#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bb5 s LEU -4 N 0.00 3.85 0.09 1.20 2.96 -1.26 -5.06 118.68 120.46 3bb5 s LEU -4 Ca 0.00 0.15 -0.29 0.00 -0.22 0.00 0.00 54.13 53.77 3bb5 s LEU -4 Cb 0.00 -1.95 -0.16 0.00 0.50 0.00 0.00 46.19 44.58 3bb5 s LEU -4 CO 0.00 0.25 0.69 0.00 -1.32 0.00 0.00 176.35 175.97 3bb5 n TYR -3 N 3.01 0.07 -4.04 5.38 9.36 -1.26 -5.00 117.16 124.69 3bb5 n TYR -3 Ca -0.18 0.88 -0.30 0.00 3.32 0.00 0.00 57.90 61.62 3bb5 n TYR -3 Cb 0.53 -1.75 -0.16 0.00 -0.63 0.00 0.00 39.34 37.33 3bb5 n TYR -3 CO 0.00 0.00 0.00 0.12 0.22 0.00 0.00 176.86 177.20 3bb5 s PHE -2 N -0.43 2.17 -0.44 2.98 5.36 -1.26 -5.04 117.98 121.32 3bb5 s PHE -2 Ca 0.67 -1.22 -0.45 0.00 -0.96 0.00 0.00 56.93 54.97 3bb5 s PHE -2 Cb -0.95 -1.60 -0.19 0.00 -0.34 0.00 0.00 43.02 39.94 3bb5 s PHE -2 CO 0.49 -0.66 1.63 0.00 -1.46 0.00 0.00 175.22 175.21 3bb5 n GLN -1 N 4.75 0.27 0.00 10.12 10.64 -1.26 -5.11 117.38 136.79 3bb5 n GLN -1 Ca -0.17 0.10 0.00 0.00 -1.83 0.00 0.00 57.00 55.10 3bb5 n GLN -1 Cb 0.50 -1.64 0.00 0.00 -0.86 0.00 0.00 30.24 28.24 3bb5 n GLN -1 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 3bb5 n GLY 0 N 4.01 0.25 3.65 2.61 0.00 -1.26 -5.17 105.19 109.27 3bb5 n GLY 0 Ca 0.30 0.44 -0.02 0.00 0.00 0.00 0.00 46.02 46.74 3bb5 n GLY 0 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3bb5 s LEU 2 N 0.00 -0.43 -0.37 0.99 1.43 -0.32 -4.31 118.68 115.67 3bb5 s LEU 2 Ca 0.00 0.69 -0.11 0.00 -1.03 0.00 0.00 54.13 53.68 3bb5 s LEU 2 Cb 0.00 1.64 0.02 0.00 0.03 0.00 0.00 46.19 47.88 3bb5 s LEU 2 CO 0.00 -0.11 0.21 -0.31 0.23 0.00 0.00 176.35 176.37 3bb5 s TYR 3 N 1.29 3.24 -0.39 0.29 1.51 -0.35 -0.27 117.35 122.68 3bb5 s TYR 3 Ca -0.09 -0.91 -0.13 0.00 -1.01 0.00 0.00 57.07 54.93 3bb5 s TYR 3 Cb -0.03 -2.45 0.02 0.00 -0.11 0.00 0.00 41.96 39.39 3bb5 s TYR 3 CO -0.14 -0.63 0.26 -1.58 -1.11 0.00 0.00 175.55 172.35 3bb5 s HIS 4 N 1.57 3.24 -0.17 2.71 5.65 0.41 -0.67 115.29 128.03 3bb5 s HIS 4 Ca 0.02 -0.63 -0.02 0.00 0.25 0.00 0.00 55.06 54.68 3bb5 s HIS 4 Cb -0.19 -2.53 -0.01 0.00 -1.18 0.00 0.00 32.58 28.67 3bb5 s HIS 4 CO 0.07 -0.57 -0.08 -1.17 -0.65 0.00 0.00 174.74 172.34 3bb5 s LEU 5 N 1.65 2.86 0.43 8.88 2.96 0.44 -0.40 118.68 135.51 3bb5 s LEU 5 Ca 0.04 -0.32 0.05 0.00 -0.22 0.00 0.00 54.13 53.68 3bb5 s LEU 5 Cb -0.19 -1.68 -0.06 0.00 0.50 0.00 0.00 46.19 44.76 3bb5 s LEU 5 CO 0.09 0.10 0.02 -0.69 -1.32 0.00 0.00 176.35 174.54 3bb5 s VAL 6 N 0.78 1.62 -0.27 1.68 1.01 0.23 -1.14 120.40 124.31 3bb5 s VAL 6 Ca -0.03 -2.00 -0.26 0.00 0.00 0.00 0.00 61.98 59.69 3bb5 s VAL 6 Cb -0.15 -2.71 0.13 0.00 0.00 0.00 0.00 36.38 33.65 3bb5 s VAL 6 CO 0.01 0.00 1.04 -0.76 0.00 0.00 0.00 175.10 175.40 3bb5 s LEU 8 N -3.73 -0.42 -0.84 3.92 1.43 0.01 -0.55 118.68 118.49 3bb5 s LEU 8 Ca 0.26 0.78 -0.01 0.00 -1.03 0.00 0.00 54.13 54.13 3bb5 s LEU 8 Cb 0.07 1.85 0.21 0.00 0.03 0.00 0.00 46.19 48.35 3bb5 s LEU 8 CO 0.13 -0.17 0.71 -0.70 0.23 0.00 0.00 176.35 176.55 3bb5 s GLU 9 N 0.04 3.09 0.36 1.70 2.12 0.22 -3.53 118.70 122.70 3bb5 s GLU 9 Ca 0.03 -3.23 -0.28 0.00 0.36 0.00 0.00 54.97 51.85 3bb5 s GLU 9 Cb -0.04 -3.86 -0.10 0.00 0.26 0.00 0.00 34.13 30.39 3bb5 s GLU 9 CO -0.06 -1.26 1.33 -2.14 -0.54 0.00 0.00 175.26 172.60 3bb5 s PRO 10 N -1.25 4.20 -0.03 4.30 0.02 -1.26 -1.14 135.00 139.83 3bb5 s PRO 10 Ca 0.26 2.26 -0.01 0.00 0.02 0.00 0.00 61.00 63.53 3bb5 s PRO 10 Cb -0.08 -2.96 0.03 0.00 0.02 0.00 0.00 34.50 31.51 3bb5 s PRO 10 CO -0.12 -0.34 0.07 -2.00 -0.33 0.00 0.00 177.00 174.28 3bb5 s GLU 11 N -1.98 0.01 0.00 5.54 2.56 -0.39 -4.67 118.70 119.77 3bb5 s GLU 11 Ca 0.52 0.23 0.00 0.00 0.00 0.00 0.00 54.97 55.72 3bb5 s GLU 11 Cb -0.40 -0.20 0.00 0.00 2.00 0.00 0.00 34.13 35.53 3bb5 s GLU 11 CO 0.53 -0.15 0.00 0.41 -0.56 0.00 0.00 175.26 175.49 3bb5 n GLY 12 N 4.08 2.30 3.74 -1.50 0.00 -1.26 -4.42 105.19 108.13 3bb5 n GLY 12 Ca -0.26 -1.93 -0.42 0.00 0.00 0.00 0.00 46.02 43.41 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 -2.83 4.20 0.00 1.61 0.41 -1.26 -2.02 118.70 118.81 3bb5 s GLU 13 Ca 0.00 2.42 0.00 0.00 -0.41 0.00 0.00 54.97 56.98 3bb5 s GLU 13 Cb 0.00 -3.09 0.00 0.00 -1.78 0.00 0.00 34.13 29.26 3bb5 s GLU 13 CO 0.00 -0.54 0.00 0.41 -0.49 0.00 0.00 175.26 174.64 3bb5 n GLY 14 N 2.53 0.49 0.20 -1.39 0.00 -1.26 -5.05 105.19 100.71 3bb5 n GLY 14 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 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 1.00 0.62 0.00 4.61 0.00 -0.85 -1.80 120.51 124.09 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 0.07 -0.48 0.00 0.00 0.00 0.00 0.00 19.45 19.05 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 -0.05 0.00 0.02 0.00 8.00 -1.26 -1.00 116.55 122.26 3bb5 n ASP 17 Ca 0.00 0.00 -0.08 0.00 0.71 0.00 0.00 54.79 55.42 3bb5 n ASP 17 Cb 0.00 0.00 0.09 0.00 -0.02 0.00 0.00 41.12 41.19 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 0.50 -1.19 -1.24 2.43 -1.77 -2.00 114.38 111.11 3bb5 h ARG 18 Ca 0.00 -0.29 0.00 0.00 -0.81 0.00 0.00 59.98 58.88 3bb5 h ARG 18 Cb 0.00 0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.57 3bb5 h ARG 18 CO 0.00 0.89 0.00 -0.89 -1.51 0.00 0.00 179.97 178.46 3bb5 n ILE 19 N -3.98 0.19 0.00 1.20 5.41 -0.17 -2.03 119.36 119.98 3bb5 n ILE 19 Ca -0.02 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.73 3bb5 n ILE 19 Cb 0.57 -0.47 0.00 0.00 -0.71 0.00 0.00 39.64 39.03 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 0.67 0.00 -0.01 0.38 4.71 -0.75 -4.71 120.64 120.93 3bb5 n GLU 21 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.15 3bb5 n GLU 21 Cb 0.12 0.00 0.00 0.00 -1.01 0.00 0.00 31.44 30.55 3bb5 n GLU 21 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 3bb5 n ALA 22 N 0.00 1.82 0.00 0.62 0.00 -0.86 -1.59 120.51 120.50 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 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.41 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 0.91 0.00 0.12 0.00 0.00 -1.26 -1.38 120.51 118.90 3bb5 n ALA 24 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.31 3bb5 n ALA 24 Cb 0.15 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.54 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 0.48 -0.37 0.00 2.04 -1.70 -2.04 117.51 115.92 3bb5 h ILE 25 Ca 0.00 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 65.80 3bb5 h ILE 25 Cb 0.00 0.48 -0.02 0.00 -0.74 0.00 0.00 36.82 36.54 3bb5 h ILE 25 CO 