#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kir s HIS 3 N 0.00 2.93 -0.18 0.00 4.02 -1.26 -5.11 115.29 115.70 3kir s HIS 3 Ca 0.00 -0.29 0.01 0.00 1.02 0.00 0.00 55.06 55.79 3kir s HIS 3 Cb 0.00 -1.85 0.02 0.00 -1.02 0.00 0.00 32.58 29.73 3kir s HIS 3 CO 0.00 0.03 -0.19 0.21 1.02 0.00 0.00 174.74 175.81 3kir s LYS 4 N 0.00 3.03 0.63 1.40 2.20 -1.26 -5.12 119.74 120.62 3kir s LYS 4 Ca -0.01 -0.81 -0.15 0.00 -0.36 0.00 0.00 55.97 54.63 3kir s LYS 4 Cb -0.14 -2.59 -0.02 0.00 -1.51 0.00 0.00 37.83 33.58 3kir s LYS 4 CO 0.03 -0.17 1.09 0.15 -0.36 0.00 0.00 175.35 176.09 3kir s LYS 5 N 1.21 3.03 -0.40 4.03 -0.14 -1.26 -4.95 119.74 121.27 3kir s LYS 5 Ca 0.03 1.32 -0.28 0.00 -1.36 0.00 0.00 55.97 55.67 3kir s LYS 5 Cb -0.14 -1.99 -0.01 0.00 -1.68 0.00 0.00 37.83 34.02 3kir s LYS 5 CO -0.10 -1.05 1.68 0.20 -0.76 0.00 0.00 175.35 175.32 3kir s GLY 6 N -2.65 0.81 0.84 -3.33 0.00 -1.26 -4.99 107.32 96.74 3kir s GLY 6 Ca 0.66 -0.01 -0.12 0.00 0.00 0.00 0.00 44.72 45.24 3kir s GLY 6 CO 0.39 3.13 1.18 1.08 0.00 0.00 0.00 173.10 178.88 3kir s LEU 7 N 6.72 2.41 0.00 0.66 1.43 -1.26 -5.10 118.68 123.54 3kir s LEU 7 Ca 0.72 0.78 0.00 0.00 -1.03 0.00 0.00 54.13 54.60 3kir s LEU 7 Cb -0.18 -3.21 0.00 0.00 0.03 0.00 0.00 46.19 42.83 3kir s LEU 7 CO 0.31 -2.09 0.00 0.61 0.23 0.00 0.00 176.35 175.41 3kir n GLY 8 N -3.13 3.08 3.47 -3.19 0.00 -1.26 -5.16 105.19 98.99 3kir n GLY 8 Ca 0.08 -2.09 -0.24 0.00 0.00 0.00 0.00 46.02 43.77 3kir n GLY 8 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3kir s SER 9 N -0.71 2.51 0.00 1.61 0.15 -1.26 -5.18 113.70 110.83 3kir s SER 9 Ca 0.00 -1.66 0.00 0.00 0.70 0.00 0.00 55.95 54.99 3kir s SER 9 Cb 0.00 0.47 0.00 0.00 -1.71 0.00 0.00 66.02 64.78 3kir s SER 9 CO 0.00 -0.93 0.00 0.41 1.20 0.00 0.00 173.24 173.92 3kir n THR 10 N -0.83 0.00 -2.03 6.45 -1.04 -1.26 -5.06 114.28 110.50 3kir n THR 10 Ca -0.04 0.00 -0.01 0.00 -2.04 0.00 0.00 64.05 61.96 3kir n THR 10 Cb 0.65 0.00 -0.01 0.00 -1.82 0.00 0.00 70.33 69.14 3kir n THR 10 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 3kir n ARG 11 N 0.00 0.00 -0.03 -2.82 1.74 -1.26 -4.96 116.66 109.33 3kir n ARG 11 Ca 0.00 -0.52 0.02 0.00 -0.77 0.00 0.00 57.85 56.57 3kir n ARG 11 Cb 0.00 0.02 0.03 0.00 -1.02 0.00 0.00 32.46 31.49 3kir n ARG 11 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 3kir n ASN 12 N 0.03 1.93 0.00 0.55 5.03 -1.26 -4.79 115.26 116.75 3kir n ASN 12 Ca -0.05 -1.72 0.00 0.00 0.87 0.00 0.00 54.58 53.68 3kir n ASN 12 Cb 0.62 -0.04 0.00 0.00 -1.02 0.00 0.00 39.78 39.34 3kir n ASN 12 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3kir n GLY 13 N -0.10 0.00 3.97 7.41 0.00 -1.26 -4.76 105.19 110.45 3kir n GLY 13 Ca 