#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 0.00 -2.14 1.61 -0.58 -1.26 -4.99 120.64 113.27 1fa3 n GLU 2 Ca 0.00 0.00 -0.42 0.00 -0.42 0.00 0.00 57.16 56.32 1fa3 n GLU 2 Cb 0.00 0.00 -0.03 0.00 -0.57 0.00 0.00 31.44 30.84 1fa3 n GLU 2 CO 0.00 0.00 0.00 -1.58 -0.48 0.00 0.00 177.13 175.07 1fa3 s TRP 3 N 0.00 2.37 0.02 -0.32 0.23 -1.26 -4.26 118.94 115.72 1fa3 s TRP 3 Ca 0.00 0.51 -0.12 0.00 -2.03 0.00 0.00 56.10 54.46 1fa3 s TRP 3 Cb 0.00 -3.77 0.01 0.00 0.03 0.00 0.00 33.47 29.74 1fa3 s TRP 3 CO 0.00 -3.08 0.26 -2.00 0.96 0.00 0.00 176.95 173.10 1fa3 s GLU 4 N 3.53 0.70 0.21 4.98 2.56 -0.73 -4.99 118.70 124.96 1fa3 s GLU 4 Ca 0.67 -0.43 -0.30 0.00 0.00 0.00 0.00 54.97 54.91 1fa3 s GLU 4 Cb -0.30 0.30 -0.08 0.00 2.00 0.00 0.00 34.13 36.05 1fa3 s GLU 4 CO 0.25 -0.21 1.02 0.42 -0.56 0.00 0.00 175.26 176.19 1fa3 s ILE 5 N -2.06 3.94 0.18 -3.70 1.01 -1.26 -0.51 121.20 118.79 1fa3 s ILE 5 Ca -0.09 1.82 0.04 0.00 0.00 0.00 0.00 60.65 62.42 1fa3 s ILE 5 Cb -0.03 -4.16 -0.04 0.00 0.01 0.00 0.00 42.46 38.25 1fa3 s ILE 5 CO -0.01 0.38 0.22 0.27 0.00 0.00 0.00 174.94 175.80 1fa3 s ILE 6 N -0.74 4.85 0.15 2.92 -4.36 0.38 -4.92 121.20 119.47 1fa3 s ILE 6 Ca 0.45 -0.97 -0.31 0.00 -0.26 0.00 0.00 60.65 59.56 1fa3 s ILE 6 Cb -0.28 -3.51 -0.08 0.00 1.25 0.00 0.00 42.46 39.83 1fa3 s ILE 6 CO 0.35 -0.15 1.38 -1.81 0.24 0.00 0.00 174.94 174.95 1fa3 s ASP 7 N -3.32 6.82 0.60 4.36 1.11 -1.26 -4.86 116.67 120.12 1fa3 s ASP 7 Ca 0.33 2.38 -0.16 0.00 0.18 0.00 0.00 52.55 55.28 1fa3 s ASP 7 Cb -0.10 -2.59 -0.03 0.00 1.07 0.00 0.00 42.92 41.26 1fa3 s ASP 7 CO 0.26 -0.63 1.07 0.27 1.18 0.00 0.00 175.17 177.31 1fa3 s ILE 8 N 0.79 3.68 -5.00 0.77 -4.36 -1.26 -4.61 121.20 111.22 1fa3 s ILE 8 Ca 0.63 0.82 0.00 0.00 -0.26 0.00 0.00 60.65 61.83 1fa3 s ILE 8 Cb -0.37 -3.33 0.00 0.00 1.25 0.00 0.00 42.46 40.00 1fa3 s ILE 8 CO 0.33 -0.45 0.00 0.61 0.24 0.00 0.00 174.94 175.67 1fa3 n GLY 9 N -0.82 -0.78 0.21 6.27 0.00 -1.26 -4.95 105.19 103.85 1fa3 n GLY 9 Ca 0.09 -1.58 -0.06 0.00 0.00 0.00 0.00 46.02 44.47 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 3.12 0.60 -0.06 1.61 0.13 -1.98 0.23 132.00 135.65 1fa3 h PRO 10 Ca 0.00 -0.04 0.04 0.00 -0.87 0.00 0.00 66.00 65.13 1fa3 h PRO 10 Cb 0.00 -0.14 -0.05 0.00 0.13 0.00 0.00 31.00 30.95 1fa3 h PRO 10 CO 0.00 0.40 -0.21 0.35 -0.23 0.00 0.00 178.00 178.31 1fa3 h PHE 11 N 0.62 -0.56 -0.45 1.56 3.57 -1.95 0.11 116.94 119.84 1fa3 h PHE 11 Ca 0.20 0.02 -0.13 0.00 3.53 0.00 0.00 57.97 61.59 1fa3 h PHE 11 Cb 0.00 0.26 -0.01 0.00 2.79 0.00 0.00 35.95 38.99 1fa3 h PHE 11 CO -0.06 -0.29 -0.24 1.15 -2.23 0.00 0.00 178.31 176.63 1fa3 h THR 12 N -0.31 1.27 0.09 4.41 2.02 -1.70 -1.70 112.91 116.99 1fa3 h THR 12 Ca 0.08 -1.40 0.02 0.00 0.77 0.00 0.00 66.41 65.88 1fa3 h THR 12 Cb 0.41 1.18 -0.05 0.00 -1.74 0.00 0.00 68.15 67.96 1fa3 h THR 12 CO -0.23 0.48 -0.38 1.56 0.37 0.00 0.00 175.52 177.32 1fa3 h GLN 13 N 0.80 -0.57 -0.65 6.66 4.20 -0.80 0.18 115.11 124.93 1fa3 h GLN 13 Ca 0.10 0.04 0.13 0.00 0.06 0.00 0.00 58.65 58.98 1fa3 h GLN 13 Cb 0.81 0.13 -0.12 0.00 0.30 0.00 