USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 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 Set 1.1: A 1 ILE N :NH3+ 162:sc= -1.09 (180deg=-2.05!) USER MOD Set 1.2: A 4 LYS NZ :NH3+ 156:sc= -0.0126 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -2.13! C(o=-2.1!,f=-2.3!) USER MOD Single : A 9 MET CE :methyl 145:sc= -0.344 (180deg=-2.88!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.278) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.492 3.661 -7.559 1.00 0.00 N ATOM 2 CA ILE A 1 0.352 2.334 -8.222 1.00 0.00 C ATOM 3 C ILE A 1 1.704 1.619 -8.225 1.00 0.00 C ATOM 4 O ILE A 1 2.003 0.844 -9.111 1.00 0.00 O ATOM 5 CB ILE A 1 -0.120 2.523 -9.664 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.631 3.720 -10.290 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.638 2.743 -9.682 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.293 4.936 -10.449 1.00 0.00 C ATOM 0 H1 ILE A 1 -0.315 4.265 -7.817 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.513 3.533 -6.527 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.376 4.113 -7.870 1.00 0.00 H new ATOM 0 HA ILE A 1 -0.379 1.737 -7.676 1.00 0.00 H new ATOM 0 HB ILE A 1 0.099 1.633 -10.254 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.482 3.986 -9.663 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.030 3.433 -11.263 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.974 2.878 -10.710 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.136 1.876 -9.248 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.884 3.632 -9.101 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.265 5.761 -10.892 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.130 4.675 -11.097 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.671 5.236 -9.472 1.00 0.00 H new ATOM 22 N ASN A 2 2.525 1.874 -7.241 1.00 0.00 N ATOM 23 CA ASN A 2 3.855 1.204 -7.195 1.00 0.00 C ATOM 24 C ASN A 2 4.293 1.017 -5.735 1.00 0.00 C ATOM 25 O ASN A 2 4.681 -0.060 -5.331 1.00 0.00 O ATOM 26 CB ASN A 2 4.890 2.054 -7.956 1.00 0.00 C ATOM 27 CG ASN A 2 5.456 3.151 -7.047 1.00 0.00 C ATOM 28 OD1 ASN A 2 6.516 2.991 -6.472 1.00 0.00 O ATOM 29 ND2 ASN A 2 4.792 4.263 -6.889 1.00 0.00 N ATOM 0 H ASN A 2 2.332 2.514 -6.471 1.00 0.00 H new ATOM 0 HA ASN A 2 3.783 0.225 -7.669 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.699 1.418 -8.315 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.425 2.504 -8.833 1.00 0.00 H new ATOM 0 HD21 ASN A 2 5.162 4.996 -6.284 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.903 4.399 -7.370 1.00 0.00 H new ATOM 36 N TRP A 3 4.247 2.058 -4.946 1.00 0.00 N ATOM 37 CA TRP A 3 4.677 1.927 -3.522 1.00 0.00 C ATOM 38 C TRP A 3 3.609 2.502 -2.586 1.00 0.00 C ATOM 39 O TRP A 3 3.606 2.227 -1.403 1.00 0.00 O ATOM 40 CB TRP A 3 5.993 2.682 -3.326 1.00 0.00 C ATOM 41 CG TRP A 3 6.521 2.441 -1.946 1.00 0.00 C ATOM 42 CD1 TRP A 3 6.968 3.405 -1.108 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.671 1.180 -1.229 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.380 2.817 0.072 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.216 1.452 0.047 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.389 -0.162 -1.554 1.00 0.00 C ATOM 47 CZ2 TRP A 3 7.476 0.442 0.963 1.00 0.00 C ATOM 48 CZ3 TRP A 3 6.651 -1.185 -0.627 1.00 0.00 C ATOM 49 CH2 TRP A 3 7.192 -0.883 0.630 1.00 0.00 C ATOM 0 H TRP A 3 3.932 2.988 -5.223 1.00 0.00 H new ATOM 0 HA TRP A 3 4.815 0.872 -3.285 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.723 2.355 -4.066 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.836 3.749 -3.483 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.998 4.462 -1.326 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.760 3.333 0.866 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.970 -0.405 -2.