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 178.15 178.07 3bb5 h LEU 26 N -0.45 0.56 -0.68 1.44 3.38 -1.50 -1.06 115.31 116.99 3bb5 h LEU 26 Ca 0.02 -0.12 0.07 0.00 0.09 0.00 0.00 57.88 57.94 3bb5 h LEU 26 Cb 0.46 -0.15 -0.06 0.00 0.09 0.00 0.00 40.66 41.00 3bb5 h LEU 26 CO -0.11 0.64 0.37 0.44 0.09 0.00 0.00 178.44 179.87 3bb5 h ASP 27 N 0.56 0.54 -0.54 -0.43 3.32 -1.80 -1.97 116.42 116.10 3bb5 h ASP 27 Ca 0.12 0.04 -0.06 0.00 0.02 0.00 0.00 57.03 57.14 3bb5 h ASP 27 Cb 0.37 -0.07 -0.03 0.00 0.22 0.00 0.00 39.33 39.83 3bb5 h ASP 27 CO 0.01 0.34 0.12 1.23 -1.72 0.00 0.00 179.24 179.23 3bb5 h GLY 28 N 0.68 0.99 0.96 2.75 0.00 -0.70 -3.31 103.07 104.44 3bb5 h GLY 28 Ca 0.31 -0.60 -0.07 0.00 0.00 0.00 0.00 47.33 46.97 3bb5 h GLY 28 CO -0.20 0.56 -0.04 -2.00 0.00 0.00 0.00 176.54 174.87 3bb5 h LEU 29 N 0.88 0.73 -0.69 3.11 5.85 -0.74 -3.38 115.31 121.07 3bb5 h LEU 29 Ca 0.19 -0.33 0.10 0.00 0.84 0.00 0.00 57.88 58.68 3bb5 h LEU 29 Cb 0.35 -0.20 -0.08 0.00 0.37 0.00 0.00 40.66 41.10 3bb5 h LEU 29 CO 0.00 0.88 0.31 0.00 -0.34 0.00 0.00 178.44 179.29 3bb5 h ALA 30 N 0.87 0.94 0.00 1.25 0.00 -1.46 0.60 119.26 121.46 3bb5 h ALA 30 Ca 0.11 0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.10 3bb5 h ALA 30 Cb 0.53 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.34 3bb5 h ALA 30 CO 0.03 -0.13 0.00 -2.30 0.00 0.00 0.00 179.25 176.85 3bb5 n PRO 31 N -4.93 0.11 0.00 0.00 -0.02 -1.26 -2.40 135.00 126.50 3bb5 n PRO 31 Ca 0.11 0.44 0.11 0.00 -2.02 0.00 0.00 63.50 62.14 3bb5 n PRO 31 Cb 0.31 -1.76 0.07 0.00 -0.02 0.00 0.00 33.50 32.10 3bb5 n PRO 31 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 3bb5 n GLU 32 N -1.98 1.13 -3.84 -0.52 -0.58 0.19 -4.77 120.64 110.27 3bb5 n GLU 32 Ca 0.01 -0.90 -0.36 0.00 -0.42 0.00 0.00 57.16 55.50 3bb5 n GLU 32 Cb 0.15 -1.48 -0.13 0.00 -0.57 0.00 0.00 31.44 29.40 3bb5 n GLU 32 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 3bb5 s LEU 33 N -2.49 4.20 0.50 -4.62 1.43 -1.01 -5.00 118.68 111.69 3bb5 s LEU 33 Ca 0.20 -1.32 0.22 0.00 -1.03 0.00 0.00 54.13 52.19 3bb5 s LEU 33 Cb 0.18 -1.78 1.30 0.00 0.03 0.00 0.00 46.19 45.93 3bb5 s LEU 33 CO 0.57 -0.32 2.06 -0.65 0.23 0.00 0.00 176.35 178.24 3bb5 h PRO 34 N 8.07 0.00 -0.01 1.29 0.11 -1.86 -2.32 132.00 137.29 3bb5 h PRO 34 Ca -0.21 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.90 3bb5 h PRO 34 Cb 1.07 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.18 3bb5 h PRO 34 CO 0.57 0.13 -0.09 0.41 -0.21 0.00 0.00 178.00 178.81 3bb5 n GLY 35 N -0.92 -0.28 3.28 -0.55 0.00 -1.26 -4.61 105.19 100.85 3bb5 n GLY 35 Ca -0.02 -0.42 -0.43 0.00 0.00 0.00 0.00 46.02 45.15 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 -2.20 5.71 0.13 0.99 0.20 -0.87 -1.35 118.68 121.29 3bb5 s LEU 36 Ca 0.33 -1.69 0.18 0.00 0.69 0.00 0.00 54.13 53.64 3bb5 s LEU 36 Cb 0.20 -2.09 -0.06 0.00 -0.43 0.00 0.00 46.19 43.81 3bb5 s LEU 36 CO 0.41 -0.70 0.97 0.74 -0.29 0.00 0.00 176.35 177.48 3bb5 h THR 37 N 5.99 0.38 -1.92 3.68 2.02 -1.29 -3.44 112.91 118.32 3bb5 h THR 37 Ca -0.25 -1.71 -0.00 0.00 0.77 0.00 0.00 66.41 65.22 3bb5 h THR 37 Cb 1.09 1.92 -0.22 0.00 -1.74 0.00 0.00 68.15 69.20 3bb5 h THR 37 CO 0.89 0.22 0.16 -0.70 0.37 0.00 0.00 175.52 176.46 3bb5 s GLU 38 N -3.06 0.73 -0.07 6.66 2.12 -1.24 -4.99 118.70 118.84 3bb5 s GLU 38 Ca -0.01 0.99 0.00 0.00 0.36 0.00 0.00 54.97 56.31 3bb5 s GLU 38 Cb 0.09 0.29 0.02 0.00 0.26 0.00 0.00 34.13 34.79 3bb5 s GLU 38 CO 0.79 -0.11 -0.05 0.12 -0.54 0.00 0.00 175.26 175.48 3bb5 s PHE 39 N 0.78 1.02 0.02 5.30 5.36 -1.26 -1.73 117.98 127.46 3bb5 s PHE 39 Ca -0.03 -0.38 0.02 0.00 -0.96 0.00 0.00 56.93 55.58 3bb5 s PHE 39 Cb -0.05 -0.92 -0.01 0.00 -0.34 0.00 0.00 43.02 41.70 3bb5 s PHE 39 CO -0.07 -0.33 -0.08 1.03 -1.46 0.00 0.00 175.22 174.31 3bb5 s ARG 40 N 1.42 0.55 0.04 10.12 1.81 -0.88 -5.03 118.95 126.98 3bb5 s ARG 40 Ca -0.02 -0.48 -0.08 0.00 -1.72 0.00 0.00 55.73 53.43 3bb5 s ARG 40 Cb -0.13 -0.46 -0.00 0.00 -0.45 0.00 0.00 34.95 33.91 3bb5 s ARG 40 CO -0.03 0.11 0.16 -3.38 -0.68 0.00 0.00 175.30 171.48 3bb5 s HIS 41 N -0.68 0.10 0.00 -0.53 -3.43 -1.26 -1.24 115.29 108.24 3bb5 s HIS 41 Ca -0.02 -0.33 0.00 0.00 -0.80 0.00 0.00 55.06 53.90 3bb5 s HIS 41 Cb -0.06 -0.06 0.00 0.00 -1.43 0.00 0.00 32.58 31.03 3bb5 s HIS 41 CO 0.00 -0.40 0.00 0.41 -2.00 0.00 0.00 174.74 172.75 3bb5 n GLY 42 N 0.76 -0.66 3.77 -1.38 0.00 -0.67 -5.01 105.19 101.99 3bb5 n GLY 42 Ca -0.19 -1.13 -0.36 0.00 0.00 0.00 0.00 46.02 44.34 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 3.39 -0.47 1.61 0.04 -1.26 -2.22 135.00 134.09 3bb5 s PRO 43 Ca 0.00 1.71 -0.23 0.00 0.04 0.00 0.00 61.00 62.52 3bb5 s PRO 43 Cb 0.00 -2.11 0.03 0.00 0.04 0.00 0.00 34.50 32.46 3bb5 s PRO 43 CO 0.00 -0.84 0.79 1.21 0.04 0.00 0.00 177.00 178.20 3bb5 s ASN 44 N -1.60 6.38 0.34 6.66 2.47 -0.09 -4.86 114.94 124.24 3bb5 s ASN 44 Ca 0.71 -0.21 0.19 0.00 0.42 0.00 0.00 52.86 53.97 3bb5 s ASN 44 Cb -0.27 -2.38 0.18 0.00 -1.45 0.00 0.00 41.25 37.33 3bb5 s ASN 44 CO 0.31 -0.96 1.46 0.03 -3.72 0.00 0.00 177.10 174.22 3bb5 h ARG 45 N 9.03 0.00 -6.81 0.43 2.47 -1.93 -3.46 114.38 114.10 3bb5 h ARG 45 Ca -0.25 0.00 -0.52 0.00 -1.26 0.00 0.00 59.98 57.95 3bb5 h ARG 45 Cb 1.08 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 29.40 3bb5 h ARG 45 CO 0.98 0.22 -1.09 -3.47 0.56 0.00 0.00 179.97 177.18 3bb5 n ASP 46 N -3.11 -4.58 0.26 7.04 2.03 -1.26 -4.82 116.55 112.11 3bb5 n ASP 46 Ca 0.02 -1.05 0.14 0.00 0.52 0.00 0.00 54.79 54.42 3bb5 n ASP 46 Cb 0.63 -1.57 0.66 0.00 -0.72 0.00 0.00 41.12 40.12 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 -0.81 0.00 -0.02 -0.67 0.04 -2.02 -2.23 116.94 111.22 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 0.26 0.12 -0.02 0.39 -0.60 0.00 0.00 178.31 178.46 3bb5 n GLU 48 N -3.38 1.98 -3.48 1.51 1.02 -1.26 -4.98 120.64 112.04 3bb5 n GLU 48 Ca -0.01 -1.46 -0.22 0.00 -0.02 0.00 0.00 57.16 55.45 3bb5 n GLU 48 Cb 0.31 -1.47 0.07 0.00 -0.02 0.00 0.00 31.44 30.33 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 0.77 -7.21 -0.22 3.49 1.13 -0.84 -4.93 117.38 109.57 3bb5 n GLN 49 Ca 0.16 0.76 0.06 0.00 -1.94 0.00 0.00 57.00 56.04 3bb5 n GLN 49 Cb 0.49 -5.60 0.16 0.00 0.11 0.00 0.00 30.24 25.40 3bb5 n GLN 49 CO 0.00 0.00 0.00 1.63 -1.44 0.00 0.00 177.06 177.25 3bb5 n LYS 50 N -4.60 2.80 -2.57 -1.09 5.02 -1.26 -4.65 118.16 111.81 3bb5 n LYS 50 Ca 0.00 -2.24 -0.03 0.00 -2.02 