USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 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+ -139:sc= 0.0297 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.321 -0.002 -0.455 1.00 2.41 N ATOM 2 CA GLY A 1 2.363 -0.548 -1.304 1.00 64.01 C ATOM 3 C GLY A 1 3.735 -0.002 -0.963 1.00 5.44 C ATOM 4 O GLY A 1 4.016 0.313 0.194 1.00 25.13 O ATOM 0 H1 GLY A 1 0.655 -0.757 -0.194 1.00 2.41 H new ATOM 0 H2 GLY A 1 1.748 0.396 0.406 1.00 2.41 H new ATOM 0 H3 GLY A 1 0.813 0.747 -0.967 1.00 2.41 H new ATOM 0 HA2 GLY A 1 2.374 -1.634 -1.208 1.00 64.01 H new ATOM 0 HA3 GLY A 1 2.134 -0.322 -2.345 1.00 64.01 H new ATOM 8 N CYS A 2 4.594 0.111 -1.971 1.00 33.51 N ATOM 9 CA CYS A 2 5.945 0.620 -1.772 1.00 50.44 C ATOM 10 C CYS A 2 6.238 1.771 -2.731 1.00 4.01 C ATOM 11 O CYS A 2 6.682 1.556 -3.859 1.00 2.01 O ATOM 12 CB CYS A 2 6.969 -0.498 -1.973 1.00 22.44 C ATOM 13 SG CYS A 2 6.412 -2.130 -1.386 1.00 32.44 S ATOM 0 H CYS A 2 4.378 -0.144 -2.935 1.00 33.51 H new ATOM 0 HA CYS A 2 6.020 0.992 -0.750 1.00 50.44 H new ATOM 0 HB2 CYS A 2 7.211 -0.568 -3.033 1.00 22.44 H new ATOM 0 HB3 CYS A 2 7.889 -0.231 -1.453 1.00 22.44 H new ATOM 18 N VAL A 3 5.988 2.994 -2.273 1.00 74.44 N ATOM 19 CA VAL A 3 6.226 4.179 -3.089 1.00 32.25 C ATOM 20 C VAL A 3 7.668 4.226 -3.581 1.00 52.12 C ATOM 21 O VAL A 3 8.584 4.260 -2.761 1.00 71.41 O ATOM 22 CB VAL A 3 5.920 5.469 -2.306 1.00 12.35 C ATOM 23 CG1 VAL A 3 4.419 5.647 -2.135 1.00 52.51 C ATOM 24 CG2 VAL A 3 6.620 5.451 -0.955 1.00 14.20 C ATOM 0 H VAL A 3 5.621 3.190 -1.342 1.00 74.44 H new ATOM 0 HA VAL A 3 5.555 4.115 -3.945 1.00 32.25 H new ATOM 0 HB VAL A 3 6.300 6.317 -2.875 1.00 12.35 H new ATOM 0 HG11 VAL A 3 4.222 6.564 -1.579 1.00 52.51 H new ATOM 0 HG12 VAL A 3 3.946 5.708 -3.115 1.00 52.51 H new ATOM 0 HG13 VAL A 3 4.012 4.797 -1.588 1.00 52.51 H new ATOM 0 HG21 VAL A 3 6.393 6.370 -0.415 1.00 14.20 H new ATOM 0 HG22 VAL A 3 6.272 4.595 -0.377 1.00 14.20 H new ATOM 0 HG23 VAL A 3 7.697 5.375 -1.104 1.00 14.20 H new HETATM 34 N DLE A 4 7.837 4.228 -4.895 1.00 54.34 N HETATM 35 CA DLE A 4 9.167 4.272 -5.479 1.00 15.20 C HETATM 36 CB DLE A 4 9.221 5.299 -6.612 1.00 0.44 C HETATM 37 CG DLE A 4 9.069 6.764 -6.197 1.00 11.25 C HETATM 38 CD1 DLE A 4 7.816 7.383 -6.819 