#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 1.67 3.83 -2.80 0.00 -0.08 -1.26 -1.96 116.55 115.95 1f96 n ASP 3 Ca 0.00 1.16 -0.20 0.00 -1.51 0.00 0.00 54.79 54.24 1f96 n ASP 3 Cb 0.00 -1.59 0.04 0.00 2.34 0.00 0.00 41.12 41.91 1f96 n ASP 3 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 1f96 n ARG 4 N 1.89 -5.14 0.27 -0.67 1.74 -1.26 -4.86 116.66 108.62 1f96 n ARG 4 Ca 0.07 0.75 0.18 0.00 -0.77 0.00 0.00 57.85 58.09 1f96 n ARG 4 Cb 0.37 -5.37 0.96 0.00 -1.02 0.00 0.00 32.46 27.40 1f96 n ARG 4 CO 0.00 0.00 0.00 1.57 -1.52 0.00 0.00 177.63 177.68 1f96 h LYS 5 N -1.60 0.00 -5.60 5.56 -0.00 -1.79 -3.45 116.57 109.70 1f96 h LYS 5 Ca -0.47 0.00 -0.73 0.00 -0.00 0.00 0.00 60.65 59.46 1f96 h LYS 5 Cb 1.31 0.00 0.05 0.00 -0.00 0.00 0.00 32.23 33.60 1f96 h LYS 5 CO 0.48 0.00 0.01 0.00 -0.00 0.00 0.00 179.45 179.95 1f96 n ALA 6 N -1.98 -3.39 -2.84 0.07 0.00 -1.26 -4.93 120.51 106.18 1f96 n ALA 6 Ca -0.02 0.55 -0.37 0.00 0.00 0.00 0.00 53.44 53.60 1f96 n ALA 6 Cb 0.08 -1.63 -0.07 0.00 0.00 0.00 0.00 19.45 17.84 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 -0.07 5.38 0.03 0.00 -7.23 -0.26 -4.90 120.40 113.35 1f96 s VAL 7 Ca 0.83 0.16 -0.02 0.00 -1.81 0.00 0.00 61.98 61.14 1f96 s VAL 7 Cb -1.16 -3.35 -0.04 0.00 0.56 0.00 0.00 36.38 32.38 1f96 s VAL 7 CO 0.53 0.59 0.22 -0.63 -0.31 0.00 0.00 175.10 175.50 1f96 s ILE 8 N -0.81 5.38 0.00 -0.62 1.09 -1.26 -0.29 121.20 124.68 1f96 s ILE 8 Ca 0.14 -0.18 0.00 0.00 -1.10 0.00 0.00 60.65 59.51 1f96 s ILE 8 Cb -0.12 -3.58 0.00 0.00 -1.06 0.00 0.00 42.46 37.70 1f96 s ILE 8 CO 0.03 0.25 0.00 0.29 -0.10 0.00 0.00 174.94 175.41 1f96 n LYS 9 N 0.68 0.00 -1.95 2.79 4.76 -0.79 -4.91 118.16 118.74 1f96 n LYS 9 Ca -0.08 0.00 -0.37 0.00 -2.87 0.00 0.00 58.31 54.98 1f96 n LYS 9 Cb 0.52 -0.12 0.04 0.00 -1.84 0.00 0.00 35.03 33.63 1f96 n LYS 9 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1f96 n ASN 10 N -2.25 7.11 -4.71 4.39 4.13 -1.14 -4.96 115.26 117.82 1f96 n ASN 10 Ca 0.00 -3.82 -0.42 0.00 1.68 0.00 0.00 54.58 52.02 1f96 n ASN 10 Cb 0.00 -0.96 -0.03 0.00 -1.54 0.00 0.00 39.78 37.25 1f96 n ASN 10 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1f96 s ALA 11 N -3.97 3.84 -0.43 5.41 0.00 -1.26 -2.93 121.76 122.42 1f96 s ALA 11 Ca 0.53 1.46 0.08 0.00 0.00 0.00 0.00 51.96 54.03 1f96 s ALA 11 Cb 0.44 -3.69 0.34 0.00 0.00 0.00 0.00 23.12 20.21 1f96 s ALA 11 CO -0.34 -0.96 1.03 -0.25 0.00 0.00 0.00 175.76 175.25 1f96 n ASP 12 N 4.46 -1.33 -3.63 0.00 9.92 -0.10 -4.97 116.55 120.91 1f96 n ASP 12 Ca 0.16 -3.38 -0.03 0.00 -0.53 0.00 0.00 54.79 51.01 1f96 n ASP 12 Cb 0.37 1.09 -0.02 0.00 -0.64 0.00 0.00 41.12 41.92 1f96 n ASP 12 CO 0.00 0.00 0.00 -0.32 0.13 0.00 0.00 177.20 177.01 1f96 s MET 13 N -0.57 0.11 0.20 -1.24 1.75 -1.24 -2.00 119.30 116.30 1f96 s MET 13 Ca 0.27 -0.03 -0.25 0.00 -1.25 0.00 0.00 55.69 