#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 2.76 -0.45 1.61 2.02 -1.26 -0.98 118.70 122.41 1fa3 s GLU 2 Ca 0.00 -1.54 -0.07 0.00 0.02 0.00 0.00 54.97 53.38 1fa3 s GLU 2 Cb 0.00 -4.02 0.01 0.00 0.10 0.00 0.00 34.13 30.22 1fa3 s GLU 2 CO 0.00 -1.10 0.38 0.91 0.02 0.00 0.00 175.26 175.47 1fa3 n TRP 3 N 5.07 -1.36 -4.33 1.61 5.03 -1.13 -4.98 117.44 117.33 1fa3 n TRP 3 Ca -0.11 0.56 -0.21 0.00 3.03 0.00 0.00 57.50 60.77 1fa3 n TRP 3 Cb 0.42 -1.52 -0.11 0.00 -1.03 0.00 0.00 31.31 29.07 1fa3 n TRP 3 CO 0.00 0.00 0.00 -2.00 -0.03 0.00 0.00 177.69 175.66 1fa3 s GLU 4 N -3.19 1.27 0.23 -0.99 2.12 -0.46 -4.91 118.70 112.77 1fa3 s GLU 4 Ca 0.07 -1.43 -0.22 0.00 0.36 0.00 0.00 54.97 53.75 1fa3 s GLU 4 Cb -0.01 -1.29 -0.08 0.00 0.26 0.00 0.00 34.13 33.01 1fa3 s GLU 4 CO 0.55 0.25 0.78 0.42 -0.54 0.00 0.00 175.26 176.72 1fa3 s ILE 5 N -2.18 4.45 0.16 -3.70 -1.09 -1.26 -0.36 121.20 117.23 1fa3 s ILE 5 Ca 0.16 1.49 0.05 0.00 -2.23 0.00 0.00 60.65 60.12 1fa3 s ILE 5 Cb -0.05 -3.96 -0.04 0.00 -1.58 0.00 0.00 42.46 36.84 1fa3 s ILE 5 CO 0.07 0.28 0.15 0.27 -1.23 0.00 0.00 174.94 174.48 1fa3 s ILE 6 N -1.44 4.59 -0.12 2.92 -4.36 0.01 -4.92 121.20 117.88 1fa3 s ILE 6 Ca 0.42 -1.03 -0.29 0.00 -0.26 0.00 0.00 60.65 59.49 1fa3 s ILE 6 Cb -0.19 -3.34 -0.04 0.00 1.25 0.00 0.00 42.46 40.14 1fa3 s ILE 6 CO 0.23 -0.10 1.56 -1.81 0.24 0.00 0.00 174.94 175.05 1fa3 s ASP 7 N -3.11 6.65 0.09 4.36 1.11 -1.26 -4.82 116.67 119.69 1fa3 s ASP 7 Ca 0.31 1.95 -0.31 0.00 0.18 0.00 0.00 52.55 54.68 1fa3 s ASP 7 Cb -0.10 -2.53 -0.07 0.00 1.07 0.00 0.00 42.92 41.28 1fa3 s ASP 7 CO 0.24 -0.98 1.39 0.27 1.18 0.00 0.00 175.17 177.27 1fa3 s ILE 8 N 4.25 3.39 -1.50 0.77 -5.25 -1.26 -4.55 121.20 117.06 1fa3 s ILE 8 Ca 0.69 0.97 0.00 0.00 -0.99 0.00 0.00 60.65 61.32 1fa3 s ILE 8 Cb -0.28 -3.62 0.00 0.00 2.95 0.00 0.00 42.46 41.50 1fa3 s ILE 8 CO 0.26 0.06 0.00 0.61 -1.79 0.00 0.00 174.94 174.08 1fa3 n GLY 9 N 3.52 -1.07 0.32 6.27 0.00 -1.26 -4.98 105.19 107.99 1fa3 n GLY 9 Ca 0.12 -0.88 0.10 0.00 0.00 0.00 0.00 46.02 45.36 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 0.60 0.37 1.61 0.13 -1.98 0.89 132.00 133.62 1fa3 h PRO 10 Ca 0.00 -0.04 -0.01 0.00 -0.87 0.00 0.00 66.00 65.09 1fa3 h PRO 10 Cb 0.00 -0.14 -0.03 0.00 0.13 0.00 0.00 31.00 30.97 1fa3 h PRO 10 CO 0.00 0.40 -0.48 0.35 -0.23 0.00 0.00 178.00 178.04 1fa3 h PHE 11 N 0.62 -1.35 -0.53 1.56 3.57 -1.96 0.14 116.94 119.00 1fa3 h PHE 11 Ca 0.52 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 62.01 1fa3 h PHE 11 Cb 0.83 0.54 -0.02 0.00 2.79 0.00 0.00 35.95 40.08 1fa3 h PHE 11 CO -0.07 -0.61 0.22 1.15 -2.23 0.00 0.00 178.31 176.76 1fa3 h THR 12 N -0.88 1.21 -0.25 4.41 2.02 -1.54 -1.76 112.91 116.12 1fa3 h THR 12 Ca -0.04 -0.65 0.06 0.00 0.77 0.00 0.00 66.41 66.55 1fa3 h THR 12 Cb 0.79 0.66 -0.07 0.00 -1.74 0.00 0.00 68.15 67.79 1fa3 h THR 12 CO -0.12 0.25 -0.26 1.56 0.37 0.00 0.00 175.52 177.32 1fa3 h GLN 13 N 0.71 -0.25 -0.36 6.66 4.20 -0.79 0.53 115.11 125.81 1fa3 h GLN 13 Ca 0.18 0.02 0.07 0.00 0.06 0.00 0.00 58.65 58.97 1fa3 h GLN 13 Cb 0.18 