#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 -3.74 -0.05 0.49 0.00 1.47 -1.26 -5.15 116.67 108.43 1f96 s ASP 3 Ca 0.35 0.09 0.00 0.00 1.18 0.00 0.00 52.55 54.17 1f96 s ASP 3 Cb -0.16 0.28 0.00 0.00 -0.34 0.00 0.00 42.92 42.70 1f96 s ASP 3 CO 0.73 -0.01 0.00 -1.14 0.68 0.00 0.00 175.17 175.43 1f96 n ARG 4 N 1.88 -4.02 0.00 2.11 3.00 -1.26 -5.04 116.66 113.32 1f96 n ARG 4 Ca -0.12 3.03 0.00 0.00 -0.00 0.00 0.00 57.85 60.76 1f96 n ARG 4 Cb 0.57 -3.50 0.00 0.00 0.00 0.00 0.00 32.46 29.53 1f96 n ARG 4 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 1f96 n LYS 5 N -1.32 0.00 -1.60 -0.14 3.00 -1.26 -5.00 118.16 111.84 1f96 n LYS 5 Ca 0.00 0.00 -0.51 0.00 -0.00 0.00 0.00 58.31 57.80 1f96 n LYS 5 Cb 0.11 0.00 -0.06 0.00 0.00 0.00 0.00 35.03 35.09 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 -0.54 -0.61 -2.66 3.14 0.00 -1.26 -4.95 120.51 113.64 1f96 n ALA 6 Ca 0.00 0.50 -0.37 0.00 0.00 0.00 0.00 53.44 53.57 1f96 n ALA 6 Cb 0.00 -2.11 -0.06 0.00 0.00 0.00 0.00 19.45 17.27 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 0.51 5.22 0.18 0.00 -7.23 -0.15 -4.89 120.40 114.03 1f96 s VAL 7 Ca 0.83 0.60 -0.22 0.00 -1.81 0.00 0.00 61.98 61.38 1f96 s VAL 7 Cb -0.91 -3.60 -0.08 0.00 0.56 0.00 0.00 36.38 32.35 1f96 s VAL 7 CO 0.46 0.56 0.72 -0.51 -0.31 0.00 0.00 175.10 176.02 1f96 s ILE 8 N -0.83 4.52 0.02 -0.62 1.10 -1.26 -0.77 121.20 123.36 1f96 s ILE 8 Ca 0.20 1.44 0.00 0.00 -0.51 0.00 0.00 60.65 61.78 1f96 s ILE 8 Cb -0.15 -3.98 0.00 0.00 0.15 0.00 0.00 42.46 38.49 1f96 s ILE 8 CO 0.09 0.39 0.00 0.29 -2.11 0.00 0.00 174.94 173.60 1f96 n LYS 9 N 1.23 0.00 -0.07 3.50 4.76 -0.07 -4.94 118.16 122.57 1f96 n LYS 9 Ca -0.05 0.00 -0.05 0.00 -2.87 0.00 0.00 58.31 55.34 1f96 n LYS 9 Cb 0.50 -0.49 -0.02 0.00 -1.84 0.00 0.00 35.03 33.18 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 -3.10 1.72 -1.89 4.39 4.13 -1.12 -4.99 115.26 114.40 1f96 n ASN 10 Ca 0.00 0.54 0.00 0.00 1.68 0.00 0.00 54.58 56.80 1f96 n ASN 10 Cb 0.38 -0.82 0.00 0.00 -1.54 0.00 0.00 39.78 37.80 1f96 n ASN 10 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1f96 n ALA 11 N -3.73 -2.01 -2.66 5.41 0.00 -1.26 -4.89 120.51 111.37 1f96 n ALA 11 Ca -0.08 0.49 -0.03 0.00 0.00 0.00 0.00 53.44 53.82 1f96 n ALA 11 Cb 0.30 -1.48 0.07 0.00 0.00 0.00 0.00 19.45 18.34 1f96 n ALA 11 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1f96 n ASP 12 N 0.33 -1.15 -2.78 0.00 2.03 -0.30 -4.87 116.55 109.81 1f96 n ASP 12 Ca 0.00 -1.72 -0.01 0.00 0.52 0.00 0.00 54.79 53.58 1f96 n ASP 12 Cb 0.00 1.08 0.01 0.00 -0.72 0.00 0.00 41.12 41.49 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 0.15 0.34 -1.75 -0.67 0.00 -1.25 -0.87 117.12 113.08 1f96 n MET 13 Ca -0.14 -0.88 -0.42 0.00 0.00 0.00 0.00 57.70 56.27 1f96 n MET 13 Cb 0.72 1.25 -0.00 0.00 0.00 