#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1khm n SER 2 N 0.00 -6.45 -1.29 1.61 3.41 -1.26 -4.73 113.62 104.92 1khm n SER 2 Ca 0.00 -0.48 0.00 0.00 -0.26 0.00 0.00 58.87 58.13 1khm n SER 2 Cb 0.00 -3.65 0.00 0.00 -0.26 0.00 0.00 64.21 60.30 1khm n SER 2 CO 0.00 0.00 0.00 -0.81 -0.16 0.00 0.00 175.04 174.07 1khm n PRO 3 N -2.17 0.51 -2.88 4.33 -0.04 -1.26 -3.90 135.00 129.59 1khm n PRO 3 Ca -0.15 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.18 1khm n PRO 3 Cb 0.59 -1.25 0.01 0.00 -0.04 0.00 0.00 33.50 32.82 1khm n PRO 3 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 1khm n ASN 4 N 1.13 -1.99 -3.15 3.54 4.13 -1.26 -4.98 115.26 112.68 1khm n ASN 4 Ca 0.00 -3.13 0.04 0.00 1.68 0.00 0.00 54.58 53.18 1khm n ASN 4 Cb 0.25 1.10 -0.00 0.00 -1.54 0.00 0.00 39.78 39.59 1khm n ASN 4 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 1khm s SER 5 N -1.55 -1.24 0.41 6.41 0.01 -1.25 -5.14 113.70 111.35 1khm s SER 5 Ca 0.33 0.33 0.00 0.00 1.31 0.00 0.00 55.95 57.91 1khm s SER 5 Cb 0.21 1.86 0.00 0.00 0.21 0.00 0.00 66.02 68.30 1khm s SER 5 CO -0.21 -0.23 0.00 0.00 0.41 0.00 0.00 173.24 173.21 1khm n TYR 6 N 5.37 -2.63 0.00 2.43 9.36 -1.26 -4.74 117.16 125.69 1khm n TYR 6 Ca 0.03 0.81 0.00 0.00 3.32 0.00 0.00 57.90 62.06 1khm n TYR 6 Cb 0.54 -1.41 0.00 0.00 -0.63 0.00 0.00 39.34 37.84 1khm n TYR 6 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1khm n GLY 7 N -1.99 2.43 2.28 2.98 0.00 -1.26 -3.94 105.19 105.69 1khm n GLY 7 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.95 1khm n GLY 7 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1khm n ASP 8 N 0.00 -2.53 -4.19 1.61 9.92 -1.26 -0.67 116.55 119.43 1khm n ASP 8 Ca 0.00 0.29 -0.34 0.00 -0.53 0.00 0.00 54.79 54.21 1khm n ASP 8 Cb 0.00 -2.28 -0.03 0.00 -0.64 0.00 0.00 41.12 38.17 1khm n ASP 8 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 1khm n LEU 9 N -2.44 -1.72 0.00 0.64 4.77 -1.25 0.70 117.00 117.71 1khm n LEU 9 Ca -0.08 -1.04 0.00 0.00 -0.03 0.00 0.00 56.01 54.85 1khm n LEU 9 Cb 0.50 -2.05 0.00 0.00 -2.33 0.00 0.00 43.42 39.54 1khm n LEU 9 CO 0.10 0.32 0.00 0.61 -1.33 0.00 0.00 177.39 177.10 1khm n GLY 10 N -1.59 1.40 0.00 -0.72 0.00 0.16 -4.74 105.19 99.70 1khm n GLY 10 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.98 1khm n GLY 10 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1khm n GLY 11 N 0.00 1.62 3.61 -0.02 0.00 0.22 -5.14 105.19 105.48 1khm n GLY 11 Ca 0.00 -0.81 -0.29 0.00 0.00 0.00 0.00 46.02 44.91 1khm n GLY 11 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1khm s PRO 12 N -2.00 0.24 0.25 1.61 0.04 -1.26 -4.99 135.00 128.89 1khm s PRO 12 Ca 0.00 0.97 -0.25 0.00 0.04 0.00 0.00 61.00 61.76 1khm s PRO 12 Cb 0.00 -1.68 -0.09 0.00 0.04 0.00 0.00 34.50 32.77 1khm s PRO 12 CO 0.00 -2.98 0.85 0.42 0.04 0.00 0.00 177.00 175.34 1khm s ILE 13 N -2.68 4.30 0.11 0.56 -1.09 -1.26 -4.80 121.20 116.33 1khm s ILE 13 Ca 