#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knl s ILE 4 N 0.00 5.15 0.07 -0.18 1.01 -0.57 -1.11 121.20 125.57 3knl s ILE 4 Ca 0.00 0.93 0.03 0.00 0.00 0.00 0.00 60.65 61.61 3knl s ILE 4 Cb 0.00 -3.82 -0.04 0.00 0.01 0.00 0.00 42.46 38.61 3knl s ILE 4 CO 0.00 0.25 0.05 -0.60 0.00 0.00 0.00 174.94 174.63 3knl s ARG 5 N 1.17 2.78 -0.24 2.79 3.52 0.44 -1.87 118.95 127.53 3knl s ARG 5 Ca 0.24 -0.71 -0.03 0.00 -0.13 0.00 0.00 55.73 55.10 3knl s ARG 5 Cb -0.15 -2.67 0.10 0.00 -1.56 0.00 0.00 34.95 30.67 3knl s ARG 5 CO 0.10 0.57 0.20 0.96 -0.81 0.00 0.00 175.30 176.32 3knl s ILE 6 N -1.32 -0.26 -0.37 4.11 -4.36 -0.90 0.32 121.20 118.42 3knl s ILE 6 Ca 0.27 -0.37 -0.25 0.00 -0.26 0.00 0.00 60.65 60.03 3knl s ILE 6 Cb -0.12 -0.82 0.01 0.00 1.25 0.00 0.00 42.46 42.78 3knl s ILE 6 CO 0.19 -0.41 0.90 -0.54 0.24 0.00 0.00 174.94 175.32 3knl s LYS 7 N 2.26 3.82 -0.43 0.37 -0.14 -1.22 -2.70 119.74 121.69 3knl s LYS 7 Ca 0.07 0.52 -0.04 0.00 -1.36 0.00 0.00 55.97 55.17 3knl s LYS 7 Cb -0.15 -3.81 0.12 0.00 -1.68 0.00 0.00 37.83 32.31 3knl s LYS 7 CO -0.23 -0.94 0.24 -0.51 -0.76 0.00 0.00 175.35 173.15 3knl s LEU 8 N 3.41 5.32 0.00 3.17 1.43 0.40 -2.54 118.68 129.87 3knl s LEU 8 Ca 0.37 -2.07 0.00 0.00 -1.03 0.00 0.00 54.13 51.39 3knl s LEU 8 Cb -0.12 -1.86 0.00 0.00 0.03 0.00 0.00 46.19 44.24 3knl s LEU 8 CO 0.18 -0.55 0.00 0.54 0.23 0.00 0.00 176.35 176.75 3knl n ARG 9 N 4.56 3.26 0.00 1.70 1.74 -1.24 -1.31 116.66 125.37 3knl n ARG 9 Ca -0.02 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.06 3knl n ARG 9 Cb 0.41 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.85 3knl n ARG 9 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3knl n GLY 10 N 5.00 2.46 0.13 -0.13 0.00 -1.24 -3.94 105.19 107.47 3knl n GLY 10 Ca 0.00 -1.98 -0.20 0.00 0.00 0.00 0.00 46.02 43.84 3knl n GLY 10 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3knl n PHE 11 N 0.59 0.97 -3.06 1.61 0.99 -1.26 -1.98 117.46 115.32 3knl n PHE 11 Ca 0.00 0.22 -0.41 0.00 -0.00 0.00 0.00 57.45 57.26 3knl n PHE 11 Cb 0.00 -1.13 -0.06 0.00 -1.00 0.00 0.00 39.48 37.29 3knl n PHE 11 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 3knl s ASP 12 N -6.84 6.69 0.45 4.37 3.68 -1.26 -4.70 116.67 119.07 3knl s ASP 12 Ca -0.23 0.85 0.31 0.00 2.13 0.00 0.00 52.55 55.61 3knl s ASP 12 Cb 0.07 -2.37 1.60 0.00 -1.45 0.00 0.00 42.92 40.77 3knl s ASP 12 CO 0.74 -0.36 1.94 1.12 0.13 0.00 0.00 175.17 178.75 3knl h HIS 13 N 7.65 0.00 0.00 -5.34 2.07 -1.95 -0.69 115.15 116.88 3knl h HIS 13 Ca -0.28 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.24 3knl h HIS 13 Cb 1.13 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.11 3knl h HIS 13 CO 0.73 0.00 -0.11 0.87 -3.07 0.00 0.00 177.93 176.36 3knl h LYS 14 N 0.00 0.00 -0.84 5.12 1.57 -1.99 -3.19 116.57 117.24 3knl h LYS 14 Ca 0.00 0.00 0.21 0.00 -1.87 0.00 0.00 60.65 58.99 3knl h LYS 14 Cb 0.10 0.00 -0.14 0.00 0.08 0.00 0.00 32.23 32.27 3knl h LYS 14 CO 0.00 0.00 0.17 1.79 -0.57 0.00 0.00 179.45 180.84 3knl h THR 15 N -0.55 0.33 0.00 -0.16 1.35 -1.93 0.27 112.91 112.21 3knl h THR 15 Ca 0.00 -0.06 0.00 0.00 -0.55 0.00 0.00 66.41 65.80 3knl h THR 15 Cb 0.11 0.13 0.00 0.00 -1.73 0.00 0.00 68.15 66.65 3knl h THR 15 CO 0.00 0.03 0.00 -0.11 -0.25 0.00 0.00 175.52 175.19 3knl n LEU 16 N -5.26 0.01 -0.44 3.87 -0.00 -0.28 -2.33 117.00 112.57 3knl n LEU 16 Ca 0.19 0.73 0.37 0.00 -0.00 0.00 0.00 56.01 57.30 3knl n LEU 16 Cb 0.62 -0.23 0.69 0.00 -0.00 0.00 0.00 43.42 44.50 3knl n LEU 16 CO 0.06 -0.23 1.31 -0.78 -0.00 0.00 0.00 177.39 177.75 3knl h ASP 17 N 0.00 0.16 0.00 1.96 3.58 -1.48 0.15 116.42 120.79 3knl h ASP 17 Ca 0.00 0.06 0.00 0.00 0.42 0.00 0.00 57.03 57.51 3knl h ASP 17 Cb 0.00 0.04 0.00 0.00 1.72 0.00 0.00 39.33 41.09 3knl h ASP 17 CO 0.00 -0.04 0.00 0.00 -2.88 0.00 0.00 179.24 176.32 3knl n ALA 18 N -2.67 0.00 0.26 -0.78 0.00 0.93 -0.74 120.51 117.52 3knl n ALA 18 Ca 0.33 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.95 3knl n ALA 18 Cb 1.41 0.00 0.86 0.00 0.00 0.00 0.00 19.45 21.72 3knl n ALA 18 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3knl h SER 19 N 0.00 0.00 0.04 0.00 4.64 -1.33 0.64 113.55 117.54 3knl h SER 19 Ca 0.00 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 61.15 3knl h SER 19 Cb 0.00 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.09 3knl h SER 19 CO 0.00 0.00 -0.60 0.00 -0.87 0.00 0.00 176.83 175.36 3knl h ALA 20 N 1.54 0.64 -0.11 5.18 0.00 -0.72 -0.97 119.26 124.82 3knl h ALA 20 Ca 0.06 -0.54 0.00 0.00 0.00 0.00 0.00 54.91 54.43 3knl h ALA 20 Cb 0.62 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.34 3knl h ALA 20 CO -0.00 0.70 0.00 0.94 0.00 0.00 0.00 179.25 180.89 3knl n GLN 21 N -3.94 1.38 0.02 0.00 0.00 0.21 -3.21 117.38 111.85 3knl n GLN 21 Ca -0.04 -0.58 -0.13 0.00 -0.00 0.00 0.00 57.00 56.25 3knl n GLN 21 Cb 0.64 -1.28 -0.14 0.00 0.00 0.00 0.00 30.24 29.45 3knl n GLN 21 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.06 176.84 3knl h LYS 22 N 1.09 0.12 0.00 3.69 3.11 -0.09 -3.29 116.57 121.21 3knl h LYS 22 Ca 0.00 -0.21 0.00 0.00 -2.81 0.00 0.00 60.65 57.63 3knl h LYS 22 Cb 0.24 0.08 0.00 0.00 -1.00 0.00 0.00 32.23 31.55 3knl h LYS 22 CO 0.00 0.87 0.00 0.82 -2.81 0.00 0.00 179.45 178.33 3knl h ILE 23 N 0.03 0.00 -1.12 2.00 2.04 -1.50 -3.13 117.51 115.84 3knl h ILE 23 Ca -0.27 -0.44 -0.52 0.00 1.00 0.00 0.00 64.86 64.63 3knl h ILE 23 Cb 1.99 1.33 -0.19 0.00 -0.74 0.00 0.00 36.82 39.21 3knl h ILE 23 CO 0.11 0.00 0.52 0.52 0.00 0.00 0.00 178.15 179.31 3knl n VAL 24 N -2.58 3.30 0.06 1.67 0.31 -1.24 -3.28 118.33 116.57 3knl n VAL 24 Ca 0.03 -2.99 0.00 0.00 -0.01 0.00 0.00 64.34 61.36 3knl n VAL 24 Cb 0.32 -1.48 0.00 0.00 -0.91 0.00 0.00 33.84 31.77 3knl n VAL 24 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3knl n GLU 25 N 0.49 0.00 0.00 5.55 1.02 -1.18 -4.71 120.64 121.80 3knl n GLU 25 Ca 0.48 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.62 3knl n GLU 25 Cb 0.51 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.93 3knl n GLU 25 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3knl n ALA 26 N -2.77 0.96 -0.11 0.62 0.00 -1.24 0.33 120.51 118.30 3knl n ALA 26 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.24 3knl n ALA 26 Cb 0.00 -0.95 -0.08 0.00 0.00 0.00 0.00 19.45 18.41 3knl n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3knl n ALA 27 N -1.47 0.85 -0.18 0.00 0.00 -1.20 -3.33 120.51 115.17 3knl n ALA 27 Ca 0.00 -0.68 0.03 0.00 0.00 0.00 0.00 53.44 52.79 3knl n ALA 27 Cb 0.02 -0.20 0.30 0.00 0.00 0.00 0.00 19.45 19.57 3knl n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3knl