0.00 0.00 33.22 35.18 1f96 n MET 13 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 175.97 176.40 1f96 n SER 14 N -0.99 3.42 -0.19 3.17 7.64 -1.26 -4.78 113.62 120.62 1f96 n SER 14 Ca 0.00 1.22 0.00 0.00 1.01 0.00 0.00 58.87 61.10 1f96 n SER 14 Cb 0.42 -1.57 0.10 0.00 -1.01 0.00 0.00 64.21 62.15 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 2.80 0.31 -0.29 1.43 4.39 -2.01 0.16 114.58 121.37 1f96 h GLU 15 Ca -0.49 -0.02 -0.14 0.00 0.34 0.00 0.00 59.36 59.05 1f96 h GLU 15 Cb 1.26 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.83 1f96 h GLU 15 CO 0.63 0.20 -0.39 1.05 -1.16 0.00 0.00 179.01 179.34 1f96 h GLU 16 N 0.32 0.69 -0.37 2.33 4.11 -1.99 -2.29 114.58 117.37 1f96 h GLU 16 Ca 0.30 -0.35 -0.10 0.00 0.07 0.00 0.00 59.36 59.28 1f96 h GLU 16 Cb 0.42 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.67 1f96 h GLU 16 CO -0.35 0.96 -0.18 1.98 0.07 0.00 0.00 179.01 181.49 1f96 h MET 17 N 0.57 0.77 -0.55 1.06 4.05 -1.68 -1.84 114.93 117.31 1f96 h MET 17 Ca 0.05 -0.34 -0.07 0.00 -0.28 0.00 0.00 59.70 59.07 1f96 h MET 17 Cb 0.92 -0.02 -0.02 0.00 -0.80 0.00 0.00 31.60 31.68 1f96 h MET 17 CO 0.08 0.95 0.09 -0.56 0.23 0.00 0.00 176.91 177.70 1f96 h GLN 18 N 0.56 0.91 -0.65 0.39 3.07 -0.69 -1.82 115.11 116.88 1f96 h GLN 18 Ca 0.08 -0.25 -0.04 0.00 0.09 0.00 0.00 58.65 58.54 1f96 h GLN 18 Cb 0.72 -0.11 -0.03 0.00 0.08 0.00 0.00 27.48 28.15 1f96 h GLN 18 CO 0.05 0.88 0.25 -0.56 0.09 0.00 0.00 178.83 179.54 1f96 h GLN 19 N 0.80 0.97 -0.63 0.06 3.07 -1.37 -1.52 115.11 116.48 1f96 h GLN 19 Ca 0.17 -0.17 -0.01 0.00 0.09 0.00 0.00 58.65 58.73 1f96 h GLN 19 Cb 0.41 -0.16 -0.03 0.00 0.08 0.00 0.00 27.48 27.78 1f96 h GLN 19 CO 0.01 0.80 0.35 0.22 0.09 0.00 0.00 178.83 180.31 1f96 h ASP 20 N 0.95 0.77 -0.50 0.06 3.58 -0.95 0.84 116.42 121.17 1f96 h ASP 20 Ca 0.22 -0.05 -0.04 0.00 0.42 0.00 0.00 57.03 57.58 1f96 h ASP 20 Cb 0.21 -0.19 -0.02 0.00 1.72 0.00 0.00 39.33 41.04 1f96 h ASP 20 CO -0.02 0.61 0.17 -1.28 -2.88 0.00 0.00 179.24 175.85 1f96 h SER 21 N 0.88 0.72 -0.27 2.28 0.87 -0.45 0.59 113.55 118.16 1f96 h SER 21 Ca 0.23 -0.19 -0.02 0.00 -1.23 0.00 0.00 61.79 60.57 1f96 h SER 21 Cb 0.01 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 61.77 1f96 h SER 21 CO -0.04 0.72 0.10 0.58 -0.53 0.00 0.00 176.83 177.67 1f96 h VAL 22 N 0.68 1.18 -0.30 2.23 2.07 -0.71 0.65 116.25 122.06 1f96 h VAL 22 Ca 0.16 -0.56 -0.03 0.00 0.82 0.00 0.00 66.70 67.09 1f96 h VAL 22 Cb 0.25 1.04 -0.01 0.00 -1.52 0.00 0.00 31.29 31.05 1f96 h VAL 22 CO -0.01 0.19 0.07 -0.33 0.02 0.00 0.00 177.57 177.51 1f96 h GLU 23 N 0.29 0.48 -0.50 1.57 5.08 -0.66 -1.85 114.58 118.99 1f96 h GLU 23 Ca 0.09 -0.12 -0.00 0.00 -1.00 0.00 0.00 59.36 58.33 1f96 h GLU 23 Cb 0.20 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.36 1f96 h GLU 23 CO -0.01 