0.00 27.48 28.59 1fa3 h GLN 13 CO 0.07 -0.38 -0.18 -0.97 -0.67 0.00 0.00 178.83 176.70 1fa3 h ASN 14 N -0.59 -0.66 0.04 1.46 -0.73 -0.03 0.67 115.58 115.74 1fa3 h ASN 14 Ca 0.03 0.20 -0.00 0.00 1.87 0.00 0.00 56.30 58.40 1fa3 h ASN 14 Cb 0.63 0.42 0.00 0.00 0.27 0.00 0.00 38.32 39.64 1fa3 h ASN 14 CO -0.24 -0.23 -0.02 -0.07 -0.37 0.00 0.00 177.43 176.50 1fa3 h LEU 15 N -0.01 -0.04 -2.45 0.34 3.38 -1.09 0.11 115.31 115.55 1fa3 h LEU 15 Ca 0.31 -0.09 -0.00 0.00 0.09 0.00 0.00 57.88 58.18 1fa3 h LEU 15 Cb 0.49 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.25 1fa3 h LEU 15 CO -0.68 0.07 -0.01 1.23 0.09 0.00 0.00 178.44 179.14 1fa3 h GLY 16 N -0.15 0.00 0.00 0.83 0.00 0.72 0.04 103.07 104.51 1fa3 h GLY 16 Ca -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.32 1fa3 h GLY 16 CO 0.01 0.00 -0.05 1.70 0.00 0.00 0.00 176.54 178.20 1fa3 h LYS 17 N 0.00 0.00 -0.86 4.80 3.11 0.87 -2.56 116.57 121.93 1fa3 h LYS 17 Ca -0.00 0.00 0.22 0.00 -2.81 0.00 0.00 60.65 58.06 1fa3 h LYS 17 Cb 0.02 0.00 -0.14 0.00 -1.00 0.00 0.00 32.23 31.11 1fa3 h LYS 17 CO 0.00 0.52 0.15 0.35 -2.81 0.00 0.00 179.45 177.66 1fa3 h PHE 18 N -1.00 0.20 0.08 1.91 3.57 -0.63 0.39 116.94 121.47 1fa3 h PHE 18 Ca -0.01 0.05 0.02 0.00 3.53 0.00 0.00 57.97 61.56 1fa3 h PHE 18 Cb 0.54 0.05 -0.03 0.00 2.79 0.00 0.00 35.95 39.29 1fa3 h PHE 18 CO 0.13 -0.25 -0.23 0.00 -2.23 0.00 0.00 178.31 175.73 1fa3 h ALA 19 N 1.79 -0.37 -0.77 2.41 0.00 -0.98 0.79 119.26 122.13 1fa3 h ALA 19 Ca 0.53 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 55.38 1fa3 h ALA 19 Cb 1.04 0.38 -0.04 0.00 0.00 0.00 0.00 17.79 19.17 1fa3 h ALA 19 CO -0.69 -0.75 0.36 0.28 0.00 0.00 0.00 179.25 178.45 1fa3 h VAL 20 N -0.41 1.24 -0.10 0.00 2.07 -0.65 0.43 116.25 118.83 1fa3 h VAL 20 Ca 0.04 -0.69 -0.00 0.00 0.82 0.00 0.00 66.70 66.86 1fa3 h VAL 20 Cb 0.45 0.26 -0.00 0.00 -1.52 0.00 0.00 31.29 30.47 1fa3 h VAL 20 CO -0.15 0.29 0.06 -0.78 0.02 0.00 0.00 177.57 177.01 1fa3 h ASP 21 N 1.10 0.12 -0.09 0.57 3.58 0.20 0.25 116.42 122.15 1fa3 h ASP 21 Ca 0.27 -0.04 0.02 0.00 0.42 0.00 0.00 57.03 57.70 1fa3 h ASP 21 Cb 0.12 -0.03 -0.02 0.00 1.72 0.00 0.00 39.33 41.12 1fa3 h ASP 21 CO -0.03 0.12 -0.03 -0.08 -2.88 0.00 0.00 179.24 176.34 1fa3 h GLU 22 N 0.11 -0.01 -0.21 0.28 4.22 -0.63 0.16 114.58 118.50 1fa3 h GLU 22 Ca 0.04 0.00 0.04 0.00 0.08 0.00 0.00 59.36 59.52 1fa3 h GLU 22 Cb 0.02 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.24 1fa3 h GLU 22 CO -0.01 -0.00 -0.02 1.49 -2.18 0.00 0.00 179.01 178.29 1fa3 h GLU 23 N -0.01 0.04 -0.87 1.92 4.22 -0.53 -0.85 114.58 118.50 1fa3 h GLU 23 Ca 0.05 -0.00 0.01 0.00 0.08 0.00 0.00 59.36 59.49 1fa3 h GLU 23 Cb 0.07 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.27 1fa3 h GLU 23 CO -0.10 0.02 0.57 -0.91 -2.18 0.00 0.00 179.01 176.42 1fa3 h ASN 24 N 0.04 0.99 -0.69 1.04 4.21 -0.31 0.27 115.58 121.13 1fa3 h ASN 24 Ca 0.10 -0.02 -0.02 0.00 1.21 0.00 0.00 56.30 57.57 1fa3 h ASN 24 Cb 0.14 -0.24 -0.03 0.00 -1.12 0.00 0.00 38.32 37.06 1fa3 h ASN 24 CO -0.19 0.71 0.38 0.50 -1.29 0.00 0.00 177.43 177.54 1fa3 h