#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kir n HIS 3 N 0.00 1.67 -0.39 -1.55 8.25 -1.26 -4.59 115.22 117.36 3kir n HIS 3 Ca 0.00 0.56 0.00 0.00 -0.26 0.00 0.00 57.72 58.02 3kir n HIS 3 Cb 0.00 -2.37 0.00 0.00 1.12 0.00 0.00 29.99 28.74 3kir n HIS 3 CO 0.00 0.00 0.00 -0.11 0.64 0.00 0.00 176.34 176.87 3kir n LEU 4 N 2.34 -1.35 0.00 2.41 7.94 -1.26 -5.01 117.00 122.07 3kir n LEU 4 Ca 0.15 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 55.05 3kir n LEU 4 Cb 0.25 -0.68 0.00 0.00 0.53 0.00 0.00 43.42 43.53 3kir n LEU 4 CO 0.62 0.00 0.00 0.29 -1.11 0.00 0.00 177.39 177.19 3kir n LYS 5 N 0.97 0.00 -4.38 1.96 4.76 -1.26 -5.10 118.16 115.11 3kir n LYS 5 Ca 0.00 0.00 -0.26 0.00 -2.87 0.00 0.00 58.31 55.18 3kir n LYS 5 Cb 0.00 0.00 -0.10 0.00 -1.84 0.00 0.00 35.03 33.09 3kir n LYS 5 CO 0.00 0.00 0.00 -1.54 -1.37 0.00 0.00 177.40 174.49 3kir s SER 6 N 0.00 3.82 0.44 4.39 1.04 -1.26 -5.16 113.70 116.97 3kir s SER 6 Ca 0.00 -0.78 0.07 0.00 0.48 0.00 0.00 55.95 55.71 3kir s SER 6 Cb 0.00 -0.46 -0.04 0.00 0.10 0.00 0.00 66.02 65.62 3kir s SER 6 CO 0.00 0.09 0.20 -0.83 0.98 0.00 0.00 173.24 173.68 3kir s GLY 7 N -2.96 2.39 0.00 7.32 0.00 -1.26 -5.00 107.32 107.81 3kir s GLY 7 Ca 0.25 -1.85 0.00 0.00 0.00 0.00 0.00 44.72 43.12 3kir s GLY 7 CO 0.13 -1.93 0.00 0.54 0.00 0.00 0.00 173.10 171.84 3kir n ARG 8 N -1.32 0.00 -2.20 2.90 5.12 -1.26 -5.10 116.66 114.79 3kir n ARG 8 Ca -0.02 0.00 -0.35 0.00 -1.93 0.00 0.00 57.85 55.54 3kir n ARG 8 Cb 0.65 0.00 0.01 0.00 -1.16 0.00 0.00 32.46 31.96 3kir n ARG 8 CO 0.00 0.00 0.00 -1.59 -1.93 0.00 0.00 177.63 174.11 3kir s LYS 9 N -0.12 3.28 -0.31 5.56 -2.85 -1.26 -5.04 119.74 119.00 3kir s LYS 9 Ca 0.00 1.68 -0.00 0.00 -1.00 0.00 0.00 55.97 56.64 3kir s LYS 9 Cb 0.00 -2.01 0.19 0.00 -2.06 0.00 0.00 37.83 33.95 3kir s LYS 9 CO 0.00 -0.92 0.77 -0.51 0.10 0.00 0.00 175.35 174.79 3kir s LEU 10 N -3.82 -1.16 0.70 2.77 1.43 -1.26 -5.11 118.68 112.23 3kir s LEU 10 Ca 0.73 0.04 -0.03 0.00 -1.03 0.00 0.00 54.13 53.84 3kir s LEU 10 Cb -0.26 1.70 0.10 0.00 0.03 0.00 0.00 46.19 47.76 3kir s LEU 10 CO 0.29 -0.20 0.98 0.21 0.23 0.00 0.00 176.35 177.86 3kir s ASN 11 N 2.74 4.53 0.30 2.29 3.84 -1.26 -4.96 114.94 122.42 3kir s ASN 11 Ca 0.17 -0.06 0.00 0.00 0.21 0.00 0.00 52.86 53.18 3kir s ASN 11 Cb -0.06 -0.46 0.00 0.00 -0.55 0.00 0.00 41.25 40.18 3kir s ASN 11 CO -0.23 -1.73 0.00 0.54 -2.79 0.00 0.00 177.10 172.89 3kir n ARG 12 N -2.83 -1.74 -2.11 0.43 1.74 -1.26 -4.66 116.66 106.22 3kir n ARG 12 Ca 0.12 1.38 -0.28 0.00 -0.77 0.00 0.00 57.85 58.30 3kir n ARG 12 Cb 0.60 -2.05 0.06 0.00 -1.02 0.00 0.00 32.46 30.06 3kir n ARG 12 CO 0.00 0.00 0.00 -3.38 -1.52 0.00 0.00 177.63 172.73 3kir s HIS 13 N -3.28 3.08 0.07 -1.55 -3.43 -1.26 -4.71 115.29 104.21 3kir s HIS 13 Ca 0.00 0.68 -0.18 0.00 -0.80 0.00 0.00 55.06 54.76 3kir s HIS 13 Cb 0.00 -3.14 -0.06 0.00 -1.43 0.00 0.00 32.58 27.95 3kir s HIS 13 CO 0.00 -1.32 1.30 0.66 -2.00 0.00 0.00 174.74 173.38 3kir h SER 14 N -0.62 -1.00 -0.84 7.38 4.64 -1.98 0.20 113.55 121.33 3kir h SER 14 Ca -0.45 0.13 0.16 0.00 -0.47 0.00 0.00 61.79 61.16 3kir h SER 14 Cb 1.29 0.41 -0.16 0.00 -0.31 0.00 0.00 62.40 63.63 3kir h SER 14 CO 0.62 -0.22 -0.23 -1.28 -0.87 0.00 0.00 176.83 174.85 3kir h SER 15 N -0.23 -0.83 0.17 4.97 0.87 -2.00 -0.33 113.55 116.17 3kir h SER 15 Ca 0.04 0.25 -0.01 0.00 -1.23 0.00 0.00 61.79 60.84 3kir h SER 15 Cb 0.33 0.54 0.00 0.00 -0.44 0.00 0.00 62.40 62.83 3kir h SER 15 CO -0.31 -0.28 -0.08 -0.74 -0.53 0.00 0.00 176.83 174.88 3kir h HIS 16 N -0.01 -0.21 -0.95 2.24 -0.00 -1.84 -2.81 115.15 111.57 3kir h HIS 16 Ca 0.39 -0.01 0.17 0.00 -0.00 0.00 0.00 60.37 60.92 3kir h HIS 16 Cb 0.61 0.07 -0.08 0.00 -0.00 0.00 0.00 27.41 28.01 3kir h HIS 16 CO -0.67 0.13 0.60 -0.09 -0.00 0.00 0.00 177.93 177.90 3kir h ARG 17 N -0.59 0.69 0.09 5.26 2.43 0.24 0.98 114.38 123.49 3kir h ARG 17 Ca -0.02 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.10 