#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kfs s GLN 2 N 0.00 3.02 -0.23 0.54 0.74 -1.26 -5.12 119.66 117.36 3kfs s GLN 2 Ca 0.00 -0.85 -0.04 0.00 0.05 0.00 0.00 55.36 54.53 3kfs s GLN 2 Cb 0.00 -2.47 -0.00 0.00 1.10 0.00 0.00 33.01 31.64 3kfs s GLN 2 CO 0.00 -0.05 -0.05 0.42 -0.55 0.00 0.00 175.29 175.06 3kfs s ILE 3 N 0.91 3.28 0.81 -2.34 1.01 -1.26 -5.11 121.20 118.50 3kfs s ILE 3 Ca -0.05 -0.60 -0.12 0.00 0.00 0.00 0.00 60.65 59.89 3kfs s ILE 3 Cb -0.15 -2.52 0.08 0.00 0.01 0.00 0.00 42.46 39.88 3kfs s ILE 3 CO -0.04 0.38 1.18 0.42 0.00 0.00 0.00 174.94 176.87 3kfs s THR 4 N 1.45 2.05 -0.14 2.92 -4.23 -1.26 -5.02 115.64 111.42 3kfs s THR 4 Ca 0.05 0.02 0.19 0.00 -1.18 0.00 0.00 61.69 60.76 3kfs s THR 4 Cb -0.15 -3.00 0.33 0.00 1.34 0.00 0.00 72.50 71.02 3kfs s THR 4 CO -0.04 -0.02 1.19 0.18 -0.54 0.00 0.00 174.62 175.39 3kfs n LEU 5 N -3.33 2.59 0.19 4.79 4.77 -1.26 -4.58 117.00 120.16 3kfs n LEU 5 Ca 0.08 -3.07 0.03 0.00 -0.03 0.00 0.00 56.01 53.02 3kfs n LEU 5 Cb 0.61 -0.45 0.41 0.00 -2.33 0.00 0.00 43.42 41.66 3kfs n LEU 5 CO 0.57 0.70 0.81 -0.50 -1.33 0.00 0.00 177.39 177.64 3kfs h TRP 6 N 0.28 0.05 -2.28 -1.77 4.06 -2.06 -3.43 115.95 110.80 3kfs h TRP 6 Ca 0.00 -0.01 -0.55 0.00 2.06 0.00 0.00 58.89 60.40 3kfs h TRP 6 Cb 1.07 -0.01 -0.13 0.00 -1.00 0.00 0.00 29.16 29.08 3kfs h TRP 6 CO 0.08 0.31 -0.61 -1.59 -3.56 0.00 0.00 178.44 173.07 3kfs s LYS 7 N -4.43 1.79 0.22 0.49 -2.85 -1.26 -5.11 119.74 108.58 3kfs s LYS 7 Ca -0.04 -2.00 -0.32 0.00 -1.00 0.00 0.00 55.97 52.62 3kfs s LYS 7 Cb 0.15 -1.25 -0.13 0.00 -2.06 0.00 0.00 37.83 34.54 3kfs s LYS 7 CO 0.72 -0.11 1.48 0.54 0.10 0.00 0.00 175.35 178.08 3kfs n ARG 8 N -0.81 2.13 -2.08 1.78 1.74 -1.26 -4.88 116.66 113.29 3kfs n ARG 8 Ca -0.04 0.76 -0.42 0.00 -0.77 0.00 0.00 57.85 57.38 3kfs n ARG 8 Cb 0.67 -2.47 0.00 0.00 -1.02 0.00 0.00 32.46 29.64 3kfs n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3kfs n PRO 9 N 2.47 3.09 -2.99 5.56 -0.04 -1.26 -4.94 135.00 136.89 3kfs n PRO 9 Ca 0.13 -2.97 -0.40 0.00 -0.04 0.00 0.00 63.50 60.22 3kfs n PRO 9 Cb 0.31 -3.25 -0.05 0.00 -0.04 0.00 0.00 33.50 30.47 3kfs n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kfs s LEU 10 N 2.16 4.44 0.16 1.53 1.43 -1.26 -0.90 118.68 126.23 3kfs s LEU 10 Ca 0.47 1.42 0.02 0.00 -1.03 0.00 0.00 54.13 55.01 3kfs s LEU 10 Cb 0.10 -3.22 -0.04 0.00 0.03 0.00 0.00 46.19 43.06 3kfs s LEU 10 CO -0.03 0.00 -0.00 0.68 0.23 0.00 0.00 176.35 177.23 3kfs s VAL 11 N 0.03 0.62 0.09 -1.59 -7.23 -0.01 -4.93 120.40 107.38 3kfs s VAL 11 Ca 0.38 -1.97 -0.29 0.00 -1.81 0.00 0.00 61.98 58.29 3kfs s VAL 11 Cb -0.20 -2.06 -0.05 0.00 0.56 0.00 0.00 36.38 34.62 3kfs s VAL 11 CO 0.22 -0.52 0.94 -0.89 -0.31 0.00 0.00 175.10 174.55 3kfs s THR 12 N -3.69 4.56 0.32 5.32 2.01 -1.26 -1.17 115.64 121.73 3kfs s THR 12 Ca 0.23 2.02 0.09 0.00 0.31 0.00 0.00 61.69 64.34 3kfs s THR 12 Cb 0.06 -4.30 -0.06 0.00 0.01 0.00 0.00 72.50 68.21 3kfs s THR 12 CO 0.03 0.31 -0.10 0.27 -0.69 0.00 0.00 174.62 174.44 3kfs s ILE 13 N 0.09 2.12 -0.08 1.82 -4.36 -0.33 -1.42 121.20 119.04 3kfs s ILE 13 Ca 0.46 -2.21 0.01 0.00 -0.26 