#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f96 n ASP 3 N -0.86 -8.48 -1.67 0.00 8.00 -1.26 -4.75 116.55 107.53 1f96 n ASP 3 Ca 0.00 1.18 0.00 0.00 0.71 0.00 0.00 54.79 56.68 1f96 n ASP 3 Cb 0.00 -4.32 0.00 0.00 -0.02 0.00 0.00 41.12 36.78 1f96 n ASP 3 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 1f96 n ARG 4 N 0.20 -4.74 0.00 -1.24 3.00 -1.26 -4.57 116.66 108.05 1f96 n ARG 4 Ca 0.00 3.48 0.00 0.00 -0.01 0.00 0.00 57.85 61.32 1f96 n ARG 4 Cb 0.00 -3.87 0.00 0.00 0.00 0.00 0.00 32.46 28.59 1f96 n ARG 4 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.63 179.26 1f96 n LYS 5 N -0.24 0.00 -1.19 5.56 5.02 -1.26 -4.94 118.16 121.10 1f96 n LYS 5 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 1f96 n LYS 5 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 1f96 n LYS 5 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1f96 n ALA 6 N -3.00 -2.50 -2.22 7.82 0.00 -1.26 -4.97 120.51 114.38 1f96 n ALA 6 Ca 0.00 0.25 -0.39 0.00 0.00 0.00 0.00 53.44 53.30 1f96 n ALA 6 Cb 0.00 -1.00 -0.06 0.00 0.00 0.00 0.00 19.45 18.39 1f96 n ALA 6 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1f96 s VAL 7 N -0.71 4.65 -0.29 0.00 -7.23 0.36 -4.86 120.40 112.32 1f96 s VAL 7 Ca 0.00 1.39 -0.25 0.00 -1.81 0.00 0.00 61.98 61.31 1f96 s VAL 7 Cb 0.00 -3.99 0.00 0.00 0.56 0.00 0.00 36.38 32.96 1f96 s VAL 7 CO 0.00 0.52 0.89 -0.63 -0.31 0.00 0.00 175.10 175.57 1f96 s ILE 8 N -0.94 4.72 -0.03 -0.62 1.09 -1.26 -0.35 121.20 123.80 1f96 s ILE 8 Ca 0.32 1.46 -0.22 0.00 -1.10 0.00 0.00 60.65 61.10 1f96 s ILE 8 Cb -0.20 -4.22 -0.24 0.00 -1.06 0.00 0.00 42.46 36.73 1f96 s ILE 8 CO 0.21 -0.27 1.05 0.50 -0.10 0.00 0.00 174.94 176.33 1f96 h LYS 9 N 7.98 0.28 -1.03 2.79 1.63 -1.21 -3.45 116.57 123.55 1f96 h LYS 9 Ca -0.23 -0.31 0.07 0.00 -0.85 0.00 0.00 60.65 59.33 1f96 h LYS 9 Cb 1.08 0.09 -0.21 0.00 -0.60 0.00 0.00 32.23 32.59 1f96 h LYS 9 CO 0.93 1.02 -0.31 -0.80 -3.45 0.00 0.00 179.45 176.84 1f96 s ASN 10 N -6.53 -1.40 0.33 4.20 0.01 -1.15 -5.02 114.94 105.38 1f96 s ASN 10 Ca -0.15 0.67 -0.19 0.00 -0.71 0.00 0.00 52.86 52.48 1f96 s ASN 10 Cb 0.02 2.10 -0.09 0.00 0.41 0.00 0.00 41.25 43.68 1f96 s ASN 10 CO 0.78 -0.27 0.82 0.00 -1.51 0.00 0.00 177.10 176.91 1f96 s ALA 11 N 2.84 3.25 -0.41 0.60 0.00 -1.26 -2.79 121.76 123.99 1f96 s ALA 11 Ca 0.18 0.22 0.06 0.00 0.00 0.00 0.00 51.96 52.42 1f96 s ALA 11 Cb -0.14 -2.93 0.32 0.00 0.00 0.00 0.00 23.12 20.37 1f96 s ALA 11 CO -0.22 0.26 1.22 -3.47 0.00 0.00 0.00 175.76 173.55 1f96 n ASP 12 N -0.11 -1.92 0.00 0.00 -0.08 -0.64 -4.96 116.55 108.83 1f96 n ASP 12 Ca 0.03 -2.97 0.00 0.00 -1.51 0.00 0.00 54.79 50.34 1f96 n ASP 12 Cb 0.53 1.60 0.00 0.00 2.34 0.00 0.00 41.12 45.59 1f96 n ASP 12 CO 0.00 0.00 0.00 1.15 0.12 0.00 0.00 177.20 178.47 1f96 n MET 13 N 0.30 -0.33 -2.17 -0.67 0.00 -1.25 -1.66 117.12 111.34 1f96 n MET 13 Ca 0.01 0.00 -0.41 0.00 