USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 62 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.723 7.001 3.313 1.00 0.00 N ATOM 2 CA ALA A 1 1.498 6.186 3.108 1.00 0.00 C ATOM 3 C ALA A 1 1.732 5.099 2.065 1.00 0.00 C ATOM 4 O ALA A 1 2.202 5.374 0.961 1.00 0.00 O ATOM 5 CB ALA A 1 0.337 7.077 2.690 1.00 0.00 C ATOM 0 H1 ALA A 1 2.537 7.734 4.027 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.497 6.388 3.639 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.993 7.453 2.416 1.00 0.00 H new ATOM 0 HA ALA A 1 1.250 5.702 4.052 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.555 6.468 2.543 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.147 7.816 3.468 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.586 7.586 1.759 1.00 0.00 H new ATOM 13 N CYS A 2 1.401 3.862 2.423 1.00 0.00 N ATOM 14 CA CYS A 2 1.571 2.734 1.530 1.00 0.00 C ATOM 15 C CYS A 2 0.352 2.560 0.626 1.00 0.00 C ATOM 16 O CYS A 2 -0.461 3.473 0.484 1.00 0.00 O ATOM 17 CB CYS A 2 1.808 1.474 2.356 1.00 0.00 C ATOM 18 SG CYS A 2 3.388 0.635 2.009 1.00 0.00 S ATOM 0 H CYS A 2 1.011 3.620 3.334 1.00 0.00 H new ATOM 0 HA CYS A 2 2.433 2.917 0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.774 1.735 3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.991 0.775 2.174 1.00 0.00 H new ATOM 23 N LEU A 3 0.234 1.385 0.015 1.00 0.00 N ATOM 24 CA LEU A 3 -0.884 1.096 -0.876 1.00 0.00 C ATOM 25 C LEU A 3 -2.085 0.568 -0.099 1.00 0.00 C ATOM 26 O LEU A 3 -2.035 -0.524 0.466 1.00 0.00 O ATOM 27 CB LEU A 3 -0.473 0.066 -1.929 1.00 0.00 C ATOM 28 CG LEU A 3 -0.120 0.620 -3.311 1.00 0.00 C ATOM 29 CD1 LEU A 3 -1.347 0.608 -4.210 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.460 2.023 -3.206 1.00 0.00 C ATOM 0 H LEU A 3 0.898 0.618 0.121 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.165 2.028 -1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.387 -0.487 -1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.286 -0.650 -2.044 1.00 0.00 H new ATOM 0 HG LEU A 3 0.642 -0.021 -3.754 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.084 1.004 -5.191 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.709 -0.414 -4.317 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.129 1.225 -3.767 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.702 2.392 -4.203 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.271 2.685 -2.741 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.365 1.998 -2.599 1.00 0.00 H new ATOM 42 N PRO A 4 -3.190 1.330 -0.073 1.00 0.00 N ATOM 43 CA PRO A 4 -4.409 0.924 0.630 1.00 0.00 C ATOM 44 C PRO A 4 -4.856 -0.491 0.271 1.00 0.00 C ATOM 45 O PRO A 4 -5.646 -1.099 0.992 1.00 0.00 O ATOM 46 CB PRO A 4 -5.446 1.934 0.139 1.00 0.00 C ATOM 47 CG PRO A 4 -4.655 3.147 -0.199 1.00 0.00 C ATOM 48 CD PRO A 4 -3.344 2.643 -0.732 1.00 0.00 C ATOM 0 HA PRO A 4 -4.264 0.912 1.710 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.986 1.558 -0.730 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.188 2.146 0.908 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.171 3.756 -0.941 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.505 3.774 0.680 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.361 2.548 -1.818 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.524 3.316 -0.484 1.00 0.00 H new ATOM 56 N TRP A 5 -4.373 -1.003 -0.859 1.00 0.00 N ATOM 57 CA TRP A 5 -4.763 -2.335 -1.308 1.00 0.00 C ATOM 58 C TRP A 5 -3.780 -2.902 -2.333 1.00 0.00 C ATOM 59 O TRP A 5 -4.183 -3.618 -3.249 1.00 0.00 O ATOM 60 CB TRP A 5 -6.164 -2.268 -1.923 1.00 0.00 C ATOM 61 CG TRP A 5 -6.463 -0.935 -2.547 1.00 0.00 C ATOM 62 CD1 TRP A 5 -7.368 -0.009 -2.115 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.838 -0.373 -3.707 1.00 0.00 C ATOM 64 NE1 TRP A 5 -7.343 1.092 -2.938 1.00 0.00 N ATOM 65 CE2 TRP A 5 -6.416 0.891 -3.923 1.00 0.00 C ATOM 66 CE3 TRP A 5 -4.848 -0.818 -4.584 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -6.034 