0.00 0.00 60.65 58.65 3kfs s ILE 13 Cb -0.23 -2.55 0.02 0.00 1.25 0.00 0.00 42.46 40.95 3kfs s ILE 13 CO 0.29 -0.25 -0.08 -0.75 0.24 0.00 0.00 174.94 174.39 3kfs s LYS 14 N -3.63 1.36 -0.09 0.37 2.20 -0.12 -0.94 119.74 118.89 3kfs s LYS 14 Ca 0.31 -0.25 -0.06 0.00 -0.36 0.00 0.00 55.97 55.62 3kfs s LYS 14 Cb 0.02 -1.31 0.03 0.00 -1.51 0.00 0.00 37.83 35.06 3kfs s LYS 14 CO 0.15 -0.13 0.22 -1.50 -0.36 0.00 0.00 175.35 173.73 3kfs s ILE 15 N 1.20 -0.02 -1.47 5.43 2.07 -0.71 -1.40 121.20 126.31 3kfs s ILE 15 Ca -0.05 0.06 -0.07 0.00 -1.41 0.00 0.00 60.65 59.18 3kfs s ILE 15 Cb -0.14 -0.33 0.03 0.00 0.13 0.00 0.00 42.46 42.16 3kfs s ILE 15 CO -0.02 0.03 0.71 0.61 -1.91 0.00 0.00 174.94 174.36 3kfs n GLY 16 N 3.50 -0.52 2.65 1.50 0.00 -1.26 -1.98 105.19 109.08 3kfs n GLY 16 Ca -0.18 0.15 -0.09 0.00 0.00 0.00 0.00 46.02 45.90 3kfs n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kfs n GLY 17 N -1.54 0.95 3.29 -0.02 0.00 -1.26 -5.00 105.19 101.61 3kfs n GLY 17 Ca -0.05 -0.11 -0.29 0.00 0.00 0.00 0.00 46.02 45.57 3kfs n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kfs s GLN 18 N -2.61 1.85 0.05 1.61 -0.21 -0.84 -5.12 119.66 114.40 3kfs s GLN 18 Ca 0.00 -0.92 -0.23 0.00 0.02 0.00 0.00 55.36 54.23 3kfs s GLN 18 Cb 0.00 -1.86 -0.06 0.00 1.00 0.00 0.00 33.01 32.09 3kfs s GLN 18 CO 0.00 0.50 0.69 -0.51 -2.12 0.00 0.00 175.29 173.85 3kfs s LEU 19 N -0.77 4.47 0.00 2.90 1.43 -1.26 -1.74 118.68 123.71 3kfs s LEU 19 Ca 0.10 1.37 0.07 0.00 -1.03 0.00 0.00 54.13 54.63 3kfs s LEU 19 Cb -0.09 -3.10 -0.02 0.00 0.03 0.00 0.00 46.19 43.00 3kfs s LEU 19 CO -0.00 0.10 0.24 0.29 0.23 0.00 0.00 176.35 177.21 3kfs n LYS 20 N 2.46 0.46 -5.05 1.70 5.02 -0.11 -4.98 118.16 117.65 3kfs n LYS 20 Ca -0.05 -3.34 -0.28 0.00 -2.02 0.00 0.00 58.31 52.62 3kfs n LYS 20 Cb 0.50 2.44 -0.15 0.00 -0.02 0.00 0.00 35.03 37.80 3kfs n LYS 20 CO 0.00 0.00 0.00 -2.00 -0.52 0.00 0.00 177.40 174.88 3kfs s GLU 21 N -3.40 1.78 0.04 1.97 2.12 -1.26 -1.18 118.70 118.77 3kfs s GLU 21 Ca 0.34 -0.84 -0.11 0.00 0.36 0.00 0.00 54.97 54.71 3kfs s GLU 21 Cb 0.02 -1.76 0.01 0.00 0.26 0.00 0.00 34.13 32.66 3kfs s GLU 21 CO 0.24 0.48 0.24 0.00 -0.54 0.00 0.00 175.26 175.68 3kfs s ALA 22 N -0.58 -0.51 -0.23 6.30 0.00 -0.32 -4.53 121.76 121.90 3kfs s ALA 22 Ca 0.09 -0.15 -0.16 0.00 0.00 0.00 0.00 51.96 51.73 3kfs s ALA 22 Cb -0.09 0.30 -0.04 0.00 0.00 0.00 0.00 23.12 23.30 3kfs s ALA 22 CO -0.00 -0.39 0.43 -1.17 0.00 0.00 0.00 175.76 174.64 3kfs s LEU 23 N -2.08 4.11 -0.36 0.00 2.96 0.95 -0.83 118.68 123.43 3kfs s LEU 23 Ca -0.05 0.49 -0.29 0.00 -0.22 0.00 0.00 54.13 54.06 3kfs s LEU 23 Cb -0.01 -2.55 0.01 0.00 0.50 0.00 0.00 46.19 44.14 3kfs s LEU 23 CO -0.04 -0.16 1.20 -0.76 -1.32 0.00 0.00 176.35 175.28 3kfs s LEU 24 N 1.73 3.81 -0.34 -0.68 1.43 -0.08 -0.79 118.68 123.76 3kfs s LEU 24 Ca 0.19 0.95 0.01 0.00 -1.03 0.00 0.00 54.13 54.26 3kfs s LEU 24 Cb -0.15 -3.54 0.11 0.00 0.03 0.00 0.00 46.19 42.63 3kfs s LEU 24 CO 0.09 -1.09 0.11 -0.62 0.23 0.00 0.00 176.35 175.07 3kfs s ASP 25 N 2.46 4.17 0.58 2.29 2.15 -0.22 -4.78 116.67 123.32 3kfs s ASP 25 Ca 0.51 -1.97 0.38 0.00 0.43 