USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 130 hydrogens (2 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= -0.241 (180deg=-1.14) USER MOD Single : A 2 ASN : amide:sc= -2.04! C(o=-2!,f=-6.4!) 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+ 142:sc= -0.0511 (180deg=-0.652) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.762 2.503 -7.281 1.00 0.00 N ATOM 2 CA ILE A 1 1.598 1.955 -8.386 1.00 0.00 C ATOM 3 C ILE A 1 3.066 2.296 -8.129 1.00 0.00 C ATOM 4 O ILE A 1 3.908 2.151 -8.993 1.00 0.00 O ATOM 5 CB ILE A 1 1.155 2.569 -9.715 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.725 4.022 -9.488 1.00 0.00 C ATOM 7 CG2 ILE A 1 -0.025 1.774 -10.275 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.734 4.773 -10.822 1.00 0.00 C ATOM 0 H1 ILE A 1 -0.231 2.548 -7.587 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.840 1.886 -6.448 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.093 3.458 -7.036 1.00 0.00 H new ATOM 0 HA ILE A 1 1.479 0.872 -8.431 1.00 0.00 H new ATOM 0 HB ILE A 1 1.984 2.540 -10.422 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.272 4.053 -9.048 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.400 4.506 -8.782 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -0.341 2.211 -11.222 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.277 0.739 -10.436 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.853 1.804 -9.567 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.428 5.807 -10.660 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.739 4.754 -11.243 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.041 4.294 -11.514 1.00 0.00 H new ATOM 22 N ASN A 2 3.380 2.747 -6.947 1.00 0.00 N ATOM 23 CA ASN A 2 4.794 3.097 -6.638 1.00 0.00 C ATOM 24 C ASN A 2 5.024 3.026 -5.127 1.00 0.00 C ATOM 25 O ASN A 2 5.388 4.000 -4.499 1.00 0.00 O ATOM 26 CB ASN A 2 5.088 4.515 -7.135 1.00 0.00 C ATOM 27 CG ASN A 2 3.904 5.425 -6.809 1.00 0.00 C ATOM 28 OD1 ASN A 2 2.851 5.313 -7.408 1.00 0.00 O ATOM 29 ND2 ASN A 2 4.031 6.329 -5.876 1.00 0.00 N ATOM 0 H ASN A 2 2.720 2.888 -6.183 1.00 0.00 H new ATOM 0 HA ASN A 2 5.459 2.391 -7.136 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.994 4.896 -6.664 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.268 4.505 -8.210 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.247 6.941 -5.649 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.914 6.423 -5.374 1.00 0.00 H new ATOM 36 N TRP A 3 4.823 1.878 -4.537 1.00 0.00 N ATOM 37 CA TRP A 3 5.043 1.750 -3.069 1.00 0.00 C ATOM 38 C TRP A 3 4.013 2.597 -2.313 1.00 0.00 C ATOM 39 O TRP A 3 4.118 2.796 -1.119 1.00 0.00 O ATOM 40 CB TRP A 3 6.456 2.235 -2.733 1.00 0.00 C ATOM 41 CG TRP A 3 6.838 1.773 -1.366 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.370 2.560 -0.400 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.734 0.437 -0.792 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.595 1.791 0.727 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.221 0.482 0.535 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.271 -0.798 -1.285 1.00 0.00 C ATOM 47 CZ2 TRP A 3 7.249 -0.648 1.345 1.00 0.00 C ATOM 48 CZ3 TRP A 3 6.296 -1.942 -0.469 1.00 0.00 C ATOM 49 CH2 TRP A 3 6.785 -1.867 0.843 1.00 0.00 C ATOM 0 H TRP A 3 4.517 1.026 -5.007 1.00 0.00 H new ATOM 0 HA TRP A 3 4.930 0.707 -2.771 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.165 1.853 -3.467 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.499 3.323 -2.784 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.583 3.614 -0.495 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.990 2.151 1.595 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.895 -0.866 -2.