#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bb5 s LEU 2 N 0.00 -0.68 -0.44 0.99 1.43 -0.12 -4.28 118.68 115.57 3bb5 s LEU 2 Ca 0.00 1.03 -0.12 0.00 -1.03 0.00 0.00 54.13 54.01 3bb5 s LEU 2 Cb 0.00 1.92 0.07 0.00 0.03 0.00 0.00 46.19 48.21 3bb5 s LEU 2 CO 0.00 -0.16 0.32 -0.31 0.23 0.00 0.00 176.35 176.43 3bb5 s TYR 3 N 1.81 3.29 -0.55 0.29 1.51 -0.02 -0.90 117.35 122.79 3bb5 s TYR 3 Ca -0.07 -1.24 -0.18 0.00 -1.01 0.00 0.00 57.07 54.57 3bb5 s TYR 3 Cb -0.05 -3.04 0.10 0.00 -0.11 0.00 0.00 41.96 38.85 3bb5 s TYR 3 CO -0.17 -0.82 0.59 -1.58 -1.11 0.00 0.00 175.55 172.46 3bb5 s HIS 4 N 1.53 3.11 -0.16 2.71 5.65 -0.47 -1.16 115.29 126.50 3bb5 s HIS 4 Ca 0.03 -0.96 -0.06 0.00 0.25 0.00 0.00 55.06 54.32 3bb5 s HIS 4 Cb -0.23 -3.75 -0.04 0.00 -1.18 0.00 0.00 32.58 27.38 3bb5 s HIS 4 CO 0.04 -1.11 0.06 -0.51 -0.65 0.00 0.00 174.74 172.58 3bb5 s LEU 5 N 2.25 3.85 0.43 8.88 1.43 0.26 -1.11 118.68 134.67 3bb5 s LEU 5 Ca 0.09 0.14 0.04 0.00 -1.03 0.00 0.00 54.13 53.37 3bb5 s LEU 5 Cb -0.25 -1.95 -0.04 0.00 0.03 0.00 0.00 46.19 43.98 3bb5 s LEU 5 CO 0.06 0.24 0.04 -0.69 0.23 0.00 0.00 176.35 176.23 3bb5 s VAL 6 N -0.05 1.31 -0.29 -1.59 1.01 0.35 -1.11 120.40 120.03 3bb5 s VAL 6 Ca 0.06 -2.00 -0.25 0.00 0.00 0.00 0.00 61.98 59.79 3bb5 s VAL 6 Cb -0.12 -2.55 0.17 0.00 0.00 0.00 0.00 36.38 33.88 3bb5 s VAL 6 CO 0.01 0.00 1.33 -0.76 0.00 0.00 0.00 175.10 175.68 3bb5 s LEU 8 N -3.71 -0.16 -0.67 3.92 1.43 -0.46 -0.87 118.68 118.15 3bb5 s LEU 8 Ca 0.23 0.29 -0.03 0.00 -1.03 0.00 0.00 54.13 53.59 3bb5 s LEU 8 Cb 0.05 1.31 0.17 0.00 0.03 0.00 0.00 46.19 47.76 3bb5 s LEU 8 CO 0.12 -0.06 0.50 -1.61 0.23 0.00 0.00 176.35 175.53 3bb5 s GLU 9 N -0.00 2.71 0.35 1.70 2.02 0.04 -3.50 118.70 122.02 3bb5 s GLU 9 Ca 0.06 -2.63 -0.28 0.00 0.02 0.00 0.00 54.97 52.14 3bb5 s GLU 9 Cb -0.05 -3.80 -0.10 0.00 0.10 0.00 0.00 34.13 30.29 3bb5 s GLU 9 CO -0.13 -1.19 1.33 -2.14 0.02 0.00 0.00 175.26 173.15 3bb5 s PRO 10 N -0.23 4.27 -0.06 0.39 0.02 -1.26 0.44 135.00 138.58 3bb5 s PRO 10 Ca 0.18 2.26 -0.02 0.00 0.02 0.00 0.00 61.00 63.44 3bb5 s PRO 10 Cb -0.18 -3.02 0.04 0.00 0.02 0.00 0.00 34.50 31.36 3bb5 s PRO 10 CO -0.05 -0.27 0.12 -1.21 -0.33 0.00 0.00 177.00 175.26 3bb5 s GLU 11 N -1.89 0.04 0.00 5.54 2.02 -0.38 -4.56 118.70 119.46 3bb5 s GLU 11 Ca 0.50 0.38 0.00 0.00 0.02 0.00 0.00 54.97 55.87 3bb5 s GLU 11 Cb -0.40 -0.24 0.00 0.00 0.10 0.00 0.00 34.13 33.59 3bb5 s GLU 11 CO 0.54 -0.21 0.00 0.41 0.02 0.00 0.00 175.26 176.02 3bb5 n GLY 12 N 4.53 2.65 3.70 -1.39 0.00 -1.26 -4.43 105.19 108.99 3bb5 n GLY 12 Ca -0.20 -2.11 -0.42 0.00 0.00 0.00 0.00 46.02 43.29 3bb5 n GLY 12 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3bb5 s GLU 13 N -2.05 4.26 0.00 1.61 2.02 -1.26 -3.18 118.70 120.10 3bb5 s GLU 13 Ca 0.00 2.18 0.00 0.00 0.02 0.00 0.00 54.97 57.17 3bb5 s GLU 13 Cb 0.00 -3.40 0.00 0.00 0.10 0.00 0.00 34.13 30.83 3bb5 s GLU 13 CO 0.00 -0.59 0.00 0.41 0.02 0.00 0.00 175.26 175.10 3bb5 n GLY 14 N 3.72 0.47 0.16 -1.39 0.00 -1.26 -5.05 105.19 101.83 3bb5 n GLY 14 Ca 0.14 -0.49 0.00 0.00 0.00 0.00 0.00 46.02 45.66 3bb5 n GLY 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3bb5 