#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kir n PHE 2 N 0.00 0.00 0.00 2.03 7.35 -1.26 -4.68 117.46 120.90 3kir n PHE 2 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 3kir n PHE 2 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 3kir n PHE 2 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3kir n ALA 3 N -3.00 -2.51 -3.96 3.13 0.00 -1.24 -4.35 120.51 108.58 3kir n ALA 3 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.12 3kir n ALA 3 Cb 0.00 -0.45 -0.14 0.00 0.00 0.00 0.00 19.45 18.85 3kir n ALA 3 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 3kir s ILE 4 N -1.07 2.47 -0.09 0.00 1.01 -0.51 -2.43 121.20 120.58 3kir s ILE 4 Ca 0.00 -2.12 -0.06 0.00 0.00 0.00 0.00 60.65 58.46 3kir s ILE 4 Cb 0.00 -2.72 -0.04 0.00 0.01 0.00 0.00 42.46 39.71 3kir s ILE 4 CO 0.00 -0.49 0.16 0.54 0.00 0.00 0.00 174.94 175.15 3kir s VAL 5 N 0.99 5.47 -0.11 2.92 0.11 -0.43 -1.15 120.40 128.20 3kir s VAL 5 Ca 0.06 0.16 -0.13 0.00 -2.93 0.00 0.00 61.98 59.14 3kir s VAL 5 Cb -0.20 -3.45 -0.05 0.00 -1.53 0.00 0.00 36.38 31.16 3kir s VAL 5 CO -0.06 0.55 0.31 -0.75 -3.33 0.00 0.00 175.10 171.82 3kir s LYS 6 N -1.24 4.05 -0.28 1.54 2.20 -1.25 -0.99 119.74 123.76 3kir s LYS 6 Ca 0.18 0.17 -0.18 0.00 -0.36 0.00 0.00 55.97 55.78 3kir s LYS 6 Cb -0.12 -3.34 0.10 0.00 -1.51 0.00 0.00 37.83 32.96 3kir s LYS 6 CO 0.08 0.44 0.82 -0.08 -0.36 0.00 0.00 175.35 176.24 3kir s THR 7 N -0.16 0.00 -0.72 3.43 -1.32 0.37 -4.66 115.64 112.58 3kir s THR 7 Ca 0.19 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.67 3kir s THR 7 Cb -0.14 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.85 3kir s THR 7 CO 0.07 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 173.09 3kir n GLY 8 N 3.73 0.77 1.96 6.08 0.00 -1.26 -2.28 105.19 114.19 3kir n GLY 8 Ca -0.18 -0.71 0.00 0.00 0.00 0.00 0.00 46.02 45.13 3kir n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kir n GLY 9 N -1.92 0.45 3.06 -0.02 0.00 -1.26 -5.02 105.19 100.47 3kir n GLY 9 Ca -0.07 -0.57 -0.09 0.00 0.00 0.00 0.00 46.02 45.29 3kir n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kir s LYS 10 N -1.05 0.49 0.26 1.61 1.02 -0.97 -5.17 119.74 115.93 3kir s LYS 10 Ca 0.00 -0.84 0.09 0.00 0.02 0.00 0.00 55.97 55.24 3kir s LYS 10 Cb 0.00 0.18 -0.04 0.00 -0.52 0.00 0.00 37.83 37.45 3kir s LYS 10 CO 0.00 -0.10 0.04 -0.65 -0.92 0.00 0.00 175.35 173.72 3kir s GLN 11 N -2.56 2.45 -0.16 1.68 -0.21 -1.26 0.14 119.66 119.74 3kir s GLN 11 Ca -0.06 -1.31 -0.20 0.00 0.02 0.00 0.00 55.36 53.81 3kir s GLN 11 Cb -0.02 -2.27 0.05 0.00 1.00 0.00 0.00 33.01 31.77 3kir s GLN 11 CO -0.05 0.38 0.53 0.71 -2.12 0.00 0.00 175.29 174.75 3kir s TYR 12 N -2.23 -0.55 -0.83 0.91 2.02 -0.16 -4.95 117.35 111.55 3kir s TYR 12 Ca 0.31 1.25 -0.19 0.00 -0.37 0.00 0.00 57.07 58.08 3kir s TYR 12 Cb -0.07 0.22 0.13 0.00 -0.40 0.00 0.00 41.96 41.84 3kir s TYR 12 CO 0.21 -0.35 0.99 0.50 -1.57 0.00 0.00 175.55 175.33 3kir s ARG 13 N -0.15 3.45 0.14 -0.62 3.52 -1.26 -1.31 118.95 122.72 3kir s ARG 13 Ca -0.03 -1.66 -0.09 0.00 -0.13 0.00 0.00 55.73 53.82 3kir s ARG 13 Cb -0.03 -4.66 -0.06 0.00 -1.56 0.00 0.00 34.95 28.64 3kir s ARG 13 CO 0.03 -1.68 0.44 0.14 -0.81 0.00 0.00 175.30 173.42 3kir s VAL 14 N 2.54 5.06 0.32 7.11 -7.23 -1.02 -5.01 120.40 122.17 3kir s VAL 14 Ca 0.26 0.36 