#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hfe s LYS 37 N 0.00 4.67 0.48 7.34 1.02 -1.26 -5.05 119.74 126.94 1hfe s LYS 37 Ca 0.00 1.34 -0.03 0.00 0.02 0.00 0.00 55.97 57.30 1hfe s LYS 37 Cb 0.00 -3.35 -0.01 0.00 -0.52 0.00 0.00 37.83 33.95 1hfe s LYS 37 CO 0.00 0.32 0.75 -0.65 -0.92 0.00 0.00 175.35 174.85 1hfe s GLN 38 N -0.33 3.23 0.29 1.68 -1.52 -1.26 -4.95 119.66 116.80 1hfe s GLN 38 Ca 0.43 -0.13 0.03 0.00 -1.95 0.00 0.00 55.36 53.74 1hfe s GLN 38 Cb -0.23 -2.44 0.74 0.00 -0.22 0.00 0.00 33.01 30.86 1hfe s GLN 38 CO 0.28 -0.30 1.66 0.82 -0.25 0.00 0.00 175.29 177.50 1hfe h ILE 39 N 0.25 0.35 -0.52 1.08 1.08 -1.96 -0.14 117.51 117.64 1hfe h ILE 39 Ca -0.47 -0.09 0.04 0.00 -0.39 0.00 0.00 64.86 63.96 1hfe h ILE 39 Cb 1.23 0.07 -0.03 0.00 -3.07 0.00 0.00 36.82 35.03 1hfe h ILE 39 CO 0.60 0.05 0.35 0.50 -0.69 0.00 0.00 178.15 178.95 1hfe h LYS 40 N 0.26 0.54 -0.19 2.37 3.64 -1.94 -0.12 116.57 121.12 1hfe h LYS 40 Ca 0.57 -0.03 -0.19 0.00 -1.27 0.00 0.00 60.65 59.72 1hfe h LYS 40 Cb 1.14 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.84 1hfe h LYS 40 CO -0.62 0.36 -0.64 -0.44 -2.27 0.00 0.00 179.45 175.84 1hfe h ASP 41 N 0.56 0.79 -0.04 4.20 3.32 -1.41 -1.63 116.42 122.20 1hfe h ASP 41 Ca 0.21 -0.46 -0.12 0.00 0.02 0.00 0.00 57.03 56.69 1hfe h ASP 41 Cb 0.15 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.46 1hfe h ASP 41 CO -0.06 1.23 -0.34 1.88 -1.72 0.00 0.00 179.24 180.23 1hfe h TYR 42 N 0.50 0.61 -0.45 4.55 0.05 -0.94 0.54 116.97 121.84 1hfe h TYR 42 Ca -0.01 -0.16 -0.03 0.00 0.05 0.00 0.00 58.73 58.58 1hfe h TYR 42 Cb 1.23 -0.14 -0.02 0.00 1.01 0.00 0.00 36.73 38.81 1hfe h TYR 42 CO 0.06 0.80 0.16 0.52 -1.05 0.00 0.00 178.16 178.66 1hfe h MET 43 N 0.45 0.69 -0.58 4.88 2.86 -0.89 -1.71 114.93 120.63 1hfe h MET 43 Ca 0.05 -0.14 -0.07 0.00 -2.06 0.00 0.00 59.70 57.49 1hfe h MET 43 Cb 0.81 -0.11 -0.02 0.00 0.06 0.00 0.00 31.60 32.34 1hfe h MET 43 CO 0.07 0.65 0.10 -0.07 1.06 0.00 0.00 176.91 178.71 1hfe h LEU 44 N 0.59 0.87 -0.73 1.22 3.38 -0.99 -1.11 115.31 118.54 1hfe h LEU 44 Ca 0.15 -0.19 0.03 0.00 0.09 0.00 0.00 57.88 57.97 1hfe h LEU 44 Cb 0.23 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 40.70 1hfe h LEU 44 CO -0.01 0.88 0.46 0.44 0.09 0.00 0.00 178.44 180.30 1hfe h ASP 45 N 0.87 0.75 -0.19 -0.43 3.32 -0.29 0.28 116.42 120.74 1hfe h ASP 45 Ca 0.18 0.00 -0.05 0.00 0.02 0.00 0.00 57.03 57.18 1hfe h ASP 45 Cb 0.38 -0.16 -0.00 0.00 0.22 0.00 0.00 39.33 39.77 1hfe h ASP 45 CO 0.01 0.51 -0.10 0.03 -1.72 0.00 0.00 179.24 177.97 1hfe h ARG 46 N 0.89 0.40 -0.46 3.56 3.08 -0.95 -1.37 114.38 119.54 1hfe h ARG 46 Ca 0.30 -0.18 -0.01 0.00 0.07 0.00 0.00 59.98 60.16 1hfe h ARG 46 Cb 0.04 -0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.06 1hfe h ARG 46 CO -0.12 0.70 0.25 0.82 -1.07 0.00 0.00 179.97 180.55 1hfe h ILE 47 N 0.08 1.16 0.00 2.04 2.04 -0.83 -1.83 117.51 120.17 1hfe h ILE 47 Ca 0.04 -0.42 -0.07 0.00 1.00 0.00 0.00 