#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 2.11 -2.84 1.61 4.71 -1.26 -4.39 120.64 120.57 1fa3 n GLU 2 Ca 0.00 -2.19 -0.02 0.00 -0.01 0.00 0.00 57.16 54.94 1fa3 n GLU 2 Cb 0.00 -3.09 0.01 0.00 -1.01 0.00 0.00 31.44 27.35 1fa3 n GLU 2 CO 0.00 0.00 0.00 -0.46 0.09 0.00 0.00 177.13 176.76 1fa3 s TRP 3 N 4.22 -1.33 0.06 -0.32 -0.00 -1.22 -3.48 118.94 116.86 1fa3 s TRP 3 Ca 0.53 -0.27 -0.10 0.00 -0.00 0.00 0.00 56.10 56.26 1fa3 s TRP 3 Cb 0.14 0.26 0.00 0.00 -0.00 0.00 0.00 33.47 33.87 1fa3 s TRP 3 CO 0.03 -1.01 0.20 -2.00 -0.00 0.00 0.00 176.95 174.17 1fa3 s GLU 4 N 1.18 0.76 0.07 5.86 2.12 -1.23 -4.98 118.70 122.48 1fa3 s GLU 4 Ca 0.25 -0.74 -0.30 0.00 0.36 0.00 0.00 54.97 54.54 1fa3 s GLU 4 Cb 0.02 0.31 -0.05 0.00 0.26 0.00 0.00 34.13 34.67 1fa3 s GLU 4 CO -0.07 -0.23 1.12 0.42 -0.54 0.00 0.00 175.26 175.96 1fa3 s ILE 5 N -3.04 4.22 0.27 -3.70 1.09 -1.26 -1.79 121.20 116.99 1fa3 s ILE 5 Ca -0.01 1.66 -0.06 0.00 -1.10 0.00 0.00 60.65 61.14 1fa3 s ILE 5 Cb 0.01 -4.06 -0.06 0.00 -1.06 0.00 0.00 42.46 37.29 1fa3 s ILE 5 CO -0.06 0.17 0.54 0.27 -0.10 0.00 0.00 174.94 175.76 1fa3 s ILE 6 N 0.75 5.01 -0.04 2.92 -4.36 0.62 -4.95 121.20 121.15 1fa3 s ILE 6 Ca 0.55 0.14 -0.30 0.00 -0.26 0.00 0.00 60.65 60.78 1fa3 s ILE 6 Cb -0.27 -3.70 -0.05 0.00 1.25 0.00 0.00 42.46 39.68 1fa3 s ILE 6 CO 0.30 -0.25 1.49 -1.81 0.24 0.00 0.00 174.94 174.91 1fa3 s ASP 7 N -2.96 6.78 0.51 4.36 1.11 -1.26 -4.87 116.67 120.33 1fa3 s ASP 7 Ca 0.45 2.13 -0.22 0.00 0.18 0.00 0.00 52.55 55.08 1fa3 s ASP 7 Cb -0.11 -2.55 -0.06 0.00 1.07 0.00 0.00 42.92 41.27 1fa3 s ASP 7 CO 0.28 -0.81 1.28 0.27 1.18 0.00 0.00 175.17 177.37 1fa3 s ILE 8 N 3.14 2.50 -5.00 0.77 -4.36 -1.26 -4.60 121.20 112.39 1fa3 s ILE 8 Ca 0.67 0.38 0.00 0.00 -0.26 0.00 0.00 60.65 61.44 1fa3 s ILE 8 Cb -0.31 -3.19 0.00 0.00 1.25 0.00 0.00 42.46 40.20 1fa3 s ILE 8 CO 0.26 -0.00 0.00 0.61 0.24 0.00 0.00 174.94 176.05 1fa3 n GLY 9 N 0.61 -1.72 0.19 6.27 0.00 -1.26 -4.98 105.19 104.30 1fa3 n GLY 9 Ca 0.09 -1.46 -0.04 0.00 0.00 0.00 0.00 46.02 44.62 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 1.56 0.27 0.02 1.61 0.13 -1.98 0.61 132.00 134.21 1fa3 h PRO 10 Ca 0.00 -0.02 0.03 0.00 -0.87 0.00 0.00 66.00 65.14 1fa3 h PRO 10 Cb 0.00 -0.06 -0.04 0.00 0.13 0.00 0.00 31.00 31.03 1fa3 h PRO 10 CO 0.00 0.18 -0.26 0.35 -0.23 0.00 0.00 178.00 178.04 1fa3 h PHE 11 N 0.28 -0.70 -0.54 1.56 3.57 -1.96 0.14 116.94 119.30 1fa3 h PHE 11 Ca 0.22 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.66 1fa3 h PHE 11 Cb 0.26 0.31 -0.02 0.00 2.79 0.00 0.00 35.95 39.28 1fa3 h PHE 11 CO -0.19 -0.35 0.03 1.15 -2.23 0.00 0.00 178.31 176.72 1fa3 h THR 12 N -0.41 1.26 0.05 4.41 2.02 -1.63 -1.20 112.91 117.41 1fa3 h THR 12 Ca 0.06 -1.07 0.03 0.00 0.77 0.00 0.00 66.41 66.20 1fa3 h THR 12 Cb 0.48 0.88 -0.04 0.00 -1.74 0.00 0.00 68.15 67.74 1fa3 h THR 12 CO -0.22 0.38 -0.28 1.56 0.37 0.00 0.00 175.52 177.33 1fa3 h GLN 13 N 0.82 -0.44 -0.53 6.66 4.20 -0.78 0.16 115.11 125.20 1fa3 h GLN 13 Ca 0.16 0.03 0.11 0.00 0.06 0.00 0.00 58.65 59.00 1fa3 h GLN 13 Cb 0.50 