0.00 0.00 52.55 51.91 3kfs s ASP 25 Cb -0.13 -1.11 1.91 0.00 -0.30 0.00 0.00 42.92 43.28 3kfs s ASP 25 CO 0.23 -0.38 2.16 0.71 -0.17 0.00 0.00 175.17 177.72 3kfs h THR 26 N 6.30 0.00 -0.14 1.71 1.35 -1.93 -2.22 112.91 117.97 3kfs h THR 26 Ca -0.09 -0.19 0.00 0.00 -0.55 0.00 0.00 66.41 65.58 3kfs h THR 26 Cb 1.00 1.15 0.00 0.00 -1.73 0.00 0.00 68.15 68.56 3kfs h THR 26 CO 0.49 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.37 3kfs n GLY 27 N -0.64 0.06 3.46 5.82 0.00 -1.26 -4.81 105.19 107.82 3kfs n GLY 27 Ca -0.01 -0.36 -0.35 0.00 0.00 0.00 0.00 46.02 45.29 3kfs n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kfs s ALA 28 N -1.82 3.09 0.21 4.61 0.00 -0.84 -4.98 121.76 122.03 3kfs s ALA 28 Ca 0.31 -1.00 0.02 0.00 0.00 0.00 0.00 51.96 51.28 3kfs s ALA 28 Cb 0.16 -1.85 0.17 0.00 0.00 0.00 0.00 23.12 21.60 3kfs s ALA 28 CO 0.25 -0.20 1.51 -0.44 0.00 0.00 0.00 175.76 176.88 3kfs h ASP 29 N 7.61 0.39 -2.13 0.00 3.32 -1.87 0.54 116.42 124.28 3kfs h ASP 29 Ca -0.37 -0.23 -0.59 0.00 0.02 0.00 0.00 57.03 55.86 3kfs h ASP 29 Cb 1.18 -0.11 -0.14 0.00 0.22 0.00 0.00 39.33 40.48 3kfs h ASP 29 CO 0.61 0.92 -0.66 -1.81 -1.72 0.00 0.00 179.24 176.58 3kfs s ASP 30 N -6.92 3.52 -0.20 6.45 1.01 -1.26 -2.88 116.67 116.39 3kfs s ASP 30 Ca -0.05 -1.24 -0.07 0.00 0.71 0.00 0.00 52.55 51.90 3kfs s ASP 30 Cb 0.11 -0.31 -0.04 0.00 1.01 0.00 0.00 42.92 43.69 3kfs s ASP 30 CO 0.82 -0.30 0.05 -0.89 0.21 0.00 0.00 175.17 175.06 3kfs s THR 31 N -2.74 4.57 -0.11 -1.27 2.01 -1.26 -3.49 115.64 113.36 3kfs s THR 31 Ca 0.33 -0.11 -0.01 0.00 0.31 0.00 0.00 61.69 62.22 3kfs s THR 31 Cb 0.04 -3.07 0.03 0.00 0.01 0.00 0.00 72.50 69.51 3kfs s THR 31 CO 0.16 0.43 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.77 3kfs s VAL 32 N 0.68 0.92 0.18 3.82 1.01 -0.03 -1.13 120.40 125.86 3kfs s VAL 32 Ca 0.03 -0.22 0.11 0.00 0.00 0.00 0.00 61.98 61.89 3kfs s VAL 32 Cb -0.13 -0.97 -0.04 0.00 0.00 0.00 0.00 36.38 35.24 3kfs s VAL 32 CO 0.02 0.35 -0.22 -0.76 0.00 0.00 0.00 175.10 174.49 3kfs s LEU 33 N 1.75 2.51 0.66 3.92 1.43 0.31 -0.47 118.68 128.79 3kfs s LEU 33 Ca 0.05 -0.81 -0.17 0.00 -1.03 0.00 0.00 54.13 52.17 3kfs s LEU 33 Cb -0.12 -1.25 -0.07 0.00 0.03 0.00 0.00 46.19 44.78 3kfs s LEU 33 CO -0.08 0.12 0.46 -1.84 0.23 0.00 0.00 176.35 175.25 3kfs n GLU 34 N 0.30 0.37 -1.62 1.70 0.28 -1.26 -1.70 120.64 118.70 3kfs n GLU 34 Ca -0.13 0.16 -0.62 0.00 -0.16 0.00 0.00 57.16 56.41 3kfs n GLU 34 Cb 0.56 -1.72 -0.08 0.00 1.43 0.00 0.00 31.44 31.62 3kfs n GLU 34 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 3kfs n GLU 35 N -0.28 0.23 -3.84 3.44 -0.58 -1.24 -4.57 120.64 113.80 3kfs n GLU 35 Ca 0.10 0.08 -0.07 0.00 -0.42 0.00 0.00 57.16 56.85 3kfs n GLU 35 Cb 0.49 -1.61 -0.01 0.00 -0.57 0.00 0.00 31.44 29.74 3kfs n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3kfs s MET 36 N 1.51 1.91 0.12 3.49 0.23 -1.26 -5.03 119.30 120.26 3kfs s MET 36 Ca 0.96 -1.12 0.03 0.00 -1.03 0.00 0.00 55.69 54.53 3kfs s MET 36 Cb -1.30 0.61 -0.04 0.00 -1.53 0.00 0.00 34.83 32.57 3kfs s MET 36 CO 0.66 -0.88 0.16 1.21 -2.03 0.00 0.00 175.02 174.13 3kfs s ASN 37 N -2.97 5.81 