0.56 0.30 0.00 -1.00 0.00 0.00 179.01 178.87 1f96 h ALA 25 N 1.66 0.84 -0.18 0.00 0.00 -0.56 -2.43 119.26 118.59 1f96 h ALA 25 Ca 0.18 -0.42 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 1f96 h ALA 25 Cb -0.04 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 1f96 h ALA 25 CO -0.03 0.64 0.11 1.15 0.00 0.00 0.00 179.25 181.11 1f96 h THR 26 N 0.56 1.08 -0.29 0.00 2.02 -0.45 -1.80 112.91 114.03 1f96 h THR 26 Ca 0.06 -0.19 0.01 0.00 0.77 0.00 0.00 66.41 67.06 1f96 h THR 26 Cb 0.85 0.89 -0.02 0.00 -1.74 0.00 0.00 68.15 68.12 1f96 h THR 26 CO 0.07 0.07 0.16 1.56 0.37 0.00 0.00 175.52 177.76 1f96 h GLN 27 N 0.21 0.33 -0.85 6.66 7.50 -1.33 -1.76 115.11 125.86 1f96 h GLN 27 Ca 0.06 -0.02 0.14 0.00 0.50 0.00 0.00 58.65 59.33 1f96 h GLN 27 Cb 0.03 -0.07 -0.06 0.00 0.05 0.00 0.00 27.48 27.42 1f96 h GLN 27 CO -0.01 0.22 0.56 0.00 -1.50 0.00 0.00 178.83 178.09 1f96 h ALA 28 N 1.13 1.88 -0.18 3.87 0.00 -1.19 -1.12 119.26 123.66 1f96 h ALA 28 Ca 0.12 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 1f96 h ALA 28 Cb 0.01 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1f96 h ALA 28 CO -0.06 -0.10 0.06 -0.07 0.00 0.00 0.00 179.25 179.08 1f96 h LEU 29 N 0.64 0.25 -2.34 0.00 3.38 -0.46 0.86 115.31 117.64 1f96 h LEU 29 Ca 0.42 -0.18 0.01 0.00 0.09 0.00 0.00 57.88 58.22 1f96 h LEU 29 Cb 0.71 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.40 1f96 h LEU 29 CO -0.18 0.36 0.04 -0.33 0.09 0.00 0.00 178.44 178.42 1f96 h GLU 30 N 0.12 0.00 0.00 1.13 5.08 -0.74 -1.12 114.58 119.06 1f96 h GLU 30 Ca 0.06 0.00 -0.21 0.00 -1.00 0.00 0.00 59.36 58.21 1f96 h GLU 30 Cb 0.20 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.41 1f96 h GLU 30 CO -0.00 0.00 -1.21 1.63 -1.00 0.00 0.00 179.01 178.42 1f96 n LYS 31 N -3.97 0.55 -3.57 2.33 4.76 -0.84 -4.81 118.16 112.61 1f96 n LYS 31 Ca -0.02 0.56 -0.29 0.00 -2.87 0.00 0.00 58.31 55.69 1f96 n LYS 31 Cb 0.13 -1.73 -0.14 0.00 -1.84 0.00 0.00 35.03 31.45 1f96 n LYS 31 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1f96 s TYR 32 N -2.35 0.94 -0.60 2.13 1.51 0.29 -4.98 117.35 114.29 1f96 s TYR 32 Ca -0.27 -1.53 0.00 0.00 -1.01 0.00 0.00 57.07 54.25 1f96 s TYR 32 Cb 0.06 -1.18 0.00 0.00 -0.11 0.00 0.00 41.96 40.73 1f96 s TYR 32 CO 0.54 -0.83 0.36 0.09 -1.11 0.00 0.00 175.55 174.60 1f96 n ASN 33 N 4.47 0.93 -4.82 2.29 4.13 -0.44 -4.17 115.26 117.64 1f96 n ASN 33 Ca 0.04 -1.03 -0.37 0.00 1.68 0.00 0.00 54.58 54.90 1f96 n ASN 33 Cb 0.39 -0.26 -0.07 0.00 -1.54 0.00 0.00 39.78 38.31 1f96 n ASN 33 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 1f96 s ILE 34 N -0.41 5.40 0.21 2.41 1.09 -1.26 -5.00 121.20 123.64 1f96 s ILE 34 Ca 0.00 0.32 -0.12 0.00 -1.10 0.00 0.00 60.65 59.75 1f96 s ILE 34 Cb 0.00 -3.49 0.21 0.00 -1.06 0.00 0.00 42.46 38.13 1f96 s ILE 34 CO 0.00 0.54 1.64 -0.33 -0.10 0.00 0.00 174.94 176.69 1f96 h GLU 35 N 5.59 0.04 0.73 2.79 5.08 -1.86 -1.81 114.58 125.14 1f96 h GLU 35 Ca -0.49 -0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 57.83 1f96 h GLU 35 Cb 1.20 -0.01 0.01 0.00 0.50 0.00 0.00 28.75 30.45 1f96 h GLU 35 CO 0.65 0.03 -0.35 -0.22 -1.00 0.00 0.00 179.01 178.12 1f96 h LYS 36 N 0.05 -0.95 -0.86 2.33 3.64 -1.94 -3.15 116.57 115.68 1f96 h LYS 36 Ca 0.31 0.06 0.15 0.00 -1.27 0.00 0.00 60.65 59.90 1f96 h LYS 36 Cb 0.49 0.22 -0.10 0.00 -0.41 0.00 0.00 32.23 32.43 1f96 h LYS 36 CO -0.59 -0.62 0.45 -0.44 -2.27 0.00 0.00 179.45 175.98 1f96 h ASP 37 N -1.01 0.55 -0.84 4.20 3.32 -1.78 -1.24 116.42 119.62 1f96 h ASP 37 Ca -0.10 0.09 0.20 0.00 0.02 0.00 0.00 57.03 57.24 1f96 h ASP 37 Cb 0.76 0.01 -0.12 0.00 0.22 0.00 0.00 39.33 40.19 1f96 h ASP 37 CO 0.16 0.22 0.30 0.40 -1.72 0.00 0.00 179.24 178.61 1f96 h ILE 38 N 0.63 0.46 -0.03 0.35 2.04 -1.30 0.84 117.51 120.51 1f96 h ILE 38 Ca 0.47 -0.11 -0.03 0.00 1.00 0.00 0.00 64.86 66.19 1f96 h ILE 38 Cb 0.68 0.10 -0.01 0.00 -0.74 0.00 0.00 36.82 36.85 1f96 h ILE 38 CO -0.37 0.06 -0.14 0.00 0.00 0.00 0.00 178.15 177.70 1f96 h ALA 39 N 1.69 1.72 -0.28 1.87 0.00 -1.28 -2.44 119.26 120.55 1f96 h ALA 39 Ca 0.51 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 55.24 1f96 h ALA 39 Cb 0.95 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 1f96 h ALA 39 CO -0.54 0.21 0.04 0.00 0.00 0.00 0.00 179.25 178.96 1f96 h ALA 40 N 1.82 0.37 0.65 0.00 0.00 0.76 -1.14 119.26 121.72 1f96 h ALA 40 Ca 0.01 -0.19 -0.03 0.00 0.00 0.00 0.00 54.91 54.69 1f96 h ALA 40 Cb 0.28 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 17.97 1f96 h ALA 40 CO 0.02 0.06 -0.31 0.45 0.00 0.00 0.00 179.25 179.47 1f96 h HIS 41 N 0.28 -0.81 -0.80 0.00 -0.00 -1.06 -2.34 115.15 110.41 1f96 h HIS 41 Ca 0.08 -0.02 0.09 0.00 -0.00 0.00 0.00 60.37 60.53 1f96 h HIS 41 Cb 0.34 0.27 -0.07 0.00 -0.00 0.00 0.00 27.41 27.95 1f96 h HIS 41 CO 0.02 -0.50 0.45 0.82 -0.00 0.00 0.00 177.93 178.71 1f96 h ILE 42 N -1.02 0.90 0.22 2.45 2.04 -1.54 0.06 117.51 120.61 1f96 h ILE 42 Ca -0.09 -0.26 -0.01 0.00 1.00 0.00 0.00 64.86 65.50 1f96 h ILE 42 Cb 0.67 0.08 0.00 0.00 -0.74 0.00 0.00 36.82 36.84 1f96 h ILE 42 CO 0.15 0.14 -0.10 0.50 0.00 0.00 0.00 178.15 178.83 1f96 h LYS 43 N 0.75 -0.28 -0.21 2.37 3.11 -1.25 -2.48 116.57 118.58 1f96 h LYS 43 Ca 0.39 0.02 -0.07 0.00 -2.81 0.00 0.00 60.65 58.18 1f96 h LYS 43 Cb 0.36 0.06 -0.00 0.00 -1.00 0.00 0.00 32.23 31.65 1f96 h LYS 43 CO -0.25 -0.11 -0.13 1.57 -2.81 0.00 0.00 179.45 177.72 1f96 h LYS 44 N -0.39 0.45 -0.38 1.90 2.10 -1.21 -2.39 116.57 116.66 1f96 h LYS 44 Ca -0.03 -0.21 0.07 0.00 -2.00 0.00 0.00 60.65 58.48 1f96 h LYS 44 Cb 0.30 -0.01 -0.06 0.00 -0.90 0.00 0.00 32.23 31.56 1f96 h LYS 44 CO 0.05 0.76 -0.00 0.93 -2.00 