54.42 1f96 s MET 13 Cb 0.32 0.05 -0.16 0.00 2.84 0.00 0.00 34.83 37.89 1f96 s MET 13 CO -0.06 -0.05 0.45 0.43 -0.65 0.00 0.00 175.02 175.15 1f96 n SER 14 N 0.05 -1.24 -0.16 1.11 7.64 -1.26 -4.55 113.62 115.21 1f96 n SER 14 Ca 0.03 1.02 -0.02 0.00 1.01 0.00 0.00 58.87 60.91 1f96 n SER 14 Cb 0.57 -0.87 0.06 0.00 -1.01 0.00 0.00 64.21 62.96 1f96 n SER 14 CO 0.00 0.00 0.00 -0.33 -3.01 0.00 0.00 175.04 171.70 1f96 h GLU 15 N 0.88 0.11 -0.71 1.43 5.08 -2.00 -0.37 114.58 119.01 1f96 h GLU 15 Ca -0.26 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.09 1f96 h GLU 15 Cb 1.32 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 30.51 1f96 h GLU 15 CO 0.52 0.07 0.44 1.05 -1.00 0.00 0.00 179.01 180.09 1f96 h GLU 16 N 0.11 0.95 -0.03 2.33 4.11 -1.98 0.29 114.58 120.36 1f96 h GLU 16 Ca 0.25 -0.08 -0.00 0.00 0.07 0.00 0.00 59.36 59.60 1f96 h GLU 16 Cb 0.37 -0.20 -0.00 0.00 0.50 0.00 0.00 28.75 29.41 1f96 h GLU 16 CO -0.41 0.66 0.02 0.52 0.07 0.00 0.00 179.01 179.87 1f96 h MET 17 N 0.96 0.05 -0.75 1.06 2.86 -1.61 0.18 114.93 117.67 1f96 h MET 17 Ca 0.26 -0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.86 1f96 h MET 17 Cb -0.06 -0.01 -0.03 0.00 0.06 0.00 0.00 31.60 31.55 1f96 h MET 17 CO -0.05 0.07 0.33 -0.56 1.06 0.00 0.00 176.91 177.77 1f96 h GLN 18 N 0.00 1.11 -0.73 1.72 3.07 -0.88 -1.18 115.11 118.21 1f96 h GLN 18 Ca 0.01 -0.18 -0.07 0.00 0.09 0.00 0.00 58.65 58.50 1f96 h GLN 18 Cb 0.04 -0.19 -0.03 0.00 0.08 0.00 0.00 27.48 27.38 1f96 h GLN 18 CO -0.00 0.88 0.20 0.37 0.09 0.00 0.00 178.83 180.37 1f96 h GLN 19 N 1.07 1.16 -0.65 0.06 5.75 -0.69 -1.93 115.11 119.88 1f96 h GLN 19 Ca 0.26 -0.27 -0.06 0.00 -0.15 0.00 0.00 58.65 58.43 1f96 h GLN 19 Cb 0.17 -0.16 -0.03 0.00 1.07 0.00 0.00 27.48 28.53 1f96 h GLN 19 CO -0.03 1.00 0.18 0.22 -2.65 0.00 0.00 178.83 177.55 1f96 h ASP 20 N 1.10 0.95 -0.27 -0.69 3.58 -0.20 -1.01 116.42 119.88 1f96 h ASP 20 Ca 0.23 -0.18 -0.02 0.00 0.42 0.00 0.00 57.03 57.48 1f96 h ASP 20 Cb 0.35 -0.25 -0.01 0.00 1.72 0.00 0.00 39.33 41.14 1f96 h ASP 20 CO -0.00 0.90 0.07 0.28 -2.88 0.00 0.00 179.24 177.61 1f96 h SER 21 N 0.97 0.40 -0.27 2.28 0.02 -0.87 0.57 113.55 116.65 1f96 h SER 21 Ca 0.21 -0.22 0.01 0.00 -0.84 0.00 0.00 61.79 60.94 1f96 h SER 21 Cb 0.31 -0.10 -0.02 0.00 0.14 0.00 0.00 62.40 62.73 1f96 h SER 21 CO -0.00 0.52 0.16 0.58 -1.14 0.00 0.00 176.83 176.95 1f96 h VAL 22 N 0.26 1.05 -0.27 2.27 2.07 -1.10 0.58 116.25 121.11 1f96 h VAL 22 Ca 0.08 -0.12 -0.07 0.00 0.82 0.00 0.00 66.70 67.42 1f96 h VAL 22 Cb 0.27 0.68 -0.01 0.00 -1.52 0.00 0.00 31.29 30.71 1f96 h VAL 22 CO -0.00 0.06 -0.11 1.05 0.02 0.00 0.00 177.57 178.59 1f96 h GLU 23 N 0.34 0.54 -0.28 1.57 4.11 -1.08 -1.73 114.58 118.04 1f96 h GLU 23 Ca 0.10 -0.23 -0.03 0.00 0.07 0.00 0.00 59.36 59.27 1f96 h GLU 23 Cb -0.02 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.20 