0.17 -1.18 3.84 -1.26 -5.03 114.94 114.32 3kfs s ASN 37 Ca 0.12 0.03 -0.00 0.00 0.21 0.00 0.00 52.86 53.22 3kfs s ASN 37 Cb -0.06 -1.63 -0.04 0.00 -0.55 0.00 0.00 41.25 38.98 3kfs s ASN 37 CO 0.08 0.12 0.07 -0.76 -2.79 0.00 0.00 177.10 173.82 3kfs s LEU 38 N -2.80 1.68 0.54 3.21 1.43 -1.26 -4.99 118.68 116.49 3kfs s LEU 38 Ca 0.32 -1.27 -0.17 0.00 -1.03 0.00 0.00 54.13 51.98 3kfs s LEU 38 Cb -0.11 0.21 -0.06 0.00 0.03 0.00 0.00 46.19 46.25 3kfs s LEU 38 CO 0.25 -0.72 1.02 -2.16 0.23 0.00 0.00 176.35 174.97 3kfs s PRO 39 N -4.05 3.67 0.44 1.29 0.04 -1.26 -4.93 135.00 130.21 3kfs s PRO 39 Ca 0.29 1.16 0.00 0.00 0.04 0.00 0.00 61.00 62.49 3kfs s PRO 39 Cb 0.07 -2.09 0.00 0.00 0.04 0.00 0.00 34.50 32.52 3kfs s PRO 39 CO 0.06 -0.52 0.00 0.41 0.04 0.00 0.00 177.00 177.00 3kfs n GLY 40 N -0.98 -2.11 3.92 0.56 0.00 -1.26 -4.91 105.19 100.41 3kfs n GLY 40 Ca 0.08 -1.75 -0.30 0.00 0.00 0.00 0.00 46.02 44.05 3kfs n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kfs s ARG 41 N -0.15 3.47 0.26 1.61 0.52 -1.26 -5.10 118.95 118.31 3kfs s ARG 41 Ca 0.00 -0.40 0.10 0.00 -0.52 0.00 0.00 55.73 54.91 3kfs s ARG 41 Cb 0.00 -2.99 -0.04 0.00 0.52 0.00 0.00 34.95 32.43 3kfs s ARG 41 CO 0.00 0.57 -0.05 1.67 0.02 0.00 0.00 175.30 177.51 3kfs s TRP 42 N -1.57 2.61 0.13 -0.53 1.48 -1.26 -4.54 118.94 115.26 3kfs s TRP 42 Ca 0.36 -0.24 0.07 0.00 -1.06 0.00 0.00 56.10 55.23 3kfs s TRP 42 Cb -0.13 -1.16 -0.04 0.00 -1.16 0.00 0.00 33.47 30.98 3kfs s TRP 42 CO 0.28 0.63 -0.17 -1.59 -4.06 0.00 0.00 176.95 172.03 3kfs s LYS 43 N -3.55 1.13 0.34 3.25 -2.85 -0.57 -4.90 119.74 112.58 3kfs s LYS 43 Ca 0.30 -1.28 -0.27 0.00 -1.00 0.00 0.00 55.97 53.73 3kfs s LYS 43 Cb -0.06 -1.16 -0.09 0.00 -2.06 0.00 0.00 37.83 34.45 3kfs s LYS 43 CO 0.18 0.24 1.08 -1.25 0.10 0.00 0.00 175.35 175.70 3kfs s PRO 44 N -2.53 4.41 0.03 1.78 0.04 -1.26 0.39 135.00 137.85 3kfs s PRO 44 Ca 0.11 1.68 -0.12 0.00 0.04 0.00 0.00 61.00 62.71 3kfs s PRO 44 Cb -0.06 -2.89 0.01 0.00 0.04 0.00 0.00 34.50 31.60 3kfs s PRO 44 CO 0.05 0.04 0.25 0.21 0.04 0.00 0.00 177.00 177.58 3kfs s LYS 45 N -1.93 0.70 -0.03 4.56 2.20 -0.01 -4.85 119.74 120.38 3kfs s LYS 45 Ca 0.51 -0.47 0.05 0.00 -0.36 0.00 0.00 55.97 55.69 3kfs s LYS 45 Cb -0.28 0.30 -0.02 0.00 -1.51 0.00 0.00 37.83 36.32 3kfs s LYS 45 CO 0.35 -0.21 -0.18 -1.64 -0.36 0.00 0.00 175.35 173.32 3kfs s MET 46 N -2.17 2.35 0.02 4.03 -1.94 -1.26 -0.31 119.30 120.02 3kfs s MET 46 Ca -0.08 -0.79 0.04 0.00 -1.71 0.00 0.00 55.69 53.16 3kfs s MET 46 Cb -0.03 -2.27 -0.02 0.00 2.01 0.00 0.00 34.83 34.53 3kfs s MET 46 CO -0.01 0.60 -0.13 0.96 -0.01 0.00 0.00 175.02 176.43 3kfs s ILE 47 N -0.72 1.00 0.01 2.53 -4.36 -0.47 -4.97 121.20 114.22 3kfs s ILE 47 Ca 0.11 -0.82 -0.01 0.00 -0.26 0.00 0.00 60.65 59.68 3kfs s ILE 47 Cb -0.10 -0.89 -0.04 0.00 1.25 0.00 0.00 42.46 42.68 3kfs s ILE 47 CO 0.01 0.07 0.12 -0.83 0.24 0.00 0.00 174.94 174.55 3kfs s GLY 48 N -0.86 2.08 0.00 6.27 0.00 -1.26 -1.21 107.32 112.35 3kfs s GLY 48 Ca 0.02 -0.85 0.00 0.00 0.00 0.00 0.00 44.72 43.88 3kfs s GLY 48 CO 0.01 -0.76 0.00 0.61 0.00 0.00 0.00 173.10 172.96 3kfs n GLY 49 N 