LYS 25 N 1.17 0.98 -0.14 0.81 3.64 0.38 -1.11 116.57 122.30 1fa3 h LYS 25 Ca 0.32 -0.11 -0.03 0.00 -1.27 0.00 0.00 60.65 59.56 1fa3 h LYS 25 Cb -0.12 -0.19 -0.00 0.00 -0.41 0.00 0.00 32.23 31.50 1fa3 h LYS 25 CO -0.07 0.73 -0.04 0.82 -2.27 0.00 0.00 179.45 178.61 1fa3 h ILE 26 N 0.99 1.30 0.00 2.00 2.04 -0.65 -3.48 117.51 119.71 1fa3 h ILE 26 Ca 0.25 -1.02 0.00 0.00 1.00 0.00 0.00 64.86 65.09 1fa3 h ILE 26 Cb 0.04 1.69 0.00 0.00 -0.74 0.00 0.00 36.82 37.81 1fa3 h ILE 26 CO -0.04 0.30 0.00 0.61 0.00 0.00 0.00 178.15 179.02 1fa3 n GLY 27 N -0.08 0.53 0.33 5.37 0.00 0.91 -4.97 105.19 107.27 1fa3 n GLY 27 Ca -0.06 -0.77 0.01 0.00 0.00 0.00 0.00 46.02 45.21 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 0.17 0.93 -0.67 1.61 4.15 -1.85 0.45 115.11 119.90 1fa3 h GLN 28 Ca 0.00 -0.06 -0.43 0.00 0.77 0.00 0.00 58.65 58.93 1fa3 h GLN 28 Cb 0.00 -0.21 -0.26 0.00 0.21 0.00 0.00 27.48 27.22 1fa3 h GLN 28 CO 0.00 0.62 -0.01 0.66 -1.93 0.00 0.00 178.83 178.17 1fa3 n TYR 29 N -4.63 2.23 -4.86 3.99 4.02 -1.26 -5.09 117.16 111.56 1fa3 n TYR 29 Ca 0.13 -2.15 0.00 0.00 -0.01 0.00 0.00 57.90 55.87 1fa3 n TYR 29 Cb 0.20 -0.72 0.00 0.00 -0.02 0.00 0.00 39.34 38.80 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 -0.96 0.73 3.41 2.72 0.00 0.15 -4.28 105.19 106.96 1fa3 n GLY 30 Ca 0.46 -0.78 -0.45 0.00 0.00 0.00 0.00 46.02 45.25 1fa3 n GLY 30 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1fa3 s ARG 31 N 0.00 3.88 0.34 1.61 1.70 -1.26 -4.43 118.95 120.79 1fa3 s ARG 31 Ca 0.00 -2.44 -0.26 0.00 -0.47 0.00 0.00 55.73 52.56 1fa3 s ARG 31 Cb 0.00 -4.81 -0.09 0.00 -0.57 0.00 0.00 34.95 29.48 1fa3 s ARG 31 CO 0.00 -1.58 1.01 -0.51 -1.08 0.00 0.00 175.30 173.14 1fa3 s LEU 32 N 1.11 4.31 -0.62 -1.89 1.43 -1.26 -5.02 118.68 116.75 1fa3 s LEU 32 Ca 0.33 2.00 -0.15 0.00 -1.03 0.00 0.00 54.13 55.28 1fa3 s LEU 32 Cb -0.06 -4.00 0.16 0.00 0.03 0.00 0.00 46.19 42.32 1fa3 s LEU 32 CO -0.06 -0.24 0.57 -0.89 0.23 0.00 0.00 176.35 175.96 1fa3 s THR 33 N -1.53 5.23 -0.12 5.49 2.01 -1.26 -4.90 115.64 120.57 1fa3 s THR 33 Ca 0.52 -1.83 -0.40 0.00 0.31 0.00 0.00 61.69 60.30 1fa3 s THR 33 Cb -0.23 -4.32 -0.17 0.00 0.01 0.00 0.00 72.50 67.79 1fa3 s THR 33 CO 0.29 -0.91 1.46 0.33 -0.69 0.00 0.00 174.62 175.10 1fa3 n PHE 34 N 4.83 1.59 -0.04 4.92 -0.00 -1.26 -0.28 117.46 127.21 1fa3 n PHE 34 Ca -0.05 0.73 -0.03 0.00 -0.00 0.00 0.00 57.45 58.09 1fa3 n PHE 34 Cb 0.42 -2.32 -0.01 0.00 -0.00 0.00 0.00 39.48 37.56 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 3.48 0.94 -3.63 -2.13 5.03 0.31 -4.84 115.26 114.43 1fa3 n ASN 35 Ca 0.23 0.30 0.01 0.00 0.87 0.00 0.00 54.58 55.99 1fa3 n ASN 35 Cb 0.12 -0.65 -0.01 0.00 -1.02 0.00 0.00 39.78 38.23 1fa3 n ASN 35 CO 0.00 0.00 0.00 -1.59 -1.83 0.00 0.00 177.26 173.84 1fa3 s LYS 36 N -1.80 0.45 -0.05 3.52 0.00 -0.86 -5.03 119.74 115.97 1fa3 s LYS 36 Ca -0.11 -0.25 0.02 0.00 0.00 0.00 0.00 55.97 55.63 1fa3 s LYS 36 Cb 0.02 0.15 -0.03 0.00 0.00 0.00 0.00 37.83 37.97 1fa3 s LYS 36 CO 0.17 -0.21 -0.07 0.54 0.00 0.00 0.00 175.35 175.78 1fa3 s VAL 37 N -2.48 3.65 0.33 1.79 0.11 -1.26 -0.14 120.40 122.40 1fa3 s VAL 37 Ca 0.14 -0.57 0.06 0.00 -2.93 0.00 0.00 61.98 58.68 1fa3 s VAL 37 Cb 0.04 -2.51 -0.03 0.00 -1.53 0.00 0.00 36.38 32.35 1fa3 s VAL 37 CO -0.04 0.55 0.25 0.27 -3.33 0.00 0.00 175.10 172.80 1fa3 s ILE 38 N -0.85 0.07 0.78 7.04 -0.00 -0.41 -4.89 121.20 122.93 1fa3 s ILE 38 Ca 0.14 -2.00 -0.14 0.00 -0.00 0.00 0.00 60.65 58.64 1fa3 s ILE 38 Cb -0.11 -2.48 0.06 0.00 -0.00 0.00 0.00 42.46 39.94 1fa3 s ILE 38 CO 0.03 0.00 1.22 0.00 -0.00 0.00 0.00 174.94 176.19 1fa3 s ARG 39 N -3.51 1.82 0.67 0.37 1.70 -1.26 -3.47 118.95 115.27 1fa3 s ARG 39 Ca 0.39 1.79 -0.14 0.00 -0.47 0.00 0.00 55.73 57.30 1fa3 s ARG 39 Cb 0.03 -1.79 0.01 0.00 -0.57 0.00 0.00 34.95 32.62 1fa3 s ARG 39 CO 0.25 -2.08 1.11 -1.25 -1.08 0.00 0.00 175.30 172.25 1fa3 s PRO 40 N -4.01 2.75 -0.50 3.89 0.04 -1.26 -4.75 135.00 131.15 1fa3 s PRO 40 Ca 0.74 1.36 0.06 0.00 0.04 0.00 0.00 61.00 63.20 1fa3 s PRO 40 Cb -0.30 -1.95 0.20 0.00 0.04 0.00 0.00 34.50 32.49 1fa3 s PRO 40 CO 0.48 -1.28 0.78 0.00 0.04 0.00 0.00 177.00 177.02 1fa3 s MET 42 N 0.86 3.42 0.02 0.00 -1.94 0.13 -0.47 119.30 121.30 1fa3 s MET 42 Ca 0.30 -0.72 -0.01 0.00 -1.71 0.00 0.00 55.69 53.55 1fa3 s MET 42 Cb 0.03 -2.85 -0.02 0.00 2.01 0.00 0.00 34.83 34.01 1fa3 s MET 42 CO -0.07 0.36 -0.00 0.21 -0.01 0.00 0.00 175.02 175.50 1fa3 s LYS 43 N -4.05 0.32 -0.07 2.03 2.20 0.33 -0.43 119.74 120.08 1fa3 s LYS 43 Ca 0.36 -0.54 -0.10 0.00 -0.36 0.00 0.00 55.97 55.33 1fa3 s LYS 43 Cb -0.09 0.12 0.02 0.00 -1.51 0.00 0.00 37.83 36.37 1fa3 s LYS 43 CO 0.30 -0.06 0.26 0.21 -0.36 0.00 0.00 175.35 175.71 1fa3 s LYS 44 N -1.36 0.42 0.42 4.03 2.20 -0.32 -1.78 119.74 123.34 1fa3 s LYS 44 Ca -0.15 0.14 -0.27 0.00 -0.36 0.00 0.00 55.97 55.34 1fa3 s LYS 44 Cb -0.09 0.19 -0.10 0.00 -1.51 0.00 0.00 37.83 36.33 1fa3 s LYS 44 CO -0.01 -0.08 1.46 2.41 -0.36 0.00 0.00 175.35 178.77 1fa3 n THR 45 N 2.36 2.41 -4.55 3.43 -1.04 -1.26 -0.39 114.28 115.24 1fa3 n THR 45 Ca -0.16 -0.50 -0.33 0.00 -2.04 0.00 0.00 64.05 61.02 1fa3 n THR 45 Cb 0.57 -1.91 -0.16 0.00 -1.82 0.00 0.00 70.33 67.02 1fa3 n THR 45 CO 0.00 0.00 0.00 -0.63 -0.64 0.00 0.00 175.07 173.80 1fa3 s ILE 46 N -1.16 2.38 0.34 12.58 1.09 0.51 -4.80 121.20 132.15 1fa3 s ILE 46 Ca 0.57 -0.87 0.07 0.00 -1.10 0.00 0.00 60.65 59.33 1fa3 s ILE 46 Cb -0.46 -1.98 -0.01 0.00 -1.06 0.00 0.00 42.46 38.94 1fa3 s ILE 46 CO 0.61 0.53 0.43 -0.31 -0.10 0.00 0.00 174.94 176.09 1fa3 s TYR 47 N 0.86 3.02 0.00 3.97 1.51 -1.26 -0.55 117.35 124.90 1fa3 s TYR 47 Ca -0.05 -0.26 0.00 0.00 -1.01 0.00 0.00 57.07 55.75 1fa3 s TYR 47 Cb -0.15 -1.98 0.00 0.00 -0.11 0.00 0.00 41.96 39.72 1fa3 s TYR 47 CO -0.02 0.00 0.00 -1.91 -1.11 0.00 0.00 175.55 172.52 1fa3 n GLU 48 N -1.58 3.64 0.00 -0.62 2.13 -1.14 -4.69 120.64 118.38 1fa3 n GLU 48 Ca 0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 1fa3 n GLU 48 Cb 0.59 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.30 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 -3.33 4.31 5.15 -1.26 -4.92 115.26 115.21 1fa3 n ASN 49 Ca 0.00 0.00 -0.30 0.00 -0.60 0.00 0.00 54.58 53.68 