#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f95 n ASP 3 N -2.86 0.00 -3.22 0.00 5.75 -1.26 -4.87 116.55 110.10 1f95 n ASP 3 Ca -0.20 0.00 -0.17 0.00 -0.01 0.00 0.00 54.79 54.41 1f95 n ASP 3 Cb 0.63 0.00 0.08 0.00 -1.03 0.00 0.00 41.12 40.80 1f95 n ASP 3 CO 0.00 0.00 0.00 -1.14 -0.11 0.00 0.00 177.20 175.95 1f95 n ARG 4 N 14.00 -6.37 -3.45 0.11 3.00 -1.26 -4.93 116.66 117.76 1f95 n ARG 4 Ca 0.00 0.76 -0.37 0.00 -0.00 0.00 0.00 57.85 58.23 1f95 n ARG 4 Cb 0.00 -5.53 -0.06 0.00 0.00 0.00 0.00 32.46 26.86 1f95 n ARG 4 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.63 177.78 1f95 s LYS 5 N -5.54 4.16 0.41 -0.14 -0.14 -1.26 -4.36 119.74 112.88 1f95 s LYS 5 Ca 0.18 0.32 -0.23 0.00 -1.36 0.00 0.00 55.97 54.88 1f95 s LYS 5 Cb -0.08 -3.36 -0.09 0.00 -1.68 0.00 0.00 37.83 32.62 1f95 s LYS 5 CO 0.66 0.36 1.02 0.00 -0.76 0.00 0.00 175.35 176.63 1f95 s ALA 6 N 0.00 3.04 -0.38 5.17 0.00 -1.26 -1.11 121.76 127.23 1f95 s ALA 6 Ca 0.22 0.62 0.02 0.00 0.00 0.00 0.00 51.96 52.83 1f95 s ALA 6 Cb -0.15 -3.24 0.15 0.00 0.00 0.00 0.00 23.12 19.88 1f95 s ALA 6 CO 0.09 -0.15 0.32 0.08 0.00 0.00 0.00 175.76 176.10 1f95 s VAL 7 N -1.79 -0.00 0.16 0.00 1.01 0.31 -4.93 120.40 115.14 1f95 s VAL 7 Ca 0.60 -1.72 -0.32 0.00 0.00 0.00 0.00 61.98 60.54 1f95 s VAL 7 Cb -0.19 -0.96 -0.10 0.00 0.00 0.00 0.00 36.38 35.13 1f95 s VAL 7 CO 0.23 -0.89 1.62 -0.63 0.00 0.00 0.00 175.10 175.43 1f95 s ILE 8 N 0.89 2.56 -0.05 2.22 1.09 -1.26 -1.02 121.20 125.63 1f95 s ILE 8 Ca 0.22 0.36 -0.01 0.00 -1.10 0.00 0.00 60.65 60.12 1f95 s ILE 8 Cb -0.13 -3.23 -0.03 0.00 -1.06 0.00 0.00 42.46 38.02 1f95 s ILE 8 CO -0.06 0.02 -0.05 0.29 -0.10 0.00 0.00 174.94 175.04 1f95 n LYS 9 N 4.23 0.12 -4.20 2.79 4.76 -0.90 -4.95 118.16 120.00 1f95 n LYS 9 Ca 0.15 0.04 -0.16 0.00 -2.87 0.00 0.00 58.31 55.46 1f95 n LYS 9 Cb 0.38 -0.93 -0.14 0.00 -1.84 0.00 0.00 35.03 32.50 1f95 n LYS 9 CO 0.00 0.00 0.00 -0.80 -1.37 0.00 0.00 177.40 175.23 1f95 s ASN 10 N -4.86 0.79 -0.26 4.39 0.02 -0.94 -5.02 114.94 109.06 1f95 s ASN 10 Ca -0.07 -0.18 -0.17 0.00 -1.02 0.00 0.00 52.86 51.42 1f95 s ASN 10 Cb 0.02 -0.07 0.07 0.00 0.02 0.00 0.00 41.25 41.30 1f95 s ASN 10 CO 0.10 0.04 0.65 0.00 0.02 0.00 0.00 177.10 177.91 1f95 s ALA 11 N -0.33 -1.73 -0.44 0.60 0.00 -1.26 0.60 121.76 119.19 1f95 s ALA 11 Ca 0.01 2.20 0.07 0.00 0.00 0.00 0.00 51.96 54.24 1f95 s ALA 11 Cb -0.04 -1.30 0.24 0.00 0.00 0.00 0.00 23.12 22.03 1f95 s ALA 11 CO -0.00 -0.35 0.71 -0.25 0.00 0.00 0.00 175.76 175.86 1f95 n ASP 12 N 3.96 -1.39 -3.62 0.00 9.92 0.23 -4.95 116.55 120.71 1f95 n ASP 12 Ca -0.19 -3.00 -0.02 0.00 -0.53 0.00 0.00 54.79 51.05 1f95 n ASP 12 Cb 0.58 0.61 -0.01 0.00 -0.64 0.00 0.00 41.12 41.65 1f95 n ASP 12 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1f95 s MET 13 N -0.23 0.45 0.18 -1.24 0.23 -1.24 -1.70 119.30 115.74 1f95 s MET 13 Ca 0.33 -0.22 -0.31 