#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 2.15 -8.27 -4.74 0.00 9.92 -1.26 -4.82 116.55 109.53 1f96 n ASP 3 Ca -0.13 1.17 -0.42 0.00 -0.53 0.00 0.00 54.79 54.88 1f96 n ASP 3 Cb 0.57 -4.36 -0.02 0.00 -0.64 0.00 0.00 41.12 36.66 1f96 n ASP 3 CO 0.00 0.00 0.00 -0.60 0.13 0.00 0.00 177.20 176.73 1f96 s ARG 4 N -3.32 4.12 0.00 -1.24 3.52 -1.26 -4.86 118.95 115.92 1f96 s ARG 4 Ca 0.00 2.59 0.00 0.00 -0.13 0.00 0.00 55.73 58.19 1f96 s ARG 4 Cb 0.00 -3.04 0.00 0.00 -1.56 0.00 0.00 34.95 30.35 1f96 s ARG 4 CO 0.00 -0.67 0.00 1.63 -0.81 0.00 0.00 175.30 175.45 1f96 n LYS 5 N 2.75 0.00 -1.20 5.12 4.76 -1.26 -5.17 118.16 123.16 1f96 n LYS 5 Ca 0.11 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.55 1f96 n LYS 5 Cb 0.37 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.56 1f96 n LYS 5 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1f96 n ALA 6 N -3.00 -2.39 -2.72 7.82 0.00 -1.26 -4.98 120.51 113.98 1f96 n ALA 6 Ca 0.00 0.31 -0.37 0.00 0.00 0.00 0.00 53.44 53.37 1f96 n ALA 6 Cb 0.00 -1.11 -0.06 0.00 0.00 0.00 0.00 19.45 18.28 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 -1.61 5.31 0.38 0.00 -7.23 -0.11 -4.89 120.40 112.26 1f96 s VAL 7 Ca 0.00 0.47 -0.23 0.00 -1.81 0.00 0.00 61.98 60.40 1f96 s VAL 7 Cb 0.00 -3.53 -0.10 0.00 0.56 0.00 0.00 36.38 33.31 1f96 s VAL 7 CO 0.00 0.59 0.95 -0.63 -0.31 0.00 0.00 175.10 175.71 1f96 s ILE 8 N -0.99 4.27 0.00 -0.62 1.09 -1.26 -1.00 121.20 122.70 1f96 s ILE 8 Ca 0.18 1.64 0.00 0.00 -1.10 0.00 0.00 60.65 61.37 1f96 s ILE 8 Cb -0.14 -3.79 0.00 0.00 -1.06 0.00 0.00 42.46 37.47 1f96 s ILE 8 CO 0.08 -0.09 0.00 0.29 -0.10 0.00 0.00 174.94 175.11 1f96 n LYS 9 N -0.07 0.32 -2.69 2.79 5.02 -0.64 -4.91 118.16 117.98 1f96 n LYS 9 Ca 0.05 0.00 -0.08 0.00 -2.02 0.00 0.00 58.31 56.26 1f96 n LYS 9 Cb 0.52 -0.60 0.05 0.00 -0.02 0.00 0.00 35.03 34.98 1f96 n LYS 9 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 1f96 n ASN 10 N -1.34 0.88 -4.76 4.39 3.02 -1.18 -5.00 115.26 111.27 1f96 n ASN 10 Ca 0.00 -2.59 -0.39 0.00 -0.03 0.00 0.00 54.58 51.57 1f96 n ASN 10 Cb 0.10 -0.26 0.02 0.00 -0.61 0.00 0.00 39.78 39.02 1f96 n ASN 10 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1f96 s ALA 11 N -2.62 3.14 -0.41 5.41 0.00 -1.26 -3.59 121.76 122.42 1f96 s ALA 11 Ca 0.26 1.36 0.07 0.00 0.00 0.00 0.00 51.96 53.65 1f96 s ALA 11 Cb 0.44 -3.55 0.34 0.00 0.00 0.00 0.00 23.12 20.34 1f96 s ALA 11 CO 0.01 -1.13 1.25 -3.47 0.00 0.00 0.00 175.76 172.42 1f96 n ASP 12 N -0.33 -1.97 -2.01 0.00 2.03 0.29 -4.91 116.55 109.64 1f96 n ASP 12 Ca 0.06 -2.81 -0.01 0.00 0.52 0.00 0.00 54.79 52.55 1f96 n ASP 12 Cb 0.43 1.36 0.01 0.00 -0.72 0.00 0.00 41.12 42.20 1f96 n ASP 12 CO 0.00 0.00 0.00 1.15 -1.92 0.00 0.00 177.20 176.43 1f96 n MET 13 N -0.18 0.25 -1.81 -0.67 0.00 -1.21 -0.37 117.12 113.12 1f96 n MET 13 Ca -0.02 -0.59 -0.40 0.00 0.00 0.00 0.00 57.70 56.69 1f96 n MET 13 Cb 0.77 0.82 0.02 0.00 0.00 0.00 0.00 33.22 34.83 1f96 n MET 13 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 175.97 174.43 1f96 s SER 14 N -2.07 5.86 0.24 3.17 1.04 -1.26 -4.88 113.70 115.79 1f96 s SER 14 Ca 0.10 2.89 -0.05 0.00 0.48 0.00 0.00 55.95 59.38 1f96 s SER 14 Cb -0.01 -2.65 0.40 0.00 0.10 0.00 0.00 66.02 63.85 1f96 s SER 14 CO 0.02 -1.19 1.79 -0.33 0.98 0.00 0.00 173.24 174.51 1f96 h GLU 15 N 2.28 0.67 -0.30 4.02 5.08 -2.01 -2.30 114.58 122.02 1f96 h GLU 15 Ca -0.51 -0.04 0.03 0.00 -1.00 0.00 0.00 59.36 57.84 1f96 h GLU 15 Cb 1.27 -0.15 -0.03 0.00 0.50 0.00 0.00 28.75 30.34 1f96 h GLU 15 CO 0.61 0.44 0.13 1.05 -1.00 0.00 0.00 179.01 180.24 1f96 h GLU 16 N 0.69 0.26 -0.04 2.33 4.11 -1.99 -0.85 114.58 119.10 1f96 h GLU 16 Ca 0.39 -0.02 0.02 0.00 0.07 0.00 0.00 59.36 59.83 1f96 h GLU 16 Cb 0.42 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.58 1f96 h GLU 16 CO -0.28 0.18 -0.09 0.52 0.07 0.00 0.00 179.01 179.41 1f96 h MET 17 N 0.27 -0.13 -0.70 1.06 2.86 -1.80 0.11 114.93 116.60 1f96 h MET 17 Ca 0.13 0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.78 1f96 h MET 17 Cb 0.07 0.03 -0.03 0.00 0.06 0.00 0.00 31.60 31.73 1f96 h MET 17 CO -0.11 -0.09 0.44 -0.56 1.06 0.00 0.00 176.91 177.65 1f96 h GLN 18 N -0.13 0.94 -0.32 1.72 3.07 -1.31 -0.30 115.11 118.78 1f96 h GLN 18 Ca 0.05 -0.07 -0.07 0.00 0.09 0.00 0.00 58.65 58.65 1f96 h GLN 18 Cb 0.20 -0.20 -0.01 0.00 0.08 0.00 0.00 27.48 27.54 1f96 h GLN 18 CO -0.12 0.65 -0.07 1.96 0.09 0.00 0.00 178.83 181.34 1f96 h GLN 19 N 0.96 0.62 -0.51 0.06 4.20 -0.54 -1.46 115.11 118.45 1f96 h GLN 19 Ca 0.26 -0.23 -0.08 0.00 0.06 0.00 0.00 58.65 58.65 1f96 h GLN 19 Cb -0.06 -0.04 -0.02 0.00 0.30 0.00 0.00 27.48 27.66 1f96 h GLN 19 CO -0.05 0.79 -0.00 -0.44 -0.67 0.00 0.00 178.83 178.46 1f96 h ASP 20 N 0.40 0.82 -0.51 1.46 5.19 -0.37 -0.66 116.42 122.76 1f96 h ASP 20 Ca 0.08 -0.21 -0.10 0.00 -0.62 0.00 0.00 57.03 56.19 1f96 h ASP 20 Cb 0.56 -0.22 -0.02 0.00 0.18 0.00 0.00 39.33 39.83 1f96 h ASP 20 CO 0.03 0.89 -0.06 0.77 -3.12 0.00 0.00 179.24 177.74 1f96 h SER 21 N 0.79 0.93 -0.10 6.45 4.64 -0.96 0.62 113.55 125.93 1f96 h SER 21 Ca 0.15 -0.34 -0.01 0.00 -0.47 0.00 0.00 61.79 61.12 1f96 h SER 21 Cb 0.48 -0.25 -0.00 0.00 -0.31 0.00 0.00 62.40 62.31 1f96 h SER 21 CO 0.02 1.05 0.02 0.58 -0.87 0.00 0.00 176.83 177.63 1f96 h VAL 22 N 0.80 1.20 -0.43 0.95 2.07 -0.99 0.28 116.25 120.13 1f96 h VAL 22 Ca 0.14 -0.63 -0.10 0.00 0.82 0.00 0.00 66.70 66.93 1f96 h VAL 22 Cb 0.61 1.45 -0.01 0.00 -1.52 0.00 0.00 31.29 31.81 1f96 h VAL 22 CO 0.04 0.18 -0.11 1.05 0.02 0.00 0.00 177.57 178.75 1f96 h GLU 23 N -0.06 0.84 -0.25 1.57 4.11 -1.07 -2.09 114.58 117.63 1f96 h GLU 23 Ca 0.03 -0.33 -0.05 0.00 0.07 0.00 0.00 59.36 59.08 1f96 h GLU 23 Cb 0.27 