#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 -0.62 -1.64 1.61 2.13 -1.26 -4.33 120.64 116.53 1fa3 n GLU 2 Ca 0.00 0.41 -0.39 0.00 0.66 0.00 0.00 57.16 57.84 1fa3 n GLU 2 Cb 0.00 -0.76 -0.03 0.00 0.27 0.00 0.00 31.44 30.92 1fa3 n GLU 2 CO 0.00 0.00 0.00 -1.58 -0.41 0.00 0.00 177.13 175.14 1fa3 s TRP 3 N -0.50 1.20 0.05 4.31 0.23 -1.25 -4.01 118.94 118.98 1fa3 s TRP 3 Ca 0.00 1.07 -0.18 0.00 -2.03 0.00 0.00 56.10 54.96 1fa3 s TRP 3 Cb 0.00 -3.78 0.04 0.00 0.03 0.00 0.00 33.47 29.75 1fa3 s TRP 3 CO 0.00 -3.12 0.41 -2.00 0.96 0.00 0.00 176.95 173.19 1fa3 s GLU 4 N 7.28 0.93 0.22 4.98 2.56 -0.80 -4.99 118.70 128.87 1fa3 s GLU 4 Ca 0.95 -0.39 -0.30 0.00 0.00 0.00 0.00 54.97 55.23 1fa3 s GLU 4 Cb -0.23 0.41 -0.08 0.00 2.00 0.00 0.00 34.13 36.23 1fa3 s GLU 4 CO 0.30 -0.32 0.98 0.42 -0.56 0.00 0.00 175.26 176.08 1fa3 s ILE 5 N -2.58 4.04 0.16 -3.70 1.09 -1.26 -0.67 121.20 118.28 1fa3 s ILE 5 Ca -0.05 1.95 0.05 0.00 -1.10 0.00 0.00 60.65 61.51 1fa3 s ILE 5 Cb -0.01 -4.24 -0.04 0.00 -1.06 0.00 0.00 42.46 37.11 1fa3 s ILE 5 CO -0.03 0.42 0.11 0.27 -0.10 0.00 0.00 174.94 175.61 1fa3 s ILE 6 N -0.86 4.37 0.47 2.92 -4.36 0.37 -4.91 121.20 119.20 1fa3 s ILE 6 Ca 0.43 -1.10 -0.23 0.00 -0.26 0.00 0.00 60.65 59.49 1fa3 s ILE 6 Cb -0.27 -3.21 -0.07 0.00 1.25 0.00 0.00 42.46 40.16 1fa3 s ILE 6 CO 0.33 -0.08 1.24 -1.81 0.24 0.00 0.00 174.94 174.86 1fa3 s ASP 7 N -3.00 6.00 -0.19 4.36 1.11 -1.26 -4.71 116.67 118.99 1fa3 s ASP 7 Ca 0.30 2.50 -0.26 0.00 0.18 0.00 0.00 52.55 55.27 1fa3 s ASP 7 Cb -0.10 -2.62 -0.01 0.00 1.07 0.00 0.00 42.92 41.26 1fa3 s ASP 7 CO 0.22 -1.05 0.89 0.27 1.18 0.00 0.00 175.17 176.68 1fa3 s ILE 8 N -1.41 4.83 0.00 0.77 -4.36 -1.26 -4.62 121.20 115.14 1fa3 s ILE 8 Ca 0.64 1.73 0.00 0.00 -0.26 0.00 0.00 60.65 62.76 1fa3 s ILE 8 Cb -0.34 -4.18 0.00 0.00 1.25 0.00 0.00 42.46 39.19 1fa3 s ILE 8 CO 0.41 -0.03 0.00 0.61 0.24 0.00 0.00 174.94 176.17 1fa3 n GLY 9 N 3.46 0.91 0.32 6.27 0.00 -1.26 -5.00 105.19 109.90 1fa3 n GLY 9 Ca 0.06 -0.74 0.02 0.00 0.00 0.00 0.00 46.02 45.37 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 0.90 -0.12 1.61 0.13 -1.98 0.13 132.00 132.66 1fa3 h PRO 10 Ca 0.00 -0.05 0.01 0.00 -0.87 0.00 0.00 66.00 65.09 1fa3 h PRO 10 Cb 0.00 -0.20 -0.01 0.00 0.13 0.00 0.00 31.00 30.91 1fa3 h PRO 10 CO 0.00 0.59 0.03 0.35 -0.23 0.00 0.00 178.00 178.75 1fa3 h PHE 11 N 0.93 0.06 -0.20 1.56 3.04 -1.96 0.16 116.94 120.52 1fa3 h PHE 11 Ca 0.39 0.01 -0.01 0.00 3.98 0.00 0.00 57.97 62.34 1fa3 h PHE 11 Cb 0.25 -0.01 -0.01 0.00 2.56 0.00 0.00 35.95 38.74 1fa3 h PHE 11 CO -0.04 0.03 0.08 1.15 -2.02 0.00 0.00 178.31 177.51 1fa3 h THR 12 N 0.09 1.16 -0.33 4.41 2.02 -1.55 0.06 112.91 118.78 1fa3 h THR 12 Ca 0.05 -0.48 0.06 0.00 0.77 0.00 0.00 66.41 66.81 1fa3 h THR 12 Cb 0.04 1.11 -0.05 0.00 -1.74 0.00 0.00 68.15 67.50 1fa3 h THR 12 CO -0.06 0.16 -0.02 1.56 0.37 0.00 0.00 175.52 177.52 1fa3 h GLN 13 N 0.17 0.07 -0.32 6.66 4.20 -0.65 0.40 115.11 125.64 1fa3 h GLN 13 Ca 0.07 -0.00 0.05 0.00 0.06 0.00 0.00 58.65 58.82 1fa3 h GLN 13 Cb 0.17 -0.02 -0.04 0.00 