USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 126 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 ILE N :NH3+ -152:sc= -0.573 (180deg=-1.49) USER MOD Single : A 2 ASN : amide:sc= -0.104 K(o=-0.1,f=-1.8!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -121:sc= 0 (180deg=-0.0698) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -10.852 4.638 -0.251 1.00 0.00 N ATOM 2 CA ILE A 1 -9.497 4.311 0.160 1.00 0.00 C ATOM 3 C ILE A 1 -9.519 3.039 1.009 1.00 0.00 C ATOM 4 O ILE A 1 -9.998 3.054 2.143 1.00 0.00 O ATOM 5 CB ILE A 1 -8.846 5.506 0.859 1.00 0.00 C ATOM 6 CG1 ILE A 1 -9.226 6.819 0.170 1.00 0.00 C ATOM 7 CG2 ILE A 1 -7.329 5.327 0.954 1.00 0.00 C ATOM 8 CD1 ILE A 1 -8.733 6.841 -1.278 1.00 0.00 C ATOM 0 H1 ILE A 1 -10.826 5.156 -1.152 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.399 3.762 -0.371 1.00 0.00 H new ATOM 0 H3 ILE A 1 -11.302 5.230 0.476 1.00 0.00 H new ATOM 0 HA ILE A 1 -8.875 4.103 -0.710 1.00 0.00 H new ATOM 0 HB ILE A 1 -9.229 5.555 1.878 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -10.308 6.945 0.191 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -8.797 7.658 0.717 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.891 6.190 1.455 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.104 4.425 1.523 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.910 5.238 -0.048 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -9.016 7.785 -1.744 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -7.648 6.739 -1.294 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -9.183 6.015 -1.828 1.00 0.00 H new ATOM 20 N ASN A 2 -8.996 1.969 0.429 1.00 0.00 N ATOM 21 CA ASN A 2 -8.951 0.691 1.119 1.00 0.00 C ATOM 22 C ASN A 2 -7.619 0.562 1.860 1.00 0.00 C ATOM 23 O ASN A 2 -6.556 0.752 1.272 1.00 0.00 O ATOM 24 CB ASN A 2 -9.056 -0.472 0.130 1.00 0.00 C ATOM 25 CG ASN A 2 -9.714 -1.689 0.783 1.00 0.00 C ATOM 26 OD1 ASN A 2 -9.999 -1.712 1.969 1.00 0.00 O ATOM 27 ND2 ASN A 2 -9.938 -2.698 -0.055 1.00 0.00 N ATOM 0 H ASN A 2 -8.600 1.961 -0.511 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.791 0.653 1.813 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.636 -0.163 -0.740 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.062 -0.740 -0.229 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -10.373 -3.556 0.284 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -9.675 -2.613 -1.037 1.00 0.00 H new ATOM 34 N TRP A 3 -7.721 0.241 3.142 1.00 0.00 N ATOM 35 CA TRP A 3 -6.537 0.087 3.970 1.00 0.00 C ATOM 36 C TRP A 3 -5.611 -0.921 3.288 1.00 0.00 C ATOM 37 O TRP A 3 -4.420 -0.661 3.120 1.00 0.00 O ATOM 38 CB TRP A 3 -6.915 -0.319 5.396 1.00 0.00 C ATOM 39 CG TRP A 3 -6.516 0.705 6.461 1.00 0.00 C ATOM 40 CD1 TRP A 3 -5.504 1.583 6.423 1.00 0.00 C ATOM 41 CD2 TRP A 3 -7.167 0.923 7.731 1.00 0.00 C ATOM 42 NE1 TRP A 3 -5.455 2.347 7.571 1.00 0.00 N ATOM 43 CE2 TRP A 3 -6.498 1.934 8.391 1.00 0.00 C ATOM 44 CE3 TRP A 3 -8.283 0.288 8.302 1.00 0.00 C ATOM 45 CZ2 TRP A 3 -6.870 2.398 9.658 1.00 0.00 C ATOM 46 CZ3 TRP A 3 -8.642 0.764 9.569 1.00 0.00 C ATOM 47 CH2 TRP A 3 -7.979 1.780 10.247 1.00 0.00 C ATOM 0 H TRP A 3 -8.605 0.084 3.627 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.008 1.035 4.067 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.992 -0.477 5.444 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.442 -1.273 5.629 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.814 1.680 5.598 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.777 3.080 7.779 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.821 -0.504 7.