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+ -139:sc= -0.805 (180deg=-2.64!) USER MOD Single : A 2 ASN : amide:sc= -9.1! C(o=-9.1!,f=-9.4!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -120:sc= -0.633 (180deg=-3.53!) 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 -1.155 0.970 -7.127 1.00 0.00 N ATOM 2 CA ILE A 1 -0.102 1.708 -7.881 1.00 0.00 C ATOM 3 C ILE A 1 1.174 0.862 -7.937 1.00 0.00 C ATOM 4 O ILE A 1 1.507 0.290 -8.956 1.00 0.00 O ATOM 5 CB ILE A 1 0.191 3.037 -7.179 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.123 3.772 -6.909 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.079 3.905 -8.072 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.039 4.484 -5.556 1.00 0.00 C ATOM 0 H1 ILE A 1 -2.072 1.091 -7.603 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.914 -0.041 -7.093 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.215 1.344 -6.159 1.00 0.00 H new ATOM 0 HA ILE A 1 -0.449 1.904 -8.895 1.00 0.00 H new ATOM 0 HB ILE A 1 0.702 2.841 -6.237 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.317 4.495 -7.701 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.954 3.067 -6.910 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.286 4.850 -7.570 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.017 3.385 -8.268 1.00 0.00 H new ATOM 0 HG23 ILE A 1 0.568 4.099 -9.015 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.975 5.008 -5.362 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.864 3.750 -4.769 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.218 5.201 -5.572 1.00 0.00 H new ATOM 22 N ASN A 2 1.887 0.777 -6.847 1.00 0.00 N ATOM 23 CA ASN A 2 3.142 -0.032 -6.832 1.00 0.00 C ATOM 24 C ASN A 2 3.655 -0.123 -5.393 1.00 0.00 C ATOM 25 O ASN A 2 3.512 -1.134 -4.735 1.00 0.00 O ATOM 26 CB ASN A 2 4.219 0.617 -7.720 1.00 0.00 C ATOM 27 CG ASN A 2 3.724 1.955 -8.282 1.00 0.00 C ATOM 28 OD1 ASN A 2 3.080 1.991 -9.312 1.00 0.00 O ATOM 29 ND2 ASN A 2 3.998 3.060 -7.645 1.00 0.00 N ATOM 0 H ASN A 2 1.655 1.233 -5.964 1.00 0.00 H new ATOM 0 HA ASN A 2 2.928 -1.027 -7.221 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.129 0.775 -7.141 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.475 -0.055 -8.539 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.672 3.954 -8.011 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.538 3.030 -6.781 1.00 0.00 H new ATOM 36 N TRP A 3 4.244 0.930 -4.894 1.00 0.00 N ATOM 37 CA TRP A 3 4.756 0.902 -3.495 1.00 0.00 C ATOM 38 C TRP A 3 3.886 1.808 -2.618 1.00 0.00 C ATOM 39 O TRP A 3 3.905 1.715 -1.406 1.00 0.00 O ATOM 40 CB TRP A 3 6.210 1.389 -3.471 1.00 0.00 C ATOM 41 CG TRP A 3 6.753 1.306 -2.077 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.474 2.278 -1.469 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.642 0.217 -1.112 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.805 1.854 -0.194 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.317 0.599 0.072 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.025 -1.049 -1.138 1.00 0.00 C ATOM 47 CZ2 TRP A 3 7.387 -0.234 1.179 1.00 0.00 C ATOM 48 CZ3 TRP A 3 6.095 -1.897 -0.018 1.00 0.00 C ATOM 49 CH2 TRP A 3 6.773 -1.488 1.139 1.00 0.00 C ATOM 0 H TRP A 3 4.392 1.807 -5.394 1.00 0.00 H new ATOM 0 HA TRP A 3 4.716 -0.117 -3.110 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.817 0.783 -4.144 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.265 2.416 -3.831 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.746 3.227 -1.907 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.347 2.408 0.469 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.495 -1.370 -2.