0.30 0.00 0.00 27.48 27.89 1fa3 h GLN 13 CO -0.01 0.05 0.05 -0.97 -0.67 0.00 0.00 178.83 177.28 1fa3 h ASN 14 N 0.07 -0.02 -0.47 1.46 -1.24 -0.32 0.15 115.58 115.21 1fa3 h ASN 14 Ca 0.16 0.06 0.06 0.00 0.71 0.00 0.00 56.30 57.28 1fa3 h ASN 14 Cb 0.22 0.08 -0.05 0.00 0.73 0.00 0.00 38.32 39.31 1fa3 h ASN 14 CO -0.28 0.02 0.19 -0.07 -1.29 0.00 0.00 177.43 176.00 1fa3 h LEU 15 N 0.15 0.23 0.46 0.34 3.38 -0.50 0.19 115.31 119.56 1fa3 h LEU 15 Ca 0.15 0.05 -0.01 0.00 0.09 0.00 0.00 57.88 58.15 1fa3 h LEU 15 Cb 0.17 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 1fa3 h LEU 15 CO -0.21 0.16 -0.33 1.23 0.09 0.00 0.00 178.44 179.39 1fa3 h GLY 16 N 0.38 -0.83 0.17 0.83 0.00 0.01 0.12 103.07 103.75 1fa3 h GLY 16 Ca 0.22 0.37 0.08 0.00 0.00 0.00 0.00 47.33 48.00 1fa3 h GLY 16 CO -0.20 -0.30 -0.12 1.70 0.00 0.00 0.00 176.54 177.61 1fa3 h LYS 17 N -0.77 -0.03 -0.22 4.80 3.11 -0.54 0.33 116.57 123.25 1fa3 h LYS 17 Ca -0.05 0.00 0.05 0.00 -2.81 0.00 0.00 60.65 57.84 1fa3 h LYS 17 Cb 0.65 0.01 -0.05 0.00 -1.00 0.00 0.00 32.23 31.84 1fa3 h LYS 17 CO 0.02 -0.02 -0.08 0.35 -2.81 0.00 0.00 179.45 176.91 1fa3 h PHE 18 N -0.04 -0.17 -0.15 1.91 3.57 -0.42 0.50 116.94 122.13 1fa3 h PHE 18 Ca 0.19 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.75 1fa3 h PHE 18 Cb 0.32 0.11 -0.03 0.00 2.79 0.00 0.00 35.95 39.14 1fa3 h PHE 18 CO -0.37 -0.13 -0.06 0.00 -2.23 0.00 0.00 178.31 175.52 1fa3 h ALA 19 N 1.17 0.07 -0.75 2.41 0.00 0.09 0.12 119.26 122.37 1fa3 h ALA 19 Ca 0.11 0.06 -0.06 0.00 0.00 0.00 0.00 54.91 55.03 1fa3 h ALA 19 Cb 0.20 0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 1fa3 h ALA 19 CO -0.25 -0.50 0.25 0.28 0.00 0.00 0.00 179.25 179.02 1fa3 h VAL 20 N -0.04 1.26 -0.02 0.00 2.07 -0.59 -0.20 116.25 118.73 1fa3 h VAL 20 Ca 0.08 -0.90 -0.00 0.00 0.82 0.00 0.00 66.70 66.71 1fa3 h VAL 20 Cb 0.16 0.42 -0.00 0.00 -1.52 0.00 0.00 31.29 30.35 1fa3 h VAL 20 CO -0.18 0.36 0.01 -0.78 0.02 0.00 0.00 177.57 176.99 1fa3 h ASP 21 N 1.12 0.02 0.14 0.57 3.58 0.68 0.30 116.42 122.83 1fa3 h ASP 21 Ca 0.24 -0.15 0.01 0.00 0.42 0.00 0.00 57.03 57.56 1fa3 h ASP 21 Cb 0.29 -0.01 -0.03 0.00 1.72 0.00 0.00 39.33 41.31 1fa3 h ASP 21 CO -0.01 0.16 -0.22 -0.08 -2.88 0.00 0.00 179.24 176.21 1fa3 h GLU 22 N -0.12 -0.42 -0.91 0.28 4.57 -0.71 0.27 114.58 117.55 1fa3 h GLU 22 Ca 0.01 0.03 0.04 0.00 -1.18 0.00 0.00 59.36 58.25 1fa3 h GLU 22 Cb 0.15 0.09 -0.06 0.00 -0.16 0.00 0.00 28.75 28.78 1fa3 h GLU 22 CO -0.00 -0.28 0.59 1.49 -1.18 0.00 0.00 179.01 179.63 1fa3 h GLU 23 N -0.43 1.10 -0.33 1.92 4.81 -0.76 0.05 114.58 120.94 1fa3 h GLU 23 Ca 0.02 -0.07 -0.17 0.00 -0.13 0.00 0.00 59.36 59.01 1fa3 h GLU 23 Cb 0.44 -0.25 -0.00 0.00 0.63 0.00 0.00 28.75 29.57 1fa3 h GLU 23 CO -0.10 0.72 -0.46 -0.91 -0.73 0.00 0.00 179.01 177.53 1fa3 h ASN 24 N 1.13 0.95 -0.39 1.04 4.21 -0.19 0.43 115.58 122.75 1fa3 h ASN 24 Ca 0.37 -0.47 0.00 0.00 1.21 0.00 0.00 56.30 57.41 1fa3 h ASN 24 Cb 0.04 -0.27 -0.02 0.00 -1.12 0.00 0.00 38.32 36.95 1fa3 h ASN 24 CO -0.13 1.26 0.25 0.50 -1.29 0.00 0.00 177.43 178.01 1fa3 