#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 2.33 -0.35 1.61 -6.30 -1.26 -0.34 118.70 114.40 1fa3 s GLU 2 Ca 0.00 -2.81 -0.06 0.00 -2.50 0.00 0.00 54.97 49.61 1fa3 s GLU 2 Cb 0.00 -3.50 0.01 0.00 0.00 0.00 0.00 34.13 30.64 1fa3 s GLU 2 CO 0.00 -1.17 0.30 0.91 0.02 0.00 0.00 175.26 175.32 1fa3 n TRP 3 N 2.90 -1.08 -4.43 5.30 5.03 -1.17 -4.97 117.44 119.02 1fa3 n TRP 3 Ca 0.10 0.45 -0.27 0.00 3.03 0.00 0.00 57.50 60.81 1fa3 n TRP 3 Cb 0.34 -1.19 -0.13 0.00 -1.03 0.00 0.00 31.31 29.31 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 -2.77 1.34 0.24 -0.99 2.12 -0.75 -4.93 118.70 112.95 1fa3 s GLU 4 Ca 0.06 -1.21 -0.30 0.00 0.36 0.00 0.00 54.97 53.88 1fa3 s GLU 4 Cb -0.01 -1.67 -0.09 0.00 0.26 0.00 0.00 34.13 32.62 1fa3 s GLU 4 CO 0.44 0.40 1.08 0.42 -0.54 0.00 0.00 175.26 177.06 1fa3 s ILE 5 N -1.04 3.69 0.17 -3.70 1.01 -1.26 -0.97 121.20 119.10 1fa3 s ILE 5 Ca 0.10 1.61 0.06 0.00 0.00 0.00 0.00 60.65 62.42 1fa3 s ILE 5 Cb -0.10 -4.03 -0.04 0.00 0.01 0.00 0.00 42.46 38.31 1fa3 s ILE 5 CO 0.04 0.35 0.12 0.27 0.00 0.00 0.00 174.94 175.73 1fa3 s ILE 6 N -0.82 4.39 0.38 2.92 -4.36 0.35 -4.92 121.20 119.13 1fa3 s ILE 6 Ca 0.46 -1.16 -0.27 0.00 -0.26 0.00 0.00 60.65 59.41 1fa3 s ILE 6 Cb -0.30 -3.25 -0.10 0.00 1.25 0.00 0.00 42.46 40.06 1fa3 s ILE 6 CO 0.38 -0.13 1.41 -1.81 0.24 0.00 0.00 174.94 175.03 1fa3 s ASP 7 N -3.16 6.36 -0.25 4.36 1.11 -1.26 -4.74 116.67 119.08 1fa3 s ASP 7 Ca 0.31 2.90 -0.20 0.00 0.18 0.00 0.00 52.55 55.74 1fa3 s ASP 7 Cb -0.10 -2.66 -0.02 0.00 1.07 0.00 0.00 42.92 41.21 1fa3 s ASP 7 CO 0.23 -0.85 0.60 0.27 1.18 0.00 0.00 175.17 176.60 1fa3 s ILE 8 N -1.16 5.01 0.00 0.77 -5.25 -1.26 -4.64 121.20 114.68 1fa3 s ILE 8 Ca 0.54 1.07 0.00 0.00 -0.99 0.00 0.00 60.65 61.27 1fa3 s ILE 8 Cb -0.44 -3.91 0.00 0.00 2.95 0.00 0.00 42.46 41.07 1fa3 s ILE 8 CO 0.58 0.06 0.00 0.61 -1.79 0.00 0.00 174.94 174.40 1fa3 n GLY 9 N 4.16 1.00 0.28 6.27 0.00 -1.26 -5.00 105.19 110.64 1fa3 n GLY 9 Ca -0.02 -0.81 0.04 0.00 0.00 0.00 0.00 46.02 45.24 1fa3 n GLY 9 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1fa3 h PRO 10 N 0.00 0.54 -0.10 1.61 0.13 -1.98 0.19 132.00 132.39 1fa3 h PRO 10 Ca 0.00 -0.03 0.04 0.00 -0.87 0.00 0.00 66.00 65.14 1fa3 h PRO 10 Cb 0.00 -0.12 -0.06 0.00 0.13 0.00 0.00 31.00 30.95 1fa3 h PRO 10 CO 0.00 0.36 -0.36 0.35 -0.23 0.00 0.00 178.00 178.11 1fa3 h PHE 11 N 0.55 -1.02 -0.52 1.56 3.57 -1.97 0.14 116.94 119.25 1fa3 h PHE 11 Ca 0.40 0.04 -0.05 0.00 3.53 0.00 0.00 57.97 61.89 1fa3 h PHE 11 Cb 0.52 0.46 -0.02 0.00 2.79 0.00 0.00 35.95 39.71 1fa3 h PHE 11 CO -0.12 -0.44 0.14 1.15 -2.23 0.00 0.00 178.31 176.81 1fa3 h THR 12 N -0.46 1.24 -0.32 4.41 2.02 -1.38 -0.88 112.91 117.54 1fa3 h THR 12 Ca 0.08 -0.82 0.04 0.00 0.77 0.00 0.00 66.41 66.48 1fa3 h THR 12 Cb 0.59 0.78 -0.04 0.00 -1.74 0.00 0.00 68.15 67.74 1fa3 h THR 12 CO -0.36 0.30 0.08 1.56 0.37 0.00 0.00 175.52 177.48 1fa3 h GLN 13 N 0.73 0.20 -0.24 6.66 4.20 -0.50 0.98 115.11 127.13 1fa3 h GLN 13 Ca 0.17 -0.01 0.04 0.00 0.06 0.00 0.00 58.65 58.90 1fa3 h GLN 13 Cb 0.31 -0.04 -0.04 0.00 0.30 0.00 0.00 