#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 -4.67 3.79 -1.73 0.00 8.00 -1.26 -4.56 116.55 116.12 1f96 n ASP 3 Ca 0.04 1.11 0.00 0.00 0.71 0.00 0.00 54.79 56.65 1f96 n ASP 3 Cb 0.04 -1.56 0.00 0.00 -0.02 0.00 0.00 41.12 39.57 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 2.93 -4.86 0.00 -1.24 3.00 -1.26 -4.93 116.66 110.30 1f96 n ARG 4 Ca 0.12 3.53 0.00 0.00 -0.01 0.00 0.00 57.85 61.49 1f96 n ARG 4 Cb 0.35 -3.90 0.00 0.00 0.00 0.00 0.00 32.46 28.91 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 0.18 0.00 -1.47 5.56 4.01 -1.26 -4.99 118.16 120.19 1f96 n LYS 5 Ca 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.80 1f96 n LYS 5 Cb 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 35.03 34.52 1f96 n LYS 5 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1f96 n ALA 6 N -3.00 -2.36 -2.86 7.82 0.00 -1.26 -4.99 120.51 113.87 1f96 n ALA 6 Ca 0.00 0.32 -0.37 0.00 0.00 0.00 0.00 53.44 53.39 1f96 n ALA 6 Cb 0.00 -1.14 -0.06 0.00 0.00 0.00 0.00 19.45 18.24 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 5.48 -0.14 0.00 -7.23 0.08 -4.91 120.40 112.97 1f96 s VAL 7 Ca 0.00 0.20 -0.17 0.00 -1.81 0.00 0.00 61.98 60.20 1f96 s VAL 7 Cb 0.00 -3.40 -0.04 0.00 0.56 0.00 0.00 36.38 33.50 1f96 s VAL 7 CO 0.00 0.60 0.45 -0.63 -0.31 0.00 0.00 175.10 175.21 1f96 s ILE 8 N -0.86 5.20 -0.15 -0.62 1.09 -1.26 -0.10 121.20 124.49 1f96 s ILE 8 Ca 0.14 0.88 0.09 0.00 -1.10 0.00 0.00 60.65 60.66 1f96 s ILE 8 Cb -0.12 -3.79 -0.16 0.00 -1.06 0.00 0.00 42.46 37.34 1f96 s ILE 8 CO 0.03 0.32 -0.02 0.29 -0.10 0.00 0.00 174.94 175.46 1f96 n LYS 9 N 3.82 1.27 -3.73 2.79 4.76 -0.83 -4.98 118.16 121.26 1f96 n LYS 9 Ca -0.08 0.03 -0.12 0.00 -2.87 0.00 0.00 58.31 55.27 1f96 n LYS 9 Cb 0.51 -1.36 -0.11 0.00 -1.84 0.00 0.00 35.03 32.24 1f96 n LYS 9 CO 0.00 0.00 0.00 -0.80 -1.37 0.00 0.00 177.40 175.23 1f96 s ASN 10 N -5.08 -0.43 -0.19 4.39 0.01 -1.04 -5.02 114.94 107.57 1f96 s ASN 10 Ca -0.13 0.80 -0.17 0.00 -0.71 0.00 0.00 52.86 52.65 1f96 s ASN 10 Cb 0.05 0.76 0.05 0.00 0.41 0.00 0.00 41.25 42.52 1f96 s ASN 10 CO 0.52 -0.15 0.50 0.00 -1.51 0.00 0.00 177.10 176.47 1f96 s ALA 11 N 0.65 -1.26 -0.38 0.60 0.00 -1.26 0.11 121.76 120.21 1f96 s ALA 11 Ca -0.04 1.49 0.12 0.00 0.00 0.00 0.00 51.96 53.53 1f96 s ALA 11 Cb -0.05 -0.87 0.37 0.00 0.00 0.00 0.00 23.12 22.57 1f96 s ALA 11 CO -0.04 -0.25 0.91 -0.25 0.00 0.00 0.00 175.76 176.12 1f96 n ASP 12 N 3.06 0.05 -3.48 0.00 9.92 0.28 -4.96 116.55 121.42 1f96 n ASP 12 Ca -0.15 -3.06 -0.10 0.00 -0.53 0.00 0.00 54.79 50.95 1f96 n ASP 12 Cb 0.56 0.07 -0.02 0.00 -0.64 0.00 0.00 41.12 41.10 1f96 n ASP 12 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1f96 s MET 13 N -1.78 1.11 0.27 -1.24 0.23 -1.25 -0.97 119.30 115.68 1f96 s MET 13 Ca 0.32 -0.43 -0.27 0.00 -1.03 0.00 0.00 55.69 54.28 1f96 s MET 13 Cb 0.36 0.50 -0.16 0.00 -1.53 0.00 0.00 34.83 34.01 1f96 s MET 13 CO -0.05 -0.49 0.62 0.43 -2.03 0.00 0.00 175.02 173.50 1f96 n SER 14 N -0.33 -0.65 -0.21 -1.18 7.64 -1.26 -4.68 113.62 112.94 1f96 n SER 14 Ca -0.13 1.09 -0.00 0.00 1.01 0.00 0.00 58.87 60.84 1f96 n SER 14 Cb 0.63 -1.06 0.11 0.00 -1.01 0.00 0.00 64.21 62.88 1f96 n SER 14 CO 0.00 0.00 0.00 1.05 -3.01 0.00 0.00 175.04 173.08 1f96 h GLU 15 N 1.18 0.48 -0.67 1.43 4.11 -2.01 -1.41 114.58 117.70 1f96 h GLU 15 Ca -0.33 -0.03 0.00 0.00 0.07 0.00 0.00 59.36 59.07 1f96 h GLU 15 Cb 1.41 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 30.52 1f96 h GLU 15 CO 0.56 0.32 0.43 1.05 0.07 0.00 0.00 179.01 181.44 1f96 h GLU 16 N 0.50 0.89 0.14 1.06 4.11 -1.99 0.20 114.58 119.49 1f96 h GLU 16 Ca 0.31 -0.06 -0.01 0.00 0.07 0.00 0.00 59.36 59.67 1f96 h GLU 16 Cb 0.33 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 29.38 1f96 h GLU 16 CO -0.26 0.61 -0.07 0.52 0.07 0.00 0.00 179.01 179.87 1f96 h MET 17 N 0.91 -0.18 -0.80 1.06 2.86 -1.70 0.75 114.93 117.84 1f96 h MET 17 Ca 0.24 0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.90 1f96 h MET 17 Cb -0.08 0.04 -0.04 0.00 0.06 0.00 0.00 31.60 31.58 1f96 h MET 17 CO -0.05 -0.07 0.50 -0.56 1.06 0.00 0.00 176.91 177.79 1f96 h GLN 18 N -0.25 1.07 -0.39 1.72 3.07 -1.11 -0.50 115.11 118.73 1f96 h GLN 18 Ca -0.02 -0.08 -0.05 0.00 0.09 0.00 0.00 58.65 58.59 1f96 h GLN 18 Cb 0.20 -0.23 -0.02 0.00 0.08 0.00 0.00 27.48 27.51 1f96 h GLN 18 CO 0.03 0.73 0.07 0.37 0.09 0.00 0.00 178.83 180.12 1f96 h GLN 19 N 1.09 0.64 -0.37 0.06 4.15 -0.65 -1.82 115.11 118.21 1f96 h GLN 19 Ca 0.29 -0.17 -0.03 0.00 0.77 0.00 0.00 58.65 59.51 1f96 h GLN 19 Cb -0.08 -0.08 -0.02 0.00 0.21 0.00 0.00 27.48 27.52 1f96 h GLN 19 CO -0.06 0.69 0.10 0.22 -1.93 0.00 0.00 178.83 177.86 1f96 h ASP 20 N 0.49 0.48 -0.41 -0.69 1.82 -0.30 0.14 116.42 117.95 1f96 h ASP 20 Ca 0.12 -0.06 -0.05 0.00 -0.39 0.00 0.00 57.03 56.65 1f96 h ASP 20 Cb 0.36 -0.12 -0.02 0.00 0.68 0.00 0.00 39.33 40.23 1f96 h ASP 20 CO 0.01 0.48 0.06 -1.28 -1.61 0.00 0.00 179.24 176.90 1f96 h SER 21 N 0.52 0.65 -0.40 2.28 0.87 -0.72 0.37 113.55 117.14 1f96 h SER 21 Ca 0.12 -0.26 -0.06 0.00 -1.23 0.00 0.00 61.79 60.36 1f96 h SER 21 Cb 0.18 -0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 61.96 1f96 h SER 21 CO -0.01 0.75 -0.01 0.58 -0.53 0.00 0.00 176.83 177.62 1f96 h VAL 22 N 0.52 1.26 -0.24 2.23 2.07 -0.71 0.10 116.25 121.49 1f96 h VAL 22 Ca 0.12 -1.02 -0.03 0.00 0.82 0.00 0.00 66.70 66.59 1f96 h VAL 22 Cb 0.38 1.14 -0.01 0.00 -1.52 0.00 0.00 31.29 31.27 1f96 h VAL 22 CO 0.01 0.34 0.03 -0.08 0.02 0.00 0.00 177.57 177.89 1f96 h GLU 23 N 0.53 0.41 -0.05 1.57 4.57 -0.58 -1.17 114.58 119.87 1f96 h GLU 23 Ca 0.11 -0.12 -0.10 0.00 -1.18 0.00 0.00 59.36 58.08 1f96 h GLU 23 Cb 0.48 -0.05 -0.01 0.00 -0.16 0.00 0.00 28.75 29.01 1f96 h GLU 23 