#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f96 s ASP 3 N -1.53 -0.07 -0.30 0.00 -4.77 -1.26 -5.17 116.67 103.58 1f96 s ASP 3 Ca 0.00 0.11 -0.16 0.00 -3.30 0.00 0.00 52.55 49.20 1f96 s ASP 3 Cb 0.00 0.70 0.20 0.00 -1.09 0.00 0.00 42.92 42.73 1f96 s ASP 3 CO 0.00 -0.02 1.21 -0.60 0.70 0.00 0.00 175.17 176.47 1f96 s ARG 4 N 0.68 0.10 0.00 2.11 3.00 -1.26 -5.06 118.95 118.53 1f96 s ARG 4 Ca -0.03 0.17 0.00 0.00 -1.00 0.00 0.00 55.73 54.88 1f96 s ARG 4 Cb -0.03 0.02 0.00 0.00 0.00 0.00 0.00 34.95 34.94 1f96 s ARG 4 CO -0.12 -0.02 0.00 1.17 0.00 0.00 0.00 175.30 176.33 1f96 n LYS 5 N 3.21 0.00 -1.96 5.12 3.00 -1.26 -5.15 118.16 121.12 1f96 n LYS 5 Ca -0.17 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.14 1f96 n LYS 5 Cb 0.56 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.59 1f96 n LYS 5 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1f96 n ALA 6 N -2.13 -2.01 -2.28 3.14 0.00 -1.26 -4.91 120.51 111.06 1f96 n ALA 6 Ca 0.00 0.49 -0.39 0.00 0.00 0.00 0.00 53.44 53.54 1f96 n ALA 6 Cb 0.00 -1.49 -0.06 0.00 0.00 0.00 0.00 19.45 17.91 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 -1.73 4.67 0.39 0.00 -7.23 0.01 -4.85 120.40 111.66 1f96 s VAL 7 Ca 0.00 1.48 -0.18 0.00 -1.81 0.00 0.00 61.98 61.47 1f96 s VAL 7 Cb 0.00 -4.04 -0.10 0.00 0.56 0.00 0.00 36.38 32.80 1f96 s VAL 7 CO 0.00 0.46 0.86 -0.63 -0.31 0.00 0.00 175.10 175.48 1f96 s ILE 8 N -0.61 4.52 0.00 -0.62 1.09 -1.26 -0.84 121.20 123.48 1f96 s ILE 8 Ca 0.34 1.24 0.00 0.00 -1.10 0.00 0.00 60.65 61.13 1f96 s ILE 8 Cb -0.21 -3.61 0.00 0.00 -1.06 0.00 0.00 42.46 37.59 1f96 s ILE 8 CO 0.22 -0.27 0.00 0.29 -0.10 0.00 0.00 174.94 175.07 1f96 n LYS 9 N -0.56 0.00 -2.59 2.79 4.76 -0.34 -4.92 118.16 117.31 1f96 n LYS 9 Ca 0.05 0.00 -0.22 0.00 -2.87 0.00 0.00 58.31 55.28 1f96 n LYS 9 Cb 0.54 -0.27 0.00 0.00 -1.84 0.00 0.00 35.03 33.46 1f96 n LYS 9 CO 0.00 0.00 0.00 -1.71 -1.37 0.00 0.00 177.40 174.32 1f96 n ASN 10 N -1.91 3.65 -4.78 4.39 2.85 -1.09 -4.98 115.26 113.39 1f96 n ASN 10 Ca 0.00 -3.41 -0.41 0.00 -0.11 0.00 0.00 54.58 50.65 1f96 n ASN 10 Cb 0.00 -0.49 -0.00 0.00 1.24 0.00 0.00 39.78 40.53 1f96 n ASN 10 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1f96 s ALA 11 N -3.38 3.57 -0.35 5.20 0.00 -1.26 -3.22 121.76 122.31 1f96 s ALA 11 Ca 0.42 1.56 0.04 0.00 0.00 0.00 0.00 51.96 53.98 1f96 s ALA 11 Cb 0.41 -3.60 0.26 0.00 0.00 0.00 0.00 23.12 20.18 1f96 s ALA 11 CO -0.12 -1.04 1.26 -3.47 0.00 0.00 0.00 175.76 172.39 1f96 n ASP 12 N 0.46 -1.44 -3.65 0.00 2.03 -0.28 -4.94 116.55 108.74 1f96 n ASP 12 Ca 0.01 -2.15 -0.00 0.00 0.52 0.00 0.00 54.79 53.17 1f96 n ASP 12 Cb 0.39 1.22 -0.00 0.00 -0.72 0.00 0.00 41.12 42.01 1f96 n ASP 12 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1f96 s MET 13 N 0.09 0.72 0.35 -0.67 0.23 -1.22 -1.92 119.30 116.88 