#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kir n LEU 2 N 0.00 0.00 -4.32 4.03 7.94 -1.26 -4.97 117.00 118.42 3kir n LEU 2 Ca 0.00 0.00 -0.26 0.00 -1.11 0.00 0.00 56.01 54.64 3kir n LEU 2 Cb 0.00 0.00 -0.13 0.00 0.53 0.00 0.00 43.42 43.82 3kir n LEU 2 CO 0.00 0.00 -0.54 0.00 -1.11 0.00 0.00 177.39 175.74 3kir s MET 3 N 0.00 1.33 0.04 1.96 0.23 -1.26 -4.53 119.30 117.06 3kir s MET 3 Ca 0.00 -1.17 -0.37 0.00 -1.03 0.00 0.00 55.69 53.12 3kir s MET 3 Cb 0.00 -1.63 -0.16 0.00 -1.53 0.00 0.00 34.83 31.51 3kir s MET 3 CO 0.00 0.39 1.40 -0.35 -2.03 0.00 0.00 175.02 174.43 3kir n PRO 4 N 1.25 1.17 0.17 3.16 -0.04 -1.26 -4.83 135.00 134.62 3kir n PRO 4 Ca -0.18 0.42 0.12 0.00 -0.04 0.00 0.00 63.50 63.82 3kir n PRO 4 Cb 0.53 -2.08 0.62 0.00 -0.04 0.00 0.00 33.50 32.53 3kir n PRO 4 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3kir h ARG 5 N 4.97 0.00 -1.97 0.54 3.08 -1.99 -3.43 114.38 115.58 3kir h ARG 5 Ca -0.48 0.00 0.03 0.00 0.07 0.00 0.00 59.98 59.60 3kir h ARG 5 Cb 1.33 0.00 -0.19 0.00 0.08 0.00 0.00 29.97 31.19 3kir h ARG 5 CO 0.80 0.00 0.39 1.03 -1.07 0.00 0.00 179.97 181.12 3kir s ARG 6 N -3.54 0.85 -0.03 0.04 0.52 -1.26 -5.19 118.95 110.34 3kir s ARG 6 Ca -0.01 0.05 -0.11 0.00 -0.52 0.00 0.00 55.73 55.14 3kir s ARG 6 Cb 0.08 0.40 0.02 0.00 0.52 0.00 0.00 34.95 35.96 3kir s ARG 6 CO 0.28 -0.30 0.24 -1.64 0.02 0.00 0.00 175.30 173.90 3kir s MET 7 N -1.74 0.50 0.18 3.54 -1.94 -1.26 -5.04 119.30 113.54 3kir s MET 7 Ca -0.03 -0.09 0.06 0.00 -1.71 0.00 0.00 55.69 53.92 3kir s MET 7 Cb -0.00 0.22 0.02 0.00 2.01 0.00 0.00 34.83 37.08 3kir s MET 7 CO 0.01 -0.12 1.41 0.87 -0.01 0.00 0.00 175.02 177.18 3kir h LYS 8 N 4.55 0.08 -4.35 2.03 1.57 -2.03 -3.43 116.57 114.99 3kir h LYS 8 Ca -0.29 -0.09 -0.47 0.00 -1.87 0.00 0.00 60.65 57.94 3kir h LYS 8 Cb 1.19 0.03 -0.33 0.00 0.08 0.00 0.00 32.23 33.19 3kir h LYS 8 CO 0.38 0.88 -0.80 0.71 -0.57 0.00 0.00 179.45 180.05 3kir s TYR 9 N -3.15 1.16 0.22 -1.35 4.12 -1.26 -5.06 117.35 112.02 3kir s TYR 9 Ca -0.01 -0.39 -0.01 0.00 0.02 0.00 0.00 57.07 56.68 3kir s TYR 9 Cb 0.11 -0.89 0.19 0.00 -1.52 0.00 0.00 41.96 39.85 3kir s TYR 9 CO 0.81 -0.23 1.56 -0.09 0.02 0.00 0.00 175.55 177.61 3kir h ARG 10 N 7.01 0.48 -4.74 -0.62 2.43 -2.03 -3.45 114.38 113.45 3kir h ARG 10 Ca -0.34 -0.28 -0.29 0.00 -0.81 0.00 0.00 59.98 58.26 3kir h ARG 10 Cb 1.17 0.02 -0.20 0.00 -0.42 0.00 0.00 29.97 30.55 3kir h ARG 10 CO 0.48 0.87 -0.73 0.15 -1.51 0.00 0.00 179.97 179.23 3kir s LYS 11 N -4.05 0.67 0.02 0.20 1.02 -1.26 -4.87 119.74 111.47 3kir s LYS 11 Ca -0.07 -0.95 -0.02 0.00 0.02 0.00 0.00 55.97 54.96 3kir s LYS 11 Cb 0.12 -0.38 -0.02 0.00 -0.52 0.00 0.00 37.83 37.03 3kir s LYS 11 CO 0.82 0.06 0.01 1.14 -0.92 0.00 0.00 175.35 176.46 3kir s GLN 12 N -2.18 0.39 0.95 1.68 -2.07 -1.26 -5.07 119.66 112.09 3kir s GLN 12 Ca -0.03 -0.63 -0.13 0.00 -1.82 0.00 0.00 55.36 52.75 3kir s GLN 12 Cb -0.06 0.14 0.02 0.00 -1.09 0.00 0.00 33.01 32.02 3kir s GLN 12 CO -0.00 -0.07 0.30 1.04 -1.32 0.00 0.00 175.29 175.23 3kir n GLN 13 N 1.39 -0.25 0.01 9.60 6.02 -1.26 -4.91 117.38 127.99 3kir n GLN 13 Ca -0.23 -0.03 -0.18 0.00 -0.01 0.00 0.00 57.00 56.55 3kir n GLN 13 Cb 0.56 -1.78 -0.11 0.00 1.02 0.00 0.00 30.24 29.93 3kir n GLN 13 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3kir h ARG 14 N -1.48 0.50 -3.42 -1.09 3.08 -2.01 -3.50 114.38 106.46 3kir h ARG 14 Ca -0.43 -0.54 0.37 0.00 0.07 0.00 0.00 59.98 59.45 3kir h ARG 14 Cb 1.28 0.15 -0.16 0.00 0.08 0.00 0.00 29.97 31.33 3kir h ARG 14 CO 0.33 1.17 -0.98 0.41 -1.07 0.00 0.00 179.97 179.84 3kir n GLY 15 N 1.07 -2.80 0.00 0.04 0.00 -1.26 -4.98 105.19 97.26 3kir n GLY 15 Ca -0.11 -1.09 0.00 0.00 0.00 0.00 0.00 46.02 44.83 3kir n GLY 15 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3kir n ARG 16 N -4.34 3.47 -3.48 1.61 0.63 -1.26 -5.13 116.66 108.16 3kir n ARG 16 Ca -0.05 0.00 -0.20 0.00 -0.92 0.00 0.00 57.85 56.68 3kir n ARG 16 Cb 0.68 0.00 -0.13 0.00 0.45 0.00 0.00 32.46 33.47 3kir n ARG 16 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 3kir s LEU 17 N 0.00 -0.00 -0.33 6.15 1.43 -1.26 -5.12 118.68 119.55 3kir s LEU 17 Ca 0.00 -0.61 -0.14 0.00 -1.03 0.00 0.00 54.13 52.36 3kir s LEU 17 Cb 0.00 0.25 -0.02 0.00 0.03 0.00 0.00 46.19 46.45 3kir s LEU 17 CO 0.00 -0.37 0.30 -0.54 0.23 0.00 0.00 176.35 175.98 3kir s LYS 18 N 2.28 3.63 0.37 1.70 3.01 -1.26 -5.05 119.74 124.42 3kir s LYS 18 Ca 0.08 -0.44 -0.07 0.00 -1.01 0.00 0.00 55.97 54.53 3kir s LYS 18 Cb -0.15 -3.78 -0.06 0.00 -1.01 0.00 0.00 37.83 32.83 3kir s LYS 18 CO -0.23 -0.44 -0.35 0.41 0.51 0.00 0.00 175.35 175.25 3kir n GLY 19 N 4.99 -1.63 0.49 -3.33 0.00 -1.26 -4.85 105.19 99.60 3kir n GLY 19 Ca -0.11 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.66 3kir n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kir n ALA 20 N -1.00 -2.16 0.03 4.61 0.00 -1.25 -4.84 120.51 115.89 3kir n ALA 20 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3kir n ALA 20 Cb 0.22 -0.23 0.01 0.00 0.00 0.00 0.00 19.45 19.45 3kir n ALA 20 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 3kir n THR 21 N 0.84 1.07 0.00 0.00 -1.04 -0.95 -4.77 114.28 109.43 3kir n THR 21 Ca 0.00 0.27 0.00 0.00 -2.04 0.00 0.00 64.05 62.28 3kir n THR 21 Cb 0.00 -1.26 0.00 0.00 -1.82 0.00 0.00 70.33 67.25 3kir n THR 21 CO 0.00 0.00 0.00 1.17 -0.64 0.00 0.00 175.07 175.60 3kir n LYS 22 N -1.27 0.00 -4.19 -2.82 4.81 -1.26 -4.62 118.16 108.81 3kir n LYS 22 Ca 0.00 0.00 -0.13 0.00 -0.87 0.00 0.00 58.31 57.31 3kir n LYS 22 Cb 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 35.03 34.95 3kir n LYS 22 CO 0.00 0.00 0.00 0.20 1.17 0.00 0.00 177.40 178.77 3kir s GLY 23 N 0.00 0.86 0.00 3.14 0.00 -1.26 -4.87 107.32 105.19 3kir s GLY 23 Ca 0.00 -1.28 0.00 0.00 0.00 0.00 0.00 44.72 43.44 3kir s GLY 23 CO 0.00 -1.36 0.00 0.61 0.00 0.00 0.00 173.10 172.35 3kir n GLY 24 N 0.28 0.84 0.18 0.20 0.00 -1.26 -4.88 105.19 100.55 3kir n GLY 24 Ca -0.14 -0.57 0.08 0.00 0.00 0.00 0.00 46.02 45.39 3kir n GLY 24 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 3kir h ASP 25 N 0.00 0.00 -2.50 1.61 2.03 -1.90 -1.30 116.42 114.36 3kir h ASP 25 Ca 0.00 0.00 -0.55 0.00 -0.73 0.00 0.00 57.03 55.75 3kir h ASP 25 Cb 0.27 0.00 -0.06 0.00 -0.83 0.00 0.00 39.33 38.71 3kir h ASP 25 CO 0.00 0.21 -0.55 -0.72 -1.03 0.00 0.00 179.24 177.14 3kir s TYR 26 N -3.11 3.12 0.00 4.15 -0.85 -1.26 -4.63 117.35 114.76 3kir s TYR 26 Ca 0.05 -0.06 0.00 0.00 -0.52 0.00 0.00 57.07 56.54 3kir s TYR 26 Cb 0.06 -1.46 0.00 0.00 0.38 0.00 0.00 41.96 40.95 3kir s TYR 26 CO 0.71 0.52 0.28 0.28 -1.52 0.00 0.00 175.55 175.82 3kir n VAL 27 N -0.68 0.00 -0.59 -3.49 0.31 -1.26 -4.87 118.33 107.74 3kir n VAL 27 Ca -0.08 0.78 0.00 0.00 -0.01 0.00 0.00 64.34 65.03 3kir n VAL 27 Cb 0.56 -1.56 0.00 0.00 -0.91 0.00 0.00 33.84 31.93 3kir n VAL 27 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kir n ALA 28 N -1.74 0.00 -0.97 3.52 0.00 -1.26 -4.84 120.51 115.23 3kir n ALA 28 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3kir n ALA 28 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3kir n ALA 28 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3kir n PHE 29 N -2.00 0.00 -0.27 0.00 3.01 -1.26 -5.16 117.46 111.78 3kir n PHE 29 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.46 3kir n PHE 29 Cb 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 39.48 39.48 3kir n PHE 29 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3kir n GLY 30 N 1.35 -0.55 0.12 1.37 0.00 -1.26 -5.01 105.19 101.22 3kir n GLY 30 Ca 0.00 -1.67 -0.17 0.00 0.00 0.00 0.00 46.02 44.18 3kir n GLY 30 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3kir n ASP 31 N -0.28 1.59 -4.30 1.61 8.00 -1.00 -4.94 116.55 117.23 3kir n ASP 31 Ca 0.00 0.06 -0.26 0.00 0.71 0.00 0.00 54.79 55.30 3kir n ASP 31 Cb 0.00 -0.29 -0.13 0.00 -0.02 0.00 0.00 41.12 40.68 3kir n ASP 31 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 3kir s TYR 32 N -2.54 1.93 0.10 1.24 1.51 -1.07 -4.36 117.35 114.16 3kir s TYR 32 Ca -0.24 -0.40 0.03 0.00 -1.01 0.00 0.00 57.07 55.45 3kir s TYR 32 Cb 0.08 -1.07 -0.04 0.00 -0.11 0.00 0.00 41.96 40.81 3kir s TYR 32 CO 0.72 0.21 -0.08 0.20 -1.11 0.00 0.00 175.55 175.48 3kir s GLY 33 N -1.77 0.81 -0.25 0.71 0.00 -1.14 -2.19 107.32 103.50 3kir s GLY 33 Ca 0.08 -1.28 -0.01 0.00 0.00 0.00 0.00 44.72 43.52 3kir s GLY 33 CO 0.04 -1.37 -0.07 -2.27 0.00 0.00 0.00 173.10 169.42 3kir s LEU 34 N -2.79 3.22 -0.00 0.66 2.96 -0.22 -0.58 118.68 121.93 3kir s LEU 34 Ca 0.09 -0.98 0.03 0.00 -0.22 0.00 0.00 54.13 53.05 3kir s LEU 34 Cb 0.02 -1.64 -0.03 0.00 0.50 0.00 0.00 46.19 45.04 3kir s LEU 34 CO -0.02 -0.14 -0.06 0.54 -1.32 0.00 0.00 176.35 175.34 3kir s VAL 35 N 1.28 3.69 0.32 1.68 0.11 0.06 -0.48 120.40 127.07 3kir s VAL 35 Ca -0.01 -0.74 -0.28 0.00 -2.93 0.00 0.00 61.98 58.02 3kir s VAL 35 Cb -0.17 -2.60 -0.09 0.00 -1.53 0.00 0.00 36.38 31.98 3kir s VAL 35 CO -0.05 0.41 1.09 0.00 -3.33 0.00 0.00 175.10 173.21 3kir s ALA 36 N -0.99 3.30 -0.03 1.54 0.00 0.34 -2.27 121.76 123.65 3kir s ALA 36 Ca 0.17 0.84 0.08 0.00 0.00 0.00 0.00 51.96 53.05 3kir s ALA 36 Cb -0.11 -3.31 -0.12 0.00 0.00 0.00 0.00 23.12 19.57 3kir s ALA 36 CO 0.07 -0.19 0.14 1.28 0.00 0.00 0.00 175.76 177.06 3kir n LEU 37 N 0.77 0.00 -4.06 0.00 4.77 -0.95 -0.58 117.00 116.95 3kir n LEU 37 