USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 57 hydrogens (11 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 NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 VAL C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.794 -1.314 -1.256 1.00 64.04 N ATOM 2 CA GLY A 1 2.079 0.108 -1.216 1.00 50.44 C ATOM 3 C GLY A 1 3.554 0.399 -1.020 1.00 54.42 C ATOM 4 O GLY A 1 3.993 0.696 0.091 1.00 22.11 O ATOM 0 H1 GLY A 1 0.773 -1.460 -1.392 1.00 64.04 H new ATOM 0 H2 GLY A 1 2.314 -1.750 -2.044 1.00 64.04 H new ATOM 0 H3 GLY A 1 2.090 -1.753 -0.361 1.00 64.04 H new ATOM 0 HA2 GLY A 1 1.741 0.569 -2.144 1.00 50.44 H new ATOM 0 HA3 GLY A 1 1.511 0.567 -0.407 1.00 50.44 H new ATOM 8 N CYS A 2 4.321 0.313 -2.102 1.00 0.34 N ATOM 9 CA CYS A 2 5.755 0.567 -2.044 1.00 44.22 C ATOM 10 C CYS A 2 6.133 1.754 -2.925 1.00 43.44 C ATOM 11 O CYS A 2 6.669 1.583 -4.020 1.00 45.13 O ATOM 12 CB CYS A 2 6.533 -0.675 -2.483 1.00 75.51 C ATOM 13 SG CYS A 2 6.933 -1.821 -1.124 1.00 54.30 S ATOM 0 H CYS A 2 3.973 0.069 -3.029 1.00 0.34 H new ATOM 0 HA CYS A 2 6.015 0.804 -1.012 1.00 44.22 H new ATOM 0 HB2 CYS A 2 5.951 -1.208 -3.234 1.00 75.51 H new ATOM 0 HB3 CYS A 2 7.460 -0.359 -2.963 1.00 75.51 H new ATOM 18 N VAL A 3 5.850 2.959 -2.439 1.00 61.24 N ATOM 19 CA VAL A 3 6.161 4.175 -3.181 1.00 61.01 C ATOM 20 C VAL A 3 7.625 4.199 -3.608 1.00 15.54 C ATOM 21 O VAL A 3 8.503 4.156 -2.748 1.00 64.41 O ATOM 22 CB VAL A 3 5.860 5.434 -2.346 1.00 71.14 C ATOM 23 CG1 VAL A 3 4.359 5.612 -2.171 1.00 45.21 C ATOM 24 CG2 VAL A 3 6.557 5.357 -0.997 1.00 3.24 C ATOM 0 H VAL A 3 5.406 3.119 -1.535 1.00 61.24 H new ATOM 0 HA VAL A 3 5.527 4.176 -4.068 1.00 61.01 H new ATOM 0 HB VAL A 3 6.245 6.303 -2.879 1.00 71.14 H new ATOM 0 HG11 VAL A 3 4.165 6.506 -1.579 1.00 45.21 H new ATOM 0 HG12 VAL A 3 3.888 5.715 -3.149 1.00 45.21 H new ATOM 0 HG13 VAL A 3 3.947 4.742 -1.660 1.00 45.21 H new ATOM 0 HG21 VAL A 3 6.334 6.254 -0.420 1.00 3.24 H new ATOM 0 HG22 VAL A 3 6.204 4.480 -0.455 1.00 3.24 H new ATOM 0 HG23 VAL A 3 7.634 5.281 -1.148 1.00 3.24 H new HETATM 34 N DLE A 4 7.852 4.269 -4.911 1.00 23.30 N HETATM 35 CA DLE A 4 9.208 4.299 -5.433 1.00 71.42 C HETATM 36 CB DLE A 4 9.346 5.383 -6.504 1.00 32.12 C HETATM 37 CG DLE A 4 9.209 6.827 -6.017 1.00 54.15 C HETATM 