0.06 -0.07 0.00 0.30 0.00 0.00 27.48 27.96 1fa3 h GLN 13 CO -0.02 -0.17 -0.07 -0.97 -0.67 0.00 0.00 178.83 176.94 1fa3 h ASN 14 N -0.26 -0.29 -0.37 1.46 -0.73 -0.11 0.26 115.58 115.54 1fa3 h ASN 14 Ca 0.14 0.10 -0.03 0.00 1.87 0.00 0.00 56.30 58.38 1fa3 h ASN 14 Cb 0.48 0.20 -0.02 0.00 0.27 0.00 0.00 38.32 39.26 1fa3 h ASN 14 CO -0.40 -0.10 0.12 -0.07 -0.37 0.00 0.00 177.43 176.61 1fa3 h LEU 15 N 0.03 0.54 -0.68 0.34 3.38 -0.78 0.13 115.31 118.26 1fa3 h LEU 15 Ca 0.18 -0.20 0.03 0.00 0.09 0.00 0.00 57.88 57.97 1fa3 h LEU 15 Cb 0.26 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 40.83 1fa3 h LEU 15 CO -0.35 0.60 0.43 1.23 0.09 0.00 0.00 178.44 180.43 1fa3 h GLY 16 N 0.45 0.98 0.73 0.83 0.00 -0.44 0.94 103.07 106.56 1fa3 h GLY 16 Ca 0.12 -0.32 0.01 0.00 0.00 0.00 0.00 47.33 47.14 1fa3 h GLY 16 CO -0.00 0.27 -0.19 1.70 0.00 0.00 0.00 176.54 178.31 1fa3 h LYS 17 N 0.83 -0.39 -0.66 4.80 3.11 -0.12 -0.03 116.57 124.12 1fa3 h LYS 17 Ca 0.27 0.03 0.10 0.00 -2.81 0.00 0.00 60.65 58.24 1fa3 h LYS 17 Cb 0.02 0.09 -0.08 0.00 -1.00 0.00 0.00 32.23 31.26 1fa3 h LYS 17 CO -0.11 -0.26 0.27 0.35 -2.81 0.00 0.00 179.45 176.90 1fa3 h PHE 18 N -0.40 0.47 0.01 1.91 3.57 -0.40 0.39 116.94 122.50 1fa3 h PHE 18 Ca 0.01 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.56 1fa3 h PHE 18 Cb 0.39 -0.11 -0.03 0.00 2.79 0.00 0.00 35.95 39.00 1fa3 h PHE 18 CO -0.16 0.12 -0.13 0.00 -2.23 0.00 0.00 178.31 175.91 1fa3 h ALA 19 N 1.44 -0.15 -0.83 2.41 0.00 -0.24 0.12 119.26 122.01 1fa3 h ALA 19 Ca 0.34 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.23 1fa3 h ALA 19 Cb 0.42 0.22 -0.04 0.00 0.00 0.00 0.00 17.79 18.39 1fa3 h ALA 19 CO -0.32 -0.62 0.41 0.28 0.00 0.00 0.00 179.25 179.01 1fa3 h VAL 20 N -0.22 1.25 -0.21 0.00 2.07 -0.27 -0.31 116.25 118.56 1fa3 h VAL 20 Ca 0.04 -0.69 -0.01 0.00 0.82 0.00 0.00 66.70 66.87 1fa3 h VAL 20 Cb 0.27 0.17 -0.01 0.00 -1.52 0.00 0.00 31.29 30.20 1fa3 h VAL 20 CO -0.12 0.30 0.11 -0.78 0.02 0.00 0.00 177.57 177.10 1fa3 h ASP 21 N 1.18 0.27 0.32 0.57 3.58 0.32 0.27 116.42 122.92 1fa3 h ASP 21 Ca 0.29 -0.11 -0.01 0.00 0.42 0.00 0.00 57.03 57.62 1fa3 h ASP 21 Cb 0.09 -0.07 -0.01 0.00 1.72 0.00 0.00 39.33 41.07 1fa3 h ASP 21 CO -0.04 0.30 -0.21 -0.08 -2.88 0.00 0.00 179.24 176.33 1fa3 h GLU 22 N 0.23 -0.49 -0.43 0.28 4.57 -0.58 0.21 114.58 118.37 1fa3 h GLU 22 Ca 0.07 0.03 0.07 0.00 -1.18 0.00 0.00 59.36 58.36 1fa3 h GLU 22 Cb 0.09 0.11 -0.06 0.00 -0.16 0.00 0.00 28.75 28.73 1fa3 h GLU 22 CO -0.01 -0.33 0.05 1.49 -1.18 0.00 0.00 179.01 179.04 1fa3 h GLU 23 N -0.51 0.17 -0.55 1.92 4.22 -0.85 -0.04 114.58 118.95 1fa3 h GLU 23 Ca -0.03 -0.01 -0.00 0.00 0.08 0.00 0.00 59.36 59.40 1fa3 h GLU 23 Cb 0.43 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.62 1fa3 h GLU 23 CO 0.02 0.11 0.33 -0.91 -2.18 0.00 0.00 179.01 176.38 1fa3 h ASN 24 N 0.18 0.66 -0.76 1.04 4.21 -0.28 0.29 115.58 120.91 1fa3 h ASN 24 Ca 0.21 -0.06 -0.00 0.00 1.21 0.00 0.00 56.30 57.65 1fa3 h ASN 24 Cb 0.28 -0.17 -0.04 0.00 -1.12 0.00 0.00 38.32 37.27 1fa3 h ASN 24 CO -0.30 0.53 0.46 0.50 -1.29 0.00 0.00 177.43 177.33 1fa3 h LYS 25 N 0.74 1.04 -0.44 0.81 3.64 0.37 -1.58 116.57 121.14 1fa3 h LYS 25 Ca 0.20 -0.09 -0.05 0.00 -1.27 0.00 0.00 60.65 59.43 1fa3 h LYS 25 Cb -0.01 -0.22 -0.02 0.00 -0.41 0.00 0.00 32.23 31.58 1fa3 h LYS 25 CO -0.04 0.73 0.06 0.82 -2.27 0.00 0.00 179.45 178.76 1fa3 h ILE 26 N 1.04 1.25 0.00 2.00 2.04 -0.70 -3.48 117.51 119.66 1fa3 h ILE 26 Ca 0.27 -0.91 0.00 0.00 1.00 0.00 0.00 64.86 65.23 1fa3 h ILE 26 Cb -0.04 0.99 0.00 0.00 -0.74 0.00 0.00 36.82 37.03 1fa3 h ILE 26 CO -0.05 0.32 0.00 0.61 0.00 0.00 0.00 178.15 179.02 1fa3 n GLY 27 N -0.49 0.60 0.36 5.37 0.00 0.97 -4.97 105.19 107.04 1fa3 n GLY 27 Ca 0.00 -0.57 0.03 0.00 0.00 0.00 0.00 46.02 45.48 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 0.44 1.01 -0.90 1.61 4.15 -1.83 0.28 115.11 119.87 1fa3 h GLN 28 Ca 0.00 -0.06 -0.57 0.00 0.77 0.00 0.00 58.65 58.79 1fa3 h GLN 28 Cb 0.00 -0.23 -0.42 0.00 0.21 0.00 0.00 27.48 27.04 1fa3 h GLN 28 CO 0.00 0.67 -0.70 0.66 -1.93 0.00 0.00 178.83 177.53 1fa3 n TYR 29 N -4.47 2.89 -4.92 3.99 4.01 -1.26 -5.10 117.16 112.29 1fa3 n TYR 29 Ca 0.13 -2.41 0.00 0.00 -0.16 0.00 0.00 57.90 55.46 1fa3 n TYR 29 Cb 0.17 -0.36 0.00 0.00 -0.31 0.00 0.00 39.34 38.83 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 -0.68 2.46 3.08 2.72 0.00 0.09 -4.50 105.19 108.35 1fa3 n GLY 30 Ca 0.44 -0.45 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 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 2.02 0.18 1.61 3.52 -1.26 -4.31 118.95 120.71 1fa3 s ARG 31 Ca 0.00 -1.54 -0.04 0.00 -0.13 0.00 0.00 55.73 54.03 1fa3 s ARG 31 Cb 0.00 -3.10 -0.05 0.00 -1.56 0.00 0.00 34.95 30.24 1fa3 s ARG 31 CO 0.00 -0.73 0.40 -0.51 -0.81 0.00 0.00 175.30 173.65 1fa3 s LEU 32 N 1.07 4.23 -0.72 -0.88 1.02 -1.26 -5.05 118.68 117.08 1fa3 s LEU 32 Ca -0.01 0.55 -0.19 0.00 0.02 0.00 0.00 54.13 54.50 1fa3 s LEU 32 Cb -0.20 -3.30 0.12 0.00 0.02 0.00 0.00 46.19 42.84 1fa3 s LEU 32 CO -0.05 -0.01 0.85 -0.89 0.02 0.00 0.00 176.35 176.28 1fa3 s THR 33 N -1.77 4.84 0.07 5.49 2.01 -1.26 -4.86 115.64 120.15 1fa3 s THR 33 Ca 0.41 -1.26 -0.37 0.00 0.31 0.00 0.00 61.69 60.77 1fa3 s THR 33 Cb -0.12 -4.59 -0.18 0.00 0.01 0.00 0.00 72.50 67.63 1fa3 s THR 33 CO 0.27 -1.25 1.20 0.33 -0.69 0.00 0.00 174.62 174.47 1fa3 n PHE 34 N 6.25 1.14 -0.02 4.92 -0.00 -1.26 -0.27 117.46 128.21 1fa3 n PHE 34 Ca 0.03 0.79 -0.02 0.00 -0.00 0.00 0.00 57.45 58.25 1fa3 n PHE 34 Cb 0.45 -2.23 -0.01 0.00 -0.00 0.00 0.00 39.48 37.69 1fa3 n PHE 34 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 176.76 176.85 1fa3 n ASN 35 N 2.11 0.64 -2.08 -2.13 5.03 0.30 -4.83 115.26 114.30 1fa3 n ASN 35 Ca 0.18 0.10 -0.03 0.00 0.87 0.00 0.00 54.58 55.71 1fa3 n ASN 35 Cb 0.16 -0.46 0.01 0.00 -1.02 0.00 0.00 39.78 38.48 1fa3 n ASN 35 CO 0.00 0.00 0.00 1.17 -1.83 0.00 0.00 177.26 176.60 1fa3 n LYS 36 N -3.13 0.42 -4.77 3.52 4.81 -1.00 -5.02 118.16 112.98 1fa3 n LYS 36 Ca -0.04 -0.88 -0.26 0.00 -0.87 0.00 0.00 58.31 56.26 1fa3 n LYS 36 Cb 0.14 1.15 -0.15 0.00 0.02 0.00 0.00 35.03 36.20 1fa3 n LYS 36 