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.913 0.085 2.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.624 -2.868 -0.049 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.820 -2.141 1.998 1.00 0.00 H new ATOM 60 N LYS A 4 3.112 2.672 -3.219 1.00 0.00 N ATOM 61 CA LYS A 4 2.229 3.568 -2.418 1.00 0.00 C ATOM 62 C LYS A 4 0.798 3.020 -2.445 1.00 0.00 C ATOM 63 O LYS A 4 -0.110 3.580 -1.861 1.00 0.00 O ATOM 64 CB LYS A 4 2.251 4.972 -3.012 1.00 0.00 C ATOM 65 CG LYS A 4 1.914 5.993 -1.922 1.00 0.00 C ATOM 66 CD LYS A 4 3.109 6.924 -1.700 1.00 0.00 C ATOM 67 CE LYS A 4 2.676 8.111 -0.838 1.00 0.00 C ATOM 68 NZ LYS A 4 3.731 9.165 -0.871 1.00 0.00 N ATOM 0 H LYS A 4 3.053 2.796 -4.230 1.00 0.00 H new ATOM 0 HA LYS A 4 2.586 3.609 -1.389 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.234 5.185 -3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.532 5.044 -3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.038 6.573 -2.212 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.664 5.479 -0.994 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.920 6.383 -1.212 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.492 7.277 -2.658 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.733 8.515 -1.205 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.505 7.785 0.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.435 9.971 -0.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.622 8.776 -0.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.873 9.484 -1.851 1.00 0.00 H new ATOM 82 N GLY A 5 0.606 1.904 -3.093 1.00 0.00 N ATOM 83 CA GLY A 5 -0.733 1.265 -3.147 1.00 0.00 C ATOM 84 C GLY A 5 -0.630 -0.047 -2.374 1.00 0.00 C ATOM 85 O GLY A 5 -1.551 -0.835 -2.318 1.00 0.00 O ATOM 0 H GLY A 5 1.337 1.401 -3.596 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.489 1.915 -2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.032 1.083 -4.179 1.00 0.00 H new ATOM 89 N ILE A 6 0.508 -0.268 -1.772 1.00 0.00 N ATOM 90 CA ILE A 6 0.739 -1.495 -0.979 1.00 0.00 C ATOM 91 C ILE A 6 1.405 -1.065 0.334 1.00 0.00 C ATOM 92 O ILE A 6 1.114 -1.587 1.390 1.00 0.00 O ATOM 93 CB ILE A 6 1.641 -2.453 -1.776 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.765 -3.471 -2.515 1.00 0.00 C ATOM 95 CG2 ILE A 6 2.595 -3.197 -0.843 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.064 -3.415 -4.013 1.00 0.00 C ATOM 0 H ILE A 6 1.302 0.371 -1.802 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.192 -2.020 -0.766 1.00 0.00 H new ATOM 0 HB ILE A 6 2.228 -1.872 -2.487 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.955 -4.474 -2.133 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.289 -3.257 -2.336 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.224 -3.869 -1.426 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.223 -2.478 -0.316 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.020 -3.775 -0.120 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.440 -4.140 -4.536 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.851 -2.414 -4.389 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.114 -3.651 -4.183 1.00 0.00 H new ATOM 108 N ALA A 7 2.281 -0.091 0.276 1.00 0.00 N ATOM 109 CA ALA A 7 2.933 0.393 1.523 1.00 0.00 C ATOM 110 C ALA A 7 2.002 1.418 2.178 1.00 0.00 C ATOM 111 O ALA A 7 2.212 1.844 3.297 1.00 0.00 O ATOM 112 CB ALA A 7 4.274 1.052 1.187 1.00 0.00 C ATOM 0 H ALA A 7 2.569 0.385 -0.579 1.00 0.00 H new ATOM 0 HA ALA A 7 3.116 -0.441 2.201 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.746 1.404 2.104 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.924 0.326 0.700 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.107 1.896 