h LYS 25 N 0.69 0.53 -0.68 0.81 3.64 0.34 -1.45 116.57 120.45 1fa3 h LYS 25 Ca 0.04 -0.04 -0.07 0.00 -1.27 0.00 0.00 60.65 59.31 1fa3 h LYS 25 Cb 1.06 -0.11 -0.03 0.00 -0.41 0.00 0.00 32.23 32.73 1fa3 h LYS 25 CO 0.11 0.37 0.16 0.82 -2.27 0.00 0.00 179.45 178.64 1fa3 h ILE 26 N 0.52 1.26 0.00 2.00 2.04 -0.95 -3.47 117.51 118.91 1fa3 h ILE 26 Ca 0.14 -0.97 0.00 0.00 1.00 0.00 0.00 64.86 65.03 1fa3 h ILE 26 Cb -0.02 0.58 0.00 0.00 -0.74 0.00 0.00 36.82 36.64 1fa3 h ILE 26 CO -0.03 0.37 0.00 0.61 0.00 0.00 0.00 178.15 179.10 1fa3 n GLY 27 N -0.65 0.54 0.31 5.37 0.00 0.14 -4.97 105.19 105.93 1fa3 n GLY 27 Ca 0.05 -0.81 0.01 0.00 0.00 0.00 0.00 46.02 45.26 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 0.02 0.72 -0.76 1.61 4.15 -1.56 0.08 115.11 119.38 1fa3 h GLN 28 Ca 0.00 -0.08 -0.56 0.00 0.77 0.00 0.00 58.65 58.78 1fa3 h GLN 28 Cb 0.00 -0.14 -0.42 0.00 0.21 0.00 0.00 27.48 27.13 1fa3 h GLN 28 CO 0.00 0.56 -0.72 0.66 -1.93 0.00 0.00 178.83 177.39 1fa3 n TYR 29 N -4.38 2.77 -4.38 3.99 4.02 -1.26 -5.10 117.16 112.82 1fa3 n TYR 29 Ca 0.04 -2.26 0.00 0.00 -0.01 0.00 0.00 57.90 55.67 1fa3 n TYR 29 Cb 0.12 -0.40 0.00 0.00 -0.02 0.00 0.00 39.34 39.04 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 -0.72 2.56 3.29 2.72 0.00 0.01 -4.05 105.19 109.00 1fa3 n GLY 30 Ca 0.45 -0.38 -0.45 0.00 0.00 0.00 0.00 46.02 45.64 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 3.23 0.23 1.61 0.52 -1.26 -4.26 118.95 119.01 1fa3 s ARG 31 Ca 0.00 -2.20 -0.29 0.00 -0.52 0.00 0.00 55.73 52.72 1fa3 s ARG 31 Cb 0.00 -4.28 -0.09 0.00 0.52 0.00 0.00 34.95 31.11 1fa3 s ARG 31 CO 0.00 -1.28 0.91 -0.51 0.02 0.00 0.00 175.30 174.44 1fa3 s LEU 32 N 0.64 4.64 -0.88 2.53 1.43 -1.26 -5.01 118.68 120.77 1fa3 s LEU 32 Ca 0.13 1.90 -0.17 0.00 -1.03 0.00 0.00 54.13 54.96 1fa3 s LEU 32 Cb -0.18 -3.55 0.17 0.00 0.03 0.00 0.00 46.19 42.65 1fa3 s LEU 32 CO -0.04 0.17 0.97 -0.89 0.23 0.00 0.00 176.35 176.79 1fa3 s THR 33 N -1.17 5.11 0.17 5.49 2.01 -1.26 -4.92 115.64 121.06 1fa3 s THR 33 Ca 0.40 -1.95 -0.33 0.00 0.31 0.00 0.00 61.69 60.12 1fa3 s THR 33 Cb -0.25 -4.65 -0.15 0.00 0.01 0.00 0.00 72.50 67.46 1fa3 s THR 33 CO 0.31 -1.30 1.35 0.33 -0.69 0.00 0.00 174.62 174.62 1fa3 n PHE 34 N 5.45 1.77 -0.02 4.92 7.35 -1.26 -0.17 117.46 135.49 1fa3 n PHE 34 Ca 0.19 0.52 -0.03 0.00 -0.76 0.00 0.00 57.45 57.38 1fa3 n PHE 34 Cb 0.48 -2.39 -0.01 0.00 0.35 0.00 0.00 39.48 37.91 1fa3 n PHE 34 CO 0.00 0.00 0.00 0.09 -0.76 0.00 0.00 176.76 176.09 1fa3 n ASN 35 N 2.43 0.69 -0.86 -2.13 3.02 0.33 -4.85 115.26 113.90 1fa3 n ASN 35 Ca 0.15 0.11 0.00 0.00 -0.03 0.00 0.00 54.58 54.82 1fa3 n ASN 35 Cb 0.26 -0.50 0.00 0.00 -0.61 0.00 0.00 39.78 38.93 1fa3 n ASN 35 CO 0.00 0.00 0.00 2.29 -2.62 0.00 0.00 177.26 176.93 1fa3 n LYS 36 N -3.19 0.00 -4.42 3.52 2.85 -0.83 -5.03 118.16 111.06 1fa3 n LYS 36 Ca -0.04 0.00 -0.21 0.00 -1.05 0.00 0.00 58.31 57.00 1fa3 n LYS 36 Cb 0.16 0.00 -0.13 0.00 -0.65 0.00 0.00 35.03 34.41 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 -2.75 1.23 0.31 0.58 1.01 -1.26 -0.35 120.40 119.17 