USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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+ -171:sc= -0.106 (180deg=-0.417) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 12 MET CE :methyl -144:sc= -0.159 (180deg=-1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 1.450 -1.011 -2.210 1.00 0.00 C ATOM 4 O ASP A 1 1.718 -0.976 -3.410 1.00 0.00 O ATOM 5 CB ASP A 1 3.530 -0.405 -1.013 1.00 0.00 C ATOM 6 CG ASP A 1 4.503 0.761 -0.826 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.165 0.880 0.216 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.569 1.581 -1.820 1.00 0.00 O ATOM 0 H1 ASP A 1 1.647 0.787 0.598 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.311 0.112 -0.204 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.481 -0.899 0.498 1.00 0.00 H new ATOM 0 HA ASP A 1 2.040 1.009 -1.657 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.578 -1.044 -0.131 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.864 -1.005 -1.859 1.00 0.00 H new ATOM 14 N VAL A 2 0.630 -1.888 -1.649 1.00 0.00 N ATOM 15 CA VAL A 2 -0.033 -2.907 -2.445 1.00 0.00 C ATOM 16 C VAL A 2 -0.900 -2.232 -3.510 1.00 0.00 C ATOM 17 O VAL A 2 -1.912 -1.611 -3.189 1.00 0.00 O ATOM 18 CB VAL A 2 -0.827 -3.847 -1.535 1.00 0.00 C ATOM 19 CG1 VAL A 2 0.096 -4.559 -0.543 1.00 0.00 C ATOM 20 CG2 VAL A 2 -1.939 -3.092 -0.804 1.00 0.00 C ATOM 0 H VAL A 2 0.410 -1.914 -0.653 1.00 0.00 H new ATOM 0 HA VAL A 2 0.701 -3.523 -2.965 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.294 -4.606 -2.163 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.493 -5.221 0.092 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.836 -5.144 -1.090 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.604 -3.820 0.076 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.488 -3.783 -0.164 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.502 -2.302 -0.194 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.620 -2.653 -1.533 1.00 0.00 H new ATOM 30 N PRO A 3 -0.461 -2.382 -4.788 1.00 0.00 N ATOM 31 CA PRO A 3 -1.185 -1.795 -5.902 1.00 0.00 C ATOM 32 C PRO A 3 -2.456 -2.590 -6.209 1.00 0.00 C ATOM 33 O PRO A 3 -2.627 -3.706 -5.722 1.00 0.00 O ATOM 34 CB PRO A 3 -0.195 -1.788 -7.055 1.00 0.00 C ATOM 35 CG PRO A 3 0.886 -2.788 -6.682 1.00 0.00 C ATOM 36 CD PRO A 3 0.734 -3.111 -5.205 1.00 0.00 C ATOM 0 HA PRO A 3 -1.536 -0.785 -5.691 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.681 -2.069 -7.989 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.227 -0.794 -7.202 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.792 -3.693 -7.282 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.874 -2.374 -6.882 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.621 -4.183 -5.044 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.609 -2.794 -4.638 1.00 0.00 H new ATOM 44 N LYS A 4 -3.314 -1.984 -7.017 1.00 0.00 N ATOM 45 CA LYS A 4 -4.564 -2.621 -7.395 1.00 0.00 C ATOM 46 C LYS A 4 -4.298 -3.631 -8.513 1.00 0.00 C ATOM 47 O LYS A 4 -5.083 -4.555 -8.719 1.00 0.00 O ATOM 48 CB LYS A 4 -5.615 -1.569 -7.754 1.00 0.00 C ATOM 49 CG LYS A 4 -6.080 -0.811 -6.508 1.00 0.00 C ATOM 50 CD LYS A 4 -5.803 0.687 -6.642 1.00 0.00 C ATOM 51 CE LYS A 4 -7.095 1.463 -6.904 1.00 0.00 C ATOM 52 NZ LYS A 4 -6.959 2.865 -6.450 1.00 0.00 N ATOM 0 H LYS A 4 -3.168 -1.059 -7.420 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.978 -3.177 -6.554 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.200 -0.867 -8.477 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.469 -2.051 -8.231 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.147 -0.975 -6.355 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.568 -1.202 -5.628 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.332 1.056 -5.731 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.100 0.859 -7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.330 1.440 -7.968 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.925 0.985 -6.