0.92 4.64 3.72 0.20 0.00 0.12 -4.98 105.19 109.81 3kfs n GLY 49 Ca -0.11 -1.36 -0.42 0.00 0.00 0.00 0.00 46.02 44.13 3kfs n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kfs s ILE 50 N -1.47 2.40 0.00 -0.61 -1.09 -1.26 -2.64 121.20 116.53 3kfs s ILE 50 Ca 0.00 0.30 0.00 0.00 -2.23 0.00 0.00 60.65 58.72 3kfs s ILE 50 Cb 0.00 -3.19 0.00 0.00 -1.58 0.00 0.00 42.46 37.69 3kfs s ILE 50 CO 0.00 0.03 0.00 0.61 -1.23 0.00 0.00 174.94 174.35 3kfs n GLY 51 N 3.58 1.60 0.00 6.18 0.00 -1.26 -4.95 105.19 110.34 3kfs n GLY 51 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 3kfs n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kfs n GLY 52 N -2.00 0.39 3.73 -0.02 0.00 -1.08 -5.10 105.19 101.11 3kfs n GLY 52 Ca 0.00 -2.11 -0.29 0.00 0.00 0.00 0.00 46.02 43.62 3kfs n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3kfs s PHE 53 N -0.23 3.07 0.10 1.61 0.40 -1.26 0.12 117.98 121.78 3kfs s PHE 53 Ca 0.00 -0.00 0.05 0.00 -0.60 0.00 0.00 56.93 56.38 3kfs s PHE 53 Cb 0.00 -1.55 -0.03 0.00 0.51 0.00 0.00 43.02 41.95 3kfs s PHE 53 CO 0.00 0.50 -0.13 0.96 0.70 0.00 0.00 175.22 177.25 3kfs s ILE 54 N -1.45 1.14 0.02 0.64 -4.36 -0.35 -4.96 121.20 111.89 3kfs s ILE 54 Ca 0.28 -1.54 -0.24 0.00 -0.26 0.00 0.00 60.65 58.88 3kfs s ILE 54 Cb -0.11 -1.31 -0.05 0.00 1.25 0.00 0.00 42.46 42.23 3kfs s ILE 54 CO 0.20 -0.38 0.73 -0.54 0.24 0.00 0.00 174.94 175.19 3kfs s LYS 55 N -2.36 4.46 0.05 0.37 1.02 -1.26 -1.36 119.74 120.66 3kfs s LYS 55 Ca 0.04 0.99 -0.01 0.00 0.02 0.00 0.00 55.97 57.02 3kfs s LYS 55 Cb -0.06 -3.37 -0.04 0.00 -0.52 0.00 0.00 37.83 33.84 3kfs s LYS 55 CO 0.02 0.27 -0.03 0.14 -0.92 0.00 0.00 175.35 174.82 3kfs s VAL 56 N 0.04 0.24 -0.21 3.17 -7.23 0.57 -4.46 120.40 112.53 3kfs s VAL 56 Ca 0.37 -1.70 -0.12 0.00 -1.81 0.00 0.00 61.98 58.72 3kfs s VAL 56 Cb -0.20 -1.37 -0.05 0.00 0.56 0.00 0.00 36.38 35.32 3kfs s VAL 56 CO 0.21 -0.93 0.23 -0.13 -0.31 0.00 0.00 175.10 174.18 3kfs s ARG 57 N -3.60 4.16 -0.25 4.82 0.52 -0.05 -0.83 118.95 123.72 3kfs s ARG 57 Ca 0.04 -0.09 -0.15 0.00 -0.52 0.00 0.00 55.73 55.02 3kfs s ARG 57 Cb 0.05 -3.49 -0.04 0.00 0.52 0.00 0.00 34.95 32.00 3kfs s ARG 57 CO -0.08 0.13 0.37 -1.14 0.02 0.00 0.00 175.30 174.60 3kfs s GLN 58 N 0.82 4.07 -0.15 3.54 0.74 0.16 -0.66 119.66 128.18 3kfs s GLN 58 Ca 0.12 0.08 -0.04 0.00 0.05 0.00 0.00 55.36 55.57 3kfs s GLN 58 Cb -0.13 -3.61 -0.03 0.00 1.10 0.00 0.00 33.01 30.34 3kfs s GLN 58 CO 0.03 -0.18 -0.02 0.71 -0.55 0.00 0.00 175.29 175.28 3kfs s TYR 59 N 1.77 3.08 0.23 1.67 1.51 0.26 -1.52 117.35 124.36 3kfs s TYR 59 Ca 0.16 -0.16 0.02 0.00 -1.01 0.00 0.00 57.07 56.08 3kfs s TYR 59 Cb -0.15 -1.95 -0.04 0.00 -0.11 0.00 0.00 41.96 39.72 3kfs s TYR 59 CO 0.09 0.08 0.39 -0.51 -1.11 0.00 0.00 175.55 174.49 3kfs s ASP 60 N 0.15 6.34 -1.27 2.29 1.01 -1.26 -0.64 116.67 123.29 3kfs s ASP 60 Ca -0.00 0.27 -0.00 0.00 0.71 0.00 0.00 52.55 53.53 3kfs s ASP 60 Cb -0.13 -1.95 0.00 0.00 1.01 0.00 0.00 42.92 41.85 3kfs s ASP 60 CO 0.02 -0.08 0.80 0.00 0.21 0.00 0.00 175.17 176.13 3kfs n GLN 61 N -1.05 -5.48 -4.15 8.23 1.13 -1.13 -4.90 117.38 110.02 3kfs n GLN 61 Ca -0.06 0.70 -0.35 0.00 -1.94 0.00 0.00 57.00 55.34 3kfs n GLN 61 Cb 0.55 -5.41 -0.09 0.00 0.11 0.00 0.00 30.24 25.40 3kfs n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 3kfs s ILE 62 N -3.57 4.66 0.18 5.09 -1.09 -0.47 -4.75 121.20 121.26 3kfs s ILE 62 Ca 0.01 -0.10 -0.23 0.00 -2.23 0.00 0.00 60.65 58.10 3kfs s ILE 62 Cb -0.00 -3.03 -0.08 0.00 -1.58 0.00 0.00 42.46 37.76 3kfs s ILE 62 CO 0.79 0.54 0.75 -0.22 -1.23 0.00 0.00 174.94 175.57 3kfs s LEU 63 N -0.31 4.50 -0.07 2.97 2.96 -1.26 -1.52 118.68 125.95 3kfs s LEU 63 Ca 0.08 1.56 -0.15 0.00 -0.22 0.00 0.00 54.13 55.40 3kfs s LEU 63 Cb -0.12 -3.39 0.03 0.00 0.50 0.00 0.00 46.19 43.21 3kfs s LEU 63 CO 0.02 0.15 0.36 -0.51 -1.32 0.00 0.00 176.35 175.04 3kfs s ILE 64 N -1.28 0.03 -0.13 6.68 2.07 0.40 -4.55 121.20 124.42 3kfs s ILE 64 Ca 0.38 -0.24 -0.00 0.00 -1.41 0.00 0.00 60.65 59.38 3kfs s ILE 64 Cb -0.21 -0.59 -0.01 0.00 0.13 0.00 0.00 42.46 41.78 3kfs s ILE 64 CO 0.24 -0.13 -0.13 -1.61 -1.91 0.00 0.00 174.94 171.39 3kfs s GLU 65 N -0.65 3.37 -0.22 3.50 2.02 -0.49 -0.27 118.70 125.96 3kfs s GLU 65 Ca -0.07 -0.69 -0.01 0.00 0.02 0.00 0.00 54.97 54.22 3kfs s GLU 65 Cb -0.04 -2.63 0.02 0.00 0.10 0.00 0.00 34.13 31.58 3kfs s GLU 65 CO 0.03 0.22 -0.10 0.42 0.02 0.00 0.00 175.26 175.85 3kfs s ILE 66 N 0.33 2.73 -1.58 -1.63 1.01 0.88 -0.95 121.20 122.00 3kfs s ILE 66 Ca -0.11 -0.89 -0.19 0.00 0.00 0.00 0.00 60.65 59.46 3kfs s ILE 66 Cb -0.16 -2.30 0.18 0.00 0.01 0.00 0.00 42.46 40.19 3kfs s ILE 66 CO 0.06 0.34 0.56 0.00 0.00 0.00 0.00 174.94 175.90 3kfs n GLY 68 N -1.07 0.83 3.65 0.00 0.00 -1.26 -5.04 105.19 102.31 3kfs n GLY 68 Ca 0.09 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.73 3kfs n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3kfs s HIS 69 N -2.84 3.32 0.19 1.61 4.02 0.13 -5.01 115.29 116.71 3kfs s HIS 69 Ca 0.00 0.40 -0.30 0.00 1.02 0.00 0.00 55.06 56.18 3kfs s HIS 69 Cb 0.00 -2.42 -0.08 0.00 -1.02 0.00 0.00 32.58 29.06 3kfs s HIS 69 CO 0.00 -0.02 1.12 0.15 1.02 0.00 0.00 174.74 177.01 3kfs s LYS 70 N 1.35 4.58 -0.00 1.40 1.02 -1.26 -0.08 119.74 126.74 3kfs s LYS 70 Ca 0.13 1.76 -0.05 0.00 0.02 0.00 0.00 55.97 57.83 3kfs s LYS 70 Cb -0.14 -3.26 -0.00 0.00 -0.52 0.00 0.00 37.83 33.90 3kfs s LYS 70 CO 0.07 0.06 0.10 0.00 -0.92 0.00 0.00 175.35 174.66 3kfs s ALA 71 N -0.31 -0.23 -0.06 5.17 0.00 0.63 -4.70 121.76 122.26 3kfs s ALA 71 Ca 0.49 -0.13 0.02 0.00 0.00 0.00 0.00 51.96 52.34 3kfs s ALA 71 Cb -0.30 0.06 0.01 0.00 0.00 0.00 0.00 23.12 22.89 3kfs s ALA 71 CO 0.36 -0.17 -0.11 0.42 0.00 0.00 0.00 175.76 176.26 3kfs s ILE 72 N -1.11 1.00 -0.36 0.00 1.01 -1.26 -0.45 121.20 120.03 3kfs s ILE 72 Ca -0.12 -0.41 0.00 0.00 0.00 0.00 0.00 60.65 60.12 3kfs s ILE 72 Cb -0.07 -0.92 0.00 0.00 0.01 0.00 0.00 42.46 41.48 3kfs s ILE 72 CO 0.01 0.32 0.00 0.61 0.00 0.00 0.00 174.94 175.88 3kfs n GLY 73 N 3.77 -1.15 3.74 6.18 0.00 -0.57 -4.84 105.19 112.32 3kfs n GLY 73 Ca -0.23 -0.80 -0.40 0.00 0.00 0.00 0.00 46.02 44.59 3kfs n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kfs s THR 74 N -3.00 4.60 -0.06 2.61 2.01 -1.26 -1.37 115.64 119.16 3kfs s THR 74 Ca 0.00 1.84 