1fa3 s VAL 37 Ca 0.00 -1.03 0.03 0.00 0.00 0.00 0.00 61.98 60.98 1fa3 s VAL 37 Cb 0.00 -1.10 -0.04 0.00 0.00 0.00 0.00 36.38 35.24 1fa3 s VAL 37 CO 0.00 0.05 0.13 0.27 0.00 0.00 0.00 175.10 175.55 1fa3 s ILE 38 N -0.83 0.53 0.69 2.22 -4.36 0.01 -4.93 121.20 114.53 1fa3 s ILE 38 Ca 0.03 -2.00 -0.16 0.00 -0.26 0.00 0.00 60.65 58.26 1fa3 s ILE 38 Cb -0.08 -2.55 0.01 0.00 1.25 0.00 0.00 42.46 41.09 1fa3 s ILE 38 CO 0.01 0.00 1.22 0.00 0.24 0.00 0.00 174.94 176.41 1fa3 s ARG 39 N -3.86 2.40 0.56 0.37 3.03 -1.26 -3.25 118.95 116.94 1fa3 s ARG 39 Ca 0.34 1.81 -0.18 0.00 2.03 0.00 0.00 55.73 59.74 1fa3 s ARG 39 Cb 0.06 -1.86 -0.05 0.00 -1.03 0.00 0.00 34.95 32.07 1fa3 s ARG 39 CO 0.16 -1.65 1.09 -1.25 -1.13 0.00 0.00 175.30 172.52 1fa3 s PRO 40 N -3.71 3.37 -0.36 3.89 0.04 -1.26 -4.75 135.00 132.23 1fa3 s PRO 40 Ca 0.76 1.42 0.00 0.00 0.04 0.00 0.00 61.00 63.23 1fa3 s PRO 40 Cb -0.31 -2.03 0.14 0.00 0.04 0.00 0.00 34.50 32.35 1fa3 s PRO 40 CO 0.42 -0.80 0.21 0.00 0.04 0.00 0.00 177.00 176.87 1fa3 s MET 42 N 1.04 2.82 0.11 0.00 1.75 0.39 -0.48 119.30 124.94 1fa3 s MET 42 Ca 0.18 -0.58 0.09 0.00 -1.25 0.00 0.00 55.69 54.12 1fa3 s MET 42 Cb -0.23 -2.58 -0.04 0.00 2.84 0.00 0.00 34.83 34.82 1fa3 s MET 42 CO -0.00 0.59 -0.18 0.21 -0.65 0.00 0.00 175.02 174.99 1fa3 s LYS 43 N -0.61 1.80 0.00 4.11 2.20 0.15 -0.60 119.74 126.78 1fa3 s LYS 43 Ca 0.09 -1.17 -0.14 0.00 -0.36 0.00 0.00 55.97 54.39 1fa3 s LYS 43 Cb -0.12 -2.12 0.02 0.00 -1.51 0.00 0.00 37.83 34.11 1fa3 s LYS 43 CO 0.02 0.48 0.30 0.21 -0.36 0.00 0.00 175.35 176.00 1fa3 s LYS 44 N -2.11 0.70 -0.09 4.03 2.36 -0.77 -1.91 119.74 121.94 1fa3 s LYS 44 Ca 0.18 -0.28 -0.24 0.00 -2.55 0.00 0.00 55.97 53.07 1fa3 s LYS 44 Cb -0.11 0.31 -0.03 0.00 -1.05 0.00 0.00 37.83 36.95 1fa3 s LYS 44 CO 0.10 -0.20 0.76 0.99 1.55 0.00 0.00 175.35 178.55 1fa3 s THR 45 N -1.66 4.98 -0.14 3.43 2.01 -1.26 -0.45 115.64 122.55 1fa3 s THR 45 Ca -0.11 1.55 -0.09 0.00 0.31 0.00 0.00 61.69 63.35 1fa3 s THR 45 Cb -0.04 -4.09 -0.04 0.00 0.01 0.00 0.00 72.50 68.33 1fa3 s THR 45 CO 0.02 0.17 0.16 -0.63 -0.69 0.00 0.00 174.62 173.66 1fa3 s ILE 46 N 1.24 5.44 0.33 1.82 1.09 0.57 -4.92 121.20 126.78 1fa3 s ILE 46 Ca 0.39 0.26 0.09 0.00 -1.10 0.00 0.00 60.65 60.29 1fa3 s ILE 46 Cb -0.18 -3.45 -0.06 0.00 -1.06 0.00 0.00 42.46 37.71 1fa3 s ILE 46 CO 0.17 0.55 -0.04 -0.31 -0.10 0.00 0.00 174.94 175.21 1fa3 s TYR 47 N -0.51 2.48 0.00 3.97 1.51 -1.26 -0.47 117.35 123.07 1fa3 s TYR 47 Ca 0.13 -0.44 0.00 0.00 -1.01 0.00 0.00 57.07 55.75 1fa3 s TYR 47 Cb -0.12 -1.40 0.00 0.00 -0.11 0.00 0.00 41.96 40.33 1fa3 s TYR 47 CO 0.03 0.54 0.00 -1.91 -1.11 0.00 0.00 175.55 173.10 1fa3 n GLU 48 N -0.87 3.67 0.00 -0.62 2.13 0.21 -4.69 120.64 120.48 1fa3 n GLU 48 Ca -0.05 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.77 1fa3 n GLU 48 Cb 0.62 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.33 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 -4.58 4.31 5.15 -1.15 -4.28 115.26 114.71 1fa3 n ASN 49 Ca 0.00 0.00 -0.15 0.00 -0.60 0.00 0.00 54.58 53.83 1fa3 n ASN 