CO 0.02 0.55 -0.42 0.00 -1.18 0.00 0.00 179.01 177.98 1f96 h ALA 25 N 1.49 0.81 -0.29 0.00 0.00 -0.58 -2.34 119.26 118.35 1f96 h ALA 25 Ca 0.01 -0.38 -0.01 0.00 0.00 0.00 0.00 54.91 54.52 1f96 h ALA 25 Cb 0.78 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 1f96 h ALA 25 CO 0.06 0.65 0.13 1.15 0.00 0.00 0.00 179.25 181.24 1f96 h THR 26 N 0.73 1.16 -0.60 0.00 2.02 -0.87 -2.29 112.91 113.06 1f96 h THR 26 Ca 0.10 -0.46 0.05 0.00 0.77 0.00 0.00 66.41 66.86 1f96 h THR 26 Cb 0.77 0.93 -0.05 0.00 -1.74 0.00 0.00 68.15 68.06 1f96 h THR 26 CO 0.06 0.16 0.33 1.56 0.37 0.00 0.00 175.52 178.01 1f96 h GLN 27 N 0.33 0.61 -0.57 6.66 4.20 -1.30 -2.03 115.11 123.00 1f96 h GLN 27 Ca 0.10 -0.04 0.06 0.00 0.06 0.00 0.00 58.65 58.83 1f96 h GLN 27 Cb 0.14 -0.14 -0.05 0.00 0.30 0.00 0.00 27.48 27.73 1f96 h GLN 27 CO -0.01 0.40 0.29 0.00 -0.67 0.00 0.00 178.83 178.84 1f96 h ALA 28 N 1.31 0.75 -0.65 3.87 0.00 -1.15 -0.80 119.26 122.58 1f96 h ALA 28 Ca 0.27 0.03 0.04 0.00 0.00 0.00 0.00 54.91 55.25 1f96 h ALA 28 Cb 0.15 -0.07 -0.05 0.00 0.00 0.00 0.00 17.79 17.82 1f96 h ALA 28 CO -0.16 -0.06 0.39 -0.07 0.00 0.00 0.00 179.25 179.34 1f96 h LEU 29 N 0.55 0.61 -1.21 0.00 3.38 -0.82 0.21 115.31 118.03 1f96 h LEU 29 Ca 0.26 0.01 -0.08 0.00 0.09 0.00 0.00 57.88 58.16 1f96 h LEU 29 Cb 0.19 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 1f96 h LEU 29 CO -0.19 0.41 -0.36 -0.33 0.09 0.00 0.00 178.44 178.06 1f96 h GLU 30 N 0.74 0.06 0.15 1.13 4.39 -0.83 1.27 114.58 121.50 1f96 h GLU 30 Ca 0.28 -0.02 -0.29 0.00 0.34 0.00 0.00 59.36 59.67 1f96 h GLU 30 Cb 0.09 -0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.75 1f96 h GLU 30 CO -0.14 0.42 -1.29 0.87 -1.16 0.00 0.00 179.01 177.71 1f96 h LYS 31 N 0.05 0.36 0.00 2.33 1.57 -0.22 -3.43 116.57 117.23 1f96 h LYS 31 Ca 0.00 -0.59 0.00 0.00 -1.87 0.00 0.00 60.65 58.19 1f96 h LYS 31 Cb 0.67 0.22 0.00 0.00 0.08 0.00 0.00 32.23 33.20 1f96 h LYS 31 CO 0.05 1.28 -0.35 0.66 -0.57 0.00 0.00 179.45 180.51 1f96 n TYR 32 N -3.60 0.00 -2.85 -1.35 4.01 0.64 -5.06 117.16 108.94 1f96 n TYR 32 Ca -0.11 0.00 -0.10 0.00 -0.16 0.00 0.00 57.90 57.53 1f96 n TYR 32 Cb 1.03 0.07 0.05 0.00 -0.31 0.00 0.00 39.34 40.18 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 -2.03 -2.26 -3.85 7.72 5.15 0.44 -4.98 115.26 115.44 1f96 n ASN 33 Ca 0.00 -0.35 -0.12 0.00 -0.60 0.00 0.00 54.58 53.51 1f96 n ASN 33 Cb 0.18 -3.15 -0.12 0.00 -0.53 0.00 0.00 39.78 36.15 1f96 n ASN 33 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 1f96 s ILE 34 N -3.20 0.03 0.15 -1.44 1.01 -1.26 -5.03 121.20 111.45 1f96 s ILE 34 Ca 0.03 -0.21 -0.25 0.00 0.00 0.00 0.00 60.65 60.22 1f96 s ILE 34 Cb -0.01 -0.23 0.01 0.00 0.01 0.00 0.00 42.46 42.24 1f96 s ILE 34 CO 0.42 -0.12 1.60 -0.33 0.00 0.00 0.00 174.94 176.51 1f96 h GLU 35 N 5.52 -0.32 0.25 2.79 3.07 -1.97 -0.73 114.58 