#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kyn s ILE 1 N 0.00 2.60 -0.02 2.02 -1.09 -1.26 -5.02 121.20 118.42 3kyn s ILE 1 Ca 0.00 0.27 0.00 0.00 -2.23 0.00 0.00 60.65 58.69 3kyn s ILE 1 Cb 0.00 -3.17 0.02 0.00 -1.58 0.00 0.00 42.46 37.73 3kyn s ILE 1 CO 0.00 0.01 0.00 -1.10 -1.23 0.00 0.00 174.94 172.62 3kyn s GLN 2 N 1.97 0.20 -0.05 2.79 -1.52 -1.26 -4.66 119.66 117.13 3kyn s GLN 2 Ca 0.75 0.07 0.00 0.00 -1.95 0.00 0.00 55.36 54.23 3kyn s GLN 2 Cb -0.44 -0.37 0.02 0.00 -0.22 0.00 0.00 33.01 32.00 3kyn s GLN 2 CO 0.33 -0.10 -0.03 1.03 -0.25 0.00 0.00 175.29 176.27 3kyn s ARG 3 N 0.80 0.68 0.18 2.91 0.52 -0.08 -4.94 118.95 119.03 3kyn s ARG 3 Ca -0.08 -0.03 -0.22 0.00 -0.52 0.00 0.00 55.73 54.89 3kyn s ARG 3 Cb -0.11 -0.80 -0.08 0.00 0.52 0.00 0.00 34.95 34.48 3kyn s ARG 3 CO -0.02 -0.14 0.73 -0.08 0.02 0.00 0.00 175.30 175.82 3kyn s THR 4 N 1.16 4.50 0.36 0.02 -1.32 -1.26 -1.63 115.64 117.46 3kyn s THR 4 Ca -0.07 1.46 -0.28 0.00 -1.21 0.00 0.00 61.69 61.59 3kyn s THR 4 Cb -0.14 -3.98 -0.11 0.00 -1.51 0.00 0.00 72.50 66.76 3kyn s THR 4 CO -0.01 0.38 1.49 -2.16 -2.21 0.00 0.00 174.62 172.11 3kyn s PRO 5 N -1.52 4.12 0.18 7.08 0.04 -1.26 -4.51 135.00 139.13 3kyn s PRO 5 Ca 0.38 2.55 -0.22 0.00 0.04 0.00 0.00 61.00 63.76 3kyn s PRO 5 Cb -0.20 -2.98 -0.08 0.00 0.04 0.00 0.00 34.50 31.28 3kyn s PRO 5 CO 0.23 -0.53 0.73 0.15 0.04 0.00 0.00 177.00 177.62 3kyn s LYS 6 N -1.82 4.38 -0.06 4.56 1.02 0.87 -4.91 119.74 123.77 3kyn s LYS 6 Ca 0.54 0.97 0.02 0.00 0.02 0.00 0.00 55.97 57.53 3kyn s LYS 6 Cb -0.46 -3.08 0.01 0.00 -0.52 0.00 0.00 37.83 33.78 3kyn s LYS 6 CO 0.60 0.50 -0.12 0.42 -0.92 0.00 0.00 175.35 175.83 3kyn s ILE 7 N -1.32 1.13 -0.03 2.17 1.01 -1.26 -1.00 121.20 121.90 3kyn s ILE 7 Ca 0.38 -0.48 0.03 0.00 0.00 0.00 0.00 60.65 60.57 3kyn s ILE 7 Cb -0.20 -1.03 0.00 0.00 0.01 0.00 0.00 42.46 41.25 3kyn s ILE 7 CO 0.23 0.35 -0.11 -1.10 0.00 0.00 0.00 174.94 174.31 3kyn s GLN 8 N 0.60 1.18 -0.16 2.79 -0.21 0.02 -4.98 119.66 118.90 3kyn s GLN 8 Ca -0.13 -0.36 0.00 0.00 0.02 0.00 0.00 55.36 54.89 3kyn s GLN 8 Cb -0.15 -1.07 0.00 0.00 1.00 0.00 0.00 33.01 32.79 3kyn s GLN 8 CO 0.03 0.11 -0.16 0.08 -2.12 0.00 0.00 175.29 173.24 3kyn s VAL 9 N 0.27 2.57 -0.04 1.09 1.01 -1.26 0.05 120.40 124.09 3kyn s VAL 9 Ca -0.05 -0.80 -0.29 0.00 0.00 0.00 0.00 61.98 60.84 3kyn s VAL 9 Cb -0.10 -2.09 0.11 0.00 0.00 0.00 0.00 36.38 34.30 3kyn s VAL 9 CO 0.01 0.52 0.90 -0.72 0.00 0.00 0.00 175.10 175.81 3kyn s TYR 10 N 0.92 -0.37 0.24 5.22 1.13 -0.35 -4.57 117.35 119.57 3kyn s TYR 10 Ca -0.03 0.35 -0.07 0.00 -1.41 0.00 0.00 57.07 55.90 3kyn s TYR 10 Cb -0.15 0.51 -0.06 0.00 -1.10 0.00 0.00 41.96 41.16 3kyn s TYR 10 CO -0.02 -0.50 0.52 -1.54 -2.51 0.00 0.00 175.55 171.50 3kyn s SER 11 N -2.12 6.54 0.20 -0.18 1.04 -1.26 0.65 113.70 118.57 3kyn s SER 11 Ca 0.03 0.79 -0.11 0.00 0.48 0.00 0.00 55.95 57.14 3kyn s SER 11 Cb -0.01 -2.17 0.18 0.00 0.10 0.00 0.00 66.02 64.12 3kyn s SER 11 CO -0.06 -0.10 1.83 -0.09 0.98 0.00 0.00 173.24 175.81 3kyn h ARG 12 N 2.27 0.75 -5.77 4.02 2.43 -1.66 -3.45 114.38 112.98 3kyn h ARG 12 Ca -0.47 -0.05 -0.62 0.00 -0.81 0.00 0.00 59.98 58.03 3kyn h ARG 12 Cb 1.18 -0.17 -0.13 0.00 -0.42 0.00 0.00 29.97 30.43 3kyn h ARG 12 CO 0.69 