0.00 0.00 58.31 54.03 3bb5 n LYS 50 Cb 0.56 -1.41 0.11 0.00 -0.02 0.00 0.00 35.03 34.27 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 -0.05 -1.39 0.24 4.39 3.41 -1.26 -5.01 113.62 113.95 3bb5 n SER 51 Ca 0.13 -2.13 0.12 0.00 -0.26 0.00 0.00 58.87 56.73 3bb5 n SER 51 Cb 0.55 0.68 0.55 0.00 -0.26 0.00 0.00 64.21 65.74 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 1.06 0.00 -1.06 4.33 4.39 -1.96 -2.08 114.58 119.26 3bb5 h GLU 52 Ca -0.39 0.00 0.29 0.00 0.34 0.00 0.00 59.36 59.61 3bb5 h GLU 52 Cb 1.27 0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 29.86 3bb5 h GLU 52 CO -0.15 0.17 0.73 -0.09 -1.16 0.00 0.00 179.01 178.50 3bb5 h ARG 53 N 0.00 0.17 -3.42 2.33 2.43 -1.97 -3.37 114.38 110.55 3bb5 h ARG 53 Ca -0.00 -0.01 -0.67 0.00 -0.81 0.00 0.00 59.98 58.49 3bb5 h ARG 53 Cb 0.62 -0.04 -0.38 0.00 -0.42 0.00 0.00 29.97 29.75 3bb5 h ARG 53 CO 0.02 0.11 -0.48 0.71 -1.51 0.00 0.00 179.97 178.83 3bb5 s TYR 54 N -5.19 3.35 -0.96 2.20 2.02 -0.78 -4.51 117.35 113.48 3bb5 s TYR 54 Ca -0.07 -3.00 0.19 0.00 -0.37 0.00 0.00 57.07 53.82 3bb5 s TYR 54 Cb 0.24 -2.99 0.81 0.00 -0.40 0.00 0.00 41.96 39.61 3bb5 s TYR 54 CO 0.80 -0.76 1.61 -0.35 -1.57 0.00 0.00 175.55 175.27 3bb5 n PRO 55 N 3.08 0.02 -3.80 -1.71 -0.04 -1.23 -4.62 135.00 126.70 3bb5 n PRO 55 Ca 0.09 0.20 -0.13 0.00 -0.04 0.00 0.00 63.50 63.62 3bb5 n PRO 55 Cb 0.35 -1.53 -0.10 0.00 -0.04 0.00 0.00 33.50 32.18 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 -3.02 -0.16 0.36 0.54 6.14 -1.26 -0.92 117.35 119.03 3bb5 s TYR 56 Ca 0.09 0.32 -0.17 0.00 0.64 0.00 0.00 57.07 57.95 3bb5 s TYR 56 Cb 0.12 0.06 0.04 0.00 0.42 0.00 0.00 41.96 42.60 3bb5 s TYR 56 CO 0.35 -0.28 0.76 0.20 0.64 0.00 0.00 175.55 177.22 3bb5 s GLY 57 N -0.83 0.30 0.06 8.97 0.00 -0.94 -0.81 107.32 114.06 3bb5 s GLY 57 Ca -0.09 -0.67 -0.05 0.00 0.00 0.00 0.00 44.72 43.90 3bb5 s GLY 57 CO 0.02 -0.28 0.09 -0.11 0.00 0.00 0.00 173.10 172.82 3bb5 s PHE 58 N -2.72 0.27 -0.11 1.90 -0.71 0.29 -1.68 117.98 115.22 3bb5 s PHE 58 Ca 0.15 -0.67 0.03 0.00 -1.04 0.00 0.00 56.93 55.39 3bb5 s PHE 58 Cb -0.05 -0.18 0.01 0.00 -1.21 0.00 0.00 43.02 41.59 3bb5 s PHE 58 CO 0.11 -0.42 -0.20 -1.17 -1.34 0.00 0.00 175.22 172.20 3bb5 s LEU 59 N -2.55 1.95 -0.11 -1.99 2.96 -0.38 -0.60 118.68 117.97 3bb5 s LEU 59 Ca 0.01 -0.51 -0.02 0.00 -0.22 0.00 0.00 54.13 53.39 3bb5 s LEU 59 Cb 0.03 -1.27 -0.03 0.00 0.50 0.00 0.00 46.19 45.42 3bb5 s LEU 59 CO -0.08 0.08 -0.04 0.00 -1.32 0.00 0.00 176.35 174.99 3bb5 s THR 61 N -0.34 4.74 -0.07 0.00 2.01 -0.71 -0.44 115.64 120.84 3bb5 s THR 61 Ca 0.06 -0.03 0.03 0.00 0.31 0.00 0.00 61.69 62.06 3bb5 s THR 61 Cb -0.12 -3.23 -0.02 0.00 0.01 0.00 0.00 72.50 69.13 3bb5 s THR 61 CO 0.02 0.32 -0.15 -0.36 -0.69 0.00 0.00 174.62 173.76 3bb5 s PHE 62 N 1.56 2.70 0.33 4.92 0.08 0.63 -0.94 117.98 127.26 3bb5 s PHE 62 Ca 0.06 -0.32 0.06 0.00 0.12 0.00 0.00 56.93 56.85 3bb5 s PHE 62 Cb -0.15 -1.68 0.72 0.00 -0.57 0.00 0.00 43.02 41.34 3bb5 s PHE 62 CO 0.06 0.06 1.87 1.15 -0.10 0.00 0.00 175.22 178.25 3bb5 h THR 63 N 4.66 0.88 -2.72 0.64 2.02 -1.51 -0.83 112.91 116.04 3bb5 h THR 63 Ca -0.40 -0.28 0.09 0.00 0.77 0.00 0.00 66.41 66.60 3bb5 h THR 63 Cb 1.17 0.01 -0.02 0.00 -1.74 0.00 0.00 68.15 67.57 3bb5 h THR 63 CO 0.51 0.15 0.48 1.51 0.37 0.00 0.00 175.52 178.54 3bb5 s ASP 64 N -5.78 0.02 0.41 4.18 1.47 -1.26 -4.51 116.67 111.20 3bb5 s ASP 64 Ca -0.11 -0.88 0.12 0.00 1.18 0.00 0.00 52.55 52.87 3bb5 s ASP 64 Cb 0.22 0.63 0.85 0.00 -0.34 0.00 0.00 42.92 44.28 3bb5 s ASP 64 CO 0.79 -1.26 1.92 0.50 0.68 0.00 0.00 175.17 177.80 3bb5 h LYS 65 N 2.00 0.08 -0.10 2.11 1.63 -1.91 -2.23 116.57 118.15 3bb5 h LYS 65 Ca -0.30 -0.02 0.03 0.00 -0.85 0.00 0.00 60.65 59.51 3bb5 h LYS 65 Cb 1.23 -0.01 -0.03 0.00 -0.60 0.00 0.00 32.23 32.82 3bb5 h LYS 65 CO 0.39 0.30 -0.08 0.00 -3.45 0.00 0.00 179.45 176.60 3bb5 h ALA 66 N 1.71 -0.01 -0.61 5.00 0.00 -1.96 -0.21 119.26 123.18 3bb5 h ALA 66 Ca 0.01 0.04 0.03 0.00 0.00 0.00 0.00 54.91 54.99 3bb5 h ALA 66 Cb 0.43 0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.36 3bb5 h ALA 66 CO 0.03 -0.55 0.37 0.00 0.00 0.00 0.00 179.25 179.10 3bb5 h ALA 67 N 0.97 0.79 -0.65 0.00 0.00 -1.79 -1.50 119.26 117.08 3bb5 h ALA 67 Ca 0.07 -0.01 0.02 0.00 0.00 0.00 0.00 54.91 54.98 3bb5 h ALA 67 Cb 0.20 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 17.78 3bb5 h ALA 67 CO -0.16 0.10 0.42 1.25 0.00 0.00 0.00 179.25 180.86 3bb5 h LEU 68 N 0.72 0.71 -0.97 0.00 5.85 -1.07 -2.50 115.31 118.05 3bb5 h LEU 68 Ca 0.25 -0.01 -0.06 0.00 0.84 0.00 0.00 57.88 58.89 3bb5 h LEU 68 Cb 0.04 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 40.88 3bb5 h LEU 68 CO -0.11 0.51 0.07 0.44 -0.34 0.00 0.00 178.44 179.01 3bb5 h ASP 69 N 0.84 0.78 -0.44 1.25 3.32 -0.57 -1.02 116.42 120.58 3bb5 h ASP 69 Ca 0.25 -0.16 -0.07 0.00 0.02 0.00 0.00 57.03 57.07 3bb5 h ASP 69 Cb -0.05 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.27 3bb5 h ASP 69 CO -0.07 0.80 0.05 0.00 -1.72 0.00 0.00 179.24 178.29 3bb5 h ALA 70 N 1.30 1.14 -0.23 3.45 0.00 -1.11 -2.55 119.26 121.24 3bb5 h ALA 70 Ca 0.16 -0.24 -0.15 0.00 0.00 0.00 0.00 54.91 54.68 3bb5 h ALA 70 Cb 0.37 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.96 3bb5 h ALA 70 CO 0.01 0.56 -0.44 -0.92 0.00 0.00 0.00 179.25 178.46 3bb5 h TYR 71 N 0.77 0.89 -0.31 0.00 5.03 -1.11 -2.77 116.97 119.46 3bb5 h TYR 71 Ca 0.16 -0.32 0.06 0.00 2.58 0.00 0.00 58.73 61.21 3bb5 h TYR 71 Cb 0.40 -0.17 -0.06 0.00 1.55 0.00 0.00 36.73 38.46 3bb5 h TYR 71 CO 0.02 1.10 -0.04 0.00 -1.32 0.00 0.00 178.16 177.91 3bb5 h ALA 72 N 0.63 0.24 0.00 1.82 0.00 -0.97 -2.87 119.26 118.11 3bb5 h ALA 72 Ca 0.01 0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.03 3bb5 h ALA 72 Cb 1.04 0.20 0.00 0.00 0.00 0.00 0.00 17.79 19.03 3bb5 h ALA 72 CO 0.10 -0.44 -0.24 1.33 0.00 0.00 0.00 179.25 180.00 3bb5 n VAL 73 N -5.22 0.14 -1.93 0.00 0.24 -0.98 -4.38 118.33 106.20 3bb5 n VAL 73 Ca 0.00 -0.08 -0.42 0.00 -2.04 0.00 0.00 64.34 61.80 3bb5 n VAL 73 Cb 0.17 -0.23 -0.03 0.00 -1.47 0.00 0.00 33.84 32.28 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 -3.04 3.05 0.52 6.34 5.04 -1.05 -4.83 115.29 121.33 3bb5 s HIS 74 Ca 0.11 0.64 0.24 0.00 -1.54 0.00 0.00 55.06 54.51 3bb5 s HIS 74 Cb 0.17 -3.93 1.35 0.00 0.04 0.00 0.00 32.58 30.20 3bb5 s HIS 74 CO 0.62 -3.42 2.00 -1.00 -2.34 0.00 0.00 174.74 170.60 3bb5 h PRO 75 N 6.67 0.05 -0.37 