49 Cb 0.00 0.00 -0.11 0.00 -0.53 0.00 0.00 39.78 39.14 1fa3 n ASN 49 CO 0.00 0.00 0.00 -0.70 1.40 0.00 0.00 177.26 177.96 1fa3 s GLU 50 N -0.82 1.28 0.00 1.20 2.12 -1.26 -2.16 118.70 119.07 1fa3 s GLU 50 Ca 0.00 -0.30 0.00 0.00 0.36 0.00 0.00 54.97 55.03 1fa3 s GLU 50 Cb 0.00 -4.96 0.00 0.00 0.26 0.00 0.00 34.13 29.43 1fa3 s GLU 50 CO 0.00 -5.29 0.00 0.41 -0.54 0.00 0.00 175.26 169.84 1fa3 n GLY 51 N 6.26 0.75 0.00 -1.50 0.00 -1.26 -5.02 105.19 104.41 1fa3 n GLY 51 Ca 0.42 -0.59 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.51 0.00 -3.67 1.61 7.35 -0.92 -4.98 117.46 116.34 1fa3 n PHE 52 Ca 0.00 0.00 -0.35 0.00 -0.76 0.00 0.00 57.45 56.34 1fa3 n PHE 52 Cb 0.19 -0.03 -0.08 0.00 0.35 0.00 0.00 39.48 39.91 1fa3 n PHE 52 CO 0.00 0.00 0.00 0.50 -0.76 0.00 0.00 176.76 176.50 1fa3 s ARG 53 N -3.07 4.20 0.09 -4.13 3.52 -1.26 -2.95 118.95 115.34 1fa3 s ARG 53 Ca 0.00 -0.14 -0.22 0.00 -0.13 0.00 0.00 55.73 55.23 1fa3 s ARG 53 Cb 0.00 -3.43 0.06 0.00 -1.56 0.00 0.00 34.95 30.02 1fa3 s ARG 53 CO 0.00 0.27 0.54 -2.00 -0.81 0.00 0.00 175.30 173.30 1fa3 s GLU 54 N 0.44 1.12 0.25 5.12 -6.30 -1.26 -4.96 118.70 113.11 1fa3 s GLU 54 Ca 0.10 -0.34 -0.31 0.00 -2.50 0.00 0.00 54.97 51.92 1fa3 s GLU 54 Cb -0.12 0.51 -0.12 0.00 0.00 0.00 0.00 34.13 34.40 1fa3 s GLU 54 CO -0.00 -0.44 1.58 -0.89 0.02 0.00 0.00 175.26 175.53 1fa3 n ILE 55 N 0.10 0.73 -0.02 -3.70 5.41 -1.26 -0.62 119.36 119.99 1fa3 n ILE 55 Ca -0.18 -0.18 -0.03 0.00 1.00 0.00 0.00 62.75 63.37 1fa3 n ILE 55 Cb 0.62 -1.83 -0.03 0.00 -0.71 0.00 0.00 39.64 37.69 1fa3 n ILE 55 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 176.55 177.72 1fa3 n LYS 56 N 2.58 2.69 0.00 0.38 4.81 0.38 -4.77 118.16 124.23 1fa3 n LYS 56 Ca 0.11 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.56 1fa3 n LYS 56 Cb 0.35 -1.11 0.00 0.00 0.02 0.00 0.00 35.03 34.28 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 2.82 1.19 3.16 3.14 0.00 -0.34 -0.25 105.19 114.91 1fa3 n GLY 57 Ca -0.08 -0.59 -0.09 0.00 0.00 0.00 0.00 46.02 45.27 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 -2.07 0.24 0.17 1.61 1.51 0.37 -0.31 117.35 118.87 1fa3 s TYR 58 Ca 0.00 -0.66 0.09 0.00 -1.01 0.00 0.00 57.07 55.49 1fa3 s TYR 58 Cb 0.00 -0.15 -0.04 0.00 -0.11 0.00 0.00 41.96 41.66 1fa3 s TYR 58 CO 0.00 -0.46 -0.10 -1.83 -1.11 0.00 0.00 175.55 172.05 1fa3 s GLU 59 N -3.54 2.06 -0.10 -0.62 -1.05 0.40 -0.75 118.70 115.11 1fa3 s GLU 59 Ca 0.03 -1.22 -0.02 0.00 -0.15 0.00 0.00 54.97 53.60 1fa3 s GLU 59 Cb 0.04 -2.18 0.04 0.00 -0.44 0.00 0.00 34.13 31.58 1fa3 s GLU 59 CO -0.09 0.45 0.02 0.71 0.95 0.00 0.00 175.26 177.30 1fa3 s TYR 60 N -1.60 0.60 -0.29 4.83 1.51 0.27 -1.85 117.35 120.82 1fa3 s TYR 60 Ca 0.24 -0.25 -0.05 0.00 -1.01 0.00 0.00 57.07 56.00 1fa3 s TYR 60 Cb -0.09 -0.79 0.02 0.00 -0.11 0.00 0.00 41.96 40.99 1fa3 s TYR 60 CO 0.15 -0.38 0.05 -0.65 -1.11 0.00 0.00 175.55 173.61 1fa3 s GLN 61 N 2.00 2.92 -0.03 -0.62 -0.21 0.23 -0.56 119.66 123.39 1fa3 s GLN 61 Ca 0.04 -0.96 -0.09 0.00 0.02 0.00 0.00 55.36 54.37 1fa3 s GLN 61 Cb -0.13 -3.29 0.01 0.00 