64.86 65.41 1hfe h ILE 47 Cb 0.59 0.61 -0.01 0.00 -0.74 0.00 0.00 36.82 37.27 1hfe h ILE 47 CO 0.03 0.17 -0.35 0.78 0.00 0.00 0.00 178.15 178.78 1hfe h ASN 48 N 0.60 0.00 -0.50 1.72 2.35 -0.43 -1.94 115.58 117.37 1hfe h ASN 48 Ca 0.16 0.00 -0.08 0.00 -0.55 0.00 0.00 56.30 55.83 1hfe h ASN 48 Cb 0.05 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.40 1hfe h ASN 48 CO -0.03 0.35 0.01 1.23 -1.65 0.00 0.00 177.43 177.35 1hfe h GLY 49 N 1.21 1.00 0.67 2.83 0.00 -0.58 0.16 103.07 108.36 1hfe h GLY 49 Ca -0.00 -0.69 -0.01 0.00 0.00 0.00 0.00 47.33 46.63 1hfe h GLY 49 CO 0.05 0.64 -0.02 -2.08 0.00 0.00 0.00 176.54 175.12 1hfe h VAL 50 N 0.86 1.30 -0.16 4.60 2.07 -0.66 -1.54 116.25 122.71 1hfe h VAL 50 Ca 0.16 -0.94 -0.04 0.00 0.82 0.00 0.00 66.70 66.70 1hfe h VAL 50 Cb 0.49 1.82 -0.01 0.00 -1.52 0.00 0.00 31.29 32.06 1hfe h VAL 50 CO 0.02 0.26 -0.09 1.88 0.02 0.00 0.00 177.57 179.66 1hfe h TYR 51 N -0.24 0.26 -0.68 1.57 0.05 -1.22 -0.65 116.97 116.06 1hfe h TYR 51 Ca 0.01 -0.02 -0.07 0.00 0.05 0.00 0.00 58.73 58.70 1hfe h TYR 51 Cb 0.42 -0.08 -0.03 0.00 1.01 0.00 0.00 36.73 38.06 1hfe h TYR 51 CO 0.06 0.35 0.15 0.78 -1.05 0.00 0.00 178.16 178.45 1hfe h GLY 52 N 0.69 1.17 0.82 3.88 0.00 -0.41 -1.55 103.07 107.66 1hfe h GLY 52 Ca 0.05 -0.73 -0.06 0.00 0.00 0.00 0.00 47.33 46.59 1hfe h GLY 52 CO 0.02 0.68 -0.10 0.00 0.00 0.00 0.00 176.54 177.13 1hfe h ALA 53 N 1.13 0.30 -0.44 3.60 0.00 -0.48 -3.14 119.26 120.23 1hfe h ALA 53 Ca 0.21 -0.29 0.09 0.00 0.00 0.00 0.00 54.91 54.92 1hfe h ALA 53 Cb 0.38 -0.07 -0.08 0.00 0.00 0.00 0.00 17.79 18.02 1hfe h ALA 53 CO 0.00 0.14 -0.06 0.22 0.00 0.00 0.00 179.25 179.55 1hfe h ASP 54 N 0.14 -0.31 -0.39 0.00 3.58 -0.88 -1.08 116.42 117.49 1hfe h ASP 54 Ca 0.05 0.12 0.11 0.00 0.42 0.00 0.00 57.03 57.72 1hfe h ASP 54 Cb 0.60 0.23 -0.02 0.00 1.72 0.00 0.00 39.33 41.86 1hfe h ASP 54 CO 0.03 -0.11 0.28 0.00 -2.88 0.00 0.00 179.24 176.56 1hfe h ALA 55 N 1.42 2.32 -0.01 -0.78 0.00 -1.24 -1.01 119.26 119.96 1hfe h ALA 55 Ca 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.11 1hfe h ALA 55 Cb 0.33 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.14 1hfe h ALA 55 CO -0.41 -0.43 -0.23 1.63 0.00 0.00 0.00 179.25 179.80 1hfe n LYS 56 N -4.43 1.02 -2.35 0.00 5.02 -0.44 -4.90 118.16 112.08 1hfe n LYS 56 Ca 0.06 -0.63 -0.42 0.00 -2.02 0.00 0.00 58.31 55.30 1hfe n LYS 56 Cb 0.44 -1.49 -0.03 0.00 -0.02 0.00 0.00 35.03 33.94 1hfe n LYS 56 CO 0.00 0.00 0.00 -0.06 -0.52 0.00 0.00 177.40 176.82 1hfe s PHE 57 N -2.41 3.35 0.32 2.13 0.40 -0.39 -4.91 117.98 116.46 1hfe s PHE 57 Ca 0.26 1.18 -0.00 0.00 -0.60 0.00 0.00 56.93 57.77 1hfe s PHE 57 Cb 0.19 -3.50 0.52 0.00 0.51 0.00 0.00 43.02 40.75 1hfe s PHE 57 CO 0.49 -1.62 1.97 -1.35 0.70 0.00 0.00 175.22 175.42 1hfe h PRO 58 N 6.89 0.95 -4.93 0.24 0.11 -1.90 -3.38 132.00 129.98 1hfe h PRO 58 Ca -0.41 -0.07 -0.66 0.00 0.11 0.00 0.00 66.00 64.97 1hfe h PRO 58 Cb 1.21 -0.21 -0.26 0.00 0.11 0.00 0.00 