0.03 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.84 3kir n GLY 13 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kir s ARG 14 N -1.83 2.96 0.00 1.61 0.52 -1.26 -5.10 118.95 115.85 3kir s ARG 14 Ca 0.00 -0.75 0.00 0.00 -0.52 0.00 0.00 55.73 54.46 3kir s ARG 14 Cb 0.00 -2.64 0.00 0.00 0.52 0.00 0.00 34.95 32.83 3kir s ARG 14 CO 0.00 -0.26 0.00 -3.47 0.02 0.00 0.00 175.30 171.59 3kir n ASP 15 N -1.99 0.00 -4.25 0.23 4.64 -1.26 -5.19 116.55 108.73 3kir n ASP 15 Ca 0.03 0.00 -0.24 0.00 -1.38 0.00 0.00 54.79 53.19 3kir n ASP 15 Cb 0.58 0.00 -0.14 0.00 -1.04 0.00 0.00 41.12 40.53 3kir n ASP 15 CO 0.00 0.00 0.00 -0.55 -0.82 0.00 0.00 177.20 175.83 3kir s SER 16 N 0.00 2.41 -0.66 1.67 0.15 -1.26 -5.07 113.70 110.94 3kir s SER 16 Ca 0.00 -0.56 -0.35 0.00 0.70 0.00 0.00 55.95 55.74 3kir s SER 16 Cb 0.00 -0.18 -0.17 0.00 -1.71 0.00 0.00 66.02 63.96 3kir s SER 16 CO 0.00 0.12 2.40 1.67 1.20 0.00 0.00 173.24 178.63 3kir n GLN 17 N 1.63 0.35 -1.56 5.44 -0.06 -1.26 -4.78 117.38 117.15 3kir n GLN 17 Ca -0.18 0.06 -0.59 0.00 -2.00 0.00 0.00 57.00 54.29 3kir n GLN 17 Cb 0.53 -1.93 -0.09 0.00 -4.06 0.00 0.00 30.24 24.69 3kir n GLN 17 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 3kir n ALA 18 N 10.17 -0.10 0.72 1.69 0.00 -1.26 -4.80 120.51 126.93 3kir n ALA 18 Ca 0.54 0.28 0.02 0.00 0.00 0.00 0.00 53.44 54.28 3kir n ALA 18 Cb 0.11 -2.19 0.10 0.00 0.00 0.00 0.00 19.45 17.47 3kir n ALA 18 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 3kir n LYS 19 N 6.14 1.86 -2.09 0.00 4.81 -1.26 -4.97 118.16 122.64 3kir n LYS 19 Ca 0.37 -0.76 -0.16 0.00 -0.87 0.00 0.00 58.31 56.89 3kir n LYS 19 Cb 0.07 -1.57 0.02 0.00 0.02 0.00 0.00 35.03 33.56 3kir n LYS 19 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3kir n ARG 20 N 0.13 -0.77 -2.53 1.64 1.74 -1.26 -4.98 116.66 110.63 3kir n ARG 20 Ca 0.07 0.61 -0.15 0.00 -0.77 0.00 0.00 57.85 57.61 3kir n ARG 20 Cb 0.41 -0.84 0.04 0.00 -1.02 0.00 0.00 32.46 31.05 3kir n ARG 20 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 3kir n LEU 21 N 0.05 0.00 0.00 0.55 4.77 -1.26 -5.01 117.00 116.10 3kir n LEU 21 Ca -0.04 -1.86 0.00 0.00 -0.03 0.00 0.00 56.01 54.09 3kir n LEU 21 Cb 0.30 -0.28 0.00 0.00 -2.33 0.00 0.00 43.42 41.12 3kir n LEU 21 CO 0.22 -0.64 0.00 0.61 -1.33 0.00 0.00 177.39 176.25 3kir n GLY 22 N -0.11 0.64 3.67 -0.72 0.00 0.35 -4.95 105.19 104.07 3kir n GLY 22 Ca 0.10 -2.28 -0.41 0.00 0.00 0.00 0.00 46.02 43.44 3kir n GLY 22 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kir s VAL 23 N -0.67 4.90 -0.83 1.61 1.01 -1.26 0.51 120.40 125.66 3kir s VAL 23 Ca 0.00 1.56 0.23 0.00 0.00 0.00 0.00 61.98 63.76 3kir s VAL 23 Cb 0.00 -4.10 -0.13 0.00 0.00 0.00 0.00 