0.50 -0.62 -1.01 -1.51 0.00 0.00 179.97 178.01 3kyn s HIS 13 N -6.12 2.49 0.26 2.20 3.76 -1.26 -5.04 115.29 111.58 3kyn s HIS 13 Ca -0.13 -0.61 -0.28 0.00 -0.15 0.00 0.00 55.06 53.90 3kyn s HIS 13 Cb 0.15 -1.65 -0.15 0.00 1.11 0.00 0.00 32.58 32.04 3kyn s HIS 13 CO 0.76 0.49 0.81 -2.30 -0.85 0.00 0.00 174.74 173.64 3kyn n PRO 14 N -0.92 0.82 -2.61 8.40 -0.02 -1.26 -4.92 135.00 134.49 3kyn n PRO 14 Ca -0.05 0.29 -0.42 0.00 -2.02 0.00 0.00 63.50 61.30 3kyn n PRO 14 Cb 0.66 -1.52 -0.03 0.00 -0.02 0.00 0.00 33.50 32.59 3kyn n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kyn s ALA 15 N -1.06 3.43 -0.21 3.55 0.00 -1.26 -5.00 121.76 121.21 3kyn s ALA 15 Ca 0.61 0.46 -0.04 0.00 0.00 0.00 0.00 51.96 52.99 3kyn s ALA 15 Cb -0.78 -3.46 0.08 0.00 0.00 0.00 0.00 23.12 18.96 3kyn s ALA 15 CO 0.58 -0.65 0.16 -2.00 0.00 0.00 0.00 175.76 173.85 3kyn s GLU 16 N 2.05 0.14 0.25 0.00 2.12 -1.26 -5.13 118.70 116.87 3kyn s GLU 16 Ca 0.51 -0.04 -0.28 0.00 0.36 0.00 0.00 54.97 55.51 3kyn s GLU 16 Cb -0.20 -1.44 -0.15 0.00 0.26 0.00 0.00 34.13 32.59 3kyn s GLU 16 CO 0.20 -0.73 0.87 0.09 -0.54 0.00 0.00 175.26 175.14 3kyn n ASN 17 N 5.29 0.53 0.00 -1.70 3.02 -1.26 -1.16 115.26 119.98 3kyn n ASN 17 Ca -0.06 1.16 0.00 0.00 -0.03 0.00 0.00 54.58 55.65 3kyn n ASN 17 Cb 0.48 -1.18 0.00 0.00 -0.61 0.00 0.00 39.78 38.47 3kyn n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kyn n GLY 18 N 1.51 1.92 3.86 7.41 0.00 -0.93 -5.00 105.19 113.96 3kyn n GLY 18 Ca 0.13 -0.30 -0.31 0.00 0.00 0.00 0.00 46.02 45.53 3kyn n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kyn s LYS 19 N 0.00 3.88 0.24 1.61 2.20 -0.31 -4.88 119.74 122.47 3kyn s LYS 19 Ca 0.00 0.68 -0.18 0.00 -0.36 0.00 0.00 55.97 56.11 3kyn s LYS 19 Cb 0.00 -2.30 -0.08 0.00 -1.51 0.00 0.00 37.83 33.94 3kyn s LYS 19 CO 0.00 -0.10 0.71 -1.12 -0.36 0.00 0.00 175.35 174.48 3kyn s SER 20 N -3.00 6.97 0.19 1.43 0.01 -1.26 -4.22 113.70 113.82 3kyn s SER 20 Ca 0.55 1.35 -0.03 0.00 1.31 0.00 0.00 55.95 59.12 3kyn s SER 20 Cb -0.10 -2.40 0.01 0.00 0.21 0.00 0.00 66.02 63.75 3kyn s SER 20 CO 0.29 -0.02 0.31 -3.20 0.41 0.00 0.00 173.24 171.03 3kyn n ASN 21 N 0.48 -0.87 -4.23 2.44 2.85 -0.55 -5.02 115.26 110.36 3kyn n ASN 21 Ca -0.01 -1.90 -0.31 0.00 -0.11 0.00 0.00 54.58 52.24 3kyn n ASN 21 Cb 0.52 1.54 -0.17 0.00 1.24 0.00 0.00 39.78 42.91 3kyn n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3kyn s PHE 22 N -4.58 2.44 -0.24 1.20 0.08 -1.26 -1.47 117.98 114.14 3kyn s PHE 22 Ca 0.12 -0.87 -0.20 0.00 0.12 0.00 0.00 56.93 56.11 3kyn s PHE 22 Cb -0.01 -1.62 -0.02 0.00 -0.57 0.00 0.00 43.02 40.80 3kyn s PHE 22 CO 0.09 -0.31 0.61 -1.17 -0.10 0.00 0.00 175.22 174.34 3kyn s LEU 23 N 0.11 4.08 -0.09 -0.37 2.96 0.55 -1.53 118.68 124.39 3kyn s LEU 23 Ca -0.11 0.71 -0.01 0.00 -0.22 0.00 0.00 54.13 54.50 3kyn s LEU 23 Cb -0.16 -2.83 -0.03 0.00 0.50 0.00 0.00 46.19 43.67 3kyn s LEU 23 CO 0.06 -0.34 -0.04 0.20 -1.32 0.00 0.00 176.35 174.91 3kyn s ASN 24 N 1.43 4.90 -0.24 3.68 0.01 0.21 -2.37 114.94 122.55 3kyn s ASN 24 Ca 0.26 0.03 0.01 0.00 -0.71 0.00 0.00 52.86 52.45 3kyn s ASN 24 Cb -0.16 -1.38 0.06 0.00 0.41 0.00 0.00 41.25 40.18 3kyn s ASN 24 CO 0.09 0.34 -0.07 0.00 -1.51 0.00 0.00 177.10 175.95 3kyn s TYR 26 N 1.31 3.23 -0.16 0.00 5.04 0.11 -0.34 117.35 126.53 3kyn s TYR 26 Ca -0.07 0.11 0.00 0.00 -2.44 0.00 0.00 57.07 54.67 3kyn s TYR 26 Cb -0.19 -2.46 0.00 0.00 0.35 0.00 0.00 41.96 39.67 3kyn s TYR 26 CO -0.06 -0.23 -0.16 0.08 -1.34 0.00 0.00 175.55 173.85 3kyn s VAL 27 N 1.83 2.59 0.20 3.14 1.01 -0.24 -0.80 120.40 128.14 3kyn s VAL 27 Ca 0.09 -0.79 -0.07 0.00 0.00 0.00 0.00 61.98 61.20 3kyn s VAL 27 Cb -0.16 -2.10 -0.02 0.00 0.00 0.00 0.00 36.38 34.10 3kyn s VAL 27 CO 0.11 0.51 0.29 -0.94 0.00 0.00 0.00 175.10 175.07 3kyn s SER 28 N 0.94 0.04 -0.66 3.32 1.04 -0.17 -1.17 113.70 117.04 3kyn s SER 28 Ca -0.03 -1.06 0.00 0.00 0.48 0.00 0.00 55.95 55.34 3kyn s SER 28 Cb -0.15 0.46 0.00 0.00 0.10 0.00 0.00 66.02 66.43 3kyn s SER 28 CO -0.02 -0.95 0.00 0.61 0.98 0.00 0.00 173.24 173.85 3kyn n GLY 29 N -0.28 0.86 3.72 7.32 0.00 -0.80 -0.09 105.19 115.92 3kyn n GLY 29 Ca -0.02 -0.72 -0.27 0.00 0.00 0.00 0.00 46.02 45.00 3kyn n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3kyn s PHE 30 N -2.22 3.01 -0.27 1.61 -0.71 -1.19 -4.39 117.98 113.82 3kyn s PHE 30 Ca 0.00 -0.06 -0.17 0.00 -1.04 0.00 0.00 56.93 55.66 3kyn s PHE 30 Cb 0.00 -1.48 0.08 0.00 -1.21 0.00 0.00 43.02 40.41 3kyn s PHE 30 CO 0.00 0.51 0.67 -1.58 -1.34 0.00 0.00 175.22 173.48 3kyn s HIS 31 N -1.62 -0.97 0.65 3.49 2.46 -0.65 -0.45 115.29 118.20 3kyn s HIS 31 Ca 0.28 2.01 -0.11 0.00 0.47 0.00 0.00 55.06 57.72 3kyn s HIS 31 Cb -0.10 0.53 0.15 0.00 -0.13 0.00 0.00 32.58 33.03 3kyn s HIS 31 CO 0.20 -0.48 0.76 -0.35 -2.47 0.00 0.00 174.74 172.40 3kyn n PRO 32 N 3.94 -1.32 0.20 2.88 -0.04 -1.26 -0.90 135.00 138.49 3kyn n PRO 32 Ca -0.19 -1.18 0.09 0.00 -0.04 0.00 0.00 63.50 62.18 3kyn n PRO 32 Cb 0.58 -0.89 0.20 0.00 -0.04 0.00 0.00 33.50 33.35 3kyn n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kyn h SER 33 N -1.41 0.00 -2.70 3.54 4.64 -1.99 -3.45 113.55 112.17 3kyn h SER 33 Ca -0.26 0.00 -0.52 0.00 -0.47 0.00 0.00 61.79 60.54 3kyn h SER 33 Cb 0.73 0.00 0.04 0.00 -0.31 0.00 0.00 62.40 62.87 3kyn h SER 33 CO 0.18 0.21 0.98 -1.81 -0.87 0.00 0.00 176.83 175.52 3kyn s ASP 34 N -6.26 6.50 -0.15 4.97 1.11 -1.26 -4.97 116.67 116.61 3kyn s ASP 34 Ca 0.05 2.69 -0.22 0.00 0.18 0.00 0.00 52.55 55.24 3kyn s ASP 34 Cb 0.07 -2.59 0.06 0.00 1.07 0.00 0.00 42.92 41.53 3kyn s ASP 34 CO 0.68 -0.91 0.57 -0.51 1.18 0.00 0.00 175.17 176.19 3kyn s ILE 35 N 1.68 0.01 -0.18 0.77 2.07 -1.26 -4.68 121.20 119.61 3kyn s ILE 35 Ca 0.74 -0.07 -0.00 0.00 -1.41 0.00 0.00 60.65 59.91 3kyn s ILE 35 Cb -0.45 -0.84 0.00 0.00 0.13 0.00 0.00 42.46 41.30 3kyn s ILE 35 CO 0.32 -0.04 -0.14 -1.61 -1.91 0.00 0.00 174.94 171.57 3kyn s GLU 36 N -0.32 3.20 -0.07 3.50 2.02 -0.79 -5.00 118.70 121.24 3kyn s GLU 36 Ca -0.05 -0.74 0.01 0.00 0.02 0.00 0.00 54.97 54.21 3kyn s GLU 36 Cb -0.03 -2.70 0.02 0.00 0.10 0.00 0.00 34.13 31.52 3kyn s GLU 36 CO 0.04 -0.09 -0.09 0.08 0.02 0.00 0.00 175.26 175.22 3kyn s VAL 37 N 1.08 0.91 0.07 2.63 1.01 -1.26 -1.13 120.40 123.71 3kyn s VAL 37 Ca -0.00 -0.32 0.07 0.00 0.00 0.00 0.00 61.98 61.73 3kyn s VAL 37 Cb -0.14 -0.88 -0.03 0.00 0.00 0.00 0.00 36.38 35.33 3kyn s VAL 37 CO -0.04 0.31 -0.20 -1.81 0.00 0.00 0.00 175.10 173.36 3kyn s ASP 38 N 0.95 2.42 -0.02 3.32 1.01 -0.42 -4.99 116.67 118.93 3kyn s ASP 38 Ca -0.10 -0.60 -0.06 0.00 0.71 0.00 0.00 52.55 52.51 3kyn s ASP 38 Cb -0.15 -0.16 -0.04 0.00 1.01 0.00 0.00 42.92 43.58 3kyn s ASP 38 CO 0.00 0.10 0.22 -0.76 0.21 0.00 0.00 175.17 174.94 3kyn s LEU 39 N -1.53 4.38 -0.04 1.23 1.43 -1.26 -0.57 118.68 122.30 3kyn s LEU 39 Ca 0.06 0.49 0.07 0.00 -1.03 0.00 0.00 54.13 53.72 3kyn s LEU 39 Cb -0.09 -2.54 -0.01 0.00 0.03 0.00 0.00 46.19 43.57 3kyn s LEU 39 CO 0.03 0.29 -0.24 -0.76 0.23 0.00 0.00 176.35 175.89 3kyn s LEU 40 N -1.66 2.05 -0.26 1.79 1.43 -0.50 -0.31 118.68 121.21 3kyn s LEU 40 Ca 0.25 -0.48 -0.06 0.00 -1.03 0.00 0.00 54.13 52.81 3kyn s LEU 40 Cb -0.13 -1.31 -0.01 0.00 0.03 0.00 0.00 46.19 44.77 3kyn s LEU 40 CO 0.15 0.26 0.04 -0.75 0.23 0.00 0.00 176.35 176.28 3kyn s LYS 41 N -0.29 3.33 -1.44 1.70 2.20 -0.65 -2.40 119.74 122.20 3kyn s LYS 41 Ca 0.01 -0.68 -0.12 0.00 -0.36 0.00 0.00 55.97 54.82 3kyn s LYS 41 Cb -0.12 -3.26 0.09 0.00 -1.51 0.00 0.00 37.83 33.03 3kyn s LYS 41 CO 0.02 -0.30 0.67 0.09 -0.36 0.00 0.00 175.35 175.47 3kyn n ASN 42 N 4.86 -4.02 0.00 1.43 3.02 0.48 -2.34 115.26 118.70 3kyn n ASN 42 Ca -0.16 -0.60 0.00 0.00 -0.03 0.00 0.00 54.58 53.79 3kyn n ASN 42 Cb 0.50 -3.28 0.00 0.00 -0.61 0.00 0.00 39.78 36.39 3kyn n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kyn n GLY 43 N -1.35 0.79 3.21 7.41 0.00 -1.26 -4.99 105.19 109.00 3kyn n GLY 43 Ca 0.01 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.81 3kyn n GLY 43 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3kyn s GLU 44 N -0.63 1.14 0.19 1.61 -1.05 -0.99 -5.04 118.70 113.93 3kyn s GLU 44 Ca 0.00 -0.90 -0.33 0.00 -0.15 0.00 0.00 54.97 53.59 3kyn s GLU 44 Cb 0.00 -1.23 -0.14 0.00 -0.44 0.00 0.00 34.13 32.32 3kyn s GLU 44 CO 0.00 0.30 1.42 -2.13 0.95 0.00 0.00 175.26 175.80 3kyn n ARG 45 N 1.72 1.84 -2.74 -4.83 0.63 -1.26 -1.63 116.66 110.38 3kyn n ARG 45 Ca -0.18 0.66 -0.42 0.00 -0.92 0.00 0.00 57.85 56.99 3kyn n ARG 45 Cb 0.54 -2.33 -0.03 0.00 0.45 0.00 0.00 32.46 31.09 3kyn n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3kyn s ILE 46 N 0.28 4.77 0.98 5.15 1.01 0.57 -4.80 121.20 129.17 3kyn s ILE 46 Ca 0.74 1.90 -0.16 0.00 0.00 0.00 0.00 60.65 63.12 3kyn s ILE 46 Cb -0.72 -4.25 0.24 0.00 0.01 0.00 0.00 42.46 37.74 3kyn s ILE 46 CO 0.46 -0.07 0.83 -0.62 0.00 0.00 0.00 174.94 175.55 3kyn n GLU 47 N 5.65 -2.85 0.00 2.79 -0.58 -1.26 -4.25 120.64 120.13 3kyn n GLU 47 Ca 0.09 -1.34 0.00 0.00 -0.42 0.00 0.00 57.16 55.49 3kyn n GLU 47 Cb 0.48 -1.30 0.00 0.00 -0.57 0.00 0.00 31.44 30.05 3kyn n GLU 47 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3kyn n LYS 48 N -4.20 0.00 -2.05 3.49 5.02 -1.26 -4.95 118.16 114.20 3kyn n LYS 48 Ca 0.12 0.00 -0.41 0.00 -2.02 0.00 0.00 58.31 56.00 3kyn n LYS 48 Cb 0.46 -1.61 -0.02 0.00 -0.02 0.00 0.00 35.03 33.84 3kyn n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3kyn s VAL 49 N -2.32 2.69 0.46 -0.18 1.01 -1.26 -4.97 120.40 115.83 3kyn s VAL 49 Ca 0.00 0.62 0.05 0.00 0.00 0.00 0.00 61.98 62.66 3kyn s VAL 49 Cb 0.00 -3.40 -0.03 0.00 0.00 0.00 0.00 36.38 32.95 3kyn s VAL 49 CO 0.00 0.12 0.15 -1.61 0.00 0.00 0.00 175.10 173.76 3kyn s GLU 50 N -1.00 2.18 0.12 2.72 2.02 -0.28 -4.96 118.70 119.50 3kyn s GLU 50 Ca 0.55 -2.05 -0.17 0.00 0.02 0.00 0.00 54.97 53.32 3kyn s