#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 1.14 -2.35 -1.93 0.00 5.68 -1.26 -4.82 116.55 113.01 1f96 n ASP 3 Ca -0.07 -1.03 -0.10 0.00 -0.50 0.00 0.00 54.79 53.09 1f96 n ASP 3 Cb 0.58 -3.06 -0.14 0.00 -1.14 0.00 0.00 41.12 37.35 1f96 n ASP 3 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 1f96 n ARG 4 N -4.37 1.82 0.08 0.11 3.00 -1.26 -4.43 116.66 111.61 1f96 n ARG 4 Ca -0.22 -0.83 -0.01 0.00 -0.01 0.00 0.00 57.85 56.78 1f96 n ARG 4 Cb 0.64 -1.84 0.26 0.00 0.00 0.00 0.00 32.46 31.53 1f96 n ARG 4 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.63 177.41 1f96 h LYS 5 N 2.73 0.30 -6.22 5.56 1.63 -1.95 -3.44 116.57 115.18 1f96 h LYS 5 Ca 0.16 -0.11 -0.70 0.00 -0.85 0.00 0.00 60.65 59.15 1f96 h LYS 5 Cb 1.42 -0.02 0.03 0.00 -0.60 0.00 0.00 32.23 33.06 1f96 h LYS 5 CO 0.20 0.57 0.70 0.00 -3.45 0.00 0.00 179.45 177.47 1f96 n ALA 6 N -2.48 -0.46 -2.34 5.00 0.00 -1.26 -4.93 120.51 114.04 1f96 n ALA 6 Ca -0.01 0.44 -0.39 0.00 0.00 0.00 0.00 53.44 53.49 1f96 n ALA 6 Cb 0.40 -2.17 -0.06 0.00 0.00 0.00 0.00 19.45 17.62 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 2.08 4.78 0.20 0.00 -7.23 0.17 -4.87 120.40 115.53 1f96 s VAL 7 Ca 0.91 1.27 -0.24 0.00 -1.81 0.00 0.00 61.98 62.11 1f96 s VAL 7 Cb -0.99 -3.93 -0.08 0.00 0.56 0.00 0.00 36.38 31.94 1f96 s VAL 7 CO 0.56 0.50 0.78 -0.51 -0.31 0.00 0.00 175.10 176.11 1f96 s ILE 8 N -0.73 4.41 -0.03 -0.62 1.10 -1.26 -0.82 121.20 123.25 1f96 s ILE 8 Ca 0.30 1.60 0.02 0.00 -0.51 0.00 0.00 60.65 62.06 1f96 s ILE 8 Cb -0.19 -4.05 -0.03 0.00 0.15 0.00 0.00 42.46 38.34 1f96 s ILE 8 CO 0.19 0.40 0.00 0.29 -2.11 0.00 0.00 174.94 173.71 1f96 n LYS 9 N 1.26 2.81 -2.84 3.50 4.76 0.07 -4.90 118.16 122.82 1f96 n LYS 9 Ca -0.04 0.00 -0.11 0.00 -2.87 0.00 0.00 58.31 55.29 1f96 n LYS 9 Cb 0.49 -1.07 0.06 0.00 -1.84 0.00 0.00 35.03 32.67 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 -2.21 -1.55 -4.70 4.39 3.02 -1.08 -5.00 115.26 108.13 1f96 n ASN 10 Ca -0.05 -3.51 -0.41 0.00 -0.03 0.00 0.00 54.58 50.58 1f96 n ASN 10 Cb 0.59 1.29 0.01 0.00 -0.61 0.00 0.00 39.78 41.05 1f96 n ASN 10 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1f96 n ALA 11 N 0.32 1.31 -2.66 5.41 0.00 -1.26 -3.85 120.51 119.77 1f96 n ALA 11 Ca 0.10 0.28 -0.04 0.00 0.00 0.00 0.00 53.44 53.78 1f96 n ALA 11 Cb 0.69 -2.27 0.02 0.00 0.00 0.00 0.00 19.45 17.90 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 0.29 -1.23 -3.64 0.00 2.03 -0.72 -4.96 116.55 108.32 1f96 n ASP 12 Ca 0.06 -1.78 -0.15 0.00 0.52 0.00 0.00 54.79 53.44 1f96 n ASP 12 Cb 0.39 1.05 -0.08 0.00 -0.72 0.00 0.00 41.12 41.77 1f96 n ASP 12 CO 0.00 0.00 0.00 -0.04 -1.92 0.00 0.00 177.20 175.24 1f96 s MET 13 N 0.05 0.80 0.48 -0.67 -1.94 -1.24 -1.91 119.30 114.86 1f96 s MET 13 Ca 0.09 0.43 -0.20 0.00 -1.71 0.00 0.00 55.69 