36.38 32.15 3kir s VAL 23 CO 0.00 0.03 1.08 0.29 0.00 0.00 0.00 175.10 176.49 3kir n LYS 24 N 5.30 0.12 -3.92 2.72 4.76 0.60 -4.94 118.16 122.80 3kir n LYS 24 Ca 0.04 -0.01 -0.10 0.00 -2.87 0.00 0.00 58.31 55.37 3kir n LYS 24 Cb 0.49 -1.53 -0.10 0.00 -1.84 0.00 0.00 35.03 32.04 3kir n LYS 24 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 3kir s ARG 25 N -3.09 0.46 0.02 1.97 1.81 -0.92 -4.98 118.95 114.22 3kir s ARG 25 Ca 0.07 -0.57 0.00 0.00 -1.72 0.00 0.00 55.73 53.51 3kir s ARG 25 Cb 0.16 0.18 -0.00 0.00 -0.45 0.00 0.00 34.95 34.84 3kir s ARG 25 CO 0.80 -0.10 0.00 0.66 -0.68 0.00 0.00 175.30 175.98 3kir n TYR 26 N 1.29 0.04 -3.00 -0.53 4.02 -1.26 -4.92 117.16 112.80 3kir n TYR 26 Ca -0.22 -0.08 -0.33 0.00 -0.01 0.00 0.00 57.90 57.26 3kir n TYR 26 Cb 0.56 -0.01 -0.06 0.00 -0.02 0.00 0.00 39.34 39.81 3kir n TYR 26 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 176.86 174.64 3kir s GLU 27 N -2.06 4.15 0.00 -0.72 8.01 -1.26 -3.43 118.70 123.39 3kir s GLU 27 Ca 0.00 0.89 0.00 0.00 0.01 0.00 0.00 54.97 55.87 3kir s GLU 27 Cb 0.00 -2.42 0.00 0.00 -4.31 0.00 0.00 34.13 27.40 3kir s GLU 27 CO 0.00 0.13 0.00 0.41 0.01 0.00 0.00 175.26 175.81 3kir n GLY 28 N -0.28 0.56 3.34 -1.39 0.00 -1.04 -4.93 105.19 101.45 3kir n GLY 28 Ca 0.04 -0.02 -0.36 0.00 0.00 0.00 0.00 46.02 45.68 3kir n GLY 28 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kir s GLN 29 N -0.17 3.34 0.12 1.61 -0.21 -1.22 -4.95 119.66 118.17 3kir s GLN 29 Ca 0.00 -0.67 -0.31 0.00 0.02 0.00 0.00 55.36 54.40 3kir s GLN 29 Cb 0.00 -3.17 -0.08 0.00 1.00 0.00 0.00 33.01 30.76 3kir s GLN 29 CO 0.00 -0.27 1.42 0.14 -2.12 0.00 0.00 175.29 174.46 3kir s VAL 30 N 1.50 3.22 0.32 1.09 -7.23 -1.26 -3.05 120.40 114.99 3kir s VAL 30 Ca 0.05 0.86 0.05 0.00 -1.81 0.00 0.00 61.98 61.13 3kir s VAL 30 Cb -0.15 -3.55 -0.06 0.00 0.56 0.00 0.00 36.38 33.17 3kir s VAL 30 CO -0.00 0.06 0.02 0.68 -0.31 0.00 0.00 175.10 175.55 3kir s VAL 31 N 1.21 1.36 0.24 1.32 -7.23 0.50 -4.99 120.40 112.79 3kir s VAL 31 Ca 0.66 -2.03 0.12 0.00 -1.81 0.00 0.00 61.98 58.91 3kir s VAL 31 Cb -0.38 -2.71 -0.05 0.00 0.56 0.00 0.00 36.38 33.81 3kir s VAL 31 CO 0.30 -0.09 -0.22 -0.13 -0.31 0.00 0.00 175.10 174.65 3kir s ARG 32 N -3.84 1.61 -0.00 4.82 0.52 -1.26 -1.78 118.95 119.01 3kir s ARG 32 Ca 0.34 -1.66 -0.32 0.00 -0.52 0.00 0.00 55.73 53.58 3kir s ARG 32 Cb 0.08 -1.81 -0.10 0.00 0.52 0.00 0.00 34.95 33.64 3kir s ARG 32 CO 0.14 0.36 1.92 0.00 0.02 0.00 0.00 175.30 177.75 3kir n ALA 33 N -0.21 1.35 0.00 2.13 0.00 -1.25 -1.89 120.51 120.64 3kir n ALA 33 Ca -0.08 0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.61 3kir n ALA 33 Cb 0.58 -2.60 0.00 0.00 0.00 0.00 0.00 19.45 17.44 