1fa3 n ASN 49 Cb 0.00 0.15 -0.03 0.00 -0.53 0.00 0.00 39.78 39.37 1fa3 n ASN 49 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1fa3 n GLU 50 N -1.70 2.31 -3.72 1.20 1.02 -1.26 -4.66 120.64 113.82 1fa3 n GLU 50 Ca 0.00 -1.75 0.00 0.00 -0.02 0.00 0.00 57.16 55.39 1fa3 n GLU 50 Cb 0.00 -2.66 0.00 0.00 -0.02 0.00 0.00 31.44 28.76 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 3.90 -0.96 3.80 0.62 0.00 -1.26 -5.14 105.19 106.16 1fa3 n GLY 51 Ca 0.52 -1.05 -0.29 0.00 0.00 0.00 0.00 46.02 45.20 1fa3 n GLY 51 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1fa3 s PHE 52 N -3.00 2.63 -0.20 1.61 5.36 -1.26 -4.94 117.98 118.18 1fa3 s PHE 52 Ca 0.00 0.90 -0.31 0.00 -0.96 0.00 0.00 56.93 56.56 1fa3 s PHE 52 Cb 0.00 -3.35 -0.09 0.00 -0.34 0.00 0.00 43.02 39.25 1fa3 s PHE 52 CO 0.00 -2.17 2.12 -2.13 -1.46 0.00 0.00 175.22 171.58 1fa3 n ARG 53 N -3.64 1.87 -3.86 10.12 0.63 -1.26 -4.80 116.66 115.71 1fa3 n ARG 53 Ca 0.07 0.58 -0.11 0.00 -0.92 0.00 0.00 57.85 57.46 1fa3 n ARG 53 Cb 0.59 -2.88 -0.11 0.00 0.45 0.00 0.00 32.46 30.51 1fa3 n ARG 53 CO 0.00 0.00 0.00 -1.21 -2.51 0.00 0.00 177.63 173.91 1fa3 s GLU 54 N 5.65 0.40 -0.01 -0.14 2.02 -1.26 -5.11 118.70 120.25 1fa3 s GLU 54 Ca 1.00 -0.26 -0.30 0.00 0.02 0.00 0.00 54.97 55.43 1fa3 s GLU 54 Cb -0.56 0.17 -0.04 0.00 0.10 0.00 0.00 34.13 33.80 1fa3 s GLU 54 CO 0.43 -0.09 1.21 0.42 0.02 0.00 0.00 175.26 177.25 1fa3 s ILE 55 N -1.04 4.17 -0.10 -1.63 1.01 -1.26 -2.86 121.20 119.49 1fa3 s ILE 55 Ca -0.11 1.52 -0.02 0.00 0.00 0.00 0.00 60.65 62.04 1fa3 s ILE 55 Cb -0.06 -3.98 -0.26 0.00 0.01 0.00 0.00 42.46 38.17 1fa3 s ILE 55 CO 0.01 0.04 0.46 0.50 0.00 0.00 0.00 174.94 175.95 1fa3 h LYS 56 N 7.24 0.21 0.00 2.79 3.64 -1.10 -3.47 116.57 125.88 1fa3 h LYS 56 Ca -0.37 -0.36 0.00 0.00 -1.27 0.00 0.00 60.65 58.65 1fa3 h LYS 56 Cb 1.18 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 33.14 1fa3 h LYS 56 CO 0.85 1.05 0.00 0.41 -2.27 0.00 0.00 179.45 179.50 1fa3 n GLY 57 N 1.88 1.11 3.13 5.01 0.00 -0.47 -0.42 105.19 115.42 1fa3 n GLY 57 Ca -0.28 -0.53 -0.11 0.00 0.00 0.00 0.00 46.02 45.11 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 -1.84 0.07 -0.01 1.61 1.51 0.29 -0.37 117.35 118.61 1fa3 s TYR 58 Ca 0.00 -0.23 -0.00 0.00 -1.01 0.00 0.00 57.07 55.83 1fa3 s TYR 58 Cb 0.00 -0.06 -0.04 0.00 -0.11 0.00 0.00 41.96 41.75 1fa3 s TYR 58 CO 0.00 -0.33 0.07 -2.00 -1.11 0.00 0.00 175.55 172.17 1fa3 s GLU 59 N -1.86 3.03 -0.01 -0.62 2.12 0.47 -0.65 118.70 121.18 1fa3 s GLU 59 Ca -0.11 -0.49 0.04 0.00 0.36 0.00 0.00 54.97 54.77 1fa3 s GLU 59 Cb -0.05 -2.84 -0.01 0.00 0.26 0.00 0.00 34.13 31.49 1fa3 s GLU 59 CO -0.01 0.65 -0.13 0.71 -0.54 0.00 0.00 175.26 175.95 1fa3 s TYR 60 N -1.16 1.17 -0.29 5.30 1.51 0.59 -1.18 117.35 123.29 1fa3 s TYR 60 Ca 0.22 -0.24 -0.03 0.00 -1.01 0.00 0.00 57.07 56.00 1fa3 s TYR 60 Cb -0.12 -0.76 0.11 0.00 -0.11 0.00 0.00 41.96 41.07 1fa3 s TYR 60 CO 0.12 -0.04 0.15 -1.14 -1.11 0.00 0.00 175.55 173.54 1fa3 s GLN 61 N -0.21 0.21 -0.03 -0.62 0.74 0.43 -0.48 119.66 119.70 1fa3 s GLN 61 Ca 0.03 -0.48 0.07 0.00 0.05 0.00 