0.00 -1.03 0.00 0.00 55.69 54.47 1f95 s MET 13 Cb 0.20 0.17 -0.17 0.00 -1.53 0.00 0.00 34.83 33.50 1f95 s MET 13 CO -0.18 -0.20 0.80 0.45 -2.03 0.00 0.00 175.02 173.85 1f95 n SER 14 N -0.33 -0.20 -0.14 -1.18 2.88 -1.25 -4.56 113.62 108.84 1f95 n SER 14 Ca -0.05 1.15 -0.04 0.00 -1.33 0.00 0.00 58.87 58.60 1f95 n SER 14 Cb 0.61 -1.05 0.04 0.00 -0.75 0.00 0.00 64.21 63.06 1f95 n SER 14 CO 0.00 0.00 0.00 1.05 -1.23 0.00 0.00 175.04 174.86 1f95 h GLU 15 N 1.87 0.06 -0.68 -1.46 4.11 -1.98 0.34 114.58 116.84 1f95 h GLU 15 Ca -0.36 -0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.04 1f95 h GLU 15 Cb 1.41 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 30.61 1f95 h GLU 15 CO 0.61 0.04 0.32 1.49 0.07 0.00 0.00 179.01 181.54 1f95 h GLU 16 N 0.06 0.97 -0.14 1.06 4.81 -1.97 0.33 114.58 119.70 1f95 h GLU 16 Ca 0.22 -0.13 -0.02 0.00 -0.13 0.00 0.00 59.36 59.30 1f95 h GLU 16 Cb 0.33 -0.18 -0.00 0.00 0.63 0.00 0.00 28.75 29.53 1f95 h GLU 16 CO -0.41 0.75 -0.00 1.98 -0.73 0.00 0.00 179.01 180.60 1f95 h MET 17 N 0.96 0.25 -0.44 1.92 4.05 -1.41 0.40 114.93 120.67 1f95 h MET 17 Ca 0.24 -0.08 -0.13 0.00 -0.28 0.00 0.00 59.70 59.45 1f95 h MET 17 Cb 0.10 -0.02 -0.01 0.00 -0.80 0.00 0.00 31.60 30.87 1f95 h MET 17 CO -0.03 0.48 -0.23 -0.56 0.23 0.00 0.00 176.91 176.80 1f95 h GLN 18 N -0.02 0.89 -0.30 0.39 3.07 -0.13 -1.94 115.11 117.08 1f95 h GLN 18 Ca 0.04 -0.38 -0.10 0.00 0.09 0.00 0.00 58.65 58.30 1f95 h GLN 18 Cb 0.37 -0.03 -0.01 0.00 0.08 0.00 0.00 27.48 27.88 1f95 h GLN 18 CO 0.01 1.03 -0.24 1.96 0.09 0.00 0.00 178.83 181.67 1f95 h GLN 19 N 0.77 0.58 -0.99 0.06 1.08 -0.29 -1.99 115.11 114.33 1f95 h GLN 19 Ca 0.10 -0.22 0.01 0.00 -1.45 0.00 0.00 58.65 57.08 1f95 h GLN 19 Cb 0.78 -0.03 -0.05 0.00 -0.05 0.00 0.00 27.48 28.13 1f95 h GLN 19 CO 0.06 0.78 0.65 0.22 -0.95 0.00 0.00 178.83 179.59 1f95 h ASP 20 N 0.51 1.14 -0.71 1.46 1.82 0.18 -1.37 116.42 119.45 1f95 h ASP 20 Ca 0.07 -0.03 -0.07 0.00 -0.39 0.00 0.00 57.03 56.61 1f95 h ASP 20 Cb 0.69 -0.29 -0.03 0.00 0.68 0.00 0.00 39.33 40.39 1f95 h ASP 20 CO 0.05 0.83 0.17 -1.28 -1.61 0.00 0.00 179.24 177.41 1f95 h SER 21 N 1.35 1.08 -0.63 2.28 0.87 -0.78 0.63 113.55 118.36 1f95 h SER 21 Ca 0.36 -0.23 0.02 0.00 -1.23 0.00 0.00 61.79 60.71 1f95 h SER 21 Cb -0.15 -0.29 -0.04 0.00 -0.44 0.00 0.00 62.40 61.49 1f95 h SER 21 CO -0.08 1.04 0.40 0.58 -0.53 0.00 0.00 176.83 178.24 1f95 h VAL 22 N 1.08 1.11 -0.00 2.23 2.07 -0.58 0.77 116.25 122.93 1f95 h VAL 22 Ca 0.22 -0.27 -0.22 0.00 0.82 0.00 0.00 66.70 67.25 1f95 h VAL 22 Cb 0.37 0.24 -0.00 0.00 -1.52 0.00 0.00 31.29 30.39 1f95 h VAL 22 CO 0.00 0.14 -0.92 -0.33 0.02 0.00 0.00 177.57 176.49 1f95 h GLU 23 N 0.79 0.37 -0.27 1.57 5.08 -1.03 -0.80 114.58 120.30 1f95 h GLU 23 Ca 0.25 -0.39 -0.07 0.00 -1.00 0.00 0.00 59.36 58.14 1f95 h GLU 23 Cb -0.02 0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.33 