1f96 s MET 13 Ca 0.16 -0.42 -0.25 0.00 -1.03 0.00 0.00 55.69 54.15 1f96 s MET 13 Cb 0.24 0.23 -0.13 0.00 -1.53 0.00 0.00 34.83 33.64 1f96 s MET 13 CO -0.11 -0.33 0.80 0.43 -2.03 0.00 0.00 175.02 173.77 1f96 n SER 14 N -0.66 0.26 -0.17 -1.18 7.64 -1.26 -4.78 113.62 113.47 1f96 n SER 14 Ca -0.06 1.06 -0.04 0.00 1.01 0.00 0.00 58.87 60.84 1f96 n SER 14 Cb 0.61 -1.20 0.06 0.00 -1.01 0.00 0.00 64.21 62.67 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 1.39 0.49 -0.62 1.43 5.08 -2.01 -2.07 114.58 118.28 1f96 h GLU 15 Ca -0.39 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 57.93 1f96 h GLU 15 Cb 1.37 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 30.48 1f96 h GLU 15 CO 0.56 0.33 0.34 1.05 -1.00 0.00 0.00 179.01 180.29 1f96 h GLU 16 N 0.51 0.86 0.05 2.33 4.11 -2.00 -2.15 114.58 118.29 1f96 h GLU 16 Ca 0.24 -0.10 0.01 0.00 0.07 0.00 0.00 59.36 59.57 1f96 h GLU 16 Cb 0.15 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.23 1f96 h GLU 16 CO -0.17 0.66 -0.06 0.52 0.07 0.00 0.00 179.01 180.02 1f96 h MET 17 N 0.84 -0.13 -0.86 1.06 2.86 -1.80 -0.70 114.93 116.19 1f96 h MET 17 Ca 0.22 0.01 0.05 0.00 -2.06 0.00 0.00 59.70 57.91 1f96 h MET 17 Cb 0.05 0.03 -0.05 0.00 0.06 0.00 0.00 31.60 31.68 1f96 h MET 17 CO -0.03 -0.09 0.57 -0.56 1.06 0.00 0.00 176.91 177.85 1f96 h GLN 18 N -0.14 1.00 -0.37 1.72 3.07 -1.26 -0.50 115.11 118.63 1f96 h GLN 18 Ca 0.01 -0.06 -0.05 0.00 0.09 0.00 0.00 58.65 58.64 1f96 h GLN 18 Cb 0.14 -0.23 -0.01 0.00 0.08 0.00 0.00 27.48 27.46 1f96 h GLN 18 CO -0.03 0.66 0.04 1.96 0.09 0.00 0.00 178.83 181.55 1f96 h GLN 19 N 1.03 0.63 -0.58 0.06 1.08 -0.95 -1.31 115.11 115.08 1f96 h GLN 19 Ca 0.35 -0.18 -0.04 0.00 -1.45 0.00 0.00 58.65 57.33 1f96 h GLN 19 Cb 0.10 -0.07 -0.03 0.00 -0.05 0.00 0.00 27.48 27.43 1f96 h GLN 19 CO -0.12 0.71 0.18 -0.44 -0.95 0.00 0.00 178.83 178.22 1f96 h ASP 20 N 0.46 0.80 -0.26 1.46 3.32 -0.48 0.12 116.42 121.84 1f96 h ASP 20 Ca 0.11 -0.12 -0.05 0.00 0.02 0.00 0.00 57.03 56.99 1f96 h ASP 20 Cb 0.40 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.74 1f96 h ASP 20 CO 0.01 0.75 -0.01 -1.28 -1.72 0.00 0.00 179.24 176.99 1f96 h SER 21 N 0.84 0.47 -0.14 6.45 0.87 -0.91 0.64 113.55 121.78 1f96 h SER 21 Ca 0.19 -0.32 -0.01 0.00 -1.23 0.00 0.00 61.79 60.42 1f96 h SER 21 Cb 0.24 -0.13 -0.01 0.00 -0.44 0.00 0.00 62.40 62.07 1f96 h SER 21 CO -0.01 0.68 0.06 0.58 -0.53 0.00 0.00 176.83 177.61 1f96 h VAL 22 N 0.24 1.14 -0.55 2.23 2.07 -0.91 0.14 116.25 120.61 1f96 h VAL 22 Ca 0.07 -0.41 -0.08 0.00 0.82 0.00 0.00 66.70 67.11 1f96 h VAL 22 Cb 0.45 1.16 -0.02 0.00 -1.52 0.00 0.00 31.29 31.35 1f96 h VAL 22 CO 0.02 0.13 0.05 -0.33 0.02 0.00 0.00 177.57 177.45 1f96 h GLU 23 N 0.08 0.94 -0.45 1.57 5.08 -0.72 -2.01 114.58 119.07 1f96 h GLU 23 Ca 0.05 -0.27 -0.04 0.00 -1.00 0.00 0.00 59.36 58.10 