27.48 28.01 1fa3 h GLN 13 CO -0.00 0.13 0.01 -0.97 -0.67 0.00 0.00 178.83 177.33 1fa3 h ASN 14 N 0.20 -0.07 -0.50 1.46 -0.73 -0.13 0.19 115.58 116.01 1fa3 h ASN 14 Ca 0.15 0.05 0.05 0.00 1.87 0.00 0.00 56.30 58.41 1fa3 h ASN 14 Cb 0.14 0.08 -0.04 0.00 0.27 0.00 0.00 38.32 38.77 1fa3 h ASN 14 CO -0.17 -0.00 0.25 -0.07 -0.37 0.00 0.00 177.43 177.06 1fa3 h LEU 15 N 0.09 0.35 0.16 0.34 3.38 -0.81 0.13 115.31 118.95 1fa3 h LEU 15 Ca 0.11 0.03 0.01 0.00 0.09 0.00 0.00 57.88 58.12 1fa3 h LEU 15 Cb 0.13 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 40.83 1fa3 h LEU 15 CO -0.18 0.24 -0.22 1.23 0.09 0.00 0.00 178.44 179.60 1fa3 h GLY 16 N 0.48 -0.44 0.27 0.83 0.00 -0.09 0.11 103.07 104.23 1fa3 h GLY 16 Ca 0.22 0.25 0.09 0.00 0.00 0.00 0.00 47.33 47.89 1fa3 h GLY 16 CO -0.16 -0.20 0.02 1.70 0.00 0.00 0.00 176.54 177.89 1fa3 h LYS 17 N -0.44 0.13 -0.25 4.80 3.11 -0.36 0.17 116.57 123.72 1fa3 h LYS 17 Ca 0.01 -0.01 0.04 0.00 -2.81 0.00 0.00 60.65 57.89 1fa3 h LYS 17 Cb 0.44 -0.03 -0.04 0.00 -1.00 0.00 0.00 32.23 31.60 1fa3 h LYS 17 CO -0.09 0.09 0.02 0.35 -2.81 0.00 0.00 179.45 177.00 1fa3 h PHE 18 N 0.13 0.02 -0.27 1.91 3.57 -0.33 0.33 116.94 122.31 1fa3 h PHE 18 Ca 0.23 0.02 0.04 0.00 3.53 0.00 0.00 57.97 61.79 1fa3 h PHE 18 Cb 0.34 0.03 -0.03 0.00 2.79 0.00 0.00 35.95 39.07 1fa3 h PHE 18 CO -0.28 -0.02 0.06 0.00 -2.23 0.00 0.00 178.31 175.84 1fa3 h ALA 19 N 1.21 0.28 -0.32 2.41 0.00 -0.04 0.17 119.26 122.98 1fa3 h ALA 19 Ca 0.12 0.05 0.03 0.00 0.00 0.00 0.00 54.91 55.11 1fa3 h ALA 19 Cb 0.14 0.06 -0.03 0.00 0.00 0.00 0.00 17.79 17.96 1fa3 h ALA 19 CO -0.19 -0.35 0.14 0.28 0.00 0.00 0.00 179.25 179.12 1fa3 h VAL 20 N 0.16 0.95 -0.14 0.00 2.07 -0.61 -0.10 116.25 118.59 1fa3 h VAL 20 Ca 0.12 -0.10 -0.00 0.00 0.82 0.00 0.00 66.70 67.54 1fa3 h VAL 20 Cb 0.12 0.64 -0.01 0.00 -1.52 0.00 0.00 31.29 30.52 1fa3 h VAL 20 CO -0.16 0.05 0.08 -0.78 0.02 0.00 0.00 177.57 176.78 1fa3 h ASP 21 N 0.29 0.17 -0.44 0.57 3.58 0.34 0.22 116.42 121.15 1fa3 h ASP 21 Ca 0.14 -0.06 -0.05 0.00 0.42 0.00 0.00 57.03 57.48 1fa3 h ASP 21 Cb 0.08 -0.04 -0.02 0.00 1.72 0.00 0.00 39.33 41.07 1fa3 h ASP 21 CO -0.12 0.18 0.07 -0.08 -2.88 0.00 0.00 179.24 176.41 1fa3 h GLU 22 N 0.14 0.72 -0.18 0.28 4.81 -0.57 0.19 114.58 119.98 1fa3 h GLU 22 Ca 0.05 -0.19 0.01 0.00 -0.13 0.00 0.00 59.36 59.10 1fa3 h GLU 22 Cb 0.04 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.32 1fa3 h GLU 22 CO -0.01 0.75 0.08 1.49 -0.73 0.00 0.00 179.01 180.59 1fa3 h GLU 23 N 0.58 0.17 -1.00 1.92 4.22 -0.81 -2.74 114.58 116.92 1fa3 h GLU 23 Ca 0.13 -0.01 0.12 0.00 0.08 0.00 0.00 59.36 59.69 1fa3 h GLU 23 Cb 0.37 -0.04 -0.08 0.00 0.50 0.00 0.00 28.75 29.50 1fa3 h GLU 23 CO 0.01 0.11 0.63 -0.91 -2.18 0.00 0.00 179.01 176.67 1fa3 h ASN 24 N 0.17 0.92 -1.02 1.04 2.35 -0.05 0.22 115.58 119.21 1fa3 h ASN 24 Ca 0.07 0.05 0.24 0.00 -0.55 0.00 0.00 56.30 56.12 1fa3 h ASN 24 Cb 0.03 -0.13 -0.10 0.00 0.05 0.00 0.00 38.32 38.16 1fa3 h ASN 24 CO -0.06 0.48 0.64 0.50 -1.65 0.00 0.00 177.43 177.34 1fa3 h LYS 25 N 0.98 0.49 0.03 0.81 1.63 -0.32 -2.70 116.57 117.49 