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.45 1f96 h GLU 23 CO 0.00 0.96 -0.06 0.00 0.07 0.00 0.00 179.01 179.98 1f96 h ALA 25 N 1.57 0.52 -0.19 0.00 0.00 -0.21 -2.01 119.26 118.94 1f96 h ALA 25 Ca 0.08 -0.44 0.00 0.00 0.00 0.00 0.00 54.91 54.55 1f96 h ALA 25 Cb 0.35 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1f96 h ALA 25 CO 0.02 0.60 0.12 1.15 0.00 0.00 0.00 179.25 181.14 1f96 h THR 26 N 0.66 1.06 -0.90 0.00 2.02 -0.93 -1.87 112.91 112.94 1f96 h THR 26 Ca 0.05 -0.11 0.05 0.00 0.77 0.00 0.00 66.41 67.17 1f96 h THR 26 Cb 0.96 0.80 -0.05 0.00 -1.74 0.00 0.00 68.15 68.12 1f96 h THR 26 CO 0.09 0.05 0.59 1.56 0.37 0.00 0.00 175.52 178.18 1f96 h GLN 27 N 0.24 1.06 -0.32 6.66 4.20 -1.28 -2.00 115.11 123.67 1f96 h GLN 27 Ca 0.07 -0.06 0.06 0.00 0.06 0.00 0.00 58.65 58.78 1f96 h GLN 27 Cb -0.02 -0.24 -0.06 0.00 0.30 0.00 0.00 27.48 27.47 1f96 h GLN 27 CO -0.01 0.70 -0.04 0.00 -0.67 0.00 0.00 178.83 178.80 1f96 h ALA 28 N 1.49 0.25 -0.65 3.87 0.00 -0.58 -0.81 119.26 122.82 1f96 h ALA 28 Ca 0.37 0.11 0.03 0.00 0.00 0.00 0.00 54.91 55.42 1f96 h ALA 28 Cb 0.09 0.21 -0.04 0.00 0.00 0.00 0.00 17.79 18.04 1f96 h ALA 28 CO -0.12 -0.44 0.40 -0.07 0.00 0.00 0.00 179.25 179.02 1f96 h LEU 29 N 0.04 0.66 -1.57 0.00 3.38 -0.83 0.65 115.31 117.65 1f96 h LEU 29 Ca 0.16 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.12 1f96 h LEU 29 Cb 0.23 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.82 1f96 h LEU 29 CO -0.30 0.46 0.19 -0.33 0.09 0.00 0.00 178.44 178.55 1f96 h GLU 30 N 0.80 0.48 0.08 1.13 4.39 -0.88 0.85 114.58 121.43 1f96 h GLU 30 Ca 0.26 -0.04 -0.27 0.00 0.34 0.00 0.00 59.36 59.64 1f96 h GLU 30 Cb 0.01 -0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 28.55 1f96 h GLU 30 CO -0.10 0.36 -1.45 1.57 -1.16 0.00 0.00 179.01 178.23 1f96 h LYS 31 N 0.49 0.18 0.00 2.33 2.10 -0.31 -3.43 116.57 117.92 1f96 h LYS 31 Ca 0.13 -0.30 -0.21 0.00 -2.00 0.00 0.00 60.65 58.27 1f96 h LYS 31 Cb 0.02 0.11 -0.03 0.00 -0.90 0.00 0.00 32.23 31.43 1f96 h LYS 31 CO -0.02 1.14 -1.74 0.66 -2.00 0.00 0.00 179.45 177.50 1f96 n TYR 32 N -3.99 0.00 -3.06 0.07 4.02 0.22 -5.04 117.16 109.39 1f96 n TYR 32 Ca -0.28 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.48 1f96 n TYR 32 Cb 0.86 -0.48 0.05 0.00 -0.02 0.00 0.00 39.34 39.75 1f96 n TYR 32 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 176.86 174.14 1f96 n ASN 33 N -3.30 -3.69 -3.66 7.72 2.85 0.30 -4.97 115.26 110.50 1f96 n ASN 33 Ca -0.25 -0.35 -0.08 0.00 -0.11 0.00 0.00 54.58 53.80 1f96 n ASN 33 Cb 0.71 -3.27 -0.09 0.00 1.24 0.00 0.00 39.78 38.37 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 -3.20 -0.50 0.30 -1.44 1.01 -1.26 -5.02 121.20 111.08 1f96 s ILE 34 Ca 0.22 0.12 0.04 0.00 0.00 0.00 0.00 60.65 61.03 1f96 s ILE 34 Cb -0.10 -0.71 0.34 0.00 0.01 0.00 0.00 42.46 41.99 1f96 s ILE 34 CO 0.44 