#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kni n ALA 4 N 0.00 0.00 0.44 6.98 0.00 -1.26 -4.32 120.51 122.34 3kni n ALA 4 Ca 0.00 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.49 3kni n ALA 4 Cb 0.00 0.00 0.25 0.00 0.00 0.00 0.00 19.45 19.70 3kni n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kni n TYR 5 N 0.00 0.00 0.10 0.00 4.02 -1.26 -2.41 117.16 117.61 3kni n TYR 5 Ca 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 57.90 57.72 3kni n TYR 5 Cb 0.00 -0.42 -0.14 0.00 -0.02 0.00 0.00 39.34 38.76 3kni n TYR 5 CO 0.00 0.00 0.00 -0.44 -1.01 0.00 0.00 176.86 175.41 3kni h ASP 6 N 0.00 0.46 0.41 7.72 3.32 -2.00 -3.35 116.42 122.98 3kni h ASP 6 Ca 0.00 -0.51 -0.14 0.00 0.02 0.00 0.00 57.03 56.41 3kni h ASP 6 Cb 0.16 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.54 3kni h ASP 6 CO 0.00 1.40 -0.58 0.58 -1.72 0.00 0.00 179.24 178.92 3kni h VAL 7 N 0.08 1.39 -3.43 -1.35 2.07 -1.85 -3.40 116.25 109.76 3kni h VAL 7 Ca -0.16 -1.94 -0.69 0.00 0.82 0.00 0.00 66.70 64.73 3kni h VAL 7 Cb 2.00 1.99 -0.19 0.00 -1.52 0.00 0.00 31.29 33.57 3kni h VAL 7 CO 0.21 0.57 -0.11 -0.63 0.02 0.00 0.00 177.57 177.63 3kni s ILE 8 N -3.78 5.01 -0.14 4.57 1.01 -1.25 -2.15 121.20 124.47 3kni s ILE 8 Ca -0.03 -0.42 -0.11 0.00 0.00 0.00 0.00 60.65 60.08 3kni s ILE 8 Cb 0.12 -4.15 -0.08 0.00 0.01 0.00 0.00 42.46 38.37 3kni s ILE 8 CO 0.78 -0.57 0.09 -0.07 0.00 0.00 0.00 174.94 175.17 3kni h LEU 9 N 9.29 0.00 -7.76 2.97 3.38 -0.63 -3.48 115.31 119.07 3kni h LEU 9 Ca -0.27 -0.23 0.11 0.00 0.09 0.00 0.00 57.88 57.58 3kni h LEU 9 Cb 1.10 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.78 3kni h LEU 9 CO 0.87 0.83 0.35 0.00 0.09 0.00 0.00 178.44 180.58 3kni s ALA 10 N -2.53 -1.45 0.15 1.53 0.00 -1.10 -4.95 121.76 113.40 3kni s ALA 10 Ca -0.13 -0.02 0.05 0.00 0.00 0.00 0.00 51.96 51.86 3kni s ALA 10 Cb 0.01 0.74 -0.04 0.00 0.00 0.00 0.00 23.12 23.84 3kni s ALA 10 CO 0.28 -1.01 0.09 -1.25 0.00 0.00 0.00 175.76 173.87 3kni s PRO 11 N -3.60 2.75 0.00 0.00 0.04 -1.26 0.19 135.00 133.12 3kni s PRO 11 Ca 0.11 -0.91 0.00 0.00 0.04 0.00 0.00 61.00 60.24 3kni s PRO 11 Cb -0.04 -2.57 0.00 0.00 0.04 0.00 0.00 34.50 31.93 3kni s PRO 11 CO 0.03 0.49 0.00 1.33 0.04 0.00 0.00 177.00 178.89 3kni n VAL 12 N -0.16 0.00 -1.25 -0.36 0.24 0.37 -4.81 118.33 112.36 3kni n VAL 12 Ca -0.09 0.00 -0.01 0.00 -2.04 0.00 0.00 64.34 62.21 3kni n VAL 12 Cb 0.54 0.00 -0.00 0.00 -1.47 0.00 0.00 33.84 32.91 3kni n VAL 12 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 3kni n LEU 13 N 0.00 -0.28 -4.54 1.34 4.77 -1.26 -4.97 117.00 112.07 3kni n LEU 13 Ca 0.00 0.01 -0.34 0.00 -0.03 0.00 0.00 56.01 55.65 3kni n LEU 13 Cb 0.00 -0.57 -0.12 0.00 -2.33 0.00 0.00 43.42 40.40 3kni n LEU 13 CO 0.00 -0.03 -0.36 -0.55 -1.33 0.00 0.00 177.39 175.12 3kni s SER 14 N -2.99 4.76 0.52 -1.43 0.15 -1.26 -4.95 113.70 108.50 3kni s SER 14 Ca 0.00 -0.08 0.34 0.00 0.70 0.00 0.00 55.95 56.91 3kni s SER 14 Cb 0.00 -1.56 1.48 0.00 -1.71 0.00 0.00 66.02 64.24 3kni s SER 14 CO 0.00 0.25 1.80 -0.08 1.20 0.00 0.00 173.24 