USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 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+ -165:sc= 1.19 (180deg=0.847) USER MOD Single : A 6 SER OG : rot 4:sc= 0.496 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.605 -0.210 4.896 1.00 0.00 N ATOM 2 CA ALA A 1 0.389 0.378 4.277 1.00 0.00 C ATOM 3 C ALA A 1 0.736 1.609 3.444 1.00 0.00 C ATOM 4 O ALA A 1 0.240 2.706 3.702 1.00 0.00 O ATOM 5 CB ALA A 1 -0.626 0.736 5.353 1.00 0.00 C ATOM 0 H1 ALA A 1 1.391 -1.169 5.238 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.367 -0.256 4.189 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.909 0.383 5.695 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.048 -0.366 3.611 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.513 1.166 4.888 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.905 -0.162 5.904 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.188 1.461 6.039 1.00 0.00 H new ATOM 13 N CYS A 2 1.596 1.423 2.446 1.00 0.00 N ATOM 14 CA CYS A 2 2.012 2.512 1.584 1.00 0.00 C ATOM 15 C CYS A 2 1.283 2.481 0.244 1.00 0.00 C ATOM 16 O CYS A 2 1.657 3.182 -0.696 1.00 0.00 O ATOM 17 CB CYS A 2 3.517 2.427 1.372 1.00 0.00 C ATOM 18 SG CYS A 2 4.440 3.900 1.918 1.00 0.00 S ATOM 0 H CYS A 2 2.017 0.522 2.218 1.00 0.00 H new ATOM 0 HA CYS A 2 1.757 3.455 2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.898 1.556 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.713 2.263 0.313 1.00 0.00 H new ATOM 23 N LEU A 3 0.237 1.673 0.170 1.00 0.00 N ATOM 24 CA LEU A 3 -0.558 1.554 -1.052 1.00 0.00 C ATOM 25 C LEU A 3 -1.979 1.077 -0.738 1.00 0.00 C ATOM 26 O LEU A 3 -2.166 0.061 -0.071 1.00 0.00 O ATOM 27 CB LEU A 3 0.106 0.594 -2.054 1.00 0.00 C ATOM 28 CG LEU A 3 1.463 0.019 -1.632 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.667 -1.359 -2.243 1.00 0.00 C ATOM 30 CD2 LEU A 3 2.593 0.956 -2.039 1.00 0.00 C ATOM 0 H LEU A 3 -0.085 1.087 0.940 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.613 2.545 -1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.576 -0.235 -2.240 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.234 1.119 -3.000 1.00 0.00 H new ATOM 0 HG LEU A 3 1.474 -0.078 -0.546 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.635 -1.754 -1.934 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.877 -2.028 -1.903 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.636 -1.283 -3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.548 0.530 -1.731 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.586 1.086 -3.121 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.455 1.924 -1.557 1.00 0.00 H new ATOM 42 N PRO A 4 -3.007 1.805 -1.217 1.00 0.00 N ATOM 43 CA PRO A 4 -4.410 1.443 -0.977 1.00 0.00 C ATOM 44 C PRO A 4 -4.734 0.024 -1.435 1.00 0.00 C ATOM 45 O PRO A 4 -5.086 -0.835 -0.627 1.00 0.00 O ATOM 46 CB PRO A 4 -5.195 2.462 -1.807 1.00 0.00 C ATOM 47 CG PRO A 4 -4.269 3.617 -1.971 1.00 0.00 C ATOM 48 CD PRO A 4 -2.886 3.032 -2.025 1.00 0.00 C ATOM 0 HA PRO A 4 -4.653 1.462 0.085 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.484 2.047 -2.773 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.113 2.760 -1.301 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.494 4.172 -2.882 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.365 4.316 -1.140 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.582 2.812 -3.048 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.144 3.715 -1.612 1.00 0.00 H new ATOM 56 N TRP A 5 -4.616 -0.214 -2.739 1.00 0.00 N ATOM 57 CA TRP A 5 -4.900 -1.529 -3.309 1.00 0.00 C ATOM 58 C TRP A 5 -4.098 -2.623 -2.607 1.00 0.00 C ATOM 59 O TRP A 5 -4.483 -3.791 -2.620 1.00 0.00 O ATOM 60 CB TRP A 5 -4.594 -1.541 -4.810 1.00 0.00 C ATOM 61 CG TRP A 5 -3.356 -0.780 -5.181 1.00 0.00 C ATOM 62 CD1 TRP A 5 -2.097 -0.974 -4.692 1.00 0.00 C ATOM 63 CD2 TRP A 5 -3.262 0.299 -6.119 1.00 0.00 C ATOM 64 NE1 TRP A 5 -1.224 -0.085 -5.271 1.00 0.00 N ATOM 65 CE2 TRP A 5 -1.915 0.708 -6.150 1.00 0.00 C ATOM 66 CE3 TRP A 5 -4.185 0.958 -6.936 