1f96 h GLU 23 CO -0.04 0.78 0.03 0.00 0.07 0.00 0.00 179.01 179.86 1f96 h ALA 25 N 1.64 0.54 -0.30 0.00 0.00 0.35 -2.43 119.26 119.05 1f96 h ALA 25 Ca 0.09 -0.48 0.01 0.00 0.00 0.00 0.00 54.91 54.53 1f96 h ALA 25 Cb 0.22 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 1f96 h ALA 25 CO 0.00 0.68 0.19 1.15 0.00 0.00 0.00 179.25 181.27 1f96 h THR 26 N 0.74 1.06 -0.18 0.00 2.02 -0.68 -2.12 112.91 113.74 1f96 h THR 26 Ca 0.05 -0.13 0.02 0.00 0.77 0.00 0.00 66.41 67.11 1f96 h THR 26 Cb 1.04 0.64 -0.02 0.00 -1.74 0.00 0.00 68.15 68.07 1f96 h THR 26 CO 0.11 0.07 0.03 -0.61 0.37 0.00 0.00 175.52 175.49 1f96 h GLN 27 N 0.39 0.10 -0.95 6.66 4.15 -1.29 -1.70 115.11 122.47 1f96 h GLN 27 Ca 0.11 -0.01 0.21 0.00 0.77 0.00 0.00 58.65 59.73 1f96 h GLN 27 Cb -0.03 -0.02 -0.11 0.00 0.21 0.00 0.00 27.48 27.52 1f96 h GLN 27 CO -0.04 0.07 0.52 0.00 -1.93 0.00 0.00 178.83 177.45 1f96 h ALA 28 N 1.13 1.57 0.21 3.38 0.00 -1.08 0.98 119.26 125.45 1f96 h ALA 28 Ca 0.08 0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.10 1f96 h ALA 28 Cb 0.08 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.89 1f96 h ALA 28 CO -0.11 -0.20 -0.10 -0.07 0.00 0.00 0.00 179.25 178.77 1f96 h LEU 29 N 0.59 -0.24 -2.23 0.00 3.38 -0.66 -0.67 115.31 115.48 1f96 h LEU 29 Ca 0.57 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.52 1f96 h LEU 29 Cb 0.99 0.06 -0.00 0.00 0.09 0.00 0.00 40.66 41.80 1f96 h LEU 29 CO -0.45 -0.15 -0.05 -0.33 0.09 0.00 0.00 178.44 177.55 1f96 h GLU 30 N -0.31 0.00 0.03 1.13 5.08 -0.64 1.61 114.58 121.48 1f96 h GLU 30 Ca -0.03 0.00 -0.22 0.00 -1.00 0.00 0.00 59.36 58.11 1f96 h GLU 30 Cb 0.24 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.47 1f96 h GLU 30 CO 0.05 0.05 -1.00 0.87 -1.00 0.00 0.00 179.01 177.98 1f96 h LYS 31 N 0.00 0.13 0.00 2.33 6.56 -0.15 -3.43 116.57 122.01 1f96 h LYS 31 Ca -0.00 -0.18 0.00 0.00 -1.06 0.00 0.00 60.65 59.41 1f96 h LYS 31 Cb 0.14 0.06 0.00 0.00 -0.57 0.00 0.00 32.23 31.86 1f96 h LYS 31 CO 0.01 1.02 0.00 0.66 -2.06 0.00 0.00 179.45 179.07 1f96 n TYR 32 N -3.52 0.00 -2.52 -1.35 4.01 -0.33 -5.07 117.16 108.39 1f96 n TYR 32 Ca -0.03 0.00 -0.06 0.00 -0.16 0.00 0.00 57.90 57.65 1f96 n TYR 32 Cb 0.90 0.00 0.03 0.00 -0.31 0.00 0.00 39.34 39.96 1f96 n TYR 32 CO 0.00 0.00 0.00 0.09 -0.46 0.00 0.00 176.86 176.49 1f96 n ASN 33 N -1.42 -2.18 -3.75 7.72 3.02 0.54 -5.02 115.26 114.18 1f96 n ASN 33 Ca 0.00 -0.20 -0.14 0.00 -0.03 0.00 0.00 54.58 54.21 1f96 n ASN 33 Cb 0.00 -2.04 -0.15 0.00 -0.61 0.00 0.00 39.78 36.99 1f96 n ASN 33 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1f96 s ILE 34 N -3.12 -0.06 0.29 2.41 -1.09 -1.26 -5.04 121.20 113.34 1f96 s ILE 34 Ca 0.02 0.19 0.05 0.00 -2.23 0.00 0.00 60.65 58.68 1f96 s ILE 34 Cb -0.01 -0.22 0.29 0.00 -1.58 0.00 0.00 42.46 40.93 1f96 s ILE 34 CO 0.24 0.08 1.73 1.05 -1.23 0.00 