0.05 1.62 1.05 0.00 0.00 0.00 174.94 178.11 1f96 h GLU 35 N 7.83 0.14 0.79 2.79 4.11 -1.96 0.68 114.58 128.97 1f96 h GLU 35 Ca -0.22 -0.01 -0.04 0.00 0.07 0.00 0.00 59.36 59.17 1f96 h GLU 35 Cb 1.13 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.35 1f96 h GLU 35 CO 0.16 0.09 -0.44 -0.22 0.07 0.00 0.00 179.01 178.68 1f96 h LYS 36 N 0.15 -1.10 -0.76 1.06 3.64 -1.97 -2.80 116.57 114.79 1f96 h LYS 36 Ca 0.59 0.07 0.05 0.00 -1.27 0.00 0.00 60.65 60.09 1f96 h LYS 36 Cb 1.23 0.25 -0.05 0.00 -0.41 0.00 0.00 32.23 33.25 1f96 h LYS 36 CO -0.72 -0.73 0.46 -0.44 -2.27 0.00 0.00 179.45 175.74 1f96 h ASP 37 N -1.14 0.72 -0.47 4.20 3.32 -1.68 -2.65 116.42 118.72 1f96 h ASP 37 Ca -0.11 0.02 0.09 0.00 0.02 0.00 0.00 57.03 57.05 1f96 h ASP 37 Cb 0.90 -0.13 -0.10 0.00 0.22 0.00 0.00 39.33 40.22 1f96 h ASP 37 CO 0.14 0.47 -0.25 0.40 -1.72 0.00 0.00 179.24 178.28 1f96 h ILE 38 N 0.86 0.31 -0.03 0.35 2.04 -0.81 0.08 117.51 120.31 1f96 h ILE 38 Ca 0.33 0.00 -0.05 0.00 1.00 0.00 0.00 64.86 66.14 1f96 h ILE 38 Cb 0.13 0.31 -0.01 0.00 -0.74 0.00 0.00 36.82 36.52 1f96 h ILE 38 CO -0.16 0.00 -0.22 0.00 0.00 0.00 0.00 178.15 177.77 1f96 h ALA 39 N 1.10 1.58 0.50 1.87 0.00 -1.22 -2.32 119.26 120.77 1f96 h ALA 39 Ca 0.21 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 1f96 h ALA 39 Cb 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1f96 h ALA 39 CO -0.56 0.31 -0.24 0.00 0.00 0.00 0.00 179.25 178.77 1f96 h ALA 40 N 1.73 -0.87 -0.24 0.00 0.00 -0.66 -1.77 119.26 117.44 1f96 h ALA 40 Ca 0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 1f96 h ALA 40 Cb 0.42 0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.46 1f96 h ALA 40 CO 0.03 -0.82 0.13 1.12 0.00 0.00 0.00 179.25 179.71 1f96 h HIS 41 N -0.90 0.34 -0.92 0.00 2.07 -1.48 -2.57 115.15 111.70 1f96 h HIS 41 Ca -0.07 -0.01 0.07 0.00 -2.85 0.00 0.00 60.37 57.50 1f96 h HIS 41 Cb 0.52 -0.11 -0.06 0.00 2.57 0.00 0.00 27.41 30.33 1f96 h HIS 41 CO 0.04 0.31 0.60 0.82 -3.07 0.00 0.00 177.93 176.64 1f96 h ILE 42 N 0.28 1.07 0.04 6.12 2.04 -1.53 -1.54 117.51 123.99 1f96 h ILE 42 Ca 0.09 -0.36 -0.00 0.00 1.00 0.00 0.00 64.86 65.58 1f96 h ILE 42 Cb 0.09 -0.08 0.00 0.00 -0.74 0.00 0.00 36.82 36.09 1f96 h ILE 42 CO -0.01 0.19 -0.02 0.50 0.00 0.00 0.00 178.15 178.81 1f96 h LYS 43 N 1.06 -0.06 -0.63 2.37 3.11 -1.03 -2.36 116.57 119.02 1f96 h LYS 43 Ca 0.40 0.00 0.04 0.00 -2.81 0.00 0.00 60.65 58.29 1f96 h LYS 43 Cb 0.19 0.01 -0.05 0.00 -1.00 0.00 0.00 32.23 31.39 1f96 h LYS 43 CO -0.15 0.03 0.37 0.87 -2.81 0.00 0.00 179.45 177.75 1f96 h LYS 44 N -0.12 0.67 0.09 1.90 1.57 -1.03 0.34 116.57 119.99 1f96 h LYS 44 Ca -0.01 -0.04 0.01 0.00 -1.87 0.00 0.00 60.65 58.75 1f96 h LYS 44 Cb 0.11 -0.15 -0.02 0.00 0.08 0.00 0.00 32.23 32.24 1f96 h LYS 44 CO 0.01 0.45 -0.16 0.93 -0.57 0.00 0.00 179.45 180.11 1f96 h GLU 45 N 0.70 -0.30 -0.50 3.15 4.39 -1.13 0.42 114.58 121.31 1f96 h GLU 45 Ca 0.27 0.02 -0.08 0.00 0.34 0.00 0.00 59.36 59.91 1f96 h GLU 45 Cb 0.11 0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 28.82 1f96 h GLU 45 CO -0.15 -0.20 0.00 0.74 -1.16 0.00 0.00 179.01 178.25 1f96 h PHE 46 N -0.31 0.95 -0.65 4.33 0.04 -1.18 0.28 116.94 120.40 1f96 h PHE 46 Ca 0.02 -0.16 0.01 0.00 2.80 0.00 0.00 57.97 60.64 1f96 h PHE 46 Cb 0.33 -0.25 -0.03 0.00 2.20 0.00 0.00 35.95 38.20 1f96 h PHE 46 CO -0.17 0.89 0.43 0.22 -0.60 0.00 0.00 178.31 179.08 1f96 h ASP 47 N 0.73 0.74 0.14 2.17 1.82 -0.02 0.49 116.42 122.49 1f96 h ASP 47 Ca 0.14 -0.02 -0.20 0.00 -0.39 0.00 0.00 57.03 56.56 1f96 h ASP 47 Cb 0.51 -0.18 0.02 0.00 0.68 0.00 0.00 39.33 40.36 1f96 h ASP 47 CO 0.02 0.53 -0.89 0.50 -1.61 0.00 0.00 179.24 177.79 1f96 h LYS 48 N 0.87 0.30 0.03 0.28 3.11 0.14 -2.73 116.57 118.58 1f96 h LYS 48 Ca 0.24 -0.52 -0.00 0.00 -2.81 0.00 0.00 60.65 57.56 1f96 h LYS 48 Cb -0.08 0.19 0.00 0.00 -1.00 0.00 0.00 32.23 31.35 1f96 h LYS 48 CO -0.06 1.25 -0.02 0.87 -2.81 0.00 0.00 179.45 178.69 1f96 h LYS 49 N -0.35 -0.04 0.00 1.90 1.79 -0.22 -3.38 116.57 116.26 1f96 h LYS 49 Ca -0.16 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.30 1f96 h LYS 49 Cb 1.67 0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 32.33 1f96 h LYS 49 CO 0.15 -0.03 -0.05 1.88 -1.08 0.00 0.00 179.45 180.32 1f96 h TYR 50 N -0.32 0.00 0.00 -1.35 -1.99 -0.37 -3.50 116.97 109.44 1f96 h TYR 50 Ca -0.00 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 1f96 h TYR 50 Cb 0.03 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.76 1f96 h TYR 50 CO 0.02 0.05 0.00 0.09 -0.00 0.00 0.00 178.16 178.32 1f96 n ASN 51 N -3.12 -0.25 -4.33 3.88 4.13 0.43 -4.97 115.26 111.03 1f96 n ASN 51 Ca 0.03 0.00 -0.29 0.00 1.68 0.00 0.00 54.58 56.00 1f96 n ASN 51 Cb 0.53 0.38 0.24 0.00 -1.54 0.00 0.00 39.78 39.39 1f96 n ASN 51 CO 0.00 0.00 0.00 -0.81 0.28 0.00 0.00 177.26 176.73 1f96 n PRO 52 N 0.78 -2.48 -3.97 3.52 -0.04 -1.14 -4.53 135.00 127.14 1f96 n PRO 52 Ca 0.00 -0.70 -0.34 0.00 -0.04 0.00 0.00 63.50 62.42 1f96 n PRO 52 Cb 0.00 -1.99 -0.14 0.00 -0.04 0.00 0.00 33.50 31.33 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 -2.32 2.68 -0.16 0.52 -1.32 -0.96 -4.70 115.64 109.37 1f96 s THR 53 Ca 0.64 -1.50 -0.24 0.00 -1.21 0.00 0.00 61.69 59.38 1f96 s THR 53 Cb -0.21 -2.56 -0.02 0.00 -1.51 0.00 0.00 72.50 68.20 1f96 s THR 53 CO 0.65 -0.09 0.77 0.26 -2.21 0.00 0.00 174.62 174.00 1f96 s TRP 54 N 1.19 3.43 -0.10 9.09 0.52 -1.26 0.55 118.94 132.36 1f96 s TRP 54 Ca -0.06 1.18 -0.18 0.00 0.02 0.00 0.00 56.10 57.05 1f96 s TRP 54 Cb -0.20 -2.94 -0.04 0.00 -1.15 0.00 0.00 33.47 29.14 1f96 s TRP 54 CO -0.03 -0.19 0.49 -1.01 0.02 0.00 0.00 176.95 176.24 1f96 s HIS 55 N 1.94 3.55 -0.02 -1.98 3.76 0.80 -4.89 115.29 118.46 1f96 s HIS 55 