#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kdi s LYS 2 N 0.00 0.78 -0.03 0.00 3.01 -1.26 -1.43 119.74 120.82 1kdi s LYS 2 Ca 0.00 -0.23 0.02 0.00 -1.01 0.00 0.00 55.97 54.75 1kdi s LYS 2 Cb 0.00 -0.76 0.01 0.00 -1.01 0.00 0.00 37.83 36.07 1kdi s LYS 2 CO 0.00 0.08 -0.08 0.08 0.51 0.00 0.00 175.35 175.94 1kdi s VAL 3 N 0.25 0.72 -0.08 3.17 1.01 -0.23 -4.67 120.40 120.57 1kdi s VAL 3 Ca -0.03 -0.32 -0.15 0.00 0.00 0.00 0.00 61.98 61.48 1kdi s VAL 3 Cb -0.08 -0.65 -0.05 0.00 0.00 0.00 0.00 36.38 35.60 1kdi s VAL 3 CO 0.00 0.23 0.38 -1.61 0.00 0.00 0.00 175.10 174.11 1kdi s GLU 4 N 0.26 4.09 -0.30 2.72 2.02 -0.28 -1.02 118.70 126.18 1kdi s GLU 4 Ca -0.04 0.32 -0.05 0.00 0.02 0.00 0.00 54.97 55.21 1kdi s GLU 4 Cb -0.09 -3.33 0.02 0.00 0.10 0.00 0.00 34.13 30.84 1kdi s GLU 4 CO 0.00 0.45 0.05 0.08 0.02 0.00 0.00 175.26 175.86 1kdi s VAL 5 N -0.25 3.62 0.02 2.63 1.01 0.12 -0.96 120.40 126.59 1kdi s VAL 5 Ca 0.22 -0.93 0.00 0.00 0.00 0.00 0.00 61.98 61.27 1kdi s VAL 5 Cb -0.15 -2.93 0.00 0.00 0.00 0.00 0.00 36.38 33.30 1kdi s VAL 5 CO 0.10 0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.83 1kdi n GLY 6 N 4.79 -1.95 3.51 4.51 0.00 0.49 -1.13 105.19 115.41 1kdi n GLY 6 Ca -0.14 -1.37 -0.14 0.00 0.00 0.00 0.00 46.02 44.37 1kdi n GLY 6 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1kdi s ASP 7 N -3.75 0.86 0.03 1.61 1.47 -1.17 -4.41 116.67 111.32 1kdi s ASP 7 Ca 0.00 -1.46 0.21 0.00 1.18 0.00 0.00 52.55 52.48 1kdi s ASP 7 Cb 0.00 0.67 0.88 0.00 -0.34 0.00 0.00 42.92 44.14 1kdi s ASP 7 CO 0.00 -1.31 1.67 -0.62 0.68 0.00 0.00 175.17 175.59 1kdi n GLU 8 N -0.56 0.02 -0.10 2.11 1.02 -1.26 -2.60 120.64 119.26 1kdi n GLU 8 Ca 0.00 0.16 0.11 0.00 -0.02 0.00 0.00 57.16 57.42 1kdi n GLU 8 Cb 0.61 -1.54 0.31 0.00 -0.02 0.00 0.00 31.44 30.81 1kdi n GLU 8 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1kdi n VAL 9 N -1.58 0.28 -1.77 2.62 0.31 -1.26 -4.87 118.33 112.06 1kdi n VAL 9 Ca 0.05 -0.47 -0.07 0.00 -0.01 0.00 0.00 64.34 63.84 1kdi n VAL 9 Cb 0.25 0.64 -0.01 0.00 -0.91 0.00 0.00 33.84 33.80 1kdi n VAL 9 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1kdi n GLY 10 N 1.26 0.40 3.80 2.92 0.00 -1.07 -5.02 105.19 107.48 1kdi n GLY 10 Ca 0.17 -0.66 -0.36 0.00 0.00 0.00 0.00 46.02 45.17 1kdi n GLY 10 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1kdi s ASN 11 N -2.78 7.19 -1.14 1.61 0.01 -1.26 -4.99 114.94 113.57 1kdi s ASN 11 Ca 0.00 1.71 -0.09 0.00 -0.71 0.00 0.00 52.86 53.77 1kdi s ASN 11 Cb 0.00 -2.54 0.26 0.00 0.41 0.00 0.00 41.25 39.38 1kdi s ASN 11 CO 0.00 -0.12 1.25 0.49 -1.51 0.00 0.00 177.10 177.21 1kdi n PHE 12 N 0.30 4.79 -3.89 2.20 3.72 -1.26 -4.15 117.46 119.17 1kdi n PHE 12 Ca 0.02 -3.61 -0.10 0.00 -0.05 0.00 0.00 57.45 53.71 1kdi n PHE 12 Cb 0.51 -1.75 -0.10 0.00 -0.94 0.00 0.00 39.48 37.20 1kdi n PHE 12 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 1kdi s LYS 13 N -0.88 0.54 -0.06 -1.08 1.02 -1.26 -4.28 119.74 113.75 1kdi s LYS 13 Ca 0.34 -0.55 -0.11 0.00 0.02 0.00 0.00 55.97 55.66 1kdi s LYS 13 Cb -0.06 0.22 -0.05 0.00 -0.52 0.00 0.00 37.83 37.42 1kdi s LYS 13 CO -0.04 -0.13 0.29 -0.06 -0.92 0.00 0.00 175.35 174.48 1kdi s PHE 14 N -1.94 3.67 -0.31 3.18 0.08 -1.26 -0.38 117.98 121.03 1kdi s PHE 14 Ca -0.10 0.78 0.01 0.00 0.12 0.00 0.00 56.93 57.73 1kdi s PHE 14 Cb -0.05 -2.14 0.09 0.00 -0.57 0.00 0.00 43.02 40.36 1kdi s PHE 14 CO -0.01 0.68 0.06 0.71 -0.10 0.00 0.00 175.22 176.56 1kdi s TYR 15 N -1.02 2.40 0.69 0.36 2.02 -0.13 -3.09 117.35 118.56 1kdi s TYR 15 Ca 0.20 -2.09 -0.11 0.00 -0.37 0.00 0.00 57.07 54.70 1kdi s TYR 15 Cb -0.15 -2.04 0.01 0.00 -0.40 0.00 0.00 41.96 39.38 1kdi s TYR 15 CO 0.09 -0.88 1.07 -1.25 -1.57 0.00 0.00 175.55 173.01 1kdi s PRO 16 N 1.38 2.91 -0.09 -1.71 0.04 -1.26 -1.13 135.00 135.13 1kdi s PRO 16 Ca 0.08 0.42 0.14 0.00 0.04 0.00 0.00 61.00 61.68 1kdi s PRO 16 Cb -0.18 -2.06 0.57 0.00 0.04 0.00 0.00 34.50 32.88 1kdi s PRO 16 CO -0.17 -0.97 1.45 -0.40 0.04 0.00 0.00 177.00 176.95 1kdi n ASP 17 N -2.94 3.87 -3.66 6.66 5.68 -1.18 -4.78 116.55 120.21 1kdi n ASP 17 Ca 0.07 -2.36 -0.08 0.00 -0.50 0.00 0.00 54.79 51.92 1kdi n ASP 17 Cb 0.57 -0.51 -0.09 0.00 -1.14 0.00 0.00 41.12 39.95 1kdi n ASP 17 CO 0.00 0.00 0.00 -0.55 -1.33 0.00 0.00 177.20 175.32 1kdi s SER 18 N -0.80 -0.36 0.02 -1.12 0.15 -1.26 -0.77 113.70 109.56 1kdi s SER 18 Ca 0.40 1.06 0.02 0.00 0.70 0.00 0.00 55.95 58.13 1kdi s SER 18 Cb 0.26 1.44 -0.01 0.00 -1.71 0.00 0.00 66.02 66.00 1kdi s SER 18 CO 0.19 -0.23 -0.06 0.27 1.20 0.00 0.00 173.24 174.61 1kdi s ILE 19 N 2.62 0.47 -0.10 6.45 -0.00 -0.74 -4.97 121.20 124.92 1kdi s ILE 19 Ca -0.02 -0.64 0.03 0.00 -0.00 0.00 0.00 60.65 60.01 1kdi s ILE 19 Cb -0.12 -0.47 0.01 0.00 -0.00 0.00 0.00 42.46 41.87 1kdi s ILE 19 CO -0.13 -0.13 -0.19 -0.89 -0.00 0.00 0.00 174.94 173.60 1kdi s THR 20 N -0.74 1.72 0.22 8.37 2.01 -1.26 -0.63 115.64 125.33 1kdi s THR 20 Ca -0.04 -0.80 0.03 0.00 0.31 0.00 0.00 61.69 61.18 1kdi s THR 20 Cb -0.06 -1.52 -0.05 0.00 0.01 0.00 0.00 72.50 70.88 1kdi s THR 20 CO 0.00 0.48 0.02 0.68 -0.69 0.00 0.00 174.62 175.12 1kdi s VAL 21 N 0.63 0.83 0.38 3.82 -7.23 0.39 -4.95 120.40 114.26 1kdi s VAL 21 Ca -0.14 -2.01 -0.10 0.00 -1.81 0.00 0.00 61.98 57.92 1kdi s VAL 21 Cb -0.16 -2.37 -0.06 0.00 0.56 0.00 0.00 36.38 34.34 1kdi s VAL 21 CO 0.04 -0.28 0.74 -0.44 -0.31 0.00 0.00 175.10 174.85 1kdi s SER 22 N -3.28 6.54 -0.07 4.85 0.01 -1.26 -0.93 113.70 119.56 1kdi s SER 22 Ca 0.30 1.09 -0.38 0.00 1.31 0.00 0.00 55.95 58.27 1kdi s SER 22 Cb 0.06 -2.30 -0.16 0.00 0.21 0.00 0.00 66.02 63.83 1kdi s SER 22 CO 0.09 -0.35 1.56 0.00 0.41 0.00 0.00 173.24 174.95 1kdi n ALA 23 N -1.15 -0.33 -0.71 1.44 0.00 -1.26 -1.00 120.51 117.49 1kdi n ALA 23 Ca 0.02 0.44 0.00 0.00 0.00 0.00 0.00 53.44 53.90 1kdi n ALA 23 Cb 0.54 -2.19 0.00 0.00 0.00 0.00 0.00 19.45 17.80 1kdi n ALA 23 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1kdi n GLY 24 N 3.41 1.31 3.66 0.00 0.00 -0.53 -4.92 105.19 108.12 1kdi n GLY 24 Ca 0.22 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.81 1kdi n GLY 24 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1kdi s GLU 25 N -0.09 4.17 0.39 1.61 2.12 -0.17 -4.88 118.70 121.85 1kdi s GLU 25 Ca 0.00 1.70 -0.27 0.00 0.36 0.00 0.00 54.97 56.76 1kdi s GLU 25 Cb 0.00 -3.83 -0.11 0.00 0.26 0.00 0.00 34.13 30.46 1kdi s GLU 25 CO 0.00 -0.81 1.44 0.00 -0.54 0.00 0.00 175.26 175.36 1kdi n ALA 26 N 6.91 2.13 -3.86 6.30 0.00 -1.26 -4.64 120.51 126.08 1kdi n ALA 26 Ca 0.15 0.32 -0.33 0.00 0.00 0.00 0.00 53.44 53.57 1kdi n ALA 26 Cb 0.45 -2.39 -0.16 0.00 0.00 0.00 0.00 19.45 17.35 1kdi n ALA 26 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1kdi