1f96 h GLU 23 Cb 0.15 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.27 1f96 h GLU 23 CO -0.00 0.93 0.13 0.00 -1.00 0.00 0.00 179.01 179.06 1f96 h ALA 25 N 1.50 0.83 -0.57 0.00 0.00 -0.38 -2.35 119.26 118.28 1f96 h ALA 25 Ca 0.15 -0.37 -0.00 0.00 0.00 0.00 0.00 54.91 54.69 1f96 h ALA 25 Cb 0.21 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 1f96 h ALA 25 CO -0.01 0.64 0.36 1.15 0.00 0.00 0.00 179.25 181.39 1f96 h THR 26 N 0.75 1.16 -0.54 0.00 2.02 -0.67 -2.12 112.91 113.50 1f96 h THR 26 Ca 0.11 -0.34 0.01 0.00 0.77 0.00 0.00 66.41 66.95 1f96 h THR 26 Cb 0.73 0.36 -0.03 0.00 -1.74 0.00 0.00 68.15 67.48 1f96 h THR 26 CO 0.06 0.16 0.36 1.56 0.37 0.00 0.00 175.52 178.03 1f96 h GLN 27 N 0.77 0.71 -0.82 6.66 1.08 -1.18 -2.22 115.11 120.12 1f96 h GLN 27 Ca 0.21 -0.04 0.08 0.00 -1.45 0.00 0.00 58.65 57.45 1f96 h GLN 27 Cb -0.04 -0.16 -0.07 0.00 -0.05 0.00 0.00 27.48 27.16 1f96 h GLN 27 CO -0.04 0.47 0.48 0.00 -0.95 0.00 0.00 178.83 178.79 1f96 h ALA 28 N 1.20 1.15 0.03 3.87 0.00 -0.97 0.23 119.26 124.77 1f96 h ALA 28 Ca 0.20 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 1f96 h ALA 28 Cb -0.08 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.55 1f96 h ALA 28 CO -0.05 0.15 -0.01 -0.07 0.00 0.00 0.00 179.25 179.27 1f96 h LEU 29 N 0.84 -0.03 -1.26 0.00 3.38 -0.82 0.44 115.31 117.86 1f96 h LEU 29 Ca 0.38 -0.02 -0.07 0.00 0.09 0.00 0.00 57.88 58.26 1f96 h LEU 29 Cb 0.29 0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.03 1f96 h LEU 29 CO -0.22 -0.00 -0.30 -0.33 0.09 0.00 0.00 178.44 177.68 1f96 h GLU 30 N -0.05 0.12 0.05 1.13 5.08 -0.91 0.84 114.58 120.84 1f96 h GLU 30 Ca -0.00 -0.04 -0.23 0.00 -1.00 0.00 0.00 59.36 58.08 1f96 h GLU 30 Cb 0.05 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 1f96 h GLU 30 CO 0.01 0.41 -1.08 0.87 -1.00 0.00 0.00 179.01 178.22 1f96 h LYS 31 N 0.11 0.15 0.00 2.33 1.57 -0.16 -3.44 116.57 117.13 1f96 h LYS 31 Ca 0.02 -0.23 0.00 0.00 -1.87 0.00 0.00 60.65 58.56 1f96 h LYS 31 Cb 0.58 0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.98 1f96 h LYS 31 CO 0.04 1.08 -0.02 0.66 -0.57 0.00 0.00 179.45 180.65 1f96 n TYR 32 N -3.48 0.00 -2.63 -1.35 4.02 0.15 -5.07 117.16 108.80 1f96 n TYR 32 Ca -0.04 0.00 -0.08 0.00 -0.01 0.00 0.00 57.90 57.76 1f96 n TYR 32 Cb 0.95 0.23 0.04 0.00 -0.02 0.00 0.00 39.34 40.54 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 -1.98 -2.78 -3.72 7.72 2.85 0.29 -4.97 115.26 112.67 1f96 n ASN 33 Ca 0.00 -0.34 -0.13 0.00 -0.11 0.00 0.00 54.58 54.00 1f96 n ASN 33 Cb 0.01 -2.91 -0.14 0.00 1.24 0.00 0.00 39.78 37.98 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 -3.19 -0.12 0.20 -1.44 -1.09 -1.26 -5.03 121.20 109.26 1f96 s ILE 34 Ca 0.08 0.20 -0.15 0.00 -2.23 0.00 0.00 60.65 58.55 1f96 s ILE 34 Cb -0.01 -0.34 0.20 0.00 -1.58 0.00 0.00 42.46 40.73 