0.518 1.00 0.00 H new ATOM 118 N ALA A 8 0.964 1.808 1.479 1.00 0.00 N ATOM 119 CA ALA A 8 0.001 2.797 2.035 1.00 0.00 C ATOM 120 C ALA A 8 -1.406 2.186 2.022 1.00 0.00 C ATOM 121 O ALA A 8 -2.263 2.562 2.797 1.00 0.00 O ATOM 122 CB ALA A 8 0.020 4.063 1.179 1.00 0.00 C ATOM 0 H ALA A 8 0.745 1.478 0.539 1.00 0.00 H new ATOM 0 HA ALA A 8 0.281 3.051 3.057 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.685 4.788 1.586 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.023 4.490 1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.264 3.815 0.156 1.00 0.00 H new ATOM 128 N MET A 9 -1.649 1.238 1.149 1.00 0.00 N ATOM 129 CA MET A 9 -2.993 0.597 1.097 1.00 0.00 C ATOM 130 C MET A 9 -2.910 -0.792 1.740 1.00 0.00 C ATOM 131 O MET A 9 -3.218 -0.964 2.899 1.00 0.00 O ATOM 132 CB MET A 9 -3.453 0.475 -0.357 1.00 0.00 C ATOM 133 CG MET A 9 -4.939 0.111 -0.395 1.00 0.00 C ATOM 134 SD MET A 9 -5.523 0.140 -2.107 1.00 0.00 S ATOM 135 CE MET A 9 -6.851 -1.075 -1.915 1.00 0.00 C ATOM 0 H MET A 9 -0.973 0.883 0.472 1.00 0.00 H new ATOM 0 HA MET A 9 -3.713 1.207 1.642 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.285 1.415 -0.883 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.868 -0.287 -0.872 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.093 -0.878 0.036 1.00 0.00 H new ATOM 0 HG3 MET A 9 -5.512 0.815 0.208 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.669 -1.921 -2.578 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.879 -1.423 -0.882 1.00 0.00 H new ATOM 0 HE3 MET A 9 -7.806 -0.614 -2.169 1.00 0.00 H new ATOM 145 N ALA A 10 -2.477 -1.786 1.011 1.00 0.00 N ATOM 146 CA ALA A 10 -2.360 -3.136 1.617 1.00 0.00 C ATOM 147 C ALA A 10 -1.636 -2.992 2.956 1.00 0.00 C ATOM 148 O ALA A 10 -1.807 -3.784 3.858 1.00 0.00 O ATOM 149 CB ALA A 10 -1.565 -4.054 0.684 1.00 0.00 C ATOM 0 H ALA A 10 -2.202 -1.719 0.031 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.347 -3.573 1.770 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.481 -5.044 1.132 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.079 -4.132 -0.274 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.568 -3.640 0.529 1.00 0.00 H new ATOM 155 N LYS A 11 -0.838 -1.964 3.094 1.00 0.00 N ATOM 156 CA LYS A 11 -0.117 -1.747 4.379 1.00 0.00 C ATOM 157 C LYS A 11 -1.116 -1.211 5.402 1.00 0.00 C ATOM 158 O LYS A 11 -1.154 -1.644 6.535 1.00 0.00 O ATOM 159 CB LYS A 11 1.009 -0.726 4.178 1.00 0.00 C ATOM 160 CG LYS A 11 1.472 -0.183 5.538 1.00 0.00 C ATOM 161 CD LYS A 11 2.018 -1.329 6.397 1.00 0.00 C ATOM 162 CE LYS A 11 1.642 -1.098 7.864 1.00 0.00 C ATOM 163 NZ LYS A 11 2.857 -1.242 8.716 1.00 0.00 N ATOM 0 H LYS A 11 -0.656 -1.267 2.371 1.00 0.00 H new ATOM 0 HA LYS A 11 0.317 -2.684 4.727 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.846 -1.193 3.659 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.661 0.093 3.549 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.242 0.575 5.394 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.640 0.302 6.049 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.612 -2.280 6.053 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.101 -1.389 6.294 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.213 -0.104 7.989 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.881 -1.815 8.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.603 -1.085 9.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.248 -2.199 8.