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+ -113:sc= 0.164 (180deg=0) 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=-0.67) USER MOD Single : A 12 MET CE :methyl 167:sc= -0.241 (180deg=-0.494) 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 1.337 -0.856 -2.278 1.00 0.00 C ATOM 4 O ASP A 1 0.370 -1.540 -1.946 1.00 0.00 O ATOM 5 CB ASP A 1 3.470 -0.593 -1.049 1.00 0.00 C ATOM 6 CG ASP A 1 4.552 0.416 -0.661 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.216 1.006 -1.527 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.706 0.590 0.608 1.00 0.00 O ATOM 0 H1 ASP A 1 0.952 0.954 0.181 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.535 -0.673 -0.069 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.951 -0.281 0.781 1.00 0.00 H new ATOM 0 HA ASP A 1 2.164 1.032 -1.583 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.417 -1.361 -0.277 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.771 -1.089 -1.972 1.00 0.00 H new ATOM 14 N VAL A 2 1.823 -0.790 -3.509 1.00 0.00 N ATOM 15 CA VAL A 2 1.223 -1.551 -4.592 1.00 0.00 C ATOM 16 C VAL A 2 1.287 -3.043 -4.257 1.00 0.00 C ATOM 17 O VAL A 2 2.366 -3.633 -4.240 1.00 0.00 O ATOM 18 CB VAL A 2 1.907 -1.205 -5.916 1.00 0.00 C ATOM 19 CG1 VAL A 2 1.696 0.267 -6.274 1.00 0.00 C ATOM 20 CG2 VAL A 2 3.397 -1.550 -5.869 1.00 0.00 C ATOM 0 H VAL A 2 2.625 -0.221 -3.780 1.00 0.00 H new ATOM 0 HA VAL A 2 0.171 -1.289 -4.707 1.00 0.00 H new ATOM 0 HB VAL A 2 1.448 -1.809 -6.699 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.192 0.486 -7.219 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.629 0.469 -6.369 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.116 0.896 -5.489 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.860 -1.294 -6.822 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.876 -0.985 -5.070 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.518 -2.617 -5.682 1.00 0.00 H new ATOM 30 N PRO A 3 0.087 -3.625 -3.993 1.00 0.00 N ATOM 31 CA PRO A 3 -0.003 -5.036 -3.660 1.00 0.00 C ATOM 32 C PRO A 3 0.184 -5.906 -4.904 1.00 0.00 C ATOM 33 O PRO A 3 -0.019 -5.444 -6.026 1.00 0.00 O ATOM 34 CB PRO A 3 -1.372 -5.202 -3.019 1.00 0.00 C ATOM 35 CG PRO A 3 -2.178 -3.983 -3.436 1.00 0.00 C ATOM 36 CD PRO A 3 -1.211 -2.957 -4.005 1.00 0.00 C ATOM 0 HA PRO A 3 0.784 -5.358 -2.978 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.852 -6.121 -3.355 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.290 -5.264 -1.934 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -2.926 -4.256 -4.180 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.714 -3.570 -2.582 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -1.495 -2.662 -5.015 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.195 -2.050 -3.401 1.00 0.00 H new ATOM 44 N LYS A 4 0.568 -7.151 -4.664 1.00 0.00 N ATOM 45 CA LYS A 4 0.785 -8.091 -5.752 1.00 0.00 C ATOM 46 C LYS A 4 -0.564 -8.640 -6.222 1.00 0.00 C ATOM 47 O LYS A 4 -0.690 -9.097 -7.357 1.00 0.00 O ATOM 48 CB LYS A 4 1.778 -9.176 -5.332 1.00 0.00 C ATOM 49 CG LYS A 4 3.168 -8.584 -5.093 1.00 0.00 C ATOM 50 CD LYS A 4 3.813 -9.187 -3.843 1.00 0.00 C ATOM 51 CE LYS A 4 5.147 -9.854 -4.181 1.00 0.00 C ATOM 52 NZ LYS A 4 5.558 -10.772 -3.096 1.00 0.00 N ATOM 0 H LYS A 4 0.735 -7.531 -3.732 1.00 0.00 H new ATOM 0 HA LYS A 4 1.240 -7.588 -6.605 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.426 -9.664 -4.423 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.833 -9.942 -6.105 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.801 -8.772 -5.960 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.092 -7.502 -4.982 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.971 -8.407 -3.099 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.139 -9.919 -3.399 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.058 -10.405 -5.117 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.913 -9.093 -4.