#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fa3 s GLU 2 N 0.00 0.65 -0.24 1.61 2.02 -1.26 -0.49 118.70 120.99 1fa3 s GLU 2 Ca 0.00 0.93 -0.34 0.00 0.02 0.00 0.00 54.97 55.58 1fa3 s GLU 2 Cb 0.00 -1.73 -0.11 0.00 0.10 0.00 0.00 34.13 32.39 1fa3 s GLU 2 CO 0.00 -2.69 2.05 0.91 0.02 0.00 0.00 175.26 175.55 1fa3 n TRP 3 N -4.21 1.95 -3.63 1.61 5.03 -1.25 -4.60 117.44 112.33 1fa3 n TRP 3 Ca 0.07 0.14 -0.13 0.00 3.03 0.00 0.00 57.50 60.61 1fa3 n TRP 3 Cb 0.55 -2.60 -0.06 0.00 -1.03 0.00 0.00 31.31 28.16 1fa3 n TRP 3 CO 0.00 0.00 0.00 -2.00 -0.03 0.00 0.00 177.69 175.66 1fa3 s GLU 4 N 5.28 0.96 0.16 -0.99 2.56 -1.13 -5.01 118.70 120.54 1fa3 s GLU 4 Ca 1.02 -0.31 -0.28 0.00 0.00 0.00 0.00 54.97 55.39 1fa3 s GLU 4 Cb -0.74 0.43 -0.08 0.00 2.00 0.00 0.00 34.13 35.74 1fa3 s GLU 4 CO 0.49 -0.33 0.87 0.42 -0.56 0.00 0.00 175.26 176.15 1fa3 s ILE 5 N -2.44 4.34 0.17 -3.70 -1.09 -1.26 -1.02 121.20 116.19 1fa3 s ILE 5 Ca -0.05 1.91 0.03 0.00 -2.23 0.00 0.00 60.65 60.31 1fa3 s ILE 5 Cb -0.01 -4.24 -0.04 0.00 -1.58 0.00 0.00 42.46 36.59 1fa3 s ILE 5 CO -0.02 0.45 0.26 0.27 -1.23 0.00 0.00 174.94 174.67 1fa3 s ILE 6 N -0.78 5.11 0.56 2.92 -4.36 0.27 -4.93 121.20 120.00 1fa3 s ILE 6 Ca 0.40 -0.83 -0.20 0.00 -0.26 0.00 0.00 60.65 59.77 1fa3 s ILE 6 Cb -0.24 -3.65 -0.04 0.00 1.25 0.00 0.00 42.46 39.78 1fa3 s ILE 6 CO 0.29 -0.13 1.23 -1.81 0.24 0.00 0.00 174.94 174.75 1fa3 s ASP 7 N -3.31 5.34 -0.13 4.36 1.11 -1.26 -4.72 116.67 118.06 1fa3 s ASP 7 Ca 0.34 2.45 -0.14 0.00 0.18 0.00 0.00 52.55 55.38 1fa3 s ASP 7 Cb -0.10 -2.61 -0.05 0.00 1.07 0.00 0.00 42.92 41.23 1fa3 s ASP 7 CO 0.27 -1.49 0.31 0.27 1.18 0.00 0.00 175.17 175.71 1fa3 s ILE 8 N -1.53 5.28 -0.03 0.77 -5.25 -1.26 -4.69 121.20 114.48 1fa3 s ILE 8 Ca 0.74 0.59 0.00 0.00 -0.99 0.00 0.00 60.65 60.99 1fa3 s ILE 8 Cb -0.32 -3.64 0.00 0.00 2.95 0.00 0.00 42.46 41.45 1fa3 s ILE 8 CO 0.36 0.43 0.00 0.61 -1.79 0.00 0.00 174.94 174.55 1fa3 n GLY 9 N 3.04 -1.17 0.28 6.27 0.00 -1.26 -4.98 105.19 107.37 1fa3 n GLY 9 Ca -0.13 -0.78 0.01 0.00 0.00 0.00 0.00 46.02 45.13 1fa3 n GLY 9 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1fa3 h PRO 10 N 0.00 0.69 0.04 1.61 0.13 -1.98 0.10 132.00 132.60 1fa3 h PRO 10 Ca 0.00 -0.04 0.03 0.00 -0.87 0.00 0.00 66.00 65.11 1fa3 h PRO 10 Cb 0.00 -0.16 -0.05 0.00 0.13 0.00 0.00 31.00 30.92 1fa3 h PRO 10 CO 0.00 0.46 -0.42 0.35 -0.23 0.00 0.00 178.00 178.16 1fa3 h PHE 11 N 0.71 -1.19 -0.35 1.56 3.57 -1.96 0.14 116.94 119.43 1fa3 h PHE 11 Ca 0.36 0.04 -0.02 0.00 3.53 0.00 0.00 57.97 61.87 1fa3 h PHE 11 Cb 0.31 0.52 -0.02 0.00 2.79 0.00 0.00 35.95 39.55 1fa3 h PHE 11 CO -0.08 -0.50 0.12 1.15 -2.23 0.00 0.00 178.31 176.77 1fa3 h THR 12 N -0.60 1.20 -0.08 4.41 2.02 -1.60 -1.16 112.91 117.10 1fa3 h THR 12 Ca 0.04 -0.64 0.03 0.00 0.77 0.00 0.00 66.41 66.61 1fa3 h THR 12 Cb 0.66 0.96 -0.06 0.00 -1.74 0.00 0.00 68.15 67.97 1fa3 h THR 12 CO -0.29 0.22 -0.47 1.56 0.37 0.00 0.00 175.52 176.91 1fa3 h GLN 13 N 0.41 -0.55 -0.71 6.66 4.20 -0.76 -0.76 115.11 123.60 1fa3 h GLN 13 Ca 0.11 0.04 0.15 0.00 0.06 0.00 0.00 58.65 59.01 1fa3 h GLN 13 Cb 0.23 0.12 -0.11 0.00 