USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 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+ -162:sc= 0 (180deg=-0.263) USER MOD Single : A 2 ASN : amide:sc= -0.775 K(o=-0.77,f=-2.8) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) 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 -10.236 4.850 -0.802 1.00 0.00 N ATOM 2 CA ILE A 1 -9.140 4.543 0.102 1.00 0.00 C ATOM 3 C ILE A 1 -9.379 3.172 0.738 1.00 0.00 C ATOM 4 O ILE A 1 -10.278 3.014 1.562 1.00 0.00 O ATOM 5 CB ILE A 1 -8.954 5.670 1.120 1.00 0.00 C ATOM 6 CG1 ILE A 1 -8.642 6.995 0.421 1.00 0.00 C ATOM 7 CG2 ILE A 1 -7.888 5.303 2.155 1.00 0.00 C ATOM 8 CD1 ILE A 1 -9.842 7.941 0.480 1.00 0.00 C ATOM 0 H1 ILE A 1 -9.947 5.608 -1.453 1.00 0.00 H new ATOM 0 H2 ILE A 1 -10.484 4.000 -1.348 1.00 0.00 H new ATOM 0 H3 ILE A 1 -11.062 5.162 -0.253 1.00 0.00 H new ATOM 0 HA ILE A 1 -8.199 4.481 -0.445 1.00 0.00 H new ATOM 0 HB ILE A 1 -9.893 5.803 1.657 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -7.780 7.465 0.894 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -8.373 6.807 -0.618 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.775 6.121 2.867 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -8.191 4.400 2.685 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.938 5.127 1.651 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -9.594 8.875 -0.024 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -10.695 7.477 -0.015 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -10.093 8.146 1.521 1.00 0.00 H new ATOM 20 N ASN A 2 -8.557 2.216 0.331 1.00 0.00 N ATOM 21 CA ASN A 2 -8.668 0.863 0.851 1.00 0.00 C ATOM 22 C ASN A 2 -7.466 0.567 1.750 1.00 0.00 C ATOM 23 O ASN A 2 -6.320 0.726 1.333 1.00 0.00 O ATOM 24 CB ASN A 2 -8.674 -0.164 -0.283 1.00 0.00 C ATOM 25 CG ASN A 2 -8.833 -1.584 0.264 1.00 0.00 C ATOM 26 OD1 ASN A 2 -9.199 -1.799 1.407 1.00 0.00 O ATOM 27 ND2 ASN A 2 -8.539 -2.538 -0.615 1.00 0.00 N ATOM 0 H ASN A 2 -7.812 2.351 -0.352 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.602 0.791 1.408 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.488 0.057 -0.974 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.746 -0.091 -0.850 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -8.614 -3.519 -0.347 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.238 -2.288 -1.557 1.00 0.00 H new ATOM 34 N TRP A 3 -7.769 0.143 2.968 1.00 0.00 N ATOM 35 CA TRP A 3 -6.728 -0.176 3.930 1.00 0.00 C ATOM 36 C TRP A 3 -5.733 -1.121 3.254 1.00 0.00 C ATOM 37 O TRP A 3 -4.530 -0.864 3.254 1.00 0.00 O ATOM 38 CB TRP A 3 -7.326 -0.757 5.213 1.00 0.00 C ATOM 39 CG TRP A 3 -6.450 -1.816 5.884 1.00 0.00 C ATOM 40 CD1 TRP A 3 -6.342 -3.115 5.573 1.00 0.00 C ATOM 41 CD2 TRP A 3 -5.558 -1.613 7.000 1.00 0.00 C ATOM 42 NE1 TRP A 3 -5.449 -3.761 6.404 1.00 0.00 N ATOM 43 CE2 TRP A 3 -4.957 -2.819 7.299 1.00 0.00 C ATOM 44 CE3 TRP A 3 -5.268 -0.448 7.733 1.00 0.00 C ATOM 45 CZ2 TRP A 3 -4.029 -2.977 8.335 1.00 0.00 C ATOM 46 CZ3 TRP A 3 -4.338 -0.623 8.765 1.00 0.00 C ATOM 47 CH2 TRP A 3 -3.724 -1.830 9.078 1.00 0.00 C ATOM 0 H TRP A 3 -8.721 0.013 3.311 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.198 0.726 4.238 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.502 0.054 5.919 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.297 -1.196 4.983 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.885 -3.596 4.773 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.197 -4.749 6.368 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.726 0.506 7.