0.00 174.94 176.82 1f96 h GLU 35 N 7.30 0.54 0.53 2.79 4.11 -1.97 -1.04 114.58 126.84 1f96 h GLU 35 Ca -0.42 -0.03 -0.03 0.00 0.07 0.00 0.00 59.36 58.95 1f96 h GLU 35 Cb 1.14 -0.12 0.01 0.00 0.50 0.00 0.00 28.75 30.27 1f96 h GLU 35 CO 0.42 0.36 -0.26 -0.22 0.07 0.00 0.00 179.01 179.38 1f96 h LYS 36 N 0.56 -0.69 -0.75 1.06 3.64 -1.96 -3.17 116.57 115.25 1f96 h LYS 36 Ca 0.56 0.05 0.11 0.00 -1.27 0.00 0.00 60.65 60.10 1f96 h LYS 36 Cb 0.98 0.16 -0.08 0.00 -0.41 0.00 0.00 32.23 32.88 1f96 h LYS 36 CO -0.45 -0.40 0.37 -0.44 -2.27 0.00 0.00 179.45 176.26 1f96 h ASP 37 N -0.86 0.47 -0.83 4.20 5.19 -1.78 -2.00 116.42 120.81 1f96 h ASP 37 Ca -0.07 0.07 0.20 0.00 -0.62 0.00 0.00 57.03 56.61 1f96 h ASP 37 Cb 0.61 -0.01 -0.13 0.00 0.18 0.00 0.00 39.33 39.98 1f96 h ASP 37 CO 0.12 0.25 0.23 0.40 -3.12 0.00 0.00 179.24 177.12 1f96 h ILE 38 N 0.60 0.41 -0.78 0.35 2.04 -1.19 0.39 117.51 119.35 1f96 h ILE 38 Ca 0.38 -0.09 -0.01 0.00 1.00 0.00 0.00 64.86 66.15 1f96 h ILE 38 Cb 0.46 0.13 -0.04 0.00 -0.74 0.00 0.00 36.82 36.63 1f96 h ILE 38 CO -0.30 0.05 0.45 0.00 0.00 0.00 0.00 178.15 178.35 1f96 h ALA 39 N 1.71 1.34 -0.16 1.87 0.00 -1.38 -2.51 119.26 120.12 1f96 h ALA 39 Ca 0.50 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 55.31 1f96 h ALA 39 Cb 0.94 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 1f96 h ALA 39 CO -0.58 0.56 0.10 0.00 0.00 0.00 0.00 179.25 179.32 1f96 h ALA 40 N 1.43 0.20 0.72 0.00 0.00 -0.19 0.77 119.26 122.19 1f96 h ALA 40 Ca 0.28 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 55.12 1f96 h ALA 40 Cb -0.02 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 17.71 1f96 h ALA 40 CO -0.05 -0.29 -0.35 0.45 0.00 0.00 0.00 179.25 179.01 1f96 h HIS 41 N 0.19 -0.90 -0.52 0.00 -0.00 -1.18 -2.07 115.15 110.67 1f96 h HIS 41 Ca 0.06 -0.02 -0.02 0.00 -0.00 0.00 0.00 60.37 60.38 1f96 h HIS 41 Cb 0.02 0.30 -0.03 0.00 -0.00 0.00 0.00 27.41 27.70 1f96 h HIS 41 CO -0.06 -0.55 0.23 0.82 -0.00 0.00 0.00 177.93 178.37 1f96 h ILE 42 N -0.98 1.18 0.69 2.45 2.04 -1.47 -1.30 117.51 120.13 1f96 h ILE 42 Ca -0.10 -0.55 -0.03 0.00 1.00 0.00 0.00 64.86 65.18 1f96 h ILE 42 Cb 0.75 0.54 0.01 0.00 -0.74 0.00 0.00 36.82 37.38 1f96 h ILE 42 CO 0.16 0.22 -0.33 0.50 0.00 0.00 0.00 178.15 178.70 1f96 h LYS 43 N 0.74 -0.90 -0.24 2.37 3.11 -0.75 -2.18 116.57 118.71 1f96 h LYS 43 Ca 0.18 0.06 -0.01 0.00 -2.81 0.00 0.00 60.65 58.07 1f96 h LYS 43 Cb 0.12 0.20 -0.01 0.00 -1.00 0.00 0.00 32.23 31.54 1f96 h LYS 43 CO -0.02 -0.58 0.10 1.57 -2.81 0.00 0.00 179.45 177.71 1f96 h LYS 44 N -1.19 0.36 -0.60 1.90 2.10 -1.38 0.33 116.57 118.10 1f96 h LYS 44 Ca -0.10 -0.07 0.08 0.00 -2.00 0.00 0.00 60.65 58.57 1f96 h LYS 44 Cb 0.74 -0.06 -0.06 0.00 -0.90 0.00 0.00 32.23 31.94 1f96 h LYS 44 CO 0.16 0.41 0.27 1.49 -2.00 0.00 0.00 179.45 179.77 1f96 h GLU 45 N 0.24 0.47 0.12 0.07 