#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kir n ALA 4 N 0.00 0.00 -1.06 6.98 0.00 -1.26 -4.37 120.51 120.80 3kir n ALA 4 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.46 3kir n ALA 4 Cb 0.00 0.00 0.29 0.00 0.00 0.00 0.00 19.45 19.74 3kir n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kir n TYR 5 N 0.00 1.59 0.48 0.00 4.02 -1.26 -4.05 117.16 117.94 3kir n TYR 5 Ca 0.00 -1.05 0.05 0.00 -0.01 0.00 0.00 57.90 56.89 3kir n TYR 5 Cb 0.00 -0.48 -0.04 0.00 -0.02 0.00 0.00 39.34 38.80 3kir n TYR 5 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 176.86 175.60 3kir n ASP 6 N -0.31 0.74 -0.00 7.72 8.00 -1.26 -4.50 116.55 126.93 3kir n ASP 6 Ca 0.30 -0.87 -0.20 0.00 0.71 0.00 0.00 54.79 54.73 3kir n ASP 6 Cb 1.11 0.83 -0.14 0.00 -0.02 0.00 0.00 41.12 42.90 3kir n ASP 6 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 3kir h VAL 7 N 0.39 1.27 -3.41 2.53 2.07 -1.93 -3.42 116.25 113.75 3kir h VAL 7 Ca 0.00 -2.41 -0.60 0.00 0.82 0.00 0.00 66.70 64.51 3kir h VAL 7 Cb 0.28 2.90 -0.10 0.00 -1.52 0.00 0.00 31.29 32.85 3kir h VAL 7 CO 0.00 0.65 0.27 -0.63 0.02 0.00 0.00 177.57 177.88 3kir s ILE 8 N -2.41 4.93 -0.21 4.57 1.09 -1.26 -1.54 121.20 126.37 3kir s ILE 8 Ca -0.19 1.29 -0.16 0.00 -1.10 0.00 0.00 60.65 60.49 3kir s ILE 8 Cb 0.02 -4.00 -0.09 0.00 -1.06 0.00 0.00 42.46 37.34 3kir s ILE 8 CO 0.75 -0.01 -0.26 0.18 -0.10 0.00 0.00 174.94 175.50 3kir n LEU 9 N 5.81 1.92 0.00 2.97 4.77 -0.42 -4.92 117.00 127.12 3kir n LEU 9 Ca 0.02 0.39 -0.03 0.00 -0.03 0.00 0.00 56.01 56.35 3kir n LEU 9 Cb 0.48 -0.81 -0.01 0.00 -2.33 0.00 0.00 43.42 40.76 3kir n LEU 9 CO 0.44 0.03 0.04 0.00 -1.33 0.00 0.00 177.39 176.57 3kir n ALA 10 N -4.15 -0.07 -2.42 -1.18 0.00 -1.16 -5.01 120.51 106.53 3kir n ALA 10 Ca -0.28 -0.38 -0.25 0.00 0.00 0.00 0.00 53.44 52.53 3kir n ALA 10 Cb 0.62 0.31 -0.06 0.00 0.00 0.00 0.00 19.45 20.31 3kir n ALA 10 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3kir s PRO 11 N -2.19 2.27 0.00 0.00 0.04 -1.26 -2.18 135.00 131.67 3kir s PRO 11 Ca 0.07 -1.85 0.00 0.00 0.04 0.00 0.00 61.00 59.26 3kir s PRO 11 Cb -0.00 -2.02 0.00 0.00 0.04 0.00 0.00 34.50 32.51 3kir s PRO 11 CO 0.05 -0.19 0.00 1.33 0.04 0.00 0.00 177.00 178.23 3kir n VAL 12 N -1.34 0.00 -2.22 -0.36 0.24 -0.18 -4.61 118.33 109.86 3kir n VAL 12 Ca -0.01 0.15 -0.02 0.00 -2.04 0.00 0.00 64.34 62.41 3kir n VAL 12 Cb 0.64 -0.43 0.01 0.00 -1.47 0.00 0.00 33.84 32.59 3kir n VAL 12 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 3kir n LEU 13 N 0.00 -2.23 -3.67 1.34 4.77 -1.26 -4.96 117.00 110.99 3kir n LEU 13 Ca 0.00 -0.07 -0.14 0.00 -0.03 0.00 0.00 56.01 55.76 3kir n LEU 13 Cb 0.00 -0.81 -0.08 0.00 -2.33 0.00 0.00 43.42 40.20 3kir n LEU 13 CO 0.00 0.05 0.22 -0.94 -1.33 0.00 0.00 177.39 175.39 3kir s SER 14 N -3.15 -0.50 0.14 -1.43 1.04 -1.26 -5.02 113.70 103.52 3kir s SER 14 Ca 0.01 0.76 -0.11 0.00 0.48 0.00 0.00 55.95 57.09 3kir s SER 14 Cb -0.00 0.78 0.14 0.00 0.10 0.00 0.00 66.02 67.04 3kir s SER 14 CO 0.09 -0.35 0.94 1.21 0.98 0.00 0.00 173.24 176.11 3kir n