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.845 3.377 -6.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.756 2.882 -5.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.180 3.323 -6.965 1.00 0.00 H new ATOM 65 N SER A 5 -3.188 -3.420 -9.206 1.00 0.00 N ATOM 66 CA SER A 5 -2.808 -4.302 -10.297 1.00 0.00 C ATOM 67 C SER A 5 -2.353 -5.653 -9.743 1.00 0.00 C ATOM 68 O SER A 5 -2.271 -6.635 -10.480 1.00 0.00 O ATOM 69 CB SER A 5 -1.702 -3.678 -11.150 1.00 0.00 C ATOM 70 OG SER A 5 -2.210 -3.123 -12.360 1.00 0.00 O ATOM 0 H SER A 5 -2.540 -2.651 -9.033 1.00 0.00 H new ATOM 0 HA SER A 5 -3.679 -4.453 -10.934 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.198 -2.899 -10.577 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.954 -4.435 -11.385 1.00 0.00 H new ATOM 0 HG SER A 5 -1.473 -2.733 -12.876 1.00 0.00 H new ATOM 76 N ASP A 6 -2.068 -5.661 -8.449 1.00 0.00 N ATOM 77 CA ASP A 6 -1.622 -6.876 -7.788 1.00 0.00 C ATOM 78 C ASP A 6 -2.834 -7.757 -7.479 1.00 0.00 C ATOM 79 O ASP A 6 -2.728 -8.983 -7.465 1.00 0.00 O ATOM 80 CB ASP A 6 -0.920 -6.558 -6.466 1.00 0.00 C ATOM 81 CG ASP A 6 -0.418 -7.778 -5.691 1.00 0.00 C ATOM 82 OD1 ASP A 6 -0.034 -8.797 -6.284 1.00 0.00 O ATOM 83 OD2 ASP A 6 -0.431 -7.651 -4.407 1.00 0.00 O ATOM 0 H ASP A 6 -2.137 -4.845 -7.840 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.925 -7.385 -8.453 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.073 -5.902 -6.670 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.609 -6.001 -5.831 1.00 0.00 H new ATOM 89 N GLN A 7 -3.959 -7.099 -7.240 1.00 0.00 N ATOM 90 CA GLN A 7 -5.190 -7.808 -6.933 1.00 0.00 C ATOM 91 C GLN A 7 -5.773 -8.434 -8.202 1.00 0.00 C ATOM 92 O GLN A 7 -6.543 -9.390 -8.128 1.00 0.00 O ATOM 93 CB GLN A 7 -6.205 -6.879 -6.264 1.00 0.00 C ATOM 94 CG GLN A 7 -6.182 -7.046 -4.743 1.00 0.00 C ATOM 95 CD GLN A 7 -7.266 -6.193 -4.081 1.00 0.00 C ATOM 96 OE1 GLN A 7 -8.176 -5.693 -4.721 1.00 0.00 O ATOM 97 NE2 GLN A 7 -7.118 -6.056 -2.766 1.00 0.00 N ATOM 0 H GLN A 7 -4.044 -6.083 -7.253 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.960 -8.608 -6.229 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.982 -5.844 -6.523 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.204 -7.094 -6.642 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.332 -8.095 -4.486 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.203 -6.761 -4.357 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.332 -6.502 -2.292 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.790 -5.505 -2.232 1.00 0.00 H new ATOM 106 N PHE A 8 -5.383 -7.869 -9.335 1.00 0.00 N ATOM 107 CA PHE A 8 -5.858 -8.360 -10.618 1.00 0.00 C ATOM 108 C PHE A 8 -5.056 -9.583 -11.067 1.00 0.00 C ATOM 109 O PHE A 8 -5.622 -10.543 -11.589 1.00 0.00 O ATOM 110 CB PHE A 8 -5.655 -7.232 -11.631 1.00 0.00 C ATOM 111 CG PHE A 8 -6.922 -6.430 -11.932 1.00 0.00 C ATOM 112 CD1 PHE A 8 -7.393 -5.536 -11.021 1.00 0.00 C ATOM 113 CD2 PHE A 8 -7.578 -6.611 -13.109 1.00 0.00 C ATOM 114 CE1 PHE A 8 -8.570 -4.791 -11.300 1.00 0.00 C ATOM 115 CE2 PHE A 8 -8.755 -5.866 -13.388 1.00 0.00 C ATOM 116 CZ PHE A 8 -9.226 -4.972 -12.478 1.00 0.00 C ATOM 0 H PHE A 8 -4.744 -7.076 -9.392 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.905 -8.654 -10.540 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.889 -6.554 -11.255 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.277 -7.657 -12.561 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.872 -5.393 -10.086 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.204 -7.321 -13.832 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.944 -4.081 -10.577 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.276 -6.010 -14.323 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.121 -4.406 -12.690 1.00 0.00 H new ATOM 126 N VAL A 9 -3.752 -9.510 -10.847 1.00 0.00 N ATOM 127 CA VAL A 9 -2.867 -10.600 -11.221 1.00 0.00 C ATOM 128 C VAL A 9 -2.936 -11.696 -10.155 1.00 0.00 C ATOM 129 O VAL A 9 -2.667 -12.862 -10.440 1.00 0.00 O ATOM 130 CB VAL A 9 -1.449 -10.070 -11.444 1.00 0.00 C ATOM 131 CG1 VAL A 9 -1.385 -9.182 -12.688 1.00 0.00 C ATOM 132 CG2 VAL A 9 -0.943 -9.323 -10.209 1.00 0.00 C ATOM 0 H VAL A 9 -3.286 -8.712 -10.414 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.185 -11.044 -12.164 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.793 -10.925 -11.610 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.366 -8.819 -12.824 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.684 -9.759 -13.563 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.059 -8.334 -12.565 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.067 -8.957 -10.394 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.602 -8.481 -9.998 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.933 -9.999 -9.354 1.00 0.00 H new ATOM 142 N GLY A 10 -3.296 -11.282 -8.949 1.00 0.00 N ATOM 143 CA GLY A 10 -3.404 -12.213 -7.840 1.00 0.00 C ATOM 144 C GLY A 10 -4.362 -13.358 -8.175 1.00 0.00 C ATOM 145 O GLY A 10 -4.063 -14.521 -7.909 1.00 0.00 O ATOM 0 H GLY A 10 -3.517 -10.314 -8.716 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.420 -12.616 -7.602 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.756 -11.687 -6.953 1.00 0.00 H new ATOM 149 N LEU A 11 -5.495 -12.988 -8.755 1.00 0.00 N ATOM 150 CA LEU A 11 -6.499 -13.969 -9.129 1.00 0.00 C ATOM 151 C LEU A 11 -6.094 -14.628 -10.449 1.00 0.00 C ATOM 152 O LEU A 11 -6.142 -15.850 -10.577 1.00 0.00 O ATOM 153 CB LEU A 11 -7.888 -13.328 -9.163 1.00 0.00 C ATOM 154 CG LEU A 11 -8.086 -12.210 -10.189 1.00 0.00 C ATOM 155 CD1 LEU A 11 -8.235 -12.781 -11.600 1.00 0.00 C ATOM 156 CD2 LEU A 11 -9.268 -11.317 -9.805 1.00 0.00 C ATOM 0 H LEU A 11 -5.739 -12.022 -8.975 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.556 -14.760 -8.381 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.622 -14.109 -9.360 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.106 -12.928 -8.173 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.194 -11.583 -10.188 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.374 -11.966 -12.310 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.337 -13.341 -11.863 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.099 -13.444 -11.635 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.387 -10.531 -10.550 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.177 -11.916 -9.761 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.082 -10.867 -8.830 1.00 0.00 H new ATOM 168 N MET A 12 -5.705 -13.789 -11.398 1.00 0.00 N ATOM 169 CA MET A 12 -5.292 -14.274 -12.704 1.00 0.00 C ATOM 170 C MET A 12 -4.061 -15.176 -12.589 1.00 0.00 C ATOM 171 O MET A 12 -3.408 -15.472 -13.588 1.00 0.00 O ATOM 172 CB MET A 12 -4.971 -13.086 -13.613 1.00 0.00 C ATOM 173 CG MET A 12 -4.978 -13.505 -15.084 1.00 0.00 C ATOM 174 SD MET A 12 -5.941 -12.348 -16.044 1.00 0.00 S ATOM 175 CE MET A 12 -7.557 -12.634 -15.342 1.00 0.00 C ATOM 0 H MET A 12 -5.667 -12.776 -11.288 1.00 0.00 H new ATOM 0 HA MET A 12 -6.109 -14.857 -13.129 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.702 -12.293 -13.453 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.995 -12.677 -13.352 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.957 -13.545 -15.464 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.394 -14.508 -15.183 1.00 0.00 H new ATOM 0 HE1 MET A 12 -8.313 -12.551 -16.123 1.00 0.00 H new ATOM 0 HE2 MET A 12 -7.593 -13.633 -14.907 1.00 0.00 H new ATOM 0 HE3 MET A 12 -7.753 -11.893 -14.567 1.00 0.00 H new TER 185 MET A 12