4.57 -1.33 0.88 114.58 119.59 1f96 h GLU 45 Ca 0.08 -0.03 -0.23 0.00 -1.18 0.00 0.00 59.36 58.00 1f96 h GLU 45 Cb 0.18 -0.11 0.02 0.00 -0.16 0.00 0.00 28.75 28.69 1f96 h GLU 45 CO -0.01 0.31 -0.97 0.74 -1.18 0.00 0.00 179.01 177.90 1f96 h PHE 46 N 0.48 0.76 -0.42 0.92 -1.00 -1.29 -2.02 116.94 114.37 1f96 h PHE 46 Ca 0.29 -0.49 0.00 0.00 2.81 0.00 0.00 57.97 60.58 1f96 h PHE 46 Cb 0.30 -0.05 -0.02 0.00 3.61 0.00 0.00 35.95 39.78 1f96 h PHE 46 CO -0.13 1.35 0.26 -0.44 -1.61 0.00 0.00 178.31 177.74 1f96 h ASP 47 N -0.05 0.49 0.22 2.17 5.19 -0.12 0.98 116.42 125.29 1f96 h ASP 47 Ca -0.15 -0.02 -0.31 0.00 -0.62 0.00 0.00 57.03 55.93 1f96 h ASP 47 Cb 1.71 -0.12 0.03 0.00 0.18 0.00 0.00 39.33 41.13 1f96 h ASP 47 CO 0.19 0.37 -1.38 0.50 -3.12 0.00 0.00 179.24 175.79 1f96 h LYS 48 N 0.57 0.48 0.00 3.56 1.63 -0.90 -1.92 116.57 119.99 1f96 h LYS 48 Ca 0.15 -0.81 -0.00 0.00 -0.85 0.00 0.00 60.65 59.14 1f96 h LYS 48 Cb -0.04 0.30 -0.00 0.00 -0.60 0.00 0.00 32.23 31.89 1f96 h LYS 48 CO -0.03 1.39 -0.05 -0.22 -3.45 0.00 0.00 179.45 177.09 1f96 h LYS 49 N 0.03 0.00 0.00 1.90 1.63 -1.01 -3.38 116.57 115.73 1f96 h LYS 49 Ca -0.25 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.55 1f96 h LYS 49 Cb 2.05 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 33.68 1f96 h LYS 49 CO 0.24 0.19 -0.59 0.66 -3.45 0.00 0.00 179.45 176.50 1f96 n TYR 50 N -4.74 0.47 0.00 1.91 4.02 0.33 -5.06 117.16 114.09 1f96 n TYR 50 Ca -0.03 0.14 0.00 0.00 -0.01 0.00 0.00 57.90 58.00 1f96 n TYR 50 Cb 0.11 -0.60 0.00 0.00 -0.02 0.00 0.00 39.34 38.83 1f96 n TYR 50 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 1f96 n ASN 51 N -2.01 -0.16 -4.63 7.72 3.02 -0.51 -4.96 115.26 113.72 1f96 n ASN 51 Ca 0.04 0.00 -0.29 0.00 -0.03 0.00 0.00 54.58 54.30 1f96 n ASN 51 Cb 0.42 0.26 0.19 0.00 -0.61 0.00 0.00 39.78 40.04 1f96 n ASN 51 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1f96 s PRO 52 N -4.79 0.11 -0.17 3.52 0.04 -0.89 -4.41 135.00 128.41 1f96 s PRO 52 Ca 0.00 0.61 -0.00 0.00 0.04 0.00 0.00 61.00 61.65 1f96 s PRO 52 Cb 0.00 -1.69 0.00 0.00 0.04 0.00 0.00 34.50 32.85 1f96 s PRO 52 CO 0.00 -2.97 -0.15 -0.08 0.04 0.00 0.00 177.00 173.84 1f96 s THR 53 N -2.84 2.59 -0.16 1.26 -1.32 -0.92 -4.71 115.64 109.54 1f96 s THR 53 Ca 0.66 -0.78 -0.17 0.00 -1.21 0.00 0.00 61.69 60.19 1f96 s THR 53 Cb -0.20 -2.11 -0.04 0.00 -1.51 0.00 0.00 72.50 68.64 1f96 s THR 53 CO 0.59 0.51 0.45 0.26 -2.21 0.00 0.00 174.62 174.22 1f96 s TRP 54 N 1.06 3.45 -0.12 9.09 0.52 -1.26 -0.31 118.94 131.37 1f96 s TRP 54 Ca -0.01 0.78 -0.16 0.00 0.02 0.00 0.00 56.10 56.73 1f96 s TRP 54 Cb -0.15 -2.55 -0.05 0.00 -1.15 0.00 0.00 33.47 29.58 1f96 s TRP 54 CO -0.04 0.08 0.39 -1.01 0.02 0.00 0.00 176.95 176.39 1f96 s HIS 55 N 0.97 3.53 -0.00 -1.98 3.76 0.91 -4.83 115.29 117.65 1f96 s HIS 55 Ca 0.23 0.78 0.07 0.00 -0.15 0.00 