GLU 15 N 2.00 -0.14 -0.32 4.02 4.07 -1.26 0.85 120.64 129.85 3kir n GLU 15 Ca -0.17 0.93 -0.02 0.00 -0.06 0.00 0.00 57.16 57.85 3kir n GLU 15 Cb 0.56 -1.39 0.14 0.00 -0.06 0.00 0.00 31.44 30.70 3kir n GLU 15 CO 0.00 0.00 0.00 -0.22 -0.06 0.00 0.00 177.13 176.85 3kir h LYS 16 N 0.00 1.21 -0.09 5.31 3.64 -1.99 -2.67 116.57 121.98 3kir h LYS 16 Ca 0.21 -0.09 -0.01 0.00 -1.27 0.00 0.00 60.65 59.49 3kir h LYS 16 Cb 0.36 -0.26 -0.00 0.00 -0.41 0.00 0.00 32.23 31.92 3kir h LYS 16 CO -0.60 0.83 0.03 0.00 -2.27 0.00 0.00 179.45 177.44 3kir h ALA 17 N 1.39 0.11 -0.27 5.00 0.00 0.05 -3.00 119.26 122.54 3kir h ALA 17 Ca 0.33 -0.11 0.04 0.00 0.00 0.00 0.00 54.91 55.16 3kir h ALA 17 Cb -0.09 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 17.63 3kir h ALA 17 CO -0.07 -0.28 0.05 1.88 0.00 0.00 0.00 179.25 180.83 3kir h TYR 18 N -0.04 0.08 -0.27 0.00 0.05 -1.34 -1.66 116.97 113.79 3kir h TYR 18 Ca 0.03 0.02 0.08 0.00 0.05 0.00 0.00 58.73 58.90 3kir h TYR 18 Cb 0.20 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 37.93 3kir h TYR 18 CO -0.01 0.02 0.80 0.00 -1.05 0.00 0.00 178.16 177.93 3kir h ALA 19 N 1.20 2.05 -0.00 3.88 0.00 -1.33 0.90 119.26 125.96 3kir h ALA 19 Ca 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3kir h ALA 19 Cb 0.13 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.94 3kir h ALA 19 CO -0.17 -0.94 -0.39 0.41 0.00 0.00 0.00 179.25 178.16 3kir n GLY 20 N -1.47 -1.02 0.29 0.00 0.00 -0.63 -4.03 105.19 98.34 3kir n GLY 20 Ca 0.05 -0.36 0.15 0.00 0.00 0.00 0.00 46.02 45.86 3kir n GLY 20 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 3kir h PHE 21 N 0.44 0.00 0.00 1.61 0.05 0.77 -2.82 116.94 116.99 3kir h PHE 21 Ca 0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 3kir h PHE 21 Cb 0.50 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.45 3kir h PHE 21 CO 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 178.31 178.14 3kir n ALA 22 N -2.32 -0.25 -1.64 2.45 0.00 -1.26 -4.58 120.51 112.91 3kir n ALA 22 Ca -0.03 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 53.12 3kir n ALA 22 Cb 0.10 0.20 0.17 0.00 0.00 0.00 0.00 19.45 19.91 3kir n ALA 22 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 3kir s GLU 23 N -2.73 0.64 -1.01 0.00 8.01 -1.14 -4.84 118.70 117.62 3kir s GLU 23 Ca 0.00 -0.05 -0.06 0.00 0.01 0.00 0.00 54.97 54.87 3kir s GLU 23 Cb 0.00 -1.81 -0.06 0.00 -4.31 0.00 0.00 34.13 27.95 3kir s GLU 23 CO 0.00 -2.48 2.22 0.41 0.01 0.00 0.00 175.26 175.42 3kir n GLY 24 N -2.67 3.26 2.94 -1.39 0.00 -1.26 -4.76 105.19 101.31 3kir n GLY 24 Ca 0.11 -0.93 -0.30 0.00 0.00 0.00 0.00 46.02 44.90 3kir n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kir s LYS 25 N 3.25 1.88 -0.18 1.61 1.02 -1.08 -1.11 119.74 125.13 3kir s LYS 25 Ca 0.43 -2.51 -0.06 0.00 0.02 0.00 0.00 55.97 53.85 3kir s LYS 25 Cb 0.11 -3.24 -0.03 0.00 -0.52 0.00 0.00 37.83 34.15 3kir s LYS 25 CO -0.04 -1.10 0.03 0.71 -0.92 0.00 0.00 175.35 174.04 3kir s TYR 26 N -0.13 3.15 -0.08 3.18 1.51 -0.85 -3.71 117.35 120.41 3kir s TYR 26 Ca 0.16 -0.14 