1f95 h GLU 23 CO -0.08 1.07 -0.13 0.00 -1.00 0.00 0.00 179.01 178.87 1f95 h ALA 25 N 1.45 -0.02 0.10 0.00 0.00 0.62 -0.41 119.26 121.00 1f95 h ALA 25 Ca 0.08 -0.65 -0.00 0.00 0.00 0.00 0.00 54.91 54.33 1f95 h ALA 25 Cb 0.48 0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.34 1f95 h ALA 25 CO 0.03 0.39 -0.05 1.15 0.00 0.00 0.00 179.25 180.77 1f95 h THR 26 N -0.21 0.91 -0.63 0.00 2.02 -0.95 0.74 112.91 114.78 1f95 h THR 26 Ca -0.12 -0.03 -0.09 0.00 0.77 0.00 0.00 66.41 66.95 1f95 h THR 26 Cb 1.53 0.93 -0.02 0.00 -1.74 0.00 0.00 68.15 68.85 1f95 h THR 26 CO 0.15 0.01 0.05 1.56 0.37 0.00 0.00 175.52 177.66 1f95 h GLN 27 N -0.14 1.08 -0.51 6.66 1.08 -0.66 -2.41 115.11 120.21 1f95 h GLN 27 Ca -0.01 -0.31 0.02 0.00 -1.45 0.00 0.00 58.65 56.89 1f95 h GLN 27 Cb 0.11 -0.11 -0.03 0.00 -0.05 0.00 0.00 27.48 27.40 1f95 h GLN 27 CO 0.02 1.02 0.31 0.00 -0.95 0.00 0.00 178.83 179.23 1f95 h ALA 28 N 1.05 0.65 -0.34 3.87 0.00 -0.74 -1.06 119.26 122.70 1f95 h ALA 28 Ca 0.19 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 1f95 h ALA 28 Cb 0.50 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 1f95 h ALA 28 CO 0.02 0.03 0.14 -0.07 0.00 0.00 0.00 179.25 179.37 1f95 h LEU 29 N 0.63 0.45 -1.80 0.00 3.38 -0.68 -0.05 115.31 117.24 1f95 h LEU 29 Ca 0.20 -0.15 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 1f95 h LEU 29 Cb -0.01 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 40.62 1f95 h LEU 29 CO -0.08 0.48 -0.12 1.05 0.09 0.00 0.00 178.44 179.86 1f95 h GLU 30 N 0.40 0.00 0.00 1.13 -0.00 -1.19 -3.11 114.58 111.81 1f95 h GLU 30 Ca 0.11 0.00 -0.02 0.00 -0.00 0.00 0.00 59.36 59.46 1f95 h GLU 30 Cb 0.16 0.00 -0.00 0.00 -0.00 0.00 0.00 28.75 28.91 1f95 h GLU 30 CO -0.01 0.12 -0.09 0.87 -0.00 0.00 0.00 179.01 179.90 1f95 h LYS 31 N 0.00 0.00 -6.00 1.06 1.57 -0.68 -3.46 116.57 109.06 1f95 h LYS 31 Ca -0.00 0.00 -0.68 0.00 -1.87 0.00 0.00 60.65 58.10 1f95 h LYS 31 Cb 0.40 0.00 -0.18 0.00 0.08 0.00 0.00 32.23 32.53 1f95 h LYS 31 CO 0.02 0.84 -0.67 0.71 -0.57 0.00 0.00 179.45 179.77 1f95 s TYR 32 N -2.13 3.01 -0.36 -1.35 1.51 -0.08 -5.01 117.35 112.95 1f95 s TYR 32 Ca -0.17 0.04 0.02 0.00 -1.01 0.00 0.00 57.07 55.95 1f95 s TYR 32 Cb -0.02 -1.76 0.45 0.00 -0.11 0.00 0.00 41.96 40.52 1f95 s TYR 32 CO 0.57 0.33 1.74 0.09 -1.11 0.00 0.00 175.55 177.18 1f95 n ASN 33 N 2.34 4.32 -3.64 2.29 5.03 -1.26 -4.49 115.26 119.86 1f95 n ASN 33 Ca -0.18 -3.21 -0.06 0.00 0.87 0.00 0.00 54.58 52.00 1f95 n ASN 33 Cb 0.53 -0.81 -0.08 0.00 -1.02 0.00 0.00 39.78 38.41 1f95 n ASN 33 CO 0.00 0.00 0.00 -0.63 -1.83 0.00 0.00 177.26 174.80 1f95 s ILE 34 N -2.62 -0.75 0.53 2.41 -1.09 -1.26 -5.03 121.20 113.40 1f95 s ILE 34 Ca 0.42 0.11 0.38 0.00 -2.23 0.00 0.00 60.65 59.33 1f95 s ILE 34 Cb 0.35 -0.77 0.58 0.00 -1.58 0.00 0.00 42.46 41.04 1f95 s ILE 34 CO 0.06 0.04 1.75 1.05 -1.23 0.00 0.00 174.94 176.61 