USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 114 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 NoAdj-H: A 33 LYS HZ1 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.779 F(o=-3.3!,f=-0.78) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 29 5.076 2.588 9.077 1.00 0.00 C HETATM 2 O ACE A 29 4.162 1.914 9.544 1.00 0.00 O HETATM 3 CH3 ACE A 29 5.803 3.562 9.930 1.00 0.00 C HETATM 0 H1 ACE A 29 6.860 3.297 9.966 1.00 0.00 H new HETATM 0 H2 ACE A 29 5.694 4.563 9.513 1.00 0.00 H new HETATM 0 H3 ACE A 29 5.390 3.542 10.938 1.00 0.00 H new ATOM 4 N GLU A 30 5.482 2.508 7.785 1.00 0.00 N ATOM 5 CA GLU A 30 5.009 1.605 6.716 1.00 0.00 C ATOM 6 C GLU A 30 3.548 1.579 6.319 1.00 0.00 C ATOM 7 O GLU A 30 3.273 1.312 5.155 1.00 0.00 O ATOM 8 CB GLU A 30 5.503 0.119 6.906 1.00 0.00 C ATOM 9 CG GLU A 30 5.102 -1.025 5.868 1.00 0.00 C ATOM 10 CD GLU A 30 6.344 -1.699 5.279 1.00 0.00 C ATOM 11 OE2 GLU A 30 6.614 -2.865 5.548 1.00 0.00 O ATOM 0 H GLU A 30 6.213 3.130 7.439 1.00 0.00 H new ATOM 0 HA GLU A 30 5.488 2.107 5.875 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.592 0.148 6.943 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.160 -0.207 7.888 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.482 -1.771 6.366 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.502 -0.597 5.065 1.00 0.00 H new ATOM 19 N ALA A 31 2.574 1.829 7.217 1.00 0.00 N ATOM 20 CA ALA A 31 1.163 1.522 7.002 1.00 0.00 C ATOM 21 C ALA A 31 0.558 2.137 5.711 1.00 0.00 C ATOM 22 O ALA A 31 -0.322 1.514 5.119 1.00 0.00 O ATOM 23 CB ALA A 31 0.350 1.831 8.275 1.00 0.00 C ATOM 0 H ALA A 31 2.759 2.257 8.124 1.00 0.00 H new ATOM 0 HA ALA A 31 1.097 0.450 6.814 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.700 1.598 8.101 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.724 1.227 9.101 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.451 2.887 8.524 1.00 0.00 H new ATOM 29 N HIS A 32 1.023 3.344 5.227 1.00 0.00 N ATOM 30 CA HIS A 32 0.917 3.736 3.791 1.00 0.00 C ATOM 31 C HIS A 32 1.886 3.062 2.838 1.00 0.00 C ATOM 32 O HIS A 32 1.324 2.451 1.952 1.00 0.00 O ATOM 33 CB HIS A 32 0.930 5.288 3.548 1.00 0.00 C ATOM 34 CG HIS A 32 0.070 6.069 4.519 1.00 0.00 C ATOM 35 ND1 HIS A 32 -1.300 5.964 4.553 1.00 0.00 N ATOM 36 CD2 HIS A 32 0.422 6.933 5.502 1.00 0.00 C ATOM 37 CE1 HIS A 32 -1.768 6.741 5.526 1.00 0.00 C ATOM 38 NE2 HIS A 32 -0.740 7.337 6.115 1.00 0.00 N ATOM 0 H HIS A 32 1.469 4.048 5.814 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.072 3.349 3.544 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.957 5.648 3.617 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.589 5.490 2.533 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.425 7.245 5.755 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.808 6.865 5.791 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.802 7.990 6.896 1.00 0.00 H new ATOM 47 N LYS A 33 3.264 2.960 2.935 1.00 0.00 N ATOM 48 CA LYS A 33 4.011 2.257 1.801 1.00 0.00 C ATOM 49 C LYS A 33 3.613 0.841 1.583 1.00 0.00 C ATOM 50 O LYS A 33 3.500 0.441 0.424 1.00 0.00 O ATOM 51 CB LYS A 33 5.541 2.399 1.374 1.00 0.00 C ATOM 52 CG LYS A 33 6.795 2.486 2.412 1.00 0.00 C ATOM 53 CD LYS A 33 7.613 1.199 3.039 1.00 0.00 C ATOM 54 CE LYS A 33 6.741 0.327 3.966 1.00 0.00 C ATOM 55 NZ LYS A 33 7.144 -0.984 4.432 1.00 0.00 N ATOM 0 H LYS A 33 3.837 3.314 3.701 1.00 0.00 H new ATOM 0 HA LYS A 33 3.614 3.045 1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.750 1.551 0.722 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.598 3.297 0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.546 3.103 1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.431 3.052 3.269 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.994 0.585 2.223 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.477 1.561 3.596 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.545 0.924 4.857 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.787 0.193 3.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.400 -1.380 5.