USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, 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 NoAdj-H: A 33 LYS HZ2 : 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= -0.6 (180deg=-0.6) USER MOD Single : A 34 ASN : amide:sc= -3.43! K(o=-3.4!,f=-1.4) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -174:sc= 0 (180deg=-0.0426) USER MOD ----------------------------------------------------------------- ATOM 4 N GLU A 30 5.341 2.197 7.319 1.00 0.00 N ATOM 5 CA GLU A 30 5.099 0.950 6.596 1.00 0.00 C ATOM 6 C GLU A 30 3.662 0.456 6.417 1.00 0.00 C ATOM 7 O GLU A 30 3.391 -0.127 5.378 1.00 0.00 O ATOM 8 CB GLU A 30 6.137 -0.173 6.891 1.00 0.00 C ATOM 9 CG GLU A 30 6.247 -1.294 5.784 1.00 0.00 C ATOM 10 CD GLU A 30 6.234 -0.911 4.297 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.523 -1.505 3.482 1.00 0.00 O ATOM 0 HA GLU A 30 5.291 1.292 5.579 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.118 0.285 7.020 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.878 -0.645 7.839 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.171 -1.842 5.969 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.425 -1.991 5.946 1.00 0.00 H new ATOM 19 N ALA A 31 2.700 0.682 7.353 1.00 0.00 N ATOM 20 CA ALA A 31 1.277 0.428 7.075 1.00 0.00 C ATOM 21 C ALA A 31 0.686 1.265 5.877 1.00 0.00 C ATOM 22 O ALA A 31 -0.209 0.775 5.206 1.00 0.00 O ATOM 23 CB ALA A 31 0.376 0.486 8.308 1.00 0.00 C ATOM 0 H ALA A 31 2.890 1.035 8.291 1.00 0.00 H new ATOM 0 HA ALA A 31 1.274 -0.611 6.745 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.655 0.288 8.015 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.699 -0.264 9.030 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.441 1.476 8.760 1.00 0.00 H new ATOM 29 N HIS A 32 1.143 2.535 5.575 1.00 0.00 N ATOM 30 CA HIS A 32 0.958 3.286 4.268 1.00 0.00 C ATOM 31 C HIS A 32 1.679 2.778 3.011 1.00 0.00 C ATOM 32 O HIS A 32 1.036 2.594 1.979 1.00 0.00 O ATOM 33 CB HIS A 32 1.174 4.831 4.455 1.00 0.00 C ATOM 34 CG HIS A 32 -0.085 5.573 4.860 1.00 0.00 C ATOM 35 ND1 HIS A 32 -0.679 5.440 6.092 1.00 0.00 N ATOM 36 CD2 HIS A 32 -0.862 6.421 4.140 1.00 0.00 C ATOM 37 CE1 HIS A 32 -1.784 6.183 6.120 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.914 6.784 4.945 1.00 0.00 N ATOM 0 H HIS A 32 1.668 3.083 6.257 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.083 3.060 4.038 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.941 4.994 5.212 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.551 5.253 3.523 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.686 6.749 3.126 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.459 6.280 6.957 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.672 7.414 4.682 1.00 0.00 H new ATOM 47 N LYS A 33 2.992 2.494 3.055 1.00 0.00 N ATOM 48 CA LYS A 33 3.826 1.841 1.999 1.00 0.00 C ATOM 49 C LYS A 33 3.439 0.378 1.717 1.00 0.00 C ATOM 50 O LYS A 33 3.654 -0.095 0.604 1.00 0.00 O ATOM 51 CB LYS A 33 5.396 2.158 1.946 1.00 0.00 C ATOM 52 CG LYS A 33 6.071 2.995 3.179 1.00 0.00 C ATOM 53 CD LYS A 33 7.111 2.535 4.378 1.00 0.00 C ATOM 54 CE LYS A 33 7.776 1.115 4.349 1.00 0.00 C ATOM 55 NZ LYS A 33 6.980 0.068 3.779 1.00 0.00 N ATOM 0 H LYS A 33 3.548 2.725 3.879 1.00 0.00 H new ATOM 0 HA LYS A 33 3.520 2.408 1.120 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.923 1.207 1.865 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.591 2.710 1.026 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.580 3.825 2.689 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.219 3.415 3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.917 3.268 4.404 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.572 2.620 5.322 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.709 1.182 3.790 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.035 0.834 5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.510 -0.826 3.808 1.00 0.00 H new ATOM 69 N ASN A 34 2.909 -0.411 2.676 1.00 0.00 N ATOM 70 CA ASN A 34 1.669 -1.200 2.676 1.00 0.00 C ATOM 71 C ASN A 34 0.074 -1.218 2.583 1.00 0.00 C ATOM 72 O ASN A 34 -0.309 -2.284 2.070 1.00 0.00 O ATOM 73 CB ASN A 34 2.197 -2.407 3.509 1.00 0.00 C ATOM 74 CG ASN A 34 3.003 -3.470 2.746 1.00 0.00 C ATOM 75 OD1 ASN A 34 2.730 -4.665 2.890 1.00 0.00 O ATOM 76 ND2 ASN A 34 3.929 -3.107 1.839 1.00 0.00 N ATOM 0 H ASN A 34 3.398 -0.519 3.565 1.00 0.00 H new ATOM 0 HA ASN A 34 1.316 -0.723 1.762 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.822 -2.018 4.313 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.343 -2.898 3.977 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.399 -3.817 1.277 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.161 -2.122 1.713 1.00 0.00 H new ATOM 83 N ARG A 35 -0.959 -0.317 2.955 1.00 0.00 N ATOM 84 CA ARG A 35 -2.198 -0.252 2.142 1.00 0.00 C ATOM 85 C ARG A 35 -2.090 0.419 0.769 1.00 0.00 C ATOM 86 O ARG A 35 -2.871 0.045 -0.116 1.00 0.00 O ATOM 87 CB ARG A 35 -3.663 -0.616 2.807 1.00 0.00 C ATOM 88 CG ARG A 35 -4.552 -1.369 1.659 1.00 0.00 C ATOM 89 CD ARG A 35 -3.995 -2.601 0.735 1.00 0.00 C ATOM 90 NE ARG A 35 -3.858 -3.827 1.565 1.00 0.00 N ATOM 91 CZ ARG A 35 -4.825 -4.716 1.816 1.00 0.00 C ATOM 92 NH1 ARG A 35 -6.127 -4.454 1.850 1.00 0.00 N ATOM 93 NH2 ARG A 35 -4.385 -5.953 2.023 1.00 0.00 N ATOM 0 H ARG A 35 -0.928 0.312 3.757 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.303 -1.286 1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.539 -1.259 3.679 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.165 0.290 3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.444 -1.743 2.161 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.878 -0.592 0.967 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.679 -2.785 -0.093 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.032 -2.335 0.300 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.944 -4.006 1.980 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.461 -3.506 1.675 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.792 -5.201 2.051 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.385 -6.152 1.982 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.047 -6.703 2.223 1.00 0.00 H new ATOM 107 N LYS A 36 -1.137 1.380 0.481 1.00 0.00 N ATOM 108 CA LYS A 36 -1.016 1.723 -0.959 1.00 0.00 C ATOM 109 C LYS A 36 -0.768 0.564 -2.005 1.00 0.00 C ATOM 110 O LYS A 36 -1.486 0.444 -3.001 1.00 0.00 O ATOM 111 CB LYS A 36 0.179 2.708 -1.175 1.00 0.00 C ATOM 112 CG LYS A 36 1.682 2.379 -0.886 1.00 0.00 C ATOM 113 CD LYS A 36 2.513 3.703 -0.741 1.00 0.00 C ATOM 114 CE LYS A 36 2.403 4.725 -1.914 1.00 0.00 C ATOM 115 NZ LYS A 36 3.233 5.960 -1.691 1.00 0.00 N ATOM 0 H LYS A 36 -0.525 1.865 1.137 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.011 2.119 -1.160 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.135 3.006 -2.223 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.052 3.593 -0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.763 1.789 0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.090 1.772 -1.694 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.202 4.202 0.177 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.563 3.436 -0.619 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.718 4.244 -2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.359 5.012 -2.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.122 6.604 -2.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.918 6.438 -0.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.234 5.693 -1.595 1.00 0.00 H new ATOM 129 N LEU A 37 0.239 -0.304 -1.779 1.00 0.00 N ATOM 130 CA LEU A 37 1.238 -0.375 -2.886 1.00 0.00 C ATOM 131 C LEU A 37 1.079 -1.010 -4.312 1.00 0.00 C ATOM 132 O LEU A 37 1.285 -0.295 -5.287 1.00 0.00 O ATOM 133 CB LEU A 37 2.489 -1.375 -2.344 1.00 0.00 C ATOM 134 CG LEU A 37 2.288 -2.868 -1.690 1.00 0.00 C ATOM 135 CD1 LEU A 37 1.884 -2.721 -0.257 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.192 -3.788 -2.231 1.00 0.00 C ATOM 0 H LEU A 37 0.385 -0.896 -0.961 1.00 0.00 H new ATOM 0 HA LEU A 37 1.273 0.700 -3.060 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.155 -1.509 -3.196 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.035 -0.794 -1.601 1.00 0.00 H new ATOM 0 HG LEU A 37 3.252 -3.321 -1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.748 -3.708 0.186 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.661 -2.183 0.287 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.948 -2.165 -0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.205 -4.730 -1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.221 -3.309 -2.107 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.369 -3.981 -3.289 1.00 0.00 H new ATOM 148 N MET