#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 0.24 -0.49 1.61 2.02 -1.26 -1.64 118.70 119.18 1fa3 s GLU 2 Ca 0.00 0.29 -0.29 0.00 0.02 0.00 0.00 54.97 54.99 1fa3 s GLU 2 Cb 0.00 -1.73 -0.10 0.00 0.10 0.00 0.00 34.13 32.40 1fa3 s GLU 2 CO 0.00 -2.81 2.38 0.91 0.02 0.00 0.00 175.26 175.76 1fa3 n TRP 3 N -4.19 1.43 -3.95 1.61 7.02 -1.25 -4.44 117.44 113.67 1fa3 n TRP 3 Ca 0.07 0.14 -0.09 0.00 -1.02 0.00 0.00 57.50 56.60 1fa3 n TRP 3 Cb 0.58 -2.60 -0.10 0.00 -2.42 0.00 0.00 31.31 26.78 1fa3 n TRP 3 CO 0.00 0.00 0.00 -2.00 -2.02 0.00 0.00 177.69 173.67 1fa3 s GLU 4 N 7.66 0.54 0.23 -0.99 2.12 -0.88 -4.99 118.70 122.40 1fa3 s GLU 4 Ca 1.06 -0.74 -0.29 0.00 0.36 0.00 0.00 54.97 55.36 1fa3 s GLU 4 Cb -0.48 0.21 -0.09 0.00 0.26 0.00 0.00 34.13 34.02 1fa3 s GLU 4 CO 0.35 -0.13 0.92 0.42 -0.54 0.00 0.00 175.26 176.29 1fa3 s ILE 5 N -2.43 4.11 0.19 -3.70 1.09 -1.26 -0.81 121.20 118.39 1fa3 s ILE 5 Ca -0.07 2.04 0.05 0.00 -1.10 0.00 0.00 60.65 61.58 1fa3 s ILE 5 Cb -0.02 -4.31 -0.04 0.00 -1.06 0.00 0.00 42.46 37.04 1fa3 s ILE 5 CO -0.04 0.50 0.20 0.27 -0.10 0.00 0.00 174.94 175.77 1fa3 s ILE 6 N -1.17 4.69 -0.23 2.92 -4.36 0.39 -4.90 121.20 118.53 1fa3 s ILE 6 Ca 0.40 -1.09 -0.29 0.00 -0.26 0.00 0.00 60.65 59.41 1fa3 s ILE 6 Cb -0.26 -3.45 -0.00 0.00 1.25 0.00 0.00 42.46 40.00 1fa3 s ILE 6 CO 0.31 -0.19 1.23 -1.81 0.24 0.00 0.00 174.94 174.72 1fa3 s ASP 7 N -3.40 6.88 0.22 4.36 1.11 -1.26 -4.75 116.67 119.83 1fa3 s ASP 7 Ca 0.32 1.44 -0.32 0.00 0.18 0.00 0.00 52.55 54.18 1fa3 s ASP 7 Cb -0.10 -2.54 -0.13 0.00 1.07 0.00 0.00 42.92 41.22 1fa3 s ASP 7 CO 0.25 -0.86 1.48 2.30 1.18 0.00 0.00 175.17 179.52 1fa3 n ILE 8 N 5.67 0.69 -3.38 0.77 -5.35 -1.26 -4.67 119.36 111.84 1fa3 n ILE 8 Ca 0.14 -0.17 0.00 0.00 -0.27 0.00 0.00 62.75 62.44 1fa3 n ILE 8 Cb 0.46 -1.56 0.00 0.00 -1.74 0.00 0.00 39.64 36.80 1fa3 n ILE 8 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1fa3 n GLY 9 N 2.52 -1.25 0.28 3.28 0.00 -1.26 -4.98 105.19 103.78 1fa3 n GLY 9 Ca 0.13 -0.95 0.05 0.00 0.00 0.00 0.00 46.02 45.24 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 0.48 0.14 1.61 0.13 -1.98 0.13 132.00 132.51 1fa3 h PRO 10 Ca 0.00 -0.03 0.02 0.00 -0.87 0.00 0.00 66.00 65.12 1fa3 h PRO 10 Cb 0.00 -0.11 -0.04 0.00 0.13 0.00 0.00 31.00 30.98 1fa3 h PRO 10 CO 0.00 0.32 -0.40 0.35 -0.23 0.00 0.00 178.00 178.04 1fa3 h PHE 11 N 0.49 -1.11 -0.41 1.56 3.57 -1.96 0.16 116.94 119.25 1fa3 h PHE 11 Ca 0.41 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.91 1fa3 h PHE 11 Cb 0.58 0.47 -0.02 0.00 2.79 0.00 0.00 35.95 39.77 1fa3 h PHE 11 CO -0.15 -0.50 0.17 1.15 -2.23 0.00 0.00 178.31 176.75 1fa3 h THR 12 N -0.64 1.19 -0.30 4.41 2.02 -1.46 -0.72 112.91 117.41 1fa3 h THR 12 Ca 0.02 -0.57 0.05 0.00 0.77 0.00 0.00 66.41 66.68 1fa3 h THR 12 Cb 0.66 0.81 -0.04 0.00 -1.74 0.00 0.00 68.15 67.84 1fa3 h THR 12 CO -0.22 0.21 0.03 1.56 0.37 0.00 0.00 175.52 177.47 1fa3 h GLN 13 N 0.51 0.12 -0.11 6.66 4.20 -0.70 0.14 115.11 125.94 1fa3 h GLN 13 Ca 0.14 -0.01 0.04 0.00 0.06 0.00 0.00 58.65 58.88 1fa3 h GLN 13 Cb 0.17 -0.03 -0.04 0.00 0.30 0.00 0.00 27.48 