0.66 1.73 0.09 0.00 -2.23 0.00 0.00 60.65 60.90 1khm s ILE 13 Cb -0.22 -4.07 -0.04 0.00 -1.58 0.00 0.00 42.46 36.55 1khm s ILE 13 CO 0.60 0.32 -0.23 -0.63 -1.23 0.00 0.00 174.94 173.78 1khm s ILE 14 N -1.39 1.87 -0.03 2.92 1.01 -1.20 -5.01 121.20 119.36 1khm s ILE 14 Ca 0.43 -1.59 0.04 0.00 0.00 0.00 0.00 60.65 59.53 1khm s ILE 14 Cb -0.21 -1.68 -0.01 0.00 0.01 0.00 0.00 42.46 40.58 1khm s ILE 14 CO 0.25 -0.01 -0.15 -0.89 0.00 0.00 0.00 174.94 174.15 1khm s THR 15 N -1.12 1.25 0.01 2.92 2.01 -1.26 -3.19 115.64 116.26 1khm s THR 15 Ca 0.09 -0.64 0.00 0.00 0.31 0.00 0.00 61.69 61.45 1khm s THR 15 Cb -0.10 -1.06 -0.01 0.00 0.01 0.00 0.00 72.50 71.34 1khm s THR 15 CO 0.05 0.36 -0.03 0.28 -0.69 0.00 0.00 174.62 174.59 1khm s THR 16 N -0.10 0.14 0.03 -0.82 -1.32 -1.04 -5.00 115.64 107.54 1khm s THR 16 Ca 0.00 -0.50 0.04 0.00 -1.21 0.00 0.00 61.69 60.02 1khm s THR 16 Cb -0.09 -0.21 -0.04 0.00 -1.51 0.00 0.00 72.50 70.66 1khm s THR 16 CO 0.01 -0.23 -0.08 -1.10 -2.21 0.00 0.00 174.62 171.01 1khm s GLN 17 N -0.77 2.44 0.07 7.08 -0.21 -1.26 -1.28 119.66 125.73 1khm s GLN 17 Ca -0.07 -0.80 0.08 0.00 0.02 0.00 0.00 55.36 54.58 1khm s GLN 17 Cb -0.05 -2.45 -0.03 0.00 1.00 0.00 0.00 33.01 31.48 1khm s GLN 17 CO -0.00 0.58 -0.21 0.08 -2.12 0.00 0.00 175.29 173.62 1khm s VAL 18 N -1.05 1.66 -0.10 1.09 1.01 0.96 -4.95 120.40 119.02 1khm s VAL 18 Ca 0.18 -1.34 0.04 0.00 0.00 0.00 0.00 61.98 60.86 1khm s VAL 18 Cb -0.11 -1.48 0.00 0.00 0.00 0.00 0.00 36.38 34.79 1khm s VAL 18 CO 0.09 0.08 -0.23 -0.89 0.00 0.00 0.00 175.10 174.15 1khm s THR 19 N -0.96 2.02 -0.01 3.92 2.01 -1.26 -0.32 115.64 121.04 1khm s THR 19 Ca 0.07 -0.99 0.05 0.00 0.31 0.00 0.00 61.69 61.13 1khm s THR 19 Cb -0.09 -1.75 -0.01 0.00 0.01 0.00 0.00 72.50 70.65 1khm s THR 19 CO 0.03 0.55 -0.17 0.27 -0.69 0.00 0.00 174.62 174.61 1khm s ILE 20 N 0.42 1.36 0.42 1.82 -4.36 -0.82 -5.01 121.20 115.03 1khm s ILE 20 Ca -0.17 -0.74 -0.26 0.00 -0.26 0.00 0.00 60.65 59.22 1khm s ILE 20 Cb -0.18 -1.13 -0.10 0.00 1.25 0.00 0.00 42.46 42.31 1khm s ILE 20 CO 0.07 0.38 1.36 -0.81 0.24 0.00 0.00 174.94 176.19 1khm n PRO 21 N 2.65 2.16 -0.32 0.37 -0.04 -1.26 -2.36 135.00 136.20 1khm n PRO 21 Ca -0.15 0.77 0.15 0.00 -0.04 0.00 0.00 63.50 64.23 1khm n PRO 21 Cb 0.54 -2.51 0.34 0.00 -0.04 0.00 0.00 33.50 31.82 1khm n PRO 21 CO 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 175.50 175.24 1khm h LYS 22 N 2.30 0.50 -0.35 0.54 3.64 -1.47 0.59 116.57 122.32 1khm h LYS 22 Ca -0.49 -0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 58.85 1khm h LYS 22 Cb 1.28 -0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 32.97 1khm h LYS 22 CO 0.61 0.33 0.17 0.22 -2.27 0.00 0.00 179.45 178.51 1khm h ASP 23 N 0.51 0.46 1.42 4.20 3.58 -1.89 -2.15 116.42 122.55 1khm h ASP 23 Ca 0.59 -0.12 -0.06 0.00 0.42 0.00 0.00 57.03 57.86 1khm h ASP 23 Cb 1.10 -0.12 -0.01 0.00 1.72 0.00 0.00 39.33 42.02 1khm h ASP 