#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fa3 n GLU 2 N 0.00 2.46 -1.68 1.61 0.00 -1.26 -4.80 120.64 116.96 1fa3 n GLU 2 Ca 0.00 -2.10 -0.42 0.00 0.00 0.00 0.00 57.16 54.63 1fa3 n GLU 2 Cb 0.00 -2.95 -0.03 0.00 0.00 0.00 0.00 31.44 28.46 1fa3 n GLU 2 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.13 179.00 1fa3 n TRP 3 N 5.76 2.59 -3.59 -1.84 -0.00 -1.26 -4.80 117.44 114.30 1fa3 n TRP 3 Ca 0.55 -0.21 -0.06 0.00 -0.00 0.00 0.00 57.50 57.78 1fa3 n TRP 3 Cb 0.32 -2.75 -0.02 0.00 -0.00 0.00 0.00 31.31 28.86 1fa3 n TRP 3 CO 0.00 0.00 0.00 -2.00 -0.00 0.00 0.00 177.69 175.69 1fa3 s GLU 4 N 3.20 0.80 0.16 5.87 2.56 -0.28 -5.00 118.70 126.00 1fa3 s GLU 4 Ca 0.84 -0.36 -0.30 0.00 0.00 0.00 0.00 54.97 55.15 1fa3 s GLU 4 Cb -0.47 0.33 -0.07 0.00 2.00 0.00 0.00 34.13 35.91 1fa3 s GLU 4 CO 0.39 -0.36 1.09 0.42 -0.56 0.00 0.00 175.26 176.24 1fa3 s ILE 5 N -2.99 3.97 0.32 -3.70 -1.09 -1.26 -0.49 121.20 115.95 1fa3 s ILE 5 Ca 0.08 1.67 0.08 0.00 -2.23 0.00 0.00 60.65 60.25 1fa3 s ILE 5 Cb -0.01 -4.07 -0.03 0.00 -1.58 0.00 0.00 42.46 36.78 1fa3 s ILE 5 CO -0.05 0.27 0.24 0.27 -1.23 0.00 0.00 174.94 174.44 1fa3 s ILE 6 N -0.11 3.59 0.61 2.92 -4.36 0.34 -4.90 121.20 119.29 1fa3 s ILE 6 Ca 0.50 -1.46 -0.15 0.00 -0.26 0.00 0.00 60.65 59.27 1fa3 s ILE 6 Cb -0.28 -3.17 -0.03 0.00 1.25 0.00 0.00 42.46 40.23 1fa3 s ILE 6 CO 0.34 -0.21 1.07 -1.81 0.24 0.00 0.00 174.94 174.56 1fa3 s ASP 7 N -3.93 5.59 -0.04 4.36 1.11 -1.26 -4.30 116.67 118.20 1fa3 s ASP 7 Ca 0.38 1.86 -0.14 0.00 0.18 0.00 0.00 52.55 54.84 1fa3 s ASP 7 Cb -0.06 -2.54 -0.05 0.00 1.07 0.00 0.00 42.92 41.34 1fa3 s ASP 7 CO 0.25 -1.30 0.36 0.27 1.18 0.00 0.00 175.17 175.94 1fa3 s ILE 8 N -2.43 5.13 -1.35 0.77 -5.25 -1.26 -4.71 121.20 112.10 1fa3 s ILE 8 Ca 0.64 0.73 0.00 0.00 -0.99 0.00 0.00 60.65 61.04 1fa3 s ILE 8 Cb -0.17 -3.67 0.00 0.00 2.95 0.00 0.00 42.46 41.57 1fa3 s ILE 8 CO 0.38 0.55 0.00 0.61 -1.79 0.00 0.00 174.94 174.69 1fa3 n GLY 9 N 2.11 -1.30 0.22 6.27 0.00 -1.26 -4.97 105.19 106.27 1fa3 n GLY 9 Ca -0.14 -0.93 -0.02 0.00 0.00 0.00 0.00 46.02 44.93 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 -0.16 1.61 0.13 -1.98 0.14 132.00 132.21 1fa3 h PRO 10 Ca 0.00 -0.03 0.05 0.00 -0.87 0.00 0.00 66.00 65.15 1fa3 h PRO 10 Cb 0.00 -0.11 -0.05 0.00 0.13 0.00 0.00 31.00 30.97 1fa3 h PRO 10 CO 0.00 0.32 -0.18 0.35 -0.23 0.00 0.00 178.00 178.25 1fa3 h PHE 11 N 0.49 -0.47 -0.48 1.56 3.57 -1.96 0.79 116.94 120.44 1fa3 h PHE 11 Ca 0.26 0.03 -0.06 0.00 3.53 0.00 0.00 57.97 61.73 1fa3 h PHE 11 Cb 0.23 0.23 -0.02 0.00 2.79 0.00 0.00 35.95 39.19 1fa3 h PHE 11 CO -0.12 -0.26 0.05 1.15 -2.23 0.00 0.00 178.31 176.90 1fa3 h THR 12 N -0.22 1.25 -0.15 4.41 2.02 -1.67 -2.12 112.91 116.43 1fa3 h THR 12 Ca 0.11 -0.98 0.05 0.00 0.77 0.00 0.00 66.41 66.36 1fa3 h THR 12 Cb 0.38 0.95 -0.05 0.00 -1.74 0.00 0.00 68.15 67.68 1fa3 h THR 12 CO -0.29 0.34 -0.16 1.56 0.37 0.00 0.00 175.52 177.34 1fa3 h GLN 13 N 0.68 -0.18 -0.42 6.66 4.20 -0.49 0.48 115.11 126.03 1fa3 h GLN 13 Ca 0.14 0.01 0.09 0.00 0.06 0.00 0.00 58.65 58.95 1fa3 h GLN 13 Cb 0.44 