1f95 h GLU 35 N 8.12 0.03 0.08 2.79 9.09 -1.87 -0.31 114.58 132.52 1f95 h GLU 35 Ca -0.17 -0.00 -0.00 0.00 0.05 0.00 0.00 59.36 59.24 1f95 h GLU 35 Cb 1.11 -0.01 0.00 0.00 -1.65 0.00 0.00 28.75 28.20 1f95 h GLU 35 CO 0.12 0.02 -0.04 -0.22 0.05 0.00 0.00 179.01 178.95 1f95 h LYS 36 N 0.03 -0.10 -0.05 1.06 3.64 -1.96 -1.92 116.57 117.28 1f95 h LYS 36 Ca 0.65 0.01 -0.07 0.00 -1.27 0.00 0.00 60.65 59.96 1f95 h LYS 36 Cb 2.52 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 34.35 1f95 h LYS 36 CO -0.05 -0.03 -0.32 -0.44 -2.27 0.00 0.00 179.45 176.34 1f95 h ASP 37 N -0.14 0.08 0.34 4.20 5.19 -1.48 -2.69 116.42 121.93 1f95 h ASP 37 Ca -0.01 -0.03 -0.01 0.00 -0.62 0.00 0.00 57.03 56.37 1f95 h ASP 37 Cb 0.11 -0.02 -0.01 0.00 0.18 0.00 0.00 39.33 39.58 1f95 h ASP 37 CO 0.02 0.40 -0.27 0.40 -3.12 0.00 0.00 179.24 176.67 1f95 h ILE 38 N 0.08 0.44 -0.10 0.35 1.08 -0.85 0.15 117.51 118.65 1f95 h ILE 38 Ca 0.01 0.00 0.02 0.00 -0.39 0.00 0.00 64.86 64.50 1f95 h ILE 38 Cb 0.60 0.44 -0.02 0.00 -3.07 0.00 0.00 36.82 34.78 1f95 h ILE 38 CO 0.04 0.00 -0.01 0.00 -0.69 0.00 0.00 178.15 177.50 1f95 h ALA 39 N -0.03 0.08 -0.84 1.87 0.00 -1.26 0.16 119.26 119.24 1f95 h ALA 39 Ca -0.03 0.03 0.10 0.00 0.00 0.00 0.00 54.91 55.01 1f95 h ALA 39 Cb 0.53 0.05 -0.06 0.00 0.00 0.00 0.00 17.79 18.32 1f95 h ALA 39 CO -0.01 -0.47 0.55 0.00 0.00 0.00 0.00 179.25 179.32 1f95 h ALA 40 N 1.09 1.71 0.07 0.00 0.00 -1.29 0.32 119.26 121.15 1f95 h ALA 40 Ca 0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 1f95 h ALA 40 Cb 0.06 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.67 1f95 h ALA 40 CO -0.08 0.12 -0.03 1.25 0.00 0.00 0.00 179.25 180.50 1f95 h HIS 41 N 0.80 -0.09 -0.93 0.00 6.17 -0.10 -2.57 115.15 118.43 1f95 h HIS 41 Ca 0.39 -0.00 0.01 0.00 0.71 0.00 0.00 60.37 61.48 1f95 h HIS 41 Cb 0.44 0.03 -0.05 0.00 2.52 0.00 0.00 27.41 30.35 1f95 h HIS 41 CO -0.00 0.46 0.62 0.82 0.71 0.00 0.00 177.93 180.53 1f95 h ILE 42 N -0.73 1.23 0.39 6.26 2.04 -0.33 -2.32 117.51 124.04 1f95 h ILE 42 Ca -0.01 -0.43 -0.02 0.00 1.00 0.00 0.00 64.86 65.40 1f95 h ILE 42 Cb 0.59 -0.13 0.00 0.00 -0.74 0.00 0.00 36.82 36.54 1f95 h ILE 42 CO 0.02 0.23 -0.19 0.50 0.00 0.00 0.00 178.15 178.71 1f95 h LYS 43 N 1.25 -0.51 -0.87 2.37 3.11 -0.44 -2.27 116.57 119.21 1f95 h LYS 43 Ca 0.35 0.03 0.09 0.00 -2.81 0.00 0.00 60.65 58.31 1f95 h LYS 43 Cb -0.13 0.12 -0.07 0.00 -1.00 0.00 0.00 32.23 31.15 1f95 h LYS 43 CO -0.08 -0.29 0.52 1.57 -2.81 0.00 0.00 179.45 178.37 1f95 h LYS 44 N -0.62 0.86 -0.71 1.90 2.10 -1.33 1.00 116.57 119.77 1f95 h LYS 44 Ca -0.05 -0.05 -0.02 0.00 -2.00 0.00 0.00 60.65 58.53 1f95 h LYS 44 Cb 0.46 -0.19 -0.03 0.00 -0.90 0.00 0.00 32.23 31.56 1f95 h LYS 44 CO 0.09 0.57 0.38 0.93 -2.00 0.00 0.00 179.45 179.42 1f95 h GLU 45 N 0.88 1.00 -0.12 0.07 4.39 -1.31 0.24 114.58 119.73 1f95 h GLU 45 Ca 0.41 -0.12 -0.22 0.00 0.34 