31.00 31.85 1hfe h PRO 58 CO 0.83 0.65 -0.67 0.08 -0.21 0.00 0.00 178.00 178.69 1hfe s VAL 59 N -5.76 3.78 -0.13 3.15 1.01 -1.26 -5.00 120.40 116.19 1hfe s VAL 59 Ca -0.11 -0.48 0.18 0.00 0.00 0.00 0.00 61.98 61.57 1hfe s VAL 59 Cb 0.17 -2.81 -0.18 0.00 0.00 0.00 0.00 36.38 33.57 1hfe s VAL 59 CO 0.78 0.29 0.65 0.54 0.00 0.00 0.00 175.10 177.37 1hfe n ARG 60 N 4.85 0.64 -4.65 2.72 5.12 -1.26 -4.98 116.66 119.10 1hfe n ARG 60 Ca -0.17 0.11 -0.31 0.00 -1.93 0.00 0.00 57.85 55.56 1hfe n ARG 60 Cb 0.50 -1.71 -0.13 0.00 -1.16 0.00 0.00 32.46 29.96 1hfe n ARG 60 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1hfe s ALA 61 N -2.97 2.56 0.35 7.54 0.00 -1.26 -5.05 121.76 122.93 1hfe s ALA 61 Ca -0.05 -1.22 0.06 0.00 0.00 0.00 0.00 51.96 50.75 1hfe s ALA 61 Cb 0.09 -0.69 0.73 0.00 0.00 0.00 0.00 23.12 23.25 1hfe s ALA 61 CO 0.83 0.57 1.92 0.77 0.00 0.00 0.00 175.76 179.85 1hfe h SER 62 N 4.48 0.71 0.06 0.00 0.02 -2.00 -1.99 113.55 114.83 1hfe h SER 62 Ca -0.48 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.49 1hfe h SER 62 Cb 1.16 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 63.56 1hfe h SER 62 CO 0.47 0.43 0.00 0.06 -1.14 0.00 0.00 176.83 176.64 1hfe h GLN 63 N 0.78 0.00 -0.62 3.45 -0.00 -2.02 -2.26 115.11 114.44 1hfe h GLN 63 Ca 0.37 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 59.02 1hfe h GLN 63 Cb 0.40 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.88 1hfe h GLN 63 CO -0.14 0.00 0.00 -0.25 -0.00 0.00 0.00 178.83 178.44 1hfe n ASP 64 N -2.86 3.81 -4.58 0.06 8.00 -0.75 -4.88 116.55 115.35 1hfe n ASP 64 Ca -0.02 -2.00 -0.42 0.00 0.71 0.00 0.00 54.79 53.06 1hfe n ASP 64 Cb 0.08 -0.41 -0.02 0.00 -0.02 0.00 0.00 41.12 40.74 1hfe n ASP 64 CO 0.00 0.00 0.00 0.21 -0.39 0.00 0.00 177.20 177.02 1hfe s ASN 65 N -1.18 6.16 0.26 -2.24 3.84 -0.85 -4.89 114.94 116.03 1hfe s ASN 65 Ca 0.46 0.52 -0.01 0.00 0.21 0.00 0.00 52.86 54.04 1hfe s ASN 65 Cb 0.25 -2.54 0.55 0.00 -0.55 0.00 0.00 41.25 38.96 1hfe s ASN 65 CO 0.33 -1.64 1.73 0.74 -2.79 0.00 0.00 177.10 175.47 1hfe h THR 66 N 6.45 0.63 -0.11 -5.21 2.02 -1.90 -0.32 112.91 114.47 1hfe h THR 66 Ca -0.27 -0.17 -0.12 0.00 0.77 0.00 0.00 66.41 66.62 1hfe h THR 66 Cb 1.10 0.09 -0.01 0.00 -1.74 0.00 0.00 68.15 67.59 1hfe h THR 66 CO 1.14 0.09 -0.45 1.56 0.37 0.00 0.00 175.52 178.23 1hfe h GLN 67 N 0.50 0.27 -0.33 6.66 4.20 -1.99 -1.41 115.11 123.01 1hfe h GLN 67 Ca 0.47 -0.14 -0.18 0.00 0.06 0.00 0.00 58.65 58.86 1hfe h GLN 67 Cb 0.75 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.53 1hfe h GLN 67 CO -0.42 0.68 -0.49 0.28 -0.67 0.00 0.00 178.83 178.20 1hfe h VAL 68 N 0.22 1.27 -0.90 -0.54 2.07 -1.78 -1.41 116.25 115.18 1hfe h VAL 68 Ca 0.02 -1.67 0.03 0.00 0.82 0.00 0.00 66.70 65.89 1hfe h VAL 68 Cb 0.89 1.53 -0.05 0.00 -1.52 0.00 0.00 31.29 32.14 1hfe h VAL 68 CO 0.07 0.55 0.59 0.11 0.02 0.00 0.00 177.57 178.91 1hfe h LYS 69 N 0.71 1.13 -0.55 1.57 1.57 -0.71 -1.58 116.57 118.71 1hfe h LYS 69 