0.10 -0.10 0.00 0.30 0.00 0.00 27.48 28.28 1fa3 h GLN 13 CO 0.02 -0.29 -0.08 -0.97 -0.67 0.00 0.00 178.83 176.84 1fa3 h ASN 14 N -0.45 -0.39 -0.05 1.46 -0.73 0.11 0.56 115.58 116.09 1fa3 h ASN 14 Ca 0.05 0.15 -0.00 0.00 1.87 0.00 0.00 56.30 58.37 1fa3 h ASN 14 Cb 0.52 0.29 -0.00 0.00 0.27 0.00 0.00 38.32 39.40 1fa3 h ASN 14 CO -0.21 -0.14 0.03 -0.07 -0.37 0.00 0.00 177.43 176.66 1fa3 h LEU 15 N 0.04 0.07 -2.17 0.34 3.38 -1.03 0.10 115.31 116.04 1fa3 h LEU 15 Ca 0.26 -0.09 0.03 0.00 0.09 0.00 0.00 57.88 58.17 1fa3 h LEU 15 Cb 0.41 -0.02 -0.00 0.00 0.09 0.00 0.00 40.66 41.14 1fa3 h LEU 15 CO -0.51 0.14 0.08 1.23 0.09 0.00 0.00 178.44 179.47 1fa3 h GLY 16 N -0.01 0.00 0.02 0.83 0.00 0.36 -0.23 103.07 104.04 1fa3 h GLY 16 Ca 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.35 1fa3 h GLY 16 CO -0.00 0.00 -0.00 1.70 0.00 0.00 0.00 176.54 178.24 1fa3 h LYS 17 N 0.00 -0.01 -0.84 4.80 3.11 0.64 -2.92 116.57 121.36 1fa3 h LYS 17 Ca 0.05 0.00 0.21 0.00 -2.81 0.00 0.00 60.65 58.10 1fa3 h LYS 17 Cb 0.21 0.00 -0.13 0.00 -1.00 0.00 0.00 32.23 31.31 1fa3 h LYS 17 CO -0.00 0.70 0.19 0.35 -2.81 0.00 0.00 179.45 177.89 1fa3 h PHE 18 N -0.99 0.28 0.14 1.91 3.57 -0.54 0.39 116.94 121.69 1fa3 h PHE 18 Ca -0.00 0.05 0.02 0.00 3.53 0.00 0.00 57.97 61.57 1fa3 h PHE 18 Cb 0.71 0.01 -0.04 0.00 2.79 0.00 0.00 35.95 39.42 1fa3 h PHE 18 CO 0.20 -0.19 -0.32 0.00 -2.23 0.00 0.00 178.31 175.76 1fa3 h ALA 19 N 1.74 -0.56 -0.86 2.41 0.00 -1.06 0.12 119.26 121.06 1fa3 h ALA 19 Ca 0.51 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.33 1fa3 h ALA 19 Cb 0.98 0.52 -0.04 0.00 0.00 0.00 0.00 17.79 19.26 1fa3 h ALA 19 CO -0.63 -0.87 0.42 0.28 0.00 0.00 0.00 179.25 178.44 1fa3 h VAL 20 N -0.56 1.26 -0.10 0.00 2.07 -1.00 -0.46 116.25 117.46 1fa3 h VAL 20 Ca 0.03 -0.73 -0.00 0.00 0.82 0.00 0.00 66.70 66.82 1fa3 h VAL 20 Cb 0.58 0.16 -0.00 0.00 -1.52 0.00 0.00 31.29 30.50 1fa3 h VAL 20 CO -0.18 0.31 0.05 -0.78 0.02 0.00 0.00 177.57 177.00 1fa3 h ASP 21 N 1.22 0.13 -0.05 0.57 3.58 0.20 0.21 116.42 122.28 1fa3 h ASP 21 Ca 0.29 -0.08 0.00 0.00 0.42 0.00 0.00 57.03 57.66 1fa3 h ASP 21 Cb 0.11 -0.03 -0.00 0.00 1.72 0.00 0.00 39.33 41.13 1fa3 h ASP 21 CO -0.04 0.17 0.03 -0.08 -2.88 0.00 0.00 179.24 176.44 1fa3 h GLU 22 N 0.07 0.06 -0.48 0.28 4.81 -0.60 0.28 114.58 118.99 1fa3 h GLU 22 Ca 0.04 -0.00 0.07 0.00 -0.13 0.00 0.00 59.36 59.33 1fa3 h GLU 22 Cb 0.07 -0.01 -0.06 0.00 0.63 0.00 0.00 28.75 29.38 1fa3 h GLU 22 CO -0.01 0.04 0.15 1.49 -0.73 0.00 0.00 179.01 179.95 1fa3 h GLU 23 N 0.06 0.30 -0.61 1.92 4.81 -0.81 -1.18 114.58 119.07 1fa3 h GLU 23 Ca 0.02 -0.02 -0.09 0.00 -0.13 0.00 0.00 59.36 59.14 1fa3 h GLU 23 Cb -0.00 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.29 1fa3 h GLU 23 CO -0.01 0.20 0.04 -0.91 -0.73 0.00 0.00 179.01 177.60 1fa3 h ASN 24 N 0.31 1.02 -0.54 1.04 2.35 -0.30 0.28 115.58 119.74 1fa3 h ASN 24 Ca 0.23 -0.29 0.03 0.00 -0.55 0.00 0.00 56.30 55.73 1fa3 h ASN 24 Cb 0.26 -0.27 -0.04 0.00 0.05 0.00 0.00 38.32 38.32 1fa3 h ASN 24 CO -0.26 1.05 0.31 0.50 -1.65 0.00 0.00 177.43 177.38 1fa3 