Ca 0.01 0.00 -0.20 0.00 -0.03 0.00 0.00 56.01 55.79 3kir n LEU 37 Cb 0.46 0.06 -0.15 0.00 -2.33 0.00 0.00 43.42 41.46 3kir n LEU 37 CO 0.51 0.06 -0.45 -1.61 -1.33 0.00 0.00 177.39 174.57 3kir s GLU 38 N -2.48 0.88 0.55 3.23 2.02 -1.26 -4.69 118.70 116.95 3kir s GLU 38 Ca -0.03 -0.42 -0.20 0.00 0.02 0.00 0.00 54.97 54.34 3kir s GLU 38 Cb 0.05 -0.85 -0.05 0.00 0.10 0.00 0.00 34.13 33.38 3kir s GLU 38 CO 0.35 0.23 1.21 -1.25 0.02 0.00 0.00 175.26 175.81 3kir s PRO 39 N -0.33 3.20 -0.06 0.39 0.04 -1.26 -4.56 135.00 132.42 3kir s PRO 39 Ca 0.04 1.83 -0.31 0.00 0.04 0.00 0.00 61.00 62.60 3kir s PRO 39 Cb -0.04 -2.07 0.13 0.00 0.04 0.00 0.00 34.50 32.56 3kir s PRO 39 CO -0.00 -1.03 1.37 0.00 0.04 0.00 0.00 177.00 177.38 3kir s ALA 40 N -1.58 -2.46 -0.20 8.56 0.00 -0.40 -5.00 121.76 120.68 3kir s ALA 40 Ca 0.73 0.66 -0.07 0.00 0.00 0.00 0.00 51.96 53.29 3kir s ALA 40 Cb -0.30 0.44 -0.04 0.00 0.00 0.00 0.00 23.12 23.23 3kir s ALA 40 CO 0.34 -1.09 0.05 -1.58 0.00 0.00 0.00 175.76 173.48 3kir s TRP 41 N -2.14 3.16 -0.20 0.00 0.51 -1.26 -0.99 118.94 118.02 3kir s TRP 41 Ca 0.19 -0.12 -0.08 0.00 -2.12 0.00 0.00 56.10 53.96 3kir s TRP 41 Cb 0.05 -2.10 -0.04 0.00 -0.81 0.00 0.00 33.47 30.56 3kir s TRP 41 CO -0.05 -0.02 0.09 0.42 -0.51 0.00 0.00 176.95 176.88 3kir s ILE 42 N 0.73 4.89 0.24 2.03 1.09 -0.05 -4.80 121.20 125.33 3kir s ILE 42 Ca 0.03 0.01 -0.25 0.00 -1.10 0.00 0.00 60.65 59.33 3kir s ILE 42 Cb -0.14 -3.23 -0.09 0.00 -1.06 0.00 0.00 42.46 37.95 3kir s ILE 42 CO 0.02 0.43 0.85 0.42 -0.10 0.00 0.00 174.94 176.55 3kir s THR 43 N 0.62 4.31 0.39 2.92 -4.23 -1.26 0.14 115.64 118.54 3kir s THR 43 Ca 0.04 1.71 0.16 0.00 -1.18 0.00 0.00 61.69 62.43 3kir s THR 43 Cb -0.13 -4.06 0.37 0.00 1.34 0.00 0.00 72.50 70.02 3kir s THR 43 CO 0.01 0.32 1.79 0.00 -0.54 0.00 0.00 174.62 176.21 3kir h ALA 44 N 3.70 2.14 0.00 3.99 0.00 -1.70 0.85 119.26 128.24 3kir h ALA 44 Ca -0.47 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.48 3kir h ALA 44 Cb 1.20 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.98 3kir h ALA 44 CO 0.66 -0.50 -0.07 -0.56 0.00 0.00 0.00 179.25 178.78 3kir h GLN 45 N 0.46 0.00 0.02 0.00 -0.00 -1.91 0.28 115.11 113.95 3kir h GLN 45 Ca 0.56 0.00 -0.00 0.00 -0.00 0.00 0.00 58.65 59.21 3kir h GLN 45 Cb 1.32 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.80 3kir h GLN 45 CO -0.28 0.07 -0.01 1.96 -0.00 0.00 0.00 178.83 180.57 3kir h GLN 46 N 0.00 -0.02 -0.09 0.06 4.20 0.34 -2.76 115.11 116.83 3kir h GLN 46 Ca -0.00 0.00 0.01 0.00 0.06 0.00 0.00 58.65 58.72 3kir h GLN 46 Cb 0.14 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 27.91 3kir h GLN 46 CO 0.01 0.53 -0.08 0.82 -0.67 0.00 0.00 178.83 179.44 3kir h ILE 47 N -0.98 0.00 -0.11 2.54 2.04 -0.84 0.41 117.51 120.57 3kir h ILE 47 Ca -0.00 0.00 0.03 0.00 1.00 0.00 0.00 64.86 65.89 3kir h ILE 47 Cb 0.56 0.00 -0.00 0.00 -0.74 0.00 0.00 36.82 36.64 3kir h ILE 47 CO 0.00 0.00 0.35 -0.08 0.00 0.00 0.00 178.15 178.42 3kir h GLU 48 N -0.03 0.00 0.22 2.37 4.57 -1.11 0.28 114.58 120.88 3kir h GLU 48 Ca 0.01 0.00 -0.29 0.00 -1.18 0.00 0.00 59.36 57.90 3kir h GLU 48 Cb 0.07 0.00 0.03 0.00 -0.16 0.00 0.00 28.75 28.69 3kir h GLU 48 CO -0.10 0.00 -1.29 0.00 -1.18 0.00 0.00 179.01 176.44 3kir h ALA 49 N 1.40 -0.14 -0.19 2.92 0.00 -0.04 -2.40 119.26 120.82 3kir h ALA 49 Ca 0.05 -0.82 -0.10 0.00 0.00 0.00 0.00 54.91 54.05 3kir h ALA 49 Cb 0.75 0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.70 3kir h ALA 49 CO -0.00 0.60 -0.26 0.00 0.00 0.00 0.00 179.25 179.59 3kir h ALA 50 N 0.13 0.29 0.42 0.00 0.00 0.16 -2.07 119.26 118.19 3kir h ALA 50 Ca -0.23 -0.39 -0.01 0.00 0.00 0.00 0.00 54.91 54.29 3kir h ALA 50 Cb 2.01 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 19.72 3kir h ALA 50 CO 0.24 0.28 -0.49 -0.09 0.00 0.00 0.00 179.25 179.19 3kir h ARG 51 N 0.18 -0.89 -0.08 0.00 2.43 -0.66 -1.46 114.38 113.89 3kir h ARG 51 Ca 0.02 0.06 0.02 0.00 -0.81 0.00 0.00 59.98 59.27 3kir h ARG 51 Cb 0.83 0.20 -0.04 0.00 -0.42 0.00 0.00 29.97 30.55 3kir h ARG 51 CO 0.06 -0.59 -0.32 0.28 -1.51 0.00 0.00 179.97 177.89 3kir h VAL 52 N -0.93 0.00 0.00 0.20 2.07 -1.47 0.74 116.25 116.86 3kir h VAL 52 Ca -0.05 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.47 3kir h VAL 52 Cb 0.82 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.59 3kir h VAL 52 CO -0.09 0.00 0.61 0.00 0.02 0.00 0.00 177.57 178.11 3kir h ALA 53 N -0.76 1.55 0.05 1.67 0.00 -1.22 0.75 119.26 121.30 3kir h ALA 53 Ca 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 3kir h ALA 53 Cb 0.40 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.19 3kir h ALA 53 CO -0.26 -0.55 -0.02 1.98 