23 CO -0.49 0.45 -0.30 -0.07 -2.88 0.00 0.00 179.24 175.96 1khm h LEU 24 N 0.43 0.00 -0.98 2.28 3.38 -1.62 -3.13 115.31 115.67 1khm h LEU 24 Ca 0.12 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.06 1khm h LEU 24 Cb 0.11 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.83 1khm h LEU 24 CO -0.02 0.30 0.36 0.00 0.09 0.00 0.00 178.44 179.16 1khm h ALA 25 N 1.70 1.20 -0.04 1.53 0.00 0.75 -1.82 119.26 122.58 1khm h ALA 25 Ca -0.00 -0.15 -0.18 0.00 0.00 0.00 0.00 54.91 54.57 1khm h ALA 25 Cb 1.08 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.56 1khm h ALA 25 CO 0.04 0.61 -0.76 0.00 0.00 0.00 0.00 179.25 179.13 1khm h ARG 26 N 1.08 0.30 -0.26 0.00 3.08 -1.36 -1.82 114.38 115.40 1khm h ARG 26 Ca 0.26 -0.27 -0.10 0.00 0.07 0.00 0.00 59.98 59.95 1khm h ARG 26 Cb 0.12 0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.22 1khm h ARG 26 CO -0.03 0.93 -0.26 1.03 -1.07 0.00 0.00 179.97 180.57 1khm h SER 27 N 0.20 0.50 0.14 7.04 0.87 -1.45 -1.48 113.55 119.36 1khm h SER 27 Ca -0.03 -0.17 -0.23 0.00 -1.23 0.00 0.00 61.79 60.12 1khm h SER 27 Cb 1.34 -0.14 0.03 0.00 -0.44 0.00 0.00 62.40 63.19 1khm h SER 27 CO 0.12 0.75 -1.00 0.40 -0.53 0.00 0.00 176.83 176.58 1khm h ILE 28 N 0.44 1.40 -0.29 2.23 2.04 -1.25 -3.31 117.51 118.77 1khm h ILE 28 Ca 0.06 -2.47 -0.14 0.00 1.00 0.00 0.00 64.86 63.31 1khm h ILE 28 Cb 0.69 2.96 -0.01 0.00 -0.74 0.00 0.00 36.82 39.72 1khm h ILE 28 CO 0.05 0.72 -0.38 0.40 0.00 0.00 0.00 178.15 178.95 1khm h ILE 29 N -0.09 1.29 0.00 -0.67 2.04 -1.33 -3.40 117.51 115.35 1khm h ILE 29 Ca -0.16 -1.54 0.00 0.00 1.00 0.00 0.00 64.86 64.16 1khm h ILE 29 Cb 1.75 1.47 0.00 0.00 -0.74 0.00 0.00 36.82 39.30 1khm h ILE 29 CO 0.19 0.50 0.00 0.61 0.00 0.00 0.00 178.15 179.45 1khm n GLY 30 N -0.01 -2.10 0.10 5.37 0.00 -0.56 -3.23 105.19 104.77 1khm n GLY 30 Ca -0.02 -1.66 -0.20 0.00 0.00 0.00 0.00 46.02 44.14 1khm n GLY 30 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1khm n LYS 31 N -0.09 0.55 -0.51 1.61 0.00 -1.26 -4.32 118.16 114.15 1khm n LYS 31 Ca 0.00 0.54 0.09 0.00 0.00 0.00 0.00 58.31 58.93 1khm n LYS 31 Cb 0.00 -1.71 0.31 0.00 0.00 0.00 0.00 35.03 33.63 1khm n LYS 31 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1khm n GLY 32 N 1.44 2.31 3.61 3.14 0.00 -1.26 -4.89 105.19 109.54 1khm n GLY 32 Ca -0.31 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 44.98 1khm n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1khm n GLY 33 N 1.13 1.10 0.34 -0.02 0.00 -1.20 -4.79 105.19 101.76 1khm n GLY 33 Ca 0.22 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.29 1khm n GLY 33 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1khm h GLN 34 N 1.48 0.00 0.17 1.61 4.20 -1.91 0.41 115.11 121.08 1khm h GLN 34 Ca 0.00 0.00 -0.35 0.00 0.06 0.00 0.00 58.65 58.36 1khm h GLN 34 Cb 0.00 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.78 1khm h GLN 34 CO 0.00 0.00 -1.78 -0.09 -0.67 0.00 0.00 