#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kef s TYR 2 N 0.00 1.80 -0.61 -0.32 2.02 -1.26 -2.26 117.35 116.72 1kef s TYR 2 Ca 0.00 -0.75 0.01 0.00 -0.37 0.00 0.00 57.07 55.95 1kef s TYR 2 Cb 0.00 -1.29 0.15 0.00 -0.40 0.00 0.00 41.96 40.42 1kef s TYR 2 CO 0.00 -0.38 0.39 -1.21 -1.57 0.00 0.00 175.55 172.79 1kef s GLU 3 N 0.77 2.36 -0.29 -0.62 2.02 -1.00 -4.84 118.70 117.10 1kef s GLU 3 Ca -0.12 -2.69 -0.29 0.00 0.02 0.00 0.00 54.97 51.89 1kef s GLU 3 Cb -0.16 -3.55 0.00 0.00 0.10 0.00 0.00 34.13 30.53 1kef s GLU 3 CO 0.02 -1.16 1.26 -1.83 0.02 0.00 0.00 175.26 173.57 1kef s GLU 4 N -0.37 3.98 -0.59 1.61 -1.05 -1.26 -2.06 118.70 118.95 1kef s GLU 4 Ca 0.18 1.26 -0.03 0.00 -0.15 0.00 0.00 54.97 56.23 1kef s GLU 4 Cb -0.21 -3.84 0.15 0.00 -0.44 0.00 0.00 34.13 29.80 1kef s GLU 4 CO -0.03 -1.04 0.41 0.42 0.95 0.00 0.00 175.26 175.97 1kef s ILE 5 N 4.15 3.71 -0.53 1.83 1.01 -0.79 -4.93 121.20 125.65 1kef s ILE 5 Ca 0.54 -2.78 -0.28 0.00 0.00 0.00 0.00 60.65 58.12 1kef s ILE 5 Cb -0.16 -3.43 0.02 0.00 0.01 0.00 0.00 42.46 38.89 1kef s ILE 5 CO 0.21 -0.85 1.29 -0.89 0.00 0.00 0.00 174.94 174.70 1kef s THR 6 N 0.16 3.96 0.50 2.92 2.01 -1.26 -2.57 115.64 121.35 1kef s THR 6 Ca 0.15 0.89 0.07 0.00 0.31 0.00 0.00 61.69 63.11 1kef s THR 6 Cb -0.20 -4.52 0.02 0.00 0.01 0.00 0.00 72.50 67.80 1kef s THR 6 CO -0.04 -1.12 0.41 -0.76 -0.69 0.00 0.00 174.62 172.42 1kef s LEU 7 N 5.31 2.95 0.57 4.42 1.43 -0.26 -4.91 118.68 128.17 1kef s LEU 7 Ca 0.50 -1.07 0.06 0.00 -1.03 0.00 0.00 54.13 52.59 1kef s LEU 7 Cb -0.09 -1.47 0.06 0.00 0.03 0.00 0.00 46.19 44.71 1kef s LEU 7 CO 0.28 -0.96 0.50 -1.83 0.23 0.00 0.00 176.35 174.57 1kef s GLU 8 N -4.24 2.24 0.12 1.70 -1.05 -1.26 -1.70 118.70 114.51 1kef s GLU 8 Ca 0.41 -1.99 -0.18 0.00 -0.15 0.00 0.00 54.97 53.06 1kef s GLU 8 Cb -0.02 -2.19 -0.04 0.00 -0.44 0.00 0.00 34.13 31.44 1kef s GLU 8 CO 0.24 -0.73 1.69 -0.09 0.95 0.00 0.00 175.26 177.33 1kef h ARG 9 N 0.58 0.45 0.00 -4.83 1.12 -1.69 -3.42 114.38 106.58 1kef h ARG 9 Ca -0.35 -0.07 0.00 0.00 -1.11 0.00 0.00 59.98 58.46 1kef h ARG 9 Cb 1.30 -0.08 0.00 0.00 -0.01 0.00 0.00 29.97 31.18 1kef h ARG 9 CO 0.53 0.43 0.00 0.41 -3.11 0.00 0.00 179.97 178.23 1kef n GLY 10 N -0.84 1.28 3.52 2.80 0.00 -1.24 -4.33 105.19 106.38 1kef n GLY 10 Ca -0.02 0.32 -0.09 0.00 0.00 0.00 0.00 46.02 46.23 1kef n GLY 10 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1kef s ASN 11 N -4.00 -0.42 0.53 1.61 2.47 0.14 -4.95 114.94 110.31 1kef s ASN 11 Ca 0.00 -0.08 0.00 0.00 0.42 0.00 0.00 52.86 53.20 1kef s ASN 11 Cb 0.00 0.50 0.00 0.00 -1.45 0.00 0.00 41.25 40.30 1kef s ASN 11 CO 0.00 -0.83 0.00 -0.24 -3.72 0.00 0.00 177.10 172.31 1kef n SER 12 N -0.33 0.00 0.00 -4.21 2.88 -1.26 -4.39 113.62 106.30 1kef n SER 12 Ca -0.12 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.42 1kef n SER 12 Cb 0.63 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.09 1kef n SER 12 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1kef n GLY 13 N 0.00 0.61 0.84 0.46 0.00 -1.26 -5.05 