1fa3 h LYS 25 Ca 0.50 -0.03 -0.27 0.00 -0.85 0.00 0.00 60.65 60.00 1fa3 h LYS 25 Cb 0.51 -0.11 -0.03 0.00 -0.60 0.00 0.00 32.23 32.00 1fa3 h LYS 25 CO -0.27 0.32 -1.48 -0.89 -3.45 0.00 0.00 179.45 173.69 1fa3 n ILE 26 N -4.71 1.60 -1.10 2.00 5.41 0.09 -5.02 119.36 117.64 1fa3 n ILE 26 Ca 0.25 -0.20 0.00 0.00 1.00 0.00 0.00 62.75 63.80 1fa3 n ILE 26 Cb 0.78 -1.96 0.00 0.00 -0.71 0.00 0.00 39.64 37.75 1fa3 n ILE 26 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1fa3 n GLY 27 N 1.57 0.96 0.37 7.39 0.00 0.53 -4.98 105.19 111.03 1fa3 n GLY 27 Ca -0.33 -0.55 0.07 0.00 0.00 0.00 0.00 46.02 45.21 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 0.00 0.88 -1.00 1.61 4.20 -1.89 0.56 115.11 119.47 1fa3 h GLN 28 Ca 0.00 -0.05 -0.58 0.00 0.06 0.00 0.00 58.65 58.08 1fa3 h GLN 28 Cb 0.50 -0.20 -0.41 0.00 0.30 0.00 0.00 27.48 27.67 1fa3 h GLN 28 CO 0.00 0.58 -0.59 0.66 -0.67 0.00 0.00 178.83 178.81 1fa3 n TYR 29 N -4.53 2.96 -4.68 2.96 4.01 -1.26 -5.09 117.16 111.53 1fa3 n TYR 29 Ca 0.15 -2.51 0.00 0.00 -0.16 0.00 0.00 57.90 55.38 1fa3 n TYR 29 Cb 0.30 -0.40 0.00 0.00 -0.31 0.00 0.00 39.34 38.93 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 -0.67 1.38 3.47 2.72 0.00 0.19 -4.51 105.19 107.78 1fa3 n GLY 30 Ca 0.45 -0.55 -0.39 0.00 0.00 0.00 0.00 46.02 45.52 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 3.37 -0.09 1.61 0.52 -1.26 -4.38 118.95 118.71 1fa3 s ARG 31 Ca 0.00 -0.71 -0.00 0.00 -0.52 0.00 0.00 55.73 54.50 1fa3 s ARG 31 Cb 0.00 -3.67 -0.03 0.00 0.52 0.00 0.00 34.95 31.77 1fa3 s ARG 31 CO 0.00 -0.45 -0.07 -0.51 0.02 0.00 0.00 175.30 174.29 1fa3 s LEU 32 N 1.65 3.13 -0.03 2.53 1.02 -1.26 -5.06 118.68 120.66 1fa3 s LEU 32 Ca 0.05 -0.08 -0.24 0.00 0.02 0.00 0.00 54.13 53.89 1fa3 s LEU 32 Cb -0.17 -1.70 -0.04 0.00 0.02 0.00 0.00 46.19 44.30 1fa3 s LEU 32 CO 0.08 0.30 0.72 -0.89 0.02 0.00 0.00 176.35 176.58 1fa3 s THR 33 N -0.46 4.96 0.30 5.49 2.01 -1.26 -4.85 115.64 121.83 1fa3 s THR 33 Ca 0.07 1.50 -0.30 0.00 0.31 0.00 0.00 61.69 63.27 1fa3 s THR 33 Cb -0.12 -4.06 -0.11 0.00 0.01 0.00 0.00 72.50 68.22 1fa3 s THR 33 CO 0.02 0.29 1.60 0.12 -0.69 0.00 0.00 174.62 175.96 1fa3 s PHE 34 N 0.53 2.71 -0.06 4.92 2.19 -1.26 0.12 117.98 127.13 1fa3 s PHE 34 Ca 0.38 0.78 -0.08 0.00 0.33 0.00 0.00 56.93 58.35 1fa3 s PHE 34 Cb -0.19 -4.09 -0.03 0.00 -1.31 0.00 0.00 43.02 37.41 1fa3 s PHE 34 CO 0.20 -3.65 -0.15 0.09 1.83 0.00 0.00 175.22 173.54 1fa3 n ASN 35 N 2.03 1.02 -3.52 6.13 4.13 -0.07 -4.79 115.26 120.20 1fa3 n ASN 35 Ca 0.08 0.17 -0.09 0.00 1.68 0.00 0.00 54.58 56.42 1fa3 n ASN 35 Cb 0.37 -0.52 -0.02 0.00 -1.54 0.00 0.00 39.78 38.08 1fa3 n ASN 35 CO 0.00 0.00 0.00 -1.59 0.28 0.00 0.00 177.26 175.95 1fa3 s LYS 36 N -1.99 0.98 -0.03 3.52 -2.85 -1.05 -5.03 119.74 113.30 1fa3 s LYS 36 Ca -0.12 -0.39 -0.03 0.00 -1.00 0.00 0.00 55.97 54.43 1fa3 s LYS 36 Cb 0.02 0.43 -0.04 0.00 -2.06 0.00 0.00 37.83 36.18 1fa3 s LYS 36 CO 0.18 -0.43 0.13 0.54 0.10 0.00 0.00 175.35 175.87 1fa3 s VAL 37 N -3.29 5.14 0.09 1.79 0.11 -1.26 -0.44 120.40 122.54 1fa3 s VAL 37 Ca 0.05 -0.18 -0.09 0.00 -2.93 