178.83 176.29 1khm h ARG 35 N 0.00 0.36 0.00 1.46 9.65 -1.85 -3.07 114.38 120.92 1khm h ARG 35 Ca 0.02 -0.61 -0.14 0.00 -1.10 0.00 0.00 59.98 58.16 1khm h ARG 35 Cb 1.77 0.23 -0.02 0.00 -1.39 0.00 0.00 29.97 30.56 1khm h ARG 35 CO -0.00 1.27 -0.65 0.82 2.80 0.00 0.00 179.97 184.21 1khm h ILE 36 N 0.10 1.27 -0.02 1.20 1.08 -0.40 -2.94 117.51 117.80 1khm h ILE 36 Ca -0.35 -2.40 -0.02 0.00 -0.39 0.00 0.00 64.86 61.69 1khm h ILE 36 Cb 2.08 2.37 0.00 0.00 -3.07 0.00 0.00 36.82 38.21 1khm h ILE 36 CO 0.16 0.64 -0.07 0.11 -0.69 0.00 0.00 178.15 178.30 1khm h LYS 37 N 0.00 0.08 0.11 2.37 1.57 -1.49 -2.83 116.57 116.38 1khm h LYS 37 Ca -0.01 -0.06 0.02 0.00 -1.87 0.00 0.00 60.65 58.73 1khm h LYS 37 Cb 1.32 0.01 -0.03 0.00 0.08 0.00 0.00 32.23 33.61 1khm h LYS 37 CO 0.08 0.70 -0.21 1.96 -0.57 0.00 0.00 179.45 181.41 1khm h GLN 38 N -0.53 -0.38 -0.73 3.15 4.20 -1.59 -0.93 115.11 118.30 1khm h GLN 38 Ca -0.00 0.03 0.19 0.00 0.06 0.00 0.00 58.65 58.92 1khm h GLN 38 Cb 0.71 0.09 -0.04 0.00 0.30 0.00 0.00 27.48 28.54 1khm h GLN 38 CO 0.01 -0.26 0.51 0.82 -0.67 0.00 0.00 178.83 179.25 1khm h ILE 39 N -0.40 0.69 -0.72 2.54 2.04 -1.60 0.08 117.51 120.14 1khm h ILE 39 Ca 0.03 -0.05 -0.04 0.00 1.00 0.00 0.00 64.86 65.80 1khm h ILE 39 Cb 0.42 0.53 -0.03 0.00 -0.74 0.00 0.00 36.82 37.00 1khm h ILE 39 CO -0.12 0.03 0.31 -0.09 0.00 0.00 0.00 178.15 178.28 1khm h ARG 40 N 0.14 1.07 0.22 2.37 2.43 -0.90 -0.75 114.38 118.95 1khm h ARG 40 Ca 0.36 -0.18 -0.33 0.00 -0.81 0.00 0.00 59.98 59.02 1khm h ARG 40 Cb 1.20 -0.18 0.03 0.00 -0.42 0.00 0.00 29.97 30.60 1khm h ARG 40 CO -0.05 0.86 -1.50 0.45 -1.51 0.00 0.00 179.97 178.21 1khm h HIS 41 N 1.03 0.84 -0.54 2.20 3.86 -0.84 -1.38 115.15 120.31 1khm h HIS 41 Ca 0.24 -0.61 -0.07 0.00 -1.16 0.00 0.00 60.37 58.78 1khm h HIS 41 Cb 0.17 -0.03 -0.02 0.00 1.06 0.00 0.00 27.41 28.59 1khm h HIS 41 CO 0.01 1.53 0.08 0.93 0.86 0.00 0.00 177.93 181.35 1khm h GLU 42 N 0.13 0.91 0.00 2.45 4.39 -1.13 -3.10 114.58 118.22 1khm h GLU 42 Ca -0.26 -0.25 -0.08 0.00 0.34 0.00 0.00 59.36 59.11 1khm h GLU 42 Cb 2.12 -0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 30.66 1khm h GLU 42 CO 0.24 0.88 -0.95 1.03 -1.16 0.00 0.00 179.01 179.05 1khm h SER 43 N 0.79 0.00 0.00 1.42 0.87 -1.25 -3.47 113.55 111.91 1khm h SER 43 Ca 0.16 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.72 1khm h SER 43 Cb 0.42 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.38 1khm h SER 43 CO 0.01 0.31 0.00 0.61 -0.53 0.00 0.00 176.83 177.24 1khm n GLY 44 N 1.26 0.83 3.89 5.77 0.00 -0.52 -4.78 105.19 111.64 1khm n GLY 44 Ca -0.03 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.70 1khm n GLY 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1khm s ALA 45 N -3.47 3.24 -0.08 4.61 0.00 -1.22 -5.00 121.76 119.84 1khm s ALA 45 Ca 0.00 -0.34 -0.01 0.00 0.00 0.00 0.00 51.96 51.62 1khm s ALA 45 Cb 0.00 -2.82 -0.03 0.00 0.00 0.00 0.00 23.12 