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.627 -0.584 2.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.936 -2.884 -0.855 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.803 -2.750 1.465 1.00 0.00 H new ATOM 60 N LYS A 4 3.016 3.096 -2.995 1.00 0.00 N ATOM 61 CA LYS A 4 1.981 3.927 -2.311 1.00 0.00 C ATOM 62 C LYS A 4 0.635 3.198 -2.342 1.00 0.00 C ATOM 63 O LYS A 4 -0.297 3.551 -1.648 1.00 0.00 O ATOM 64 CB LYS A 4 1.854 5.263 -3.028 1.00 0.00 C ATOM 65 CG LYS A 4 3.080 6.127 -2.724 1.00 0.00 C ATOM 66 CD LYS A 4 2.912 6.792 -1.355 1.00 0.00 C ATOM 67 CE LYS A 4 4.126 6.470 -0.483 1.00 0.00 C ATOM 68 NZ LYS A 4 3.865 6.900 0.922 1.00 0.00 N ATOM 0 H LYS A 4 2.873 2.964 -3.996 1.00 0.00 H new ATOM 0 HA LYS A 4 2.275 4.096 -1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.766 5.104 -4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.947 5.775 -2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.981 5.514 -2.734 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.203 6.887 -3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.810 7.871 -1.472 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.000 6.436 -0.875 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.334 5.400 -0.513 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.009 6.978 -0.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.693 6.679 1.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.687 7.924 0.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.033 6.396 1.290 1.00 0.00 H new ATOM 82 N GLY A 5 0.550 2.158 -3.118 1.00 0.00 N ATOM 83 CA GLY A 5 -0.695 1.355 -3.190 1.00 0.00 C ATOM 84 C GLY A 5 -0.336 -0.046 -2.708 1.00 0.00 C ATOM 85 O GLY A 5 -1.121 -0.970 -2.766 1.00 0.00 O ATOM 0 H GLY A 5 1.306 1.825 -3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.475 1.792 -2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.080 1.328 -4.209 1.00 0.00 H new ATOM 89 N ILE A 6 0.873 -0.188 -2.230 1.00 0.00 N ATOM 90 CA ILE A 6 1.356 -1.487 -1.725 1.00 0.00 C ATOM 91 C ILE A 6 1.880 -1.261 -0.310 1.00 0.00 C ATOM 92 O ILE A 6 1.714 -2.084 0.569 1.00 0.00 O ATOM 93 CB ILE A 6 2.488 -1.982 -2.626 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.909 -2.456 -3.960 1.00 0.00 C ATOM 95 CG2 ILE A 6 3.222 -3.137 -1.945 1.00 0.00 C ATOM 96 CD1 ILE A 6 0.788 -3.462 -3.702 1.00 0.00 C ATOM 0 H ILE A 6 1.555 0.568 -2.172 1.00 0.00 H new ATOM 0 HA ILE A 6 0.559 -2.230 -1.721 1.00 0.00 H new ATOM 0 HB ILE A 6 3.190 -1.167 -2.805 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.526 -1.606 -4.525 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.691 -2.914 -4.565 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.028 -3.487 -2.590 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.638 -2.795 -0.997 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.524 -3.954 -1.761 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.376 -3.799 -4.653 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.185 -4.317 -3.155 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.002 -2.988 -3.114 1.00 0.00 H new ATOM 108 N ALA A 7 2.489 -0.126 -0.078 1.00 0.00 N ATOM 109 CA ALA A 7 2.993 0.183 1.283 1.00 0.00 C ATOM 110 C ALA A 7 1.987 1.116 1.956 1.00 0.00 C ATOM 111 O ALA A 7 2.226 1.651 3.021 1.00 0.00 O ATOM 112 CB ALA A 7 4.355 0.876 1.186 1.00 0.00 C ATOM 0 H ALA A 7 2.657 0.598 -0.777 1.00 0.00 H new ATOM 0 HA ALA A 7 3.109 -0.733 1.862 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.721 1.101 2.188 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.062 0.219 0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.252 