#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kir s LYS 2 N 0.00 0.46 -1.20 2.12 1.02 -1.26 -5.07 119.74 115.81 3kir s LYS 2 Ca 0.00 0.38 -0.07 0.00 0.02 0.00 0.00 55.97 56.30 3kir s LYS 2 Cb 0.00 0.19 0.22 0.00 -0.52 0.00 0.00 37.83 37.72 3kir s LYS 2 CO 0.00 -0.84 1.81 2.41 -0.92 0.00 0.00 175.35 177.81 3kir n THR 3 N 5.23 4.91 0.28 2.17 -1.04 -1.26 -4.82 114.28 119.76 3kir n THR 3 Ca 0.07 -5.01 0.03 0.00 -2.04 0.00 0.00 64.05 57.10 3kir n THR 3 Cb 0.55 -2.18 0.15 0.00 -1.82 0.00 0.00 70.33 67.03 3kir n THR 3 CO 0.00 0.00 0.00 1.88 -0.64 0.00 0.00 175.07 176.31 3kir h TYR 4 N 5.39 0.00 -0.21 -1.42 -1.99 -2.02 -3.44 116.97 113.28 3kir h TYR 4 Ca 0.38 0.00 -0.16 0.00 2.00 0.00 0.00 58.73 60.94 3kir h TYR 4 Cb 0.56 0.00 0.01 0.00 2.00 0.00 0.00 36.73 39.31 3kir h TYR 4 CO 1.22 0.00 -0.01 1.55 -0.00 0.00 0.00 178.16 180.92 3kir n VAL 5 N -2.36 0.07 -1.49 -2.88 3.14 -1.26 -4.96 118.33 108.59 3kir n VAL 5 Ca -0.00 -0.02 -0.12 0.00 -2.96 0.00 0.00 64.34 61.24 3kir n VAL 5 Cb 0.81 0.00 0.08 0.00 -1.06 0.00 0.00 33.84 33.67 3kir n VAL 5 CO 0.00 0.00 0.00 -0.81 -6.46 0.00 0.00 176.83 169.56 3kir n PRO 6 N 0.30 -0.46 -4.56 1.45 -0.04 -1.26 -5.11 135.00 125.32 3kir n PRO 6 Ca 0.04 -0.89 -0.26 0.00 -0.04 0.00 0.00 63.50 62.35 3kir n PRO 6 Cb 0.02 -0.54 -0.10 0.00 -0.04 0.00 0.00 33.50 32.84 3kir n PRO 6 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 3kir s LYS 7 N -4.15 1.86 -0.14 0.54 1.02 -1.26 -5.07 119.74 112.54 3kir s LYS 7 Ca 0.31 -2.07 -0.29 0.00 0.02 0.00 0.00 55.97 53.95 3kir s LYS 7 Cb -0.01 -1.22 -0.06 0.00 -0.52 0.00 0.00 37.83 36.02 3kir s LYS 7 CO 0.22 -0.18 2.09 -0.65 -0.92 0.00 0.00 175.35 175.91 3kir s GLN 8 N -3.80 3.50 0.11 1.68 -0.21 -1.26 -4.96 119.66 114.72 3kir s GLN 8 Ca 0.32 2.18 0.06 0.00 0.02 0.00 0.00 55.36 57.93 3kir s GLN 8 Cb 0.08 -4.28 -0.04 0.00 1.00 0.00 0.00 33.01 29.77 3kir s GLN 8 CO 0.15 -1.68 -0.02 0.08 -2.12 0.00 0.00 175.29 171.70 3kir s VAL 9 N 6.83 3.82 0.21 1.09 1.01 -1.26 -5.08 120.40 127.02 3kir s VAL 9 Ca 0.94 -1.14 -0.32 0.00 0.00 0.00 0.00 61.98 61.46 3kir s VAL 9 Cb -0.35 -2.83 -0.12 0.00 0.00 0.00 0.00 36.38 33.07 3kir s VAL 9 CO 0.37 0.07 1.72 1.21 0.00 0.00 0.00 175.10 178.47 3kir n GLU 10 N 0.45 2.77 -2.01 2.72 4.07 -1.26 -4.92 120.64 122.45 3kir n GLU 10 Ca -0.11 1.00 -0.42 0.00 -0.06 0.00 0.00 57.16 57.57 3kir n GLU 10 Cb 0.53 -2.85 -0.03 0.00 -0.06 0.00 0.00 31.44 29.03 3kir n GLU 10 CO 0.00 0.00 0.00 -1.25 -0.06 0.00 0.00 177.13 175.82 3kir s PRO 11 N 1.16 4.24 -0.11 5.31 0.04 -1.26 -5.00 135.00 139.37 3kir s PRO 11 Ca 0.75 2.24 -0.20 0.00 0.04 0.00 0.00 61.00 63.83 3kir s PRO 11 Cb -0.51 -3.40 -0.04 0.00 0.04 0.00 0.00 34.50 30.59 3kir s PRO 11 CO 0.32 -0.62 0.55 0.50 0.04 0.00 0.00 177.00 177.79 3kir s ARG 12 N 1.90 4.36 -0.23 4.56 3.52 -1.26 -4.95 118.95 126.84 3kir s ARG 12 Ca 0.70 0.58 -0.10 0.00 -0.13 0.00 0.00 55.73 56.78 3kir s ARG 12 Cb -0.39 -3.45 -0.05 0.00 -1.56 0.00 0.00 34.95 29.50 3kir s ARG 12 CO 0.31 0.10 0.14 -1.58 -0.81 0.00 0.00 175.30 173.46 3kir s TRP 13 N 0.78 3.28 0.23 5.12 0.52 -1.26 -0.93 118.94 126.68 3kir s TRP 13 Ca 0.29 0.14 0.08 0.00 0.02 0.00 0.00 56.10 56.64 3kir s TRP 13 Cb -0.16 -2.24 -0.04 0.00 -1.15 0.00 0.00 33.47 29.88 3kir s TRP 13 CO 0.12 0.04 0.05 0.08 0.02 0.00 0.00 176.95 177.26 3kir s VAL 14 N 1.02 3.81 -0.09 4.03 1.01 -0.84 -2.92 120.40 126.42 3kir s VAL 14 Ca 0.07 -1.62 0.01 0.00 0.00 0.00 0.00 61.98 60.44 3kir s VAL 14 Cb -0.14 -3.00 0.02 0.00 0.00 0.00 0.00 36.38 33.26 3kir s VAL 14 CO 0.04 -0.28 -0.11 -0.22 0.00 0.00 0.00 175.10 174.52 3kir s LEU 15 N -3.49 1.48 0.03 3.92 1.98 -1.20 -1.06 118.68 120.35 3kir s LEU 15 Ca 0.31 -0.33 -0.02 0.00 -2.89 0.00 0.00 54.13 51.19 3kir s LEU 15 Cb -0.08 -0.89 -0.02 0.00 0.66 0.00 0.00 46.19 45.86 3kir s LEU 15 CO 0.21 -0.03 0.02 -0.51 -1.89 0.00 0.00 176.35 174.15 3kir s ILE 16 N 1.16 0.14 -0.29 6.68 2.07 -0.64 -0.93 121.20 129.39 3kir s ILE 16 Ca -0.05 -1.16 -0.00 0.00 -1.41 0.00 0.00 60.65 58.03 3kir s ILE 16 Cb -0.14 -0.75 0.19 0.00 0.13 0.00 0.00 42.46 41.89 3kir s ILE 16 CO -0.03 -0.64 0.76 -0.62 -1.91 0.00 0.00 174.94 172.51 3kir s ASP 17 N -1.99 -1.18 -0.96 4.50 3.68 -1.26 -0.79 116.67 118.66 3kir s ASP 17 Ca -0.07 0.15 -0.01 0.00 2.13 0.00 0.00 52.55 54.75 3kir s ASP 17 Cb -0.03 1.75 0.33 0.00 -1.45 0.00 0.00 42.92 43.52 3kir s ASP 17 CO -0.04 -0.22 1.79 0.00 0.13 0.00 0.00 175.17 176.84 3kir n ALA 18 N 5.31 6.05 -0.30 3.66 0.00 -1.26 -4.79 120.51 129.18 3kir n ALA 18 Ca 0.06 -4.52 0.30 0.00 0.00 0.00 0.00 53.44 49.28 3kir n ALA 18 Cb 0.55 -2.02 0.54 0.00 0.00 0.00 0.00 19.45 18.52 3kir n ALA 18 