h ARG 28 N -1.00 0.86 -0.40 0.00 3.08 -1.32 1.99 114.38 117.59 3knl h ARG 28 Ca -0.35 -0.05 -0.04 0.00 0.07 0.00 0.00 59.98 59.61 3knl h ARG 28 Cb 1.22 -0.19 -0.02 0.00 0.08 0.00 0.00 29.97 31.06 3knl h ARG 28 CO -0.21 0.57 0.08 -0.09 -1.07 0.00 0.00 179.97 179.25 3knl h ARG 29 N 0.88 0.65 -0.35 0.04 2.43 -0.31 -3.31 114.38 114.41 3knl h ARG 29 Ca 0.27 -0.16 -0.27 0.00 -0.81 0.00 0.00 59.98 59.01 3knl h ARG 29 Cb 0.01 -0.08 -0.24 0.00 -0.42 0.00 0.00 29.97 29.23 3knl h ARG 29 CO -0.07 0.68 -0.72 -1.13 -1.51 0.00 0.00 179.97 177.22 3knl n SER 30 N -4.54 3.03 -3.92 -3.80 3.41 -0.86 -5.05 113.62 101.88 3knl n SER 30 Ca -0.00 -3.56 -0.09 0.00 -0.26 0.00 0.00 58.87 54.95 3knl n SER 30 Cb 0.22 -0.43 -0.07 0.00 -0.26 0.00 0.00 64.21 63.67 3knl n SER 30 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 3knl s GLY 31 N -3.35 0.35 0.00 5.00 0.00 0.67 -2.66 107.32 107.34 3knl s GLY 31 Ca 0.42 -0.79 0.00 0.00 0.00 0.00 0.00 44.72 44.35 3knl s GLY 31 CO -0.03 -0.81 0.29 0.00 0.00 0.00 0.00 173.10 172.55 3knl n ALA 32 N -0.17 0.00 -2.41 3.20 0.00 -1.26 -4.63 120.51 115.23 3knl n ALA 32 Ca -0.10 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.27 3knl n ALA 32 Cb 0.63 0.01 -0.10 0.00 0.00 0.00 0.00 19.45 19.98 3knl n ALA 32 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3knl s GLN 33 N -0.58 0.52 -0.05 0.00 -0.21 -1.26 -4.95 119.66 113.14 3knl s GLN 33 Ca 0.00 -1.00 -0.02 0.00 0.02 0.00 0.00 55.36 54.36 3knl s GLN 33 Cb 0.00 0.18 0.03 0.00 1.00 0.00 0.00 33.01 34.23 3knl s GLN 33 CO 0.00 -0.10 0.11 0.08 -2.12 0.00 0.00 175.29 173.26 3knl s VAL 34 N -3.09 -0.05 0.28 1.09 1.01 -1.26 -1.47 120.40 116.92 3knl s VAL 34 Ca -0.01 0.17 -0.30 0.00 0.00 0.00 0.00 61.98 61.85 3knl s VAL 34 Cb 0.02 -0.19 -0.10 0.00 0.00 0.00 0.00 36.38 36.11 3knl s VAL 34 CO -0.07 0.07 1.45 -0.94 0.00 0.00 0.00 175.10 175.61 3knl s SER 35 N 1.03 6.59 0.57 3.32 1.04 0.17 -4.97 113.70 121.44 3knl s SER 35 Ca -0.08 2.76 -0.19 0.00 0.48 0.00 0.00 55.95 58.92 3knl s SER 35 Cb -0.11 -2.63 -0.05 0.00 0.10 0.00 0.00 66.02 63.33 3knl s SER 35 CO -0.05 -0.73 1.17 -0.83 0.98 0.00 0.00 173.24 173.78 3knl s GLY 36 N 0.20 2.68 -0.67 7.32 0.00 -1.26 -4.18 107.32 111.41 3knl s GLY 36 Ca 0.58 0.91 -0.35 0.00 0.00 0.00 0.00 44.72 45.86 3knl s GLY 36 CO 0.48 1.29 2.40 -1.05 0.00 0.00 0.00 173.10 176.22 3knl n PRO 37 N -1.46 0.30 -3.69 2.90 -0.02 -1.26 -4.88 135.00 126.89 3knl n PRO 37 Ca 0.13 0.05 -0.37 0.00 -2.02 0.00 0.00 63.50 61.29 3knl n PRO 37 Cb 0.50 -1.87 -0.10 0.00 -0.02 0.00 0.00 33.50 32.01 3knl n PRO 37 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 3knl s ILE 38 N 8.08 5.11 -0.60 4.25 -4.36 -0.74 -4.99 121.20 127.95 3knl s ILE 38 Ca 1.22 0.10 -0.14 0.00 -0.26 0.00 0.00 60.65 61.57 3knl s ILE 38 Cb -1.15 -3.39 0.15 0.00 1.25 0.00 0.00 42.46 39.31 3knl s ILE 38 CO 0.52 0.33 0.54 -2.16 0.24 0.00 0.00 174.94 174.40 3knl s PRO 39 N 1.30 3.03 0.62 0.37 0.04 -1.26 -0.03 135.00 139.07 3knl s PRO 39 Ca 0.07 -1.94 -0.18 0.00 0.04 0.00 0.00 61.00 58.98 3knl s PRO 39 Cb -0.14 -4.24 -0.02 0.00 0.04 0.00 0.00 34.50 30.14 3knl s PRO 39 CO 0.06 -1.29 1.20 -0.48 0.04 0.00 0.00 177.00 176.53 3knl s LEU 40 N 1.13 3.58 0.74 -3.56 2.34 -1.20 -4.92 118.68 116.78 3knl s LEU 40 Ca 0.08 2.34 -0.17 0.00 0.06 0.00 0.00 54.13 56.44 3knl s LEU 