0.00 0.00 -1.01 0.00 0.00 57.07 56.09 3kir s TYR 26 Cb -0.25 -2.06 -0.03 0.00 -0.11 0.00 0.00 41.96 39.50 3kir s TYR 26 CO -0.01 0.00 -0.06 0.95 -1.11 0.00 0.00 175.55 175.32 3kir s THR 27 N 0.58 3.76 0.12 -0.71 -4.23 -1.26 -0.28 115.64 113.61 3kir s THR 27 Ca 0.01 -0.46 0.05 0.00 -1.18 0.00 0.00 61.69 60.11 3kir s THR 27 Cb -0.13 -2.54 -0.04 0.00 1.34 0.00 0.00 72.50 71.12 3kir s THR 27 CO 0.02 0.59 -0.12 -0.36 -0.54 0.00 0.00 174.62 174.21 3kir s PHE 28 N -0.73 1.26 -0.09 3.99 0.40 0.23 -1.02 117.98 122.02 3kir s PHE 28 Ca 0.11 -0.63 -0.27 0.00 -0.60 0.00 0.00 56.93 55.54 3kir s PHE 28 Cb -0.11 -0.66 -0.02 0.00 0.51 0.00 0.00 43.02 42.73 3kir s PHE 28 CO 0.02 0.09 0.90 -1.58 0.70 0.00 0.00 175.22 175.34 3kir s TRP 29 N -2.48 3.54 0.50 0.36 0.23 -0.93 -0.99 118.94 119.17 3kir s TRP 29 Ca 0.09 1.47 0.01 0.00 -2.03 0.00 0.00 56.10 55.65 3kir s TRP 29 Cb -0.03 -3.06 -0.01 0.00 0.03 0.00 0.00 33.47 30.40 3kir s TRP 29 CO 0.02 -0.12 0.03 0.14 0.96 0.00 0.00 176.95 177.98 3kir s VAL 30 N 1.58 1.00 0.08 4.03 -7.23 -0.57 -1.30 120.40 117.99 3kir s VAL 30 Ca 0.45 -2.00 -0.31 0.00 -1.81 0.00 0.00 61.98 58.31 3kir s VAL 30 Cb -0.18 -2.15 -0.07 0.00 0.56 0.00 0.00 36.38 34.53 3kir s VAL 30 CO 0.19 0.00 1.36 -2.28 -0.31 0.00 0.00 175.10 174.06 3kir s HIS 31 N -2.95 3.19 0.50 2.82 2.46 -0.59 -4.14 115.29 116.59 3kir s HIS 31 Ca 0.08 0.98 0.28 0.00 0.47 0.00 0.00 55.06 56.87 3kir s HIS 31 Cb 0.01 -3.63 1.38 0.00 -0.13 0.00 0.00 32.58 30.21 3kir s HIS 31 CO 0.05 -2.20 1.87 -1.00 -2.47 0.00 0.00 174.74 170.99 3kir h PRO 32 N 7.03 0.11 0.00 2.88 0.13 -1.92 0.27 132.00 140.50 3kir h PRO 32 Ca -0.41 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 3kir h PRO 32 Cb 1.20 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.31 3kir h PRO 32 CO 0.86 0.07 -0.13 1.63 -0.23 0.00 0.00 178.00 180.20 3kir n LYS 33 N -4.34 0.02 -0.89 0.86 4.76 -1.26 -4.93 118.16 112.38 3kir n LYS 33 Ca 0.19 0.01 -0.34 0.00 -2.87 0.00 0.00 58.31 55.30 3kir n LYS 33 Cb 0.91 -1.52 0.09 0.00 -1.84 0.00 0.00 35.03 32.67 3kir n LYS 33 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3kir n ALA 34 N -1.52 -3.78 -2.46 7.82 0.00 0.96 -5.03 120.51 116.50 3kir n ALA 34 Ca 0.07 -0.64 -0.25 0.00 0.00 0.00 0.00 53.44 52.62 3kir n ALA 34 Cb 0.34 -1.53 -0.11 0.00 0.00 0.00 0.00 19.45 18.16 3kir n ALA 34 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3kir s THR 35 N -2.23 2.50 0.27 0.00 2.01 -1.26 -4.97 115.64 111.95 3kir s THR 35 Ca 0.50 -2.18 -0.01 0.00 0.31 0.00 0.00 61.69 60.31 3kir s THR 35 Cb -0.20 -2.26 0.26 0.00 0.01 0.00 0.00 72.50 70.31 3kir s THR 35 CO 0.74 -0.26 1.85 0.11 -0.69 0.00 0.00 174.62 176.37 3kir h LYS 36 N 2.71 1.00 0.10 4.92 1.79 -1.95 0.37 116.57 125.51 3kir h LYS 36 Ca -0.43 -0.06 -0.01 0.00 -2.18 0.00 0.00 60.65 57.97 3kir h LYS 36 Cb 1.23 -0.23 0.00 0.00 -1.58 0.00 0.00 32.23 31.66 3kir h LYS 36 CO 0.54 0.66 -0.05 1.15 -1.08 0.00 0.00 179.45 180.67 3kir h THR 37 N 1.03 1.11 -0.76 -0.16 2.02 -1.98 -2.03 112.91 112.15 3kir h THR 37 Ca 0.45 -1.03 0.11 0.00 0.77 0.00 