0.00 0.00 0.00 179.25 180.40 3kir h MET 54 N 0.00 -0.06 0.00 0.00 -1.53 0.25 -2.88 114.93 110.71 3kir h MET 54 Ca 0.00 0.00 -0.01 0.00 -3.44 0.00 0.00 59.70 56.26 3kir h MET 54 Cb 1.23 0.01 -0.00 0.00 -0.55 0.00 0.00 31.60 32.29 3kir h MET 54 CO 0.00 0.05 -0.04 -0.39 0.14 0.00 0.00 176.91 176.67 3kir h VAL 55 N -1.01 0.89 -0.61 -5.77 -1.51 -0.54 -0.92 116.25 106.78 3kir h VAL 55 Ca -0.01 -0.13 -0.09 0.00 -1.23 0.00 0.00 66.70 65.24 3kir h VAL 55 Cb 0.13 1.07 -0.02 0.00 -2.13 0.00 0.00 31.29 30.35 3kir h VAL 55 CO 0.01 0.04 0.01 0.03 -1.23 0.00 0.00 177.57 176.43 3kir h ARG 56 N 0.00 1.06 0.39 5.19 2.47 -1.04 -2.86 114.38 119.59 3kir h ARG 56 Ca -0.00 -0.33 -0.02 0.00 -1.26 0.00 0.00 59.98 58.37 3kir h ARG 56 Cb 0.07 -0.10 -0.01 0.00 -1.65 0.00 0.00 29.97 28.29 3kir h ARG 56 CO 0.00 1.03 -0.28 1.25 0.56 0.00 0.00 179.97 182.53 3kir h HIS 57 N 0.96 -0.76 -2.97 3.04 2.76 -0.93 -3.26 115.15 113.98 3kir h HIS 57 Ca 0.17 -0.00 -0.80 0.00 -2.20 0.00 0.00 60.37 57.54 3kir h HIS 57 Cb 0.54 0.28 -0.28 0.00 1.55 0.00 0.00 27.41 29.50 3kir h HIS 57 CO 0.04 -0.40 0.71 1.97 -1.30 0.00 0.00 177.93 178.95 3kir n PHE 58 N -4.08 2.62 -1.57 5.26 1.16 -1.11 -5.03 117.46 114.70 3kir n PHE 58 Ca -0.08 -2.77 -0.43 0.00 -1.87 0.00 0.00 57.45 52.30 3kir n PHE 58 Cb 0.28 -1.29 -0.01 0.00 -1.61 0.00 0.00 39.48 36.85 3kir n PHE 58 CO 0.00 0.00 0.00 2.89 -1.87 0.00 0.00 176.76 177.78 3kir n ARG 59 N 1.46 1.19 -3.63 3.97 1.85 -1.08 -2.31 116.66 118.11 3kir n ARG 59 Ca 0.26 0.42 -0.30 0.00 -1.00 0.00 0.00 57.85 57.23 3kir n ARG 59 Cb 0.34 -1.82 0.05 0.00 -1.05 0.00 0.00 32.46 29.98 3kir n ARG 59 CO 0.00 0.00 0.00 0.54 -0.01 0.00 0.00 177.63 178.16 3kir n ARG 60 N 0.55 -1.35 0.00 2.89 1.74 -1.26 -4.98 116.66 114.26 3kir n ARG 60 Ca 0.10 0.51 0.00 0.00 -0.77 0.00 0.00 57.85 57.69 3kir n ARG 60 Cb 0.35 -4.33 0.00 0.00 -1.02 0.00 0.00 32.46 27.46 3kir n ARG 60 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kir n GLY 61 N -1.63 5.25 0.00 -0.13 0.00 -0.98 -5.16 105.19 102.55 3kir n GLY 61 Ca -0.09 -1.50 0.00 0.00 0.00 0.00 0.00 46.02 44.44 3kir n GLY 61 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kir n GLY 62 N 3.11 -3.16 3.03 -0.02 0.00 -1.24 -5.05 105.19 101.86 3kir n GLY 62 Ca 0.00 -0.84 -0.20 0.00 0.00 0.00 0.00 46.02 44.98 3kir n GLY 62 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kir s LYS 63 N 0.00 0.90 -0.07 1.61 2.20 -1.08 -5.03 119.74 118.27 3kir s LYS 63 Ca 0.00 -0.35 -0.02 0.00 -0.36 0.00 0.00 55.97 55.24 3kir s LYS 63 Cb 0.00 -0.86 -0.03 0.00 -1.51 0.00 0.00 37.83 35.43 3kir s LYS 63 CO 0.00 0.19 0.02 0.42 -0.36 0.00 0.00 175.35 175.62 3kir s ILE 64 N -0.09 4.46 -0.25 5.43 1.01 -1.26 -2.77 121.20 127.73 3kir s ILE 64 Ca 0.01 -0.25 -0.03 0.00 0.00 0.00 0.00 60.65 60.38 3kir s ILE 64 Cb -0.06 -2.91 0.02 0.00 0.01 0.00 0.00 42.46 39.52 3kir s ILE 64 CO -0.00 0.56 -0.04 -0.36 0.00 0.00 0.00 174.94 175.10 3kir s PHE 65 N -0.95 3.05 -0.68 3.97 0.08 0.20 -5.01 117.98 118.65 3kir s PHE 65 Ca 0.15 -1.36 -0.14 0.00 0.12 0.00 0.00 56.93 55.71 3kir s PHE 65 Cb -0.11 -2.10 0.17 0.00 -0.57 0.00 0.00 43.02 40.41 3kir s PHE 65 CO 0.04 -0.68 0.61 0.96 -0.10 0.00 0.00 175.22 176.06 3kir s ILE 66 N 1.38 5.22 0.37 0.64 -4.36 -1.26 -1.83 121.20 121.35 3kir s ILE 66 Ca 0.02 -2.08 0.17 0.00 -0.26 0.00 0.00 60.65 58.49 3kir s ILE 66 Cb -0.16 -4.29 0.15 0.00 1.25 0.00 0.00 42.46 39.41 3kir s ILE 66 CO -0.03 -0.94 1.89 -0.09 0.24 0.00 0.00 174.94 176.01 3kir h ARG 67 N 8.20 0.00 -6.02 0.37 9.65 -1.63 -3.44 114.38 121.51 3kir h ARG 67 Ca -0.08 0.00 -0.60 0.00 -1.10 0.00 0.00 59.98 58.20 3kir h ARG 67 Cb 1.06 0.00 -0.04 0.00 -1.39 0.00 0.00 29.97 29.60 3kir h ARG 67 CO 0.87 0.29 -0.38 0.96 2.80 0.00 0.00 179.97 184.51 3kir s ILE 68 N -4.19 5.26 -0.05 1.20 -4.36 -1.25 -5.03 121.20 112.78 3kir s ILE 68 Ca -0.03 -0.01 -0.01 0.00 -0.26 0.00 0.00 60.65 60.35 3kir s ILE 68 Cb 0.14 -3.61 0.03 0.00 1.25 0.00 0.00 42.46 40.27 3kir s ILE 68 CO 0.69 0.18 0.01 0.12 0.24 0.00 0.00 174.94 176.17 3kir s PHE 69 N -1.50 0.47 -0.68 1.37 5.36 -1.26 -5.10 117.98 116.64 3kir s PHE 69 Ca 0.35 -0.05 -0.26 0.00 -0.96 0.00 0.00 56.93 56.01 3kir s PHE 69 Cb -0.13 -0.65 -0.02 0.00 -0.34 0.00 0.00 43.02 41.89 3kir s PHE 69 CO 0.22 -0.25 1.79 -1.25 -1.46 0.00 0.00 175.22 174.27 3kir s PRO 70 N 1.76 2.71 0.00 10.12 0.04 -1.26 -4.68 135.00 143.70 3kir s PRO 70 Ca 0.01 0.31 0.04 0.00 0.04 0.00 0.00 61.00 61.41 3kir s PRO 70 Cb -0.13 -4.49 0.04 0.00 0.04 0.00 0.00 34.50 29.96 3kir s PRO 70 CO -0.04 -2.74 0.65 -0.40 0.04 0.00 0.00 177.00 174.51 3kir n ASP 71 N 12.40 1.38 -4.62 6.66 5.75 -1.17 -4.14 116.55 132.81 3kir n ASP 71 Ca 0.21 -1.20 -0.39 0.00 -0.01 0.00 0.00 54.79 53.41 3kir n ASP 71 Cb 0.51 -0.00 -0.08 0.00 -1.03 0.00 0.00 41.12 40.51 3kir n ASP 71 CO 0.00 0.00 0.00 -0.75 -0.11 0.00 0.00 177.20 176.34 3kir s LYS 72 N -0.38 4.06 0.04 0.11 2.20 -1.02 -4.93 119.74 119.83 3kir s LYS 72 Ca 0.05 0.13 -0.31 0.00 -0.36 0.00 0.00 55.97 55.48 3kir s LYS 72 Cb 0.04 -3.63 -0.06 0.00 -1.51 0.00 0.00 37.83 32.67 3kir s LYS 72 CO 0.06 -0.25 1.30 -2.14 -0.36 0.00 0.00 175.35 173.96 3kir s PRO 73 N 1.97 4.35 -0.20 4.03 0.02 -1.26 -0.49 135.00 143.43 3kir s PRO 73 Ca 0.17 1.88 -0.12 0.00 0.02 0.00 0.00 61.00 62.95 3kir s PRO 73 Cb -0.16 -3.41 -0.05 0.00 0.02 0.00 0.00 34.50 30.90 3kir s PRO 73 CO 0.09 -0.41 0.21 -0.47 -0.33 0.00 0.00 177.00 176.10 3kir s TYR 74 N 1.59 3.40 0.02 6.54 5.04 0.54 -4.59 117.35 129.89 3kir s TYR 74 Ca 0.61 0.42 0.01 0.00 -2.44 0.00 0.00 57.07 55.67 3kir s TYR 74 Cb -0.31 -2.28 -0.04 0.00 0.35 0.00 0.00 41.96 39.69 3kir s TYR 74 CO 0.28 0.20 0.07 0.99 -1.34 0.00 0.00 175.55 175.74 3kir s THR 75 N 0.63 4.57 -0.23 4.34 2.01 -1.26 0.37 115.64 126.07 3kir s THR 75 Ca 0.12 -0.54 -0.07 0.00 0.31 0.00 0.00 61.69 61.51 3kir s THR 75 Cb -0.12 -3.11 0.11 0.00 0.01 0.00 0.00 72.50 69.38 3kir s THR 75 CO 0.02 0.30 0.48 -0.75 -0.69 0.00 0.00 174.62 173.98 3kir s LYS 76 N -1.88 0.40 0.77 4.92 2.47 -0.35 -4.86 119.74 121.21 3kir s LYS 76 Ca 0.24 1.10 -0.12 0.00 -1.56 0.00 0.00 55.97 55.63 3kir s LYS 76 Cb -0.12 0.41 0.06 0.00 -1.46 0.00 0.00 37.83 36.72 3kir s LYS 76 CO 0.15 -0.29 1.12 0.15 0.16 0.00 0.00 175.35 176.64 3kir s LYS 77 N 2.69 2.14 1.25 4.03 1.02 -1.26 -3.24 119.74 126.37 3kir s LYS 77 Ca -0.00 1.37 -0.18 0.00 0.02 0.00 0.00 55.97 57.18 3kir s LYS 77 Cb -0.12 -1.87 0.27 0.00 -0.52 0.00 0.00 37.83 35.59 3kir s LYS 77 CO -0.15 -1.76 0.65 -2.30 -0.92 0.00 0.00 175.35 170.87 3kir n PRO 78 N -3.28 -3.16 -2.98 -1.68 -0.02 -1.26 -4.94 135.00 117.68 3kir n PRO 78 Ca 0.10 -0.92 -0.35 0.00 -2.02 0.00 0.00 63.50 60.31 3kir n PRO 78 Cb 0.52 -1.87 -0.06 0.00 -0.02 0.00 0.00 33.50 32.07 3kir n PRO 78 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3kir s LEU 79 N -5.11 4.24 -1.51 2.45 1.43 -1.26 -4.18 118.68 114.74 3kir s LEU 79 Ca 0.60 1.55 -0.10 0.00 -1.03 0.00 0.00 54.13 55.16 3kir s LEU 79 Cb -0.15 -3.92 0.07 0.00 0.03 0.00 0.00 46.19 42.23 3kir s LEU 79 CO 0.57 -0.09 0.79 -0.62 0.23 0.00 0.00 176.35 177.24 3kir n GLU 80 N 0.32 -4.50 -4.38 1.70 1.02 -1.26 -4.98 120.64 108.56 3kir n GLU 80 Ca 0.01 0.52 -0.24 0.00 -0.02 0.00 0.00 57.16 57.43 3kir n GLU 80 Cb 0.51 -5.18 -0.09 0.00 -0.02 0.00 0.00 31.44 26.67 3kir n GLU 80 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 3kir s VAL 81 N -3.48 2.74 0.13 2.62 -7.23 -1.26 -5.14 120.40 108.78 3kir s VAL 81 Ca 0.45 -2.09 -0.01 0.00 -1.81 0.00 0.00 61.98 58.52 3kir s VAL 81 Cb -0.24 -2.67 0.03 0.00 0.56 0.00 0.00 36.38 34.06 3kir s VAL 81 CO 0.86 -0.29 0.18 0.54 -0.31 0.00 0.00 175.10 176.08 3kir n ARG 82 N -0.84 0.14 -2.04 4.82 1.74 -1.26 -5.04 116.66 114.17 3kir n ARG 82 Ca -0.05 -0.36 -0.28 0.00 -0.77 0.00 0.00 57.85 56.39 3kir n ARG 82 Cb 0.61 -0.16 0.06 0.00 -1.02 0.00 0.00 32.46 31.96 3kir n ARG 82 CO 0.00 0.00 0.00 -1.64 -1.52 0.00 0.00 177.63 174.47 3kir s MET 83 N -3.13 2.45 0.14 5.56 -1.94 -1.26 -4.97 119.30 116.16 3kir s MET 83 Ca 0.11 0.13 0.00 0.00 -1.71 0.00 0.00 55.69 54.21 3kir s MET 83 Cb -0.00 -2.07 0.00 0.00 2.01 0.00 0.00 34.83 34.76 3kir s MET 83 CO 0.07 -1.20 0.00 0.41 -0.01 0.00 0.00 175.02 174.30 3kir n GLY 84 N -3.02 -2.17 1.57 -0.03 0.00 -1.26 -5.01 105.19 95.27 3kir n GLY 84 Ca 0.07 -1.45 -0.01 0.00 0.00 0.00 0.00 46.02 44.63 3kir n GLY 84 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3kir n LYS 85 N -1.66 -0.45 0.00 1.61 4.01 -1.26 -4.94 118.16 115.47 3kir n LYS 85 Ca 0.00 0.05 0.00 0.00 -0.51 0.00 0.00 58.31 57.85 3kir n LYS 85 Cb 0.14 -2.69 0.00 0.00 -0.51 0.00 0.00 35.03 31.97 3kir n LYS 85 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 3kir n GLY 86 N -0.63 -1.48 3.81 0.72 0.00 -1.26 -4.94 105.19 101.41 3kir n GLY 86 Ca -0.00 -1.57 -0.33 0.00 0.00 0.00 0.00 46.02 44.12 3kir n GLY 86 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kir s LYS 87 N -1.82 3.76 0.00 1.61 2.20 -1.26 -5.05 119.74 119.18 3kir s LYS 87 Ca 0.00 1.25 0.00 0.00 -0.36 0.00 0.00 55.97 56.86 3kir s LYS 87 Cb 0.00 -2.09 0.00 0.00 -1.51 0.00 0.00 37.83 34.23 3kir s LYS 87 CO 0.00 -0.45 0.00 0.41 -0.36 0.00 0.00 175.35 174.95 3kir n GLY 88 N -0.60 -2.32 4.00 5.54 0.00 -1.26 -5.04 105.19 105.51 3kir n GLY 88 Ca 0.09 -1.41 -0.23 0.00 0.00 0.00 0.00 46.02 44.46 3kir n GLY 88 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3kir s ASN 89 N -1.53 4.33 -0.22 1.61 -0.87 -1.20 -4.79 114.94 112.26 3kir s ASN 89 Ca 0.00 -0.46 -0.10 0.00 -1.57 0.00 0.00 52.86 50.73 3kir s ASN 89 Cb 0.00 0.12 -0.05 0.00 -0.02 0.00 0.00 41.25 41.30 3kir s ASN 89 CO 0.00 -1.88 0.15 -0.69 -2.57 0.00 0.00 177.10 172.10 3kir s VAL 90 N -3.13 5.38 -0.19 1.60 1.01 -1.26 -1.21 120.40 122.60 3kir s VAL 90 Ca 0.67 0.19 0.17 0.00 0.00 0.00 0.00 61.98 63.01 3kir s VAL 90 Cb -0.05 -3.49 -0.24 0.00 0.00 0.00 0.00 36.38 32.61 3kir s VAL 90 CO 0.44 0.39 0.07 -0.62 0.00 0.00 0.00 175.10 175.38 3kir n GLU 91 N 3.92 0.86 -0.18 2.72 1.02 0.16 -4.93 120.64 124.20 3kir n GLU 91 Ca -0.15 -0.01 0.00 0.00 -0.02 0.00 0.00 57.16 56.98 3kir n GLU 91 Cb 0.52 -1.49 0.00 0.00 -0.02 0.00 0.00 31.44 30.45 3kir n GLU 91 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3kir n GLY 92 N 1.81 1.97 2.90 0.62 0.00 -1.23 -5.01 105.19 106.26 3kir n GLY 92 Ca -0.31 -0.72 -0.16 0.00 0.00 0.00 0.00 46.02 44.83 3kir n GLY 92 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3kir s TYR 93 N -3.05 0.36 0.31 1.61 1.51 -1.26 -0.34 117.35 116.49 3kir s TYR 93 Ca 0.00 -0.06 0.10 0.00 -1.01 0.00 0.00 57.07 56.10 3kir s TYR 93 Cb 0.00 -0.30 -0.05 0.00 -0.11 0.00 0.00 41.96 41.50 3kir s TYR 93 CO 0.00 -0.05 -0.05 0.14 -1.11 0.00 0.00 175.55 174.48 3kir s VAL 94 N 0.27 2.78 -0.21 0.71 -7.23 0.36 -1.78 120.40 115.30 3kir s VAL 94 Ca -0.03 -2.07 -0.02 0.00 -1.81 0.00 0.00 61.98 58.06 3kir s VAL 94 Cb -0.06 -2.69 0.00 0.00 0.56 0.00 0.00 36.38 34.20 3kir s VAL 94 CO -0.01 -0.29 -0.10 0.00 -0.31 0.00 0.00 175.10 174.39 3kir s ALA 95 N -2.47 2.63 0.16 1.32 0.00 0.38 -2.43 121.76 121.35 3kir s ALA 95 Ca 0.33 -1.19 -0.31 0.00 0.00 0.00 0.00 51.96 50.79 3kir s ALA 95 Cb -0.03 -1.51 -0.09 0.00 0.00 0.00 0.00 23.12 21.50 3kir s ALA 95 CO 0.18 -0.41 1.42 0.08 0.00 0.00 0.00 175.76 177.04 3kir s VAL 96 N 1.41 3.04 -0.21 0.00 1.01 -1.26 -0.87 120.40 123.52 3kir s VAL 96 Ca 0.05 0.78 -0.04 0.00 0.00 0.00 0.00 61.98 62.78 3kir s VAL 96 Cb -0.14 -3.50 0.07 0.00 0.00 0.00 0.00 36.38 32.81 3kir s VAL 96 CO -0.07 0.08 0.08 -0.69 0.00 0.00 0.00 175.10 174.50 3kir s VAL 97 N 0.79 0.23 0.43 2.92 1.01 -0.16 -4.95 120.40 120.67 3kir s VAL 97 Ca 0.64 -0.51 -0.01 0.00 0.00 0.00 0.00 61.98 62.10 3kir s VAL 97 Cb -0.39 -0.90 -0.02 0.00 0.00 0.00 0.00 36.38 35.07 3kir s VAL 97 CO 0.34 -0.36 0.66 -0.54 0.00 0.00 0.00 175.10 175.21 3kir s LYS 98 N 1.98 3.24 -0.03 2.72 1.02 -1.26 -1.28 119.74 126.14 3kir s LYS 98 Ca 0.03 -0.33 -0.34 0.00 0.02 0.00 0.00 55.97 55.35 3kir s LYS 98 Cb -0.17 -2.55 -0.12 0.00 -0.52 0.00 0.00 37.83 34.48 3kir s LYS 98 CO -0.14 -0.17 1.81 -2.30 -0.92 0.00 0.00 175.35 173.63 3kir n PRO 99 N -2.05 2.20 0.00 -1.68 -0.02 -1.26 -2.88 135.00 129.31 3kir n PRO 99 Ca -0.00 0.80 0.00 0.00 -2.02 0.00 0.00 63.50 62.28 3kir n PRO 99 Cb 0.57 -2.64 0.00 0.00 -0.02 0.00 0.00 33.50 31.41 3kir n PRO 99 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kir n GLY 100 N 4.18 0.80 3.75 -1.23 0.00 0.25 -2.23 105.19 110.71 3kir n GLY 100 Ca 0.21 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.83 3kir n GLY 100 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3kir s ARG 101 N -0.41 4.70 -0.70 1.61 6.06 -1.14 -4.18 118.95 124.90 3kir s ARG 101 Ca 0.00 1.36 -0.23 0.00 -2.50 0.00 0.00 55.73 54.35 3kir s ARG 101 Cb 0.00 -3.32 0.06 0.00 0.06 0.00 0.00 34.95 31.75 3kir s ARG 101 CO 0.00 0.40 1.05 0.08 -2.50 0.00 0.00 175.30 174.33 3kir s VAL 102 N -0.63 4.20 -0.03 7.11 1.01 -0.49 -0.50 120.40 131.06 3kir s VAL 102 Ca 0.42 -0.25 -0.23 0.00 0.00 0.00 0.00 61.98 61.91 3kir s VAL 102 Cb -0.24 -4.75 -0.22 0.00 0.00 0.00 0.00 36.38 31.17 3kir s VAL 102 CO 0.29 -1.56 1.09 0.24 0.00 0.00 0.00 175.10 175.16 3kir h MET 103 N 9.64 0.21 -5.42 2.72 0.00 -1.11 -3.43 114.93 117.56 3kir h MET 103 Ca -0.26 -0.20 -0.41 0.00 0.00 0.00 0.00 59.70 58.83 3kir h MET 103 Cb 1.06 0.05 -0.17 0.00 0.00 0.00 0.00 31.60 32.54 3kir h MET 103 CO 1.21 0.90 -0.75 -0.06 0.00 0.00 0.00 176.91 178.20 3kir s PHE 104 N -3.35 1.44 -0.10 -0.22 0.40 -1.13 -1.87 117.98 113.14 3kir s PHE 104 Ca -0.15 -0.58 -0.09 0.00 -0.60 0.00 0.00 56.93 55.51 3kir s PHE 104 Cb 0.02 -0.74 0.03 0.00 0.51 0.00 0.00 43.02 42.84 3kir s PHE 104 CO 0.75 0.17 0.27 -1.21 0.70 0.00 0.00 175.22 175.90 3kir s GLU 105 N -2.92 0.29 0.00 0.44 2.02 -0.76 -1.06 118.70 116.71 3kir s GLU 105 Ca 0.12 0.42 0.01 0.00 0.02 0.00 0.00 54.97 55.54 3kir s GLU 105 Cb -0.04 0.09 -0.00 0.00 0.10 0.00 0.00 34.13 34.28 3kir s GLU 105 CO 0.03 -0.07 -0.04 0.14 0.02 0.00 0.00 175.26 175.35 3kir s VAL 106 N 0.40 0.31 0.21 2.63 -7.23 -0.93 0.61 120.40 116.39 3kir s VAL 106 Ca -0.02 -0.23 -0.01 0.00 -1.81 0.00 0.00 61.98 59.92 3kir s