0.00 0.00 61.98 58.83 1fa3 s VAL 37 Cb -0.01 -3.34 -0.00 0.00 -1.53 0.00 0.00 36.38 31.50 1fa3 s VAL 37 CO -0.08 0.40 0.20 0.27 -3.33 0.00 0.00 175.10 172.56 1fa3 s ILE 38 N -1.20 0.14 0.71 7.04 -0.00 -0.91 -4.95 121.20 122.03 1fa3 s ILE 38 Ca 0.23 -1.16 -0.16 0.00 -0.00 0.00 0.00 60.65 59.56 1fa3 s ILE 38 Cb -0.12 -1.33 0.03 0.00 -0.00 0.00 0.00 42.46 41.03 1fa3 s ILE 38 CO 0.13 -0.64 1.24 0.00 -0.00 0.00 0.00 174.94 175.67 1fa3 s ARG 39 N -3.86 2.21 0.56 0.37 1.70 -1.26 -3.78 118.95 114.90 1fa3 s ARG 39 Ca 0.05 1.87 -0.17 0.00 -0.47 0.00 0.00 55.73 57.01 1fa3 s ARG 39 Cb 0.05 -1.83 -0.05 0.00 -0.57 0.00 0.00 34.95 32.55 1fa3 s ARG 39 CO -0.11 -1.81 1.04 -1.25 -1.08 0.00 0.00 175.30 172.09 1fa3 s PRO 40 N -3.75 3.52 -0.28 3.89 0.04 -1.26 -4.82 135.00 132.34 1fa3 s PRO 40 Ca 0.77 1.19 -0.04 0.00 0.04 0.00 0.00 61.00 62.96 1fa3 s PRO 40 Cb -0.32 -2.06 0.10 0.00 0.04 0.00 0.00 34.50 32.26 1fa3 s PRO 40 CO 0.44 -0.64 0.15 0.00 0.04 0.00 0.00 177.00 176.99 1fa3 s MET 42 N 2.14 2.18 0.05 0.00 -1.94 0.29 -0.49 119.30 121.53 1fa3 s MET 42 Ca 0.09 -1.24 0.00 0.00 -1.71 0.00 0.00 55.69 52.84 1fa3 s MET 42 Cb -0.16 -2.22 -0.03 0.00 2.01 0.00 0.00 34.83 34.44 1fa3 s MET 42 CO -0.35 0.43 -0.05 -1.59 -0.01 0.00 0.00 175.02 173.46 1fa3 s LYS 43 N -2.94 0.54 0.11 2.03 -2.85 -0.15 -0.45 119.74 116.03 1fa3 s LYS 43 Ca 0.26 -0.95 -0.12 0.00 -1.00 0.00 0.00 55.97 54.16 1fa3 s LYS 43 Cb -0.09 -0.00 0.02 0.00 -2.06 0.00 0.00 37.83 35.69 1fa3 s LYS 43 CO 0.17 -0.04 0.29 0.21 0.10 0.00 0.00 175.35 176.08 1fa3 s LYS 44 N -2.63 0.95 0.16 1.78 2.36 -0.21 -1.82 119.74 120.33 1fa3 s LYS 44 Ca -0.03 -0.84 -0.25 0.00 -2.55 0.00 0.00 55.97 52.29 1fa3 s LYS 44 Cb -0.02 0.40 -0.08 0.00 -1.05 0.00 0.00 37.83 37.08 1fa3 s LYS 44 CO -0.04 -0.34 0.78 0.99 1.55 0.00 0.00 175.35 178.29 1fa3 s THR 45 N -3.83 4.39 -0.09 3.43 2.01 0.54 -0.34 115.64 121.75 1fa3 s THR 45 Ca 0.04 1.71 -0.00 0.00 0.31 0.00 0.00 61.69 63.74 1fa3 s THR 45 Cb 0.03 -4.14 -0.03 0.00 0.01 0.00 0.00 72.50 68.37 1fa3 s THR 45 CO -0.11 0.51 -0.06 -0.63 -0.69 0.00 0.00 174.62 173.64 1fa3 s ILE 46 N -1.06 3.75 0.13 1.82 1.09 0.42 -4.81 121.20 122.54 1fa3 s ILE 46 Ca 0.36 -0.44 -0.25 0.00 -1.10 0.00 0.00 60.65 59.22 1fa3 s ILE 46 Cb -0.23 -2.57 0.08 0.00 -1.06 0.00 0.00 42.46 38.68 1fa3 s ILE 46 CO 0.26 0.57 1.07 -0.72 -0.10 0.00 0.00 174.94 176.02 1fa3 s TYR 47 N -0.47 -0.02 0.00 3.97 1.13 -1.26 -0.69 117.35 120.00 1fa3 s TYR 47 Ca 0.07 -0.28 0.00 0.00 -1.41 0.00 0.00 57.07 55.45 1fa3 s TYR 47 Cb -0.12 0.64 0.00 0.00 -1.10 0.00 0.00 41.96 41.38 1fa3 s TYR 47 CO 0.02 -0.74 0.00 -0.85 -2.51 0.00 0.00 175.55 171.47 1fa3 n GLU 48 N -0.60 3.56 0.00 -3.49 0.28 -1.22 -4.91 120.64 114.25 1fa3 n GLU 48 Ca -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.96 1fa3 n GLU 48 Cb 0.60 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.47 1fa3 n GLU 48 CO 0.00 0.00 0.00 -1.71 -0.16 0.00 0.00 177.13 175.26 1fa3 n ASN 49 N 0.00 0.00 -3.88 -1.84 2.85 -1.26 -4.67 115.26 106.46 1fa3 n ASN 49 Ca 0.00 0.00 -0.39 0.00 -0.11 0.00 0.00 54.58 54.08 1fa3 n ASN 49 Cb 0.00 0.28 -0.07 0.00 1.24 0.00 0.00 39.78 41.23 1fa3 n ASN 49 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 1fa3 n GLU 50 N -2.06 1.26 0.00 1.20 1.02 -1.26 -3.68 120.64 117.12 1fa3 n GLU 50 Ca 0.00 -1.87 0.00 0.00 -0.02 0.00 0.00 57.16 55.27 1fa3 n GLU 50 Cb 0.00 -3.10 0.00 0.00 -0.02 0.00 0.00 31.44 28.32 1fa3 n GLU 50 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1fa3 n GLY 51 N 4.96 -1.37 2.91 0.62 0.00 -1.26 -5.09 105.19 105.96 1fa3 n GLY 51 Ca 0.48 0.46 -0.12 0.00 0.00 0.00 0.00 46.02 46.84 1fa3 n GLY 51 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1fa3 s PHE 52 N 0.00 -0.03 -0.53 1.61 0.08 -1.24 -5.10 117.98 112.77 1fa3 s PHE 52 Ca 0.00 0.08 -0.26 0.00 0.12 0.00 0.00 56.93 56.87 1fa3 s PHE 52 Cb 0.00 0.01 -0.04 0.00 -0.57 0.00 0.00 43.02 42.41 1fa3 s PHE 52 CO 0.00 -0.03 2.13 -0.98 -0.10 0.00 0.00 175.22 176.25 1fa3 s ARG 53 N -0.03 2.40 -0.04 0.44 1.70 -1.26 -4.48 118.95 117.68 1fa3 s ARG 53 Ca -0.01 1.06 -0.01 0.00 -0.47 0.00 0.00 55.73 56.31 1fa3 s ARG 53 Cb -0.01 -4.48 0.03 0.00 -0.57 0.00 0.00 34.95 29.93 1fa3 s ARG 53 CO 0.00 -2.96 0.03 -2.00 -1.08 0.00 0.00 175.30 169.29 1fa3 s GLU 54 N 7.58 0.12 0.22 3.89 2.12 -1.26 -5.08 118.70 126.28 1fa3 s GLU 54 Ca 0.83 0.21 -0.31 0.00 0.36 0.00 0.00 54.97 56.06 1fa3 s GLU 54 Cb -0.16 -0.49 -0.10 0.00 0.26 0.00 0.00 34.13 33.64 1fa3 s GLU 54 CO 0.24 -0.23 1.53 0.42 -0.54 0.00 0.00 175.26 176.69 1fa3 s ILE 55 N 1.54 2.51 -0.06 -3.70 1.01 -1.26 -3.39 121.20 117.84 1fa3 s ILE 55 Ca -0.03 0.40 0.07 0.00 0.00 0.00 0.00 60.65 61.09 1fa3 s ILE 55 Cb -0.13 -3.25 -0.10 0.00 0.01 0.00 0.00 42.46 38.99 1fa3 s ILE 55 CO -0.03 0.05 0.06 0.29 0.00 0.00 0.00 174.94 175.31 1fa3 n LYS 56 N 3.08 2.16 -0.09 2.79 5.02 -0.49 -4.98 118.16 125.65 1fa3 n LYS 56 Ca 0.10 -0.02 0.00 0.00 -2.02 0.00 0.00 58.31 56.37 1fa3 n LYS 56 Cb 0.39 -1.19 0.00 0.00 -0.02 0.00 0.00 35.03 34.21 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 2.42 0.90 3.22 0.72 0.00 0.13 -0.36 105.19 112.22 1fa3 n GLY 57 Ca -0.09 -0.62 -0.09 0.00 0.00 0.00 0.00 46.02 45.22 1fa3 n GLY 57 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1fa3 s TYR 58 N -2.12 0.51 0.06 1.61 2.02 0.37 -0.43 117.35 119.36 1fa3 s TYR 58 Ca 0.00 -0.92 0.08 0.00 -0.37 0.00 0.00 57.07 55.87 1fa3 s TYR 58 Cb 0.00 -0.23 -0.03 0.00 -0.40 0.00 0.00 41.96 41.30 1fa3 s TYR 58 CO 0.00 -0.58 -0.23 -1.83 -1.57 0.00 0.00 175.55 171.34 1fa3 s GLU 59 N -3.97 1.51 -0.01 -0.62 -1.05 0.54 -0.55 118.70 114.54 1fa3 s GLU 59 Ca 0.16 -1.07 0.08 0.00 -0.15 0.00 0.00 54.97 53.99 1fa3 s GLU 59 Cb 0.06 -1.70 -0.02 0.00 -0.44 0.00 0.00 34.13 32.03 1fa3 s GLU 59 CO -0.03 0.43 -0.24 0.71 0.95 0.00 0.00 175.26 177.08 1fa3 s TYR 60 N -0.87 2.18 -0.13 4.83 1.51 0.72 -1.05 117.35 124.54 1fa3 s TYR 60 Ca 0.10 -0.41 -0.03 0.00 -1.01 0.00 0.00 57.07 55.72 1fa3 s TYR 60 Cb -0.09 -1.39 0.05 0.00 -0.11 0.00 0.00 41.96 40.41 1fa3 s TYR 60 CO 0.03 -0.02 0.04 -1.14 -1.11 0.00 0.00 175.55 173.34 1fa3 s GLN 61 N -0.62 0.41 0.15 -0.62 0.74 0.41 -0.71 119.66 119.42 1fa3 s GLN 61 Ca 0.09 -0.09 -0.12 0.00 0.05 0.00 0.00 55.36 55.29 1fa3 