0.00 0.00 179.45 179.18 1f96 h GLU 45 N 0.15 0.10 -0.35 0.07 5.08 -1.02 -0.94 114.58 117.66 1f96 h GLU 45 Ca 0.04 -0.01 -0.05 0.00 -1.00 0.00 0.00 59.36 58.34 1f96 h GLU 45 Cb 0.64 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.85 1f96 h GLU 45 CO 0.04 0.06 0.01 0.74 -1.00 0.00 0.00 179.01 178.86 1f96 h PHE 46 N 0.10 0.66 -0.64 4.33 0.04 -1.48 -0.91 116.94 119.04 1f96 h PHE 46 Ca 0.18 -0.11 0.11 0.00 2.80 0.00 0.00 57.97 60.95 1f96 h PHE 46 Cb 0.26 -0.17 -0.04 0.00 2.20 0.00 0.00 35.95 38.20 1f96 h PHE 46 CO -0.26 0.70 0.43 -0.44 -0.60 0.00 0.00 178.31 178.15 1f96 h ASP 47 N 0.42 0.39 0.09 2.17 5.19 -0.98 0.19 116.42 123.90 1f96 h ASP 47 Ca 0.10 0.01 -0.22 0.00 -0.62 0.00 0.00 57.03 56.30 1f96 h ASP 47 Cb 0.43 -0.07 0.02 0.00 0.18 0.00 0.00 39.33 39.89 1f96 h ASP 47 CO 0.02 0.23 -0.90 0.50 -3.12 0.00 0.00 179.24 175.97 1f96 h LYS 48 N 0.43 0.46 0.00 3.56 3.11 -0.88 -2.46 116.57 120.80 1f96 h LYS 48 Ca 0.30 -0.61 -0.00 0.00 -2.81 0.00 0.00 60.65 57.53 1f96 h LYS 48 Cb 0.59 0.20 0.00 0.00 -1.00 0.00 0.00 32.23 32.02 1f96 h LYS 48 CO -0.09 1.25 -0.00 0.87 -2.81 0.00 0.00 179.45 178.67 1f96 h LYS 49 N -0.05 -0.00 0.00 1.90 1.79 -0.40 -3.38 116.57 116.43 1f96 h LYS 49 Ca -0.14 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.33 1f96 h LYS 49 Cb 1.63 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.28 1f96 h LYS 49 CO 0.17 -0.00 -0.06 0.66 -1.08 0.00 0.00 179.45 179.15 1f96 n TYR 50 N -2.01 0.91 0.00 -1.35 4.02 0.61 -5.04 117.16 114.30 1f96 n TYR 50 Ca -0.00 0.26 0.00 0.00 -0.01 0.00 0.00 57.90 58.15 1f96 n TYR 50 Cb 0.00 -0.92 0.00 0.00 -0.02 0.00 0.00 39.34 38.40 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 -2.25 -0.22 -4.39 7.72 4.13 -0.82 -4.99 115.26 114.44 1f96 n ASN 51 Ca 0.05 0.00 -0.31 0.00 1.68 0.00 0.00 54.58 56.01 1f96 n ASN 51 Cb 0.43 0.50 0.21 0.00 -1.54 0.00 0.00 39.78 39.37 1f96 n ASN 51 CO 0.00 0.00 0.00 -2.65 0.28 0.00 0.00 177.26 174.89 1f96 n PRO 52 N 0.38 -1.81 -4.72 3.52 -0.02 -1.14 -4.56 135.00 126.65 1f96 n PRO 52 Ca 0.00 -0.50 -0.33 0.00 -2.02 0.00 0.00 63.50 60.65 1f96 n PRO 52 Cb 0.00 -1.95 -0.14 0.00 -0.02 0.00 0.00 33.50 31.40 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 -2.34 3.21 -0.09 3.45 -1.32 -0.37 -4.80 115.64 113.37 1f96 s THR 53 Ca 0.62 -0.61 0.01 0.00 -1.21 0.00 0.00 61.69 60.50 1f96 s THR 53 Cb -0.19 -2.35 -0.02 0.00 -1.51 0.00 0.00 72.50 68.42 1f96 s THR 53 CO 0.65 0.53 -0.10 0.26 -2.21 0.00 0.00 174.62 173.75 1f96 s TRP 54 N 0.25 2.85 0.11 9.09 0.52 -1.26 0.12 118.94 130.61 1f96 s TRP 54 Ca -0.08 -0.25 0.07 0.00 0.02 0.00 0.00 56.10 55.85 1f96 s TRP 54 Cb -0.15 -1.76 -0.04 0.00 -1.15 0.00 0.00 33.47 30.37 1f96 s TRP 54 CO 0.05 0.09 -0.07 -1.01 0.02 0.00 0.00 176.95 176.03 1f96 s HIS 55 N -0.31 2.79 -0.01 -1.98 3.76 -0.06 -4.89 115.29 114.60 