h LYS 25 N 0.95 0.58 -0.31 0.81 1.63 0.36 -1.58 116.57 119.00 1fa3 h LYS 25 Ca 0.18 -0.03 -0.11 0.00 -0.85 0.00 0.00 60.65 59.83 1fa3 h LYS 25 Cb 0.50 -0.13 -0.01 0.00 -0.60 0.00 0.00 32.23 32.00 1fa3 h LYS 25 CO 0.02 0.38 -0.23 0.82 -3.45 0.00 0.00 179.45 177.00 1fa3 h ILE 26 N 0.60 1.29 0.00 2.00 2.04 -1.10 -3.48 117.51 118.87 1fa3 h ILE 26 Ca 0.23 -1.37 0.00 0.00 1.00 0.00 0.00 64.86 64.71 1fa3 h ILE 26 Cb 0.07 1.49 0.00 0.00 -0.74 0.00 0.00 36.82 37.64 1fa3 h ILE 26 CO -0.12 0.44 0.00 0.61 0.00 0.00 0.00 178.15 179.08 1fa3 n GLY 27 N 0.06 0.82 0.37 5.37 0.00 0.99 -4.99 105.19 107.80 1fa3 n GLY 27 Ca -0.03 -0.28 0.01 0.00 0.00 0.00 0.00 46.02 45.72 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 0.53 1.17 -0.65 1.61 4.20 -1.80 0.23 115.11 120.40 1fa3 h GLN 28 Ca 0.00 -0.07 -0.42 0.00 0.06 0.00 0.00 58.65 58.22 1fa3 h GLN 28 Cb 0.00 -0.26 -0.25 0.00 0.30 0.00 0.00 27.48 27.26 1fa3 h GLN 28 CO 0.00 0.78 -0.00 0.66 -0.67 0.00 0.00 178.83 179.59 1fa3 n TYR 29 N -4.44 2.17 -0.20 2.96 4.02 -1.26 -5.07 117.16 115.33 1fa3 n TYR 29 Ca 0.13 -2.11 0.00 0.00 -0.01 0.00 0.00 57.90 55.91 1fa3 n TYR 29 Cb 0.10 -0.71 0.00 0.00 -0.02 0.00 0.00 39.34 38.71 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 -0.98 3.25 2.93 2.72 0.00 0.07 -4.14 105.19 109.04 1fa3 n GLY 30 Ca 0.45 -0.17 -0.29 0.00 0.00 0.00 0.00 46.02 46.01 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 2.25 0.26 1.61 3.52 -1.26 -4.44 118.95 120.89 1fa3 s ARG 31 Ca 0.00 -3.02 -0.30 0.00 -0.13 0.00 0.00 55.73 52.28 1fa3 s ARG 31 Cb 0.00 -3.38 -0.09 0.00 -1.56 0.00 0.00 34.95 29.92 1fa3 s ARG 31 CO 0.00 -1.21 1.03 -0.51 -0.81 0.00 0.00 175.30 173.80 1fa3 s LEU 32 N -0.93 4.60 -0.72 -0.88 1.43 -1.26 -5.00 118.68 115.91 1fa3 s LEU 32 Ca 0.21 2.11 -0.16 0.00 -1.03 0.00 0.00 54.13 55.26 1fa3 s LEU 32 Cb -0.14 -3.62 0.16 0.00 0.03 0.00 0.00 46.19 42.62 1fa3 s LEU 32 CO -0.09 -0.01 0.74 -0.89 0.23 0.00 0.00 176.35 176.34 1fa3 s THR 33 N -1.13 5.22 0.19 5.49 2.01 -1.26 -4.97 115.64 121.19 1fa3 s THR 33 Ca 0.43 -1.80 -0.32 0.00 0.31 0.00 0.00 61.69 60.31 1fa3 s THR 33 Cb -0.29 -4.49 -0.16 0.00 0.01 0.00 0.00 72.50 67.58 1fa3 s THR 33 CO 0.37 -1.08 1.12 0.33 -0.69 0.00 0.00 174.62 174.67 1fa3 n PHE 34 N 5.15 1.24 -0.02 4.92 -0.00 -1.26 -0.08 117.46 127.40 1fa3 n PHE 34 Ca 0.04 0.69 -0.04 0.00 -0.00 0.00 0.00 57.45 58.14 1fa3 n PHE 34 Cb 0.45 -2.26 -0.01 0.00 -0.00 0.00 0.00 39.48 37.65 1fa3 n PHE 34 CO 0.00 0.00 0.00 -1.71 -0.00 0.00 0.00 176.76 175.05 1fa3 n ASN 35 N 1.90 1.19 -3.43 -2.13 2.85 0.55 -4.79 115.26 111.41 1fa3 n ASN 35 Ca 0.14 0.19 -0.02 0.00 -0.11 0.00 0.00 54.58 54.77 1fa3 n ASN 35 Cb 0.25 -0.49 0.02 0.00 1.24 0.00 0.00 39.78 40.80 1fa3 n ASN 35 CO 0.00 0.00 0.00 -1.59 -2.11 0.00 0.00 177.26 173.56 1fa3 s LYS 36 N -2.13 1.20 -0.00 1.20 0.00 -0.85 -5.03 119.74 114.12 1fa3 s LYS 36 Ca -0.12 -0.77 0.05 0.00 0.00 0.00 0.00 55.97 55.13 1fa3 s LYS 36 Cb 0.02 0.34 -0.03 0.00 0.00 0.00 0.00 37.83 38.16 1fa3 s LYS 36 CO 0.18 -0.56 -0.15 0.54 0.00 0.00 0.00 175.35 175.36 1fa3 s VAL 37 N -2.22 3.04 0.24 1.79 