0.00 0.00 59.36 59.77 1f95 h GLU 45 Cb 0.34 -0.19 0.01 0.00 -0.10 0.00 0.00 28.75 28.80 1f95 h GLU 45 CO -0.23 0.75 -0.80 0.74 -1.16 0.00 0.00 179.01 178.31 1f95 h PHE 46 N 0.98 0.95 0.00 4.33 -1.00 -0.78 -0.39 116.94 121.03 1f95 h PHE 46 Ca 0.25 -0.43 -0.00 0.00 2.81 0.00 0.00 57.97 60.60 1f95 h PHE 46 Cb 0.05 -0.14 -0.00 0.00 3.61 0.00 0.00 35.95 39.47 1f95 h PHE 46 CO -0.00 1.25 -0.02 -0.44 -1.61 0.00 0.00 178.31 177.49 1f95 h ASP 47 N 0.47 0.00 0.11 2.17 5.19 -0.61 0.90 116.42 124.64 1f95 h ASP 47 Ca -0.06 0.00 -0.27 0.00 -0.62 0.00 0.00 57.03 56.09 1f95 h ASP 47 Cb 1.42 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 40.92 1f95 h ASP 47 CO 0.16 0.02 -1.37 0.50 -3.12 0.00 0.00 179.24 175.42 1f95 h LYS 48 N 0.00 0.23 0.03 3.56 1.63 -0.29 -2.67 116.57 119.06 1f95 h LYS 48 Ca -0.00 -0.39 -0.27 0.00 -0.85 0.00 0.00 60.65 59.14 1f95 h LYS 48 Cb 0.54 0.15 -0.03 0.00 -0.60 0.00 0.00 32.23 32.28 1f95 h LYS 48 CO 0.00 1.19 -1.45 1.17 -3.45 0.00 0.00 179.45 176.91 1f95 n LYS 49 N -3.96 0.61 0.11 1.90 0.00 -0.18 -4.34 118.16 112.31 1f95 n LYS 49 Ca -0.25 0.50 0.12 0.00 0.00 0.00 0.00 58.31 58.68 1f95 n LYS 49 Cb 0.88 -1.74 0.16 0.00 0.00 0.00 0.00 35.03 34.33 1f95 n LYS 49 CO 0.00 0.00 0.00 1.88 0.00 0.00 0.00 177.40 179.28 1f95 h TYR 50 N -0.73 0.00 0.00 5.64 0.05 0.59 -3.51 116.97 119.01 1f95 h TYR 50 Ca -0.37 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.41 1f95 h TYR 50 Cb 1.49 0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.23 1f95 h TYR 50 CO 0.09 0.00 0.00 0.09 -1.05 0.00 0.00 178.16 177.29 1f95 n ASN 51 N -2.47 -0.70 -4.37 3.88 5.03 -0.47 -4.94 115.26 111.22 1f95 n ASN 51 Ca 0.03 0.00 -0.33 0.00 0.87 0.00 0.00 54.58 55.15 1f95 n ASN 51 Cb 0.48 0.78 0.11 0.00 -1.02 0.00 0.00 39.78 40.14 1f95 n ASN 51 CO 0.00 0.00 0.00 -0.81 -1.83 0.00 0.00 177.26 174.62 1f95 n PRO 52 N -0.39 -0.29 -5.14 3.52 -0.04 -1.08 -4.52 135.00 127.07 1f95 n PRO 52 Ca 0.00 -0.05 -0.30 0.00 -0.04 0.00 0.00 63.50 63.11 1f95 n PRO 52 Cb 0.00 -1.76 -0.17 0.00 -0.04 0.00 0.00 33.50 31.53 1f95 n PRO 52 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1f95 s THR 53 N -2.35 1.89 -0.01 0.52 2.01 -1.26 -5.00 115.64 111.44 1f95 s THR 53 Ca 0.55 -0.96 0.05 0.00 0.31 0.00 0.00 61.69 61.64 1f95 s THR 53 Cb -0.20 -1.62 -0.03 0.00 0.01 0.00 0.00 72.50 70.66 1f95 s THR 53 CO 0.69 0.53 -0.15 0.26 -0.69 0.00 0.00 174.62 175.25 1f95 s TRP 54 N 0.06 2.65 -0.17 4.92 0.52 -1.26 -2.16 118.94 123.50 1f95 s TRP 54 Ca -0.09 -0.20 -0.03 0.00 0.02 0.00 0.00 56.10 55.81 1f95 s TRP 54 Cb -0.15 -1.56 -0.02 0.00 -1.15 0.00 0.00 33.47 30.59 1f95 s TRP 54 CO 0.05 0.22 -0.05 -1.01 0.02 0.00 0.00 176.95 176.18 1f95 s HIS 55 N -0.82 2.97 -0.01 -1.98 3.76 0.13 -4.91 115.29 114.42 1f95 s HIS 55 Ca 0.13 -0.52 0.04 0.00 -0.15 0.00 0.00 55.06 54.56 1f95 s HIS 55 Cb -0.11 -1.98 -0.01 0.00 1.11 0.00 0.00 32.58 31.59 1f95 s