0.00 0.00 0.00 57.70 57.30 1f96 n MET 13 Cb 0.73 0.00 -0.03 0.00 0.00 0.00 0.00 33.22 33.92 1f96 n MET 13 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 175.97 174.85 1f96 s SER 14 N -4.00 6.85 0.21 3.17 0.01 -1.26 -4.93 113.70 113.75 1f96 s SER 14 Ca 0.00 2.54 -0.09 0.00 1.31 0.00 0.00 55.95 59.71 1f96 s SER 14 Cb 0.00 -2.63 0.24 0.00 0.21 0.00 0.00 66.02 63.84 1f96 s SER 14 CO 0.00 -0.52 1.81 -0.33 0.41 0.00 0.00 173.24 174.62 1f96 h GLU 15 N 4.37 0.69 -0.59 12.44 5.08 -2.00 -2.19 114.58 132.39 1f96 h GLU 15 Ca -0.47 -0.04 0.01 0.00 -1.00 0.00 0.00 59.36 57.86 1f96 h GLU 15 Cb 1.22 -0.16 -0.03 0.00 0.50 0.00 0.00 28.75 30.28 1f96 h GLU 15 CO 0.72 0.46 0.38 1.05 -1.00 0.00 0.00 179.01 180.62 1f96 h GLU 16 N 0.71 0.75 -0.68 2.33 4.11 -2.00 -2.25 114.58 117.55 1f96 h GLU 16 Ca 0.30 -0.05 0.04 0.00 0.07 0.00 0.00 59.36 59.73 1f96 h GLU 16 Cb 0.17 -0.17 -0.05 0.00 0.50 0.00 0.00 28.75 29.21 1f96 h GLU 16 CO -0.18 0.50 0.41 0.52 0.07 0.00 0.00 179.01 180.34 1f96 h MET 17 N 0.78 0.77 -0.44 1.06 2.86 -1.80 -0.77 114.93 117.38 1f96 h MET 17 Ca 0.22 -0.05 0.01 0.00 -2.06 0.00 0.00 59.70 57.83 1f96 h MET 17 Cb -0.06 -0.17 -0.03 0.00 0.06 0.00 0.00 31.60 31.40 1f96 h MET 17 CO -0.06 0.51 0.28 1.96 1.06 0.00 0.00 176.91 180.66 1f96 h GLN 18 N 0.79 0.55 -0.49 1.72 4.20 -1.00 0.36 115.11 121.23 1f96 h GLN 18 Ca 0.29 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 58.95 1f96 h GLN 18 Cb 0.08 -0.12 -0.02 0.00 0.30 0.00 0.00 27.48 27.71 1f96 h GLN 18 CO -0.13 0.36 0.25 1.96 -0.67 0.00 0.00 178.83 180.60 1f96 h GLN 19 N 0.56 0.70 -0.60 1.46 4.20 -0.89 -0.29 115.11 120.25 1f96 h GLN 19 Ca 0.17 -0.09 -0.05 0.00 0.06 0.00 0.00 58.65 58.74 1f96 h GLN 19 Cb -0.03 -0.13 -0.03 0.00 0.30 0.00 0.00 27.48 27.60 1f96 h GLN 19 CO -0.06 0.57 0.16 0.22 -0.67 0.00 0.00 178.83 179.05 1f96 h ASP 20 N 0.65 0.86 -0.31 1.46 1.82 -0.79 0.24 116.42 120.35 1f96 h ASP 20 Ca 0.17 -0.15 -0.08 0.00 -0.39 0.00 0.00 57.03 56.58 1f96 h ASP 20 Cb 0.08 -0.22 -0.01 0.00 0.68 0.00 0.00 39.33 39.86 1f96 h ASP 20 CO -0.02 0.82 -0.10 -1.28 -1.61 0.00 0.00 179.24 177.05 1f96 h SER 21 N 0.89 0.63 -0.28 2.28 0.87 -0.57 0.63 113.55 118.00 1f96 h SER 21 Ca 0.19 -0.38 -0.04 0.00 -1.23 0.00 0.00 61.79 60.34 1f96 h SER 21 Cb 0.29 -0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 62.07 1f96 h SER 21 CO -0.00 0.86 0.02 0.58 -0.53 0.00 0.00 176.83 177.76 1f96 h VAL 22 N 0.38 1.25 -0.45 2.23 2.07 -0.77 0.93 116.25 121.88 1f96 h VAL 22 Ca 0.08 -0.87 -0.10 0.00 0.82 0.00 0.00 66.70 66.62 1f96 h VAL 22 Cb 0.60 1.26 -0.01 0.00 -1.52 0.00 0.00 31.29 31.62 1f96 h VAL 22 CO 0.04 0.28 -0.11 -0.08 0.02 0.00 0.00 177.57 177.72 1f96 h GLU 23 N 0.29 0.87 -0.30 1.57 4.81 -0.49 -1.76 114.58 119.57 1f96 h GLU 23 Ca 0.08 -0.34 -0.06 0.00 -0.13 0.00 0.00 59.36 58.92 1f96 h GLU 23 Cb 0.39 -0.05 -0.02 0.00 0.63 0.00 0.00 28.75 29.71 1f96 h