0.00 55.06 56.00 1f96 s HIS 55 Cb -0.15 -2.42 -0.02 0.00 1.11 0.00 0.00 32.58 31.10 1f96 s HIS 55 CO 0.09 0.28 -0.22 0.00 -0.85 0.00 0.00 174.74 174.03 1f96 s ILE 57 N -0.59 -0.01 -0.18 0.00 -1.09 -0.86 -4.95 121.20 113.52 1f96 s ILE 57 Ca 0.09 0.04 -0.13 0.00 -2.23 0.00 0.00 60.65 58.41 1f96 s ILE 57 Cb -0.09 -0.38 0.05 0.00 -1.58 0.00 0.00 42.46 40.47 1f96 s ILE 57 CO -0.00 0.01 0.45 -0.69 -1.23 0.00 0.00 174.94 173.48 1f96 s VAL 58 N 0.42 -0.01 0.00 2.92 1.01 -1.26 0.06 120.40 123.54 1f96 s VAL 58 Ca -0.02 0.04 0.00 0.00 0.00 0.00 0.00 61.98 61.99 1f96 s VAL 58 Cb -0.04 -0.64 0.00 0.00 0.00 0.00 0.00 36.38 35.70 1f96 s VAL 58 CO -0.02 0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.71 1f96 n GLY 59 N 3.49 -0.63 1.53 4.51 0.00 -0.84 -4.64 105.19 108.62 1f96 n GLY 59 Ca -0.18 0.24 -0.01 0.00 0.00 0.00 0.00 46.02 46.07 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 0.25 0.00 1.61 1.85 -1.26 -0.36 116.66 118.74 1f96 n ARG 60 Ca 0.00 -0.26 0.00 0.00 -1.00 0.00 0.00 57.85 56.59 1f96 n ARG 60 Cb 0.00 0.18 0.00 0.00 -1.05 0.00 0.00 32.46 31.59 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 -0.28 0.00 -3.64 2.89 4.05 -1.26 -5.01 115.26 112.01 1f96 n ASN 61 Ca -0.04 0.00 -0.10 0.00 0.45 0.00 0.00 54.58 54.89 1f96 n ASN 61 Cb 0.54 0.00 -0.07 0.00 1.23 0.00 0.00 39.78 41.48 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 -0.81 -0.07 1.20 -0.12 -1.26 -5.16 117.98 111.76 1f96 s PHE 62 Ca 0.00 1.81 0.00 0.00 -0.05 0.00 0.00 56.93 58.69 1f96 s PHE 62 Cb 0.00 0.41 -0.03 0.00 -0.63 0.00 0.00 43.02 42.77 1f96 s PHE 62 CO 0.00 -0.40 -0.06 0.20 -0.05 0.00 0.00 175.22 174.91 1f96 s GLY 63 N 0.85 1.71 -0.02 1.99 0.00 -1.26 -5.12 107.32 105.48 1f96 s GLY 63 Ca -0.04 -0.88 -0.27 0.00 0.00 0.00 0.00 44.72 43.53 1f96 s GLY 63 CO -0.08 -0.65 0.60 -1.35 0.00 0.00 0.00 173.10 171.62 1f96 s SER 64 N -0.80 -0.56 -0.07 1.64 1.04 -1.26 -5.15 113.70 108.55 1f96 s SER 64 Ca 0.12 0.51 0.03 0.00 0.48 0.00 0.00 55.95 57.09 1f96 s SER 64 Cb -0.11 0.51 0.01 0.00 0.10 0.00 0.00 66.02 66.52 1f96 s SER 64 CO 0.02 -0.63 -0.15 -0.47 0.98 0.00 0.00 173.24 172.98 1f96 s TYR 65 N -1.55 1.71 0.23 5.02 5.04 -1.26 -5.14 117.35 121.39 1f96 s TYR 65 Ca -0.10 -0.61 -0.15 0.00 -2.44 0.00 0.00 57.07 53.77 1f96 s TYR 65 Cb -0.01 -1.20 0.01 0.00 0.35 0.00 0.00 41.96 41.11 1f96 s TYR 65 CO 0.06 -0.27 0.51 0.08 -1.34 0.00 0.00 175.55 174.59 1f96 s VAL 66 N 0.44 0.01 0.05 3.14 1.01 -1.26 -5.17 120.40 118.62 1f96 s VAL 66 Ca -0.12 -1.18 0.09 0.00 0.00 0.00 0.00 61.98 60.76 1f96 s VAL 66 Cb -0.15 -1.97 -0.03 0.00 0.00 0.00 0.00 36.38 34.23 1f96 s VAL 66 CO 0.04 -0.06 -0.25 -0.89 0.00 0.00 0.00 175.10 173.94 1f96 s THR 67 N -3.96 2.26 -0.03 3.92 2.01 -1.26 -5.14 115.64 113.44 1f96 s THR 67 Ca 0.17 -1.38 -0.29 0.00 0.31 0.00 0.00 61.69 60.49 1f96 s THR 67 Cb -0.01 -1.90 0.07 0.00 0.01 