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.896 0.681 1.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.434 -2.211 -0.885 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.389 -1.674 1.339 1.00 0.00 H new ATOM 60 N LYS A 4 2.701 3.292 -3.091 1.00 0.00 N ATOM 61 CA LYS A 4 1.648 3.856 -2.198 1.00 0.00 C ATOM 62 C LYS A 4 0.410 2.958 -2.232 1.00 0.00 C ATOM 63 O LYS A 4 -0.541 3.163 -1.507 1.00 0.00 O ATOM 64 CB LYS A 4 1.273 5.263 -2.652 1.00 0.00 C ATOM 65 CG LYS A 4 1.269 5.335 -4.179 1.00 0.00 C ATOM 66 CD LYS A 4 0.491 6.573 -4.626 1.00 0.00 C ATOM 67 CE LYS A 4 1.301 7.331 -5.678 1.00 0.00 C ATOM 68 NZ LYS A 4 0.977 6.799 -7.033 1.00 0.00 N ATOM 0 H LYS A 4 2.642 3.569 -4.071 1.00 0.00 H new ATOM 0 HA LYS A 4 2.035 3.903 -1.180 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.290 5.529 -2.264 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.982 5.986 -2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.291 5.379 -4.555 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.814 4.436 -4.595 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.475 6.280 -5.037 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.291 7.219 -3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.074 8.396 -5.630 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.367 7.223 -5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.179 7.526 -7.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.556 5.956 -7.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.030 6.544 -7.074 1.00 0.00 H new ATOM 82 N GLY A 5 0.431 1.942 -3.045 1.00 0.00 N ATOM 83 CA GLY A 5 -0.720 1.003 -3.107 1.00 0.00 C ATOM 84 C GLY A 5 -0.253 -0.329 -2.526 1.00 0.00 C ATOM 85 O GLY A 5 -0.877 -1.358 -2.694 1.00 0.00 O ATOM 0 H GLY A 5 1.202 1.720 -3.674 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.565 1.394 -2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.057 0.876 -4.136 1.00 0.00 H new ATOM 89 N ILE A 6 0.858 -0.300 -1.844 1.00 0.00 N ATOM 90 CA ILE A 6 1.417 -1.532 -1.236 1.00 0.00 C ATOM 91 C ILE A 6 1.976 -1.168 0.143 1.00 0.00 C ATOM 92 O ILE A 6 1.829 -1.906 1.099 1.00 0.00 O ATOM 93 CB ILE A 6 2.524 -2.076 -2.151 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.914 -3.057 -3.156 1.00 0.00 C ATOM 95 CG2 ILE A 6 3.589 -2.804 -1.330 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.672 -2.346 -4.488 1.00 0.00 C ATOM 0 H ILE A 6 1.409 0.543 -1.682 1.00 0.00 H new ATOM 0 HA ILE A 6 0.653 -2.301 -1.122 1.00 0.00 H new ATOM 0 HB ILE A 6 2.988 -1.239 -2.674 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.582 -3.906 -3.302 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.975 -3.453 -2.768 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.365 -3.183 -1.995 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.031 -2.113 -0.613 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.131 -3.637 -0.796 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.238 -3.047 -5.201 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.987 -1.512 -4.336 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.619 -1.972 -4.878 1.00 0.00 H new ATOM 108 N ALA A 7 2.598 -0.021 0.265 1.00 0.00 N ATOM 109 CA ALA A 7 3.134 0.393 1.590 1.00 0.00 C ATOM 110 C ALA A 7 2.095 1.285 2.270 1.00 0.00 C ATOM 111 O ALA A 7 2.250 1.692 3.404 1.00 0.00 O ATOM 112 CB ALA A 7 4.435 1.175 1.405 1.00 0.00 C ATOM 0 H ALA A 7 2.755 0.641 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 7 3.338 -0.487 2.200 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.821 1.475 2.379 