54.29 1f96 s MET 13 Cb 0.14 0.38 -0.12 0.00 2.01 0.00 0.00 34.83 37.24 1f96 s MET 13 CO -0.06 -0.18 0.42 0.45 -0.01 0.00 0.00 175.02 175.64 1f96 n SER 14 N 1.88 -1.43 -0.34 3.03 2.88 -1.26 -4.38 113.62 113.99 1f96 n SER 14 Ca -0.17 0.81 0.28 0.00 -1.33 0.00 0.00 58.87 58.46 1f96 n SER 14 Cb 0.56 -1.08 0.54 0.00 -0.75 0.00 0.00 64.21 63.48 1f96 n SER 14 CO 0.00 0.00 0.00 -0.33 -1.23 0.00 0.00 175.04 173.48 1f96 h GLU 15 N 0.47 0.17 -0.23 -1.46 4.39 -2.01 0.27 114.58 116.19 1f96 h GLU 15 Ca -0.42 -0.01 -0.09 0.00 0.34 0.00 0.00 59.36 59.18 1f96 h GLU 15 Cb 1.41 -0.04 -0.00 0.00 -0.10 0.00 0.00 28.75 30.02 1f96 h GLU 15 CO 0.48 0.11 -0.20 1.05 -1.16 0.00 0.00 179.01 179.30 1f96 h GLU 16 N 0.18 0.54 -0.19 2.33 4.11 -1.99 -2.08 114.58 117.47 1f96 h GLU 16 Ca 0.79 -0.27 -0.01 0.00 0.07 0.00 0.00 59.36 59.94 1f96 h GLU 16 Cb 1.99 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 31.24 1f96 h GLU 16 CO -0.64 0.85 0.10 0.52 0.07 0.00 0.00 179.01 179.91 1f96 h MET 17 N 0.23 0.27 -0.65 1.06 2.86 -0.80 0.13 114.93 118.04 1f96 h MET 17 Ca 0.04 -0.04 -0.06 0.00 -2.06 0.00 0.00 59.70 57.59 1f96 h MET 17 Cb 0.74 -0.05 -0.03 0.00 0.06 0.00 0.00 31.60 32.32 1f96 h MET 17 CO 0.05 0.29 0.19 -0.56 1.06 0.00 0.00 176.91 177.93 1f96 h GLN 18 N 0.19 1.01 -0.27 1.72 3.07 -1.33 0.71 115.11 120.19 1f96 h GLN 18 Ca 0.07 -0.21 -0.17 0.00 0.09 0.00 0.00 58.65 58.43 1f96 h GLN 18 Cb 0.10 -0.15 0.00 0.00 0.08 0.00 0.00 27.48 27.51 1f96 h GLN 18 CO -0.01 0.87 -0.50 -0.56 0.09 0.00 0.00 178.83 178.73 1f96 h GLN 19 N 0.97 0.82 -0.42 0.06 3.07 -1.17 -1.35 115.11 117.10 1f96 h GLN 19 Ca 0.21 -0.52 -0.10 0.00 0.09 0.00 0.00 58.65 58.33 1f96 h GLN 19 Cb 0.30 0.06 -0.02 0.00 0.08 0.00 0.00 27.48 27.90 1f96 h GLN 19 CO -0.01 1.15 -0.17 -0.44 0.09 0.00 0.00 178.83 179.46 1f96 h ASP 20 N 0.59 0.78 -0.23 0.06 5.19 -0.53 0.18 116.42 122.46 1f96 h ASP 20 Ca 0.02 -0.26 -0.06 0.00 -0.62 0.00 0.00 57.03 56.11 1f96 h ASP 20 Cb 1.11 -0.21 -0.01 0.00 0.18 0.00 0.00 39.33 40.40 1f96 h ASP 20 CO 0.11 0.95 -0.08 -1.28 -3.12 0.00 0.00 179.24 175.82 1f96 h SER 21 N 0.70 0.48 -0.33 6.45 0.87 -0.81 0.61 113.55 121.50 1f96 h SER 21 Ca 0.11 -0.39 -0.04 0.00 -1.23 0.00 0.00 61.79 60.23 1f96 h SER 21 Cb 0.66 -0.13 -0.01 0.00 -0.44 0.00 0.00 62.40 62.48 1f96 h SER 21 CO 0.05 0.76 0.04 0.58 -0.53 0.00 0.00 176.83 177.72 1f96 h VAL 22 N 0.19 1.24 -0.46 2.23 2.07 -1.12 0.79 116.25 121.20 1f96 h VAL 22 Ca 0.06 -0.87 -0.12 0.00 0.82 0.00 0.00 66.70 66.59 1f96 h VAL 22 Cb 0.56 1.17 -0.01 0.00 -1.52 0.00 0.00 31.29 31.49 1f96 h VAL 22 CO 0.03 0.29 -0.17 -0.33 0.02 0.00 0.00 177.57 177.40 1f96 h GLU 23 N 0.38 0.92 -0.27 1.57 5.08 -0.61 -1.90 114.58 119.76 1f96 h GLU 23 Ca 0.10 -0.38 -0.07 0.00 -1.00 0.00 0.00 59.36 58.01 1f96 h GLU 23 Cb 0.38 