0.00 55.36 55.03 1fa3 s GLN 61 Cb -0.06 -1.09 -0.01 0.00 1.10 0.00 0.00 33.01 32.95 1fa3 s GLN 61 CO -0.00 -1.02 -0.23 -0.51 -0.55 0.00 0.00 175.29 172.97 1fa3 s LEU 62 N 2.13 2.04 -0.62 3.68 1.43 0.22 -0.70 118.68 126.86 1fa3 s LEU 62 Ca 0.09 -0.43 -0.23 0.00 -1.03 0.00 0.00 54.13 52.53 1fa3 s LEU 62 Cb -0.16 -1.21 0.06 0.00 0.03 0.00 0.00 46.19 44.91 1fa3 s LEU 62 CO -0.36 0.27 0.96 -0.31 0.23 0.00 0.00 176.35 177.13 1fa3 s TYR 63 N -0.41 2.71 -0.16 0.29 1.51 -0.47 -0.40 117.35 120.43 1fa3 s TYR 63 Ca 0.05 -0.34 -0.13 0.00 -1.01 0.00 0.00 57.07 55.65 1fa3 s TYR 63 Cb -0.10 -4.20 -0.05 0.00 -0.11 0.00 0.00 41.96 37.50 1fa3 s TYR 63 CO 0.00 -1.54 0.27 0.08 -1.11 0.00 0.00 175.55 173.25 1fa3 s VAL 64 N 4.04 5.32 -0.24 0.71 1.01 0.88 -1.29 120.40 130.83 1fa3 s VAL 64 Ca 0.25 0.49 -0.12 0.00 0.00 0.00 0.00 61.98 62.61 1fa3 s VAL 64 Cb -0.15 -3.60 -0.05 0.00 0.00 0.00 0.00 36.38 32.58 1fa3 s VAL 64 CO 0.14 0.42 0.22 -0.47 0.00 0.00 0.00 175.10 175.41 1fa3 s TYR 65 N 0.30 3.31 -0.10 5.22 5.04 0.80 -0.63 117.35 131.29 1fa3 s TYR 65 Ca 0.16 0.30 -0.07 0.00 -2.44 0.00 0.00 57.07 55.01 1fa3 s TYR 65 Cb -0.13 -2.35 0.04 0.00 0.35 0.00 0.00 41.96 39.87 1fa3 s TYR 65 CO 0.03 0.01 0.26 0.00 -1.34 0.00 0.00 175.55 174.51 1fa3 s ALA 66 N 1.24 -0.62 -1.24 3.97 0.00 0.21 -0.53 121.76 124.79 1fa3 s ALA 66 Ca 0.10 0.88 -0.04 0.00 0.00 0.00 0.00 51.96 52.91 1fa3 s ALA 66 Cb -0.14 -0.54 0.03 0.00 0.00 0.00 0.00 23.12 22.46 1fa3 s ALA 66 CO 0.06 -0.16 0.25 0.45 0.00 0.00 0.00 175.76 176.36 1fa3 n SER 67 N 3.59 -4.25 -1.86 0.00 2.88 0.61 -0.48 113.62 114.12 1fa3 n SER 67 Ca -0.19 -0.08 -0.21 0.00 -1.33 0.00 0.00 58.87 57.06 1fa3 n SER 67 Cb 0.56 -3.54 -0.06 0.00 -0.75 0.00 0.00 64.21 60.41 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 -2.08 -5.59 -4.43 -3.46 9.92 -1.26 -5.00 116.55 104.64 1fa3 n ASP 68 Ca -0.10 0.34 -0.31 0.00 -0.53 0.00 0.00 54.79 54.19 1fa3 n ASP 68 Cb 0.59 -4.84 -0.13 0.00 -0.64 0.00 0.00 41.12 36.10 1fa3 n ASP 68 CO 0.00 0.00 0.00 -0.54 0.13 0.00 0.00 177.20 176.79 1fa3 s LYS 69 N -4.17 2.11 -0.19 -1.24 1.02 0.37 -5.13 119.74 112.52 1fa3 s LYS 69 Ca 0.00 -0.95 -0.08 0.00 0.02 0.00 0.00 55.97 54.97 1fa3 s LYS 69 Cb 0.00 -2.18 -0.04 0.00 -0.52 0.00 0.00 37.83 35.09 1fa3 s LYS 69 CO 0.00 0.55 0.07 -1.17 -0.92 0.00 0.00 175.35 173.88 1fa3 s LEU 70 N -1.21 3.83 0.04 3.17 2.96 -1.26 -0.62 118.68 125.58 1fa3 s LEU 70 Ca 0.13 0.07 0.03 0.00 -0.22 0.00 0.00 54.13 54.14 1fa3 s LEU 70 Cb -0.10 -1.97 -0.02 0.00 0.50 0.00 0.00 46.19 44.59 1fa3 s LEU 70 CO 0.03 0.16 -0.09 -0.36 -1.32 0.00 0.00 176.35 174.77 1fa3 s PHE 71 N 0.47 0.78 -0.42 5.38 0.40 0.20 -0.54 117.98 124.25 1fa3 s PHE 71 Ca 0.04 -0.42 -0.19 0.00 -0.60 0.00 0.00 56.93 55.76 1fa3 s PHE 71 Cb -0.13 -0.46 0.02 0.00 0.51 0.00 0.00 43.02 42.96 1fa3 s PHE 71 CO 0.01 -0.04 0.54 0.50 0.70 0.00 0.00 175.22 176.92 1fa3 s ARG 72 N -1.34 3.24 -0.26 0.44 3.52 0.65 -0.09 118.95 125.11 1fa3 s ARG 72 Ca -0.06 -0.51 -0.10 0.00 -0.13 0.00 0.00 55.73 54.93 1fa3 s ARG 72 Cb -0.09 -3.94 -0.05 0.00 -1.56 0.00 0.00 34.95 29.32 1fa3 s ARG 72 CO 