105.19 100.80 1kef n GLY 13 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1kef n GLY 13 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1kef n LEU 14 N 0.00 0.00 0.00 0.99 0.00 -1.26 -4.98 117.00 111.75 1kef n LEU 14 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56.01 56.01 1kef n LEU 14 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.42 1kef n LEU 14 CO 0.00 -0.39 0.00 0.61 0.00 0.00 0.00 177.39 177.61 1kef n GLY 15 N 3.44 1.10 3.85 -3.96 0.00 -1.26 -1.65 105.19 106.70 1kef n GLY 15 Ca 0.00 -0.04 -0.34 0.00 0.00 0.00 0.00 46.02 45.64 1kef n GLY 15 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1kef s PHE 16 N 0.00 3.53 -0.09 1.61 -0.12 -1.26 -2.03 117.98 119.62 1kef s PHE 16 Ca 0.00 1.01 -0.30 0.00 -0.05 0.00 0.00 56.93 57.59 1kef s PHE 16 Cb 0.00 -2.34 -0.02 0.00 -0.63 0.00 0.00 43.02 40.03 1kef s PHE 16 CO 0.00 0.36 1.09 -1.54 -0.05 0.00 0.00 175.22 175.07 1kef s SER 17 N -1.96 7.16 0.07 1.98 1.04 -0.41 -4.97 113.70 116.61 1kef s SER 17 Ca 0.42 1.64 0.01 0.00 0.48 0.00 0.00 55.95 58.50 1kef s SER 17 Cb -0.13 -2.56 -0.04 0.00 0.10 0.00 0.00 66.02 63.39 1kef s SER 17 CO 0.20 -0.51 0.16 0.27 0.98 0.00 0.00 173.24 174.34 1kef s ILE 18 N 2.15 5.09 -0.21 -1.02 -4.36 -1.26 -0.96 121.20 120.63 1kef s ILE 18 Ca 0.51 -0.52 -0.17 0.00 -0.26 0.00 0.00 60.65 60.22 1kef s ILE 18 Cb -0.21 -3.48 -0.04 0.00 1.25 0.00 0.00 42.46 39.99 1kef s ILE 18 CO 0.19 0.14 0.45 0.00 0.24 0.00 0.00 174.94 175.95 1kef s ALA 19 N -1.47 3.56 0.87 2.27 0.00 -0.47 -4.89 121.76 121.62 1kef s ALA 19 Ca 0.33 -0.52 -0.12 0.00 0.00 0.00 0.00 51.96 51.65 1kef s ALA 19 Cb -0.13 -2.72 0.11 0.00 0.00 0.00 0.00 23.12 20.38 1kef s ALA 19 CO 0.26 -0.42 1.13 0.20 0.00 0.00 0.00 175.76 176.93 1kef s GLY 20 N 1.17 1.59 0.27 0.00 0.00 -1.23 -3.13 107.32 106.00 1kef s GLY 20 Ca 0.21 -0.45 0.00 0.00 0.00 0.00 0.00 44.72 44.48 1kef s GLY 20 CO 0.09 0.06 0.00 0.61 0.00 0.00 0.00 173.10 173.86 1kef n GLY 21 N -2.32 -0.55 0.29 0.20 0.00 -1.22 -2.08 105.19 99.51 1kef n GLY 21 Ca 0.07 0.06 0.15 0.00 0.00 0.00 0.00 46.02 46.30 1kef n GLY 21 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1kef h THR 22 N 0.00 0.50 0.00 2.61 2.02 -1.77 -3.32 112.91 112.96 1kef h THR 22 Ca 0.00 -0.16 0.00 0.00 0.77 0.00 0.00 66.41 67.02 1kef h THR 22 Cb 0.00 1.11 0.00 0.00 -1.74 0.00 0.00 68.15 67.52 1kef h THR 22 CO 0.00 0.04 -0.50 -0.67 0.37 0.00 0.00 175.52 174.76 1kef n ASP 23 N -3.74 0.35 -4.01 4.18 -0.08 -1.26 -4.88 116.55 107.11 1kef n ASP 23 Ca -0.03 0.08 -0.33 0.00 -1.51 0.00 0.00 54.79 53.01 1kef n ASP 23 Cb 0.13 -0.08 -0.12 0.00 2.34 0.00 0.00 41.12 43.39 1kef n ASP 23 CO 0.00 0.00 0.00 0.21 0.12 0.00 0.00 177.20 177.53 1kef s ASN 24 N -5.32 4.82 -0.76 1.67 2.47 -1.26 -5.07 114.94 111.48 1kef s ASN 24 Ca 0.00 -3.11 -0.26 0.00 0.42 0.00 0.00 52.86 49.91 1kef s ASN 24 Cb 0.00 -1.74 -0.13 0.00 -1.45 0.00 0.00 41.25 37.93 1kef s ASN 24 CO 0.00 -0.26 2.40 -2.84 -3.72 0.00 0.00 177.10 172.69 1kef s PRO 25 N -0.43 1.65 0.11 0.43 0.02 -1.25 -3.46 135.00 132.08 1kef s PRO 