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.294 -1.612 3.616 1.00 0.00 H new ATOM 69 N ASN A 34 3.386 0.043 2.641 1.00 0.00 N ATOM 70 CA ASN A 34 2.268 -0.914 2.507 1.00 0.00 C ATOM 71 C ASN A 34 0.705 -0.765 2.297 1.00 0.00 C ATOM 72 O ASN A 34 0.418 -1.441 1.300 1.00 0.00 O ATOM 73 CB ASN A 34 2.368 -1.915 3.741 1.00 0.00 C ATOM 74 CG ASN A 34 1.878 -3.358 3.478 1.00 0.00 C ATOM 75 OD1 ASN A 34 0.543 -3.379 3.306 1.00 0.00 O flip ATOM 76 ND2 ASN A 34 2.588 -4.357 3.421 1.00 0.00 N flip ATOM 0 H ASN A 34 3.903 0.032 3.520 1.00 0.00 H new ATOM 0 HA ASN A 34 2.508 -1.076 1.456 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.407 -1.958 4.067 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.792 -1.501 4.568 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.595 -4.276 3.560 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.171 -5.269 3.234 1.00 0.00 H new ATOM 83 N ARG A 35 -0.385 -0.073 2.916 1.00 0.00 N ATOM 84 CA ARG A 35 -1.760 -0.446 2.403 1.00 0.00 C ATOM 85 C ARG A 35 -1.952 -0.090 0.928 1.00 0.00 C ATOM 86 O ARG A 35 -2.652 -0.822 0.233 1.00 0.00 O ATOM 87 CB ARG A 35 -3.123 -0.481 3.225 1.00 0.00 C ATOM 88 CG ARG A 35 -4.193 -1.552 2.407 1.00 0.00 C ATOM 89 CD ARG A 35 -3.837 -2.922 1.513 1.00 0.00 C ATOM 90 NE ARG A 35 -4.823 -3.982 1.910 1.00 0.00 N ATOM 91 CZ ARG A 35 -4.612 -4.987 2.762 1.00 0.00 C ATOM 92 NH1 ARG A 35 -4.043 -4.846 3.956 1.00 0.00 N ATOM 93 NH2 ARG A 35 -5.013 -6.176 2.326 1.00 0.00 N ATOM 0 H ARG A 35 -0.332 0.631 3.652 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.591 -1.493 2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.947 -0.821 4.246 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.556 0.517 3.292 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.887 -1.893 3.175 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.759 -0.915 1.727 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.906 -2.713 0.445 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.817 -3.254 1.707 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.749 -3.929 1.485 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.738 -3.925 4.270 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.912 -5.659 4.558 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.443 -6.263 1.405 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.891 -7.002 2.912 1.00 0.00 H new ATOM 107 N LYS A 36 -1.270 0.956 0.376 1.00 0.00 N ATOM 108 CA LYS A 36 -1.305 1.037 -1.105 1.00 0.00 C ATOM 109 C LYS A 36 -0.878 -0.227 -1.956 1.00 0.00 C ATOM 110 O LYS A 36 -1.626 -0.614 -2.861 1.00 0.00 O ATOM 111 CB LYS A 36 -0.239 2.075 -1.579 1.00 0.00 C ATOM 112 CG LYS A 36 1.019 2.254 -0.699 1.00 0.00 C ATOM 113 CD LYS A 36 2.154 3.058 -1.419 1.00 0.00 C ATOM 114 CE LYS A 36 3.152 2.299 -2.324 1.00 0.00 C ATOM 115 NZ LYS A 36 4.148 3.238 -2.959 1.00 0.00 N ATOM 0 H LYS A 36 -0.746 1.678 0.871 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.362 1.241 -1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.087 1.790 -2.579 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.729 3.045 -1.668 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.743 2.769 0.221 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.400 1.273 -0.414 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.678 3.827 -2.027 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.732 3.572 -0.651 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.681 1.550 -1.735 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.606 1.766 -3.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.802 2.696 -3.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.644 3.938 -3.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.686 3.728 -2.216 1.00 0.00 H new ATOM 129 N LEU A 37 0.316 -0.868 -1.707 1.00 0.00 N ATOM 130 CA LEU A 37 1.246 -0.873 -2.891 1.00 0.00 C ATOM 131 C LEU A 37 0.952 -1.583 -4.276 1.00 0.00 C ATOM 132 O LEU A 37 1.011 -0.885 -5.288 1.00 0.00 O ATOM 133 CB LEU A 37 2.657 -1.693 -2.467 1.00 0.00 C ATOM 134 CG LEU A 37 2.623 -3.167 -1.688 1.00 0.00 C ATOM 135 CD1 LEU A 37 2.832 -2.841 -0.225 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.261 -3.987 -1.746 1.00 0.00 C ATOM 0 H LEU A 37 0.624 -1.319 -0.846 1.00 0.00 H new ATOM 0 HA LEU A 37 1.207 0.200 -3.079 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.225 -1.836 -3.386 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.235 -1.018 -1.837 1.00 0.00 H new ATOM 0 HG LEU A 37 3.368 -3.790 -2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.823 -3.762 0.358 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.792 -2.340 -0.097 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.032 -2.185 0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.377 -4.924 -1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.463 -3.399 -1.292 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.009 -4.201 -2.785 1.00 0.00 H new ATOM 148 N MET A 38 0.600 -2.894 -4.428 1.00 0.00 N ATOM 149 CA MET A 38 -0.176 -3.546 -5.492 1.00 0.00 C ATOM 150 C MET A 38 -1.704 -3.387 -5.434 1.00 0.00 C ATOM 151 O MET A 38 -2.368 -3.040 -6.412 1.00 0.00 O ATOM 152 CB MET A 38 0.198 -5.095 -5.566 1.00 0.00 C ATOM 153 CG MET A 38 0.234 -5.683 -7.002 1.00 0.00 C ATOM 154 SD MET A 38 1.521 -4.922 -8.117 1.00 0.00 S ATOM 155 CE MET A 38 3.149 -5.172 -7.275 1.00 0.00 C ATOM 0 H MET A 38 0.890 -3.578 -3.729 1.00 0.00 H new ATOM 0 HA MET A 38 0.116 -3.011 -6.395 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.174 -5.242 -5.103 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.524 -5.658 -4.975 1.00 0.00 H new ATOM 0 HG2 MET A 38 0.416 -6.756 -6.937 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.747 -5.553 -7.459 1.00 0.00 H new ATOM 0 HE1 MET A 38 3.944 -4.744 -7.886 1.00 0.00 H new ATOM 0 HE2 MET A 38 3.135 -4.681 -6.302 1.00 0.00 H new ATOM 0 HE3 MET A 38 3.329 -6.239 -7.141 1.00 0.00 H new ATOM 165 N GLU A 39 -2.266 -3.680 -4.228 1.00 0.00 N ATOM 166 CA GLU A 39 -3.664 -3.984 -3.962 1.00 0.00 C ATOM 167 C GLU A 39 -4.660 -2.769 -4.024 1.00 0.00 C ATOM 168 O GLU A 39 -5.734 -2.932 -4.613 1.00 0.00 O ATOM 169 CB GLU A 39 -3.971 -5.267 -3.050 1.00 0.00 C ATOM 170 CG GLU A 39 -3.875 -4.926 -1.563 1.00 0.00 C ATOM 171 CD GLU A 39 -4.900 -5.600 -0.658 1.00 0.00 C ATOM 172 OE1 GLU A 39 -4.701 -6.773 -0.256 1.00 0.00 O ATOM 173 OE2 GLU A 39 -5.911 -4.960 -0.275 1.00 0.00 O ATOM 0 H GLU A 39 -1.704 -3.707 -3.377 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.021 -4.462 -4.874 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.968 -5.646 -3.275 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.266 -6.063 -3.289 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.878 -5.193 -1.212 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.974 -3.846 -1.450 1.00 0.00 H new ATOM 181 N ILE A 40 -4.371 -1.547 -3.440 1.00 0.00 N ATOM 182 CA ILE A 40 -5.252 -0.350 -3.522 1.00 0.00 C ATOM 183 C ILE A 40 -5.206 0.374 -4.879 1.00 0.00 C ATOM 184 O ILE A 40 -6.263 0.733 -5.403 1.00 0.00 O ATOM 185 CB ILE A 40 -4.906 0.605 -2.337 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.342 -0.052 -0.938 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.586 2.001 -2.445 1.00 0.00 C ATOM 188 CD1 ILE A 40 -6.785 -0.625 -0.860 1.00 0.00 C ATOM 0 H ILE A 40 -3.519 -1.382 -2.904 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.284 -0.690 -3.439 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.827 0.749 -2.386 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -4.643 -0.856 -0.706 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.232 0.702 -0.158 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.301 2.612 -1.588 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.265 2.492 -3.364 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.669 1.878 -2.459 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.959 -1.040 0.133 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.504 0.172 -1.051 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -6.906 -1.409 -1.607 1.00 0.00 H new ATOM 200 N ILE A 41 -3.987 0.644 -5.443 1.00 0.00 N ATOM 201 CA ILE A 41 -3.734 1.816 -6.370 1.00 0.00 C ATOM 202 C ILE A 41 -4.636 1.789 -7.669 1.00 0.00 C ATOM 203 O ILE A 41 -4.939 2.831 -8.264 1.00 0.00 O ATOM 204 CB ILE A 41 -2.204 2.096 -6.618 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.476 2.448 -5.268 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.979 3.227 -7.682 1.00 0.00 C ATOM 207 CD1 ILE A 41 0.065 2.538 -5.310 1.00 0.00 C ATOM 0 H ILE A 41 -3.160 0.071 -5.277 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.074 2.704 -5.838 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.768 1.181 -7.020 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.862 3.403 -4.913 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.752 1.697 -4.527 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.910 3.387 -7.822 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.429 2.930 -8.629 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.442 4.151 -7.335 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.442 2.787 -4.318 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.477 1.579 -5.625 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.365 3.312 -6.017 1.00 0.00 H new HETATM 219 N NH2 A 42 -5.159 0.604 -8.067 1.00 0.00 N TER 220 NH2 A 42