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3kir n GLU 19 N -0.17 -0.06 -0.62 0.00 0.28 -1.26 0.19 120.64 119.00 3kir n GLU 19 Ca 0.47 1.27 0.09 0.00 -0.16 0.00 0.00 57.16 58.83 3kir n GLU 19 Cb 0.27 -2.28 0.35 0.00 1.43 0.00 0.00 31.44 31.21 3kir n GLU 19 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3kir n GLY 20 N -1.24 2.84 3.94 -1.84 0.00 -1.26 -2.23 105.19 105.40 3kir n GLY 20 Ca 0.35 -0.86 -0.23 0.00 0.00 0.00 0.00 46.02 45.28 3kir n GLY 20 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kir s LYS 21 N -1.93 3.38 -0.11 1.61 2.20 0.50 -4.45 119.74 120.93 3kir s LYS 21 Ca 0.50 -0.72 -0.29 0.00 -0.36 0.00 0.00 55.97 55.10 3kir s LYS 21 Cb 0.33 -2.89 -0.07 0.00 -1.51 0.00 0.00 37.83 33.70 3kir s LYS 21 CO 0.23 0.47 2.12 0.99 -0.36 0.00 0.00 175.35 178.80 3kir s THR 22 N -1.89 3.01 0.27 3.43 2.01 -1.26 -0.91 115.64 120.30 3kir s THR 22 Ca 0.34 0.01 -0.30 0.00 0.31 0.00 0.00 61.69 62.05 3kir s THR 22 Cb -0.10 -3.01 -0.11 0.00 0.01 0.00 0.00 72.50 69.29 3kir s THR 22 CO 0.28 -0.00 1.56 -0.22 -0.69 0.00 0.00 174.62 175.55 3kir s LEU 23 N 6.75 4.36 0.00 4.42 0.20 -0.74 -2.06 118.68 131.62 3kir s LEU 23 Ca 0.96 2.86 0.00 0.00 0.69 0.00 0.00 54.13 58.64 3kir s LEU 23 Cb -0.37 -3.63 0.00 0.00 -0.43 0.00 0.00 46.19 41.76 3kir s LEU 23 CO 0.38 -0.86 0.00 0.61 -0.29 0.00 0.00 176.35 176.19 3kir n GLY 24 N 2.32 2.87 0.21 7.98 0.00 -1.26 -4.64 105.19 112.67 3kir n GLY 24 Ca 0.08 -0.75 0.06 0.00 0.00 0.00 0.00 46.02 45.41 3kir n GLY 24 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kir h ARG 25 N 0.00 0.00 0.23 1.61 3.08 -1.86 0.25 114.38 117.70 3kir h ARG 25 Ca 0.00 0.00 -0.31 0.00 0.07 0.00 0.00 59.98 59.74 3kir h ARG 25 Cb 0.00 0.00 0.04 0.00 0.08 0.00 0.00 29.97 30.09 3kir h ARG 25 CO 0.00 0.27 -1.34 1.25 -1.07 0.00 0.00 179.97 179.08 3kir h LEU 26 N 0.00 0.77 -0.61 3.04 5.85 -1.68 -3.32 115.31 119.37 3kir h LEU 26 Ca -0.00 -0.93 0.02 0.00 0.84 0.00 0.00 57.88 57.81 3kir h LEU 26 Cb 0.53 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.27 3kir h LEU 26 CO 0.04 1.65 0.38 0.00 -0.34 0.00 0.00 178.44 180.16 3kir h ALA 27 N 0.13 0.78 -0.68 1.25 0.00 -1.62 -1.36 119.26 117.76 3kir h ALA 27 Ca -0.24 -0.02 0.13 0.00 0.00 0.00 0.00 54.91 54.78 3kir h ALA 27 Cb 2.06 -0.20 -0.13 0.00 0.00 0.00 0.00 17.79 19.52 3kir h ALA 27 CO 0.25 0.14 -0.23 1.15 0.00 0.00 0.00 179.25 180.56 3kir h THR 28 N 0.76 0.25 0.10 0.00 2.02 -0.63 0.15 112.91 115.55 3kir h THR 28 Ca 0.24 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.41 3kir h THR 28 Cb -0.01 0.25 0.00 0.00 -1.74 0.00 0.00 68.15 66.65 3kir h THR 28 CO -0.09 0.00 -0.05 0.11 0.37 0.00 0.00 175.52 175.87 3kir h LYS 29 N -0.05 -0.13 -1.01 6.66 1.57 -1.54 -2.51 116.57 119.56 3kir h LYS 29 Ca 0.31 0.01 0.29 0.00 -1.87 0.00 0.00 60.65 59.38 3kir h LYS 29 Cb 0.53 0.03 -0.05 0.00 0.08 0.00 0.00 32.23 32.82 3kir h LYS 29 CO -0.72 0.19 0.72 0.82 -0.57 0.00 0.00 179.45 179.88 3kir h ILE 30 N -0.45 0.51 0.37 1.86 2.04 -0.11 -1.00 117.51 120.73 3kir h ILE 30 Ca -0.01 -0.02 -0.02 0.00 1.00 0.00 0.00 64.86 65.81 3kir h ILE 30 Cb 0.37 0.44 0.00 0.00 -0.74 0.00 0.00 36.82 36.89 3kir h ILE 30 CO 0.02 0.01 -0.18 0.00 0.00 0.00 0.00 178.15 178.01 3kir h ALA 31 N 1.51 -0.50 0.00 1.87 0.00 -0.44 -0.47 119.26 121.24 3kir h ALA 31 Ca 0.49 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 55.26 3kir h ALA 31 Cb 1.85 0.19 0.00 0.00 0.00 0.00 0.00 17.79 19.83 3kir h ALA 31 CO -0.04 -0.48 0.18 1.79 0.00 0.00 0.00 179.25 180.69 3kir h THR 32 N -1.08 0.00 0.08 0.00 1.35 -0.95 0.28 112.91 112.59 3kir h THR 32 Ca -0.05 0.00 -0.21 0.00 -0.55 0.00 0.00 66.41 65.60 3kir h THR 32 Cb 0.45 0.62 -0.00 0.00 -1.73 0.00 0.00 68.15 67.49 3kir h THR 32 CO 0.08 0.00 -1.06 -0.07 -0.25 0.00 0.00 175.52 174.22 3kir h LEU 33 N 0.00 0.28 -0.46 3.87 4.07 -1.10 -3.04 115.31 118.92 3kir h LEU 33 Ca 0.00 -0.84 0.09 0.00 0.08 0.00 0.00 57.88 57.21 3kir h LEU 33 Cb 0.37 -0.09 -0.08 0.00 1.08 0.00 0.00 40.66 41.94 3kir h LEU 33 CO 0.00 1.46 -0.01 -0.07 -1.08 0.00 0.00 178.44 178.74 3kir h LEU 34 N -0.53 -0.22 -9.29 1.67 -0.00 0.12 -2.60 115.31 104.46 3kir h LEU 34 Ca -0.24 0.11 -0.57 0.00 -0.00 0.00 0.00 57.88 57.19 3kir h LEU 34 Cb 1.55 0.21 -0.06 0.00 -0.00 0.00 0.00 40.66 42.35 3kir h LEU 34 CO 0.02 -0.07 0.17 -0.13 -0.00 0.00 0.00 178.44 178.43 3kir s ARG 35 N -6.18 4.38 -0.80 1.13 0.52 -0.51 -3.79 118.95 113.71 3kir s ARG 35 Ca -0.14 0.89 -0.25 0.00 -0.52 0.00 0.00 55.73 55.71 3kir s ARG 35 Cb 0.15 -3.49 -0.21 0.00 0.52 0.00 0.00 34.95 31.92 3kir s ARG 35 CO 0.72 -0.07 1.90 0.41 0.02 0.00 0.00 175.30 178.28 3kir n GLY 36 N 3.27 0.94 0.51 -3.53 0.00 -1.25 -4.36 105.19 100.77 3kir n GLY 36 Ca 0.00 -0.70 0.07 0.00 0.00 0.00 0.00 46.02 45.39 3kir n GLY 36 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3kir n LYS 37 N 7.87 1.13 -0.03 1.61 4.81 -1.15 -4.06 118.16 128.34 3kir n LYS 37 Ca 0.46 -1.22 -0.08 0.00 -0.87 0.00 0.00 58.31 56.60 3kir n LYS 37 Cb 0.44 -1.25 -0.14 0.00 0.02 0.00 0.00 35.03 34.10 3kir n LYS 37 CO 0.00 0.00 0.00 -2.39 1.17 0.00 0.00 177.40 176.18 3kir n HIS 38 N 0.60 0.87 -3.49 5.64 1.44 -1.26 -4.88 115.22 114.15 3kir n HIS 38 Ca 0.08 0.31 -0.38 0.00 -2.01 0.00 0.00 57.72 55.72 3kir n HIS 38 Cb 0.34 -1.15 -0.06 0.00 0.12 0.00 0.00 29.99 29.23 3kir n HIS 38 CO 0.00 0.00 0.00 -0.98 -2.81 0.00 0.00 176.34 172.55 3kir s ARG 39 N -2.61 3.93 0.00 -1.40 1.70 -1.26 -4.99 118.95 114.32 3kir s ARG 39 Ca -0.05 0.42 0.00 0.00 -0.47 0.00 0.00 55.73 55.63 3kir s ARG 39 Cb 0.08 -3.20 0.00 0.00 -0.57 0.00 0.00 34.95 31.25 3kir s ARG 39 CO 0.83 0.68 0.88 -0.35 -1.08 0.00 0.00 175.30 176.25 3kir n PRO 40 N 1.74 0.00 0.08 3.89 -0.04 -1.26 -2.39 135.00 137.03 3kir n PRO 40 Ca -0.13 0.38 0.11 0.00 -0.04 0.00 0.00 63.50 63.82 3kir n PRO 40 Cb 0.52 -1.51 0.45 0.00 -0.04 0.00 0.00 33.50 32.92 3kir n PRO 40 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 3kir n ASP 41 N -1.38 0.48 0.00 3.54 9.92 -1.26 -4.94 116.55 122.91 3kir n ASP 41 Ca 0.00 0.59 0.00 0.00 -0.53 0.00 0.00 54.79 54.85 3kir n ASP 41 Cb 0.01 -0.70 0.00 0.00 -0.64 0.00 0.00 41.12 39.79 3kir n ASP 41 CO 0.00 0.00 0.00 1.87 0.13 0.00 0.00 177.20 179.20 3kir n TRP 42 N -2.00 0.00 -3.73 1.24 -0.00 -1.01 -4.73 117.44 107.21 3kir n TRP 42 Ca 0.04 0.00 -0.29 0.00 -0.00 0.00 0.00 57.50 57.25 3kir n TRP 42 Cb 0.27 0.00 -0.16 0.00 -0.00 0.00 0.00 31.31 31.43 3kir n TRP 42 CO 0.00 0.00 0.00 0.99 -0.00 0.00 0.00 177.69 178.68 3kir s THR 43 N 0.00 0.70 0.56 5.87 2.01 -1.26 -5.02 115.64 118.51 3kir s THR 43 Ca 0.00 -0.99 0.25 0.00 0.31 0.00 0.00 61.69 61.26 3kir s THR 43 Cb 0.00 -1.36 0.35 0.00 0.01 0.00 0.00 72.50 71.50 3kir s THR 43 CO 0.00 -0.45 2.09 1.55 -0.69 0.00 0.00 174.62 177.12 3kir h PRO 44 N 8.17 0.00 -0.53 4.92 0.13 -1.96 -2.96 132.00 139.77 3kir h PRO 44 Ca -0.15 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.98 3kir h PRO 44 Cb 1.06 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.19 3kir h PRO 44 CO 0.41 0.00 0.00 0.27 -0.23 0.00 0.00 178.00 178.45 3kir n ASN 45 N -4.09 4.65 0.00 1.44 0.23 -1.26 -4.73 115.26 111.50 3kir n ASN 45 Ca 0.03 -2.63 0.00 0.00 -0.53 0.00 0.00 54.58 51.44 3kir n ASN 45 Cb 0.34 -0.56 0.00 0.00 -2.08 0.00 0.00 39.78 37.48 3kir n ASN 45 CO 0.00 0.00 0.00 0.55 -0.93 0.00 0.00 177.26 176.88 3kir n VAL 46 N 0.62 0.00 -1.78 3.53 3.14 -1.12 -5.10 118.33 117.63 3kir n VAL 46 Ca 0.24 0.00 -0.01 0.00 -2.96 0.00 0.00 64.34 61.61 3kir n VAL 46 Cb 0.92 0.06 0.00 0.00 -1.06 0.00 0.00 33.84 33.76 3kir n VAL 46 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3kir n ALA 47 N -0.71 -2.58 -2.61 1.55 0.00 -1.26 -5.02 120.51 109.89 3kir n ALA 47 Ca 0.00 0.16 -0.17 0.00 0.00 0.00 0.00 53.44 53.42 3kir n ALA 47 Cb 0.05 -0.60 0.01 0.00 0.00 0.00 0.00 19.45 18.91 3kir n ALA 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kir n MET 48 N -0.68 2.17 -4.03 0.00 0.00 -1.26 -5.03 117.12 108.29 3kir n MET 48 Ca 0.02 -3.84 -0.26 0.00 0.00 0.00 0.00 57.70 53.62 3kir n MET 48 Cb 0.22 -1.71 -0.04 0.00 0.00 0.00 0.00 33.22 31.69 3kir n MET 48 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 175.97 176.17 3kir s GLY 49 N -3.29 2.42 1.12 3.17 0.00 -1.25 -4.11 107.32 105.39 3kir s GLY 49 Ca 0.37 -1.47 -0.12 0.00 0.00 0.00 0.00 44.72 43.50 3kir s GLY 49 CO -0.07 -1.94 1.05 0.99 0.00 0.00 0.00 173.10 173.13 3kir s ASP 50 N -4.10 1.35 -0.66 1.64 1.01 -0.98 -4.62 116.67 110.30 3kir s ASP 50 Ca 0.34 1.53 -0.04 0.00 0.71 0.00 0.00 52.55 55.09 3kir s ASP 50 Cb -0.00 -2.27 0.17 0.00 1.01 0.00 0.00 42.92 41.83 3kir s ASP 50 CO 0.20 -3.98 0.49 -0.36 0.21 0.00 0.00 175.17 171.74 3kir s PHE 51 N -2.54 3.46 0.03 4.23 0.40 -0.10 -4.59 117.98 118.87 3kir s PHE 51 Ca 0.68 -2.61 -0.30 0.00 -0.60 0.00 0.00 56.93 54.09 3kir s PHE 51 Cb -0.24 -3.29 -0.04 0.00 0.51 0.00 0.00 43.02 39.96 3kir s PHE 51 CO 0.63 -0.86 1.11 0.08 0.70 0.00 0.00 175.22 176.88 3kir s VAL 52 N -0.04 4.38 -0.31 -0.44 1.01 -0.73 -1.98 120.40 122.29 3kir s VAL 52 Ca 0.17 1.71 0.03 0.00 0.00 0.00 0.00 61.98 63.89 3kir s VAL 52 Cb -0.19 -4.09 0.08 0.00 0.00 0.00 0.00 36.38 32.18 3kir s VAL 52 CO -0.04 0.12 -0.01 -0.69 0.00 0.00 0.00 175.10 174.48 3kir s VAL 53 N 1.13 2.17 -0.27 2.92 1.01 -0.22 -0.48 120.40 126.66 3kir s VAL 53 Ca 0.56 -2.03 -0.21 0.00 0.00 0.00 0.00 61.98 