#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 4.33 0.19 1.45 2.20 -1.26 -5.01 119.74 121.64 1hfe s LYS 37 Ca 0.00 2.07 0.01 0.00 -0.36 0.00 0.00 55.97 57.68 1hfe s LYS 37 Cb 0.00 -3.24 -0.04 0.00 -1.51 0.00 0.00 37.83 33.04 1hfe s LYS 37 CO 0.00 -0.41 0.36 -0.65 -0.36 0.00 0.00 175.35 174.30 1hfe s GLN 38 N 0.90 3.49 0.41 4.03 -1.52 -1.26 -5.00 119.66 120.72 1hfe s GLN 38 Ca 0.63 -0.44 0.22 0.00 -1.95 0.00 0.00 55.36 53.82 1hfe s GLN 38 Cb -0.37 -2.87 1.21 0.00 -0.22 0.00 0.00 33.01 30.76 1hfe s GLN 38 CO 0.32 0.43 1.73 0.97 -0.25 0.00 0.00 175.29 178.49 1hfe h ILE 39 N 1.52 0.41 -0.50 1.08 2.10 -1.95 0.20 117.51 120.37 1hfe h ILE 39 Ca -0.48 -0.10 -0.02 0.00 1.08 0.00 0.00 64.86 65.34 1hfe h ILE 39 Cb 1.19 0.09 -0.02 0.00 -1.09 0.00 0.00 36.82 36.99 1hfe h ILE 39 CO 0.68 0.05 0.24 0.50 -1.08 0.00 0.00 178.15 178.54 1hfe h LYS 40 N 0.29 0.70 -0.37 2.19 3.64 -1.95 -0.37 116.57 120.71 1hfe h LYS 40 Ca 0.66 -0.08 -0.16 0.00 -1.27 0.00 0.00 60.65 59.80 1hfe h LYS 40 Cb 1.82 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 33.50 1hfe h LYS 40 CO -0.32 0.54 -0.40 -0.44 -2.27 0.00 0.00 179.45 176.56 1hfe h ASP 41 N 0.70 0.96 -0.35 4.20 3.32 -1.00 -1.12 116.42 123.13 1hfe h ASP 41 Ca 0.18 -0.44 -0.11 0.00 0.02 0.00 0.00 57.03 56.67 1hfe h ASP 41 Cb 0.07 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.34 1hfe h ASP 41 CO -0.02 1.23 -0.20 1.88 -1.72 0.00 0.00 179.24 180.41 1hfe h TYR 42 N 0.73 0.94 -0.60 4.55 0.05 -1.12 0.09 116.97 121.61 1hfe h TYR 42 Ca 0.06 -0.21 -0.01 0.00 0.05 0.00 0.00 58.73 58.62 1hfe h TYR 42 Cb 0.98 -0.23 -0.03 0.00 1.01 0.00 0.00 36.73 38.47 1hfe h TYR 42 CO 0.06 0.95 0.33 0.52 -1.05 0.00 0.00 178.16 178.97 1hfe h MET 43 N 0.73 0.83 -0.21 4.88 2.86 -0.85 -1.49 114.93 121.68 1hfe h MET 43 Ca 0.10 -0.09 -0.07 0.00 -2.06 0.00 0.00 59.70 57.58 1hfe h MET 43 Cb 0.72 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 32.20 1hfe h MET 43 CO 0.06 0.63 -0.18 -0.07 1.06 0.00 0.00 176.91 178.40 1hfe h LEU 44 N 0.81 0.36 -0.56 1.22 3.38 -0.83 -0.98 115.31 118.70 1hfe h LEU 44 Ca 0.21 -0.10 -0.02 0.00 0.09 0.00 0.00 57.88 58.06 1hfe h LEU 44 Cb 0.04 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 40.66 1hfe h LEU 44 CO -0.03 0.57 0.28 0.44 0.09 0.00 0.00 178.44 179.78 1hfe h ASP 45 N 0.34 0.72 -0.15 -0.43 3.32 -0.18 0.19 116.42 120.24 1hfe h ASP 45 Ca 0.06 -0.12 -0.03 0.00 0.02 0.00 0.00 57.03 56.96 1hfe h ASP 45 Cb 0.52 -0.19 -0.00 0.00 0.22 0.00 0.00 39.33 39.88 1hfe h ASP 45 CO 0.03 0.64 -0.03 0.03 -1.72 0.00 0.00 179.24 178.19 1hfe h ARG 46 N 0.76 0.28 -0.60 3.56 3.08 -0.91 -1.79 114.38 118.75 1hfe h ARG 46 Ca 0.19 -0.11 -0.00 0.00 0.07 0.00 0.00 59.98 60.13 1hfe h ARG 46 Cb 0.10 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.10 1hfe h ARG 46 CO -0.03 0.56 0.37 0.82 -1.07 0.00 0.00 179.97 180.62 1hfe h ILE 