s VAL 27 N -1.14 2.34 -0.30 0.00 0.11 -0.17 -0.01 120.40 121.24 1kdi s VAL 27 Ca 0.56 -0.86 -0.14 0.00 -2.93 0.00 0.00 61.98 58.61 1kdi s VAL 27 Cb -0.48 -1.99 -0.03 0.00 -1.53 0.00 0.00 36.38 32.35 1kdi s VAL 27 CO 0.62 0.52 0.34 -0.70 -3.33 0.00 0.00 175.10 172.55 1kdi s GLU 28 N 1.18 3.85 -0.13 1.54 2.12 -0.51 -1.52 118.70 125.22 1kdi s GLU 28 Ca 0.02 -0.18 -0.16 0.00 0.36 0.00 0.00 54.97 55.00 1kdi s GLU 28 Cb -0.14 -3.71 -0.04 0.00 0.26 0.00 0.00 34.13 30.50 1kdi s GLU 28 CO -0.08 -0.35 0.41 -0.06 -0.54 0.00 0.00 175.26 174.64 1kdi s PHE 29 N 2.00 3.51 -0.05 5.30 0.08 0.63 -1.07 117.98 128.37 1kdi s PHE 29 Ca 0.13 0.79 0.04 0.00 0.12 0.00 0.00 56.93 58.00 1kdi s PHE 29 Cb -0.16 -2.47 0.00 0.00 -0.57 0.00 0.00 43.02 39.83 1kdi s PHE 29 CO 0.11 0.22 -0.15 0.99 -0.10 0.00 0.00 175.22 176.28 1kdi s THR 30 N 0.48 1.31 0.13 0.64 2.01 -0.19 -1.46 115.64 118.57 1kdi s THR 30 Ca 0.23 -0.63 -0.30 0.00 0.31 0.00 0.00 61.69 61.30 1kdi s THR 30 Cb -0.14 -1.15 -0.07 0.00 0.01 0.00 0.00 72.50 71.15 1kdi s THR 30 CO 0.08 0.39 1.13 -0.22 -0.69 0.00 0.00 174.62 175.31 1kdi s LEU 31 N 0.24 4.44 -0.08 4.42 2.96 0.46 0.11 118.68 131.23 1kdi s LEU 31 Ca -0.07 2.06 0.05 0.00 -0.22 0.00 0.00 54.13 55.94 1kdi s LEU 31 Cb -0.13 -3.59 -0.00 0.00 0.50 0.00 0.00 46.19 42.96 1kdi s LEU 31 CO 0.03 -0.31 -0.24 -0.69 -1.32 0.00 0.00 176.35 173.82 1kdi s VAL 32 N 0.24 2.00 0.00 1.68 1.01 -0.28 -4.85 120.40 120.19 1kdi s VAL 32 Ca 0.53 -1.01 0.00 0.00 0.00 0.00 0.00 61.98 61.50 1kdi s VAL 32 Cb -0.29 -1.71 0.00 0.00 0.00 0.00 0.00 36.38 34.37 1kdi s VAL 32 CO 0.33 0.55 0.00 0.61 0.00 0.00 0.00 175.10 176.59 1kdi n GLY 33 N 3.28 -3.55 0.01 4.51 0.00 -1.26 -3.01 105.19 105.17 1kdi n GLY 33 Ca -0.18 -2.12 0.11 0.00 0.00 0.00 0.00 46.02 43.82 1kdi n GLY 33 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1kdi n GLU 34 N -0.06 0.30 -2.39 1.61 1.02 -1.26 -4.86 120.64 115.00 1kdi n GLU 34 Ca 0.00 -0.07 -0.42 0.00 -0.02 0.00 0.00 57.16 56.65 1kdi n GLU 34 Cb 0.00 -1.53 -0.03 0.00 -0.02 0.00 0.00 31.44 29.86 1kdi n GLU 34 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 1kdi s THR 35 N -3.23 4.05 0.43 2.62 2.01 -1.26 -4.95 115.64 115.31 1kdi s THR 35 Ca 0.01 1.42 -0.22 0.00 0.31 0.00 0.00 61.69 63.22 1kdi s THR 35 Cb 0.15 -3.91 -0.10 0.00 0.01 0.00 0.00 72.50 68.65 1kdi s THR 35 CO 0.87 0.03 0.99 -0.83 -0.69 0.00 0.00 174.62 174.99 1kdi s GLY 36 N 1.44 2.53 0.21 4.40 0.00 -1.26 -4.91 107.32 109.74 1kdi s GLY 36 Ca 0.59 0.52 -0.12 0.00 0.00 0.00 0.00 44.72 45.71 1kdi s GLY 36 CO 0.25 0.86 0.41 0.30 0.00 0.00 0.00 173.10 174.92 1kdi s HIS 37 N -1.97 0.35 0.23 1.90 3.76 -1.25 -4.92 115.29 113.39 1kdi s HIS 37 Ca 0.61 -0.70 0.02 0.00 -0.15 0.00 0.00 55.06 54.84 1kdi s HIS 37 Cb -0.14 0.11 -0.01 0.00 1.11 0.00 0.00 32.58 33.65 1kdi s HIS 37 CO 0.19 -0.89 0.26 0.27 -0.85 0.00 0.00 174.74 173.71 1kdi n ASN 38 N -0.33 -0.69 -3.70 1.40 6.94 -1.26 -0.53 115.26 117.09 1kdi n ASN 38 Ca -0.04 -2.36 -0.18 0.00 -0.02 0.00 0.00 54.58 51.98 1kdi n ASN 38 Cb 0.62 1.41 -0.17 0.00 -2.36 0.00 0.00 39.78 39.29 1kdi n ASN 38 CO 0.00 0.00 0.00 -0.51 -1.03 0.00 0.00 177.26 175.72 1kdi s ILE 39 N -2.79 -0.12 -0.07 1.53 1.10 -1.26 -3.91 121.20 115.68 1kdi s ILE 39 Ca 0.23 0.35 0.02 0.00 -0.51 0.00 0.00 60.65 60.74 1kdi s ILE 39 Cb 0.00 -0.17 0.01 0.00 0.15 0.00 0.00 42.46 42.46 1kdi s ILE 39 CO 0.16 0.14 -0.13 -0.69 -2.11 0.00 0.00 174.94 172.32 1kdi s VAL 40 N 1.85 1.19 0.19 4.00 1.01 -0.54 -0.34 120.40 127.75 1kdi s VAL 40 Ca 0.00 -0.51 -0.22 0.00 0.00 0.00 0.00 61.98 61.25 1kdi s VAL 40 Cb -0.12 -1.09 -0.08 0.00 0.00 0.00 0.00 36.38 35.09 1kdi s VAL 40 CO -0.04 0.37 0.75 -0.36 0.00 0.00 0.00 175.10 175.82 1kdi s PHE 41 N 0.67 3.78 0.30 5.22 0.40 -1.26 -1.07 117.98 126.02 1kdi s PHE 41 Ca -0.14 1.51 -0.29 0.00 -0.60 0.00 0.00 56.93 57.41 1kdi s PHE 41 Cb -0.16 -2.69 -0.09 0.00 0.51 0.00 0.00 43.02 40.59 1kdi s PHE 41 CO 0.04 0.43 1.09 0.34 0.70 0.00 0.00 175.22 177.82 1kdi s ASP 42 N -1.37 7.20 -0.27 1.36 -1.08 -0.12 -4.91 116.67 117.47 1kdi s ASP 42 Ca 0.39 2.23 -0.08 0.00 -0.52 0.00 0.00 52.55 54.57 1kdi s ASP 42 Cb -0.20 -2.62 -0.02 0.00 -1.46 0.00 0.00 42.92 38.62 1kdi s ASP 42 CO 0.23 -0.19 0.10 -0.63 0.52 0.00 0.00 175.17 175.21 1kdi s ILE 43 N -1.23 4.46 0.16 4.11 1.01 -1.26 -4.63 121.20 123.81 1kdi s ILE 43 Ca 0.46 -0.22 -0.31 0.00 0.00 0.00 0.00 60.65 60.58 1kdi s ILE 43 Cb -0.31 -3.14 -0.11 0.00 0.01 0.00 0.00 42.46 38.91 1kdi s ILE 43 CO 0.39 0.26 1.77 -2.84 0.00 0.00 0.00 174.94 174.51 1kdi s PRO 44 N 1.62 4.14 0.19 2.79 0.02 -1.26 -4.92 135.00 137.57 1kdi s PRO 44 Ca 0.06 2.58 -0.30 0.00 0.02 0.00 0.00 61.00 63.36 1kdi s PRO 44 Cb -0.16 -3.35 -0.08 0.00 0.02 0.00 0.00 34.50 30.93 1kdi s PRO 44 CO 0.05 -0.79 1.25 0.00 -0.33 0.00 0.00 177.00 177.18 1kdi s ALA 45 N 1.98 3.48 0.00 -1.55 0.00 -1.26 -1.66 121.76 122.75 1kdi s ALA 45 Ca 0.78 1.03 0.00 0.00 0.00 0.00 0.00 51.96 53.76 1kdi s ALA 45 Cb -0.47 -3.45 0.00 0.00 0.00 0.00 0.00 23.12 19.20 1kdi s ALA 45 CO 0.34 -0.46 0.00 0.41 0.00 0.00 0.00 175.76 176.05 1kdi n GLY 46 N 2.30 1.04 3.68 0.00 0.00 -1.26 -5.06 105.19 105.89 1kdi n GLY 46 Ca 0.05 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.62 1kdi n GLY 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1kdi n ALA 47 N -1.69 1.41 -1.44 4.61 0.00 -0.66 -4.97 120.51 117.77 1kdi n ALA 47 Ca 0.00 0.42 -0.37 0.00 0.00 0.00 0.00 53.44 53.49 1kdi n ALA 47 Cb 0.00 -2.33 0.06 0.00 0.00 0.00 0.00 19.45 17.18 1kdi n ALA 47 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1kdi n PRO 48 N 2.70 0.57 0.30 0.00 -0.04 -1.26 -4.75 135.00 132.52 1kdi n PRO 48 Ca 0.14 0.24 0.16 0.00 -0.04 0.00 0.00 63.50 63.99 1kdi n PRO 48 Cb 0.31 -1.99 0.94 0.00 -0.04 0.00 0.00 33.50 32.72 1kdi n PRO 48 CO 0.00 0.00 0.00 0.78 -0.04 0.00 0.00 175.50 176.24 1kdi h GLY 49 N 0.04 0.00 1.15 0.55 0.00 -1.99 -1.53 103.07 101.30 1kdi h GLY 49 Ca -0.47 0.00 -0.19 0.00 0.00 0.00 0.00 47.33 46.67 1kdi h GLY 49 CO 0.47 0.00 -0.58 -0.91 0.00 0.00 0.00 176.54 175.52 1kdi h THR 50 N 0.00 1.27 -0.31 4.70 1.35 -2.00 -1.37 112.91 116.55 1kdi h THR 50 Ca 0.00 -1.76 -0.05 0.00 -0.55 0.00 0.00 66.41 64.05 1kdi h THR 50 Cb 0.02 1.67 -0.01 0.00 -1.73 0.00 0.00 68.15 68.10 1kdi h THR 50 CO -0.00 0.57 -0.02 0.58 -0.25 0.00 0.00 175.52 176.41 1kdi h VAL 51 N 0.66 1.26 -0.69 6.82 2.07 -1.68 -2.38 116.25 122.31 1kdi h VAL 51 Ca 0.00 -0.99 -0.00 0.00 0.82 0.00 0.00 66.70 66.53 1kdi h VAL 51 Cb 1.20 1.29 -0.03 0.00 -1.52 0.00 0.00 31.29 32.23 1kdi h VAL 51 CO 0.13 0.32 0.41 0.00 0.02 0.00 0.00 177.57 178.45 1kdi h ALA 52 N 0.83 0.88 -0.56 1.67 0.00 -1.26 -1.50 119.26 119.32 