1f96 s ILE 34 CO 0.38 0.08 1.63 -0.33 -1.23 0.00 0.00 174.94 175.48 1f96 h GLU 35 N 7.51 -0.01 0.63 2.79 5.08 -1.97 0.37 114.58 128.98 1f96 h GLU 35 Ca -0.34 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 57.99 1f96 h GLU 35 Cb 1.14 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.40 1f96 h GLU 35 CO 0.33 -0.01 -0.30 -0.22 -1.00 0.00 0.00 179.01 177.81 1f96 h LYS 36 N -0.02 -0.81 -0.57 2.33 3.64 -1.97 -3.04 116.57 116.13 1f96 h LYS 36 Ca 0.27 0.06 0.07 0.00 -1.27 0.00 0.00 60.65 59.78 1f96 h LYS 36 Cb 0.43 0.18 -0.06 0.00 -0.41 0.00 0.00 32.23 32.38 1f96 h LYS 36 CO -0.60 -0.51 0.25 -0.44 -2.27 0.00 0.00 179.45 175.89 1f96 h ASP 37 N -0.96 0.32 -0.83 4.20 3.32 -1.87 -2.24 116.42 118.36 1f96 h ASP 37 Ca -0.09 0.05 0.17 0.00 0.02 0.00 0.00 57.03 57.18 1f96 h ASP 37 Cb 0.68 0.00 -0.10 0.00 0.22 0.00 0.00 39.33 40.13 1f96 h ASP 37 CO 0.14 0.20 0.36 0.40 -1.72 0.00 0.00 179.24 178.63 1f96 h ILE 38 N 0.47 0.62 -0.54 0.35 2.04 -0.27 0.81 117.51 120.99 1f96 h ILE 38 Ca 0.27 -0.16 -0.03 0.00 1.00 0.00 0.00 64.86 65.94 1f96 h ILE 38 Cb 0.26 0.10 -0.03 0.00 -0.74 0.00 0.00 36.82 36.41 1f96 h ILE 38 CO -0.23 0.09 0.22 0.00 0.00 0.00 0.00 178.15 178.22 1f96 h ALA 39 N 1.60 1.37 -0.23 1.87 0.00 -1.29 -2.30 119.26 120.29 1f96 h ALA 39 Ca 0.47 -0.14 -0.05 0.00 0.00 0.00 0.00 54.91 55.19 1f96 h ALA 39 Cb 0.77 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1f96 h ALA 39 CO -0.44 0.48 -0.07 0.00 0.00 0.00 0.00 179.25 179.22 1f96 h ALA 40 N 1.47 0.31 0.17 0.00 0.00 -0.74 -1.70 119.26 118.77 1f96 h ALA 40 Ca 0.18 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 1f96 h ALA 40 Cb 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1f96 h ALA 40 CO -0.02 0.12 -0.08 0.45 0.00 0.00 0.00 179.25 179.72 1f96 h HIS 41 N 0.17 -0.21 -0.03 0.00 3.86 -1.21 -2.33 115.15 115.41 1f96 h HIS 41 Ca 0.06 -0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.26 1f96 h HIS 41 Cb 0.54 0.07 -0.00 0.00 1.06 0.00 0.00 27.41 29.08 1f96 h HIS 41 CO 0.05 0.02 0.01 0.82 0.86 0.00 0.00 177.93 179.69 1f96 h ILE 42 N -0.41 1.13 0.44 2.45 2.04 -1.50 -0.75 117.51 120.91 1f96 h ILE 42 Ca -0.02 -0.38 -0.01 0.00 1.00 0.00 0.00 64.86 65.44 1f96 h ILE 42 Cb 0.32 1.34 -0.02 0.00 -0.74 0.00 0.00 36.82 37.72 1f96 h ILE 42 CO 0.04 0.10 -0.39 0.50 0.00 0.00 0.00 178.15 178.40 1f96 h LYS 43 N -0.11 -0.81 -0.70 2.37 3.11 -1.36 -2.27 116.57 116.80 1f96 h LYS 43 Ca 0.01 0.06 -0.00 0.00 -2.81 0.00 0.00 60.65 57.90 1f96 h LYS 43 Cb 0.16 0.18 -0.03 0.00 -1.00 0.00 0.00 32.23 31.54 1f96 h LYS 43 CO -0.00 -0.54 0.42 0.87 -2.81 0.00 0.00 179.45 177.39 1f96 h LYS 44 N -0.84 0.94 -0.32 1.90 1.57 -1.47 -1.85 116.57 116.51 1f96 h LYS 44 Ca -0.04 -0.08 0.07 0.00 -1.87 0.00 0.00 60.65 58.72 1f96 h LYS 44 Cb 0.73 -0.20 -0.06 0.00 0.08 0.00 0.00 32.23 32.78 1f96 h LYS 44 CO -0.04 