0.01 -0.90 0.15 0.00 -0.81 0.00 0.00 175.30 173.75 1fa3 s ALA 73 N 2.48 3.47 -0.22 6.12 0.00 0.46 -0.35 121.76 133.72 1fa3 s ALA 73 Ca 0.18 -1.03 -0.06 0.00 0.00 0.00 0.00 51.96 51.05 1fa3 s ALA 73 Cb -0.16 -2.34 -0.02 0.00 0.00 0.00 0.00 23.12 20.61 1fa3 s ALA 73 CO 0.16 -0.41 0.01 0.34 0.00 0.00 0.00 175.76 175.87 1fa3 s ASP 74 N 1.48 4.79 0.17 0.00 2.15 -0.17 -0.61 116.67 124.48 1fa3 s ASP 74 Ca 0.07 -0.26 0.10 0.00 0.43 0.00 0.00 52.55 52.89 1fa3 s ASP 74 Cb -0.15 -1.84 -0.04 0.00 -0.30 0.00 0.00 42.92 40.59 1fa3 s ASP 74 CO 0.07 0.00 -0.22 -0.63 -0.17 0.00 0.00 175.17 174.22 1fa3 s ILE 75 N 1.36 2.14 0.06 4.11 1.09 0.37 -0.38 121.20 129.95 1fa3 s ILE 75 Ca 0.05 -1.92 0.08 0.00 -1.10 0.00 0.00 60.65 57.75 1fa3 s ILE 75 Cb -0.15 -1.98 -0.03 0.00 -1.06 0.00 0.00 42.46 39.25 1fa3 s ILE 75 CO 0.01 -0.14 -0.22 -0.94 -0.10 0.00 0.00 174.94 173.55 1fa3 s SER 76 N -2.52 2.64 -0.13 3.58 1.04 0.62 -0.30 113.70 118.63 1fa3 s SER 76 Ca 0.17 -0.58 0.03 0.00 0.48 0.00 0.00 55.95 56.05 1fa3 s SER 76 Cb -0.08 -0.20 0.01 0.00 0.10 0.00 0.00 66.02 65.85 1fa3 s SER 76 CO 0.08 0.15 -0.22 -0.70 0.98 0.00 0.00 173.24 173.53 1fa3 s GLU 77 N -1.41 3.00 -0.28 4.02 -6.30 0.17 -0.94 118.70 116.96 1fa3 s GLU 77 Ca 0.08 -0.85 -0.14 0.00 -2.50 0.00 0.00 54.97 51.56 1fa3 s GLU 77 Cb -0.09 -2.37 -0.04 0.00 0.00 0.00 0.00 34.13 31.63 1fa3 s GLU 77 CO 0.03 0.05 0.33 0.34 0.02 0.00 0.00 175.26 176.02 1fa3 s ASP 78 N 0.67 6.19 0.46 -1.70 -1.08 0.29 -0.55 116.67 120.95 1fa3 s ASP 78 Ca -0.11 0.15 0.17 0.00 -0.52 0.00 0.00 52.55 52.25 1fa3 s ASP 78 Cb -0.16 -2.19 1.10 0.00 -1.46 0.00 0.00 42.92 40.21 1fa3 s ASP 78 CO 0.02 -0.17 2.01 0.22 0.52 0.00 0.00 175.17 177.76 1fa3 h TYR 79 N 8.26 0.00 0.00 -5.34 3.20 -1.05 0.14 116.97 122.18 1fa3 h TYR 79 Ca -0.32 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.55 1fa3 h TYR 79 Cb 1.17 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.44 1fa3 h TYR 79 CO 0.75 0.17 0.00 -0.22 -1.64 0.00 0.00 178.16 177.22 1fa3 h LYS 80 N 0.00 0.00 0.00 1.82 3.64 -1.91 -3.00 116.57 117.11 1fa3 h LYS 80 Ca -0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1fa3 h LYS 80 Cb 0.33 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.15 1fa3 h LYS 80 CO 0.02 0.00 0.00 2.41 -2.27 0.00 0.00 179.45 179.61 1fa3 n THR 81 N -2.79 0.00 -4.02 1.00 -1.04 -1.09 -5.01 114.28 101.33 1fa3 n THR 81 Ca -0.01 0.00 -0.32 0.00 -2.04 0.00 0.00 64.05 61.68 1fa3 n THR 81 Cb 0.13 0.93 0.01 0.00 -1.82 0.00 0.00 70.33 69.58 1fa3 n THR 81 CO 0.00 0.00 0.00 -1.14 -0.64 0.00 0.00 175.07 173.29 1fa3 n ARG 82 N 0.00 -4.69 -4.58 -2.82 0.63 0.46 -4.97 116.66 100.68 1fa3 n ARG 82 Ca 0.00 0.52 -0.34 0.00 -0.92 0.00 0.00 57.85 57.11 1fa3 n ARG 82 Cb 0.46 -5.34 -0.11 0.00 0.45 0.00 0.00 32.46 27.92 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 -3.33 1.70 0.32 5.14 0.00 -1.07 -4.90 107.32 105.18 1fa3 s GLY 83 Ca 0.67 -0.87 0.08 0.00 0.00 0.00 0.00 44.72 44.60 1fa3 s GLY 83 CO 0.86 -0.54 0.17 0.50 0.00 0.00 0.00 173.10 174.09 1fa3 s ARG 84 N -0.57 2.51 -0.07 2.90 3.00 -1.26 -0.55 118.95 124.92 1fa3 s ARG 84 Ca 