0.00 0.00 72.50 70.66 1f96 s THR 67 CO 0.05 0.34 0.65 -1.38 -0.69 0.00 0.00 174.62 173.59 1f96 s HIS 68 N -0.84 -0.62 0.71 4.92 -3.43 -1.26 -4.96 115.29 109.81 1f96 s HIS 68 Ca 0.12 1.01 -0.16 0.00 -0.80 0.00 0.00 55.06 55.23 1f96 s HIS 68 Cb -0.10 0.40 0.00 0.00 -1.43 0.00 0.00 32.58 31.45 1f96 s HIS 68 CO 0.03 -0.61 0.98 -1.91 -2.00 0.00 0.00 174.74 171.23 1f96 n GLU 69 N 0.85 0.54 -1.71 -0.38 4.07 -1.25 -4.90 120.64 117.87 1f96 n GLU 69 Ca -0.19 0.24 -0.41 0.00 -0.06 0.00 0.00 57.16 56.74 1f96 n GLU 69 Cb 0.57 -2.23 0.01 0.00 -0.06 0.00 0.00 31.44 29.74 1f96 n GLU 69 CO 0.00 0.00 0.00 0.25 -0.06 0.00 0.00 177.13 177.32 1f96 n THR 70 N -2.46 2.62 -2.00 6.31 -2.24 -1.26 -2.11 114.28 113.14 1f96 n THR 70 Ca 0.13 -0.50 -0.19 0.00 -2.27 0.00 0.00 64.05 61.23 1f96 n THR 70 Cb 0.49 -1.60 -0.04 0.00 -2.10 0.00 0.00 70.33 67.08 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 -0.01 -1.63 -2.75 -0.78 4.01 -1.25 -4.88 118.16 110.86 1f96 n LYS 71 Ca 0.06 0.99 -0.24 0.00 -0.51 0.00 0.00 58.31 58.61 1f96 n LYS 71 Cb 0.40 -5.50 -0.02 0.00 -0.51 0.00 0.00 35.03 29.41 1f96 n LYS 71 CO 0.00 0.00 0.00 0.72 -1.11 0.00 0.00 177.40 177.01 1f96 n HIS 72 N -3.08 3.16 -3.57 2.13 8.25 -0.85 -3.94 115.22 117.31 1f96 n HIS 72 Ca -0.20 -3.51 -0.12 0.00 -0.26 0.00 0.00 57.72 53.63 1f96 n HIS 72 Cb 0.64 -0.31 -0.06 0.00 1.12 0.00 0.00 29.99 31.39 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 -3.37 -0.46 -0.29 4.41 2.19 -0.85 -2.19 117.98 117.42 1f96 s PHE 73 Ca 0.46 0.86 -0.16 0.00 0.33 0.00 0.00 56.93 58.41 1f96 s PHE 73 Cb 0.35 0.42 0.12 0.00 -1.31 0.00 0.00 43.02 42.61 1f96 s PHE 73 CO -0.14 -0.39 0.88 -1.50 1.83 0.00 0.00 175.22 175.91 1f96 s ILE 74 N -0.90 0.00 -0.04 3.12 2.07 0.77 -0.92 121.20 125.30 1f96 s ILE 74 Ca -0.03 0.00 0.03 0.00 -1.41 0.00 0.00 60.65 59.24 1f96 s ILE 74 Cb -0.01 -1.00 -0.03 0.00 0.13 0.00 0.00 42.46 41.55 1f96 s ILE 74 CO 0.03 0.00 -0.12 -0.47 -1.91 0.00 0.00 174.94 172.46 1f96 s TYR 75 N 1.39 2.76 -0.28 3.50 5.04 -1.15 -1.92 117.35 126.69 1f96 s TYR 75 Ca -0.09 -0.11 -0.23 0.00 -2.44 0.00 0.00 57.07 54.20 1f96 s TYR 75 Cb -0.04 -1.63 0.13 0.00 0.35 0.00 0.00 41.96 40.77 1f96 s TYR 75 CO -0.16 0.25 1.04 -0.59 -1.34 0.00 0.00 175.55 174.75 1f96 s PHE 76 N -0.80 -0.47 0.36 4.97 -0.71 -0.70 -1.89 117.98 118.73 1f96 s PHE 76 Ca 0.13 1.11 -0.25 0.00 -1.04 0.00 0.00 56.93 56.88 1f96 s PHE 76 Cb -0.11 0.37 -0.10 0.00 -1.21 0.00 0.00 43.02 41.97 1f96 s PHE 76 CO 0.02 -0.23 0.96 0.71 -1.34 0.00 0.00 175.22 175.34 1f96 s TYR 77 N 0.43 3.56 -0.29 3.49 1.51 0.60 -0.00 117.35 126.65 1f96 s TYR 77 Ca 0.01 1.73 -0.25 0.00 -1.01 0.00 0.00 57.07 57.55 1f96 s TYR 77 Cb -0.05 -2.93 0.14 0.00 -0.11 0.00 0.00 41.96 39.01 1f96 s TYR 77 CO -0.08 0.05 1.12 -1.17 -1.11 0.00 0.00 175.55 174.36 1f96 s LEU 78 N -2.37 -0.36 -1.41 -1.29 2.96 -0.24 -1.10 118.68 