40 Cb -0.24 -4.59 -0.11 0.00 -0.56 0.00 0.00 46.19 40.69 3knl s LEU 40 CO -0.01 -1.70 -0.12 -0.81 -1.06 0.00 0.00 176.35 172.65 3knl n PRO 41 N -1.85 0.07 -3.92 1.48 -0.04 -1.26 -4.25 135.00 125.24 3knl n PRO 41 Ca 0.13 0.04 -0.34 0.00 -0.04 0.00 0.00 63.50 63.29 3knl n PRO 41 Cb 0.50 -1.27 -0.05 0.00 -0.04 0.00 0.00 33.50 32.63 3knl n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 3knl s THR 42 N -1.99 5.39 -0.43 0.52 2.01 -1.26 -4.58 115.64 115.30 3knl s THR 42 Ca 0.54 -0.10 -0.17 0.00 0.31 0.00 0.00 61.69 62.27 3knl s THR 42 Cb -0.35 -3.48 0.03 0.00 0.01 0.00 0.00 72.50 68.71 3knl s THR 42 CO 0.69 0.39 0.44 -0.13 -0.69 0.00 0.00 174.62 175.32 3knl s ARG 43 N -1.73 3.08 0.07 4.92 1.81 -1.25 -5.01 118.95 120.84 3knl s ARG 43 Ca 0.24 -0.84 -0.26 0.00 -1.72 0.00 0.00 55.73 53.15 3knl s ARG 43 Cb -0.12 -3.99 -0.06 0.00 -0.45 0.00 0.00 34.95 30.32 3knl s ARG 43 CO 0.15 -0.89 0.82 0.54 -0.68 0.00 0.00 175.30 175.24 3knl s VAL 44 N 2.11 4.64 -0.60 3.52 0.11 -1.26 -3.12 120.40 125.79 3knl s VAL 44 Ca 0.11 1.76 0.06 0.00 -2.93 0.00 0.00 61.98 60.98 3knl s VAL 44 Cb -0.18 -4.18 0.22 0.00 -1.53 0.00 0.00 36.38 30.71 3knl s VAL 44 CO 0.13 0.36 0.61 -1.14 -3.33 0.00 0.00 175.10 171.73 3knl n ARG 45 N 2.71 1.86 -1.58 1.54 0.00 -1.25 -4.98 116.66 114.97 3knl n ARG 45 Ca -0.01 -4.28 -0.30 0.00 -0.00 0.00 0.00 57.85 53.26 3knl n ARG 45 Cb 0.50 -2.06 0.07 0.00 0.00 0.00 0.00 32.46 30.97 3knl n ARG 45 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.63 178.66 3knl s ARG 46 N -1.78 2.44 -0.05 -0.14 0.52 -1.26 -2.94 118.95 115.73 3knl s ARG 46 Ca 0.34 0.75 -0.02 0.00 -0.52 0.00 0.00 55.73 56.28 3knl s ARG 46 Cb 0.09 -1.95 0.04 0.00 0.52 0.00 0.00 34.95 33.65 3knl s ARG 46 CO -0.09 -1.40 0.10 -0.06 0.02 0.00 0.00 175.30 173.87 3knl s PHE 47 N -3.12 -0.04 0.37 -0.53 0.40 -0.25 -4.90 117.98 109.90 3knl s PHE 47 Ca 0.60 0.37 0.01 0.00 -0.60 0.00 0.00 56.93 57.30 3knl s PHE 47 Cb -0.14 -0.32 -0.02 0.00 0.51 0.00 0.00 43.02 43.04 3knl s PHE 47 CO 0.54 -0.19 0.57 0.99 0.70 0.00 0.00 175.22 177.83 3knl s THR 48 N 1.89 4.77 -0.11 0.64 2.01 -1.26 -1.13 115.64 122.45 3knl s THR 48 Ca 0.00 -0.52 -0.33 0.00 0.31 0.00 0.00 61.69 61.15 3knl s THR 48 Cb -0.12 -3.74 0.13 0.00 0.01 0.00 0.00 72.50 68.78 3knl s THR 48 CO -0.04 -0.47 1.29 0.54 -0.69 0.00 0.00 174.62 175.25 3knl s VAL 49 N -2.36 0.00 0.07 3.82 0.11 -1.16 -4.95 120.40 115.92 3knl s VAL 49 Ca 0.42 -0.11 -0.20 0.00 -2.93 0.00 0.00 61.98 59.17 3knl s VAL 49 Cb -0.10 -1.59 -0.07 0.00 -1.53 0.00 0.00 36.38 33.10 3knl s VAL 49 CO 0.36 0.00 0.57 -0.63 -3.33 0.00 0.00 175.10 172.07 3knl s ILE 50 N -2.34 4.74 0.04 7.04 -1.09 -1.26 -1.57 121.20 126.77 3knl s ILE 50 Ca 0.13 1.23 -0.28 0.00 -2.23 0.00 0.00 60.65 59.49 3knl s ILE 50 Cb 0.03 -3.90 -0.17 0.00 -1.58 0.00 0.00 42.46 36.83 3knl s ILE 50 CO -0.04 0.55 1.44 0.03 -1.23 0.00 0.00 174.94 175.68 3knl h ARG 51 N 4.61 -0.61 -7.52 2.79 3.08 -1.84 -3.45 114.38 111.44 3knl h ARG 51 Ca -0.49 0.04 -0.44 0.00 0.07 0.00 0.00 59.98 59.16 3knl h ARG 51 Cb 1.21 0.14 0.16 0.00 0.08 0.00 0.00 29.97 31.56 3knl h ARG 51 CO 0.64 -0.34 0.27 0.20 -1.07 0.00 0.00 179.97 179.67 3knl s GLY 52 N -2.36 1.62 0.00 0.04 0.00 -1.26 -4.98 107.32 100.38 3knl s GLY 52 Ca -0.16 -0.76 0.14 0.00 0.00 0.00 0.00 44.72 43.95 3knl s GLY 52 CO 0.58 -0.06 0.74 -0.56 0.00 0.00 0.00 173.10 173.80 3knl h PRO 53 N -1.87 0.00 0.00 2.90 0.13 -2.04 -3.45 132.00 127.67 3knl h PRO 53 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 3knl h PRO 53 Cb 1.30 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.43 3knl h PRO 53 CO 0.49 0.43 0.00 0.34 -0.23 0.00 0.00 178.00 179.03 3knl n PHE 54 N -2.99 0.00 -3.63 1.56 7.35 -1.26 -5.08 117.46 113.40 3knl n PHE 54 Ca -0.14 0.00 -0.03 0.00 -0.76 0.00 0.00 57.45 56.52 3knl n PHE 54 Cb 0.97 0.00 -0.05 0.00 0.35 0.00 0.00 39.48 40.74 3knl n PHE 54 CO 0.00 0.00 0.00 -1.59 -0.76 0.00 0.00 176.76 174.41 3knl s LYS 55 N 0.29 0.59 -0.33 -4.13 -2.85 -1.26 -4.97 119.74 107.09 3knl s LYS 55 Ca 0.00 1.27 0.09 0.00 -1.00 0.00 0.00 55.97 56.33 3knl s LYS 55 Cb 0.00 0.52 0.33 0.00 -2.06 0.00 0.00 37.83 36.62 3knl s LYS 55 CO 0.00 -0.17 1.33 0.72 0.10 0.00 0.00 175.35 177.33 3knl n HIS 56 N 4.88 -1.89 0.00 1.78 8.25 -1.26 -5.04 115.22 121.95 3knl n HIS 56 Ca -0.15 -1.55 0.00 0.00 -0.26 0.00 0.00 57.72 55.76 3knl n HIS 56 Cb 0.54 1.46 0.00 0.00 1.12 0.00 0.00 29.99 33.10 3knl n HIS 56 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 3knl n LYS 57 N -0.92 0.00 0.00 -0.41 0.00 -1.26 -4.11 118.16 111.46 3knl n LYS 57 Ca -0.11 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.20 3knl n LYS 57 Cb 0.81 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.84 3knl n LYS 57 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 3knl n ASP 58 N -1.63 0.00 -2.19 3.14 8.00 -1.26 -4.53 116.55 118.08 3knl n ASP 58 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 3knl n ASP 58 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 3knl n ASP 58 CO 0.00 0.00 0.00 -0.24 -0.39 0.00 0.00 177.20 176.57 3knl n SER 59 N 0.00 0.00 0.00 -2.24 2.88 -1.26 -4.80 113.62 108.20 3knl n SER 59 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 3knl n SER 59 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 3knl n SER 59 CO 0.00 0.00 0.00 -2.11 -1.23 0.00 0.00 175.04 171.70 3knl n ARG 60 N -0.44 3.73 -3.64 -1.46 1.85 -1.26 -4.51 116.66 110.93 3knl n ARG 60 Ca 0.00 0.00 -0.09 0.00 -1.00 0.00 0.00 57.85 56.76 3knl n ARG 60 Cb 0.00 0.00 -0.07 0.00 -1.05 0.00 0.00 32.46 31.34 3knl n ARG 60 CO 0.00 0.00 0.00 -2.00 -0.01 0.00 0.00 177.63 175.62 3knl s GLU 61 N 2.78 0.71 0.07 2.89 2.12 -0.61 -4.71 118.70 121.95 3knl s GLU 61 Ca 0.00 1.14 0.04 0.00 0.36 0.00 0.00 54.97 56.51 3knl s GLU 61 Cb 0.00 0.19 -0.03 0.00 0.26 0.00 0.00 34.13 34.55 3knl s GLU 61 CO 0.00 -0.14 -0.11 -3.38 -0.54 0.00 0.00 175.26 171.09 3knl s HIS 62 N 1.33 1.00 -0.04 5.30 -3.43 -1.26 -3.00 115.29 115.18 3knl s HIS 62 Ca -0.08 -0.52 -0.08 0.00 -0.80 0.00 0.00 55.06 53.59 3knl s HIS 62 Cb -0.05 -0.57 0.01 0.00 -1.43 0.00 0.00 32.58 30.54 3knl s HIS 62 CO -0.15 -0.00 0.19 -0.59 -2.00 0.00 0.00 174.74 172.19 3knl s PHE 63 N -1.59 -0.12 0.95 0.38 -0.00 -0.28 -4.96 117.98 112.36 3knl s PHE 63 Ca -0.03 0.26 -0.14 0.00 -0.00 0.00 0.00 56.93 57.02 3knl s PHE 63 Cb -0.08 0.03 0.21 0.00 -0.00 0.00 0.00 43.02 43.18 3knl s PHE 63 CO 0.01 -0.20 1.29 -1.83 -0.00 0.00 0.00 175.22 174.49 3knl s GLU 64 N -0.60 0.57 -0.48 1.99 -1.05 -1.26 -1.09 118.70 116.79 3knl s GLU 64 Ca -0.07 -0.66 0.06 0.00 -0.15 0.00 0.00 54.97 54.16 3knl s GLU 64 Cb -0.04 -1.92 0.23 0.00 -0.44 0.00 0.00 34.13 