n ALA 15 N 0.87 1.46 0.00 4.61 0.00 -1.19 -1.76 120.51 124.50 3bb5 n ALA 15 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3bb5 n ALA 15 Cb 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.45 3bb5 n ALA 15 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3bb5 n ASP 17 N -0.20 0.00 -0.15 0.00 8.00 -1.26 -0.94 116.55 122.00 3bb5 n ASP 17 Ca 0.00 0.00 -0.10 0.00 0.71 0.00 0.00 54.79 55.40 3bb5 n ASP 17 Cb 0.01 0.00 0.03 0.00 -0.02 0.00 0.00 41.12 41.14 3bb5 n ASP 17 CO 0.00 0.00 0.00 -0.09 -0.39 0.00 0.00 177.20 176.72 3bb5 h ARG 18 N 0.00 0.96 -1.91 -1.24 9.65 -1.76 -2.59 114.38 117.49 3bb5 h ARG 18 Ca 0.00 -0.39 0.00 0.00 -1.10 0.00 0.00 59.98 58.49 3bb5 h ARG 18 Cb 0.00 -0.04 0.00 0.00 -1.39 0.00 0.00 29.97 28.54 3bb5 h ARG 18 CO 0.00 1.05 0.00 -0.89 2.80 0.00 0.00 179.97 182.93 3bb5 n ILE 19 N -4.12 0.09 0.00 1.20 5.41 -0.11 -1.68 119.36 120.15 3bb5 n ILE 19 Ca 0.01 -0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.75 3bb5 n ILE 19 Cb 0.44 -0.56 0.00 0.00 -0.71 0.00 0.00 39.64 38.81 3bb5 n ILE 19 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 3bb5 n GLU 21 N 0.98 0.00 0.00 0.38 1.02 -0.98 -4.73 120.64 117.31 3bb5 n GLU 21 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 3bb5 n GLU 21 Cb 0.05 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.47 3bb5 n GLU 21 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3bb5 n ALA 22 N 0.00 0.87 0.00 0.62 0.00 -0.67 -1.69 120.51 119.64 3bb5 n ALA 22 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3bb5 n ALA 22 Cb 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 19.45 18.76 3bb5 n ALA 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3bb5 n ALA 24 N 0.61 0.00 -0.10 0.00 0.00 -1.26 -1.60 120.51 118.15 3bb5 n ALA 24 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.38 3bb5 n ALA 24 Cb 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19.45 19.46 3bb5 n ALA 24 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 3bb5 h ILE 25 N 0.00 0.87 -0.32 0.00 2.04 -1.73 -0.69 117.51 117.68 3bb5 h ILE 25 Ca 0.00 -0.08 -0.11 0.00 1.00 0.00 0.00 64.86 65.67 3bb5 h ILE 25 Cb 0.00 0.61 -0.01 0.00 -0.74 0.00 0.00 36.82 36.68 3bb5 h ILE 25 CO 0.00 0.04 -0.26 -0.07 0.00 0.00 0.00 178.15 177.86 3bb5 h LEU 26 N 0.23 0.66 -0.62 1.44 3.38 -1.57 -2.56 115.31 116.27 3bb5 h LEU 26 Ca 0.16 -0.24 -0.02 0.00 0.09 0.00 0.00 57.88 57.87 3bb5 h LEU 26 Cb 0.16 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.70 3bb5 h LEU 26 CO -0.19 0.90 0.31 -0.78 0.09 0.00 0.00 178.44 178.77 3bb5 h ASP 27 N 0.56 0.81 0.53 -0.43 1.82 -1.78 -2.48 116.42 115.45 3bb5 h ASP 27 Ca 0.08 -0.12 0.00 0.00 -0.39 0.00 0.00 57.03 56.59 3bb5 h ASP 27 Cb 0.74 -0.21 0.00 0.00 0.68 0.00 0.00 39.33 40.54 3bb5 h ASP 27 CO 0.06 0.70 0.00 1.23 -1.61 0.00 0.00 179.24 179.62 3bb5 h GLY 28 N 0.85 0.00 1.09 -0.78 0.00 -1.02 -3.28 103.07 99.93 3bb5 h GLY 28 Ca 0.22 0.00 -0.30 0.00 0.00 0.00 0.00 47.33 47.24 3bb5 h GLY 28 CO -0.03 0.00 -1.64 -2.00 0.00 0.00 0.00 176.54 172.87 3bb5 h LEU 29 N 0.00 0.20 -0.60 3.11 5.85 -1.03 -3.39 115.31 119.45 3bb5 h LEU 29 Ca 0.00 -0.35 0.12 