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 -160:sc= -1.32 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.216 6.089 1.386 1.00 0.00 N ATOM 2 CA ALA A 1 2.802 5.810 1.746 1.00 0.00 C ATOM 3 C ALA A 1 2.364 4.444 1.225 1.00 0.00 C ATOM 4 O ALA A 1 1.445 4.345 0.412 1.00 0.00 O ATOM 5 CB ALA A 1 1.893 6.902 1.199 1.00 0.00 C ATOM 0 H1 ALA A 1 4.489 7.023 1.752 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.831 5.361 1.803 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.319 6.078 0.351 1.00 0.00 H new ATOM 0 HA ALA A 1 2.724 5.798 2.833 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.860 6.685 1.470 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.185 7.864 1.621 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.983 6.940 0.113 1.00 0.00 H new ATOM 13 N CYS A 2 3.042 3.395 1.693 1.00 0.00 N ATOM 14 CA CYS A 2 2.753 2.025 1.286 1.00 0.00 C ATOM 15 C CYS A 2 1.256 1.809 1.065 1.00 0.00 C ATOM 16 O CYS A 2 0.433 2.211 1.888 1.00 0.00 O ATOM 17 CB CYS A 2 3.262 1.026 2.336 1.00 0.00 C ATOM 18 SG CYS A 2 4.039 1.752 3.823 1.00 0.00 S ATOM 0 H CYS A 2 3.806 3.474 2.364 1.00 0.00 H new ATOM 0 HA CYS A 2 3.272 1.854 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.424 0.406 2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.985 0.365 1.859 1.00 0.00 H new ATOM 23 N LEU A 3 0.911 1.170 -0.049 1.00 0.00 N ATOM 24 CA LEU A 3 -0.484 0.897 -0.378 1.00 0.00 C ATOM 25 C LEU A 3 -1.194 0.198 0.783 1.00 0.00 C ATOM 26 O LEU A 3 -0.944 -0.976 1.055 1.00 0.00 O ATOM 27 CB LEU A 3 -0.568 0.027 -1.634 1.00 0.00 C ATOM 28 CG LEU A 3 -0.365 0.757 -2.969 1.00 0.00 C ATOM 29 CD1 LEU A 3 -1.707 1.105 -3.592 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.481 2.012 -2.791 1.00 0.00 C ATOM 0 H LEU A 3 1.580 0.831 -0.740 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.981 1.849 -0.564 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.179 -0.763 -1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.544 -0.458 -1.652 1.00 0.00 H new ATOM 0 HG LEU A 3 0.170 0.085 -3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.546 1.622 -4.538 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.273 0.191 -3.770 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.265 1.752 -2.915 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.606 2.506 -3.755 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.016 2.690 -2.097 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.458 1.739 -2.394 1.00 0.00 H new ATOM 42 N PRO A 4 -2.089 0.913 1.487 1.00 0.00 N ATOM 43 CA PRO A 4 -2.831 0.354 2.623 1.00 0.00 C ATOM 44 C PRO A 4 -3.523 -0.963 2.287 1.00 0.00 C ATOM 45 O PRO A 4 -3.828 -1.758 3.177 1.00 0.00 O ATOM 46 CB PRO A 4 -3.872 1.431 2.929 1.00 0.00 C ATOM 47 CG PRO A 4 -3.257 2.697 2.446 1.00 0.00 C ATOM 48 CD PRO A 4 -2.449 2.323 1.236 1.00 0.00 C ATOM 0 HA PRO A 4 -2.170 0.121 3.458 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.814 1.228 2.419 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.091 1.479 3.996 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.021 3.432 2.194 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.626 3.144 3.215 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.026 2.433 0.318 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.564 2.951 1.134 1.00 0.00 H new ATOM 56 N TRP A 5 -3.783 -1.185 1.003 1.00 0.00 N ATOM 57 CA TRP A 5 -4.456 -2.402 0.563 1.00 0.00 C ATOM 58 C TRP A 5 -3.866 -2.925 -0.744 1.00 0.00 C ATOM 59 O TRP A 5 -4.557 -3.577 -1.527 1.00 0.00 O ATOM 60 CB TRP A 5 -5.952 -2.133 0.383 1.00 0.00 C ATOM 61 CG TRP A 5 -6.242 -0.785 -0.205 1.00 0.00 C ATOM 62 CD1 TRP A 5 -5.988 -0.378 -1.482 1.00 0.00 C ATOM 63 CD2 TRP A 5 -6.830 0.337 0.465 1.00 0.00 C ATOM 64 NE1 TRP A 5 -6.386 0.926 -1.650 1.00 0.00 N ATOM 65 CE2 TRP A 5 -6.905 1.387 -0.470 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.302 0.554 1.762 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -7.433 2.634 -0.148 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.825 1.794 2.081 1.00 0.00 C ATOM 69 CH2 TRP A 5 -7.887 2.820 1.129 1.00 0.00 C ATOM 0 H TRP A 5 -3.539 -0.541 0.251 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.308 -3.163 1.329 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.378 -2.903 -0.261 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.448 -2.215 1.350 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -5.539 -0.992 -2.249 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -6.308 1.463 -2.513 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.259 -0.232 2.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -7.482 3.426 -0.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.192 1.974 3.081 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -8.302 3.777 1.409 1.00 0.00 H new ATOM 80 N SER A 6 -2.590 -2.637 -0.979 1.00 0.00 N ATOM 81 CA SER A 6 -1.924 -3.081 -2.192 1.00 0.00 C ATOM 82 C SER A 6 -0.407 -3.120 -1.993 1.00 0.00 C ATOM 83 O SER A 6 0.074 -3.471 -0.916 1.00 0.00 O ATOM 84 CB SER A 6 -2.304 -2.162 -3.358 1.00 0.00 C ATOM 85 OG SER A 6 -3.599 -1.615 -3.176 1.00 0.00 O ATOM 0 H SER A 6 -2.000 -2.099 -0.345 1.00 0.00 H new ATOM 0 HA SER A 6 -2.252 -4.094 -2.427 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.574 -1.357 -3.443 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.271 -2.722 -4.292 1.00 0.00 H new ATOM 0 HG SER A 6 -3.947 -1.305 -4.038 1.00 0.00 H new ATOM 91 N ASP A 7 0.336 -2.769 -3.036 1.00 0.00 N ATOM 92 CA ASP A 7 1.793 -2.771 -2.986 1.00 0.00 C ATOM 93 C ASP A 7 2.314 -1.840 -1.897 1.00 0.00 C ATOM 94 O ASP A 7 2.672 -0.692 -2.163 1.00 0.00 O ATOM 95 CB ASP A 7 2.369 -2.359 -4.342 1.00 0.00 C ATOM 96 CG ASP A 7 3.882 -2.461 -4.383 1.00 0.00 C ATOM 97 OD1 ASP A 7 4.542 -1.836 -3.526 1.00 0.00 O ATOM 98 OD2 ASP A 7 4.406 -3.165 -5.272 1.00 0.00 O ATOM 0 H ASP A 7 -0.051 -2.477 -3.934 1.00 0.00 H new ATOM 0 HA ASP A 7 2.116 -3.785 -2.749 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.944 -2.991 -5.121 1.00 0.00 H new ATOM 0 HB3 ASP A 7 2.071 -1.335 -4.564 1.00 0.00 H new ATOM 103 N GLY A 8 2.354 -2.344 -0.670 1.00 0.00 N ATOM 104 CA GLY A 8 2.836 -1.547 0.444 1.00 0.00 C ATOM 105 C GLY A 8 2.405 -2.102 1.790 1.00 0.00 C ATOM 106 O GLY A 8 1.233 -2.003 2.154 1.00 0.00 O ATOM 0 H GLY A 8 2.062 -3.290 -0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.924 -1.499 0.407 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.468 -0.526 0.342 1.00 0.00 H new ATOM 110 N PRO A 9 3.336 -2.693 2.562 1.00 0.00 N ATOM 111 CA PRO A 9 3.026 -3.256 3.878 1.00 0.00 C ATOM 112 C PRO A 9 2.924 -2.183 4.958 1.00 0.00 C ATOM 113 O PRO A 9 3.621 -2.239 5.972 1.00 0.00 O ATOM 114 CB PRO A 9 4.217 -4.173 4.145 1.00 0.00 C ATOM 115 CG PRO A 9 5.353 -3.525 3.431 1.00 0.00 C ATOM 116 CD PRO A 9 4.762 -2.858 2.215 1.00 0.00 C ATOM 0 HA PRO A 9 2.062 -3.764 3.895 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.418 -4.262 5.213 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.035 -5.180 3.770 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.850 -2.796 4.071 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.103 -4.262 3.144 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.238 -1.898 2.014 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.888 -3.470 1.322 1.00 0.00 H new ATOM 124 N CYS A 10 2.052 -1.204 4.734 1.00 0.00 N ATOM 125 CA CYS A 10 1.861 -0.118 5.688 1.00 0.00 C ATOM 126 C CYS A 10 0.924 -0.543 6.815 1.00 0.00 C ATOM 127 O CYS A 10 0.449 0.344 7.555 1.00 0.00 O ATOM 128 CB CYS A 10 1.301 1.118 4.977 1.00 0.00 C ATOM 129 SG CYS A 10 2.473 2.510 4.870 1.00 0.00 S ATOM 130 OXT CYS A 10 0.672 -1.759 6.947 1.00 0.00 O ATOM 0 H CYS A 10 1.467 -1.141 3.901 1.00 0.00 H new ATOM 0 HA CYS A 10 2.830 0.129 6.122 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.995 0.837 3.969 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.405 1.451 5.501 1.00 0.00 H new TER 135 CYS A 10