GLU 23 CO 0.01 0.98 -0.07 0.00 -0.73 0.00 0.00 179.01 179.20 1f96 h ALA 25 N 1.48 0.50 -0.55 0.00 0.00 -0.60 -2.27 119.26 117.83 1f96 h ALA 25 Ca 0.09 -0.47 0.04 0.00 0.00 0.00 0.00 54.91 54.58 1f96 h ALA 25 Cb 0.40 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.05 1f96 h ALA 25 CO 0.02 0.63 0.29 1.15 0.00 0.00 0.00 179.25 181.34 1f96 h THR 26 N 0.67 0.98 -0.53 0.00 2.02 -0.93 -1.45 112.91 113.67 1f96 h THR 26 Ca 0.04 -0.19 0.00 0.00 0.77 0.00 0.00 66.41 67.03 1f96 h THR 26 Cb 1.03 0.36 -0.03 0.00 -1.74 0.00 0.00 68.15 67.78 1f96 h THR 26 CO 0.10 0.10 0.33 1.56 0.37 0.00 0.00 175.52 177.99 1f96 h GLN 27 N 0.56 0.71 -0.99 6.66 4.20 -1.33 -1.94 115.11 122.99 1f96 h GLN 27 Ca 0.24 -0.06 0.20 0.00 0.06 0.00 0.00 58.65 59.09 1f96 h GLN 27 Cb 0.12 -0.15 -0.11 0.00 0.30 0.00 0.00 27.48 27.64 1f96 h GLN 27 CO -0.15 0.50 0.59 0.00 -0.67 0.00 0.00 178.83 179.09 1f96 h ALA 28 N 1.17 1.66 0.12 3.87 0.00 -0.68 1.45 119.26 126.85 1f96 h ALA 28 Ca 0.19 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.19 1f96 h ALA 28 Cb -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1f96 h ALA 28 CO -0.04 -0.12 -0.06 -0.07 0.00 0.00 0.00 179.25 178.97 1f96 h LEU 29 N 0.69 -0.13 -1.04 0.00 3.38 -0.66 0.87 115.31 118.43 1f96 h LEU 29 Ca 0.59 -0.22 -0.10 0.00 0.09 0.00 0.00 57.88 58.24 1f96 h LEU 29 Cb 0.97 0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.74 1f96 h LEU 29 CO -0.41 0.15 -0.46 -0.33 0.09 0.00 0.00 178.44 177.48 1f96 h GLU 30 N -0.42 0.00 0.05 1.13 5.08 -0.83 1.05 114.58 120.64 1f96 h GLU 30 Ca -0.02 0.00 -0.25 0.00 -1.00 0.00 0.00 59.36 58.09 1f96 h GLU 30 Cb 0.34 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.57 1f96 h GLU 30 CO 0.03 0.46 -1.24 0.87 -1.00 0.00 0.00 179.01 178.13 1f96 h LYS 31 N 0.00 0.11 0.00 2.33 6.56 0.21 -3.43 116.57 122.35 1f96 h LYS 31 Ca -0.00 -0.19 0.00 0.00 -1.06 0.00 0.00 60.65 59.40 1f96 h LYS 31 Cb 0.86 0.07 0.00 0.00 -0.57 0.00 0.00 32.23 32.59 1f96 h LYS 31 CO 0.06 1.01 -0.31 0.66 -2.06 0.00 0.00 179.45 178.81 1f96 n TYR 32 N -3.38 0.00 -2.97 -1.35 4.01 0.29 -5.03 117.16 108.73 1f96 n TYR 32 Ca -0.07 0.00 -0.12 0.00 -0.16 0.00 0.00 57.90 57.55 1f96 n TYR 32 Cb 0.99 0.13 0.06 0.00 -0.31 0.00 0.00 39.34 40.22 1f96 n TYR 32 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 1f96 n ASN 33 N -2.14 -2.14 -3.50 7.72 2.85 0.36 -4.96 115.26 113.44 1f96 n ASN 33 Ca 0.00 -0.42 -0.11 0.00 -0.11 0.00 0.00 54.58 53.94 1f96 n ASN 33 Cb 0.16 -3.62 -0.10 0.00 1.24 0.00 0.00 39.78 37.46 1f96 n ASN 33 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1f96 s ILE 34 N -3.24 -0.52 0.25 -1.44 1.01 -1.26 -5.03 121.20 110.96 1f96 s ILE 34 Ca 0.02 0.04 -0.09 0.00 0.00 0.00 0.00 60.65 60.62 1f96 s ILE 34 Cb -0.01 -0.68 0.35 0.00 0.01 0.00 0.00 42.46 42.13 1f96 s ILE 34 CO 0.49 -0.05 1.59 -0.33 0.00 0.00 0.00 174.94 176.65 1f96 h GLU 35 N 8.23 0.02 0.44 2.79 