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+ -169:sc= -0.196 (180deg=-0.436) 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= 0.0196 X(o=0.02,f=0) USER MOD Single : A 12 MET CE :methyl 167:sc= -2.17 (180deg=-2.8!) 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 1.329 -0.844 -2.282 1.00 0.00 C ATOM 4 O ASP A 1 1.593 -0.738 -3.479 1.00 0.00 O ATOM 5 CB ASP A 1 3.464 -0.607 -1.052 1.00 0.00 C ATOM 6 CG ASP A 1 4.602 0.409 -0.928 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.217 0.805 -1.930 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.852 0.803 0.275 1.00 0.00 O ATOM 0 H1 ASP A 1 1.722 0.714 0.643 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.328 0.224 -0.194 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.389 -0.939 0.443 1.00 0.00 H new ATOM 0 HA ASP A 1 2.173 1.033 -1.578 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.452 -1.227 -0.156 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.676 -1.266 -1.894 1.00 0.00 H new ATOM 14 N VAL A 2 0.414 -1.663 -1.785 1.00 0.00 N ATOM 15 CA VAL A 2 -0.369 -2.525 -2.654 1.00 0.00 C ATOM 16 C VAL A 2 -1.156 -1.665 -3.645 1.00 0.00 C ATOM 17 O VAL A 2 -2.086 -0.959 -3.257 1.00 0.00 O ATOM 18 CB VAL A 2 -1.264 -3.440 -1.815 1.00 0.00 C ATOM 19 CG1 VAL A 2 -0.431 -4.471 -1.051 1.00 0.00 C ATOM 20 CG2 VAL A 2 -2.138 -2.625 -0.859 1.00 0.00 C ATOM 0 H VAL A 2 0.197 -1.748 -0.792 1.00 0.00 H new ATOM 0 HA VAL A 2 0.285 -3.175 -3.236 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.923 -3.979 -2.495 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.091 -5.108 -0.463 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.129 -5.083 -1.758 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.264 -3.957 -0.387 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.764 -3.299 -0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.502 -2.047 -0.188 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.771 -1.948 -1.432 1.00 0.00 H new ATOM 30 N PRO A 3 -0.743 -1.754 -4.937 1.00 0.00 N ATOM 31 CA PRO A 3 -1.399 -0.992 -5.987 1.00 0.00 C ATOM 32 C PRO A 3 -2.756 -1.603 -6.342 1.00 0.00 C ATOM 33 O PRO A 3 -2.931 -2.818 -6.270 1.00 0.00 O ATOM 34 CB PRO A 3 -0.420 -1.002 -7.150 1.00 0.00 C ATOM 35 CG PRO A 3 0.537 -2.151 -6.880 1.00 0.00 C ATOM 36 CD PRO A 3 0.355 -2.579 -5.433 1.00 0.00 C ATOM 0 HA PRO A 3 -1.628 0.030 -5.685 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.941 -1.142 -8.097 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.116 -0.055 -7.217 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.333 -2.984 -7.553 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.566 -1.841 -7.060 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.117 -3.640 -5.361 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.265 -2.417 -4.855 1.00 0.00 H new ATOM 44 N LYS A 4 -3.681 -0.732 -6.717 1.00 0.00 N ATOM 45 CA LYS A 4 -5.017 -1.170 -7.083 1.00 0.00 C ATOM 46 C LYS A 4 -4.982 -1.781 -8.486 1.00 0.00 C ATOM 47 O LYS A 4 -5.855 -2.569 -8.845 1.00 0.00 O ATOM 48 CB LYS A 4 -6.017 -0.021 -6.937 1.00 0.00 C ATOM 49 CG LYS A 4 -6.405 0.185 -5.472 1.00 0.00 C ATOM 50 CD LYS A 4 -6.746 1.651 -5.196 1.00 0.00 C ATOM 51 CE LYS A 4 -8.035 1.770 -4.381 1.00 0.00 C ATOM 52 NZ LYS A 4 -8.286 3.181 -4.011 1.00 0.00 N ATOM 0 H LYS A 4 -3.532 0.275 -6.775 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.362 -1.950 -6.404 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.583 0.896 -7.334 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.909 -0.233 -7.527 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.261 -0.444 -5.227 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.584 -0.129 -4.827 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.925 2.124 -4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.857 2.186 -6.139 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.875 1.385 -4.959 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.961 1.160 -3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.165 3.244 -3.