1kdi h ALA 52 Ca 0.09 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1kdi h ALA 52 Cb 0.47 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 1kdi h ALA 52 CO 0.02 0.36 0.28 0.77 0.00 0.00 0.00 179.25 180.68 1kdi h SER 53 N 0.95 0.70 -0.17 0.00 0.02 -1.24 -1.68 113.55 112.12 1kdi h SER 53 Ca 0.25 -0.06 -0.05 0.00 -0.84 0.00 0.00 61.79 61.08 1kdi h SER 53 Cb -0.02 -0.18 -0.00 0.00 0.14 0.00 0.00 62.40 62.33 1kdi h SER 53 CO -0.05 0.59 -0.10 -0.08 -1.14 0.00 0.00 176.83 176.06 1kdi h GLU 54 N 0.79 0.37 -0.76 3.45 4.81 -1.02 -1.40 114.58 120.82 1kdi h GLU 54 Ca 0.20 -0.17 -0.05 0.00 -0.13 0.00 0.00 59.36 59.21 1kdi h GLU 54 Cb 0.07 -0.01 -0.03 0.00 0.63 0.00 0.00 28.75 29.41 1kdi h GLU 54 CO -0.03 0.69 0.27 -0.07 -0.73 0.00 0.00 179.01 179.14 1kdi h LEU 55 N 0.04 1.08 -0.14 1.64 4.07 -1.24 -0.53 115.31 120.23 1kdi h LEU 55 Ca 0.04 -0.19 -0.02 0.00 0.08 0.00 0.00 57.88 57.79 1kdi h LEU 55 Cb 0.58 -0.28 -0.01 0.00 1.08 0.00 0.00 40.66 42.04 1kdi h LEU 55 CO 0.03 0.98 0.02 0.11 -1.08 0.00 0.00 178.44 178.50 1kdi h LYS 56 N 1.11 0.23 0.00 1.13 1.57 -1.28 -2.63 116.57 116.70 1kdi h LYS 56 Ca 0.25 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.96 1kdi h LYS 56 Cb 0.27 -0.03 -0.00 0.00 0.08 0.00 0.00 32.23 32.55 1kdi h LYS 56 CO -0.01 0.41 -0.04 0.00 -0.57 0.00 0.00 179.45 179.24 1kdi h ALA 57 N 0.81 1.38 -0.32 3.86 0.00 -1.05 -1.01 119.26 122.93 1kdi h ALA 57 Ca 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1kdi h ALA 57 Cb 0.29 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1kdi h ALA 57 CO 0.00 0.05 0.00 0.00 0.00 0.00 0.00 179.25 179.30 1kdi n ALA 58 N -2.28 2.49 -2.55 0.00 0.00 -0.22 -4.91 120.51 113.03 1kdi n ALA 58 Ca -0.03 -0.58 -0.29 0.00 0.00 0.00 0.00 53.44 52.55 1kdi n ALA 58 Cb 0.13 -0.98 -0.10 0.00 0.00 0.00 0.00 19.45 18.50 1kdi n ALA 58 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1kdi s SER 59 N -0.96 4.20 0.45 0.00 0.01 -0.38 -4.65 113.70 112.37 1kdi s SER 59 Ca 0.22 -0.50 -0.16 0.00 1.31 0.00 0.00 55.95 56.81 1kdi s SER 59 Cb 0.12 -0.71 -0.08 0.00 0.21 0.00 0.00 66.02 65.55 1kdi s SER 59 CO 0.14 0.15 0.91 -0.04 0.41 0.00 0.00 173.24 174.81 1kdi s MET 60 N -2.40 3.99 0.58 12.44 -1.94 0.54 -4.99 119.30 127.51 1kdi s MET 60 Ca 0.22 0.87 -0.17 0.00 -1.71 0.00 0.00 55.69 54.89 1kdi s MET 60 Cb -0.10 -2.23 -0.04 0.00 2.01 0.00 0.00 34.83 34.47 1kdi s MET 60 CO 0.13 -0.13 1.10 0.34 -0.01 0.00 0.00 175.02 176.45 1kdi s ASP 61 N -2.80 5.62 0.30 3.03 2.15 -1.26 -4.75 116.67 118.96 1kdi s ASP 61 Ca 0.58 2.02 0.04 0.00 0.43 0.00 0.00 52.55 55.61 1kdi s ASP 61 Cb -0.10 -2.56 0.78 0.00 -0.30 0.00 0.00 42.92 40.74 1kdi s ASP 61 CO 0.26 -1.28 1.62 -0.08 -0.17 0.00 0.00 175.17 175.52 1kdi h GLU 62 N 0.73 0.14 -1.02 4.34 4.81 -1.98 -1.69 114.58 119.90 1kdi h GLU 62 Ca -0.48 -0.01 -0.34 0.00 -0.13 0.00 0.00 59.36 58.40 1kdi h GLU 62 Cb 1.24 -0.03 -0.20 0.00 0.63 0.00 0.00 28.75 30.39 1kdi h GLU 62 CO 0.56 0.09 0.43 -1.71 -0.73 0.00 0.00 179.01 177.66 1kdi n ASN 63 N -5.29 3.66 -4.07 1.04 5.15 -1.26 -4.83 115.26 109.65 1kdi n ASN 63 Ca 0.23 -3.05 -0.26 0.00 -0.60 0.00 0.00 54.58 50.90 1kdi n ASN 63 Cb 0.75 -0.74 -0.17 0.00 -0.53 0.00 0.00 39.78 39.10 1kdi n ASN 63 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1kdi s ASP 64 N -0.48 2.04 0.00 1.20 -1.08 -0.64 -5.13 116.67 