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.573 -3.932 8.550 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.080 0.241 9.360 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.015 -1.883 9.891 1.00 0.00 H new ATOM 58 N LYS A 4 -6.271 -2.194 2.694 1.00 0.00 N ATOM 59 CA LYS A 4 -5.445 -3.179 2.016 1.00 0.00 C ATOM 60 C LYS A 4 -4.637 -2.489 0.915 1.00 0.00 C ATOM 61 O LYS A 4 -3.450 -2.764 0.747 1.00 0.00 O ATOM 62 CB LYS A 4 -6.302 -4.342 1.513 1.00 0.00 C ATOM 63 CG LYS A 4 -6.791 -5.206 2.677 1.00 0.00 C ATOM 64 CD LYS A 4 -6.984 -6.659 2.238 1.00 0.00 C ATOM 65 CE LYS A 4 -6.243 -7.617 3.172 1.00 0.00 C ATOM 66 NZ LYS A 4 -5.102 -8.246 2.470 1.00 0.00 N ATOM 0 H LYS A 4 -7.269 -2.403 2.696 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.729 -3.619 2.710 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.157 -3.955 0.958 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.723 -4.953 0.821 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.072 -5.162 3.495 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.732 -4.810 3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.046 -6.902 2.230 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.621 -6.786 1.218 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.885 -7.076 4.048 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.927 -8.387 3.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.610 -8.893 3.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.451 -8.779 1.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.442 -7.509 2.150 1.00 0.00 H new ATOM 80 N GLY A 5 -5.312 -1.607 0.193 1.00 0.00 N ATOM 81 CA GLY A 5 -4.672 -0.876 -0.886 1.00 0.00 C ATOM 82 C GLY A 5 -3.465 -0.088 -0.374 1.00 0.00 C ATOM 83 O GLY A 5 -2.386 -0.145 -0.963 1.00 0.00 O ATOM 0 H GLY A 5 -6.297 -1.382 0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.354 -1.572 -1.663 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.389 -0.194 -1.343 1.00 0.00 H new ATOM 87 N ILE A 6 -3.687 0.631 0.716 1.00 0.00 N ATOM 88 CA ILE A 6 -2.631 1.430 1.314 1.00 0.00 C ATOM 89 C ILE A 6 -1.460 0.520 1.691 1.00 0.00 C ATOM 90 O ILE A 6 -0.329 0.749 1.264 1.00 0.00 O ATOM 91 CB ILE A 6 -3.176 2.247 2.487 1.00 0.00 C ATOM 92 CG1 ILE A 6 -4.218 3.262 2.011 1.00 0.00 C ATOM 93 CG2 ILE A 6 -2.040 2.914 3.266 1.00 0.00 C ATOM 94 CD1 ILE A 6 -4.977 3.865 3.195 1.00 0.00 C ATOM 0 H ILE A 6 -4.583 0.677 1.201 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.252 2.158 0.597 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.680 1.566 3.173 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.727 4.055 1.447 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.920 2.777 1.333 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.455 3.488 4.094 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.368 2.149 3.655 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.487 3.580 2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.711 4.583 2.829 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.486 3.072 3.742 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.275 4.370 3.858 1.00 0.00 H new ATOM 106 N ALA A 7 -1.771 -0.493 2.486 1.00 0.00 N ATOM 107 CA ALA A 7 -0.758 -1.438 2.925 1.00 0.00 C ATOM 108 C ALA A 7 -0.001 -1.970 1.706 1.00 0.00 C ATOM 109 O ALA A 7 1.229 -1.988 1.694 1.00 0.00 O ATOM 110 CB ALA A 7 -1.419 -2.556 3.734 1.00 0.00 C ATOM 0 H ALA A 7 -2.710 -0.680 2.838 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.033 -0.949 3.576 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.659 -3.265 4.063 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.918 -2.129 4.604 