0.03 0.00 -1.81 0.00 0.00 61.98 60.82 3kir s VAL 14 Cb -0.10 -3.64 -0.01 0.00 0.56 0.00 0.00 36.38 33.19 3kir s VAL 14 CO -0.04 0.12 0.10 -0.62 -0.31 0.00 0.00 175.10 174.34 3kir n GLU 15 N 0.39 0.72 0.00 4.82 1.02 -1.26 -4.25 120.64 122.08 3kir n GLU 15 Ca -0.04 -2.68 0.00 0.00 -0.02 0.00 0.00 57.16 54.42 3kir n GLU 15 Cb 0.52 1.35 0.00 0.00 -0.02 0.00 0.00 31.44 33.29 3kir n GLU 15 CO 0.00 0.00 0.00 -2.30 1.18 0.00 0.00 177.13 176.01 3kir n PRO 16 N -0.74 0.00 -4.20 3.49 -0.02 -1.26 -4.40 135.00 127.87 3kir n PRO 16 Ca -0.06 0.00 -0.31 0.00 -2.02 0.00 0.00 63.50 61.10 3kir n PRO 16 Cb 0.47 -0.00 -0.16 0.00 -0.02 0.00 0.00 33.50 33.79 3kir n PRO 16 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 3kir s GLY 17 N 0.00 1.26 0.00 -1.23 0.00 -1.24 -3.96 107.32 102.15 3kir s GLY 17 Ca 0.00 -1.04 0.00 0.00 0.00 0.00 0.00 44.72 43.68 3kir s GLY 17 CO 0.00 0.32 0.00 1.47 0.00 0.00 0.00 173.10 174.89 3kir n LEU 18 N 4.55 0.00 -0.71 0.66 -0.00 -1.26 -4.91 117.00 115.33 3kir n LEU 18 Ca -0.19 0.00 0.02 0.00 -0.00 0.00 0.00 56.01 55.84 3kir n LEU 18 Cb 0.50 0.17 -0.01 0.00 -0.00 0.00 0.00 43.42 44.08 3kir n LEU 18 CO 0.24 -0.17 -0.09 1.17 -0.00 0.00 0.00 177.39 178.54 3kir n LYS 19 N -1.63 -0.52 0.00 1.47 3.00 -1.26 -4.74 118.16 114.48 3kir n LYS 19 Ca 0.00 0.42 0.00 0.00 -0.00 0.00 0.00 58.31 58.73 3kir n LYS 19 Cb 0.00 -1.01 0.00 0.00 0.00 0.00 0.00 35.03 34.02 3kir n LYS 19 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3kir n LEU 20 N -3.03 0.00 -4.99 3.14 4.32 -1.26 -4.80 117.00 110.38 3kir n LEU 20 Ca -0.01 0.00 -0.18 0.00 -0.02 0.00 0.00 56.01 55.80 3kir n LEU 20 Cb 0.10 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 41.90 3kir n LEU 20 CO 0.00 0.00 0.11 -0.13 -1.22 0.00 0.00 177.39 176.16 3kir s ARG 21 N 4.26 2.86 -0.04 3.23 3.00 -1.26 -3.07 118.95 127.93 3kir s ARG 21 Ca 0.00 -1.22 0.02 0.00 0.00 0.00 0.00 55.73 54.53 3kir s ARG 21 Cb 0.00 -2.73 0.05 0.00 0.00 0.00 0.00 34.95 32.27 3kir s ARG 21 CO 0.00 -0.18 0.91 1.33 0.00 0.00 0.00 175.30 177.36 3kir n VAL 22 N -1.77 0.00 -0.23 3.52 0.24 -1.17 -4.91 118.33 114.01 3kir n VAL 22 Ca 0.06 -0.13 0.01 0.00 -2.04 0.00 0.00 64.34 62.24 3kir n VAL 22 Cb 0.59 0.49 -0.00 0.00 -1.47 0.00 0.00 33.84 33.45 3kir n VAL 22 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 3kir n GLU 23 N -0.20 -0.58 -1.62 7.34 -0.58 -1.26 -4.65 120.64 119.09 3kir n GLU 23 Ca -0.22 0.46 -0.47 0.00 -0.42 0.00 0.00 57.16 56.51 3kir n GLU 23 Cb 0.65 -0.59 -0.03 0.00 -0.57 0.00 0.00 31.44 30.89 3kir n GLU 23 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3kir n LYS 24 N -1.89 1.55 -4.09 3.49 4.76 -1.25 -3.93 118.16 116.81 3kir n LYS 24 Ca -0.00 0.55 -0.31 0.00 -2.87 0.00 0.00 58.31 55.67 3kir n LYS 24 Cb 0.08 -2.10 -0.16 0.00 -1.84 0.00 0.00 35.03 31.01 3kir n LYS 24 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3kir s LEU 25 N 0.37 1.86 -1.18 -0.35 1.43 -1.26 -5.00 118.68 114.55 3kir s LEU 25 Ca 0.69 -0.55 -0.23 0.00 -1.03 0.00 0.00 54.13 53.01 3kir s LEU 25 Cb -0.75 -1.29 -0.10 0.00 0.03 0.00 0.00 46.19 44.08 3kir s LEU 25 CO 0.52 -0.03 1.95 -0.67 0.23 0.00 0.00 176.35 178.35 3kir n ASP 26 N 4.68 2.96 -3.44 2.29 2.03 -1.26 -4.72 116.55 119.09 3kir n ASP 26 Ca -0.19 -2.69 -0.06 0.00 0.52 0.00 0.00 54.79 52.38 3kir n ASP 26 Cb 0.50 -1.73 -0.07 