38 CD1 DLE A 4 8.004 7.512 -6.666 1.00 43.05 C HETATM 39 CD2 DLE A 4 10.504 7.608 -6.246 1.00 42.01 C HETATM 40 C DLE A 4 9.593 2.900 -5.921 1.00 11.42 C HETATM 41 O DLE A 4 10.272 2.726 -6.933 1.00 51.20 O HETATM 0 HD23 DLE A 4 11.318 7.131 -5.700 1.00 42.01 H new HETATM 0 HD22 DLE A 4 10.739 7.619 -7.310 1.00 42.01 H new HETATM 0 HD21 DLE A 4 10.379 8.631 -5.891 1.00 42.01 H new HETATM 0 HD13 DLE A 4 8.129 7.519 -7.749 1.00 43.05 H new HETATM 0 HD12 DLE A 4 7.095 6.969 -6.409 1.00 43.05 H new HETATM 0 HD11 DLE A 4 7.929 8.537 -6.303 1.00 43.05 H new HETATM 0 HG DLE A 4 9.030 6.810 -4.942 1.00 54.15 H new HETATM 0 HB3 DLE A 4 10.319 5.272 -6.982 1.00 32.12 H new HETATM 0 HB2 DLE A 4 8.592 5.206 -7.271 1.00 32.12 H new HETATM 0 HA DLE A 4 9.913 4.568 -4.647 1.00 71.42 H new HETATM 0 H DLE A 4 7.153 4.920 -5.269 1.00 23.30 H new ATOM 53 N TYR A 5 9.141 1.901 -5.172 1.00 73.44 N ATOM 54 CA TYR A 5 9.424 0.509 -5.503 1.00 45.23 C ATOM 55 C TYR A 5 8.153 -0.221 -5.926 1.00 0.42 C ATOM 56 O TYR A 5 7.550 -0.967 -5.155 1.00 35.02 O ATOM 57 CB TYR A 5 10.061 -0.202 -4.308 1.00 15.24 C ATOM 58 CG TYR A 5 10.908 0.705 -3.444 1.00 55.51 C ATOM 59 CD1 TYR A 5 12.238 0.954 -3.759 1.00 54.41 C ATOM 60 CD2 TYR A 5 10.377 1.315 -2.313 1.00 61.44 C ATOM 61 CE1 TYR A 5 13.015 1.782 -2.973 1.00 22.15 C ATOM 62 CE2 TYR A 5 11.147 2.145 -1.522 1.00 31.12 C ATOM 63 CZ TYR A 5 12.465 2.375 -1.855 1.00 63.01 C ATOM 64 OH TYR A 5 13.236 3.201 -1.070 1.00 2.12 O ATOM 0 H TYR A 5 8.577 2.029 -4.332 1.00 73.44 H new ATOM 0 HA TYR A 5 10.123 0.496 -6.339 1.00 45.23 H new ATOM 0 HB2 TYR A 5 9.274 -0.642 -3.696 1.00 15.24 H new ATOM 0 HB3 TYR A 5 10.678 -1.024 -4.672 1.00 15.24 H new ATOM 0 HD1 TYR A 5 12.672 0.492 -4.634 1.00 54.41 H new ATOM 0 HD2 TYR A 5 9.345 1.137 -2.049 1.00 61.44 H new ATOM 0 HE1 TYR A 5 14.048 1.964 -3.232 1.00 22.15 H new ATOM 0 HE2 TYR A 5 10.719 2.611 -0.647 1.00 31.12 H new ATOM 0 HH TYR A 5 12.698 3.538 -0.323 1.00 2.12 H new ATOM 74 N PRO A 6 7.736 -0.001 -7.181 1.00 54.14 N ATOM 75 CA PRO A 6 6.533 -0.629 -7.737 1.00 40.40 C ATOM 76 C PRO A 6 6.709 -2.128 -7.953 1.00 51.24 C ATOM 77 O PRO A 6 5.760 -2.829 -8.306 1.00 45.35 O ATOM 78 CB PRO A 6 6.346 0.087 -9.077 1.00 65.23 C ATOM 79 CG PRO A 6 7.711 0.555 -9.450 1.00 13.43 C ATOM 80 