112.58 1kdi s ASP 64 Ca 0.37 -0.35 0.03 0.00 -0.52 0.00 0.00 52.55 52.08 1kdi s ASP 64 Cb 0.31 -0.88 -0.01 0.00 -1.46 0.00 0.00 42.92 40.88 1kdi s ASP 64 CO 0.07 0.07 -0.10 -0.76 0.52 0.00 0.00 175.17 174.97 1kdi s LEU 65 N 0.50 2.06 0.48 -1.34 1.43 -1.26 -4.70 118.68 115.86 1kdi s LEU 65 Ca -0.13 -0.24 -0.22 0.00 -1.03 0.00 0.00 54.13 52.50 1kdi s LEU 65 Cb -0.15 -0.45 -0.07 0.00 0.03 0.00 0.00 46.19 45.54 1kdi s LEU 65 CO 0.04 0.07 1.15 -0.76 0.23 0.00 0.00 176.35 177.08 1kdi s LEU 66 N -0.48 3.94 0.30 1.79 1.43 0.31 -4.89 118.68 121.08 1kdi s LEU 66 Ca 0.02 2.26 -0.07 0.00 -1.03 0.00 0.00 54.13 55.31 1kdi s LEU 66 Cb -0.05 -4.34 0.00 0.00 0.03 0.00 0.00 46.19 41.84 1kdi s LEU 66 CO -0.00 -0.99 0.47 -0.94 0.23 0.00 0.00 176.35 175.13 1kdi s SER 67 N -1.48 0.42 0.57 2.29 1.04 -0.63 -3.79 113.70 112.11 1kdi s SER 67 Ca 0.66 -1.25 0.38 0.00 0.48 0.00 0.00 55.95 56.22 1kdi s SER 67 Cb -0.27 0.63 1.90 0.00 0.10 0.00 0.00 66.02 68.38 1kdi s SER 67 CO 0.32 -1.23 2.14 -0.33 0.98 0.00 0.00 173.24 175.12 1kdi h GLU 68 N 2.19 0.00 0.00 4.02 5.08 -1.92 -1.08 114.58 122.87 1kdi h GLU 68 Ca -0.28 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.08 1kdi h GLU 68 Cb 1.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.50 1kdi h GLU 68 CO 0.39 0.00 -1.00 -0.25 -1.00 0.00 0.00 179.01 177.14 1kdi n ASP 69 N -2.93 0.62 -3.34 1.42 8.00 -1.26 -4.40 116.55 114.66 1kdi n ASP 69 Ca -0.01 -0.27 -0.26 0.00 0.71 0.00 0.00 54.79 54.95 1kdi n ASP 69 Cb 0.14 0.79 -0.09 0.00 -0.02 0.00 0.00 41.12 41.95 1kdi n ASP 69 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 1kdi n GLU 70 N -1.90 0.47 0.00 -1.24 2.13 -0.46 -5.03 120.64 114.60 1kdi n GLU 70 Ca 0.02 -3.27 0.13 0.00 0.66 0.00 0.00 57.16 54.71 1kdi n GLU 70 Cb 0.42 -1.55 0.48 0.00 0.27 0.00 0.00 31.44 31.06 1kdi n GLU 70 CO 0.00 0.00 0.00 -0.35 -0.41 0.00 0.00 177.13 176.37 1kdi n PRO 71 N 2.28 0.02 -4.25 5.31 -0.04 -0.87 -1.60 135.00 135.84 1kdi n PRO 71 Ca 0.27 -0.01 -0.14 0.00 -0.04 0.00 0.00 63.50 63.58 1kdi n PRO 71 Cb 0.49 -1.50 -0.10 0.00 -0.04 0.00 0.00 33.50 32.35 1kdi n PRO 71 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1kdi s SER 72 N -2.99 1.54 -0.02 3.54 1.04 -1.26 -0.40 113.70 115.16 1kdi s SER 72 Ca 0.13 -1.10 -0.01 0.00 0.48 0.00 0.00 55.95 55.46 1kdi s SER 72 Cb 0.18 0.05 0.02 0.00 0.10 0.00 0.00 66.02 66.37 1kdi s SER 72 CO 0.59 -0.45 0.04 0.12 0.98 0.00 0.00 173.24 174.52 1kdi s PHE 73 N -3.48 -0.01 -0.16 5.02 5.36 -0.53 -4.99 117.98 119.18 1kdi s PHE 73 Ca 0.20 0.12 -0.00 0.00 -0.96 0.00 0.00 56.93 56.30 1kdi s PHE 73 Cb 0.05 -0.10 -0.00 0.00 -0.34 0.00 0.00 43.02 42.62 1kdi s PHE 73 CO 0.02 -0.06 -0.14 0.15 -1.46 0.00 0.00 175.22 173.73 1kdi s LYS 74 N 0.55 3.23 0.04 10.12 1.02 -1.26 -0.27 119.74 133.18 1kdi s LYS 74 Ca -0.05 -0.74 0.08 0.00 0.02 0.00 0.00 55.97 55.28 1kdi s LYS 74 Cb -0.06 -2.65 -0.03 0.00 -0.52 0.00 0.00 37.83 34.56 1kdi s LYS 74 CO -0.02 0.01 -0.20 0.00 -0.92 0.00 0.00 175.35 174.22 1kdi s ALA 75 N 0.84 2.50 -0.06 5.17 0.00 -0.58 -4.96 121.76 124.68 1kdi s ALA 75 Ca -0.04 -1.22 0.00 0.00 0.00 0.00 0.00 51.96 50.70 1kdi s ALA 75 Cb -0.15 -0.67 0.02 0.00 0.00 0.00 0.00 23.12 22.33 1kdi s ALA 75 CO -0.00 0.56 -0.03 0.15 0.00 0.00 0.00 175.76 176.44 1kdi s LYS 76 N -1.38 0.78 -0.09 0.00 1.02 -1.26 -1.00 119.74 117.81 1kdi s LYS 