USER MOD reduce.3.24.130724 H: found=0, std=0, add=30, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 30 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 Single : A 8 CYS SG : rot -90:sc= 0.221 USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 5 3.120 -2.305 -8.505 1.00 20.42 N ATOM 54 CA TYR A 5 4.360 -1.588 -8.235 1.00 2.32 C ATOM 55 C TYR A 5 4.648 -1.542 -6.737 1.00 41.33 C ATOM 56 O TYR A 5 4.481 -0.515 -6.078 1.00 31.40 O ATOM 57 CB TYR A 5 4.284 -0.166 -8.795 1.00 33.34 C ATOM 58 CG TYR A 5 3.679 -0.092 -10.179 1.00 24.43 C ATOM 59 CD1 TYR A 5 3.986 -1.044 -11.144 1.00 4.04 C ATOM 60 CD2 TYR A 5 2.803 0.929 -10.522 1.00 14.21 C ATOM 61 CE1 TYR A 5 3.437 -0.980 -12.410 1.00 23.22 C ATOM 62 CE2 TYR A 5 2.248 1.000 -11.785 1.00 13.00 C ATOM 63 CZ TYR A 5 2.568 0.043 -12.725 1.00 43.34 C ATOM 64 OH TYR A 5 2.019 0.111 -13.985 1.00 53.11 O ATOM 0 HA TYR A 5 5.173 -2.122 -8.727 1.00 2.32 H new ATOM 0 HB2 TYR A 5 3.695 0.452 -8.117 1.00 33.34 H new ATOM 0 HB3 TYR A 5 5.287 0.259 -8.823 1.00 33.34 H new ATOM 0 HD1 TYR A 5 4.665 -1.847 -10.900 1.00 4.04 H new ATOM 0 HD2 TYR A 5 2.551 1.681 -9.789 1.00 14.21 H new ATOM 0 HE1 TYR A 5 3.687 -1.727 -13.149 1.00 23.22 H new ATOM 0 HE2 TYR A 5 1.567 1.800 -12.035 1.00 13.00 H new ATOM 0 HH TYR A 5 1.428 0.890 -14.043 1.00 53.11 H new ATOM 74 N PRO A 6 5.093 -2.681 -6.186 1.00 55.11 N ATOM 75 CA PRO A 6 5.415 -2.798 -4.761 1.00 12.42 C ATOM 76 C PRO A 6 6.666 -2.012 -4.383 1.00 51.21 C ATOM 77 O PRO A 6 6.985 -1.865 -3.203 1.00 64.34 O ATOM 78 CB PRO A 6 5.649 -4.298 -4.572 1.00 34.53 C ATOM 79 CG PRO A 6 6.058 -4.790 -5.917 1.00 23.41 C ATOM 80 CD PRO A 6 5.315 -3.943 -6.912 1.00 2.41 C ATOM 0 HA PRO A 6 4.624 -2.393 -4.130 1.00 12.42 H new ATOM 0 HB2 PRO A 6 6.424 -4.487 -3.829 1.00 34.53 H new ATOM 0 HB3 PRO A 6 4.745 -4.799 -4.225 1.00 34.53 H new ATOM 0 HG2 PRO A 6 7.135 -4.699 -6.055 1.00 23.41 H new ATOM 0 HG3 PRO A 6 5.809 -5.844 -6.039 1.00 23.41 H new ATOM 0 HD2 PRO A 6 5.896 -3.787 -7.821 1.00 2.41 H new ATOM 0 HD3 PRO A 6 4.374 -4.406 -7.211 1.00 2.41 H new ATOM 88 N TRP A 7 7.369 -1.509 -5.391 1.00 2.40 N ATOM 89 CA TRP A 7 8.586 -0.737 -5.164 1.00 12.15 C ATOM 90 C TRP A 7 8.270 0.748 -5.019 1.00 73.42 C ATOM 91 O TRP A 7 9.116 1.534 -4.592 1.00 34.00 O ATOM 92 CB TRP A 7 9.573 -0.952 -6.312 1.00 54.42 C ATOM 93 CG TRP A 7 9.181 -0.241 -7.573 1.00 33.44 C ATOM 94 CD1 TRP A 7 9.424 1.065 -7.886 1.00 55.44 C ATOM 95 CD2 TRP A 7 8.475 -0.799 -8.686 1.00 70.24 C ATOM 96 NE1 TRP A 7 8.911 1.354 -9.128 1.00 61.43 N ATOM 97 CE2 TRP A 7 8.325 0.226 -9.640 1.00 40.44 C ATOM 98 CE3 TRP A 7 7.957 -2.065 -8.972 1.00 21.32 C ATOM 99 CZ2 TRP A 7 7.678 0.023 -10.856 1.00 60.23 C ATOM 100 CZ3 TRP A 7 7.315 -2.266 -10.179 1.00 11.31 C ATOM 101 CH2 TRP A 7 7.180 -1.227 -11.109 1.00 45.44 C ATOM 0 H TRP A 7 7.118 -1.622 -6.373 1.00 2.40 H new ATOM 0 HA TRP A 7 9.039 -1.085 -4.236 1.00 12.15 H new ATOM 0 HB2 TRP A 7 10.560 -0.609 -6.002 1.00 54.42 H new ATOM 0 HB3 TRP A 7 9.655 -2.020 -6.516 1.00 54.42 H new ATOM 0 HD1 TRP A 7 9.943 1.768 -7.251 1.00 55.44 H new ATOM 0 HE1 TRP A 7 8.959 2.261 -9.593 1.00 61.43 H new ATOM 0 HE3 TRP A 7 8.057 -2.873 -8.262 1.00 21.32 H new ATOM 0 HZ2 TRP A 7 7.573 0.823 -11.574 1.00 60.23 H new ATOM 0 HZ3 TRP A 7 6.910 -3.241 -10.409 1.00 11.31 H new ATOM 0 HH2 TRP A 7 6.673 -1.416 -12.044 1.00 45.44 H new ATOM 112 N CYS A 8 7.047 1.126 -5.378 1.00 22.55 N ATOM 113 CA CYS A 8 6.619 2.516 -5.288 1.00 42.21 C ATOM 114 C CYS A 8 6.893 3.081 -3.897 1.00 52.32 C ATOM 115 O CYS A 8 7.239 4.253 -3.750 1.00 45.42 O ATOM 116 CB CYS A 8 5.129 2.635 -5.615 1.00 3.11 C ATOM 117 SG CYS A 8 4.029 1.991 -4.314 1.00 10.44 S ATOM 0 H CYS A 8 6.335 0.488 -5.734 1.00 22.55 H new ATOM 0 HA CYS A 8 7.191 3.094 -6.014 1.00 42.21 H new ATOM 0 HB2 CYS A 8 4.889 3.683 -5.792 1.00 3.11 H new ATOM 0 HB3 CYS A 8 4.928 2.101 -6.543 1.00 3.11 H new ATOM 0 HG CYS A 8 3.790 0.732 -4.532 1.00 10.44 H new