1.00 0.00 0.00 33.01 30.60 1fa3 s GLN 61 CO -0.06 -0.48 0.20 -0.48 -2.12 0.00 0.00 175.29 172.36 1fa3 s LEU 62 N 1.43 1.26 -0.66 2.90 0.05 -0.18 -0.46 118.68 123.03 1fa3 s LEU 62 Ca 0.01 0.11 -0.22 0.00 0.05 0.00 0.00 54.13 54.08 1fa3 s LEU 62 Cb -0.18 0.82 0.08 0.00 -2.05 0.00 0.00 46.19 44.86 1fa3 s LEU 62 CO 0.01 -0.27 0.93 -0.31 -0.55 0.00 0.00 176.35 176.16 1fa3 s TYR 63 N -0.78 2.73 0.04 3.48 1.51 -1.02 -0.63 117.35 122.68 1fa3 s TYR 63 Ca -0.09 -0.64 -0.28 0.00 -1.01 0.00 0.00 57.07 55.05 1fa3 s TYR 63 Cb -0.05 -4.25 -0.04 0.00 -0.11 0.00 0.00 41.96 37.51 1fa3 s TYR 63 CO 0.02 -1.59 0.90 0.08 -1.11 0.00 0.00 175.55 173.85 1fa3 s VAL 64 N 3.81 4.74 -0.33 0.71 1.01 0.11 -0.81 120.40 129.64 1fa3 s VAL 64 Ca 0.21 1.91 -0.11 0.00 0.00 0.00 0.00 61.98 63.99 1fa3 s VAL 64 Cb -0.18 -4.25 -0.00 0.00 0.00 0.00 0.00 36.38 31.95 1fa3 s VAL 64 CO 0.09 0.26 0.18 -0.47 0.00 0.00 0.00 175.10 175.16 1fa3 s TYR 65 N 0.45 3.20 -0.02 5.22 6.14 0.53 -0.80 117.35 132.07 1fa3 s TYR 65 Ca 0.46 -0.55 -0.00 0.00 0.64 0.00 0.00 57.07 57.62 1fa3 s TYR 65 Cb -0.21 -2.40 0.03 0.00 0.42 0.00 0.00 41.96 39.80 1fa3 s TYR 65 CO 0.27 -0.47 0.03 0.00 0.64 0.00 0.00 175.55 176.02 1fa3 s ALA 66 N 1.63 0.07 -1.56 3.97 0.00 -0.01 -0.51 121.76 125.35 1fa3 s ALA 66 Ca 0.05 0.29 -0.15 0.00 0.00 0.00 0.00 51.96 52.14 1fa3 s ALA 66 Cb -0.17 -0.23 0.11 0.00 0.00 0.00 0.00 23.12 22.82 1fa3 s ALA 66 CO 0.07 -0.10 0.84 0.45 0.00 0.00 0.00 175.76 177.03 1fa3 n SER 67 N 4.08 -4.22 -3.02 0.00 2.88 0.76 -0.34 113.62 113.76 1fa3 n SER 67 Ca -0.26 -0.79 -0.20 0.00 -1.33 0.00 0.00 58.87 56.28 1fa3 n SER 67 Cb 0.51 -3.41 0.01 0.00 -0.75 0.00 0.00 64.21 60.57 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 -2.68 -4.51 -4.24 -3.46 2.03 -1.26 -4.99 116.55 97.43 1fa3 n ASP 68 Ca 0.05 -0.21 -0.29 0.00 0.52 0.00 0.00 54.79 54.86 1fa3 n ASP 68 Cb 0.52 -3.72 -0.16 0.00 -0.72 0.00 0.00 41.12 37.03 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 -5.66 1.94 -0.20 -0.67 -0.14 0.53 -5.13 119.74 110.41 1fa3 s LYS 69 Ca 0.27 -0.80 -0.07 0.00 -1.36 0.00 0.00 55.97 54.01 1fa3 s LYS 69 Cb -0.13 -1.80 -0.04 0.00 -1.68 0.00 0.00 37.83 34.18 1fa3 s LYS 69 CO 0.33 0.44 0.05 -1.17 -0.76 0.00 0.00 175.35 174.23 1fa3 s LEU 70 N -0.40 3.61 0.02 3.17 2.96 -1.26 -0.83 118.68 125.96 1fa3 s LEU 70 Ca 0.05 -0.04 0.03 0.00 -0.22 0.00 0.00 54.13 53.96 1fa3 s LEU 70 Cb -0.10 -1.92 -0.02 0.00 0.50 0.00 0.00 46.19 44.66 1fa3 s LEU 70 CO 0.00 0.11 -0.10 -0.36 -1.32 0.00 0.00 176.35 174.68 1fa3 s PHE 71 N 0.73 0.91 -0.33 5.38 0.40 0.02 -0.66 117.98 124.43 1fa3 s PHE 71 Ca 0.02 -0.28 -0.27 0.00 -0.60 0.00 0.00 56.93 55.80 1fa3 s PHE 71 Cb -0.14 -0.56 0.01 0.00 0.51 0.00 0.00 43.02 42.85 1fa3 s PHE 71 CO 0.02 -0.01 0.98 0.50 0.70 0.00 0.00 175.22 177.41 1fa3 s ARG 72 N -0.79 4.00 -0.16 0.44 3.52 0.67 0.04 118.95 126.66 1fa3 s ARG 72 Ca 0.00 0.86 -0.11 0.00 -0.13 0.00 0.00 55.73 56.36 1fa3 s ARG 72 Cb -0.06 -3.75 -0.05 0.00 -1.56 0.00 0.00 34.95 29.53 1fa3 s ARG 72 CO 0.00 -0.86 0.19 0.00 -0.81 0.00 0.00 175.30 173.82 1fa3 s ALA 73 N 3.46 