0.03 0.00 0.31 0.00 0.00 61.69 63.87 3kfs s THR 74 Cb 0.00 -4.21 0.01 0.00 0.01 0.00 0.00 72.50 68.30 3kfs s THR 74 CO 0.00 0.35 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.45 3kfs s VAL 75 N -0.11 1.31 -0.02 3.82 1.01 0.19 -4.53 120.40 122.07 3kfs s VAL 75 Ca 0.42 -0.60 -0.02 0.00 0.00 0.00 0.00 61.98 61.78 3kfs s VAL 75 Cb -0.22 -1.17 -0.04 0.00 0.00 0.00 0.00 36.38 34.95 3kfs s VAL 75 CO 0.26 0.39 0.14 -0.76 0.00 0.00 0.00 175.10 175.13 3kfs s LEU 76 N 0.46 4.18 -0.03 3.92 1.43 -0.29 -0.57 118.68 127.78 3kfs s LEU 76 Ca -0.12 0.28 0.03 0.00 -1.03 0.00 0.00 54.13 53.29 3kfs s LEU 76 Cb -0.15 -2.40 0.00 0.00 0.03 0.00 0.00 46.19 43.67 3kfs s LEU 76 CO 0.04 0.29 -0.12 -0.69 0.23 0.00 0.00 176.35 176.10 3kfs s VAL 77 N -1.23 1.00 -3.14 -1.59 1.01 0.16 -0.53 120.40 116.09 3kfs s VAL 77 Ca 0.24 -0.47 0.00 0.00 0.00 0.00 0.00 61.98 61.74 3kfs s VAL 77 Cb -0.12 -0.89 0.00 0.00 0.00 0.00 0.00 36.38 35.37 3kfs s VAL 77 CO 0.15 0.31 0.00 0.61 0.00 0.00 0.00 175.10 176.16 3kfs n GLY 78 N 3.31 -0.83 2.16 4.51 0.00 -0.69 -0.87 105.19 112.77 3kfs n GLY 78 Ca -0.19 -0.98 -0.15 0.00 0.00 0.00 0.00 46.02 44.71 3kfs n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kfs n PRO 79 N 0.00 1.96 -2.93 1.61 -0.04 -1.26 -3.68 135.00 130.65 3kfs n PRO 79 Ca 0.00 -1.06 -0.35 0.00 -0.04 0.00 0.00 63.50 62.05 3kfs n PRO 79 Cb 0.00 -2.07 -0.06 0.00 -0.04 0.00 0.00 33.50 31.32 3kfs n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3kfs s THR 80 N 1.61 4.42 -0.61 0.52 -1.32 -1.26 -4.96 115.64 114.04 3kfs s THR 80 Ca 0.56 1.47 0.25 0.00 -1.21 0.00 0.00 61.69 62.76 3kfs s THR 80 Cb 0.24 -3.82 0.30 0.00 -1.51 0.00 0.00 72.50 67.71 3kfs s THR 80 CO -0.01 0.02 1.69 1.55 -2.21 0.00 0.00 174.62 175.66 3kfs h PRO 81 N 2.85 0.00 -3.49 7.08 0.13 -1.98 -3.44 132.00 133.15 3kfs h PRO 81 Ca -0.48 0.00 -0.19 0.00 -0.87 0.00 0.00 66.00 64.47 3kfs h PRO 81 Cb 1.19 0.00 -0.25 0.00 0.13 0.00 0.00 31.00 32.06 3kfs h PRO 81 CO 0.64 0.00 -0.57 0.54 -0.23 0.00 0.00 178.00 178.38 3kfs s VAL 82 N -3.15 0.02 0.13 1.56 0.11 -1.26 -5.11 120.40 112.70 3kfs s VAL 82 Ca 0.09 -0.18 -0.31 0.00 -2.93 0.00 0.00 61.98 58.65 3kfs s VAL 82 Cb 0.09 -0.22 -0.08 0.00 -1.53 0.00 0.00 36.38 34.64 3kfs s VAL 82 CO 0.63 -0.10 1.40 0.20 -3.33 0.00 0.00 175.10 173.90 3kfs s ASN 83 N -0.28 6.80 -0.14 3.54 0.01 -1.26 -4.79 114.94 118.82 3kfs s ASN 83 Ca -0.04 2.36 0.00 0.00 -0.71 0.00 0.00 52.86 54.48 3kfs s ASN 83 Cb -0.03 -2.59 0.02 0.00 0.41 0.00 0.00 41.25 39.07 3kfs s ASN 83 CO 0.00 -0.66 -0.13 -0.63 -1.51 0.00 0.00 177.10 174.17 3kfs s ILE 84 N 1.02 1.48 -0.31 0.60 1.01 0.39 -0.03 121.20 125.35 3kfs s ILE 84 Ca 0.64 -0.58 -0.17 0.00 0.00 0.00 0.00 60.65 60.54 3kfs s ILE 84 Cb -0.38 -1.40 -0.02 0.00 0.01 0.00 0.00 42.46 40.68 3kfs s ILE 84 CO 0.31 0.44 0.48 -0.63 0.00 0.00 0.00 174.94 175.55 3kfs s ILE 85 N 1.48 5.06 0.12 2.92 -1.09 0.03 -0.85 121.20 128.88 3kfs s ILE 85 Ca 0.04 0.49 0.02 0.00 -2.23 0.00 0.00 60.65 58.97 3kfs s ILE 85 Cb -0.13 -3.88 0.02 0.00 -1.58 0.00 0.00 42.46 36.89 3kfs s ILE 85 CO -0.10 -0.08 0.16 0.61 -1.23 0.00 0.00 174.94 174.31 3kfs n GLY 86 N 4.69 2.11 