5.08 -1.96 0.15 114.58 129.32 1f96 h GLU 35 Ca -0.17 -0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.18 1f96 h GLU 35 Cb 1.14 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.37 1f96 h GLU 35 CO 0.22 0.01 -0.36 -0.22 -1.00 0.00 0.00 179.01 177.65 1f96 h LYS 36 N 0.02 -0.77 -0.67 2.33 3.64 -1.97 -2.93 116.57 116.22 1f96 h LYS 36 Ca 0.43 0.05 0.04 0.00 -1.27 0.00 0.00 60.65 59.89 1f96 h LYS 36 Cb 0.70 0.18 -0.04 0.00 -0.41 0.00 0.00 32.23 32.65 1f96 h LYS 36 CO -0.84 -0.52 0.40 -0.44 -2.27 0.00 0.00 179.45 175.79 1f96 h ASP 37 N -0.80 0.65 -0.47 4.20 3.32 -1.64 -2.68 116.42 118.99 1f96 h ASP 37 Ca -0.04 0.01 0.09 0.00 0.02 0.00 0.00 57.03 57.11 1f96 h ASP 37 Cb 0.69 -0.13 -0.10 0.00 0.22 0.00 0.00 39.33 40.01 1f96 h ASP 37 CO -0.02 0.45 -0.28 0.40 -1.72 0.00 0.00 179.24 178.07 1f96 h ILE 38 N 0.78 0.27 -0.33 0.35 2.04 -0.62 -0.59 117.51 119.42 1f96 h ILE 38 Ca 0.27 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 66.07 1f96 h ILE 38 Cb 0.05 0.27 -0.02 0.00 -0.74 0.00 0.00 36.82 36.39 1f96 h ILE 38 CO -0.12 0.00 -0.05 0.00 0.00 0.00 0.00 178.15 177.98 1f96 h ALA 39 N 1.00 1.31 0.63 1.87 0.00 -1.34 -2.39 119.26 120.34 1f96 h ALA 39 Ca 0.21 -0.23 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 1f96 h ALA 39 Cb 0.51 -0.15 0.01 0.00 0.00 0.00 0.00 17.79 18.16 1f96 h ALA 39 CO -0.57 0.47 -0.30 0.00 0.00 0.00 0.00 179.25 178.84 1f96 h ALA 40 N 1.45 -0.87 -0.63 0.00 0.00 -0.82 -2.40 119.26 116.00 1f96 h ALA 40 Ca 0.10 -0.19 0.01 0.00 0.00 0.00 0.00 54.91 54.83 1f96 h ALA 40 Cb 0.40 0.33 -0.03 0.00 0.00 0.00 0.00 17.79 18.48 1f96 h ALA 40 CO 0.02 -0.81 0.42 1.12 0.00 0.00 0.00 179.25 180.00 1f96 h HIS 41 N -1.20 0.79 0.36 0.00 2.07 -1.32 -2.18 115.15 113.67 1f96 h HIS 41 Ca -0.09 0.02 -0.01 0.00 -2.85 0.00 0.00 60.37 57.44 1f96 h HIS 41 Cb 0.65 -0.27 -0.01 0.00 2.57 0.00 0.00 27.41 30.36 1f96 h HIS 41 CO 0.00 0.50 -0.23 0.82 -3.07 0.00 0.00 177.93 175.95 1f96 h ILE 42 N 0.85 0.51 -0.37 6.12 2.04 -1.52 -1.73 117.51 123.41 1f96 h ILE 42 Ca 0.23 0.00 0.03 0.00 1.00 0.00 0.00 64.86 66.12 1f96 h ILE 42 Cb -0.10 0.51 -0.02 0.00 -0.74 0.00 0.00 36.82 36.47 1f96 h ILE 42 CO -0.05 0.00 0.25 0.07 0.00 0.00 0.00 178.15 178.41 1f96 h LYS 43 N -0.58 0.35 -0.19 2.37 5.09 -1.35 -2.26 116.57 120.00 1f96 h LYS 43 Ca -0.03 -0.02 -0.03 0.00 0.09 0.00 0.00 60.65 60.66 1f96 h LYS 43 Cb 0.48 -0.08 -0.01 0.00 0.10 0.00 0.00 32.23 32.73 1f96 h LYS 43 CO 0.03 0.23 0.01 0.87 -2.09 0.00 0.00 179.45 178.50 1f96 h LYS 44 N 0.36 0.32 -0.67 0.07 1.57 -0.95 0.24 116.57 117.51 1f96 h LYS 44 Ca 0.15 -0.10 -0.01 0.00 -1.87 0.00 0.00 60.65 58.83 1f96 h LYS 44 Cb 0.16 -0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.40 1f96 h LYS 44 CO -0.03 0.51 0.38 0.93 -0.57 0.00 0.00 179.45 180.67 1f96 h GLU 45 N 0.09 0.93 -0.23 3.15 4.39 -0.83 -1.95 114.58 120.13 1f96 h GLU 45 Ca 0.05 -0.10 -0.14 0.00 