s GLN 61 Cb -0.09 -1.51 0.01 0.00 1.10 0.00 0.00 33.01 32.51 1fa3 s GLN 61 CO -0.01 -0.51 0.35 -0.48 -0.55 0.00 0.00 175.29 174.09 1fa3 s LEU 62 N 2.00 0.71 -0.11 3.68 2.34 -0.19 -0.55 118.68 126.56 1fa3 s LEU 62 Ca 0.02 -0.63 -0.05 0.00 0.06 0.00 0.00 54.13 53.54 1fa3 s LEU 62 Cb -0.15 1.53 -0.04 0.00 -0.56 0.00 0.00 46.19 46.97 1fa3 s LEU 62 CO -0.07 -0.90 0.08 -0.31 -1.06 0.00 0.00 176.35 174.09 1fa3 s TYR 63 N -3.89 3.39 -0.03 3.48 1.51 -1.07 -0.51 117.35 120.23 1fa3 s TYR 63 Ca 0.10 0.36 0.05 0.00 -1.01 0.00 0.00 57.07 56.56 1fa3 s TYR 63 Cb 0.02 -1.89 -0.01 0.00 -0.11 0.00 0.00 41.96 39.98 1fa3 s TYR 63 CO -0.05 0.58 -0.17 0.08 -1.11 0.00 0.00 175.55 174.88 1fa3 s VAL 64 N -0.86 1.38 -0.22 0.71 1.01 0.05 -2.14 120.40 120.33 1fa3 s VAL 64 Ca 0.13 -0.72 -0.16 0.00 0.00 0.00 0.00 61.98 61.24 1fa3 s VAL 64 Cb -0.12 -1.17 -0.04 0.00 0.00 0.00 0.00 36.38 35.05 1fa3 s VAL 64 CO 0.03 0.40 0.40 -0.31 0.00 0.00 0.00 175.10 175.62 1fa3 s TYR 65 N -0.15 3.35 -0.09 5.22 2.02 0.42 -0.80 117.35 127.31 1fa3 s TYR 65 Ca 0.01 0.59 -0.00 0.00 -0.37 0.00 0.00 57.07 57.29 1fa3 s TYR 65 Cb -0.09 -2.55 0.02 0.00 -0.40 0.00 0.00 41.96 38.95 1fa3 s TYR 65 CO 0.01 -0.06 -0.05 0.00 -1.57 0.00 0.00 175.55 173.87 1fa3 s ALA 66 N 1.49 1.11 0.00 3.71 0.00 0.18 -0.89 121.76 127.36 1fa3 s ALA 66 Ca 0.19 -0.39 0.00 0.00 0.00 0.00 0.00 51.96 51.75 1fa3 s ALA 66 Cb -0.15 -0.82 0.00 0.00 0.00 0.00 0.00 23.12 22.15 1fa3 s ALA 66 CO 0.08 -0.38 0.00 0.45 0.00 0.00 0.00 175.76 175.92 1fa3 n SER 67 N 4.89 0.00 -0.01 0.00 2.88 0.12 -0.72 113.62 120.78 1fa3 n SER 67 Ca -0.12 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.42 1fa3 n SER 67 Cb 0.50 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.96 1fa3 n SER 67 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1fa3 n ASP 68 N 2.37 0.00 -4.39 -3.46 8.00 -1.26 -4.94 116.55 112.87 1fa3 n ASP 68 Ca 0.00 -0.34 -0.33 0.00 0.71 0.00 0.00 54.79 54.83 1fa3 n ASP 68 Cb 0.00 0.00 -0.14 0.00 -0.02 0.00 0.00 41.12 40.96 1fa3 n ASP 68 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 1fa3 s LYS 69 N 0.00 3.34 -0.19 -1.24 -0.14 0.10 -5.10 119.74 116.51 1fa3 s LYS 69 Ca 0.00 -0.67 -0.22 0.00 -1.36 0.00 0.00 55.97 53.72 1fa3 s LYS 69 Cb 0.00 -2.63 -0.02 0.00 -1.68 0.00 0.00 37.83 33.50 1fa3 s LYS 69 CO 0.00 0.25 0.68 -1.17 -0.76 0.00 0.00 175.35 174.35 1fa3 s LEU 70 N 0.26 4.15 0.12 3.17 0.20 -1.26 -0.65 118.68 124.68 1fa3 s LEU 70 Ca -0.09 0.92 0.03 0.00 0.69 0.00 0.00 54.13 55.68 1fa3 s LEU 70 Cb -0.15 -2.98 -0.04 0.00 -0.43 0.00 0.00 46.19 42.59 1fa3 s LEU 70 CO 0.05 -0.31 -0.09 0.72 -0.29 0.00 0.00 176.35 176.44 1fa3 s PHE 71 N 1.97 1.10 -0.02 5.38 -0.12 0.02 -0.62 117.98 125.70 1fa3 s PHE 71 Ca 0.31 -0.80 -0.18 0.00 -0.05 0.00 0.00 56.93 56.22 1fa3 s PHE 71 Cb -0.16 -0.59 -0.05 0.00 -0.63 0.00 0.00 43.02 41.59 1fa3 s PHE 71 CO 0.11 -0.01 0.49 0.50 -0.05 0.00 0.00 175.22 176.26 1fa3 s ARG 72 N -3.62 4.16 -0.05 1.99 3.52 0.68 -0.77 118.95 124.85 1fa3 s ARG 72 Ca 0.13 0.54 0.05 0.00 -0.13 0.00 0.00 55.73 56.32 1fa3 s ARG 72 Cb 0.03 -3.30 -0.01 0.00 -1.56 0.00 0.00 34.95 