27.88 1fa3 h GLN 13 CO -0.01 0.08 -0.14 -0.97 -0.67 0.00 0.00 178.83 177.11 1fa3 h ASN 14 N 0.13 -0.44 -0.50 1.46 -1.24 -0.10 0.46 115.58 115.35 1fa3 h ASN 14 Ca 0.14 0.08 0.02 0.00 0.71 0.00 0.00 56.30 57.25 1fa3 h ASN 14 Cb 0.17 0.21 -0.03 0.00 0.73 0.00 0.00 38.32 39.40 1fa3 h ASN 14 CO -0.21 -0.19 0.31 -0.07 -1.29 0.00 0.00 177.43 175.98 1fa3 h LEU 15 N -0.19 0.52 -1.02 0.34 3.38 -0.71 0.13 115.31 117.76 1fa3 h LEU 15 Ca 0.08 -0.00 0.05 0.00 0.09 0.00 0.00 57.88 58.10 1fa3 h LEU 15 Cb 0.31 -0.12 -0.06 0.00 0.09 0.00 0.00 40.66 40.88 1fa3 h LEU 15 CO -0.22 0.37 0.65 1.23 0.09 0.00 0.00 178.44 180.57 1fa3 h GLY 16 N 0.63 1.50 0.77 0.83 0.00 -0.20 0.17 103.07 106.76 1fa3 h GLY 16 Ca 0.19 -0.49 -0.01 0.00 0.00 0.00 0.00 47.33 47.03 1fa3 h GLY 16 CO -0.07 0.38 -0.09 1.70 0.00 0.00 0.00 176.54 178.46 1fa3 h LYS 17 N 1.22 -0.23 -0.71 4.80 3.11 0.10 -0.73 116.57 124.13 1fa3 h LYS 17 Ca 0.42 0.02 0.14 0.00 -2.81 0.00 0.00 60.65 58.41 1fa3 h LYS 17 Cb 0.09 0.05 -0.10 0.00 -1.00 0.00 0.00 32.23 31.27 1fa3 h LYS 17 CO -0.15 0.02 0.23 0.35 -2.81 0.00 0.00 179.45 177.09 1fa3 h PHE 18 N -0.48 0.38 -0.04 1.91 3.57 -0.54 0.30 116.94 122.03 1fa3 h PHE 18 Ca -0.02 0.04 0.02 0.00 3.53 0.00 0.00 57.97 61.53 1fa3 h PHE 18 Cb 0.37 -0.06 -0.02 0.00 2.79 0.00 0.00 35.95 39.03 1fa3 h PHE 18 CO 0.00 0.00 -0.09 0.00 -2.23 0.00 0.00 178.31 176.00 1fa3 h ALA 19 N 1.55 -0.06 -0.63 2.41 0.00 -0.14 0.17 119.26 122.57 1fa3 h ALA 19 Ca 0.39 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 55.27 1fa3 h ALA 19 Cb 0.61 0.17 -0.03 0.00 0.00 0.00 0.00 17.79 18.54 1fa3 h ALA 19 CO -0.43 -0.57 0.20 0.28 0.00 0.00 0.00 179.25 178.73 1fa3 h VAL 20 N -0.13 1.25 -0.25 0.00 2.07 -0.44 0.00 116.25 118.75 1fa3 h VAL 20 Ca 0.05 -0.84 0.03 0.00 0.82 0.00 0.00 66.70 66.76 1fa3 h VAL 20 Cb 0.20 0.60 -0.03 0.00 -1.52 0.00 0.00 31.29 30.54 1fa3 h VAL 20 CO -0.12 0.32 0.04 -0.78 0.02 0.00 0.00 177.57 177.06 1fa3 h ASP 21 N 0.90 -0.00 0.11 0.57 3.58 0.12 0.17 116.42 121.87 1fa3 h ASP 21 Ca 0.20 0.04 0.01 0.00 0.42 0.00 0.00 57.03 57.71 1fa3 h ASP 21 Cb 0.29 0.06 -0.02 0.00 1.72 0.00 0.00 39.33 41.38 1fa3 h ASP 21 CO -0.01 0.03 -0.16 -0.08 -2.88 0.00 0.00 179.24 176.14 1fa3 h GLU 22 N 0.14 -0.32 -0.56 0.28 4.57 -0.49 0.25 114.58 118.44 1fa3 h GLU 22 Ca 0.12 0.02 0.04 0.00 -1.18 0.00 0.00 59.36 58.36 1fa3 h GLU 22 Cb 0.12 0.07 -0.04 0.00 -0.16 0.00 0.00 28.75 28.74 1fa3 h GLU 22 CO -0.16 -0.21 0.31 1.49 -1.18 0.00 0.00 179.01 179.26 1fa3 h GLU 23 N -0.33 0.59 -0.33 1.92 4.57 -0.36 0.04 114.58 120.68 1fa3 h GLU 23 Ca 0.02 -0.04 -0.08 0.00 -1.18 0.00 0.00 59.36 58.09 1fa3 h GLU 23 Cb 0.34 -0.13 -0.01 0.00 -0.16 0.00 0.00 28.75 28.79 1fa3 h GLU 23 CO -0.08 0.39 -0.09 -0.91 -1.18 0.00 0.00 179.01 177.13 1fa3 h ASN 24 N 0.61 0.65 -0.48 1.04 4.21 -0.56 0.26 115.58 121.31 1fa3 h ASN 24 Ca 0.24 -0.37 -0.02 0.00 1.21 0.00 0.00 56.30 57.36 1fa3 h ASN 24 Cb 0.10 -0.18 -0.02 0.00 -1.12 0.00 0.00 38.32 37.10 1fa3 h ASN 24 CO -0.14 0.87 0.23 0.50 -1.29 0.00 0.00 177.43 177.61 1fa3 h LYS 25 N 0.42 0.68 -0.31 0.81 3.64 0.22 -2.02 116.57 120.02 1fa3 h LYS 25 Ca 