47 N -0.02 1.18 -0.01 2.04 2.04 -0.95 -2.01 117.51 119.78 1hfe h ILE 47 Ca 0.04 -0.39 -0.10 0.00 1.00 0.00 0.00 64.86 65.41 1hfe h ILE 47 Cb 0.46 0.35 -0.01 0.00 -0.74 0.00 0.00 36.82 36.87 1hfe h ILE 47 CO 0.01 0.18 -0.48 0.78 0.00 0.00 0.00 178.15 178.65 1hfe h ASN 48 N 0.82 0.03 -0.39 1.72 2.35 -0.64 -2.11 115.58 117.37 1hfe h ASN 48 Ca 0.22 -0.02 -0.07 0.00 -0.55 0.00 0.00 56.30 55.88 1hfe h ASN 48 Cb -0.03 -0.01 -0.02 0.00 0.05 0.00 0.00 38.32 38.31 1hfe h ASN 48 CO -0.04 0.51 0.02 1.23 -1.65 0.00 0.00 177.43 177.49 1hfe h GLY 49 N 1.42 0.82 0.69 2.83 0.00 -0.75 0.34 103.07 108.42 1hfe h GLY 49 Ca -0.00 -0.53 -0.03 0.00 0.00 0.00 0.00 47.33 46.77 1hfe h GLY 49 CO 0.06 0.49 -0.07 -2.08 0.00 0.00 0.00 176.54 174.95 1hfe h VAL 50 N 0.72 1.33 -0.19 4.60 2.07 -0.73 -2.04 116.25 122.01 1hfe h VAL 50 Ca 0.14 -1.13 -0.06 0.00 0.82 0.00 0.00 66.70 66.47 1hfe h VAL 50 Cb 0.41 1.86 -0.01 0.00 -1.52 0.00 0.00 31.29 32.03 1hfe h VAL 50 CO 0.02 0.32 -0.17 1.88 0.02 0.00 0.00 177.57 179.64 1hfe h TYR 51 N -0.14 0.33 -0.81 1.57 0.05 -1.31 -0.14 116.97 116.52 1hfe h TYR 51 Ca 0.02 -0.05 -0.03 0.00 0.05 0.00 0.00 58.73 58.72 1hfe h TYR 51 Cb 0.54 -0.09 -0.04 0.00 1.01 0.00 0.00 36.73 38.16 1hfe h TYR 51 CO 0.07 0.47 0.38 0.78 -1.05 0.00 0.00 178.16 178.82 1hfe h GLY 52 N 0.87 1.25 0.95 3.88 0.00 -0.81 -1.26 103.07 107.96 1hfe h GLY 52 Ca 0.05 -0.62 -0.13 0.00 0.00 0.00 0.00 47.33 46.64 1hfe h GLY 52 CO 0.03 0.59 -0.34 0.00 0.00 0.00 0.00 176.54 176.82 1hfe h ALA 53 N 1.26 0.37 -0.48 3.60 0.00 -0.67 -3.19 119.26 120.16 1hfe h ALA 53 Ca 0.28 -0.42 0.08 0.00 0.00 0.00 0.00 54.91 54.84 1hfe h ALA 53 Cb 0.13 -0.07 -0.06 0.00 0.00 0.00 0.00 17.79 17.78 1hfe h ALA 53 CO -0.03 0.42 0.12 0.22 0.00 0.00 0.00 179.25 179.98 1hfe h ASP 54 N 0.37 0.05 -0.03 0.00 3.58 -0.60 -1.23 116.42 118.56 1hfe h ASP 54 Ca 0.03 0.08 0.01 0.00 0.42 0.00 0.00 57.03 57.56 1hfe h ASP 54 Cb 0.92 0.09 -0.00 0.00 1.72 0.00 0.00 39.33 42.07 1hfe h ASP 54 CO 0.08 0.06 0.04 0.00 -2.88 0.00 0.00 179.24 176.53 1hfe h ALA 55 N 1.36 1.62 -0.00 -0.78 0.00 -1.24 -2.05 119.26 118.16 1hfe h ALA 55 Ca 0.24 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.14 1hfe h ALA 55 Cb 0.29 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1hfe h ALA 55 CO -0.29 -0.05 -0.43 1.63 0.00 0.00 0.00 179.25 180.11 1hfe n LYS 56 N -3.90 0.25 -2.25 0.00 5.02 -0.49 -4.91 118.16 111.88 1hfe n LYS 56 Ca -0.02 -0.15 -0.42 0.00 -2.02 0.00 0.00 58.31 55.70 1hfe n LYS 56 Cb 0.12 -1.50 -0.03 0.00 -0.02 0.00 0.00 35.03 33.61 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 -2.85 3.30 0.31 2.13 0.40 -0.77 -4.91 117.98 115.59 1hfe s PHE 57 Ca 0.15 1.13 0.00 0.00 -0.60 0.00 0.00 56.93 57.61 1hfe s PHE 57 Cb 0.18 -3.59 0.49 0.00 0.51 0.00 0.00 43.02 40.62 1hfe s PHE 57 CO 0.65 -1.94 1.91 -1.35 0.70 0.00 0.00 175.22 175.19 1hfe h