25 Ca 0.19 0.57 -0.14 0.00 0.02 0.00 0.00 61.00 61.63 1kef s PRO 25 Cb -0.20 -4.77 -0.06 0.00 0.02 0.00 0.00 34.50 29.49 1kef s PRO 25 CO -0.04 -4.34 1.48 0.45 -0.33 0.00 0.00 177.00 174.22 1kef h HIS 26 N 13.34 0.84 -3.27 6.54 3.86 -1.76 -3.44 115.15 131.26 1kef h HIS 26 Ca -0.02 -0.22 -0.56 0.00 -1.16 0.00 0.00 60.37 58.41 1kef h HIS 26 Cb 1.03 -0.19 -0.04 0.00 1.06 0.00 0.00 27.41 29.27 1kef h HIS 26 CO 1.14 0.94 -0.16 0.42 0.86 0.00 0.00 177.93 181.13 1kef s ILE 27 N -4.58 4.98 -1.10 2.45 -1.09 -1.26 -5.04 121.20 115.57 1kef s ILE 27 Ca -0.12 0.54 -0.07 0.00 -2.23 0.00 0.00 60.65 58.77 1kef s ILE 27 Cb 0.09 -3.67 0.29 0.00 -1.58 0.00 0.00 42.46 37.60 1kef s ILE 27 CO 0.82 0.15 1.25 0.61 -1.23 0.00 0.00 174.94 176.54 1kef n GLY 28 N 0.51 4.58 2.18 6.18 0.00 -1.26 -4.63 105.19 112.76 1kef n GLY 28 Ca -0.04 -2.62 0.00 0.00 0.00 0.00 0.00 46.02 43.36 1kef n GLY 28 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1kef n ASP 29 N 2.14 -3.31 -4.01 1.61 2.03 -1.26 -5.19 116.55 108.56 1kef n ASP 29 Ca 0.25 0.73 -0.09 0.00 0.52 0.00 0.00 54.79 56.19 1kef n ASP 29 Cb 0.37 3.17 -0.08 0.00 -0.72 0.00 0.00 41.12 43.86 1kef n ASP 29 CO 0.00 0.00 0.00 -1.81 -1.92 0.00 0.00 177.20 173.47 1kef s ASP 30 N -1.93 0.16 0.00 1.67 1.11 -1.26 -5.08 116.67 111.34 1kef s ASP 30 Ca 0.00 -0.94 0.22 0.00 0.18 0.00 0.00 52.55 52.01 1kef s ASP 30 Cb 0.00 0.37 1.12 0.00 1.07 0.00 0.00 42.92 45.48 1kef s ASP 30 CO 0.00 -0.80 1.70 -0.81 1.18 0.00 0.00 175.17 176.43 1kef n PRO 31 N -0.13 0.36 -0.72 8.23 -0.04 -1.26 -4.75 135.00 136.67 1kef n PRO 31 Ca -0.08 0.07 -0.31 0.00 -0.04 0.00 0.00 63.50 63.14 1kef n PRO 31 Cb 0.63 -1.50 0.16 0.00 -0.04 0.00 0.00 33.50 32.75 1kef n PRO 31 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1kef s SER 32 N -2.50 2.97 -0.49 3.54 0.01 -0.97 -3.60 113.70 112.65 1kef s SER 32 Ca 0.22 2.16 -0.15 0.00 1.31 0.00 0.00 55.95 59.49 1kef s SER 32 Cb 0.15 -2.56 0.09 0.00 0.21 0.00 0.00 66.02 63.91 1kef s SER 32 CO 0.32 -3.07 0.42 -0.63 0.41 0.00 0.00 173.24 170.69 1kef s ILE 33 N -2.66 5.20 -0.29 1.44 -1.09 -1.26 -4.43 121.20 118.10 1kef s ILE 33 Ca 0.66 -1.21 -0.09 0.00 -2.23 0.00 0.00 60.65 57.79 1kef s ILE 33 Cb -0.22 -4.18 -0.01 0.00 -1.58 0.00 0.00 42.46 36.47 1kef s ILE 33 CO 0.58 -0.67 0.13 -0.36 -1.23 0.00 0.00 174.94 173.39 1kef s PHE 34 N 1.62 3.16 0.30 3.97 0.40 -1.18 -0.47 117.98 125.78 1kef s PHE 34 Ca 0.04 -0.53 -0.29 0.00 -0.60 0.00 0.00 56.93 55.54 1kef s PHE 34 Cb -0.26 -2.32 -0.10 0.00 0.51 0.00 0.00 43.02 40.85 1kef s PHE 34 CO 0.05 -0.43 1.36 0.42 0.70 0.00 0.00 175.22 177.33 1kef s ILE 35 N 1.61 2.68 0.00 0.64 1.01 -0.53 -1.36 121.20 125.25 1kef s ILE 35 Ca 0.05 0.64 0.00 0.00 0.00 0.00 0.00 60.65 61.34 1kef s ILE 35 Cb -0.17 -3.41 0.00 0.00 0.01 0.00 0.00 42.46 38.90 1kef s ILE 35 CO 0.06 0.13 0.00 0.41 0.00 0.00 0.00 174.94 175.54 1kef n THR 36 N 1.37 0.00 -4.20 2.92 -1.04 -0.14 -1.01 114.28 112.19 1kef n THR 36 Ca 0.03 0.33 -0.19 0.00 -2.04 0.00 0.00 64.05 62.18 1kef n THR 36 Cb 0.41 -1.31 -0.12 0.00 -1.82 