3kir n ALA 33 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kir n GLY 34 N 4.44 3.51 3.63 0.00 0.00 -0.29 -4.92 105.19 111.56 3kir n GLY 34 Ca 0.21 -1.01 -0.59 0.00 0.00 0.00 0.00 46.02 44.63 3kir n GLY 34 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3kir n ASN 35 N 0.00 1.23 -4.72 1.61 4.13 -0.79 -4.50 115.26 112.22 3kir n ASN 35 Ca 0.00 1.14 -0.42 0.00 1.68 0.00 0.00 54.58 56.98 3kir n ASN 35 Cb 0.00 -1.03 -0.04 0.00 -1.54 0.00 0.00 39.78 37.17 3kir n ASN 35 CO 0.00 0.00 0.00 0.27 0.28 0.00 0.00 177.26 177.81 3kir s ILE 36 N 1.60 4.58 -0.11 2.41 -4.36 -1.26 -1.08 121.20 122.97 3kir s ILE 36 Ca 0.94 1.98 0.04 0.00 -0.26 0.00 0.00 60.65 63.35 3kir s ILE 36 Cb -1.20 -4.27 -0.24 0.00 1.25 0.00 0.00 42.46 38.01 3kir s ILE 36 CO 0.62 0.23 0.39 0.18 0.24 0.00 0.00 174.94 176.60 3kir n LEU 37 N 3.36 1.72 -3.77 0.37 4.77 0.38 -4.52 117.00 119.32 3kir n LEU 37 Ca 0.05 0.23 -0.13 0.00 -0.03 0.00 0.00 56.01 56.13 3kir n LEU 37 Cb 0.50 -0.44 -0.10 0.00 -2.33 0.00 0.00 43.42 41.05 3kir n LEU 37 CO 0.52 0.65 -0.01 -0.69 -1.33 0.00 0.00 177.39 176.53 3kir s VAL 38 N -2.56 0.01 -0.19 4.08 1.01 -0.26 -0.29 120.40 122.21 3kir s VAL 38 Ca -0.15 -0.10 -0.01 0.00 0.00 0.00 0.00 61.98 61.72 3kir s VAL 38 Cb 0.07 -0.48 0.01 0.00 0.00 0.00 0.00 36.38 35.98 3kir s VAL 38 CO 0.78 -0.06 -0.14 -0.13 0.00 0.00 0.00 175.10 175.55 3kir s ARG 39 N -0.14 3.15 0.13 2.72 1.81 0.18 -1.36 118.95 125.45 3kir s ARG 39 Ca -0.03 -0.75 -0.12 0.00 -1.72 0.00 0.00 55.73 53.11 3kir s ARG 39 Cb -0.03 -2.71 0.01 0.00 -0.45 0.00 0.00 34.95 31.77 3kir s ARG 39 CO 0.01 -0.16 0.31 1.14 -0.68 0.00 0.00 175.30 175.92 3kir s GLN 40 N 1.25 1.03 0.00 3.54 -2.07 -1.26 0.13 119.66 122.28 3kir s GLN 40 Ca 0.03 -0.92 0.00 0.00 -1.82 0.00 0.00 55.36 52.65 3kir s GLN 40 Cb -0.14 0.41 0.00 0.00 -1.09 0.00 0.00 33.01 32.19 3kir s GLN 40 CO -0.07 -0.38 0.02 0.54 -1.32 0.00 0.00 175.29 174.08 3kir n ARG 41 N -0.17 0.00 0.00 9.60 3.00 -1.26 -4.73 116.66 123.10 3kir n ARG 41 Ca -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.71 3kir n ARG 41 Cb 0.63 -0.46 0.00 0.00 0.00 0.00 0.00 32.46 32.63 3kir n ARG 41 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 3kir n GLY 42 N 2.43 -1.19 2.40 -0.13 0.00 -1.26 -4.70 105.19 102.74 3kir n GLY 42 Ca 0.00 -0.19 -0.19 0.00 0.00 0.00 0.00 46.02 45.64 3kir n GLY 42 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 3kir n THR 43 N 0.00 2.05 -0.33 2.61 5.66 -1.26 -4.72 114.28 118.29 3kir n THR 43 Ca 0.00 -4.09 0.08 0.00 -3.05 0.00 0.00 64.05 56.99 3kir n THR 43 Cb 0.00 -0.53 0.19 0.00 -1.55 0.00 0.00 70.33 68.43 3kir n THR 43 CO 0.00 0.00 0.00 0.03 -3.05 0.00 0.00 175.07 172.05 3kir h ARG 44 N 2.51 0.02 -6.68 