0.30 0.00 0.00 27.48 28.02 1fa3 h GLN 13 CO -0.01 -0.37 0.15 -0.97 -0.67 0.00 0.00 178.83 176.97 1fa3 h ASN 14 N -0.57 -0.03 0.14 1.46 -0.73 0.10 0.52 115.58 116.47 1fa3 h ASN 14 Ca 0.05 0.15 -0.01 0.00 1.87 0.00 0.00 56.30 58.36 1fa3 h ASN 14 Cb 0.67 0.21 0.00 0.00 0.27 0.00 0.00 38.32 39.47 1fa3 h ASN 14 CO -0.38 -0.05 -0.07 -0.07 -0.37 0.00 0.00 177.43 176.49 1fa3 h LEU 15 N 0.24 -0.16 -1.58 0.34 3.38 -0.83 0.17 115.31 116.87 1fa3 h LEU 15 Ca 0.40 -0.13 -0.01 0.00 0.09 0.00 0.00 57.88 58.22 1fa3 h LEU 15 Cb 0.67 0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.45 1fa3 h LEU 15 CO -0.51 0.04 0.14 1.23 0.09 0.00 0.00 178.44 179.43 1fa3 h GLY 16 N -0.35 0.44 0.67 0.83 0.00 0.11 0.51 103.07 105.28 1fa3 h GLY 16 Ca -0.02 -0.19 -0.03 0.00 0.00 0.00 0.00 47.33 47.09 1fa3 h GLY 16 CO 0.03 0.18 -0.26 1.70 0.00 0.00 0.00 176.54 178.20 1fa3 h LYS 17 N 0.42 -0.69 -0.82 4.80 3.11 0.21 -0.78 116.57 122.81 1fa3 h LYS 17 Ca 0.11 0.05 0.20 0.00 -2.81 0.00 0.00 60.65 58.19 1fa3 h LYS 17 Cb 0.05 0.16 -0.13 0.00 -1.00 0.00 0.00 32.23 31.32 1fa3 h LYS 17 CO -0.01 -0.39 0.23 0.35 -2.81 0.00 0.00 179.45 176.81 1fa3 h PHE 18 N -1.06 0.35 0.18 1.91 3.57 -0.45 0.46 116.94 121.90 1fa3 h PHE 18 Ca -0.07 0.05 0.01 0.00 3.53 0.00 0.00 57.97 61.48 1fa3 h PHE 18 Cb 0.62 -0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.31 1fa3 h PHE 18 CO 0.01 -0.13 -0.24 0.00 -2.23 0.00 0.00 178.31 175.72 1fa3 h ALA 19 N 1.70 -0.44 -0.87 2.41 0.00 -0.69 0.99 119.26 122.36 1fa3 h ALA 19 Ca 0.49 -0.05 0.01 0.00 0.00 0.00 0.00 54.91 55.36 1fa3 h ALA 19 Cb 0.92 0.36 -0.04 0.00 0.00 0.00 0.00 17.79 19.02 1fa3 h ALA 19 CO -0.58 -0.79 0.57 0.28 0.00 0.00 0.00 179.25 178.74 1fa3 h VAL 20 N -0.47 1.21 -0.24 0.00 2.07 0.39 0.52 116.25 119.72 1fa3 h VAL 20 Ca 0.01 -0.40 -0.02 0.00 0.82 0.00 0.00 66.70 67.12 1fa3 h VAL 20 Cb 0.46 -0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 30.17 1fa3 h VAL 20 CO -0.09 0.21 0.08 -0.78 0.02 0.00 0.00 177.57 177.01 1fa3 h ASP 21 N 1.16 0.35 -0.26 0.57 3.58 0.37 0.26 116.42 122.46 1fa3 h ASP 21 Ca 0.32 -0.20 -0.00 0.00 0.42 0.00 0.00 57.03 57.58 1fa3 h ASP 21 Cb -0.10 -0.09 -0.01 0.00 1.72 0.00 0.00 39.33 40.84 1fa3 h ASP 21 CO -0.08 0.45 0.15 -0.08 -2.88 0.00 0.00 179.24 176.81 1fa3 h GLU 22 N 0.23 0.35 -0.13 0.28 4.22 -0.52 0.22 114.58 119.22 1fa3 h GLU 22 Ca 0.08 -0.03 0.04 0.00 0.08 0.00 0.00 59.36 59.52 1fa3 h GLU 22 Cb 0.22 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.37 1fa3 h GLU 22 CO -0.00 0.28 -0.09 1.49 -2.18 0.00 0.00 179.01 178.50 1fa3 h GLU 23 N 0.32 -0.09 -0.77 1.92 4.22 -0.64 -0.74 114.58 118.81 1fa3 h GLU 23 Ca 0.09 0.01 0.04 0.00 0.08 0.00 0.00 59.36 59.58 1fa3 h GLU 23 Cb 0.02 0.02 -0.05 0.00 0.50 0.00 0.00 28.75 29.24 1fa3 h GLU 23 CO -0.02 -0.06 0.47 -0.91 -2.18 0.00 0.00 179.01 176.32 1fa3 h ASN 24 N -0.09 0.76 -0.45 1.04 4.21 -0.25 0.28 115.58 121.08 1fa3 h ASN 24 Ca 0.08 0.01 0.03 0.00 1.21 0.00 0.00 56.30 57.63 1fa3 h ASN 24 Cb 0.21 -0.15 -0.03 0.00 -1.12 0.00 0.00 38.32 37.22 1fa3 h ASN 24 CO -0.19 0.51 0.26 0.50 -1.29 0.00 0.00 177.43 177.22 1fa3 h LYS 25 N 0.90 0.50 -0.50 0.81 3.64 