0.67 -0.09 1.49 -0.57 0.00 0.00 179.45 180.91 1f96 h GLU 45 N 0.95 -0.01 -0.33 3.15 4.57 -0.96 -1.74 114.58 120.21 1f96 h GLU 45 Ca 0.25 0.00 -0.14 0.00 -1.18 0.00 0.00 59.36 58.29 1f96 h GLU 45 Cb -0.04 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 28.55 1f96 h GLU 45 CO -0.05 -0.01 -0.35 0.74 -1.18 0.00 0.00 179.01 178.17 1f96 h PHE 46 N -0.01 0.98 -0.83 0.92 -1.00 -1.28 -2.25 116.94 113.46 1f96 h PHE 46 Ca 0.16 -0.30 0.20 0.00 2.81 0.00 0.00 57.97 60.84 1f96 h PHE 46 Cb 0.25 -0.20 -0.05 0.00 3.61 0.00 0.00 35.95 39.56 1f96 h PHE 46 CO -0.31 1.09 0.57 -0.44 -1.61 0.00 0.00 178.31 177.61 1f96 h ASP 47 N 0.59 0.24 0.04 2.17 3.32 -0.94 0.78 116.42 122.63 1f96 h ASP 47 Ca 0.05 0.02 -0.11 0.00 0.02 0.00 0.00 57.03 57.01 1f96 h ASP 47 Cb 0.93 -0.02 0.01 0.00 0.22 0.00 0.00 39.33 40.47 1f96 h ASP 47 CO 0.09 0.10 -0.46 0.50 -1.72 0.00 0.00 179.24 177.75 1f96 h LYS 48 N 0.25 0.24 0.00 3.56 3.11 -1.09 -2.62 116.57 120.02 1f96 h LYS 48 Ca 0.42 -0.31 0.00 0.00 -2.81 0.00 0.00 60.65 57.94 1f96 h LYS 48 Cb 1.25 0.10 0.00 0.00 -1.00 0.00 0.00 32.23 32.58 1f96 h LYS 48 CO -0.10 1.06 -0.11 0.87 -2.81 0.00 0.00 179.45 178.36 1f96 h LYS 49 N -0.43 0.00 0.00 1.90 1.57 -0.61 -3.39 116.57 115.61 1f96 h LYS 49 Ca -0.07 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 1f96 h LYS 49 Cb 1.26 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.57 1f96 h LYS 49 CO 0.09 0.00 -0.12 1.88 -0.57 0.00 0.00 179.45 180.73 1f96 h TYR 50 N -0.95 0.00 0.00 -1.35 -1.99 0.30 -3.50 116.97 109.48 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 0.11 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.84 1f96 h TYR 50 CO -0.05 0.00 0.00 0.09 -0.00 0.00 0.00 178.16 178.20 1f96 n ASN 51 N -2.71 -0.34 -4.50 3.88 4.13 -0.50 -4.97 115.26 110.25 1f96 n ASN 51 Ca 0.04 0.00 -0.29 0.00 1.68 0.00 0.00 54.58 56.02 1f96 n ASN 51 Cb 0.49 0.49 0.25 0.00 -1.54 0.00 0.00 39.78 39.47 1f96 n ASN 51 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 1f96 s PRO 52 N -5.03 -0.77 -0.12 3.52 0.04 -1.12 -4.53 135.00 127.00 1f96 s PRO 52 Ca 0.00 0.96 -0.00 0.00 0.04 0.00 0.00 61.00 62.00 1f96 s PRO 52 Cb 0.00 -1.56 -0.02 0.00 0.04 0.00 0.00 34.50 32.96 1f96 s PRO 52 CO 0.00 -3.66 -0.11 -0.08 0.04 0.00 0.00 177.00 173.19 1f96 s THR 53 N -2.46 3.22 -0.15 1.26 -1.32 -0.83 -4.76 115.64 110.61 1f96 s THR 53 Ca 0.68 -0.61 -0.05 0.00 -1.21 0.00 0.00 61.69 60.51 1f96 s THR 53 Cb -0.25 -2.35 -0.03 0.00 -1.51 0.00 0.00 72.50 68.36 1f96 s THR 53 CO 0.64 0.53 0.00 0.26 -2.21 0.00 0.00 174.62 173.85 1f96 s TRP 54 N 0.11 3.13 -0.12 9.09 0.52 -1.26 0.72 118.94 131.13 1f96 s TRP 54 Ca -0.05 -0.06 -0.03 0.00 0.02 0.00 0.00 56.10 55.97 1f96 s TRP 54 Cb -0.15 -1.96 -0.03 0.00 -1.15 0.00 0.00 33.47 30.18 1f96 s TRP 54 CO 0.04 0.14 -0.01 -1.01 0.02 0.00 0.00 176.95 176.13 1f96 s HIS 55 N 0.09 