60.30 3kir s VAL 53 Cb -0.26 -2.48 -0.01 0.00 0.00 0.00 0.00 36.38 33.63 3kir s VAL 53 CO 0.28 -0.38 0.65 -0.69 0.00 0.00 0.00 175.10 174.96 3kir s VAL 54 N 1.01 4.95 0.30 2.92 1.01 -0.07 -1.62 120.40 128.90 3kir s VAL 54 Ca 0.03 1.09 -0.03 0.00 0.00 0.00 0.00 61.98 63.07 3kir s VAL 54 Cb -0.19 -3.98 -0.04 0.00 0.00 0.00 0.00 36.38 32.16 3kir s VAL 54 CO -0.07 -0.05 0.53 0.54 0.00 0.00 0.00 175.10 176.05 3kir s VAL 55 N 2.59 5.08 -0.54 2.92 0.11 0.03 -1.83 120.40 128.75 3kir s VAL 55 Ca 0.27 -0.17 -0.27 0.00 -2.93 0.00 0.00 61.98 58.87 3kir s VAL 55 Cb -0.15 -3.78 0.04 0.00 -1.53 0.00 0.00 36.38 30.96 3kir s VAL 55 CO 0.10 -0.39 0.65 -3.20 -3.33 0.00 0.00 175.10 168.92 3kir n ASN 56 N -1.20 -5.66 -1.84 3.54 4.05 -1.19 -4.49 115.26 108.46 3kir n ASN 56 Ca -0.03 -0.27 0.00 0.00 0.45 0.00 0.00 54.58 54.73 3kir n ASN 56 Cb 0.55 -2.13 0.00 0.00 1.23 0.00 0.00 39.78 39.43 3kir n ASN 56 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 3kir n ALA 57 N -0.79 0.00 -0.04 5.20 0.00 0.29 -4.52 120.51 120.65 3kir n ALA 57 Ca -0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.33 3kir n ALA 57 Cb 0.66 0.00 -0.00 0.00 0.00 0.00 0.00 19.45 20.11 3kir n ALA 57 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 3kir n ASP 58 N 0.00 -0.23 0.00 0.00 5.75 -1.26 -4.41 116.55 116.40 3kir n ASP 58 Ca 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 54.79 54.80 3kir n ASP 58 Cb 0.00 -0.18 0.00 0.00 -1.03 0.00 0.00 41.12 39.91 3kir n ASP 58 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3kir n LYS 59 N -0.23 0.00 -1.08 0.11 4.76 -1.26 -4.82 118.16 115.64 3kir n LYS 59 Ca 0.00 0.00 -0.44 0.00 -2.87 0.00 0.00 58.31 55.00 3kir n LYS 59 Cb 0.01 -0.87 -0.07 0.00 -1.84 0.00 0.00 35.03 32.25 3kir n LYS 59 CO 0.00 0.00 0.00 -0.89 -1.37 0.00 0.00 177.40 175.14 3kir n ILE 60 N 0.00 0.00 -0.78 -0.18 5.41 -0.95 -4.68 119.36 118.18 3kir n ILE 60 Ca 0.00 0.00 -0.29 0.00 1.00 0.00 0.00 62.75 63.46 3kir n ILE 60 Cb 0.00 -0.34 0.21 0.00 -0.71 0.00 0.00 39.64 38.80 3kir n ILE 60 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 176.55 176.42 3kir s ARG 61 N 2.65 0.00 -0.27 0.38 1.81 -0.09 -4.74 118.95 118.69 3kir s ARG 61 Ca 0.74 0.92 -0.08 0.00 -1.72 0.00 0.00 55.73 55.59 3kir s ARG 61 Cb -1.01 -1.66 0.13 0.00 -0.45 0.00 0.00 34.95 31.96 3kir s ARG 61 CO 0.52 -3.13 0.57 0.54 -0.68 0.00 0.00 175.30 173.13 3kir s VAL 62 N -2.65 -0.90 1.30 3.52 0.11 -1.26 -1.79 120.40 118.72 3kir s VAL 62 Ca 0.67 0.04 -0.21 0.00 -2.93 0.00 0.00 61.98 59.55 3kir s VAL 62 Cb -0.22 -0.91 0.32 0.00 -1.53 0.00 0.00 36.38 34.04 3kir s VAL 62 CO 0.61 0.01 1.04 0.42 -3.33 0.00 0.00 175.10 173.85 3kir s THR 63 N 2.81 1.44 0.00 5.04 -4.23 -1.26 -4.75 115.64 114.69 3kir s THR 63 Ca -0.00 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.51 3kir s THR 63 Cb -0.13 -2.31 0.00 0.00 1.34 0.00 0.00 72.50 71.40 3kir s THR 63 CO -0.18 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 174.51 3kir n GLY 64 N 0.02 0.72 2.74 3.99 0.00 -1.26 -3.36 105.19 108.04 3kir n GLY 64 Ca 0.13 -0.75 -0.36 0.00 0.00 0.00 0.00 46.02 45.04 3kir n GLY 64 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3kir n LYS 65 N 0.00 4.48 0.00 1.61 2.85 -1.26 -4.78 118.16 121.07 3kir n LYS 65 Ca 0.00 -4.59 0.00 0.00 -1.05 0.00 0.00 58.31 52.67 3kir n LYS 65 Cb 0.00 -2.38 0.00 0.00 -0.65 0.00 0.00 35.03 32.00 3kir n LYS 65 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 3kir n LYS 66 N -0.18 0.74 -4.39 -1.58 5.02 -1.21 -3.77 118.16 112.79 3kir n LYS 66 Ca 0.43 0.00 -0.31 0.00 -2.02 0.00 0.00 58.31 56.41 3kir n LYS 66 Cb 0.31 -1.07 -0.11 0.00 -0.02 0.00 0.00 35.03 34.15 3kir n LYS 66 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3kir s LEU 67 N -0.82 2.99 0.00 -0.35 1.43 -1.26 -2.86 118.68 117.82 3kir s LEU 67 Ca 0.00 -0.31 0.00 0.00 -1.03 0.00 0.00 54.13 52.79 3kir s LEU 67 Cb 0.00 -1.77 0.00 0.00 0.03 0.00 0.00 46.19 44.45 3kir s LEU 67 CO 0.00 0.23 0.00 -0.62 0.23 0.00 0.00 176.35 176.19 3kir n GLU 68 N 1.16 0.00 0.00 1.70 -0.58 -1.26 -4.57 120.64 117.08 3kir n GLU 68 Ca -0.15 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.59 3kir n GLU 68 Cb 0.52 -3.43 0.00 0.00 -0.57 0.00 0.00 31.44 27.97 3kir n GLU 68 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 3kir n GLN 69 N -2.00 0.50 -2.69 3.49 6.02 -1.25 -5.01 117.38 116.44 3kir n GLN 69 Ca 0.00 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.56 3kir n GLN 69 Cb 0.00 -0.74 -0.03 0.00 1.02 0.00 0.00 30.24 30.49 3kir n GLN 69 CO 0.00 0.00 0.00 0.21 -1.01 0.00 0.00 177.06 176.26 3kir s LYS 70 N -1.49 3.91 -0.17 -1.09 2.20 -1.13 -4.98 119.74 116.99 3kir s LYS 