Ca 0.03 -0.07 -0.09 0.00 -1.87 0.00 0.00 60.65 58.65 1hfe h LYS 69 Cb 1.09 -0.25 -0.02 0.00 0.08 0.00 0.00 32.23 33.13 1hfe h LYS 69 CO 0.11 0.75 -0.03 0.00 -0.57 0.00 0.00 179.45 179.71 1hfe h ALA 70 N 1.46 0.91 -0.44 3.86 0.00 -1.00 0.31 119.26 124.37 1hfe h ALA 70 Ca 0.35 -0.31 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 1hfe h ALA 70 Cb -0.04 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 1hfe h ALA 70 CO -0.09 0.64 0.27 1.25 0.00 0.00 0.00 179.25 181.32 1hfe h LEU 71 N 0.88 0.52 -0.27 0.00 5.85 -0.34 -0.59 115.31 121.35 1hfe h LEU 71 Ca 0.16 -0.04 -0.15 0.00 0.84 0.00 0.00 57.88 58.68 1hfe h LEU 71 Cb 0.55 -0.13 -0.00 0.00 0.37 0.00 0.00 40.66 41.45 1hfe h LEU 71 CO 0.03 0.41 -0.42 1.88 -0.34 0.00 0.00 178.44 180.00 1hfe h TYR 72 N 0.58 0.95 -0.57 1.25 0.05 -1.08 -0.22 116.97 117.92 1hfe h TYR 72 Ca 0.16 -0.32 -0.09 0.00 0.05 0.00 0.00 58.73 58.53 1hfe h TYR 72 Cb -0.02 -0.18 -0.02 0.00 1.01 0.00 0.00 36.73 37.51 1hfe h TYR 72 CO -0.04 1.11 0.02 -0.22 -1.05 0.00 0.00 178.16 177.98 1hfe h LYS 73 N 0.51 0.99 -0.02 4.88 3.64 -0.81 0.70 116.57 126.47 1hfe h LYS 73 Ca 0.03 -0.31 0.00 0.00 -1.27 0.00 0.00 60.65 59.10 1hfe h LYS 73 Cb 1.01 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.74 1hfe h LYS 73 CO 0.10 0.98 -0.41 -1.13 -2.27 0.00 0.00 179.45 176.72 1hfe n SER 74 N -4.25 2.11 0.16 4.20 3.41 -0.24 -4.71 113.62 114.30 1hfe n SER 74 Ca 0.02 -1.56 0.00 0.00 -0.26 0.00 0.00 58.87 57.08 1hfe n SER 74 Cb 0.33 0.42 0.00 0.00 -0.26 0.00 0.00 64.21 64.70 1hfe n SER 74 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1hfe n TYR 75 N 0.13 -2.91 0.18 7.33 9.36 -0.17 -4.95 117.16 126.13 1hfe n TYR 75 Ca 0.10 0.64 0.06 0.00 3.32 0.00 0.00 57.90 62.02 1hfe n TYR 75 Cb 0.47 1.15 0.19 0.00 -0.63 0.00 0.00 39.34 40.52 1hfe n TYR 75 CO 0.00 0.00 0.00 -0.07 0.22 0.00 0.00 176.86 177.01 1hfe h LEU 76 N 0.00 0.00 0.00 2.98 3.38 -1.38 -3.48 115.31 116.81 1hfe h LEU 76 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1hfe h LEU 76 Cb 0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1hfe h LEU 76 CO 0.00 0.33 0.00 -0.62 0.09 0.00 0.00 178.44 178.24 1hfe n GLU 77 N -3.26 0.00 -3.65 1.13 1.02 0.24 -4.65 120.64 111.48 1hfe n GLU 77 Ca 0.02 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.02 1hfe n GLU 77 Cb 0.60 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 31.96 1hfe n GLU 77 CO 0.00 0.00 0.00 -1.59 1.18 0.00 0.00 177.13 176.72 1hfe s LYS 78 N 0.00 0.93 0.53 3.49 -2.85 -1.26 -4.57 119.74 116.00 1hfe s LYS 78 Ca 0.00 -0.28 -0.22 0.00 -1.00 0.00 0.00 55.97 54.47 1hfe s LYS 78 Cb 0.00 0.42 -0.06 0.00 -2.06 0.00 0.00 37.83 36.13 1hfe s LYS 78 CO 0.00 -0.31 1.29 -2.30 0.10 0.00 0.00 175.35 174.13 1hfe n PRO 79 N 0.59 1.64 -1.18 1.78 -0.02 -1.26 -1.88 135.00 134.66 1hfe n PRO 79 Ca -0.19 0.60 -0.06 0.00 -2.02 0.00 0.00 63.50 61.83 1hfe n PRO 79 Cb 0.59 -2.49 -0.03 0.00 -0.02 0.00 0.00 33.50 31.56 1hfe n PRO 79 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 