2.88 0.13 -1.90 -0.54 132.00 138.91 3bb5 h PRO 75 Ca -0.43 -0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.63 3bb5 h PRO 75 Cb 1.21 -0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.31 3bb5 h PRO 75 CO 0.91 0.03 -0.02 1.15 -0.23 0.00 0.00 178.00 179.84 3bb5 h THR 76 N 0.05 1.26 -0.43 1.56 2.02 -1.94 -1.65 112.91 113.79 3bb5 h THR 76 Ca 0.25 -1.04 -0.01 0.00 0.77 0.00 0.00 66.41 66.38 3bb5 h THR 76 Cb 0.93 1.20 -0.02 0.00 -1.74 0.00 0.00 68.15 68.52 3bb5 h THR 76 CO -0.01 0.35 0.22 -0.74 0.37 0.00 0.00 175.52 175.70 3bb5 h HIS 77 N 0.48 0.61 -0.95 3.16 -0.00 -1.38 -2.53 115.15 114.54 3bb5 h HIS 77 Ca 0.10 -0.02 0.13 0.00 -0.00 0.00 0.00 60.37 60.57 3bb5 h HIS 77 Cb 0.50 -0.19 -0.09 0.00 -0.00 0.00 0.00 27.41 27.63 3bb5 h HIS 77 CO 0.04 0.48 0.58 1.96 -0.00 0.00 0.00 177.93 180.99 3bb5 h GLN 78 N 0.56 0.86 -0.29 5.26 4.20 -1.20 0.11 115.11 124.61 3bb5 h GLN 78 Ca 0.15 -0.05 -0.07 0.00 0.06 0.00 0.00 58.65 58.74 3bb5 h GLN 78 Cb 0.09 -0.19 -0.01 0.00 0.30 0.00 0.00 27.48 27.67 3bb5 h GLN 78 CO -0.02 0.57 -0.10 -0.09 -0.67 0.00 0.00 178.83 178.52 3bb5 h ARG 79 N 0.89 0.58 -0.43 1.46 2.43 -1.19 -2.76 114.38 115.36 3bb5 h ARG 79 Ca 0.48 -0.24 -0.13 0.00 -0.81 0.00 0.00 59.98 59.29 3bb5 h ARG 79 Cb 0.53 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.04 3bb5 h ARG 79 CO -0.29 0.79 -0.24 0.00 -1.51 0.00 0.00 179.97 178.72 3bb5 h ALA 80 N 0.77 0.75 -0.94 2.80 0.00 -1.15 -2.56 119.26 118.92 3bb5 h ALA 80 Ca 0.07 -0.39 0.05 0.00 0.00 0.00 0.00 54.91 54.63 3bb5 h ALA 80 Cb 0.60 -0.15 -0.06 0.00 0.00 0.00 0.00 17.79 18.18 3bb5 h ALA 80 CO 0.03 0.66 0.62 0.78 0.00 0.00 0.00 179.25 181.34 3bb5 h GLY 81 N 0.91 1.38 -2.00 0.00 0.00 -0.85 -1.59 103.07 100.91 3bb5 h GLY 81 Ca 0.10 -0.46 0.00 0.00 0.00 0.00 0.00 47.33 46.97 3bb5 h GLY 81 CO 0.07 0.37 0.00 0.61 0.00 0.00 0.00 176.54 177.59 3bb5 n GLY 82 N -1.39 0.88 1.14 4.60 0.00 -0.97 -1.98 105.19 107.48 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 0.78 0.00 -0.07 0.99 4.77 -0.60 -1.40 117.00 121.47 3bb5 n LEU 84 Ca 0.00 0.00 -0.08 0.00 -0.03 0.00 0.00 56.01 55.90 3bb5 n LEU 84 Cb 0.22 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.30 3bb5 n LEU 84 CO 0.00 0.00 0.93 0.58 -1.33 0.00 0.00 177.39 177.57 3bb5 h VAL 85 N 0.00 0.93 -0.11 4.08 2.07 -1.68 -2.11 116.25 119.43 3bb5 h VAL 85 Ca 0.00 -0.08 0.03 0.00 0.82 0.00 0.00 66.70 67.47 3bb5 h VAL 85 Cb 0.00 0.69 -0.00 0.00 -1.52 0.00 0.00 31.29 30.45 3bb5 h VAL 85 CO 0.00 0.04 0.24 0.00 0.02 0.00 0.00 177.57 177.88 3bb5 h ALA 86 N 1.17 1.52 -0.02 1.67 0.00 -1.51 -2.77 119.26 119.33 3bb5 h ALA 86 Ca 0.12 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.03 3bb5 h ALA 86 Cb 0.08 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.88 3bb5 h ALA 86 CO -0.12 -0.30 -0.22 0.43 0.00 0.00 0.00 179.25 179.04 3bb5 n SER 87 N -3.32 2.04 -4.60 0.00 7.64 -0.82 -5.00 113.62 109.55 3bb5 n SER 87 Ca 0.00 -1.52 -0.24 0.00 1.01 0.00 0.00 58.87 58.13 3bb5 n SER 87 Cb 0.34 0.28 -0.08 0.00 -1.01 0.00 0.00 64.21 63.74 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 -3.54 4.20 -1.43 0.00 3.52 -0.29 -1.73 118.95 119.68 3bb5 s ARG 89 Ca 0.30 2.27 -0.07 0.00 -0.13 0.00 0.00 55.73 58.10 