0.32 6.18 0.00 -1.23 -1.06 105.19 116.21 3kfs n GLY 86 Ca -0.05 -2.16 0.03 0.00 0.00 0.00 0.00 46.02 43.84 3kfs n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kfs h ARG 87 N 0.00 0.67 -0.73 1.61 3.08 -0.95 -0.92 114.38 117.15 3kfs h ARG 87 Ca -0.06 -0.04 0.18 0.00 0.07 0.00 0.00 59.98 60.13 3kfs h ARG 87 Cb 0.27 -0.15 -0.04 0.00 0.08 0.00 0.00 29.97 30.12 3kfs h ARG 87 CO 0.09 0.45 0.51 -2.95 -1.07 0.00 0.00 179.97 176.99 3kfs h ASN 88 N 0.69 0.19 0.04 7.04 -1.07 -1.79 -1.95 115.58 118.74 3kfs h ASN 88 Ca 0.19 0.01 -0.37 0.00 0.07 0.00 0.00 56.30 56.20 3kfs h ASN 88 Cb -0.08 -0.02 -0.07 0.00 -2.07 0.00 0.00 38.32 36.08 3kfs h ASN 88 CO -0.04 0.09 -2.35 0.18 0.07 0.00 0.00 177.43 175.38 3kfs n LEU 89 N -4.41 1.17 -0.33 6.14 4.77 -0.74 -4.30 117.00 119.29 3kfs n LEU 89 Ca 0.14 -0.01 0.09 0.00 -0.03 0.00 0.00 56.01 56.21 3kfs n LEU 89 Cb 0.67 -0.06 0.29 0.00 -2.33 0.00 0.00 43.42 41.98 3kfs n LEU 89 CO 0.35 0.65 1.23 -0.07 -1.33 0.00 0.00 177.39 178.22 3kfs h LEU 90 N 0.00 0.84 -0.99 2.23 3.38 -1.00 -1.61 115.31 118.15 3kfs h LEU 90 Ca -0.53 0.05 -0.10 0.00 0.09 0.00 0.00 57.88 57.39 3kfs h LEU 90 Cb 2.11 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 42.73 3kfs h LEU 90 CO -0.00 0.42 -0.35 0.71 0.09 0.00 0.00 178.44 179.31 3kfs h THR 91 N 0.89 1.29 0.00 0.22 1.35 -1.57 -1.50 112.91 113.58 3kfs h THR 91 Ca 0.49 -1.39 -0.04 0.00 -0.55 0.00 0.00 66.41 64.92 3kfs h THR 91 Cb 0.60 1.57 -0.01 0.00 -1.73 0.00 0.00 68.15 68.59 3kfs h THR 91 CO -0.26 0.42 -0.19 1.56 -0.25 0.00 0.00 175.52 176.81 3kfs h GLN 92 N 0.25 0.00 -0.34 4.72 4.20 -1.48 -2.55 115.11 119.91 3kfs h GLN 92 Ca 0.03 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.74 3kfs h GLN 92 Cb 0.74 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.52 3kfs h GLN 92 CO 0.06 0.19 0.00 0.44 -0.67 0.00 0.00 178.83 178.84 3kfs n ILE 93 N -3.45 0.43 -2.18 2.54 -5.35 -1.09 -4.92 119.36 105.34 3kfs n ILE 93 Ca -0.01 -0.70 -0.09 0.00 -0.27 0.00 0.00 62.75 61.68 3kfs n ILE 93 Cb 0.36 1.02 -0.00 0.00 -1.74 0.00 0.00 39.64 39.28 3kfs n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kfs n GLY 94 N 1.48 -0.01 3.72 3.28 0.00 -0.96 -4.99 105.19 107.71 3kfs n GLY 94 Ca 0.19 -0.50 -0.42 0.00 0.00 0.00 0.00 46.02 45.29 3kfs n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kfs s THR 96 N 0.93 1.12 0.13 0.00 -4.23 -1.26 -4.70 115.64 107.62 3kfs s THR 96 Ca 0.60 -1.38 -0.21 0.00 -1.18 0.00 0.00 61.69 59.52 3kfs s THR 96 Cb -0.33 -1.14 -0.07 0.00 1.34 0.00 0.00 72.50 72.29 3kfs s THR 96 CO 0.31 -0.28 0.66 -0.76 -0.54 0.00 0.00 174.62 174.01 3kfs s LEU 97 N -1.88 4.52 -0.03 4.79 1.43 -1.26 -5.09 118.68 121.16 3kfs s LEU 97 Ca -0.00 1.41 -0.01 0.00 -1.03 0.00 0.00 54.13 54.51 3kfs s LEU 97 Cb -0.09 -3.15 0.03 0.00 0.03 0.00 0.00 46.19 43.01 3kfs s LEU 97 CO 0.02 0.21 0.05 0.20 0.23 0.00 0.00 176.35 177.07 3kfs s ASN 98 N -1.23 0.05 0.00 2.29 0.01 -1.26 -5.29 114.94 109.51 3kfs s ASN 98 Ca 0.34 0.09 0.00 0.00 -0.71 0.00 0.00 52.86 52.58 3kfs s ASN 98 Cb -0.20 -0.02 0.00 0.00 0.41 0.00 0.00 41.25 41.44 3kfs s ASN 98 CO 0.22 -0.14 0.00 2.22 -1.51 0.00 0.00 177.10 177.89