0.11 -1.26 -0.08 120.40 122.01 1fa3 s VAL 37 Ca 0.22 -0.93 0.01 0.00 -2.93 0.00 0.00 61.98 58.35 1fa3 s VAL 37 Cb -0.02 -2.25 -0.04 0.00 -1.53 0.00 0.00 36.38 32.54 1fa3 s VAL 37 CO 0.04 0.45 0.14 0.27 -3.33 0.00 0.00 175.10 172.68 1fa3 s ILE 38 N -0.86 0.13 0.56 7.04 -5.25 -0.34 -4.89 121.20 117.58 1fa3 s ILE 38 Ca 0.14 -2.00 -0.18 0.00 -0.99 0.00 0.00 60.65 57.61 1fa3 s ILE 38 Cb -0.11 -2.52 -0.05 0.00 2.95 0.00 0.00 42.46 42.73 1fa3 s ILE 38 CO 0.04 0.00 1.10 0.00 -1.79 0.00 0.00 174.94 174.29 1fa3 s ARG 39 N -4.02 3.36 0.80 0.37 3.03 -1.26 -3.30 118.95 117.93 1fa3 s ARG 39 Ca 0.39 1.47 -0.11 0.00 2.03 0.00 0.00 55.73 59.51 1fa3 s ARG 39 Cb 0.06 -2.02 0.07 0.00 -1.03 0.00 0.00 34.95 32.04 1fa3 s ARG 39 CO 0.15 -0.82 1.09 -1.25 -1.13 0.00 0.00 175.30 173.34 1fa3 s PRO 40 N -3.50 2.00 -0.33 3.89 0.04 -1.26 -4.80 135.00 131.04 1fa3 s PRO 40 Ca 0.70 1.12 -0.06 0.00 0.04 0.00 0.00 61.00 62.79 1fa3 s PRO 40 Cb -0.21 -1.87 0.23 0.00 0.04 0.00 0.00 34.50 32.69 1fa3 s PRO 40 CO 0.29 -1.81 1.15 0.00 0.04 0.00 0.00 177.00 176.67 1fa3 s MET 42 N 0.76 2.38 -0.12 0.00 0.00 0.31 -0.27 119.30 122.36 1fa3 s MET 42 Ca 0.24 -0.80 -0.05 0.00 0.00 0.00 0.00 55.69 55.08 1fa3 s MET 42 Cb 0.15 -1.98 -0.04 0.00 0.00 0.00 0.00 34.83 32.96 1fa3 s MET 42 CO -0.10 0.30 0.07 -1.59 0.00 0.00 0.00 175.02 173.69 1fa3 s LYS 43 N 0.01 3.33 0.03 4.11 -2.85 -0.74 -1.50 119.74 122.12 1fa3 s LYS 43 Ca -0.07 -0.28 0.03 0.00 -1.00 0.00 0.00 55.97 54.65 1fa3 s LYS 43 Cb -0.14 -3.03 -0.02 0.00 -2.06 0.00 0.00 37.83 32.59 1fa3 s LYS 43 CO 0.04 0.67 -0.08 0.21 0.10 0.00 0.00 175.35 176.29 1fa3 s LYS 44 N -0.75 0.59 0.26 1.78 2.20 0.12 -3.42 119.74 120.51 1fa3 s LYS 44 Ca 0.12 -0.56 -0.30 0.00 -0.36 0.00 0.00 55.97 54.88 1fa3 s LYS 44 Cb -0.12 -0.48 -0.09 0.00 -1.51 0.00 0.00 37.83 35.63 1fa3 s LYS 44 CO 0.03 0.11 1.10 0.99 -0.36 0.00 0.00 175.35 177.22 1fa3 s THR 45 N -0.83 3.55 -0.16 3.43 2.01 -1.23 -0.17 115.64 122.25 1fa3 s THR 45 Ca -0.03 1.51 -0.01 0.00 0.31 0.00 0.00 61.69 63.46 1fa3 s THR 45 Cb -0.07 -3.96 -0.01 0.00 0.01 0.00 0.00 72.50 68.47 1fa3 s THR 45 CO 0.00 0.34 -0.10 -0.63 -0.69 0.00 0.00 174.62 173.54 1fa3 s ILE 46 N -0.95 3.12 0.02 1.82 1.09 0.38 -4.82 121.20 121.86 1fa3 s ILE 46 Ca 0.46 -0.62 0.00 0.00 -1.10 0.00 0.00 60.65 59.39 1fa3 s ILE 46 Cb -0.32 -2.35 -0.02 0.00 -1.06 0.00 0.00 42.46 38.71 1fa3 s ILE 46 CO 0.40 0.49 -0.03 -0.72 -0.10 0.00 0.00 174.94 174.98 1fa3 s TYR 47 N 0.78 0.31 -0.03 3.97 -0.85 -1.26 -1.05 117.35 119.23 1fa3 s TYR 47 Ca -0.04 -0.57 -0.30 0.00 -0.52 0.00 0.00 57.07 55.64 1fa3 s TYR 47 Cb -0.15 -0.22 0.12 0.00 0.38 0.00 0.00 41.96 42.08 1fa3 s TYR 47 CO 0.01 -0.19 1.31 -2.00 -1.52 0.00 0.00 175.55 173.16 1fa3 s GLU 48 N -1.65 0.34 0.19 -3.49 2.12 0.45 -4.75 118.70 111.92 1fa3 s GLU 48 Ca -0.14 -0.20 0.00 0.00 0.36 0.00 0.00 54.97 54.99 1fa3 s GLU 48 Cb -0.09 0.11 0.00 0.00 0.26 0.00 0.00 34.13 34.41 1fa3 s GLU 48 CO -0.02 -0.16 0.00 -1.71 -0.54 0.00 0.00 175.26 172.84 1fa3 n ASN 49 N -0.69 -1.12 -2.68 -1.70 2.85 0.58 -1.88 115.26 110.63 1fa3 n ASN 49 Ca -0.05 0.35 -0.04 0.00 -0.11 0.00 0.00 54.58 54.74 1fa3 n ASN 49 Cb 0.62 1.23 0.04 0.00 1.24 0.00 0.00 39.78 42.90 1fa3 n ASN 49 CO 0.00 0.00 0.00 1.21 -2.11 0.00 0.00 177.26 176.36 1fa3 n GLU 50 N -2.98 0.15 0.00 1.20 4.07 -1.26 -4.93 120.64 116.90 1fa3 n GLU 50 Ca 0.00 -0.86 0.00 0.00 -0.06 0.00 0.00 57.16 56.24 1fa3 n GLU 50 Cb 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 31.44 31.29 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 2.31 1.12 3.48 8.31 0.00 -1.26 -4.87 105.19 114.28 1fa3 n GLY 51 Ca 0.09 -0.02 -0.30 0.00 0.00 0.00 0.00 46.02 45.79 1fa3 n GLY 51 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1fa3 n PHE 52 N 0.00 -0.75 -4.18 1.61 3.72 -1.26 -5.05 117.46 111.55 1fa3 n PHE 52 Ca 0.00 0.10 -0.22 0.00 -0.05 0.00 0.00 57.45 57.27 1fa3 n PHE 52 Cb 0.00 -1.77 -0.06 0.00 -0.94 0.00 0.00 39.48 36.72 1fa3 n PHE 52 CO 0.00 0.00 0.00 -0.98 -0.05 0.00 0.00 176.76 175.73 1fa3 s ARG 53 N -4.19 2.61 -0.29 -1.08 1.70 -1.26 -0.31 118.95 116.13 1fa3 s ARG 53 Ca 0.64 -1.25 -0.24 0.00 -0.47 0.00 0.00 55.73 54.41 1fa3 s ARG 53 Cb -0.22 -2.36 0.17 0.00 -0.57 0.00 0.00 34.95 31.96 1fa3 s ARG 53 CO 0.64 0.36 1.27 -2.00 -1.08 0.00 0.00 175.30 174.49 1fa3 s GLU 54 N -3.78 0.23 0.11 3.89 -6.30 -0.79 -4.50 118.70 107.57 1fa3 s GLU 54 Ca 0.33 0.28 -0.31 0.00 -2.50 0.00 0.00 54.97 52.77 1fa3 s GLU 54 Cb -0.07 0.11 -0.10 0.00 0.00 0.00 0.00 34.13 34.07 1fa3 s GLU 54 CO 0.23 -0.03 1.75 0.42 0.02 0.00 0.00 175.26 177.65 1fa3 s ILE 55 N 0.19 2.72 0.00 -3.70 1.01 -1.26 -0.41 121.20 119.74 1fa3 s ILE 55 Ca 0.05 0.23 0.00 0.00 0.00 0.00 0.00 60.65 60.93 1fa3 s ILE 55 Cb -0.05 -3.15 0.00 0.00 0.01 0.00 0.00 42.46 39.27 1fa3 s ILE 55 CO -0.12 0.00 0.00 0.29 0.00 0.00 0.00 174.94 175.11 1fa3 n LYS 56 N 5.53 2.04 -0.02 2.79 5.02 -0.76 -4.91 118.16 127.86 1fa3 n LYS 56 Ca 0.17 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.46 1fa3 n LYS 56 Cb 0.39 -0.94 0.00 0.00 -0.02 0.00 0.00 35.03 34.46 1fa3 n LYS 56 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1fa3 n GLY 57 N 2.93 1.58 3.22 0.72 0.00 -0.21 -0.61 105.19 112.82 1fa3 n GLY 57 Ca 0.00 -0.66 -0.13 0.00 0.00 0.00 0.00 46.02 45.24 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 -2.41 1.12 0.03 1.61 2.02 0.25 -0.47 117.35 119.49 1fa3 s TYR 58 Ca 0.00 -1.03 0.07 0.00 -0.37 0.00 0.00 57.07 55.74 1fa3 s TYR 58 Cb 0.00 -0.64 -0.02 0.00 -0.40 0.00 0.00 41.96 40.90 1fa3 s TYR 58 CO 0.00 -0.24 -0.21 -1.21 -1.57 0.00 0.00 175.55 172.32 1fa3 s GLU 59 N -3.92 1.46 -0.22 -0.62 2.02 0.76 -0.94 118.70 117.23 1fa3 s GLU 59 Ca 0.22 -0.88 0.01 0.00 0.02 0.00 0.00 54.97 54.34 1fa3 s GLU 59 Cb 0.06 -1.53 0.05 0.00 0.10 0.00 0.00 34.13 32.82 1fa3 s GLU 59 CO 0.02 0.40 -0.08 0.71 0.02 0.00 0.00 175.26 176.33 1fa3 s TYR 60 N -0.71 2.55 -0.35 1.61 2.02 0.45 -0.70 117.35 122.23 1fa3 s TYR 60 Ca 0.07 -1.79 -0.09 0.00 -0.37 0.00 0.00 57.07 54.90 1fa3 s TYR 60 Cb -0.09 -1.66 0.03 0.00 -0.40 0.00 0.00 41.96 39.84 1fa3 s TYR 60 CO 0.01 -0.78 0.16 -1.14 -1.57 0.00 0.00 175.55 172.23 1fa3 s GLN 61 N 1.34 2.79 -0.01 -0.62 -0.44 -0.56 -0.98 119.66 121.19 