Ca 0.36 0.94 0.08 0.00 -0.15 0.00 0.00 55.06 56.29 1f96 s HIS 55 Cb -0.17 -2.55 -0.02 0.00 1.11 0.00 0.00 32.58 30.96 1f96 s HIS 55 CO 0.13 0.22 -0.25 0.00 -0.85 0.00 0.00 174.74 173.98 1f96 s ILE 57 N -0.59 -0.01 -0.18 0.00 1.01 -0.70 -4.98 121.20 115.75 1f96 s ILE 57 Ca 0.10 0.02 -0.14 0.00 0.00 0.00 0.00 60.65 60.63 1f96 s ILE 57 Cb -0.10 -0.59 0.05 0.00 0.01 0.00 0.00 42.46 41.84 1f96 s ILE 57 CO -0.01 0.01 0.47 -0.69 0.00 0.00 0.00 174.94 174.72 1f96 s VAL 58 N 0.51 -0.01 0.00 2.92 1.01 -1.26 -0.22 120.40 123.35 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 -0.68 0.00 0.00 0.00 0.00 0.00 36.38 35.66 1f96 s VAL 58 CO -0.03 0.01 0.00 0.61 0.00 0.00 0.00 175.10 175.70 1f96 n GLY 59 N 3.52 -0.66 1.09 4.51 0.00 -0.87 -4.68 105.19 108.10 1f96 n GLY 59 Ca -0.18 0.25 -0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 0.04 0.00 1.61 1.85 -1.26 -0.11 116.66 118.79 1f96 n ARG 60 Ca 0.00 -0.06 0.00 0.00 -1.00 0.00 0.00 57.85 56.79 1f96 n ARG 60 Cb 0.00 0.24 0.00 0.00 -1.05 0.00 0.00 32.46 31.65 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 -0.05 0.00 -3.64 2.89 5.15 -1.26 -4.97 115.26 113.38 1f96 n ASN 61 Ca -0.01 0.00 -0.09 0.00 -0.60 0.00 0.00 54.58 53.88 1f96 n ASN 61 Cb 0.41 0.00 -0.07 0.00 -0.53 0.00 0.00 39.78 39.59 1f96 n ASN 61 CO 0.00 0.00 0.00 0.72 1.40 0.00 0.00 177.26 179.38 1f96 s PHE 62 N 0.00 -0.55 0.07 1.20 -0.12 -1.26 -5.16 117.98 112.16 1f96 s PHE 62 Ca 0.00 1.29 -0.15 0.00 -0.05 0.00 0.00 56.93 58.02 1f96 s PHE 62 Cb 0.00 0.36 -0.06 0.00 -0.63 0.00 0.00 43.02 42.69 1f96 s PHE 62 CO 0.00 -0.27 0.48 0.20 -0.05 0.00 0.00 175.22 175.59 1f96 s GLY 63 N 0.47 2.49 0.05 1.99 0.00 -1.26 -5.08 107.32 105.98 1f96 s GLY 63 Ca 0.00 -0.16 -0.27 0.00 0.00 0.00 0.00 44.72 44.29 1f96 s GLY 63 CO -0.07 0.17 0.64 -0.56 0.00 0.00 0.00 173.10 173.27 1f96 s SER 64 N -1.39 -0.61 -0.04 1.64 0.01 -1.26 -5.17 113.70 106.88 1f96 s SER 64 Ca 0.31 0.38 -0.05 0.00 1.31 0.00 0.00 55.95 57.89 1f96 s SER 64 Cb -0.16 0.56 0.01 0.00 0.21 0.00 0.00 66.02 66.64 1f96 s SER 64 CO 0.17 -0.77 0.14 -0.31 0.41 0.00 0.00 173.24 172.87 1f96 s TYR 65 N -2.38 -0.10 0.23 2.43 1.51 -1.26 -5.17 117.35 112.61 1f96 s TYR 65 Ca -0.05 0.25 -0.19 0.00 -1.01 0.00 0.00 57.07 56.06 1f96 s TYR 65 Cb -0.00 0.02 0.03 0.00 -0.11 0.00 0.00 41.96 41.90 1f96 s TYR 65 CO -0.01 -0.12 0.60 0.08 -1.11 0.00 0.00 175.55 174.99 1f96 s VAL 66 N -0.28 0.01 0.01 0.71 1.01 -1.26 -5.18 120.40 115.42 1f96 s VAL 66 Ca -0.04 -0.83 0.06 0.00 0.00 0.00 0.00 61.98 61.17 1f96 s VAL 66 Cb -0.03 -1.74 -0.02 0.00 0.00 0.00 0.00 36.38 34.60 1f96 s VAL 66 CO 0.00 -0.04 -0.18 -0.89 0.00 0.00 0.00 175.10 173.99 1f96 s THR 67 N -3.89 1.45 -0.05 3.92 2.01 -1.26 -5.14 115.64 112.68 1f96 s THR 67 Ca 0.10 -0.94 -0.30 0.00 0.31 0.00 0.00 61.69 60.87 1f96 s THR 67 Cb -0.03 -1.24 0.09 0.00 0.01 0.00 0.00 