31.96 3knl s GLU 64 CO 0.01 -2.40 0.81 -0.11 0.95 0.00 0.00 175.26 174.52 3knl n LEU 65 N -3.68 -2.49 -4.68 1.83 0.00 -1.15 -4.85 117.00 101.97 3knl n LEU 65 Ca 0.17 -3.48 -0.45 0.00 0.00 0.00 0.00 56.01 52.25 3knl n LEU 65 Cb 0.59 0.80 -0.04 0.00 0.00 0.00 0.00 43.42 44.77 3knl n LEU 65 CO 0.43 2.00 1.17 0.54 0.00 0.00 0.00 177.39 181.53 3knl n ARG 66 N 1.80 2.20 -3.92 1.96 1.74 -1.26 -3.78 116.66 115.41 3knl n ARG 66 Ca 0.12 0.79 -0.30 0.00 -0.77 0.00 0.00 57.85 57.69 3knl n ARG 66 Cb 0.60 -2.54 -0.13 0.00 -1.02 0.00 0.00 32.46 29.37 3knl n ARG 66 CO 0.00 0.00 0.00 -0.08 -1.52 0.00 0.00 177.63 176.03 3knl s THR 67 N 0.66 2.77 0.85 0.55 -1.32 -1.18 -4.64 115.64 113.33 3knl s THR 67 Ca 0.75 -3.51 -0.11 0.00 -1.21 0.00 0.00 61.69 57.61 3knl s THR 67 Cb -0.65 -2.89 0.11 0.00 -1.51 0.00 0.00 72.50 67.57 3knl s THR 67 CO 0.41 -0.85 1.15 -1.00 -2.21 0.00 0.00 174.62 172.12 3knl s HIS 68 N -0.54 1.85 0.01 9.09 3.76 -0.84 -3.85 115.29 124.78 3knl s HIS 68 Ca 0.19 1.72 0.02 0.00 -0.15 0.00 0.00 55.06 56.83 3knl s HIS 68 Cb -0.21 -3.33 -0.01 0.00 1.11 0.00 0.00 32.58 30.14 3knl s HIS 68 CO -0.04 -2.63 -0.06 -0.80 -0.85 0.00 0.00 174.74 170.36 3knl s ASN 69 N -2.63 0.70 -0.30 1.40 0.01 -1.26 -3.62 114.94 109.24 3knl s ASN 69 Ca 0.68 -0.26 -0.11 0.00 -0.71 0.00 0.00 52.86 52.46 3knl s ASN 69 Cb -0.23 -0.03 0.15 0.00 0.41 0.00 0.00 41.25 41.55 3knl s ASN 69 CO 0.55 -0.03 0.76 -0.60 -1.51 0.00 0.00 177.10 176.27 3knl s ARG 70 N -0.65 0.48 0.18 -0.60 3.52 -0.43 -3.26 118.95 118.18 3knl s ARG 70 Ca -0.02 1.14 0.05 0.00 -0.13 0.00 0.00 55.73 56.77 3knl s ARG 70 Cb -0.05 0.68 -0.04 0.00 -1.56 0.00 0.00 34.95 33.98 3knl s ARG 70 CO 0.00 -0.22 0.14 -1.17 -0.81 0.00 0.00 175.30 173.24 3knl s LEU 71 N 2.76 3.79 -0.20 -0.88 2.96 0.96 -0.45 118.68 127.63 3knl s LEU 71 Ca -0.01 -0.15 -0.14 0.00 -0.22 0.00 0.00 54.13 53.60 3knl s LEU 71 Cb -0.11 -2.39 0.06 0.00 0.50 0.00 0.00 46.19 44.25 3knl s LEU 71 CO -0.18 0.05 0.50 -0.69 -1.32 0.00 0.00 176.35 174.71 3knl s VAL 72 N -1.81 -0.01 0.14 1.68 1.01 -1.10 -1.79 120.40 118.52 3knl s VAL 72 Ca 0.31 0.04 0.10 0.00 0.00 0.00 0.00 61.98 62.43 3knl s VAL 72 Cb -0.10 -0.72 -0.04 0.00 0.00 0.00 0.00 36.38 35.52 3knl s VAL 72 CO 0.23 0.02 -0.23 -1.81 0.00 0.00 0.00 175.10 173.31 3knl s ASP 73 N 0.98 2.96 -0.04 3.32 1.01 -1.26 -2.13 116.67 121.52 3knl s ASP 73 Ca -0.06 -0.77 0.03 0.00 0.71 0.00 0.00 52.55 52.47 3knl s ASP 73 Cb -0.06 -0.19 0.00 0.00 1.01 0.00 0.00 42.92 43.69 3knl s ASP 73 CO -0.09 0.09 -0.14 0.27 0.21 0.00 0.00 175.17 175.52 3knl s ILE 74 N -1.38 1.15 -0.99 0.77 -4.36 -0.78 -0.66 121.20 114.95 3knl s ILE 74 Ca 0.13 -0.56 -0.02 0.00 -0.26 0.00 0.00 60.65 59.95 3knl s ILE 74 Cb -0.09 -1.01 0.30 0.00 1.25 0.00 0.00 42.46 42.91 3knl s ILE 74 CO 0.06 0.34 1.33 2.30 0.24 0.00 0.00 174.94 179.22 3knl n ILE 75 N 3.26 4.72 -2.66 8.37 -5.35 -0.54 0.28 119.36 127.45 3knl n ILE 75 Ca -0.19 -5.80 -0.00 0.00 -0.27 0.00 0.00 62.75 56.50 3knl n ILE 75 Cb 0.53 -2.07 0.02 0.00 -1.74 0.00 0.00 39.64 36.38 3knl n ILE 75 CO 0.00 0.00 0.00 0.21 -1.76 0.00 0.00 176.55 175.00 3knl s ASN 76 N -1.96 -0.05 0.00 7.28 2.47 -1.26 -4.03 114.94 117.39 3knl s ASN 76 Ca 0.33 -0.04 0.00 0.00 0.42 0.00 0.00 52.86 53.57 3knl s ASN 76 Cb 0.07 0.06 0.00 0.00 -1.45 0.00 0.00 41.25 39.93 3knl s ASN 