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1fa3 s VAL 37 N -2.39 1.63 0.20 3.15 1.01 -1.26 -0.31 120.40 122.43 1fa3 s VAL 37 Ca 0.10 -1.07 0.01 0.00 0.00 0.00 0.00 61.98 61.03 1fa3 s VAL 37 Cb -0.02 -1.40 -0.05 0.00 0.00 0.00 0.00 36.38 34.92 1fa3 s VAL 37 CO 0.04 0.30 0.05 0.27 0.00 0.00 0.00 175.10 175.76 1fa3 s ILE 38 N -0.68 0.54 0.69 2.22 -5.25 -0.25 -4.94 121.20 113.54 1fa3 s ILE 38 Ca 0.08 -1.98 -0.16 0.00 -0.99 0.00 0.00 60.65 57.59 1fa3 s ILE 38 Cb -0.08 -2.34 0.02 0.00 2.95 0.00 0.00 42.46 43.00 1fa3 s ILE 38 CO 0.01 -0.25 1.25 0.00 -1.79 0.00 0.00 174.94 174.16 1fa3 s ARG 39 N -3.99 2.30 0.54 0.37 3.03 -1.26 -3.59 118.95 116.34 1fa3 s ARG 39 Ca 0.30 1.92 -0.18 0.00 2.03 0.00 0.00 55.73 59.81 1fa3 s ARG 39 Cb 0.07 -1.83 -0.06 0.00 -1.03 0.00 0.00 34.95 32.09 1fa3 s ARG 39 CO 0.08 -1.76 1.05 -1.25 -1.13 0.00 0.00 175.30 172.30 1fa3 s PRO 40 N -3.64 3.57 -0.42 3.89 0.04 -1.26 -4.81 135.00 132.36 1fa3 s PRO 40 Ca 0.79 1.31 0.04 0.00 0.04 0.00 0.00 61.00 63.17 1fa3 s PRO 40 Cb -0.33 -2.06 0.17 0.00 0.04 0.00 0.00 34.50 32.31 1fa3 s PRO 40 CO 0.43 -0.62 0.33 0.00 0.04 0.00 0.00 177.00 177.18 1fa3 s MET 42 N 0.08 3.17 0.05 0.00 0.00 -0.02 -0.81 119.30 121.78 1fa3 s MET 42 Ca 0.31 -0.37 0.08 0.00 0.00 0.00 0.00 55.69 55.72 1fa3 s MET 42 Cb 0.01 -2.89 -0.03 0.00 0.00 0.00 0.00 34.83 31.92 1fa3 s MET 42 CO -0.18 0.65 -0.24 0.21 0.00 0.00 0.00 175.02 175.47 1fa3 s LYS 43 N -0.72 1.58 -0.01 4.11 2.20 0.51 -0.32 119.74 127.09 1fa3 s LYS 43 Ca 0.12 -1.04 -0.01 0.00 -0.36 0.00 0.00 55.97 54.67 1fa3 s LYS 43 Cb -0.12 -1.74 0.00 0.00 -1.51 0.00 0.00 37.83 34.46 1fa3 s LYS 43 CO 0.02 0.45 0.03 0.21 -0.36 0.00 0.00 175.35 175.70 1fa3 s LYS 44 N -1.24 0.10 0.41 4.03 2.20 -0.44 -1.35 119.74 123.45 1fa3 s LYS 44 Ca 0.10 -0.05 -0.26 0.00 -0.36 0.00 0.00 55.97 55.39 1fa3 s LYS 44 Cb -0.09 0.04 -0.09 0.00 -1.51 0.00 0.00 37.83 36.18 1fa3 s LYS 44 CO 0.02 -0.02 1.35 -0.08 -0.36 0.00 0.00 175.35 176.27 1fa3 s THR 45 N -0.24 2.41 -0.16 3.43 -1.32 -0.15 -0.65 115.64 118.97 1fa3 s THR 45 Ca -0.03 0.38 -0.00 0.00 -1.21 0.00 0.00 61.69 60.82 1fa3 s THR 45 Cb -0.02 -3.22 -0.01 0.00 -1.51 0.00 0.00 72.50 67.74 1fa3 s THR 45 CO -0.00 0.06 -0.13 -0.51 -2.21 0.00 0.00 174.62 171.83 1fa3 s ILE 46 N -1.23 2.88 0.51 5.08 1.10 0.52 -4.80 121.20 125.26 1fa3 s ILE 46 Ca 0.57 -0.70 0.05 0.00 -0.51 0.00 0.00 60.65 60.06 1fa3 s ILE 46 Cb -0.40 -2.23 0.03 0.00 0.15 0.00 0.00 42.46 40.01 1fa3 s ILE 46 CO 0.52 0.51 0.70 -0.31 -2.11 0.00 0.00 174.94 174.25 1fa3 s TYR 47 N 0.76 2.64 0.00 3.50 2.02 -1.26 -0.98 117.35 124.02 1fa3 s TYR 47 Ca -0.05 -0.25 0.00 0.00 -0.37 0.00 0.00 57.07 56.39 1fa3 s TYR 47 Cb -0.15 -2.57 0.00 0.00 -0.40 0.00 0.00 41.96 38.84 1fa3 s TYR 47 CO 0.01 -0.76 0.00 -1.91 -1.57 0.00 0.00 175.55 171.32 1fa3 n GLU 48 N -2.16 0.00 0.00 -0.62 2.13 0.75 -4.64 120.64 116.10 1fa3 n GLU 48 Ca 0.09 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.91 1fa3 n GLU 48 Cb 0.60 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.31 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 -0.95 4.31 5.15 -1.26 -1.62 