1hfe n LEU 80 N -0.74 -0.09 0.00 2.45 4.77 -1.26 -5.00 117.00 117.14 1hfe n LEU 80 Ca 0.10 0.15 -0.02 0.00 -0.03 0.00 0.00 56.01 56.21 1hfe n LEU 80 Cb 0.44 -1.93 0.02 0.00 -2.33 0.00 0.00 43.42 39.62 1hfe n LEU 80 CO 0.54 -0.69 0.07 0.61 -1.33 0.00 0.00 177.39 176.59 1hfe n GLY 81 N -0.78 -1.09 0.41 -0.72 0.00 -0.79 -4.70 105.19 97.52 1hfe n GLY 81 Ca -0.06 -1.68 -0.15 0.00 0.00 0.00 0.00 46.02 44.12 1hfe n GLY 81 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 1hfe h HIS 82 N -1.04 -1.09 -0.79 1.61 2.76 -1.87 -0.25 115.15 114.49 1hfe h HIS 82 Ca -0.03 -0.00 0.08 0.00 -2.20 0.00 0.00 60.37 58.21 1hfe h HIS 82 Cb 0.10 0.40 -0.05 0.00 1.55 0.00 0.00 27.41 29.40 1hfe h HIS 82 CO 0.00 -0.58 0.52 0.87 -1.30 0.00 0.00 177.93 177.44 1hfe h LYS 83 N -0.92 0.76 0.03 5.26 1.57 -1.92 -1.83 116.57 119.52 1hfe h LYS 83 Ca -0.07 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.66 1hfe h LYS 83 Cb 0.76 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.90 1hfe h LYS 83 CO 0.04 0.50 -0.02 0.77 -0.57 0.00 0.00 179.45 180.17 1hfe h SER 84 N 0.78 -0.04 -0.30 0.86 0.02 -1.75 -0.48 113.55 112.64 1hfe h SER 84 Ca 0.36 -0.10 0.07 0.00 -0.84 0.00 0.00 61.79 61.27 1hfe h SER 84 Cb 0.36 0.01 -0.07 0.00 0.14 0.00 0.00 62.40 62.85 1hfe h SER 84 CO -0.13 0.08 -0.14 -0.74 -1.14 0.00 0.00 176.83 174.76 1hfe h HIS 85 N -0.15 -0.33 -0.49 3.45 -0.00 -0.63 0.31 115.15 117.31 1hfe h HIS 85 Ca -0.00 0.03 -0.09 0.00 -0.00 0.00 0.00 60.37 60.31 1hfe h HIS 85 Cb 0.14 0.19 -0.02 0.00 -0.00 0.00 0.00 27.41 27.73 1hfe h HIS 85 CO -0.04 -0.21 -0.06 -0.44 -0.00 0.00 0.00 177.93 177.18 1hfe h ASP 86 N -0.09 0.89 0.03 3.26 5.19 -1.20 -3.22 116.42 121.28 1hfe h ASP 86 Ca 0.16 -0.33 -0.37 0.00 -0.62 0.00 0.00 57.03 55.86 1hfe h ASP 86 Cb 0.33 -0.24 -0.07 0.00 0.18 0.00 0.00 39.33 39.53 1hfe h ASP 86 CO -0.36 1.02 -2.38 0.18 -3.12 0.00 0.00 179.24 174.58 1hfe n LEU 87 N -4.28 1.33 -0.00 1.55 4.77 -0.20 -4.69 117.00 115.48 1hfe n LEU 87 Ca 0.01 -0.03 0.08 0.00 -0.03 0.00 0.00 56.01 56.04 1hfe n LEU 87 Cb 0.35 -0.14 -0.11 0.00 -2.33 0.00 0.00 43.42 41.20 1hfe n LEU 87 CO 0.43 0.68 -0.18 0.18 -1.33 0.00 0.00 177.39 177.18 1hfe n LEU 88 N -3.00 0.65 -4.71 2.23 4.77 0.10 -5.00 117.00 112.04 1hfe n LEU 88 Ca -0.37 -0.40 -0.23 0.00 -0.03 0.00 0.00 56.01 54.98 1hfe n LEU 88 Cb 1.08 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 42.11 1hfe n LEU 88 CO 0.36 0.16 -0.22 -1.00 -1.33 0.00 0.00 177.39 175.36 1hfe s HIS 89 N -2.75 2.70 0.05 -1.77 3.76 -0.87 -4.98 115.29 111.43 1hfe s HIS 89 Ca 0.04 -0.36 -0.01 0.00 -0.15 0.00 0.00 55.06 54.58 1hfe s HIS 89 Cb 0.13 -1.56 0.01 0.00 1.11 0.00 0.00 32.58 32.26 1hfe s HIS 89 CO 0.71 0.39 0.09 -2.37 -0.85 0.00 0.00 174.74 172.72 1hfe n THR 90 N -1.10 0.00 -4.39 1.30 5.66 -1.26 -4.82 114.28 109.67 1hfe n THR 90 Ca -0.04 -0.20 -0.20 0.00 -3.05 0.00 0.00 64.05 60.56 1hfe n THR 90 Cb 0.61 0.15 -0.10 0.00 -1.55 0.00 0.00 70.33 69.44 1hfe n