USER MOD reduce.3.24.130724 H: found=0, std=0, add=41, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 43 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 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- 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 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 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 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