0.00 -0.72 0.00 0.00 41.12 39.10 3kir n ASP 26 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3kir s ALA 27 N 11.39 -1.36 0.45 -1.67 0.00 -1.26 -5.16 121.76 124.15 3kir s ALA 27 Ca 0.69 1.35 -0.09 0.00 0.00 0.00 0.00 51.96 53.92 3kir s ALA 27 Cb -0.01 -1.65 -0.08 0.00 0.00 0.00 0.00 23.12 21.39 3kir s ALA 27 CO 0.14 -1.09 -0.33 0.39 0.00 0.00 0.00 175.76 174.87 3kir n GLU 28 N 5.39 0.00 0.00 0.00 1.02 -1.26 -4.86 120.64 120.92 3kir n GLU 28 Ca -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.09 3kir n GLU 28 Cb 0.50 -0.51 0.00 0.00 -0.02 0.00 0.00 31.44 31.41 3kir n GLU 28 CO 0.00 0.00 0.00 -0.35 1.18 0.00 0.00 177.13 177.96 3kir n PRO 29 N 1.15 0.00 -0.02 3.49 -0.04 -1.26 -3.42 135.00 134.90 3kir n PRO 29 Ca 0.00 0.88 0.13 0.00 -0.04 0.00 0.00 63.50 64.47 3kir n PRO 29 Cb 0.27 -1.37 0.26 0.00 -0.04 0.00 0.00 33.50 32.62 3kir n PRO 29 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kir n GLY 30 N -1.00 0.70 0.35 0.55 0.00 -1.26 -3.94 105.19 100.59 3kir n GLY 30 Ca 0.00 -0.60 -0.03 0.00 0.00 0.00 0.00 46.02 45.38 3kir n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kir n ALA 31 N 0.93 -0.58 -2.49 4.61 0.00 -1.22 -4.58 120.51 117.18 3kir n ALA 31 Ca 0.16 -0.17 -0.25 0.00 0.00 0.00 0.00 53.44 53.18 3kir n ALA 31 Cb 0.51 -0.02 -0.13 0.00 0.00 0.00 0.00 19.45 19.81 3kir n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3kir s THR 32 N -1.12 1.78 -0.01 0.00 2.01 -1.26 -2.51 115.64 114.53 3kir s THR 32 Ca 0.07 -1.45 0.00 0.00 0.31 0.00 0.00 61.69 60.63 3kir s THR 32 Cb -0.01 -1.59 0.01 0.00 0.01 0.00 0.00 72.50 70.92 3kir s THR 32 CO 0.06 0.07 -0.00 0.68 -0.69 0.00 0.00 174.62 174.74 3kir s VAL 33 N -1.01 0.10 -0.19 3.82 -7.23 0.29 -4.98 120.40 111.20 3kir s VAL 33 Ca 0.08 0.03 -0.14 0.00 -1.81 0.00 0.00 61.98 60.14 3kir s VAL 33 Cb -0.10 -0.15 -0.04 0.00 0.56 0.00 0.00 36.38 36.65 3kir s VAL 33 CO 0.03 0.08 0.31 -0.70 -0.31 0.00 0.00 175.10 174.51 3kir s GLU 34 N 0.48 4.19 -1.24 4.82 2.12 -1.26 -0.90 118.70 126.91 3kir s GLU 34 Ca -0.04 0.07 -0.10 0.00 0.36 0.00 0.00 54.97 55.25 3kir s GLU 34 Cb -0.07 -3.49 0.18 0.00 0.26 0.00 0.00 34.13 31.01 3kir s GLU 34 CO -0.01 0.09 1.70 1.28 -0.54 0.00 0.00 175.26 177.79 3kir n LEU 35 N 4.07 6.19 -0.10 2.70 7.99 0.90 -4.79 117.00 133.96 3kir n LEU 35 Ca -0.11 -4.64 0.26 0.00 -0.01 0.00 0.00 56.01 51.51 3kir n LEU 35 Cb 0.52 -1.51 0.61 0.00 -0.11 0.00 0.00 43.42 42.92 3kir n LEU 35 CO 0.39 1.21 1.24 1.55 -1.51 0.00 0.00 177.39 180.27 3kir h PRO 36 N 6.15 0.00 -6.18 3.23 0.13 -1.89 -3.27 132.00 130.16 3kir h PRO 36 Ca 0.35 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.92 3kir h PRO 36 Cb 0.70 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.80 3kir h PRO 36 CO 1.48 0.00 0.94 0.14 -0.23 0.00 0.00 178.00 180.33 3kir s VAL 37 N -4.55 4.10 -0.28 1.56 -7.23 -1.26 -4.73 120.40 108.02 3kir s VAL 37 Ca -0.04 1.34 -0.23 0.00 -1.81 0.00 0.00 61.98 61.25 3kir s VAL 37 Cb 0.15 -3.86 0.10 0.00 0.56 0.00 0.00 36.38 33.33 3kir s VAL 37 CO 0.53 -0.11 0.87 -0.22 -0.31 0.00 0.00 175.10 175.86 3kir s LEU 38 N 3.58 -0.63 -0.03 1.32 0.20 -1.26 -3.78 118.68 118.09 3kir s LEU 38 Ca 0.59 1.15 -0.01 0.00 0.69 0.00 0.00 54.13 56.55 3kir s LEU 38 Cb -0.25 2.13 0.03 0.00 -0.43 0.00 0.00 46.19 47.67 3kir s LEU 38 CO 0.18 -0.19 0.05 -0.76 -0.29 0.00 