0.04 -0.09 0.00 0.30 0.00 0.00 27.48 28.17 1fa3 h GLN 13 CO 0.01 -0.12 -0.16 -0.97 -0.67 0.00 0.00 178.83 176.92 1fa3 h ASN 14 N -0.19 -0.56 -0.16 1.46 -1.24 -0.34 0.56 115.58 115.11 1fa3 h ASN 14 Ca 0.10 0.15 0.02 0.00 0.71 0.00 0.00 56.30 57.28 1fa3 h ASN 14 Cb 0.34 0.33 -0.02 0.00 0.73 0.00 0.00 38.32 39.70 1fa3 h ASN 14 CO -0.27 -0.19 0.04 -0.07 -1.29 0.00 0.00 177.43 175.65 1fa3 h LEU 15 N -0.07 0.03 -1.30 0.34 3.38 -1.05 0.29 115.31 116.93 1fa3 h LEU 15 Ca 0.21 0.02 0.08 0.00 0.09 0.00 0.00 57.88 58.28 1fa3 h LEU 15 Cb 0.39 0.02 -0.05 0.00 0.09 0.00 0.00 40.66 41.11 1fa3 h LEU 15 CO -0.47 0.04 0.52 1.23 0.09 0.00 0.00 178.44 179.85 1fa3 h GLY 16 N 0.11 1.09 0.71 0.83 0.00 0.40 0.28 103.07 106.50 1fa3 h GLY 16 Ca 0.07 -0.33 -0.11 0.00 0.00 0.00 0.00 47.33 46.96 1fa3 h GLY 16 CO -0.09 0.22 -0.39 1.70 0.00 0.00 0.00 176.54 177.99 1fa3 h LYS 17 N 0.81 0.36 -0.49 4.80 3.11 0.77 -0.23 116.57 125.70 1fa3 h LYS 17 Ca 0.36 -0.32 0.09 0.00 -2.81 0.00 0.00 60.65 57.97 1fa3 h LYS 17 Cb 0.33 0.07 -0.08 0.00 -1.00 0.00 0.00 32.23 31.55 1fa3 h LYS 17 CO -0.13 0.97 0.02 0.35 -2.81 0.00 0.00 179.45 177.85 1fa3 h PHE 18 N -0.13 0.01 0.17 1.91 3.57 -0.70 0.45 116.94 122.21 1fa3 h PHE 18 Ca -0.03 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.51 1fa3 h PHE 18 Cb 1.06 0.07 -0.02 0.00 2.79 0.00 0.00 35.95 39.85 1fa3 h PHE 18 CO 0.13 -0.09 -0.20 0.00 -2.23 0.00 0.00 178.31 175.93 1fa3 h ALA 19 N 1.43 -0.37 -0.78 2.41 0.00 -0.60 0.11 119.26 121.45 1fa3 h ALA 19 Ca 0.25 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 1fa3 h ALA 19 Cb 0.37 0.29 -0.04 0.00 0.00 0.00 0.00 17.79 18.41 1fa3 h ALA 19 CO -0.39 -0.74 0.43 0.28 0.00 0.00 0.00 179.25 178.83 1fa3 h VAL 20 N -0.41 1.23 -0.11 0.00 2.07 -0.77 -0.43 116.25 117.83 1fa3 h VAL 20 Ca 0.01 -0.57 -0.01 0.00 0.82 0.00 0.00 66.70 66.95 1fa3 h VAL 20 Cb 0.40 0.18 -0.00 0.00 -1.52 0.00 0.00 31.29 30.34 1fa3 h VAL 20 CO -0.07 0.26 0.04 -0.78 0.02 0.00 0.00 177.57 177.04 1fa3 h ASP 21 N 1.09 0.15 -0.23 0.57 3.58 0.46 0.17 116.42 122.21 1fa3 h ASP 21 Ca 0.28 -0.18 0.04 0.00 0.42 0.00 0.00 57.03 57.59 1fa3 h ASP 21 Cb 0.02 -0.04 -0.04 0.00 1.72 0.00 0.00 39.33 40.99 1fa3 h ASP 21 CO -0.04 0.29 -0.04 -0.08 -2.88 0.00 0.00 179.24 176.48 1fa3 h GLU 22 N 0.00 0.02 -0.57 0.28 4.57 -0.55 0.24 114.58 118.58 1fa3 h GLU 22 Ca 0.04 -0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.22 1fa3 h GLU 22 Cb 0.19 -0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 28.75 1fa3 h GLU 22 CO -0.00 0.01 0.37 1.49 -1.18 0.00 0.00 179.01 179.70 1fa3 h GLU 23 N 0.02 0.75 -0.45 1.92 4.81 -0.79 0.17 114.58 121.01 1fa3 h GLU 23 Ca 0.11 -0.05 -0.02 0.00 -0.13 0.00 0.00 59.36 59.27 1fa3 h GLU 23 Cb 0.16 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.35 1fa3 h GLU 23 CO -0.22 0.51 0.22 -0.91 -0.73 0.00 0.00 179.01 177.88 1fa3 h ASN 24 N 0.77 0.60 -0.28 1.04 2.35 -0.35 0.34 115.58 120.05 1fa3 h ASN 24 Ca 0.21 -0.13 0.02 0.00 -0.55 0.00 0.00 56.30 55.85 1fa3 h ASN 24 Cb -0.07 -0.15 -0.02 0.00 0.05 0.00 0.00 38.32 38.12 1fa3 h ASN 24 CO -0.04 0.56 0.13 0.50 -1.65 