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+ -168:sc= -0.143 (180deg=-0.448) 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= -0.0336 K(o=-0.034,f=-1.2) USER MOD Single : A 12 MET CE :methyl -162:sc= -2.78! (180deg=-3.55!) 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 1.578 -1.143 -2.133 1.00 0.00 C ATOM 4 O ASP A 1 1.842 -1.161 -3.334 1.00 0.00 O ATOM 5 CB ASP A 1 3.567 -0.212 -0.991 1.00 0.00 C ATOM 6 CG ASP A 1 4.469 0.940 -1.436 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.433 2.038 -0.863 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.245 0.671 -2.431 1.00 0.00 O ATOM 0 H1 ASP A 1 1.510 0.884 0.516 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.308 -0.075 -0.206 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.621 -0.809 0.583 1.00 0.00 H new ATOM 0 HA ASP A 1 1.923 0.966 -1.728 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.718 -0.381 0.075 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.882 -1.120 -1.505 1.00 0.00 H new ATOM 14 N VAL A 2 0.868 -2.071 -1.507 1.00 0.00 N ATOM 15 CA VAL A 2 0.333 -3.215 -2.226 1.00 0.00 C ATOM 16 C VAL A 2 -1.146 -2.975 -2.531 1.00 0.00 C ATOM 17 O VAL A 2 -1.983 -3.003 -1.629 1.00 0.00 O ATOM 18 CB VAL A 2 0.578 -4.496 -1.425 1.00 0.00 C ATOM 19 CG1 VAL A 2 2.047 -4.917 -1.499 1.00 0.00 C ATOM 20 CG2 VAL A 2 0.128 -4.329 0.027 1.00 0.00 C ATOM 0 H VAL A 2 0.651 -2.054 -0.510 1.00 0.00 H new ATOM 0 HA VAL A 2 0.845 -3.340 -3.180 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.020 -5.290 -1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.193 -5.830 -0.921 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.322 -5.097 -2.538 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.674 -4.124 -1.090 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.313 -5.253 0.574 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.687 -3.515 0.490 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.937 -4.099 0.054 1.00 0.00 H new ATOM 30 N PRO A 3 -1.432 -2.736 -3.839 1.00 0.00 N ATOM 31 CA PRO A 3 -2.796 -2.491 -4.275 1.00 0.00 C ATOM 32 C PRO A 3 -3.606 -3.789 -4.298 1.00 0.00 C ATOM 33 O PRO A 3 -3.040 -4.879 -4.245 1.00 0.00 O ATOM 34 CB PRO A 3 -2.662 -1.849 -5.646 1.00 0.00 C ATOM 35 CG PRO A 3 -1.259 -2.182 -6.126 1.00 0.00 C ATOM 36 CD PRO A 3 -0.467 -2.695 -4.934 1.00 0.00 C ATOM 0 HA PRO A 3 -3.343 -1.837 -3.596 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.413 -2.237 -6.334 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.810 -0.771 -5.589 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.294 -2.935 -6.914 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.781 -1.299 -6.550 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.049 -3.682 -5.131 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.369 -2.036 -4.701 1.00 0.00 H new ATOM 44 N LYS A 4 -4.919 -3.628 -4.379 1.00 0.00 N ATOM 45 CA LYS A 4 -5.812 -4.773 -4.408 1.00 0.00 C ATOM 46 C LYS A 4 -5.623 -5.528 -5.725 1.00 0.00 C ATOM 47 O LYS A 4 -5.976 -6.702 -5.829 1.00 0.00 O ATOM 48 CB LYS A 4 -7.256 -4.334 -4.154 1.00 0.00 C ATOM 49 CG LYS A 4 -7.746 -3.395 -5.258 1.00 0.00 C ATOM 50 CD LYS A 4 -8.332 -4.185 -6.430 1.00 0.00 C ATOM 51 CE LYS A 4 -9.817 -3.870 -6.615 1.00 0.00 C ATOM 52 NZ LYS A 4 -10.022 -3.018 -7.808 1.00 0.00 N ATOM 0 H LYS A 4 -5.385 -2.722 -4.425 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.568 -5.466 -3.603 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.903 -5.210 -4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.323 -3.832 -3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.501 -2.719 -4.857 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.919 -2.777 -5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.789 -3.944 -7.344 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.202 -5.253 -6.255 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.381 -4.797 -6.722 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.200 -3.364 -5.