70 Ca 0.00 0.79 -0.06 0.00 -0.36 0.00 0.00 55.97 56.34 3kir s LYS 70 Cb 0.00 -3.80 -0.04 0.00 -1.51 0.00 0.00 37.83 32.49 3kir s LYS 70 CO 0.00 -1.02 0.03 0.42 -0.36 0.00 0.00 175.35 174.43 3kir s ILE 71 N 3.75 4.53 0.11 5.43 1.01 -1.26 -0.79 121.20 133.98 3kir s ILE 71 Ca 0.43 -0.13 -0.10 0.00 0.00 0.00 0.00 60.65 60.85 3kir s ILE 71 Cb -0.11 -3.02 -0.06 0.00 0.01 0.00 0.00 42.46 39.28 3kir s ILE 71 CO 0.20 0.48 0.44 -0.31 0.00 0.00 0.00 174.94 175.75 3kir s TYR 72 N 0.24 3.56 0.10 3.97 4.12 0.29 -4.86 117.35 124.76 3kir s TYR 72 Ca 0.02 0.82 0.09 0.00 0.02 0.00 0.00 57.07 58.02 3kir s TYR 72 Cb -0.13 -2.19 -0.04 0.00 -1.52 0.00 0.00 41.96 38.09 3kir s TYR 72 CO 0.01 0.47 -0.20 0.99 0.02 0.00 0.00 175.55 176.84 3kir s THR 73 N -1.48 2.68 -0.14 -0.71 2.01 -1.26 -0.24 115.64 116.49 3kir s THR 73 Ca 0.36 -1.47 -0.12 0.00 0.31 0.00 0.00 61.69 60.78 3kir s THR 73 Cb -0.14 -2.19 0.04 0.00 0.01 0.00 0.00 72.50 70.22 3kir s THR 73 CO 0.19 0.17 0.37 -0.13 -0.69 0.00 0.00 174.62 174.53 3kir s ARG 74 N -1.91 0.41 -0.12 4.92 0.52 -0.25 -4.96 118.95 117.55 3kir s ARG 74 Ca 0.16 0.56 -0.00 0.00 -0.52 0.00 0.00 55.73 55.92 3kir s ARG 74 Cb -0.10 0.15 0.03 0.00 0.52 0.00 0.00 34.95 35.55 3kir s ARG 74 CO 0.08 -0.07 -0.07 -0.47 0.02 0.00 0.00 175.30 174.78 3kir s TYR 75 N 0.45 1.52 0.20 -0.53 5.04 -1.25 0.16 117.35 122.93 3kir s TYR 75 Ca -0.02 -0.81 -0.14 0.00 -2.44 0.00 0.00 57.07 53.66 3kir s TYR 75 Cb -0.04 -1.25 -0.07 0.00 0.35 0.00 0.00 41.96 40.95 3kir s TYR 75 CO -0.02 -0.53 0.60 -1.54 -1.34 0.00 0.00 175.55 172.71 3kir s SER 76 N 1.70 6.80 0.00 4.32 1.04 -0.30 -4.92 113.70 122.34 3kir s SER 76 Ca 0.04 1.11 0.00 0.00 0.48 0.00 0.00 55.95 57.58 3kir s SER 76 Cb -0.13 -2.30 0.00 0.00 0.10 0.00 0.00 66.02 63.69 3kir s SER 76 CO -0.08 0.01 0.30 0.61 0.98 0.00 0.00 173.24 175.07 3kir n GLY 77 N 0.42 0.00 3.91 7.32 0.00 -1.26 -4.54 105.19 111.04 3kir n GLY 77 Ca -0.02 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.72 3kir n GLY 77 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3kir s TYR 78 N -1.71 3.44 0.22 1.61 1.51 -1.26 -5.02 117.35 116.15 3kir s TYR 78 Ca 0.00 0.80 -0.30 0.00 -1.01 0.00 0.00 57.07 56.56 3kir s TYR 78 Cb 0.00 -2.53 -0.10 0.00 -0.11 0.00 0.00 41.96 39.22 3kir s TYR 78 CO 0.00 -0.56 1.43 -2.14 -1.11 0.00 0.00 175.55 173.17 3kir s PRO 79 N -4.90 4.29 -1.68 -1.71 0.02 -1.26 -2.01 135.00 127.74 3kir s PRO 79 Ca 0.51 2.25 0.00 0.00 0.02 0.00 0.00 61.00 63.78 3kir s PRO 79 Cb -0.10 -3.14 0.00 0.00 0.02 0.00 0.00 34.50 31.28 3kir s PRO 79 CO 0.46 -0.41 0.00 0.41 -0.33 0.00 0.00 177.00 177.13 3kir n GLY 80 N 2.48 0.38 1.33 0.52 0.00 -1.26 -4.87 105.19 103.78 3kir n GLY 80 Ca 0.08 -0.13 -0.04 0.00 0.00 0.00 0.00 46.02 45.92 3kir n GLY 80 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kir n GLY 81 N -0.92 2.63 3.57 -0.02 0.00 -0.85 -4.84 105.19 104.76 3kir n GLY 81 Ca -0.20 -0.44 -0.41 0.00 0.00 0.00 0.00 46.02 44.96 3kir n GLY 81 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3kir s LEU 82 N -1.33 4.26 -0.16 0.99 2.96 -1.26 -1.15 118.68 122.99 3kir s LEU 82 Ca 0.24 0.15 -0.09 0.00 -0.22 0.00 0.00 54.13 54.22 3kir s LEU 82 Cb 0.20 -2.71 -0.05 0.00 0.50 0.00 0.00 46.19 44.13 3kir s LEU 82 CO 0.06 -0.51 0.13 -0.54 -1.32 0.00 0.00 176.35 174.17 3kir s LYS 83 N 2.55 3.84 -0.18 1.98 -0.14 0.42 -4.94 119.74 123.27 3kir s LYS 83 Ca 0.22 -0.18 0.01 0.00 -1.36 0.00 0.00 55.97 54.66 3kir s LYS 83 Cb -0.15 -3.31 0.03 0.00 -1.68 0.00 0.00 37.83 32.72 3kir s LYS 83 CO 0.13 0.53 -0.13 0.15 -0.76 0.00 0.00 175.35 175.27 3kir s LYS 84 N -0.30 2.27 -0.12 1.68 1.02 -1.26 -1.09 119.74 121.95 3kir s LYS 84 Ca 0.11 -0.75 0.02 0.00 0.02 0.00 0.00 55.97 55.38 3kir s LYS 84 Cb -0.11 -2.34 0.01 0.00 -0.52 0.00 0.00 37.83 34.87 3kir s LYS 84 CO 0.01 -0.33 -0.19 0.42 -0.92 0.00 0.00 175.35 174.34 3kir s ILE 85 N 1.40 1.79 0.63 2.17 1.01 0.66 -4.91 121.20 123.96 3kir s ILE 85 Ca 0.02 -0.83 -0.14 0.00 0.00 0.00 0.00 60.65 59.70 3kir s ILE 85 Cb -0.15 -1.59 -0.02 0.00 0.01 0.00 0.00 42.46 40.71 3kir s ILE 85 CO -0.10 0.50 1.06 -2.16 0.00 0.00 0.00 174.94 174.24 3kir s PRO 86 N 0.78 3.15 0.18 2.79 0.04 -1.26 0.10 135.00 140.78 3kir s PRO 86 Ca -0.10 1.13 -0.15 0.00 0.04 0.00 0.00 61.00 61.93 3kir s PRO 86 Cb -0.16 -2.01 0.15 0.00 0.04 0.00 0.00 34.50 32.52 3kir s PRO 86 CO 0.01 -0.94 1.69 1.25 0.04 0.00 0.00 177.00 179.04 3kir h LEU 87 N 0.01 -0.22 -0.79 -3.56 6.46 -1.19 -1.55 115.31 114.47 3kir h LEU 87 Ca -0.46 0.11 0.16 0.00 -0.12 0.00 0.00 57.88 57.58 3kir h LEU 87 Cb 1.22 0.20 -0.15 0.00 -0.73 0.00 0.00 40.66 41.20 3kir h LEU 87 CO 0.57 -0.07 -0.18 -0.33 -0.62 