76 CO 0.08 -0.00 0.72 -2.65 -3.72 0.00 0.00 177.10 171.53 3knl n PRO 77 N 3.13 0.66 -2.52 0.43 -0.02 -1.26 -4.80 135.00 130.62 3knl n PRO 77 Ca 0.07 0.00 -0.41 0.00 -2.02 0.00 0.00 63.50 61.13 3knl n PRO 77 Cb 0.66 -1.17 -0.04 0.00 -0.02 0.00 0.00 33.50 32.93 3knl n PRO 77 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 3knl s ASN 78 N 1.09 7.25 0.50 2.55 4.22 -1.26 -4.89 114.94 124.41 3knl s ASN 78 Ca 0.00 2.05 0.41 0.00 -2.14 0.00 0.00 52.86 53.18 3knl s ASN 78 Cb 0.00 -2.60 1.61 0.00 1.28 0.00 0.00 41.25 41.55 3knl s ASN 78 CO 0.00 -0.25 1.59 0.03 -2.04 0.00 0.00 177.10 176.43 3knl h ARG 79 N 5.44 0.01 0.00 3.55 2.47 -1.95 -1.91 114.38 121.99 3knl h ARG 79 Ca -0.44 -0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.28 3knl h ARG 79 Cb 1.21 -0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.53 3knl h ARG 79 CO 0.74 0.01 0.00 1.63 0.56 0.00 0.00 179.97 182.90 3knl n LYS 80 N -4.32 0.00 -0.16 0.04 4.76 -1.26 -0.65 118.16 116.57 3knl n LYS 80 Ca 0.42 0.51 -0.02 0.00 -2.87 0.00 0.00 58.31 56.35 3knl n LYS 80 Cb 1.77 -1.34 0.06 0.00 -1.84 0.00 0.00 35.03 33.68 3knl n LYS 80 CO 0.00 0.00 0.00 1.79 -1.37 0.00 0.00 177.40 177.82 3knl h THR 81 N 0.00 0.60 -1.04 -0.18 1.35 -1.13 0.65 112.91 113.15 3knl h THR 81 Ca 0.00 -0.04 0.32 0.00 -0.55 0.00 0.00 66.41 66.14 3knl h THR 81 Cb 0.00 0.47 -0.14 0.00 -1.73 0.00 0.00 68.15 66.75 3knl h THR 81 CO 0.00 0.02 0.62 0.40 -0.25 0.00 0.00 175.52 176.31 3knl h ILE 82 N 0.12 0.34 0.00 6.82 1.08 -1.29 -2.34 117.51 122.23 3knl h ILE 82 Ca 0.26 -0.12 0.00 0.00 -0.39 0.00 0.00 64.86 64.61 3knl h ILE 82 Cb 0.39 -0.03 0.00 0.00 -3.07 0.00 0.00 36.82 34.11 3knl h ILE 82 CO -0.43 0.06 0.00 -0.62 -0.69 0.00 0.00 178.15 176.47 3knl n GLU 83 N -4.94 0.00 -0.31 2.37 1.02 0.20 -2.16 120.64 116.82 3knl n GLU 83 Ca 0.31 0.38 0.23 0.00 -0.02 0.00 0.00 57.16 58.07 3knl n GLU 83 Cb 0.99 -1.20 0.44 0.00 -0.02 0.00 0.00 31.44 31.65 3knl n GLU 83 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 3knl n GLN 84 N -1.65 -0.06 -0.06 3.49 3.00 -0.99 -2.43 117.38 118.68 3knl n GLN 84 Ca 0.00 1.32 -0.04 0.00 -0.01 0.00 0.00 57.00 58.27 3knl n GLN 84 Cb 0.00 -2.26 -0.04 0.00 0.00 0.00 0.00 30.24 27.94 3knl n GLN 84 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.06 176.99 3knl h LEU 85 N 0.00 0.00 0.00 1.08 3.38 -1.56 -1.49 115.31 116.73 3knl h LEU 85 Ca 0.70 -0.29 0.00 0.00 0.09 0.00 0.00 57.88 58.38 3knl h LEU 85 Cb 1.71 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.46 3knl h LEU 85 CO -0.78 0.66 0.00 0.80 0.09 0.00 0.00 178.44 179.21 3knl n MET 86 N -4.72 0.00 0.02 1.13 1.56 -0.92 -3.43 117.12 110.76 3knl n MET 86 Ca -0.03 0.00 0.00 0.00 -0.27 0.00 0.00 57.70 57.40 3knl n MET 86 Cb 0.15 -1.24 0.00 0.00 2.15 0.00 0.00 33.22 34.28 3knl n MET 86 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 3knl n THR 87 N -0.54 0.00 -2.75 1.12 -2.24 -1.23 -5.05 114.28 103.59 3knl n THR 87 Ca 0.00 0.00 -0.43 0.00 -2.27 0.00 0.00 64.05 61.35 3knl n THR 87 Cb 0.00 -0.12 -0.02 0.00 -2.10 0.00 0.00 70.33 68.09 3knl n THR 87 CO 0.00 0.00 0.00 -0.22 -0.57 0.00 0.00 175.07 174.28 3knl s LEU 88 N -5.18 4.35 0.00 3.22 2.96 -0.56 -4.97 118.68 118.50 3knl s LEU 88 Ca 0.00 -2.09 0.00 0.00 -0.22 0.00 0.00 54.13 51.82 3knl s LEU 88 Cb 0.00 -2.49 0.00 0.00 0.50 0.00 0.00 46.19 