0.00 0.00 177.43 176.93 1fa3 h LYS 25 N 0.59 0.27 -0.54 0.81 3.64 0.19 -1.59 116.57 119.94 1fa3 h LYS 25 Ca 0.16 -0.02 -0.11 0.00 -1.27 0.00 0.00 60.65 59.41 1fa3 h LYS 25 Cb 0.12 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 31.86 1fa3 h LYS 25 CO -0.02 0.18 -0.10 0.82 -2.27 0.00 0.00 179.45 178.06 1fa3 h ILE 26 N 0.28 1.27 0.00 2.00 2.04 -0.92 -3.47 117.51 118.70 1fa3 h ILE 26 Ca 0.11 -1.25 0.00 0.00 1.00 0.00 0.00 64.86 64.73 1fa3 h ILE 26 Cb 0.04 0.95 0.00 0.00 -0.74 0.00 0.00 36.82 37.07 1fa3 h ILE 26 CO -0.08 0.44 0.00 0.61 0.00 0.00 0.00 178.15 179.12 1fa3 n GLY 27 N -0.30 0.40 0.30 5.37 0.00 0.12 -4.96 105.19 106.12 1fa3 n GLY 27 Ca 0.02 -1.01 0.04 0.00 0.00 0.00 0.00 46.02 45.06 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 0.00 0.47 -0.32 1.61 5.75 -1.76 0.51 115.11 121.37 1fa3 h GLN 28 Ca 0.00 -0.04 -0.20 0.00 -0.15 0.00 0.00 58.65 58.26 1fa3 h GLN 28 Cb 0.28 -0.10 -0.13 0.00 1.07 0.00 0.00 27.48 28.59 1fa3 h GLN 28 CO 0.00 0.35 -0.31 0.66 -2.65 0.00 0.00 178.83 176.88 1fa3 n TYR 29 N -4.44 1.07 -4.86 3.99 4.02 -1.26 -5.09 117.16 110.58 1fa3 n TYR 29 Ca 0.02 -1.74 0.00 0.00 -0.01 0.00 0.00 57.90 56.18 1fa3 n TYR 29 Cb 0.10 -0.42 0.00 0.00 -0.02 0.00 0.00 39.34 38.99 1fa3 n TYR 29 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1fa3 n GLY 30 N -1.05 0.80 3.76 2.72 0.00 0.17 -4.64 105.19 106.94 1fa3 n GLY 30 Ca 0.31 -0.71 -0.39 0.00 0.00 0.00 0.00 46.02 45.23 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 4.37 -0.05 1.61 0.52 -1.26 -4.48 118.95 119.66 1fa3 s ARG 31 Ca 0.00 0.84 0.03 0.00 -0.52 0.00 0.00 55.73 56.08 1fa3 s ARG 31 Cb 0.00 -3.35 0.00 0.00 0.52 0.00 0.00 34.95 32.13 1fa3 s ARG 31 CO 0.00 0.35 -0.14 -0.51 0.02 0.00 0.00 175.30 175.02 1fa3 s LEU 32 N -0.18 1.80 -0.61 2.53 1.43 -1.26 -5.09 118.68 117.29 1fa3 s LEU 32 Ca 0.33 -0.31 -0.16 0.00 -1.03 0.00 0.00 54.13 52.97 1fa3 s LEU 32 Cb -0.19 -0.85 0.15 0.00 0.03 0.00 0.00 46.19 45.33 1fa3 s LEU 32 CO 0.19 0.09 0.58 -0.89 0.23 0.00 0.00 176.35 176.55 1fa3 s THR 33 N 0.29 5.28 0.16 5.49 2.01 -1.26 -4.94 115.64 122.67 1fa3 s THR 33 Ca -0.08 -1.70 -0.34 0.00 0.31 0.00 0.00 61.69 59.88 1fa3 s THR 33 Cb -0.13 -4.38 -0.15 0.00 0.01 0.00 0.00 72.50 67.85 1fa3 s THR 33 CO 0.03 -0.92 1.29 0.33 -0.69 0.00 0.00 174.62 174.66 1fa3 n PHE 34 N 5.01 1.61 -0.04 4.92 -0.00 -1.26 -0.19 117.46 127.50 1fa3 n PHE 34 Ca -0.07 0.58 -0.04 0.00 -0.00 0.00 0.00 57.45 57.92 1fa3 n PHE 34 Cb 0.42 -2.35 -0.01 0.00 -0.00 0.00 0.00 39.48 37.53 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 2.31 0.94 -3.64 -2.13 4.13 0.49 -4.81 115.26 112.54 1fa3 n ASN 35 Ca 0.15 0.19 -0.02 0.00 1.68 0.00 0.00 54.58 56.59 1fa3 n ASN 35 Cb 0.25 -0.62 -0.01 0.00 -1.54 0.00 0.00 39.78 37.85 1fa3 n ASN 35 CO 0.00 0.00 0.00 -0.54 0.28 0.00 0.00 177.26 177.00 1fa3 s LYS 36 N -1.90 0.65 -0.07 3.52 1.02 -0.90 -5.03 119.74 117.02 1fa3 s LYS 36 Ca -0.13 -0.34 -0.05 0.00 0.02 0.00 0.00 55.97 55.47 1fa3 s LYS 36 Cb 0.02 0.23 -0.04 0.00 -0.52 0.00 0.00 37.83 37.52 1fa3 s LYS 36 CO 0.20 -0.29 0.15 0.54 -0.92 0.00 0.00 175.35 175.03 1fa3 s VAL 