20.27 1khm s ALA 45 CO 0.00 -0.58 -0.03 -1.12 0.00 0.00 0.00 175.76 174.03 1khm s SER 46 N -4.17 4.94 -0.01 0.00 0.01 -0.92 -4.68 113.70 108.87 1khm s SER 46 Ca 0.52 0.06 0.01 0.00 1.31 0.00 0.00 55.95 57.85 1khm s SER 46 Cb -0.11 -1.32 0.00 0.00 0.21 0.00 0.00 66.02 64.80 1khm s SER 46 CO 0.49 0.37 -0.03 -0.63 0.41 0.00 0.00 173.24 173.85 1khm s ILE 47 N -0.84 0.26 -0.11 1.44 1.01 -1.26 -1.31 121.20 120.40 1khm s ILE 47 Ca 0.13 -0.10 0.03 0.00 0.00 0.00 0.00 60.65 60.70 1khm s ILE 47 Cb -0.11 -0.26 0.01 0.00 0.01 0.00 0.00 42.46 42.11 1khm s ILE 47 CO 0.02 0.10 -0.19 -0.75 0.00 0.00 0.00 174.94 174.12 1khm s LYS 48 N 0.18 2.54 -0.16 2.79 2.20 -0.73 -5.00 119.74 121.56 1khm s LYS 48 Ca -0.01 -0.69 -0.09 0.00 -0.36 0.00 0.00 55.97 54.81 1khm s LYS 48 Cb -0.04 -2.04 -0.05 0.00 -1.51 0.00 0.00 37.83 34.19 1khm s LYS 48 CO -0.00 0.03 0.15 0.42 -0.36 0.00 0.00 175.35 175.59 1khm s ILE 49 N 0.71 5.43 0.22 5.43 1.01 -1.26 -1.82 121.20 130.92 1khm s ILE 49 Ca -0.12 0.24 -0.04 0.00 0.00 0.00 0.00 60.65 60.73 1khm s ILE 49 Cb -0.16 -3.46 -0.05 0.00 0.01 0.00 0.00 42.46 38.80 1khm s ILE 49 CO 0.02 0.51 0.47 1.51 0.00 0.00 0.00 174.94 177.45 1khm s ASP 50 N -0.20 6.46 0.57 3.58 1.47 -1.15 -5.02 116.67 122.37 1khm s ASP 50 Ca 0.12 0.63 -0.19 0.00 1.18 0.00 0.00 52.55 54.28 1khm s ASP 50 Cb -0.12 -2.11 -0.05 0.00 -0.34 0.00 0.00 42.92 40.31 1khm s ASP 50 CO 0.01 -0.08 1.19 -1.61 0.68 0.00 0.00 175.17 175.36 1khm s GLU 51 N -3.18 3.14 0.46 2.11 2.02 -1.26 -4.54 118.70 117.45 1khm s GLU 51 Ca 0.42 1.78 -0.25 0.00 0.02 0.00 0.00 54.97 56.94 1khm s GLU 51 Cb -0.11 -1.99 -0.08 0.00 0.10 0.00 0.00 34.13 32.05 1khm s GLU 51 CO 0.27 -1.06 1.41 -1.25 0.02 0.00 0.00 175.26 174.65 1khm s PRO 52 N -3.26 3.62 -0.25 0.39 0.04 -1.26 -4.86 135.00 129.42 1khm s PRO 52 Ca 0.75 2.37 -0.27 0.00 0.04 0.00 0.00 61.00 63.90 1khm s PRO 52 Cb -0.29 -2.60 0.00 0.00 0.04 0.00 0.00 34.50 31.65 1khm s PRO 52 CO 0.32 -0.85 0.93 -0.51 0.04 0.00 0.00 177.00 176.93 1khm s LEU 53 N -2.82 4.07 0.10 -3.56 1.43 -1.26 -4.97 118.68 111.67 1khm s LEU 53 Ca 0.62 1.14 -0.36 0.00 -1.03 0.00 0.00 54.13 54.50 1khm s LEU 53 Cb -0.43 -3.35 -0.16 0.00 0.03 0.00 0.00 46.19 42.29 1khm s LEU 53 CO 0.54 -0.62 1.40 -0.62 0.23 0.00 0.00 176.35 177.29 1khm n GLU 54 N 6.22 1.38 -0.11 1.70 4.71 -1.26 -1.81 120.64 131.46 1khm n GLU 54 Ca 0.08 0.50 0.00 0.00 -0.01 0.00 0.00 57.16 57.73 1khm n GLU 54 Cb 0.47 -2.17 0.00 0.00 -1.01 0.00 0.00 31.44 28.73 1khm n GLU 54 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1khm n GLY 55 N 2.74 0.93 3.34 0.62 0.00 -1.26 -5.07 105.19 106.49 1khm n GLY 55 Ca 0.18 -0.10 -0.08 0.00 0.00 0.00 0.00 46.02 46.02 1khm n GLY 55 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1khm s SER 56 N -2.09 -0.48 -0.31 1.61 0.15 -0.75 -5.04 113.70 106.80 1khm s SER 56 Ca 0.00 1.07 -0.05 0.00 0.70 0.00 0.00 55.95 57.67 1khm s SER 56 Cb 0.00 1.28 -0.06 0.00 -1.71 0.00 