1.09 3.08 -1.94 -3.38 114.38 109.08 3kir h ARG 44 Ca 0.20 -0.00 -0.68 0.00 0.07 0.00 0.00 59.98 59.56 3kir h ARG 44 Cb 1.23 -0.00 -0.22 0.00 0.08 0.00 0.00 29.97 31.06 3kir h ARG 44 CO 0.66 0.01 -0.82 -0.06 -1.07 0.00 0.00 179.97 178.69 3kir s PHE 45 N -6.15 2.49 0.04 3.04 0.40 -1.26 -4.55 117.98 111.99 3kir s PHE 45 Ca -0.14 -0.29 0.04 0.00 -0.60 0.00 0.00 56.93 55.93 3kir s PHE 45 Cb 0.26 -1.39 -0.04 0.00 0.51 0.00 0.00 43.02 42.36 3kir s PHE 45 CO 0.77 0.29 -0.03 0.15 0.70 0.00 0.00 175.22 177.09 3kir s LYS 46 N -1.70 2.56 0.04 0.44 1.02 0.34 -5.00 119.74 117.45 3kir s LYS 46 Ca 0.15 -0.76 -0.33 0.00 0.02 0.00 0.00 55.97 55.04 3kir s LYS 46 Cb -0.10 -2.53 -0.12 0.00 -0.52 0.00 0.00 37.83 34.55 3kir s LYS 46 CO 0.06 0.58 1.76 -2.30 -0.92 0.00 0.00 175.35 174.54 3kir n PRO 47 N 1.13 2.29 0.00 -1.68 -0.02 -1.26 -1.62 135.00 133.84 3kir n PRO 47 Ca -0.14 0.84 0.00 0.00 -2.02 0.00 0.00 63.50 62.18 3kir n PRO 47 Cb 0.52 -2.66 0.00 0.00 -0.02 0.00 0.00 33.50 31.34 3kir n PRO 47 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kir n GLY 48 N 4.01 2.24 3.70 -1.23 0.00 0.10 -4.76 105.19 109.25 3kir n GLY 48 Ca 0.20 -1.89 -0.42 0.00 0.00 0.00 0.00 46.02 43.90 3kir n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kir s LYS 49 N 3.77 4.37 -1.60 1.61 1.02 -1.26 -2.75 119.74 124.89 3kir s LYS 49 Ca 0.00 1.77 0.00 0.00 0.02 0.00 0.00 55.97 57.76 3kir s LYS 49 Cb 0.00 -3.48 0.00 0.00 -0.52 0.00 0.00 37.83 33.83 3kir s LYS 49 CO 0.00 -0.40 0.00 0.09 -0.92 0.00 0.00 175.35 174.12 3kir n ASN 50 N 4.76 -4.91 -3.98 2.83 3.02 -1.26 -0.94 115.26 114.77 3kir n ASN 50 Ca 0.11 0.24 -0.30 0.00 -0.03 0.00 0.00 54.58 54.59 3kir n ASN 50 Cb 0.46 -3.92 -0.16 0.00 -0.61 0.00 0.00 39.78 35.55 3kir n ASN 50 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 3kir s VAL 51 N -2.69 1.54 0.51 2.41 1.01 -1.11 -0.95 120.40 121.13 3kir s VAL 51 Ca 0.00 -0.86 0.05 0.00 0.00 0.00 0.00 61.98 61.17 3kir s VAL 51 Cb 0.00 -1.59 0.04 0.00 0.00 0.00 0.00 36.38 34.83 3kir s VAL 51 CO 0.00 0.22 0.71 -0.83 0.00 0.00 0.00 175.10 175.21 3kir s GLY 52 N 1.46 1.86 -0.15 4.51 0.00 -0.82 -3.85 107.32 110.33 3kir s GLY 52 Ca 0.00 -1.60 -0.04 0.00 0.00 0.00 0.00 44.72 43.09 3kir s GLY 52 CO -0.09 -1.31 0.16 -0.29 0.00 0.00 0.00 173.10 171.57 3kir s MET 53 N -4.61 0.09 1.00 2.90 1.75 -1.26 -1.91 119.30 117.26 3kir s MET 53 Ca 0.58 0.25 -0.16 0.00 -1.25 0.00 0.00 55.69 55.11 3kir s MET 53 Cb -0.09 -1.04 0.21 0.00 2.84 0.00 0.00 34.83 36.75 3kir s MET 53 CO 0.37 -0.53 1.28 0.20 -0.65 0.00 0.00 175.02 175.68 3kir s GLY 54 N 2.26 1.73 0.17 2.11 0.00 -0.32 -4.83 107.32 108.44 3kir s GLY 54 Ca 0.04 -1.12 0.03 0.00 0.00 0.00 0.00 44.72 43.67 3kir s GLY 54 CO -0.09 -0.35 0.84 0.54 0.00 0.00 0.00 173.10 174.04 3kir n ARG 55 N -3.94 -0.04 -1.24 2.90 1.74 -1.26 -0.32 116.66 114.50 3kir n ARG 55 Ca 0.14 0.79 -0.24 0.00 -0.77 0.00 0.00 57.85 57.77 3kir n ARG 55 Cb 0.59 -1.28 0.15 0.00 -1.02 0.00 0.00 32.46 30.90 3kir n ARG 55 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 3kir n ASP 56 N -4.57 4.75 -1.13 0.55 3.85 -1.26 -4.89 116.55 113.85 3kir n ASP 56 Ca 0.14 -3.70 -0.14 0.00 -0.71 0.00 0.00 54.79 50.38 3kir n ASP 56 Cb 0.46 -0.82 -0.05 0.00 -1.35 0.00 0.00 41.12 39.35 3kir n ASP 56 CO 0.00 0.00 0.00 0.49 -1.01 0.00 0.00 177.20 176.68 3kir n PHE 57 N -1.06 -0.09 -2.78 2.11 3.72 0.56 -4.70 117.46 115.22 3kir n PHE 57 Ca 0.56 0.00 -0.42 0.00 -0.05 0.00 0.00 57.45 57.54 3kir n PHE 57 Cb 1.25 -2.54 -0.03 0.00 -0.94 0.00 0.00 39.48 37.21 3kir n PHE 57 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 176.76 177.70 3kir s THR 58 N -2.54 4.89 -0.17 4.37 2.01 -1.23 -4.41 115.64 118.55 3kir s THR 58 Ca 0.00 1.90 -0.13 0.00 0.31 0.00 0.00 61.69 63.77 3kir s THR 58 Cb 0.00 -4.25 -0.05 0.00 0.01 0.00 0.00 72.50 68.21 3kir s THR 58 CO 0.00 0.13 0.25 -0.76 -0.69 0.00 0.00 174.62 173.55 3kir s LEU 59 N 1.29 4.23 0.04 4.42 1.43 -0.46 -1.18 118.68 128.44 3kir s LEU 59 Ca 0.47 0.42 -0.04 0.00 -1.03 0.00 0.00 54.13 53.96 3kir s LEU 59 Cb -0.19 -2.29 -0.02 0.00 0.03 0.00 0.00 46.19 43.71 3kir s LEU 59 CO 0.23 0.11 0.05 0.72 0.23 0.00 0.00 176.35 177.69 3kir s PHE 60 N 0.48 0.27 0.42 0.29 -0.12 -0.81 0.14 117.98 118.65 3kir s PHE 60 Ca 0.14 -0.61 -0.25 0.00 -0.05 0.00 0.00 56.93 56.15 3kir s PHE 60 Cb -0.12 -0.20 -0.08 0.00 -0.63 0.00 0.00 43.02 41.99 3kir s PHE 60 CO 0.02 -0.34 1.28 0.00 -0.05 0.00 0.00 175.22 176.14 3kir s ALA 61 N -2.64 3.19 -0.29 1.99 0.00 -0.25 -1.95 121.76 121.82 3kir s ALA 61 Ca -0.05 1.19 0.13 0.00 0.00 0.00 0.00 51.96 53.23 3kir s ALA 61 Cb -0.01 -3.47 -0.17 0.00 0.00 0.00 0.00 23.12 19.46 3kir s ALA 61 CO -0.05 -0.83 0.40 1.28 0.00 0.00 0.00 175.76 176.57 3kir n LEU 62 N -0.02 0.28 -3.69 0.00 4.77 -0.12 -1.13 117.00 117.09 3kir n LEU 62 Ca 0.05 -0.24 -0.12 0.00 -0.03 0.00 0.00 56.01 55.67 3kir n LEU 62 Cb 0.44 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.47 3kir n LEU 62 CO 0.54 0.07 0.12 0.68 -1.33 0.00 0.00 177.39 177.47 3kir s VAL 63 N -2.56 0.06 0.80 4.08 -7.23 -1.26 -4.77 120.40 109.52 3kir s VAL 63 Ca -0.00 -0.53 -0.13 0.00 -1.81 0.00 0.00 61.98 59.51 3kir s VAL 63 Cb 0.09 -0.96 0.08 0.00 0.56 0.00 0.00 36.38 36.14 3kir s VAL 63 CO 0.53 -0.29 1.16 -1.81 -0.31 0.00 0.00 175.10 174.37 3kir s ASP 64 N -2.07 3.87 0.00 4.85 1.11 -1.26 -3.95 116.67 119.22 3kir s ASP 64 Ca -0.05 2.18 0.00 0.00 0.18 0.00 0.00 52.55 54.87 3kir s ASP 64 Cb -0.01 -2.57 