0.00 0.00 70.33 67.49 1kef n THR 36 CO 0.00 0.00 0.00 -0.75 -0.64 0.00 0.00 175.07 173.68 1kef s LYS 37 N -0.79 0.91 -0.35 -2.82 2.36 -1.23 -4.07 119.74 113.74 1kef s LYS 37 Ca 0.00 -1.06 -0.09 0.00 -2.55 0.00 0.00 55.97 52.28 1kef s LYS 37 Cb 0.00 -0.90 0.03 0.00 -1.05 0.00 0.00 37.83 35.91 1kef s LYS 37 CO 0.00 0.19 0.15 -1.50 1.55 0.00 0.00 175.35 175.75 1kef s ILE 38 N -1.51 4.20 -0.07 5.43 2.07 -1.26 -1.29 121.20 128.77 1kef s ILE 38 Ca 0.02 -0.96 -0.18 0.00 -1.41 0.00 0.00 60.65 58.12 1kef s ILE 38 Cb -0.09 -3.34 -0.05 0.00 0.13 0.00 0.00 42.46 39.12 1kef s ILE 38 CO 0.03 -0.18 0.50 -0.63 -1.91 0.00 0.00 174.94 172.74 1kef s ILE 39 N 1.49 5.09 0.51 2.00 1.01 -0.86 -4.95 121.20 125.48 1kef s ILE 39 Ca 0.01 1.01 -0.20 0.00 0.00 0.00 0.00 60.65 61.46 1kef s ILE 39 Cb -0.19 -3.83 -0.09 0.00 0.01 0.00 0.00 42.46 38.35 1kef s ILE 39 CO 0.05 0.39 0.68 -0.81 0.00 0.00 0.00 174.94 175.25 1kef n PRO 40 N 3.11 0.74 0.00 2.79 -0.04 -1.26 -4.57 135.00 135.77 1kef n PRO 40 Ca -0.08 0.28 0.00 0.00 -0.04 0.00 0.00 63.50 63.66 1kef n PRO 40 Cb 0.52 -1.78 0.00 0.00 -0.04 0.00 0.00 33.50 32.20 1kef n PRO 40 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1kef n GLY 41 N 1.60 -0.99 3.63 0.55 0.00 -1.26 -4.95 105.19 103.76 1kef n GLY 41 Ca 0.11 -1.10 0.00 0.00 0.00 0.00 0.00 46.02 45.03 1kef n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1kef n GLY 42 N 0.00 1.87 0.00 -0.02 0.00 -1.26 -3.99 105.19 101.79 1kef n GLY 42 Ca 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.82 1kef n GLY 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1kef n ALA 43 N 0.00 0.00 -0.13 4.61 0.00 -0.66 -0.68 120.51 123.64 1kef n ALA 43 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.39 1kef n ALA 43 Cb 0.00 0.00 0.14 0.00 0.00 0.00 0.00 19.45 19.59 1kef n ALA 43 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1kef h ALA 44 N 0.00 1.07 0.00 0.00 0.00 -1.72 -2.63 119.26 115.98 1kef h ALA 44 Ca 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.65 1kef h ALA 44 Cb 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.58 1kef h ALA 44 CO 0.00 0.59 0.00 0.00 0.00 0.00 0.00 179.25 179.84 1kef n ALA 45 N -2.47 1.33 -0.04 0.00 0.00 -1.26 -1.57 120.51 116.50 1kef n ALA 45 Ca 0.03 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.33 1kef n ALA 45 Cb 0.30 -1.16 -0.11 0.00 0.00 0.00 0.00 19.45 18.48 1kef n ALA 45 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 1kef h GLN 46 N 0.00 0.07 -0.04 0.00 1.08 -1.81 -3.35 115.11 111.07 1kef h GLN 46 Ca 0.00 -0.07 -0.03 0.00 -1.45 0.00 0.00 58.65 57.10 1kef h GLN 46 Cb 0.13 0.02 0.00 0.00 -0.05 0.00 0.00 27.48 27.58 1kef h GLN 46 CO 0.00 0.82 -0.10 0.22 -0.95 0.00 0.00 178.83 178.82 1kef h ASP 47 N -0.64 0.15 -5.43 1.46 3.58 -1.65 -3.49 116.42 110.40 1kef h ASP 47 Ca -0.01 -0.60 -0.35 0.00 0.42 0.00 0.00 57.03 56.49 1kef h ASP 47 Cb 0.85 -0.04 0.14 0.00 1.72 0.00 0.00 39.33 41.99 1kef h ASP 47 CO 0.02 0.72 -0.65 0.61 -2.88 0.00 0.00 179.24 177.06 1kef n GLY 48 N 0.54 -0.39 0.00 -0.78 0.00 -0.61 -4.91 