123.20 1f96 h GLU 35 Ca -0.27 0.02 -0.01 0.00 -0.50 0.00 0.00 59.36 58.61 1f96 h GLU 35 Cb 1.20 0.07 -0.01 0.00 -0.84 0.00 0.00 28.75 29.18 1f96 h GLU 35 CO 0.43 -0.21 -0.16 -0.22 -1.40 0.00 0.00 179.01 177.44 1f96 h LYS 36 N -0.33 -0.39 -0.78 2.33 3.64 -1.98 -2.89 116.57 116.17 1f96 h LYS 36 Ca 0.13 0.03 0.16 0.00 -1.27 0.00 0.00 60.65 59.70 1f96 h LYS 36 Cb 0.55 0.09 -0.10 0.00 -0.41 0.00 0.00 32.23 32.36 1f96 h LYS 36 CO -0.46 -0.26 0.30 -0.44 -2.27 0.00 0.00 179.45 176.32 1f96 h ASP 37 N -0.41 0.25 -0.89 4.20 5.19 -1.88 0.57 116.42 123.46 1f96 h ASP 37 Ca -0.02 0.12 0.15 0.00 -0.62 0.00 0.00 57.03 56.66 1f96 h ASP 37 Cb 0.34 0.11 -0.09 0.00 0.18 0.00 0.00 39.33 39.87 1f96 h ASP 37 CO 0.02 0.07 0.49 0.40 -3.12 0.00 0.00 179.24 177.09 1f96 h ILE 38 N 0.42 0.76 -0.35 0.35 2.04 -0.93 0.17 117.51 119.97 1f96 h ILE 38 Ca 0.44 -0.24 -0.05 0.00 1.00 0.00 0.00 64.86 66.01 1f96 h ILE 38 Cb 0.71 -0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 36.77 1f96 h ILE 38 CO -0.44 0.13 0.00 0.00 0.00 0.00 0.00 178.15 177.84 1f96 h ALA 39 N 1.56 1.35 0.02 1.87 0.00 -0.83 -1.75 119.26 121.48 1f96 h ALA 39 Ca 0.48 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 55.19 1f96 h ALA 39 Cb 0.65 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1f96 h ALA 39 CO -0.35 0.45 -0.01 0.00 0.00 0.00 0.00 179.25 179.34 1f96 h ALA 40 N 1.48 -0.03 0.41 0.00 0.00 -0.27 0.12 119.26 120.97 1f96 h ALA 40 Ca 0.11 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 1f96 h ALA 40 Cb 0.34 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.14 1f96 h ALA 40 CO 0.01 -0.46 -0.20 0.45 0.00 0.00 0.00 179.25 179.05 1f96 h HIS 41 N -0.13 -0.51 -0.12 0.00 -0.00 -1.32 -2.06 115.15 111.00 1f96 h HIS 41 Ca -0.00 -0.01 0.04 0.00 -0.00 0.00 0.00 60.37 60.39 1f96 h HIS 41 Cb 0.12 0.17 -0.04 0.00 -0.00 0.00 0.00 27.41 27.67 1f96 h HIS 41 CO -0.04 -0.19 -0.11 0.82 -0.00 0.00 0.00 177.93 178.41 1f96 h ILE 42 N -0.87 0.70 0.19 2.45 2.04 -1.38 0.57 117.51 121.21 1f96 h ILE 42 Ca -0.06 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.80 1f96 h ILE 42 Cb 0.55 0.70 -0.00 0.00 -0.74 0.00 0.00 36.82 37.33 1f96 h ILE 42 CO 0.09 0.00 -0.11 0.50 0.00 0.00 0.00 178.15 178.64 1f96 h LYS 43 N -0.12 -0.27 0.11 2.37 3.11 -1.05 -2.47 116.57 118.26 1f96 h LYS 43 Ca 0.08 0.02 -0.01 0.00 -2.81 0.00 0.00 60.65 57.94 1f96 h LYS 43 Cb 0.24 0.06 0.00 0.00 -1.00 0.00 0.00 32.23 31.53 1f96 h LYS 43 CO -0.20 -0.18 -0.05 0.87 -2.81 0.00 0.00 179.45 177.08 1f96 h LYS 44 N -0.28 -0.14 -0.60 1.90 1.57 -1.25 0.41 116.57 118.17 1f96 h LYS 44 Ca -0.02 0.01 0.11 0.00 -1.87 0.00 0.00 60.65 58.88 1f96 h LYS 44 Cb 0.23 0.03 -0.08 0.00 0.08 0.00 0.00 32.23 32.49 1f96 h LYS 44 CO 0.03 0.07 0.15 0.93 -0.57 0.00 0.00 179.45 180.06 1f96 h GLU 45 N -0.34 0.28 -0.01 3.15 5.08 -0.91 0.16 114.58 121.99 1f96 h GLU 45 Ca -0.02 -0.02 -0.08 0.00 -1.00 0.00 0.00 59.36 58.25 1f96 h GLU 45 Cb 0.28 -0.06 0.01 0.00 0.50 0.00 0.00 28.75 29.47 1f96 h GLU 45 CO 0.03 0.18 -0.31 0.74 -1.00 0.00 0.00 179.01 178.65 1f96 h PHE 46 N 0.29 0.33 -0.93 4.33 0.04 -1.40 0.74 116.94 120.34 1f96 h PHE 46 Ca 0.32 -0.17 0.18 0.00 2.80 0.00 0.00 57.97 61.09 1f96 h PHE 46 Cb 0.46 -0.04 -0.08 0.00 2.20 0.00 0.00 35.95 38.49 1f96 h PHE 46 CO -0.23 0.96 0.60 0.22 -0.60 0.00 0.00 178.31 179.26 1f96 h ASP 47 N -0.40 0.59 0.15 2.17 1.82 0.20 0.93 116.42 121.87 1f96 h ASP 47 Ca -0.04 0.05 -0.31 0.00 -0.39 0.00 0.00 57.03 56.35 1f96 h ASP 47 Cb 1.04 -0.06 0.00 0.00 0.68 0.00 0.00 39.33 41.00 1f96 h ASP 47 CO 0.06 0.25 -1.57 0.50 -1.61 0.00 0.00 179.24 176.87 1f96 h LYS 48 N 0.59 0.31 0.20 0.28 1.63 -0.74 -2.31 116.57 116.54 1f96 h LYS 48 Ca 0.49 -0.53 -0.01 0.00 -0.85 0.00 0.00 60.65 59.75 1f96 h LYS 48 Cb 0.95 0.20 0.00 0.00 -0.60 0.00 0.00 32.23 32.78 1f96 h LYS 48 CO -0.23 1.26 -0.09 -0.22 -3.45 0.00 0.00 179.45 176.71 1f96 h LYS 49 N -0.11 -0.25 0.00 1.90 1.63 -0.16 -3.37 116.57 116.21 1f96 h LYS 49 Ca -0.32 0.02 0.00 0.00 -0.85 0.00 0.00 60.65 59.49 1f96 h LYS 49 Cb 1.91 0.06 0.00 0.00 -0.60 0.00 0.00 32.23 33.60 1f96 h LYS 49 CO 0.11 -0.17 -0.36 1.88 -3.45 0.00 0.00 179.45 177.46 1f96 h TYR 50 N -0.88 0.00 0.00 1.91 -1.99 0.60 -3.50 116.97 113.10 1f96 h TYR 50 Ca -0.03 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.70 1f96 h TYR 50 Cb 0.20 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.93 1f96 h TYR 50 CO 0.01 0.00 0.00 0.09 -0.00 0.00 0.00 178.16 178.26 1f96 n ASN 51 N -2.59 -0.06 -4.48 3.88 3.02 -0.02 -4.98 115.26 110.03 1f96 n ASN 51 Ca 0.03 0.00 -0.29 0.00 -0.03 0.00 0.00 54.58 54.29 1f96 n ASN 51 Cb 0.49 0.32 0.24 0.00 -0.61 0.00 0.00 39.78 40.22 1f96 n ASN 51 CO 0.00 0.00 0.00 -2.65 -2.62 0.00 0.00 177.26 171.99 1f96 n PRO 52 N 0.92 -2.17 -4.67 3.52 -0.02 -0.90 -4.45 135.00 127.22 1f96 n PRO 52 Ca 0.00 -0.60 -0.33 0.00 -2.02 0.00 0.00 63.50 60.55 1f96 n PRO 52 Cb 0.00 -2.16 -0.15 0.00 -0.02 0.00 0.00 33.50 31.17 1f96 n PRO 52 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 1f96 s THR 53 N -2.42 2.68 -0.14 3.45 -1.32 -1.26 -4.80 115.64 111.82 1f96 s THR 53 Ca 0.67 -0.78 -0.05 0.00 -1.21 0.00 0.00 61.69 60.33 1f96 s THR 53 Cb -0.24 -2.12 -0.04 0.00 -1.51 0.00 0.00 72.50 68.59 1f96 s THR 53 CO 0.64 0.52 0.03 0.26 -2.21 0.00 0.00 174.62 173.87 1f96 s TRP 54 N 0.65 3.21 -0.07 9.09 0.52 -1.26 0.41 118.94 131.49 1f96 s TRP 54 Ca -0.08 0.10 0.01 0.00 0.02 0.00 0.00 56.10 56.14 1f96 s TRP 54 Cb -0.16 -1.94 -0.03 0.00 -1.15 0.00 0.00 33.47 30.19 1f96 s TRP 54 CO 0.02 0.29 -0.07 -1.01 0.02 0.00 0.00 176.95 176.21 1f96 s HIS 55 N -0.21 2.95 0.04 -1.98 3.76 0.87 -4.90 115.29 115.82 1f96 s HIS 55 Ca 0.06 0.02 0.01 0.00 -0.15 0.00 0.00 55.06 55.00 1f96 s HIS 55 Cb -0.12 -1.72 -0.03 0.00 1.11 