0.08 -0.10 -0.08 0.00 -1.27 0.00 0.00 60.65 59.28 1fa3 h LYS 25 Cb 0.60 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 32.28 1fa3 h LYS 25 CO 0.04 0.58 -0.14 0.82 -2.27 0.00 0.00 179.45 178.47 1fa3 h ILE 26 N 0.62 1.29 0.00 2.00 2.04 -1.03 -3.48 117.51 118.95 1fa3 h ILE 26 Ca 0.16 -1.23 0.00 0.00 1.00 0.00 0.00 64.86 64.79 1fa3 h ILE 26 Cb 0.12 1.43 0.00 0.00 -0.74 0.00 0.00 36.82 37.63 1fa3 h ILE 26 CO -0.02 0.40 0.00 0.61 0.00 0.00 0.00 178.15 179.13 1fa3 n GLY 27 N -0.06 0.80 0.28 5.37 0.00 0.92 -4.98 105.19 107.51 1fa3 n GLY 27 Ca -0.03 -0.12 0.06 0.00 0.00 0.00 0.00 46.02 45.93 1fa3 n GLY 27 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1fa3 h GLN 28 N 2.03 0.21 -0.33 1.61 1.08 -1.83 0.02 115.11 117.89 1fa3 h GLN 28 Ca 0.00 -0.01 -0.09 0.00 -1.45 0.00 0.00 58.65 57.10 1fa3 h GLN 28 Cb 0.00 -0.05 -0.06 0.00 -0.05 0.00 0.00 27.48 27.33 1fa3 h GLN 28 CO 0.00 0.14 0.01 0.66 -0.95 0.00 0.00 178.83 178.68 1fa3 n TYR 29 N -5.22 1.11 -4.98 2.96 4.01 -1.26 -5.10 117.16 108.68 1fa3 n TYR 29 Ca 0.15 -1.19 0.00 0.00 -0.16 0.00 0.00 57.90 56.70 1fa3 n TYR 29 Cb 0.49 -0.41 0.00 0.00 -0.31 0.00 0.00 39.34 39.11 1fa3 n TYR 29 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1fa3 n GLY 30 N -0.77 0.93 3.55 2.72 0.00 -0.01 -4.25 105.19 107.36 1fa3 n GLY 30 Ca 0.28 -0.80 -0.41 0.00 0.00 0.00 0.00 46.02 45.08 1fa3 n GLY 30 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1fa3 s ARG 31 N 0.00 3.60 0.30 1.61 0.52 -1.26 -4.20 118.95 119.51 1fa3 s ARG 31 Ca 0.00 -1.21 -0.29 0.00 -0.52 0.00 0.00 55.73 53.71 1fa3 s ARG 31 Cb 0.00 -5.31 -0.10 0.00 0.52 0.00 0.00 34.95 30.06 1fa3 s ARG 31 CO 0.00 -2.16 1.14 -0.51 0.02 0.00 0.00 175.30 173.79 1fa3 s LEU 32 N 4.70 4.49 -0.76 2.53 1.43 -1.26 -4.99 118.68 124.81 1fa3 s LEU 32 Ca 0.45 2.35 -0.17 0.00 -1.03 0.00 0.00 54.13 55.73 1fa3 s LEU 32 Cb -0.01 -3.68 0.15 0.00 0.03 0.00 0.00 46.19 42.69 1fa3 s LEU 32 CO -0.10 -0.27 0.83 -0.89 0.23 0.00 0.00 176.35 176.15 1fa3 s THR 33 N -1.20 5.10 0.07 5.49 2.01 -1.26 -4.90 115.64 120.95 1fa3 s THR 33 Ca 0.47 -1.71 -0.37 0.00 0.31 0.00 0.00 61.69 60.39 1fa3 s THR 33 Cb -0.33 -4.55 -0.16 0.00 0.01 0.00 0.00 72.50 67.46 1fa3 s THR 33 CO 0.43 -1.18 1.38 0.33 -0.69 0.00 0.00 174.62 174.89 1fa3 n PHE 34 N 5.48 1.60 -0.06 4.92 7.35 -1.26 -0.22 117.46 135.27 1fa3 n PHE 34 Ca 0.07 0.61 -0.06 0.00 -0.76 0.00 0.00 57.45 57.31 1fa3 n PHE 34 Cb 0.46 -2.35 -0.02 0.00 0.35 0.00 0.00 39.48 37.91 1fa3 n PHE 34 CO 0.00 0.00 0.00 -1.71 -0.76 0.00 0.00 176.76 174.29 1fa3 n ASN 35 N 2.77 1.45 -0.14 -2.13 2.85 0.43 -4.84 115.26 115.65 1fa3 n ASN 35 Ca 0.19 0.24 0.00 0.00 -0.11 0.00 0.00 54.58 54.90 1fa3 n ASN 35 Cb 0.19 -0.63 0.00 0.00 1.24 0.00 0.00 39.78 40.58 1fa3 n ASN 35 CO 0.00 0.00 0.00 2.29 -2.11 0.00 0.00 177.26 177.44 1fa3 n LYS 36 N -3.95 0.00 -4.23 1.20 2.85 -0.54 -5.03 118.16 108.47 1fa3 n LYS 36 Ca -0.10 0.00 -0.17 0.00 -1.05 0.00 0.00 58.31 57.00 1fa3 n LYS 36 Cb 0.35 0.00 -0.13 0.00 -0.65 0.00 0.00 35.03 34.60 1fa3 n LYS 36 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 1fa3 s VAL 37 N -2.29 0.75 0.13 0.58 1.01 -1.26 -0.36 120.40 118.96 1fa3 s VAL 37 Ca 0.00 -0.80 0.01 0.00 0.00 0.00 0.00 61.98 61.20 1fa3 s VAL 37 Cb 0.00 -0.71 -0.04 0.00 0.00 0.00 0.00 36.38 35.63 1fa3 s VAL 37 CO 0.00 -0.07 -0.01 0.27 0.00 0.00 0.00 175.10 175.29 1fa3 s ILE 38 N -0.79 0.55 0.68 2.22 -5.25 -0.22 -4.90 121.20 113.49 1fa3 s ILE 38 Ca -0.02 -1.94 -0.17 0.00 -0.99 0.00 0.00 60.65 57.54 1fa3 s ILE 38 Cb -0.07 -1.91 0.01 0.00 2.95 0.00 0.00 42.46 43.44 1fa3 s ILE 38 CO 0.01 -0.65 1.28 0.00 -1.79 0.00 0.00 174.94 173.78 1fa3 s ARG 39 N -3.91 2.34 0.04 0.37 3.03 -1.26 -3.37 118.95 116.18 1fa3 s ARG 39 Ca 0.18 2.01 -0.30 0.00 2.03 0.00 0.00 55.73 59.65 1fa3 s ARG 39 Cb 0.06 -1.83 -0.04 0.00 -1.03 0.00 0.00 34.95 32.11 1fa3 s ARG 39 CO -0.01 -1.75 1.02 -1.25 -1.13 0.00 0.00 175.30 172.19 1fa3 s PRO 40 N -3.55 4.56 -0.33 3.89 0.04 -1.26 -4.84 135.00 133.52 1fa3 s PRO 40 Ca 0.81 1.50 0.02 0.00 0.04 0.00 0.00 61.00 63.36 1fa3 s PRO 40 Cb -0.36 -3.42 0.10 0.00 0.04 0.00 0.00 34.50 30.86 1fa3 s PRO 40 CO 0.42 -0.04 0.07 0.00 0.04 0.00 0.00 177.00 177.50 1fa3 s MET 42 N 1.21 2.10 0.11 0.00 -1.94 0.43 -0.46 119.30 120.74 1fa3 s MET 42 Ca 0.11 -1.53 0.03 0.00 -1.71 0.00 0.00 55.69 52.58 1fa3 s MET 42 Cb -0.18 -2.03 -0.04 0.00 2.01 0.00 0.00 34.83 34.58 1fa3 s MET 42 CO -0.16 0.35 -0.08 -1.59 -0.01 0.00 0.00 175.02 173.53 1fa3 s LYS 43 N -3.62 0.89 0.28 2.03 -2.85 0.01 -0.54 119.74 115.95 1fa3 s LYS 43 Ca 0.31 -1.30 -0.09 0.00 -1.00 0.00 0.00 55.97 53.88 1fa3 s LYS 43 Cb -0.06 -0.41 -0.00 0.00 -2.06 0.00 0.00 37.83 35.30 1fa3 s LYS 43 CO 0.18 0.04 0.48 0.21 0.10 0.00 0.00 175.35 176.36 1fa3 s LYS 44 N -3.47 1.69 -0.13 1.78 2.36 -0.45 -2.06 119.74 119.45 1fa3 s LYS 44 Ca 0.11 -1.44 -0.10 0.00 -2.55 0.00 0.00 55.97 51.99 1fa3 s LYS 44 Cb 0.02 0.46 -0.05 0.00 -1.05 0.00 0.00 37.83 37.22 1fa3 s LYS 44 CO -0.02 -0.70 0.21 0.99 1.55 0.00 0.00 175.35 177.37 1fa3 s THR 45 N -3.61 5.37 -0.14 3.43 2.01 -0.65 -0.82 115.64 121.23 1fa3 s THR 45 Ca 0.25 0.36 -0.07 0.00 0.31 0.00 0.00 61.69 62.54 1fa3 s THR 45 Cb -0.00 -3.51 -0.04 0.00 0.01 0.00 0.00 72.50 68.95 1fa3 s THR 45 CO 0.13 0.52 0.11 -0.63 -0.69 0.00 0.00 174.62 174.06 1fa3 s ILE 46 N -0.34 5.27 0.30 1.82 1.09 0.48 -4.83 121.20 124.99 1fa3 s ILE 46 Ca 0.15 0.13 -0.19 0.00 -1.10 0.00 0.00 60.65 59.63 1fa3 s ILE 46 Cb -0.13 -3.32 0.05 0.00 -1.06 0.00 0.00 42.46 38.00 1fa3 s ILE 46 CO 0.04 0.56 0.82 -0.72 -0.10 0.00 0.00 174.94 175.54 1fa3 s TYR 47 N -0.56 -0.02 0.28 3.97 -0.85 -1.26 -0.78 117.35 118.13 1fa3 s TYR 47 Ca 0.12 -0.51 -0.09 0.00 -0.52 0.00 0.00 57.07 56.07 1fa3 s TYR 47 Cb -0.12 0.76 -0.00 0.00 0.38 0.00 0.00 41.96 42.98 1fa3 s TYR 47 CO 0.02 -1.29 0.47 -2.00 -1.52 0.00 0.00 175.55 171.23 1fa3 s GLU 48 N -2.93 1.65 0.20 -3.49 2.12 -1.02 -4.86 118.70 110.37 1fa3 s GLU 48 Ca 0.14 -1.42 0.11 0.00 0.36 0.00 0.00 54.97 54.16 1fa3 s GLU 48 Cb -0.05 0.46 0.00 0.00 0.26 0.00 0.00 34.13 34.80 1fa3 s GLU 48 CO 0.08 -0.68 1.40 -2.95 -0.54 0.00 0.00 175.26 172.57 1fa3 h ASN 49 N 2.23 0.00 0.00 -1.70 -1.07 -1.88 -2.39 115.58 110.78 1fa3 h ASN 49 Ca -0.28 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.09 