37 N -2.73 5.44 0.31 3.17 0.11 -1.26 -0.22 120.40 125.22 1fa3 s VAL 37 Ca 0.12 0.05 0.05 0.00 -2.93 0.00 0.00 61.98 59.27 1fa3 s VAL 37 Cb 0.02 -3.44 -0.03 0.00 -1.53 0.00 0.00 36.38 31.40 1fa3 s VAL 37 CO -0.03 0.50 0.23 0.27 -3.33 0.00 0.00 175.10 172.74 1fa3 s ILE 38 N -1.14 0.07 0.70 7.04 -5.25 -0.38 -4.87 121.20 117.37 1fa3 s ILE 38 Ca 0.20 -2.00 -0.16 0.00 -0.99 0.00 0.00 60.65 57.70 1fa3 s ILE 38 Cb -0.12 -2.49 0.02 0.00 2.95 0.00 0.00 42.46 42.82 1fa3 s ILE 38 CO 0.10 0.00 1.21 0.00 -1.79 0.00 0.00 174.94 174.46 1fa3 s ARG 39 N -3.63 2.33 0.74 0.37 1.70 -1.26 -3.79 118.95 115.41 1fa3 s ARG 39 Ca 0.39 1.77 -0.09 0.00 -0.47 0.00 0.00 55.73 57.33 1fa3 s ARG 39 Cb 0.03 -1.86 0.07 0.00 -0.57 0.00 0.00 34.95 32.62 1fa3 s ARG 39 CO 0.23 -1.69 1.08 -1.25 -1.08 0.00 0.00 175.30 172.59 1fa3 s PRO 40 N -3.80 2.15 -0.33 3.89 0.04 -1.26 -4.64 135.00 131.05 1fa3 s PRO 40 Ca 0.75 -0.08 -0.01 0.00 0.04 0.00 0.00 61.00 61.71 1fa3 s PRO 40 Cb -0.29 -2.08 0.11 0.00 0.04 0.00 0.00 34.50 32.27 1fa3 s PRO 40 CO 0.43 -1.36 0.13 0.00 0.04 0.00 0.00 177.00 176.24 1fa3 s MET 42 N 1.44 4.38 -0.27 0.00 0.00 0.42 -0.50 119.30 124.77 1fa3 s MET 42 Ca 0.11 1.03 -0.02 0.00 0.00 0.00 0.00 55.69 56.80 1fa3 s MET 42 Cb -0.19 -3.51 0.03 0.00 0.00 0.00 0.00 34.83 31.16 1fa3 s MET 42 CO -0.21 -0.15 -0.02 0.21 0.00 0.00 0.00 175.02 174.85 1fa3 s LYS 43 N 1.51 2.77 -0.02 4.11 2.20 0.35 -0.49 119.74 130.17 1fa3 s LYS 43 Ca 0.40 -1.03 0.04 0.00 -0.36 0.00 0.00 55.97 55.02 1fa3 s LYS 43 Cb -0.18 -3.10 -0.03 0.00 -1.51 0.00 0.00 37.83 33.02 1fa3 s LYS 43 CO 0.17 -0.46 -0.15 0.21 -0.36 0.00 0.00 175.35 174.76 1fa3 s LYS 44 N 1.33 2.41 0.33 4.03 2.20 0.02 -1.13 119.74 128.94 1fa3 s LYS 44 Ca -0.01 -0.76 -0.27 0.00 -0.36 0.00 0.00 55.97 54.57 1fa3 s LYS 44 Cb -0.18 -2.34 -0.09 0.00 -1.51 0.00 0.00 37.83 33.71 1fa3 s LYS 44 CO -0.03 0.60 1.11 -0.08 -0.36 0.00 0.00 175.35 176.60 1fa3 s THR 45 N -0.80 3.45 -0.21 3.43 -1.32 -1.26 -0.32 115.64 118.61 1fa3 s THR 45 Ca 0.13 1.32 -0.03 0.00 -1.21 0.00 0.00 61.69 61.90 1fa3 s THR 45 Cb -0.11 -3.79 -0.00 0.00 -1.51 0.00 0.00 72.50 67.09 1fa3 s THR 45 CO 0.02 0.21 -0.08 -0.51 -2.21 0.00 0.00 174.62 172.06 1fa3 s ILE 46 N -1.33 3.09 0.35 5.08 1.10 0.49 -4.79 121.20 125.19 1fa3 s ILE 46 Ca 0.50 -0.59 -0.07 0.00 -0.51 0.00 0.00 60.65 59.98 1fa3 s ILE 46 Cb -0.30 -2.39 0.02 0.00 0.15 0.00 0.00 42.46 39.95 1fa3 s ILE 46 CO 0.38 0.45 0.56 -0.72 -2.11 0.00 0.00 174.94 173.50 1fa3 s TYR 47 N 1.42 0.76 0.00 3.50 1.13 -1.26 -0.79 117.35 122.10 1fa3 s TYR 47 Ca 0.05 -1.12 0.00 0.00 -1.41 0.00 0.00 57.07 54.59 1fa3 s TYR 47 Cb -0.14 0.19 0.00 0.00 -1.10 0.00 0.00 41.96 40.91 1fa3 s TYR 47 CO -0.05 -1.25 0.00 -1.91 -2.51 0.00 0.00 175.55 169.83 1fa3 n GLU 48 N -0.55 0.00 0.00 -3.49 0.00 -1.26 -4.92 120.64 110.42 1fa3 n GLU 48 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.14 1fa3 n GLU 48 Cb 0.61 0.00 0.00 0.00 0.00 0.00 0.00 31.44 32.05 1fa3 n GLU 48 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.13 175.42 1fa3 n ASN 49 N 0.00 0.00 -0.80 4.31 5.15 -1.26 -4.84 115.26 117.82 