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.169 0.546 0.901 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.243 2.063 0.802 1.00 0.00 H new ATOM 118 N ALA A 8 1.034 1.584 1.572 1.00 0.00 N ATOM 119 CA ALA A 8 -0.034 2.442 2.145 1.00 0.00 C ATOM 120 C ALA A 8 -1.385 1.747 1.960 1.00 0.00 C ATOM 121 O ALA A 8 -2.320 1.989 2.695 1.00 0.00 O ATOM 122 CB ALA A 8 -0.050 3.790 1.423 1.00 0.00 C ATOM 0 H ALA A 8 0.862 1.265 0.618 1.00 0.00 H new ATOM 0 HA ALA A 8 0.155 2.605 3.206 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.834 4.419 1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.915 4.281 1.548 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.242 3.632 0.362 1.00 0.00 H new ATOM 128 N MET A 9 -1.491 0.878 0.984 1.00 0.00 N ATOM 129 CA MET A 9 -2.769 0.156 0.757 1.00 0.00 C ATOM 130 C MET A 9 -2.735 -1.154 1.545 1.00 0.00 C ATOM 131 O MET A 9 -2.987 -1.182 2.729 1.00 0.00 O ATOM 132 CB MET A 9 -2.929 -0.141 -0.737 1.00 0.00 C ATOM 133 CG MET A 9 -4.187 -0.983 -0.960 1.00 0.00 C ATOM 134 SD MET A 9 -5.354 -0.070 -2.003 1.00 0.00 S ATOM 135 CE MET A 9 -4.253 0.165 -3.418 1.00 0.00 C ATOM 0 H MET A 9 -0.740 0.641 0.335 1.00 0.00 H new ATOM 0 HA MET A 9 -3.609 0.766 1.089 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.998 0.791 -1.298 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.053 -0.672 -1.109 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.924 -1.929 -1.433 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.650 -1.223 -0.003 1.00 0.00 H new ATOM 0 HE1 MET A 9 -4.831 0.119 -4.341 1.00 0.00 H new ATOM 0 HE2 MET A 9 -3.767 1.138 -3.343 1.00 0.00 H new ATOM 0 HE3 MET A 9 -3.496 -0.619 -3.424 1.00 0.00 H new ATOM 145 N ALA A 10 -2.411 -2.244 0.905 1.00 0.00 N ATOM 146 CA ALA A 10 -2.347 -3.533 1.634 1.00 0.00 C ATOM 147 C ALA A 10 -1.614 -3.315 2.960 1.00 0.00 C ATOM 148 O ALA A 10 -1.832 -4.022 3.922 1.00 0.00 O ATOM 149 CB ALA A 10 -1.590 -4.567 0.792 1.00 0.00 C ATOM 0 H ALA A 10 -2.189 -2.294 -0.089 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.356 -3.900 1.824 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.545 -5.513 1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.108 -4.714 -0.156 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.578 -4.210 0.601 1.00 0.00 H new ATOM 155 N LYS A 11 -0.755 -2.329 3.024 1.00 0.00 N ATOM 156 CA LYS A 11 -0.029 -2.070 4.296 1.00 0.00 C ATOM 157 C LYS A 11 -0.975 -1.373 5.275 1.00 0.00 C ATOM 158 O LYS A 11 -1.048 -1.722 6.437 1.00 0.00 O ATOM 159 CB LYS A 11 1.186 -1.177 4.026 1.00 0.00 C ATOM 160 CG LYS A 11 2.453 -1.884 4.514 1.00 0.00 C ATOM 161 CD LYS A 11 2.455 -1.927 6.045 1.00 0.00 C ATOM 162 CE LYS A 11 3.792 -2.482 6.542 1.00 0.00 C ATOM 163 NZ LYS A 11 3.705 -3.965 6.651 1.00 0.00 N ATOM 0 H LYS A 11 -0.529 -1.699 2.255 1.00 0.00 H new ATOM 0 HA LYS A 11 0.313 -3.013 4.723 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.264 -0.962 2.960 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.070 -0.221 4.537 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.496 -2.896 4.111 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.337 -1.359 4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.293 -0.927 6.447 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.636 -2.551 6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.591 -2.204 5.855 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.040 -2.049 7.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.613 -4.342 6.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.953 -4.220 7.