PRO 58 N 6.31 0.86 -4.96 0.24 0.11 -1.91 -3.38 132.00 129.27 1hfe h PRO 58 Ca -0.43 -0.11 -0.66 0.00 0.11 0.00 0.00 66.00 64.91 1hfe h PRO 58 Cb 1.21 -0.16 -0.26 0.00 0.11 0.00 0.00 31.00 31.90 1hfe h PRO 58 CO 0.82 0.67 -0.68 0.08 -0.21 0.00 0.00 178.00 178.68 1hfe s VAL 59 N -5.48 3.73 -0.12 3.15 1.01 -1.26 -4.99 120.40 116.44 1hfe s VAL 59 Ca -0.10 -0.42 0.20 0.00 0.00 0.00 0.00 61.98 61.66 1hfe s VAL 59 Cb 0.17 -2.75 -0.22 0.00 0.00 0.00 0.00 36.38 33.58 1hfe s VAL 59 CO 0.79 0.35 0.56 0.54 0.00 0.00 0.00 175.10 177.34 1hfe n ARG 60 N 4.84 0.65 -4.90 2.72 5.12 -1.26 -4.96 116.66 118.87 1hfe n ARG 60 Ca -0.17 -0.02 -0.31 0.00 -1.93 0.00 0.00 57.85 55.42 1hfe n ARG 60 Cb 0.51 -1.63 -0.14 0.00 -1.16 0.00 0.00 32.46 30.04 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 -3.16 2.51 0.34 7.54 0.00 -1.26 -5.04 121.76 122.69 1hfe s ALA 61 Ca -0.06 -1.11 0.08 0.00 0.00 0.00 0.00 51.96 50.87 1hfe s ALA 61 Cb 0.10 -0.76 0.78 0.00 0.00 0.00 0.00 23.12 23.24 1hfe s ALA 61 CO 0.85 0.56 1.86 0.77 0.00 0.00 0.00 175.76 179.80 1hfe h SER 62 N 5.04 0.70 0.00 0.00 0.02 -2.00 -1.64 113.55 115.67 1hfe h SER 62 Ca -0.46 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 60.53 1hfe h SER 62 Cb 1.15 -0.09 0.00 0.00 0.14 0.00 0.00 62.40 63.59 1hfe h SER 62 CO 0.48 0.35 0.01 0.06 -1.14 0.00 0.00 176.83 176.59 1hfe h GLN 63 N 0.74 0.00 -0.64 3.45 -0.00 -2.02 -2.32 115.11 114.32 1hfe h GLN 63 Ca 0.46 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 59.11 1hfe h GLN 63 Cb 0.69 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.17 1hfe h GLN 63 CO -0.22 0.00 0.00 -0.25 -0.00 0.00 0.00 178.83 178.36 1hfe n ASP 64 N -2.97 3.78 -4.63 0.06 8.00 -0.62 -4.90 116.55 115.28 1hfe n ASP 64 Ca -0.03 -1.99 -0.43 0.00 0.71 0.00 0.00 54.79 53.05 1hfe n ASP 64 Cb 0.07 -0.42 -0.02 0.00 -0.02 0.00 0.00 41.12 40.73 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 -1.10 6.54 0.28 -2.24 3.84 -0.88 -4.89 114.94 116.50 1hfe s ASN 65 Ca 0.45 1.46 0.00 0.00 0.21 0.00 0.00 52.86 54.98 1hfe s ASN 65 Cb 0.24 -2.54 0.40 0.00 -0.55 0.00 0.00 41.25 38.81 1hfe s ASN 65 CO 0.32 -1.15 1.78 0.71 -2.79 0.00 0.00 177.10 175.97 1hfe h THR 66 N 6.01 1.24 -0.06 -5.21 1.35 -1.90 -1.55 112.91 112.78 1hfe h THR 66 Ca -0.30 -1.00 -0.11 0.00 -0.55 0.00 0.00 66.41 64.44 1hfe h THR 66 Cb 1.13 0.98 -0.01 0.00 -1.73 0.00 0.00 68.15 68.51 1hfe h THR 66 CO 1.01 0.34 -0.47 1.56 -0.25 0.00 0.00 175.52 177.72 1hfe h GLN 67 N 0.63 0.16 -0.18 4.72 4.20 -1.99 -1.83 115.11 120.82 1hfe h GLN 67 Ca 0.12 -0.08 -0.20 0.00 0.06 0.00 0.00 58.65 58.55 1hfe h GLN 67 Cb 0.47 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.25 1hfe h GLN 67 CO 0.02 0.60 -0.69 0.28 -0.67 0.00 0.00 178.83 178.37 1hfe h VAL 68 N 0.13 1.30 -0.93 -0.54 2.07 -1.87 -1.80 116.25 114.61 1hfe h VAL 68 Ca 0.01 -1.92 0.04 0.00 0.82 0.00 0.00 66.70 