3.09 0.03 -1.98 3.76 0.78 -4.90 115.29 116.16 1f96 s HIS 55 Ca 0.02 -0.03 0.00 0.00 -0.15 0.00 0.00 55.06 54.90 1f96 s HIS 55 Cb -0.13 -1.88 -0.02 0.00 1.11 0.00 0.00 32.58 31.65 1f96 s HIS 55 CO 0.02 0.22 -0.04 0.00 -0.85 0.00 0.00 174.74 174.09 1f96 s ILE 57 N -1.88 0.03 -0.11 0.00 1.01 -0.77 -4.98 121.20 114.49 1f96 s ILE 57 Ca -0.10 -0.21 -0.05 0.00 0.00 0.00 0.00 60.65 60.29 1f96 s ILE 57 Cb -0.07 -0.57 0.05 0.00 0.01 0.00 0.00 42.46 41.88 1f96 s ILE 57 CO -0.02 -0.12 0.26 -0.69 0.00 0.00 0.00 174.94 174.37 1f96 s VAL 58 N -0.52 -0.07 0.00 2.92 1.01 -1.26 0.19 120.40 122.67 1f96 s VAL 58 Ca -0.06 0.15 0.00 0.00 0.00 0.00 0.00 61.98 62.07 1f96 s VAL 58 Cb -0.04 -0.40 0.00 0.00 0.00 0.00 0.00 36.38 35.94 1f96 s VAL 58 CO 0.02 0.06 0.00 0.61 0.00 0.00 0.00 175.10 175.80 1f96 n GLY 59 N 4.33 -0.71 1.20 4.51 0.00 -0.78 -4.61 105.19 109.13 1f96 n GLY 59 Ca -0.24 0.26 -0.00 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 0.04 0.00 1.61 1.85 -1.26 0.79 116.66 119.70 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 0.19 0.00 0.00 -1.05 0.00 0.00 32.46 31.60 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 2.85 -1.26 -4.99 115.26 111.06 1f96 n ASN 61 Ca -0.01 0.00 -0.06 0.00 -0.11 0.00 0.00 54.58 54.40 1f96 n ASN 61 Cb 0.43 0.00 -0.07 0.00 1.24 0.00 0.00 39.78 41.39 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 -0.62 0.03 1.20 -0.12 -1.26 -5.14 117.98 112.07 1f96 s PHE 62 Ca 0.00 1.32 -0.26 0.00 -0.05 0.00 0.00 56.93 57.93 1f96 s PHE 62 Cb 0.00 0.39 -0.05 0.00 -0.63 0.00 0.00 43.02 42.73 1f96 s PHE 62 CO 0.00 -0.30 0.82 0.20 -0.05 0.00 0.00 175.22 175.89 1f96 s GLY 63 N 0.98 2.82 0.03 1.99 0.00 -1.26 -5.06 107.32 106.82 1f96 s GLY 63 Ca -0.05 0.35 0.06 0.00 0.00 0.00 0.00 44.72 45.08 1f96 s GLY 63 CO -0.12 1.26 -0.16 -0.45 0.00 0.00 0.00 173.10 173.63 1f96 s SER 64 N 0.24 1.93 -0.16 1.64 0.15 -1.26 -5.12 113.70 111.12 1f96 s SER 64 Ca 0.42 -0.43 -0.06 0.00 0.70 0.00 0.00 55.95 56.58 1f96 s SER 64 Cb -0.21 -0.16 0.07 0.00 -1.71 0.00 0.00 66.02 64.02 1f96 s SER 64 CO 0.24 0.11 0.34 -0.47 1.20 0.00 0.00 173.24 174.66 1f96 s TYR 65 N -0.71 -0.59 0.24 3.44 6.14 -1.26 -5.16 117.35 119.44 1f96 s TYR 65 Ca 0.04 1.22 -0.15 0.00 0.64 0.00 0.00 57.07 58.82 1f96 s TYR 65 Cb -0.08 0.14 0.01 0.00 0.42 0.00 0.00 41.96 42.45 1f96 s TYR 65 CO 0.01 -0.40 0.51 0.08 0.64 0.00 0.00 175.55 176.39 1f96 s VAL 66 N 2.32 0.01 0.03 3.14 1.01 -1.26 -5.17 120.40 120.47 1f96 s VAL 66 Ca -0.02 -1.22 0.09 0.00 0.00 0.00 0.00 61.98 60.83 1f96 s VAL 66 Cb -0.12 -2.02 -0.03 0.00 0.00 0.00 0.00 36.38 34.22 1f96 s VAL 66 CO -0.11 -0.05 -0.26 -0.89 0.00 0.00 0.00 175.10 173.80 1f96 s THR 67 N -3.97 2.17 -0.04 3.92 2.01 -1.26 -5.13 115.64 113.33 1f96 s THR 67 Ca 0.18 -1.30 -0.29 0.00 0.31 0.00 0.00 61.69 60.59 1f96 s THR 67 Cb -0.01 -1.82 0.09 