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.466 -11.216 -3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.663 -10.237 -2.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.835 -11.509 -2.972 1.00 0.00 H new ATOM 65 N SER A 5 -1.538 -8.576 -5.326 1.00 0.00 N ATOM 66 CA SER A 5 -2.872 -9.061 -5.635 1.00 0.00 C ATOM 67 C SER A 5 -3.555 -8.116 -6.626 1.00 0.00 C ATOM 68 O SER A 5 -4.555 -8.478 -7.245 1.00 0.00 O ATOM 69 CB SER A 5 -3.715 -9.200 -4.366 1.00 0.00 C ATOM 70 OG SER A 5 -3.873 -10.561 -3.976 1.00 0.00 O ATOM 0 H SER A 5 -1.430 -8.195 -4.386 1.00 0.00 H new ATOM 0 HA SER A 5 -2.781 -10.048 -6.088 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.245 -8.643 -3.556 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.696 -8.754 -4.532 1.00 0.00 H new ATOM 0 HG SER A 5 -4.416 -10.607 -3.161 1.00 0.00 H new ATOM 76 N ASP A 6 -2.989 -6.924 -6.745 1.00 0.00 N ATOM 77 CA ASP A 6 -3.531 -5.925 -7.650 1.00 0.00 C ATOM 78 C ASP A 6 -3.073 -6.234 -9.077 1.00 0.00 C ATOM 79 O ASP A 6 -3.816 -6.015 -10.032 1.00 0.00 O ATOM 80 CB ASP A 6 -3.034 -4.525 -7.286 1.00 0.00 C ATOM 81 CG ASP A 6 -3.542 -3.402 -8.193 1.00 0.00 C ATOM 82 OD1 ASP A 6 -4.729 -3.358 -8.550 1.00 0.00 O ATOM 83 OD2 ASP A 6 -2.651 -2.536 -8.539 1.00 0.00 O ATOM 0 H ASP A 6 -2.160 -6.628 -6.230 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.618 -5.953 -7.572 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.331 -4.306 -6.260 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.944 -4.525 -7.309 1.00 0.00 H new ATOM 89 N GLN A 7 -1.852 -6.738 -9.176 1.00 0.00 N ATOM 90 CA GLN A 7 -1.286 -7.078 -10.470 1.00 0.00 C ATOM 91 C GLN A 7 -1.983 -8.313 -11.046 1.00 0.00 C ATOM 92 O GLN A 7 -1.902 -8.572 -12.246 1.00 0.00 O ATOM 93 CB GLN A 7 0.224 -7.300 -10.367 1.00 0.00 C ATOM 94 CG GLN A 7 0.981 -6.371 -11.319 1.00 0.00 C ATOM 95 CD GLN A 7 2.493 -6.561 -11.184 1.00 0.00 C ATOM 96 OE1 GLN A 7 3.008 -6.927 -10.140 1.00 0.00 O ATOM 97 NE2 GLN A 7 3.173 -6.293 -12.295 1.00 0.00 N ATOM 0 H GLN A 7 -1.239 -6.919 -8.381 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.452 -6.241 -11.148 1.00 0.00 H new ATOM 0 HB2 GLN A 7 0.552 -7.123 -9.343 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.459 -8.338 -10.602 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.676 -6.571 -12.346 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.721 -5.334 -11.105 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.679 -5.991 -13.135 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.188 -6.390 -12.307 1.00 0.00 H new ATOM 106 N PHE A 8 -2.652 -9.040 -10.164 1.00 0.00 N ATOM 107 CA PHE A 8 -3.363 -10.241 -10.570 1.00 0.00 C ATOM 108 C PHE A 8 -4.728 -9.894 -11.168 1.00 0.00 C ATOM 109 O PHE A 8 -5.142 -10.486 -12.163 1.00 0.00 O ATOM 110 CB PHE A 8 -3.572 -11.084 -9.310 1.00 0.00 C ATOM 111 CG PHE A 8 -2.566 -12.227 -9.153 1.00 0.00 C ATOM 112 CD1 PHE A 8 -2.640 -13.314 -9.966 1.00 0.00 C ATOM 113 CD2 PHE A 8 -1.599 -12.154 -8.200 1.00 0.00 C ATOM 114 CE1 PHE A 8 -1.707 -14.375 -9.820 1.00 0.00 C ATOM 115 CE2 PHE A 8 -0.666 -13.215 -8.053 1.00 0.00 C ATOM 116 CZ PHE A 8 -0.739 -14.302 -8.867 1.00 0.00 C ATOM 0 H PHE A 8 -2.717 -8.821 -9.170 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.789 -10.775 -11.327 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.509 -10.435 -8.436 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.579 -11.500 -9.326 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.408 -13.371 -10.723 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.540 -11.290 -7.555 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.766 -15.239 -10.465 1.00 0.00 H new ATOM 0 HE2 PHE A 8 0.101 -13.158 -7.295 