HIS 55 CO 0.03 -0.20 -0.13 0.00 -0.85 0.00 0.00 174.74 173.59 1f95 s ILE 57 N -0.25 0.43 -0.20 0.00 1.09 -0.00 -4.77 121.20 117.50 1f95 s ILE 57 Ca 0.04 -1.16 -0.08 0.00 -1.10 0.00 0.00 60.65 58.35 1f95 s ILE 57 Cb -0.06 -0.68 0.09 0.00 -1.06 0.00 0.00 42.46 40.75 1f95 s ILE 57 CO -0.00 -0.49 0.44 -0.69 -0.10 0.00 0.00 174.94 174.09 1f95 s VAL 58 N -1.76 -0.54 0.13 2.92 1.01 -1.26 0.41 120.40 121.31 1f95 s VAL 58 Ca -0.08 0.14 -0.23 0.00 0.00 0.00 0.00 61.98 61.80 1f95 s VAL 58 Cb -0.08 -0.69 0.07 0.00 0.00 0.00 0.00 36.38 35.68 1f95 s VAL 58 CO -0.01 0.06 0.59 -0.83 0.00 0.00 0.00 175.10 174.91 1f95 s GLY 59 N 2.39 -0.57 0.35 4.51 0.00 -0.66 -4.59 107.32 108.74 1f95 s GLY 59 Ca -0.04 0.54 0.10 0.00 0.00 0.00 0.00 44.72 45.33 1f95 s GLY 59 CO -0.13 0.22 1.80 3.21 0.00 0.00 0.00 173.10 178.19 1f95 h ARG 60 N 2.19 0.10 -1.44 2.90 3.08 -1.90 -0.03 114.38 119.27 1f95 h ARG 60 Ca -0.33 -0.04 0.12 0.00 0.07 0.00 0.00 59.98 59.80 1f95 h ARG 60 Cb 1.28 -0.01 -0.28 0.00 0.08 0.00 0.00 29.97 31.04 1f95 h ARG 60 CO 0.39 0.45 0.51 0.54 -1.07 0.00 0.00 179.97 180.79 1f95 s ASN 61 N -6.91 -0.38 0.00 7.04 6.03 -1.26 -4.72 114.94 114.74 1f95 s ASN 61 Ca -0.04 0.66 0.00 0.00 -1.03 0.00 0.00 52.86 52.45 1f95 s ASN 61 Cb 0.14 0.94 0.00 0.00 -3.03 0.00 0.00 41.25 39.30 1f95 s ASN 61 CO 0.74 -0.11 0.00 2.22 -2.03 0.00 0.00 177.10 177.92 1f95 n PHE 62 N 2.89 0.00 -3.61 1.54 -1.74 -1.26 -5.14 117.46 110.14 1f95 n PHE 62 Ca -0.15 0.00 -0.13 0.00 -0.56 0.00 0.00 57.45 56.60 1f95 n PHE 62 Cb 0.57 0.00 -0.07 0.00 1.52 0.00 0.00 39.48 41.50 1f95 n PHE 62 CO 0.00 0.00 0.00 0.20 -0.56 0.00 0.00 176.76 176.40 1f95 s GLY 63 N 0.00 -0.44 -0.09 4.97 0.00 -1.26 -5.16 107.32 105.34 1f95 s GLY 63 Ca 0.00 2.05 -0.22 0.00 0.00 0.00 0.00 44.72 46.56 1f95 s GLY 63 CO 0.00 1.58 0.52 -1.35 0.00 0.00 0.00 173.10 173.84 1f95 s SER 64 N -0.04 -0.48 -0.20 1.64 1.04 -1.26 -5.14 113.70 109.25 1f95 s SER 64 Ca -0.01 0.63 -0.06 0.00 0.48 0.00 0.00 55.95 56.98 1f95 s SER 64 Cb -0.04 0.65 -0.03 0.00 0.10 0.00 0.00 66.02 66.70 1f95 s SER 64 CO 0.01 -0.42 0.04 -0.47 0.98 0.00 0.00 173.24 173.38 1f95 s TYR 65 N -0.76 3.12 -0.07 5.02 5.04 -1.26 -5.09 117.35 123.35 1f95 s TYR 65 Ca -0.08 -0.24 -0.20 0.00 -2.44 0.00 0.00 57.07 54.12 1f95 s TYR 65 Cb -0.03 -2.12 0.04 0.00 0.35 0.00 0.00 41.96 40.21 1f95 s TYR 65 CO 0.05 -0.12 0.45 0.14 -1.34 0.00 0.00 175.55 174.74 1f95 s VAL 66 N 0.91 0.03 -0.13 3.14 -7.23 -1.26 -5.15 120.40 110.70 1f95 s VAL 66 Ca 0.03 -0.22 -0.03 0.00 -1.81 0.00 0.00 61.98 59.95 1f95 s VAL 66 Cb -0.14 -0.73 -0.03 0.00 0.56 0.00 0.00 36.38 36.04 1f95 s VAL 66 CO 0.02 -0.12 -0.04 -0.89 -0.31 0.00 0.00 175.10 173.76 1f95 s THR 67 N -0.85 3.89 0.17 5.32 2.01 -1.26 -5.11 115.64 119.81 1f95 s THR 67 Ca -0.09 -0.37 0.01 0.00 0.31 0.00 0.00 61.69 61.55 1f95 s THR 67 Cb -0.03 -2.68 0.01 0.00 0.01 0.00 0.00 72.50 69.81 1f95 s