65.65 1hfe h VAL 68 Cb 0.88 1.89 -0.06 0.00 -1.52 0.00 0.00 31.29 32.48 1hfe h VAL 68 CO 0.07 0.61 0.61 0.11 0.02 0.00 0.00 177.57 178.99 1hfe h LYS 69 N 0.52 1.11 -0.50 1.57 1.57 -0.95 -1.41 116.57 118.49 1hfe h LYS 69 Ca -0.03 -0.07 -0.12 0.00 -1.87 0.00 0.00 60.65 58.57 1hfe h LYS 69 Cb 1.30 -0.25 -0.02 0.00 0.08 0.00 0.00 32.23 33.34 1hfe h LYS 69 CO 0.14 0.74 -0.16 0.00 -0.57 0.00 0.00 179.45 179.60 1hfe h ALA 70 N 1.47 0.78 -0.32 3.86 0.00 -1.16 0.62 119.26 124.50 1hfe h ALA 70 Ca 0.38 -0.36 0.04 0.00 0.00 0.00 0.00 54.91 54.96 1hfe h ALA 70 Cb 0.06 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 17.63 1hfe h ALA 70 CO -0.12 0.66 0.10 1.25 0.00 0.00 0.00 179.25 181.14 1hfe h LEU 71 N 0.85 0.09 -0.19 0.00 6.46 -0.41 0.20 115.31 122.31 1hfe h LEU 71 Ca 0.12 0.04 -0.17 0.00 -0.12 0.00 0.00 57.88 57.75 1hfe h LEU 71 Cb 0.71 0.04 0.00 0.00 -0.73 0.00 0.00 40.66 40.68 1hfe h LEU 71 CO 0.05 0.09 -0.54 1.88 -0.62 0.00 0.00 178.44 179.30 1hfe h TYR 72 N 0.23 0.92 -0.49 1.25 -1.99 -1.06 -0.30 116.97 115.52 1hfe h TYR 72 Ca 0.15 -0.36 -0.07 0.00 2.00 0.00 0.00 58.73 60.44 1hfe h TYR 72 Cb 0.13 -0.16 -0.02 0.00 2.00 0.00 0.00 36.73 38.68 1hfe h TYR 72 CO -0.15 1.16 0.03 -0.22 -0.00 0.00 0.00 178.16 178.98 1hfe h LYS 73 N 0.41 0.85 0.00 4.88 3.64 -0.62 0.49 116.57 126.23 1hfe h LYS 73 Ca -0.01 -0.26 0.00 0.00 -1.27 0.00 0.00 60.65 59.11 1hfe h LYS 73 Cb 1.16 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.90 1hfe h LYS 73 CO 0.12 0.88 -0.86 -1.13 -2.27 0.00 0.00 179.45 176.18 1hfe n SER 74 N -4.36 0.71 0.13 4.20 3.41 0.67 -4.71 113.62 113.68 1hfe n SER 74 Ca 0.01 -0.52 0.00 0.00 -0.26 0.00 0.00 58.87 58.10 1hfe n SER 74 Cb 0.29 0.72 0.00 0.00 -0.26 0.00 0.00 64.21 64.96 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 -1.63 -2.38 0.17 7.33 9.36 -0.19 -4.95 117.16 124.87 1hfe n TYR 75 Ca 0.04 0.45 0.06 0.00 3.32 0.00 0.00 57.90 61.76 1hfe n TYR 75 Cb 0.36 0.71 0.15 0.00 -0.63 0.00 0.00 39.34 39.93 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 -1.42 -3.48 115.31 116.77 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 0.35 0.00 -0.62 0.09 0.00 0.00 178.44 178.26 1hfe n GLU 77 N -3.24 0.00 -3.69 1.13 1.02 0.17 -4.58 120.64 111.45 1hfe n GLU 77 Ca 0.02 0.00 -0.11 0.00 -0.02 0.00 0.00 57.16 57.05 1hfe n GLU 77 Cb 0.63 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 32.00 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 0.97 0.58 3.49 -2.85 -1.26 -4.59 119.74 116.08 1hfe s LYS 78 Ca 0.00 -0.65 -0.19 0.00 -1.00 0.00 0.00 55.97 54.12 1hfe s LYS 78 Cb 0.00 0.42 -0.04 0.00 -2.06 0.00 0.00 37.83 36.15 1hfe s LYS 78 CO 0.00 -0.35 1.24 -2.14 0.10 0.00 0.00 175.35 174.20 1hfe s PRO 79 N -3.38 3.00 -0.49 1.78 0.02 -1.26 -2.40 135.00 132.26 1hfe s PRO 79 Ca 0.01 1.92 0.00 0.00 0.02 0.00 0.00 61.00 62.95 1hfe s PRO 79 Cb 0.01 -2.01 