0.00 176.35 175.35 3kir s LEU 39 N 0.60 1.20 0.05 -0.68 2.01 -0.30 -1.96 118.68 119.59 3kir s LEU 39 Ca -0.01 0.10 0.00 0.00 0.01 0.00 0.00 54.13 54.23 3kir s LEU 39 Cb -0.05 0.06 0.00 0.00 0.01 0.00 0.00 46.19 46.21 3kir s LEU 39 CO -0.07 -0.10 0.00 0.18 1.01 0.00 0.00 176.35 177.37 3kir n LEU 40 N 3.92 -0.14 0.00 1.79 7.99 -1.25 -1.43 117.00 127.88 3kir n LEU 40 Ca -0.24 0.24 -0.06 0.00 -0.01 0.00 0.00 56.01 55.94 3kir n LEU 40 Cb 0.53 0.63 -0.02 0.00 -0.11 0.00 0.00 43.42 44.45 3kir n LEU 40 CO 0.22 -0.07 -0.03 0.61 -1.51 0.00 0.00 177.39 176.61 3kir n GLY 41 N -1.61 3.78 0.11 -0.72 0.00 -1.26 -3.63 105.19 101.86 3kir n GLY 41 Ca -0.00 -1.80 0.13 0.00 0.00 0.00 0.00 46.02 44.35 3kir n GLY 41 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 3kir h GLY 42 N 0.51 0.00 -4.71 -0.02 0.00 -1.89 -3.34 103.07 93.63 3kir h GLY 42 Ca -0.07 0.00 -0.57 0.00 0.00 0.00 0.00 47.33 46.69 3kir h GLY 42 CO 0.10 0.00 -0.77 1.18 0.00 0.00 0.00 176.54 177.06 3kir n GLU 43 N -2.34 3.16 -3.39 4.80 -0.58 -1.26 -4.94 120.64 116.10 3kir n GLU 43 Ca 0.05 -4.44 -0.18 0.00 -0.42 0.00 0.00 57.16 52.17 3kir n GLU 43 Cb 0.44 -2.15 0.01 0.00 -0.57 0.00 0.00 31.44 29.17 3kir n GLU 43 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3kir n LYS 44 N -0.39 -1.70 -0.02 3.49 5.02 -1.25 -4.94 118.16 118.36 3kir n LYS 44 Ca 0.35 1.32 -0.21 0.00 -2.02 0.00 0.00 58.31 57.75 3kir n LYS 44 Cb 0.63 -3.71 -0.14 0.00 -0.02 0.00 0.00 35.03 31.80 3kir n LYS 44 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 3kir n THR 45 N -1.51 1.73 -0.96 -0.18 -1.04 -1.26 -4.89 114.28 106.15 3kir n THR 45 Ca -0.12 -0.64 0.08 0.00 -2.04 0.00 0.00 64.05 61.33 3kir n THR 45 Cb 0.60 -1.67 -0.02 0.00 -1.82 0.00 0.00 70.33 67.43 3kir n THR 45 CO 0.00 0.00 0.00 0.55 -0.64 0.00 0.00 175.07 174.98 3kir n VAL 46 N -3.44 0.00 -3.64 12.58 3.14 -1.26 -4.72 118.33 120.99 3kir n VAL 46 Ca -0.34 0.00 -0.28 0.00 -2.96 0.00 0.00 64.34 60.75 3kir n VAL 46 Cb 1.04 -0.20 -0.12 0.00 -1.06 0.00 0.00 33.84 33.50 3kir n VAL 46 CO 0.00 0.00 0.00 0.68 -6.46 0.00 0.00 176.83 171.05 3kir s VAL 47 N -1.34 1.32 0.23 1.55 -7.23 -1.26 -3.81 120.40 109.85 3kir s VAL 47 Ca 0.00 -2.91 0.19 0.00 -1.81 0.00 0.00 61.98 57.46 3kir s VAL 47 Cb 0.00 -1.90 0.29 0.00 0.56 0.00 0.00 36.38 35.33 3kir s VAL 47 CO 0.00 -1.03 0.72 0.61 -0.31 0.00 0.00 175.10 175.09 3kir n GLY 48 N 3.02 -0.43 0.00 2.32 0.00 -1.26 -4.34 105.19 104.50 3kir n GLY 48 Ca 0.18 0.34 0.00 0.00 0.00 0.00 0.00 46.02 46.53 3kir n GLY 48 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3kir n THR 49 N -3.22 0.00 0.00 2.61 -2.24 -1.26 -5.08 114.28 105.09 3kir n THR 49 Ca 0.20 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.98 3kir n THR 49 Cb 0.84 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 69.07 3kir n THR 49 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 3kir n PRO 50 N 0.00 0.00 -2.44 -0.78 -0.02 -1.26 -4.76 135.00 125.74 3kir n PRO 50 Ca 0.00 0.47 -0.23 0.00 -2.02 0.00 0.00 63.50 61.72 3kir n PRO 50 Cb 0.00 -1.02 0.12 0.00 -0.02 0.00 0.00 33.50 32.58 3kir n PRO 50 CO 0.00 0.00 0.00 0.28 1.98 0.00 0.00 175.50 177.76 3kir n VAL 51 N -1.04 0.00 -3.76 -1.45 0.31 -1.26 -4.78 118.33 106.35 3kir n VAL 51 Ca 0.00 -1.47 -0.34 0.00 -0.01 0.00 0.00 64.34 62.51 3kir n VAL 51 Cb 0.00 -0.97 -0.10 