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 32:sc= 0.942 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.430 5.731 2.191 1.00 0.00 N ATOM 2 CA ALA A 1 3.091 5.798 1.550 1.00 0.00 C ATOM 3 C ALA A 1 2.551 4.402 1.263 1.00 0.00 C ATOM 4 O ALA A 1 2.899 3.785 0.257 1.00 0.00 O ATOM 5 CB ALA A 1 3.163 6.608 0.263 1.00 0.00 C ATOM 0 H1 ALA A 1 4.775 6.695 2.376 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.360 5.210 3.089 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.094 5.241 1.558 1.00 0.00 H new ATOM 0 HA ALA A 1 2.408 6.291 2.242 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.176 6.649 -0.197 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.501 7.619 0.488 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.864 6.136 -0.425 1.00 0.00 H new ATOM 13 N CYS A 2 1.697 3.907 2.154 1.00 0.00 N ATOM 14 CA CYS A 2 1.108 2.593 2.002 1.00 0.00 C ATOM 15 C CYS A 2 -0.158 2.661 1.155 1.00 0.00 C ATOM 16 O CYS A 2 -0.732 3.734 0.968 1.00 0.00 O ATOM 17 CB CYS A 2 0.794 2.023 3.379 1.00 0.00 C ATOM 18 SG CYS A 2 1.636 0.452 3.755 1.00 0.00 S ATOM 0 H CYS A 2 1.400 4.405 2.993 1.00 0.00 H new ATOM 0 HA CYS A 2 1.817 1.942 1.491 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.070 2.759 4.135 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.283 1.872 3.459 1.00 0.00 H new ATOM 23 N LEU A 3 -0.592 1.511 0.652 1.00 0.00 N ATOM 24 CA LEU A 3 -1.797 1.441 -0.171 1.00 0.00 C ATOM 25 C LEU A 3 -2.760 0.391 0.365 1.00 0.00 C ATOM 26 O LEU A 3 -2.373 -0.752 0.609 1.00 0.00 O ATOM 27 CB LEU A 3 -1.468 1.105 -1.634 1.00 0.00 C ATOM 28 CG LEU A 3 -0.640 2.134 -2.422 1.00 0.00 C ATOM 29 CD1 LEU A 3 -1.211 2.307 -3.821 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.585 3.480 -1.716 1.00 0.00 C ATOM 0 H LEU A 3 -0.129 0.614 0.799 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.262 2.426 -0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.932 0.156 -1.650 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.407 0.950 -2.165 1.00 0.00 H new ATOM 0 HG LEU A 3 0.379 1.751 -2.488 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.616 3.038 -4.369 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.185 1.352 -4.345 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.242 2.656 -3.753 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.010 4.177 -2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.596 3.872 -1.601 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.130 3.357 -0.733 1.00 0.00 H new ATOM 42 N PRO A 4 -4.036 0.760 0.542 1.00 0.00 N ATOM 43 CA PRO A 4 -5.064 -0.160 1.039 1.00 0.00 C ATOM 44 C PRO A 4 -5.186 -1.429 0.203 1.00 0.00 C ATOM 45 O PRO A 4 -5.846 -2.384 0.613 1.00 0.00 O ATOM 46 CB PRO A 4 -6.354 0.651 0.907 1.00 0.00 C ATOM 47 CG PRO A 4 -5.918 2.070 0.955 1.00 0.00 C ATOM 48 CD PRO A 4 -4.586 2.102 0.266 1.00 0.00 C ATOM 0 HA PRO A 4 -4.833 -0.498 2.049 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.868 0.427 -0.028 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.049 0.423 1.715 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.636 2.719 0.453 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.837 2.421 1.984 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.689 2.283 -0.804 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.946 2.890 0.662 1.00 0.00 H new ATOM 56 N TRP A 5 -4.595 -1.427 -0.989 1.00 0.00 N ATOM 57 CA TRP A 5 -4.706 -2.577 -1.876 1.00 0.00 C ATOM 58 C TRP A 5 -3.507 -2.717 -2.817 1.00 0.00 C ATOM 59 O TRP A 5 -3.602 -3.400 -3.837 1.00 0.00 O ATOM 60 CB TRP A 5 -5.991 -2.437 -2.701 1.00 0.00 C ATOM 61 CG TRP A 5 -6.408 -1.004 -2.884 1.00 0.00 C ATOM 62 CD1 TRP A 5 -7.561 -0.415 -2.449 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.658 0.025 -3.535 1.00 0.00 C ATOM 64 NE1 TRP A 5 -7.568 0.917 -2.797 1.00 0.00 N ATOM 65 CE2 TRP A 5 -6.413 1.208 -3.467 1.00 0.00 C ATOM 66 CE3 TRP A 5 -4.421 0.057 -4.172 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -5.969 