0.00 0.00 0.02 0.00 0.00 34.50 32.53 1hfe s PRO 79 CO -0.09 -1.21 0.00 1.28 -0.33 0.00 0.00 177.00 176.65 1hfe n LEU 80 N -1.46 0.11 0.00 -5.54 4.77 -1.26 -4.99 117.00 108.63 1hfe n LEU 80 Ca 0.13 0.11 0.00 0.00 -0.03 0.00 0.00 56.01 56.22 1hfe n LEU 80 Cb 0.49 -1.91 0.00 0.00 -2.33 0.00 0.00 43.42 39.66 1hfe n LEU 80 CO 0.46 -0.69 0.00 0.61 -1.33 0.00 0.00 177.39 176.45 1hfe n GLY 81 N -0.65 -0.92 0.44 -0.72 0.00 -1.01 -4.70 105.19 97.63 1hfe n GLY 81 Ca -0.05 -1.70 -0.16 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 -0.93 -1.26 -0.29 1.61 2.76 -1.87 0.04 115.15 115.21 1hfe h HIS 82 Ca 0.00 0.01 -0.03 0.00 -2.20 0.00 0.00 60.37 58.16 1hfe h HIS 82 Cb 0.00 0.50 -0.02 0.00 1.55 0.00 0.00 27.41 29.44 1hfe h HIS 82 CO 0.00 -0.58 0.07 0.87 -1.30 0.00 0.00 177.93 176.99 1hfe h LYS 83 N -0.85 0.42 -0.41 5.26 1.57 -1.92 -1.98 116.57 118.66 1hfe h LYS 83 Ca -0.05 -0.06 -0.03 0.00 -1.87 0.00 0.00 60.65 58.64 1hfe h LYS 83 Cb 0.75 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.97 1hfe h LYS 83 CO -0.09 0.40 0.12 0.77 -0.57 0.00 0.00 179.45 180.08 1hfe h SER 84 N 0.42 0.61 -0.11 0.86 0.02 -1.76 0.28 113.55 113.87 1hfe h SER 84 Ca 0.10 -0.21 0.02 0.00 -0.84 0.00 0.00 61.79 60.86 1hfe h SER 84 Cb 0.17 -0.16 -0.02 0.00 0.14 0.00 0.00 62.40 62.53 1hfe h SER 84 CO -0.00 0.66 -0.01 -0.74 -1.14 0.00 0.00 176.83 175.59 1hfe h HIS 85 N 0.53 -0.03 -0.44 3.45 -0.00 -0.55 0.34 115.15 118.44 1hfe h HIS 85 Ca 0.13 0.01 -0.07 0.00 -0.00 0.00 0.00 60.37 60.44 1hfe h HIS 85 Cb 0.27 0.03 -0.02 0.00 -0.00 0.00 0.00 27.41 27.70 1hfe h HIS 85 CO 0.01 -0.03 -0.00 -0.44 -0.00 0.00 0.00 177.93 177.47 1hfe h ASP 86 N 0.02 0.76 0.03 3.26 5.19 -1.18 -3.25 116.42 121.25 1hfe h ASP 86 Ca 0.05 -0.31 -0.37 0.00 -0.62 0.00 0.00 57.03 55.78 1hfe h ASP 86 Cb 0.07 -0.21 -0.07 0.00 0.18 0.00 0.00 39.33 39.31 1hfe h ASP 86 CO -0.10 0.88 -2.38 0.18 -3.12 0.00 0.00 179.24 174.71 1hfe n LEU 87 N -4.39 1.30 -0.08 1.55 4.77 0.07 -4.68 117.00 115.53 1hfe n LEU 87 Ca -0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 56.01 56.03 1hfe n LEU 87 Cb 0.30 -0.12 -0.08 0.00 -2.33 0.00 0.00 43.42 41.19 1hfe n LEU 87 CO 0.41 0.68 0.02 0.18 -1.33 0.00 0.00 177.39 177.35 1hfe n LEU 88 N -2.99 0.98 -4.69 2.23 4.77 0.11 -4.99 117.00 112.42 1hfe n LEU 88 Ca -0.37 -0.55 -0.23 0.00 -0.03 0.00 0.00 56.01 54.83 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 0.22 -0.27 -1.00 -1.33 0.00 0.00 177.39 175.38 1hfe s HIS 89 N -2.49 2.73 0.06 -1.77 3.76 -0.91 -5.00 115.29 111.68 1hfe s HIS 89 Ca 0.08 -0.28 -0.01 0.00 -0.15 0.00 0.00 55.06 54.70 1hfe s HIS 89 Cb 0.13 -1.38 0.00 0.00 1.11 0.00 0.00 32.58 32.44 1hfe s HIS 89 CO 0.65 0.51 0.10 -2.37 -0.85 0.00 0.00 174.74 172.77 1hfe n THR 90 N -1.01 0.00 -4.35 1.30 5.66 -1.26 -4.83 114.28 109.78 1hfe n THR 90 Ca -0.05 -0.25 -0.20 0.00 -3.05 0.00 0.00 64.05 