0.00 66.41 66.71 3kir h THR 37 Cb 0.33 1.74 -0.08 0.00 -1.74 0.00 0.00 68.15 68.41 3kir h THR 37 CO -0.22 0.24 0.39 -0.33 0.37 0.00 0.00 175.52 175.96 3kir h GLU 38 N -0.63 0.61 0.33 6.66 5.08 -1.83 -2.41 114.58 122.38 3kir h GLU 38 Ca -0.01 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.31 3kir h GLU 38 Cb 0.50 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.58 3kir h GLU 38 CO 0.02 0.40 -0.51 0.82 -1.00 0.00 0.00 179.01 178.75 3kir h ILE 39 N 0.63 0.02 0.00 3.13 1.08 -0.21 -2.21 117.51 119.95 3kir h ILE 39 Ca 0.39 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.86 3kir h ILE 39 Cb 0.45 0.02 0.00 0.00 -3.07 0.00 0.00 36.82 34.22 3kir h ILE 39 CO -0.30 0.00 0.00 1.17 -0.69 0.00 0.00 178.15 178.33 3kir n LYS 40 N -5.53 0.00 0.26 2.37 4.81 -0.77 -0.62 118.16 118.67 3kir n LYS 40 Ca -0.10 0.84 0.12 0.00 -0.87 0.00 0.00 58.31 58.30 3kir n LYS 40 Cb 0.44 -1.45 0.65 0.00 0.02 0.00 0.00 35.03 34.69 3kir n LYS 40 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 3kir h ASN 41 N 0.00 0.00 0.01 3.14 -0.26 -1.51 0.41 115.58 117.36 3kir h ASN 41 Ca 0.00 0.00 -0.14 0.00 -0.56 0.00 0.00 56.30 55.60 3kir h ASN 41 Cb 0.00 0.00 -0.02 0.00 -1.06 0.00 0.00 38.32 37.24 3kir h ASN 41 CO 0.00 0.00 -0.74 0.00 -1.06 0.00 0.00 177.43 175.63 3kir h ALA 42 N 1.39 0.15 -0.22 -0.83 0.00 -0.48 -2.76 119.26 116.51 3kir h ALA 42 Ca 0.00 -0.90 -0.00 0.00 0.00 0.00 0.00 54.91 54.01 3kir h ALA 42 Cb 0.53 0.41 -0.01 0.00 0.00 0.00 0.00 17.79 18.72 3kir h ALA 42 CO 0.00 0.41 0.13 0.28 0.00 0.00 0.00 179.25 180.07 3kir h VAL 43 N -0.95 1.10 -0.94 0.00 2.07 0.23 -2.65 116.25 115.11 3kir h VAL 43 Ca -0.20 -0.24 0.18 0.00 0.82 0.00 0.00 66.70 67.26 3kir h VAL 43 Cb 1.21 0.87 -0.08 0.00 -1.52 0.00 0.00 31.29 31.76 3kir h VAL 43 CO -0.10 0.09 0.60 -0.08 0.02 0.00 0.00 177.57 178.10 3kir h GLU 44 N 0.26 0.60 -0.78 1.57 4.81 -0.37 -1.69 114.58 118.97 3kir h GLU 44 Ca 0.08 -0.04 -0.50 0.00 -0.13 0.00 0.00 59.36 58.78 3kir h GLU 44 Cb 0.04 -0.14 -0.28 0.00 0.63 0.00 0.00 28.75 29.01 3kir h GLU 44 CO -0.01 0.40 0.25 0.25 -0.73 0.00 0.00 179.01 179.17 3kir n THR 45 N -4.60 3.06 0.00 0.32 -2.24 -1.02 -2.95 114.28 106.85 3kir n THR 45 Ca 0.20 -2.94 0.00 0.00 -2.27 0.00 0.00 64.05 59.04 3kir n THR 45 Cb 0.58 -0.80 0.00 0.00 -2.10 0.00 0.00 70.33 68.01 3kir n THR 45 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kir n ALA 46 N -0.98 0.01 -2.05 6.98 0.00 -0.72 -4.80 120.51 118.96 3kir n ALA 46 Ca 0.51 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.99 3kir n ALA 46 Cb 1.02 0.00 0.06 0.00 0.00 0.00 0.00 19.45 20.53 3kir n ALA 46 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3kir n PHE 47 N -0.01 0.00 -3.47 0.00 3.01 -0.73 -5.02 117.46 111.24 3kir n PHE 47 Ca 0.00 -0.56 -0.13 0.00 1.01 0.00 0.00 57.45 57.76 3kir n PHE 47 Cb 0.00 -0.14 -0.01 0.00 -0.01 0.00 0.00 39.48 39.32 3kir n PHE 47 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3kir n LYS 48 N -0.13 -0.88 -2.37 -1.08 5.02 -1.18 -4.89 118.16 112.66 3kir n LYS 48 Ca 0.07 -0.14 -0.04 0.00 -2.02 0.00 0.00 