3kir h ARG 17 Cb 0.44 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 29.83 3kir h ARG 17 CO 0.04 0.45 -0.04 1.25 -1.51 0.00 0.00 179.97 180.16 3kir h LEU 18 N 0.71 -0.10 -1.20 3.80 6.46 -1.08 -2.66 115.31 121.23 3kir h LEU 18 Ca 0.50 -0.29 0.18 0.00 -0.12 0.00 0.00 57.88 58.15 3kir h LEU 18 Cb 0.83 0.03 -0.09 0.00 -0.73 0.00 0.00 40.66 40.70 3kir h LEU 18 CO -0.26 0.24 0.61 0.00 -0.62 0.00 0.00 178.44 178.41 3kir h ALA 19 N 0.40 1.83 0.51 1.25 0.00 -0.94 -1.12 119.26 121.20 3kir h ALA 19 Ca -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 3kir h ALA 19 Cb 0.39 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 3kir h ALA 19 CO 0.02 -0.15 -0.44 1.25 0.00 0.00 0.00 179.25 179.94 3kir h LEU 20 N 0.68 -1.17 -0.65 0.00 5.85 -0.56 0.66 115.31 120.11 3kir h LEU 20 Ca 0.52 0.09 0.14 0.00 0.84 0.00 0.00 57.88 59.46 3kir h LEU 20 Cb 0.90 0.38 -0.10 0.00 0.37 0.00 0.00 40.66 42.20 3kir h LEU 20 CO -0.28 -0.60 0.06 1.88 -0.34 0.00 0.00 178.44 179.16 3kir h TYR 21 N -0.92 0.07 0.73 1.25 0.99 -0.97 -0.54 116.97 117.57 3kir h TYR 21 Ca -0.07 0.04 -0.04 0.00 2.00 0.00 0.00 58.73 60.67 3kir h TYR 21 Cb 0.78 0.07 0.01 0.00 1.00 0.00 0.00 36.73 38.59 3kir h TYR 21 CO -0.19 -0.13 -0.35 0.00 -0.00 0.00 0.00 178.16 177.49 3kir h ARG 22 N 0.17 -0.94 -0.78 4.88 3.08 -0.97 0.13 114.38 119.95 3kir h ARG 22 Ca 0.35 0.06 0.20 0.00 0.07 0.00 0.00 59.98 60.66 3kir h ARG 22 Cb 0.58 0.21 -0.04 0.00 0.08 0.00 0.00 29.97 30.79 3kir h ARG 22 CO -0.52 -0.61 0.54 -0.91 -1.07 0.00 0.00 179.97 177.40 3kir h ASN 23 N -1.02 0.19 0.04 7.04 -0.26 -0.44 0.19 115.58 121.32 3kir h ASN 23 Ca -0.10 0.02 -0.00 0.00 -0.56 0.00 0.00 56.30 55.66 3kir h ASN 23 Cb 0.76 -0.02 0.00 0.00 -1.06 0.00 0.00 38.32 38.00 3kir h ASN 23 CO 0.16 0.08 -0.02 1.56 -1.06 0.00 0.00 177.43 178.16 3kir h GLN 24 N 0.20 -0.05 -0.50 0.81 4.20 -0.84 -2.82 115.11 116.11 3kir h GLN 24 Ca 0.39 0.00 0.09 0.00 0.06 0.00 0.00 58.65 59.19 3kir h GLN 24 Cb 1.22 0.01 -0.08 0.00 0.30 0.00 0.00 27.48 28.94 3kir h GLN 24 CO -0.08 0.62 0.02 0.00 -0.67 0.00 0.00 178.83 178.72 3kir h ALA 25 N 0.02 0.49 -0.51 3.87 0.00 0.66 0.28 119.26 124.07 3kir h ALA 25 Ca -0.00 0.14 0.10 0.00 0.00 0.00 0.00 54.91 55.14 3kir h ALA 25 Cb 0.69 0.23 -0.08 0.00 0.00 0.00 0.00 17.79 18.63 3kir h ALA 25 CO 0.01 -0.38 0.03 0.87 0.00 0.00 0.00 179.25 179.78 3kir h LYS 26 N 0.13 0.15 0.54 0.00 1.57 -0.76 0.37 116.57 118.57 3kir h LYS 26 Ca 0.25 -0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 59.00 3kir h LYS 26 Cb 0.37 -0.03 0.01 0.00 0.08 0.00 0.00 32.23 32.65 3kir h LYS 26 CO -0.40 0.10 -0.26 0.77 -0.57 0.00 0.00 179.45 179.09 3kir h SER 27 N 0.15 -0.61 -0.12 0.86 0.02 -0.66 -2.46 113.55 110.72 3kir h SER 27 Ca 0.26 0.02 0.04 0.00 -0.84 0.00 0.00 61.79 61.26 3kir h SER 27 Cb 0.38 0.16 -0.00 0.00 0.14 0.00 0.00 62.40 63.08 3kir h SER 27 CO -0.40 -0.43 0.16 0.25 -1.14 0.00 0.00 176.83 175.27 3kir h LEU 28 N -0.72 0.00 -3.67 5.07 6.46 -0.11 0.14 115.31 122.48 3kir h LEU 28 Ca -0.07 0.00 -0.13 0.00 -0.12 0.00 0.00 57.88 57.55 3kir h LEU 28 Cb 0.55 0.00 -0.08 0.00 -0.73 0.00 0.00 40.66 40.40 3kir h LEU 28 CO 0.12 0.00 0.16 0.18 -0.62 0.00 0.00 178.44 178.29 3kir n LEU 29 N -3.66 5.91 0.00 2.25 4.32 0.08 -1.82 117.00 124.08 3kir n LEU 29 Ca 0.00 -3.13 0.00 0.00 -0.02 0.00 0.00 56.01 52.87 3kir n LEU 29 Cb 0.27 -0.72 0.00 0.00 -1.62 0.00 0.00 43.42 41.35 3kir n LEU 29 CO 0.25 0.75 -0.25 0.41 -1.22 0.00 0.00 177.39 177.34 3kir n THR 30 N 0.10 0.00 0.28 -5.08 -1.04 0.34 -4.80 114.28 104.08 3kir n THR 30 Ca 0.36 0.00 0.03 0.00 -2.04 0.00 0.00 64.05 62.40 3kir n THR 30 Cb 1.31 -0.45 -0.03 0.00 -1.82 0.00 0.00 70.33 69.33 3kir n THR 30 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 3kir n HIS 31 N -1.36 0.00 0.00 -1.42 8.25 -0.42 -5.00 115.22 115.27 3kir n HIS 31 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 3kir n HIS 31 Cb 0.25 -0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.36 3kir n HIS 31 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kir n GLY 32 N 1.15 1.34 2.87 -1.41 0.00 -0.76 -4.82 105.19 103.56 3kir n GLY 32 Ca 0.01 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.79 3kir n GLY 32 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kir s ARG 33 N 0.00 1.14 0.15 1.61 3.00 -1.26 -1.45 118.95 122.14 3kir s ARG 33 Ca 0.00 -0.12 0.11 0.00 0.00 0.00 0.00 55.73 55.72 3kir s ARG 33 Cb 0.00 -1.27 -0.04 0.00 0.00 0.00 0.00 34.95 33.64 3kir s ARG 33 CO 0.00 -0.24 -0.25 0.42 0.00 0.00 0.00 175.30 175.24 3kir s ILE 34 N 1.63 2.22 -0.19 1.52 -1.09 0.03 -4.96 121.20 120.37 3kir s ILE 34 Ca 0.02 -1.85 -0.00 0.00 -2.23 0.00 0.00 60.65 56.58 3kir s ILE 34 Cb -0.13 -2.00 0.05 0.00 -1.58 0.00 0.00 42.46 38.80 3kir s ILE 34 CO -0.05 -0.03 -0.05 -0.89 -1.23 0.00 0.00 174.94 172.69 3kir s THR 35 N -1.36 1.22 0.00 2.92 2.01 -1.26 0.03 115.64 119.20 3kir s THR 35 Ca 0.16 -0.80 0.00 0.00 0.31 0.00 0.00 61.69 61.36 3kir s THR 35 Cb -0.09 -1.43 0.00 0.00 0.01 0.00 0.00 72.50 70.99 3kir s THR 35 CO 0.07 0.06 0.00 0.35 -0.69 0.00 0.00 174.62 174.41 3kir n THR 36 N 4.82 0.00 -2.91 -0.82 -2.24 -0.52 -4.96 114.28 107.65 3kir n THR 36 Ca -0.12 0.00 -0.33 0.00 -2.27 0.00 0.00 64.05 61.32 3kir n THR 36 Cb 0.47 0.00 -0.07 0.00 -2.10 0.00 0.00 70.33 68.63 3kir n THR 36 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 3kir s THR 37 N -0.04 4.45 0.09 4.28 -4.23 -1.26 -0.65 115.64 118.28 3kir s THR 37 Ca 0.00 1.38 -0.21 0.00 -1.18 0.00 0.00 61.69 61.68 3kir s THR 37 Cb 0.00 -3.66 -0.07 0.00 1.34 0.00 0.00 72.50 70.11 3kir s THR 37 CO 0.00 -0.21 1.35 0.58 -0.54 0.00 0.00 174.62 175.80 3kir h VAL 38 N 2.04 0.00 -0.18 2.29 2.07 -1.74 -1.16 116.25 119.57 3kir h VAL 38 Ca -0.48 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.09 3kir h VAL 38 Cb 1.18 0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 30.89 3kir h VAL 38 CO 0.63 0.00 -0.24 -0.65 0.02 0.00 0.00 177.57 177.32 3kir h PRO 39 N -0.24 -0.27 -0.92 1.57 0.11 -1.94 0.63 132.00 130.94 3kir h PRO 39 Ca 0.05 0.02 0.21 0.00 0.11 0.00 0.00 66.00 66.39 3kir h PRO 39 Cb 0.38 0.06 -0.07 0.00 0.11 0.00 0.00 31.00 31.48 3kir h PRO 39 CO -0.40 -0.18 0.61 0.87 -0.21 0.00 0.00 178.00 178.68 3kir h LYS 40 N -0.28 0.40 0.25 1.05 1.57 -1.88 -1.71 116.57 115.97 3kir h LYS 40 Ca 0.12 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 3kir h LYS 40 Cb 0.46 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.68 3kir h LYS 40 CO -0.34 0.26 -0.12 0.00 -0.57 0.00 0.00 179.45 178.68 3kir h ALA 41 N 1.61 -0.45 -1.37 3.86 0.00 0.10 -2.17 119.26 120.83 3kir h ALA 41 Ca 0.48 -0.07 0.40 0.00 0.00 0.00 0.00 54.91 55.72 3kir h ALA 41 Cb 1.20 0.13 -0.05 0.00 0.00 0.00 0.00 17.79 19.07 3kir h ALA 41 CO -0.19 -0.43 1.11 0.87 0.00 0.00 0.00 179.25 180.61 3kir h LYS 42 N -0.78 0.00 0.00 0.00 1.57 -0.56 0.48 116.57 117.28 3kir h LYS 42 Ca -0.03 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.72 3kir h LYS 42 Cb 0.26 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.57 3kir h LYS 42 CO 0.06 0.00 -0.13 1.49 -0.57 0.00 0.00 179.45 180.30 3kir h GLU 43 N 0.00 0.00 -0.84 3.15 4.57 -1.36 -3.31 114.58 116.80 3kir h GLU 43 Ca 0.65 -0.01 0.24 0.00 -1.18 0.00 0.00 59.36 59.07 3kir h GLU 43 Cb 2.87 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 31.43 3kir h GLU 43 CO -0.01 1.00 0.60 1.25 -1.18 0.00 0.00 179.01 180.68 3kir h LEU 44 N -0.99 0.02 0.00 1.64 7.12 0.58 -3.23 115.31 120.44 3kir h LEU 44 Ca -0.04 0.00 0.00 0.00 0.13 0.00 0.00 57.88 57.98 3kir h LEU 44 Cb 1.04 -0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.17 3kir h LEU 44 CO -0.02 0.01 0.00 -1.14 -0.13 0.00 0.00 178.44 177.16 3kir n ARG 45 N -4.30 0.00 0.18 1.25 0.63 -0.39 -1.62 116.66 112.41 3kir n ARG 45 Ca 0.17 0.05 0.14 0.00 -0.92 0.00 0.00 57.85 57.29 3kir n ARG 45 Cb 0.89 -0.57 0.47 0.00 0.45 0.00 0.00 32.46 33.71 