0.00 0.01 0.00 0.00 72.50 70.77 1f96 s THR 67 CO 0.06 0.42 0.79 -1.38 -0.69 0.00 0.00 174.62 173.82 1f96 s HIS 68 N -0.76 -0.51 0.34 4.92 -3.43 -1.26 -4.95 115.29 109.63 1f96 s HIS 68 Ca 0.11 0.74 -0.29 0.00 -0.80 0.00 0.00 55.06 54.83 1f96 s HIS 68 Cb -0.10 0.46 -0.12 0.00 -1.43 0.00 0.00 32.58 31.40 1f96 s HIS 68 CO 0.01 -0.56 1.48 -1.91 -2.00 0.00 0.00 174.74 171.77 1f96 n GLU 69 N 0.51 2.55 -1.70 -0.38 4.07 -1.26 -4.93 120.64 119.49 1f96 n GLU 69 Ca -0.15 0.90 -0.38 0.00 -0.06 0.00 0.00 57.16 57.47 1f96 n GLU 69 Cb 0.59 -2.61 0.05 0.00 -0.06 0.00 0.00 31.44 29.41 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 1.01 4.05 -2.85 6.31 -2.24 -1.26 -2.82 114.28 116.49 1f96 n THR 70 Ca 0.05 -0.50 -0.14 0.00 -2.27 0.00 0.00 64.05 61.18 1f96 n THR 70 Cb 0.37 -1.47 0.03 0.00 -2.10 0.00 0.00 70.33 67.17 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 -1.20 -3.58 -2.69 -0.78 4.76 -1.24 -4.92 118.16 108.51 1f96 n LYS 71 Ca 0.13 0.56 -0.07 0.00 -2.87 0.00 0.00 58.31 56.06 1f96 n LYS 71 Cb 0.46 -4.70 0.09 0.00 -1.84 0.00 0.00 35.03 29.04 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 -4.05 -1.27 -3.62 2.13 8.25 -0.81 -4.50 115.22 111.34 1f96 n HIS 72 Ca -0.05 -2.15 -0.15 0.00 -0.26 0.00 0.00 57.72 55.10 1f96 n HIS 72 Cb 0.57 0.97 -0.07 0.00 1.12 0.00 0.00 29.99 32.58 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 -0.90 -0.55 -0.23 4.41 2.19 -0.82 -1.76 117.98 120.31 1f96 s PHE 73 Ca 0.22 1.10 -0.26 0.00 0.33 0.00 0.00 56.93 58.33 1f96 s PHE 73 Cb 0.42 0.28 0.07 0.00 -1.31 0.00 0.00 43.02 42.48 1f96 s PHE 73 CO -0.06 -0.46 0.71 -1.50 1.83 0.00 0.00 175.22 175.74 1f96 s ILE 74 N -0.70 0.00 -0.02 3.12 2.07 0.74 -1.12 121.20 125.28 1f96 s ILE 74 Ca -0.08 -0.00 0.01 0.00 -1.41 0.00 0.00 60.65 59.18 1f96 s ILE 74 Cb -0.03 -0.99 0.01 0.00 0.13 0.00 0.00 42.46 41.58 1f96 s ILE 74 CO 0.06 -0.00 -0.05 -0.47 -1.91 0.00 0.00 174.94 172.57 1f96 s TYR 75 N 0.11 0.56 -0.27 3.50 6.14 -1.20 -1.49 117.35 124.71 1f96 s TYR 75 Ca -0.02 -0.12 -0.25 0.00 0.64 0.00 0.00 57.07 57.32 1f96 s TYR 75 Cb -0.04 -0.44 0.11 0.00 0.42 0.00 0.00 41.96 42.00 1f96 s TYR 75 CO 0.03 -0.08 0.94 -0.59 0.64 0.00 0.00 175.55 176.49 1f96 s PHE 76 N 0.31 -0.56 0.45 4.97 -0.12 -0.39 -1.20 117.98 121.44 1f96 s PHE 76 Ca -0.04 1.35 -0.13 0.00 -0.05 0.00 0.00 56.93 58.07 1f96 s PHE 76 Cb -0.07 0.34 -0.07 0.00 -0.63 0.00 0.00 43.02 42.59 1f96 s PHE 76 CO -0.00 -0.28 0.87 0.71 -0.05 0.00 0.00 175.22 176.46 1f96 s TYR 77 N 0.20 3.47 -0.27 3.49 1.51 -0.02 -0.40 117.35 125.31 1f96 s TYR 77 Ca 0.02 1.23 -0.22 0.00 -1.01 0.00 0.00 57.07 57.08 1f96 s TYR 77 Cb -0.05 -2.60 0.08 0.00 -0.11 0.00 0.00 41.96 39.29 1f96 s TYR 77 CO -0.04 -0.23 0.76 -1.17 -1.11 0.00 0.00 175.55 173.76 1f96 s LEU 78 N -3.96 -0.76 0.00 -1.29 2.96 -0.81 -0.81 118.68 114.00 1f96 s LEU 78 Ca 0.55 