60.49 1hfe n THR 90 Cb 0.60 0.18 -0.10 0.00 -1.55 0.00 0.00 70.33 69.45 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 -5.81 1.80 0.19 1.09 3.76 -1.26 -5.16 115.29 109.90 1hfe s HIS 91 Ca 0.04 -0.51 0.10 0.00 -0.15 0.00 0.00 55.06 54.53 1hfe s HIS 91 Cb -0.00 -0.85 -0.04 0.00 1.11 0.00 0.00 32.58 32.80 1hfe s HIS 91 CO 0.03 0.39 -0.13 -1.58 -0.85 0.00 0.00 174.74 172.60 1hfe s TRP 92 N -2.64 2.55 0.08 1.40 0.52 -1.26 -5.14 118.94 114.45 1hfe s TRP 92 Ca 0.21 -0.25 0.07 0.00 0.02 0.00 0.00 56.10 56.15 1hfe s TRP 92 Cb -0.03 -1.25 -0.03 0.00 -1.15 0.00 0.00 33.47 31.02 1hfe s TRP 92 CO 0.08 0.52 -0.19 -0.06 0.02 0.00 0.00 176.95 177.31 1hfe s PHE 93 N -1.73 1.63 -0.51 -1.98 0.40 -1.26 -5.09 117.98 109.44 1hfe s PHE 93 Ca 0.24 -0.41 -0.28 0.00 -0.60 0.00 0.00 56.93 55.88 1hfe s PHE 93 Cb -0.08 -0.92 0.02 0.00 0.51 0.00 0.00 43.02 42.55 1hfe s PHE 93 CO 0.14 0.14 1.30 0.34 0.70 0.00 0.00 175.22 177.84 1hfe s ASP 94 N -1.67 6.36 -0.25 1.36 -1.08 -1.26 -4.84 116.67 115.29 1hfe s ASP 94 Ca 0.05 0.40 0.12 0.00 -0.52 0.00 0.00 52.55 52.60 1hfe s ASP 94 Cb -0.10 -2.55 0.56 0.00 -1.46 0.00 0.00 42.92 39.37 1hfe s ASP 94 CO 0.03 -1.49 1.51 0.29 0.52 0.00 0.00 175.17 176.03 1hfe n LYS 95 N 8.30 2.58 0.20 4.34 5.02 -1.26 -4.72 118.16 132.61 1hfe n LYS 95 Ca 0.12 -3.01 0.14 0.00 -2.02 0.00 0.00 58.31 53.55 1hfe n LYS 95 Cb 0.49 -1.90 0.52 0.00 -0.02 0.00 0.00 35.03 34.12 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 1.56 0.00 -0.64 4.39 4.64 -2.03 -3.36 113.55 118.11 1hfe h SER 96 Ca 0.15 0.00 0.12 0.00 -0.47 0.00 0.00 61.79 61.59 1hfe h SER 96 Cb 1.71 0.00 -0.09 0.00 -0.31 0.00 0.00 62.40 63.71 1hfe h SER 96 CO 0.39 0.00 0.18 0.50 -0.87 0.00 0.00 176.83 177.03 1hfe h LYS 97 N 0.00 0.31 -0.10 4.77 3.64 -1.99 -1.42 116.57 121.78 1hfe h LYS 97 Ca 0.00 -0.02 0.03 0.00 -1.27 0.00 0.00 60.65 59.39 1hfe h LYS 97 Cb 0.56 -0.07 -0.03 0.00 -0.41 0.00 0.00 32.23 32.28 1hfe h LYS 97 CO 0.00 0.21 -0.06 0.78 -2.27 0.00 0.00 179.45 178.11 1hfe h GLY 98 N 0.32 0.03 1.36 5.01 0.00 -1.99 -0.28 103.07 107.51 1hfe h GLY 98 Ca 0.34 0.07 -0.18 0.00 0.00 0.00 0.00 47.33 47.56 1hfe h GLY 98 CO -0.39 -0.07 -0.63 -2.08 0.00 0.00 0.00 176.54 173.36 1hfe h VAL 99 N -0.06 1.31 -0.36 4.60 2.07 -1.80 -1.40 116.25 120.61 1hfe h VAL 99 Ca 0.06 -1.88 0.01 0.00 0.82 0.00 0.00 66.70 65.70 1hfe h VAL 99 Cb 0.14 1.85 -0.02 0.00 -1.52 0.00 0.00 31.29 31.74 1hfe h VAL 99 CO -0.13 0.59 0.23 0.11 0.02 0.00 0.00 177.57 178.39 1hfe h LYS 100 N 0.48 0.46 -0.35 1.57 1.57 -1.02 0.13 116.57 119.42 1hfe h LYS 100 Ca -0.01 -0.03 -0.12 0.00 -1.87 0.00 0.00 60.65 58.62 1hfe h LYS 100 Cb 1.22 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 33.41 1hfe h LYS 100 CO 0.12 0.31 -0.29 0.93 -0.57 0.00 0.00 179.45 179.95 1hfe h GLU 101 N 0.48 0.73 -0.35 3.15 5.08 -0.97 -1.07 114.58 121.63 1hfe h GLU 101 