3kir n ARG 45 CO 0.00 0.00 0.00 0.78 -2.51 0.00 0.00 177.63 175.90 3kir h GLY 46 N 0.00 0.00 1.23 5.14 0.00 -1.75 0.11 103.07 107.79 3kir h GLY 46 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 47.33 47.06 3kir h GLY 46 CO 0.00 0.00 -1.09 -2.75 0.00 0.00 0.00 176.54 172.70 3kir h PHE 47 N 0.00 1.03 -0.10 5.60 3.57 -1.54 -3.00 116.94 122.50 3kir h PHE 47 Ca 0.14 -0.58 -0.05 0.00 3.53 0.00 0.00 57.97 61.01 3kir h PHE 47 Cb 1.64 -0.11 -0.00 0.00 2.79 0.00 0.00 35.95 40.27 3kir h PHE 47 CO 0.00 1.42 -0.13 0.28 -2.23 0.00 0.00 178.31 177.65 3kir h VAL 48 N 0.37 1.37 -0.53 1.41 2.07 0.00 -3.24 116.25 117.70 3kir h VAL 48 Ca -0.14 -1.34 0.05 0.00 0.82 0.00 0.00 66.70 66.09 3kir h VAL 48 Cb 1.75 2.02 -0.08 0.00 -1.52 0.00 0.00 31.29 33.46 3kir h VAL 48 CO 0.21 0.38 -0.46 0.44 0.02 0.00 0.00 177.57 178.16 3kir h ASP 49 N -0.15 -1.61 -0.98 0.57 5.19 -1.54 0.26 116.42 118.15 3kir h ASP 49 Ca 0.01 0.23 0.32 0.00 -0.62 0.00 0.00 57.03 56.97 3kir h ASP 49 Cb 0.67 0.68 -0.16 0.00 0.18 0.00 0.00 39.33 40.71 3kir h ASP 49 CO 0.03 -0.27 0.47 -0.74 -3.12 0.00 0.00 179.24 175.61 3kir h HIS 50 N -0.19 0.74 -0.23 4.55 2.76 -1.57 0.24 115.15 121.46 3kir h HIS 50 Ca 0.09 0.04 -0.15 0.00 -2.20 0.00 0.00 60.37 58.15 3kir h HIS 50 Cb 0.42 -0.16 0.00 0.00 1.55 0.00 0.00 27.41 29.22 3kir h HIS 50 CO -0.83 -0.26 -0.45 -0.07 -1.30 0.00 0.00 177.93 175.02 3kir h LEU 51 N 0.22 0.79 0.66 0.26 4.07 -0.63 -0.67 115.31 120.01 3kir h LEU 51 Ca 0.72 -0.55 -0.03 0.00 0.08 0.00 0.00 57.88 58.10 3kir h LEU 51 Cb 1.66 -0.23 -0.00 0.00 1.08 0.00 0.00 40.66 43.17 3kir h LEU 51 CO -0.67 1.19 -0.42 0.40 -1.08 0.00 0.00 178.44 177.86 3kir h ILE 52 N 0.42 0.00 -0.92 1.22 1.08 0.15 -1.20 117.51 118.26 3kir h ILE 52 Ca 0.01 0.00 0.18 0.00 -0.39 0.00 0.00 64.86 64.65 3kir h ILE 52 Cb 1.06 0.00 -0.08 0.00 -3.07 0.00 0.00 36.82 34.73 3kir h ILE 52 CO 0.10 0.00 0.59 -0.74 -0.69 0.00 0.00 178.15 177.41 3kir h HIS 53 N -1.01 0.77 0.00 1.37 2.76 -0.86 0.62 115.15 118.80 3kir h HIS 53 Ca -0.09 0.02 -0.04 0.00 -2.20 0.00 0.00 60.37 58.06 3kir h HIS 53 Cb 0.81 -0.24 -0.01 0.00 1.55 0.00 0.00 27.41 29.53 3kir h HIS 53 CO -0.08 0.23 -0.21 1.25 -1.30 0.00 0.00 177.93 177.81 3kir h LEU 54 N 0.60 0.00 -0.39 0.26 5.85 -0.71 -2.31 115.31 118.61 3kir h LEU 54 Ca 0.49 0.00 -0.18 0.00 0.84 0.00 0.00 57.88 59.02 3kir h LEU 54 Cb 0.93 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.96 3kir h LEU 54 CO -0.23 0.21 -0.77 0.00 -0.34 0.00 0.00 178.44 177.30 3kir h ALA 55 N 1.79 0.60 0.26 1.25 0.00 0.15 -3.34 119.26 119.97 3kir h ALA 55 Ca -0.00 -0.64 -0.00 0.00 0.00 0.00 0.00 54.91 54.26 3kir h ALA 55 Cb 0.49 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 3kir h ALA 55 CO 0.03 0.81 -0.38 0.87 0.00 0.00 0.00 179.25 180.58 3kir h LYS 56 N 0.19 -0.64 -3.03 0.00 1.57 -0.89 -1.13 116.57 112.64 3kir h LYS 56 Ca -0.03 0.04 -0.34 0.00 -1.87 0.00 0.00 60.65 58.45 3kir h LYS 56 Cb 1.36 0.15 -0.00 0.00 0.08 0.00 0.00 32.23 33.81 3kir h LYS 56 CO 0.12 -0.43 1.96 2.89 -0.57 0.00 0.00 179.45 183.42 3kir n ARG 57 N -4.66 2.09 0.00 3.15 1.85 -1.23 -4.79 116.66 113.08 3kir n ARG 57 Ca -0.08 -1.32 0.00 0.00 -1.00 0.00 0.00 57.85 55.45 3kir n ARG 57 Cb 0.32 -2.31 0.00 0.00 -1.05 0.00 0.00 32.46 29.43 3kir n ARG 57 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3kir n GLY 58 N 3.39 0.17 3.60 2.89 0.00 -0.43 -4.75 105.19 110.07 3kir n GLY 58 Ca 0.45 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.17 3kir n GLY 58 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 3kir s ASP 59 N 0.92 1.24 0.07 1.61 3.84 -1.26 -4.81 116.67 118.27 3kir s ASP 59 Ca 0.00 0.77 -0.24 0.00 -0.00 0.00 0.00 52.55 53.08 3kir s ASP 59 Cb 0.00 -1.12 -0.16 0.00 -1.38 0.00 0.00 42.92 40.26 3kir s ASP 59 CO 0.00 -3.94 1.65 0.25 -0.00 0.00 0.00 175.17 173.13 3kir h LEU 60 N -2.45 -0.06 -0.72 2.11 5.85 -2.00 -2.68 115.31 115.36 3kir h LEU 60 Ca -0.47 -0.08 0.16 0.00 0.84 0.00 