1fa3 h ASN 49 Cb 1.25 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 37.50 1fa3 h ASN 49 CO 0.38 0.77 0.00 1.21 0.07 0.00 0.00 177.43 179.86 1fa3 n GLU 50 N -3.38 0.00 0.00 4.14 2.13 -1.26 -1.30 120.64 120.97 1fa3 n GLU 50 Ca 0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 1fa3 n GLU 50 Cb 0.81 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.52 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 0.00 1.36 3.12 8.31 0.00 -1.26 -4.70 105.19 112.02 1fa3 n GLY 51 Ca 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 46.02 45.92 1fa3 n GLY 51 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1fa3 s PHE 52 N 0.00 0.34 0.14 1.61 5.36 -0.42 -5.13 117.98 119.88 1fa3 s PHE 52 Ca 0.00 -0.79 -0.34 0.00 -0.96 0.00 0.00 56.93 54.84 1fa3 s PHE 52 Cb 0.00 -0.24 -0.14 0.00 -0.34 0.00 0.00 43.02 42.30 1fa3 s PHE 52 CO 0.00 -0.41 1.58 0.54 -1.46 0.00 0.00 175.22 175.47 1fa3 n ARG 53 N 0.27 2.09 -3.69 10.12 1.74 -1.24 -4.57 116.66 121.38 1fa3 n ARG 53 Ca -0.16 0.75 -0.11 0.00 -0.77 0.00 0.00 57.85 57.56 1fa3 n ARG 53 Cb 0.61 -2.52 -0.09 0.00 -1.02 0.00 0.00 32.46 29.43 1fa3 n ARG 53 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 1fa3 s GLU 54 N 1.07 0.54 0.11 5.56 2.56 -0.90 -5.03 118.70 122.62 1fa3 s GLU 54 Ca 0.80 0.82 -0.31 0.00 0.00 0.00 0.00 54.97 56.28 1fa3 s GLU 54 Cb -0.70 0.15 -0.09 0.00 2.00 0.00 0.00 34.13 35.50 1fa3 s GLU 54 CO 0.39 -0.11 1.56 0.42 -0.56 0.00 0.00 175.26 176.96 1fa3 s ILE 55 N 0.89 2.93 -0.04 -3.70 1.01 -1.26 -2.43 121.20 118.60 1fa3 s ILE 55 Ca -0.05 0.57 0.12 0.00 0.00 0.00 0.00 60.65 61.29 1fa3 s ILE 55 Cb -0.06 -3.36 -0.18 0.00 0.01 0.00 0.00 42.46 38.87 1fa3 s ILE 55 CO -0.07 0.03 0.22 1.17 0.00 0.00 0.00 174.94 176.28 1fa3 n LYS 56 N 4.62 0.79 -0.47 2.79 4.81 0.04 -4.90 118.16 125.83 1fa3 n LYS 56 Ca 0.14 -0.09 0.00 0.00 -0.87 0.00 0.00 58.31 57.49 1fa3 n LYS 56 Cb 0.40 -1.30 0.00 0.00 0.02 0.00 0.00 35.03 34.15 1fa3 n LYS 56 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1fa3 n GLY 57 N 1.91 0.68 3.09 3.14 0.00 -0.27 -0.25 105.19 113.49 1fa3 n GLY 57 Ca -0.06 -0.64 -0.09 0.00 0.00 0.00 0.00 46.02 45.22 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 -2.06 0.27 0.09 1.61 1.51 0.47 -0.39 117.35 118.86 1fa3 s TYR 58 Ca 0.00 -0.61 0.05 0.00 -1.01 0.00 0.00 57.07 55.50 1fa3 s TYR 58 Cb 0.00 -0.19 -0.04 0.00 -0.11 0.00 0.00 41.96 41.62 1fa3 s TYR 58 CO 0.00 -0.35 0.01 -1.83 -1.11 0.00 0.00 175.55 172.27 1fa3 s GLU 59 N -2.70 2.57 -0.11 -0.62 1.03 0.00 -0.64 118.70 118.23 1fa3 s GLU 59 Ca -0.04 -0.84 -0.00 0.00 0.03 0.00 0.00 54.97 54.12 1fa3 s GLU 59 Cb -0.01 -2.55 0.02 0.00 -0.80 0.00 0.00 34.13 30.80 1fa3 s GLU 59 CO -0.05 0.54 -0.08 0.71 -1.33 0.00 0.00 175.26 175.04 1fa3 s TYR 60 N -1.33 1.52 -0.19 4.83 1.51 0.39 -1.34 117.35 122.73 1fa3 s TYR 60 Ca 0.26 -0.75 -0.07 0.00 -1.01 0.00 0.00 57.07 55.50 1fa3 s TYR 60 Cb -0.12 -1.24 -0.04 0.00 -0.11 0.00 0.00 41.96 40.46 1fa3 s TYR 60 CO 0.19 -0.50 0.06 -1.14 -1.11 0.00 0.00 175.55 173.05 1fa3 s GLN 61 N 1.60 3.93 0.02 -0.62 -0.44 0.30 -0.46 119.66 123.99 1fa3 s GLN 61 Ca 0.03 -0.36 -0.17 