176.41 3kni h GLU 15 N 6.09 0.06 -0.21 5.44 4.57 -1.99 3.57 114.58 132.11 3kni h GLU 15 Ca -0.38 -0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 57.71 3kni h GLU 15 Cb 1.19 -0.01 -0.00 0.00 -0.16 0.00 0.00 28.75 29.76 3kni h GLU 15 CO 0.58 0.04 -0.19 -0.22 -1.18 0.00 0.00 179.01 178.05 3kni h LYS 16 N 0.06 0.50 0.64 1.92 3.64 -1.98 -2.82 116.57 118.53 3kni h LYS 16 Ca 0.58 -0.25 -0.03 0.00 -1.27 0.00 0.00 60.65 59.67 3kni h LYS 16 Cb 2.17 0.01 0.01 0.00 -0.41 0.00 0.00 32.23 34.00 3kni h LYS 16 CO -0.06 0.83 -0.31 0.00 -2.27 0.00 0.00 179.45 177.64 3kni h ALA 17 N 0.66 -1.19 -0.97 5.00 0.00 0.61 -2.74 119.26 120.64 3kni h ALA 17 Ca 0.04 -0.19 0.30 0.00 0.00 0.00 0.00 54.91 55.06 3kni h ALA 17 Cb 0.73 0.33 -0.17 0.00 0.00 0.00 0.00 17.79 18.68 3kni h ALA 17 CO 0.05 -1.13 0.20 1.88 0.00 0.00 0.00 179.25 180.25 3kni h TYR 18 N -0.88 0.26 0.00 0.00 0.05 -0.70 1.67 116.97 117.37 3kni h TYR 18 Ca -0.09 0.06 0.00 0.00 0.05 0.00 0.00 58.73 58.75 3kni h TYR 18 Cb 0.66 0.04 0.00 0.00 1.01 0.00 0.00 36.73 38.44 3kni h TYR 18 CO 0.08 -0.39 0.00 0.00 -1.05 0.00 0.00 178.16 176.80 3kni n ALA 19 N -2.82 1.36 -0.03 3.88 0.00 -1.03 -0.64 120.51 121.22 3kni n ALA 19 Ca 0.26 0.00 -0.02 0.00 0.00 0.00 0.00 53.44 53.68 3kni n ALA 19 Cb 0.87 -0.91 -0.05 0.00 0.00 0.00 0.00 19.45 19.36 3kni n ALA 19 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kni n GLY 20 N -0.66 -0.34 0.28 0.00 0.00 0.57 -4.64 105.19 100.41 3kni n GLY 20 Ca 0.00 -0.12 0.07 0.00 0.00 0.00 0.00 46.02 45.97 3kni n GLY 20 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 3kni h PHE 21 N 0.00 0.11 -0.82 1.61 0.05 -0.71 -0.18 116.94 116.99 3kni h PHE 21 Ca -0.16 0.05 0.11 0.00 3.82 0.00 0.00 57.97 61.79 3kni h PHE 21 Cb 1.28 0.07 -0.13 0.00 2.00 0.00 0.00 35.95 39.17 3kni h PHE 21 CO 0.00 -0.20 -0.46 0.00 -0.18 0.00 0.00 178.31 177.47 3kni h ALA 22 N 1.71 -0.22 -3.00 2.45 0.00 -1.82 -3.37 119.26 115.00 3kni h ALA 22 Ca 0.45 0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.53 3kni h ALA 22 Cb 0.82 1.08 0.00 0.00 0.00 0.00 0.00 17.79 19.69 3kni h ALA 22 CO -0.63 -0.80 0.00 0.39 0.00 0.00 0.00 179.25 178.21 3kni n GLU 23 N -5.39 3.84 0.00 0.00 4.71 -0.09 -4.94 120.64 118.77 3kni n GLU 23 Ca 0.05 0.00 0.09 0.00 -0.01 0.00 0.00 57.16 57.29 3kni n GLU 23 Cb 0.34 0.00 -0.04 0.00 -1.01 0.00 0.00 31.44 30.73 3kni n GLU 23 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 3kni n GLY 24 N 4.30 -0.28 3.56 0.62 0.00 -1.25 -4.95 105.19 107.19 3kni n GLY 24 Ca 0.00 -0.53 -0.39 0.00 0.00 0.00 0.00 46.02 45.10 3kni n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kni s LYS 25 N -2.38 2.71 -0.25 1.61 1.02 -1.14 -4.24 119.74 117.07 3kni s LYS 25 Ca 0.12 0.78 -0.03 0.00 0.02 0.00 0.00 55.97 56.86 3kni s LYS 25 Cb 0.15 -4.37 0.01 0.00 -0.52 0.00 0.00 37.83 33.10 3kni s LYS 25 CO 0.59 -2.63 -0.04 0.71 -0.92 0.00 0.00 175.35 173.06 3kni s TYR 26 N 8.91 3.04 -0.08 3.18 1.51 -1.23 -2.81 117.35 129.86 3kni s TYR 26 Ca 0.71 -1.30 -0.02 0.00 -1.01 0.00 0.00 57.07 55.45 3kni s TYR 26 Cb -0.14 -2.10 -0.03 0.00 -0.11 0.00 