105.19 99.03 1kef n GLY 48 Ca -0.08 0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.08 1kef n GLY 48 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1kef n ARG 49 N -4.43 0.00 -1.61 1.61 0.63 -1.26 -5.09 116.66 106.51 1kef n ARG 49 Ca -0.07 0.00 -0.57 0.00 -0.92 0.00 0.00 57.85 56.29 1kef n ARG 49 Cb 0.58 -0.40 -0.07 0.00 0.45 0.00 0.00 32.46 33.02 1kef n ARG 49 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01 1kef n LEU 50 N -1.03 1.35 -4.78 6.15 0.00 -1.26 -4.97 117.00 112.46 1kef n LEU 50 Ca 0.00 1.13 -0.38 0.00 0.00 0.00 0.00 56.01 56.76 1kef n LEU 50 Cb 0.00 -1.08 -0.06 0.00 0.00 0.00 0.00 43.42 42.28 1kef n LEU 50 CO 0.00 -1.10 0.16 -0.13 0.00 0.00 0.00 177.39 176.32 1kef s ARG 51 N 1.34 4.16 0.88 1.96 0.52 -1.26 -5.03 118.95 121.51 1kef s ARG 51 Ca 0.92 0.48 -0.11 0.00 -0.52 0.00 0.00 55.73 56.50 1kef s ARG 51 Cb -1.12 -3.32 0.12 0.00 0.52 0.00 0.00 34.95 31.15 1kef s ARG 51 CO 0.58 0.43 1.15 0.14 0.02 0.00 0.00 175.30 177.62 1kef s VAL 52 N -0.28 2.20 -1.56 3.52 -7.23 -1.26 -3.85 120.40 111.93 1kef s VAL 52 Ca 0.25 0.07 -0.04 0.00 -1.81 0.00 0.00 61.98 60.46 1kef s VAL 52 Cb -0.16 -2.21 0.00 0.00 0.56 0.00 0.00 36.38 34.57 1kef s VAL 52 CO 0.13 -0.08 0.46 -3.20 -0.31 0.00 0.00 175.10 172.10 1kef n ASN 53 N -3.97 -5.96 -4.50 4.85 5.15 -0.18 -5.01 115.26 105.65 1kef n ASN 53 Ca 0.12 -0.22 -0.38 0.00 -0.60 0.00 0.00 54.58 53.50 1kef n ASN 53 Cb 0.52 -4.82 -0.12 0.00 -0.53 0.00 0.00 39.78 34.84 1kef n ASN 53 CO 0.00 0.00 0.00 -1.81 1.40 0.00 0.00 177.26 176.85 1kef s ASP 54 N -2.58 5.58 -0.66 1.20 1.11 -1.24 -4.79 116.67 115.29 1kef s ASP 54 Ca 0.23 -0.19 -0.27 0.00 0.18 0.00 0.00 52.55 52.50 1kef s ASP 54 Cb -0.10 -2.02 0.02 0.00 1.07 0.00 0.00 42.92 41.89 1kef s ASP 54 CO 0.28 -0.07 1.32 -0.55 1.18 0.00 0.00 175.17 177.33 1kef s SER 55 N 1.68 6.17 0.03 0.27 0.15 -1.26 -1.46 113.70 119.28 1kef s SER 55 Ca 0.06 -0.15 -0.30 0.00 0.70 0.00 0.00 55.95 56.26 1kef s SER 55 Cb -0.16 -2.55 -0.08 0.00 -1.71 0.00 0.00 66.02 61.52 1kef s SER 55 CO 0.07 -1.76 1.74 -0.63 1.20 0.00 0.00 173.24 173.86 1kef s ILE 56 N 5.80 3.14 -0.14 6.45 1.01 0.38 -3.85 121.20 133.99 1kef s ILE 56 Ca 0.42 0.40 0.03 0.00 0.00 0.00 0.00 60.65 61.50 1kef s ILE 56 Cb -0.09 -3.26 -0.04 0.00 0.01 0.00 0.00 42.46 39.09 1kef s ILE 56 CO 0.20 -0.02 0.13 0.18 0.00 0.00 0.00 174.94 175.43 1kef n LEU 57 N 6.47 0.13 -2.74 2.97 4.77 0.00 -4.03 117.00 124.58 1kef n LEU 57 Ca 0.17 -0.43 -0.06 0.00 -0.03 0.00 0.00 56.01 55.66 1kef n LEU 57 Cb 0.41 0.00 0.04 0.00 -2.33 0.00 0.00 43.42 41.54 1kef n LEU 57 CO 0.64 0.03 0.24 0.33 -1.33 0.00 0.00 177.39 177.30 1kef n PHE 58 N -1.16 -3.03 -2.09 -1.77 -0.00 -1.18 -3.06 117.46 105.18 1kef n PHE 58 Ca 0.00 -1.44 -0.43 0.00 -0.00 0.00 0.00 57.45 55.58 1kef n PHE 58 Cb 0.06 1.46 -0.03 0.00 -0.00 0.00 0.00 39.48 40.97 1kef n PHE 58 CO 0.00 0.00 0.00 0.14 -0.00 0.00 0.00 176.76 176.90 1kef s VAL 59 N 0.71 3.62 0.00 -2.13 -7.23 -1.25 -2.86 120.40 111.26 1kef s VAL 59 Ca 0.30 0.65 0.00 0.00 -1.81 0.00 0.00 61.98 61.13 1kef s