3bb5 s ARG 89 Cb -0.06 -3.78 0.04 0.00 -1.56 0.00 0.00 34.95 29.59 3bb5 s ARG 89 CO 0.18 -0.78 0.56 0.09 -0.81 0.00 0.00 175.30 174.55 3bb5 n ASN 90 N 6.27 -5.02 0.00 -2.12 3.02 -1.26 -1.77 115.26 114.39 3bb5 n ASN 90 Ca 0.16 -0.34 0.00 0.00 -0.03 0.00 0.00 54.58 54.38 3bb5 n ASN 90 Cb 0.42 -4.09 0.00 0.00 -0.61 0.00 0.00 39.78 35.50 3bb5 n ASN 90 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3bb5 n GLY 91 N -1.37 4.26 0.30 7.41 0.00 -0.71 -2.07 105.19 113.01 3bb5 n GLY 91 Ca -0.07 0.12 0.16 0.00 0.00 0.00 0.00 46.02 46.23 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 -0.99 1.33 0.00 4.61 0.00 -1.84 -1.54 119.26 120.83 3bb5 h ALA 92 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 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 0.03 0.00 -0.44 0.00 0.00 0.00 179.25 178.84 3bb5 h ASP 93 N 0.00 0.00 -0.69 0.00 5.19 -1.62 -2.62 116.42 116.68 3bb5 h ASP 93 Ca -0.00 0.00 -0.29 0.00 -0.62 0.00 0.00 57.03 56.12 3bb5 h ASP 93 Cb 0.09 0.00 -0.17 0.00 0.18 0.00 0.00 39.33 39.43 3bb5 h ASP 93 CO 0.00 0.00 0.29 0.61 -3.12 0.00 0.00 179.24 177.03 3bb5 n GLY 94 N -0.40 4.26 2.90 2.75 0.00 -0.58 -4.84 105.19 109.28 3bb5 n GLY 94 Ca -0.00 -1.09 -0.27 0.00 0.00 0.00 0.00 46.02 44.66 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 -3.14 1.06 -0.26 -0.61 1.01 -0.99 -0.61 121.20 117.66 3bb5 s ILE 95 Ca 0.52 -0.41 -0.16 0.00 0.00 0.00 0.00 60.65 60.60 3bb5 s ILE 95 Cb 0.44 -1.14 -0.03 0.00 0.01 0.00 0.00 42.46 41.74 3bb5 s ILE 95 CO 0.09 0.28 0.41 -0.22 0.00 0.00 0.00 174.94 175.50 3bb5 s LEU 96 N 1.68 4.05 -0.09 2.97 2.96 -1.26 -5.01 118.68 123.97 3bb5 s LEU 96 Ca 0.03 0.36 0.02 0.00 -0.22 0.00 0.00 54.13 54.32 3bb5 s LEU 96 Cb -0.14 -2.49 -0.02 0.00 0.50 0.00 0.00 46.19 44.05 3bb5 s LEU 96 CO -0.08 -0.20 -0.15 -0.69 -1.32 0.00 0.00 176.35 173.91 3bb5 s VAL 97 N 2.07 2.92 -0.07 1.68 1.01 -1.26 -4.17 120.40 122.58 3bb5 s VAL 97 Ca 0.17 -0.74 0.03 0.00 0.00 0.00 0.00 61.98 61.44 3bb5 s VAL 97 Cb -0.16 -2.18 0.00 0.00 0.00 0.00 0.00 36.38 34.05 3bb5 s VAL 97 CO 0.10 0.56 -0.17 -0.69 0.00 0.00 0.00 175.10 174.89 3bb5 s VAL 98 N -0.12 1.47 -0.54 2.92 1.01 -0.29 -4.99 120.40 119.87 3bb5 s VAL 98 Ca -0.02 -0.70 0.04 0.00 0.00 0.00 0.00 61.98 61.30 3bb5 s VAL 98 Cb -0.14 -1.29 0.14 0.00 0.00 0.00 0.00 36.38 35.09 3bb5 s VAL 98 CO 0.04 0.43 0.30 -1.81 0.00 0.00 0.00 175.10 174.05 3bb5 s ASP 99 N 0.36 4.25 -0.14 3.32 1.01 -1.26 -0.42 116.67 123.80 3bb5 s ASP 99 Ca -0.12 -3.10 -0.29 0.00 0.71 0.00 0.00 52.55 49.75 3bb5 s ASP 99 Cb -0.15 -1.53 -0.01 0.00 1.01 0.00 0.00 42.92 42.24 3bb5 s ASP 99 CO 0.04 -0.21 1.05 -0.76 0.21 0.00 0.00 175.17 175.50 3bb5 s LEU 100 N -0.39 4.20 -0.57 1.23 1.43 0.15 -4.86 118.68 119.88 3bb5 s LEU 100 Ca 0.19 1.52 -0.23 0.00 -1.03 0.00 0.00 54.13 54.57 3bb5 s LEU 100 Cb -0.22 -3.55 0.05 0.00 0.03 0.00 0.00 46.19 42.50 3bb5 s LEU 100 CO -0.03 -0.55 0.92 -0.70 0.23 0.00 0.00 176.35 176.23 3bb5 s GLU 101 N 2.49 3.28 0.00 1.70 2.12 -1.26 -1.21 118.70 125.81 3bb5 s GLU 101 Ca 0.48 -0.41 0.01 0.00 0.36 0.00 0.00 54.97 55.41 3bb5 s GLU 101 Cb -0.18 -4.09 0.01 0.00 0.26 0.00 0.00 34.13 30.13 3bb5 s GLU 101 CO 0.14 -1.53 0.53 1.33 -0.54 0.00 0.00 175.26 175.20