0.27 -1.47 116.57 120.72 1fa3 h LYS 25 Ca 0.32 -0.03 -0.05 0.00 -1.27 0.00 0.00 60.65 59.62 1fa3 h LYS 25 Cb 0.08 -0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 31.77 1fa3 h LYS 25 CO -0.14 0.33 0.12 0.82 -2.27 0.00 0.00 179.45 178.31 1fa3 h ILE 26 N 0.51 1.24 0.00 2.00 2.04 -0.67 -3.47 117.51 119.17 1fa3 h ILE 26 Ca 0.19 -0.86 0.00 0.00 1.00 0.00 0.00 64.86 65.18 1fa3 h ILE 26 Cb 0.04 0.84 0.00 0.00 -0.74 0.00 0.00 36.82 36.96 1fa3 h ILE 26 CO -0.10 0.31 0.00 0.61 0.00 0.00 0.00 178.15 178.97 1fa3 n GLY 27 N -0.60 0.47 0.33 5.37 0.00 0.95 -4.96 105.19 106.75 1fa3 n GLY 27 Ca 0.01 -0.82 0.04 0.00 0.00 0.00 0.00 46.02 45.25 1fa3 n GLY 27 CO 0.00 0.00 0.00 -1.61 0.00 0.00 0.00 173.32 171.71 1fa3 h GLN 28 N 0.20 0.85 -0.39 1.61 4.15 -1.84 0.08 115.11 119.77 1fa3 h GLN 28 Ca 0.00 -0.05 -0.15 0.00 0.77 0.00 0.00 58.65 59.22 1fa3 h GLN 28 Cb 0.00 -0.19 -0.09 0.00 0.21 0.00 0.00 27.48 27.41 1fa3 h GLN 28 CO 0.00 0.56 0.03 0.98 -1.93 0.00 0.00 178.83 178.47 1fa3 n TYR 29 N -4.69 1.27 -4.30 3.99 4.19 -1.26 -5.09 117.16 111.27 1fa3 n TYR 29 Ca 0.15 -1.34 0.00 0.00 3.31 0.00 0.00 57.90 60.02 1fa3 n TYR 29 Cb 0.29 -0.48 0.00 0.00 0.49 0.00 0.00 39.34 39.64 1fa3 n TYR 29 CO 0.00 0.00 0.00 0.41 0.91 0.00 0.00 176.86 178.18 1fa3 n GLY 30 N -0.86 -0.21 3.19 2.98 0.00 0.01 -4.79 105.19 105.51 1fa3 n GLY 30 Ca 0.32 -1.02 -0.34 0.00 0.00 0.00 0.00 46.02 44.98 1fa3 n GLY 30 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1fa3 s ARG 31 N 0.00 3.13 0.23 1.61 3.52 -1.26 -4.36 118.95 121.81 1fa3 s ARG 31 Ca 0.00 -0.76 0.11 0.00 -0.13 0.00 0.00 55.73 54.95 1fa3 s ARG 31 Cb 0.00 -2.70 -0.05 0.00 -1.56 0.00 0.00 34.95 30.64 1fa3 s ARG 31 CO 0.00 -0.18 -0.21 -0.51 -0.81 0.00 0.00 175.30 173.59 1fa3 s LEU 32 N 1.29 2.50 -0.68 -0.88 1.02 -1.26 -5.10 118.68 115.57 1fa3 s LEU 32 Ca 0.04 -0.94 -0.16 0.00 0.02 0.00 0.00 54.13 53.08 1fa3 s LEU 32 Cb -0.14 -1.08 0.15 0.00 0.02 0.00 0.00 46.19 45.14 1fa3 s LEU 32 CO -0.09 0.06 0.70 -0.89 0.02 0.00 0.00 176.35 176.15 1fa3 s THR 33 N -2.12 5.19 0.10 5.49 2.01 -1.26 -4.93 115.64 120.12 1fa3 s THR 33 Ca 0.24 -1.68 -0.36 0.00 0.31 0.00 0.00 61.69 60.20 1fa3 s THR 33 Cb -0.06 -4.46 -0.17 0.00 0.01 0.00 0.00 72.50 67.81 1fa3 s THR 33 CO 0.11 -1.05 1.15 0.33 -0.69 0.00 0.00 174.62 174.47 1fa3 n PHE 34 N 5.26 1.04 -0.01 4.92 -0.00 -1.26 -0.40 117.46 127.01 1fa3 n PHE 34 Ca -0.00 0.80 -0.01 0.00 -0.00 0.00 0.00 57.45 58.23 1fa3 n PHE 34 Cb 0.44 -2.22 -0.00 0.00 -0.00 0.00 0.00 39.48 37.69 1fa3 n PHE 34 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 176.76 176.85 1fa3 n ASN 35 N 2.04 0.29 -3.63 -2.13 5.03 0.48 -4.82 115.26 112.51 1fa3 n ASN 35 Ca 0.18 0.05 -0.05 0.00 0.87 0.00 0.00 54.58 55.63 1fa3 n ASN 35 Cb 0.18 -0.51 -0.02 0.00 -1.02 0.00 0.00 39.78 38.41 1fa3 n ASN 35 CO 0.00 0.00 0.00 -0.75 -1.83 0.00 0.00 177.26 174.68 1fa3 s LYS 36 N -1.28 0.88 -0.08 3.52 2.20 -1.00 -5.02 119.74 118.96 1fa3 s LYS 36 Ca -0.04 -0.42 -0.04 0.00 -0.36 0.00 0.00 55.97 55.11 1fa3 s LYS 36 Cb 0.01 0.34 -0.04 0.00 -1.51 0.00 0.00 37.83 36.63 1fa3 s LYS 36 CO 0.06 -0.39 0.10 0.08 -0.36 0.00 0.00 175.35 174.83 1fa3 