VAL 59 Cb 0.15 -3.75 0.00 0.00 0.56 0.00 0.00 36.38 33.34 1kef s VAL 59 CO -0.16 -0.42 0.00 -3.20 -0.31 0.00 0.00 175.10 171.01 1kef n ASN 60 N 9.38 0.00 -3.51 4.85 5.15 -0.78 -2.98 115.26 127.37 1kef n ASN 60 Ca 0.20 0.00 -0.40 0.00 -0.60 0.00 0.00 54.58 53.78 1kef n ASN 60 Cb 0.46 0.00 0.01 0.00 -0.53 0.00 0.00 39.78 39.72 1kef n ASN 60 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87 1kef n GLU 61 N 7.78 4.87 -3.67 1.20 2.13 -1.26 -4.92 120.64 126.77 1kef n GLU 61 Ca 0.00 -3.95 -0.22 0.00 0.66 0.00 0.00 57.16 53.64 1kef n GLU 61 Cb 0.00 -2.54 -0.18 0.00 0.27 0.00 0.00 31.44 28.99 1kef n GLU 61 CO 0.00 0.00 0.00 0.08 -0.41 0.00 0.00 177.13 176.80 1kef s VAL 62 N -2.65 -0.00 -0.43 6.31 1.01 -1.16 -5.11 120.40 118.37 1kef s VAL 62 Ca 0.48 0.19 -0.28 0.00 0.00 0.00 0.00 61.98 62.37 1kef s VAL 62 Cb 0.20 -0.35 -0.02 0.00 0.00 0.00 0.00 36.38 36.20 1kef s VAL 62 CO -0.12 0.06 1.87 -1.81 0.00 0.00 0.00 175.10 175.10 1kef s ASP 63 N 2.12 5.57 -0.17 3.32 1.11 -1.26 -3.80 116.67 123.56 1kef s ASP 63 Ca 0.04 0.98 -0.00 0.00 0.18 0.00 0.00 52.55 53.75 1kef s ASP 63 Cb -0.13 -2.52 0.00 0.00 1.07 0.00 0.00 42.92 41.34 1kef s ASP 63 CO -0.05 -2.02 -0.15 -0.69 1.18 0.00 0.00 175.17 173.44 1kef s VAL 64 N 8.03 2.60 0.00 -1.27 1.01 -1.17 -4.82 120.40 124.78 1kef s VAL 64 Ca 0.77 -0.78 0.00 0.00 0.00 0.00 0.00 61.98 61.97 1kef s VAL 64 Cb -0.19 -2.11 0.00 0.00 0.00 0.00 0.00 36.38 34.08 1kef s VAL 64 CO 0.29 0.51 0.00 -2.11 0.00 0.00 0.00 175.10 173.79 1kef n ARG 65 N 4.28 0.00 -1.61 2.72 1.85 -1.26 -4.24 116.66 118.40 1kef n ARG 65 Ca -0.19 0.00 -0.16 0.00 -1.00 0.00 0.00 57.85 56.49 1kef n ARG 65 Cb 0.51 0.00 0.08 0.00 -1.05 0.00 0.00 32.46 32.00 1kef n ARG 65 CO 0.00 0.00 0.00 -1.91 -0.01 0.00 0.00 177.63 175.71 1kef n GLU 66 N -1.97 3.03 -4.58 2.89 2.13 -1.26 -2.30 120.64 118.58 1kef n GLU 66 Ca 0.00 -3.89 -0.23 0.00 0.66 0.00 0.00 57.16 53.70 1kef n GLU 66 Cb 0.00 -2.10 -0.14 0.00 0.27 0.00 0.00 31.44 29.46 1kef n GLU 66 CO 0.00 0.00 0.00 0.14 -0.41 0.00 0.00 177.13 176.86 1kef s VAL 67 N -4.23 1.28 1.08 6.31 -7.23 -1.26 -4.84 120.40 111.51 1kef s VAL 67 Ca 0.48 -0.89 -0.14 0.00 -1.81 0.00 0.00 61.98 59.62 1kef s VAL 67 Cb 0.40 -1.10 0.23 0.00 0.56 0.00 0.00 36.38 36.47 1kef s VAL 67 CO 0.01 0.20 1.08 0.28 -0.31 0.00 0.00 175.10 176.36 1kef s THR 68 N -0.63 1.91 0.39 5.32 -1.32 -1.26 -4.40 115.64 115.65 1kef s THR 68 Ca 0.05 0.00 0.19 0.00 -1.21 0.00 0.00 61.69 60.72 1kef s THR 68 Cb -0.07 -2.42 0.39 0.00 -1.51 0.00 0.00 72.50 68.90 1kef s THR 68 CO 0.01 0.00 1.73 1.12 -2.21 0.00 0.00 174.62 175.27 1kef h HIS 69 N -2.20 0.69 -0.89 9.09 2.07 -1.88 -2.29 115.15 119.73 1kef h HIS 69 Ca -0.54 0.03 0.12 0.00 -2.85 0.00 0.00 60.37 57.12 1kef h HIS 69 Cb 1.33 -0.19 -0.08 0.00 2.57 0.00 0.00 27.41 31.03 1kef h HIS 69 CO -0.22 0.00 0.52 1.03 -3.07 0.00 0.00 177.93 176.19 1kef h SER 70 N 0.36 0.73 0.28 3.10 0.87 -1.98 0.48 113.55 117.38 1kef h SER 70 Ca 0.65 0.06 -0.05 0.00 -1.23 0.00 0.00 61.79 61.21 1kef h SER 70 Cb 1.66 -0.08 -0.01 0.00 -0.44 