0.34 0.00 0.00 59.36 59.52 1f96 h GLU 45 Cb 0.36 -0.19 -0.00 0.00 -0.10 0.00 0.00 28.75 28.82 1f96 h GLU 45 CO 0.01 0.68 -0.40 0.74 -1.16 0.00 0.00 179.01 178.88 1f96 h PHE 46 N 0.92 0.85 -0.13 4.33 -1.00 -1.36 -2.16 116.94 118.39 1f96 h PHE 46 Ca 0.24 -0.30 -0.05 0.00 2.81 0.00 0.00 57.97 60.67 1f96 h PHE 46 Cb 0.01 -0.16 -0.01 0.00 3.61 0.00 0.00 35.95 39.40 1f96 h PHE 46 CO -0.01 1.07 -0.15 0.38 -1.61 0.00 0.00 178.31 177.99 1f96 h ASP 47 N 0.39 0.19 -0.13 2.17 3.04 -0.84 0.82 116.42 122.07 1f96 h ASP 47 Ca 0.02 -0.04 -0.22 0.00 -3.24 0.00 0.00 57.03 53.54 1f96 h ASP 47 Cb 1.00 -0.05 0.01 0.00 -1.04 0.00 0.00 39.33 39.25 1f96 h ASP 47 CO 0.09 0.36 -0.78 0.50 -2.04 0.00 0.00 179.24 177.37 1f96 h LYS 48 N 0.20 0.75 0.00 4.15 1.63 -1.31 0.27 116.57 122.26 1f96 h LYS 48 Ca 0.04 -0.64 -0.06 0.00 -0.85 0.00 0.00 60.65 59.14 1f96 h LYS 48 Cb 0.38 0.14 -0.01 0.00 -0.60 0.00 0.00 32.23 32.15 1f96 h LYS 48 CO 0.02 1.25 -0.33 0.87 -3.45 0.00 0.00 179.45 177.81 1f96 h LYS 49 N 0.47 0.00 0.00 1.90 1.57 -1.05 -3.37 116.57 116.09 1f96 h LYS 49 Ca -0.06 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1f96 h LYS 49 Cb 1.42 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.73 1f96 h LYS 49 CO 0.16 0.92 -0.64 1.88 -0.57 0.00 0.00 179.45 181.20 1f96 h TYR 50 N -1.00 0.00 0.00 -1.35 -1.99 0.51 -3.50 116.97 109.64 1f96 h TYR 50 Ca -0.09 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.64 1f96 h TYR 50 Cb 1.01 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.74 1f96 h TYR 50 CO 0.21 0.00 0.00 -1.71 -0.00 0.00 0.00 178.16 176.66 1f96 n ASN 51 N -2.17 -0.46 -4.42 3.88 5.15 0.83 -4.98 115.26 113.09 1f96 n ASN 51 Ca 0.03 0.00 -0.30 0.00 -0.60 0.00 0.00 54.58 53.71 1f96 n ASN 51 Cb 0.45 0.29 0.21 0.00 -0.53 0.00 0.00 39.78 40.20 1f96 n ASN 51 CO 0.00 0.00 0.00 -0.81 1.40 0.00 0.00 177.26 177.85 1f96 n PRO 52 N 1.60 -1.84 -4.88 1.20 -0.04 -0.41 -4.60 135.00 126.04 1f96 n PRO 52 Ca 0.00 -0.51 -0.33 0.00 -0.04 0.00 0.00 63.50 62.63 1f96 n PRO 52 Cb 0.00 -2.01 -0.14 0.00 -0.04 0.00 0.00 33.50 31.31 1f96 n PRO 52 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1f96 s THR 53 N -2.37 2.95 -0.20 0.52 -1.32 -0.75 -4.69 115.64 109.77 1f96 s THR 53 Ca 0.64 -0.73 -0.09 0.00 -1.21 0.00 0.00 61.69 60.29 1f96 s THR 53 Cb -0.21 -2.19 -0.05 0.00 -1.51 0.00 0.00 72.50 68.55 1f96 s THR 53 CO 0.65 0.56 0.11 0.26 -2.21 0.00 0.00 174.62 173.99 1f96 s TRP 54 N -0.15 3.34 -0.12 9.09 0.52 -1.26 0.52 118.94 130.88 1f96 s TRP 54 Ca -0.01 0.23 -0.05 0.00 0.02 0.00 0.00 56.10 56.28 1f96 s TRP 54 Cb -0.14 -2.16 -0.04 0.00 -1.15 0.00 0.00 33.47 29.99 1f96 s TRP 54 CO 0.03 0.20 0.06 -1.01 0.02 0.00 0.00 176.95 176.25 1f96 s HIS 55 N 0.50 3.31 0.02 -1.98 3.76 0.69 -4.91 115.29 116.68 1f96 s HIS 55 Ca 0.06 0.24 -0.06 0.00 -0.15 0.00 0.00 55.06 55.16 1f96 s HIS 55 Cb -0.12 -1.92 -0.01 0.00 1.11 0.00 0.00 32.58 31.65 