THR 67 CO 0.05 0.52 0.09 0.00 -0.69 0.00 0.00 174.62 174.59 1f95 n HIS 68 N 3.19 -0.67 0.00 4.92 1.44 -1.26 -4.54 115.22 118.30 1f95 n HIS 68 Ca -0.18 -0.78 0.00 0.00 -2.01 0.00 0.00 57.72 54.76 1f95 n HIS 68 Cb 0.53 -0.13 0.00 0.00 0.12 0.00 0.00 29.99 30.50 1f95 n HIS 68 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92 1f95 n GLU 69 N -0.75 0.00 -3.80 -1.40 -0.58 0.16 -4.91 120.64 109.37 1f95 n GLU 69 Ca -0.03 0.00 -0.13 0.00 -0.42 0.00 0.00 57.16 56.59 1f95 n GLU 69 Cb 0.21 0.00 -0.13 0.00 -0.57 0.00 0.00 31.44 30.95 1f95 n GLU 69 CO 0.00 0.00 0.00 0.99 -0.48 0.00 0.00 177.13 177.64 1f95 s THR 70 N 0.87 -0.01 -1.34 2.62 2.01 -1.26 -4.82 115.64 113.70 1f95 s THR 70 Ca 0.00 0.03 0.00 0.00 0.31 0.00 0.00 61.69 62.03 1f95 s THR 70 Cb 0.00 -0.24 0.00 0.00 0.01 0.00 0.00 72.50 72.27 1f95 s THR 70 CO 0.00 0.01 0.00 0.29 -0.69 0.00 0.00 174.62 174.23 1f95 n LYS 71 N 3.20 -1.32 -3.17 4.92 5.02 -1.22 -4.88 118.16 120.72 1f95 n LYS 71 Ca -0.15 0.92 -0.23 0.00 -2.02 0.00 0.00 58.31 56.83 1f95 n LYS 71 Cb 0.58 -5.15 -0.06 0.00 -0.02 0.00 0.00 35.03 30.37 1f95 n LYS 71 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1f95 n HIS 72 N -2.41 -0.49 -3.67 2.13 8.25 -0.69 -3.89 115.22 114.45 1f95 n HIS 72 Ca -0.13 -3.49 -0.13 0.00 -0.26 0.00 0.00 57.72 53.71 1f95 n HIS 72 Cb 0.52 -0.27 -0.08 0.00 1.12 0.00 0.00 29.99 31.28 1f95 n HIS 72 CO 0.00 0.00 0.00 0.12 0.64 0.00 0.00 176.34 177.10 1f95 s PHE 73 N -1.12 -0.69 -0.19 4.41 5.36 -0.88 -1.20 117.98 123.68 1f95 s PHE 73 Ca 0.35 1.63 -0.29 0.00 -0.96 0.00 0.00 56.93 57.66 1f95 s PHE 73 Cb 0.17 0.26 0.13 0.00 -0.34 0.00 0.00 43.02 43.24 1f95 s PHE 73 CO -0.12 -0.33 1.01 -1.50 -1.46 0.00 0.00 175.22 172.82 1f95 s ILE 74 N 0.46 0.00 -0.12 3.12 2.07 0.15 0.77 121.20 127.65 1f95 s ILE 74 Ca -0.01 0.00 -0.12 0.00 -1.41 0.00 0.00 60.65 59.11 1f95 s ILE 74 Cb -0.04 -1.00 0.03 0.00 0.13 0.00 0.00 42.46 41.58 1f95 s ILE 74 CO -0.01 0.00 0.34 -0.47 -1.91 0.00 0.00 174.94 172.89 1f95 s TYR 75 N -0.77 -0.36 -0.21 3.50 6.14 0.20 -0.54 117.35 125.31 1f95 s TYR 75 Ca -0.00 0.87 -0.28 0.00 0.64 0.00 0.00 57.07 58.30 1f95 s TYR 75 Cb -0.02 0.13 0.11 0.00 0.42 0.00 0.00 41.96 42.61 1f95 s TYR 75 CO -0.00 -0.20 0.96 -0.59 0.64 0.00 0.00 175.55 176.36 1f95 s PHE 76 N 0.06 -0.48 -0.22 4.97 -0.12 -0.86 -2.12 117.98 119.21 1f95 s PHE 76 Ca -0.01 1.02 -0.20 0.00 -0.05 0.00 0.00 56.93 57.69 1f95 s PHE 76 Cb -0.03 0.39 -0.03 0.00 -0.63 0.00 0.00 43.02 42.73 1f95 s PHE 76 CO 0.01 -0.32 0.59 0.71 -0.05 0.00 0.00 175.22 176.16 1f95 s TYR 77 N -0.41 3.34 -0.16 3.49 2.02 -0.18 -1.34 117.35 124.12 1f95 s TYR 77 Ca -0.00 0.84 0.00 0.00 -0.37 0.00 0.00 57.07 57.54 1f95 s TYR 77 Cb -0.03 -2.77 -0.00 0.00 -0.40 0.00 0.00 41.96 38.76 1f95 s TYR 77 CO -0.01 -0.20 -0.15 -1.17 -1.57 0.00 0.00 175.55 172.45 1f95 s LEU 78 N 2.03 2.49 -1.47 -1.29 2.96 0.15 0.11 118.68 123.66 