0.00 -0.91 0.00 0.00 33.84 31.87 3kir n VAL 51 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3kir s VAL 52 N -3.07 3.60 0.00 2.52 0.11 -0.83 -4.41 120.40 118.32 3kir s VAL 52 Ca 0.65 -3.43 0.00 0.00 -2.93 0.00 0.00 61.98 56.27 3kir s VAL 52 Cb -0.03 -3.33 0.00 0.00 -1.53 0.00 0.00 36.38 31.48 3kir s VAL 52 CO 0.43 -0.94 0.00 -0.62 -3.33 0.00 0.00 175.10 170.65 3kir n GLU 53 N 2.92 0.00 -1.88 1.54 1.02 -1.26 -3.09 120.64 119.89 3kir n GLU 53 Ca 0.13 0.00 -0.22 0.00 -0.02 0.00 0.00 57.16 57.04 3kir n GLU 53 Cb 0.36 0.00 -0.07 0.00 -0.02 0.00 0.00 31.44 31.71 3kir n GLU 53 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3kir s GLY 54 N 0.00 -0.29 0.00 0.62 0.00 -1.26 -4.78 107.32 101.61 3kir s GLY 54 Ca 0.00 -1.64 0.00 0.00 0.00 0.00 0.00 44.72 43.08 3kir s GLY 54 CO 0.00 3.82 0.00 0.00 0.00 0.00 0.00 173.10 176.92 3kir n ALA 55 N 16.22 0.00 0.00 3.20 0.00 -1.18 -4.75 120.51 134.00 3kir n ALA 55 Ca 0.43 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.87 3kir n ALA 55 Cb 0.46 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.91 3kir n ALA 55 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3kir n SER 56 N 0.00 0.00 -4.47 0.00 3.41 -1.14 -4.86 113.62 106.56 3kir n SER 56 Ca 0.00 0.00 -0.33 0.00 -0.26 0.00 0.00 58.87 58.28 3kir n SER 56 Cb 0.00 0.00 -0.13 0.00 -0.26 0.00 0.00 64.21 63.82 3kir n SER 56 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 3kir s VAL 57 N -2.00 3.70 -0.24 -3.33 0.11 -1.23 -3.28 120.40 114.12 3kir s VAL 57 Ca 0.00 -0.43 -0.21 0.00 -2.93 0.00 0.00 61.98 58.41 3kir s VAL 57 Cb 0.00 -2.60 -0.02 0.00 -1.53 0.00 0.00 36.38 32.23 3kir s VAL 57 CO 0.00 0.50 0.66 -0.69 -3.33 0.00 0.00 175.10 172.24 3kir s VAL 58 N 0.32 4.97 0.02 2.04 1.01 -0.14 -0.07 120.40 128.56 3kir s VAL 58 Ca -0.05 1.21 0.04 0.00 0.00 0.00 0.00 61.98 63.18 3kir s VAL 58 Cb -0.14 -3.96 -0.02 0.00 0.00 0.00 0.00 36.38 32.25 3kir s VAL 58 CO 0.04 0.04 -0.14 0.00 0.00 0.00 0.00 175.10 175.04 3kir s ALA 59 N 2.38 1.13 -0.21 5.51 0.00 -0.08 0.14 121.76 130.63 3kir s ALA 59 Ca 0.28 -0.71 -0.06 0.00 0.00 0.00 0.00 51.96 51.46 3kir s ALA 59 Cb -0.16 -0.22 -0.03 0.00 0.00 0.00 0.00 23.12 22.71 3kir s ALA 59 CO 0.09 0.24 0.04 -2.00 0.00 0.00 0.00 175.76 174.13 3kir s GLU 60 N -0.79 3.72 -0.35 0.00 2.12 0.49 -0.55 118.70 123.35 3kir s GLU 60 Ca 0.03 -0.46 -0.29 0.00 0.36 0.00 0.00 54.97 54.61 3kir s GLU 60 Cb -0.07 -3.20 -0.00 0.00 0.26 0.00 0.00 34.13 31.12 3kir s GLU 60 CO 0.00 0.00 1.48 0.54 -0.54 0.00 0.00 175.26 176.75 3kir s VAL 61 N 1.08 3.85 -0.24 3.70 0.11 -1.04 -1.07 120.40 126.78 3kir s VAL 61 Ca 0.03 0.91 0.28 0.00 -2.93 0.00 0.00 61.98 60.27 3kir s VAL 61 Cb -0.14 -4.03 0.34 0.00 -1.53 0.00 0.00 36.38 31.01 3kir s VAL 61 CO 0.03 -0.58 1.81 -0.07 -3.33 0.00 0.00 175.10 172.96 3kir h LEU 62 N 12.07 0.00 0.00 2.54 -0.00 -0.80 -3.35 115.31 125.77 3kir h LEU 62 Ca -0.29 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.59 3kir h LEU 62 Cb 1.12 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.78 3kir h LEU 62 CO 1.05 0.00 0.00 0.61 -0.00 0.00 0.00 178.44 180.10 3kir n GLY 63 N 0.45 1.12 0.00 0.83 0.00 -1.20 -4.91 105.19 101.47 3kir n GLY 63 Ca 0.02 -1.67 0.00 0.00 0.00 0.00 0.00 46.02 44.37 3kir n GLY 63 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3kir n HIS 64 N -1.66 -1.00 -1.47 1.61 8.25 -1.26 -0.58 115.22 119.11 3kir n HIS 64 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 3kir n HIS 64 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 3kir n HIS 64 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kir n GLY 65 N 5.00 -2.07 3.03 -1.41 0.00 -1.07 -4.82 105.19 103.86 3kir n GLY 65 Ca 0.00 -1.21 -0.28 0.00 0.00 0.00 0.00 46.02 44.53 3kir n GLY 65 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kir s ARG 66 N -1.82 2.09 0.88 1.61 0.52 -1.26 -2.12 118.95 118.86 3kir s ARG 66 Ca 0.00 -0.51 -0.11 0.00 -0.52 0.00 0.00 55.73 54.59 3kir s ARG 66 Cb 0.00 -1.82 0.12 0.00 0.52 0.00 0.00 34.95 33.77 3kir s ARG 66 CO 0.00 -0.09 1.09 0.20 0.02 0.00 0.00 175.30 176.53 3kir s GLY 67 N 1.07 1.64 0.13 -3.53 0.00 0.31 -4.92 107.32 102.02 3kir s GLY 67 Ca -0.05 0.12 -0.35 0.00 0.00 0.00 0.00 44.72 44.44 3kir s GLY 67 CO -0.02 0.57 1.20 1.17 0.00 0.00 0.00 173.10 176.02 3kir n LYS 68 N -3.90 1.05 -2.06 2.90 3.00 -1.26 -4.45 118.16 113.44 3kir n LYS 68 Ca 0.08 0.37 -0.42 0.00 -0.00 0.00 0.00 58.31 58.35 3kir n LYS 68 Cb 0.54 -1.91 -0.03 0.00 0.00 0.00 0.00 35.03 33.63 3kir n LYS 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 3kir s LYS 69 N -0.05 4.29 -0.10 1.64 2.20 -1.26 -4.72 119.74 121.73 3kir s LYS 69 Ca 0.78 2.24 -0.00 0.00 -0.36 0.00 0.00 55.97 58.63 3kir s LYS 69 Cb -0.92 -3.15 -0.03 0.00 -1.51 0.00 0.00 37.83 32.22 3kir s LYS 69 CO 0.51 -0.42 -0.07 0.42 -0.36 0.00 0.00 175.35 175.42 3kir s ILE 70 N 0.35 3.65 -0.52 5.43 1.01 0.32 -4.96 121.20 126.48 3kir s ILE 70 Ca 0.61 -0.48 -0.19 0.00 0.00 0.00 0.00 60.65 60.60 3kir s ILE 70 Cb -0.41 -2.52 0.07 0.00 0.01 0.00 0.00 42.46 39.61 3kir s ILE 70 CO 0.39 0.56 0.63 -0.76 0.00 0.00 0.00 174.94 175.76 3kir s LEU 71 N -0.35 5.10 -0.59 2.97 1.43 -1.26 -1.34 118.68 124.64 3kir s LEU 71 Ca 0.05 -1.06 -0.18 0.00 -1.03 0.00 0.00 54.13 51.92 3kir s LEU 71 Cb -0.12 -2.40 0.12 0.00 0.03 0.00 0.00 46.19 43.82 3kir s LEU 71 CO 0.02 -0.93 0.64 0.68 0.23 0.00 0.00 176.35 176.99 3kir s VAL 72 N 2.60 5.00 0.09 -1.59 -7.23 0.22 -4.96 120.40 114.54 3kir s VAL 72 Ca 0.14 -1.27 0.06 0.00 -1.81 0.00 0.00 61.98 59.09 3kir s VAL 72 Cb -0.21 -4.44 -0.04 0.00 0.56 0.00 0.00 36.38 32.25 3kir s VAL 72 CO 0.10 -1.04 -0.05 -0.94 -0.31 0.00 0.00 175.10 172.87 3kir s SER 73 N 3.54 4.73 0.12 4.85 1.04 -1.26 -1.42 113.70 125.30 3kir s SER 73 Ca 0.09 -0.27 0.09 0.00 0.48 0.00 0.00 55.95 56.35 3kir s SER 73 Cb -0.25 -1.03 -0.04 0.00 0.10 0.00 0.00 66.02 64.80 3kir s SER 73 CO 0.04 0.18 -0.23 -0.54 0.98 0.00 0.00 173.24 173.67 3kir s LYS 74 N -2.23 1.25 -0.17 4.02 1.02 -0.03 -4.98 119.74 118.62 3kir s LYS 74 Ca 0.23 -1.26 -0.09 0.00 0.02 0.00 0.00 55.97 54.88 3kir s LYS 74 Cb -0.11 -1.60 0.06 0.00 -0.52 0.00 0.00 37.83 35.66 3kir s LYS 74 CO 0.16 0.37 0.41 0.12 -0.92 0.00 0.00 175.35 175.48 3kir s PHE 75 N -1.19 -0.63 -0.20 3.18 2.19 -1.26 -2.04 117.98 118.04 3kir s PHE 75 Ca 0.10 1.31 0.01 0.00 0.33 0.00 0.00 56.93 58.69 3kir s PHE 75 Cb -0.10 0.26 0.03 0.00 -1.31 0.00 0.00 43.02 41.90 3kir s PHE 75 CO 0.05 -0.37 -0.18 0.15 1.83 0.00 0.00 175.22 176.71 3kir s LYS 76 N 1.64 2.82 1.00 10.12 1.02 -0.24 -5.03 119.74 131.06 3kir s LYS 76 Ca -0.08 -0.95 -0.12 0.00 0.02 0.00 0.00 55.97 54.84 3kir s LYS 76 Cb -0.09 -2.65 0.13 0.00 -0.52 