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.58 1f96 h GLU 23 CO 0.01 1.04 -0.12 0.00 -1.00 0.00 0.00 179.01 178.94 1f96 h ALA 25 N 1.45 0.63 -0.46 0.00 0.00 -0.64 -2.35 119.26 117.90 1f96 h ALA 25 Ca 0.08 -0.47 -0.00 0.00 0.00 0.00 0.00 54.91 54.52 1f96 h ALA 25 Cb 0.47 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 1f96 h ALA 25 CO 0.03 0.67 0.28 1.15 0.00 0.00 0.00 179.25 181.38 1f96 h THR 26 N 0.65 1.15 -0.50 0.00 2.02 -0.95 -2.10 112.91 113.18 1f96 h THR 26 Ca 0.04 -0.33 0.01 0.00 0.77 0.00 0.00 66.41 66.90 1f96 h THR 26 Cb 1.00 0.53 -0.03 0.00 -1.74 0.00 0.00 68.15 67.92 1f96 h THR 26 CO 0.10 0.15 0.32 1.56 0.37 0.00 0.00 175.52 178.01 1f96 h GLN 27 N 0.62 0.62 -0.81 6.66 4.20 -1.30 -2.26 115.11 122.84 1f96 h GLN 27 Ca 0.17 -0.04 0.11 0.00 0.06 0.00 0.00 58.65 58.94 1f96 h GLN 27 Cb -0.00 -0.14 -0.08 0.00 0.30 0.00 0.00 27.48 27.56 1f96 h GLN 27 CO -0.03 0.41 0.44 0.00 -0.67 0.00 0.00 178.83 178.98 1f96 h ALA 28 N 1.20 1.16 -0.17 3.87 0.00 -0.98 -0.14 119.26 124.20 1f96 h ALA 28 Ca 0.19 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.15 1f96 h ALA 28 Cb -0.03 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1f96 h ALA 28 CO -0.07 0.03 0.09 -0.07 0.00 0.00 0.00 179.25 179.23 1f96 h LEU 29 N 0.71 0.22 -1.37 0.00 3.38 -0.83 -0.00 115.31 117.42 1f96 h LEU 29 Ca 0.40 -0.09 -0.06 0.00 0.09 0.00 0.00 57.88 58.22 1f96 h LEU 29 Cb 0.43 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.11 1f96 h LEU 29 CO -0.28 0.24 -0.31 1.05 0.09 0.00 0.00 178.44 179.24 1f96 h GLU 30 N 0.17 0.00 0.00 1.13 4.11 -0.96 0.97 114.58 120.01 1f96 h GLU 30 Ca 0.06 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.46 1f96 h GLU 30 Cb 0.07 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.32 1f96 h GLU 30 CO -0.01 0.31 -0.70 1.57 0.07 0.00 0.00 179.01 180.25 1f96 h LYS 31 N 0.00 0.00 0.00 1.06 2.10 -0.74 -3.44 116.57 115.55 1f96 h LYS 31 Ca -0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1f96 h LYS 31 Cb 0.61 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.94 1f96 h LYS 31 CO 0.04 0.08 0.00 0.66 -2.00 0.00 0.00 179.45 178.23 1f96 n TYR 32 N -2.88 -0.39 -2.93 0.07 4.02 -0.04 -5.06 117.16 109.94 1f96 n TYR 32 Ca 0.00 0.00 -0.11 0.00 -0.01 0.00 0.00 57.90 57.78 1f96 n TYR 32 Cb 0.60 0.28 0.05 0.00 -0.02 0.00 0.00 39.34 40.24 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 -2.06 -3.12 -3.79 7.72 5.15 0.33 -4.98 115.26 114.51 1f96 n ASN 33 Ca 0.00 -0.32 -0.19 0.00 -0.60 0.00 0.00 54.58 53.47 1f96 n ASN 33 Cb 0.00 -3.03 -0.17 0.00 -0.53 0.00 0.00 39.78 36.06 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 -3.19 0.22 0.26 -1.44 1.01 -1.26 -5.03 121.20 111.77 1f96 s ILE 34 Ca 0.15 0.12 -0.05 0.00 0.00 0.00 0.00 60.65 60.86 1f96 s ILE 34 Cb -0.07 -0.35 0.31 0.00 0.01 0.00 0.00 42.46 42.37 1f96 s ILE 34 