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.492 3.537 -3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.378 3.755 -4.873 1.00 0.00 H new ATOM 65 N SER A 5 -3.963 -1.393 -9.240 1.00 0.00 N ATOM 66 CA SER A 5 -3.803 -1.892 -10.595 1.00 0.00 C ATOM 67 C SER A 5 -3.381 -3.362 -10.565 1.00 0.00 C ATOM 68 O SER A 5 -3.525 -4.073 -11.559 1.00 0.00 O ATOM 69 CB SER A 5 -2.779 -1.060 -11.370 1.00 0.00 C ATOM 70 OG SER A 5 -3.220 -0.769 -12.694 1.00 0.00 O ATOM 0 H SER A 5 -3.241 -0.739 -8.938 1.00 0.00 H new ATOM 0 HA SER A 5 -4.762 -1.807 -11.107 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.591 -0.128 -10.837 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.832 -1.599 -11.413 1.00 0.00 H new ATOM 0 HG SER A 5 -2.540 -0.235 -13.155 1.00 0.00 H new ATOM 76 N ASP A 6 -2.867 -3.774 -9.415 1.00 0.00 N ATOM 77 CA ASP A 6 -2.422 -5.146 -9.244 1.00 0.00 C ATOM 78 C ASP A 6 -3.640 -6.054 -9.067 1.00 0.00 C ATOM 79 O ASP A 6 -3.631 -7.204 -9.505 1.00 0.00 O ATOM 80 CB ASP A 6 -1.542 -5.288 -8.000 1.00 0.00 C ATOM 81 CG ASP A 6 -1.038 -6.706 -7.723 1.00 0.00 C ATOM 82 OD1 ASP A 6 -0.769 -7.481 -8.653 1.00 0.00 O ATOM 83 OD2 ASP A 6 -0.923 -7.009 -6.474 1.00 0.00 O ATOM 0 H ASP A 6 -2.749 -3.182 -8.593 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.848 -5.427 -10.127 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.682 -4.627 -8.104 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.106 -4.943 -7.133 1.00 0.00 H new ATOM 89 N GLN A 7 -4.660 -5.505 -8.424 1.00 0.00 N ATOM 90 CA GLN A 7 -5.883 -6.251 -8.184 1.00 0.00 C ATOM 91 C GLN A 7 -6.679 -6.400 -9.482 1.00 0.00 C ATOM 92 O GLN A 7 -7.506 -7.301 -9.608 1.00 0.00 O ATOM 93 CB GLN A 7 -6.728 -5.584 -7.097 1.00 0.00 C ATOM 94 CG GLN A 7 -7.189 -6.606 -6.056 1.00 0.00 C ATOM 95 CD GLN A 7 -8.715 -6.616 -5.935 1.00 0.00 C ATOM 96 OE1 GLN A 7 -9.293 -6.098 -4.995 1.00 0.00 O ATOM 97 NE2 GLN A 7 -9.332 -7.235 -6.938 1.00 0.00 N ATOM 0 H GLN A 7 -4.664 -4.552 -8.062 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.614 -7.246 -7.830 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.148 -4.800 -6.610 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.596 -5.104 -7.549 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.836 -7.599 -6.335 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.745 -6.370 -5.089 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.787 -7.648 -7.695 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.350 -7.297 -6.950 1.00 0.00 H new ATOM 106 N PHE A 8 -6.400 -5.502 -10.416 1.00 0.00 N ATOM 107 CA PHE A 8 -7.079 -5.521 -11.700 1.00 0.00 C ATOM 108 C PHE A 8 -6.447 -6.550 -12.639 1.00 0.00 C ATOM 109 O PHE A 8 -7.154 -7.262 -13.352 1.00 0.00 O ATOM 110 CB PHE A 8 -6.922 -4.127 -12.310 1.00 0.00 C ATOM 111 CG PHE A 8 -8.149 -3.230 -12.137 1.00 0.00 C ATOM 112 CD1 PHE A 8 -8.369 -2.598 -10.953 1.00 0.00 C ATOM 113 CD2 PHE A 8 -9.021 -3.064 -13.168 1.00 0.00 C ATOM 114 CE1 PHE A 8 -9.508 -1.766 -10.793 1.00 0.00 C ATOM 115 CE2 PHE A 8 -10.160 -2.232 -13.008 1.00 0.00 C ATOM 116 CZ PHE A 8 -10.379 -1.600 -11.823 1.00 0.00 C ATOM 0 H PHE A 8 -5.712 -4.756 -10.308 1.00 0.00 H new ATOM 0 HA PHE A 8 -8.127 -5.789 -11.563 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.060 -3.638 -11.856 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.707 -4.229 -13.374 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.677 -2.729 -10.134 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -8.847 -3.565 -14.109 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -9.682 -1.265 -9.852 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -10.852 -2.101 -13.826 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.245 -0.966 -11.701 1.00 0.00 H new ATOM 126 N VAL A 9 -5.124 -6.597 -12.609 1.00 0.00 N ATOM 127 CA VAL A 9 -4.389 -7.527 -13.450 1.00 0.00 C ATOM 128 C VAL A 9 -4.403 -8.913 -12.804 1.00 0.00 C ATOM 129 O VAL A 9 -4.274 -9.924 -13.492 1.00 0.00 O ATOM 130 CB VAL A 9 -2.975 -6.999 -13.702 1.00 0.00 C ATOM 131 CG1 VAL A 9 -3.005 -5.743 -14.575 1.00 0.00 C ATOM 132 CG2 VAL A 9 -2.246 -6.732 -12.383 1.00 0.00 C ATOM 0 H VAL A 9 -4.541 -6.006 -12.016 1.00 0.00 H new ATOM 0 HA VAL A 9 -4.866 -7.619 -14.426 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.422 -7.768 -14.241 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.987 -5.389 -14.738 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.466 -5.978 -15.534 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.583 -4.966 -14.075 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.244 -6.358 -12.591 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.798 -5.990 -11.806 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.176 -7.658 -11.812 1.00 0.00 H new ATOM 142 N GLY A 10 -4.561 -8.916 -11.488 1.00 0.00 N ATOM 143 CA GLY A 10 -4.595 -10.162 -10.741 1.00 0.00 C ATOM 144 C GLY A 10 -5.707 -11.079 -11.255 1.00 0.00 C ATOM 145 O GLY A 10 -5.464 -12.247 -11.555 1.00 0.00 O ATOM 0 H GLY A 10 -4.667 -8.075 -10.920 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.633 -10.668 -10.826 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.752 -9.952 -9.683 1.00 0.00 H new ATOM 149 N LEU A 11 -6.903 -10.515 -11.341 1.00 0.00 N ATOM 150 CA LEU A 11 -8.052 -11.267 -11.814 1.00 0.00 C ATOM 151 C LEU A 11 -8.022 -11.330 -13.342 1.00 0.00 C ATOM 152 O LEU A 11 -8.213 -12.395 -13.928 1.00 0.00 O ATOM 153 CB LEU A 11 -9.347 -10.680 -11.248 1.00 0.00 C ATOM 154 CG LEU A 11 -9.656 -9.234 -11.643 1.00 0.00 C ATOM 155 CD1 LEU A 11 -10.232 -9.164 -13.059 1.00 0.00 C ATOM 156 CD2 LEU A 11 -10.576 -8.570 -10.616 1.00 0.00 C ATOM 0 H LEU A 11 -7.101 -9.546 -11.091 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.010 -12.294 -11.452 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.178 -11.309 -11.568 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.304 -10.738 -10.160 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.721 -8.673 -11.648 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.443 -8.126 -13.315 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.510 -9.573 -13.766 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.154 -9.744 -13.106 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.780 -7.543 -10.920 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.513 -9.124 -10.555 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.091 -8.569 -9.640 1.00 0.00 H new ATOM 168 N MET A 12 -7.780 -10.175 -13.945 1.00 0.00 N ATOM 169 CA MET A 12 -7.724 -10.085 -15.394 1.00 0.00 C ATOM 170 C MET A 12 -6.283 -10.205 -15.896 1.00 0.00 C ATOM 171 O MET A 12 -5.427 -9.399 -15.534 1.00 0.00 O ATOM 172 CB MET A 12 -8.312 -8.746 -15.846 1.00 0.00 C ATOM 173 CG MET A 12 -8.196 -8.581 -17.363 1.00 0.00 C ATOM 174 SD MET A 12 -7.660 -6.924 -17.757 1.00 0.00 S ATOM 175 CE MET A 12 -6.075 -6.908 -16.937 1.00 0.00 C ATOM 0 H MET A 12 -7.621 -9.294 -13.456 1.00 0.00 H new ATOM 0 HA MET A 12 -8.305 -10.907 -15.813 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.359 -8.686 -15.549 1.00 0.00 H new ATOM 0 HB3 MET A 12 -7.791 -7.929 -15.347 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.487 -9.306 -17.763 1.00 0.00 H new ATOM 0 HG3 MET A 12 -9.158 -8.783 -17.834 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.503 -6.041 -17.268 1.00 0.00 H new ATOM 0 HE2 MET A 12 -6.224 -6.854 -15.859 1.00 0.00 H new ATOM 0 HE3 MET A 12 -5.529 -7.819 -17.183 1.00 0.00 H new TER 185 MET A 12