114.86 1f96 s LEU 78 Ca 0.54 0.70 -0.08 0.00 -0.22 0.00 0.00 54.13 55.07 1f96 s LEU 78 Cb -0.17 1.71 0.04 0.00 0.50 0.00 0.00 46.19 48.27 1f96 s LEU 78 CO 0.22 -0.12 0.97 0.61 -1.32 0.00 0.00 176.35 176.71 1f96 n GLY 79 N 2.11 -0.45 3.09 7.98 0.00 -1.26 -1.15 105.19 115.52 1f96 n GLY 79 Ca -0.12 0.19 -0.22 0.00 0.00 0.00 0.00 46.02 45.87 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 -4.62 -3.91 -3.65 1.61 1.13 -1.26 -4.94 117.38 101.74 1f96 n GLN 80 Ca -0.07 0.70 -0.09 0.00 -1.94 0.00 0.00 57.00 55.60 1f96 n GLN 80 Cb 0.58 -5.47 -0.08 0.00 0.11 0.00 0.00 30.24 25.39 1f96 n GLN 80 CO 0.00 0.00 0.00 0.14 -1.44 0.00 0.00 177.06 175.76 1f96 s VAL 81 N -3.02 -0.00 -0.03 5.09 -7.23 -0.30 -4.87 120.40 110.04 1f96 s VAL 81 Ca 0.31 0.01 -0.30 0.00 -1.81 0.00 0.00 61.98 60.19 1f96 s VAL 81 Cb -0.15 -0.93 -0.05 0.00 0.56 0.00 0.00 36.38 35.81 1f96 s VAL 81 CO 0.38 0.01 1.46 0.00 -0.31 0.00 0.00 175.10 176.64 1f96 s ALA 82 N 1.41 3.61 0.05 1.32 0.00 0.51 -1.08 121.76 127.58 1f96 s ALA 82 Ca -0.08 0.87 -0.00 0.00 0.00 0.00 0.00 51.96 52.74 1f96 s ALA 82 Cb -0.05 -3.64 -0.04 0.00 0.00 0.00 0.00 23.12 19.38 1f96 s ALA 82 CO -0.16 -1.07 0.19 0.42 0.00 0.00 0.00 175.76 175.14 1f96 s ILE 83 N 2.93 5.32 -0.04 0.00 1.01 0.99 -1.98 121.20 129.44 1f96 s ILE 83 Ca 0.66 -0.37 -0.04 0.00 0.00 0.00 0.00 60.65 60.89 1f96 s ILE 83 Cb -0.31 -3.57 0.01 0.00 0.01 0.00 0.00 42.46 38.60 1f96 s ILE 83 CO 0.26 0.18 0.11 -0.22 0.00 0.00 0.00 174.94 175.26 1f96 s LEU 84 N -2.37 1.61 -0.14 2.97 2.96 0.11 -1.73 118.68 122.08 1f96 s LEU 84 Ca 0.33 0.17 -0.12 0.00 -0.22 0.00 0.00 54.13 54.29 1f96 s LEU 84 Cb -0.13 0.38 0.04 0.00 0.50 0.00 0.00 46.19 46.98 1f96 s LEU 84 CO 0.25 -0.06 0.37 -0.22 -1.32 0.00 0.00 176.35 175.38 1f96 s LEU 85 N -0.06 0.52 -0.30 -0.68 2.96 -0.81 -2.03 118.68 118.28 1f96 s LEU 85 Ca -0.01 0.76 -0.17 0.00 -0.22 0.00 0.00 54.13 54.49 1f96 s LEU 85 Cb -0.01 1.27 0.18 0.00 0.50 0.00 0.00 46.19 48.12 1f96 s LEU 85 CO 0.00 -0.14 1.10 0.72 -1.32 0.00 0.00 176.35 176.71 1f96 s PHE 86 N 0.32 -0.46 0.70 5.38 -0.71 -0.71 -0.16 117.98 122.33 1f96 s PHE 86 Ca -0.01 0.80 -0.06 0.00 -1.04 0.00 0.00 56.93 56.62 1f96 s PHE 86 Cb -0.03 0.28 0.06 0.00 -1.21 0.00 0.00 43.02 42.12 1f96 s PHE 86 CO -0.01 -0.23 1.00 -1.59 -1.34 0.00 0.00 175.22 173.05 1f96 s LYS 87 N 2.29 2.20 -0.20 1.99 -2.85 -0.93 -0.06 119.74 122.18 1f96 s LYS 87 Ca -0.02 -0.31 -0.11 0.00 -1.00 0.00 0.00 55.97 54.53 1f96 s LYS 87 Cb -0.04 -2.19 0.06 0.00 -2.06 0.00 0.00 37.83 33.60 1f96 s LYS 87 CO -0.17 -1.21 0.48 0.45 0.10 0.00 0.00 175.35 175.00 1f96 s SER 88 N -4.52 -0.61 0.00 0.03 0.15 0.58 -3.76 113.70 105.57 1f96 s SER 88 Ca 0.60 1.04 0.00 0.00 0.70 0.00 0.00 55.95 58.29 1f96 s SER 88 Cb -0.11 0.93 0.00 0.00 -1.71 0.00 0.00 66.02 65.14 1f96 s SER 88 CO 0.44 -0.20 0.49 0.61 1.20 0.00 0.00 173.24 175.78