0.00 0.84 0.00 0.00 57.88 58.49 3bb5 h LEU 29 Cb 0.26 -0.07 -0.12 0.00 0.37 0.00 0.00 40.66 41.11 3bb5 h LEU 29 CO 0.00 1.31 -0.18 0.00 -0.34 0.00 0.00 178.44 179.22 3bb5 h ALA 30 N 0.66 0.33 0.00 1.25 0.00 -1.53 -0.42 119.26 119.55 3bb5 h ALA 30 Ca -0.27 0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 3bb5 h ALA 30 Cb 2.00 0.51 -0.00 0.00 0.00 0.00 0.00 17.79 20.30 3bb5 h ALA 30 CO 0.11 -0.47 -0.01 -1.00 0.00 0.00 0.00 179.25 177.89 3bb5 h PRO 31 N -0.03 0.00 0.00 0.00 0.13 -1.76 -1.77 132.00 128.57 3bb5 h PRO 31 Ca 0.28 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.41 3bb5 h PRO 31 Cb 0.47 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.60 3bb5 h PRO 31 CO -0.63 0.01 -0.45 0.39 -0.23 0.00 0.00 178.00 177.08 3bb5 n GLU 32 N -3.23 0.24 -3.55 0.86 1.02 -0.19 -4.71 120.64 111.07 3bb5 n GLU 32 Ca -0.03 0.10 -0.41 0.00 -0.02 0.00 0.00 57.16 56.80 3bb5 n GLU 32 Cb 0.10 -1.68 -0.10 0.00 -0.02 0.00 0.00 31.44 29.74 3bb5 n GLU 32 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 3bb5 s LEU 33 N -4.08 5.21 0.54 -4.62 1.43 -0.66 -4.98 118.68 111.52 3bb5 s LEU 33 Ca 0.08 -1.38 0.25 0.00 -1.03 0.00 0.00 54.13 52.05 3bb5 s LEU 33 Cb 0.14 -2.04 1.44 0.00 0.03 0.00 0.00 46.19 45.75 3bb5 s LEU 33 CO 0.68 -0.54 2.02 -0.65 0.23 0.00 0.00 176.35 178.09 3bb5 h PRO 34 N 8.50 0.00 0.00 1.29 0.11 -1.84 -2.06 132.00 138.00 3bb5 h PRO 34 Ca -0.25 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.86 3bb5 h PRO 34 Cb 1.09 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.20 3bb5 h PRO 34 CO 0.77 0.00 -0.35 0.41 -0.21 0.00 0.00 178.00 178.63 3bb5 n GLY 35 N -1.58 -1.36 3.45 -0.55 0.00 -1.26 -4.68 105.19 99.22 3bb5 n GLY 35 Ca 0.07 -0.25 -0.44 0.00 0.00 0.00 0.00 46.02 45.40 3bb5 n GLY 35 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3bb5 s LEU 36 N -3.18 4.99 0.05 0.99 0.20 -0.77 -1.42 118.68 119.53 3bb5 s LEU 36 Ca 0.11 -0.85 0.20 0.00 0.69 0.00 0.00 54.13 54.29 3bb5 s LEU 36 Cb 0.17 -2.42 -0.17 0.00 -0.43 0.00 0.00 46.19 43.34 3bb5 s LEU 36 CO 0.65 -0.76 0.70 0.35 -0.29 0.00 0.00 176.35 177.00 3bb5 n THR 37 N 5.53 0.66 -3.70 3.68 -2.24 0.29 -4.74 114.28 113.76 3bb5 n THR 37 Ca -0.07 -0.61 -0.11 0.00 -2.27 0.00 0.00 64.05 60.99 3bb5 n THR 37 Cb 0.46 -0.35 -0.10 0.00 -2.10 0.00 0.00 70.33 68.24 3bb5 n THR 37 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 3bb5 s GLU 38 N -3.20 0.45 -0.09 -0.78 2.12 -1.24 -4.99 118.70 110.96 3bb5 s GLU 38 Ca -0.05 0.77 0.03 0.00 0.36 0.00 0.00 54.97 56.08 3bb5 s GLU 38 Cb 0.10 0.06 0.01 0.00 0.26 0.00 0.00 34.13 34.56 3bb5 s GLU 38 CO 0.84 -0.13 -0.19 0.12 -0.54 0.00 0.00 175.26 175.35 3bb5 s PHE 39 N 1.09 2.17 0.01 5.30 5.36 -1.26 -0.79 117.98 129.87 3bb5 s PHE 39 Ca -0.07 -0.90 0.01 0.00 -0.96 0.00 0.00 56.93 55.00 3bb5 s PHE 39 Cb -0.07 -1.49 -0.01 0.00 -0.34 0.00 0.00 43.02 41.11 3bb5 s PHE 39 CO -0.09 -0.40 -0.03 1.03 -1.46 0.00 0.00 175.22 174.27 3bb5 s ARG 40 N 0.55 0.26 -0.01 10.12 1.81 -0.63 -5.00 118.95 126.05 3bb5 s ARG 40 Ca -0.15 -0.40 -0.10 0.00 -1.72 0.00 0.00 55.73 53.35 3bb5 s ARG 40 Cb -0.17 -0.04 0.01 0.00 -0.45 0.00 0.00 34.95 34.30 3bb5 s ARG 40 CO 0.05 -0.00 0.21 -3.38 -0.68 0.00 0.00 175.30 171.50 3bb5 s HIS 41 N -0.87 -0.07 0.00 -0.53 -3.43 -1.26 -1.18 115.29 107.96 3bb5 s HIS 41 Ca -0.08 0.08 0.00 0.00 -0.80 0.00 0.00 55.06 54.26 3bb5 s HIS 41 Cb -0.06 0.02 0.00 0.00 -1.43 0.00 0.00 32.58 31.10 3bb5 s HIS 41 CO -0.00 -0.31 0.00 0.41 -2.00 0.00 0.00 174.74 172.84 3bb5 n GLY 42 N 1.54 -0.90 3.77 -1.38 0.00 -0.37 -4.99 105.19 102.86 3bb5 n GLY 42 Ca -0.21 -1.01 -0.38 0.00 0.00 0.00 0.00 46.02 44.42 3bb5 n GLY 42 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3bb5 s PRO 43 N -2.00 4.22 -0.53 1.61 0.04 -1.26 -2.23 135.00 134.85 3bb5 s PRO 43 Ca 0.00 1.68 -0.29 0.00 0.04 0.00 0.00 61.00 62.44 3bb5 s PRO 43 Cb 0.00 -2.72 0.03 0.00 0.04 0.00 0.00 34.50 31.84 3bb5 s PRO 43 CO 0.00 -0.13 1.22 1.21 0.04 0.00 0.00 177.00 179.34 3bb5 s ASN 44 N -1.27 6.47 0.37 6.66 2.47 -0.32 -4.90 114.94 124.42 3bb5 s ASN 44 Ca 0.55 0.32 0.20 0.00 0.42 0.00 0.00 52.86 54.35 3bb5 s ASN 44 Cb -0.27 -2.55 0.54 0.00 -1.45 0.00 0.00 41.25 37.51 3bb5 s ASN 44 CO 0.34 -1.42 1.66 0.03 -3.72 0.00 0.00 177.10 173.99 3bb5 h ARG 45 N 9.71 0.00 -6.81 0.43 2.47 -1.93 -3.46 114.38 114.79 3bb5 h ARG 45 Ca -0.25 0.00 -0.53 0.00 -1.26 0.00 0.00 59.98 57.94 3bb5 h ARG 45 Cb 1.07 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 29.38 3bb5 h ARG 45 CO 1.16 0.33 -1.05 -3.47 0.56 0.00 0.00 179.97 177.50 3bb5 n ASP 46 N -3.33 -4.60 0.28 7.04 2.03 -1.26 -4.81 116.55 111.90 3bb5 n ASP 46 Ca 0.01 -1.10 0.15 0.00 0.52 0.00 0.00 54.79 54.37 3bb5 n ASP 46 Cb 0.56 -1.73 0.81 0.00 -0.72 0.00 0.00 41.12 40.04 3bb5 n ASP 46 CO 0.00 0.00 0.00 -0.26 -1.92 0.00 0.00 177.20 175.02 3bb5 h PHE 47 N -1.28 0.00 -0.02 -0.67 0.04 -2.02 -2.05 116.94 110.94 3bb5 h PHE 47 Ca -0.66 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.11 3bb5 h PHE 47 Cb 1.40 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.55 3bb5 h PHE 47 CO 0.29 0.08 -0.42 0.39 -0.60 0.00 0.00 178.31 178.05 3bb5 n GLU 48 N -3.56 1.25 -3.51 1.51 1.02 -1.26 -4.98 120.64 111.11 3bb5 n GLU 48 Ca -0.02 -1.01 -0.19 0.00 -0.02 0.00 0.00 57.16 55.92 3bb5 n GLU 48 Cb 0.20 -1.48 0.06 0.00 -0.02 0.00 0.00 31.44 30.21 3bb5 n GLU 48 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 3bb5 n GLN 49 N 0.01 -4.88 -0.14 3.49 6.02 -0.77 -4.94 117.38 116.17 3bb5 n GLN 49 Ca 0.10 0.75 0.08 0.00 -0.01 0.00 0.00 57.00 57.92 3bb5 n GLN 49 Cb 0.46 -5.51 0.11 0.00 1.02 0.00 0.00 30.24 26.32 3bb5 n GLN 49 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 3bb5 n LYS 50 N -4.02 1.13 -2.09 -1.09 5.02 -1.26 -4.74 118.16 111.11 3bb5 n LYS 50 Ca -0.24 -2.25 -0.03 0.00 -2.02 0.00 0.00 58.31 53.77 3bb5 n LYS 50 Cb 0.66 -1.30 0.07 0.00 -0.02 0.00 0.00 35.03 34.43 3bb5 n LYS 50 CO 0.00 0.00 0.00 -1.13 -0.52 0.00 0.00 177.40 175.75 3bb5 n SER 51 N -1.15 -1.14 0.18 4.39 3.41 -1.26 -5.01 113.62 113.04 3bb5 n SER 51 Ca 0.13 -1.95 0.13 0.00 -0.26 0.00 0.00 58.87 56.92 3bb5 n SER 51 Cb 0.63 0.50 0.64 0.00 -0.26 0.00 0.00 64.21 65.72 3bb5 n SER 51 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 3bb5 h GLU 52 N 0.63 0.00 0.00 4.33 4.39 -1.95 -1.55 114.58 120.43 3bb5 h GLU 52 Ca -0.41 