0.00 66.02 65.53 1khm s SER 56 CO 0.00 -0.22 3.09 -0.62 1.20 0.00 0.00 173.24 176.69 1khm n GLU 57 N 4.98 2.30 -4.02 5.44 1.02 -1.26 -4.59 120.64 124.50 1khm n GLU 57 Ca -0.14 -1.85 -0.08 0.00 -0.02 0.00 0.00 57.16 55.06 1khm n GLU 57 Cb 0.52 -2.10 -0.11 0.00 -0.02 0.00 0.00 31.44 29.73 1khm n GLU 57 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1khm s ASP 58 N 1.00 0.34 -0.04 1.62 1.11 -1.26 -1.17 116.67 118.26 1khm s ASP 58 Ca 0.62 -0.70 0.07 0.00 0.18 0.00 0.00 52.55 52.71 1khm s ASP 58 Cb 0.35 0.14 -0.02 0.00 1.07 0.00 0.00 42.92 44.47 1khm s ASP 58 CO -0.14 -0.42 -0.24 -0.13 1.18 0.00 0.00 175.17 175.42 1khm s ARG 59 N -2.47 2.36 -0.00 8.23 0.52 -1.00 -4.41 118.95 122.18 1khm s ARG 59 Ca -0.07 -0.89 0.02 0.00 -0.52 0.00 0.00 55.73 54.28 1khm s ARG 59 Cb -0.03 -2.14 -0.03 0.00 0.52 0.00 0.00 34.95 33.27 1khm s ARG 59 CO -0.05 0.49 -0.03 0.42 0.02 0.00 0.00 175.30 176.15 1khm s ILE 60 N -0.42 3.91 0.03 1.52 1.01 -1.26 -1.94 121.20 124.06 1khm s ILE 60 Ca 0.04 -0.68 0.06 0.00 0.00 0.00 0.00 60.65 60.08 1khm s ILE 60 Cb -0.12 -2.72 -0.02 0.00 0.01 0.00 0.00 42.46 39.61 1khm s ILE 60 CO 0.01 0.39 -0.19 -0.63 0.00 0.00 0.00 174.94 174.52 1khm s ILE 61 N -1.04 1.51 -0.17 2.92 1.01 0.57 -2.94 121.20 123.06 1khm s ILE 61 Ca 0.18 -1.09 0.00 0.00 0.00 0.00 0.00 60.65 59.74 1khm s ILE 61 Cb -0.11 -1.31 0.01 0.00 0.01 0.00 0.00 42.46 41.05 1khm s ILE 61 CO 0.09 0.19 -0.16 -0.89 0.00 0.00 0.00 174.94 174.17 1khm s THR 62 N -0.75 2.44 -0.16 2.92 2.01 -0.76 -0.03 115.64 121.31 1khm s THR 62 Ca 0.06 -0.83 -0.07 0.00 0.31 0.00 0.00 61.69 61.16 1khm s THR 62 Cb -0.08 -2.04 -0.04 0.00 0.01 0.00 0.00 72.50 70.35 1khm s THR 62 CO 0.01 0.51 0.09 -0.63 -0.69 0.00 0.00 174.62 173.92 1khm s ILE 63 N 1.13 5.06 -0.06 1.82 1.01 -0.40 -1.77 121.20 127.99 1khm s ILE 63 Ca 0.01 0.05 0.02 0.00 0.00 0.00 0.00 60.65 60.73 1khm s ILE 63 Cb -0.14 -3.25 0.02 0.00 0.01 0.00 0.00 42.46 39.10 1khm s ILE 63 CO -0.06 0.51 -0.08 -0.89 0.00 0.00 0.00 174.94 174.41 1khm s THR 64 N -0.13 0.85 -4.80 2.92 2.01 -0.42 -2.51 115.64 113.56 1khm s THR 64 Ca 0.08 -0.31 0.00 0.00 0.31 0.00 0.00 61.69 61.78 1khm s THR 64 Cb -0.12 -0.82 0.00 0.00 0.01 0.00 0.00 72.50 71.58 1khm s THR 64 CO 0.01 0.29 0.00 0.61 -0.69 0.00 0.00 174.62 174.84 1khm n GLY 65 N 3.95 -1.93 3.78 4.40 0.00 -1.19 -2.16 105.19 112.04 1khm n GLY 65 Ca -0.23 -1.25 -0.32 0.00 0.00 0.00 0.00 46.02 44.22 1khm n GLY 65 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1khm s THR 66 N -2.64 3.41 0.25 2.61 -4.23 -1.26 -3.27 115.64 110.51 1khm s THR 66 Ca 0.00 0.51 -0.04 0.00 -1.18 0.00 0.00 61.69 60.98 1khm s THR 66 Cb 0.00 -3.04 0.23 0.00 1.34 0.00 0.00 72.50 71.03 1khm s THR 66 CO 0.00 -0.54 1.70 -0.61 -0.54 0.00 0.00 174.62 174.62 1khm h GLN 67 N -0.73 0.32 -0.09 3.99 4.15 -1.94 0.17 115.11 120.99 1khm h GLN 67 Ca -0.44 -0.02 -0.02 0.00 0.77 0.00 0.00 58.65 58.94 1khm h GLN 67 Cb 1.23 -0.07 -0.00 