58.31 56.18 3kir n LYS 48 Cb 0.88 -0.74 -0.01 0.00 -0.02 0.00 0.00 35.03 35.14 3kir n LYS 48 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3kir n VAL 49 N -2.29 0.00 -3.98 -0.18 0.24 -1.15 -5.06 118.33 105.90 3kir n VAL 49 Ca -0.08 -0.35 -0.29 0.00 -2.04 0.00 0.00 64.34 61.58 3kir n VAL 49 Cb 0.22 0.10 -0.16 0.00 -1.47 0.00 0.00 33.84 32.52 3kir n VAL 49 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 3kir s LYS 50 N -2.25 2.01 -0.05 7.34 2.20 -1.26 -4.62 119.74 123.12 3kir s LYS 50 Ca 0.02 -0.58 -0.20 0.00 -0.36 0.00 0.00 55.97 54.84 3kir s LYS 50 Cb 0.00 -2.09 -0.05 0.00 -1.51 0.00 0.00 37.83 34.18 3kir s LYS 50 CO 0.01 -0.31 0.58 0.08 -0.36 0.00 0.00 175.35 175.35 3kir s VAL 51 N 1.52 5.01 -0.09 4.02 1.01 -1.26 0.83 120.40 131.44 3kir s VAL 51 Ca 0.03 1.21 0.15 0.00 0.00 0.00 0.00 61.98 63.36 3kir s VAL 51 Cb -0.14 -3.92 -0.22 0.00 0.00 0.00 0.00 36.38 32.10 3kir s VAL 51 CO -0.09 0.36 0.19 0.52 0.00 0.00 0.00 175.10 176.08 3kir n VAL 52 N 3.16 0.56 -3.70 2.92 0.31 0.51 -4.85 118.33 117.24 3kir n VAL 52 Ca -0.06 -0.52 -0.13 0.00 -0.01 0.00 0.00 64.34 63.62 3kir n VAL 52 Cb 0.51 -0.27 -0.09 0.00 -0.91 0.00 0.00 33.84 33.08 3kir n VAL 52 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 3kir s LYS 53 N -2.71 0.59 -0.05 5.55 2.20 -1.14 -4.98 119.74 119.20 3kir s LYS 53 Ca -0.07 0.68 0.03 0.00 -0.36 0.00 0.00 55.97 56.26 3kir s LYS 53 Cb 0.07 0.29 0.00 0.00 -1.51 0.00 0.00 37.83 36.68 3kir s LYS 53 CO 0.64 -0.07 -0.15 0.08 -0.36 0.00 0.00 175.35 175.49 3kir s VAL 54 N 0.24 1.30 -0.03 4.02 1.01 -1.26 0.20 120.40 125.88 3kir s VAL 54 Ca -0.00 -0.62 0.04 0.00 0.00 0.00 0.00 61.98 61.40 3kir s VAL 54 Cb -0.03 -1.14 -0.00 0.00 0.00 0.00 0.00 36.38 35.20 3kir s VAL 54 CO 0.01 0.38 -0.15 0.20 0.00 0.00 0.00 175.10 175.55 3kir s ASN 55 N 0.27 1.82 0.11 3.32 0.02 -0.93 -4.98 114.94 114.57 3kir s ASN 55 Ca -0.08 -0.29 0.03 0.00 -1.02 0.00 0.00 52.86 51.50 3kir s ASN 55 Cb -0.13 -0.40 -0.04 0.00 0.02 0.00 0.00 41.25 40.69 3kir s ASN 55 CO 0.03 0.14 -0.08 0.42 0.02 0.00 0.00 177.10 177.63 3kir s THR 56 N -0.06 0.87 -0.28 1.60 -4.23 -1.26 -0.43 115.64 111.85 3kir s THR 56 Ca -0.00 -1.96 -0.21 0.00 -1.18 0.00 0.00 61.69 58.33 3kir s THR 56 Cb -0.09 -1.72 0.11 0.00 1.34 0.00 0.00 72.50 72.14 3kir s THR 56 CO 0.01 -0.81 0.87 -1.48 -0.54 0.00 0.00 174.62 172.67 3kir s LEU 57 N -3.05 -0.64 0.51 4.79 -0.00 -0.65 -5.01 118.68 114.64 3kir s LEU 57 Ca 0.13 1.13 -0.19 0.00 -0.00 0.00 0.00 54.13 55.20 3kir s LEU 57 Cb 0.04 2.10 -0.07 0.00 -0.00 0.00 0.00 46.19 48.26 3kir s LEU 57 CO -0.03 -0.19 1.06 -1.00 -0.00 0.00 0.00 176.35 176.19 3kir s HIS 58 N 0.76 2.93 -0.54 3.48 3.76 -1.26 -1.59 115.29 122.84 3kir s HIS 58 Ca -0.03 1.56 0.04 0.00 -0.15 0.00 0.00 55.06 56.48 3kir s HIS 58 Cb -0.05 -3.10 0.15 0.00 1.11 0.00 0.00 32.58 30.70 3kir s HIS 58 CO -0.09 -1.01 0.35 0.08 -0.85 0.00 0.00 174.74 173.22 3kir s VAL 59 N -2.01 1.86 -0.32 -0.90 1.01 0.34 -4.91 120.40 115.47 3kir s VAL 59 Ca 0.68 -3.26 -0.42 0.00 0.00 0.00 0.00 61.98 58.98 3kir s VAL 59 Cb -0.18 -2.26 -0.17 0.00 0.00 0.00 0.00 36.38 33.77 3kir s VAL 59 CO 0.24 -0.99 1.66 -1.14 0.00 0.00 0.00 175.10 174.87 3kir n ARG 60 N 2.82 0.77 -2.12 2.72 0.63 -1.26 -1.93 116.66 118.28 3kir n ARG 60 Ca 0.16 0.28 -0.40 0.00 -0.92 0.00 0.00 57.85 56.98 3kir n ARG 60 Cb 0.37 -1.90 -0.01 0.00 0.45 0.00 0.00 32.46 31.36 3kir n ARG 60 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 3kir s GLY 61 N 3.13 2.94 0.36 5.14 0.00 -1.26 -4.89 107.32 112.74 3kir s GLY 61 Ca 0.99 1.19 -0.26 0.00 0.00 0.00 0.00 44.72 46.64 3kir s GLY 61 CO 0.69 1.78 1.08 0.54 0.00 0.00 0.00 173.10 177.19 3kir s LYS 62 N -2.10 4.30 -0.22 2.90 1.02 -1.26 -4.56 119.74 119.83 3kir s LYS 62 Ca 0.54 1.66 -0.17 0.00 0.02 0.00 0.00 55.97 58.02 3kir s LYS 62 Cb -0.37 -2.78 -0.03 0.00 -0.52 0.00 0.00 37.83 34.13 3kir s LYS 62 CO 0.48 -0.05 0.48 -1.59 -0.92 0.00 0.00 175.35 173.75 3kir s LYS 63 N -2.11 4.15 0.17 1.68 -2.85 -1.26 -1.61 119.74 117.90 3kir s LYS 63 Ca 0.53 0.32 0.08 0.00 -1.00 0.00 0.00 55.97 55.90 3kir s LYS 63 Cb -0.27 -3.58 -0.04 0.00 -2.06 0.00 0.00 37.83 31.88 3kir s LYS 63 CO 0.34 -0.18 -0.18 0.15 0.10 0.00 0.00 175.35 175.58 3kir s LYS 64 N 1.74 1.26 -0.03 1.78 1.02 -0.79 -4.96 119.74 119.76 3kir s LYS 64 Ca 0.22 -1.41 0.04 0.00 0.02 0.00 0.00 55.97 54.83 3kir s LYS 64 Cb -0.15 -1.28 -0.00 0.00 -0.52 0.00 0.00 37.83 35.88 3kir s LYS 64 CO 0.09 0.25 -0.13 0.50 -0.92 0.00 0.00 175.35 175.14 3kir s ARG 65 N -2.86 1.33 -0.18 1.68 3.52 -1.26 -1.74 118.95 119.44 3kir s ARG 65 Ca 0.16 -0.47 0.00 0.00 -0.13 0.00 0.00 55.73 55.29 3kir s ARG 65 Cb -0.05 -1.20 0.01 0.00 -1.56 0.00 0.00 34.95 32.14 3kir s ARG 65 CO 0.06 0.20 -0.17 -1.17 -0.81 0.00 0.00 175.30 173.42 3kir s LEU 66 N 0.03 2.31 0.00 -0.88 0.20 -1.04 -5.00 118.68 114.30 3kir s LEU 66 Ca -0.02 -0.57 0.00 0.00 0.69 0.00 0.00 54.13 54.23 3kir s LEU 66 Cb -0.09 -1.53 0.00 0.00 -0.43 0.00 0.00 46.19 44.14 3kir s LEU 66 CO 0.01 0.02 0.00 0.61 -0.29 0.00 0.00 176.35 176.70 3kir n GLY 67 N 4.47 1.91 0.55 7.98 0.00 -1.26 -2.35 105.19 116.49 3kir n GLY 67 Ca -0.20 -0.58 0.13 0.00 0.00 0.00 0.00 46.02 45.37 3kir n GLY 67 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3kir n ARG 68 N 11.57 1.76 -3.10 1.61 -4.01 -1.26 -4.85 116.66 118.38 3kir n ARG 68 Ca 0.00 -1.10 -0.42 0.00 -1.04 0.00 0.00 57.85 55.29 3kir n ARG 68 Cb 0.00 -1.47 -0.07 0.00 -3.04 0.00 0.00 32.46 27.88 3kir n ARG 68 CO 0.00 0.00 0.00 0.71 -3.04 0.00 0.00 177.63 175.30 3kir s TYR 69 N -1.97 3.13 -0.04 2.89 1.51 -0.99 -5.05 117.35 116.83 3kir s TYR 69 Ca 0.36 0.29 -0.22 0.00 -1.01 0.00 0.00 57.07 56.50 3kir s TYR 69 Cb 0.21 -3.20 -0.05 0.00 -0.11 0.00 0.00 41.96 38.81 3kir s TYR 69 CO 0.32 -0.68 0.63 -0.51 -1.11 0.00 0.00 175.55 174.21 3kir s LEU 70 N 2.76 4.37 0.00 -1.29 1.43 -1.26 -2.50 118.68 122.18 3kir s LEU 70 Ca 0.25 1.15 0.00 0.00 -1.03 0.00 0.00 54.13 54.50 3kir s LEU 70 Cb -0.14 -2.98 0.00 0.00 0.03 0.00 0.00 46.19 43.10 3kir s LEU 70 CO 0.16 0.00 0.26 0.61 0.23 0.00 0.00 176.35 177.61 3kir n GLY 71 N 2.78 2.71 3.09 -3.19 0.00 -0.71 -5.02 105.19 