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.036 -2.814 -7.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.500 -2.126 -7.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.675 -3.515 -8.653 1.00 0.00 H new ATOM 65 N SER A 5 -5.066 -4.824 -6.700 1.00 0.00 N ATOM 66 CA SER A 5 -4.826 -5.413 -8.006 1.00 0.00 C ATOM 67 C SER A 5 -3.686 -6.430 -7.920 1.00 0.00 C ATOM 68 O SER A 5 -3.688 -7.431 -8.635 1.00 0.00 O ATOM 69 CB SER A 5 -4.500 -4.337 -9.044 1.00 0.00 C ATOM 70 OG SER A 5 -3.241 -3.719 -8.795 1.00 0.00 O ATOM 0 H SER A 5 -4.774 -3.851 -6.611 1.00 0.00 H new ATOM 0 HA SER A 5 -5.736 -5.922 -8.324 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.495 -4.783 -10.039 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.283 -3.579 -9.039 1.00 0.00 H new ATOM 0 HG SER A 5 -3.069 -3.040 -9.480 1.00 0.00 H new ATOM 76 N ASP A 6 -2.740 -6.138 -7.040 1.00 0.00 N ATOM 77 CA ASP A 6 -1.596 -7.014 -6.852 1.00 0.00 C ATOM 78 C ASP A 6 -2.089 -8.430 -6.546 1.00 0.00 C ATOM 79 O ASP A 6 -1.558 -9.404 -7.076 1.00 0.00 O ATOM 80 CB ASP A 6 -0.734 -6.550 -5.677 1.00 0.00 C ATOM 81 CG ASP A 6 0.512 -7.398 -5.415 1.00 0.00 C ATOM 82 OD1 ASP A 6 0.646 -8.025 -4.353 1.00 0.00 O ATOM 83 OD2 ASP A 6 1.381 -7.400 -6.368 1.00 0.00 O ATOM 0 H ASP A 6 -2.742 -5.307 -6.449 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.002 -6.993 -7.765 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.423 -5.521 -5.858 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.347 -6.544 -4.776 1.00 0.00 H new ATOM 89 N GLN A 7 -3.100 -8.498 -5.691 1.00 0.00 N ATOM 90 CA GLN A 7 -3.669 -9.779 -5.307 1.00 0.00 C ATOM 91 C GLN A 7 -4.429 -10.396 -6.483 1.00 0.00 C ATOM 92 O GLN A 7 -4.613 -11.611 -6.539 1.00 0.00 O ATOM 93 CB GLN A 7 -4.578 -9.630 -4.085 1.00 0.00 C ATOM 94 CG GLN A 7 -3.781 -9.785 -2.788 1.00 0.00 C ATOM 95 CD GLN A 7 -4.476 -9.068 -1.629 1.00 0.00 C ATOM 96 OE1 GLN A 7 -5.608 -8.623 -1.729 1.00 0.00 O ATOM 97 NE2 GLN A 7 -3.739 -8.982 -0.525 1.00 0.00 N ATOM 0 H GLN A 7 -3.539 -7.688 -5.254 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.854 -10.450 -5.034 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.062 -8.654 -4.104 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.369 -10.379 -4.122 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.668 -10.843 -2.551 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.778 -9.379 -2.922 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.798 -9.376 -0.508 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.115 -8.522 0.304 1.00 0.00 H new ATOM 106 N PHE A 8 -4.851 -9.530 -7.394 1.00 0.00 N ATOM 107 CA PHE A 8 -5.587 -9.975 -8.565 1.00 0.00 C ATOM 108 C PHE A 8 -4.637 -10.498 -9.644 1.00 0.00 C ATOM 109 O PHE A 8 -4.918 -11.509 -10.286 1.00 0.00 O ATOM 110 CB PHE A 8 -6.338 -8.759 -9.110 1.00 0.00 C ATOM 111 CG PHE A 8 -7.813 -8.707 -8.708 1.00 0.00 C ATOM 112 CD1 PHE A 8 -8.671 -9.669 -9.141 1.00 0.00 C ATOM 113 CD2 PHE A 8 -8.268 -7.698 -7.917 1.00 0.00 C ATOM 114 CE1 PHE A 8 -10.040 -9.621 -8.768 1.00 0.00 C ATOM 115 CE2 PHE A 8 -9.637 -7.650 -7.544 1.00 0.00 C ATOM 116 CZ PHE A 8 -10.494 -8.612 -7.977 1.00 0.00 C ATOM 0 H PHE A 8 -4.697 -8.523 -7.344 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.265 -10.784 -8.293 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.844 -7.853 -8.759 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.268 -8.759 -10.198 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.311 -10.470 -9.769 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.588 -6.933 -7.573 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.721 -10.386 -9.112 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.998 -6.849 -6.916 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.535 -8.575 -7.693 1.00 0.00 H new ATOM 126 N VAL A 9 -3.531 -9.787 -9.809 1.00 0.00 N ATOM 127 CA VAL A 9 -2.538 -10.167 -10.799 1.00 0.00 C ATOM 128 C VAL A 9 -1.669 -11.293 -10.237 1.00 0.00 C ATOM 129 O VAL A 9 -1.096 -12.076 -10.993 1.00 0.00 O ATOM 130 CB VAL A 9 -1.727 -8.941 -11.224 1.00 0.00 C ATOM 131 CG1 VAL A 9 -2.593 -7.958 -12.016 1.00 0.00 C ATOM 132 CG2 VAL A 9 -1.091 -8.258 -10.012 1.00 0.00 C ATOM 0 H VAL A 9 -3.301 -8.950 -9.274 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.022 -10.548 -11.698 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.923 -9.281 -11.877 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.992 -7.096 -12.306 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.977 -8.450 -12.910 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.427 -7.628 -11.397 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.520 -7.390 -10.342 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.873 -7.938 -9.323 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.426 -8.959 -9.507 1.00 0.00 H new ATOM 142 N GLY A 10 -1.598 -11.339 -8.915 1.00 0.00 N ATOM 143 CA GLY A 10 -0.808 -12.357 -8.243 1.00 0.00 C ATOM 144 C GLY A 10 -1.327 -13.758 -8.570 1.00 0.00 C ATOM 145 O GLY A 10 -0.547 -14.653 -8.893 1.00 0.00 O ATOM 0 H GLY A 10 -2.074 -10.688 -8.291 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.235 -12.272 -8.546 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.841 -12.195 -7.166 1.00 0.00 H new ATOM 149 N LEU A 11 -2.640 -13.905 -8.476 1.00 0.00 N ATOM 150 CA LEU A 11 -3.272 -15.183 -8.758 1.00 0.00 C ATOM 151 C LEU A 11 -3.407 -15.358 -10.272 1.00 0.00 C ATOM 152 O LEU A 11 -3.080 -16.414 -10.810 1.00 0.00 O ATOM 153 CB LEU A 11 -4.598 -15.302 -8.004 1.00 0.00 C ATOM 154 CG LEU A 11 -5.677 -14.285 -8.380 1.00 0.00 C ATOM 155 CD1 LEU A 11 -6.322 -14.639 -9.721 1.00 0.00 C ATOM 156 CD2 LEU A 11 -6.715 -14.148 -7.264 1.00 0.00 C ATOM 0 H LEU A 11 -3.284 -13.160 -8.209 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.651 -16.003 -8.397 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.997 -16.303 -8.167 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.396 -15.210 -6.937 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.201 -13.312 -8.499 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.085 -13.900 -9.964 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.561 -14.644 -10.501 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.780 -15.626 -9.655 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.470 -13.419 -7.557 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.191 -15.113 -7.089 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.224 -13.814 -6.350 1.00 0.00 H new ATOM 168 N MET A 12 -3.890 -14.306 -10.916 1.00 0.00 N ATOM 169 CA MET A 12 -4.075 -14.330 -12.357 1.00 0.00 C ATOM 170 C MET A 12 -2.728 -14.365 -13.082 1.00 0.00 C ATOM 171 O MET A 12 -2.296 -15.418 -13.547 1.00 0.00 O ATOM 172 CB MET A 12 -4.858 -13.090 -12.793 1.00 0.00 C ATOM 173 CG MET A 12 -5.588 -13.339 -14.114 1.00 0.00 C ATOM 174 SD MET A 12 -7.276 -13.824 -13.797 1.00 0.00 S ATOM 175 CE MET A 12 -7.012 -15.472 -13.164 1.00 0.00 C ATOM 0 H MET A 12 -4.159 -13.431 -10.466 1.00 0.00 H new ATOM 0 HA MET A 12 -4.630 -15.231 -12.618 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.578 -12.820 -12.021 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.177 -12.246 -12.903 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.569 -12.437 -14.725 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.077 -14.118 -14.680 1.00 0.00 H new ATOM 0 HE1 MET A 12 -7.944 -16.035 -13.215 1.00 0.00 H new ATOM 0 HE2 MET A 12 -6.252 -15.974 -13.762 1.00 0.00 H new ATOM 0 HE3 MET A 12 -6.679 -15.415 -12.128 1.00 0.00 H new TER 185 MET A 12