115.26 120.88 1fa3 n ASN 49 Ca 0.00 0.00 0.12 0.00 -0.60 0.00 0.00 54.58 54.10 1fa3 n ASN 49 Cb 0.00 0.00 -0.05 0.00 -0.53 0.00 0.00 39.78 39.20 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 0.00 -2.13 0.00 1.20 4.07 -1.26 -4.71 120.64 117.81 1fa3 n GLU 50 Ca 0.00 1.66 0.00 0.00 -0.06 0.00 0.00 57.16 58.76 1fa3 n GLU 50 Cb 0.00 -2.52 0.00 0.00 -0.06 0.00 0.00 31.44 28.86 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 -3.64 0.53 0.25 8.31 0.00 -1.26 -1.23 105.19 108.15 1fa3 n GLY 51 Ca -0.04 0.69 -0.06 0.00 0.00 0.00 0.00 46.02 46.61 1fa3 n GLY 51 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 1fa3 h PHE 52 N 0.00 0.74 -1.27 1.61 0.04 -1.95 -3.50 116.94 112.61 1fa3 h PHE 52 Ca 0.00 -0.16 0.05 0.00 2.80 0.00 0.00 57.97 60.66 1fa3 h PHE 52 Cb 0.00 -0.18 -0.03 0.00 2.20 0.00 0.00 35.95 37.94 1fa3 h PHE 52 CO 0.00 0.82 -0.38 0.54 -0.60 0.00 0.00 178.31 178.69 1fa3 n ARG 53 N -4.12 -1.33 -3.53 1.51 1.74 -0.37 -5.10 116.66 105.46 1fa3 n ARG 53 Ca 0.00 1.05 -0.18 0.00 -0.77 0.00 0.00 57.85 57.95 1fa3 n ARG 53 Cb 0.41 -1.38 -0.06 0.00 -1.02 0.00 0.00 32.46 30.41 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 -4.07 1.04 0.21 5.56 2.12 -0.64 -4.82 118.70 118.09 1fa3 s GLU 54 Ca 0.00 0.27 -0.30 0.00 0.36 0.00 0.00 54.97 55.30 1fa3 s GLU 54 Cb 0.00 0.49 -0.09 0.00 0.26 0.00 0.00 34.13 34.79 1fa3 s GLU 54 CO 0.00 -0.32 1.31 0.42 -0.54 0.00 0.00 175.26 176.13 1fa3 s ILE 55 N -1.14 3.18 -0.02 -3.70 1.01 -1.26 -0.18 121.20 119.08 1fa3 s ILE 55 Ca -0.11 0.98 0.01 0.00 0.00 0.00 0.00 60.65 61.54 1fa3 s ILE 55 Cb -0.00 -3.63 -0.02 0.00 0.01 0.00 0.00 42.46 38.81 1fa3 s ILE 55 CO 0.09 0.15 -0.00 1.17 0.00 0.00 0.00 174.94 176.35 1fa3 n LYS 56 N 2.49 2.32 0.00 2.79 4.81 -0.16 -4.78 118.16 125.64 1fa3 n LYS 56 Ca 0.06 0.01 0.00 0.00 -0.87 0.00 0.00 58.31 57.50 1fa3 n LYS 56 Cb 0.43 -1.05 0.00 0.00 0.02 0.00 0.00 35.03 34.42 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 3.06 1.34 3.19 3.14 0.00 -0.28 -0.52 105.19 115.11 1fa3 n GLY 57 Ca -0.04 -0.43 -0.08 0.00 0.00 0.00 0.00 46.02 45.47 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 -1.48 0.34 0.12 1.61 1.51 0.50 -0.35 117.35 119.59 1fa3 s TYR 58 Ca 0.00 -0.79 0.08 0.00 -1.01 0.00 0.00 57.07 55.35 1fa3 s TYR 58 Cb 0.00 -0.18 -0.04 0.00 -0.11 0.00 0.00 41.96 41.63 1fa3 s TYR 58 CO 0.00 -0.53 -0.20 -1.21 -1.11 0.00 0.00 175.55 172.50 1fa3 s GLU 59 N -3.91 1.16 -0.10 -0.62 2.02 0.17 -0.54 118.70 116.89 1fa3 s GLU 59 Ca 0.09 -1.22 -0.01 0.00 0.02 0.00 0.00 54.97 53.85 1fa3 s GLU 59 Cb 0.06 -1.38 0.03 0.00 0.10 0.00 0.00 34.13 32.94 1fa3 s GLU 59 CO -0.08 0.31 -0.00 0.71 0.02 0.00 0.00 175.26 176.22 1fa3 s TYR 60 N -1.35 0.81 -0.33 1.61 1.51 0.25 -1.32 117.35 118.52 1fa3 s TYR 60 Ca 0.08 -0.34 -0.08 0.00 -1.01 0.00 0.00 57.07 55.72 1fa3 s TYR 60 Cb -0.09 -0.88 0.03 0.00 -0.11 0.00 0.00 41.96 40.90 1fa3 s TYR 60 CO 0.05 -0.40 0.13 -1.14 -1.11 0.00 0.00 175.55 173.08 1fa3 s GLN 61 N 1.93 2.84 0.04 -0.62 -0.44 0.56 -0.46 119.66 123.51 1fa3 s GLN 61 Ca 0.04 -1.04 0.00 0.00 -2.50 0.00 0.00 55.36 51.86 1fa3 s GLN 