s VAL 37 N -3.05 5.05 0.26 4.02 1.01 -1.26 -0.27 120.40 126.16 1fa3 s VAL 37 Ca 0.09 -0.06 0.02 0.00 0.00 0.00 0.00 61.98 62.03 1fa3 s VAL 37 Cb -0.00 -3.22 -0.04 0.00 0.00 0.00 0.00 36.38 33.12 1fa3 s VAL 37 CO -0.04 0.54 0.15 0.27 0.00 0.00 0.00 175.10 176.02 1fa3 s ILE 38 N -1.05 0.22 0.72 2.22 -0.00 -0.33 -4.89 121.20 118.09 1fa3 s ILE 38 Ca 0.17 -2.00 -0.14 0.00 -0.00 0.00 0.00 60.65 58.68 1fa3 s ILE 38 Cb -0.12 -2.53 0.04 0.00 -0.00 0.00 0.00 42.46 39.84 1fa3 s ILE 38 CO 0.07 0.00 1.17 0.00 -0.00 0.00 0.00 174.94 176.18 1fa3 s ARG 39 N -3.95 2.26 0.68 0.37 3.03 -1.26 -3.35 118.95 116.72 1fa3 s ARG 39 Ca 0.38 1.62 -0.12 0.00 2.03 0.00 0.00 55.73 59.63 1fa3 s ARG 39 Cb 0.06 -1.86 0.00 0.00 -1.03 0.00 0.00 34.95 32.12 1fa3 s ARG 39 CO 0.16 -1.71 1.07 -1.25 -1.13 0.00 0.00 175.30 172.43 1fa3 s PRO 40 N -4.05 2.91 -0.35 3.89 0.04 -1.26 -4.69 135.00 131.50 1fa3 s PRO 40 Ca 0.71 1.09 0.00 0.00 0.04 0.00 0.00 61.00 62.84 1fa3 s PRO 40 Cb -0.26 -1.98 0.14 0.00 0.04 0.00 0.00 34.50 32.44 1fa3 s PRO 40 CO 0.45 -1.12 0.24 0.00 0.04 0.00 0.00 177.00 176.61 1fa3 s MET 42 N 1.28 3.79 -0.01 0.00 1.75 0.51 -0.57 119.30 126.06 1fa3 s MET 42 Ca 0.17 -0.44 -0.02 0.00 -1.25 0.00 0.00 55.69 54.15 1fa3 s MET 42 Cb -0.21 -3.12 -0.04 0.00 2.84 0.00 0.00 34.83 34.30 1fa3 s MET 42 CO -0.04 0.16 0.12 0.21 -0.65 0.00 0.00 175.02 174.82 1fa3 s LYS 43 N 0.63 3.21 -0.09 4.11 2.20 -0.19 -0.89 119.74 128.71 1fa3 s LYS 43 Ca 0.01 -0.41 -0.11 0.00 -0.36 0.00 0.00 55.97 55.10 1fa3 s LYS 43 Cb -0.14 -2.96 0.03 0.00 -1.51 0.00 0.00 37.83 33.25 1fa3 s LYS 43 CO 0.02 0.66 0.29 0.21 -0.36 0.00 0.00 175.35 176.18 1fa3 s LYS 44 N -1.76 0.40 0.27 4.03 2.47 -0.63 -2.84 119.74 121.69 1fa3 s LYS 44 Ca 0.24 0.30 -0.30 0.00 -1.56 0.00 0.00 55.97 54.65 1fa3 s LYS 44 Cb -0.12 0.19 -0.12 0.00 -1.46 0.00 0.00 37.83 36.32 1fa3 s LYS 44 CO 0.15 -0.06 1.56 2.41 0.16 0.00 0.00 175.35 179.57 1fa3 n THR 45 N 2.64 0.92 -4.69 3.43 -1.04 0.36 -0.45 114.28 115.45 1fa3 n THR 45 Ca -0.14 -0.23 -0.33 0.00 -2.04 0.00 0.00 64.05 61.31 1fa3 n THR 45 Cb 0.58 -1.85 -0.15 0.00 -1.82 0.00 0.00 70.33 67.09 1fa3 n THR 45 CO 0.00 0.00 0.00 -0.51 -0.64 0.00 0.00 175.07 173.92 1fa3 s ILE 46 N 0.08 2.79 0.36 12.58 1.10 0.37 -4.80 121.20 133.68 1fa3 s ILE 46 Ca 0.66 -0.74 -0.16 0.00 -0.51 0.00 0.00 60.65 59.90 1fa3 s ILE 46 Cb -0.53 -2.17 0.06 0.00 0.15 0.00 0.00 42.46 39.97 1fa3 s ILE 46 CO 0.47 0.52 0.84 0.00 -2.11 0.00 0.00 174.94 174.66 1fa3 n TYR 47 N 3.80 -2.19 -0.05 3.50 4.11 -1.26 -0.76 117.16 124.31 1fa3 n TYR 47 Ca -0.19 -1.76 0.00 0.00 -0.00 0.00 0.00 57.90 55.96 1fa3 n TYR 47 Cb 0.52 0.88 0.00 0.00 -0.00 0.00 0.00 39.34 40.74 1fa3 n TYR 47 CO 0.00 0.00 0.00 -1.91 -0.00 0.00 0.00 176.86 174.95 1fa3 n GLU 48 N -0.57 3.58 0.00 -3.48 2.13 -1.25 -4.93 120.64 116.12 1fa3 n GLU 48 Ca -0.08 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.74 1fa3 n GLU 48 Cb 0.59 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.30 1fa3 n GLU 48 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1fa3 n ASN 49 N 0.00 0.00 -4.50 4.31 5.15 -1.26 -4.98 115.26 113.98 1fa3 n ASN 49 Ca 0.00 0.00 -0.34 