44.20 3knl s LEU 88 CO 0.00 -1.17 0.00 0.47 -1.32 0.00 0.00 176.35 174.33 3knl n ASP 89 N 7.46 2.00 -2.68 3.68 8.00 -1.26 -4.45 116.55 129.30 3knl n ASP 89 Ca 0.33 -0.97 -0.03 0.00 0.71 0.00 0.00 54.79 54.84 3knl n ASP 89 Cb 0.48 0.00 0.13 0.00 -0.02 0.00 0.00 41.12 41.71 3knl n ASP 89 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 3knl n LEU 90 N 0.00 -1.45 -4.57 0.64 4.32 -1.26 -5.09 117.00 109.59 3knl n LEU 90 Ca 0.00 -3.24 -0.39 0.00 -0.02 0.00 0.00 56.01 52.36 3knl n LEU 90 Cb 0.00 0.09 -0.02 0.00 -1.62 0.00 0.00 43.42 41.87 3knl n LEU 90 CO 0.00 1.73 1.67 -2.16 -1.22 0.00 0.00 177.39 177.41 3knl s PRO 91 N 0.05 3.51 0.55 3.23 0.04 -1.26 -4.84 135.00 136.28 3knl s PRO 91 Ca 0.11 -1.40 0.32 0.00 0.04 0.00 0.00 61.00 60.07 3knl s PRO 91 Cb 0.44 -5.39 1.48 0.00 0.04 0.00 0.00 34.50 31.07 3knl s PRO 91 CO -0.12 -2.57 1.87 0.00 0.04 0.00 0.00 177.00 176.22 3knl h THR 92 N 6.27 0.50 0.00 1.26 1.03 -1.98 -3.35 112.91 116.64 3knl h THR 92 Ca 0.29 0.00 0.00 0.00 -0.01 0.00 0.00 66.41 66.69 3knl h THR 92 Cb 0.94 0.54 0.00 0.00 -1.07 0.00 0.00 68.15 68.56 3knl h THR 92 CO 1.39 0.00 0.00 0.61 -0.01 0.00 0.00 175.52 177.51 3knl n GLY 93 N -1.69 0.00 3.88 2.99 0.00 -1.26 -5.15 105.19 103.96 3knl n GLY 93 Ca 0.18 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.88 3knl n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3knl s VAL 94 N 0.00 4.99 0.40 1.61 1.01 -1.26 -4.61 120.40 122.55 3knl s VAL 94 Ca 0.00 0.30 -0.12 0.00 0.00 0.00 0.00 61.98 62.17 3knl s VAL 94 Cb 0.00 -3.64 -0.07 0.00 0.00 0.00 0.00 36.38 32.67 3knl s VAL 94 CO 0.00 -0.10 0.79 -0.70 0.00 0.00 0.00 175.10 175.08 3knl s GLU 95 N -2.94 3.83 0.01 2.72 2.56 -1.25 -4.93 118.70 118.70 3knl s GLU 95 Ca 0.45 0.55 0.01 0.00 0.00 0.00 0.00 54.97 55.98 3knl s GLU 95 Cb -0.11 -2.37 -0.01 0.00 2.00 0.00 0.00 34.13 33.64 3knl s GLU 95 CO 0.24 -0.03 -0.04 0.96 -0.56 0.00 0.00 175.26 175.82 3knl s ILE 96 N -2.34 0.30 -0.05 -3.70 -0.00 -1.25 -3.72 121.20 110.44 3knl s ILE 96 Ca 0.52 -0.50 -0.00 0.00 -0.00 0.00 0.00 60.65 60.67 3knl s ILE 96 Cb -0.10 -0.32 0.03 0.00 -0.00 0.00 0.00 42.46 42.06 3knl s ILE 96 CO 0.29 -0.14 -0.00 -1.61 -0.00 0.00 0.00 174.94 173.48 3knl s GLU 97 N -0.68 0.50 -0.84 0.37 0.41 -1.05 -4.88 118.70 112.52 3knl s GLU 97 Ca -0.04 0.07 0.01 0.00 -0.41 0.00 0.00 54.97 54.60 3knl s GLU 97 Cb -0.05 -0.74 0.24 0.00 -1.78 0.00 0.00 34.13 31.80 3knl s GLU 97 CO -0.00 -0.20 0.88 -0.89 -0.49 0.00 0.00 175.26 174.55 3knl n ILE 98 N 4.59 3.14 -2.38 -1.63 -0.00 -1.25 -3.29 119.36 118.55 3knl n ILE 98 Ca -0.17 -5.28 -0.06 0.00 -0.00 0.00 0.00 62.75 57.25 3knl n ILE 98 Cb 0.50 -2.23 0.03 0.00 -0.00 0.00 0.00 39.64 37.94 3knl n ILE 98 CO 0.00 0.00 0.00 0.29 -0.00 0.00 0.00 176.55 176.84 3knl n LYS 99 N 1.68 0.46 -3.55 0.38 4.76 0.15 -4.85 118.16 117.19 3knl n LYS 99 Ca 0.25 -0.71 -0.01 0.00 -2.87 0.00 0.00 58.31 54.96 3knl n LYS 99 Cb 0.37 -0.17 -0.05 0.00 -1.84 0.00 0.00 35.03 33.34 3knl n LYS 99 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 3knl s THR 100 N -0.58 -0.32 0.00 -0.18 -4.23 -1.25 -0.42 115.64 108.66 3knl s THR 100 Ca 0.17 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.68 3knl s THR 100 Cb -0.01 -1.00 0.00 0.00 1.34 0.00 0.00 72.50 72.83 3knl s THR 100 CO 0.11 0.00 0.00 0.52 -0.54 0.00 0.00 174.62 174.71