1fa3 n ASN 49 Ca 0.00 0.00 -0.06 0.00 -0.60 0.00 0.00 54.58 53.92 1fa3 n ASN 49 Cb 0.00 0.09 -0.03 0.00 -0.53 0.00 0.00 39.78 39.31 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 -1.68 0.00 -3.76 1.20 4.07 -1.26 -0.16 120.64 119.05 1fa3 n GLU 50 Ca 0.00 0.00 -0.26 0.00 -0.06 0.00 0.00 57.16 56.84 1fa3 n GLU 50 Cb 0.00 -0.25 0.04 0.00 -0.06 0.00 0.00 31.44 31.18 1fa3 n GLU 50 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1fa3 n GLY 51 N 1.12 -0.45 2.11 8.31 0.00 -1.26 -3.06 105.19 111.96 1fa3 n GLY 51 Ca 0.12 0.18 -0.05 0.00 0.00 0.00 0.00 46.02 46.27 1fa3 n GLY 51 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1fa3 n PHE 52 N -4.62 -0.86 -1.73 1.61 7.35 0.78 -5.02 117.46 114.96 1fa3 n PHE 52 Ca -0.07 0.30 -0.37 0.00 -0.76 0.00 0.00 57.45 56.55 1fa3 n PHE 52 Cb 0.58 -3.06 0.07 0.00 0.35 0.00 0.00 39.48 37.42 1fa3 n PHE 52 CO 0.00 0.00 0.00 0.54 -0.76 0.00 0.00 176.76 176.54 1fa3 n ARG 53 N -2.09 1.19 -2.08 -4.13 5.12 -0.42 -4.98 116.66 109.27 1fa3 n ARG 53 Ca -0.02 0.46 -0.37 0.00 -1.93 0.00 0.00 57.85 55.99 1fa3 n ARG 53 Cb 0.54 -2.54 0.02 0.00 -1.16 0.00 0.00 32.46 29.32 1fa3 n ARG 53 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1fa3 s GLU 54 N -3.31 3.30 0.08 5.56 2.02 -1.26 -4.72 118.70 120.37 1fa3 s GLU 54 Ca 0.82 1.87 -0.31 0.00 0.02 0.00 0.00 54.97 57.36 1fa3 s GLU 54 Cb -0.38 -2.16 -0.07 0.00 0.10 0.00 0.00 34.13 31.62 1fa3 s GLU 54 CO 0.41 -0.95 1.36 0.42 0.02 0.00 0.00 175.26 176.52 1fa3 s ILE 55 N -1.54 3.54 -0.10 -1.63 1.01 -1.26 -4.06 121.20 117.16 1fa3 s ILE 55 Ca 0.71 1.07 0.03 0.00 0.00 0.00 0.00 60.65 62.46 1fa3 s ILE 55 Cb -0.31 -3.69 -0.24 0.00 0.01 0.00 0.00 42.46 38.23 1fa3 s ILE 55 CO 0.36 0.06 0.45 1.17 0.00 0.00 0.00 174.94 176.98 1fa3 n LYS 56 N 4.32 0.70 0.00 2.79 0.00 -0.22 -4.88 118.16 120.86 1fa3 n LYS 56 Ca 0.11 0.26 0.00 0.00 0.00 0.00 0.00 58.31 58.68 1fa3 n LYS 56 Cb 0.43 -1.73 0.00 0.00 0.00 0.00 0.00 35.03 33.74 1fa3 n LYS 56 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1fa3 n GLY 57 N 1.81 1.46 3.23 3.14 0.00 0.03 -0.51 105.19 114.35 1fa3 n GLY 57 Ca -0.26 -0.37 -0.09 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 -1.28 0.07 0.02 1.61 1.51 0.63 -0.38 117.35 119.53 1fa3 s TYR 58 Ca 0.00 -0.46 0.06 0.00 -1.01 0.00 0.00 57.07 55.66 1fa3 s TYR 58 Cb 0.00 0.01 -0.02 0.00 -0.11 0.00 0.00 41.96 41.84 1fa3 s TYR 58 CO 0.00 -0.57 -0.17 -1.21 -1.11 0.00 0.00 175.55 172.48 1fa3 s GLU 59 N -3.78 1.28 -0.27 -0.62 2.02 0.57 -0.79 118.70 117.11 1fa3 s GLU 59 Ca 0.04 -0.74 0.01 0.00 0.02 0.00 0.00 54.97 54.30 1fa3 s GLU 59 Cb 0.04 -1.30 0.08 0.00 0.10 0.00 0.00 34.13 33.05 1fa3 s GLU 59 CO -0.11 0.34 0.01 0.71 0.02 0.00 0.00 175.26 176.23 1fa3 s TYR 60 N -0.62 2.37 -0.27 1.61 1.51 0.69 -0.80 117.35 121.84 1fa3 s TYR 60 Ca 0.06 -1.91 -0.08 0.00 -1.01 0.00 0.00 57.07 54.13 1fa3 s TYR 60 Cb -0.07 -1.82 -0.01 0.00 -0.11 0.00 0.00 41.96 39.94 1fa3 s TYR 60 CO 0.01 -0.82 0.09 -1.14 -1.11 0.00 0.00 175.55 172.58 1fa3 s GLN 61 N 1.40 3.45 -0.06 -0.62 0.74 0.36 -0.96 119.66 123.97 1fa3 s GLN 61 Ca 0.02 -0.62 -0.14 0.00 0.05 0.00 