1fa3 s GLN 61 Ca -0.04 -1.08 -0.01 0.00 -2.50 0.00 0.00 55.36 51.72 1fa3 s GLN 61 Cb -0.18 -3.60 -0.00 0.00 -1.64 0.00 0.00 33.01 27.59 1fa3 s GLN 61 CO -0.07 -0.65 0.03 -0.48 0.50 0.00 0.00 175.29 174.61 1fa3 s LEU 62 N 1.50 1.92 -0.62 3.68 2.34 0.11 -0.53 118.68 127.07 1fa3 s LEU 62 Ca 0.01 -0.02 -0.23 0.00 0.06 0.00 0.00 54.13 53.95 1fa3 s LEU 62 Cb -0.19 0.12 0.06 0.00 -0.56 0.00 0.00 46.19 45.62 1fa3 s LEU 62 CO 0.05 -0.06 0.94 -0.31 -1.06 0.00 0.00 176.35 175.91 1fa3 s TYR 63 N -0.23 2.73 -0.18 3.48 1.51 0.08 -0.31 117.35 124.42 1fa3 s TYR 63 Ca -0.03 -0.39 -0.18 0.00 -1.01 0.00 0.00 57.07 55.46 1fa3 s TYR 63 Cb -0.02 -4.19 -0.03 0.00 -0.11 0.00 0.00 41.96 37.61 1fa3 s TYR 63 CO -0.00 -1.53 0.50 0.08 -1.11 0.00 0.00 175.55 173.49 1fa3 s VAL 64 N 3.96 5.13 -0.29 0.71 1.01 0.86 -1.20 120.40 130.57 1fa3 s VAL 64 Ca 0.24 0.94 -0.24 0.00 0.00 0.00 0.00 61.98 62.92 1fa3 s VAL 64 Cb -0.16 -3.83 0.00 0.00 0.00 0.00 0.00 36.38 32.39 1fa3 s VAL 64 CO 0.13 0.22 0.82 -0.31 0.00 0.00 0.00 175.10 175.95 1fa3 s TYR 65 N 1.37 3.22 -0.06 5.22 2.02 0.88 -0.72 117.35 129.28 1fa3 s TYR 65 Ca 0.24 0.91 0.01 0.00 -0.37 0.00 0.00 57.07 57.87 1fa3 s TYR 65 Cb -0.15 -3.21 0.02 0.00 -0.40 0.00 0.00 41.96 38.22 1fa3 s TYR 65 CO 0.10 -0.54 -0.07 0.00 -1.57 0.00 0.00 175.55 173.47 1fa3 s ALA 66 N 2.98 0.93 -1.56 3.71 0.00 0.14 -0.33 121.76 127.63 1fa3 s ALA 66 Ca 0.34 -0.22 -0.15 0.00 0.00 0.00 0.00 51.96 51.93 1fa3 s ALA 66 Cb -0.14 -0.54 0.10 0.00 0.00 0.00 0.00 23.12 22.54 1fa3 s ALA 66 CO 0.11 -0.05 0.88 0.45 0.00 0.00 0.00 175.76 177.15 1fa3 n SER 67 N 4.15 -4.37 -1.73 0.00 2.88 0.89 -0.59 113.62 114.85 1fa3 n SER 67 Ca -0.22 -0.79 -0.16 0.00 -1.33 0.00 0.00 58.87 56.38 1fa3 n SER 67 Cb 0.51 -3.52 -0.05 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 -2.72 -4.38 -4.50 -3.46 2.03 -1.26 -4.98 116.55 97.29 1fa3 n ASP 68 Ca 0.05 0.31 -0.33 0.00 0.52 0.00 0.00 54.79 55.34 1fa3 n ASP 68 Cb 0.52 -3.89 -0.12 0.00 -0.72 0.00 0.00 41.12 36.90 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 -3.83 3.01 -0.23 -0.67 3.01 0.25 -5.11 119.74 116.17 1fa3 s LYS 69 Ca 0.00 -0.60 -0.10 0.00 -1.01 0.00 0.00 55.97 54.25 1fa3 s LYS 69 Cb 0.00 -2.62 -0.05 0.00 -1.01 0.00 0.00 37.83 34.15 1fa3 s LYS 69 CO 0.00 0.48 0.15 -1.17 0.51 0.00 0.00 175.35 175.32 1fa3 s LEU 70 N -0.32 4.13 0.01 3.17 2.96 -1.26 -0.68 118.68 126.69 1fa3 s LEU 70 Ca 0.04 0.14 0.04 0.00 -0.22 0.00 0.00 54.13 54.12 1fa3 s LEU 70 Cb -0.13 -2.10 -0.01 0.00 0.50 0.00 0.00 46.19 44.45 1fa3 s LEU 70 CO 0.02 0.10 -0.11 -0.36 -1.32 0.00 0.00 176.35 174.68 1fa3 s PHE 71 N 0.86 1.01 -0.55 5.38 0.40 0.10 -0.48 117.98 124.72 1fa3 s PHE 71 Ca 0.08 -0.26 -0.27 0.00 -0.60 0.00 0.00 56.93 55.88 1fa3 s PHE 71 Cb -0.13 -0.63 0.03 0.00 0.51 0.00 0.00 43.02 42.81 1fa3 s PHE 71 CO 0.03 -0.00 1.07 0.50 0.70 0.00 0.00 175.22 177.52 1fa3 s ARG 72 N -0.66 3.48 -0.18 0.44 3.52 0.11 -0.10 118.95 125.56 1fa3 s ARG 72 Ca 0.02 0.10 -0.21 0.00 -0.13 0.00 0.00 55.73 55.52 1fa3 s ARG 72 Cb -0.06 -4.01 -0.03 0.00 -1.56 0.00 0.00 34.95 29.30 1fa3 s ARG 72 CO 0.00 -1.53 0.61 0.00 -0.81 0.00 0.00 175.30 173.57 1fa3 s ALA 73 N 4.43 3.52 -0.34 6.12 0.00 0.57 -0.43 121.76 135.63 1fa3 s ALA 73 Ca 0.39 -0.24 -0.05 0.00 0.00 0.00 0.00 51.96 52.05 1fa3 s ALA 73 Cb -0.09 -2.93 0.05 0.00 0.00 0.00 0.00 23.12 20.15 1fa3 s ALA 73 CO 0.24 -0.46 0.10 0.34 0.00 0.00 0.00 175.76 175.99 1fa3 s ASP 74 N 1.11 5.25 0.12 0.00 2.15 0.27 -0.72 116.67 124.86 1fa3 s ASP 74 Ca 0.29 -1.26 0.04 0.00 0.43 0.00 0.00 52.55 52.05 1fa3 s ASP 74 Cb -0.16 -1.84 -0.04 0.00 -0.30 0.00 0.00 42.92 40.58 1fa3 s ASP 74 CO 0.11 -0.34 0.13 -0.63 -0.17 0.00 0.00 175.17 174.27 1fa3 s ILE 75 N 1.36 4.65 0.13 4.11 1.09 -0.16 -0.36 121.20 132.02 1fa3 s ILE 75 Ca -0.01 -0.87 0.08 0.00 -1.10 0.00 0.00 60.65 58.74 1fa3 s ILE 75 Cb -0.20 -3.32 -0.04 0.00 -1.06 0.00 0.00 42.46 37.84 1fa3 s ILE 75 CO 0.01 -0.00 -0.19 -0.55 -0.10 0.00 0.00 174.94 174.11 1fa3 s SER 76 N -2.80 2.54 -0.08 3.58 0.15 0.51 -0.41 113.70 117.19 1fa3 s SER 76 Ca 0.31 -0.77 0.04 0.00 0.70 0.00 0.00 55.95 56.23 1fa3 s SER 76 Cb -0.11 -0.14 -0.00 0.00 -1.71 0.00 0.00 66.02 64.06 1fa3 s SER 76 CO 0.24 0.00 -0.22 -0.70 1.20 0.00 0.00 173.24 173.75 1fa3 s GLU 77 N -2.35 2.65 -0.20 5.44 -6.30 -0.12 -0.68 118.70 117.15 1fa3 s GLU 77 Ca 0.10 -0.81 -0.18 0.00 -2.50 0.00 0.00 54.97 51.59 1fa3 s GLU 77 Cb -0.08 -2.09 -0.03 0.00 0.00 0.00 0.00 34.13 31.93 1fa3 s GLU 77 CO 0.05 0.22 0.50 0.16 0.02 0.00 0.00 175.26 176.21 1fa3 s ASP 78 N 0.22 6.54 0.39 -1.70 -4.77 -0.17 -0.59 116.67 116.61 1fa3 s ASP 78 Ca -0.13 0.65 0.14 0.00 -3.30 0.00 0.00 52.55 49.91 1fa3 s ASP 78 Cb -0.16 -2.28 0.81 0.00 -1.09 0.00 0.00 42.92 40.20 1fa3 s ASP 78 CO 0.06 -0.18 1.86 0.22 0.70 0.00 0.00 175.17 177.84 1fa3 h TYR 79 N 7.49 0.00 0.76 2.11 3.20 -1.19 0.30 116.97 129.64 1fa3 h TYR 79 Ca -0.34 0.00 -0.03 0.00 3.14 0.00 0.00 58.73 61.50 1fa3 h TYR 79 Cb 1.15 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.43 1fa3 h TYR 79 CO 0.70 0.33 -0.42 0.87 -1.64 0.00 0.00 178.16 178.00 1fa3 h LYS 80 N 0.00 -1.05 0.00 1.82 1.79 -1.94 -3.28 116.57 113.90 1fa3 h LYS 80 Ca -0.00 0.07 0.00 0.00 -2.18 0.00 0.00 60.65 58.54 1fa3 h LYS 80 Cb 0.60 0.24 0.00 0.00 -1.58 0.00 0.00 32.23 31.49 1fa3 h LYS 80 CO 0.04 -0.70 -1.20 2.41 -1.08 0.00 0.00 179.45 178.93 1fa3 n THR 81 N -5.57 0.11 -3.83 -0.16 -1.04 -1.19 -4.98 114.28 97.62 1fa3 n THR 81 Ca -0.14 -0.24 -0.28 0.00 -2.04 0.00 0.00 64.05 61.34 1fa3 n THR 81 Cb 0.45 0.32 0.04 0.00 -1.82 0.00 0.00 70.33 69.32 1fa3 n THR 81 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1fa3 n ARG 82 N -1.93 -5.85 -4.35 -2.82 1.74 0.11 -5.01 116.66 98.54 1fa3 n ARG 82 Ca 0.01 0.64 -0.24 0.00 -0.77 0.00 0.00 57.85 57.49 1fa3 n ARG 82 Cb 0.44 -5.51 -0.09 0.00 -1.02 0.00 0.00 32.46 26.28 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 -3.49 1.74 0.35 -0.13 0.00 -1.23 -4.92 107.32 99.65 1fa3 s GLY 83 Ca 0.54 -1.67 0.08 0.00 0.00 0.00 0.00 44.72 43.67 1fa3 s GLY 83 CO 0.81 -1.73 0.06 0.50 0.00 0.00 0.00 173.10 172.74 1fa3 s ARG 84 N -3.34 2.15 -0.07 2.90 3.00 -1.26 -0.99 118.95 121.33 1fa3 s ARG 84 Ca 0.29 -1.74 -0.27 0.00 