1f96 s HIS 55 CO -0.00 0.45 0.11 0.00 -0.85 0.00 0.00 174.74 174.45 1f96 s ILE 57 N -2.01 0.07 -0.21 0.00 1.01 -0.89 -4.96 121.20 114.21 1f96 s ILE 57 Ca -0.10 -0.56 -0.13 0.00 0.00 0.00 0.00 60.65 59.85 1f96 s ILE 57 Cb -0.05 -0.60 0.06 0.00 0.01 0.00 0.00 42.46 41.89 1f96 s ILE 57 CO -0.02 -0.31 0.53 -0.69 0.00 0.00 0.00 174.94 174.45 1f96 s VAL 58 N -1.48 -0.01 0.00 2.92 1.01 -1.26 -1.76 120.40 119.82 1f96 s VAL 58 Ca -0.13 0.04 0.00 0.00 0.00 0.00 0.00 61.98 61.89 1f96 s VAL 58 Cb -0.05 -0.76 0.00 0.00 0.00 0.00 0.00 36.38 35.56 1f96 s VAL 58 CO 0.03 0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.76 1f96 n GLY 59 N 3.96 0.77 1.87 4.51 0.00 -0.91 -4.66 105.19 110.73 1f96 n GLY 59 Ca -0.20 0.24 -0.01 0.00 0.00 0.00 0.00 46.02 46.05 1f96 n GLY 59 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1f96 n ARG 60 N 0.00 0.24 0.00 1.61 1.85 -1.26 -1.02 116.66 118.08 1f96 n ARG 60 Ca 0.00 -0.31 0.00 0.00 -1.00 0.00 0.00 57.85 56.54 1f96 n ARG 60 Cb 0.00 0.06 0.00 0.00 -1.05 0.00 0.00 32.46 31.47 1f96 n ARG 60 CO 0.00 0.00 0.00 -1.71 -0.01 0.00 0.00 177.63 175.91 1f96 n ASN 61 N -0.32 0.00 -3.64 2.89 4.05 -1.26 -4.99 115.26 111.98 1f96 n ASN 61 Ca -0.07 0.00 -0.06 0.00 0.45 0.00 0.00 54.58 54.90 1f96 n ASN 61 Cb 0.58 0.00 -0.07 0.00 1.23 0.00 0.00 39.78 41.52 1f96 n ASN 61 CO 0.00 0.00 0.00 0.72 -3.05 0.00 0.00 177.26 174.93 1f96 s PHE 62 N 0.00 -0.30 -0.04 1.20 -0.12 -1.26 -5.15 117.98 112.32 1f96 s PHE 62 Ca 0.00 0.71 -0.21 0.00 -0.05 0.00 0.00 56.93 57.38 1f96 s PHE 62 Cb 0.00 0.40 -0.05 0.00 -0.63 0.00 0.00 43.02 42.75 1f96 s PHE 62 CO 0.00 -0.14 0.60 0.20 -0.05 0.00 0.00 175.22 175.83 1f96 s GLY 63 N 0.22 2.58 0.01 1.99 0.00 -1.26 -5.07 107.32 105.79 1f96 s GLY 63 Ca 0.04 0.02 0.06 0.00 0.00 0.00 0.00 44.72 44.85 1f96 s GLY 63 CO -0.11 0.87 -0.19 -0.56 0.00 0.00 0.00 173.10 173.11 1f96 s SER 64 N 0.20 2.25 -0.15 1.64 0.01 -1.26 -5.12 113.70 111.26 1f96 s SER 64 Ca 0.32 -0.41 -0.06 0.00 1.31 0.00 0.00 55.95 57.11 1f96 s SER 64 Cb -0.18 -0.22 0.07 0.00 0.21 0.00 0.00 66.02 65.91 1f96 s SER 64 CO 0.16 0.19 0.33 -0.47 0.41 0.00 0.00 173.24 173.86 1f96 s TYR 65 N -0.60 -0.55 0.20 2.43 6.14 -1.26 -5.16 117.35 118.54 1f96 s TYR 65 Ca 0.07 1.17 -0.21 0.00 0.64 0.00 0.00 57.07 58.74 1f96 s TYR 65 Cb -0.08 0.11 0.05 0.00 0.42 0.00 0.00 41.96 42.46 1f96 s TYR 65 CO 0.00 -0.38 0.61 0.08 0.64 0.00 0.00 175.55 176.50 1f96 s VAL 66 N 2.29 0.01 0.42 3.14 1.01 -1.26 -5.18 120.40 120.83 1f96 s VAL 66 Ca -0.02 -0.47 0.03 0.00 0.00 0.00 0.00 61.98 61.52 1f96 s VAL 66 Cb -0.12 -1.41 -0.00 0.00 0.00 0.00 0.00 36.38 34.85 1f96 s VAL 66 CO -0.10 -0.04 0.61 0.42 0.00 0.00 0.00 175.10 175.99 1f96 s THR 67 N -3.83 3.87 -0.23 3.92 -4.23 -1.26 -5.12 115.64 108.76 1f96 s THR 67 Ca 0.06 -0.69 -0.27 0.00 -1.18 0.00 0.00 61.69 59.61 1f96 s THR 67 Cb -0.02 -3.40 0.12 0.00 1.34 0.00 0.00 72.50 70.54 