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.330 3.191 10.155 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -9.494 0.310 10.053 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.318 2.091 11.224 1.00 0.00 H new ATOM 58 N LYS A 4 -6.192 -2.051 2.913 1.00 0.00 N ATOM 59 CA LYS A 4 -5.434 -3.100 2.251 1.00 0.00 C ATOM 60 C LYS A 4 -4.709 -2.511 1.039 1.00 0.00 C ATOM 61 O LYS A 4 -3.534 -2.798 0.814 1.00 0.00 O ATOM 62 CB LYS A 4 -6.341 -4.284 1.911 1.00 0.00 C ATOM 63 CG LYS A 4 -6.317 -5.331 3.027 1.00 0.00 C ATOM 64 CD LYS A 4 -6.566 -6.733 2.468 1.00 0.00 C ATOM 65 CE LYS A 4 -8.054 -7.088 2.520 1.00 0.00 C ATOM 66 NZ LYS A 4 -8.323 -8.028 3.631 1.00 0.00 N ATOM 0 H LYS A 4 -7.179 -2.264 3.055 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.669 -3.497 2.918 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.362 -3.933 1.759 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.017 -4.738 0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.353 -5.304 3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.077 -5.092 3.771 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.212 -6.786 1.439 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.994 -7.463 3.040 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.646 -6.182 2.651 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.361 -7.536 1.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.337 -8.259 3.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.772 -8.899 3.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.049 -7.588 4.532 1.00 0.00 H new ATOM 80 N GLY A 5 -5.441 -1.700 0.289 1.00 0.00 N ATOM 81 CA GLY A 5 -4.883 -1.071 -0.897 1.00 0.00 C ATOM 82 C GLY A 5 -3.660 -0.223 -0.543 1.00 0.00 C ATOM 83 O GLY A 5 -2.651 -0.259 -1.247 1.00 0.00 O ATOM 0 H GLY A 5 -6.415 -1.464 0.479 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.602 -1.836 -1.621 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.639 -0.445 -1.371 1.00 0.00 H new ATOM 87 N ILE A 6 -3.789 0.519 0.547 1.00 0.00 N ATOM 88 CA ILE A 6 -2.706 1.375 1.002 1.00 0.00 C ATOM 89 C ILE A 6 -1.512 0.508 1.408 1.00 0.00 C ATOM 90 O ILE A 6 -0.388 0.752 0.973 1.00 0.00 O ATOM 91 CB ILE A 6 -3.193 2.310 2.111 1.00 0.00 C ATOM 92 CG1 ILE A 6 -4.325 3.210 1.612 1.00 0.00 C ATOM 93 CG2 ILE A 6 -2.033 3.119 2.694 1.00 0.00 C ATOM 94 CD1 ILE A 6 -3.783 4.336 0.730 1.00 0.00 C ATOM 0 H ILE A 6 -4.627 0.545 1.128 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.368 2.024 0.194 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.599 1.700 2.918 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.045 2.616 1.048 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.859 3.634 2.462 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.406 3.776 3.480 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.289 2.440 3.111 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.576 3.719 1.907 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.609 4.961 0.389 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.082 4.942 1.304 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.271 3.909 -0.132 1.00 0.00 H new ATOM 106 N ALA A 7 -1.798 -0.486 2.236 1.00 0.00 N ATOM 107 CA ALA A 7 -0.762 -1.389 2.705 1.00 0.00 C ATOM 108 C ALA A 7 -0.005 -1.959 1.504 1.00 0.00 C ATOM 109 O ALA A 7 1.224 -2.010 1.507 1.00 0.00 O ATOM 110 CB ALA A 7 -1.391 -2.483 3.570 1.00 0.00 C ATOM 0 H ALA A 7 -2.732 -0.685 2.594 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.042 -0.856 3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.613 -3.161 3.922 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.890 -2.028 4.426 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.118 -3.041 2.980 1.00 0.00 H new ATOM 116 N ALA A 8 -0.771 -2.373 0.505 1.00 0.00 N ATOM 117 CA ALA A 8 -0.188 -2.936 -0.701 1.00 0.00 C ATOM 118 C ALA A 8 0.595 -1.849 -1.440 1.00 0.00 C ATOM 119 O ALA A 8 1.631 -2.126 -2.042 1.00 0.00 O ATOM 120 CB ALA A 8 -1.293 -3.548 -1.564 1.00 0.00 C ATOM 0 H ALA A 8 -1.790 -2.330 0.506 1.00 0.00 H new ATOM 0 HA ALA A 8 0.512 -3.734 -0.453 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.856 -3.970 -2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.799 -4.335 -1.004 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.013 -2.776 -1.835 1.00 0.00 H new ATOM 126 N MET A 9 0.069 -0.635 -1.370 1.00 0.00 N ATOM 127 CA MET A 9 0.705 0.495 -2.025 1.00 0.00 C ATOM 128 C MET A 9 1.985 0.903 -1.293 1.00 0.00 C ATOM 129 O MET A 9 2.964 1.303 -1.922 1.00 0.00 O ATOM 130 CB MET A 9 -0.264 1.679 -2.057 1.00 0.00 C ATOM 131 CG MET A 9 -0.466 2.183 -3.487 1.00 0.00 C ATOM 132 SD MET A 9 -1.490 3.645 -3.480 1.00 0.00 S ATOM 133 CE MET A 9 -3.099 2.896 -3.290 1.00 0.00 C ATOM 0 H MET A 9 -0.791 -0.409 -0.870 1.00 0.00 H new ATOM 0 HA MET A 9 0.967 0.201 -3.041 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.223 1.380 -1.634 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.122 2.486 -1.434 1.00 0.00 H new ATOM 0 HG2 MET A 9 0.499 2.407 -3.942 1.00 0.00 H new ATOM 0 HG3 MET A 9 -0.932 1.406 -4.093 1.00 0.00 H new ATOM 0 HE1 MET A 9 -3.730 3.171 -4.135 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.994 1.812 -3.254 1.00 0.00 H new ATOM 0 HE3 MET A 9 -3.557 3.247 -2.365 1.00 0.00 H new ATOM 143 N ALA A 10 1.937 0.788 0.026 1.00 0.00 N ATOM 144 CA ALA A 10 3.080 1.142 0.850 1.00 0.00 C ATOM 145 C ALA A 10 4.261 0.236 0.493 1.00 0.00 C ATOM 146 O ALA A 10 5.395 0.701 0.388 1.00 0.00 O ATOM 147 CB ALA A 10 2.695 1.042 2.327 1.00 0.00 C ATOM 0 H ALA A 10 1.124 0.455 0.544 1.00 0.00 H new ATOM 0 HA ALA A 10 3.385 2.171 0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.552 1.308 2.945 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.872 1.725 2.535 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.386 0.022 2.554 1.00 0.00 H new ATOM 153 N LYS A 11 3.954 -1.041 0.316 1.00 0.00 N ATOM 154 CA LYS A 11 4.975 -2.016 -0.026 1.00 0.00 C ATOM 155 C LYS A 11 5.316 -1.890 -1.512 1.00 0.00 C ATOM 156 O LYS A 11 6.436 -2.191 -1.924 1.00 0.00 O ATOM 157 CB LYS A 11 4.534 -3.421 0.387 1.00 0.00 C ATOM 158 CG LYS A 11 3.251 -3.829 -0.340 1.00 0.00 C ATOM 159 CD LYS A 11 2.989 -5.329 -0.190 1.00 0.00 C ATOM 160 CE LYS A 11 1.853 -5.591 0.801 1.00 0.00 C ATOM 161 NZ LYS A 11 2.276 -6.571 1.827 1.00 0.00 N ATOM 0 H LYS A 11 3.012 -1.423 0.403 1.00 0.00 H new ATOM 0 HA LYS A 11 5.892 -1.819 0.530 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.326 -4.135 0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.372 -3.453 1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.407 -3.267 0.061 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.331 -3.574 -1.397 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.736 -5.756 -1.160 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.896 -5.828 0.151 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.558 -4.658 1.281 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.978 -5.966 0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.494 -6.737 2.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.535 -7.466 1.