Ca 0.13 -0.32 -0.08 0.00 -1.00 0.00 0.00 59.36 58.09 1hfe h GLU 101 Cb -0.05 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.17 1hfe h GLU 101 CO -0.03 0.93 -0.13 -0.07 -1.00 0.00 0.00 179.01 178.71 1hfe h LEU 102 N 0.62 0.60 -0.03 1.33 3.38 -0.87 -1.55 115.31 118.79 1hfe h LEU 102 Ca 0.08 -0.17 -0.02 0.00 0.09 0.00 0.00 57.88 57.86 1hfe h LEU 102 Cb 0.80 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.39 1hfe h LEU 102 CO 0.07 0.76 -0.05 0.74 0.09 0.00 0.00 178.44 180.05 1hfe h THR 103 N 0.56 1.41 0.00 0.22 2.02 -0.31 0.11 112.91 116.93 1hfe h THR 103 Ca 0.10 -1.29 -0.05 0.00 0.77 0.00 0.00 66.41 65.94 1hfe h THR 103 Cb 0.55 2.20 -0.01 0.00 -1.74 0.00 0.00 68.15 69.15 1hfe h THR 103 CO 0.03 0.35 -0.23 0.71 0.37 0.00 0.00 175.52 176.75 1hfe h THR 104 N -0.40 0.97 0.00 3.16 1.35 -1.17 -0.38 112.91 116.44 1hfe h THR 104 Ca 0.00 -0.86 0.00 0.00 -0.55 0.00 0.00 66.41 65.00 1hfe h THR 104 Cb 0.59 1.49 0.00 0.00 -1.73 0.00 0.00 68.15 68.50 1hfe h THR 104 CO 0.01 0.23 0.00 0.00 -0.25 0.00 0.00 175.52 175.51 1hfe n ALA 105 N -2.41 2.13 -0.50 6.62 0.00 -0.59 -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 53.37 1hfe n ALA 105 Cb 0.31 -1.42 0.00 0.00 0.00 0.00 0.00 19.45 18.34 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 1.03 0.75 0.14 0.00 0.00 -0.15 -4.93 105.19 102.03 1hfe n GLY 106 Ca 0.05 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.20 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 3.36 0.00 -4.08 1.61 1.57 -1.00 -3.44 116.57 114.59 1hfe h LYS 107 Ca 0.00 0.00 -0.22 0.00 -1.87 0.00 0.00 60.65 58.56 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 0.00 -0.72 -0.51 -0.57 0.00 0.00 179.45 177.65 1hfe s LEU 108 N -5.11 2.17 0.73 2.94 1.43 -1.00 -4.57 118.68 115.27 1hfe s LEU 108 Ca 0.09 -0.37 -0.08 0.00 -1.03 0.00 0.00 54.13 52.74 1hfe s LEU 108 Cb 0.10 -0.01 0.06 0.00 0.03 0.00 0.00 46.19 46.37 1hfe s LEU 108 CO 0.62 -0.18 1.06 -2.16 0.23 0.00 0.00 176.35 175.92 1hfe s PRO 109 N -1.05 2.22 0.18 1.29 0.04 -1.26 -4.10 135.00 132.32 1hfe s PRO 109 Ca -0.10 -0.09 -0.33 0.00 0.04 0.00 0.00 61.00 60.52 1hfe s PRO 109 Cb -0.07 -2.11 -0.15 0.00 0.04 0.00 0.00 34.50 32.22 1hfe s PRO 109 CO -0.00 -1.29 1.41 -1.71 0.04 0.00 0.00 177.00 175.44 1hfe n ASN 110 N -3.02 2.43 0.02 6.66 2.85 -1.26 -4.84 115.26 118.11 1hfe n ASN 110 Ca 0.08 1.12 0.18 0.00 -0.11 0.00 0.00 54.58 55.85 1hfe n ASN 110 Cb 0.60 -1.35 0.67 0.00 1.24 0.00 0.00 39.78 40.94 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 4.69 0.03 -0.49 1.20 0.11 -1.97 -1.34 132.00 134.22 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 1.29 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.39 1hfe h PRO 111 CO 0.79 0.02 0.00 0.54 -0.21 0.00 0.00 178.00 179.14 1hfe n ARG 112 N -4.40 2.42 -0.32 1.05 1.74 -1.26 -4.68 116.66 111.22 1hfe n ARG 112 Ca 0.09 -2.18 