GLU 50 Cb -0.41 -1.84 0.04 0.00 0.10 0.00 0.00 34.13 32.02 3kyn s GLU 50 CO 0.48 -0.25 0.41 -3.38 0.02 0.00 0.00 175.26 172.54 3kyn s HIS 51 N -2.71 -0.23 0.89 1.61 -3.43 -1.26 -1.11 115.29 109.05 3kyn s HIS 51 Ca 0.30 -0.05 -0.12 0.00 -0.80 0.00 0.00 55.06 54.39 3kyn s HIS 51 Cb 0.03 0.27 0.13 0.00 -1.43 0.00 0.00 32.58 31.58 3kyn s HIS 51 CO 0.17 -0.70 1.11 -1.54 -2.00 0.00 0.00 174.74 171.79 3kyn s SER 52 N -2.72 3.65 0.43 7.38 1.04 -0.20 -4.98 113.70 118.30 3kyn s SER 52 Ca 0.02 1.14 -0.25 0.00 0.48 0.00 0.00 55.95 57.34 3kyn s SER 52 Cb 0.01 -1.79 -0.08 0.00 0.10 0.00 0.00 66.02 64.27 3kyn s SER 52 CO -0.11 -2.48 1.31 -1.81 0.98 0.00 0.00 173.24 171.13 3kyn s ASP 53 N -3.85 6.12 0.03 7.02 1.01 -1.26 -4.70 116.67 121.03 3kyn s ASP 53 Ca 0.63 2.66 -0.30 0.00 0.71 0.00 0.00 52.55 56.25 3kyn s ASP 53 Cb -0.16 -2.64 -0.07 0.00 1.01 0.00 0.00 42.92 41.07 3kyn s ASP 53 CO 0.55 -0.98 1.56 -0.22 0.21 0.00 0.00 175.17 176.28 3kyn s LEU 54 N -2.66 4.34 0.00 1.23 2.96 -1.26 -4.80 118.68 118.50 3kyn s LEU 54 Ca 0.60 2.31 0.05 0.00 -0.22 0.00 0.00 54.13 56.87 3kyn s LEU 54 Cb -0.38 -3.56 -0.02 0.00 0.50 0.00 0.00 46.19 42.73 3kyn s LEU 54 CO 0.48 -0.83 0.18 -0.24 -1.32 0.00 0.00 176.35 174.62 3kyn n SER 55 N 5.71 0.09 -4.01 3.68 2.88 -1.04 -5.02 113.62 115.91 3kyn n SER 55 Ca 0.15 -2.74 -0.09 0.00 -1.33 0.00 0.00 58.87 54.86 3kyn n SER 55 Cb 0.42 1.14 -0.08 0.00 -0.75 0.00 0.00 64.21 64.94 3kyn n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3kyn s PHE 56 N -2.96 0.51 0.37 0.66 -0.71 -1.26 -0.89 117.98 113.70 3kyn s PHE 56 Ca 0.26 -0.90 0.02 0.00 -1.04 0.00 0.00 56.93 55.28 3kyn s PHE 56 Cb 0.01 -0.20 0.07 0.00 -1.21 0.00 0.00 43.02 41.70 3kyn s PHE 56 CO 0.18 -0.63 0.51 0.43 -1.34 0.00 0.00 175.22 174.38 3kyn n SER 57 N -0.15 0.95 0.17 1.98 7.64 -0.05 -4.93 113.62 119.23 3kyn n SER 57 Ca -0.08 -1.74 0.03 0.00 1.01 0.00 0.00 58.87 58.09 3kyn n SER 57 Cb 0.63 -0.31 0.30 0.00 -1.01 0.00 0.00 64.21 63.82 3kyn n SER 57 CO 0.00 0.00 0.00 0.07 -3.01 0.00 0.00 175.04 172.10 3kyn h LYS 58 N 0.00 0.00 -0.39 1.43 2.10 -2.03 -1.67 116.57 116.02 3kyn h LYS 58 Ca -0.17 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.48 3kyn h LYS 58 Cb 0.70 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.03 3kyn h LYS 58 CO 0.21 0.45 0.00 -0.40 -2.00 0.00 0.00 179.45 177.71 3kyn n ASP 59 N -3.78 1.51 0.00 7.07 5.68 -1.26 -4.90 116.55 120.87 3kyn n ASP 59 Ca -0.01 -2.07 0.00 0.00 -0.50 0.00 0.00 54.79 52.21 3kyn n ASP 59 Cb 0.51 -0.25 0.00 0.00 -1.14 0.00 0.00 41.12 40.24 3kyn n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3kyn n TRP 60 N 0.16 0.00 -2.85 2.11 7.02 -0.63 -5.00 117.44 118.26 3kyn n TRP 60 Ca 0.08 0.00 -0.33 0.00 -1.02 0.00 0.00 57.50 56.23 3kyn n TRP 60 Cb 0.28 0.00 -0.07 0.00 -2.42 0.00 0.00 31.31 29.10 3kyn n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3kyn s SER 61 N -3.51 6.92 0.49 -0.99 1.04 -1.26 -4.60 113.70 111.79 3kyn s SER 61 Ca 0.00 1.65 -0.07 0.00 0.48 0.00 0.00 55.95 58.00 3kyn s SER 61 Cb 0.00 -2.52 -0.04 0.00 0.10 0.00 0.00 66.02 63.56 3kyn s SER 61 CO 0.00 -0.35 0.82 -0.36 0.98 0.00 0.00 173.24 174.34 3kyn s PHE 62 N -2.17 3.56 0.03 5.02 0.08 0.41 -0.87 117.98 124.03 3kyn s PHE 62 Ca 0.61 0.93 -0.18 0.00 0.12 0.00 0.00 