1f96 s HIS 55 Ca 0.03 -0.13 -0.16 0.00 -0.15 0.00 0.00 55.06 54.65 1f96 s HIS 55 Cb -0.13 -1.45 0.03 0.00 1.11 0.00 0.00 32.58 32.14 1f96 s HIS 55 CO 0.03 0.44 0.35 0.00 -0.85 0.00 0.00 174.74 174.71 1f96 s ILE 57 N -1.55 -0.01 -0.02 0.00 1.01 -0.69 -4.93 121.20 115.01 1f96 s ILE 57 Ca -0.12 0.04 0.01 0.00 0.00 0.00 0.00 60.65 60.58 1f96 s ILE 57 Cb -0.04 -0.60 0.01 0.00 0.01 0.00 0.00 42.46 41.84 1f96 s ILE 57 CO 0.03 0.01 -0.04 -0.69 0.00 0.00 0.00 174.94 174.26 1f96 s VAL 58 N 0.69 0.37 0.00 2.92 1.01 -1.26 0.19 120.40 124.31 1f96 s VAL 58 Ca -0.04 -0.14 0.00 0.00 0.00 0.00 0.00 61.98 61.81 1f96 s VAL 58 Cb -0.05 -0.35 0.00 0.00 0.00 0.00 0.00 36.38 35.98 1f96 s VAL 58 CO -0.05 0.13 0.00 0.61 0.00 0.00 0.00 175.10 175.80 1f96 n GLY 59 N 3.36 -0.65 2.05 4.51 0.00 -0.24 -4.58 105.19 109.64 1f96 n GLY 59 Ca -0.18 0.29 -0.01 0.00 0.00 0.00 0.00 46.02 46.11 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 0.01 0.00 1.61 1.85 -1.26 0.65 116.66 119.52 1f96 n ARG 60 Ca 0.00 -0.25 0.00 0.00 -1.00 0.00 0.00 57.85 56.60 1f96 n ARG 60 Cb 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.41 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 -0.24 0.00 -3.64 2.89 4.05 -1.26 -5.04 115.26 112.02 1f96 n ASN 61 Ca -0.15 0.00 -0.04 0.00 0.45 0.00 0.00 54.58 54.84 1f96 n ASN 61 Cb 0.55 0.00 -0.07 0.00 1.23 0.00 0.00 39.78 41.50 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 -0.71 -0.14 1.20 -0.71 -1.26 -5.15 117.98 111.21 1f96 s PHE 62 Ca 0.00 1.43 -0.08 0.00 -1.04 0.00 0.00 56.93 57.23 1f96 s PHE 62 Cb 0.00 0.42 -0.04 0.00 -1.21 0.00 0.00 43.02 42.19 1f96 s PHE 62 CO 0.00 -0.35 0.15 0.20 -1.34 0.00 0.00 175.22 173.88 1f96 s GLY 63 N 1.37 2.14 0.08 1.99 0.00 -1.26 -5.09 107.32 106.55 1f96 s GLY 63 Ca -0.09 -0.64 -0.26 0.00 0.00 0.00 0.00 44.72 43.73 1f96 s GLY 63 CO -0.16 -0.20 0.80 -0.56 0.00 0.00 0.00 173.10 172.98 1f96 s SER 64 N -0.60 -0.40 0.10 1.64 0.01 -1.26 -5.17 113.70 108.02 1f96 s SER 64 Ca 0.13 -0.08 0.09 0.00 1.31 0.00 0.00 55.95 57.41 1f96 s SER 64 Cb -0.12 0.48 -0.03 0.00 0.21 0.00 0.00 66.02 66.56 1f96 s SER 64 CO 0.03 -0.80 -0.23 -0.31 0.41 0.00 0.00 173.24 172.34 1f96 s TYR 65 N -3.37 1.99 0.17 2.43 1.51 -1.26 -5.15 117.35 113.66 1f96 s TYR 65 Ca 0.05 -0.40 -0.19 0.00 -1.01 0.00 0.00 57.07 55.51 1f96 s TYR 65 Cb -0.01 -1.11 0.04 0.00 -0.11 0.00 0.00 41.96 40.77 1f96 s TYR 65 CO -0.08 0.22 0.54 0.08 -1.11 0.00 0.00 175.55 175.19 1f96 s VAL 66 N -1.04 0.02 -0.01 0.71 1.01 -1.26 -5.17 120.40 114.66 1f96 s VAL 66 Ca 0.09 -0.45 0.06 0.00 0.00 0.00 0.00 61.98 61.68 1f96 s VAL 66 Cb -0.10 -1.29 -0.02 0.00 0.00 0.00 0.00 36.38 34.97 1f96 s VAL 66 CO 0.04 -0.11 -0.19 -0.89 0.00 0.00 0.00 175.10 173.95 1f96 s THR 67 N -3.81 1.50 -0.09 3.92 2.01 -1.26 -5.14 115.64 112.77 1f96 s THR 67 Ca 0.05 -0.83 -0.28 0.00 0.31 0.00 0.00 61.69 60.93 1f96 s THR 67 Cb -0.01 -1.25 0.07 0.00 0.01 0.00 0.00 72.50 71.32 1f96 s THR 67 CO -0.08 0.41 0.66 -1.38 -0.69 0.00 0.00 174.62 173.53 1f96 s HIS 68 N -0.47 -0.65 0.50 4.92 -3.43 -1.26 -4.90 115.29 110.00 1f96 s HIS 68 Ca 0.07 1.23 -0.22 0.00 -0.80 0.00 0.00 55.06 55.35 1f96 s HIS 68 Cb -0.07 0.36 -0.07 0.00 -1.43 0.00 0.00 32.58 31.37 1f96 s HIS 68 CO -0.01 -0.54 1.17 -1.83 -2.00 0.00 0.00 174.74 171.54 1f96 s GLU 69 N -0.85 3.55 0.45 -0.38 -1.05 -1.26 -4.95 118.70 114.22 1f96 s GLU 69 Ca -0.09 1.77 -0.23 0.00 -0.15 0.00 0.00 54.97 56.27 1f96 s GLU 69 Cb -0.01 -2.26 -0.09 0.00 -0.44 0.00 0.00 34.13 31.33 1f96 s GLU 69 CO 0.08 -0.72 1.06 0.25 0.95 0.00 0.00 175.26 176.87 1f96 n THR 70 N -0.81 2.70 -2.63 1.83 -2.24 -1.26 -2.26 114.28 109.60 1f96 n THR 70 Ca 0.09 -0.50 -0.14 0.00 -2.27 0.00 0.00 64.05 61.23 1f96 n THR 70 Cb 0.49 -1.24 0.02 0.00 -2.10 0.00 0.00 70.33 67.49 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 -0.09 -2.63 -2.73 -0.78 4.76 -1.16 -4.92 118.16 110.61 1f96 n LYS 71 Ca 0.10 0.57 -0.08 0.00 -2.87 0.00 0.00 58.31 56.02 1f96 n LYS 71 Cb 0.41 -4.73 0.09 0.00 -1.84 0.00 0.00 35.03 28.96 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 -4.02 -1.72 -3.60 2.13 8.25 -0.05 -4.58 115.22 111.62 1f96 n HIS 72 Ca -0.09 -2.25 -0.11 0.00 -0.26 0.00 0.00 57.72 55.01 1f96 n HIS 72 Cb 0.58 1.12 -0.06 0.00 1.12 0.00 0.00 29.99 32.75 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 -0.57 -0.49 -0.28 4.41 5.36 -0.91 -2.70 117.98 122.80 1f96 s PHE 73 Ca 0.24 1.05 -0.25 0.00 -0.96 0.00 0.00 56.93 57.01 1f96 s PHE 73 Cb 0.39 0.39 0.12 0.00 -0.34 0.00 0.00 43.02 43.57 1f96 s PHE 73 CO -0.06 -0.33 1.00 -1.50 -1.46 0.00 0.00 175.22 172.87 1f96 s ILE 74 N -0.39 0.00 -0.02 3.12 2.07 -0.95 -1.15 121.20 123.88 1f96 s ILE 74 Ca -0.01 0.00 0.03 0.00 -1.41 0.00 0.00 60.65 59.26 1f96 s ILE 74 Cb -0.03 -1.00 -0.00 0.00 0.13 0.00 0.00 42.46 41.56 1f96 s ILE 74 CO -0.01 0.00 -0.10 -0.47 -1.91 0.00 0.00 174.94 172.46 1f96 s TYR 75 N 0.25 0.92 -0.26 3.50 5.04 -1.26 -0.32 117.35 125.22 1f96 s TYR 75 Ca 0.03 -0.20 -0.26 0.00 -2.44 0.00 0.00 57.07 54.20 1f96 s TYR 75 Cb -0.05 -0.62 0.12 0.00 0.35 0.00 0.00 41.96 41.76 1f96 s TYR 75 CO -0.05 -0.05 1.01 -0.59 -1.34 0.00 0.00 175.55 174.52 1f96 s PHE 76 N -0.04 -0.47 0.43 4.97 -0.71 -0.66 -0.89 117.98 120.60 1f96 s PHE 76 Ca 0.01 1.11 -0.18 0.00 -1.04 0.00 0.00 56.93 56.83 1f96 s PHE 76 Cb -0.06 0.37 -0.10 0.00 -1.21 0.00 0.00 43.02 42.03 1f96 s PHE 76 CO -0.00 -0.26 0.91 0.71 -1.34 0.00 0.00 175.22 175.24 1f96 s TYR 77 N 0.03 3.36 -0.28 3.49 2.02 0.05 -1.21 117.35 124.81 1f96 s TYR 77 Ca 0.02 1.47 -0.20 0.00 -0.37 0.00 0.00 57.07 57.99 1f96 s TYR 77 Cb -0.04 -2.76 0.10 0.00 -0.40 0.00 0.00 41.96 38.86 1f96 s TYR 77 CO -0.05 -0.13 0.81 -1.17 -1.57 0.00 0.00 175.55 173.44 1f96 s LEU 78 N -3.39 -0.73 0.00 -1.29 2.96 -0.75 -0.98 118.68 114.50 1f96 s LEU 78 Ca 0.59 1.26 0.00 0.00 -0.22 0.00 0.00 54.13 55.77 1f96 s LEU 78 Cb -0.09 2.22 0.00 0.00 0.50 0.00 0.00 46.19 48.81 1f96 s LEU 78 CO 0.19 -0.21 0.00 0.61 -1.32 0.00 0.00 176.35 175.62 1f96 n GLY 79 N 3.34 0.53 1.00 7.98 0.00 -1.26 -1.80 105.19 114.97 1f96 n GLY 79 Ca -0.17 -0.01 -0.01 0.00 0.00 0.00 0.00 46.02 45.84 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 0.06 -3.63 1.61 7.27 -1.26 -5.14 117.38 116.28 1f96 n GLN 80 Ca 0.00 -0.12 -0.12 0.00 0.07 0.00 0.00 57.00 56.83 1f96 n GLN 80 Cb 0.00 0.31 -0.07 0.00 2.41 0.00 0.00 30.24 32.89 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 0.01 0.00 -0.12 1.69 -7.23 -0.75 -4.95 120.40 109.04 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 35.94 1f96 s VAL 81 CO -0.01 0.00 0.90 0.00 -0.31 0.00 0.00 175.10 175.69 1f96 s ALA 82 N 0.31 3.43 -0.14 1.32 0.00 0.21 -1.81 121.76 125.08 1f96 s ALA 82 Ca 0.01 0.22 -0.05 0.00 0.00 0.00 0.00 51.96 52.14 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 -0.02 -0.56 0.03 0.42 0.00 0.00 0.00 175.76 175.63 1f96 s ILE 83 N 1.91 4.55 -0.16 0.00 1.09 -0.35 -1.08 121.20 127.15 1f96 s ILE 83 Ca 0.43 -0.14 0.02 0.00 -1.10 0.00 0.00 60.65 59.86 1f96 s ILE 83 Cb -0.18 -2.99 0.02 0.00 -1.06 0.00 0.00 42.46 38.25 1f96 s ILE 83 CO 0.16 0.53 -0.21 -0.22 -0.10 0.00 0.00 174.94 175.10 1f96 s LEU 84 N -0.16 2.13 -0.05 2.97 2.96 0.13 -1.66 118.68 125.00 1f96 s LEU 84 Ca 0.06 -0.63 0.01 0.00 -0.22 0.00 0.00 54.13 53.35 1f96 s LEU 84 Cb -0.12 -1.47 -0.03 0.00 0.50 0.00 0.00 46.19 45.07 1f96 s LEU 84 CO 0.02 0.04 -0.04 -0.22 -1.32 0.00 0.00 176.35 174.83 1f96 s LEU 85 N 1.08 3.34 0.09 -0.68 2.96 0.56 -1.70 118.68 124.33 1f96 s LEU 85 Ca -0.00 0.00 0.03 0.00 -0.22 0.00 0.00 54.13 53.94 1f96 s LEU 85 Cb -0.14 -1.81 -0.03 0.00 0.50 0.00 0.00 46.19 44.70 1f96 s LEU 85 CO -0.08 0.34 -0.09 -0.36 -1.32 0.00 0.00 176.35 174.83 1f96 s PHE 86 N -0.92 0.98 -0.20 5.38 0.08 0.34 -2.24 117.98 121.40 1f96 s PHE 86 Ca 0.15 -0.66 -0.07 0.00 0.12 0.00 0.00 56.93 56.47 1f96 s PHE 86 Cb -0.11 -0.54 0.09 0.00 -0.57 0.00 0.00 43.02 41.88 1f96 s PHE 86 CO 0.04 -0.03 0.43 0.21 -0.10 0.00 0.00 175.22 175.77 1f96 s LYS 87 N -2.68 0.35 -0.06 0.44 2.47 -1.10 -0.88 119.74 118.28 1f96 s LYS 87 Ca 0.03 1.03 0.05 0.00 -1.56 0.00 0.00 55.97 55.53 1f96 s LYS 87 Cb -0.03 0.32 -0.01 0.00 -1.46 0.00 0.00 37.83 36.65 1f96 s LYS 87 CO -0.00 -0.24 -0.23 -1.12 0.16 0.00 0.00 175.35 173.92 1f96 s SER 88 N 2.47 2.80 0.00 1.43 0.01 0.32 -4.05 113.70 116.68 1f96 s SER 88 Ca -0.03 -0.47 0.00 0.00 1.31 0.00 0.00 55.95 56.76 1f96 s SER 88 Cb -0.11 -0.85 0.00 0.00 0.21 0.00 0.00 66.02 65.27 1f96 s SER 88 CO -0.13 0.20 0.00 0.61 0.41 0.00 0.00 173.24 174.33