2.410 -4.011 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -3.977 1.249 -4.714 1.00 0.00 C ATOM 69 CH2 TRP A 5 -4.750 2.412 -4.631 1.00 0.00 C ATOM 0 H TRP A 5 -4.042 -0.653 -1.358 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.731 -3.474 -1.258 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.842 -2.896 -3.678 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.795 -2.986 -2.210 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.350 -0.919 -1.912 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -8.315 1.580 -2.588 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.817 -0.836 -4.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.565 3.308 -3.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.018 1.283 -5.209 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -4.377 3.328 -5.064 1.00 0.00 H new ATOM 80 N SER A 6 -2.383 -2.077 -2.494 1.00 0.00 N ATOM 81 CA SER A 6 -1.206 -2.169 -3.361 1.00 0.00 C ATOM 82 C SER A 6 0.090 -1.807 -2.638 1.00 0.00 C ATOM 83 O SER A 6 1.072 -1.424 -3.273 1.00 0.00 O ATOM 84 CB SER A 6 -1.379 -1.267 -4.583 1.00 0.00 C ATOM 85 OG SER A 6 -2.056 -1.947 -5.626 1.00 0.00 O ATOM 0 H SER A 6 -2.262 -1.503 -1.660 1.00 0.00 H new ATOM 0 HA SER A 6 -1.126 -3.211 -3.672 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.938 -0.374 -4.304 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.402 -0.935 -4.935 1.00 0.00 H new ATOM 0 HG SER A 6 -2.684 -2.593 -5.241 1.00 0.00 H new ATOM 91 N ASP A 7 0.100 -1.942 -1.319 1.00 0.00 N ATOM 92 CA ASP A 7 1.294 -1.640 -0.536 1.00 0.00 C ATOM 93 C ASP A 7 1.138 -2.127 0.901 1.00 0.00 C ATOM 94 O ASP A 7 0.638 -1.405 1.762 1.00 0.00 O ATOM 95 CB ASP A 7 1.601 -0.140 -0.558 1.00 0.00 C ATOM 96 CG ASP A 7 2.770 0.197 -1.462 1.00 0.00 C ATOM 97 OD1 ASP A 7 3.922 -0.094 -1.077 1.00 0.00 O ATOM 98 OD2 ASP A 7 2.534 0.754 -2.555 1.00 0.00 O ATOM 0 H ASP A 7 -0.700 -2.257 -0.770 1.00 0.00 H new ATOM 0 HA ASP A 7 2.132 -2.168 -0.991 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.718 0.404 -0.893 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.819 0.198 0.455 1.00 0.00 H new ATOM 103 N GLY A 8 1.564 -3.362 1.148 1.00 0.00 N ATOM 104 CA GLY A 8 1.461 -3.932 2.479 1.00 0.00 C ATOM 105 C GLY A 8 2.592 -3.496 3.392 1.00 0.00 C ATOM 106 O GLY A 8 2.360 -2.783 4.369 1.00 0.00 O ATOM 0 H GLY A 8 1.979 -3.979 0.449 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.509 -3.640 2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.458 -5.019 2.405 1.00 0.00 H new ATOM 110 N PRO A 9 3.837 -3.911 3.100 1.00 0.00 N ATOM 111 CA PRO A 9 5.001 -3.549 3.916 1.00 0.00 C ATOM 112 C PRO A 9 5.222 -2.042 3.971 1.00 0.00 C ATOM 113 O PRO A 9 5.274 -1.374 2.939 1.00 0.00 O ATOM 114 CB PRO A 9 6.175 -4.237 3.207 1.00 0.00 C ATOM 115 CG PRO A 9 5.685 -4.523 1.828 1.00 0.00 C ATOM 116 CD PRO A 9 4.208 -4.761 1.958 1.00 0.00 C ATOM 0 HA PRO A 9 4.878 -3.859 4.954 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.055 -3.594 3.187 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.463 -5.154 3.721 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.889 -3.686 1.160 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.186 -5.395 1.408 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.672 -4.477 1.052 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.983 -5.811 2.146 1.00 0.00 H new ATOM 124 N CYS A 10 5.351 -1.513 5.184 1.00 0.00 N ATOM 125 CA CYS A 10 5.566 -0.084 5.376 1.00 0.00 C ATOM 126 C CYS A 10 6.252 0.188 6.711 1.00 0.00 C ATOM 127 O CYS A 10 6.768 1.311 6.893 1.00 0.00 O ATOM 128 CB CYS A 10 4.233 0.665 5.312 1.00 0.00 C ATOM 129 SG CYS A 10 3.607 0.921 3.620 1.00 0.00 S ATOM 130 OXT CYS A 10 6.268 -0.724 7.564 1.00 0.00 O ATOM 0 H CYS A 10 5.310 -2.053 6.048 1.00 0.00 H new ATOM 0 HA CYS A 10 6.215 0.272 4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.489 0.111 5.884 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.349 1.635 5.796 1.00 0.00 H new TER 135 CYS A 10