0.00 0.00 32.58 31.82 1f96 s HIS 55 CO 0.02 0.32 -0.06 0.00 -0.85 0.00 0.00 174.74 174.18 1f96 s ILE 57 N -1.86 0.03 -0.22 0.00 1.01 -0.88 -4.98 121.20 114.30 1f96 s ILE 57 Ca -0.08 -0.26 -0.19 0.00 0.00 0.00 0.00 60.65 60.11 1f96 s ILE 57 Cb -0.07 -0.55 0.06 0.00 0.01 0.00 0.00 42.46 41.91 1f96 s ILE 57 CO -0.02 -0.14 0.58 -0.69 0.00 0.00 0.00 174.94 174.67 1f96 s VAL 58 N -0.65 -0.00 0.00 2.92 1.01 -1.26 0.13 120.40 122.55 1f96 s VAL 58 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 61.98 61.91 1f96 s VAL 58 Cb -0.04 -0.81 0.00 0.00 0.00 0.00 0.00 36.38 35.53 1f96 s VAL 58 CO 0.03 0.00 0.00 0.61 0.00 0.00 0.00 175.10 175.74 1f96 n GLY 59 N 2.92 -0.94 1.75 4.51 0.00 -0.79 -4.71 105.19 107.94 1f96 n GLY 59 Ca -0.14 0.14 -0.01 0.00 0.00 0.00 0.00 46.02 46.01 1f96 n GLY 59 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1f96 n ARG 60 N 0.00 0.36 0.00 1.61 0.63 -1.26 -1.11 116.66 116.89 1f96 n ARG 60 Ca 0.00 -0.33 0.00 0.00 -0.92 0.00 0.00 57.85 56.60 1f96 n ARG 60 Cb 0.00 0.15 0.00 0.00 0.45 0.00 0.00 32.46 33.06 1f96 n ARG 60 CO 0.00 0.00 0.00 -1.71 -2.51 0.00 0.00 177.63 173.41 1f96 n ASN 61 N -0.41 0.00 -3.64 6.15 2.85 -1.26 -5.03 115.26 113.92 1f96 n ASN 61 Ca -0.05 0.00 -0.04 0.00 -0.11 0.00 0.00 54.58 54.38 1f96 n ASN 61 Cb 0.59 0.00 -0.07 0.00 1.24 0.00 0.00 39.78 41.54 1f96 n ASN 61 CO 0.00 0.00 0.00 0.72 -2.11 0.00 0.00 177.26 175.87 1f96 s PHE 62 N 0.00 -0.31 0.03 1.20 -0.12 -1.26 -5.15 117.98 112.37 1f96 s PHE 62 Ca 0.00 0.69 -0.23 0.00 -0.05 0.00 0.00 56.93 57.34 1f96 s PHE 62 Cb 0.00 0.34 -0.06 0.00 -0.63 0.00 0.00 43.02 42.68 1f96 s PHE 62 CO 0.00 -0.15 0.68 0.20 -0.05 0.00 0.00 175.22 175.90 1f96 s GLY 63 N 0.56 2.71 0.03 1.99 0.00 -1.26 -5.07 107.32 106.27 1f96 s GLY 63 Ca -0.00 0.15 0.05 0.00 0.00 0.00 0.00 44.72 44.92 1f96 s GLY 63 CO -0.12 0.89 -0.15 -0.56 0.00 0.00 0.00 173.10 173.17 1f96 s SER 64 N -0.23 1.74 -0.09 1.64 0.01 -1.26 -5.13 113.70 110.37 1f96 s SER 64 Ca 0.34 -0.41 -0.04 0.00 1.31 0.00 0.00 55.95 57.15 1f96 s SER 64 Cb -0.19 -0.14 0.05 0.00 0.21 0.00 0.00 66.02 65.95 1f96 s SER 64 CO 0.20 0.08 0.21 -0.47 0.41 0.00 0.00 173.24 173.67 1f96 s TYR 65 N -0.71 -0.27 0.25 2.43 5.04 -1.26 -5.16 117.35 117.67 1f96 s TYR 65 Ca 0.03 0.70 -0.19 0.00 -2.44 0.00 0.00 57.07 55.17 1f96 s TYR 65 Cb -0.07 -0.06 0.02 0.00 0.35 0.00 0.00 41.96 42.20 1f96 s TYR 65 CO 0.01 -0.24 0.64 0.08 -1.34 0.00 0.00 175.55 174.70 1f96 s VAL 66 N 1.62 0.00 0.15 3.14 1.01 -1.26 -5.18 120.40 119.88 1f96 s VAL 66 Ca -0.05 -0.97 0.11 0.00 0.00 0.00 0.00 61.98 61.07 1f96 s VAL 66 Cb -0.11 -1.90 -0.04 0.00 0.00 0.00 0.00 36.38 34.32 1f96 s VAL 66 CO -0.07 -0.02 -0.23 -0.89 0.00 0.00 0.00 175.10 173.89 1f96 s THR 67 N -3.92 2.45 -0.23 3.92 2.01 -1.26 -5.14 115.64 113.47 1f96 s THR 67 Ca 0.12 -1.78 -0.27 0.00 0.31 0.00 0.00 61.69 60.07 1f96 s THR 