72.50 71.33 1f96 s THR 67 CO 0.01 0.28 0.76 -1.38 -0.69 0.00 0.00 174.62 173.60 1f96 s HIS 68 N -0.60 -0.55 0.53 4.92 -3.43 -1.26 -4.95 115.29 109.94 1f96 s HIS 68 Ca 0.06 0.85 -0.22 0.00 -0.80 0.00 0.00 55.06 54.95 1f96 s HIS 68 Cb -0.08 0.45 -0.05 0.00 -1.43 0.00 0.00 32.58 31.47 1f96 s HIS 68 CO 0.00 -0.57 1.37 -1.83 -2.00 0.00 0.00 174.74 171.71 1f96 s GLU 69 N -1.61 3.25 0.72 -0.38 -1.05 -1.26 -4.95 118.70 113.43 1f96 s GLU 69 Ca -0.06 2.26 -0.16 0.00 -0.15 0.00 0.00 54.97 56.86 1f96 s GLU 69 Cb -0.00 -2.33 0.03 0.00 -0.44 0.00 0.00 34.13 31.38 1f96 s GLU 69 CO 0.04 -1.11 1.24 0.25 0.95 0.00 0.00 175.26 176.63 1f96 n THR 70 N -0.86 3.58 -3.00 1.83 -2.24 -1.26 -3.29 114.28 109.04 1f96 n THR 70 Ca 0.09 -0.36 -0.16 0.00 -2.27 0.00 0.00 64.05 61.35 1f96 n THR 70 Cb 0.44 -1.35 0.04 0.00 -2.10 0.00 0.00 70.33 67.37 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 -2.52 -4.33 -2.75 -0.78 4.76 -1.18 -4.94 118.16 106.43 1f96 n LYS 71 Ca 0.15 0.59 -0.09 0.00 -2.87 0.00 0.00 58.31 56.09 1f96 n LYS 71 Cb 0.49 -4.82 0.09 0.00 -1.84 0.00 0.00 35.03 28.95 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 -4.15 -2.34 -3.59 2.13 8.25 0.50 -4.61 115.22 111.41 1f96 n HIS 72 Ca -0.04 -2.23 -0.13 0.00 -0.26 0.00 0.00 57.72 55.07 1f96 n HIS 72 Cb 0.56 1.38 -0.06 0.00 1.12 0.00 0.00 29.99 32.99 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 -0.11 -0.55 -0.25 4.41 2.19 -0.86 -3.57 117.98 119.24 1f96 s PHE 73 Ca 0.24 1.17 -0.19 0.00 0.33 0.00 0.00 56.93 58.48 1f96 s PHE 73 Cb 0.34 0.38 0.07 0.00 -1.31 0.00 0.00 43.02 42.49 1f96 s PHE 73 CO -0.06 -0.38 0.65 -1.50 1.83 0.00 0.00 175.22 175.76 1f96 s ILE 74 N -0.41 -0.00 0.01 3.12 -1.16 -0.67 0.11 121.20 122.19 1f96 s ILE 74 Ca -0.02 0.01 0.03 0.00 -0.51 0.00 0.00 60.65 60.15 1f96 s ILE 74 Cb -0.03 -0.92 -0.01 0.00 0.61 0.00 0.00 42.46 42.11 1f96 s ILE 74 CO 0.01 0.00 -0.08 -0.47 -2.81 0.00 0.00 174.94 171.59 1f96 s TYR 75 N 0.92 0.72 -0.29 3.50 5.04 -1.24 -2.12 117.35 123.89 1f96 s TYR 75 Ca -0.05 -0.21 -0.23 0.00 -2.44 0.00 0.00 57.07 54.14 1f96 s TYR 75 Cb -0.05 -0.45 0.14 0.00 0.35 0.00 0.00 41.96 41.94 1f96 s TYR 75 CO -0.08 -0.02 1.08 -0.59 -1.34 0.00 0.00 175.55 174.60 1f96 s PHE 76 N -0.46 -0.43 0.47 4.97 -0.71 -0.81 -1.63 117.98 119.38 1f96 s PHE 76 Ca 0.00 1.00 -0.13 0.00 -1.04 0.00 0.00 56.93 56.76 1f96 s PHE 76 Cb -0.05 0.37 -0.07 0.00 -1.21 0.00 0.00 43.02 42.06 1f96 s PHE 76 CO 0.00 -0.21 0.88 -0.47 -1.34 0.00 0.00 175.22 174.08 1f96 s TYR 77 N 0.44 3.47 -0.28 3.49 5.04 -0.17 -1.47 117.35 127.86 1f96 s TYR 77 Ca 0.01 1.26 -0.17 0.00 -2.44 0.00 0.00 57.07 55.73 1f96 s TYR 77 Cb -0.05 -2.62 0.09 0.00 0.35 0.00 0.00 41.96 39.73 1f96 s TYR 77 CO -0.09 -0.25 0.73 -1.17 -1.34 0.00 0.00 175.55 173.42 1f96 s LEU 78 N -4.01 -0.87 0.00 6.97 2.96 -0.72 -0.93 118.68 122.07 1f96 s LEU 78 Ca 0.55 1.43 