0.00 41.96 39.58 3kni s TYR 26 CO 0.23 -0.66 0.03 0.95 -1.11 0.00 0.00 175.55 174.99 3kni s THR 27 N 1.39 4.50 0.06 -0.71 -4.23 -1.26 -3.44 115.64 111.96 3kni s THR 27 Ca 0.02 -0.21 0.04 0.00 -1.18 0.00 0.00 61.69 60.36 3kni s THR 27 Cb -0.16 -2.92 -0.03 0.00 1.34 0.00 0.00 72.50 70.73 3kni s THR 27 CO -0.03 0.58 -0.11 -0.36 -0.54 0.00 0.00 174.62 174.15 3kni s PHE 28 N -0.94 0.97 0.20 3.99 0.40 0.07 0.14 117.98 122.81 3kni s PHE 28 Ca 0.15 -0.51 -0.30 0.00 -0.60 0.00 0.00 56.93 55.67 3kni s PHE 28 Cb -0.11 -0.55 -0.08 0.00 0.51 0.00 0.00 43.02 42.78 3kni s PHE 28 CO 0.04 -0.01 1.27 -1.58 0.70 0.00 0.00 175.22 175.63 3kni s TRP 29 N -1.50 3.32 0.01 0.36 0.23 0.51 -0.69 118.94 121.17 3kni s TRP 29 Ca -0.04 1.31 -0.05 0.00 -2.03 0.00 0.00 56.10 55.28 3kni s TRP 29 Cb -0.09 -3.54 -0.00 0.00 0.03 0.00 0.00 33.47 29.87 3kni s TRP 29 CO 0.01 -1.62 0.09 0.54 0.96 0.00 0.00 176.95 176.94 3kni s VAL 30 N 0.01 0.09 -0.50 4.03 0.11 -0.16 0.01 120.40 124.00 3kni s VAL 30 Ca 0.55 -0.75 -0.46 0.00 -2.93 0.00 0.00 61.98 58.39 3kni s VAL 30 Cb -0.35 -0.39 -0.20 0.00 -1.53 0.00 0.00 36.38 33.92 3kni s VAL 30 CO 0.38 -0.41 1.72 1.57 -3.33 0.00 0.00 175.10 175.03 3kni n HIS 31 N 1.49 1.59 0.31 1.54 -0.00 -0.91 -4.09 115.22 115.15 3kni n HIS 31 Ca -0.23 1.04 0.13 0.00 0.46 0.00 0.00 57.72 59.12 3kni n HIS 31 Cb 0.55 -2.23 0.69 0.00 -0.12 0.00 0.00 29.99 28.89 3kni n HIS 31 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 3kni h PRO 32 N 5.98 0.00 0.00 1.57 0.13 -1.91 0.66 132.00 138.43 3kni h PRO 32 Ca -0.35 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.78 3kni h PRO 32 Cb 1.37 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.50 3kni h PRO 32 CO 1.00 0.00 -0.75 1.63 -0.23 0.00 0.00 178.00 179.65 3kni n LYS 33 N -2.75 0.15 -0.08 0.86 4.76 -1.26 -4.94 118.16 114.90 3kni n LYS 33 Ca -0.02 0.01 -0.06 0.00 -2.87 0.00 0.00 58.31 55.37 3kni n LYS 33 Cb 0.42 -1.57 0.06 0.00 -1.84 0.00 0.00 35.03 32.11 3kni n LYS 33 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3kni n ALA 34 N -1.67 -1.12 -3.27 7.82 0.00 0.23 -5.09 120.51 117.41 3kni n ALA 34 Ca 0.04 -0.33 -0.09 0.00 0.00 0.00 0.00 53.44 53.06 3kni n ALA 34 Cb 0.39 -0.03 -0.05 0.00 0.00 0.00 0.00 19.45 19.76 3kni n ALA 34 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 3kni s THR 35 N -1.14 0.00 -1.53 0.00 -4.23 -1.26 -4.99 115.64 102.50 3kni s THR 35 Ca 0.14 -1.32 0.08 0.00 -1.18 0.00 0.00 61.69 59.41 3kni s THR 35 Cb -0.03 -2.14 0.16 0.00 1.34 0.00 0.00 72.50 71.83 3kni s THR 35 CO 0.12 -0.01 1.09 0.29 -0.54 0.00 0.00 174.62 175.57 3kni n LYS 36 N -0.39 0.14 -0.06 3.99 4.76 -1.26 -0.55 118.16 124.80 3kni n LYS 36 Ca -0.02 0.17 -0.09 0.00 -2.87 0.00 0.00 58.31 55.50 3kni n LYS 36 Cb 0.62 -1.50 -0.05 0.00 -1.84 0.00 0.00 35.03 32.26 3kni n LYS 36 CO 0.00 0.00 0.00 2.41 -1.37 0.00 0.00 177.40 178.44 3kni n THR 37 N -1.24 0.64 0.19 -0.18 -1.04 -1.26 -4.30 114.28 107.10 3kni n THR 37 Ca 0.04 -0.22 -0.15 0.00 -2.04 0.00 0.00 64.05 61.69 3kni n THR 37 Cb 0.06 -1.15 -0.08 0.00 -1.82 0.00 0.00 70.33 67.34 3kni n THR 