1.714 -4.980 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -4.469 -0.001 -5.633 1.00 0.00 C ATOM 69 CH2 TRP A 5 -5.062 1.253 -5.823 1.00 0.00 C ATOM 0 H TRP A 5 -3.718 -0.521 -1.474 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.758 -2.998 -0.443 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.262 -3.048 -2.678 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.905 -2.477 -1.151 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.009 -0.124 -1.254 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -7.922 1.925 -2.831 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -4.386 -1.784 -4.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.490 2.682 -5.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.703 -0.336 -6.317 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -4.745 1.868 -6.652 1.00 0.00 H new ATOM 80 N SER A 6 -2.494 -2.589 -2.184 1.00 0.00 N ATOM 81 CA SER A 6 -1.492 -3.093 -3.126 1.00 0.00 C ATOM 82 C SER A 6 -0.062 -2.964 -2.599 1.00 0.00 C ATOM 83 O SER A 6 0.896 -3.042 -3.369 1.00 0.00 O ATOM 84 CB SER A 6 -1.618 -2.371 -4.469 1.00 0.00 C ATOM 85 OG SER A 6 -1.916 -3.283 -5.512 1.00 0.00 O ATOM 0 H SER A 6 -2.125 -2.001 -1.437 1.00 0.00 H new ATOM 0 HA SER A 6 -1.691 -4.157 -3.256 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.401 -1.616 -4.407 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.688 -1.848 -4.693 1.00 0.00 H new ATOM 0 HG SER A 6 -1.993 -2.797 -6.359 1.00 0.00 H new ATOM 91 N ASP A 7 0.082 -2.794 -1.293 1.00 0.00 N ATOM 92 CA ASP A 7 1.403 -2.686 -0.677 1.00 0.00 C ATOM 93 C ASP A 7 1.282 -2.485 0.829 1.00 0.00 C ATOM 94 O ASP A 7 1.372 -1.361 1.324 1.00 0.00 O ATOM 95 CB ASP A 7 2.222 -1.551 -1.298 1.00 0.00 C ATOM 96 CG ASP A 7 3.700 -1.882 -1.375 1.00 0.00 C ATOM 97 OD1 ASP A 7 4.323 -2.071 -0.310 1.00 0.00 O ATOM 98 OD2 ASP A 7 4.234 -1.953 -2.502 1.00 0.00 O ATOM 0 H ASP A 7 -0.696 -2.728 -0.637 1.00 0.00 H new ATOM 0 HA ASP A 7 1.928 -3.622 -0.866 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.846 -1.341 -2.300 1.00 0.00 H new ATOM 0 HB3 ASP A 7 2.085 -0.644 -0.710 1.00 0.00 H new ATOM 103 N GLY A 8 1.075 -3.580 1.552 1.00 0.00 N ATOM 104 CA GLY A 8 0.941 -3.505 2.995 1.00 0.00 C ATOM 105 C GLY A 8 2.238 -3.125 3.684 1.00 0.00 C ATOM 106 O GLY A 8 2.315 -2.079 4.329 1.00 0.00 O ATOM 0 H GLY A 8 0.997 -4.520 1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.173 -2.774 3.247 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.601 -4.468 3.375 1.00 0.00 H new ATOM 110 N PRO A 9 3.285 -3.960 3.567 1.00 0.00 N ATOM 111 CA PRO A 9 4.585 -3.692 4.193 1.00 0.00 C ATOM 112 C PRO A 9 5.213 -2.396 3.691 1.00 0.00 C ATOM 113 O PRO A 9 5.381 -2.201 2.487 1.00 0.00 O ATOM 114 CB PRO A 9 5.444 -4.896 3.788 1.00 0.00 C ATOM 115 CG PRO A 9 4.750 -5.493 2.612 1.00 0.00 C ATOM 116 CD PRO A 9 3.287 -5.228 2.819 1.00 0.00 C ATOM 0 HA PRO A 9 4.494 -3.567 5.272 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.458 -4.588 3.532 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.525 -5.614 4.604 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.100 -5.044 1.683 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.947 -6.563 2.544 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.755 -5.139 1.872 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.807 -6.029 3.381 1.00 0.00 H new ATOM 124 N CYS A 10 5.557 -1.513 4.623 1.00 0.00 N ATOM 125 CA CYS A 10 6.167 -0.234 4.277 1.00 0.00 C ATOM 126 C CYS A 10 7.406 0.024 5.129 1.00 0.00 C ATOM 127 O CYS A 10 8.527 -0.069 4.586 1.00 0.00 O ATOM 128 CB CYS A 10 5.157 0.902 4.459 1.00 0.00 C ATOM 129 SG CYS A 10 4.770 1.806 2.926 1.00 0.00 S ATOM 130 OXT CYS A 10 7.245 0.317 6.333 1.00 0.00 O ATOM 0 H CYS A 10 5.424 -1.660 5.624 1.00 0.00 H new ATOM 0 HA CYS A 10 6.471 -0.273 3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.234 0.491 4.869 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.547 1.606 5.195 1.00 0.00 H new TER 135 CYS A 10