 8 25.127 1.867 8.885 1.00 0.00 C ATOM 109 C LEU A 8 26.136 1.232 9.798 1.00 0.00 C ATOM 110 O LEU A 8 27.105 1.855 10.203 1.00 0.00 O ATOM 111 CB LEU A 8 24.541 3.040 9.707 1.00 0.00 C ATOM 112 CG LEU A 8 23.679 4.003 8.888 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.695 4.671 9.845 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.559 4.975 8.090 1.00 0.00 C ATOM 0 H LEU A 8 23.308 0.922 9.240 1.00 0.00 H new ATOM 0 HA LEU A 8 25.577 2.186 7.945 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.941 2.635 10.522 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.360 3.598 10.160 1.00 0.00 H new ATOM 0 HG LEU A 8 23.097 3.481 8.128 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.064 5.366 9.291 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.072 3.910 10.315 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.246 5.214 10.613 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.926 5.651 7.515 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.177 5.553 8.776 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.200 4.412 7.411 1.00 0.00 H new ATOM 126 N LEU A 9 25.899 -0.041 10.160 1.00 0.00 N ATOM 127 CA LEU A 9 26.736 -0.740 11.101 1.00 0.00 C ATOM 128 C LEU A 9 27.531 -1.825 10.422 1.00 0.00 C ATOM 129 O LEU A 9 28.697 -2.082 10.717 1.00 0.00 O ATOM 130 CB LEU A 9 25.829 -1.382 12.179 1.00 0.00 C ATOM 131 CG LEU A 9 26.642 -2.117 13.251 1.00 0.00 C ATOM 132 CD1 LEU A 9 27.554 -1.144 13.965 1.00 0.00 C ATOM 133 CD2 LEU A 9 25.755 -2.821 14.281 1.00 0.00 C ATOM 0 H LEU A 9 25.122 -0.596 9.801 1.00 0.00 H new ATOM 0 HA LEU A 9 27.434 -0.031 11.546 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.223 -0.608 12.651 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.140 -2.081 11.704 1.00 0.00 H new ATOM 0 HG LEU A 9 27.226 -2.881 12.737 1.00 0.00 H new ATOM 0 HD11 LEU A 9 28.128 -1.674 14.725 1.00 0.00 H new ATOM 0 HD12 LEU A 9 28.236 -0.690 13.246 1.00 0.00 H new ATOM 0 HD13 LEU A 9 26.956 -0.366 14.439 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.382 -3.325 15.017 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.126 -2.086 14.783 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.125 -3.554 13.778 1.00 0.00 H new ATOM 145 N LYS A 10 26.927 -2.446 9.405 1.00 0.00 N ATOM 146 CA LYS A 10 27.568 -3.460 8.589 1.00 0.00 C ATOM 147 C LYS A 10 28.237 -2.804 7.395 1.00 0.00 C ATOM 148 O LYS A 10 28.582 -3.463 6.412 1.00 0.00 O ATOM 149 CB LYS A 10 26.516 -4.500 8.194 1.00 0.00 C ATOM 150 CG LYS A 10 26.052 -5.281 9.427 1.00 0.00 C ATOM 151 CD LYS A 10 24.773 -6.080 9.180 1.00 0.00 C ATOM 152 CE LYS A 10 24.360 -6.802 10.452 1.00 0.00 C ATOM 153 NZ LYS A 10 23.057 -7.410 10.209 1.00 0.00 N ATOM 0 H LYS A 10 25.965 -2.250 9.128 1.00 0.00 H new ATOM 0 HA LYS A 10 28.354 -3.976 9.140 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.664 -4.006 7.726 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.932 -5.186 7.456 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.844 -5.961 9.739 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.886 -4.586 10.250 1.00 0.00 H new ATOM 0 HD2 LYS A 10 23.975 -5.413 8.854 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.933 -6.801 8.378 1.00 0.00 H new ATOM 0 HE2 LYS A 10 25.094 -7.563 10.716 1.00 0.00 H new ATOM 0 HE3 LYS A 10 24.308 -6.105 11.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 22.518 -7.443 11.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 22.536 -6.845 9.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 23.187 -8.376 9.847 1.00 0.00 H new ATOM 167 N GLY A 11 28.424 -1.476 7.491 1.00 0.00 N ATOM 168 CA GLY A 11 28.986 -0.611 6.468 1.00 0.00 C ATOM 169 C GLY A 11 30.003 0.342 6.955 1.00 0.00 C ATOM 170 O GLY A 11 29.977 1.524 6.609 1.00 0.00 O ATOM 0 H GLY A 11 28.170 -0.961 8.334 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.432 -1.232 5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 11 28.176 -0.050 6.001 1.00 0.00 H new ATOM 174 N LEU A 12 30.908 -0.162 7.791 1.00 0.00 N ATOM 175 CA LEU A 12 31.906 0.648 8.452 1.00 0.00 C ATOM 176 C LEU A 12 33.360 0.155 8.171 1.00 0.00 C ATOM 177 O LEU A 12 33.800 0.178 6.990 1.00 0.00 O ATOM 178 CB LEU A 12 31.617 0.600 9.968 1.00 0.00 C ATOM 179 CG LEU A 12 30.357 1.332 10.436 1.00 0.00 C ATOM 180 CD1 LEU A 12 30.152 1.101 11.939 1.00 0.00 C ATOM 181 CD2 LEU A 12 30.379 2.833 10.113 1.00 0.00 C ATOM 0 H LEU A 12 30.962 -1.153 8.025 1.00 0.00 H new ATOM 0 HA LEU A 12 31.846 1.665 8.066 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.539 -0.445 10.270 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.474 1.021 10.494 1.00 0.00 H new ATOM 0 HG LEU A 12 29.516 0.915 9.882 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.254 1.624 12.268 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.042 0.034 12.131 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.014 1.481 12.487 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.459 3.295 10.470 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.233 3.298 10.605 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.461 2.972 9.035 1.00 0.00 H new HETATM 193 N NH2 A 13 34.193 -0.233 9.319 1.00 0.00 N TER 196 NH2 A 13