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.26 3bb5 h GLU 52 Cb 1.26 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.90 3bb5 h GLU 52 CO -0.18 0.00 -0.16 -0.09 -1.16 0.00 0.00 179.01 177.42 3bb5 h ARG 53 N 0.00 0.00 -3.22 2.33 2.43 -1.96 -3.40 114.38 110.55 3bb5 h ARG 53 Ca 0.00 0.00 -0.63 0.00 -0.81 0.00 0.00 59.98 58.54 3bb5 h ARG 53 Cb 0.16 0.00 -0.41 0.00 -0.42 0.00 0.00 29.97 29.30 3bb5 h ARG 53 CO 0.00 0.16 -0.63 0.71 -1.51 0.00 0.00 179.97 178.71 3bb5 s TYR 54 N -3.73 3.17 -0.77 2.20 2.02 -0.58 -4.48 117.35 115.18 3bb5 s TYR 54 Ca 0.00 -3.15 0.22 0.00 -0.37 0.00 0.00 57.07 53.77 3bb5 s TYR 54 Cb 0.10 -2.66 0.88 0.00 -0.40 0.00 0.00 41.96 39.88 3bb5 s TYR 54 CO 0.61 -0.68 1.68 -0.35 -1.57 0.00 0.00 175.55 175.24 3bb5 n PRO 55 N 2.74 0.11 -3.80 -1.71 -0.04 -1.23 -4.57 135.00 126.52 3bb5 n PRO 55 Ca 0.11 0.26 -0.13 0.00 -0.04 0.00 0.00 63.50 63.70 3bb5 n PRO 55 Cb 0.34 -1.68 -0.09 0.00 -0.04 0.00 0.00 33.50 32.02 3bb5 n PRO 55 CO 0.00 0.00 0.00 -0.47 -0.04 0.00 0.00 175.50 174.99 3bb5 s TYR 56 N -3.13 -0.12 0.23 0.54 5.04 -1.26 -1.17 117.35 117.48 3bb5 s TYR 56 Ca 0.08 0.18 -0.16 0.00 -2.44 0.00 0.00 57.07 54.72 3bb5 s TYR 56 Cb 0.12 0.05 0.06 0.00 0.35 0.00 0.00 41.96 42.54 3bb5 s TYR 56 CO 0.41 -0.34 0.81 0.41 -1.34 0.00 0.00 175.55 175.50 3bb5 n GLY 57 N 1.44 0.86 3.54 8.97 0.00 -0.95 -1.36 105.19 117.70 3bb5 n GLY 57 Ca -0.21 -1.16 -0.09 0.00 0.00 0.00 0.00 46.02 44.56 3bb5 n GLY 57 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3bb5 s PHE 58 N -2.85 0.05 -0.04 1.61 -0.12 -0.05 -1.24 117.98 115.35 3bb5 s PHE 58 Ca 0.17 -0.41 -0.01 0.00 -0.05 0.00 0.00 56.93 56.63 3bb5 s PHE 58 Cb -0.03 0.32 0.03 0.00 -0.63 0.00 0.00 43.02 42.70 3bb5 s PHE 58 CO 0.07 -0.94 0.03 -1.17 -0.05 0.00 0.00 175.22 173.16 3bb5 s LEU 59 N -2.92 0.63 -0.20 -1.99 2.96 -0.32 -0.50 118.68 116.34 3bb5 s LEU 59 Ca 0.13 0.03 -0.05 0.00 -0.22 0.00 0.00 54.13 54.03 3bb5 s LEU 59 Cb -0.01 -0.17 -0.02 0.00 0.50 0.00 0.00 46.19 46.49 3bb5 s LEU 59 CO 0.01 -0.18 -0.01 0.00 -1.32 0.00 0.00 176.35 174.85 3bb5 s THR 61 N 1.00 5.00 0.00 0.00 2.01 0.03 -1.36 115.64 122.31 3bb5 s THR 61 Ca 0.01 0.93 0.04 0.00 0.31 0.00 0.00 61.69 62.99 3bb5 s THR 61 Cb -0.14 -3.92 -0.03 0.00 0.01 0.00 0.00 72.50 68.41 3bb5 s THR 61 CO 0.01 -0.02 -0.12 -0.36 -0.69 0.00 0.00 174.62 173.45 3bb5 s PHE 62 N 2.48 2.75 -0.12 4.92 0.08 -0.08 -0.55 117.98 127.46 3bb5 s PHE 62 Ca 0.24 -0.13 0.17 0.00 0.12 0.00 0.00 56.93 57.33 3bb5 s PHE 62 Cb -0.15 -1.57 0.20 0.00 -0.57 0.00 0.00 43.02 40.92 3bb5 s PHE 62 CO 0.10 0.30 1.51 1.79 -0.10 0.00 0.00 175.22 178.81 3bb5 h THR 63 N 3.95 0.79 -2.79 0.64 1.35 -1.54 -0.30 112.91 115.02 3bb5 h THR 63 Ca -0.48 -2.00 0.09 0.00 -0.55 0.00 0.00 66.41 63.47 3bb5 h THR 63 Cb 1.16 2.31 -0.05 0.00 -1.73 0.00 0.00 68.15 69.84 3bb5 h THR 63 CO 0.51 0.43 0.33 1.51 -0.25 0.00 0.00 175.52 178.05 3bb5 s ASP 64 N -6.42 -0.18 0.38 5.36 1.47 -1.26 -4.59 116.67 111.42 3bb5 s ASP 64 Ca 0.04 -0.64 0.08 0.00 1.18 0.00 0.00 52.55 53.21 3bb5 s ASP 64 Cb 0.08 0.67 0.81 0.00 -0.34 0.00 0.00 42.92 44.13 3bb5 s ASP 64 CO 0.73 -1.25 1.96 0.50 0.68 0.00 0.00 175.17 177.79 