0.00 57.88 58.33 3kir h LEU 60 Cb 1.30 0.01 -0.12 0.00 0.37 0.00 0.00 40.66 42.23 3kir h LEU 60 CO 0.40 0.04 0.04 -0.74 -0.34 0.00 0.00 178.44 177.84 3kir h HIS 61 N -0.15 0.02 -0.95 1.25 2.76 -1.95 0.20 115.15 116.32 3kir h HIS 61 Ca -0.01 0.05 0.03 0.00 -2.20 0.00 0.00 60.37 58.24 3kir h HIS 61 Cb 0.13 0.10 -0.05 0.00 1.55 0.00 0.00 27.41 29.14 3kir h HIS 61 CO -0.05 -0.19 0.63 0.00 -1.30 0.00 0.00 177.93 177.02 3kir h ALA 62 N 1.65 1.37 0.77 5.26 0.00 -1.81 0.16 119.26 126.66 3kir h ALA 62 Ca 0.39 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 55.21 3kir h ALA 62 Cb 0.68 -0.35 0.00 0.00 0.00 0.00 0.00 17.79 18.11 3kir h ALA 62 CO -0.60 0.56 -0.44 -0.09 0.00 0.00 0.00 179.25 178.67 3kir h ARG 63 N 1.23 -1.09 -0.66 0.00 2.43 -0.34 -0.20 114.38 115.75 3kir h ARG 63 Ca 0.37 0.07 0.19 0.00 -0.81 0.00 0.00 59.98 59.80 3kir h ARG 63 Cb -0.04 0.25 -0.03 0.00 -0.42 0.00 0.00 29.97 29.73 3kir h ARG 63 CO -0.10 -0.72 0.57 0.00 -1.51 0.00 0.00 179.97 178.20 3kir h ARG 64 N -1.13 0.00 0.12 0.20 3.08 -0.73 0.20 114.38 116.12 3kir h ARG 64 Ca -0.10 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 59.94 3kir h ARG 64 Cb 0.89 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.94 3kir h ARG 64 CO 0.13 0.00 -0.06 -0.07 -1.07 0.00 0.00 179.97 178.90 3kir h LEU 65 N 0.00 -0.14 -1.79 3.04 4.07 -0.23 -3.20 115.31 117.05 3kir h LEU 65 Ca 0.31 -0.40 -0.01 0.00 0.08 0.00 0.00 57.88 57.87 3kir h LEU 65 Cb 1.45 0.04 -0.01 0.00 1.08 0.00 0.00 40.66 43.21 3kir h LEU 65 CO -0.00 0.47 0.05 0.58 -1.08 0.00 0.00 178.44 178.46 3kir h VAL 66 N -0.90 1.06 -0.37 1.22 2.07 -0.20 -0.85 116.25 118.28 3kir h VAL 66 Ca -0.02 -0.18 0.11 0.00 0.82 0.00 0.00 66.70 67.43 3kir h VAL 66 Cb 0.53 0.90 -0.01 0.00 -1.52 0.00 0.00 31.29 31.19 3kir h VAL 66 CO 0.03 0.07 0.28 0.25 0.02 0.00 0.00 177.57 178.21 3kir h LEU 67 N 0.19 0.00 -0.62 2.57 7.12 -0.65 -1.85 115.31 122.07 3kir h LEU 67 Ca 0.05 0.00 -0.02 0.00 0.13 0.00 0.00 57.88 58.04 3kir h LEU 67 Cb 0.05 0.00 -0.03 0.00 -0.53 0.00 0.00 40.66 40.15 3kir h LEU 67 CO -0.01 0.00 0.30 0.03 -0.13 0.00 0.00 178.44 178.63 3kir h ARG 68 N 0.00 0.89 0.00 1.25 3.08 -1.15 -3.35 114.38 115.10 3kir h ARG 68 Ca 0.18 -0.13 -0.09 0.00 0.07 0.00 0.00 59.98 60.01 3kir h ARG 68 Cb 0.73 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 30.61 3kir h ARG 68 CO -0.00 0.71 -0.56 -0.44 -1.07 0.00 0.00 179.97 178.62 3kir h ASP 69 N 0.84 0.00 -3.80 7.04 5.19 -1.49 -3.45 116.42 120.76 3kir h ASP 69 Ca 0.21 -0.51 -0.49 0.00 -0.62 0.00 0.00 57.03 55.63 3kir h ASP 69 Cb 0.12 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 39.62 3kir h ASP 69 CO -0.03 1.07 0.16 -0.76 -3.12 0.00 0.00 179.24 176.56 3kir s LEU 70 N -8.14 3.93 -0.02 1.55 1.43 -0.93 -4.87 118.68 111.63 3kir s LEU 70 Ca -0.19 1.31 0.06 0.00 -1.03 0.00 0.00 54.13 54.27 3kir s LEU 70 Cb 0.02 -4.15 -0.09 0.00 0.03 0.00 0.00 46.19 41.99 3kir s LEU 70 CO 0.48 -0.32 0.11 1.67 0.23 0.00 0.00 176.35 178.51 3kir n GLN 71 N -0.81 0.88 -2.13 1.70 -0.06 -1.26 -4.41 117.38 111.29 3kir n GLN 71 Ca 0.04 -0.04 -0.43 0.00 -2.00 0.00 0.00 57.00 54.57 3kir n GLN 71 Cb 0.54 -1.14 -0.02 0.00 -4.06 0.00 0.00 30.24 25.55 3kir n GLN 71 CO 0.00 0.00 0.00 0.34 -0.20 0.00 0.00 177.06 177.20 3kir s ASP 72 N -2.94 6.38 0.22 1.69 3.68 -1.26 -4.89 116.67 119.55 3kir s ASP 72 Ca -0.02 1.58 -0.08 0.00 2.13 0.00 0.00 52.55 56.16 3kir s ASP 72 Cb 0.03 -2.53 0.27 0.00 -1.45 0.00 0.00 42.92 39.24 3kir s ASP 72 CO 0.25 -1.26 1.84 0.58 0.13 0.00 0.00 175.17 176.70 3kir h VAL 73 N 6.16 1.04 -0.05 1.11 2.07 -1.98 0.83 116.25 125.43 3kir h VAL 73 Ca -0.33 -0.30 0.04 0.00 0.82 0.00 0.00 66.70 66.93 3kir h VAL 73 Cb 1.15 0.09 -0.05 0.00 -1.52 0.00 0.00 31.29 30.96 3kir h VAL 73 CO 1.01 0.16 -0.26 0.11 0.02 0.00 0.00 177.57 178.61 3kir h LYS 74 N 0.87 -0.35 -0.88 1.57 6.56 -2.00 -0.87 116.57 121.47 3kir h LYS 74 Ca 0.33 0.02 0.02 0.00 -1.06 0.00 0.00 60.65 59.96 3kir h LYS 