0.00 55.36 54.67 1fa3 s GLN 61 Cb -0.18 -3.40 0.03 0.00 1.10 0.00 0.00 33.01 30.56 1fa3 s GLN 61 CO -0.11 -0.30 0.32 -0.48 -0.55 0.00 0.00 175.29 174.17 1fa3 s LEU 62 N 1.59 0.78 -0.40 3.68 0.05 -0.11 -0.44 118.68 123.84 1fa3 s LEU 62 Ca 0.05 0.31 -0.23 0.00 0.05 0.00 0.00 54.13 54.31 1fa3 s LEU 62 Cb -0.16 1.25 0.01 0.00 -2.05 0.00 0.00 46.19 45.24 1fa3 s LEU 62 CO 0.04 -0.33 0.75 -0.31 -0.55 0.00 0.00 176.35 175.95 1fa3 s TYR 63 N -0.79 3.07 -0.10 3.48 2.02 -1.15 -0.41 117.35 123.46 1fa3 s TYR 63 Ca -0.09 0.36 -0.03 0.00 -0.37 0.00 0.00 57.07 56.94 1fa3 s TYR 63 Cb -0.04 -3.45 -0.03 0.00 -0.40 0.00 0.00 41.96 38.03 1fa3 s TYR 63 CO 0.03 -0.81 0.01 0.54 -1.57 0.00 0.00 175.55 173.75 1fa3 s VAL 64 N 3.10 4.40 -0.24 0.71 0.11 0.23 -1.25 120.40 127.46 1fa3 s VAL 64 Ca 0.29 -0.21 -0.08 0.00 -2.93 0.00 0.00 61.98 59.05 1fa3 s VAL 64 Cb -0.13 -2.87 -0.04 0.00 -1.53 0.00 0.00 36.38 31.81 1fa3 s VAL 64 CO 0.19 0.59 0.10 -0.47 -3.33 0.00 0.00 175.10 172.18 1fa3 s TYR 65 N -0.72 3.18 -0.03 1.54 5.04 0.69 -0.73 117.35 126.32 1fa3 s TYR 65 Ca 0.11 -0.11 -0.01 0.00 -2.44 0.00 0.00 57.07 54.62 1fa3 s TYR 65 Cb -0.12 -2.23 0.03 0.00 0.35 0.00 0.00 41.96 39.99 1fa3 s TYR 65 CO 0.02 -0.14 0.07 0.00 -1.34 0.00 0.00 175.55 174.17 1fa3 s ALA 66 N 1.26 -0.08 -1.67 3.97 0.00 0.04 -0.38 121.76 124.91 1fa3 s ALA 66 Ca 0.06 0.40 -0.16 0.00 0.00 0.00 0.00 51.96 52.25 1fa3 s ALA 66 Cb -0.14 -0.28 0.14 0.00 0.00 0.00 0.00 23.12 22.83 1fa3 s ALA 66 CO 0.05 -0.11 0.73 0.45 0.00 0.00 0.00 175.76 176.88 1fa3 n SER 67 N 3.96 -2.89 -1.34 0.00 2.88 0.74 -0.55 113.62 116.42 1fa3 n SER 67 Ca -0.24 -1.02 -0.17 0.00 -1.33 0.00 0.00 58.87 56.11 1fa3 n SER 67 Cb 0.53 -2.77 -0.07 0.00 -0.75 0.00 0.00 64.21 61.14 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 -2.70 -5.24 -4.43 -3.46 2.03 -1.26 -4.99 116.55 96.50 1fa3 n ASP 68 Ca 0.02 0.43 -0.33 0.00 0.52 0.00 0.00 54.79 55.44 1fa3 n ASP 68 Cb 0.52 -4.28 -0.14 0.00 -0.72 0.00 0.00 41.12 36.50 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 -3.47 2.94 -0.17 -0.67 -0.14 0.29 -5.11 119.74 113.41 1fa3 s LYS 69 Ca 0.00 -0.68 -0.18 0.00 -1.36 0.00 0.00 55.97 53.75 1fa3 s LYS 69 Cb 0.00 -2.51 -0.04 0.00 -1.68 0.00 0.00 37.83 33.60 1fa3 s LYS 69 CO 0.00 0.43 0.47 -1.17 -0.76 0.00 0.00 175.35 174.32 1fa3 s LEU 70 N -0.21 4.20 0.02 3.17 2.96 -1.25 -0.78 118.68 126.78 1fa3 s LEU 70 Ca 0.01 0.68 0.04 0.00 -0.22 0.00 0.00 54.13 54.64 1fa3 s LEU 70 Cb -0.13 -2.65 -0.02 0.00 0.50 0.00 0.00 46.19 43.90 1fa3 s LEU 70 CO 0.03 -0.08 -0.12 -0.36 -1.32 0.00 0.00 176.35 174.50 1fa3 s PHE 71 N 1.14 1.05 -0.45 5.38 0.40 0.09 -0.75 117.98 124.85 1fa3 s PHE 71 Ca 0.23 -0.28 -0.25 0.00 -0.60 0.00 0.00 56.93 56.03 1fa3 s PHE 71 Cb -0.15 -0.64 0.03 0.00 0.51 0.00 0.00 43.02 42.76 1fa3 s PHE 71 CO 0.09 0.00 0.91 0.50 0.70 0.00 0.00 175.22 177.43 1fa3 s ARG 72 N -0.76 3.55 -0.18 0.44 3.52 0.81 -0.60 118.95 125.73 1fa3 s ARG 72 Ca 0.02 0.18 -0.17 0.00 -0.13 0.00 0.00 55.73 55.63 1fa3 s ARG 72 Cb -0.06 -3.92 -0.04 0.00 -1.56 0.00 0.00 34.95 29.37 1fa3 s ARG 72 CO 0.00 -1.19 0.42 0.00 -0.81 0.00 