0.00 0.00 62.40 63.54 1kef h SER 70 CO -0.36 0.37 -0.25 0.00 -0.53 0.00 0.00 176.83 176.07 1kef h ALA 71 N 1.51 1.54 0.01 6.23 0.00 -1.75 -1.35 119.26 125.45 1kef h ALA 71 Ca 0.45 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 1kef h ALA 71 Cb 0.50 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1kef h ALA 71 CO -0.29 0.32 -0.00 0.00 0.00 0.00 0.00 179.25 179.27 1kef h ALA 72 N 1.75 -0.01 -0.76 0.00 0.00 -1.08 -2.38 119.26 116.77 1kef h ALA 72 Ca -0.00 -0.31 0.12 0.00 0.00 0.00 0.00 54.91 54.72 1kef h ALA 72 Cb 0.46 0.01 -0.08 0.00 0.00 0.00 0.00 17.79 18.17 1kef h ALA 72 CO 0.03 -0.19 0.36 0.28 0.00 0.00 0.00 179.25 179.73 1kef h VAL 73 N -0.64 0.76 -0.31 0.00 2.07 -0.10 0.67 116.25 118.70 1kef h VAL 73 Ca -0.00 -0.19 -0.08 0.00 0.82 0.00 0.00 66.70 67.25 1kef h VAL 73 Cb 0.62 0.15 -0.01 0.00 -1.52 0.00 0.00 31.29 30.53 1kef h VAL 73 CO 0.00 0.10 -0.13 1.05 0.02 0.00 0.00 177.57 178.62 1kef h GLU 74 N 0.56 0.63 -0.43 1.57 4.11 -1.40 -2.37 114.58 117.25 1kef h GLU 74 Ca 0.40 -0.27 -0.04 0.00 0.07 0.00 0.00 59.36 59.52 1kef h GLU 74 Cb 0.52 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.73 1kef h GLU 74 CO -0.34 0.84 0.10 0.00 0.07 0.00 0.00 179.01 179.69 1kef h ALA 75 N 0.77 1.38 -0.13 1.06 0.00 -0.85 0.16 119.26 121.64 1kef h ALA 75 Ca 0.07 -0.17 -0.22 0.00 0.00 0.00 0.00 54.91 54.60 1kef h ALA 75 Cb 0.64 -0.18 0.01 0.00 0.00 0.00 0.00 17.79 18.26 1kef h ALA 75 CO 0.04 0.45 -0.77 1.37 0.00 0.00 0.00 179.25 180.34 1kef h LEU 76 N 0.63 0.83 -0.06 0.00 8.10 -1.01 -2.68 115.31 121.12 1kef h LEU 76 Ca 0.14 -0.55 -0.02 0.00 0.11 0.00 0.00 57.88 57.56 1kef h LEU 76 Cb 0.24 -0.25 -0.00 0.00 -0.44 0.00 0.00 40.66 40.21 1kef h LEU 76 CO -0.00 1.34 -0.04 0.11 -4.11 0.00 0.00 178.44 175.73 1kef h LYS 77 N 0.48 0.13 -0.88 0.17 1.57 -1.28 -3.03 116.57 113.72 1kef h LYS 77 Ca -0.05 -0.06 0.06 0.00 -1.87 0.00 0.00 60.65 58.73 1kef h LYS 77 Cb 1.39 -0.00 -0.06 0.00 0.08 0.00 0.00 32.23 33.64 1kef h LYS 77 CO 0.15 0.55 0.58 0.93 -0.57 0.00 0.00 179.45 181.09 1kef h GLU 78 N -0.29 0.98 -0.67 3.15 5.08 -0.85 -2.30 114.58 119.69 1kef h GLU 78 Ca 0.01 -0.06 0.13 0.00 -1.00 0.00 0.00 59.36 58.44 1kef h GLU 78 Cb 0.52 -0.22 -0.13 0.00 0.50 0.00 0.00 28.75 29.42 1kef h GLU 78 CO 0.01 0.65 -0.20 0.00 -1.00 0.00 0.00 179.01 178.47 1kef h ALA 79 N 1.51 0.36 -0.18 3.43 0.00 -1.54 -3.48 119.26 119.36 1kef h ALA 79 Ca 0.37 0.25 0.00 0.00 0.00 0.00 0.00 54.91 55.53 1kef h ALA 79 Cb 0.17 0.57 0.00 0.00 0.00 0.00 0.00 17.79 18.53 1kef h ALA 79 CO -0.13 -0.47 0.00 0.41 0.00 0.00 0.00 179.25 179.06 1kef n GLY 80 N -1.46 2.45 0.17 0.00 0.00 -0.87 -3.52 105.19 101.97 1kef n GLY 80 Ca 0.08 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.72 1kef n GLY 80 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1kef n SER 81 N 8.76 0.28 -3.20 1.61 7.64 -1.26 -3.25 113.62 124.19 1kef n SER 81 Ca 0.00 -1.68 -0.20 0.00 1.01 0.00 0.00 58.87 58.00 1kef n SER 81 Cb 0.00 -0.14 -0.07 0.00 -1.01 0.00 0.00 64.21 62.99 1kef n SER 81 CO 0.00 0.00 0.00 2.30 -3.01 0.00 