THR 90 CO 0.00 0.00 0.00 -1.00 -3.05 0.00 0.00 175.07 171.02 1hfe s HIS 91 N -6.43 1.82 0.17 1.09 3.76 -1.26 -5.16 115.29 109.29 1hfe s HIS 91 Ca 0.03 -0.66 0.11 0.00 -0.15 0.00 0.00 55.06 54.39 1hfe s HIS 91 Cb -0.00 -0.97 -0.04 0.00 1.11 0.00 0.00 32.58 32.68 1hfe s HIS 91 CO 0.02 0.29 -0.25 -1.58 -0.85 0.00 0.00 174.74 172.37 1hfe s TRP 92 N -3.02 2.30 0.09 1.40 0.52 -1.26 -5.14 118.94 113.83 1hfe s TRP 92 Ca 0.27 -0.37 0.08 0.00 0.02 0.00 0.00 56.10 56.10 1hfe s TRP 92 Cb 0.02 -1.18 -0.03 0.00 -1.15 0.00 0.00 33.47 31.13 1hfe s TRP 92 CO 0.10 0.45 -0.21 -0.06 0.02 0.00 0.00 176.95 177.25 1hfe s PHE 93 N -1.47 1.78 -0.54 -1.98 0.08 -1.26 -5.09 117.98 109.50 1hfe s PHE 93 Ca 0.18 -0.41 -0.28 0.00 0.12 0.00 0.00 56.93 56.54 1hfe s PHE 93 Cb -0.09 -0.99 0.02 0.00 -0.57 0.00 0.00 43.02 41.39 1hfe s PHE 93 CO 0.09 0.18 1.29 0.34 -0.10 0.00 0.00 175.22 177.01 1hfe s ASP 94 N -1.76 6.34 -0.22 1.36 -1.08 -1.26 -4.84 116.67 115.21 1hfe s ASP 94 Ca 0.06 0.28 0.14 0.00 -0.52 0.00 0.00 52.55 52.52 1hfe s ASP 94 Cb -0.10 -2.55 0.56 0.00 -1.46 0.00 0.00 42.92 39.38 1hfe s ASP 94 CO 0.04 -1.53 1.49 0.29 0.52 0.00 0.00 175.17 175.98 1hfe n LYS 95 N 8.42 2.88 0.15 4.34 5.02 -1.26 -4.70 118.16 133.01 1hfe n LYS 95 Ca 0.11 -2.95 0.13 0.00 -2.02 0.00 0.00 58.31 53.58 1hfe n LYS 95 Cb 0.49 -1.90 0.49 0.00 -0.02 0.00 0.00 35.03 34.08 1hfe n LYS 95 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1hfe h SER 96 N 1.82 0.00 -0.47 4.39 4.64 -2.03 -3.35 113.55 118.56 1hfe h SER 96 Ca 0.08 0.00 0.09 0.00 -0.47 0.00 0.00 61.79 61.49 1hfe h SER 96 Cb 1.63 0.00 -0.09 0.00 -0.31 0.00 0.00 62.40 63.62 1hfe h SER 96 CO 0.33 0.00 -0.14 0.50 -0.87 0.00 0.00 176.83 176.65 1hfe h LYS 97 N 0.00 -0.03 0.20 4.77 3.64 -1.99 -0.63 116.57 122.53 1hfe h LYS 97 Ca 0.00 0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.39 1hfe h LYS 97 Cb 0.49 0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.28 1hfe h LYS 97 CO 0.00 -0.02 -0.38 0.78 -2.27 0.00 0.00 179.45 177.56 1hfe h GLY 98 N -0.03 -0.80 1.42 5.01 0.00 -1.99 0.57 103.07 107.24 1hfe h GLY 98 Ca 0.23 0.45 -0.08 0.00 0.00 0.00 0.00 47.33 47.93 1hfe h GLY 98 CO -0.50 -0.28 -0.06 -2.08 0.00 0.00 0.00 176.54 173.63 1hfe h VAL 99 N -0.67 1.24 -0.31 4.60 2.07 -1.78 -0.95 116.25 120.46 1hfe h VAL 99 Ca 0.01 -1.04 -0.02 0.00 0.82 0.00 0.00 66.70 66.47 1hfe h VAL 99 Cb 0.66 0.99 -0.01 0.00 -1.52 0.00 0.00 31.29 31.41 1hfe h VAL 99 CO -0.18 0.36 0.11 0.11 0.02 0.00 0.00 177.57 177.99 1hfe h LYS 100 N 0.65 0.47 -0.27 1.57 1.57 -0.77 0.37 116.57 120.16 1hfe h LYS 100 Ca 0.12 -0.09 -0.11 0.00 -1.87 0.00 0.00 60.65 58.70 1hfe h LYS 100 Cb 0.49 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.72 1hfe h LYS 100 CO 0.03 0.50 -0.28 0.93 -0.57 0.00 0.00 179.45 180.06 1hfe h GLU 101 N 0.34 0.54 -0.18 3.15 5.08 -0.70 -0.33 114.58 122.48 1hfe h GLU 101 Ca 0.10 -0.22 -0.12 0.00 -1.00 0.00 0.00 59.36 58.12 1hfe h GLU 101 Cb 0.22 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 