0.00 -2.50 0.00 0.00 55.36 52.36 1fa3 s GLN 61 Cb -0.13 -3.23 0.03 0.00 -1.64 0.00 0.00 33.01 28.04 1fa3 s GLN 61 CO -0.07 0.21 0.38 -0.48 0.50 0.00 0.00 175.29 175.82 1fa3 s LEU 62 N 0.55 0.56 -0.58 3.68 0.05 -0.04 -0.43 118.68 122.47 1fa3 s LEU 62 Ca 0.03 0.03 -0.18 0.00 0.05 0.00 0.00 54.13 54.07 1fa3 s LEU 62 Cb -0.13 1.57 0.12 0.00 -2.05 0.00 0.00 46.19 45.70 1fa3 s LEU 62 CO 0.01 -0.59 0.63 -0.31 -0.55 0.00 0.00 176.35 175.55 1fa3 s TYR 63 N -2.06 3.10 0.19 3.48 1.51 -1.22 -0.65 117.35 121.71 1fa3 s TYR 63 Ca -0.08 -1.10 -0.30 0.00 -1.01 0.00 0.00 57.07 54.58 1fa3 s TYR 63 Cb -0.02 -3.94 -0.08 0.00 -0.11 0.00 0.00 41.96 37.81 1fa3 s TYR 63 CO 0.00 -1.19 1.19 0.08 -1.11 0.00 0.00 175.55 174.52 1fa3 s VAL 64 N 2.25 3.55 -0.33 0.71 1.01 0.75 -1.06 120.40 127.28 1fa3 s VAL 64 Ca 0.08 1.33 -0.09 0.00 0.00 0.00 0.00 61.98 63.30 1fa3 s VAL 64 Cb -0.26 -3.85 0.01 0.00 0.00 0.00 0.00 36.38 32.29 1fa3 s VAL 64 CO 0.05 0.22 0.15 -0.47 0.00 0.00 0.00 175.10 175.04 1fa3 s TYR 65 N -0.15 3.20 -0.05 5.22 6.14 0.52 -0.55 117.35 131.68 1fa3 s TYR 65 Ca 0.52 -0.89 -0.03 0.00 0.64 0.00 0.00 57.07 57.32 1fa3 s TYR 65 Cb -0.33 -2.35 0.03 0.00 0.42 0.00 0.00 41.96 39.74 1fa3 s TYR 65 CO 0.37 -0.58 0.12 0.00 0.64 0.00 0.00 175.55 176.11 1fa3 s ALA 66 N 1.54 -0.23 -1.37 3.97 0.00 -0.00 -0.43 121.76 125.24 1fa3 s ALA 66 Ca 0.03 0.55 -0.10 0.00 0.00 0.00 0.00 51.96 52.44 1fa3 s ALA 66 Cb -0.18 -0.37 0.07 0.00 0.00 0.00 0.00 23.12 22.65 1fa3 s ALA 66 CO 0.05 -0.13 0.58 0.43 0.00 0.00 0.00 175.76 176.70 1fa3 n SER 67 N 3.92 -4.14 -2.54 0.00 7.64 0.70 -0.48 113.62 118.72 1fa3 n SER 67 Ca -0.23 -0.46 -0.18 0.00 1.01 0.00 0.00 58.87 59.01 1fa3 n SER 67 Cb 0.53 -3.39 -0.00 0.00 -1.01 0.00 0.00 64.21 60.34 1fa3 n SER 67 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 1fa3 n ASP 68 N -2.41 -5.04 -4.34 6.43 8.00 -1.26 -5.00 116.55 112.92 1fa3 n ASP 68 Ca -0.01 0.01 -0.26 0.00 0.71 0.00 0.00 54.79 55.24 1fa3 n ASP 68 Cb 0.55 -4.21 -0.13 0.00 -0.02 0.00 0.00 41.12 37.31 1fa3 n ASP 68 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 1fa3 s LYS 69 N -5.17 1.27 -0.15 -1.24 3.01 0.37 -5.14 119.74 112.70 1fa3 s LYS 69 Ca 0.06 -1.27 -0.17 0.00 -1.01 0.00 0.00 55.97 53.57 1fa3 s LYS 69 Cb -0.03 -1.64 -0.04 0.00 -1.01 0.00 0.00 37.83 35.11 1fa3 s LYS 69 CO 0.07 0.38 0.45 -0.51 0.51 0.00 0.00 175.35 176.26 1fa3 s LEU 70 N -2.03 4.24 -0.06 3.17 1.02 -1.25 -0.82 118.68 122.94 1fa3 s LEU 70 Ca 0.11 0.72 0.03 0.00 0.02 0.00 0.00 54.13 55.01 1fa3 s LEU 70 Cb -0.10 -2.64 0.01 0.00 0.02 0.00 0.00 46.19 43.48 1fa3 s LEU 70 CO 0.05 -0.03 -0.15 -0.36 0.02 0.00 0.00 176.35 175.89 1fa3 s PHE 71 N 0.85 1.64 -0.41 0.29 0.40 0.29 -0.48 117.98 120.56 1fa3 s PHE 71 Ca 0.24 -0.56 -0.24 0.00 -0.60 0.00 0.00 56.93 55.77 1fa3 s PHE 71 Cb -0.15 -1.15 0.02 0.00 0.51 0.00 0.00 43.02 42.25 1fa3 s PHE 71 CO 0.09 -0.25 0.81 0.50 0.70 0.00 0.00 175.22 177.08 1fa3 s ARG 72 N 0.40 3.61 -0.08 0.44 3.00 0.80 -0.18 118.95 126.94 1fa3 s ARG 72 Ca -0.11 0.17 -0.01 0.00 -1.00 0.00 0.00 55.73 54.78 1fa3 s ARG 72 Cb -0.14 -3.87 -0.03 0.00 0.00 0.00 0.00 34.95 30.91 