0.00 0.00 1.07 0.00 0.00 42.92 41.42 3kir s ASP 64 CO -0.03 -2.47 0.00 0.61 1.18 0.00 0.00 175.17 174.46 3kir n GLY 65 N -0.01 0.10 3.82 0.21 0.00 -0.74 -4.49 105.19 104.08 3kir n GLY 65 Ca 0.12 -1.57 -0.26 0.00 0.00 0.00 0.00 46.02 44.31 3kir n GLY 65 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kir s VAL 66 N -2.71 4.58 0.05 1.61 1.01 -0.36 -0.37 120.40 124.21 3kir s VAL 66 Ca 0.00 -1.05 -0.06 0.00 0.00 0.00 0.00 61.98 60.87 3kir s VAL 66 Cb 0.00 -3.35 -0.05 0.00 0.00 0.00 0.00 36.38 32.98 3kir s VAL 66 CO 0.00 -0.12 0.31 -0.69 0.00 0.00 0.00 175.10 174.60 3kir s VAL 67 N -1.77 5.24 -0.07 2.92 1.01 -1.17 0.15 120.40 126.72 3kir s VAL 67 Ca 0.31 0.14 -0.08 0.00 0.00 0.00 0.00 61.98 62.35 3kir s VAL 67 Cb -0.10 -3.60 0.02 0.00 0.00 0.00 0.00 36.38 32.70 3kir s VAL 67 CO 0.24 0.26 0.21 -1.83 0.00 0.00 0.00 175.10 173.98 3kir s GLU 68 N -2.05 0.30 -0.08 2.72 -1.05 0.08 -2.49 118.70 116.13 3kir s GLU 68 Ca 0.32 0.19 -0.01 0.00 -0.15 0.00 0.00 54.97 55.32 3kir s GLU 68 Cb -0.13 0.14 -0.03 0.00 -0.44 0.00 0.00 34.13 33.67 3kir s GLU 68 CO 0.19 -0.05 -0.02 -0.06 0.95 0.00 0.00 175.26 176.28 3kir s PHE 69 N -0.15 3.10 -0.04 4.83 0.40 -1.26 -1.04 117.98 123.82 3kir s PHE 69 Ca -0.03 0.14 -0.01 0.00 -0.60 0.00 0.00 56.93 56.44 3kir s PHE 69 Cb -0.02 -1.76 0.03 0.00 0.51 0.00 0.00 43.02 41.77 3kir s PHE 69 CO 0.01 0.43 0.03 -1.14 0.70 0.00 0.00 175.22 175.25 3kir s GLN 70 N -0.87 0.15 -0.44 0.44 0.74 0.37 -4.99 119.66 115.05 3kir s GLN 70 Ca 0.13 0.24 -0.17 0.00 0.05 0.00 0.00 55.36 55.61 3kir s GLN 70 Cb -0.11 -0.58 0.04 0.00 1.10 0.00 0.00 33.01 33.46 3kir s GLN 70 CO 0.02 -0.27 0.45 0.34 -0.55 0.00 0.00 175.29 175.28 3kir s ASP 71 N 1.79 6.18 -0.93 6.67 -1.08 -1.26 -0.31 116.67 127.74 3kir s ASP 71 Ca 0.01 -0.85 -0.00 0.00 -0.52 0.00 0.00 52.55 51.19 3kir s ASP 71 Cb -0.12 -2.22 0.33 0.00 -1.46 0.00 0.00 42.92 39.44 3kir s ASP 71 CO -0.03 -0.63 1.76 0.54 0.52 0.00 0.00 175.17 177.32 3kir n ARG 72 N 5.59 4.62 0.00 4.34 1.74 0.05 -5.02 116.66 127.97 3kir n ARG 72 Ca -0.08 -4.45 0.00 0.00 -0.77 0.00 0.00 57.85 52.54 3kir n ARG 72 Cb 0.46 -2.40 0.00 0.00 -1.02 0.00 0.00 32.46 29.50 3kir n ARG 72 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kir n GLY 73 N -0.19 1.55 0.76 -0.13 0.00 -1.26 0.62 105.19 106.55 3kir n GLY 73 Ca 0.47 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.45 3kir n GLY 73 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kir n ARG 74 N 9.64 0.30 -0.00 1.61 5.12 -1.26 -1.49 116.66 130.57 3kir n ARG 74 Ca 0.00 0.00 0.02 0.00 -1.93 0.00 0.00 57.85 55.94 3kir n ARG 74 Cb 0.00 -1.25 -0.03 0.00 -1.16 0.00 0.00 32.46 30.01 3kir n ARG 74 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98 