1hfe h GLU 101 CO -0.01 0.77 -0.40 -0.07 -1.00 0.00 0.00 179.01 178.30 1hfe h LEU 102 N 0.47 0.43 -0.08 1.33 3.38 -0.99 -1.95 115.31 117.90 1hfe h LEU 102 Ca 0.06 -0.19 -0.04 0.00 0.09 0.00 0.00 57.88 57.81 1hfe h LEU 102 Cb 0.73 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 41.35 1hfe h LEU 102 CO 0.06 0.79 -0.12 0.74 0.09 0.00 0.00 178.44 180.00 1hfe h THR 103 N 0.34 1.39 0.00 0.22 2.02 -0.33 -0.26 112.91 116.29 1hfe h THR 103 Ca 0.03 -1.35 -0.04 0.00 0.77 0.00 0.00 66.41 65.82 1hfe h THR 103 Cb 0.86 2.10 -0.01 0.00 -1.74 0.00 0.00 68.15 69.36 1hfe h THR 103 CO 0.07 0.38 -0.19 0.71 0.37 0.00 0.00 175.52 176.86 1hfe h THR 104 N -0.23 0.75 0.00 3.16 1.35 -1.05 -0.63 112.91 116.26 1hfe h THR 104 Ca 0.01 -0.76 0.00 0.00 -0.55 0.00 0.00 66.41 65.11 1hfe h THR 104 Cb 0.67 1.46 0.00 0.00 -1.73 0.00 0.00 68.15 68.55 1hfe h THR 104 CO 0.03 0.18 0.00 0.00 -0.25 0.00 0.00 175.52 175.48 1hfe n ALA 105 N -2.33 2.17 -0.46 6.62 0.00 -0.74 -4.91 120.51 120.86 1hfe n ALA 105 Ca -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.38 1hfe n ALA 105 Cb 0.29 -1.44 0.00 0.00 0.00 0.00 0.00 19.45 18.31 1hfe n ALA 105 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1hfe n GLY 106 N 1.12 0.74 0.21 0.00 0.00 -0.24 -4.93 105.19 102.07 1hfe n GLY 106 Ca 0.06 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.17 1hfe n GLY 106 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1hfe h LYS 107 N 3.86 0.00 -5.57 1.61 1.57 -1.27 -3.44 116.57 113.34 1hfe h LYS 107 Ca 0.00 0.00 -0.46 0.00 -1.87 0.00 0.00 60.65 58.32 1hfe h LYS 107 Cb 0.00 0.00 -0.23 0.00 0.08 0.00 0.00 32.23 32.08 1hfe h LYS 107 CO 0.00 0.19 -0.80 -0.51 -0.57 0.00 0.00 179.45 177.76 1hfe s LEU 108 N -6.42 2.25 0.75 2.94 1.43 -1.02 -4.52 118.68 114.09 1hfe s LEU 108 Ca 0.04 -0.59 -0.10 0.00 -1.03 0.00 0.00 54.13 52.45 1hfe s LEU 108 Cb 0.08 -0.65 0.06 0.00 0.03 0.00 0.00 46.19 45.71 1hfe s LEU 108 CO 0.66 -0.01 1.10 -2.16 0.23 0.00 0.00 176.35 176.18 1hfe s PRO 109 N -1.60 2.22 0.21 1.29 0.04 -1.26 -4.23 135.00 131.67 1hfe s PRO 109 Ca 0.01 0.05 -0.32 0.00 0.04 0.00 0.00 61.00 60.78 1hfe s PRO 109 Cb -0.09 -2.05 -0.14 0.00 0.04 0.00 0.00 34.50 32.26 1hfe s PRO 109 CO 0.02 -1.35 1.40 -1.71 0.04 0.00 0.00 177.00 175.40 1hfe n ASN 110 N -3.11 2.58 0.28 6.66 2.85 -1.26 -4.84 115.26 118.43 1hfe n ASN 110 Ca 0.08 1.13 0.16 0.00 -0.11 0.00 0.00 54.58 55.84 1hfe n ASN 110 Cb 0.60 -1.39 0.91 0.00 1.24 0.00 0.00 39.78 41.14 1hfe n ASN 110 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1hfe h PRO 111 N 4.35 0.00 -0.61 1.20 0.11 -1.97 -1.52 132.00 133.56 1hfe h PRO 111 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 1hfe h PRO 111 Cb 1.28 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.39 1hfe h PRO 111 CO 0.77 0.00 0.00 0.54 -0.21 0.00 0.00 178.00 179.10 1hfe n ARG 112 N -3.81 2.49 -0.28 1.05 1.74 -1.26 -4.65 116.66 111.94 1hfe n ARG 112 Ca -0.02 -2.30 0.10 0.00 -0.77 0.00 0.00 