56.93 58.42 3kyn s PHE 62 Cb -0.09 -2.40 0.03 0.00 -0.57 0.00 0.00 43.02 40.00 3kyn s PHE 62 CO 0.14 -0.32 0.41 1.52 -0.10 0.00 0.00 175.22 176.87 3kyn s TYR 63 N -2.75 -0.27 -0.13 0.36 1.13 -0.07 -1.91 117.35 113.71 3kyn s TYR 63 Ca 0.49 0.27 -0.17 0.00 -1.41 0.00 0.00 57.07 56.25 3kyn s TYR 63 Cb -0.10 0.20 0.04 0.00 -1.10 0.00 0.00 41.96 41.00 3kyn s TYR 63 CO 0.44 -0.54 0.45 -0.51 -2.51 0.00 0.00 175.55 172.88 3kyn s LEU 64 N -1.84 0.27 -0.23 -3.49 1.43 -0.31 -2.49 118.68 112.01 3kyn s LEU 64 Ca -0.07 0.74 -0.07 0.00 -1.03 0.00 0.00 54.13 53.70 3kyn s LEU 64 Cb -0.01 1.62 -0.03 0.00 0.03 0.00 0.00 46.19 47.80 3kyn s LEU 64 CO -0.01 -0.27 0.06 -0.22 0.23 0.00 0.00 176.35 176.15 3kyn s LEU 65 N -0.23 3.51 -0.16 1.79 2.96 -1.26 -1.08 118.68 124.21 3kyn s LEU 65 Ca -0.04 -0.14 -0.04 0.00 -0.22 0.00 0.00 54.13 53.69 3kyn s LEU 65 Cb -0.03 -1.92 -0.03 0.00 0.50 0.00 0.00 46.19 44.70 3kyn s LEU 65 CO 0.02 0.03 -0.02 -0.31 -1.32 0.00 0.00 176.35 174.76 3kyn s TYR 66 N 1.25 3.08 0.12 5.38 2.02 0.53 -1.03 117.35 128.70 3kyn s TYR 66 Ca 0.05 -0.20 -0.10 0.00 -0.37 0.00 0.00 57.07 56.44 3kyn s TYR 66 Cb -0.15 -1.98 0.00 0.00 -0.40 0.00 0.00 41.96 39.44 3kyn s TYR 66 CO 0.03 0.02 0.26 1.52 -1.57 0.00 0.00 175.55 175.82 3kyn s TYR 67 N 0.31 0.16 -0.26 2.71 1.13 -0.27 0.23 117.35 121.36 3kyn s TYR 67 Ca -0.02 -0.55 -0.25 0.00 -1.41 0.00 0.00 57.07 54.84 3kyn s TYR 67 Cb -0.14 0.01 0.10 0.00 -1.10 0.00 0.00 41.96 40.84 3kyn s TYR 67 CO 0.02 -0.64 0.91 -0.08 -2.51 0.00 0.00 175.55 173.25 3kyn s THR 68 N -3.88 0.00 0.35 -3.49 -1.32 -1.00 -1.13 115.64 105.17 3kyn s THR 68 Ca 0.08 0.00 -0.28 0.00 -1.21 0.00 0.00 61.69 60.29 3kyn s THR 68 Cb 0.04 -1.00 -0.10 0.00 -1.51 0.00 0.00 72.50 69.93 3kyn s THR 68 CO -0.08 0.00 1.29 -0.70 -2.21 0.00 0.00 174.62 172.93 3kyn s GLU 69 N 0.17 4.25 0.06 7.08 2.56 -1.26 -0.33 118.70 131.23 3kyn s GLU 69 Ca 0.01 2.17 -0.27 0.00 0.00 0.00 0.00 54.97 56.89 3kyn s GLU 69 Cb -0.05 -2.97 0.08 0.00 2.00 0.00 0.00 34.13 33.19 3kyn s GLU 69 CO -0.03 -0.26 0.68 -0.59 -0.56 0.00 0.00 175.26 174.50 3kyn s PHE 70 N -1.19 -0.55 -0.29 5.30 -0.71 -0.54 -4.86 117.98 115.14 3kyn s PHE 70 Ca 0.51 0.59 -0.03 0.00 -1.04 0.00 0.00 56.93 56.96 3kyn s PHE 70 Cb -0.39 0.50 0.03 0.00 -1.21 0.00 0.00 43.02 41.96 3kyn s PHE 70 CO 0.51 -0.71 0.01 -0.08 -1.34 0.00 0.00 175.22 173.61 3kyn s THR 71 N -2.73 3.27 0.60 -4.49 -1.32 -1.26 -1.49 115.64 108.22 3kyn s THR 71 Ca -0.03 -1.11 -0.19 0.00 -1.21 0.00 0.00 61.69 59.15 3kyn s THR 71 Cb -0.01 -2.77 -0.03 0.00 -1.51 0.00 0.00 72.50 68.18 3kyn s THR 71 CO -0.04 0.00 1.25 -2.84 -2.21 0.00 0.00 174.62 170.78 3kyn s PRO 72 N 1.34 2.90 -0.12 7.08 0.02 -1.26 -4.85 135.00 140.11 3kyn s PRO 72 Ca -0.02 1.94 -0.07 0.00 0.02 0.00 0.00 61.00 62.88 3kyn s PRO 72 Cb -0.18 -1.96 0.05 0.00 0.02 0.00 0.00 34.50 32.42 3kyn s PRO 72 CO -0.01 -1.29 0.29 0.95 -0.33 0.00 0.00 177.00 176.61 3kyn s THR 73 N -1.50 -0.03 0.21 0.99 -4.23 -1.26 -2.19 115.64 107.63 3kyn s THR 73 Ca 0.78 0.11 -0.32 0.00 -1.18 0.00 0.00 61.69 61.08 3kyn s THR 73 Cb -0.34 -0.43 -0.14 0.00 1.34 0.00 0.00 72.50 72.93 3kyn s THR 73 CO 0.37 0.04 1.45 1.21 -0.54 0.00 0.00 174.62 177.15 3kyn n GLU 74 N 4.00 2.02 -0.23 3.99 4.07 -1.26 -2.53 120.64 130.70 3kyn