0.09 -1.42 -0.26 0.00 0.00 0.00 0.00 55.73 54.13 1fa3 s ARG 84 Cb -0.12 -2.29 0.06 0.00 0.00 0.00 0.00 34.95 32.60 1fa3 s ARG 84 CO 0.02 0.16 0.59 -1.59 0.00 0.00 0.00 175.30 174.48 1fa3 s LYS 85 N -3.86 0.93 0.15 3.54 0.00 -0.12 -4.99 119.74 115.39 1fa3 s LYS 85 Ca 0.37 0.24 -0.30 0.00 0.00 0.00 0.00 55.97 56.28 1fa3 s LYS 85 Cb -0.04 0.44 -0.07 0.00 0.00 0.00 0.00 37.83 38.15 1fa3 s LYS 85 CO 0.24 -0.27 1.08 -1.17 0.00 0.00 0.00 175.35 175.23 1fa3 s LEU 86 N -1.02 4.48 -0.03 2.77 2.96 -1.26 -0.27 118.68 126.30 1fa3 s LEU 86 Ca -0.10 2.03 -0.00 0.00 -0.22 0.00 0.00 54.13 55.84 1fa3 s LEU 86 Cb -0.02 -3.60 -0.00 0.00 0.50 0.00 0.00 46.19 43.07 1fa3 s LEU 86 CO 0.08 -0.22 -0.00 -0.07 -1.32 0.00 0.00 176.35 174.81 1fa3 h LEU 87 N 5.35 0.00 -7.62 -0.68 -0.00 -1.04 -3.47 115.31 107.85 1fa3 h LEU 87 Ca -0.44 0.00 -0.07 0.00 -0.00 0.00 0.00 57.88 57.37 1fa3 h LEU 87 Cb 1.21 0.00 -0.13 0.00 -0.00 0.00 0.00 40.66 41.74 1fa3 h LEU 87 CO 0.73 0.15 -0.22 -0.13 -0.00 0.00 0.00 178.44 178.97 1fa3 s ARG 88 N -1.17 0.97 -0.56 1.13 3.00 -1.18 -5.03 118.95 116.11 1fa3 s ARG 88 Ca -0.00 -0.85 0.04 0.00 0.00 0.00 0.00 55.73 54.92 1fa3 s ARG 88 Cb 0.00 0.41 0.16 0.00 0.00 0.00 0.00 34.95 35.51 1fa3 s ARG 88 CO 0.00 -0.35 0.37 0.12 0.00 0.00 0.00 175.30 175.45 1fa3 s PHE 89 N -3.84 2.67 0.23 -0.53 5.36 -1.26 -1.00 117.98 119.62 1fa3 s PHE 89 Ca 0.04 -2.91 -0.18 0.00 -0.96 0.00 0.00 56.93 52.93 1fa3 s PHE 89 Cb 0.03 -2.19 -0.08 0.00 -0.34 0.00 0.00 43.02 40.44 1fa3 s PHE 89 CO -0.11 -0.68 0.69 -0.80 -1.46 0.00 0.00 175.22 172.86 1fa3 s ASN 90 N -0.58 6.96 0.00 6.13 0.01 0.53 -4.87 114.94 123.11 1fa3 s ASN 90 Ca 0.24 1.33 0.00 0.00 -0.71 0.00 0.00 52.86 53.71 1fa3 s ASN 90 Cb -0.11 -2.38 0.00 0.00 0.41 0.00 0.00 41.25 39.17 1fa3 s ASN 90 CO -0.11 -0.00 0.00 0.61 -1.51 0.00 0.00 177.10 176.09 1fa3 n GLY 91 N 0.52 0.52 3.76 0.66 0.00 -1.26 -0.26 105.19 109.13 1fa3 n GLY 91 Ca -0.02 -1.72 -0.37 0.00 0.00 0.00 0.00 46.02 43.92 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 3.14 -0.05 1.61 0.04 -1.26 -5.06 135.00 131.42 1fa3 s PRO 92 Ca 0.00 1.91 0.01 0.00 0.04 0.00 0.00 61.00 62.96 1fa3 s PRO 92 Cb 0.00 -2.08 0.02 0.00 0.04 0.00 0.00 34.50 32.48 1fa3 s PRO 92 CO 0.00 -1.09 -0.03 0.14 0.04 0.00 0.00 177.00 176.06 1fa3 s VAL 93 N -1.52 0.46 0.78 -0.36 -7.23 0.30 -4.99 120.40 107.85 1fa3 s VAL 93 Ca 0.74 -0.05 -0.11 0.00 -1.81 0.00 0.00 61.98 60.74 1fa3 s VAL 93 Cb -0.32 -0.52 0.06 0.00 0.56 0.00 0.00 36.38 36.16 1fa3 s VAL 93 CO 0.37 0.22 1.09 -2.16 -0.31 0.00 0.00 175.10 174.30 1fa3 s PRO 94 N 1.11 2.19 0.65 4.82 0.04 -1.26 -4.41 135.00 138.13 1fa3 s PRO 94 Ca -0.08 0.78 -0.16 0.00 0.04 0.00 0.00 61.00 61.58 1fa3 s PRO 94 Cb -0.14 -1.92 -0.01 0.00 0.04 0.00 0.00 34.50 32.48 1fa3 s PRO 94 CO -0.01 -1.58 1.11 -1.25 0.04 0.00 0.00 177.00 175.31 1fa3 s PRO 95 N -5.08 2.86 0.00 0.56 0.04 -1.26 -5.09 135.00 127.03 1fa3 s PRO 95 Ca 0.60 1.42 0.12 0.00 0.04 0.00 0.00 61.00 63.18 1fa3 s PRO 95 Cb -0.15 -1.96 0.69 0.00 0.04 0.00 0.00 34.50 33.12 1fa3 s PRO 95 CO 0.55 -1.21 1.12 -0.35 0.04 0.00 0.00 177.00 177.15