57.85 54.85 1hfe n ARG 112 Cb 0.12 -1.50 0.24 0.00 -1.02 0.00 0.00 32.46 30.30 1hfe n ARG 112 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1hfe h ALA 113 N 4.22 1.13 -0.24 7.54 0.00 -1.63 -0.73 119.26 129.55 1hfe h ALA 113 Ca 0.00 0.20 0.01 0.00 0.00 0.00 0.00 54.91 55.12 1hfe h ALA 113 Cb 0.87 0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.93 1hfe h ALA 113 CO 0.00 -0.40 0.16 0.66 0.00 0.00 0.00 179.25 179.67 1hfe h SER 114 N 0.24 0.23 0.66 0.00 4.64 -1.84 -1.24 113.55 116.23 1hfe h SER 114 Ca 0.49 -0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.79 1hfe h SER 114 Cb 0.92 -0.06 -0.00 0.00 -0.31 0.00 0.00 62.40 62.95 1hfe h SER 114 CO -0.59 0.16 -0.08 -0.33 -0.87 0.00 0.00 176.83 175.13 1hfe h GLU 115 N 0.27 0.00 -0.11 4.77 5.08 -1.49 -2.90 114.58 120.20 1hfe h GLU 115 Ca 0.09 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.45 1hfe h GLU 115 Cb 0.05 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.30 1hfe h GLU 115 CO -0.02 0.08 0.00 1.19 -1.00 0.00 0.00 179.01 179.26 1hfe n PHE 116 N -3.30 0.12 -2.63 4.33 3.72 -0.47 -4.91 117.46 114.32 1hfe n PHE 116 Ca -0.01 -0.06 -0.42 0.00 -0.05 0.00 0.00 57.45 56.91 1hfe n PHE 116 Cb 0.27 -0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.78 1hfe n PHE 116 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 176.76 175.50 1hfe s GLU 117 N -1.85 4.50 0.00 -1.08 2.02 -1.10 -4.88 118.70 116.31 1hfe s GLU 117 Ca 0.30 1.50 0.00 0.00 0.02 0.00 0.00 54.97 56.79 1hfe s GLU 117 Cb 0.20 -3.46 0.00 0.00 0.10 0.00 0.00 34.13 30.98 1hfe s GLU 117 CO 0.30 -0.16 0.00 0.41 0.02 0.00 0.00 175.26 175.83 1hfe n GLY 118 N 3.02 0.46 3.73 -1.39 0.00 -1.26 -5.07 105.19 104.69 1hfe n GLY 118 Ca 0.07 -1.75 -0.35 0.00 0.00 0.00 0.00 46.02 43.99 1hfe n GLY 118 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1hfe s PRO 119 N -2.00 2.43 0.57 1.61 0.02 -1.26 -5.01 135.00 131.35 1hfe s PRO 119 Ca 0.00 1.76 -0.16 0.00 0.02 0.00 0.00 61.00 62.62 1hfe s PRO 119 Cb 0.00 -1.87 -0.05 0.00 0.02 0.00 0.00 34.50 32.60 1hfe s PRO 119 CO 0.00 -1.61 1.04 0.71 -0.33 0.00 0.00 177.00 176.81 1hfe s TYR 120 N -1.89 3.12 0.47 6.54 2.02 -1.26 -4.96 117.35 121.40 1hfe s TYR 120 Ca 0.75 1.50 0.17 0.00 -0.37 0.00 0.00 57.07 59.12 1hfe s TYR 120 Cb -0.29 -2.95 1.17 0.00 -0.40 0.00 0.00 41.96 39.49 1hfe s TYR 120 CO 0.42 -0.89 2.01 -1.35 -1.57 0.00 0.00 175.55 174.16 1hfe h PRO 121 N 0.60 0.23 0.00 -1.71 0.11 -2.02 -2.17 132.00 127.04 1hfe h PRO 121 Ca -0.47 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1hfe h PRO 121 Cb 1.21 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1hfe h PRO 121 CO 0.59 0.15 0.00 0.10 -0.21 0.00 0.00 178.00 178.63 1hfe h TYR 122 N 0.24 0.00 0.00 0.65 -0.00 -2.00 -3.51 116.97 112.35 1hfe h TYR 122 Ca 0.23 0.00 0.00 0.00 0.00 0.00 0.00 58.73 58.96 1hfe h TYR 122 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 36.73 37.33 1hfe h TYR 122 CO -0.00 0.00 0.00 0.39 -0.00 0.00 0.00 178.16 178.55