37 CO 0.00 0.00 0.00 -0.08 -0.64 0.00 0.00 175.07 174.35 3kni h GLU 38 N -0.14 -0.41 -0.32 -2.82 4.81 -1.82 -2.48 114.58 111.40 3kni h GLU 38 Ca -0.26 0.03 0.04 0.00 -0.13 0.00 0.00 59.36 59.03 3kni h GLU 38 Cb 1.34 0.09 -0.07 0.00 0.63 0.00 0.00 28.75 30.74 3kni h GLU 38 CO -0.09 -0.27 -0.53 0.82 -0.73 0.00 0.00 179.01 178.21 3kni h ILE 39 N -0.42 0.00 0.00 2.32 1.08 -1.09 0.23 117.51 119.62 3kni h ILE 39 Ca -0.04 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.43 3kni h ILE 39 Cb 0.33 0.00 0.00 0.00 -3.07 0.00 0.00 36.82 34.08 3kni h ILE 39 CO 0.07 0.00 0.00 1.17 -0.69 0.00 0.00 178.15 178.70 3kni n LYS 40 N -5.26 0.00 -0.25 2.37 4.81 -1.15 0.28 118.16 118.96 3kni n LYS 40 Ca -0.04 0.63 -0.09 0.00 -0.87 0.00 0.00 58.31 57.94 3kni n LYS 40 Cb 0.34 -1.09 -0.07 0.00 0.02 0.00 0.00 35.03 34.22 3kni n LYS 40 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 3kni h ASN 41 N 0.00 -1.55 -0.90 3.14 -0.26 -1.14 2.09 115.58 116.96 3kni h ASN 41 Ca 0.00 0.23 0.21 0.00 -0.56 0.00 0.00 56.30 56.18 3kni h ASN 41 Cb 0.00 0.67 -0.12 0.00 -1.06 0.00 0.00 38.32 37.81 3kni h ASN 41 CO 0.00 -0.21 0.42 0.00 -1.06 0.00 0.00 177.43 176.58 3kni h ALA 42 N -0.02 1.45 0.80 -0.83 0.00 0.21 0.31 119.26 121.18 3kni h ALA 42 Ca 0.10 0.15 -0.04 0.00 0.00 0.00 0.00 54.91 55.12 3kni h ALA 42 Cb 0.35 0.11 0.01 0.00 0.00 0.00 0.00 17.79 18.26 3kni h ALA 42 CO -0.63 -0.30 -0.39 0.28 0.00 0.00 0.00 179.25 178.22 3kni h VAL 43 N 0.45 0.00 -0.58 0.00 2.07 1.23 -2.20 116.25 117.21 3kni h VAL 43 Ca 0.55 -0.11 0.11 0.00 0.82 0.00 0.00 66.70 68.07 3kni h VAL 43 Cb 1.02 0.00 -0.11 0.00 -1.52 0.00 0.00 31.29 30.68 3kni h VAL 43 CO -0.50 0.00 -0.32 -0.33 0.02 0.00 0.00 177.57 176.44 3kni h GLU 44 N -1.19 -0.15 0.00 1.57 5.08 0.42 -1.65 114.58 118.65 3kni h GLU 44 Ca -0.11 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.26 3kni h GLU 44 Cb 0.83 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.11 3kni h GLU 44 CO 0.18 -0.10 0.00 0.25 -1.00 0.00 0.00 179.01 178.34 3kni n THR 45 N -5.43 0.76 -0.07 1.13 -2.24 0.95 -0.89 114.28 108.50 3kni n THR 45 Ca 0.04 0.13 -0.13 0.00 -2.27 0.00 0.00 64.05 61.82 3kni n THR 45 Cb 0.35 -0.97 -0.14 0.00 -2.10 0.00 0.00 70.33 67.47 3kni n THR 45 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kni n ALA 46 N -1.69 1.37 -0.27 6.98 0.00 -0.66 -4.40 120.51 121.85 3kni n ALA 46 Ca 0.03 -1.00 0.04 0.00 0.00 0.00 0.00 53.44 52.51 3kni n ALA 46 Cb 0.26 -0.43 0.10 0.00 0.00 0.00 0.00 19.45 19.38 3kni n ALA 46 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3kni n PHE 47 N -3.07 0.27 -3.88 0.00 3.72 -0.99 -5.03 117.46 108.48 3kni n PHE 47 Ca -0.32 -0.59 -0.31 0.00 -0.05 0.00 0.00 57.45 56.19 3kni n PHE 47 Cb 1.07 -0.08 0.01 0.00 -0.94 0.00 0.00 39.48 39.54 3kni n PHE 47 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34 3kni n LYS 48 N -0.21 -1.19 -0.23 -1.08 5.02 -0.06 -4.98 118.16 115.43 3kni n LYS 48 Ca 0.08 0.56 0.00 0.00 -2.02 0.00 0.00 58.31 56.93 3kni n LYS 48 Cb 0.42 -2.26 0.00 0.00 -0.02 0.00 0.00 35.03 33.17 3kni n LYS 48 