n GLU 74 Ca -0.23 0.72 0.00 0.00 -0.06 0.00 0.00 57.16 57.60 3kyn n GLU 74 Cb 0.54 -2.41 0.00 0.00 -0.06 0.00 0.00 31.44 29.51 3kyn n GLU 74 CO 0.00 0.00 0.00 1.63 -0.06 0.00 0.00 177.13 178.70 3kyn n LYS 75 N 2.46 0.00 -3.70 5.31 5.02 -1.26 -5.07 118.16 120.93 3kyn n LYS 75 Ca 0.14 0.00 -0.36 0.00 -2.02 0.00 0.00 58.31 56.07 3kyn n LYS 75 Cb 0.30 -0.58 -0.07 0.00 -0.02 0.00 0.00 35.03 34.65 3kyn n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3kyn s ASP 76 N -2.90 6.30 -0.00 4.39 1.11 -1.05 -5.08 116.67 119.44 3kyn s ASP 76 Ca 0.00 0.35 -0.30 0.00 0.18 0.00 0.00 52.55 52.78 3kyn s ASP 76 Cb 0.00 -2.11 -0.03 0.00 1.07 0.00 0.00 42.92 41.85 3kyn s ASP 76 CO 0.00 0.19 0.99 -0.70 1.18 0.00 0.00 175.17 176.84 3kyn s GLU 77 N 0.16 4.55 -0.07 8.23 2.12 -1.26 -4.90 118.70 127.54 3kyn s GLU 77 Ca 0.11 1.44 0.02 0.00 0.36 0.00 0.00 54.97 56.90 3kyn s GLU 77 Cb -0.12 -3.46 -0.03 0.00 0.26 0.00 0.00 34.13 30.79 3kyn s GLU 77 CO 0.01 -0.08 -0.10 0.71 -0.54 0.00 0.00 175.26 175.26 3kyn s TYR 78 N 1.06 2.83 0.13 5.30 2.02 -1.26 -0.39 117.35 127.05 3kyn s TYR 78 Ca 0.52 -0.11 -0.11 0.00 -0.37 0.00 0.00 57.07 57.00 3kyn s TYR 78 Cb -0.21 -1.69 0.01 0.00 -0.40 0.00 0.00 41.96 39.66 3kyn s TYR 78 CO 0.28 0.22 0.30 0.00 -1.57 0.00 0.00 175.55 174.78 3kyn s ALA 79 N -0.66 -0.36 -0.18 3.71 0.00 -1.01 0.05 121.76 123.31 3kyn s ALA 79 Ca 0.10 -0.56 0.01 0.00 0.00 0.00 0.00 51.96 51.50 3kyn s ALA 79 Cb -0.11 0.70 0.02 0.00 0.00 0.00 0.00 23.12 23.73 3kyn s ALA 79 CO 0.01 -0.62 -0.19 0.00 0.00 0.00 0.00 175.76 174.97 3kyn s ARG 81 N 1.30 3.82 -0.06 0.00 3.52 0.26 -1.51 118.95 126.29 3kyn s ARG 81 Ca 0.05 -0.40 0.03 0.00 -0.13 0.00 0.00 55.73 55.28 3kyn s ARG 81 Cb -0.13 -3.39 0.01 0.00 -1.56 0.00 0.00 34.95 29.88 3kyn s ARG 81 CO -0.12 -0.07 -0.14 0.08 -0.81 0.00 0.00 175.30 174.25 3kyn s VAL 82 N 1.33 1.23 0.14 7.11 1.01 0.40 -1.30 120.40 130.32 3kyn s VAL 82 Ca 0.06 -0.55 0.09 0.00 0.00 0.00 0.00 61.98 61.58 3kyn s VAL 82 Cb -0.15 -1.10 -0.04 0.00 0.00 0.00 0.00 36.38 35.10 3kyn s VAL 82 CO 0.05 0.37 -0.21 0.21 0.00 0.00 0.00 175.10 175.52 3kyn s ASN 83 N 0.50 2.76 -0.10 3.32 2.47 -0.28 -0.25 114.94 123.36 3kyn s ASN 83 Ca -0.12 -0.79 -0.30 0.00 0.42 0.00 0.00 52.86 52.07 3kyn s ASN 83 Cb -0.15 -0.17 0.11 0.00 -1.45 0.00 0.00 41.25 39.60 3kyn s ASN 83 CO 0.04 0.03 0.89 -2.28 -3.72 0.00 0.00 177.10 172.06 3kyn s HIS 84 N -1.59 -0.44 0.66 0.43 5.65 -1.26 -1.89 115.29 116.84 3kyn s HIS 84 Ca 0.13 0.68 0.35 0.00 0.25 0.00 0.00 55.06 56.46 3kyn s HIS 84 Cb -0.08 0.46 1.91 0.00 -1.18 0.00 0.00 32.58 33.69 3kyn s HIS 84 CO 0.06 -0.45 2.09 -0.24 -0.65 0.00 0.00 174.74 175.55 3kyn h VAL 85 N 2.56 0.06 -0.00 0.89 3.04 -1.95 0.72 116.25 121.57 3kyn h VAL 85 Ca -0.21 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.48 3kyn h VAL 85 Cb 1.17 0.80 0.00 0.00 -2.01 0.00 0.00 31.29 31.25 3kyn h VAL 85 CO 0.33 0.00 -0.07 0.35 -1.01 0.00 0.00 177.57 177.17 3kyn n THR 86 N -3.07 0.00 -4.30 3.17 -2.24 -1.26 -4.85 114.28 101.73 3kyn n THR 86 Ca -0.02 -0.00 -0.34 0.00 -2.27 0.00 0.00 64.05 61.42 3kyn n THR 86 Cb 0.28 -0.38 -0.12 0.00 -2.10 0.00 0.00 70.33 68.01 3kyn n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3kyn s LEU 87 N -2.90 3.34 0.03 3.22 1.43 0.24 -5.01 118.68 