76 Ca 0.14 -0.04 0.01 0.00 0.02 0.00 0.00 55.97 56.10 1kdi s LYS 76 Cb -0.10 -0.91 0.02 0.00 -0.52 0.00 0.00 37.83 36.31 1kdi s LYS 76 CO 0.04 -0.16 -0.11 0.08 -0.92 0.00 0.00 175.35 174.28 1kdi s VAL 77 N 1.30 1.14 -0.73 3.17 1.01 -1.26 -4.79 120.40 120.24 1kdi s VAL 77 Ca -0.05 -0.44 0.18 0.00 0.00 0.00 0.00 61.98 61.67 1kdi s VAL 77 Cb -0.14 -1.08 -0.21 0.00 0.00 0.00 0.00 36.38 34.95 1kdi s VAL 77 CO -0.02 0.37 0.72 -1.54 0.00 0.00 0.00 175.10 174.62 1kdi n SER 78 N 4.23 0.84 -4.67 3.32 3.41 -1.26 -1.45 113.62 118.04 1kdi n SER 78 Ca -0.19 -0.79 -0.42 0.00 -0.26 0.00 0.00 58.87 57.21 1kdi n SER 78 Cb 0.51 1.13 -0.03 0.00 -0.26 0.00 0.00 64.21 65.55 1kdi n SER 78 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 1kdi s THR 79 N -2.79 4.80 0.26 6.66 2.01 -1.26 -4.62 115.64 120.70 1kdi s THR 79 Ca 0.05 1.82 -0.30 0.00 0.31 0.00 0.00 61.69 63.57 1kdi s THR 79 Cb 0.13 -4.22 -0.13 0.00 0.01 0.00 0.00 72.50 68.29 1kdi s THR 79 CO 0.75 -0.04 1.34 -2.65 -0.69 0.00 0.00 174.62 173.32 1kdi n PRO 80 N 5.53 1.95 -2.93 4.92 -0.02 -1.26 -4.75 135.00 138.44 1kdi n PRO 80 Ca 0.07 0.69 0.00 0.00 -2.02 0.00 0.00 63.50 62.25 1kdi n PRO 80 Cb 0.48 -2.30 0.00 0.00 -0.02 0.00 0.00 33.50 31.66 1kdi n PRO 80 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1kdi n GLY 81 N 1.77 -1.56 3.31 -1.23 0.00 -0.96 -4.97 105.19 101.55 1kdi n GLY 81 Ca 0.10 -1.47 -0.29 0.00 0.00 0.00 0.00 46.02 44.36 1kdi n GLY 81 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1kdi s THR 82 N -2.02 2.01 0.03 2.61 -4.23 -1.26 -1.48 115.64 111.30 1kdi s THR 82 Ca 0.00 -1.26 0.04 0.00 -1.18 0.00 0.00 61.69 59.30 1kdi s THR 82 Cb 0.00 -1.71 -0.02 0.00 1.34 0.00 0.00 72.50 72.11 1kdi s THR 82 CO 0.00 0.40 -0.13 -0.31 -0.54 0.00 0.00 174.62 174.04 1kdi s TYR 83 N -0.73 1.16 -0.12 3.99 2.02 0.68 -4.97 117.35 119.37 1kdi s TYR 83 Ca 0.10 -0.33 -0.09 0.00 -0.37 0.00 0.00 57.07 56.39 1kdi s TYR 83 Cb -0.10 -0.69 -0.04 0.00 -0.40 0.00 0.00 41.96 40.73 1kdi s TYR 83 CO 0.01 0.02 0.18 0.99 -1.57 0.00 0.00 175.55 175.18 1kdi s THR 84 N -0.78 5.43 0.19 -0.71 2.01 -1.26 -0.64 115.64 119.88 1kdi s THR 84 Ca 0.01 0.29 0.09 0.00 0.31 0.00 0.00 61.69 62.39 1kdi s THR 84 Cb -0.07 -3.46 -0.04 0.00 0.01 0.00 0.00 72.50 68.94 1kdi s THR 84 CO 0.01 0.58 -0.18 0.72 -0.69 0.00 0.00 174.62 175.06 1kdi s PHE 85 N -0.76 1.85 0.20 4.92 -0.12 -0.39 -0.95 117.98 122.73 1kdi s PHE 85 Ca 0.15 -0.48 -0.09 0.00 -0.05 0.00 0.00 56.93 56.46 1kdi s PHE 85 Cb -0.12 -0.89 -0.01 0.00 -0.63 0.00 0.00 43.02 41.36 1kdi s PHE 85 CO 0.04 0.38 0.33 1.52 -0.05 0.00 0.00 175.22 177.43 1kdi s TYR 86 N -2.31 0.52 -0.18 3.49 -0.85 -0.23 -1.38 117.35 116.41 1kdi s TYR 86 Ca 0.19 -0.85 -0.12 0.00 -0.52 0.00 0.00 57.07 55.76 1kdi s TYR 86 Cb -0.04 -0.06 -0.05 0.00 0.38 0.00 0.00 41.96 42.19 1kdi s TYR 86 CO 0.07 -0.80 0.22 0.00 -1.52 0.00 0.00 175.55 173.52 1kdi h THR 88 N 4.67 1.05 -0.99 0.00 2.02 -1.92 -1.08 112.91 116.66 1kdi h THR 88 Ca -0.41 -0.29 0.19 0.00 0.77 0.00 0.00 66.41 66.66 1kdi h THR 88 Cb 1.16 1.25 -0.10 0.00 -1.74 0.00 0.00 68.15 68.72 1kdi h THR 88 CO 0.75 0.07 0.61 -0.65 0.37 0.00 0.00 175.52 176.68 1kdi h PRO 89 N -0.18 0.72 -0.11 6.66 0.11 -1.94 -2.99 132.00 134.26 1kdi h PRO 89 Ca -0.01 -0.04 -0.03 0.00 0.11 0.00 0.00 66.00 66.03 1kdi h PRO 89 Cb 0.16 -0.16 -0.02 0.00 0.11 