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 -51:sc= -1.96! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.106 7.046 0.769 1.00 0.00 N ATOM 2 CA ALA A 1 2.758 6.071 1.836 1.00 0.00 C ATOM 3 C ALA A 1 2.357 4.727 1.239 1.00 0.00 C ATOM 4 O ALA A 1 1.412 4.644 0.455 1.00 0.00 O ATOM 5 CB ALA A 1 1.636 6.618 2.704 1.00 0.00 C ATOM 0 H1 ALA A 1 3.375 7.953 1.202 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.902 6.679 0.210 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.284 7.189 0.148 1.00 0.00 H new ATOM 0 HA ALA A 1 3.641 5.917 2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.391 5.894 3.481 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.956 7.552 3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.756 6.801 2.088 1.00 0.00 H new ATOM 13 N CYS A 2 3.096 3.679 1.608 1.00 0.00 N ATOM 14 CA CYS A 2 2.849 2.328 1.118 1.00 0.00 C ATOM 15 C CYS A 2 1.355 2.060 0.930 1.00 0.00 C ATOM 16 O CYS A 2 0.523 2.565 1.683 1.00 0.00 O ATOM 17 CB CYS A 2 3.437 1.286 2.082 1.00 0.00 C ATOM 18 SG CYS A 2 4.238 1.949 3.585 1.00 0.00 S ATOM 0 H CYS A 2 3.882 3.746 2.255 1.00 0.00 H new ATOM 0 HA CYS A 2 3.339 2.244 0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.638 0.611 2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.168 0.688 1.538 1.00 0.00 H new ATOM 23 N LEU A 3 1.028 1.260 -0.080 1.00 0.00 N ATOM 24 CA LEU A 3 -0.360 0.918 -0.371 1.00 0.00 C ATOM 25 C LEU A 3 -1.027 0.262 0.837 1.00 0.00 C ATOM 26 O LEU A 3 -0.710 -0.874 1.188 1.00 0.00 O ATOM 27 CB LEU A 3 -0.427 -0.022 -1.578 1.00 0.00 C ATOM 28 CG LEU A 3 -0.929 0.605 -2.880 1.00 0.00 C ATOM 29 CD1 LEU A 3 -2.445 0.583 -2.923 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.405 2.025 -3.037 1.00 0.00 C ATOM 0 H LEU A 3 1.707 0.836 -0.712 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.896 1.839 -0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.568 -0.430 -1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.076 -0.861 -1.326 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.550 0.015 -3.714 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.789 1.032 -3.855 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.796 -0.447 -2.866 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.841 1.149 -2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.776 2.449 -3.970 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.748 2.634 -2.200 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.685 2.011 -3.053 1.00 0.00 H new ATOM 42 N PRO A 4 -1.963 0.970 1.494 1.00 0.00 N ATOM 43 CA PRO A 4 -2.671 0.448 2.668 1.00 0.00 C ATOM 44 C PRO A 4 -3.400 -0.863 2.385 1.00 0.00 C ATOM 45 O PRO A 4 -3.769 -1.586 3.310 1.00 0.00 O ATOM 46 CB PRO A 4 -3.683 1.549 2.997 1.00 0.00 C ATOM 47 CG PRO A 4 -3.116 2.784 2.391 1.00 0.00 C ATOM 48 CD PRO A 4 -2.403 2.334 1.149 1.00 0.00 C ATOM 0 HA PRO A 4 -1.980 0.220 3.480 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.665 1.320 2.582 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.810 1.660 4.074 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.902 3.501 2.154 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.431 3.279 3.079 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.063 2.338 0.281 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.559 2.982 0.911 1.00 0.00 H new ATOM 56 N TRP A 5 -3.622 -1.160 1.107 1.00 0.00 N ATOM 57 CA TRP A 5 -4.327 -2.380 0.726 1.00 0.00 C ATOM 58 C TRP A 5 -3.744 -2.994 -0.546 1.00 0.00 C ATOM 59 O TRP A 5 -4.442 -3.694 -1.280 1.00 0.00 O ATOM 60 CB TRP A 5 -5.822 -2.091 0.528 1.00 0.00 C ATOM 61 CG TRP A 5 -6.157 -0.627 0.515 1.00 0.00 C ATOM 62 CD1 TRP A 5 -6.723 0.094 1.526 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.940 0.293 -0.561 1.00 0.00 C ATOM 64 NE1 TRP A 5 -6.871 1.406 1.144 1.00 0.00 N ATOM 65 CE2 TRP A 5 -6.399 1.552 -0.134 1.00 0.00 C ATOM 66 CE3 TRP A 5 -5.403 0.173 -1.844 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -6.337 2.683 -0.944 