3bb5 h LYS 65 N 2.00 0.66 0.00 2.11 1.63 -1.92 -1.12 116.57 119.92 3bb5 h LYS 65 Ca -0.23 -0.04 -0.05 0.00 -0.85 0.00 0.00 60.65 59.48 3bb5 h LYS 65 Cb 1.24 -0.15 -0.01 0.00 -0.60 0.00 0.00 32.23 32.72 3bb5 h LYS 65 CO 0.27 0.43 -0.25 0.00 -3.45 0.00 0.00 179.45 176.45 3bb5 h ALA 66 N 1.63 1.44 -0.19 5.00 0.00 -1.98 -0.28 119.26 124.88 3bb5 h ALA 66 Ca 0.31 -0.23 -0.12 0.00 0.00 0.00 0.00 54.91 54.87 3bb5 h ALA 66 Cb 0.33 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.08 3bb5 h ALA 66 CO -0.10 0.32 -0.36 0.00 0.00 0.00 0.00 179.25 179.11 3bb5 h ALA 67 N 1.75 0.30 -0.69 0.00 0.00 -1.58 -2.11 119.26 116.92 3bb5 h ALA 67 Ca -0.00 -0.43 -0.04 0.00 0.00 0.00 0.00 54.91 54.44 3bb5 h ALA 67 Cb 0.49 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 3bb5 h ALA 67 CO 0.03 0.36 0.28 1.25 0.00 0.00 0.00 179.25 181.18 3bb5 h LEU 68 N 0.24 0.93 -0.28 0.00 5.85 -1.01 -2.33 115.31 118.71 3bb5 h LEU 68 Ca 0.01 -0.13 -0.09 0.00 0.84 0.00 0.00 57.88 58.51 3bb5 h LEU 68 Cb 0.95 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.74 3bb5 h LEU 68 CO 0.08 0.82 -0.18 0.44 -0.34 0.00 0.00 178.44 179.26 3bb5 h ASP 69 N 1.00 0.64 -0.73 1.25 3.32 -1.01 -1.31 116.42 119.57 3bb5 h ASP 69 Ca 0.23 -0.43 0.03 0.00 0.02 0.00 0.00 57.03 56.88 3bb5 h ASP 69 Cb 0.18 -0.18 -0.05 0.00 0.22 0.00 0.00 39.33 39.51 3bb5 h ASP 69 CO -0.02 0.93 0.46 0.00 -1.72 0.00 0.00 179.24 178.89 3bb5 h ALA 70 N 0.72 0.96 -0.10 3.45 0.00 -1.28 -2.45 119.26 120.56 3bb5 h ALA 70 Ca 0.06 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 3bb5 h ALA 70 Cb 0.72 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 3bb5 h ALA 70 CO 0.05 0.25 0.06 -0.92 0.00 0.00 0.00 179.25 178.69 3bb5 h TYR 71 N 0.90 0.14 -0.11 0.00 3.20 -1.36 -2.79 116.97 116.95 3bb5 h TYR 71 Ca 0.29 -0.00 0.04 0.00 3.14 0.00 0.00 58.73 62.21 3bb5 h TYR 71 Cb 0.02 -0.05 -0.06 0.00 1.54 0.00 0.00 36.73 38.18 3bb5 h TYR 71 CO -0.04 0.15 -0.33 0.00 -1.64 0.00 0.00 178.16 176.30 3bb5 h ALA 72 N 0.98 -0.40 0.00 1.82 0.00 -0.92 -2.45 119.26 118.28 3bb5 h ALA 72 Ca 0.04 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.96 3bb5 h ALA 72 Cb 0.05 0.61 0.00 0.00 0.00 0.00 0.00 17.79 18.45 3bb5 h ALA 72 CO -0.01 -0.81 0.00 1.33 0.00 0.00 0.00 179.25 179.76 3bb5 n VAL 73 N -5.41 0.05 -2.01 0.00 0.24 -0.95 -4.41 118.33 105.84 3bb5 n VAL 73 Ca -0.03 0.01 -0.42 0.00 -2.04 0.00 0.00 64.34 61.86 3bb5 n VAL 73 Cb 0.33 -0.53 -0.03 0.00 -1.47 0.00 0.00 33.84 32.14 3bb5 n VAL 73 CO 0.00 0.00 0.00 -2.28 -2.14 0.00 0.00 176.83 172.41 3bb5 s HIS 74 N -2.74 2.77 0.38 6.34 5.04 -0.92 -4.86 115.29 121.30 3bb5 s HIS 74 Ca 0.22 0.57 0.13 0.00 -1.54 0.00 0.00 55.06 54.44 3bb5 s HIS 74 Cb 0.19 -3.86 0.95 0.00 0.04 0.00 0.00 32.58 29.90 3bb5 s HIS 74 CO 0.47 -3.30 1.83 -1.35 -2.34 0.00 0.00 174.74 170.05 3bb5 h PRO 75 N 7.65 0.53 -0.69 2.88 0.11 -1.89 0.45 132.00 141.04 3bb5 h PRO 75 Ca -0.42 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 65.62 3bb5 h PRO 75 Cb 1.20 -0.12 -0.03 0.00 0.11 0.00 0.00 31.00 32.16 3bb5 h PRO 75 CO 0.91 0.35 0.26 1.15 -0.21 0.00 0.00 178.00 180.47 3bb5 h THR 76 N 0.55 1.25 -0.23 -1.15 2.02 -1.94 -1.16 112.91 112.25 3bb5 h THR 76 Ca 0.50 -0.79 -0.04 0.00 0.77 0.00 0.00 66.41 66.85 3bb5 h THR 76 Cb 1.05 0.47 -0.01 0.00 -1.74 0.00 0.00 68.15 67.91 3bb5 h THR 76 CO -0.24 0.31 -0.03 -0.74 0.37 0.00 0.00 175.52 175.20 3bb5 h HIS 77 N 0.99 0.46 -0.75 3.16 -0.00 -1.26 -2.34 115.15 115.42 3bb5 h HIS 77 Ca 0.23 -0.09 0.09 0.00 -0.00 0.00 0.00 60.37 60.60 3bb5 h HIS 77 Cb 0.23 -0.12 -0.05 0.00 -0.00 0.00 0.00 27.41 27.47 3bb5 h HIS 77 CO 0.02 0.62 0.49 1.96 -0.00 0.00 0.00 177.93 181.02 3bb5 h GLN 78 N 0.17 0.66 -0.10 5.26 4.20 -0.90 0.32 115.11 124.71 3bb5 h GLN 78 Ca 0.06 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.72 3bb5 h GLN 78 Cb 0.46 -0.15 -0.00 0.00 0.30 0.00 0.00 27.48 28.08 3bb5 h GLN 78 CO 0.02 0.43 0.02 -0.09 -0.67 0.00 0.00 178.83 178.54 3bb5 h ARG 79 N 0.68 0.16 -0.51 1.46 2.43 -1.08 -2.14 114.38 115.36 3bb5 h ARG 79 Ca 0.34 -0.04 -0.05 0.00 -0.81 0.00 0.00 59.98 59.43 3bb5 h ARG 79 Cb 0.44 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.95 3bb5 h ARG 79 CO -0.12 0.35 0.14 0.00 -1.51 0.00 0.00 179.97 178.82 3bb5 h ALA 80 N 0.80 0.68 -0.79 2.80 0.00 -0.83 -3.02 119.26 118.90 3bb5 h ALA 80 Ca 0.03 -0.20 0.10 0.00 0.00 0.00 0.00 54.91 54.84 3bb5 h ALA 80 Cb 0.26 -0.20 -0.07 0.00 0.00 0.00 0.00 17.79 17.78 3bb5 h ALA 80 CO 0.00 0.36 0.43 0.78 0.00 0.00 0.00 179.25 180.82 3bb5 h GLY 81 N 0.71 1.22 -1.92 0.00 0.00 -0.41 -2.08 103.07 100.60 3bb5 h GLY 81 Ca 0.16 -0.27 0.00 0.00 0.00 0.00 0.00 47.33 47.22 3bb5 h GLY 81 CO -0.00 0.08 0.00 0.61 0.00 0.00 0.00 176.54 177.23 3bb5 n GLY 82 N -1.31 0.16 1.37 4.60 0.00 -0.81 -1.76 105.19 107.43 3bb5 n GLY 82 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 3bb5 n GLY 82 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3bb5 n LEU 84 N 0.92 0.00 -0.30 0.99 4.77 -0.78 -1.30 117.00 121.30 3bb5 n LEU 84 Ca 0.00 0.00 0.04 0.00 -0.03 0.00 0.00 56.01 56.02 3bb5 n LEU 84 Cb 0.04 0.00 0.19 0.00 -2.33 0.00 0.00 43.42 41.32 3bb5 n LEU 84 CO 0.00 0.00 1.14 0.58 -1.33 0.00 0.00 177.39 177.78 3bb5 h VAL 85 N 0.00 0.87 0.00 4.08 2.07 -1.63 -0.59 116.25 121.04 3bb5 h VAL 85 Ca 0.00 -0.26 0.00 0.00 0.82 0.00 0.00 66.70 67.26 3bb5 h VAL 85 Cb 0.00 0.03 0.00 0.00 -1.52 0.00 0.00 31.29 29.80 3bb5 h VAL 85 CO 0.00 0.14 0.00 0.00 0.02 0.00 0.00 177.57 177.73 3bb5 h ALA 86 N 1.49 1.00 -0.01 1.67 0.00 -1.45 -3.27 119.26 118.69 3bb5 h ALA 86 Ca 0.42 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.33 3bb5 h ALA 86 Cb 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.24 3bb5 h ALA 86 CO -0.28 0.00 -0.39 0.43 0.00 0.00 0.00 179.25 179.01 3bb5 n SER 87 N -2.41 1.30 -4.62 0.00 7.64 -0.26 -5.01 113.62 110.27 3bb5 n SER 87 Ca 0.01 -1.15 -0.24 0.00 1.01 0.00 0.00 58.87 58.50 3bb5 n SER 87 Cb 0.19 0.61 -0.08 0.00 -1.01 0.00 0.00 64.21 63.92 3bb5 n SER 87 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3bb5 s ARG 89 N -3.44 4.19 -1.47 0.00 3.52 0.17 -1.83 118.95 120.09 3bb5 s ARG 89 Ca 0.30 2.36 -0.12 0.00 -0.13 0.00 0.00 55.73 58.13 3bb5 s ARG 89 Cb -0.07 -3.62 0.06 0.00 -1.56 0.00 0.00 34.95 29.76 3bb5 s ARG 89 CO 0.19 -0.75 1.05 0.09 -0.81 0.00 0.00 175.30 175.07 3bb5 n ASN 