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.028 -15.108 -8.757 1.00 0.00 H new ATOM 126 N VAL A 9 -5.388 -8.934 -10.537 1.00 0.00 N ATOM 127 CA VAL A 9 -6.697 -8.501 -10.995 1.00 0.00 C ATOM 128 C VAL A 9 -6.528 -7.541 -12.174 1.00 0.00 C ATOM 129 O VAL A 9 -7.428 -7.404 -13.002 1.00 0.00 O ATOM 130 CB VAL A 9 -7.482 -7.889 -9.833 1.00 0.00 C ATOM 131 CG1 VAL A 9 -7.858 -8.956 -8.803 1.00 0.00 C ATOM 132 CG2 VAL A 9 -6.697 -6.749 -9.181 1.00 0.00 C ATOM 0 H VAL A 9 -5.041 -8.444 -9.713 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.278 -9.352 -11.350 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.405 -7.472 -10.235 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.415 -8.494 -7.988 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.475 -9.719 -9.278 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.952 -9.416 -8.408 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.277 -6.332 -8.358 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.750 -7.131 -8.800 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.504 -5.971 -9.920 1.00 0.00 H new ATOM 142 N GLY A 10 -5.369 -6.900 -12.212 1.00 0.00 N ATOM 143 CA GLY A 10 -5.071 -5.956 -13.276 1.00 0.00 C ATOM 144 C GLY A 10 -5.418 -6.544 -14.645 1.00 0.00 C ATOM 145 O GLY A 10 -6.135 -5.923 -15.427 1.00 0.00 O ATOM 0 H GLY A 10 -4.625 -7.016 -11.523 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.634 -5.036 -13.118 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.014 -5.692 -13.247 1.00 0.00 H new ATOM 149 N LEU A 11 -4.893 -7.736 -14.892 1.00 0.00 N ATOM 150 CA LEU A 11 -5.140 -8.415 -16.152 1.00 0.00 C ATOM 151 C LEU A 11 -6.516 -9.082 -16.107 1.00 0.00 C ATOM 152 O LEU A 11 -7.300 -8.959 -17.046 1.00 0.00 O ATOM 153 CB LEU A 11 -3.998 -9.382 -16.472 1.00 0.00 C ATOM 154 CG LEU A 11 -3.797 -10.533 -15.484 1.00 0.00 C ATOM 155 CD1 LEU A 11 -4.865 -11.612 -15.676 1.00 0.00 C ATOM 156 CD2 LEU A 11 -2.381 -11.103 -15.586 1.00 0.00 C ATOM 0 H LEU A 11 -4.298 -8.248 -14.241 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.160 -7.698 -16.973 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.173 -9.805 -17.461 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.071 -8.812 -16.529 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.913 -10.141 -14.474 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.700 -12.419 -14.962 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.852 -11.180 -15.513 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.805 -12.007 -16.690 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.265 -11.919 -14.873 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.211 -11.476 -16.596 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.657 -10.320 -15.362 1.00 0.00 H new ATOM 168 N MET A 12 -6.766 -9.774 -15.005 1.00 0.00 N ATOM 169 CA MET A 12 -8.034 -10.461 -14.825 1.00 0.00 C ATOM 170 C MET A 12 -9.199 -9.469 -14.823 1.00 0.00 C ATOM 171 O MET A 12 -10.280 -9.775 -15.325 1.00 0.00 O ATOM 172 CB MET A 12 -8.015 -11.229 -13.502 1.00 0.00 C ATOM 173 CG MET A 12 -8.702 -12.589 -13.648 1.00 0.00 C ATOM 174 SD MET A 12 -7.658 -13.703 -14.572 1.00 0.00 S ATOM 175 CE MET A 12 -6.443 -14.096 -13.325 1.00 0.00 C ATOM 0 H MET A 12 -6.113 -9.874 -14.228 1.00 0.00 H new ATOM 0 HA MET A 12 -8.172 -11.153 -15.655 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.985 -11.371 -13.174 1.00 0.00 H new ATOM 0 HB3 MET A 12 -8.517 -10.645 -12.731 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.913 -13.007 -12.664 1.00 0.00 H new ATOM 0 HG3 MET A 12 -9.659 -12.470 -14.155 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.850 -14.950 -13.651 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.789 -13.238 -13.171 1.00 0.00 H new ATOM 0 HE3 MET A 12 -6.947 -14.340 -12.390 1.00 0.00 H new TER 185 MET A 12