0.00 0.00 -0.22 0.00 0.00 54.13 55.89 1f96 s LEU 78 Cb -0.10 2.32 0.00 0.00 0.50 0.00 0.00 46.19 48.91 1f96 s LEU 78 CO 0.32 -0.23 0.00 0.61 -1.32 0.00 0.00 176.35 175.73 1f96 n GLY 79 N 4.04 0.37 1.25 7.98 0.00 -1.26 -1.63 105.19 115.94 1f96 n GLY 79 Ca -0.19 -0.01 -0.00 0.00 0.00 0.00 0.00 46.02 45.82 1f96 n GLY 79 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1f96 n GLN 80 N 0.00 0.06 -3.64 1.61 10.64 -1.26 -4.78 117.38 120.01 1f96 n GLN 80 Ca 0.00 -0.08 -0.10 0.00 -1.83 0.00 0.00 57.00 54.99 1f96 n GLN 80 Cb 0.00 0.18 -0.07 0.00 -0.86 0.00 0.00 30.24 29.49 1f96 n GLN 80 CO 0.00 0.00 0.00 0.14 -1.83 0.00 0.00 177.06 175.37 1f96 s VAL 81 N 0.01 0.00 -0.12 -0.39 -7.23 -0.64 -4.84 120.40 107.18 1f96 s VAL 81 Ca 0.00 0.00 -0.27 0.00 -1.81 0.00 0.00 61.98 59.90 1f96 s VAL 81 Cb 0.02 -1.00 -0.02 0.00 0.56 0.00 0.00 36.38 35.95 1f96 s VAL 81 CO -0.01 0.00 0.91 0.00 -0.31 0.00 0.00 175.10 175.69 1f96 s ALA 82 N 0.98 3.44 -0.10 1.32 0.00 0.84 -1.76 121.76 126.48 1f96 s ALA 82 Ca -0.05 0.22 -0.04 0.00 0.00 0.00 0.00 51.96 52.09 1f96 s ALA 82 Cb -0.05 -3.30 -0.04 0.00 0.00 0.00 0.00 23.12 19.73 1f96 s ALA 82 CO -0.09 -0.56 0.06 0.42 0.00 0.00 0.00 175.76 175.59 1f96 s ILE 83 N 1.92 4.86 -0.01 0.00 1.09 -0.54 -2.05 121.20 126.47 1f96 s ILE 83 Ca 0.43 -0.04 0.01 0.00 -1.10 0.00 0.00 60.65 59.95 1f96 s ILE 83 Cb -0.18 -3.08 0.00 0.00 -1.06 0.00 0.00 42.46 38.14 1f96 s ILE 83 CO 0.16 0.61 -0.04 -0.22 -0.10 0.00 0.00 174.94 175.35 1f96 s LEU 84 N -0.96 1.91 -0.23 2.97 2.96 0.69 -1.93 118.68 124.10 1f96 s LEU 84 Ca 0.14 -0.07 -0.20 0.00 -0.22 0.00 0.00 54.13 53.78 1f96 s LEU 84 Cb -0.12 -0.22 0.06 0.00 0.50 0.00 0.00 46.19 46.41 1f96 s LEU 84 CO 0.03 0.04 0.60 -0.22 -1.32 0.00 0.00 176.35 175.48 1f96 s LEU 85 N 0.03 -0.31 -0.30 -0.68 2.96 -0.90 -1.71 118.68 117.77 1f96 s LEU 85 Ca 0.00 1.21 -0.16 0.00 -0.22 0.00 0.00 54.13 54.96 1f96 s LEU 85 Cb -0.03 2.05 0.19 0.00 0.50 0.00 0.00 46.19 48.90 1f96 s LEU 85 CO -0.00 -0.21 1.19 0.72 -1.32 0.00 0.00 176.35 176.73 1f96 s PHE 86 N 0.39 -0.21 0.66 5.38 -0.71 -0.85 -1.67 117.98 120.97 1f96 s PHE 86 Ca -0.01 0.41 -0.10 0.00 -1.04 0.00 0.00 56.93 56.20 1f96 s PHE 86 Cb -0.04 0.13 0.00 0.00 -1.21 0.00 0.00 43.02 41.89 1f96 s PHE 86 CO -0.00 -0.10 1.03 -1.59 -1.34 0.00 0.00 175.22 173.22 1f96 s LYS 87 N 1.28 3.04 -0.04 1.99 0.00 -1.23 -0.14 119.74 124.64 1f96 s LYS 87 Ca -0.07 0.41 -0.02 0.00 0.00 0.00 0.00 55.97 56.30 1f96 s LYS 87 Cb -0.03 -2.10 0.03 0.00 0.00 0.00 0.00 37.83 35.73 1f96 s LYS 87 CO -0.12 -0.85 0.08 0.45 0.00 0.00 0.00 175.35 174.92 1f96 s SER 88 N -4.30 -0.04 0.00 0.03 0.15 0.19 -4.60 113.70 105.13 1f96 s SER 88 Ca 0.56 0.16 0.02 0.00 0.70 0.00 0.00 55.95 57.39 1f96 s SER 88 Cb -0.11 0.08 0.09 0.00 -1.71 0.00 0.00 66.02 64.38 1f96 s SER 88 CO 0.51 -0.11 0.58 0.61 1.20 0.00 0.00 173.24 176.03