1.802 0.621 1.00 0.00 H new ATOM 118 N ALA A 8 0.859 1.315 1.327 1.00 0.00 N ATOM 119 CA ALA A 8 -0.178 2.207 1.897 1.00 0.00 C ATOM 120 C ALA A 8 -1.535 1.500 1.841 1.00 0.00 C ATOM 121 O ALA A 8 -2.379 1.715 2.678 1.00 0.00 O ATOM 122 CB ALA A 8 -0.238 3.500 1.081 1.00 0.00 C ATOM 0 H ALA A 8 0.615 0.890 0.433 1.00 0.00 H new ATOM 0 HA ALA A 8 0.067 2.444 2.932 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.000 4.158 1.498 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.731 3.998 1.117 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.488 3.266 0.046 1.00 0.00 H new ATOM 128 N MET A 9 -1.747 0.656 0.859 1.00 0.00 N ATOM 129 CA MET A 9 -3.047 -0.072 0.755 1.00 0.00 C ATOM 130 C MET A 9 -3.016 -1.290 1.680 1.00 0.00 C ATOM 131 O MET A 9 -3.252 -1.187 2.865 1.00 0.00 O ATOM 132 CB MET A 9 -3.259 -0.540 -0.684 1.00 0.00 C ATOM 133 CG MET A 9 -3.780 0.616 -1.532 1.00 0.00 C ATOM 134 SD MET A 9 -4.268 -0.009 -3.158 1.00 0.00 S ATOM 135 CE MET A 9 -5.002 1.524 -3.779 1.00 0.00 C ATOM 0 H MET A 9 -1.073 0.441 0.125 1.00 0.00 H new ATOM 0 HA MET A 9 -3.860 0.593 1.044 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.321 -0.912 -1.097 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.968 -1.368 -0.706 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.631 1.088 -1.041 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.010 1.380 -1.639 1.00 0.00 H new ATOM 0 HE1 MET A 9 -5.376 1.365 -4.790 1.00 0.00 H new ATOM 0 HE2 MET A 9 -5.825 1.822 -3.130 1.00 0.00 H new ATOM 0 HE3 MET A 9 -4.247 2.310 -3.791 1.00 0.00 H new ATOM 145 N ALA A 10 -2.715 -2.449 1.155 1.00 0.00 N ATOM 146 CA ALA A 10 -2.659 -3.652 2.021 1.00 0.00 C ATOM 147 C ALA A 10 -1.846 -3.308 3.266 1.00 0.00 C ATOM 148 O ALA A 10 -2.021 -3.890 4.317 1.00 0.00 O ATOM 149 CB ALA A 10 -1.992 -4.805 1.266 1.00 0.00 C ATOM 0 H ALA A 10 -2.507 -2.609 0.169 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.666 -3.959 2.304 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.954 -5.686 1.907 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.568 -5.034 0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.979 -4.517 0.984 1.00 0.00 H new ATOM 155 N LYS A 11 -0.964 -2.348 3.154 1.00 0.00 N ATOM 156 CA LYS A 11 -0.150 -1.945 4.332 1.00 0.00 C ATOM 157 C LYS A 11 -1.054 -1.188 5.304 1.00 0.00 C ATOM 158 O LYS A 11 -1.050 -1.434 6.493 1.00 0.00 O ATOM 159 CB LYS A 11 0.995 -1.034 3.880 1.00 0.00 C ATOM 160 CG LYS A 11 2.060 -0.964 4.977 1.00 0.00 C ATOM 161 CD LYS A 11 3.187 -1.950 4.664 1.00 0.00 C ATOM 162 CE LYS A 11 4.518 -1.391 5.179 1.00 0.00 C ATOM 163 NZ LYS A 11 5.375 -0.995 4.025 1.00 0.00 N ATOM 0 H LYS A 11 -0.775 -1.828 2.297 1.00 0.00 H new ATOM 0 HA LYS A 11 0.271 -2.826 4.817 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.433 -1.415 2.958 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.615 -0.035 3.664 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.458 0.048 5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.616 -1.199 5.944 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.981 -2.913 5.131 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.245 -2.122 3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.338 -0.530 5.823 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.029 -2.140 5.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.890 -0.122 4.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.055 -1.755 3.