61 Cb -0.13 -3.51 -0.03 0.00 -1.64 0.00 0.00 33.01 27.70 1fa3 s GLN 61 CO -0.06 -0.60 -0.05 -0.48 0.50 0.00 0.00 175.29 174.60 1fa3 s LEU 62 N 1.48 2.35 -0.45 3.68 0.05 -0.20 -0.84 118.68 124.75 1fa3 s LEU 62 Ca 0.01 -0.73 -0.13 0.00 0.05 0.00 0.00 54.13 53.34 1fa3 s LEU 62 Cb -0.19 0.05 0.08 0.00 -2.05 0.00 0.00 46.19 44.08 1fa3 s LEU 62 CO 0.04 -0.39 0.34 -0.31 -0.55 0.00 0.00 176.35 175.48 1fa3 s TYR 63 N -2.45 3.29 -0.13 3.48 1.51 -1.06 -0.48 117.35 121.51 1fa3 s TYR 63 Ca -0.04 -1.24 -0.13 0.00 -1.01 0.00 0.00 57.07 54.66 1fa3 s TYR 63 Cb -0.03 -3.13 -0.05 0.00 -0.11 0.00 0.00 41.96 38.65 1fa3 s TYR 63 CO -0.04 -0.84 0.28 0.54 -1.11 0.00 0.00 175.55 174.38 1fa3 s VAL 64 N 1.54 5.30 -0.24 0.71 0.11 0.71 -1.09 120.40 127.44 1fa3 s VAL 64 Ca 0.04 0.52 -0.13 0.00 -2.93 0.00 0.00 61.98 59.48 1fa3 s VAL 64 Cb -0.24 -3.60 -0.04 0.00 -1.53 0.00 0.00 36.38 30.97 1fa3 s VAL 64 CO 0.04 0.47 0.26 -0.31 -3.33 0.00 0.00 175.10 172.23 1fa3 s TYR 65 N -0.07 3.30 -0.02 1.54 2.02 0.57 -0.57 117.35 124.12 1fa3 s TYR 65 Ca 0.17 0.34 0.00 0.00 -0.37 0.00 0.00 57.07 57.21 1fa3 s TYR 65 Cb -0.13 -2.41 0.03 0.00 -0.40 0.00 0.00 41.96 39.05 1fa3 s TYR 65 CO 0.05 -0.05 0.02 0.00 -1.57 0.00 0.00 175.55 174.01 1fa3 s ALA 66 N 1.43 0.13 -1.61 3.71 0.00 -0.03 -0.54 121.76 124.85 1fa3 s ALA 66 Ca 0.12 0.26 -0.16 0.00 0.00 0.00 0.00 51.96 52.18 1fa3 s ALA 66 Cb -0.15 -0.25 0.12 0.00 0.00 0.00 0.00 23.12 22.84 1fa3 s ALA 66 CO 0.07 -0.09 0.90 0.43 0.00 0.00 0.00 175.76 177.07 1fa3 n SER 67 N 4.10 -4.12 -2.88 0.00 7.64 0.63 -0.43 113.62 118.57 1fa3 n SER 67 Ca -0.27 -0.88 -0.17 0.00 1.01 0.00 0.00 58.87 58.56 1fa3 n SER 67 Cb 0.51 -3.40 -0.00 0.00 -1.01 0.00 0.00 64.21 60.30 1fa3 n SER 67 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1fa3 n ASP 68 N -2.76 -3.68 -4.24 6.43 2.03 -1.26 -4.98 116.55 108.09 1fa3 n ASP 68 Ca 0.05 -0.06 -0.32 0.00 0.52 0.00 0.00 54.79 54.98 1fa3 n ASP 68 Cb 0.51 -3.09 -0.17 0.00 -0.72 0.00 0.00 41.12 37.66 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 -5.49 3.10 -0.20 -0.67 -0.14 0.43 -5.12 119.74 111.66 1fa3 s LYS 69 Ca 0.19 -0.85 -0.16 0.00 -1.36 0.00 0.00 55.97 53.80 1fa3 s LYS 69 Cb -0.10 -2.36 -0.04 0.00 -1.68 0.00 0.00 37.83 33.65 1fa3 s LYS 69 CO 0.23 0.18 0.38 -1.17 -0.76 0.00 0.00 175.35 174.21 1fa3 s LEU 70 N 0.36 4.16 0.10 3.17 2.96 -1.26 -0.85 118.68 127.32 1fa3 s LEU 70 Ca -0.17 0.50 0.08 0.00 -0.22 0.00 0.00 54.13 54.32 1fa3 s LEU 70 Cb -0.18 -2.49 -0.03 0.00 0.50 0.00 0.00 46.19 43.99 1fa3 s LEU 70 CO 0.08 -0.06 -0.21 -0.36 -1.32 0.00 0.00 176.35 174.48 1fa3 s PHE 71 N 1.23 1.83 -0.21 5.38 0.40 0.26 -0.62 117.98 126.26 1fa3 s PHE 71 Ca 0.18 -0.41 -0.18 0.00 -0.60 0.00 0.00 56.93 55.92 1fa3 s PHE 71 Cb -0.15 -1.01 -0.03 0.00 0.51 0.00 0.00 43.02 42.34 1fa3 s PHE 71 CO 0.08 0.21 0.50 0.50 0.70 0.00 0.00 175.22 177.20 1fa3 s ARG 72 N -1.85 4.17 -0.12 0.44 3.52 0.64 -0.21 118.95 125.55 1fa3 s ARG 72 Ca 0.07 0.37 -0.01 0.00 -0.13 0.00 0.00 55.73 56.03 1fa3 s ARG 72 Cb -0.10 -3.57 -0.02 0.00 -1.56 0.00 0.00 34.95 29.69 1fa3 s ARG 72 CO 0.04 -0.17 -0.09 0.00 -0.81 0.00 0.00 175.30 174.28 1fa3 s ALA 73 N 1.70 2.83 -0.23 6.12 0.00 0.37 -0.42 121.76 132.13 1fa3 s ALA 73 Ca 0.23 -0.87 -0.06 0.00 0.00 0.00 0.00 51.96 51.25 1fa3 s ALA 73 Cb -0.15 -1.31 -0.03 0.00 0.00 0.00 0.00 23.12 21.64 1fa3 s ALA 73 CO 0.09 0.34 0.04 0.34 0.00 0.00 0.00 175.76 176.57 1fa3 s ASP 74 N -0.00 4.97 0.05 0.00 2.15 0.02 -1.03 116.67 122.82 1fa3 s ASP 74 Ca -0.02 -0.21 0.06 0.00 0.43 0.00 0.00 52.55 52.81 1fa3 s ASP 74 Cb -0.14 -1.87 -0.03 0.00 -0.30 0.00 0.00 42.92 40.57 1fa3 s ASP 74 CO 0.03 0.01 -0.11 -0.63 -0.17 0.00 0.00 175.17 174.30 1fa3 s ILE 75 N 1.34 3.28 0.18 4.11 -1.09 0.39 -0.06 121.20 129.33 1fa3 s ILE 75 Ca 0.05 -1.06 0.08 0.00 -2.23 0.00 0.00 60.65 57.49 1fa3 s ILE 75 Cb -0.15 -2.44 -0.04 0.00 -1.58 0.00 0.00 42.46 38.25 1fa3 s ILE 75 CO 0.02 0.29 -0.04 -0.55 -1.23 0.00 0.00 174.94 173.44 1fa3 s SER 76 N -1.65 4.57 -0.15 3.58 0.15 0.62 -0.58 113.70 120.23 1fa3 s SER 76 Ca 0.17 -0.46 -0.01 0.00 0.70 0.00 0.00 55.95 56.35 1fa3 s SER 76 Cb -0.11 -0.90 0.04 0.00 -1.71 0.00 0.00 66.02 63.34 1fa3 s SER 76 CO 0.09 0.10 -0.03 -0.70 1.20 0.00 0.00 173.24 173.89 1fa3 s GLU 77 N -2.89 1.19 -0.17 5.44 2.12 0.30 -0.67 118.70 124.03 1fa3 s GLU 77 Ca 0.26 -0.39 -0.23 0.00 0.36 0.00 0.00 54.97 54.98 1fa3 s GLU 77 Cb -0.09 -1.84 -0.02 0.00 0.26 0.00 0.00 34.13 32.44 1fa3 s GLU 77 CO 0.17 -0.43 0.72 0.34 -0.54 0.00 0.00 175.26 175.52 1fa3 s ASP 78 N 1.73 6.83 0.12 -1.70 -1.08 -0.65 -0.37 116.67 121.54 1fa3 s ASP 78 Ca 0.01 1.02 -0.20 0.00 -0.52 0.00 0.00 52.55 52.86 1fa3 s ASP 78 Cb -0.15 -2.40 -0.07 0.00 -1.46 0.00 0.00 42.92 38.85 1fa3 s ASP 78 CO -0.07 -0.30 1.74 0.22 0.52 0.00 0.00 175.17 177.27 1fa3 h TYR 79 N 7.32 0.05 0.10 -5.34 5.03 -1.13 0.33 116.97 123.33 1fa3 h TYR 79 Ca -0.32 0.01 -0.00 0.00 2.58 0.00 0.00 58.73 61.00 1fa3 h TYR 79 Cb 1.15 -0.00 0.00 0.00 1.55 0.00 0.00 36.73 39.43 1fa3 h TYR 79 CO 0.71 0.02 -0.05 -0.22 -1.32 0.00 0.00 178.16 177.30 1fa3 h LYS 80 N 0.09 -0.13 -0.33 1.82 3.64 -1.94 -2.48 116.57 117.24 1fa3 h LYS 80 Ca 0.07 0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.42 1fa3 h LYS 80 Cb 0.06 0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 31.89 1fa3 h LYS 80 CO -0.09 0.28 0.06 1.15 -2.27 0.00 0.00 179.45 178.58 1fa3 h THR 81 N -0.58 1.17 -3.55 1.00 2.02 -1.94 -3.46 112.91 107.57 1fa3 h THR 81 Ca -0.01 -0.61 -0.33 0.00 0.77 0.00 0.00 66.41 66.23 1fa3 h THR 81 Cb 0.47 0.85 0.04 0.00 -1.74 0.00 0.00 68.15 67.78 1fa3 h THR 81 CO 0.02 0.22 -0.48 -1.14 0.37 0.00 0.00 175.52 174.51 1fa3 n ARG 82 N -4.34 -3.71 -4.69 6.66 0.63 0.12 -5.01 116.66 106.32 1fa3 n ARG 82 Ca 0.02 0.74 -0.25 0.00 -0.92 0.00 0.00 57.85 57.44 1fa3 n ARG 82 Cb 0.19 -5.23 -0.14 0.00 0.45 0.00 0.00 32.46 27.73 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 -2.72 1.04 0.47 5.14 0.00 -1.16 -4.96 107.32 105.13 1fa3 s GLY 83 Ca 0.22 -0.97 0.00 0.00 0.00 0.00 0.00 44.72 43.97 1fa3 s GLY 83 CO 0.27 -0.89 0.69 0.50 0.00 0.00 0.00 173.10 173.68 1fa3 s ARG 84 N -0.99 2.98 -0.01 2.90 3.00 -1.26 -1.63 118.95 123.94 1fa3 s ARG 84 Ca 0.07 -0.52 -0.29 0.00 0.00 0.00 0.00 55.73 54.99 1fa3 s ARG 84 Cb -0.08 -2.54 0.08 0.00 0.00 0.00 0.00 34.95 32.40 1fa3 s ARG 84 CO 0.01 -0.35 0.70 -1.59 0.00 0.00 0.00 175.30 174.07 1fa3 s LYS 85 N -4.60 1.06 -0.15 3.54 0.00 0.16 -4.96 119.74 114.79 1fa3 s LYS 85 Ca 0.50 0.05 -0.29 0.00 0.00 0.00 0.00 55.97 56.22 1fa3 s LYS 85 Cb -0.10 0.50 -0.03 0.00 0.00 0.00 0.00 37.83 38.20 1fa3 s LYS 85 CO 0.38 -0.37 1.45 -1.17 0.00 0.00 0.00 175.35 175.64 1fa3 s LEU 86 N -1.62 4.15 -0.09 2.77 2.96 -1.26 -0.28 118.68 125.31 1fa3 s LEU 86 Ca -0.07 1.81 -0.26 0.00 -0.22 0.00 0.00 54.13 55.39 1fa3 s LEU 86 Cb -0.00 -3.54 -0.22 0.00 0.50 0.00 0.00 46.19 42.93 1fa3 s LEU 86 CO 0.03 -0.93 0.93 -0.07 -1.32 0.00 0.00 176.35 174.99 1fa3 h LEU 87 N 10.34 -0.02 -7.26 -0.68 3.38 -0.79 -3.47 115.31 116.81 1fa3 h LEU 87 Ca -0.32 -0.71 -0.03 0.00 0.09 0.00 0.00 57.88 56.91 1fa3 h LEU 87 Cb 1.13 0.01 -0.12 0.00 0.09 0.00 0.00 40.66 41.77 1fa3 h LEU 87 CO 0.98 0.73 0.07 0.00 0.09 0.00 0.00 178.44 180.30 1fa3 s ARG 88 N -3.05 1.21 -0.29 1.13 1.70 -0.74 -4.99 118.95 113.91 1fa3 s ARG 88 Ca -0.17 -0.63 -0.02 0.00 -0.47 0.00 0.00 55.73 54.44 1fa3 s ARG 88 Cb -0.01 0.53 0.10 0.00 -0.57 0.00 0.00 34.95 35.00 1fa3 s ARG 88 CO 0.64 -0.50 0.11 0.12 -1.08 0.00 0.00 175.30 174.58 1fa3 s PHE 89 N -3.79 1.03 0.12 5.89 2.19 -1.26 -0.80 117.98 121.35 1fa3 s PHE 89 Ca 0.03 -1.26 0.04 0.00 0.33 0.00 0.00 56.93 56.07 1fa3 s PHE 89 Cb 0.00 -1.29 -0.04 0.00 -1.31 0.00 0.00 43.02 40.39 1fa3 s PHE 89 CO -0.11 -0.82 0.10 -0.80 1.83 0.00 0.00 175.22 175.42 1fa3 s ASN 90 N 1.85 5.49 0.00 6.13 0.02 0.44 -4.97 114.94 123.90 1fa3 s ASN 90 Ca 0.08 -0.08 0.00 0.00 -1.02 0.00 0.00 52.86 51.85 1fa3 s ASN 90 Cb -0.17 -1.44 0.00 0.00 0.02 0.00 0.00 41.25 39.66 1fa3 s ASN 90 CO -0.28 0.12 0.00 0.61 0.02 0.00 0.00 177.10 177.57 1fa3 n GLY 91 N 0.09 0.80 3.76 0.66 0.00 -1.26 -0.26 105.19 108.98 1fa3 n GLY 91 Ca -0.09 -2.01 -0.36 0.00 0.00 0.00 0.00 46.02 43.56 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 3.17 -0.02 1.61 0.04 -1.26 -5.04 135.00 132.04 1fa3 s PRO 92 Ca 0.00 1.79 0.00 0.00 0.04 0.00 0.00 61.00 62.84 1fa3 s PRO 92 Cb 0.00 -2.03 0.02 0.00 0.04 0.00 0.00 34.50 32.54 1fa3 s PRO 92 CO 0.00 -1.04 0.01 0.14 0.04 0.00 0.00 177.00 176.15 1fa3 s VAL 93 N -1.61 0.06 0.71 -0.36 -7.23 0.21 -5.00 120.40 107.18 1fa3 s VAL 93 Ca 0.74 0.12 -0.11 0.00 -1.81 0.00 0.00 61.98 60.92 1fa3 s VAL 93 Cb -0.29 -0.15 0.02 0.00 0.56 0.00 0.00 36.38 36.52 1fa3 s VAL 93 CO 0.33 0.10 1.07 -2.16 -0.31 0.00 0.00 175.10 174.12 1fa3 s PRO 94 N 0.84 2.73 0.73 4.82 0.04 -1.26 -4.45 135.00 138.44 1fa3 s PRO 94 Ca -0.08 1.06 -0.13 0.00 0.04 0.00 0.00 61.00 61.89 1fa3 s PRO 94 Cb -0.11 -1.96 0.04 0.00 0.04 0.00 0.00 34.50 32.51 1fa3 s PRO 94 CO -0.02 -1.27 1.12 -1.25 0.04 0.00 0.00 177.00 175.62 1fa3 s PRO 95 N -4.90 2.36 0.00 0.56 0.04 -1.26 -5.11 135.00 126.68 1fa3 s PRO 95 Ca 0.60 1.37 0.10 0.00 0.04 0.00 0.00 61.00 63.11 1fa3 s PRO 95 Cb -0.15 -1.90 0.62 0.00 0.04 0.00 0.00 34.50 33.11 1fa3 s PRO 95 CO 0.54 -1.59 1.06 -0.35 0.04 0.00 0.00 177.00 176.69