119.03 3kyn s LEU 87 Ca 0.17 -0.11 -0.26 0.00 -1.03 0.00 0.00 54.13 52.91 3kyn s LEU 87 Cb 0.19 -1.82 -0.17 0.00 0.03 0.00 0.00 46.19 44.42 3kyn s LEU 87 CO 0.54 0.16 1.38 0.28 0.23 0.00 0.00 176.35 178.93 3kyn h SER 88 N 6.80 -0.26 -1.65 2.29 0.02 -1.89 -3.44 113.55 115.42 3kyn h SER 88 Ca -0.33 -0.18 -0.62 0.00 -0.84 0.00 0.00 61.79 59.83 3kyn h SER 88 Cb 1.19 0.07 -0.12 0.00 0.14 0.00 0.00 62.40 63.67 3kyn h SER 88 CO 0.64 0.04 -0.59 -1.10 -1.14 0.00 0.00 176.83 174.68 3kyn s GLN 89 N -5.03 2.00 0.61 3.45 -0.21 -1.26 -5.12 119.66 114.10 3kyn s GLN 89 Ca -0.15 -2.07 -0.19 0.00 0.02 0.00 0.00 55.36 52.97 3kyn s GLN 89 Cb 0.03 -1.69 -0.03 0.00 1.00 0.00 0.00 33.01 32.32 3kyn s GLN 89 CO 0.60 -0.06 1.19 -2.30 -2.12 0.00 0.00 175.29 172.60 3kyn n PRO 90 N -1.01 1.17 -3.64 2.91 -0.02 -1.26 -4.92 135.00 128.22 3kyn n PRO 90 Ca -0.04 0.45 -0.36 0.00 -2.02 0.00 0.00 63.50 61.52 3kyn n PRO 90 Cb 0.67 -2.41 -0.07 0.00 -0.02 0.00 0.00 33.50 31.66 3kyn n PRO 90 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 3kyn s LYS 91 N -3.04 4.10 -0.21 -0.52 1.02 0.66 -4.92 119.74 116.83 3kyn s LYS 91 Ca 0.78 -0.02 -0.02 0.00 0.02 0.00 0.00 55.97 56.73 3kyn s LYS 91 Cb -0.40 -3.38 0.00 0.00 -0.52 0.00 0.00 37.83 33.53 3kyn s LYS 91 CO 0.45 0.36 -0.09 0.42 -0.92 0.00 0.00 175.35 175.56 3kyn s ILE 92 N 0.12 2.90 -0.16 2.17 1.01 -1.26 -0.45 121.20 125.54 3kyn s ILE 92 Ca 0.14 -0.69 0.01 0.00 0.00 0.00 0.00 60.65 60.11 3kyn s ILE 92 Cb -0.12 -2.31 0.01 0.00 0.01 0.00 0.00 42.46 40.04 3kyn s ILE 92 CO 0.03 0.44 -0.17 -0.69 0.00 0.00 0.00 174.94 174.54 3kyn s VAL 93 N 1.40 2.43 0.07 2.92 1.01 -0.57 -4.94 120.40 122.73 3kyn s VAL 93 Ca 0.05 -0.84 -0.19 0.00 0.00 0.00 0.00 61.98 61.00 3kyn s VAL 93 Cb -0.14 -2.02 -0.07 0.00 0.00 0.00 0.00 36.38 34.15 3kyn s VAL 93 CO -0.07 0.52 0.57 -0.54 0.00 0.00 0.00 175.10 175.59 3kyn s LYS 94 N 0.97 4.21 -0.05 2.72 1.02 -1.26 -0.91 119.74 126.44 3kyn s LYS 94 Ca -0.03 0.74 -0.30 0.00 0.02 0.00 0.00 55.97 56.40 3kyn s LYS 94 Cb -0.15 -3.25 -0.06 0.00 -0.52 0.00 0.00 37.83 33.86 3kyn s LYS 94 CO -0.03 0.62 1.65 -0.46 -0.92 0.00 0.00 175.35 176.20 3kyn s TRP 95 N -1.04 2.01 -0.24 3.18 -0.00 0.11 -4.88 118.94 118.07 3kyn s TRP 95 Ca 0.29 0.21 -0.03 0.00 -0.00 0.00 0.00 56.10 56.57 3kyn s TRP 95 Cb -0.19 -3.91 0.01 0.00 -0.00 0.00 0.00 33.47 29.37 3kyn s TRP 95 CO 0.19 -3.82 -0.04 0.34 -0.00 0.00 0.00 176.95 173.62 3kyn s ASP 96 N 3.27 4.38 0.46 5.86 -1.08 -1.26 -4.75 116.67 123.56 3kyn s ASP 96 Ca 0.73 -0.64 0.29 0.00 -0.52 0.00 0.00 52.55 52.41 3kyn s ASP 96 Cb -0.33 -1.72 1.36 0.00 -1.46 0.00 0.00 42.92 40.77 3kyn s ASP 96 CO 0.29 -0.09 1.74 0.03 0.52 0.00 0.00 175.17 177.66 3kyn h ARG 97 N 8.08 0.17 -0.08 4.34 3.08 -1.93 -1.83 114.38 126.21 3kyn h ARG 97 Ca -0.37 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 59.67 3kyn h ARG 97 Cb 1.13 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 31.14 3kyn h ARG 97 CO 0.59 0.11 0.00 -0.25 -1.07 0.00 0.00 179.97 179.36 3kyn n ASP 98 N -4.45 0.63 0.00 7.04 8.00 -1.26 -4.82 116.55 121.69 3kyn n ASP 98 Ca 0.29 -1.69 0.00 0.00 0.71 0.00 0.00 54.79 54.11 3kyn n ASP 98 Cb 1.19 -0.05 0.00 0.00 -0.02 0.00 0.00 41.12 42.23 3kyn n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04