USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 6 SER OG : rot -11:sc= 1.9 USER MOD Single : A 10 CYS SG : rot 4:sc= 0.319 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.337 0.662 -0.356 1.00 0.00 N ATOM 24 CA LEU A 3 -0.385 0.530 -1.617 1.00 0.00 C ATOM 25 C LEU A 3 -1.818 1.046 -1.485 1.00 0.00 C ATOM 26 O LEU A 3 -2.307 1.268 -0.377 1.00 0.00 O ATOM 27 CB LEU A 3 -0.394 -0.936 -2.065 1.00 0.00 C ATOM 28 CG LEU A 3 0.728 -1.346 -3.029 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.247 -1.264 -4.467 1.00 0.00 C ATOM 30 CD2 LEU A 3 1.969 -0.485 -2.829 1.00 0.00 C ATOM 0 HA LEU A 3 0.126 1.132 -2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.335 -1.568 -1.179 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.352 -1.145 -2.542 1.00 0.00 H new ATOM 0 HG LEU A 3 1.000 -2.379 -2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.054 -1.558 -5.138 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.602 -1.934 -4.605 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.057 -0.242 -4.691 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.746 -0.799 -3.526 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.720 0.560 -3.011 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.330 -0.599 -1.807 1.00 0.00 H new ATOM 42 N PRO A 4 -2.513 1.243 -2.619 1.00 0.00 N ATOM 43 CA PRO A 4 -3.895 1.735 -2.624 1.00 0.00 C ATOM 44 C PRO A 4 -4.818 0.866 -1.777 1.00 0.00 C ATOM 45 O PRO A 4 -5.658 1.373 -1.034 1.00 0.00 O ATOM 46 CB PRO A 4 -4.299 1.659 -4.099 1.00 0.00 C ATOM 47 CG PRO A 4 -3.014 1.708 -4.849 1.00 0.00 C ATOM 48 CD PRO A 4 -2.009 1.003 -3.983 1.00 0.00 C ATOM 0 HA PRO A 4 -3.971 2.736 -2.200 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.847 0.741 -4.312 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.949 2.489 -4.374 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.108 1.218 -5.818 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.712 2.738 -5.040 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.957 -0.061 -4.212 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.006 1.408 -4.119 1.00 0.00 H new ATOM 56 N TRP A 5 -4.655 -0.447 -1.898 1.00 0.00 N ATOM 57 CA TRP A 5 -5.472 -1.394 -1.147 1.00 0.00 C ATOM 58 C TRP A 5 -4.618 -2.167 -0.144 1.00 0.00 C ATOM 59 O TRP A 5 -4.749 -3.383 -0.004 1.00 0.00 O ATOM 60 CB TRP A 5 -6.185 -2.366 -2.099 1.00 0.00 C ATOM 61 CG TRP A 5 -5.623 -2.373 -3.490 1.00 0.00 C ATOM 62 CD1 TRP A 5 -6.196 -1.838 -4.608 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.377 -2.940 -3.910 1.00 0.00 C ATOM 64 NE1 TRP A 5 -5.383 -2.040 -5.698 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.261 -2.714 -5.295 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.348 -3.616 -3.250 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.157 -3.141 -6.029 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.253 -4.039 -3.980 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.165 -3.800 -5.357 1.00 0.00 C ATOM 0 H TRP A 5 -3.964 -0.880 -2.510 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.226 -0.830 -0.597 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.124 -3.373 -1.687 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -7.242 -2.104 -2.146 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -7.149 -1.330 -4.632 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.583 -1.737 -6.651 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.407 -3.805 -2.