0.00 -0.60 0.00 0.00 54.58 53.64 1fa3 n ASN 49 Cb 0.00 0.28 0.11 0.00 -0.53 0.00 0.00 39.78 39.63 1fa3 n ASN 49 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87 1fa3 n GLU 50 N -2.12 -0.01 0.13 1.20 2.13 -1.26 -4.66 120.64 116.05 1fa3 n GLU 50 Ca 0.00 0.05 0.03 0.00 0.66 0.00 0.00 57.16 57.90 1fa3 n GLU 50 Cb 0.00 -1.99 0.15 0.00 0.27 0.00 0.00 31.44 29.87 1fa3 n GLU 50 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1fa3 n GLY 51 N 1.29 -0.39 0.34 8.31 0.00 -1.26 -0.65 105.19 112.84 1fa3 n GLY 51 Ca 0.09 0.05 0.06 0.00 0.00 0.00 0.00 46.02 46.23 1fa3 n GLY 51 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1fa3 h PHE 52 N 0.00 1.04 -6.57 1.61 3.57 -2.02 -3.46 116.94 111.11 1fa3 h PHE 52 Ca 0.00 0.03 -0.43 0.00 3.53 0.00 0.00 57.97 61.10 1fa3 h PHE 52 Cb 0.94 -0.32 -0.00 0.00 2.79 0.00 0.00 35.95 39.36 1fa3 h PHE 52 CO 0.00 0.40 -0.92 -2.13 -2.23 0.00 0.00 178.31 173.43 1fa3 n ARG 53 N -4.68 -1.15 -3.89 1.11 0.00 0.18 -4.97 116.66 103.27 1fa3 n ARG 53 Ca 0.17 0.52 -0.11 0.00 -0.00 0.00 0.00 57.85 58.43 1fa3 n ARG 53 Cb 0.34 -1.84 -0.11 0.00 0.00 0.00 0.00 32.46 30.85 1fa3 n ARG 53 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.63 175.63 1fa3 s GLU 54 N -4.87 0.34 -0.11 -0.14 -6.30 -1.26 -5.08 118.70 101.28 1fa3 s GLU 54 Ca 0.06 -0.29 -0.30 0.00 -2.50 0.00 0.00 54.97 51.94 1fa3 s GLU 54 Cb -0.03 0.14 -0.01 0.00 0.00 0.00 0.00 34.13 34.23 1fa3 s GLU 54 CO 0.76 -0.07 1.01 0.42 0.02 0.00 0.00 175.26 177.40 1fa3 s ILE 55 N -1.00 4.77 -0.09 -3.70 1.01 -1.26 -3.80 121.20 117.14 1fa3 s ILE 55 Ca -0.11 2.04 -0.08 0.00 0.00 0.00 0.00 60.65 62.50 1fa3 s ILE 55 Cb -0.06 -4.31 -0.28 0.00 0.01 0.00 0.00 42.46 37.81 1fa3 s ILE 55 CO 0.01 -0.01 0.51 0.50 0.00 0.00 0.00 174.94 175.95 1fa3 h LYS 56 N 7.12 0.31 0.00 2.79 3.64 -1.78 -3.46 116.57 125.19 1fa3 h LYS 56 Ca -0.30 -0.54 0.00 0.00 -1.27 0.00 0.00 60.65 58.54 1fa3 h LYS 56 Cb 1.14 0.20 0.00 0.00 -0.41 0.00 0.00 32.23 33.16 1fa3 h LYS 56 CO 0.86 1.24 0.00 0.41 -2.27 0.00 0.00 179.45 179.69 1fa3 n GLY 57 N 1.92 1.20 3.09 5.01 0.00 0.06 -0.26 105.19 116.21 1fa3 n GLY 57 Ca -0.28 -0.35 -0.10 0.00 0.00 0.00 0.00 46.02 45.29 1fa3 n GLY 57 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1fa3 s TYR 58 N -1.24 0.18 0.19 1.61 1.51 0.16 -0.48 117.35 119.29 1fa3 s TYR 58 Ca 0.00 -0.44 0.07 0.00 -1.01 0.00 0.00 57.07 55.69 1fa3 s TYR 58 Cb 0.00 -0.14 -0.04 0.00 -0.11 0.00 0.00 41.96 41.67 1fa3 s TYR 58 CO 0.00 -0.31 0.04 -1.83 -1.11 0.00 0.00 175.55 172.33 1fa3 s GLU 59 N -2.15 2.51 -0.26 -0.62 -1.05 0.41 -0.69 118.70 116.85 1fa3 s GLU 59 Ca -0.09 -1.11 -0.04 0.00 -0.15 0.00 0.00 54.97 53.58 1fa3 s GLU 59 Cb -0.04 -2.39 0.09 0.00 -0.44 0.00 0.00 34.13 31.35 1fa3 s GLU 59 CO -0.03 0.44 0.11 0.71 0.95 0.00 0.00 175.26 177.44 1fa3 s TYR 60 N -1.86 0.57 -0.18 4.83 1.51 0.75 -1.60 117.35 121.38 1fa3 s TYR 60 Ca 0.29 -0.91 -0.17 0.00 -1.01 0.00 0.00 57.07 55.28 1fa3 s TYR 60 Cb -0.09 -1.00 -0.04 0.00 -0.11 0.00 0.00 41.96 40.72 1fa3 s TYR 60 CO 0.20 -0.76 0.43 1.14 -1.11 0.00 0.00 175.55 175.46 1fa3 s GLN 61 N 2.01 4.23 0.03 -0.62 -2.07 -0.07 -1.17 119.66 122.00 1fa3 s