1f95 s LEU 78 Ca 0.26 -0.46 -0.12 0.00 -0.22 0.00 0.00 54.13 53.59 1f95 s LEU 78 Cb -0.16 -1.57 0.08 0.00 0.50 0.00 0.00 46.19 45.05 1f95 s LEU 78 CO 0.10 0.08 0.77 0.61 -1.32 0.00 0.00 176.35 176.58 1f95 n GLY 79 N 4.07 -0.49 3.46 7.98 0.00 -0.26 -0.46 105.19 119.49 1f95 n GLY 79 Ca -0.19 0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.98 1f95 n GLY 79 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1f95 n GLN 80 N -4.28 0.00 -2.72 1.61 6.02 -1.26 -4.75 117.38 112.00 1f95 n GLN 80 Ca 0.01 0.00 -0.41 0.00 -0.01 0.00 0.00 57.00 56.59 1f95 n GLN 80 Cb 0.54 -0.28 -0.04 0.00 1.02 0.00 0.00 30.24 31.48 1f95 n GLN 80 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 1f95 s VAL 81 N -0.68 4.55 0.31 5.09 -7.23 0.39 -4.89 120.40 117.93 1f95 s VAL 81 Ca 0.00 2.06 -0.27 0.00 -1.81 0.00 0.00 61.98 61.96 1f95 s VAL 81 Cb 0.00 -4.32 -0.09 0.00 0.56 0.00 0.00 36.38 32.53 1f95 s VAL 81 CO 0.00 0.29 1.03 0.00 -0.31 0.00 0.00 175.10 176.11 1f95 s ALA 82 N 0.15 3.27 -0.24 1.32 0.00 -0.03 0.32 121.76 126.55 1f95 s ALA 82 Ca 0.48 0.73 -0.04 0.00 0.00 0.00 0.00 51.96 53.12 1f95 s ALA 82 Cb -0.23 -3.27 0.09 0.00 0.00 0.00 0.00 23.12 19.71 1f95 s ALA 82 CO 0.30 -0.05 0.12 0.42 0.00 0.00 0.00 175.76 176.54 1f95 s ILE 83 N -1.38 -0.08 -0.07 0.00 1.01 -0.45 -1.65 121.20 118.57 1f95 s ILE 83 Ca 0.48 -0.53 -0.05 0.00 0.00 0.00 0.00 60.65 60.56 1f95 s ILE 83 Cb -0.26 -0.82 -0.04 0.00 0.01 0.00 0.00 42.46 41.35 1f95 s ILE 83 CO 0.33 -0.55 0.16 -0.22 0.00 0.00 0.00 174.94 174.65 1f95 s LEU 84 N 2.12 4.38 -0.12 2.97 2.96 0.17 -2.03 118.68 129.13 1f95 s LEU 84 Ca 0.06 0.42 -0.07 0.00 -0.22 0.00 0.00 54.13 54.32 1f95 s LEU 84 Cb -0.16 -2.31 0.04 0.00 0.50 0.00 0.00 46.19 44.27 1f95 s LEU 84 CO -0.26 0.35 0.29 -0.22 -1.32 0.00 0.00 176.35 175.19 1f95 s LEU 85 N -1.42 0.44 -0.29 -0.68 2.96 0.30 -0.82 118.68 119.17 1f95 s LEU 85 Ca 0.20 0.62 -0.25 0.00 -0.22 0.00 0.00 54.13 54.48 1f95 s LEU 85 Cb -0.12 0.93 0.18 0.00 0.50 0.00 0.00 46.19 47.68 1f95 s LEU 85 CO 0.10 -0.15 1.38 0.72 -1.32 0.00 0.00 176.35 177.08 1f95 s PHE 86 N 0.98 -0.11 0.11 5.38 -0.71 -0.58 0.30 117.98 123.35 1f95 s PHE 86 Ca -0.07 0.27 -0.30 0.00 -1.04 0.00 0.00 56.93 55.80 1f95 s PHE 86 Cb -0.08 0.47 -0.06 0.00 -1.21 0.00 0.00 43.02 42.14 1f95 s PHE 86 CO -0.07 -0.06 0.99 0.15 -1.34 0.00 0.00 175.22 174.90 1f95 s LYS 87 N 0.01 4.66 -0.34 1.99 1.02 -0.34 0.17 119.74 126.91 1f95 s LYS 87 Ca 0.07 1.50 0.14 0.00 0.02 0.00 0.00 55.97 57.70 1f95 s LYS 87 Cb -0.05 -3.37 0.43 0.00 -0.52 0.00 0.00 37.83 34.32 1f95 s LYS 87 CO -0.14 0.15 1.37 0.43 -0.92 0.00 0.00 175.35 176.24 1f95 n SER 88 N 2.88 -0.78 0.00 2.83 7.64 -0.92 -0.66 113.62 124.61 1f95 n SER 88 Ca 0.03 -2.29 0.00 0.00 1.01 0.00 0.00 58.87 57.62 1f95 n SER 88 Cb 0.49 0.45 0.02 0.00 -1.01 0.00 0.00 64.21 64.16 1f95 n SER 88 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64