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.087 -2.958 -7.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.452 -4.563 -3.480 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.296 -4.143 -5.899 1.00 0.00 H new ATOM 80 N SER A 6 -3.743 -1.448 0.553 1.00 0.00 N ATOM 81 CA SER A 6 -2.865 -2.058 1.546 1.00 0.00 C ATOM 82 C SER A 6 -2.019 -3.165 0.923 1.00 0.00 C ATOM 83 O SER A 6 -2.508 -4.265 0.667 1.00 0.00 O ATOM 84 CB SER A 6 -3.685 -2.618 2.710 1.00 0.00 C ATOM 85 OG SER A 6 -4.255 -3.872 2.378 1.00 0.00 O ATOM 0 H SER A 6 -3.623 -0.441 0.448 1.00 0.00 H new ATOM 0 HA SER A 6 -2.195 -1.285 1.923 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.048 -2.726 3.588 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.475 -1.915 2.973 1.00 0.00 H new ATOM 0 HG SER A 6 -4.152 -4.034 1.417 1.00 0.00 H new ATOM 91 N ASP A 7 -0.748 -2.863 0.681 1.00 0.00 N ATOM 92 CA ASP A 7 0.170 -3.829 0.088 1.00 0.00 C ATOM 93 C ASP A 7 1.573 -3.242 -0.029 1.00 0.00 C ATOM 94 O ASP A 7 1.771 -2.198 -0.651 1.00 0.00 O ATOM 95 CB ASP A 7 -0.334 -4.268 -1.288 1.00 0.00 C ATOM 96 CG ASP A 7 0.564 -5.307 -1.931 1.00 0.00 C ATOM 97 OD1 ASP A 7 0.701 -6.409 -1.360 1.00 0.00 O ATOM 98 OD2 ASP A 7 1.131 -5.018 -3.006 1.00 0.00 O ATOM 0 H ASP A 7 -0.330 -1.956 0.887 1.00 0.00 H new ATOM 0 HA ASP A 7 0.215 -4.701 0.741 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.341 -4.673 -1.190 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.403 -3.398 -1.941 1.00 0.00 H new ATOM 103 N GLY A 8 2.545 -3.919 0.575 1.00 0.00 N ATOM 104 CA GLY A 8 3.918 -3.449 0.528 1.00 0.00 C ATOM 105 C GLY A 8 4.517 -3.273 1.911 1.00 0.00 C ATOM 106 O GLY A 8 3.811 -3.381 2.913 1.00 0.00 O ATOM 0 H GLY A 8 2.406 -4.785 1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.522 -4.157 -0.039 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.956 -2.499 -0.005 1.00 0.00 H new ATOM 110 N PRO A 9 5.830 -2.999 1.999 1.00 0.00 N ATOM 111 CA PRO A 9 6.513 -2.810 3.282 1.00 0.00 C ATOM 112 C PRO A 9 6.137 -1.491 3.949 1.00 0.00 C ATOM 113 O PRO A 9 6.466 -0.415 3.449 1.00 0.00 O ATOM 114 CB PRO A 9 7.993 -2.813 2.899 1.00 0.00 C ATOM 115 CG PRO A 9 8.018 -2.342 1.486 1.00 0.00 C ATOM 116 CD PRO A 9 6.751 -2.852 0.855 1.00 0.00 C ATOM 0 HA PRO A 9 6.245 -3.580 4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.571 -2.154 3.547 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.424 -3.810 2.992 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.067 -1.254 1.438 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.895 -2.724 0.963 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.362 -2.153 0.114 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.911 -3.802 0.344 1.00 0.00 H new ATOM 124 N CYS A 10 5.446 -1.582 5.080 1.00 0.00 N ATOM 125 CA CYS A 10 5.025 -0.395 5.816 1.00 0.00 C ATOM 126 C CYS A 10 4.945 -0.682 7.312 1.00 0.00 C ATOM 127 O CYS A 10 4.264 0.084 8.025 1.00 0.00 O ATOM 128 CB CYS A 10 3.668 0.092 5.305 1.00 0.00 C ATOM 129 SG CYS A 10 3.683 0.647 3.570 1.00 0.00 S ATOM 130 OXT CYS A 10 5.566 -1.670 7.758 1.00 0.00 O ATOM 0 H CYS A 10 5.166 -2.465 5.507 1.00 0.00 H new ATOM 0 HA CYS A 10 5.768 0.385 5.654 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.941 -0.713 5.411 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.328 0.914 5.935 1.00 0.00 H new ATOM 0 HG CYS A 10 4.861 0.444 3.060 1.00 0.00 H new