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -5.341 1.296 -2.649 1.00 0.00 C ATOM 69 CH2 TRP A 5 -5.806 2.536 -2.196 1.00 0.00 C ATOM 0 H TRP A 5 -3.326 -0.578 0.324 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.201 -3.099 1.535 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.148 -2.538 -0.411 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.386 -2.577 1.325 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -7.012 -0.308 2.486 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -7.268 2.150 1.718 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -5.042 -0.780 -2.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.695 3.641 -0.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.927 1.215 -3.643 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.744 3.394 -2.848 1.00 0.00 H new ATOM 80 N SER A 6 -2.465 -2.736 -0.803 1.00 0.00 N ATOM 81 CA SER A 6 -1.804 -3.272 -1.986 1.00 0.00 C ATOM 82 C SER A 6 -0.283 -3.159 -1.860 1.00 0.00 C ATOM 83 O SER A 6 0.275 -3.412 -0.794 1.00 0.00 O ATOM 84 CB SER A 6 -2.307 -2.557 -3.246 1.00 0.00 C ATOM 85 OG SER A 6 -3.676 -2.215 -3.132 1.00 0.00 O ATOM 0 H SER A 6 -1.868 -2.161 -0.209 1.00 0.00 H new ATOM 0 HA SER A 6 -2.051 -4.330 -2.070 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.718 -1.656 -3.415 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.162 -3.200 -4.114 1.00 0.00 H new ATOM 0 HG SER A 6 -4.190 -3.006 -2.865 1.00 0.00 H new ATOM 91 N ASP A 7 0.376 -2.800 -2.957 1.00 0.00 N ATOM 92 CA ASP A 7 1.832 -2.670 -2.995 1.00 0.00 C ATOM 93 C ASP A 7 2.363 -1.780 -1.873 1.00 0.00 C ATOM 94 O ASP A 7 2.680 -0.611 -2.092 1.00 0.00 O ATOM 95 CB ASP A 7 2.276 -2.117 -4.351 1.00 0.00 C ATOM 96 CG ASP A 7 2.769 -3.205 -5.285 1.00 0.00 C ATOM 97 OD1 ASP A 7 2.428 -4.384 -5.055 1.00 0.00 O ATOM 98 OD2 ASP A 7 3.497 -2.877 -6.246 1.00 0.00 O ATOM 0 H ASP A 7 -0.081 -2.591 -3.844 1.00 0.00 H new ATOM 0 HA ASP A 7 2.249 -3.666 -2.849 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.442 -1.592 -4.817 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.069 -1.385 -4.200 1.00 0.00 H new ATOM 103 N GLY A 8 2.464 -2.343 -0.674 1.00 0.00 N ATOM 104 CA GLY A 8 2.960 -1.588 0.462 1.00 0.00 C ATOM 105 C GLY A 8 2.477 -2.151 1.786 1.00 0.00 C ATOM 106 O GLY A 8 1.386 -1.810 2.245 1.00 0.00 O ATOM 0 H GLY A 8 2.211 -3.309 -0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.050 -1.587 0.446 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.639 -0.550 0.373 1.00 0.00 H new ATOM 110 N PRO A 9 3.272 -3.023 2.430 1.00 0.00 N ATOM 111 CA PRO A 9 2.903 -3.627 3.714 1.00 0.00 C ATOM 112 C PRO A 9 2.913 -2.615 4.855 1.00 0.00 C ATOM 113 O PRO A 9 3.848 -2.573 5.654 1.00 0.00 O ATOM 114 CB PRO A 9 3.983 -4.690 3.931 1.00 0.00 C ATOM 115 CG PRO A 9 5.156 -4.202 3.154 1.00 0.00 C ATOM 116 CD PRO A 9 4.590 -3.487 1.958 1.00 0.00 C ATOM 0 HA PRO A 9 1.889 -4.028 3.699 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.226 -4.798 4.988 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.653 -5.667 3.578 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.771 -3.532 3.755 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.794 -5.031 2.848 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.223 -2.654 1.651 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.498 -4.151 1.099 1.00 0.00 H new ATOM 124 N CYS A 10 1.865 -1.800 4.923 1.00 0.00 N ATOM 125 CA CYS A 10 1.751 -0.787 5.966 1.00 0.00 C ATOM 126 C CYS A 10 0.297 -0.597 6.384 1.00 0.00 C ATOM 127 O CYS A 10 -0.148 -1.304 7.313 1.00 0.00 O ATOM 128 CB CYS A 10 2.332 0.542 5.481 1.00 0.00 C ATOM 129 SG CYS A 10 4.067 0.439 4.931 1.00 0.00 S ATOM 130 OXT CYS A 10 -0.385 0.256 5.779 1.00 0.00 O ATOM 0 H CYS A 10 1.083 -1.821 4.268 1.00 0.00 H new ATOM 0 HA CYS A 10 2.317 -1.129 6.832 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.722 0.914 4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.260 1.273 6.286 1.00 0.00 H new TER 135 CYS A 10