0.00 175.30 173.73 1fa3 s ALA 73 N 3.68 3.54 -0.34 6.12 0.00 0.45 -0.38 121.76 134.84 1fa3 s ALA 73 Ca 0.36 -0.42 -0.08 0.00 0.00 0.00 0.00 51.96 51.83 1fa3 s ALA 73 Cb -0.10 -2.64 0.03 0.00 0.00 0.00 0.00 23.12 20.41 1fa3 s ALA 73 CO 0.25 -0.21 0.12 0.34 0.00 0.00 0.00 175.76 176.26 1fa3 s ASP 74 N 0.90 5.37 0.08 0.00 -1.08 -0.15 -0.94 116.67 120.86 1fa3 s ASP 74 Ca 0.21 -1.00 0.01 0.00 -0.52 0.00 0.00 52.55 51.25 1fa3 s ASP 74 Cb -0.15 -1.91 -0.04 0.00 -1.46 0.00 0.00 42.92 39.36 1fa3 s ASP 74 CO 0.08 -0.31 0.21 -0.63 0.52 0.00 0.00 175.17 175.04 1fa3 s ILE 75 N 1.46 5.29 0.13 4.11 1.09 -0.13 -0.30 121.20 132.85 1fa3 s ILE 75 Ca 0.00 -0.48 0.07 0.00 -1.10 0.00 0.00 60.65 59.15 1fa3 s ILE 75 Cb -0.19 -3.60 -0.04 0.00 -1.06 0.00 0.00 42.46 37.57 1fa3 s ILE 75 CO 0.04 0.10 -0.16 -0.94 -0.10 0.00 0.00 174.94 173.88 1fa3 s SER 76 N -2.61 2.26 -0.04 3.58 1.04 0.69 -0.22 113.70 118.40 1fa3 s SER 76 Ca 0.34 -0.81 0.05 0.00 0.48 0.00 0.00 55.95 56.02 1fa3 s SER 76 Cb -0.13 -0.10 -0.01 0.00 0.10 0.00 0.00 66.02 65.88 1fa3 s SER 76 CO 0.27 -0.09 -0.21 -0.70 0.98 0.00 0.00 173.24 173.50 1fa3 s GLU 77 N -2.61 2.07 -0.27 4.02 2.12 0.03 -0.90 118.70 123.16 1fa3 s GLU 77 Ca 0.11 -0.75 -0.10 0.00 0.36 0.00 0.00 54.97 54.59 1fa3 s GLU 77 Cb -0.06 -1.80 -0.05 0.00 0.26 0.00 0.00 34.13 32.48 1fa3 s GLU 77 CO 0.04 0.33 0.17 0.16 -0.54 0.00 0.00 175.26 175.42 1fa3 s ASP 78 N -0.12 5.90 0.30 -1.70 -4.77 0.03 -0.27 116.67 116.06 1fa3 s ASP 78 Ca -0.02 -0.02 0.05 0.00 -3.30 0.00 0.00 52.55 49.26 1fa3 s ASP 78 Cb -0.12 -2.09 0.49 0.00 -1.09 0.00 0.00 42.92 40.11 1fa3 s ASP 78 CO 0.02 -0.03 1.75 0.22 0.70 0.00 0.00 175.17 177.84 1fa3 h TYR 79 N 8.19 0.41 -0.20 2.11 3.20 -1.10 0.28 116.97 129.85 1fa3 h TYR 79 Ca -0.36 -0.09 0.00 0.00 3.14 0.00 0.00 58.73 61.43 1fa3 h TYR 79 Cb 1.18 -0.10 -0.01 0.00 1.54 0.00 0.00 36.73 39.34 1fa3 h TYR 79 CO 0.73 0.62 0.13 -0.22 -1.64 0.00 0.00 178.16 177.78 1fa3 h LYS 80 N 0.32 0.26 0.00 1.82 3.64 -1.92 -2.60 116.57 118.10 1fa3 h LYS 80 Ca 0.05 -0.02 -0.09 0.00 -1.27 0.00 0.00 60.65 59.32 1fa3 h LYS 80 Cb 0.66 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 32.41 1fa3 h LYS 80 CO 0.05 0.17 -1.26 2.41 -2.27 0.00 0.00 179.45 178.55 1fa3 n THR 81 N -4.95 0.89 -2.68 1.00 -1.04 -1.22 -4.98 114.28 101.30 1fa3 n THR 81 Ca -0.03 -0.62 -0.16 0.00 -2.04 0.00 0.00 64.05 61.19 1fa3 n THR 81 Cb 0.03 -0.52 0.02 0.00 -1.82 0.00 0.00 70.33 68.03 1fa3 n THR 81 CO 0.00 0.00 0.00 -1.14 -0.64 0.00 0.00 175.07 173.29 1fa3 n ARG 82 N -2.77 -2.99 -4.22 -2.82 0.63 0.96 -5.03 116.66 100.41 1fa3 n ARG 82 Ca -0.05 0.70 -0.26 0.00 -0.92 0.00 0.00 57.85 57.32 1fa3 n ARG 82 Cb 0.70 -5.08 -0.08 0.00 0.45 0.00 0.00 32.46 28.45 1fa3 n ARG 82 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 1fa3 s GLY 83 N -2.65 1.70 0.32 5.14 0.00 -1.13 -4.93 107.32 105.78 1fa3 s GLY 83 Ca 0.16 -1.42 0.09 0.00 0.00 0.00 0.00 44.72 43.55 1fa3 s GLY 83 CO 0.20 -1.45 0.01 0.50 0.00 0.00 0.00 173.10 172.37 1fa3 s ARG 84 N -3.10 2.13 -0.04 2.90 0.52 -1.26 -0.79 118.95 119.32 1fa3 s ARG 84 Ca 0.28 -1.66 -0.29 0.00 -0.52 0.00 0.00 55.73 53.53 1fa3 s ARG 84 Cb -0.09 -1.99 0.09 0.00 0.52 0.00 0.00 34.95 33.47 1fa3 s ARG 84 CO 0.19 0.18 0.76 -1.59 0.02 0.00 0.00 175.30 174.86 1fa3 s LYS 85 N -3.71 0.97 0.06 3.54 0.00 -0.08 -4.98 119.74 115.54 1fa3 s LYS 85 Ca 0.34 0.07 -0.31 0.00 0.00 0.00 0.00 55.97 56.08 1fa3 s LYS 85 Cb -0.02 0.45 -0.07 0.00 0.00 0.00 0.00 37.83 38.20 1fa3 s LYS 85 CO 0.20 -0.34 1.41 -1.17 0.00 0.00 0.00 175.35 175.45 1fa3 s LEU 86 N -1.52 4.35 -0.12 2.77 2.96 -1.26 -0.22 118.68 125.63 1fa3 s LEU 86 Ca -0.06 2.24 -0.15 0.00 -0.22 0.00 0.00 54.13 55.94 1fa3 s LEU 86 Cb -0.00 -3.57 -0.13 0.00 0.50 0.00 0.00 46.19 42.98 1fa3 s LEU 86 CO 0.03 -0.69 0.38 -0.07 -1.32 0.00 0.00 176.35 174.67 1fa3 h LEU 87 N 7.60 0.00 -7.43 -0.68 3.38 -0.97 -3.47 115.31 113.73 1fa3 h LEU 87 Ca -0.40 -0.50 0.24 0.00 0.09 0.00 0.00 57.88 57.30 1fa3 h LEU 87 Cb 1.20 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 41.84 1fa3 h LEU 87 CO 0.88 0.79 0.63 -0.13 0.09 0.00 0.00 178.44 180.70 1fa3 s ARG 88 N -1.93 0.83 -0.44 1.13 0.52 -1.11 -5.02 118.95 112.93 1fa3 s ARG 88 Ca -0.11 -0.45 0.02 0.00 -0.52 0.00 0.00 55.73 54.67 1fa3 s ARG 88 Cb -0.01 0.29 0.14 0.00 0.52 0.00 0.00 34.95 35.89 1fa3 s ARG 88 CO 0.36 -0.38 0.26 0.12 0.02 0.00 0.00 175.30 175.68 1fa3 s PHE 89 N -2.91 1.77 0.26 -0.53 5.36 -1.26 -0.98 117.98 119.69 1fa3 s PHE 89 Ca 0.12 -2.33 -0.20 0.00 -0.96 0.00 0.00 56.93 53.57 1fa3 s PHE 89 Cb 0.01 -1.67 -0.09 0.00 -0.34 0.00 0.00 43.02 40.93 1fa3 s PHE 89 CO -0.01 -0.78 0.77 -0.80 -1.46 0.00 0.00 175.22 172.94 1fa3 s ASN 90 N 0.35 7.04 0.00 6.13 -0.87 0.49 -4.87 114.94 123.22 1fa3 s ASN 90 Ca 0.19 1.47 0.00 0.00 -1.57 0.00 0.00 52.86 52.95 1fa3 s ASN 90 Cb -0.20 -2.44 0.00 0.00 -0.02 0.00 0.00 41.25 38.59 1fa3 s ASN 90 CO -0.02 -0.04 0.00 0.61 -2.57 0.00 0.00 177.10 175.07 1fa3 n GLY 91 N 0.45 0.90 3.73 0.66 0.00 -1.26 -0.14 105.19 109.54 1fa3 n GLY 91 Ca -0.00 -1.94 -0.32 0.00 0.00 0.00 0.00 46.02 43.75 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 -1.66 2.06 0.07 1.61 0.04 -1.26 -5.06 135.00 130.80 1fa3 s PRO 92 Ca 0.00 1.49 0.06 0.00 0.04 0.00 0.00 61.00 62.59 1fa3 s PRO 92 Cb 0.00 -1.85 -0.03 0.00 0.04 0.00 0.00 34.50 32.66 1fa3 s PRO 92 CO 0.00 -1.84 -0.17 0.14 0.04 0.00 0.00 177.00 175.17 1fa3 s VAL 93 N -2.44 1.38 0.76 -0.36 -7.23 0.07 -5.01 120.40 107.58 1fa3 s VAL 93 Ca 0.68 -1.32 -0.11 0.00 -1.81 0.00 0.00 61.98 59.41 1fa3 s VAL 93 Cb -0.23 -1.27 0.05 0.00 0.56 0.00 0.00 36.38 35.49 1fa3 s VAL 93 CO 0.50 -0.08 1.08 -2.16 -0.31 0.00 0.00 175.10 174.13 1fa3 s PRO 94 N -1.64 2.37 0.66 4.82 0.04 -1.26 -3.91 135.00 136.09 1fa3 s PRO 94 Ca 0.03 0.77 -0.16 0.00 0.04 0.00 0.00 61.00 61.68 1fa3 s PRO 94 Cb -0.09 -1.94 0.00 0.00 0.04 0.00 0.00 34.50 32.51 1fa3 s PRO 94 CO 0.03 -1.45 1.14 -1.25 0.04 0.00 0.00 177.00 175.51 1fa3 s PRO 95 N -5.11 2.67 0.00 0.56 0.04 -1.26 -5.03 135.00 126.88 1fa3 s PRO 95 Ca 0.60 1.54 0.11 0.00 0.04 0.00 0.00 61.00 63.29 1fa3 s PRO 95 Cb -0.14 -1.92 0.67 0.00 0.04 0.00 0.00 34.50 33.15 1fa3 s PRO 95 CO 0.55 -1.38 1.11 -0.35 0.04 0.00 0.00 177.00 176.97