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.778 -0.831 3.189 1.00 0.00 H new ATOM 177 N LYS A 12 -1.835 -0.268 4.802 1.00 0.00 N ATOM 178 CA LYS A 12 -2.745 0.500 5.702 1.00 0.00 C ATOM 179 C LYS A 12 -4.209 0.206 5.340 1.00 0.00 C ATOM 180 O LYS A 12 -4.997 -0.198 6.173 1.00 0.00 O ATOM 181 CB LYS A 12 -2.467 1.995 5.547 1.00 0.00 C ATOM 182 CG LYS A 12 -2.575 2.679 6.910 1.00 0.00 C ATOM 183 CD LYS A 12 -3.369 3.979 6.771 1.00 0.00 C ATOM 184 CE LYS A 12 -2.401 5.155 6.626 1.00 0.00 C ATOM 185 NZ LYS A 12 -2.433 5.983 7.866 1.00 0.00 N ATOM 0 H LYS A 12 -1.882 -0.016 3.815 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.568 0.201 6.735 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.472 2.149 5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.178 2.437 4.849 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.065 2.016 7.623 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.580 2.889 7.302 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.026 3.925 5.903 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.006 4.124 7.644 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.390 4.788 6.447 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.676 5.762 5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.775 6.782 7.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.396 6.345 8.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.150 5.400 8.680 1.00 0.00 H new ATOM 199 N LEU A 13 -4.575 0.407 4.104 1.00 0.00 N ATOM 200 CA LEU A 13 -5.975 0.147 3.669 1.00 0.00 C ATOM 201 C LEU A 13 -6.378 -1.276 4.057 1.00 0.00 C ATOM 202 O LEU A 13 -7.204 -1.481 4.924 1.00 0.00 O ATOM 203 CB LEU A 13 -6.053 0.310 2.151 1.00 0.00 C ATOM 204 CG LEU A 13 -7.490 0.608 1.731 1.00 0.00 C ATOM 205 CD1 LEU A 13 -7.496 1.175 0.310 1.00 0.00 C ATOM 206 CD2 LEU A 13 -8.305 -0.685 1.768 1.00 0.00 C ATOM 0 H LEU A 13 -3.955 0.745 3.368 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.653 0.850 4.153 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.396 1.119 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.703 -0.599 1.661 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.929 1.335 2.414 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.521 1.389 0.008 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.911 2.094 0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.060 0.447 -0.374 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.332 -0.476 1.469 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.867 -1.411 1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.297 -1.091 2.779 1.00 0.00 H new ATOM 218 N LEU A 14 -5.805 -2.265 3.424 1.00 0.00 N ATOM 219 CA LEU A 14 -6.164 -3.669 3.768 1.00 0.00 C ATOM 220 C LEU A 14 -5.323 -4.126 4.961 1.00 0.00 C ATOM 221 O LEU A 14 -5.396 -5.266 5.375 1.00 0.00 O ATOM 222 CB LEU A 14 -5.888 -4.581 2.571 1.00 0.00 C ATOM 223 CG LEU A 14 -7.176 -5.304 2.172 1.00 0.00 C ATOM 224 CD1 LEU A 14 -7.841 -5.893 3.420 1.00 0.00 C ATOM 225 CD2 LEU A 14 -8.133 -4.311 1.510 1.00 0.00 C ATOM 0 H LEU A 14 -5.107 -2.161 2.687 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.223 -3.721 4.022 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.513 -3.994 1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.115 -5.306 2.824 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.939 -6.106 1.473 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.758 -6.408 3.135 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.161 -6.600 3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.077 -5.091 4.119 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.051 -4.825 1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.368 -3.510 2.211 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.663 -3.890 0.622 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.520 -3.275 5.538 1.00 0.00 N TER 240 NH2 A 15