1fa3 s ARG 72 CO 0.04 -1.00 -0.03 0.00 0.00 0.00 0.00 175.30 174.31 1fa3 s ALA 73 N 3.28 3.15 -0.18 6.12 0.00 0.18 -0.64 121.76 133.68 1fa3 s ALA 73 Ca 0.32 -0.84 -0.02 0.00 0.00 0.00 0.00 51.96 51.42 1fa3 s ALA 73 Cb -0.12 -1.38 -0.01 0.00 0.00 0.00 0.00 23.12 21.61 1fa3 s ALA 73 CO 0.20 0.57 -0.10 0.34 0.00 0.00 0.00 175.76 176.77 1fa3 s ASP 74 N -0.80 3.99 0.10 0.00 -1.08 0.40 -0.86 116.67 118.41 1fa3 s ASP 74 Ca 0.12 -0.41 0.07 0.00 -0.52 0.00 0.00 52.55 51.81 1fa3 s ASP 74 Cb -0.11 -1.65 -0.04 0.00 -1.46 0.00 0.00 42.92 39.66 1fa3 s ASP 74 CO 0.02 0.05 -0.09 -0.63 0.52 0.00 0.00 175.17 175.04 1fa3 s ILE 75 N 1.04 3.44 0.13 4.11 -1.09 0.40 -0.19 121.20 129.03 1fa3 s ILE 75 Ca -0.00 -1.24 0.10 0.00 -2.23 0.00 0.00 60.65 57.28 1fa3 s ILE 75 Cb -0.15 -2.61 -0.04 0.00 -1.58 0.00 0.00 42.46 38.08 1fa3 s ILE 75 CO -0.02 0.11 -0.21 -0.55 -1.23 0.00 0.00 174.94 173.05 1fa3 s SER 76 N -2.21 3.68 -0.18 3.58 0.15 0.60 -0.46 113.70 118.86 1fa3 s SER 76 Ca 0.22 -0.64 -0.00 0.00 0.70 0.00 0.00 55.95 56.22 1fa3 s SER 76 Cb -0.11 -0.42 0.05 0.00 -1.71 0.00 0.00 66.02 63.82 1fa3 s SER 76 CO 0.14 0.17 -0.04 -0.70 1.20 0.00 0.00 173.24 174.01 1fa3 s GLU 77 N -2.17 1.39 -0.27 5.44 -6.30 0.18 -0.95 118.70 116.03 1fa3 s GLU 77 Ca 0.17 -0.61 -0.27 0.00 -2.50 0.00 0.00 54.97 51.76 1fa3 s GLU 77 Cb -0.10 -2.15 0.01 0.00 0.00 0.00 0.00 34.13 31.88 1fa3 s GLU 77 CO 0.09 -0.49 0.96 0.34 0.02 0.00 0.00 175.26 176.17 1fa3 s ASP 78 N 1.61 6.93 0.10 -1.70 -1.08 0.11 -0.39 116.67 122.24 1fa3 s ASP 78 Ca -0.01 1.11 -0.25 0.00 -0.52 0.00 0.00 52.55 52.88 1fa3 s ASP 78 Cb -0.16 -2.49 -0.12 0.00 -1.46 0.00 0.00 42.92 38.68 1fa3 s ASP 78 CO -0.07 -0.67 1.69 0.22 0.52 0.00 0.00 175.17 176.85 1fa3 h TYR 79 N 7.76 -0.34 -0.21 -5.34 3.20 -0.94 0.33 116.97 121.42 1fa3 h TYR 79 Ca -0.21 0.00 -0.07 0.00 3.14 0.00 0.00 58.73 61.59 1fa3 h TYR 79 Cb 1.07 0.13 -0.00 0.00 1.54 0.00 0.00 36.73 39.47 1fa3 h TYR 79 CO 0.77 -0.20 -0.16 -0.22 -1.64 0.00 0.00 178.16 176.71 1fa3 h LYS 80 N -0.29 0.48 0.00 1.82 3.64 -1.91 -3.01 116.57 117.30 1fa3 h LYS 80 Ca 0.01 -0.24 -0.13 0.00 -1.27 0.00 0.00 60.65 59.02 1fa3 h LYS 80 Cb 0.28 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.08 1fa3 h LYS 80 CO -0.04 0.80 -0.60 1.15 -2.27 0.00 0.00 179.45 178.49 1fa3 h THR 81 N 0.17 1.41 -6.00 1.00 2.02 -1.88 -3.47 112.91 106.15 1fa3 h THR 81 Ca 0.04 -2.06 -0.40 0.00 0.77 0.00 0.00 66.41 64.76 1fa3 h THR 81 Cb 0.68 2.12 0.08 0.00 -1.74 0.00 0.00 68.15 69.29 1fa3 h THR 81 CO 0.04 0.58 -0.81 0.54 0.37 0.00 0.00 175.52 176.25 1fa3 n ARG 82 N -3.80 -5.41 -4.32 6.66 1.74 0.11 -5.02 116.66 106.63 1fa3 n ARG 82 Ca -0.01 0.67 -0.18 0.00 -0.77 0.00 0.00 57.85 57.56 1fa3 n ARG 82 Cb 0.60 -5.37 -0.14 0.00 -1.02 0.00 0.00 32.46 26.53 1fa3 n ARG 82 CO 0.00 0.00 0.00 0.20 -1.52 0.00 0.00 177.63 176.31 1fa3 s GLY 83 N -4.26 0.42 0.46 -0.13 0.00 -1.17 -4.97 107.32 97.67 1fa3 s GLY 83 Ca 0.06 -0.39 0.07 0.00 0.00 0.00 0.00 44.72 44.46 1fa3 s GLY 83 CO 0.79 -0.34 0.36 0.50 0.00 0.00 0.00 173.10 174.42 1fa3 s ARG 84 N -0.28 2.39 -0.25 2.90 3.00 -1.26 -0.71 118.95 124.73 1fa3 s ARG 