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -1.471 1.745 -6.967 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -3.742 1.988 -7.746 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.396 2.372 -7.756 1.00 0.00 C ATOM 0 H TRP A 5 -4.326 0.487 -3.421 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.960 -1.732 -3.159 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.487 -2.574 -5.141 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.443 -1.120 -5.348 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.826 -1.718 -3.957 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.224 -0.025 -5.078 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -5.225 0.668 -6.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.433 2.044 -6.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.446 2.505 -8.381 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.081 3.180 -8.400 1.00 0.00 H new ATOM 80 N SER A 6 -2.985 -2.238 -1.990 1.00 0.00 N ATOM 81 CA SER A 6 -2.137 -3.188 -1.281 1.00 0.00 C ATOM 82 C SER A 6 -1.314 -2.473 -0.218 1.00 0.00 C ATOM 83 O SER A 6 -0.442 -1.666 -0.537 1.00 0.00 O ATOM 84 CB SER A 6 -1.214 -3.914 -2.260 1.00 0.00 C ATOM 85 OG SER A 6 -1.955 -4.740 -3.142 1.00 0.00 O ATOM 0 H SER A 6 -2.650 -1.275 -1.967 1.00 0.00 H new ATOM 0 HA SER A 6 -2.777 -3.923 -0.793 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.642 -3.185 -2.834 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.496 -4.519 -1.707 1.00 0.00 H new ATOM 0 HG SER A 6 -2.913 -4.624 -2.971 1.00 0.00 H new ATOM 91 N ASP A 7 -1.607 -2.764 1.047 1.00 0.00 N ATOM 92 CA ASP A 7 -0.902 -2.139 2.167 1.00 0.00 C ATOM 93 C ASP A 7 0.597 -2.017 1.891 1.00 0.00 C ATOM 94 O ASP A 7 1.072 -0.960 1.473 1.00 0.00 O ATOM 95 CB ASP A 7 -1.140 -2.922 3.465 1.00 0.00 C ATOM 96 CG ASP A 7 -1.353 -4.408 3.233 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.611 -4.993 2.416 1.00 0.00 O ATOM 98 OD2 ASP A 7 -2.261 -4.983 3.868 1.00 0.00 O ATOM 0 H ASP A 7 -2.329 -3.429 1.324 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.305 -1.133 2.284 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.286 -2.782 4.128 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.011 -2.511 3.976 1.00 0.00 H new ATOM 103 N GLY A 8 1.335 -3.101 2.121 1.00 0.00 N ATOM 104 CA GLY A 8 2.769 -3.089 1.888 1.00 0.00 C ATOM 105 C GLY A 8 3.498 -2.094 2.776 1.00 0.00 C ATOM 106 O GLY A 8 3.073 -0.946 2.902 1.00 0.00 O ATOM 0 H GLY A 8 0.965 -3.987 2.465 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.170 -4.087 2.062 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.961 -2.846 0.843 1.00 0.00 H new ATOM 110 N PRO A 9 4.611 -2.505 3.411 1.00 0.00 N ATOM 111 CA PRO A 9 5.387 -1.625 4.289 1.00 0.00 C ATOM 112 C PRO A 9 6.203 -0.601 3.507 1.00 0.00 C ATOM 113 O PRO A 9 6.886 -0.944 2.541 1.00 0.00 O ATOM 114 CB PRO A 9 6.310 -2.593 5.029 1.00 0.00 C ATOM 115 CG PRO A 9 6.493 -3.730 4.086 1.00 0.00 C ATOM 116 CD PRO A 9 5.200 -3.856 3.324 1.00 0.00 C ATOM 0 HA PRO A 9 4.748 -1.036 4.947 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.263 -2.124 5.274 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.867 -2.924 5.968 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.327 -3.544 3.409 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.719 -4.650 4.625 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.372 -4.152 2.289 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.546 -4.608 3.766 1.00 0.00 H new ATOM 124 N CYS A 10 6.127 0.656 3.929 1.00 0.00 N ATOM 125 CA CYS A 10 6.859 1.730 3.268 1.00 0.00 C ATOM 126 C CYS A 10 8.360 1.465 3.299 1.00 0.00 C ATOM 127 O CYS A 10 8.883 1.148 4.388 1.00 0.00 O ATOM 128 CB CYS A 10 6.553 3.072 3.936 1.00 0.00 C ATOM 129 SG CYS A 10 4.794 3.546 3.886 1.00 0.00 S ATOM 130 OXT CYS A 10 9.002 1.576 2.233 1.00 0.00 O ATOM 0 H CYS A 10 5.566 0.956 4.726 1.00 0.00 H new ATOM 0 HA CYS A 10 6.536 1.768 2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.877 3.030 4.976 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.142 3.850 3.450 1.00 0.00 H new TER 135 CYS A 10