1f96 s THR 67 CO -0.05 -0.23 1.00 -1.38 -0.54 0.00 0.00 174.62 173.41 1f96 s HIS 68 N -2.44 -0.46 0.39 3.99 -3.43 -1.26 -4.86 115.29 107.21 1f96 s HIS 68 Ca 0.48 1.01 -0.25 0.00 -0.80 0.00 0.00 55.06 55.50 1f96 s HIS 68 Cb -0.10 0.39 -0.09 0.00 -1.43 0.00 0.00 32.58 31.35 1f96 s HIS 68 CO 0.36 -0.29 1.09 -2.00 -2.00 0.00 0.00 174.74 171.90 1f96 s GLU 69 N -0.26 4.16 0.53 -0.38 2.12 -1.14 -4.98 118.70 118.75 1f96 s GLU 69 Ca 0.01 1.63 -0.21 0.00 0.36 0.00 0.00 54.97 56.77 1f96 s GLU 69 Cb -0.03 -2.63 -0.07 0.00 0.26 0.00 0.00 34.13 31.65 1f96 s GLU 69 CO -0.03 -0.17 0.95 0.25 -0.54 0.00 0.00 175.26 175.72 1f96 n THR 70 N 0.07 3.09 -3.14 -1.70 -2.24 -1.26 -2.35 114.28 106.75 1f96 n THR 70 Ca 0.04 -0.50 -0.22 0.00 -2.27 0.00 0.00 64.05 61.11 1f96 n THR 70 Cb 0.48 -1.13 0.05 0.00 -2.10 0.00 0.00 70.33 67.63 1f96 n THR 70 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1f96 n LYS 71 N -0.49 -5.48 -2.76 -0.78 4.76 -1.26 -4.90 118.16 107.25 1f96 n LYS 71 Ca 0.12 0.84 -0.09 0.00 -2.87 0.00 0.00 58.31 56.30 1f96 n LYS 71 Cb 0.44 -5.63 0.08 0.00 -1.84 0.00 0.00 35.03 28.08 1f96 n LYS 71 CO 0.00 0.00 0.00 0.72 -1.37 0.00 0.00 177.40 176.75 1f96 n HIS 72 N -4.57 -1.83 -3.78 2.13 8.25 -0.99 -4.67 115.22 109.76 1f96 n HIS 72 Ca -0.07 -2.32 -0.13 0.00 -0.26 0.00 0.00 57.72 54.94 1f96 n HIS 72 Cb 0.60 1.12 -0.12 0.00 1.12 0.00 0.00 29.99 32.71 1f96 n HIS 72 CO 0.00 0.00 0.00 0.12 0.64 0.00 0.00 176.34 177.10 1f96 s PHE 73 N -0.52 -0.25 -0.24 4.41 2.19 -0.66 -3.08 117.98 119.82 1f96 s PHE 73 Ca 0.25 0.61 -0.26 0.00 0.33 0.00 0.00 56.93 57.86 1f96 s PHE 73 Cb 0.36 0.06 0.07 0.00 -1.31 0.00 0.00 43.02 42.21 1f96 s PHE 73 CO -0.06 -0.14 0.73 -1.50 1.83 0.00 0.00 175.22 176.08 1f96 s ILE 74 N 0.45 0.00 -0.07 3.12 2.07 -0.37 -1.63 121.20 124.77 1f96 s ILE 74 Ca -0.03 0.00 -0.07 0.00 -1.41 0.00 0.00 60.65 59.14 1f96 s ILE 74 Cb -0.04 -1.00 0.02 0.00 0.13 0.00 0.00 42.46 41.57 1f96 s ILE 74 CO -0.02 0.00 0.20 -0.47 -1.91 0.00 0.00 174.94 172.74 1f96 s TYR 75 N 0.18 -0.20 -0.28 3.50 6.14 -1.12 -1.42 117.35 124.15 1f96 s TYR 75 Ca -0.01 0.49 -0.24 0.00 0.64 0.00 0.00 57.07 57.95 1f96 s TYR 75 Cb -0.04 0.07 0.13 0.00 0.42 0.00 0.00 41.96 42.53 1f96 s TYR 75 CO 0.02 -0.13 1.07 -0.59 0.64 0.00 0.00 175.55 176.55 1f96 s PHE 76 N -0.04 -0.45 0.36 4.97 -0.71 -0.44 -0.61 117.98 121.06 1f96 s PHE 76 Ca -0.01 1.06 -0.09 0.00 -1.04 0.00 0.00 56.93 56.84 1f96 s PHE 76 Cb -0.02 0.37 -0.06 0.00 -1.21 0.00 0.00 43.02 42.10 1f96 s PHE 76 CO 0.00 -0.22 0.69 0.71 -1.34 0.00 0.00 175.22 175.07 1f96 s TYR 77 N 0.34 3.46 -0.21 3.49 1.51 0.52 -1.45 117.35 125.01 1f96 s TYR 77 Ca 0.02 0.93 -0.13 0.00 -1.01 0.00 0.00 57.07 56.88 1f96 s TYR 77 Cb -0.05 -2.34 0.07 0.00 -0.11 0.00 0.00 41.96 39.53 1f96 s TYR 77 CO -0.08 0.01 0.53 -1.17 -1.11 0.00 0.00 175.55 173.72 1f96 s LEU 78 N -3.66 -0.40 0.00 -1.29 2.96 -0.82 -0.49 