1.00 34.14 C HETATM 39 CD2 DLE A 4 10.330 7.563 -6.532 1.00 52.04 C HETATM 40 C DLE A 4 9.577 2.862 -5.907 1.00 45.04 C HETATM 41 O DLE A 4 10.335 2.663 -6.857 1.00 43.23 O HETATM 0 HD23 DLE A 4 11.182 7.137 -6.003 1.00 52.04 H new HETATM 0 HD22 DLE A 4 10.512 7.522 -7.606 1.00 52.04 H new HETATM 0 HD21 DLE A 4 10.195 8.601 -6.227 1.00 52.04 H new HETATM 0 HD13 DLE A 4 7.887 7.333 -7.906 1.00 34.14 H new HETATM 0 HD12 DLE A 4 6.935 6.833 -6.487 1.00 34.14 H new HETATM 0 HD11 DLE A 4 7.732 8.424 -6.508 1.00 34.14 H new HETATM 0 HG DLE A 4 8.943 6.801 -5.115 1.00 11.25 H new HETATM 0 HB3 DLE A 4 10.172 5.186 -7.133 1.00 0.44 H new HETATM 0 HB2 DLE A 4 8.435 5.062 -7.329 1.00 0.44 H new HETATM 0 HA DLE A 4 9.897 4.607 -4.742 1.00 15.20 H new HETATM 0 H DLE A 4 7.101 4.836 -5.256 1.00 54.34 H new ATOM 53 N TYR A 5 9.057 1.880 -5.180 1.00 54.21 N ATOM 54 CA TYR A 5 9.354 0.481 -5.461 1.00 31.43 C ATOM 55 C TYR A 5 8.108 -0.254 -5.946 1.00 20.44 C ATOM 56 O TYR A 5 7.488 -1.027 -5.215 1.00 20.40 O ATOM 57 CB TYR A 5 9.910 -0.205 -4.212 1.00 2.24 C ATOM 58 CG TYR A 5 10.826 0.678 -3.394 1.00 32.34 C ATOM 59 CD1 TYR A 5 10.313 1.554 -2.445 1.00 31.00 C ATOM 60 CD2 TYR A 5 12.203 0.636 -3.570 1.00 3.12 C ATOM 61 CE1 TYR A 5 11.145 2.363 -1.696 1.00 24.23 C ATOM 62 CE2 TYR A 5 13.043 1.440 -2.824 1.00 43.10 C ATOM 63 CZ TYR A 5 12.510 2.302 -1.889 1.00 33.25 C ATOM 64 OH TYR A 5 13.343 3.105 -1.145 1.00 2.43 O ATOM 0 H TYR A 5 8.427 2.027 -4.391 1.00 54.21 H new ATOM 0 HA TYR A 5 10.104 0.447 -6.251 1.00 31.43 H new ATOM 0 HB2 TYR A 5 9.079 -0.531 -3.586 1.00 2.24 H new ATOM 0 HB3 TYR A 5 10.454 -1.101 -4.511 1.00 2.24 H new ATOM 0 HD1 TYR A 5 9.245 1.603 -2.290 1.00 31.00 H new ATOM 0 HD2 TYR A 5 12.624 -0.037 -4.302 1.00 3.12 H new ATOM 0 HE1 TYR A 5 10.730 3.039 -0.964 1.00 24.23 H new ATOM 0 HE2 TYR A 5 14.112 1.394 -2.972 1.00 43.10 H new ATOM 0 HH TYR A 5 14.274 2.939 -1.403 1.00 2.43 H new ATOM 74 N PRO A 6 7.732 -0.009 -7.209 1.00 51.25 N ATOM 75 CA PRO A 6 6.558 -0.638 -7.822 1.00 41.44 C ATOM 76 C PRO A 6 6.762 -2.129 -8.069 1.00 54.51 C ATOM 77 O PRO A 6 5.841 -2.829 -8.491 1.00 10.43 O ATOM 78 CB PRO A 6 6.409 0.109 -9.151 1.00 31.35 C ATOM 79 CG PRO A 6 7.779 0.604 -9.463 1.00 31.41 C ATOM 80 CD PRO A 6 8.424 0.901 -8.138 1.00 11.24 C ATOM 0 HA PRO A 6 5.679 -0.574 -7.180 1.00 41.44 H new ATOM 0 HB2 PRO A 6 6.038 -0.550 -9.936 1.00 31.35 H new ATOM 0 HB3 PRO A 6 5.700 0.933 -9.065 1.00 31.35 H new ATOM 0 HG2 PRO A 6 8.348 -0.144 -10.015 1.00 31.41 H new ATOM 0 HG3 PRO A 6 7.739 1.497 -10.086 1.00 31.41 H new ATOM 0 HD2 PRO A 6 9.497 0.711 -8.162 1.00 11.24 H new ATOM 0 HD3 PRO A 6 8.292 1.944 -7.852 1.00 11.24 H new ATOM 88 N TRP A 7 7.971 -2.607 -7.803 1.00 64.45 N ATOM 89 CA TRP A 7 8.295 -4.016 -7.997 1.00 32.54 C ATOM 90 C TRP A 7 8.115 -4.799 -6.700 1.00 54.15 C ATOM 91 O TRP A 7 8.788 -5.804 -6.471 1.00 45.25 O ATOM 92 CB TRP A 7 9.731 -4.167 -8.502 1.00 54.31 C ATOM 93 CG TRP A 7 10.737 -3.452 -7.652 1.00 64.23 C ATOM 94 CD1 TRP A 7 11.279 -3.893 -6.479 1.00 5.23 C ATOM 95 CD2 TRP A 7 11.320 -2.170 -7.910 1.00 24.25 C ATOM 96 NE1 TRP A 7 12.164 -2.962 -5.991 1.00 4.41 N ATOM 97 CE2 TRP A 7 12.208 -1.896 -6.851 1.00 22.23 C ATOM 98 CE3 TRP A 7 11.181 -1.228 -8.932 1.00 53.00 C ATOM 99 CZ2 TRP A 7 12.950 -0.720 -6.787 1.00 52.50 C ATOM 100 CZ3 TRP A 7 11.917 -0.061 -8.867 1.00 42.52 C ATOM 101 CH2 TRP A 7 12.793 0.185 -7.802 1.00 2.45 C ATOM 0 H TRP A 7 8.744 -2.041 -7.452 1.00 64.45 H new ATOM 0 HA TRP A 7 7.611 -4.420 -8.743 1.00 32.54 H new ATOM 0 HB2 TRP A 7 9.986 -5.226 -8.541 1.00 54.31 H new ATOM 0 HB3 TRP A 7 9.792 -3.787 -9.522 1.00 54.31 H new ATOM 0 HD1 TRP A 7 11.046 -4.835 -6.005 1.00 5.23 H new ATOM 0 HE1 TRP A 7 12.701 -3.050 -5.128 1.00 4.41 H new ATOM 0 HE3 TRP A 7 10.510 -1.409 -9.759 1.00 53.00 H new ATOM 0 HZ2 TRP A 7 13.625 -0.528 -5.966 1.00 52.50 H new ATOM 0 HZ3 TRP A 7 11.815 0.675 -9.651 1.00 42.52 H new ATOM 0 HH2 TRP A 7 13.356 1.107 -7.781 1.00 2.45 H new ATOM 112 N CYS A 8 7.202 -4.333 -5.855 1.00 54.20 N ATOM 113 CA CYS A 8 6.933 -4.989 -4.581 1.00 54.22 C ATOM 114 C CYS A 8 5.863 -6.065 -4.739 1.00 34.31 C ATOM 115 O CYS A 8 5.062 -6.026 -5.673 1.00 52.31 O ATOM 116 CB CYS A 8 6.488 -3.961 -3.538 1.00 61.34 C ATOM 117 SG CYS A 8 7.855 -3.249 -2.567 1.00 35.24 S ATOM 0 H CYS A 8 6.635 -3.503 -6.030 1.00 54.20 H new ATOM 0 HA CYS A 8 7.854 -5.464 -4.243 1.00 54.22 H new ATOM 0 HB2 CYS A 8 5.956 -3.154 -4.042 1.00 61.34 H new ATOM 0 HB3 CYS A 8 5.780 -4.433 -2.857 1.00 61.34 H new TER 122 CYS A 8