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.569 -0.542 8.426 1.00 0.00 H new ATOM 177 N LYS A 12 -1.927 -0.266 5.009 1.00 0.00 N ATOM 178 CA LYS A 12 -2.926 0.296 5.965 1.00 0.00 C ATOM 179 C LYS A 12 -4.342 -0.086 5.523 1.00 0.00 C ATOM 180 O LYS A 12 -5.089 -0.699 6.261 1.00 0.00 O ATOM 181 CB LYS A 12 -2.797 1.820 6.002 1.00 0.00 C ATOM 182 CG LYS A 12 -2.218 2.248 7.353 1.00 0.00 C ATOM 183 CD LYS A 12 -3.173 1.833 8.476 1.00 0.00 C ATOM 184 CE LYS A 12 -3.907 3.068 9.005 1.00 0.00 C ATOM 185 NZ LYS A 12 -4.763 2.680 10.164 1.00 0.00 N ATOM 0 H LYS A 12 -1.942 0.140 4.073 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.738 -0.111 6.959 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.152 2.161 5.193 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.772 2.282 5.849 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.241 1.788 7.504 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.068 3.327 7.370 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.891 1.101 8.105 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.617 1.354 9.282 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.188 3.829 9.309 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.520 3.505 8.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.262 3.519 10.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.458 1.968 9.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.167 2.282 10.918 1.00 0.00 H new ATOM 199 N LEU A 13 -4.717 0.267 4.325 1.00 0.00 N ATOM 200 CA LEU A 13 -6.082 -0.073 3.832 1.00 0.00 C ATOM 201 C LEU A 13 -6.312 -1.578 3.957 1.00 0.00 C ATOM 202 O LEU A 13 -7.080 -2.031 4.785 1.00 0.00 O ATOM 203 CB LEU A 13 -6.207 0.335 2.365 1.00 0.00 C ATOM 204 CG LEU A 13 -7.569 0.978 2.120 1.00 0.00 C ATOM 205 CD1 LEU A 13 -7.400 2.493 1.990 1.00 0.00 C ATOM 206 CD2 LEU A 13 -8.167 0.421 0.827 1.00 0.00 C ATOM 0 H LEU A 13 -4.134 0.779 3.663 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.824 0.459 4.427 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.413 1.034 2.104 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.087 -0.538 1.724 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.233 0.756 2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.372 2.954 1.815 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.970 2.891 2.909 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.737 2.715 1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.140 0.879 0.650 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.503 0.646 -0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.285 -0.659 0.916 1.00 0.00 H new ATOM 218 N LEU A 14 -5.655 -2.359 3.143 1.00 0.00 N ATOM 219 CA LEU A 14 -5.843 -3.832 3.227 1.00 0.00 C ATOM 220 C LEU A 14 -4.632 -4.448 3.927 1.00 0.00 C ATOM 221 O LEU A 14 -4.232 -5.556 3.627 1.00 0.00 O ATOM 222 CB LEU A 14 -5.980 -4.415 1.818 1.00 0.00 C ATOM 223 CG LEU A 14 -7.425 -4.254 1.338 1.00 0.00 C ATOM 224 CD1 LEU A 14 -7.553 -4.788 -0.091 1.00 0.00 C ATOM 225 CD2 LEU A 14 -8.356 -5.043 2.260 1.00 0.00 C ATOM 0 H LEU A 14 -5.000 -2.042 2.428 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.747 -4.057 3.793 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.300 -3.907 1.135 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.701 -5.469 1.820 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.699 -3.199 1.357 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.582 -4.673 -0.432 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.888 -4.229 -0.749 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.280 -5.843 -0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.386 -4.930 1.921 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.081 -6.097 2.239 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.266 -4.665 3.278 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.030 -3.768 4.866 1.00 0.00 N TER 240 NH2 A 15