90 N 5.68 -5.30 0.00 -2.12 5.03 -1.26 -1.95 115.26 115.34 3bb5 n ASN 90 Ca 0.16 -0.70 0.00 0.00 0.87 0.00 0.00 54.58 54.91 3bb5 n ASN 90 Cb 0.40 -4.27 0.00 0.00 -1.02 0.00 0.00 39.78 34.89 3bb5 n ASN 90 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3bb5 n GLY 91 N -1.80 3.35 0.30 7.41 0.00 -0.76 -2.67 105.19 111.02 3bb5 n GLY 91 Ca 0.03 -0.16 0.19 0.00 0.00 0.00 0.00 46.02 46.08 3bb5 n GLY 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3bb5 h ALA 92 N -0.93 1.01 0.00 4.61 0.00 -1.86 -1.79 119.26 120.31 3bb5 h ALA 92 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3bb5 h ALA 92 Cb 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 3bb5 h ALA 92 CO 0.00 0.01 0.00 -0.44 0.00 0.00 0.00 179.25 178.82 3bb5 h ASP 93 N 0.00 0.00 -0.52 0.00 3.32 -1.75 -2.56 116.42 114.91 3bb5 h ASP 93 Ca -0.00 0.00 -0.11 0.00 0.02 0.00 0.00 57.03 56.94 3bb5 h ASP 93 Cb 0.35 0.00 -0.07 0.00 0.22 0.00 0.00 39.33 39.83 3bb5 h ASP 93 CO 0.00 0.00 0.15 0.61 -1.72 0.00 0.00 179.24 178.28 3bb5 n GLY 94 N -0.44 2.97 3.01 2.75 0.00 -0.67 -4.85 105.19 107.96 3bb5 n GLY 94 Ca -0.01 -0.72 -0.24 0.00 0.00 0.00 0.00 46.02 45.05 3bb5 n GLY 94 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3bb5 s ILE 95 N -2.34 1.08 -0.21 -0.61 1.01 -0.97 -0.78 121.20 118.39 3bb5 s ILE 95 Ca 0.41 -0.45 -0.05 0.00 0.00 0.00 0.00 60.65 60.56 3bb5 s ILE 95 Cb 0.32 -1.00 -0.02 0.00 0.01 0.00 0.00 42.46 41.77 3bb5 s ILE 95 CO 0.11 0.34 0.00 -0.22 0.00 0.00 0.00 174.94 175.17 3bb5 s LEU 96 N 0.66 3.24 -0.21 2.97 2.96 -1.26 -5.02 118.68 122.03 3bb5 s LEU 96 Ca -0.14 -0.22 0.02 0.00 -0.22 0.00 0.00 54.13 53.57 3bb5 s LEU 96 Cb -0.16 -1.83 0.04 0.00 0.50 0.00 0.00 46.19 44.75 3bb5 s LEU 96 CO 0.03 0.05 -0.15 -0.69 -1.32 0.00 0.00 176.35 174.27 3bb5 s VAL 97 N 1.11 2.00 -0.14 1.68 1.01 -1.26 -4.21 120.40 120.59 3bb5 s VAL 97 Ca 0.03 -1.18 -0.06 0.00 0.00 0.00 0.00 61.98 60.76 3bb5 s VAL 97 Cb -0.14 -1.96 -0.04 0.00 0.00 0.00 0.00 36.38 34.23 3bb5 s VAL 97 CO 0.01 0.27 0.09 -0.69 0.00 0.00 0.00 175.10 174.78 3bb5 s VAL 98 N 1.25 5.06 -0.59 2.92 1.01 -0.27 -4.99 120.40 124.79 3bb5 s VAL 98 Ca -0.01 0.05 0.04 0.00 0.00 0.00 0.00 61.98 62.06 3bb5 s VAL 98 Cb -0.16 -3.22 0.15 0.00 0.00 0.00 0.00 36.38 33.16 3bb5 s VAL 98 CO -0.09 0.56 0.38 -1.81 0.00 0.00 0.00 175.10 174.14 3bb5 s ASP 99 N -0.50 4.23 -0.00 3.32 1.01 -1.26 -0.57 116.67 122.90 3bb5 s ASP 99 Ca 0.11 -3.40 -0.30 0.00 0.71 0.00 0.00 52.55 49.67 3bb5 s ASP 99 Cb -0.12 -1.45 -0.03 0.00 1.01 0.00 0.00 42.92 42.33 3bb5 s ASP 99 CO 0.02 -0.15 0.97 -0.76 0.21 0.00 0.00 175.17 175.46 3bb5 s LEU 100 N -0.77 4.37 -0.50 1.23 1.43 -0.31 -4.84 118.68 119.29 3bb5 s LEU 100 Ca 0.22 1.65 -0.19 0.00 -1.03 0.00 0.00 54.13 54.78 3bb5 s LEU 100 Cb -0.12 -3.55 0.06 0.00 0.03 0.00 0.00 46.19 42.60 3bb5 s LEU 100 CO -0.10 -0.25 0.60 -0.70 0.23 0.00 0.00 176.35 176.13 3bb5 s GLU 101 N 0.99 3.12 0.00 1.70 2.12 -1.26 -0.84 118.70 124.52 3bb5 s GLU 101 Ca 0.51 -0.89 0.13 0.00 0.36 0.00 0.00 54.97 55.08 3bb5 s GLU 101 Cb -0.21 -4.09 0.10 0.00 0.26 0.00 0.00 34.13 30.19 3bb5 s GLU 101 CO 0.28 -1.18 0.90 1.33 -0.54 0.00 0.00 175.26 176.04