118.68 114.97 1f96 s LEU 78 Ca 0.49 1.14 0.00 0.00 -0.22 0.00 0.00 54.13 55.54 1f96 s LEU 78 Cb -0.10 1.78 0.00 0.00 0.50 0.00 0.00 46.19 48.37 1f96 s LEU 78 CO 0.30 -0.21 0.00 0.61 -1.32 0.00 0.00 176.35 175.73 1f96 n GLY 79 N 4.13 0.88 2.54 7.98 0.00 -1.26 -1.63 105.19 117.83 1f96 n GLY 79 Ca -0.21 0.58 -0.02 0.00 0.00 0.00 0.00 46.02 46.36 1f96 n GLY 79 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1f96 n GLN 80 N 0.00 1.18 -3.67 1.61 6.02 -1.26 -5.12 117.38 116.15 1f96 n GLN 80 Ca 0.00 -1.11 -0.10 0.00 -0.01 0.00 0.00 57.00 55.77 1f96 n GLN 80 Cb 0.00 0.34 -0.09 0.00 1.02 0.00 0.00 30.24 31.51 1f96 n GLN 80 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 1f96 s VAL 81 N 0.12 -0.01 0.21 5.09 -7.23 -0.65 -4.81 120.40 113.13 1f96 s VAL 81 Ca 0.09 0.03 -0.30 0.00 -1.81 0.00 0.00 61.98 59.99 1f96 s VAL 81 Cb 0.39 -0.83 -0.08 0.00 0.56 0.00 0.00 36.38 36.42 1f96 s VAL 81 CO -0.11 0.01 1.06 0.00 -0.31 0.00 0.00 175.10 175.75 1f96 s ALA 82 N 1.16 3.37 0.01 1.32 0.00 -0.19 -1.95 121.76 125.47 1f96 s ALA 82 Ca -0.07 0.78 0.08 0.00 0.00 0.00 0.00 51.96 52.75 1f96 s ALA 82 Cb -0.06 -3.31 -0.02 0.00 0.00 0.00 0.00 23.12 19.73 1f96 s ALA 82 CO -0.11 -0.10 -0.23 0.42 0.00 0.00 0.00 175.76 175.73 1f96 s ILE 83 N -0.68 1.87 -0.05 0.00 1.01 -0.53 -2.14 121.20 120.69 1f96 s ILE 83 Ca 0.46 -1.13 -0.04 0.00 0.00 0.00 0.00 60.65 59.94 1f96 s ILE 83 Cb -0.29 -1.58 0.01 0.00 0.01 0.00 0.00 42.46 40.61 1f96 s ILE 83 CO 0.36 0.42 0.13 -0.22 0.00 0.00 0.00 174.94 175.62 1f96 s LEU 84 N -0.84 1.47 -0.14 2.97 2.96 -0.72 -1.33 118.68 123.05 1f96 s LEU 84 Ca 0.09 0.26 -0.16 0.00 -0.22 0.00 0.00 54.13 54.10 1f96 s LEU 84 Cb -0.09 0.43 0.04 0.00 0.50 0.00 0.00 46.19 47.07 1f96 s LEU 84 CO 0.00 -0.05 0.44 -0.22 -1.32 0.00 0.00 176.35 175.20 1f96 s LEU 85 N 0.14 0.34 -0.30 -0.68 2.96 -0.51 -2.10 118.68 118.53 1f96 s LEU 85 Ca -0.01 0.79 -0.18 0.00 -0.22 0.00 0.00 54.13 54.51 1f96 s LEU 85 Cb -0.02 1.53 0.20 0.00 0.50 0.00 0.00 46.19 48.40 1f96 s LEU 85 CO -0.00 -0.21 1.25 0.72 -1.32 0.00 0.00 176.35 176.80 1f96 s PHE 86 N -0.01 -0.14 0.48 5.38 -0.71 -0.71 -1.24 117.98 121.03 1f96 s PHE 86 Ca -0.02 0.30 0.05 0.00 -1.04 0.00 0.00 56.93 56.22 1f96 s PHE 86 Cb -0.03 0.18 0.02 0.00 -1.21 0.00 0.00 43.02 41.98 1f96 s PHE 86 CO 0.01 -0.07 0.67 -1.59 -1.34 0.00 0.00 175.22 172.90 1f96 s LYS 87 N 0.84 2.67 -0.09 1.99 -2.85 -1.18 -0.23 119.74 120.90 1f96 s LYS 87 Ca -0.05 -1.07 -0.07 0.00 -1.00 0.00 0.00 55.97 53.79 1f96 s LYS 87 Cb -0.03 -2.64 0.03 0.00 -2.06 0.00 0.00 37.83 33.13 1f96 s LYS 87 CO -0.12 -0.49 0.23 -1.12 0.10 0.00 0.00 175.35 173.96 1f96 s SER 88 N -4.40 -0.25 0.00 0.03 0.01 0.18 -2.87 113.70 106.41 1f96 s SER 88 Ca 0.56 0.48 0.00 0.00 1.31 0.00 0.00 55.95 58.31 1f96 s SER 88 Cb -0.10 0.44 0.00 0.00 0.21 0.00 0.00 66.02 66.57 1f96 s SER 88 CO 0.36 -0.12 0.50 0.61 0.41 0.00 0.00 173.24 175.00