A 38 0.689 -2.267 -4.562 1.00 0.00 N ATOM 149 CA MET A 38 -0.290 -2.876 -5.439 1.00 0.00 C ATOM 150 C MET A 38 -1.702 -2.775 -4.891 1.00 0.00 C ATOM 151 O MET A 38 -2.650 -2.398 -5.579 1.00 0.00 O ATOM 152 CB MET A 38 0.141 -4.354 -5.781 1.00 0.00 C ATOM 153 CG MET A 38 -0.801 -5.298 -6.596 1.00 0.00 C ATOM 154 SD MET A 38 -2.195 -6.065 -5.621 1.00 0.00 S ATOM 155 CE MET A 38 -1.421 -7.022 -4.239 1.00 0.00 C ATOM 0 H MET A 38 1.156 -3.011 -4.043 1.00 0.00 H new ATOM 0 HA MET A 38 -0.314 -2.315 -6.373 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.083 -4.294 -6.326 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.352 -4.852 -4.835 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.227 -4.732 -7.425 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.200 -6.097 -7.031 1.00 0.00 H new ATOM 0 HE1 MET A 38 -2.192 -7.576 -3.704 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.689 -7.720 -4.645 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.926 -6.335 -3.553 1.00 0.00 H new ATOM 165 N GLU A 39 -1.811 -3.163 -3.596 1.00 0.00 N ATOM 166 CA GLU A 39 -3.014 -3.578 -2.893 1.00 0.00 C ATOM 167 C GLU A 39 -4.170 -2.519 -2.902 1.00 0.00 C ATOM 168 O GLU A 39 -5.297 -2.944 -3.158 1.00 0.00 O ATOM 169 CB GLU A 39 -2.909 -4.628 -1.691 1.00 0.00 C ATOM 170 CG GLU A 39 -1.608 -4.595 -0.859 1.00 0.00 C ATOM 171 CD GLU A 39 -1.426 -5.760 0.102 1.00 0.00 C ATOM 172 OE1 GLU A 39 -0.773 -6.756 -0.296 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.923 -5.677 1.256 1.00 0.00 O ATOM 0 H GLU A 39 -0.993 -3.190 -2.987 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.408 -4.348 -3.556 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.749 -4.460 -1.017 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.025 -5.631 -2.103 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.759 -4.572 -1.542 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.584 -3.667 -0.288 1.00 0.00 H new ATOM 181 N ILE A 40 -3.992 -1.163 -2.665 1.00 0.00 N ATOM 182 CA ILE A 40 -4.926 -0.120 -3.188 1.00 0.00 C ATOM 183 C ILE A 40 -4.763 0.192 -4.698 1.00 0.00 C ATOM 184 O ILE A 40 -5.758 0.227 -5.426 1.00 0.00 O ATOM 185 CB ILE A 40 -4.756 1.152 -2.312 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.676 1.011 -1.028 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.152 2.482 -3.008 1.00 0.00 C ATOM 188 CD1 ILE A 40 -5.485 2.037 0.138 1.00 0.00 C ATOM 0 H ILE A 40 -3.216 -0.786 -2.121 1.00 0.00 H new ATOM 0 HA ILE A 40 -5.941 -0.510 -3.115 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.692 1.209 -2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.714 1.069 -1.355 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.526 0.012 -0.619 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.999 3.313 -2.319 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.534 2.627 -3.894 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.201 2.441 -3.300 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.185 1.809 0.942 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.465 1.972 0.516 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.672 3.046 -0.231 1.00 0.00 H new ATOM 200 N ILE A 41 -3.508 0.441 -5.182 1.00 0.00 N ATOM 201 CA ILE A 41 -3.188 1.077 -6.519 1.00 0.00 C ATOM 202 C ILE A 41 -3.741 0.238 -7.746 1.00 0.00 C ATOM 203 O ILE A 41 -3.891 0.729 -8.869 1.00 0.00 O ATOM 204 CB ILE A 41 -1.682 1.538 -6.653 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.308 2.619 -5.571 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.340 2.067 -8.089 1.00 0.00 C ATOM 207 CD1 ILE A 41 0.194 2.939 -5.414 1.00 0.00 C ATOM 0 H ILE A 41 -2.669 0.205 -4.652 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.747 2.012 -6.553 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.078 0.648 -6.478 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.831 3.543 -5.816 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.689 2.284 -4.606 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.294 2.370 -8.125 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.514 1.277 -8.819 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.974 2.922 -8.322 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.326 3.696 -4.641 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.731 2.034 -5.131 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.587 3.313 -6.359 1.00 0.00 H new