3.71 -0.19 6.12 0.00 0.20 -0.23 121.76 134.82 1fa3 s ALA 73 Ca 0.41 -0.59 -0.04 0.00 0.00 0.00 0.00 51.96 51.74 1fa3 s ALA 73 Cb -0.13 -2.20 -0.02 0.00 0.00 0.00 0.00 23.12 20.78 1fa3 s ALA 73 CO 0.15 0.26 -0.04 0.34 0.00 0.00 0.00 175.76 176.47 1fa3 s ASP 74 N 0.01 4.54 0.14 0.00 -1.08 0.00 -1.02 116.67 119.27 1fa3 s ASP 74 Ca 0.13 -0.26 0.09 0.00 -0.52 0.00 0.00 52.55 51.99 1fa3 s ASP 74 Cb -0.12 -1.76 -0.04 0.00 -1.46 0.00 0.00 42.92 39.54 1fa3 s ASP 74 CO 0.02 0.08 -0.21 -0.63 0.52 0.00 0.00 175.17 174.95 1fa3 s ILE 75 N 0.90 1.89 0.12 4.11 1.09 0.28 -0.22 121.20 129.37 1fa3 s ILE 75 Ca -0.00 -1.79 0.10 0.00 -1.10 0.00 0.00 60.65 57.86 1fa3 s ILE 75 Cb -0.15 -1.80 -0.04 0.00 -1.06 0.00 0.00 42.46 39.42 1fa3 s ILE 75 CO 0.01 -0.17 -0.25 -0.44 -0.10 0.00 0.00 174.94 173.99 1fa3 s SER 76 N -2.36 3.46 -0.13 3.58 0.01 0.36 -0.56 113.70 118.05 1fa3 s SER 76 Ca 0.13 -0.70 0.01 0.00 1.31 0.00 0.00 55.95 56.70 1fa3 s SER 76 Cb -0.08 -0.30 0.02 0.00 0.21 0.00 0.00 66.02 65.87 1fa3 s SER 76 CO 0.06 0.18 -0.14 -0.70 0.41 0.00 0.00 173.24 173.05 1fa3 s GLU 77 N -2.06 2.23 -0.27 12.44 -6.30 0.07 -0.66 118.70 124.16 1fa3 s GLU 77 Ca 0.15 -0.55 -0.13 0.00 -2.50 0.00 0.00 54.97 51.94 1fa3 s GLU 77 Cb -0.10 -1.99 -0.04 0.00 0.00 0.00 0.00 34.13 32.00 1fa3 s GLU 77 CO 0.07 -0.16 0.29 0.34 0.02 0.00 0.00 175.26 175.82 1fa3 s ASP 78 N 1.27 6.17 0.07 -1.70 -1.08 -0.23 -0.47 116.67 120.70 1fa3 s ASP 78 Ca -0.00 0.18 -0.27 0.00 -0.52 0.00 0.00 52.55 51.94 1fa3 s ASP 78 Cb -0.14 -2.17 -0.17 0.00 -1.46 0.00 0.00 42.92 38.98 1fa3 s ASP 78 CO -0.07 -0.11 1.63 0.22 0.52 0.00 0.00 175.17 177.36 1fa3 h TYR 79 N 8.15 -0.36 -0.25 -5.34 3.20 -0.93 0.25 116.97 121.69 1fa3 h TYR 79 Ca -0.33 -0.01 0.02 0.00 3.14 0.00 0.00 58.73 61.55 1fa3 h TYR 79 Cb 1.17 0.12 -0.02 0.00 1.54 0.00 0.00 36.73 39.54 1fa3 h TYR 79 CO 0.75 -0.19 0.12 -0.22 -1.64 0.00 0.00 178.16 176.98 1fa3 h LYS 80 N -0.44 0.24 0.00 1.82 3.64 -1.95 -1.60 116.57 118.29 1fa3 h LYS 80 Ca -0.04 -0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.32 1fa3 h LYS 80 Cb 0.34 -0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 32.10 1fa3 h LYS 80 CO 0.07 0.16 -0.01 1.15 -2.27 0.00 0.00 179.45 178.54 1fa3 h THR 81 N 0.25 0.03 -6.92 1.00 2.02 -1.86 -3.46 112.91 103.97 1fa3 h THR 81 Ca 0.11 -0.63 -0.58 0.00 0.77 0.00 0.00 66.41 66.07 1fa3 h THR 81 Cb 0.04 1.61 -0.22 0.00 -1.74 0.00 0.00 68.15 67.84 1fa3 h THR 81 CO -0.08 0.01 -0.91 -2.11 0.37 0.00 0.00 175.52 172.80 1fa3 n ARG 82 N -3.11 -1.84 -4.02 6.66 1.85 0.86 -4.96 116.66 112.11 1fa3 n ARG 82 Ca 0.01 0.23 -0.08 0.00 -1.00 0.00 0.00 57.85 57.01 1fa3 n ARG 82 Cb 0.35 -4.37 -0.10 0.00 -1.05 0.00 0.00 32.46 27.29 1fa3 n ARG 82 CO 0.00 0.00 0.00 0.20 -0.01 0.00 0.00 177.63 177.82 1fa3 s GLY 83 N -3.89 0.32 0.43 2.89 0.00 -1.18 -5.00 107.32 100.90 1fa3 s GLY 83 Ca 0.35 -0.85 0.07 0.00 0.00 0.00 0.00 44.72 44.29 1fa3 s GLY 83 CO 0.97 -0.95 0.16 0.50 0.00 0.00 0.00 173.10 173.78 1fa3 s ARG 84 N -2.76 2.19 -0.09 2.90 0.52 -1.26 -1.06 118.95 119.39 1fa3 s ARG 84 Ca -0.04 -1.94 -0.22 0.00 -0.52 0.00 0.00 55.73 53.01 1fa3 s ARG 84 Cb -0.00 -1.91 0.05 0.00 0.52 0.00 0.00 34.95 33.61 1fa3 s ARG 84 CO -0.06 -0.16 0.53 -1.59 0.02 0.00 0.00 175.30 174.04 1fa3 s LYS 85 N -3.90 0.81 -0.14 3.54 0.00 0.16 -4.97 119.74 115.24 1fa3 s LYS 85 Ca 0.37 0.27 -0.29 0.00 0.00 0.00 0.00 55.97 56.32 1fa3 s LYS 85 Cb 0.04 0.38 -0.03 0.00 0.00 0.00 0.00 37.83 38.22 1fa3 s LYS 85 CO 0.20 -0.21 1.45 -1.17 0.00 0.00 0.00 175.35 175.63 1fa3 s LEU 86 N -0.78 4.18 -0.07 2.77 2.96 -1.26 -0.48 118.68 125.99 1fa3 s LEU 86 Ca -0.08 1.85 -0.26 0.00 -0.22 0.00 0.00 54.13 55.42 1fa3 s LEU 86 Cb -0.03 -3.54 -0.21 0.00 0.50 0.00 0.00 46.19 42.92 1fa3 s LEU 86 CO 0.05 -0.90 1.02 -0.07 -1.32 0.00 0.00 176.35 175.13 1fa3 h LEU 87 N 10.22 -0.03 -7.00 -0.68 3.38 -0.92 -3.48 115.31 116.80 1fa3 h LEU 87 Ca -0.32 -0.63 0.12 0.00 0.09 0.00 0.00 57.88 57.15 1fa3 h LEU 87 Cb 1.14 0.01 -0.18 0.00 0.09 0.00 0.00 40.66 41.71 1fa3 h LEU 87 CO 0.97 0.64 0.56 0.00 0.09 0.00 0.00 178.44 180.70 1fa3 s ARG 88 N -3.40 0.67 -0.41 1.13 1.70 -1.04 -5.01 118.95 112.59 1fa3 s ARG 88 Ca -0.16 -0.13 0.02 0.00 -0.47 0.00 0.00 55.73 54.98 1fa3 s ARG 88 Cb -0.00 0.31 0.14 0.00 -0.57 0.00 0.00 34.95 34.83 1fa3 s ARG 88 CO 0.64 -0.27 0.24 0.12 -1.08 0.00 0.00 175.30 174.95 1fa3 s PHE 89 N -2.38 1.54 -0.11 5.89 5.36 -1.26 -0.82 117.98 126.21 1fa3 s PHE 89 Ca 0.04 -2.17 -0.09 0.00 -0.96 0.00 0.00 56.93 53.75 1fa3 s PHE 89 Cb -0.01 -1.52 -0.04 0.00 -0.34 0.00 0.00 43.02 41.11 1fa3 s PHE 89 CO -0.05 -0.80 0.20 -0.80 -1.46 0.00 0.00 175.22 172.32 1fa3 s ASN 90 N 0.54 6.46 0.00 6.13 0.01 0.67 -4.92 114.94 123.83 1fa3 s ASN 90 Ca 0.19 0.55 0.00 0.00 -0.71 0.00 0.00 52.86 52.88 1fa3 s ASN 90 Cb -0.22 -2.12 0.00 0.00 0.41 0.00 0.00 41.25 39.33 1fa3 s ASN 90 CO -0.01 0.35 0.00 0.61 -1.51 0.00 0.00 177.10 176.54 1fa3 n GLY 91 N 2.21 -0.54 3.76 0.66 0.00 -1.26 -0.23 105.19 109.78 1fa3 n GLY 91 Ca -0.18 -1.39 -0.38 0.00 0.00 0.00 0.00 46.02 44.07 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 3.47 -0.03 1.61 0.04 -1.26 -5.06 135.00 131.77 1fa3 s PRO 92 Ca 0.00 2.06 -0.00 0.00 0.04 0.00 0.00 61.00 63.10 1fa3 s PRO 92 Cb 0.00 -2.37 0.03 0.00 0.04 0.00 0.00 34.50 32.19 1fa3 s PRO 92 CO 0.00 -0.87 0.01 0.14 0.04 0.00 0.00 177.00 176.32 1fa3 s VAL 93 N -1.39 0.13 0.81 -0.36 -7.23 0.16 -4.99 120.40 107.54 1fa3 s VAL 93 Ca 0.67 0.15 -0.11 0.00 -1.81 0.00 0.00 61.98 60.87 1fa3 s VAL 93 Cb -0.36 -0.26 0.08 0.00 0.56 0.00 0.00 36.38 36.40 1fa3 s VAL 93 CO 0.43 0.15 1.09 -2.16 -0.31 0.00 0.00 175.10 174.31 1fa3 s PRO 94 N 1.25 1.94 0.58 4.82 0.04 -1.26 -4.32 135.00 138.05 1fa3 s PRO 94 Ca -0.07 0.77 -0.17 0.00 0.04 0.00 0.00 61.00 61.57 1fa3 s PRO 94 Cb -0.13 -1.89 -0.04 0.00 0.04 0.00 0.00 34.50 32.48 1fa3 s PRO 94 CO -0.02 -1.75 1.08 -1.25 0.04 0.00 0.00 177.00 175.09 1fa3 s PRO 95 N -5.06 3.30 0.00 0.56 0.04 -1.26 -5.08 135.00 127.50 1fa3 s PRO 95 Ca 0.61 1.34 0.12 0.00 0.04 0.00 0.00 61.00 63.12 1fa3 s PRO 95 Cb -0.16 -2.02 0.73 0.00 0.04 0.00 0.00 34.50 33.10 1fa3 s PRO 95 CO 0.55 -0.85 1.16 -0.35 0.04 0.00 0.00 177.00 177.56