0.00 0.00 31.00 31.09 1kdi h PRO 89 CO 0.01 0.48 -0.13 0.72 -0.21 0.00 0.00 178.00 178.86 1kdi n HIS 90 N -4.72 0.38 -0.25 0.65 8.25 -1.21 -4.56 115.22 113.77 1kdi n HIS 90 Ca 0.22 -1.20 0.05 0.00 -0.26 0.00 0.00 57.72 56.53 1kdi n HIS 90 Cb 0.57 -0.27 0.28 0.00 1.12 0.00 0.00 29.99 31.69 1kdi n HIS 90 CO 0.00 0.00 0.00 -0.22 0.64 0.00 0.00 176.34 176.76 1kdi h LYS 91 N 0.77 0.91 -0.33 -0.41 3.64 -1.04 0.14 116.57 120.25 1kdi h LYS 91 Ca 0.04 -0.05 -0.00 0.00 -1.27 0.00 0.00 60.65 59.36 1kdi h LYS 91 Cb 1.21 -0.20 -0.02 0.00 -0.41 0.00 0.00 32.23 32.81 1kdi h LYS 91 CO 0.11 0.60 0.19 0.66 -2.27 0.00 0.00 179.45 178.74 1kdi h SER 92 N 0.93 0.39 -0.23 4.20 4.64 -1.83 -2.40 113.55 119.24 1kdi h SER 92 Ca 0.35 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.66 1kdi h SER 92 Cb 0.20 -0.10 0.00 0.00 -0.31 0.00 0.00 62.40 62.19 1kdi h SER 92 CO -0.12 0.30 0.00 0.00 -0.87 0.00 0.00 176.83 176.14 1kdi n ALA 93 N -2.49 2.88 -3.11 5.18 0.00 0.47 -4.88 120.51 118.57 1kdi n ALA 93 Ca 0.02 -0.66 -0.23 0.00 0.00 0.00 0.00 53.44 52.57 1kdi n ALA 93 Cb 0.09 -1.03 0.04 0.00 0.00 0.00 0.00 19.45 18.55 1kdi n ALA 93 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 1kdi n ASN 94 N 0.25 -6.17 -4.46 0.00 5.15 -0.90 -4.92 115.26 104.22 1kdi n ASN 94 Ca 0.10 -0.33 -0.43 0.00 -0.60 0.00 0.00 54.58 53.32 1kdi n ASN 94 Cb 0.51 -4.97 -0.03 0.00 -0.53 0.00 0.00 39.78 34.77 1kdi n ASN 94 CO 0.00 0.00 0.00 -0.32 1.40 0.00 0.00 177.26 178.34 1kdi s MET 95 N -5.80 3.44 0.12 1.20 1.75 -1.15 -4.94 119.30 113.92 1kdi s MET 95 Ca 0.35 -1.43 -0.16 0.00 -1.25 0.00 0.00 55.69 53.20 1kdi s MET 95 Cb -0.15 -4.73 0.03 0.00 2.84 0.00 0.00 34.83 32.82 1kdi s MET 95 CO 0.43 -1.81 0.39 -1.59 -0.65 0.00 0.00 175.02 171.79 1kdi s LYS 96 N 3.25 1.05 0.34 4.11 -2.85 -1.26 -1.83 119.74 122.55 1kdi s LYS 96 Ca 0.30 -0.71 -0.03 0.00 -1.00 0.00 0.00 55.97 54.53 1kdi s LYS 96 Cb -0.08 0.46 0.00 0.00 -2.06 0.00 0.00 37.83 36.15 1kdi s LYS 96 CO -0.03 -0.41 0.47 0.20 0.10 0.00 0.00 175.35 175.69 1kdi s GLY 97 N -2.78 1.46 0.07 0.59 0.00 -0.48 -4.76 107.32 101.42 1kdi s GLY 97 Ca 0.03 -1.50 0.07 0.00 0.00 0.00 0.00 44.72 43.32 1kdi s GLY 97 CO -0.12 -0.99 -0.20 -0.51 0.00 0.00 0.00 173.10 171.29 1kdi s THR 98 N -3.08 1.60 -0.18 0.90 -4.23 0.05 -1.26 115.64 109.44 1kdi s THR 98 Ca 0.30 -1.32 0.01 0.00 -1.18 0.00 0.00 61.69 59.50 1kdi s THR 98 Cb -0.00 -1.43 0.02 0.00 1.34 0.00 0.00 72.50 72.43 1kdi s THR 98 CO 0.20 0.06 -0.18 -0.22 -0.54 0.00 0.00 174.62 173.94 1kdi s LEU 99 N -1.49 2.13 -0.26 4.79 0.20 0.19 -1.79 118.68 122.45 1kdi s LEU 99 Ca 0.06 -0.67 -0.08 0.00 0.69 0.00 0.00 54.13 54.13 1kdi s LEU 99 Cb -0.09 -1.42 -0.03 0.00 -0.43 0.00 0.00 46.19 44.22 1kdi s LEU 99 CO 0.03 -0.03 0.09 -0.89 -0.29 0.00 0.00 176.35 175.26 1kdi s THR 100 N 1.32 4.45 -0.24 3.68 2.01 0.20 -0.23 115.64 126.83 1kdi s THR 100 Ca 0.04 -0.14 -0.10 0.00 0.31 0.00 0.00 61.69 61.81 1kdi s THR 100 Cb -0.13 -3.10 -0.04 0.00 0.01 0.00 0.00 72.50 69.23 1kdi s THR 100 CO -0.12 0.32 0.13 -0.69 -0.69 0.00 0.00 174.62 173.57 1kdi s VAL 101 N 1.63 5.07 -2.56 3.82 1.01 -0.55 -0.46 120.40 128.36 1kdi s VAL 101 Ca 0.06 0.08 0.27 0.00 0.00 0.00 0.00 61.98 62.40 1kdi s VAL 101 Cb -0.15 -3.37 0.50 0.00 0.00 0.00 0.00 36.38 33.37 1kdi s VAL 101 CO 0.05 0.34 1.68 0.29 0.00 0.00 0.00 175.10 177.46