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3kni n VAL 49 N -3.28 0.00 -3.90 -0.18 0.24 -1.18 -5.07 118.33 104.97 3kni n VAL 49 Ca -0.27 0.00 -0.17 0.00 -2.04 0.00 0.00 64.34 61.85 3kni n VAL 49 Cb 0.66 0.00 -0.16 0.00 -1.47 0.00 0.00 33.84 32.87 3kni n VAL 49 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 3kni s LYS 50 N 0.66 0.28 0.01 7.34 2.20 -1.26 -4.70 119.74 124.27 3kni s LYS 50 Ca 0.00 0.10 -0.18 0.00 -0.36 0.00 0.00 55.97 55.53 3kni s LYS 50 Cb 0.00 -0.50 -0.06 0.00 -1.51 0.00 0.00 37.83 35.76 3kni s LYS 50 CO 0.00 -0.16 0.50 0.08 -0.36 0.00 0.00 175.35 175.41 3kni s VAL 51 N 1.14 4.92 -0.17 4.02 1.01 -1.26 -0.60 120.40 129.46 3kni s VAL 51 Ca -0.08 1.05 -0.11 0.00 0.00 0.00 0.00 61.98 62.84 3kni s VAL 51 Cb -0.13 -3.82 -0.07 0.00 0.00 0.00 0.00 36.38 32.35 3kni s VAL 51 CO -0.02 0.52 -0.25 0.52 0.00 0.00 0.00 175.10 175.87 3kni n VAL 52 N 2.12 1.16 -4.36 2.92 0.31 -0.50 -4.78 118.33 115.21 3kni n VAL 52 Ca -0.11 -0.14 -0.24 0.00 -0.01 0.00 0.00 64.34 63.84 3kni n VAL 52 Cb 0.51 -1.86 -0.13 0.00 -0.91 0.00 0.00 33.84 31.46 3kni n VAL 52 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 3kni s LYS 53 N -2.43 1.15 -0.07 5.55 2.20 -1.25 -4.97 119.74 119.92 3kni s LYS 53 Ca -0.25 -1.08 0.03 0.00 -0.36 0.00 0.00 55.97 54.30 3kni s LYS 53 Cb 0.08 -1.36 0.01 0.00 -1.51 0.00 0.00 37.83 35.06 3kni s LYS 53 CO 0.33 0.32 -0.15 0.08 -0.36 0.00 0.00 175.35 175.58 3kni s VAL 54 N -1.08 1.32 -0.11 4.02 1.01 -1.26 0.77 120.40 125.07 3kni s VAL 54 Ca 0.06 -0.59 0.00 0.00 0.00 0.00 0.00 61.98 61.45 3kni s VAL 54 Cb -0.10 -1.18 0.02 0.00 0.00 0.00 0.00 36.38 35.12 3kni s VAL 54 CO 0.03 0.39 -0.11 0.20 0.00 0.00 0.00 175.10 175.62 3kni s ASN 55 N 0.55 2.22 0.26 3.32 0.02 -0.48 -4.97 114.94 115.85 3kni s ASN 55 Ca -0.14 -0.35 0.11 0.00 -1.02 0.00 0.00 52.86 51.46 3kni s ASN 55 Cb -0.16 -0.93 -0.05 0.00 0.02 0.00 0.00 41.25 40.14 3kni s ASN 55 CO 0.05 -0.06 -0.19 0.42 0.02 0.00 0.00 177.10 177.33 3kni s THR 56 N 1.39 2.28 -0.29 1.60 -4.23 -1.26 0.13 115.64 115.25 3kni s THR 56 Ca -0.00 -2.34 -0.16 0.00 -1.18 0.00 0.00 61.69 58.01 3kni s THR 56 Cb -0.13 -2.22 0.16 0.00 1.34 0.00 0.00 72.50 71.64 3kni s THR 56 CO -0.06 -0.44 1.00 -1.48 -0.54 0.00 0.00 174.62 173.10 3kni s LEU 57 N -3.43 -0.51 0.22 4.79 -0.00 -0.71 -5.01 118.68 114.04 3kni s LEU 57 Ca 0.28 0.76 -0.30 0.00 -0.00 0.00 0.00 54.13 54.86 3kni s LEU 57 Cb -0.04 1.66 -0.10 0.00 -0.00 0.00 0.00 46.19 47.71 3kni s LEU 57 CO 0.13 -0.11 1.47 -1.00 -0.00 0.00 0.00 176.35 176.83 3kni s HIS 58 N 1.80 3.04 -0.37 3.48 3.76 -1.26 -2.70 115.29 123.05 3kni s HIS 58 Ca -0.06 0.93 0.01 0.00 -0.15 0.00 0.00 55.06 55.79 3kni s HIS 58 Cb -0.05 -3.84 0.10 0.00 1.11 0.00 0.00 32.58 29.91 3kni s HIS 58 CO -0.16 -2.82 0.11 0.08 -0.85 0.00 0.00 174.74 171.10 3kni s VAL 59 N 0.30 2.77 0.34 -0.90 1.01 0.01 -4.96 120.40 118.98 3kni s VAL 59 Ca 0.62 -2.13 -0.26 0.00 0.00 0.00 0.00 61.98 60.21 3kni s VAL 59 Cb -0.42 -2.93 -0.13 0.00 0.00 0.00 0.00 36.38 32.90 3kni s VAL 59 CO 0.40 -0.59 0.90 -1.14 0.00 0.00 0.00 175.10 174.67 3kni n ARG 60 N 4.43 1.13 -1.08 2.72 0.63 -1.26 -0.95 116.66 122.28 3kni n ARG 60 Ca -0.00 0.40 -0.31 0.00 -0.92 0.00 0.00 57.85 57.01 3kni n ARG 60 Cb 0.42 -1.79 0.12 0.00 0.45 0.00 0.00 32.46 31.66 3kni n ARG 60 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 3kni s GLY 61 N -0.70 1.78 -0.27 5.14 0.00 -1.26 -4.75 107.32 107.25 3kni s GLY 61 Ca 0.61 0.48 -0.10 0.00 0.00 0.00 0.00 44.72 45.71 3kni s GLY 61 CO 0.59 0.87 0.16 1.25 0.00 0.00 0.00 173.10 175.97 3kni s LYS 62 N -4.64 3.89 -0.06 2.90 2.20 -1.26 -4.83 119.74 117.94 3kni s LYS 62 Ca 0.65 -0.35 -0.21 0.00 -0.36 0.00 0.00 55.97 55.70 3kni s LYS 62 Cb -0.21 -3.59 -0.04 0.00 -1.51 0.00 0.00 37.83 32.48 3kni s LYS 62 CO 0.55 -0.17 0.62 -1.59 -0.36 0.00 0.00 175.35 174.39 3kni s LYS 63 N 1.71 4.38 0.00 4.03 -2.85 -1.26 -1.06 119.74 124.69 3kni s LYS 63 Ca 0.07 0.74 0.00 0.00 -1.00 0.00 0.00 55.97 55.78 3kni s LYS 63 Cb -0.16 -3.41 0.00 0.00 -2.06 0.00 0.00 37.83 32.20 3kni s LYS 63 CO 0.09 0.17 0.00 1.63 0.10 0.00 0.00 175.35 177.35 3kni n LYS 64 N 3.45 0.66 -3.67 1.78 5.02 0.12 -4.96 118.16 120.56 3kni n LYS 64 Ca -0.04 0.00 -0.11 0.00 -2.02 0.00 0.00 58.31 56.14 3kni n LYS 64 Cb 0.51 0.00 -0.05 0.00 -0.02 0.00 0.00 35.03 35.47 3kni n LYS 64 CO 0.00 0.00 0.00 -0.98 -0.52 0.00 0.00 177.40 175.90 3kni s ARG 65 N -1.65 1.00 -0.54 1.97 1.70 -1.26 -0.67 118.95 119.49 3kni s ARG 65 Ca 0.00 -0.65 0.06 0.00 -0.47 0.00 0.00 55.73 54.67 3kni s ARG 65 Cb 0.00 0.44 0.22 0.00 -0.57 0.00 0.00 34.95 35.03 3kni s ARG 65 CO 0.00 -0.37 0.55 -0.11 -1.08 0.00 0.00 175.30 174.30 3kni n LEU 66 N -0.01 1.83 0.00 -1.89 0.00 -0.74 -4.90 117.00 111.30 3kni n LEU 66 Ca -0.17 -4.99 0.00 0.00 0.00 0.00 0.00 56.01 50.85 3kni n LEU 66 Cb 0.63 -0.11 0.00 0.00 0.00 0.00 0.00 43.42 43.94 3kni n LEU 66 CO 0.19 1.96 0.00 0.61 0.00 0.00 0.00 177.39 180.14 3kni n GLY 67 N 1.62 2.91 0.00 -3.96 0.00 -1.26 -4.06 105.19 100.43 3kni n GLY 67 Ca 0.25 -0.75 0.00 0.00 0.00 0.00 0.00 46.02 45.52 3kni n GLY 67 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3kni n ARG 68 N 0.00 0.00 -3.29 1.61 -4.01 -1.26 -5.10 116.66 104.61 3kni n ARG 68 Ca 0.00 0.00 -0.40 0.00 -1.04 0.00 0.00 57.85 56.41 3kni n ARG 68 Cb 0.00 0.00 -0.08 0.00 -3.04 0.00 0.00 32.46 29.34 3kni n ARG 68 CO 0.00 0.00 0.00 0.71 -3.04 0.00 0.00 177.63 175.30 3kni s TYR 69 N 0.00 3.26 -0.95 2.89 1.51 -1.26 -5.01 117.35 117.79 3kni s TYR 69 Ca 0.00 0.56 -0.19 0.00 -1.01 0.00 0.00 57.07 56.43 3kni s TYR 69 Cb 0.00 -2.67 0.12 0.00 -0.11 0.00 0.00 41.96 39.31 3kni s TYR 69 CO 0.00 -0.26 1.18 -1.17 -1.11 0.00 0.00 175.55 174.19 3kni s LEU 70 N 2.20 4.84 0.00 -1.29 0.20 -1.26 -1.79 118.68 121.58 3kni s LEU 70 Ca 0.19 -1.99 0.00 0.00 0.69 0.00 0.00 54.13 53.02 3kni s LEU 70 Cb -0.16 -2.42 0.00 0.00 -0.43 0.00 0.00 46.19 43.19 3kni s LEU 70 CO 0.09 -1.12 0.04 0.61 -0.29 0.00 0.00 176.35 175.69 3kni n GLY 71 N 5.65 3.52 3.40 7.98 0.00 0.15 -4.99 105.19 120.90 3kni n GLY 71 Ca 0.26 -2.35 -0.21 0.00 0.00 0.00 0.00 46.02 43.72 3kni n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kni s LYS 72 N -3.73 1.47 0.12 1.61 