0.00 0.00 0.00 55.73 54.00 1fa3 s ARG 84 Cb -0.07 -1.97 0.06 0.00 0.00 0.00 0.00 34.95 32.98 1fa3 s ARG 84 CO 0.17 0.08 0.61 -1.59 0.00 0.00 0.00 175.30 174.57 1fa3 s LYS 85 N -3.77 0.95 0.06 3.54 0.00 0.15 -4.98 119.74 115.69 1fa3 s LYS 85 Ca 0.36 0.26 -0.31 0.00 0.00 0.00 0.00 55.97 56.29 1fa3 s LYS 85 Cb 0.01 0.45 -0.07 0.00 0.00 0.00 0.00 37.83 38.22 1fa3 s LYS 85 CO 0.20 -0.27 1.41 -1.17 0.00 0.00 0.00 175.35 175.52 1fa3 s LEU 86 N -1.02 4.35 -0.18 2.77 2.96 -1.26 -0.37 118.68 125.93 1fa3 s LEU 86 Ca -0.10 2.24 -0.22 0.00 -0.22 0.00 0.00 54.13 55.83 1fa3 s LEU 86 Cb -0.01 -3.57 -0.19 0.00 0.50 0.00 0.00 46.19 42.92 1fa3 s LEU 86 CO 0.08 -0.70 0.33 -0.07 -1.32 0.00 0.00 176.35 174.68 1fa3 h LEU 87 N 7.65 0.00 -7.71 -0.68 3.38 -1.02 -3.47 115.31 113.47 1fa3 h LEU 87 Ca -0.40 -0.58 0.07 0.00 0.09 0.00 0.00 57.88 57.05 1fa3 h LEU 87 Cb 1.20 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.87 1fa3 h LEU 87 CO 0.89 1.23 0.28 0.00 0.09 0.00 0.00 178.44 180.92 1fa3 s ARG 88 N -2.27 1.56 -0.44 1.13 3.03 -0.82 -5.02 118.95 116.11 1fa3 s ARG 88 Ca -0.23 -0.81 0.02 0.00 2.03 0.00 0.00 55.73 56.75 1fa3 s ARG 88 Cb 0.03 0.57 0.15 0.00 -1.03 0.00 0.00 34.95 34.66 1fa3 s ARG 88 CO 0.56 -0.71 0.29 0.12 -1.13 0.00 0.00 175.30 174.43 1fa3 s PHE 89 N -3.76 1.65 0.23 5.89 5.36 -1.26 -0.56 117.98 125.53 1fa3 s PHE 89 Ca 0.09 -2.33 -0.16 0.00 -0.96 0.00 0.00 56.93 53.58 1fa3 s PHE 89 Cb -0.04 -1.50 -0.08 0.00 -0.34 0.00 0.00 43.02 41.06 1fa3 s PHE 89 CO 0.02 -0.78 0.65 -0.80 -1.46 0.00 0.00 175.22 172.85 1fa3 s ASN 90 N 0.21 6.87 0.00 6.13 -0.87 0.42 -4.88 114.94 122.83 1fa3 s ASN 90 Ca 0.23 1.22 0.00 0.00 -1.57 0.00 0.00 52.86 52.74 1fa3 s ASN 90 Cb -0.14 -2.35 0.00 0.00 -0.02 0.00 0.00 41.25 38.75 1fa3 s ASN 90 CO -0.07 -0.02 0.00 0.61 -2.57 0.00 0.00 177.10 175.05 1fa3 n GLY 91 N 0.37 0.30 3.76 0.66 0.00 -1.26 0.06 105.19 109.07 1fa3 n GLY 91 Ca -0.01 -1.63 -0.38 0.00 0.00 0.00 0.00 46.02 44.00 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 -2.00 3.31 -0.05 1.61 0.04 -1.26 -5.05 135.00 131.60 1fa3 s PRO 92 Ca 0.00 2.04 0.00 0.00 0.04 0.00 0.00 61.00 63.08 1fa3 s PRO 92 Cb 0.00 -2.26 0.02 0.00 0.04 0.00 0.00 34.50 32.30 1fa3 s PRO 92 CO 0.00 -0.99 -0.02 0.14 0.04 0.00 0.00 177.00 176.17 1fa3 s VAL 93 N -1.41 0.40 0.79 -0.36 -7.23 0.37 -5.00 120.40 107.97 1fa3 s VAL 93 Ca 0.70 0.00 -0.11 0.00 -1.81 0.00 0.00 61.98 60.76 1fa3 s VAL 93 Cb -0.35 -0.49 0.06 0.00 0.56 0.00 0.00 36.38 36.16 1fa3 s VAL 93 CO 0.42 0.22 1.09 -2.16 -0.31 0.00 0.00 175.10 174.35 1fa3 s PRO 94 N 1.29 2.15 -0.09 4.82 0.04 -1.26 -4.44 135.00 137.51 1fa3 s PRO 94 Ca -0.05 0.87 -0.29 0.00 0.04 0.00 0.00 61.00 61.57 1fa3 s PRO 94 Cb -0.13 -1.91 -0.05 0.00 0.04 0.00 0.00 34.50 32.45 1fa3 s PRO 94 CO -0.02 -1.64 1.64 -1.25 0.04 0.00 0.00 177.00 175.78 1fa3 s PRO 95 N -5.02 4.10 0.00 0.56 0.04 -1.26 -5.10 135.00 128.32 1fa3 s PRO 95 Ca 0.61 2.08 0.19 0.00 0.04 0.00 0.00 61.00 63.92 1fa3 s PRO 95 Cb -0.16 -3.99 1.16 0.00 0.04 0.00 0.00 34.50 31.55 1fa3 s PRO 95 CO 0.55 -0.94 1.55 -0.35 0.04 0.00 0.00 177.00 177.85