74 Cb 0.13 0.08 -0.05 0.00 -0.57 0.00 0.00 32.23 31.82 3kir h LYS 74 CO -0.16 -0.24 0.58 1.25 -2.06 0.00 0.00 179.45 178.82 3kir h LEU 75 N -0.37 0.98 -0.47 2.94 7.12 -1.73 -1.98 115.31 121.80 3kir h LEU 75 Ca 0.08 -0.02 0.02 0.00 0.13 0.00 0.00 57.88 58.08 3kir h LEU 75 Cb 0.48 -0.24 -0.03 0.00 -0.53 0.00 0.00 40.66 40.34 3kir h LEU 75 CO -0.26 0.70 0.29 1.62 -0.13 0.00 0.00 178.44 180.66 3kir h VAL 76 N 1.15 1.07 0.60 1.05 3.04 -0.27 -1.50 116.25 121.39 3kir h VAL 76 Ca 0.33 -0.20 -0.02 0.00 -1.01 0.00 0.00 66.70 65.80 3kir h VAL 76 Cb -0.08 0.43 -0.01 0.00 -2.01 0.00 0.00 31.29 29.62 3kir h VAL 76 CO -0.09 0.11 -0.44 0.03 -1.01 0.00 0.00 177.57 176.17 3kir h ARG 77 N 0.58 -0.96 -1.53 4.17 3.08 -0.56 -0.03 114.38 119.14 3kir h ARG 77 Ca 0.18 0.07 0.46 0.00 0.07 0.00 0.00 59.98 60.76 3kir h ARG 77 Cb -0.01 0.22 -0.09 0.00 0.08 0.00 0.00 29.97 30.16 3kir h ARG 77 CO -0.07 -0.64 1.05 -0.22 -1.07 0.00 0.00 179.97 179.03 3kir h LYS 78 N -0.99 0.05 0.38 0.04 3.64 -1.19 0.63 116.57 119.12 3kir h LYS 78 Ca -0.08 -0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.28 3kir h LYS 78 Cb 0.82 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.63 3kir h LYS 78 CO 0.03 0.03 -0.18 1.25 -2.27 0.00 0.00 179.45 178.32 3kir h LEU 79 N 0.05 -0.43 -0.01 5.20 6.46 -0.13 0.20 115.31 126.65 3kir h LEU 79 Ca 0.81 0.01 0.01 0.00 -0.12 0.00 0.00 57.88 58.60 3kir h LEU 79 Cb 2.92 0.11 -0.02 0.00 -0.73 0.00 0.00 40.66 42.94 3kir h LEU 79 CO -0.19 -0.10 -0.08 -0.26 -0.62 0.00 0.00 178.44 177.19 3kir h PHE 80 N -0.92 -0.20 0.03 1.25 0.05 0.12 0.63 116.94 117.91 3kir h PHE 80 Ca -0.05 0.01 -0.18 0.00 3.82 0.00 0.00 57.97 61.56 3kir h PHE 80 Cb 0.39 0.09 0.02 0.00 2.00 0.00 0.00 35.95 38.44 3kir h PHE 80 CO 0.02 -0.12 -0.74 -0.44 -0.18 0.00 0.00 178.31 176.85 3kir h ASP 81 N -0.13 0.60 0.00 2.17 3.32 -0.07 -3.37 116.42 118.93 3kir h ASP 81 Ca 0.03 -0.79 0.00 0.00 0.02 0.00 0.00 57.03 56.29 3kir h ASP 81 Cb 0.18 -0.18 0.00 0.00 0.22 0.00 0.00 39.33 39.54 3kir h ASP 81 CO -0.09 1.32 -0.48 -0.62 -1.72 0.00 0.00 179.24 177.65 3kir n GLU 82 N -4.13 0.26 0.00 3.56 1.02 -0.64 -4.61 120.64 116.11 3kir n GLU 82 Ca -0.11 0.13 0.00 0.00 -0.02 0.00 0.00 57.16 57.16 3kir n GLU 82 Cb 0.75 -0.99 0.00 0.00 -0.02 0.00 0.00 31.44 31.18 3kir n GLU 82 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 3kir n ILE 83 N -3.48 0.00 -0.40 -3.67 2.08 0.60 -3.67 119.36 110.81 3kir n ILE 83 Ca -0.07 1.37 -0.08 0.00 0.56 0.00 0.00 62.75 64.53 3kir n ILE 83 Cb 0.25 -2.09 -0.06 0.00 -0.75 0.00 0.00 39.64 36.99 3kir n ILE 83 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 3kir n ALA 84 N -2.08 -0.47 -0.34 -1.39 0.00 0.22 -1.96 120.51 114.49 3kir n ALA 84 Ca 0.00 0.88 0.04 0.00 0.00 0.00 0.00 53.44 54.36 3kir n ALA 84 Cb 0.00 -0.23 0.11 0.00 0.00 0.00 0.00 19.45 19.33 3kir n ALA 84 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 3kir h PRO 85 N 0.00 -0.01 0.00 0.00 0.11 -1.71 0.10 132.00 130.49 3kir h PRO 85 Ca 0.21 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.32 3kir h PRO 85 Cb 0.46 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.57 3kir h PRO 85 CO -0.94 -0.00 0.34 0.54 -0.21 0.00 0.00 178.00 177.73 3kir n ARG 86 N -5.58 0.00 0.00 1.05 1.74 -0.83 -3.65 116.66 109.39 3kir n ARG 86 Ca 0.14 0.13 0.00 0.00 -0.77 0.00 0.00 57.85 57.35 3kir n ARG 86 Cb 0.46 -1.84 0.00 0.00 -1.02 0.00 0.00 32.46 30.06 3kir n ARG 86 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 3kir n TYR 87 N -1.12 0.00 0.00 -1.55 4.01 0.35 -4.86 117.16 113.99 3kir n TYR 87 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.74 3kir n TYR 87 Cb 0.34 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.37 3kir n TYR 87 CO 0.00 0.00 0.00 -2.13 -0.46 0.00 0.00 176.86 174.27 3kir n ARG 88 N 0.00 0.00 0.00 -0.72 0.00 -1.24 -3.71 116.66 111.00 3kir n ARG 88 Ca 0.00 0.00 0.08 0.00 -0.00 0.00 0.00 57.85 57.93 3kir n ARG 88 Cb 0.00 -1.34 -0.04 