0.00 0.00 37.83 34.69 3kir s LYS 76 CO -0.13 -0.29 0.72 0.00 -0.92 0.00 0.00 175.35 174.73 3kir n ALA 77 N 4.58 -2.20 -3.54 5.17 0.00 -1.26 -3.53 120.51 119.73 3kir n ALA 77 Ca -0.19 -0.77 -0.29 0.00 0.00 0.00 0.00 53.44 52.19 3kir n ALA 77 Cb 0.48 -1.94 -0.05 0.00 0.00 0.00 0.00 19.45 17.94 3kir n ALA 77 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3kir n LYS 78 N -3.20 -0.83 0.00 0.00 5.02 -1.26 -4.56 118.16 113.34 3kir n LYS 78 Ca 0.07 0.09 0.00 0.00 -2.02 0.00 0.00 58.31 56.46 3kir n LYS 78 Cb 0.54 -3.19 0.00 0.00 -0.02 0.00 0.00 35.03 32.36 3kir n LYS 78 CO 0.00 0.00 0.00 1.55 -0.52 0.00 0.00 177.40 178.43 3kir n VAL 79 N -2.89 0.00 -3.76 -0.18 3.14 -1.24 -5.03 118.33 108.37 3kir n VAL 79 Ca 0.08 0.00 -0.25 0.00 -2.96 0.00 0.00 64.34 61.21 3kir n VAL 79 Cb 0.30 0.27 0.04 0.00 -1.06 0.00 0.00 33.84 33.39 3kir n VAL 79 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3kir n GLN 80 N 0.00 -5.55 -3.97 1.45 1.13 -1.26 -4.96 117.38 104.22 3kir n GLN 80 Ca 0.00 0.64 -0.34 0.00 -1.94 0.00 0.00 57.00 55.37 3kir n GLN 80 Cb 0.43 -5.41 -0.14 0.00 0.11 0.00 0.00 30.24 25.23 3kir n GLN 80 CO 0.00 0.00 0.00 -0.47 -1.44 0.00 0.00 177.06 175.15 3kir s TYR 81 N -3.47 3.36 0.04 1.08 6.14 -1.23 -5.04 117.35 118.22 3kir s TYR 81 Ca 0.32 -2.22 0.04 0.00 0.64 0.00 0.00 57.07 55.85 3kir s TYR 81 Cb -0.16 -2.25 -0.02 0.00 0.42 0.00 0.00 41.96 39.96 3kir s TYR 81 CO 0.81 -0.86 -0.13 1.03 0.64 0.00 0.00 175.55 177.03 3kir s ARG 82 N 1.14 0.85 -0.17 4.97 3.00 -1.26 -1.08 118.95 126.41 3kir s ARG 82 Ca -0.03 -0.74 -0.07 0.00 0.00 0.00 0.00 55.73 54.88 3kir s ARG 82 Cb -0.20 -0.84 0.07 0.00 0.00 0.00 0.00 34.95 33.99 3kir s ARG 82 CO -0.04 0.20 0.37 1.03 0.00 0.00 0.00 175.30 176.87 3kir s ARG 83 N -1.18 0.30 -0.18 3.54 1.81 -0.87 -4.98 118.95 117.40 3kir s ARG 83 Ca 0.00 0.86 -0.02 0.00 -1.72 0.00 0.00 55.73 54.85 3kir s ARG 83 Cb -0.08 0.11 -0.01 0.00 -0.45 0.00 0.00 34.95 34.52 3kir s ARG 83 CO 0.01 -0.22 -0.08 0.21 -0.68 0.00 0.00 175.30 174.54 3kir s LYS 84 N 2.07 3.42 -0.09 3.54 2.20 -1.26 -0.85 119.74 128.77 3kir s LYS 84 Ca -0.04 -0.63 0.02 0.00 -0.36 0.00 0.00 55.97 54.95 3kir s LYS 84 Cb -0.11 -2.85 0.01 0.00 -1.51 0.00 0.00 37.83 33.37 3kir s LYS 84 CO -0.12 0.01 -0.14 0.21 -0.36 0.00 0.00 175.35 174.95 3kir s LYS 85 N 0.91 2.03 -0.24 4.03 2.47 -0.51 -5.01 119.74 123.42 3kir s LYS 85 Ca -0.02 -0.51 -0.15 0.00 -1.56 0.00 0.00 55.97 53.74 3kir s LYS 85 Cb -0.15 -1.69 -0.04 0.00 -1.46 0.00 0.00 37.83 34.49 3kir s LYS 85 CO 0.00 -0.00 0.35 0.20 0.16 0.00 0.00 175.35 176.06 3kir s GLY 86 N 0.80 1.97 -0.07 5.54 0.00 -1.26 -0.61 107.32 113.69 3kir s GLY 86 Ca -0.11 -0.73 0.05 0.00 0.00 0.00 0.00 44.72 43.92 3kir s GLY 86 CO 0.02 0.84 -0.21 -1.58 0.00 0.00 0.00 173.10 172.17 3kir s HIS 87 N 1.67 2.12 -0.25 1.90 2.46 -0.45 -4.98 115.29 117.76 3kir s HIS 87 Ca 0.15 -0.71 -0.02 0.00 0.47 0.00 0.00 55.06 54.95 3kir s HIS 87 Cb -0.15 -1.42 0.08 0.00 -0.13 0.00 0.00 32.58 30.96 3kir s HIS 87 CO 0.09 -0.26 0.07 1.03 -2.47 0.00 0.00 174.74 173.19 3kir s ARG 88 N 0.13 0.68 -0.02 2.88 0.52 -1.26 -0.52 118.95 121.36 3kir s ARG 88 Ca -0.09 -0.74 -0.30 0.00 -0.52 0.00 0.00 55.73 54.08 3kir s ARG 88 Cb -0.14 -1.98 -0.04 0.00 0.52 0.00 0.00 34.95 33.30 3kir s ARG 88 CO 0.05 -0.82 1.26 -0.65 0.02 0.00 0.00 175.30 