VAL 106 Cb -0.04 -0.28 -0.04 0.00 0.56 0.00 0.00 36.38 36.59 3kir s VAL 106 CO -0.02 0.05 0.12 0.00 -0.31 0.00 0.00 175.10 174.94 3kir s ALA 107 N -0.19 1.25 -0.55 1.32 0.00 -1.11 -2.37 121.76 120.11 3kir s ALA 107 Ca 0.00 -1.72 -0.02 0.00 0.00 0.00 0.00 51.96 50.22 3kir s ALA 107 Cb -0.02 1.33 0.00 0.00 0.00 0.00 0.00 23.12 24.43 3kir s ALA 107 CO -0.00 -0.57 0.31 0.41 0.00 0.00 0.00 175.76 175.91 3kir n GLY 108 N -0.30 0.30 3.25 0.00 0.00 -1.26 -2.62 105.19 104.56 3kir n GLY 108 Ca 0.02 -0.40 -0.11 0.00 0.00 0.00 0.00 46.02 45.52 3kir n GLY 108 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kir s VAL 109 N -2.91 0.09 0.55 1.61 1.01 -1.26 -3.70 120.40 115.79 3kir s VAL 109 Ca 0.15 -0.70 -0.22 0.00 0.00 0.00 0.00 61.98 61.21 3kir s VAL 109 Cb -0.07 -0.96 -0.05 0.00 0.00 0.00 0.00 36.38 35.30 3kir s VAL 109 CO 0.19 -0.39 1.35 1.07 0.00 0.00 0.00 175.10 177.33 3kir n THR 110 N 0.53 3.83 -0.29 3.92 5.66 -1.26 -4.78 114.28 121.89 3kir n THR 110 Ca -0.18 -0.50 0.14 0.00 -3.05 0.00 0.00 64.05 60.46 3kir n THR 110 Cb 0.60 -1.66 0.40 0.00 -1.55 0.00 0.00 70.33 68.11 3kir n THR 110 CO 0.00 0.00 0.00 -0.08 -3.05 0.00 0.00 175.07 171.94 3kir h GLU 111 N 1.42 0.62 -0.55 1.09 4.81 -2.01 0.29 114.58 120.26 3kir h GLU 111 Ca -0.51 -0.04 -0.09 0.00 -0.13 0.00 0.00 59.36 58.60 3kir h GLU 111 Cb 1.30 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 30.53 3kir h GLU 111 CO 0.57 0.41 0.01 1.49 -0.73 0.00 0.00 179.01 180.76 3kir h GLU 112 N 0.64 0.96 0.00 1.92 4.81 -2.00 -2.34 114.58 118.57 3kir h GLU 112 Ca 0.50 -0.30 -0.04 0.00 -0.13 0.00 0.00 59.36 59.39 3kir h GLU 112 Cb 0.91 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 30.20 3kir h GLU 112 CO -0.25 0.97 -0.18 1.96 -0.73 0.00 0.00 179.01 180.78 3kir h GLN 113 N 0.84 0.00 0.08 1.92 4.20 -1.32 -2.33 115.11 118.49 3kir h GLN 113 Ca 0.16 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.86 3kir h GLN 113 Cb 0.53 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.31 3kir h GLN 113 CO 0.03 0.18 -0.04 0.00 -0.67 0.00 0.00 178.83 178.33 3kir h ALA 114 N 1.82 -0.10 -0.32 3.87 0.00 -1.09 -2.07 119.26 121.37 3kir h ALA 114 Ca -0.00 -0.21 0.06 0.00 0.00 0.00 0.00 54.91 54.76 3kir h ALA 114 Cb 0.63 0.04 -0.08 0.00 0.00 0.00 0.00 17.79 18.38 3kir h ALA 114 CO 0.02 -0.12 -0.45 0.52 0.00 0.00 0.00 179.25 179.22 3kir h MET 115 N -0.97 -0.38 -0.38 0.00 2.86 -1.42 0.23 114.93 114.86 3kir h MET 115 Ca -0.01 0.03 -0.04 0.00 -2.06 0.00 0.00 59.70 57.61 3kir h MET 115 Cb 0.45 0.09 -0.02 0.00 0.06 0.00 0.00 31.60 32.18 3kir h MET 115 CO 0.02 -0.26 0.06 1.49 1.06 0.00 0.00 176.91 179.28 3kir h GLU 116 N -0.40 0.57 0.01 1.72 4.57 -1.56 -0.93 114.58 118.56 3kir h GLU 116 Ca 0.11 -0.11 -0.00 0.00 -1.18 0.00 0.00 59.36 58.18 3kir h GLU 116 Cb 0.61 -0.09 0.00 0.00 -0.16 0.00 0.00 28.75 29.11 3kir h GLU 116 CO -0.52 0.55 -0.00 0.00 -1.18 0.00 0.00 179.01 177.85 3kir h ALA 117 N 1.52 -0.01 -0.01 2.92 0.00 -0.41 -2.94 119.26 120.33 3kir h ALA 117 Ca 0.12 -0.14 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 3kir h ALA 117 Cb 0.27 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 3kir h ALA 117 CO 0.00 -0.36 -0.38 -0.07 0.00 0.00 0.00 179.25 178.44 3kir h LEU 118 N -0.30 0.02 -0.80 0.00 3.38 -0.49 -2.94 115.31 114.17 3kir h LEU 118 Ca -0.00 -0.01 0.01 0.00 0.09 0.00 0.00 57.88 57.97 3kir h LEU 118 Cb 0.29 -0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.00 3kir h LEU 118 CO 0.00 0.39 0.53 -0.09 0.09 0.00 0.00 178.44 179.37 3kir h ARG 119 N 0.01 1.06 -0.42 1.13 2.43 -1.04 -1.79 114.38 115.77 3kir h ARG 119 Ca -0.00 -0.07 -0.07 0.00 -0.81 0.00 0.00 59.98 59.03 3kir h ARG 119 Cb 0.68 -0.24 -0.02 0.00 -0.42 0.00 0.00 29.97 29.97 3kir h ARG 119 CO 0.05 0.70 -0.04 0.82 -1.51 0.00 0.00 179.97 179.99 3kir h ILE 120 N 1.09 1.24 -0.52 1.20 1.08 -1.35 -2.96 117.51 117.28 3kir h ILE 120 Ca 0.29 -1.00 0.00 0.00 -0.39 0.00 0.00 64.86 63.76 3kir h ILE 120 Cb -0.12 0.96 -0.03 0.00 -3.07 0.00 0.00 36.82 34.57 3kir h ILE 120 CO -0.06 0.35 0.34 0.00 -0.69 0.00 0.00 178.15 178.08 3kir h ALA 121 N 1.31 0.67 0.00 1.87 0.00 -1.26 -1.95 119.26 119.89 3kir h ALA 121 Ca 0.12 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.99 3kir h ALA 121 Cb 0.46 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.04 3kir h ALA 121 CO 0.02 0.12 0.00 0.78 0.00 0.00 0.00 179.25 180.18 3kir h GLY 122 N 0.71 0.00 1.88 0.00 0.00 -1.25 -0.49 103.07 103.92 3kir h GLY 122 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.52 3kir h GLY 122 CO -0.04 0.00 -0.11 0.45 0.00 0.00 0.00 176.54 176.84 3kir h HIS 123 N 0.00 0.00 -0.01 5.60 -0.00 -1.29 -2.93 115.15 116.52 3kir h HIS 123 