0.00 0.00 0.00 0.00 32.46 31.08 3kir n ARG 88 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 3kir n ASP 89 N 0.00 1.26 -4.77 6.15 8.00 -1.26 -4.94 116.55 121.00 3kir n ASP 89 Ca 0.00 -1.13 -0.37 0.00 0.71 0.00 0.00 54.79 54.00 3kir n ASP 89 Cb 0.00 0.70 -0.07 0.00 -0.02 0.00 0.00 41.12 41.73 3kir n ASP 89 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 3kir s ARG 90 N -2.17 4.09 -0.95 -1.24 3.52 -1.24 -5.04 118.95 115.90 3kir s ARG 90 Ca 0.10 0.10 -0.11 0.00 -0.13 0.00 0.00 55.73 55.69 3kir s ARG 90 Cb 0.13 -3.36 0.25 0.00 -1.56 0.00 0.00 34.95 30.40 3kir s ARG 90 CO 0.52 0.39 0.92 -0.65 -0.81 0.00 0.00 175.30 175.66 3kir s GLN 91 N 0.02 3.85 0.12 5.12 -1.52 -1.26 -4.99 119.66 121.00 3kir s GLN 91 Ca 0.17 -2.83 0.00 0.00 -1.95 0.00 0.00 55.36 50.75 3kir s GLN 91 Cb -0.13 -4.46 0.00 0.00 -0.22 0.00 0.00 33.01 28.19 3kir s GLN 91 CO 0.05 -1.27 0.00 0.41 -0.25 0.00 0.00 175.29 174.23 3kir n GLY 92 N 3.35 -1.96 2.62 3.09 0.00 -1.26 -4.99 105.19 106.04 3kir n GLY 92 Ca 0.18 -1.40 -0.11 0.00 0.00 0.00 0.00 46.02 44.69 3kir n GLY 92 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kir n GLY 93 N -2.72 -0.13 0.57 -0.02 0.00 -1.26 -4.91 105.19 96.72 3kir n GLY 93 Ca -0.01 -0.05 0.13 0.00 0.00 0.00 0.00 46.02 46.09 3kir n GLY 93 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 3kir n TYR 94 N -3.04 0.08 -5.14 1.61 4.02 -1.26 -4.86 117.16 108.57 3kir n TYR 94 Ca -0.18 -0.04 -0.30 0.00 -0.01 0.00 0.00 57.90 57.38 3kir n TYR 94 Cb 0.61 0.00 -0.16 0.00 -0.02 0.00 0.00 39.34 39.77 3kir n TYR 94 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 176.86 176.84 3kir s THR 95 N -1.92 1.86 0.01 -0.72 2.01 -1.26 -3.50 115.64 112.11 3kir s THR 95 Ca 0.36 -0.96 0.08 0.00 0.31 0.00 0.00 61.69 61.47 3kir s THR 95 Cb 0.20 -1.58 -0.02 0.00 0.01 0.00 0.00 72.50 71.11 3kir s THR 95 CO 0.31 0.52 -0.24 -0.60 -0.69 0.00 0.00 174.62 173.92 3kir s ARG 96 N -0.11 1.81 -0.14 4.92 3.52 -0.62 -4.95 118.95 123.38 3kir s ARG 96 Ca -0.03 -0.94 0.00 0.00 -0.13 0.00 0.00 55.73 54.63 3kir s ARG 96 Cb -0.13 -1.84 0.02 0.00 -1.56 0.00 0.00 34.95 31.44 3kir s ARG 96 CO 0.03 0.49 -0.13 0.08 -0.81 0.00 0.00 175.30 174.96 3kir s VAL 97 N -0.67 1.47 -0.07 7.11 1.01 -1.26 -0.66 120.40 127.33 3kir s VAL 97 Ca 0.10 -0.57 0.02 0.00 0.00 0.00 0.00 61.98 61.52 3kir s VAL 97 Cb -0.09 -1.39 0.02 0.00 0.00 0.00 0.00 36.38 34.91 3kir s VAL 97 CO 0.00 0.44 -0.11 -0.76 0.00 0.00 0.00 175.10 174.68 3kir s LEU 98 N 1.46 1.54 -0.03 3.92 1.43 0.00 -4.96 118.68 122.04 3kir s LEU 98 Ca 0.03 -0.28 -0.27 0.00 -1.03 0.00 0.00 54.13 52.58 3kir s LEU 98 Cb -0.13 -0.78 -0.03 0.00 0.03 0.00 0.00 46.19 45.27 3kir s LEU 98 CO -0.09 -0.00 0.86 -1.59 0.23 0.00 0.00 176.35 175.76 3kir s LYS 99 N 0.86 4.51 0.44 1.70 0.00 -1.26 0.29 119.74 126.27 3kir s LYS 99 Ca -0.11 1.19 -0.18 0.00 0.00 0.00 0.00 55.97 56.87 3kir s LYS 99 Cb -0.15 -3.46 -0.09 0.00 0.00 0.00 0.00 37.83 34.13 3kir s LYS 99 CO 0.01 -0.01 0.91 -0.51 0.00 0.00 0.00 175.35 175.76 3kir s LEU 100 N 0.94 3.85 0.17 2.77 2.01 -0.87 -4.94 118.68 122.61 3kir s LEU 100 Ca 0.46 1.53 -0.12 0.00 0.01 0.00 0.00 54.13 56.01 3kir s LEU 100 Cb -0.20 -4.41 -0.07 0.00 0.01 0.00 0.00 46.19 41.53 3kir s LEU 100 CO 0.24 -0.41 0.54 0.00 1.01 0.00 0.00 176.35 177.72 3kir s ALA 101 N -2.31 3.59 0.00 4.21 0.00 -1.26 -4.56 121.76 121.43 3kir s ALA 101 Ca 0.59 -0.20 0.00 0.00 0.00 0.00 0.00 51.96 52.34 3kir s ALA 101 Cb -0.10 -2.47 0.00 0.00 0.00 0.00 0.00 23.12 20.55 3kir s ALA 101 CO 0.21 0.48 0.00 0.39 0.00 0.00 0.00 175.76 176.85 3kir n GLU 102 N 0.47 0.00 -2.92 0.00 1.02 -1.26 -5.03 120.64 112.93 3kir n GLU 102 Ca -0.03 0.22 -0.25 0.00 -0.02 0.00 0.00 57.16 57.07 3kir n GLU 102 Cb 0.52 -0.07 0.00 0.00 -0.02 0.00 0.00 31.44 31.88 3kir n GLU 102 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 3kir s ARG 103 N -2.53 3.30 0.39 3.49 0.52 -1.26 -4.44 118.95 118.42 3kir s ARG 103 Ca 0.00 -0.18 -0.27 