104.85 3kir n GLY 71 Ca -0.04 -1.58 -0.11 0.00 0.00 0.00 0.00 46.02 44.28 3kir n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kir s LYS 72 N -2.54 0.60 -0.01 1.61 1.02 -1.26 -1.88 119.74 117.27 3kir s LYS 72 Ca 0.18 -0.94 -0.12 0.00 0.02 0.00 0.00 55.97 55.12 3kir s LYS 72 Cb -0.00 -0.19 -0.05 0.00 -0.52 0.00 0.00 37.83 37.07 3kir s LYS 72 CO 0.13 0.01 0.34 1.03 -0.92 0.00 0.00 175.35 175.94 3kir s ARG 73 N -2.37 3.77 0.23 1.68 0.52 -0.63 -4.91 118.95 117.24 3kir s ARG 73 Ca -0.03 0.23 -0.28 0.00 -0.52 0.00 0.00 55.73 55.13 3kir s ARG 73 Cb -0.04 -3.16 -0.16 0.00 0.52 0.00 0.00 34.95 32.10 3kir s ARG 73 CO -0.02 0.68 0.64 -0.35 0.02 0.00 0.00 175.30 176.28 3kir n PRO 74 N 1.63 0.36 -2.62 3.54 -0.04 -1.26 -4.04 135.00 132.58 3kir n PRO 74 Ca -0.14 0.13 -0.38 0.00 -0.04 0.00 0.00 63.50 63.07 3kir n PRO 74 Cb 0.53 -1.23 -0.05 0.00 -0.04 0.00 0.00 33.50 32.71 3kir n PRO 74 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kir s ASP 75 N -0.88 7.12 0.38 3.54 1.11 -1.26 -4.13 116.67 122.55 3kir s ASP 75 Ca 0.62 2.02 0.04 0.00 0.18 0.00 0.00 52.55 55.41 3kir s ASP 75 Cb -0.86 -2.59 -0.03 0.00 1.07 0.00 0.00 42.92 40.50 3kir s ASP 75 CO 0.57 -0.23 0.12 -0.13 1.18 0.00 0.00 175.17 176.68 3kir s ARG 76 N -2.02 1.85 0.02 8.23 3.00 -0.81 -4.90 118.95 124.32 3kir s ARG 76 Ca 0.51 -2.11 0.00 0.00 0.00 0.00 0.00 55.73 54.14 3kir s ARG 76 Cb -0.23 -0.63 -0.02 0.00 0.00 0.00 0.00 34.95 34.06 3kir s ARG 76 CO 0.30 -0.42 -0.03 0.21 0.00 0.00 0.00 175.30 175.35 3kir s LYS 77 N -3.76 0.31 0.00 3.54 2.20 -1.26 0.13 119.74 120.90 3kir s LYS 77 Ca 0.27 -0.57 -0.01 0.00 -0.36 0.00 0.00 55.97 55.29 3kir s LYS 77 Cb 0.04 0.05 -0.01 0.00 -1.51 0.00 0.00 37.83 36.40 3kir s LYS 77 CO 0.15 -0.03 0.02 -1.59 -0.36 0.00 0.00 175.35 173.53 3kir s LYS 78 N -1.34 0.18 0.06 4.03 -2.85 -0.62 -1.51 119.74 117.69 3kir s LYS 78 Ca -0.14 -0.24 0.08 0.00 -1.00 0.00 0.00 55.97 54.67 3kir s LYS 78 Cb -0.09 0.07 -0.03 0.00 -2.06 0.00 0.00 37.83 35.72 3kir s LYS 78 CO -0.01 -0.03 -0.21 0.00 0.10 0.00 0.00 175.35 175.20 3kir s ALA 79 N -0.65 1.78 -0.25 0.59 0.00 -0.16 -1.64 121.76 121.44 3kir s ALA 79 Ca -0.07 -1.12 0.02 0.00 0.00 0.00 0.00 51.96 50.78 3kir s ALA 79 Cb -0.04 -0.31 0.06 0.00 0.00 0.00 0.00 23.12 22.83 3kir s ALA 79 CO -0.00 0.38 -0.08 -1.50 0.00 0.00 0.00 175.76 174.57 3kir s ILE 80 N -0.92 1.81 0.00 0.00 -1.16 0.43 0.75 121.20 122.11 3kir s ILE 80 Ca 0.07 -1.41 -0.14 0.00 -0.51 0.00 0.00 60.65 58.66 3kir s ILE 80 Cb -0.09 -2.01 -0.06 0.00 0.61 0.00 0.00 42.46 40.91 3kir s ILE 80 CO 0.03 -0.08 0.40 0.68 -2.81 0.00 0.00 174.94 173.16 3kir s VAL 81 N 1.27 5.04 -0.47 4.00 -7.23 0.61 -2.19 120.40 121.43 3kir s VAL 81 Ca -0.07 0.81 -0.11 0.00 -1.81 0.00 0.00 61.98 60.81 3kir s VAL 81 Cb -0.19 -3.70 0.11 0.00 0.56 0.00 0.00 36.38 33.15 3kir s VAL 81 CO -0.06 0.57 0.35 -1.58 -0.31 0.00 0.00 175.10 174.06 3kir s GLN 82 N -1.12 2.62 0.36 4.82 2.00 0.13 -2.01 119.66 126.46 3kir s GLN 82 Ca 0.24 -1.64 -0.26 0.00 -2.00 0.00 0.00 55.36 51.71 3kir s GLN 82 Cb -0.16 -3.95 -0.09 0.00 0.80 