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.488 -4.370 5.718 1.00 0.00 H new ATOM 177 N LYS A 12 -1.703 -0.389 4.818 1.00 0.00 N ATOM 178 CA LYS A 12 -2.643 0.323 5.733 1.00 0.00 C ATOM 179 C LYS A 12 -4.093 0.111 5.276 1.00 0.00 C ATOM 180 O LYS A 12 -4.954 -0.238 6.060 1.00 0.00 O ATOM 181 CB LYS A 12 -2.316 1.818 5.728 1.00 0.00 C ATOM 182 CG LYS A 12 -1.544 2.174 7.000 1.00 0.00 C ATOM 183 CD LYS A 12 -2.501 2.774 8.031 1.00 0.00 C ATOM 184 CE LYS A 12 -1.717 3.662 8.998 1.00 0.00 C ATOM 185 NZ LYS A 12 -0.616 2.871 9.613 1.00 0.00 N ATOM 0 H LYS A 12 -1.688 -0.049 3.857 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.531 -0.076 6.741 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.724 2.069 4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.235 2.402 5.671 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.066 1.284 7.408 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.751 2.885 6.769 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.273 3.357 7.530 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.007 1.979 8.579 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.309 4.523 8.469 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.379 4.048 9.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.280 3.353 10.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.966 1.924 9.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.169 2.783 8.936 1.00 0.00 H new ATOM 199 N LEU A 13 -4.373 0.334 4.019 1.00 0.00 N ATOM 200 CA LEU A 13 -5.768 0.161 3.515 1.00 0.00 C ATOM 201 C LEU A 13 -6.263 -1.255 3.817 1.00 0.00 C ATOM 202 O LEU A 13 -7.151 -1.444 4.625 1.00 0.00 O ATOM 203 CB LEU A 13 -5.797 0.401 2.005 1.00 0.00 C ATOM 204 CG LEU A 13 -7.218 0.750 1.554 1.00 0.00 C ATOM 205 CD1 LEU A 13 -7.781 1.866 2.436 1.00 0.00 C ATOM 206 CD2 LEU A 13 -7.177 1.229 0.101 1.00 0.00 C ATOM 0 H LEU A 13 -3.694 0.629 3.317 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.419 0.879 4.013 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.115 1.211 1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.449 -0.489 1.481 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.853 -0.132 1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.792 2.111 2.111 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.804 1.533 3.474 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.149 2.750 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.185 1.480 -0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.541 2.111 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.775 0.438 -0.532 1.00 0.00 H new ATOM 218 N LEU A 14 -5.710 -2.257 3.183 1.00 0.00 N ATOM 219 CA LEU A 14 -6.183 -3.644 3.464 1.00 0.00 C ATOM 220 C LEU A 14 -6.045 -3.932 4.959 1.00 0.00 C ATOM 221 O LEU A 14 -6.623 -4.872 5.469 1.00 0.00 O ATOM 222 CB LEU A 14 -5.351 -4.653 2.673 1.00 0.00 C ATOM 223 CG LEU A 14 -6.034 -6.021 2.704 1.00 0.00 C ATOM 224 CD1 LEU A 14 -6.062 -6.614 1.293 1.00 0.00 C ATOM 225 CD2 LEU A 14 -5.255 -6.955 3.633 1.00 0.00 C ATOM 0 H LEU A 14 -4.963 -2.177 2.493 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.228 -3.733 3.165 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.236 -4.316 1.643 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.350 -4.726 3.098 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.055 -5.909 3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.549 -7.589 1.318 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.615 -5.949 0.630 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.042 -6.727 0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.739 -7.931 3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.235 -7.065 3.266 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.235 -6.535 4.638 1.00 0.00 H new HETATM 237 N NH2 A 15 -5.301 -3.150 5.689 1.00 0.00 N TER 240 NH2 A 15