0.00 0.00 178.44 177.81 3kir h GLU 88 N 0.10 0.01 -0.39 1.25 5.08 -1.86 0.12 114.58 118.88 3kir h GLU 88 Ca 0.23 -0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.57 3kir h GLU 88 Cb 0.34 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.56 3kir h GLU 88 CO -0.39 0.00 0.15 0.87 -1.00 0.00 0.00 179.01 178.65 3kir h LYS 89 N 0.01 0.56 0.23 2.33 1.79 -1.66 -0.95 116.57 118.88 3kir h LYS 89 Ca 0.39 -0.07 -0.01 0.00 -2.18 0.00 0.00 60.65 58.77 3kir h LYS 89 Cb 0.60 -0.11 0.00 0.00 -1.58 0.00 0.00 32.23 31.15 3kir h LYS 89 CO -0.80 0.47 -0.11 0.52 -1.08 0.00 0.00 179.45 178.44 3kir h MET 90 N 0.55 -0.30 -0.11 3.15 2.86 -0.52 -1.93 114.93 118.63 3kir h MET 90 Ca 0.14 0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.80 3kir h MET 90 Cb 0.12 0.07 -0.01 0.00 0.06 0.00 0.00 31.60 31.85 3kir h MET 90 CO -0.01 -0.01 0.07 -0.07 1.06 0.00 0.00 176.91 177.95 3kir h LEU 91 N -0.59 0.12 -1.74 1.22 3.38 -1.36 -1.16 115.31 115.17 3kir h LEU 91 Ca -0.03 -0.01 0.21 0.00 0.09 0.00 0.00 57.88 58.14 3kir h LEU 91 Cb 0.43 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 41.12 3kir h LEU 91 CO 0.05 0.10 0.74 0.00 0.09 0.00 0.00 178.44 179.42 3kir h ALA 92 N 1.03 2.55 -1.87 1.53 0.00 -1.12 -3.32 119.26 118.06 3kir h ALA 92 Ca 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 54.91 55.01 3kir h ALA 92 Cb -0.01 0.06 -0.21 0.00 0.00 0.00 0.00 17.79 17.63 3kir h ALA 92 CO -0.01 -1.11 -0.07 -0.08 0.00 0.00 0.00 179.25 177.98 3kir s THR 93 N -4.63 -0.86 -0.38 0.00 -1.32 -0.49 -4.93 115.64 103.04 3kir s THR 93 Ca -0.04 0.00 -0.00 0.00 -1.21 0.00 0.00 61.69 60.44 3kir s THR 93 Cb 0.17 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 70.16 3kir s THR 93 CO 0.58 0.00 0.31 1.41 -2.21 0.00 0.00 174.62 174.71 3kir n HIS 94 N 5.29 -0.69 -0.25 9.09 8.25 -1.18 -4.38 115.22 131.34 3kir n HIS 94 Ca -0.12 0.29 -0.07 0.00 -0.26 0.00 0.00 57.72 57.56 3kir n HIS 94 Cb 0.50 -2.93 0.05 0.00 1.12 0.00 0.00 29.99 28.72 3kir n HIS 94 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 3kir h PRO 95 N -0.60 1.14 0.00 -0.41 0.13 -1.53 -2.73 132.00 128.00 3kir h PRO 95 Ca -0.18 -0.28 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 3kir h PRO 95 Cb 1.11 -0.15 0.00 0.00 0.13 0.00 0.00 31.00 32.09 3kir h PRO 95 CO 0.16 1.01 0.19 1.05 -0.23 0.00 0.00 178.00 180.18 3kir h GLU 96 N 1.08 0.00 0.04 0.86 9.09 -1.91 -1.05 114.58 122.69 3kir h GLU 96 Ca 0.22 0.00 -0.00 0.00 0.05 0.00 0.00 59.36 59.63 3kir h GLU 96 Cb 0.39 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.49 3kir h GLU 96 CO 0.01 0.00 -0.02 -0.09 0.05 0.00 0.00 179.01 178.96 3kir h ARG 97 N 0.00 -0.05 -0.97 1.06 2.43 -1.84 -2.70 114.38 112.31 3kir h ARG 97 Ca 0.00 0.00 0.19 0.00 -0.81 0.00 0.00 59.98 59.36 3kir h ARG 97 Cb 0.37 0.01 -0.18 0.00 -0.42 0.00 0.00 29.97 29.76 3kir h ARG 97 CO 0.00 0.36 -0.26 0.28 -1.51 0.00 0.00 179.97 178.84 3kir h VAL 98 N -0.48 0.02 -0.21 0.20 2.07 -1.34 0.41 116.25 116.92 3kir h VAL 98 Ca -0.01 0.00 -0.15 0.00 0.82 0.00 0.00 66.70 67.37 3kir h VAL 98 Cb 0.44 0.02 0.00 0.00 -1.52 0.00 0.00 31.29 30.23 3kir h VAL 98 CO 0.01 0.00 -0.45 0.25 0.02 0.00 0.00 177.57 177.40 3kir h LEU 99 N -0.00 0.76 0.18 2.57 7.12 -1.69 -3.07 115.31 121.17 3kir h LEU 99 Ca 0.45 -0.56 0.01 0.00 0.13 0.00 0.00 57.88 57.92 3kir h LEU 99 Cb 0.70 -0.22 -0.04 0.00 -0.53 0.00 0.00 40.66 40.57 3kir h LEU 99 CO -1.00 1.17 -0.41 -0.33 -0.13 0.00 0.00 178.44 177.74 3kir h GLU 100 N 0.37 -0.66 -0.80 1.25 5.08 -0.06 -1.84 114.58 117.92 3kir h GLU 100 Ca 0.00 0.05 0.17 0.00 -1.00 0.00 0.00 59.36 58.58 3kir h GLU 100 Cb 1.06 0.15 -0.05 0.00 0.50 0.00 0.00 28.75 30.41 3kir h GLU 100 CO 0.10 -0.44 0.54 1.25 -1.00 0.00 0.00 179.01 179.45 3kir h HIS 101 N -0.69 0.44 -0.20 4.33 2.76 -0.48 0.28 115.15 121.59 3kir h HIS 101 Ca 0.01 0.01 -0.21 0.00 -2.20 0.00 0.00 60.37 57.98 3kir h HIS 101 Cb 0.69 -0.14 0.01 0.00 1.55 0.00 0.00 27.41 29.52 3kir h HIS 101 CO -0.33 0.15 -0.70 0.00 -1.30 0.00 0.00 177.93 175.74 3kir h ALA 102 N 1.63 0.35 -0.21 5.26 0.00 -1.30 -2.55 119.26 122.45 3kir h ALA 102 Ca 0.40 -0.57 -0.11 0.00 0.00 0.00 0.00 54.91 54.63 3kir h ALA 102 Cb 1.02 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.78 3kir h ALA 102 CO -0.12 0.67 -0.30 0.28 0.00 0.00 0.00 179.25 179.79 3kir h VAL 103 N 0.58 1.33 -0.34 0.00 2.07 -0.47 -3.09 116.25 116.32 3kir h VAL 103 Ca -0.03 -1.50 0.07 0.00 0.82 0.00 0.00 66.70 66.06 3kir h VAL 103 Cb 1.32 1.80 -0.07 0.00 -1.52 0.00 0.00 31.29 32.82 3kir h VAL 103 CO 0.15 0.46 -0.15 0.50 0.02 0.00 0.00 177.57 178.55 3kir h LYS 104 N 0.24 -0.09 0.00 1.57 3.64 -1.03 0.13 116.57 121.03 3kir h LYS 