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 3kir h HIS 123 Cb 0.25 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.66 3kir h HIS 123 CO 0.00 0.00 -0.53 1.63 -0.00 0.00 0.00 177.93 179.03 3kir n LYS 124 N -2.75 0.65 -3.70 2.45 4.76 -0.22 -4.91 118.16 114.43 3kir n LYS 124 Ca 0.04 -0.48 -0.37 0.00 -2.87 0.00 0.00 58.31 54.63 3kir n LYS 124 Cb 0.50 -1.49 -0.06 0.00 -1.84 0.00 0.00 35.03 32.14 3kir n LYS 124 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3kir s LEU 125 N -2.68 4.42 0.00 -0.35 1.43 -1.01 -4.88 118.68 115.61 3kir s LEU 125 Ca 0.17 0.69 0.00 0.00 -1.03 0.00 0.00 54.13 53.96 3kir s LEU 125 Cb 0.18 -2.41 0.00 0.00 0.03 0.00 0.00 46.19 43.99 3kir s LEU 125 CO 0.64 0.34 0.25 -0.81 0.23 0.00 0.00 176.35 177.01 3kir n PRO 126 N 1.73 0.32 -1.29 1.29 -0.04 -1.26 -4.78 135.00 130.98 3kir n PRO 126 Ca -0.16 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 3kir n PRO 126 Cb 0.53 -1.07 0.00 0.00 -0.04 0.00 0.00 33.50 32.93 3kir n PRO 126 CO 0.00 0.00 0.00 0.44 -0.04 0.00 0.00 175.50 175.90 3kir n ILE 127 N -0.14 0.00 -3.78 0.52 -5.35 -1.26 -5.07 119.36 104.27 3kir n ILE 127 Ca 0.00 0.00 -0.32 0.00 -0.27 0.00 0.00 62.75 62.16 3kir n ILE 127 Cb 0.03 0.00 -0.04 0.00 -1.74 0.00 0.00 39.64 37.89 3kir n ILE 127 CO 0.00 0.00 0.00 -0.54 -1.76 0.00 0.00 176.55 174.25 3kir s LYS 128 N -1.21 3.54 0.24 6.28 1.02 -1.26 -4.92 119.74 123.43 3kir s LYS 128 Ca 0.00 -0.23 0.02 0.00 0.02 0.00 0.00 55.97 55.78 3kir s LYS 128 Cb 0.00 -2.95 -0.01 0.00 -0.52 0.00 0.00 37.83 34.35 3kir s LYS 128 CO 0.00 0.54 0.08 0.25 -0.92 0.00 0.00 175.35 175.30 3kir n THR 129 N 0.26 0.00 -3.55 2.17 -2.24 -1.26 -2.24 114.28 107.42 3kir n THR 129 Ca -0.04 -1.40 -0.16 0.00 -2.27 0.00 0.00 64.05 60.18 3kir n THR 129 Cb 0.51 0.49 -0.06 0.00 -2.10 0.00 0.00 70.33 69.17 3kir n THR 129 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 3kir s LYS 130 N -2.93 0.95 0.19 -0.78 2.20 -0.96 -4.88 119.74 113.53 3kir s LYS 130 Ca 0.11 0.44 0.07 0.00 -0.36 0.00 0.00 55.97 56.23 3kir s LYS 130 Cb 0.01 0.45 -0.04 0.00 -1.51 0.00 0.00 37.83 36.74 3kir s LYS 130 CO 0.08 -0.25 0.03 0.42 -0.36 0.00 0.00 175.35 175.26 3kir s ILE 131 N -0.76 3.83 0.30 5.43 1.01 -1.26 -0.76 121.20 128.99 3kir s ILE 131 Ca -0.07 -1.43 0.06 0.00 0.00 0.00 0.00 60.65 59.21 3kir s ILE 131 Cb -0.01 -2.95 -0.02 0.00 0.01 0.00 0.00 42.46 39.48 3kir s ILE 131 CO 0.07 -0.15 0.27 1.33 0.00 0.00 0.00 174.94 176.46 3kir n VAL 132 N -0.30 0.00 0.00 2.92 0.24 0.26 -4.93 118.33 116.52 3kir n VAL 132 Ca -0.09 -2.10 0.00 0.00 -2.04 0.00 0.00 64.34 60.10 3kir n VAL 132 Cb 0.56 1.07 0.00 0.00 -1.47 0.00 0.00 33.84 34.00 3kir n VAL 132 CO 0.00 0.00 0.00 -1.14 -2.14 0.00 0.00 176.83 173.55 3kir n ARG 133 N -0.56 0.00 -1.09 7.34 0.63 -1.26 -2.87 116.66 118.85 3kir n ARG 133 Ca 0.06 0.00 -0.00 0.00 -0.92 0.00 0.00 57.85 56.99 3kir n ARG 133 Cb 0.54 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.45 3kir n ARG 133 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 3kir n ARG 134 N 0.00 0.05 0.00 -0.14 5.12 -1.26 -4.33 116.66 116.09 3kir n ARG 134 Ca 0.00 -0.07 0.00 0.00 -1.93 0.00 0.00 57.85 55.85 3kir n ARG 134 Cb 0.00 0.25 0.00 0.00 -1.16 0.00 0.00 32.46 31.55 3kir n ARG 134 CO 0.00 0.00 0.00 -0.25 -1.93 0.00 0.00 177.63 175.45 3kir n ASP 135 N -0.05 0.00 -0.01 0.55 8.00 -1.26 -4.39 116.55 119.39 3kir n ASP 135 Ca -0.01 0.00 0.06 0.00 0.71 0.00 0.00 54.79 55.55 3kir n ASP 135 Cb 0.41 0.00 0.35 0.00 -0.02 0.00 0.00 41.12 41.86 3kir n ASP 135 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3kir n ALA 136 N -3.00 2.57 -0.92 2.24 0.00 -1.26 -4.46 120.51 115.68 3kir n ALA 136 Ca 0.00 -0.08 -0.24 0.00 0.00 0.00 0.00 53.44 53.12 3kir n ALA 136 Cb 0.00 -1.19 -0.05 0.00 0.00 0.00 0.00 19.45 18.21 3kir n ALA 136 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kir n TYR 137 N -0.66 1.31 -3.37 0.00 0.53 -1.26 -4.54 117.16 109.17 3kir n TYR 137 Ca 0.09 -2.09 -0.26 0.00 -1.02 0.00 0.00 57.90 54.62 3kir n TYR 137 Cb 0.05 -1.83 -0.09 0.00 -1.03 0.00 0.00 39.34 36.44 3kir n TYR 137 CO 0.00 0.00 0.00 -0.25 -1.02 0.00 0.00 176.86 175.59 3kir n ASP 138 N 3.55 0.55 -1.43 7.72 8.00 -1.26 -4.55 116.55 129.13 3kir n ASP 138 Ca 0.52 -2.69 0.07 0.00 0.71 0.00 0.00 54.79 53.40 3kir n ASP 138 Cb 0.32 -0.62 0.30 0.00 -0.02 0.00 0.00 41.12 41.11 3kir n ASP 138 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3kir n GLU 139 N 2.00 3.49 0.00 -1.24 4.71 -1.26 -5.23 120.64 123.11 3kir n GLU 139 Ca 0.25 -2.39 0.04 0.00 -0.01 0.00 0.00 57.16 55.06 3kir n GLU 139 Cb 0.48 -1.88 0.03 0.00 -1.01 0.00 0.00 31.44 29.06 3kir n GLU 139 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22