GLN 61 Ca 0.07 0.30 -0.17 0.00 -1.82 0.00 0.00 55.36 53.73 1fa3 s GLN 61 Cb -0.16 -3.51 0.03 0.00 -1.09 0.00 0.00 33.01 28.28 1fa3 s GLN 61 CO -0.27 0.01 0.39 -0.48 -1.32 0.00 0.00 175.29 173.61 1fa3 s LEU 62 N 1.14 0.52 -0.28 2.60 0.05 0.08 -0.36 118.68 122.42 1fa3 s LEU 62 Ca 0.22 0.02 -0.24 0.00 0.05 0.00 0.00 54.13 54.18 1fa3 s LEU 62 Cb -0.15 1.62 -0.00 0.00 -2.05 0.00 0.00 46.19 45.61 1fa3 s LEU 62 CO 0.08 -0.61 0.81 -0.31 -0.55 0.00 0.00 176.35 175.77 1fa3 s TYR 63 N -2.19 3.24 -0.20 3.48 1.51 -1.05 -0.64 117.35 121.50 1fa3 s TYR 63 Ca -0.07 0.94 -0.05 0.00 -1.01 0.00 0.00 57.07 56.87 1fa3 s TYR 63 Cb -0.02 -3.17 -0.03 0.00 -0.11 0.00 0.00 41.96 38.64 1fa3 s TYR 63 CO -0.01 -0.51 0.01 0.54 -1.11 0.00 0.00 175.55 174.48 1fa3 s VAL 64 N 2.93 4.13 -0.22 0.71 0.11 0.64 -1.18 120.40 127.52 1fa3 s VAL 64 Ca 0.34 -0.26 -0.18 0.00 -2.93 0.00 0.00 61.98 58.95 1fa3 s VAL 64 Cb -0.14 -2.86 -0.03 0.00 -1.53 0.00 0.00 36.38 31.81 1fa3 s VAL 64 CO 0.11 0.43 0.50 -0.47 -3.33 0.00 0.00 175.10 172.34 1fa3 s TYR 65 N 0.86 3.34 -0.05 1.54 5.04 0.62 -0.87 117.35 127.83 1fa3 s TYR 65 Ca 0.01 0.71 -0.02 0.00 -2.44 0.00 0.00 57.07 55.34 1fa3 s TYR 65 Cb -0.14 -2.67 0.04 0.00 0.35 0.00 0.00 41.96 39.53 1fa3 s TYR 65 CO 0.02 -0.15 0.11 0.00 -1.34 0.00 0.00 175.55 174.20 1fa3 s ALA 66 N 1.81 -0.17 -1.43 3.97 0.00 -0.03 -0.39 121.76 125.52 1fa3 s ALA 66 Ca 0.23 0.58 -0.11 0.00 0.00 0.00 0.00 51.96 52.66 1fa3 s ALA 66 Cb -0.15 -0.40 0.07 0.00 0.00 0.00 0.00 23.12 22.64 1fa3 s ALA 66 CO 0.09 -0.14 0.67 0.45 0.00 0.00 0.00 175.76 176.83 1fa3 n SER 67 N 4.19 -4.37 -0.35 0.00 2.88 0.47 -0.61 113.62 115.82 1fa3 n SER 67 Ca -0.27 -0.53 -0.05 0.00 -1.33 0.00 0.00 58.87 56.70 1fa3 n SER 67 Cb 0.51 -3.55 -0.02 0.00 -0.75 0.00 0.00 64.21 60.40 1fa3 n SER 67 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1fa3 n ASP 68 N -2.50 -5.26 -4.64 -3.46 2.03 -1.26 -4.99 116.55 96.46 1fa3 n ASP 68 Ca -0.01 0.11 -0.31 0.00 0.52 0.00 0.00 54.79 55.11 1fa3 n ASP 68 Cb 0.54 -3.17 -0.09 0.00 -0.72 0.00 0.00 41.12 37.69 1fa3 n ASP 68 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 1fa3 s LYS 69 N -2.08 2.53 -0.39 -0.67 3.01 0.21 -5.09 119.74 117.26 1fa3 s LYS 69 Ca 0.00 -0.79 -0.19 0.00 -1.01 0.00 0.00 55.97 53.98 1fa3 s LYS 69 Cb 0.00 -2.52 0.01 0.00 -1.01 0.00 0.00 37.83 34.31 1fa3 s LYS 69 CO 0.00 0.57 0.54 -1.17 0.51 0.00 0.00 175.35 175.80 1fa3 s LEU 70 N -1.90 4.47 0.31 3.17 1.98 -1.26 -0.85 118.68 124.60 1fa3 s LEU 70 Ca 0.21 -0.21 0.10 0.00 -2.89 0.00 0.00 54.13 51.34 1fa3 s LEU 70 Cb -0.11 -2.60 -0.05 0.00 0.66 0.00 0.00 46.19 44.08 1fa3 s LEU 70 CO 0.13 -0.59 -0.05 -0.36 -1.89 0.00 0.00 176.35 173.60 1fa3 s PHE 71 N 2.48 2.51 -0.15 5.38 0.40 -0.05 -0.78 117.98 127.78 1fa3 s PHE 71 Ca 0.19 -0.36 -0.02 0.00 -0.60 0.00 0.00 56.93 56.14 1fa3 s PHE 71 Cb -0.15 -1.29 -0.02 0.00 0.51 0.00 0.00 43.02 42.07 1fa3 s PHE 71 CO 0.15 0.58 -0.09 0.50 0.70 0.00 0.00 175.22 177.05 1fa3 s ARG 72 N -3.65 3.45 -0.08 0.44 3.52 0.31 -0.26 118.95 122.68 1fa3 s ARG 72 Ca 0.33 -0.64 0.03 0.00 -0.13 0.00 0.00 55.73 55.32 1fa3 s ARG 72 Cb -0.03 -2.76 -0.02 0.00 -1.56 0.00 