104 Ca 0.02 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.41 3kir h LYS 104 Cb 0.87 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.71 3kir h LYS 104 CO 0.07 -0.06 0.00 0.41 -2.27 0.00 0.00 179.45 177.60 3kir n GLY 105 N -1.33 -0.57 0.61 5.01 0.00 -0.96 -1.39 105.19 106.55 3kir n GLY 105 Ca 0.01 0.01 0.06 0.00 0.00 0.00 0.00 46.02 46.10 3kir n GLY 105 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3kir n MET 106 N -1.54 2.76 -4.16 1.61 2.81 0.45 -4.98 117.12 114.06 3kir n MET 106 Ca 0.00 -2.34 -0.28 0.00 -1.81 0.00 0.00 57.70 53.28 3kir n MET 106 Cb 0.02 -1.48 -0.07 0.00 -0.71 0.00 0.00 33.22 30.98 3kir n MET 106 CO 0.00 0.00 0.00 -0.51 1.51 0.00 0.00 175.97 176.97 3kir s LEU 107 N -1.88 3.45 0.47 4.03 1.43 -0.48 -4.94 118.68 120.76 3kir s LEU 107 Ca 0.29 -0.27 -0.23 0.00 -1.03 0.00 0.00 54.13 52.88 3kir s LEU 107 Cb 0.21 -2.12 -0.09 0.00 0.03 0.00 0.00 46.19 44.21 3kir s LEU 107 CO 0.10 0.12 1.06 -2.65 0.23 0.00 0.00 176.35 175.20 3kir n PRO 108 N 0.09 1.36 0.25 1.29 -0.02 -1.26 -4.92 135.00 131.78 3kir n PRO 108 Ca -0.10 0.49 0.12 0.00 -2.02 0.00 0.00 63.50 61.99 3kir n PRO 108 Cb 0.54 -2.16 0.65 0.00 -0.02 0.00 0.00 33.50 32.51 3kir n PRO 108 CO 0.00 0.00 0.00 0.87 1.98 0.00 0.00 175.50 178.35 3kir h LYS 109 N 1.37 0.00 0.00 -0.52 1.57 -1.94 -3.32 116.57 113.73 3kir h LYS 109 Ca -0.46 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.32 3kir h LYS 109 Cb 1.33 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.64 3kir h LYS 109 CO 0.56 0.15 0.00 0.41 -0.57 0.00 0.00 179.45 180.00 3kir n GLY 110 N -0.46 -2.16 0.18 3.86 0.00 -1.26 -4.78 105.19 100.57 3kir n GLY 110 Ca -0.01 -1.43 0.05 0.00 0.00 0.00 0.00 46.02 44.62 3kir n GLY 110 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3kir h PRO 111 N 0.00 0.00 -0.01 1.61 0.11 -1.98 -2.39 132.00 129.34 3kir h PRO 111 Ca 0.00 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.09 3kir h PRO 111 Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.11 3kir h PRO 111 CO 0.00 0.39 -0.08 1.25 -0.21 0.00 0.00 178.00 179.36 3kir h LEU 112 N 0.00 0.08 -2.47 2.35 5.85 -1.92 0.02 115.31 119.22 3kir h LEU 112 Ca -0.00 -0.73 -0.00 0.00 0.84 0.00 0.00 57.88 57.98 3kir h LEU 112 Cb 0.89 -0.02 -0.00 0.00 0.37 0.00 0.00 40.66 41.90 3kir h LEU 112 CO 0.05 0.80 -0.01 1.23 -0.34 0.00 0.00 178.44 180.17 3kir h GLY 113 N -0.64 0.00 1.59 3.75 0.00 -1.64 1.00 103.07 107.13 3kir h GLY 113 Ca -0.01 0.00 -0.26 0.00 0.00 0.00 0.00 47.33 47.06 3kir h GLY 113 CO 0.02 0.00 -1.14 -0.09 0.00 0.00 0.00 176.54 175.33 3kir h ARG 114 N 0.00 0.33 -0.07 4.80 2.43 -1.30 -2.53 114.38 118.05 3kir h ARG 114 Ca -0.00 -0.47 -0.20 0.00 -0.81 0.00 0.00 59.98 58.50 3kir h ARG 114 Cb 0.03 0.16 -0.00 0.00 -0.42 0.00 0.00 29.97 29.74 3kir h ARG 114 CO 0.00 1.18 -0.79 -0.09 -1.51 0.00 0.00 179.97 178.76 3kir h ARG 115 N 0.13 0.45 -0.12 0.20 2.43 0.15 -3.04 114.38 114.58 3kir h ARG 115 Ca -0.12 -0.40 -0.09 0.00 -0.81 0.00 0.00 59.98 58.56 3kir h ARG 115 Cb 1.83 0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 31.46 3kir h ARG 115 CO 0.19 1.04 -0.33 -0.07 -1.51 0.00 0.00 179.97 179.29 3kir h LEU 116 N 0.29 0.24 -2.04 3.80 3.38 0.85 -1.97 115.31 119.87 3kir h LEU 116 Ca -0.05 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 57.83 3kir h LEU 116 Cb 1.39 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 42.07 3kir h LEU 116 CO 0.14 0.56 -0.05 0.15 0.09 0.00 0.00 178.44 179.33 3kir h PHE 117 N 0.21 0.00 0.00 1.13 3.57 -1.32 -1.34 116.94 119.18 3kir h PHE 117 Ca 0.03 0.00 -0.05 0.00 3.53 0.00 0.00 57.97 61.48 3kir h PHE 117 Cb 0.68 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.42 3kir h PHE 117 CO 0.01 0.05 -0.22 0.87 -2.23 0.00 0.00 178.31 176.79 3kir h LYS 118 N 0.00 0.00 0.00 1.11 1.57 -1.41 -2.44 116.57 115.40 3kir h LYS 118 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3kir h LYS 118 Cb 0.11 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.42 3kir h LYS 118 CO 0.01 0.22 0.00 0.54 -0.57 0.00 0.00 179.45 179.65 3kir n ARG 119 N -3.37 0.98 -4.07 3.15 5.12 -0.51 -4.68 116.66 113.29 3kir n ARG 119 Ca 0.00 0.00 -0.35 0.00 -1.93 0.00 0.00 57.85 55.57 3kir n ARG 119 Cb 0.43 -1.16 -0.13 0.00 -1.16 0.00 0.00 32.46 30.45 3kir n ARG 119 CO 0.00 0.00 0.00 -1.17 -1.93 0.00 0.00 177.63 174.53 3kir s LEU 120 N -1.31 3.25 -0.26 0.55 1.98 -0.92 -1.77 118.68 120.20 3kir s LEU 120 Ca 0.15 -0.21 0.02 0.00 -2.89 0.00 0.00 54.13 51.20 3kir s LEU 120 Cb 0.07 -1.82 0.06 0.00 0.66 0.00 0.00 46.19 45.16 3kir s LEU 120 CO 0.11 0.06 -0.07 -0.54 -1.89 0.00 0.00 176.35 174.03 3kir s LYS 121 N 1.01 1.88 -0.11 1.98 3.01 0.37 -5.01 