CO 0.40 0.19 1.62 1.05 0.00 0.00 0.00 174.94 178.20 1f96 h GLU 35 N 7.68 0.08 0.17 2.79 4.11 -1.96 0.46 114.58 127.91 1f96 h GLU 35 Ca -0.32 -0.00 -0.01 0.00 0.07 0.00 0.00 59.36 59.10 1f96 h GLU 35 Cb 1.13 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.36 1f96 h GLU 35 CO 0.38 0.05 -0.08 -0.22 0.07 0.00 0.00 179.01 179.21 1f96 h LYS 36 N 0.08 -0.22 -0.85 1.06 3.64 -1.97 -3.21 116.57 115.10 1f96 h LYS 36 Ca 0.45 0.02 0.08 0.00 -1.27 0.00 0.00 60.65 59.92 1f96 h LYS 36 Cb 0.81 0.05 -0.07 0.00 -0.41 0.00 0.00 32.23 32.62 1f96 h LYS 36 CO -0.73 0.14 0.51 -0.44 -2.27 0.00 0.00 179.45 176.67 1f96 h ASP 37 N -0.64 0.78 -0.76 4.20 5.19 -1.73 -2.00 116.42 121.46 1f96 h ASP 37 Ca -0.02 0.03 0.15 0.00 -0.62 0.00 0.00 57.03 56.57 1f96 h ASP 37 Cb 0.47 -0.13 -0.10 0.00 0.18 0.00 0.00 39.33 39.75 1f96 h ASP 37 CO 0.04 0.47 0.28 0.40 -3.12 0.00 0.00 179.24 177.31 1f96 h ILE 38 N 0.90 0.61 -0.48 0.35 2.04 -0.13 0.77 117.51 121.56 1f96 h ILE 38 Ca 0.39 -0.14 -0.05 0.00 1.00 0.00 0.00 64.86 66.06 1f96 h ILE 38 Cb 0.27 0.17 -0.02 0.00 -0.74 0.00 0.00 36.82 36.50 1f96 h ILE 38 CO -0.21 0.07 0.08 0.00 0.00 0.00 0.00 178.15 178.09 1f96 h ALA 39 N 1.58 1.23 -0.22 1.87 0.00 -1.37 -2.05 119.26 120.30 1f96 h ALA 39 Ca 0.43 -0.21 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 1f96 h ALA 39 Cb 0.68 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1f96 h ALA 39 CO -0.44 0.52 -0.02 0.00 0.00 0.00 0.00 179.25 179.31 1f96 h ALA 40 N 1.37 0.30 0.33 0.00 0.00 -0.71 -0.85 119.26 119.70 1f96 h ALA 40 Ca 0.16 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.81 1f96 h ALA 40 Cb 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.04 1f96 h ALA 40 CO 0.00 0.06 -0.16 0.45 0.00 0.00 0.00 179.25 179.60 1f96 h HIS 41 N 0.16 -0.41 -0.34 0.00 3.86 -1.14 -2.47 115.15 114.80 1f96 h HIS 41 Ca 0.06 -0.01 0.00 0.00 -1.16 0.00 0.00 60.37 59.26 1f96 h HIS 41 Cb 0.45 0.14 -0.02 0.00 1.06 0.00 0.00 27.41 29.04 1f96 h HIS 41 CO 0.04 -0.14 0.22 0.82 0.86 0.00 0.00 177.93 179.73 1f96 h ILE 42 N -0.64 1.10 0.10 2.45 2.04 -1.44 -1.90 117.51 119.22 1f96 h ILE 42 Ca -0.05 -0.21 0.02 0.00 1.00 0.00 0.00 64.86 65.62 1f96 h ILE 42 Cb 0.46 0.63 -0.03 0.00 -0.74 0.00 0.00 36.82 37.13 1f96 h ILE 42 CO 0.07 0.10 -0.20 0.50 0.00 0.00 0.00 178.15 178.62 1f96 h LYS 43 N 0.46 -0.36 -0.35 2.37 3.11 -1.17 -1.61 116.57 119.00 1f96 h LYS 43 Ca 0.12 0.02 -0.00 0.00 -2.81 0.00 0.00 60.65 57.99 1f96 h LYS 43 Cb -0.03 0.08 -0.02 0.00 -1.00 0.00 0.00 32.23 31.27 1f96 h LYS 43 CO -0.03 -0.24 0.21 0.87 -2.81 0.00 0.00 179.45 177.45 1f96 h LYS 44 N -0.38 0.48 -0.53 1.90 1.57 -1.39 0.14 116.57 118.37 1f96 h LYS 44 Ca 0.03 -0.05 0.06 0.00 -1.87 0.00 0.00 60.65 58.82 1f96 h LYS 44 Cb 0.40 -0.10 -0.05 0.00 0.08 0.00 0.00 32.23 32.56 1f96 h LYS 44 CO -0.12 0.37 0.23 