0.00 34.95 30.58 1fa3 s ARG 72 CO 0.18 0.15 -0.18 0.00 -0.81 0.00 0.00 175.30 174.64 1fa3 s ALA 73 N 0.55 2.47 -0.34 6.12 0.00 0.19 -0.33 121.76 130.42 1fa3 s ALA 73 Ca -0.06 -0.97 -0.04 0.00 0.00 0.00 0.00 51.96 50.88 1fa3 s ALA 73 Cb -0.15 -0.94 0.06 0.00 0.00 0.00 0.00 23.12 22.09 1fa3 s ALA 73 CO 0.03 0.40 0.09 0.34 0.00 0.00 0.00 175.76 176.63 1fa3 s ASP 74 N -0.17 5.14 0.13 0.00 2.15 0.13 -0.74 116.67 123.32 1fa3 s ASP 74 Ca -0.02 -1.38 -0.02 0.00 0.43 0.00 0.00 52.55 51.57 1fa3 s ASP 74 Cb -0.14 -1.80 -0.05 0.00 -0.30 0.00 0.00 42.92 40.64 1fa3 s ASP 74 CO 0.03 -0.35 0.32 -0.63 -0.17 0.00 0.00 175.17 174.38 1fa3 s ILE 75 N 1.29 5.26 0.11 4.11 1.09 -0.31 -0.24 121.20 132.50 1fa3 s ILE 75 Ca -0.01 -0.26 0.06 0.00 -1.10 0.00 0.00 60.65 59.34 1fa3 s ILE 75 Cb -0.20 -3.66 -0.03 0.00 -1.06 0.00 0.00 42.46 37.50 1fa3 s ILE 75 CO -0.00 0.00 -0.15 -0.44 -0.10 0.00 0.00 174.94 174.25 1fa3 s SER 76 N -2.72 2.01 -0.15 3.58 0.01 0.56 -0.18 113.70 116.82 1fa3 s SER 76 Ca 0.38 -0.74 0.01 0.00 1.31 0.00 0.00 55.95 56.91 1fa3 s SER 76 Cb -0.12 -0.08 0.00 0.00 0.21 0.00 0.00 66.02 66.04 1fa3 s SER 76 CO 0.27 -0.09 -0.17 -0.70 0.41 0.00 0.00 173.24 172.96 1fa3 s GLU 77 N -2.31 3.16 -0.16 12.44 -6.30 0.13 -0.39 118.70 125.28 1fa3 s GLU 77 Ca 0.06 -0.78 -0.22 0.00 -2.50 0.00 0.00 54.97 51.53 1fa3 s GLU 77 Cb -0.07 -2.57 -0.03 0.00 0.00 0.00 0.00 34.13 31.46 1fa3 s GLU 77 CO 0.03 0.01 0.67 0.34 0.02 0.00 0.00 175.26 176.33 1fa3 s ASP 78 N 0.80 6.80 0.08 -1.70 -1.08 -0.46 -0.67 116.67 120.44 1fa3 s ASP 78 Ca -0.06 0.97 -0.18 0.00 -0.52 0.00 0.00 52.55 52.76 1fa3 s ASP 78 Cb -0.15 -2.38 -0.09 0.00 -1.46 0.00 0.00 42.92 38.84 1fa3 s ASP 78 CO -0.00 -0.24 1.49 0.22 0.52 0.00 0.00 175.17 177.16 1fa3 h TYR 79 N 7.24 0.52 -0.41 -5.34 3.20 -0.94 0.39 116.97 121.62 1fa3 h TYR 79 Ca -0.34 -0.10 -0.06 0.00 3.14 0.00 0.00 58.73 61.37 1fa3 h TYR 79 Cb 1.15 -0.13 -0.02 0.00 1.54 0.00 0.00 36.73 39.28 1fa3 h TYR 79 CO 0.69 0.67 0.03 -0.22 -1.64 0.00 0.00 178.16 177.69 1fa3 h LYS 80 N 0.22 0.71 -0.30 1.82 3.11 -1.89 -2.55 116.57 117.70 1fa3 h LYS 80 Ca 0.07 -0.21 -0.14 0.00 -2.81 0.00 0.00 60.65 57.55 1fa3 h LYS 80 Cb 0.48 -0.07 -0.01 0.00 -1.00 0.00 0.00 32.23 31.63 1fa3 h LYS 80 CO 0.02 0.78 -0.38 1.15 -2.81 0.00 0.00 179.45 178.21 1fa3 h THR 81 N 0.55 1.29 -5.56 1.00 2.02 -1.87 -3.47 112.91 106.86 1fa3 h THR 81 Ca 0.12 -1.55 -0.33 0.00 0.77 0.00 0.00 66.41 65.43 1fa3 h THR 81 Cb 0.44 1.47 0.16 0.00 -1.74 0.00 0.00 68.15 68.48 1fa3 h THR 81 CO 0.02 0.50 -0.74 -1.14 0.37 0.00 0.00 175.52 174.52 1fa3 n ARG 82 N -4.04 -6.53 -3.78 6.66 0.00 0.14 -5.03 116.66 104.06 1fa3 n ARG 82 Ca -0.02 0.83 -0.11 0.00 -0.00 0.00 0.00 57.85 58.55 1fa3 n ARG 82 Cb 0.52 -5.78 -0.08 0.00 0.00 0.00 0.00 32.46 27.12 1fa3 n ARG 82 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.63 177.83 1fa3 s GLY 83 N -4.27 -0.07 0.39 5.14 0.00 -1.15 -5.00 107.32 102.36 1fa3 s GLY 83 Ca 0.03 -0.08 0.08 0.00 0.00 0.00 0.00 44.72 44.74 1fa3 s GLY 83 CO 0.71 -0.29 0.46 0.50 0.00 0.00 0.00 173.10 174.48 1fa3 s ARG 84 N -2.54 2.77 -0.28 2.90 3.00 -1.26 -1.36 118.95 122.19 1fa3 s ARG 84 Ca -0.05 -1.30 -0.25 0.00 0.00 0.00 0.00 55.73 54.14 1fa3 s ARG 84 Cb -0.01 -2.61 0.09 0.00 0.00 0.00 0.00 34.95 32.42 1fa3 s ARG 84 CO -0.03 -0.14 0.86 -1.59 0.00 0.00 0.00 175.30 174.40 1fa3 s LYS 85 N -4.20 0.68 0.05 3.54 -2.85 0.48 -4.96 119.74 112.47 1fa3 s LYS 85 Ca 0.49 0.82 -0.30 0.00 -1.00 0.00 0.00 55.97 55.98 1fa3 s LYS 85 Cb -0.07 0.32 -0.08 0.00 -2.06 0.00 0.00 37.83 35.94 1fa3 s LYS 85 CO 0.30 -0.08 1.77 -1.17 0.10 0.00 0.00 175.35 176.27 1fa3 s LEU 86 N 0.37 4.38 -0.13 2.77 2.96 -1.26 -0.32 118.68 127.46 1fa3 s LEU 86 Ca 0.01 2.54 -0.09 0.00 -0.22 0.00 0.00 54.13 56.37 1fa3 s LEU 86 Cb -0.05 -3.55 -0.07 0.00 0.50 0.00 0.00 46.19 43.02 1fa3 s LEU 86 CO -0.03 -0.96 0.11 0.25 -1.32 0.00 0.00 176.35 174.39 1fa3 h LEU 87 N 9.44 0.00 -7.62 -0.68 5.85 -0.93 -3.47 115.31 117.91 1fa3 h LEU 87 Ca -0.44 -0.21 -0.12 0.00 0.84 0.00 0.00 57.88 57.95 1fa3 h LEU 87 Cb 1.21 0.00 -0.19 0.00 0.37 0.00 0.00 40.66 42.05 1fa3 h LEU 87 CO 0.94 0.73 -0.33 -0.13 -0.34 0.00 0.00 178.44 179.31 1fa3 s ARG 88 N -1.90 0.67 -0.08 1.25 3.00 -0.96 -5.02 118.95 115.91 1fa3 s ARG 88 Ca -0.09 -0.41 0.04 0.00 0.00 0.00 0.00 55.73 55.27 1fa3 s ARG 88 Cb 0.00 0.29 -0.01 0.00 0.00 0.00 0.00 34.95 35.23 1fa3 s ARG 88 CO 0.22 -0.19 -0.19 0.12 0.00 0.00 0.00 175.30 175.25 1fa3 s PHE 89 N -1.91 2.60 0.05 -0.53 5.36 -1.26 -0.69 117.98 121.59 1fa3 s PHE 89 Ca -0.10 -0.58 0.03 0.00 -0.96 0.00 0.00 56.93 55.32 1fa3 s PHE 89 Cb -0.04 -1.67 -0.02 0.00 -0.34 0.00 0.00 43.02 40.95 1fa3 s PHE 89 CO 0.00 -0.13 -0.09 -0.80 -1.46 0.00 0.00 175.22 172.74 1fa3 s ASN 90 N -0.15 1.04 0.00 6.13 0.02 0.55 -5.01 114.94 117.52 1fa3 s ASN 90 Ca -0.03 -0.54 0.00 0.00 -1.02 0.00 0.00 52.86 51.28 1fa3 s ASN 90 Cb -0.14 0.01 0.00 0.00 0.02 0.00 0.00 41.25 41.14 1fa3 s ASN 90 CO 0.04 -0.16 0.00 0.61 0.02 0.00 0.00 177.10 177.61 1fa3 n GLY 91 N 1.51 0.68 3.75 0.66 0.00 -1.26 -0.53 105.19 110.00 1fa3 n GLY 91 Ca -0.22 -2.09 -0.35 0.00 0.00 0.00 0.00 46.02 43.36 1fa3 n GLY 91 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1fa3 s PRO 92 N -1.07 2.78 -0.04 1.61 0.04 -1.26 -5.04 135.00 132.03 1fa3 s PRO 92 Ca 0.00 1.73 0.01 0.00 0.04 0.00 0.00 61.00 62.78 1fa3 s PRO 92 Cb 0.00 -1.92 0.02 0.00 0.04 0.00 0.00 34.50 32.65 1fa3 s PRO 92 CO 0.00 -1.33 -0.03 0.14 0.04 0.00 0.00 177.00 175.82 1fa3 s VAL 93 N -1.80 0.42 0.64 -0.36 -7.23 0.04 -4.99 120.40 107.11 1fa3 s VAL 93 Ca 0.75 -0.06 -0.16 0.00 -1.81 0.00 0.00 61.98 60.69 1fa3 s VAL 93 Cb -0.28 -0.47 -0.01 0.00 0.56 0.00 0.00 36.38 36.18 1fa3 s VAL 93 CO 0.37 0.20 1.14 -2.16 -0.31 0.00 0.00 175.10 174.33 1fa3 s PRO 94 N 0.90 2.83 0.66 4.82 0.04 -1.26 -4.55 135.00 138.44 1fa3 s PRO 94 Ca -0.11 1.54 -0.16 0.00 0.04 0.00 0.00 61.00 62.31 1fa3 s PRO 94 Cb -0.14 -1.94 -0.00 0.00 0.04 0.00 0.00 34.50 32.46 1fa3 s PRO 94 CO -0.00 -1.25 1.15 -1.25 0.04 0.00 0.00 177.00 175.68 1fa3 s PRO 95 N -3.82 2.71 0.00 0.56 0.04 -1.26 -5.12 135.00 128.11 1fa3 s PRO 95 Ca 0.70 1.56 0.10 0.00 0.04 0.00 0.00 61.00 63.40 1fa3 s PRO 95 Cb -0.24 -1.92 0.60 0.00 0.04 0.00 0.00 34.50 32.98 1fa3 s PRO 95 CO 0.38 -1.35 1.04 -0.35 0.04 0.00 0.00 177.00 176.76