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.151 -3.071 3.112 1.00 0.00 H new ATOM 116 N ALA A 8 -0.767 -2.390 0.710 1.00 0.00 N ATOM 117 CA ALA A 8 -0.184 -2.921 -0.510 1.00 0.00 C ATOM 118 C ALA A 8 0.695 -1.850 -1.158 1.00 0.00 C ATOM 119 O ALA A 8 1.812 -2.134 -1.587 1.00 0.00 O ATOM 120 CB ALA A 8 -1.298 -3.403 -1.441 1.00 0.00 C ATOM 0 H ALA A 8 -1.787 -2.373 0.723 1.00 0.00 H new ATOM 0 HA ALA A 8 0.451 -3.779 -0.290 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.860 -3.801 -2.356 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.875 -4.184 -0.945 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.954 -2.568 -1.686 1.00 0.00 H new ATOM 126 N MET A 9 0.157 -0.640 -1.210 1.00 0.00 N ATOM 127 CA MET A 9 0.878 0.475 -1.800 1.00 0.00 C ATOM 128 C MET A 9 2.225 0.685 -1.106 1.00 0.00 C ATOM 129 O MET A 9 3.257 0.793 -1.767 1.00 0.00 O ATOM 130 CB MET A 9 0.037 1.748 -1.679 1.00 0.00 C ATOM 131 CG MET A 9 -0.067 2.466 -3.026 1.00 0.00 C ATOM 132 SD MET A 9 -1.770 2.882 -3.365 1.00 0.00 S ATOM 133 CE MET A 9 -1.891 4.430 -2.484 1.00 0.00 C ATOM 0 H MET A 9 -0.770 -0.408 -0.853 1.00 0.00 H new ATOM 0 HA MET A 9 1.063 0.249 -2.850 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.961 1.496 -1.319 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.484 2.414 -0.941 1.00 0.00 H new ATOM 0 HG2 MET A 9 0.541 3.370 -3.014 1.00 0.00 H new ATOM 0 HG3 MET A 9 0.325 1.829 -3.819 1.00 0.00 H new ATOM 0 HE1 MET A 9 -2.898 4.832 -2.592 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.677 4.265 -1.428 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.172 5.139 -2.894 1.00 0.00 H new ATOM 143 N ALA A 10 2.172 0.736 0.217 1.00 0.00 N ATOM 144 CA ALA A 10 3.376 0.933 1.007 1.00 0.00 C ATOM 145 C ALA A 10 4.379 -0.177 0.687 1.00 0.00 C ATOM 146 O ALA A 10 5.588 0.026 0.788 1.00 0.00 O ATOM 147 CB ALA A 10 3.010 0.978 2.492 1.00 0.00 C ATOM 0 H ALA A 10 1.315 0.644 0.762 1.00 0.00 H new ATOM 0 HA ALA A 10 3.847 1.884 0.758 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.913 1.126 3.085 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.319 1.802 2.672 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.537 0.039 2.779 1.00 0.00 H new ATOM 153 N LYS A 11 3.840 -1.326 0.306 1.00 0.00 N ATOM 154 CA LYS A 11 4.672 -2.469 -0.028 1.00 0.00 C ATOM 155 C LYS A 11 5.251 -2.279 -1.432 1.00 0.00 C ATOM 156 O LYS A 11 6.468 -2.212 -1.601 1.00 0.00 O ATOM 157 CB LYS A 11 3.888 -3.771 0.142 1.00 0.00 C ATOM 158 CG LYS A 11 4.732 -4.830 0.854 1.00 0.00 C ATOM 159 CD LYS A 11 4.766 -6.134 0.054 1.00 0.00 C ATOM 160 CE LYS A 11 4.698 -7.349 0.981 1.00 0.00 C ATOM 161 NZ LYS A 11 5.384 -8.508 0.368 1.00 0.00 N ATOM 0 H LYS A 11 2.837 -1.490 0.221 1.00 0.00 H new ATOM 0 HA LYS A 11 5.515 -2.540 0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.979 -3.581 0.713 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.579 -4.144 -0.834 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.747 -4.458 0.993 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.323 -5.019 1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.930 -6.158 -0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.679 -6.176 -0.540 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.161 -7.110 1.938 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.657 -7.601 1.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.328 -9.324 1.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.925 -8.746 -0.