175.15 3kir s GLN 89 N 1.76 4.35 0.36 3.54 -1.52 -1.26 -4.69 119.66 122.20 3kir s GLN 89 Ca 0.04 1.78 -0.24 0.00 -1.95 0.00 0.00 55.36 54.98 3kir s GLN 89 Cb -0.17 -3.52 -0.10 0.00 -0.22 0.00 0.00 33.01 29.00 3kir s GLN 89 CO -0.18 -0.45 0.94 -1.25 -0.25 0.00 0.00 175.29 174.11 3kir s PRO 90 N 2.03 4.47 0.18 2.91 0.04 -1.26 -0.53 135.00 142.84 3kir s PRO 90 Ca 0.59 1.26 0.04 0.00 0.04 0.00 0.00 61.00 62.93 3kir s PRO 90 Cb -0.28 -2.60 -0.01 0.00 0.04 0.00 0.00 34.50 31.65 3kir s PRO 90 CO 0.25 0.18 0.14 2.48 0.04 0.00 0.00 177.00 180.09 3kir n TYR 91 N 0.18 -0.39 -3.66 0.56 4.11 -0.90 -3.88 117.16 113.18 3kir n TYR 91 Ca 0.04 -1.46 -0.09 0.00 -0.00 0.00 0.00 57.90 56.38 3kir n TYR 91 Cb 0.51 0.14 -0.10 0.00 -0.00 0.00 0.00 39.34 39.90 3kir n TYR 91 CO 0.00 0.00 0.00 0.95 -0.00 0.00 0.00 176.86 177.81 3kir s THR 92 N -2.69 -0.60 0.13 -3.48 -4.23 -1.25 -2.58 115.64 100.94 3kir s THR 92 Ca 0.20 0.18 -0.30 0.00 -1.18 0.00 0.00 61.69 60.60 3kir s THR 92 Cb 0.01 -0.63 -0.06 0.00 1.34 0.00 0.00 72.50 73.15 3kir s THR 92 CO 0.14 0.08 1.00 -1.61 -0.54 0.00 0.00 174.62 173.69 3kir s GLU 93 N 2.55 4.67 0.34 3.99 2.02 0.26 -3.06 118.70 129.47 3kir s GLU 93 Ca -0.02 1.53 0.07 0.00 0.02 0.00 0.00 54.97 56.58 3kir s GLU 93 Cb -0.12 -3.34 -0.07 0.00 0.10 0.00 0.00 34.13 30.70 3kir s GLU 93 CO -0.12 0.18 -0.02 -0.51 0.02 0.00 0.00 175.26 174.81 3kir s LEU 94 N -0.13 2.60 -0.07 1.80 1.43 -1.18 -0.26 118.68 122.88 3kir s LEU 94 Ca 0.48 -1.29 -0.01 0.00 -1.03 0.00 0.00 54.13 52.28 3kir s LEU 94 Cb -0.25 -0.75 0.03 0.00 0.03 0.00 0.00 46.19 45.24 3kir s LEU 94 CO 0.31 -0.40 -0.00 -0.22 0.23 0.00 0.00 176.35 176.27 3kir s LEU 95 N -3.57 0.69 -0.07 1.79 0.20 -0.24 -4.22 118.68 113.25 3kir s LEU 95 Ca 0.33 -0.09 -0.30 0.00 0.69 0.00 0.00 54.13 54.76 3kir s LEU 95 Cb 0.06 -0.45 -0.03 0.00 -0.43 0.00 0.00 46.19 45.35 3kir s LEU 95 CO 0.16 -0.18 1.17 -0.63 -0.29 0.00 0.00 176.35 176.58 3kir s ILE 96 N 1.85 4.34 -0.13 6.68 -1.09 -1.26 -0.38 121.20 131.20 3kir s ILE 96 Ca 0.03 1.65 -0.08 0.00 -2.23 0.00 0.00 60.65 60.02 3kir s ILE 96 Cb -0.12 -4.06 -0.03 0.00 -1.58 0.00 0.00 42.46 36.67 3kir s ILE 96 CO -0.05 -0.01 -0.15 0.11 -1.23 0.00 0.00 174.94 173.61 3kir h LYS 97 N 7.46 0.00 -3.52 2.79 1.79 0.12 -3.28 116.57 121.92 3kir h LYS 97 Ca -0.33 0.00 -0.06 0.00 -2.18 0.00 0.00 60.65 58.08 3kir h LYS 97 Cb 1.15 0.00 -0.13 0.00 -1.58 0.00 0.00 32.23 31.68 3kir h LYS 97 CO 0.89 0.01 -0.15 -1.83 -1.08 0.00 0.00 179.45 177.29 3kir s GLU 98 N -2.13 1.08 -0.71 3.15 -1.05 -1.11 -4.80 118.70 113.13 3kir s GLU 98 Ca -0.13 -0.84 0.03 0.00 -0.15 0.00 0.00 54.97 53.88 3kir s GLU 98 Cb 0.02 0.44 0.34 0.00 -0.44 0.00 0.00 34.13 34.49 3kir s GLU 98 CO 0.19 -0.42 1.25 0.44 0.95 0.00 0.00 175.26 177.68 3kir n ILE 99 N -0.21 3.93 -2.11 1.83 -0.00 -1.26 -0.96 119.36 120.57 3kir n ILE 99 Ca -0.14 -5.61 -0.32 0.00 -0.00 0.00 0.00 62.75 56.68 3kir n ILE 99 Cb 0.63 -1.43 -0.04 0.00 -0.00 0.00 0.00 39.64 38.80 3kir n ILE 99 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 3kir s ARG 100 N -3.75 2.69 0.00 6.28 1.70 -1.21 -4.91 118.95 119.76 3kir s ARG 100 Ca 0.46 -0.12 0.00 0.00 -0.47 0.00 0.00 55.73 55.60 3kir s ARG 100 Cb 0.27 -4.87 0.00 0.00 -0.57 0.00 0.00 34.95 29.77 3kir s ARG 100 CO -0.15 -3.05 0.18 0.41 -1.08 0.00 0.00 175.30 171.61