67 Cb -0.04 -2.13 0.12 0.00 0.01 0.00 0.00 72.50 70.46 1f96 s THR 67 CO 0.05 0.02 0.98 -1.38 -0.69 0.00 0.00 174.62 173.59 1f96 s HIS 68 N -1.29 -0.48 0.61 4.92 -3.43 -1.02 -4.06 115.29 110.54 1f96 s HIS 68 Ca 0.17 1.06 -0.18 0.00 -0.80 0.00 0.00 55.06 55.32 1f96 s HIS 68 Cb -0.09 0.38 -0.02 0.00 -1.43 0.00 0.00 32.58 31.41 1f96 s HIS 68 CO 0.08 -0.30 1.20 -1.83 -2.00 0.00 0.00 174.74 171.90 1f96 s GLU 69 N -0.23 2.85 0.60 -0.38 -1.05 -1.08 -4.95 118.70 114.47 1f96 s GLU 69 Ca 0.01 1.80 -0.18 0.00 -0.15 0.00 0.00 54.97 56.45 1f96 s GLU 69 Cb -0.03 -1.92 -0.05 0.00 -0.44 0.00 0.00 34.13 31.69 1f96 s GLU 69 CO -0.02 -1.29 0.87 0.25 0.95 0.00 0.00 175.26 176.01 1f96 n THR 70 N -1.78 3.47 -2.81 1.83 -2.24 -1.26 -2.94 114.28 108.55 1f96 n THR 70 Ca 0.13 -0.50 -0.13 0.00 -2.27 0.00 0.00 64.05 61.29 1f96 n THR 70 Cb 0.50 -1.04 0.03 0.00 -2.10 0.00 0.00 70.33 67.71 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 -0.87 -3.27 -2.78 -0.78 4.76 -1.21 -4.96 118.16 109.06 1f96 n LYS 71 Ca 0.14 0.50 -0.10 0.00 -2.87 0.00 0.00 58.31 55.98 1f96 n LYS 71 Cb 0.48 -4.51 0.06 0.00 -1.84 0.00 0.00 35.03 29.22 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 -3.95 -2.88 -3.63 2.13 8.25 -0.15 -4.66 115.22 110.33 1f96 n HIS 72 Ca -0.04 -2.08 -0.12 0.00 -0.26 0.00 0.00 57.72 55.22 1f96 n HIS 72 Cb 0.56 1.44 -0.07 0.00 1.12 0.00 0.00 29.99 33.04 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 0.31 -0.62 -0.27 4.41 5.36 -1.17 -4.12 117.98 121.87 1f96 s PHE 73 Ca 0.28 1.50 -0.24 0.00 -0.96 0.00 0.00 56.93 57.51 1f96 s PHE 73 Cb 0.26 0.32 0.08 0.00 -0.34 0.00 0.00 43.02 43.34 1f96 s PHE 73 CO -0.15 -0.31 0.77 -1.50 -1.46 0.00 0.00 175.22 172.57 1f96 s ILE 74 N 0.25 0.00 -0.03 3.12 2.07 -0.12 0.10 121.20 126.59 1f96 s ILE 74 Ca 0.01 0.00 -0.02 0.00 -1.41 0.00 0.00 60.65 59.23 1f96 s ILE 74 Cb -0.05 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 41.55 1f96 s ILE 74 CO -0.02 0.00 0.08 -0.47 -1.91 0.00 0.00 174.94 172.61 1f96 s TYR 75 N 0.50 -0.08 -0.28 3.50 5.04 0.29 -1.25 117.35 125.07 1f96 s TYR 75 Ca -0.01 0.22 -0.25 0.00 -2.44 0.00 0.00 57.07 54.60 1f96 s TYR 75 Cb -0.05 -0.01 0.11 0.00 0.35 0.00 0.00 41.96 42.36 1f96 s TYR 75 CO -0.03 -0.06 0.96 -0.59 -1.34 0.00 0.00 175.55 174.50 1f96 s PHE 76 N 0.26 -0.55 0.35 4.97 -0.12 -0.36 -1.97 117.98 120.56 1f96 s PHE 76 Ca -0.02 1.34 -0.24 0.00 -0.05 0.00 0.00 56.93 57.96 1f96 s PHE 76 Cb -0.03 0.34 -0.10 0.00 -0.63 0.00 0.00 43.02 42.60 1f96 s PHE 76 CO -0.01 -0.27 0.93 0.71 -0.05 0.00 0.00 175.22 176.54 1f96 s TYR 77 N 0.29 3.57 -0.24 3.49 2.02 0.85 -1.32 117.35 126.01 1f96 s TYR 77 Ca 0.02 1.71 -0.27 0.00 -0.37 0.00 0.00 57.07 58.16 1f96 s TYR 77 Cb -0.05 -2.88 0.14 0.00 -0.40 0.00 0.00 41.96 38.76 1f96 s TYR 77 CO -0.05 0.12 1.09 -1.17 -1.57 0.00 0.00 175.55 173.97 1f96 s LEU 78 N -2.40 -0.35 -1.41 -1.29 