119.74 122.87 3kir s LYS 121 Ca 0.02 -1.24 -0.01 0.00 -1.01 0.00 0.00 55.97 53.73 3kir s LYS 121 Cb -0.14 -2.77 -0.03 0.00 -1.01 0.00 0.00 37.83 33.88 3kir s LYS 121 CO 0.02 -0.62 -0.06 0.08 0.51 0.00 0.00 175.35 175.28 3kir s VAL 122 N 1.22 3.78 0.20 3.17 1.01 -1.26 -0.89 120.40 127.64 3kir s VAL 122 Ca -0.05 -0.43 0.00 0.00 0.00 0.00 0.00 61.98 61.50 3kir s VAL 122 Cb -0.19 -2.59 -0.04 0.00 0.00 0.00 0.00 36.38 33.55 3kir s VAL 122 CO -0.06 0.56 0.09 -0.31 0.00 0.00 0.00 175.10 175.38 3kir s TYR 123 N -0.32 1.23 -0.18 5.22 1.51 -0.76 -4.95 117.35 119.10 3kir s TYR 123 Ca 0.05 -1.25 0.01 0.00 -1.01 0.00 0.00 57.07 54.86 3kir s TYR 123 Cb -0.12 -0.67 0.04 0.00 -0.11 0.00 0.00 41.96 41.10 3kir s TYR 123 CO 0.02 -0.48 -0.10 0.00 -1.11 0.00 0.00 175.55 173.89 3kir s ALA 124 N -3.96 1.88 0.00 3.71 0.00 -1.26 0.11 121.76 122.23 3kir s ALA 124 Ca 0.34 -1.09 0.00 0.00 0.00 0.00 0.00 51.96 51.22 3kir s ALA 124 Cb 0.07 -1.22 0.00 0.00 0.00 0.00 0.00 23.12 21.98 3kir s ALA 124 CO 0.10 -0.75 0.00 0.41 0.00 0.00 0.00 175.76 175.52 3kir n GLY 125 N 4.73 -1.48 0.00 0.00 0.00 -1.26 -4.79 105.19 102.40 3kir n GLY 125 Ca -0.14 0.58 0.00 0.00 0.00 0.00 0.00 46.02 46.46 3kir n GLY 125 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kir n PRO 126 N -0.27 3.05 -1.13 1.61 -0.04 -1.26 -4.82 135.00 132.15 3kir n PRO 126 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 3kir n PRO 126 Cb 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.46 3kir n PRO 126 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 3kir n ASP 127 N 0.00 -1.50 -4.37 3.54 9.92 -1.26 -4.62 116.55 118.25 3kir n ASP 127 Ca 0.00 0.00 -0.39 0.00 -0.53 0.00 0.00 54.79 53.87 3kir n ASP 127 Cb 0.00 -0.75 -0.12 0.00 -0.64 0.00 0.00 41.12 39.61 3kir n ASP 127 CO 0.00 0.00 0.00 -1.38 0.13 0.00 0.00 177.20 175.95 3kir s HIS 128 N 0.00 3.22 0.60 1.24 -3.43 -1.26 -4.92 115.29 110.74 3kir s HIS 128 Ca 0.00 -0.93 0.03 0.00 -0.80 0.00 0.00 55.06 53.36 3kir s HIS 128 Cb 0.00 -2.38 0.17 0.00 -1.43 0.00 0.00 32.58 28.94 3kir s HIS 128 CO 0.00 -0.61 1.06 -1.00 -2.00 0.00 0.00 174.74 172.19 3kir h PRO 129 N 8.37 0.00 -5.63 -0.38 0.13 -2.02 -3.41 132.00 129.06 3kir h PRO 129 Ca -0.27 0.00 -0.58 0.00 -0.87 0.00 0.00 66.00 64.28 3kir h PRO 129 Cb 1.11 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 32.15 3kir h PRO 129 CO 0.64 0.00 -0.22 -1.01 -0.23 0.00 0.00 178.00 177.18 3kir s HIS 130 N -3.84 3.49 -0.51 1.56 3.76 -1.26 -4.95 115.29 113.54 3kir s HIS 130 Ca -0.00 0.76 0.03 0.00 -0.15 0.00 0.00 55.06 55.70 3kir s HIS 130 Cb 0.01 -2.45 0.42 0.00 1.11 0.00 0.00 32.58 31.67 3kir s HIS 130 CO 0.03 0.21 1.44 1.04 -0.85 0.00 0.00 174.74 176.61 3kir n GLN 131 N 3.60 3.25 -1.33 1.40 1.13 -1.26 -4.65 117.38 119.52 3kir n GLN 131 Ca -0.09 -4.05 -0.32 0.00 -1.94 0.00 0.00 57.00 50.59 3kir n GLN 131 Cb 0.52 -2.27 0.10 0.00 0.11 0.00 0.00 30.24 28.70 3kir n GLN 131 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 3kir n ALA 132 N -0.62 6.16 0.00 -1.58 0.00 -1.26 -5.01 120.51 118.20 3kir n ALA 132 Ca 0.47 -3.38 0.00 0.00 0.00 0.00 0.00 53.44 50.52 3kir n ALA 132 Cb 0.66 -1.67 0.00 0.00 0.00 0.00 0.00 19.45 18.45 3kir n ALA 132 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3kir n GLN 133 N -0.96 0.00 0.00 0.00 7.27 -1.26 -4.83 117.38 117.60 3kir n GLN 133 Ca 0.62 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.69 3kir n GLN 133 Cb 0.86 0.00 0.00 0.00 2.41 0.00 0.00 30.24 33.51 3kir n GLN 133 CO 0.00 0.00 0.00 2.89 0.07 0.00 0.00 177.06 180.02 3kir n ARG 134 N 0.00 0.00 -1.53 3.69 1.85 -1.26 -5.00 116.66 114.42 3kir n ARG 134 Ca 0.00 0.00 -0.33 0.00 -1.00 0.00 0.00 57.85 56.52 3kir n ARG 134 Cb 0.00 0.00 -0.11 0.00 -1.05 0.00 0.00 32.46 31.30 3kir n ARG 134 CO 0.00 0.00 0.00 -2.30 -0.01 0.00 0.00 177.63 175.32 3kir n PRO 135 N 0.00 0.46 -1.78 2.89 -0.02 -1.15 -4.17 135.00 131.24 3kir n PRO 135 Ca 0.00 -0.12 -0.41 0.00 -2.02 0.00 0.00 63.50 60.94 3kir n PRO 135 Cb 0.00 -2.46 -0.01 0.00 -0.02 0.00 0.00 33.50 31.01 3kir n PRO 135 CO 0.00 0.00 0.00 -2.00 1.98 0.00 0.00 175.50 175.48 3kir s GLU 136 N 8.46 4.11 0.07 -0.52 2.12 -1.26 -3.21 118.70 128.47 3kir s GLU 136 Ca 1.16 2.59 0.09 0.00 0.36 0.00 0.00 54.97 59.17 3kir s GLU 136 Cb -0.65 -2.99 -0.03 0.00 0.26 0.00 0.00 34.13 30.71 3kir s GLU 136 CO 0.36 -0.60 -0.24 0.15 -0.54 0.00 0.00 175.26 174.39 3kir s LYS 137 N -1.19 1.78 0.00 4.30 1.02 -0.11 -4.89 119.74 120.65 3kir s LYS 137 Ca 0.59 -1.13 0.08 0.00 0.02 0.00 0.00 55.97 55.52 3kir s LYS 137 Cb -0.48 -2.02 0.06 0.00 -0.52 0.00 0.00 37.83 34.87 3kir s LYS 137 CO 0.55 0.50 0.75 1.28 -0.92 0.00 0.00 175.35 177.51