CD PRO A 6 8.406 0.877 -8.156 1.00 32.44 C ATOM 0 HA PRO A 6 5.678 -0.537 -7.067 1.00 40.40 H new ATOM 0 HB2 PRO A 6 5.938 -0.585 -9.832 1.00 65.23 H new ATOM 0 HB3 PRO A 6 5.652 0.923 -8.986 1.00 65.23 H new ATOM 0 HG2 PRO A 6 8.250 -0.215 -10.002 1.00 13.43 H new ATOM 0 HG3 PRO A 6 7.660 1.432 -10.095 1.00 13.43 H new ATOM 0 HD2 PRO A 6 9.475 0.673 -8.212 1.00 32.44 H new ATOM 0 HD3 PRO A 6 8.296 1.929 -7.892 1.00 32.44 H new ATOM 88 N TRP A 7 7.926 -2.613 -7.739 1.00 45.32 N ATOM 89 CA TRP A 7 8.226 -4.030 -7.911 1.00 13.13 C ATOM 90 C TRP A 7 8.129 -4.771 -6.582 1.00 73.40 C ATOM 91 O TRP A 7 8.836 -5.754 -6.355 1.00 13.42 O ATOM 92 CB TRP A 7 9.622 -4.209 -8.508 1.00 4.31 C ATOM 93 CG TRP A 7 10.698 -3.530 -7.716 1.00 5.32 C ATOM 94 CD1 TRP A 7 11.304 -3.999 -6.585 1.00 15.21 C ATOM 95 CD2 TRP A 7 11.295 -2.258 -7.994 1.00 71.24 C ATOM 96 NE1 TRP A 7 12.240 -3.095 -6.144 1.00 22.44 N ATOM 97 CE2 TRP A 7 12.255 -2.020 -6.991 1.00 52.34 C ATOM 98 CE3 TRP A 7 11.113 -1.299 -8.994 1.00 61.13 C ATOM 99 CZ2 TRP A 7 13.027 -0.862 -6.961 1.00 43.32 C ATOM 100 CZ3 TRP A 7 11.880 -0.150 -8.963 1.00 23.33 C ATOM 101 CH2 TRP A 7 12.828 0.060 -7.952 1.00 42.45 C ATOM 0 H TRP A 7 8.722 -2.046 -7.446 1.00 45.32 H new ATOM 0 HA TRP A 7 7.490 -4.451 -8.596 1.00 13.13 H new ATOM 0 HB2 TRP A 7 9.847 -5.273 -8.575 1.00 4.31 H new ATOM 0 HB3 TRP A 7 9.627 -3.817 -9.525 1.00 4.31 H new ATOM 0 HD1 TRP A 7 11.080 -4.942 -6.108 1.00 15.21 H new ATOM 0 HE1 TRP A 7 12.829 -3.207 -5.319 1.00 22.44 H new ATOM 0 HE3 TRP A 7 10.386 -1.453 -9.777 1.00 61.13 H new ATOM 0 HZ2 TRP A 7 13.757 -0.697 -6.183 1.00 43.32 H new ATOM 0 HZ3 TRP A 7 11.747 0.598 -9.730 1.00 23.33 H new ATOM 0 HH2 TRP A 7 13.413 0.968 -7.955 1.00 42.45 H new ATOM 112 N CYS A 8 7.249 -4.296 -5.707 1.00 1.12 N ATOM 113 CA CYS A 8 7.059 -4.914 -4.400 1.00 5.40 C ATOM 114 C CYS A 8 6.012 -6.021 -4.469 1.00 22.43 C ATOM 115 O CYS A 8 5.657 -6.616 -3.451 1.00 74.43 O ATOM 116 CB CYS A 8 6.639 -3.862 -3.372 1.00 15.13 C ATOM 117 SG CYS A 8 8.032 -3.070 -2.505 1.00 54.34 S ATOM 0 H CYS A 8 6.656 -3.484 -5.880 1.00 1.12 H new ATOM 0 HA CYS A 8 8.007 -5.354 -4.092 1.00 5.40 H new ATOM 0 HB2 CYS A 8 6.053 -3.092 -3.875 1.00 15.13 H new ATOM 0 HB3 CYS A 8 5.986 -4.330 -2.636 1.00 15.13 H new TER 122 CYS A 8