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.097 -6.198 2.345 1.00 0.00 H new ATOM 175 N LYS A 12 4.330 -1.445 -2.278 1.00 0.00 N ATOM 176 CA LYS A 12 4.512 -1.276 -3.709 1.00 0.00 C ATOM 177 C LYS A 12 5.780 -0.459 -3.965 1.00 0.00 C ATOM 178 O LYS A 12 6.613 -0.839 -4.787 1.00 0.00 O ATOM 179 CB LYS A 12 3.255 -0.676 -4.342 1.00 0.00 C ATOM 180 CG LYS A 12 3.156 -1.045 -5.823 1.00 0.00 C ATOM 181 CD LYS A 12 2.056 -2.082 -6.057 1.00 0.00 C ATOM 182 CE LYS A 12 2.601 -3.504 -5.914 1.00 0.00 C ATOM 183 NZ LYS A 12 1.840 -4.440 -6.769 1.00 0.00 N ATOM 0 H LYS A 12 3.403 -1.196 -1.934 1.00 0.00 H new ATOM 0 HA LYS A 12 4.653 -2.243 -4.192 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.371 -1.035 -3.814 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.272 0.409 -4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.949 -0.151 -6.411 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.112 -1.439 -6.168 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.247 -1.926 -5.344 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.633 -1.950 -7.053 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.655 -3.525 -6.191 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.538 -3.821 -4.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.224 -5.400 -6.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.839 -4.433 -6.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.921 -4.146 -7.763 1.00 0.00 H new ATOM 197 N LEU A 13 5.887 0.649 -3.246 1.00 0.00 N ATOM 198 CA LEU A 13 7.039 1.523 -3.385 1.00 0.00 C ATOM 199 C LEU A 13 8.281 0.812 -2.845 1.00 0.00 C ATOM 200 O LEU A 13 9.400 1.101 -3.268 1.00 0.00 O ATOM 201 CB LEU A 13 6.768 2.875 -2.723 1.00 0.00 C ATOM 202 CG LEU A 13 7.081 4.111 -3.569 1.00 0.00 C ATOM 203 CD1 LEU A 13 5.916 4.444 -4.504 1.00 0.00 C ATOM 204 CD2 LEU A 13 7.464 5.299 -2.684 1.00 0.00 C ATOM 0 H LEU A 13 5.194 0.961 -2.565 1.00 0.00 H new ATOM 0 HA LEU A 13 7.228 1.741 -4.436 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.717 2.912 -2.436 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.352 2.931 -1.804 1.00 0.00 H new ATOM 0 HG LEU A 13 7.944 3.886 -4.196 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.164 5.326 -5.094 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.732 3.601 -5.171 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.021 4.642 -3.914 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.681 6.164 -3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.637 5.535 -2.014 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.346 5.045 -2.096 1.00 0.00 H new ATOM 216 N LEU A 14 8.043 -0.106 -1.919 1.00 0.00 N ATOM 217 CA LEU A 14 9.129 -0.861 -1.317 1.00 0.00 C ATOM 218 C LEU A 14 9.640 -1.898 -2.319 1.00 0.00 C ATOM 219 O LEU A 14 10.846 -2.027 -2.525 1.00 0.00 O ATOM 220 CB LEU A 14 8.688 -1.461 0.019 1.00 0.00 C ATOM 221 CG LEU A 14 9.702 -1.373 1.161 1.00 0.00 C ATOM 222 CD1 LEU A 14 9.092 -0.685 2.384 1.00 0.00 C ATOM 223 CD2 LEU A 14 10.264 -2.755 1.503 1.00 0.00 C ATOM 0 H LEU A 14 7.114 -0.344 -1.571 1.00 0.00 H new ATOM 0 HA LEU A 14 9.967 -0.204 -1.083 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.772 -0.962 0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.441 -2.510 -0.141 1.00 0.00 H new ATOM 0 HG LEU A 14 10.538 -0.758 0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 14 9.834 -0.635 3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.780 0.324 2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.227 -1.253 2.728 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.982 -2.664 2.318 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.451 -3.413 1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.760 -3.173 0.627 1.00 0.00 H new