0.93 -0.57 0.00 0.00 179.45 180.29 1f96 h GLU 45 N 0.46 0.42 -0.09 3.15 5.08 -1.17 -0.57 114.58 121.87 1f96 h GLU 45 Ca 0.13 -0.03 -0.12 0.00 -1.00 0.00 0.00 59.36 58.34 1f96 h GLU 45 Cb 0.02 -0.10 0.01 0.00 0.50 0.00 0.00 28.75 29.18 1f96 h GLU 45 CO -0.02 0.28 -0.42 0.74 -1.00 0.00 0.00 179.01 178.58 1f96 h PHE 46 N 0.44 0.59 -0.67 4.33 0.04 -1.12 -0.23 116.94 120.32 1f96 h PHE 46 Ca 0.25 -0.26 0.06 0.00 2.80 0.00 0.00 57.97 60.81 1f96 h PHE 46 Cb 0.22 -0.09 -0.04 0.00 2.20 0.00 0.00 35.95 38.24 1f96 h PHE 46 CO -0.13 1.02 0.44 -0.44 -0.60 0.00 0.00 178.31 178.60 1f96 h ASP 47 N -0.01 0.61 0.24 2.17 5.19 -0.51 0.76 116.42 124.88 1f96 h ASP 47 Ca -0.03 0.00 -0.34 0.00 -0.62 0.00 0.00 57.03 56.04 1f96 h ASP 47 Cb 1.07 -0.13 0.02 0.00 0.18 0.00 0.00 39.33 40.47 1f96 h ASP 47 CO 0.09 0.40 -1.62 0.50 -3.12 0.00 0.00 179.24 175.49 1f96 h LYS 48 N 0.70 0.45 0.01 3.56 1.63 -1.12 -2.64 116.57 119.17 1f96 h LYS 48 Ca 0.29 -0.77 -0.00 0.00 -0.85 0.00 0.00 60.65 59.31 1f96 h LYS 48 Cb 0.23 0.29 0.00 0.00 -0.60 0.00 0.00 32.23 32.15 1f96 h LYS 48 CO -0.09 1.37 -0.01 -0.22 -3.45 0.00 0.00 179.45 177.05 1f96 h LYS 49 N 0.12 -0.02 0.00 1.90 1.63 -0.57 -3.39 116.57 116.25 1f96 h LYS 49 Ca -0.30 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.50 1f96 h LYS 49 Cb 2.13 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 33.76 1f96 h LYS 49 CO 0.22 -0.01 -0.31 1.88 -3.45 0.00 0.00 179.45 177.79 1f96 h TYR 50 N -0.57 0.00 0.00 1.91 -1.99 0.24 -3.50 116.97 113.05 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 0.01 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.74 1f96 h TYR 50 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 178.16 178.25 1f96 n ASN 51 N -2.76 -0.20 -4.42 3.88 3.02 -0.01 -4.98 115.26 109.79 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 0.51 0.32 0.25 0.00 -0.61 0.00 0.00 39.78 40.25 1f96 n ASN 51 CO 0.00 0.00 0.00 -0.81 -2.62 0.00 0.00 177.26 173.83 1f96 n PRO 52 N 0.98 -2.49 -3.97 3.52 -0.04 -1.10 -4.53 135.00 127.38 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 -2.06 -0.15 0.00 -0.04 0.00 0.00 33.50 31.25 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 -2.35 2.86 -0.14 0.52 -1.32 -0.70 -4.76 115.64 109.75 1f96 s THR 53 Ca 0.66 -0.86 -0.14 0.00 -1.21 0.00 0.00 61.69 60.14 1f96 s THR 53 Cb -0.23 -2.37 -0.05 0.00 -1.51 0.00 0.00 72.50 68.34 1f96 s THR 53 CO 0.66 0.32 0.33 0.26 -2.21 0.00 0.00 174.62 173.98 1f96 s TRP 54 N 1.36 3.49 -0.07 9.09 0.52 -1.26 0.13 118.94 132.20 1f96 s TRP 54 Ca 0.03 0.68 0.01 0.00 0.02 0.00 0.00 56.10 56.83 1f96 s TRP 54 Cb -0.15 -2.36 -0.03 0.00 -1.15 0.00 0.00 33.47 29.77 1f96 s TRP 54 CO -0.06 0.27 -0.08 -1.01 0.02 0.00 0.00 176.95 176.10 1f96 s HIS 55 N 0.34 2.92 0.04 -1.98 3.76 0.56 -4.91 115.29 116.01 1f96 s HIS 55 Ca 0.19 -0.04 0.00 0.00 -0.15 0.00 0.00 55.06 55.06 1f96 s HIS 55 Cb -0.14 -1.72 -0.03 0.00 1.11 0.00 0.00 32.58 31.80 1f96 s HIS 55 CO 0.06 0.28 -0.04 0.00 -0.85 0.00 0.00 174.74 174.18 1f96 s ILE 57 N -2.26 0.03 -0.20 0.00 1.01 -0.83 -4.98 121.20 113.97 1f96 s ILE 57 Ca -0.07 -0.28 -0.16 0.00 0.00 0.00 0.00 60.65 60.15 1f96 s ILE 57 Cb -0.04 -0.58 0.06 0.00 0.01 0.00 0.00 42.46 41.91 1f96 s ILE 57 CO -0.03 -0.15 0.52 -0.69 0.00 0.00 0.00 174.94 174.59 1f96 s VAL 58 N -0.72 -0.01 0.00 2.92 1.01 -1.26 -0.21 120.40 122.13 1f96 s VAL 58 Ca -0.08 0.02 0.00 0.00 0.00 0.00 0.00 61.98 61.92 1f96 s VAL 58 Cb -0.04 -0.74 0.00 0.00 0.00 0.00 0.00 36.38 35.60 1f96 s VAL 58 CO 0.03 0.01 0.00 0.61 0.00 0.00 0.00 175.10 175.75 1f96 n GLY 59 N 3.34 -0.81 1.26 4.51 0.00 -0.85 -4.62 105.19 108.02 1f96 n GLY 59 Ca -0.17 0.17 -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 -0.96 0.00 0.00 0.00 173.32 172.36 1f96 n ARG 60 N 0.00 0.21 0.00 1.61 0.00 -1.26 -1.01 116.66 116.21 1f96 n ARG 60 Ca 0.00 -0.32 0.00 0.00 -0.00 0.00 0.00 57.85 57.53 1f96 n ARG 60 Cb 0.00 0.31 0.00 0.00 -0.00 0.00 0.00 32.46 32.77 1f96 n ARG 60 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.63 175.92 1f96 n ASN 61 N -0.23 0.00 -3.64 2.89 4.05 -1.26 -5.03 115.26 112.04 1f96 n ASN 61 Ca -0.07 0.00 -0.10 0.00 0.45 0.00 0.00 54.58 54.87 1f96 n ASN 61 Cb 0.50 0.00 -0.07 0.00 1.23 0.00 0.00 39.78 41.44 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 -0.56 0.08 1.20 -0.12 -1.26 -5.16 117.98 112.16 1f96 s PHE 62 Ca 0.00 1.35 -0.08 0.00 -0.05 0.00 0.00 56.93 58.15 1f96 s PHE 62 Cb 0.00 0.35 -0.06 0.00 -0.63 0.00 0.00 43.02 42.69 1f96 s PHE 62 CO 0.00 -0.27 0.37 0.20 -0.05 0.00 0.00 175.22 175.47 1f96 s GLY 63 N 0.38 2.29 0.04 1.99 0.00 -1.26 -5.10 107.32 105.66 1f96 s GLY 63 Ca 0.01 -0.47 -0.27 0.00 0.00 0.00 0.00 44.72 43.99 1f96 s GLY 63 CO -0.06 -0.30 0.63 -0.45 0.00 0.00 0.00 173.10 172.93 1f96 s SER 64 N -1.95 -0.61 -0.01 1.64 0.15 -1.26 -5.16 113.70 106.51 1f96 s SER 64 Ca 0.34 0.40 0.02 0.00 0.70 0.00 0.00 55.95 57.41 1f96 s SER 64 Cb -0.13 0.56 -0.00 0.00 -1.71 0.00 0.00 66.02 64.73 1f96 s SER 64 CO 0.20 -0.76 -0.06 -0.31 1.20 0.00 0.00 173.24 173.51 1f96 s TYR 65 N -2.28 0.52 0.14 3.44 1.51 -1.26 -5.16 117.35 114.26 1f96 s TYR 65 Ca -0.06 -0.10 -0.21 0.00 -1.01 0.00 0.00 57.07 55.70 1f96 s TYR 65 Cb -0.00 -0.34 0.06 0.00 -0.11 0.00 0.00 41.96 41.57 1f96 s TYR 65 CO 0.00 -0.01 0.53 0.08 -1.11 0.00 0.00 175.55 175.04 1f96 s VAL 66 N -0.11 0.02 0.05 0.71 1.01 -1.26 -5.17 120.40 115.65 1f96 s VAL 66 Ca 0.02 -0.20 0.09 0.00 0.00 0.00 0.00 61.98 61.89 1f96 s VAL 66 Cb -0.02 -1.05 -0.03 0.00 0.00 0.00 0.00 36.38 35.27 1f96 s VAL 66 CO -0.00 -0.11 -0.25 -0.89 0.00 0.00 0.00 175.10 173.84 1f96 s THR 67 N -3.68 2.23 -0.16 3.92 2.01 -1.26 -5.13 115.64 