0.00 0.00 33.01 29.60 3kir s GLN 82 CO 0.13 -1.13 1.07 0.14 -0.50 0.00 0.00 175.29 175.01 3kir s VAL 83 N 1.44 3.59 0.28 1.34 -7.23 -0.26 0.19 120.40 119.74 3kir s VAL 83 Ca 0.04 1.35 -0.28 0.00 -1.81 0.00 0.00 61.98 61.29 3kir s VAL 83 Cb -0.26 -3.76 -0.15 0.00 0.56 0.00 0.00 36.38 32.78 3kir s VAL 83 CO 0.01 0.13 0.88 0.00 -0.31 0.00 0.00 175.10 175.81 3kir n ALA 84 N 0.35 -0.87 -1.60 1.32 0.00 0.24 -4.57 120.51 115.39 3kir n ALA 84 Ca 0.03 0.39 -0.57 0.00 0.00 0.00 0.00 53.44 53.29 3kir n ALA 84 Cb 0.48 -1.92 -0.07 0.00 0.00 0.00 0.00 19.45 17.94 3kir n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3kir n PRO 85 N 0.77 0.60 0.00 0.00 -0.04 -1.26 -1.56 135.00 133.51 3kir n PRO 85 Ca 0.12 0.22 0.00 0.00 -0.04 0.00 0.00 63.50 63.79 3kir n PRO 85 Cb 0.31 -1.80 0.00 0.00 -0.04 0.00 0.00 33.50 31.97 3kir n PRO 85 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kir n GLY 86 N 2.60 3.03 3.60 0.55 0.00 -1.26 -5.04 105.19 108.68 3kir n GLY 86 Ca 0.22 -0.84 -0.29 0.00 0.00 0.00 0.00 46.02 45.11 3kir n GLY 86 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kir s GLN 87 N 0.00 0.20 0.08 1.61 -0.21 -0.60 -5.05 119.66 115.69 3kir s GLN 87 Ca 0.00 1.00 -0.26 0.00 0.02 0.00 0.00 55.36 56.13 3kir s GLN 87 Cb 0.00 -1.67 0.08 0.00 1.00 0.00 0.00 33.01 32.42 3kir s GLN 87 CO 0.00 -3.02 0.68 -1.59 -2.12 0.00 0.00 175.29 169.24 3kir s LYS 88 N -4.66 1.14 -0.46 2.91 -2.85 -1.26 -4.88 119.74 109.68 3kir s LYS 88 Ca 0.67 -0.29 -0.05 0.00 -1.00 0.00 0.00 55.97 55.29 3kir s LYS 88 Cb -0.22 0.53 0.12 0.00 -2.06 0.00 0.00 37.83 36.20 3kir s LYS 88 CO 0.61 -0.47 0.29 0.42 0.10 0.00 0.00 175.35 176.29 3kir s ILE 89 N -3.09 3.71 0.16 3.79 1.01 -1.26 -4.98 121.20 120.55 3kir s ILE 89 Ca -0.01 -2.05 -0.24 0.00 0.00 0.00 0.00 60.65 58.36 3kir s ILE 89 Cb -0.01 -3.49 0.05 0.00 0.01 0.00 0.00 42.46 39.02 3kir s ILE 89 CO -0.08 -0.75 1.60 -0.33 0.00 0.00 0.00 174.94 175.38 3kir h GLU 90 N 8.10 -0.26 0.00 2.79 4.39 -2.00 -1.54 114.58 126.07 3kir h GLU 90 Ca -0.15 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.57 3kir h GLU 90 Cb 1.05 0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.76 3kir h GLU 90 CO 0.76 -0.17 0.88 0.00 -1.16 0.00 0.00 179.01 179.32 3kir h ALA 91 N 0.70 1.83 -0.11 3.43 0.00 -2.00 0.64 119.26 123.74 3kir h ALA 91 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.07 3kir h ALA 91 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.33 3kir h ALA 91 CO -0.53 -0.83 0.00 1.28 0.00 0.00 0.00 179.25 179.17 3kir n LEU 92 N -2.38 2.68 -0.04 0.00 4.77 -0.58 -4.65 117.00 116.80 3kir n LEU 92 Ca -0.00 -2.59 0.13 0.00 -0.03 0.00 0.00 56.01 53.52 3kir n LEU 92 Cb 0.88 -0.30 0.41 0.00 -2.33 0.00 0.00 43.42 42.08 3kir n LEU 92 CO 0.01 0.65 0.66 -0.62 -1.33 0.00 0.00 177.39 176.76 3kir n GLU 93 N -0.65 0.16 0.00 3.23 -0.58 0.22 -5.07 120.64 117.95 3kir n GLU 93 Ca 0.12 -0.07 0.15 0.00 -0.42 0.00 0.00 57.16 56.94 3kir n GLU 93 Cb 0.55 -1.50 0.69 0.00 -0.57 0.00 0.00 31.44 30.61 3kir n GLU 93 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06