3kir n LEU 75 N 0.61 0.06 0.00 0.55 4.77 0.20 -5.13 117.00 118.06 3kir n LEU 75 Ca 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 56.01 55.83 3kir n LEU 75 Cb 0.11 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.20 3kir n LEU 75 CO 0.00 0.02 0.00 0.61 -1.33 0.00 0.00 177.39 176.69 3kir n GLY 76 N 1.90 -0.15 3.14 -0.72 0.00 -0.55 -4.93 105.19 103.88 3kir n GLY 76 Ca -0.00 -2.26 -0.30 0.00 0.00 0.00 0.00 46.02 43.46 3kir n GLY 76 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kir s ARG 77 N -0.03 2.61 0.16 1.61 0.52 -1.26 -0.77 118.95 121.79 3kir s ARG 77 Ca 0.00 -0.72 0.10 0.00 -0.52 0.00 0.00 55.73 54.59 3kir s ARG 77 Cb 0.00 -2.05 -0.04 0.00 0.52 0.00 0.00 34.95 33.38 3kir s ARG 77 CO 0.00 0.08 -0.19 0.71 0.02 0.00 0.00 175.30 175.93 3kir s TYR 78 N 0.58 2.47 -0.11 -0.53 1.51 0.58 0.13 117.35 121.97 3kir s TYR 78 Ca -0.14 -0.29 -0.00 0.00 -1.01 0.00 0.00 57.07 55.62 3kir s TYR 78 Cb -0.17 -1.26 0.02 0.00 -0.11 0.00 0.00 41.96 40.45 3kir s TYR 78 CO 0.05 0.45 -0.07 0.08 -1.11 0.00 0.00 175.55 174.94 3kir s VAL 79 N -1.43 0.96 0.33 0.71 1.01 -0.64 -0.48 120.40 120.86 3kir s VAL 79 Ca 0.20 -0.25 0.10 0.00 0.00 0.00 0.00 61.98 62.03 3kir s VAL 79 Cb -0.09 -0.99 -0.06 0.00 0.00 0.00 0.00 36.38 35.24 3kir s VAL 79 CO 0.11 0.36 -0.12 -1.00 0.00 0.00 0.00 175.10 174.44 3kir s HIS 80 N 1.70 2.38 -0.36 5.22 0.09 -0.21 -0.72 115.29 123.39 3kir s HIS 80 Ca 0.04 -0.45 -0.02 0.00 -0.00 0.00 0.00 55.06 54.63 3kir s HIS 80 Cb -0.13 -1.27 0.08 0.00 -0.00 0.00 0.00 32.58 31.26 3kir s HIS 80 CO -0.08 0.62 0.11 0.08 -0.00 0.00 0.00 174.74 175.47 3kir s VAL 81 N -2.58 3.09 -0.55 -0.90 1.01 -0.12 -0.74 120.40 119.61 3kir s VAL 81 Ca 0.32 -1.80 -0.27 0.00 0.00 0.00 0.00 61.98 60.23 3kir s VAL 81 Cb 0.00 -2.99 0.03 0.00 0.00 0.00 0.00 36.38 33.42 3kir s VAL 81 CO 0.16 -0.44 1.10 -0.60 0.00 0.00 0.00 175.10 175.32 3kir s ARG 82 N 1.17 3.49 0.98 2.72 3.52 0.12 -4.66 118.95 126.29 3kir s ARG 82 Ca 0.03 0.15 -0.14 0.00 -0.13 0.00 0.00 55.73 55.64 3kir s ARG 82 Cb -0.21 -4.01 0.03 0.00 -1.56 0.00 0.00 34.95 29.21 3kir s ARG 82 CO -0.03 -1.56 0.25 -2.30 -0.81 0.00 0.00 175.30 170.84 3kir n PRO 83 N 8.03 -0.46 -2.75 5.12 -0.02 -1.26 -1.22 135.00 142.44 3kir n PRO 83 Ca 0.07 -0.10 -0.43 0.00 -2.02 0.00 0.00 63.50 61.02 3kir n PRO 83 Cb 0.49 -1.77 -0.03 0.00 -0.02 0.00 0.00 33.50 32.17 3kir n PRO 83 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3kir s LEU 84 N -0.43 4.02 0.00 2.45 1.02 -1.26 -4.70 118.68 119.78 3kir s LEU 84 Ca 0.55 1.02 0.31 0.00 0.02 0.00 0.00 54.13 56.04 3kir s LEU 84 Cb -0.19 -3.39 1.88 0.00 0.02 0.00 0.00 46.19 44.51 3kir s LEU 84 CO 0.68 -0.73 2.20 0.00 0.02 0.00 0.00 176.35 178.53