113.57 1f96 s THR 67 Ca 0.01 -1.37 -0.28 0.00 0.31 0.00 0.00 61.69 60.36 1f96 s THR 67 Cb -0.00 -1.88 0.08 0.00 0.01 0.00 0.00 72.50 70.71 1f96 s THR 67 CO -0.12 0.36 0.73 -1.38 -0.69 0.00 0.00 174.62 173.52 1f96 s HIS 68 N -0.82 -0.68 0.74 4.92 -3.43 -1.26 -4.96 115.29 109.79 1f96 s HIS 68 Ca 0.12 1.42 -0.15 0.00 -0.80 0.00 0.00 55.06 55.65 1f96 s HIS 68 Cb -0.10 0.35 0.05 0.00 -1.43 0.00 0.00 32.58 31.45 1f96 s HIS 68 CO 0.02 -0.48 1.21 -1.83 -2.00 0.00 0.00 174.74 171.66 1f96 s GLU 69 N -0.49 2.04 0.56 -0.38 -1.05 -1.26 -4.93 118.70 113.19 1f96 s GLU 69 Ca -0.05 1.76 -0.20 0.00 -0.15 0.00 0.00 54.97 56.33 1f96 s GLU 69 Cb -0.02 -1.82 -0.06 0.00 -0.44 0.00 0.00 34.13 31.79 1f96 s GLU 69 CO 0.05 -1.91 1.10 0.25 0.95 0.00 0.00 175.26 175.70 1f96 n THR 70 N -2.82 3.60 -3.27 1.83 -2.24 -1.26 -2.60 114.28 107.51 1f96 n THR 70 Ca 0.13 -0.50 -0.23 0.00 -2.27 0.00 0.00 64.05 61.18 1f96 n THR 70 Cb 0.50 -1.31 0.06 0.00 -2.10 0.00 0.00 70.33 67.48 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 -6.28 -2.81 -0.78 4.76 -1.26 -4.91 118.16 106.01 1f96 n LYS 71 Ca 0.12 0.88 -0.11 0.00 -2.87 0.00 0.00 58.31 56.33 1f96 n LYS 71 Cb 0.45 -5.82 0.05 0.00 -1.84 0.00 0.00 35.03 27.87 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 -4.74 -1.03 -3.63 2.13 8.25 -0.80 -4.62 115.22 110.77 1f96 n HIS 72 Ca -0.06 -2.63 -0.11 0.00 -0.26 0.00 0.00 57.72 54.66 1f96 n HIS 72 Cb 0.59 0.64 -0.07 0.00 1.12 0.00 0.00 29.99 32.27 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 -1.24 -0.57 -0.22 4.41 2.19 -0.90 -3.91 117.98 117.74 1f96 s PHE 73 Ca 0.27 1.39 -0.15 0.00 0.33 0.00 0.00 56.93 58.77 1f96 s PHE 73 Cb 0.38 0.34 0.06 0.00 -1.31 0.00 0.00 43.02 42.49 1f96 s PHE 73 CO -0.04 -0.28 0.56 -1.50 1.83 0.00 0.00 175.22 175.78 1f96 s ILE 74 N 0.23 -0.01 -0.02 3.12 2.07 -0.69 -1.75 121.20 124.16 1f96 s ILE 74 Ca 0.02 0.03 0.01 0.00 -1.41 0.00 0.00 60.65 59.29 1f96 s ILE 74 Cb -0.05 -0.81 0.02 0.00 0.13 0.00 0.00 42.46 41.75 1f96 s ILE 74 CO -0.04 0.01 -0.01 -0.47 -1.91 0.00 0.00 174.94 172.53 1f96 s TYR 75 N 1.07 0.29 -0.22 3.50 5.04 -1.25 -2.01 117.35 123.77 1f96 s TYR 75 Ca -0.06 -0.02 -0.27 0.00 -2.44 0.00 0.00 57.07 54.28 1f96 s TYR 75 Cb -0.06 -0.31 0.11 0.00 0.35 0.00 0.00 41.96 42.05 1f96 s TYR 75 CO -0.10 -0.08 0.92 -0.59 -1.34 0.00 0.00 175.55 174.36 1f96 s PHE 76 N 0.58 -0.53 0.39 4.97 -0.12 -0.71 -0.75 117.98 121.81 1f96 s PHE 76 Ca -0.06 1.16 -0.19 0.00 -0.05 0.00 0.00 56.93 57.79 1f96 s PHE 76 Cb -0.09 0.37 -0.10 0.00 -0.63 0.00 0.00 43.02 42.58 1f96 s PHE 76 CO -0.01 -0.34 0.88 0.71 -0.05 0.00 0.00 175.22 176.41 1f96 s TYR 77 N -0.29 3.33 -0.23 3.49 2.02 0.00 -1.83 117.35 123.85 1f96 s TYR 77 Ca -0.01 1.48 -0.17 0.00 -0.37 0.00 0.00 57.07 58.01 1f96 s TYR 77 Cb -0.03 -2.74 0.06 0.00 -0.40 0.00 0.00 41.96 