2.96 -0.09 -0.74 118.68 115.36 1f96 s LEU 78 Ca 0.53 0.57 -0.10 0.00 -0.22 0.00 0.00 54.13 54.92 1f96 s LEU 78 Cb -0.16 1.74 0.04 0.00 0.50 0.00 0.00 46.19 48.31 1f96 s LEU 78 CO 0.20 -0.19 1.06 0.61 -1.32 0.00 0.00 176.35 176.72 1f96 n GLY 79 N 1.55 -0.50 3.04 7.98 0.00 -1.26 -1.27 105.19 114.73 1f96 n GLY 79 Ca -0.11 0.21 -0.21 0.00 0.00 0.00 0.00 46.02 45.91 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 -4.78 -3.87 -3.64 1.61 6.02 -1.26 -4.95 117.38 106.52 1f96 n GLN 80 Ca -0.02 0.73 -0.12 0.00 -0.01 0.00 0.00 57.00 57.57 1f96 n GLN 80 Cb 0.56 -5.50 -0.07 0.00 1.02 0.00 0.00 30.24 26.25 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 -3.02 -0.00 0.43 5.09 -7.23 -0.40 -4.90 120.40 110.36 1f96 s VAL 81 Ca 0.28 0.00 -0.24 0.00 -1.81 0.00 0.00 61.98 60.21 1f96 s VAL 81 Cb -0.14 -0.97 -0.08 0.00 0.56 0.00 0.00 36.38 35.76 1f96 s VAL 81 CO 0.35 0.00 1.18 0.00 -0.31 0.00 0.00 175.10 176.32 1f96 s ALA 82 N 0.64 3.08 -0.02 1.32 0.00 -0.26 -0.91 121.76 125.62 1f96 s ALA 82 Ca -0.02 0.97 0.03 0.00 0.00 0.00 0.00 51.96 52.93 1f96 s ALA 82 Cb -0.05 -3.39 -0.00 0.00 0.00 0.00 0.00 23.12 19.68 1f96 s ALA 82 CO -0.04 -0.60 -0.09 0.42 0.00 0.00 0.00 175.76 175.45 1f96 s ILE 83 N -1.46 0.74 0.03 0.00 1.01 -0.43 -1.88 121.20 119.21 1f96 s ILE 83 Ca 0.60 -0.37 0.04 0.00 0.00 0.00 0.00 60.65 60.91 1f96 s ILE 83 Cb -0.30 -0.64 -0.02 0.00 0.01 0.00 0.00 42.46 41.51 1f96 s ILE 83 CO 0.37 0.22 -0.11 -0.22 0.00 0.00 0.00 174.94 175.21 1f96 s LEU 84 N -0.02 2.16 -0.15 2.97 2.96 0.12 -1.22 118.68 125.50 1f96 s LEU 84 Ca 0.00 -0.41 -0.17 0.00 -0.22 0.00 0.00 54.13 53.33 1f96 s LEU 84 Cb -0.06 -0.43 0.05 0.00 0.50 0.00 0.00 46.19 46.25 1f96 s LEU 84 CO -0.00 -0.02 0.47 -0.22 -1.32 0.00 0.00 176.35 175.26 1f96 s LEU 85 N -1.06 0.19 0.00 -0.68 2.96 -0.38 -2.06 118.68 117.65 1f96 s LEU 85 Ca -0.01 0.84 0.00 0.00 -0.22 0.00 0.00 54.13 54.74 1f96 s LEU 85 Cb -0.07 1.67 0.00 0.00 0.50 0.00 0.00 46.19 48.28 1f96 s LEU 85 CO 0.01 -0.23 0.00 2.22 -1.32 0.00 0.00 176.35 177.02 1f96 n PHE 86 N 2.49 0.00 -3.33 5.38 -1.74 -0.68 -0.94 117.46 118.64 1f96 n PHE 86 Ca -0.15 0.00 -0.19 0.00 -0.56 0.00 0.00 57.45 56.55 1f96 n PHE 86 Cb 0.57 0.00 -0.01 0.00 1.52 0.00 0.00 39.48 41.55 1f96 n PHE 86 CO 0.00 0.00 0.00 -1.59 -0.56 0.00 0.00 176.76 174.61 1f96 s LYS 87 N -0.08 2.65 -1.51 3.97 -2.85 -1.26 -0.09 119.74 120.58 1f96 s LYS 87 Ca 0.00 -1.42 -0.06 0.00 -1.00 0.00 0.00 55.97 53.49 1f96 s LYS 87 Cb 0.00 -2.53 0.02 0.00 -2.06 0.00 0.00 37.83 33.25 1f96 s LYS 87 CO 0.00 -0.24 0.66 0.45 0.10 0.00 0.00 175.35 176.32 1f96 n SER 88 N -1.68 -5.84 0.00 0.03 2.88 0.16 -4.58 113.62 104.59 1f96 n SER 88 Ca 0.05 -0.33 0.00 0.00 -1.33 0.00 0.00 58.87 57.27 1f96 n SER 88 Cb 0.61 -4.71 0.02 0.00 -0.75 0.00 0.00 64.21 59.38 1f96 n SER 88 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42