3.01 -1.26 0.12 119.74 121.07 3kni s LYS 72 Ca 0.03 -1.67 -0.07 0.00 -1.01 0.00 0.00 55.97 53.25 3kni s LYS 72 Cb -0.00 -1.35 -0.06 0.00 -1.01 0.00 0.00 37.83 35.41 3kni s LYS 72 CO 0.02 0.22 0.40 1.03 0.51 0.00 0.00 175.35 177.54 3kni s ARG 73 N -3.60 3.70 0.53 1.68 0.52 -0.22 -4.88 118.95 116.68 3kni s ARG 73 Ca 0.26 0.06 -0.21 0.00 -0.52 0.00 0.00 55.73 55.32 3kni s ARG 73 Cb -0.02 -2.89 -0.07 0.00 0.52 0.00 0.00 34.95 32.50 3kni s ARG 73 CO 0.10 0.49 1.10 -0.35 0.02 0.00 0.00 175.30 176.66 3kni n PRO 74 N 0.42 1.28 -2.66 3.54 -0.04 -1.26 -4.09 135.00 132.20 3kni n PRO 74 Ca -0.05 0.48 -0.40 0.00 -0.04 0.00 0.00 63.50 63.49 3kni n PRO 74 Cb 0.52 -2.26 -0.05 0.00 -0.04 0.00 0.00 33.50 31.67 3kni n PRO 74 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kni s ASP 75 N -0.99 7.49 0.25 3.54 1.11 -1.26 -4.32 116.67 122.49 3kni s ASP 75 Ca 0.71 1.99 0.00 0.00 0.18 0.00 0.00 52.55 55.43 3kni s ASP 75 Cb -0.46 -2.61 -0.00 0.00 1.07 0.00 0.00 42.92 40.93 3kni s ASP 75 CO 0.51 -0.00 0.01 0.54 1.18 0.00 0.00 175.17 177.40 3kni n ARG 76 N 1.86 1.31 -3.75 8.23 1.74 -0.13 -4.90 116.66 121.02 3kni n ARG 76 Ca -0.00 -1.84 -0.12 0.00 -0.77 0.00 0.00 57.85 55.11 3kni n ARG 76 Cb 0.47 0.55 -0.11 0.00 -1.02 0.00 0.00 32.46 32.35 3kni n ARG 76 CO 0.00 0.00 0.00 0.21 -1.52 0.00 0.00 177.63 176.32 3kni s LYS 77 N -2.90 0.33 0.03 5.56 2.20 -1.26 -0.81 119.74 122.89 3kni s LYS 77 Ca 0.01 0.48 0.04 0.00 -0.36 0.00 0.00 55.97 56.14 3kni s LYS 77 Cb 0.00 0.10 -0.02 0.00 -1.51 0.00 0.00 37.83 36.40 3kni s LYS 77 CO 0.01 -0.08 -0.11 -1.59 -0.36 0.00 0.00 175.35 173.22 3kni s LYS 78 N 0.49 0.75 0.31 4.03 -2.85 -1.10 -0.99 119.74 120.39 3kni s LYS 78 Ca -0.03 -0.64 0.10 0.00 -1.00 0.00 0.00 55.97 54.41 3kni s LYS 78 Cb -0.04 -0.70 -0.05 0.00 -2.06 0.00 0.00 37.83 34.97 3kni s LYS 78 CO -0.03 0.17 -0.07 0.00 0.10 0.00 0.00 175.35 175.52 3kni s ALA 79 N -0.81 3.02 -0.34 0.59 0.00 0.13 -1.74 121.76 122.62 3kni s ALA 79 Ca -0.01 -1.90 0.03 0.00 0.00 0.00 0.00 51.96 50.08 3kni s ALA 79 Cb -0.07 -0.36 0.16 0.00 0.00 0.00 0.00 23.12 22.85 3kni s ALA 79 CO 0.01 0.17 0.43 -1.50 0.00 0.00 0.00 175.76 174.86 3kni s ILE 80 N -2.50 -0.58 0.37 0.00 -1.16 0.34 -0.75 121.20 116.93 3kni s ILE 80 Ca 0.32 -0.50 -0.08 0.00 -0.51 0.00 0.00 60.65 59.88 3kni s ILE 80 Cb -0.02 -0.73 -0.06 0.00 0.61 0.00 0.00 42.46 42.26 3kni s ILE 80 CO 0.18 -0.35 0.70 0.68 -2.81 0.00 0.00 174.94 173.33 3kni s VAL 81 N 2.05 4.88 0.10 4.00 -7.23 -1.22 -1.38 120.40 121.59 3kni s VAL 81 Ca 0.13 0.38 0.04 0.00 -1.81 0.00 0.00 61.98 60.72 3kni s VAL 81 Cb -0.12 -3.74 -0.04 0.00 0.56 0.00 0.00 36.38 33.03 3kni s VAL 81 CO -0.18 -0.48 0.09 -1.58 -0.31 0.00 0.00 175.10 172.65 3kni s GLN 82 N -3.82 2.88 0.08 4.82 2.00 0.23 -3.58 119.66 122.27 3kni s GLN 82 Ca 0.48 -0.74 0.06 0.00 -2.00 0.00 0.00 55.36 53.16 3kni s GLN 82 Cb -0.10 -2.70 -0.04 0.00 0.80 0.00 0.00 33.01 30.96 3kni s GLN 82 CO 0.32 0.54 -0.06 0.14 -0.50 0.00 0.00 175.29 175.73 3kni s VAL 83 N -1.48 3.62 -0.07 1.34 -7.23 -1.26 -1.40 120.40 113.91 3kni s VAL 83 Ca 0.30 -1.09 -0.33 0.00 -1.81 0.00 0.00 61.98 59.04 3kni s VAL 83 Cb -0.12 -2.68 -0.11 0.00 0.56 0.00 0.00 36.38 34.03 3kni s VAL 83 CO 0.22 0.17 1.92 0.00 -0.31 0.00 0.00 175.10 177.10 3kni n ALA 84 N 0.82 1.04 -1.09 1.32 0.00 0.23 -4.69 120.51 118.14 3kni n ALA 84 Ca -0.13 0.25 -0.38 0.00 0.00 0.00 0.00 53.44 53.18 3kni n ALA 84 Cb 0.52 -2.55 -0.03 0.00 0.00 0.00 0.00 19.45 17.39 3kni n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3kni n PRO 85 N 6.94 0.00 0.00 0.00 -0.04 -1.26 -2.55 135.00 138.09 3kni n PRO 85 Ca 0.23 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.69 3kni n PRO 85 Cb 0.32 -0.83 0.00 0.00 -0.04 0.00 0.00 33.50 32.95 3kni n PRO 85 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kni n GLY 86 N 1.48 2.33 3.96 0.55 0.00 -1.26 -5.07 105.19 107.18 3kni n GLY 86 Ca 0.14 -0.02 -0.24 0.00 0.00 0.00 0.00 46.02 45.90 3kni n GLY 86 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kni s GLN 87 N 0.00 1.95 -0.07 1.61 -0.21 -1.06 -5.12 119.66 116.77 3kni s GLN 87 Ca 0.00 -0.64 -0.30 0.00 0.02 0.00 0.00 55.36 54.44 3kni s GLN 87 Cb 0.00 -2.25 0.11 0.00 1.00 0.00 0.00 33.01 31.87 3kni s GLN 87 CO 0.00 -1.31 0.95 -1.59 -2.12 0.00 0.00 175.29 171.22 3kni s LYS 88 N -5.18 0.71 -0.35 2.91 -2.85 -1.26 -4.97 119.74 108.74 3kni s LYS 88 Ca 0.63 -0.16 -0.11 0.00 -1.00 0.00 0.00 55.97 55.33 3kni s LYS 88 Cb -0.08 0.33 0.01 0.00 -2.06 0.00 0.00 37.83 36.02 3kni s LYS 88 CO 0.44 -0.29 0.20 0.42 0.10 0.00 0.00 175.35 176.23 3kni s ILE 89 N -2.50 4.77 0.21 3.79 1.01 -1.26 -4.98 121.20 122.24 3kni s ILE 89 Ca 0.04 -0.58 -0.00 0.00 0.00 0.00 0.00 60.65 60.10 3kni s ILE 89 Cb -0.01 -3.55 -0.06 0.00 0.01 0.00 0.00 42.46 38.86 3kni s ILE 89 CO -0.06 -0.10 1.52 -0.33 0.00 0.00 0.00 174.94 175.97 3kni h GLU 90 N 8.44 0.42 -0.64 2.79 4.39 -1.98 -2.93 114.58 125.08 3kni h GLU 90 Ca -0.29 -0.28 0.03 0.00 0.34 0.00 0.00 59.36 59.15 3kni h GLU 90 Cb 1.13 0.04 -0.04 0.00 -0.10 0.00 0.00 28.75 29.78 3kni h GLU 90 CO 0.65 0.89 0.40 0.00 -1.16 0.00 0.00 179.01 179.79 3kni h ALA 91 N 1.05 0.83 -0.08 3.43 0.00 -2.00 -3.16 119.26 119.32 3kni h ALA 91 Ca -0.00 -0.02 -0.22 0.00 0.00 0.00 0.00 54.91 54.66 3kni h ALA 91 Cb 1.12 -0.20 0.01 0.00 0.00 0.00 0.00 17.79 18.71 3kni h ALA 91 CO 0.10 0.15 -0.85 -0.07 0.00 0.00 0.00 179.25 178.58 3kni h LEU 92 N 0.78 0.76 -4.01 0.00 3.38 -2.00 -3.39 115.31 110.82 3kni h LEU 92 Ca 0.25 -0.54 0.00 0.00 0.09 0.00 0.00 57.88 57.68 3kni h LEU 92 Cb 0.01 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.53 3kni h LEU 92 CO -0.10 1.33 0.00 -0.62 0.09 0.00 0.00 178.44 179.14 3kni n GLU 93 N -3.86 0.00 0.03 1.13 -0.58 -1.11 -2.79 120.64 113.46 3kni n GLU 93 Ca -0.07 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.67 3kni n GLU 93 Cb 0.78 -0.97 0.00 0.00 -0.57 0.00 0.00 31.44 30.68 3kni n GLU 93 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3kni n GLY 94 N 1.28 -0.18 0.00 0.62 0.00 -1.26 -5.08 105.19 100.57 3kni n GLY 94 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3kni n GLY 94 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22