84 Ca 0.03 -1.74 -0.26 0.00 0.00 0.00 0.00 55.73 53.75 1fa3 s ARG 84 Cb -0.04 -2.23 0.12 0.00 0.00 0.00 0.00 34.95 32.80 1fa3 s ARG 84 CO -0.00 -0.33 1.00 -1.59 0.00 0.00 0.00 175.30 174.38 1fa3 s LYS 85 N -4.15 0.55 -0.04 3.54 -2.85 -0.12 -4.97 119.74 111.70 1fa3 s LYS 85 Ca 0.43 0.50 -0.30 0.00 -1.00 0.00 0.00 55.97 55.61 1fa3 s LYS 85 Cb -0.02 0.27 -0.05 0.00 -2.06 0.00 0.00 37.83 35.97 1fa3 s LYS 85 CO 0.25 -0.10 1.54 -1.17 0.10 0.00 0.00 175.35 175.98 1fa3 s LEU 86 N -0.10 4.31 -0.11 2.77 0.20 -1.26 -0.29 118.68 124.19 1fa3 s LEU 86 Ca 0.02 2.17 -0.19 0.00 0.69 0.00 0.00 54.13 56.81 1fa3 s LEU 86 Cb -0.04 -3.54 -0.27 0.00 -0.43 0.00 0.00 46.19 41.91 1fa3 s LEU 86 CO -0.04 -0.85 0.60 0.25 -0.29 0.00 0.00 176.35 176.03 1fa3 h LEU 87 N 9.51 0.30 -7.00 -0.68 5.85 -0.88 -3.46 115.31 118.95 1fa3 h LEU 87 Ca -0.38 -0.85 -0.01 0.00 0.84 0.00 0.00 57.88 57.48 1fa3 h LEU 87 Cb 1.17 -0.10 -0.22 0.00 0.37 0.00 0.00 40.66 41.89 1fa3 h LEU 87 CO 0.94 1.48 0.25 -0.13 -0.34 0.00 0.00 178.44 180.65 1fa3 s ARG 88 N -2.42 0.81 -0.22 1.25 0.52 -0.64 -5.01 118.95 113.24 1fa3 s ARG 88 Ca -0.20 0.62 0.01 0.00 -0.52 0.00 0.00 55.73 55.64 1fa3 s ARG 88 Cb 0.03 0.39 0.05 0.00 0.52 0.00 0.00 34.95 35.94 1fa3 s ARG 88 CO 0.75 -0.17 -0.07 0.12 0.02 0.00 0.00 175.30 175.95 1fa3 s PHE 89 N -0.26 2.30 0.14 -0.53 5.36 -1.26 -0.46 117.98 123.27 1fa3 s PHE 89 Ca -0.03 -1.62 0.09 0.00 -0.96 0.00 0.00 56.93 54.42 1fa3 s PHE 89 Cb -0.03 -1.56 -0.04 0.00 -0.34 0.00 0.00 43.02 41.05 1fa3 s PHE 89 CO 0.02 -0.75 -0.19 -0.80 -1.46 0.00 0.00 175.22 172.05 1fa3 s ASN 90 N 1.43 3.82 0.00 6.13 0.01 0.19 -5.01 114.94 121.51 1fa3 s ASN 90 Ca -0.04 -0.62 0.00 0.00 -0.71 0.00 0.00 52.86 51.49 1fa3 s ASN 90 Cb -0.18 -0.50 0.00 0.00 0.41 0.00 0.00 41.25 40.99 1fa3 s ASN 90 CO -0.07 0.16 0.00 0.61 -1.51 0.00 0.00 177.10 176.29 1fa3 n GLY 91 N 0.62 0.82 3.76 0.66 0.00 -1.26 -0.14 105.19 109.66 1fa3 n GLY 91 Ca -0.15 -2.01 -0.34 0.00 0.00 0.00 0.00 46.02 43.52 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 -1.46 2.99 0.01 1.61 0.04 -1.26 -5.04 135.00 131.89 1fa3 s PRO 92 Ca 0.00 1.58 0.01 0.00 0.04 0.00 0.00 61.00 62.63 1fa3 s PRO 92 Cb 0.00 -1.96 -0.01 0.00 0.04 0.00 0.00 34.50 32.57 1fa3 s PRO 92 CO 0.00 -1.13 -0.03 0.14 0.04 0.00 0.00 177.00 176.02 1fa3 s VAL 93 N -1.96 0.20 0.64 -0.36 -7.23 0.37 -5.00 120.40 107.05 1fa3 s VAL 93 Ca 0.72 -0.41 -0.13 0.00 -1.81 0.00 0.00 61.98 60.35 1fa3 s VAL 93 Cb -0.24 -0.23 -0.02 0.00 0.56 0.00 0.00 36.38 36.45 1fa3 s VAL 93 CO 0.35 -0.14 1.05 -2.16 -0.31 0.00 0.00 175.10 173.88 1fa3 s PRO 94 N -0.58 3.25 0.63 4.82 0.04 -1.26 -3.96 135.00 137.93 1fa3 s PRO 94 Ca -0.05 0.97 -0.16 0.00 0.04 0.00 0.00 61.00 61.81 1fa3 s PRO 94 Cb -0.04 -2.03 -0.02 0.00 0.04 0.00 0.00 34.50 32.45 1fa3 s PRO 94 CO -0.00 -0.85 1.10 -1.25 0.04 0.00 0.00 177.00 176.03 1fa3 s PRO 95 N -4.75 2.99 0.00 0.56 0.04 -1.26 -5.07 135.00 127.51 1fa3 s PRO 95 Ca 0.59 1.38 0.13 0.00 0.04 0.00 0.00 61.00 63.13 1fa3 s PRO 95 Cb -0.13 -1.98 0.75 0.00 0.04 0.00 0.00 34.50 33.18 1fa3 s PRO 95 CO 0.48 -1.10 1.18 -0.35 0.04 0.00 0.00 177.00 177.25