30.11 1fa3 s ARG 72 CO -0.01 0.49 -0.20 0.00 -0.81 0.00 0.00 175.30 174.76 1fa3 s ALA 73 N -0.50 1.79 -0.11 6.12 0.00 0.33 -0.66 121.76 128.72 1fa3 s ALA 73 Ca 0.27 -0.84 0.02 0.00 0.00 0.00 0.00 51.96 51.41 1fa3 s ALA 73 Cb -0.17 -0.57 -0.01 0.00 0.00 0.00 0.00 23.12 22.37 1fa3 s ALA 73 CO 0.14 0.33 -0.18 0.34 0.00 0.00 0.00 175.76 176.39 1fa3 s ASP 74 N -0.04 3.57 -0.03 0.00 -1.08 0.15 -1.02 116.67 118.22 1fa3 s ASP 74 Ca -0.04 -0.43 0.03 0.00 -0.52 0.00 0.00 52.55 51.59 1fa3 s ASP 74 Cb -0.12 -1.47 -0.00 0.00 -1.46 0.00 0.00 42.92 39.86 1fa3 s ASP 74 CO 0.03 0.17 -0.12 -0.63 0.52 0.00 0.00 175.17 175.14 1fa3 s ILE 75 N 0.29 1.04 0.10 4.11 1.09 0.12 0.27 121.20 128.21 1fa3 s ILE 75 Ca -0.14 -0.52 0.02 0.00 -1.10 0.00 0.00 60.65 58.92 1fa3 s ILE 75 Cb -0.17 -0.90 -0.04 0.00 -1.06 0.00 0.00 42.46 40.30 1fa3 s ILE 75 CO 0.07 0.31 0.15 -0.94 -0.10 0.00 0.00 174.94 174.42 1fa3 s SER 76 N 0.02 5.84 -0.14 3.58 1.04 0.45 -0.20 113.70 124.30 1fa3 s SER 76 Ca -0.01 0.07 0.00 0.00 0.48 0.00 0.00 55.95 56.49 1fa3 s SER 76 Cb -0.09 -1.65 0.02 0.00 0.10 0.00 0.00 66.02 64.40 1fa3 s SER 76 CO 0.01 0.14 -0.11 -0.70 0.98 0.00 0.00 173.24 173.56 1fa3 s GLU 77 N -2.63 1.96 -0.28 4.02 2.12 0.28 -0.53 118.70 123.64 1fa3 s GLU 77 Ca 0.32 -0.45 -0.19 0.00 0.36 0.00 0.00 54.97 55.01 1fa3 s GLU 77 Cb -0.12 -1.91 -0.02 0.00 0.26 0.00 0.00 34.13 32.34 1fa3 s GLU 77 CO 0.25 -0.26 0.57 0.34 -0.54 0.00 0.00 175.26 175.61 1fa3 s ASP 78 N 1.58 6.46 0.14 -1.70 2.15 -0.05 -0.48 116.67 124.77 1fa3 s ASP 78 Ca 0.05 0.48 -0.17 0.00 0.43 0.00 0.00 52.55 53.33 1fa3 s ASP 78 Cb -0.13 -2.30 -0.01 0.00 -0.30 0.00 0.00 42.92 40.17 1fa3 s ASP 78 CO -0.10 -0.37 1.78 0.22 -0.17 0.00 0.00 175.17 176.53 1fa3 h TYR 79 N 8.08 0.45 -0.04 -5.34 3.20 -1.00 0.26 116.97 122.58 1fa3 h TYR 79 Ca -0.28 0.00 -0.00 0.00 3.14 0.00 0.00 58.73 61.59 1fa3 h TYR 79 Cb 1.13 -0.15 -0.00 0.00 1.54 0.00 0.00 36.73 39.25 1fa3 h TYR 79 CO 0.75 0.31 0.01 0.87 -1.64 0.00 0.00 178.16 178.47 1fa3 h LYS 80 N 0.45 0.06 -0.01 1.82 1.57 -1.94 -2.80 116.57 115.73 1fa3 h LYS 80 Ca 0.12 -0.01 -0.12 0.00 -1.87 0.00 0.00 60.65 58.77 1fa3 h LYS 80 Cb -0.01 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.27 1fa3 h LYS 80 CO -0.02 0.23 -0.56 1.15 -0.57 0.00 0.00 179.45 179.67 1fa3 h THR 81 N -0.12 1.40 -5.95 -0.16 2.02 -1.90 -3.47 112.91 104.74 1fa3 h THR 81 Ca 0.01 -1.93 -0.41 0.00 0.77 0.00 0.00 66.41 64.86 1fa3 h THR 81 Cb 0.19 2.03 0.10 0.00 -1.74 0.00 0.00 68.15 68.73 1fa3 h THR 81 CO -0.00 0.55 -0.72 -1.14 0.37 0.00 0.00 175.52 174.58 1fa3 n ARG 82 N -3.87 -7.06 -4.17 6.66 0.63 0.90 -5.01 116.66 104.73 1fa3 n ARG 82 Ca -0.01 0.76 -0.18 0.00 -0.92 0.00 0.00 57.85 57.51 1fa3 n ARG 82 Cb 0.57 -5.75 -0.12 0.00 0.45 0.00 0.00 32.46 27.61 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 -3.51 0.85 0.38 5.14 0.00 -1.18 -4.98 107.32 104.01 1fa3 s GLY 83 Ca 0.50 -1.02 0.08 0.00 0.00 0.00 0.00 44.72 44.28 1fa3 s GLY 83 CO 0.76 -1.05 -0.04 0.50 0.00 0.00 0.00 173.10 173.27 1fa3 s ARG 84 N -1.88 1.88 -0.09 2.90 0.52 -1.26 -0.87 118.95 120.16 1fa3 s ARG 84 Ca -0.01 -2.02 -0.27 0.00 -0.52 0.00 0.00 55.73 52.91 1fa3 s ARG 84 Cb -0.09 -1.64 0.06 0.00 0.52 0.00 0.00 34.95 33.81 1fa3 s ARG 84 CO 0.02 0.03 0.62 -1.59 0.02 0.00 0.00 175.30 174.40 1fa3 s LYS 85 N -3.67 0.94 -0.26 3.54 0.00 0.31 -4.97 119.74 115.62 1fa3 s LYS 85 Ca 0.34 0.35 -0.30 0.00 0.00 0.00 0.00 55.97 56.35 1fa3 s LYS 85 Cb 0.07 0.44 -0.07 0.00 0.00 0.00 0.00 37.83 38.27 1fa3 s LYS 85 CO 0.17 -0.25 2.22 -0.11 0.00 0.00 0.00 175.35 177.38 1fa3 n LEU 86 N 1.38 2.92 0.05 2.77 7.94 -1.26 -0.41 117.00 130.39 1fa3 n LEU 86 Ca -0.18 0.25 -0.11 0.00 -1.11 0.00 0.00 56.01 54.86 1fa3 n LEU 86 Cb 0.56 -1.47 -0.08 0.00 0.53 0.00 0.00 43.42 42.97 1fa3 n LEU 86 CO 0.19 -0.72 0.39 0.25 -1.11 0.00 0.00 177.39 176.40 1fa3 h LEU 87 N 14.39 -0.19 -7.59 -1.96 6.46 -0.50 -3.47 115.31 122.45 1fa3 h LEU 87 Ca -0.37 -0.35 -0.09 0.00 -0.12 0.00 0.00 57.88 56.96 1fa3 h LEU 87 Cb 1.26 0.05 -0.16 0.00 -0.73 0.00 0.00 40.66 41.09 1fa3 h LEU 87 CO 0.98 0.37 -0.25 -0.13 -0.62 0.00 0.00 178.44 178.78 1fa3 s ARG 88 N -3.40 0.85 -0.12 1.25 3.00 -0.80 -5.00 118.95 114.74 1fa3 s ARG 88 Ca -0.12 -0.64 0.03 0.00 0.00 0.00 0.00 55.73 55.00 1fa3 s ARG 88 Cb 0.00 0.37 0.01 0.00 0.00 0.00 0.00 34.95 35.33 1fa3 s ARG 88 CO 0.47 -0.28 -0.22 0.12 0.00 0.00 0.00 175.30 175.39 1fa3 s PHE 89 N -3.03 2.49 0.06 -0.53 2.19 -1.26 -0.67 117.98 117.23 1fa3 s PHE 89 Ca -0.02 -1.14 0.01 0.00 0.33 0.00 0.00 56.93 56.11 1fa3 s PHE 89 Cb 0.01 -1.69 -0.03 0.00 -1.31 0.00 0.00 43.02 39.99 1fa3 s PHE 89 CO -0.06 -0.50 -0.06 -0.80 1.83 0.00 0.00 175.22 175.62 1fa3 s ASN 90 N 0.63 0.81 0.00 6.13 -0.87 0.16 -5.02 114.94 116.79 1fa3 s ASN 90 Ca -0.12 -0.79 0.00 0.00 -1.57 0.00 0.00 52.86 50.38 1fa3 s ASN 90 Cb -0.16 0.10 0.00 0.00 -0.02 0.00 0.00 41.25 41.16 1fa3 s ASN 90 CO 0.03 -0.38 0.00 0.61 -2.57 0.00 0.00 177.10 174.79 1fa3 n GLY 91 N 0.69 -1.78 3.73 0.66 0.00 -1.26 -0.23 105.19 107.00 1fa3 n GLY 91 Ca -0.17 -1.89 -0.31 0.00 0.00 0.00 0.00 46.02 43.64 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 0.00 1.81 -0.01 1.61 0.04 -1.26 -4.97 135.00 132.22 1fa3 s PRO 92 Ca 0.00 1.34 0.01 0.00 0.04 0.00 0.00 61.00 62.39 1fa3 s PRO 92 Cb 0.00 -1.83 0.00 0.00 0.04 0.00 0.00 34.50 32.71 1fa3 s PRO 92 CO 0.00 -2.00 -0.04 0.14 0.04 0.00 0.00 177.00 175.13 1fa3 s VAL 93 N -2.76 0.38 0.64 -0.36 -7.23 0.21 -4.97 120.40 106.32 1fa3 s VAL 93 Ca 0.64 -0.16 -0.13 0.00 -1.81 0.00 0.00 61.98 60.52 1fa3 s VAL 93 Cb -0.20 -0.36 -0.02 0.00 0.56 0.00 0.00 36.38 36.37 1fa3 s VAL 93 CO 0.56 0.13 1.05 -2.16 -0.31 0.00 0.00 175.10 174.37 1fa3 s PRO 94 N 0.20 3.20 0.66 4.82 0.04 -1.26 -4.30 135.00 138.36 1fa3 s PRO 94 Ca -0.02 1.04 -0.16 0.00 0.04 0.00 0.00 61.00 61.90 1fa3 s PRO 94 Cb -0.06 -2.02 0.00 0.00 0.04 0.00 0.00 34.50 32.46 1fa3 s PRO 94 CO -0.00 -0.89 1.14 -1.25 0.04 0.00 0.00 177.00 176.03 1fa3 s PRO 95 N -4.61 2.71 0.00 0.56 0.04 -1.26 -5.10 135.00 127.34 1fa3 s PRO 95 Ca 0.60 1.51 0.12 0.00 0.04 0.00 0.00 61.00 63.27 1fa3 s PRO 95 Cb -0.14 -1.93 0.69 0.00 0.04 0.00 0.00 34.50 33.16 1fa3 s PRO 95 CO 0.46 -1.34 1.12 -0.35 0.04 0.00 0.00 177.00 176.93