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.382 -8.270 0.196 1.00 0.00 H new ATOM 175 N LYS A 12 4.353 -2.198 -2.402 1.00 0.00 N ATOM 176 CA LYS A 12 4.760 -2.017 -3.785 1.00 0.00 C ATOM 177 C LYS A 12 5.655 -0.781 -3.891 1.00 0.00 C ATOM 178 O LYS A 12 6.727 -0.836 -4.493 1.00 0.00 O ATOM 179 CB LYS A 12 3.536 -1.970 -4.702 1.00 0.00 C ATOM 180 CG LYS A 12 3.718 -2.893 -5.908 1.00 0.00 C ATOM 181 CD LYS A 12 2.369 -3.238 -6.543 1.00 0.00 C ATOM 182 CE LYS A 12 2.491 -4.458 -7.459 1.00 0.00 C ATOM 183 NZ LYS A 12 1.155 -4.886 -7.931 1.00 0.00 N ATOM 0 H LYS A 12 3.345 -2.254 -2.258 1.00 0.00 H new ATOM 0 HA LYS A 12 5.350 -2.869 -4.123 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.648 -2.266 -4.144 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.372 -0.948 -5.043 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.359 -2.411 -6.646 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.222 -3.808 -5.597 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.635 -3.437 -5.762 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.003 -2.385 -7.114 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.125 -4.218 -8.312 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.973 -5.276 -6.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.255 -5.715 -8.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.561 -5.135 -7.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.708 -4.110 -8.460 1.00 0.00 H new ATOM 197 N LEU A 13 5.183 0.305 -3.297 1.00 0.00 N ATOM 198 CA LEU A 13 5.927 1.553 -3.318 1.00 0.00 C ATOM 199 C LEU A 13 7.405 1.265 -3.045 1.00 0.00 C ATOM 200 O LEU A 13 8.281 1.809 -3.715 1.00 0.00 O ATOM 201 CB LEU A 13 5.308 2.563 -2.350 1.00 0.00 C ATOM 202 CG LEU A 13 5.976 3.938 -2.297 1.00 0.00 C ATOM 203 CD1 LEU A 13 5.243 4.938 -3.195 1.00 0.00 C ATOM 204 CD2 LEU A 13 6.089 4.438 -0.856 1.00 0.00 C ATOM 0 H LEU A 13 4.294 0.347 -2.798 1.00 0.00 H new ATOM 0 HA LEU A 13 5.868 2.015 -4.304 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.261 2.700 -2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.325 2.134 -1.348 1.00 0.00 H new ATOM 0 HG LEU A 13 6.990 3.840 -2.684 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.738 5.908 -3.139 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.258 4.581 -4.225 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.210 5.038 -2.861 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.567 5.417 -0.847 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.094 4.517 -0.419 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.687 3.737 -0.273 1.00 0.00 H new ATOM 216 N LEU A 14 7.636 0.411 -2.059 1.00 0.00 N ATOM 217 CA LEU A 14 8.992 0.045 -1.688 1.00 0.00 C ATOM 218 C LEU A 14 9.528 -0.986 -2.683 1.00 0.00 C ATOM 219 O LEU A 14 10.639 -0.844 -3.191 1.00 0.00 O ATOM 220 CB LEU A 14 9.042 -0.422 -0.232 1.00 0.00 C ATOM 221 CG LEU A 14 8.928 0.675 0.829 1.00 0.00 C ATOM 222 CD1 LEU A 14 8.682 0.075 2.215 1.00 0.00 C ATOM 223 CD2 LEU A 14 10.157 1.586 0.809 1.00 0.00 C ATOM 0 H LEU A 14 6.906 -0.038 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 14 9.649 0.913 -1.743 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.236 -1.139 -0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.979 -0.956 -0.075 1.00 0.00 H new ATOM 0 HG LEU A 14 8.064 1.294 0.589 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.605 0.876 2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.755 -0.498 2.204 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.511 -0.582 2.480 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.051 2.357 1.572 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.051 0.996 1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.246 2.055 -0.171 1.00 0.00 H new