38.85 1f96 s TYR 77 CO -0.01 -0.04 0.58 -1.17 -1.57 0.00 0.00 175.55 173.34 1f96 s LEU 78 N -3.12 -0.42 0.00 -1.29 2.96 -0.86 -0.65 118.68 115.29 1f96 s LEU 78 Ca 0.59 1.22 0.00 0.00 -0.22 0.00 0.00 54.13 55.72 1f96 s LEU 78 Cb -0.09 1.98 0.00 0.00 0.50 0.00 0.00 46.19 48.57 1f96 s LEU 78 CO 0.15 -0.21 0.00 0.61 -1.32 0.00 0.00 176.35 175.57 1f96 n GLY 79 N 3.56 0.50 0.00 7.98 0.00 -1.26 -1.72 105.19 114.26 1f96 n GLY 79 Ca -0.18 -0.01 0.00 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 0.00 -3.63 1.61 7.27 -1.26 -5.14 117.38 116.22 1f96 n GLN 80 Ca 0.00 0.00 -0.12 0.00 0.07 0.00 0.00 57.00 56.95 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 0.22 1.69 -7.23 -0.70 -4.97 120.40 109.42 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 -1.00 -0.09 0.00 0.56 0.00 0.00 36.38 35.85 1f96 s VAL 81 CO 0.00 0.00 1.20 0.00 -0.31 0.00 0.00 175.10 175.99 1f96 s ALA 82 N 0.69 3.44 -0.05 1.32 0.00 -0.18 -2.03 121.76 124.96 1f96 s ALA 82 Ca -0.02 0.98 0.05 0.00 0.00 0.00 0.00 51.96 52.96 1f96 s ALA 82 Cb -0.05 -3.41 -0.00 0.00 0.00 0.00 0.00 23.12 19.66 1f96 s ALA 82 CO -0.05 -0.37 -0.18 0.42 0.00 0.00 0.00 175.76 175.58 1f96 s ILE 83 N -0.36 1.53 0.01 0.00 1.01 -0.76 -2.02 121.20 120.61 1f96 s ILE 83 Ca 0.51 -0.77 0.04 0.00 0.00 0.00 0.00 60.65 60.43 1f96 s ILE 83 Cb -0.33 -1.31 -0.01 0.00 0.01 0.00 0.00 42.46 40.81 1f96 s ILE 83 CO 0.39 0.44 -0.12 -0.22 0.00 0.00 0.00 174.94 175.43 1f96 s LEU 84 N 0.00 2.08 -0.19 2.97 2.96 0.70 -1.74 118.68 125.46 1f96 s LEU 84 Ca -0.04 -0.29 -0.27 0.00 -0.22 0.00 0.00 54.13 53.31 1f96 s LEU 84 Cb -0.12 -0.55 0.07 0.00 0.50 0.00 0.00 46.19 46.09 1f96 s LEU 84 CO 0.02 0.09 0.71 -0.22 -1.32 0.00 0.00 176.35 175.63 1f96 s LEU 85 N -0.59 -0.72 -0.30 -0.68 2.96 -0.85 -1.97 118.68 116.54 1f96 s LEU 85 Ca 0.03 1.19 -0.17 0.00 -0.22 0.00 0.00 54.13 54.95 1f96 s LEU 85 Cb -0.06 2.49 0.21 0.00 0.50 0.00 0.00 46.19 49.33 1f96 s LEU 85 CO 0.00 -0.37 1.32 0.72 -1.32 0.00 0.00 176.35 176.70 1f96 s PHE 86 N -0.16 -0.02 0.12 5.38 -0.12 -0.62 -1.70 117.98 120.86 1f96 s PHE 86 Ca -0.04 0.04 -0.05 0.00 -0.05 0.00 0.00 56.93 56.84 1f96 s PHE 86 Cb -0.03 0.09 -0.05 0.00 -0.63 0.00 0.00 43.02 42.39 1f96 s PHE 86 CO 0.04 -0.01 0.36 -1.59 -0.05 0.00 0.00 175.22 173.97 1f96 s LYS 87 N 0.86 3.61 -0.08 1.99 0.00 -1.25 -0.33 119.74 124.54 1f96 s LYS 87 Ca -0.06 -0.10 0.04 0.00 0.00 0.00 0.00 55.97 55.86 1f96 s LYS 87 Cb -0.03 -2.89 -0.01 0.00 0.00 0.00 0.00 37.83 34.91 1f96 s LYS 87 CO -0.10 0.50 -0.21 0.45 0.00 0.00 0.00 175.35 175.98 1f96 s SER 88 N -2.34 3.40 0.00 0.03 0.15 0.34 -4.62 113.70 110.65 1f96 s SER 88 Ca 0.39 -0.44 0.03 0.00 0.70 0.00 0.00 55.95 56.63 1f96 s SER 88 Cb -0.12 -1.11 0.20 0.00 -1.71 0.00 0.00 66.02 63.27 1f96 s SER 88 CO 0.24 0.23 0.68 0.61 1.20 0.00 0.00 173.24 176.19