0.00 175.04 174.33 1kef n ILE 82 N -0.31 -0.86 -3.52 0.44 -5.35 -1.23 -4.08 119.36 104.47 1kef n ILE 82 Ca 0.00 -2.74 -0.42 0.00 -0.27 0.00 0.00 62.75 59.32 1kef n ILE 82 Cb 0.07 -0.88 -0.08 0.00 -1.74 0.00 0.00 39.64 37.01 1kef n ILE 82 CO 0.00 0.00 0.00 -0.69 -1.76 0.00 0.00 176.55 174.10 1kef s VAL 83 N 0.26 4.40 -0.34 7.28 1.01 -0.69 -4.71 120.40 127.61 1kef s VAL 83 Ca 0.32 -1.86 -0.03 0.00 0.00 0.00 0.00 61.98 60.41 1kef s VAL 83 Cb 0.04 -3.88 0.07 0.00 0.00 0.00 0.00 36.38 32.61 1kef s VAL 83 CO -0.16 -0.81 0.08 0.00 0.00 0.00 0.00 175.10 174.21 1kef s ARG 84 N 1.23 2.31 -0.30 2.72 1.70 -1.26 -1.11 118.95 124.24 1kef s ARG 84 Ca 0.07 -1.44 -0.15 0.00 -0.47 0.00 0.00 55.73 53.74 1kef s ARG 84 Cb -0.25 -3.35 -0.03 0.00 -0.57 0.00 0.00 34.95 30.75 1kef s ARG 84 CO -0.01 -0.77 0.36 -0.48 -1.08 0.00 0.00 175.30 173.32 1kef s LEU 85 N 1.23 4.19 -1.10 -1.89 2.34 -1.06 -1.87 118.68 120.52 1kef s LEU 85 Ca -0.00 0.07 -0.18 0.00 0.06 0.00 0.00 54.13 54.08 1kef s LEU 85 Cb -0.21 -2.38 0.12 0.00 -0.56 0.00 0.00 46.19 43.16 1kef s LEU 85 CO -0.02 -0.24 1.39 -0.31 -1.06 0.00 0.00 176.35 176.11 1kef s TYR 86 N 2.05 3.06 -0.72 3.48 1.51 -1.13 -1.88 117.35 123.71 1kef s TYR 86 Ca 0.13 -1.56 -0.19 0.00 -1.01 0.00 0.00 57.07 54.45 1kef s TYR 86 Cb -0.16 -4.45 0.12 0.00 -0.11 0.00 0.00 41.96 37.35 1kef s TYR 86 CO 0.11 -1.60 0.87 0.14 -1.11 0.00 0.00 175.55 173.96 1kef s VAL 87 N 3.05 4.81 -0.10 0.71 -7.23 -0.87 -0.81 120.40 119.95 1kef s VAL 87 Ca 0.42 -1.22 -0.29 0.00 -1.81 0.00 0.00 61.98 59.08 1kef s VAL 87 Cb -0.02 -4.60 -0.07 0.00 0.56 0.00 0.00 36.38 32.26 1kef s VAL 87 CO -0.04 -1.28 2.04 -0.04 -0.31 0.00 0.00 175.10 175.47 1kef s MET 88 N 2.62 3.68 0.10 4.82 -1.94 -1.25 -2.37 119.30 124.96 1kef s MET 88 Ca 0.20 2.26 -0.31 0.00 -1.71 0.00 0.00 55.69 56.13 1kef s MET 88 Cb -0.16 -4.24 -0.10 0.00 2.01 0.00 0.00 34.83 32.34 1kef s MET 88 CO 0.01 -1.48 1.88 -2.13 -0.01 0.00 0.00 175.02 173.29 1kef n ARG 89 N 8.07 2.82 -1.62 2.03 0.63 -0.96 -4.81 116.66 122.82 1kef n ARG 89 Ca 0.24 1.03 -0.59 0.00 -0.92 0.00 0.00 57.85 57.61 1kef n ARG 89 Cb 0.43 -2.94 -0.08 0.00 0.45 0.00 0.00 32.46 30.32 1kef n ARG 89 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 1kef n ARG 90 N 6.17 0.53 0.12 -0.14 1.74 -1.26 -4.37 116.66 119.44 1kef n ARG 90 Ca 0.19 0.19 0.00 0.00 -0.77 0.00 0.00 57.85 57.46 1kef n ARG 90 Cb 0.38 -1.76 0.00 0.00 -1.02 0.00 0.00 32.46 30.06 1kef n ARG 90 CO 0.00 0.00 0.00 0.36 -1.52 0.00 0.00 177.63 176.47 1kef n LYS 91 N 3.05 0.00 -1.68 5.56 2.85 -1.26 -4.98 118.16 121.70 1kef n LYS 91 Ca 0.23 0.00 -0.47 0.00 -1.05 0.00 0.00 58.31 57.02 1kef n LYS 91 Cb 0.09 0.00 -0.04 0.00 -0.65 0.00 0.00 35.03 34.43 1kef n LYS 91 CO 0.00 0.00 0.00 -0.35 -0.05 0.00 0.00 177.40 177.00 1kef n PRO 92 N -3.10 2.23 0.00 -1.58 -0.04 -1.26 -5.23 135.00 126.02 1kef n PRO 92 Ca 0.00 0.81 0.00 0.00 -0.04 0.00 0.00 63.50 64.27 1kef n PRO 92 Cb 0.00 -2.64 0.00 0.00 -0.04 0.00 0.00 33.50 30.82 1kef n PRO 92 CO 0.00 0.00 0.00 -2.30 -0.04 0.00 0.00 175.50 173.16