0.18 0.00 -0.77 0.00 0.00 57.85 55.16 1hfe n ARG 112 Cb 0.54 -1.50 0.37 0.00 -1.02 0.00 0.00 32.46 30.86 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 4.31 1.54 0.00 7.54 0.00 -1.60 -0.42 119.26 130.64 1hfe h ALA 113 Ca 0.00 0.23 -0.03 0.00 0.00 0.00 0.00 54.91 55.11 1hfe h ALA 113 Cb 0.88 0.30 -0.00 0.00 0.00 0.00 0.00 17.79 18.96 1hfe h ALA 113 CO 0.00 -0.55 -0.12 0.66 0.00 0.00 0.00 179.25 179.24 1hfe h SER 114 N 0.21 0.00 0.92 0.00 4.64 -1.84 -2.07 113.55 115.41 1hfe h SER 114 Ca 0.64 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.96 1hfe h SER 114 Cb 1.38 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.47 1hfe h SER 114 CO -0.68 0.12 0.00 -0.33 -0.87 0.00 0.00 176.83 175.08 1hfe h GLU 115 N 0.00 0.00 -0.46 4.77 5.08 -1.43 -3.09 114.58 119.44 1hfe h GLU 115 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1hfe h GLU 115 Cb 0.23 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.48 1hfe h GLU 115 CO 0.02 0.00 0.00 1.19 -1.00 0.00 0.00 179.01 179.22 1hfe n PHE 116 N -3.05 0.61 -2.95 4.33 3.72 -0.78 -4.90 117.46 114.44 1hfe n PHE 116 Ca 0.00 -0.36 -0.40 0.00 -0.05 0.00 0.00 57.45 56.64 1hfe n PHE 116 Cb 0.28 -0.01 -0.04 0.00 -0.94 0.00 0.00 39.48 38.77 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 -1.19 4.47 0.00 -1.08 2.02 -1.17 -4.91 118.70 116.83 1hfe s GLU 117 Ca 0.37 1.03 0.00 0.00 0.02 0.00 0.00 54.97 56.39 1hfe s GLU 117 Cb 0.21 -3.45 0.00 0.00 0.10 0.00 0.00 34.13 30.98 1hfe s GLU 117 CO 0.28 0.02 0.00 0.41 0.02 0.00 0.00 175.26 175.99 1hfe n GLY 118 N 3.06 0.38 3.70 -1.39 0.00 -1.26 -5.08 105.19 104.60 1hfe n GLY 118 Ca 0.01 -1.80 -0.33 0.00 0.00 0.00 0.00 46.02 43.90 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 -1.59 1.54 0.52 1.61 0.02 -1.26 -5.01 135.00 130.84 1hfe s PRO 119 Ca 0.00 1.66 -0.18 0.00 0.02 0.00 0.00 61.00 62.51 1hfe s PRO 119 Cb 0.00 -1.77 -0.07 0.00 0.02 0.00 0.00 34.50 32.68 1hfe s PRO 119 CO 0.00 -2.27 1.02 0.71 -0.33 0.00 0.00 177.00 176.14 1hfe s TYR 120 N -2.32 3.15 0.56 6.54 2.02 -1.26 -4.95 117.35 121.09 1hfe s TYR 120 Ca 0.71 1.53 0.26 0.00 -0.37 0.00 0.00 57.07 59.19 1hfe s TYR 120 Cb -0.26 -2.95 1.49 0.00 -0.40 0.00 0.00 41.96 39.84 1hfe s TYR 120 CO 0.52 -0.73 2.04 -1.35 -1.57 0.00 0.00 175.55 174.47 1hfe h PRO 121 N 1.04 0.00 0.00 -1.71 0.11 -2.03 -1.59 132.00 127.82 1hfe h PRO 121 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1hfe h PRO 121 Cb 1.21 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1hfe h PRO 121 CO 0.59 0.00 0.00 0.10 -0.21 0.00 0.00 178.00 178.48 1hfe h TYR 122 N 0.00 0.00 0.00 0.65 -0.00 -2.00 -3.51 116.97 112.11 1hfe h TYR 122 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 58.73 58.89 1hfe h TYR 122 Cb 0.71 0.00 0.00 0.00 0.00 0.00 0.00 36.73 37.44 1hfe h TYR 122 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 178.16 178.55