0.00 -0.52 0.00 0.00 55.73 54.75 3kir s ARG 103 Cb 0.00 -2.50 -0.10 0.00 0.52 0.00 0.00 34.95 32.87 3kir s ARG 103 CO 0.00 -0.19 1.42 1.03 0.02 0.00 0.00 175.30 177.58 3kir s ARG 104 N -4.60 4.03 -1.22 3.54 0.52 -0.92 -4.87 118.95 115.44 3kir s ARG 104 Ca 0.46 2.43 -0.10 0.00 -0.52 0.00 0.00 55.73 58.00 3kir s ARG 104 Cb -0.10 -2.88 0.20 0.00 0.52 0.00 0.00 34.95 32.69 3kir s ARG 104 CO 0.40 -0.54 1.61 0.54 0.02 0.00 0.00 175.30 177.34 3kir n ARG 105 N 0.31 3.66 0.00 3.54 1.74 -1.26 -1.55 116.66 123.10 3kir n ARG 105 Ca 0.02 -3.86 0.00 0.00 -0.77 0.00 0.00 57.85 53.24 3kir n ARG 105 Cb 0.41 -2.87 0.00 0.00 -1.02 0.00 0.00 32.46 28.98 3kir n ARG 105 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kir n GLY 106 N 2.98 0.00 0.00 -0.13 0.00 -1.26 -4.95 105.19 101.83 3kir n GLY 106 Ca 0.35 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.37 3kir n GLY 106 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3kir n ASP 107 N -0.10 0.00 -1.59 1.61 3.85 -1.24 -5.02 116.55 114.05 3kir n ASP 107 Ca 0.00 -0.47 -0.14 0.00 -0.71 0.00 0.00 54.79 53.46 3kir n ASP 107 Cb 0.00 0.00 -0.01 0.00 -1.35 0.00 0.00 41.12 39.76 3kir n ASP 107 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 3kir n GLY 108 N 0.00 -0.08 3.71 6.12 0.00 -0.60 -4.97 105.19 109.38 3kir n GLY 108 Ca 0.00 -0.29 -0.42 0.00 0.00 0.00 0.00 46.02 45.31 3kir n GLY 108 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kir s ALA 109 N -2.70 3.31 -0.08 4.61 0.00 -1.26 -4.72 121.76 120.92 3kir s ALA 109 Ca 0.00 0.74 -0.30 0.00 0.00 0.00 0.00 51.96 52.40 3kir s ALA 109 Cb 0.00 -3.41 -0.02 0.00 0.00 0.00 0.00 23.12 19.69 3kir s ALA 109 CO 0.00 -0.35 1.11 -1.25 0.00 0.00 0.00 175.76 175.27 3kir s PRO 110 N 1.00 4.38 0.43 0.00 0.04 -1.26 -2.16 135.00 137.44 3kir s PRO 110 Ca 0.56 1.54 0.05 0.00 0.04 0.00 0.00 61.00 63.19 3kir s PRO 110 Cb -0.26 -3.55 0.01 0.00 0.04 0.00 0.00 34.50 30.73 3kir s PRO 110 CO 0.29 -0.39 0.61 -0.51 0.04 0.00 0.00 177.00 177.03 3kir s LEU 111 N 2.15 3.64 0.23 -3.56 1.43 -1.26 -2.48 118.68 118.83 3kir s LEU 111 Ca 0.52 -0.17 -0.20 0.00 -1.03 0.00 0.00 54.13 53.25 3kir s LEU 111 Cb -0.22 -2.80 0.03 0.00 0.03 0.00 0.00 46.19 43.24 3kir s LEU 111 CO 0.20 -0.77 0.63 0.00 0.23 0.00 0.00 176.35 176.64 3kir s ALA 112 N -2.43 -1.18 0.05 4.21 0.00 0.18 -2.05 121.76 120.53 3kir s ALA 112 Ca 0.52 -0.13 0.07 0.00 0.00 0.00 0.00 51.96 52.42 3kir s ALA 112 Cb -0.10 0.87 -0.03 0.00 0.00 0.00 0.00 23.12 23.87 3kir s ALA 112 CO 0.34 -0.90 -0.20 -0.48 0.00 0.00 0.00 175.76 174.53 3kir s LEU 113 N -2.87 2.18 -0.17 0.00 2.34 0.15 -1.44 118.68 118.86 3kir s LEU 113 Ca 0.09 -0.52 -0.01 0.00 0.06 0.00 0.00 54.13 53.75 3kir s LEU 113 Cb -0.03 -0.91 -0.00 0.00 -0.56 0.00 0.00 46.19 44.69 3kir s LEU 113 CO -0.00 0.13 -0.13 -0.69 -1.06 0.00 0.00 176.35 174.60 3kir s VAL 114 N -0.83 2.82 0.29 1.48 1.01 0.10 -0.82 120.40 124.45 3kir s VAL 114 Ca 0.06 -0.71 0.09 0.00 0.00 0.00 0.00 61.98 61.43 3kir s VAL 114 Cb -0.09 -2.22 -0.04 0.00 0.00 0.00 0.00 36.38 34.03 3kir s VAL 114 CO 0.02 0.50 0.01 -0.70 0.00 0.00 0.00 175.10 174.92 3kir s GLU 115 N 0.99 2.24 -0.01 2.72 2.12 0.16 -0.79 118.70 126.12 3kir s GLU 115 Ca -0.02 -1.51 0.15 0.00 0.36 0.00 0.00 54.97 53.95 3kir s GLU 115 Cb -0.15 -2.11 0.45 0.00 0.26 0.00 0.00 34.13 32.58 3kir s GLU 115 CO -0.02 0.29 1.36 1.28 -0.54 0.00 0.00 175.26 177.63 3kir n LEU 116 N -0.92 2.77 -1.77 2.70 4.77 -0.53 -1.59 117.00 122.43 3kir n LEU 116 Ca -0.05 -1.39 0.00 0.00 -0.03 0.00 0.00 56.01 54.54 3kir n LEU 116 Cb 0.60 -0.36 0.00 0.00 -2.33 0.00 0.00 43.42 41.33 3kir n LEU 116 CO 0.41 0.65 -0.48 0.52 -1.33 0.00 0.00 177.39 177.15 3kir n VAL 117 N 0.90 -5.63 0.00 4.08 0.31 -1.23 -4.64 118.33 112.13 3kir n VAL 117 Ca 0.17 2.59 0.00 0.00 -0.01 0.00 0.00 64.34 67.09 3kir n VAL 117 Cb 0.46 -3.52 0.00 0.00 -0.91 0.00 0.00 33.84 29.87 3kir n VAL 117 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72