1.38 0.00 0.00 -0.22 0.00 0.00 54.13 55.83 1f96 s LEU 78 Cb -0.10 2.35 0.00 0.00 0.50 0.00 0.00 46.19 48.94 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 3.12 0.53 0.00 7.98 0.00 -1.26 -1.79 105.19 113.77 1f96 n GLY 79 Ca -0.16 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.86 1f96 n GLY 79 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1f96 n GLN 80 N 0.00 0.00 -3.64 1.61 7.27 -1.26 -5.15 117.38 116.21 1f96 n GLN 80 Ca 0.00 0.00 -0.10 0.00 0.07 0.00 0.00 57.00 56.97 1f96 n GLN 80 Cb 0.00 0.00 -0.07 0.00 2.41 0.00 0.00 30.24 32.58 1f96 n GLN 80 CO 0.00 0.00 0.00 0.14 0.07 0.00 0.00 177.06 177.27 1f96 s VAL 81 N 0.00 -0.00 -0.04 1.69 -7.23 -0.74 -4.88 120.40 109.20 1f96 s VAL 81 Ca 0.00 0.00 -0.30 0.00 -1.81 0.00 0.00 61.98 59.87 1f96 s VAL 81 Cb 0.00 -0.97 -0.05 0.00 0.56 0.00 0.00 36.38 35.92 1f96 s VAL 81 CO 0.00 0.00 1.46 0.00 -0.31 0.00 0.00 175.10 176.26 1f96 s ALA 82 N 1.05 3.61 -0.06 1.32 0.00 0.24 -1.93 121.76 125.98 1f96 s ALA 82 Ca -0.05 0.84 -0.04 0.00 0.00 0.00 0.00 51.96 52.70 1f96 s ALA 82 Cb -0.05 -3.65 -0.04 0.00 0.00 0.00 0.00 23.12 19.38 1f96 s ALA 82 CO -0.10 -1.12 0.15 0.42 0.00 0.00 0.00 175.76 175.11 1f96 s ILE 83 N 3.11 5.36 -0.01 0.00 1.01 0.46 -1.87 121.20 129.26 1f96 s ILE 83 Ca 0.66 -0.02 0.02 0.00 0.00 0.00 0.00 60.65 61.31 1f96 s ILE 83 Cb -0.31 -3.41 -0.01 0.00 0.01 0.00 0.00 42.46 38.75 1f96 s ILE 83 CO 0.25 0.47 -0.07 -0.22 0.00 0.00 0.00 174.94 175.37 1f96 s LEU 84 N -1.47 2.01 -0.25 2.97 2.96 0.13 -1.27 118.68 123.76 1f96 s LEU 84 Ca 0.21 -0.14 -0.20 0.00 -0.22 0.00 0.00 54.13 53.78 1f96 s LEU 84 Cb -0.12 -0.39 0.07 0.00 0.50 0.00 0.00 46.19 46.25 1f96 s LEU 84 CO 0.11 0.09 0.66 -0.22 -1.32 0.00 0.00 176.35 175.67 1f96 s LEU 85 N -0.17 -0.63 -0.30 -0.68 2.96 -0.56 -1.86 118.68 117.46 1f96 s LEU 85 Ca 0.03 1.36 -0.16 0.00 -0.22 0.00 0.00 54.13 55.14 1f96 s LEU 85 Cb -0.03 2.26 0.18 0.00 0.50 0.00 0.00 46.19 49.10 1f96 s LEU 85 CO -0.00 -0.23 1.13 0.72 -1.32 0.00 0.00 176.35 176.65 1f96 s PHE 86 N 0.76 -0.32 0.50 5.38 -0.71 -0.38 -0.18 117.98 123.03 1f96 s PHE 86 Ca -0.03 0.62 0.04 0.00 -1.04 0.00 0.00 56.93 56.51 1f96 s PHE 86 Cb -0.05 0.19 0.03 0.00 -1.21 0.00 0.00 43.02 41.98 1f96 s PHE 86 CO -0.05 -0.16 0.70 -1.59 -1.34 0.00 0.00 175.22 172.78 1f96 s LYS 87 N 1.40 2.63 -0.12 1.99 -2.85 -0.72 -0.16 119.74 121.91 1f96 s LYS 87 Ca -0.07 -0.99 -0.08 0.00 -1.00 0.00 0.00 55.97 53.83 1f96 s LYS 87 Cb -0.03 -2.60 0.04 0.00 -2.06 0.00 0.00 37.83 33.19 1f96 s LYS 87 CO -0.13 -0.56 0.30 -1.12 0.10 0.00 0.00 175.35 173.94 1f96 s SER 88 N -4.41 -0.34 0.00 0.03 0.01 0.22 -4.03 113.70 105.18 1f96 s SER 88 Ca 0.57 0.64 0.01 0.00 1.31 0.00 0.00 55.95 58.48 1f96 s SER 88 Cb -0.10 0.56 0.04 0.00 0.21 0.00 0.00 66.02 66.74 1f96 s SER 88 CO 0.36 -0.15 0.54 0.61 0.41 0.00 0.00 173.24 175.01