0.00 0.21 0.00 0.00 27.48 28.85 1khm h GLN 67 CO 0.53 0.21 -0.02 0.22 -1.93 0.00 0.00 178.83 177.84 1khm h ASP 68 N 0.33 0.17 -0.69 -0.69 3.58 -1.99 0.38 116.42 117.51 1khm h ASP 68 Ca 0.43 -0.36 0.08 0.00 0.42 0.00 0.00 57.03 57.59 1khm h ASP 68 Cb 0.71 -0.05 -0.04 0.00 1.72 0.00 0.00 39.33 41.67 1khm h ASP 68 CO -0.48 0.49 0.46 1.56 -2.88 0.00 0.00 179.24 178.39 1khm h GLN 69 N -0.16 0.62 -0.11 0.28 4.20 -1.59 -0.33 115.11 118.03 1khm h GLN 69 Ca 0.02 -0.04 -0.07 0.00 0.06 0.00 0.00 58.65 58.63 1khm h GLN 69 Cb 0.41 -0.14 0.00 0.00 0.30 0.00 0.00 27.48 28.05 1khm h GLN 69 CO 0.01 0.41 -0.20 0.82 -0.67 0.00 0.00 178.83 179.20 1khm h ILE 70 N 0.64 1.38 -0.69 2.54 2.04 -0.39 -2.34 117.51 120.70 1khm h ILE 70 Ca 0.31 -1.47 0.01 0.00 1.00 0.00 0.00 64.86 64.71 1khm h ILE 70 Cb 0.37 2.08 -0.04 0.00 -0.74 0.00 0.00 36.82 38.50 1khm h ILE 70 CO -0.10 0.43 0.45 -0.61 0.00 0.00 0.00 178.15 178.32 1khm h GLN 71 N -0.11 0.90 -0.18 2.37 4.15 -0.17 0.55 115.11 122.63 1khm h GLN 71 Ca 0.01 -0.05 -0.02 0.00 0.77 0.00 0.00 58.65 59.35 1khm h GLN 71 Cb 0.78 -0.20 -0.01 0.00 0.21 0.00 0.00 27.48 28.26 1khm h GLN 71 CO 0.05 0.59 -0.00 -0.91 -1.93 0.00 0.00 178.83 176.63 1khm h ASN 72 N 0.92 0.23 0.04 -0.69 4.21 -1.08 -0.91 115.58 118.30 1khm h ASN 72 Ca 0.26 -0.03 -0.08 0.00 1.21 0.00 0.00 56.30 57.66 1khm h ASN 72 Cb -0.09 -0.06 0.01 0.00 -1.12 0.00 0.00 38.32 37.06 1khm h ASN 72 CO -0.06 0.28 -0.35 0.00 -1.29 0.00 0.00 177.43 176.01 1khm h ALA 73 N 1.75 -0.01 -0.83 -0.83 0.00 -0.54 -2.93 119.26 115.88 1khm h ALA 73 Ca 0.06 -0.55 0.06 0.00 0.00 0.00 0.00 54.91 54.48 1khm h ALA 73 Cb 0.18 0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.95 1khm h ALA 73 CO 0.00 0.15 0.54 1.96 0.00 0.00 0.00 179.25 181.91 1khm h GLN 74 N -0.60 0.92 -0.15 0.00 4.20 0.32 -0.84 115.11 118.95 1khm h GLN 74 Ca -0.06 -0.06 -0.14 0.00 0.06 0.00 0.00 58.65 58.46 1khm h GLN 74 Cb 1.20 -0.21 -0.01 0.00 0.30 0.00 0.00 27.48 28.76 1khm h GLN 74 CO 0.07 0.61 -0.51 -0.92 -0.67 0.00 0.00 178.83 177.41 1khm h TYR 75 N 0.95 0.51 0.00 2.96 5.03 -1.24 -2.08 116.97 123.09 1khm h TYR 75 Ca 0.35 -0.17 -0.00 0.00 2.58 0.00 0.00 58.73 61.49 1khm h TYR 75 Cb 0.17 -0.10 -0.00 0.00 1.55 0.00 0.00 36.73 38.35 1khm h TYR 75 CO -0.00 0.83 -0.01 -0.07 -1.32 0.00 0.00 178.16 177.59 1khm h LEU 76 N 0.32 0.00 0.04 2.82 3.38 -1.07 -2.32 115.31 118.49 1khm h LEU 76 Ca 0.01 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.88 1khm h LEU 76 Cb 1.00 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.76 1khm h LEU 76 CO 0.09 0.01 -0.45 -0.07 0.09 0.00 0.00 178.44 178.11 1khm h LEU 77 N 0.00 0.32 -1.07 1.67 3.38 -0.78 -2.09 115.31 116.74 1khm h LEU 77 Ca -0.00 -0.87 -0.03 0.00 0.09 0.00 0.00 57.88 57.07 1khm h LEU 77 Cb 0.73 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.35 1khm h LEU 77 CO 0.00 1.15 0.25 -0.61 0.09 0.00 0.00 178.44 179.32 1khm h GLN 78 N -0.47 0.90 0.00 1.13 4.15 -1.32 -2.46 115.11 117.05 1khm h GLN 78 Ca -0.07 -0.14 -0.09 0.00 0.77 0.00 0.00 58.65 59.12 1khm h GLN 78 Cb 1.26 -0.16 -0.01 0.00 0.21 0.00 0.00 27.48 28.78 1khm h GLN 78 CO 0.09 0.74 -0.43 -0.97 -1.93 0.00 0.00 178.83 176.33 1khm h ASN 79 N 0.89 0.00 -0.51 -0.69 -0.73 -1.48 -3.14 115.58 109.92 1khm h ASN 79 Ca 0.21 0.00 -0.06 0.00 1.87 0.00 0.00 56.30 58.32 1khm h ASN 79 Cb 0.18 0.00 -0.03 0.00 0.27 0.00 0.00 38.32 38.74 1khm h ASN 79 CO -0.02 0.43 0.11 -1.28 -0.37 0.00 0.00 177.43 176.30 1khm h SER 80 N 0.00 0.83 -0.92 1.15 0.87 -0.88 -2.74 113.55 111.86 1khm h SER 80 Ca -0.00 -0.17 0.19 0.00 -1.23 0.00 0.00 61.79 60.58 1khm h SER 80 Cb 1.25 -0.22 -0.17 0.00 -0.44 0.00 0.00 62.40 62.82 1khm h SER 80 CO 0.06 0.83 -0.21 0.58 -0.53 0.00 0.00 176.83 177.55 1khm h VAL 81 N 0.84 0.08 -0.16 2.23 2.07 -1.48 1.70 116.25 121.54 1khm h VAL 81 Ca 0.18 -0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.74 1khm h VAL 81 Cb 0.35 0.08 -0.01 0.00 -1.52 0.00 0.00 31.29 30.19 1khm h VAL 81 CO 0.00 0.00 0.59 0.11 0.02 0.00 0.00 177.57 178.30 1khm h LYS 82 N 0.00 0.00 0.00 1.57 1.57 -1.65 0.88 116.57 118.94 1khm h LYS 82 Ca 0.45 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.23 1khm h LYS 82 Cb 0.70 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.01 1khm h LYS 82 CO -0.94 0.00 0.11 0.94 -0.57 0.00 0.00 179.45 178.98 1khm n GLN 83 N -2.96 0.00 -0.38 3.15 7.27 0.58 -0.36 117.38 124.67 1khm n GLN 83 Ca 0.02 0.40 -0.09 0.00 0.07 0.00 0.00 57.00 57.41 1khm n GLN 83 Cb 0.67 -1.61 -0.03 0.00 2.41 0.00 0.00 30.24 31.68 1khm n GLN 83 CO 0.00 0.00 0.00 0.98 0.07 0.00 0.00 177.06 178.11 1khm n TYR 84 N -1.41 0.41 -0.93 3.69 9.36 0.31 -4.19 117.16 124.39 1khm n TYR 84 Ca -0.00 -0.93 0.00 0.00 3.32 0.00 0.00 57.90 60.29 1khm n TYR 84 Cb 0.11 -1.02 0.00 0.00 -0.63 0.00 0.00 39.34 37.80 1khm n TYR 84 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1khm n SER 85 N 3.69 -4.53 0.06 2.98 3.41 -1.22 -4.85 113.62 113.17 1khm n SER 85 Ca 0.20 0.00 -0.03 0.00 -0.26 0.00 0.00 58.87 58.79 1khm n SER 85 Cb 0.19 -2.81 -0.01 0.00 -0.26 0.00 0.00 64.21 61.32 1khm n SER 85 CO 0.00 0.00 0.00 1.23 -0.16 0.00 0.00 175.04 176.11 1khm h GLY 86 N 0.00 -0.18 -6.63 5.00 0.00 -0.87 -3.32 103.07 97.08 1khm h GLY 86 Ca 0.00 0.07 -0.57 0.00 0.00 0.00 0.00 47.33 46.83 1khm h GLY 86 CO 0.00 -0.06 1.09 0.54 0.00 0.00 0.00 176.54 178.11 1khm s LYS 87 N -2.27 3.60 -0.12 4.80 1.02 -1.12 -4.35 119.74 121.30 1khm s LYS 87 Ca -0.02 1.11 -0.06 0.00 0.02 0.00 0.00 55.97 57.01 1khm s LYS 87 Cb 0.00 -4.03 0.02 0.00 -0.52 0.00 0.00 37.83 33.30 1khm s LYS 87 CO 0.07 -1.53 0.13 1.19 -0.92 0.00 0.00 175.35 174.29 1khm n PHE 88 N 8.86 -2.55 0.00 3.18 3.72 -1.26 -4.97 117.46 124.44 1khm n PHE 88 Ca 0.17 1.45 0.00 0.00 -0.05 0.00 0.00 57.45 59.02 1khm n PHE 88 Cb 0.47 -2.69 0.00 0.00 -0.94 0.00 0.00 39.48 36.33 1khm n PHE 88 CO 0.00 0.00 0.00 1.97 -0.05 0.00 0.00 176.76 178.68