#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kaa s TYR 7 N 0.00 3.83 -0.42 1.61 2.02 -0.94 -4.85 117.35 118.60 3kaa s TYR 7 Ca 0.00 1.82 -0.08 0.00 -0.37 0.00 0.00 57.07 58.44 3kaa s TYR 7 Cb 0.00 -3.09 0.09 0.00 -0.40 0.00 0.00 41.96 38.55 3kaa s TYR 7 CO 0.00 0.08 0.25 0.15 -1.57 0.00 0.00 175.55 174.46 3kaa s LYS 8 N -1.03 2.49 0.18 -0.62 -0.14 -1.26 -0.97 119.74 118.40 3kaa s LYS 8 Ca 0.43 -1.54 0.01 0.00 -1.36 0.00 0.00 55.97 53.51 3kaa s LYS 8 Cb -0.27 -3.74 -0.04 0.00 -1.68 0.00 0.00 37.83 32.10 3kaa s LYS 8 CO 0.34 -0.98 0.35 0.08 -0.76 0.00 0.00 175.35 174.38 3kaa s VAL 9 N 1.37 5.25 0.01 3.17 1.01 -1.19 -4.92 120.40 125.09 3kaa s VAL 9 Ca 0.04 -0.49 0.00 0.00 0.00 0.00 0.00 61.98 61.53 3kaa s VAL 9 Cb -0.23 -3.74 -0.04 0.00 0.00 0.00 0.00 36.38 32.37 3kaa s VAL 9 CO 0.01 -0.15 0.09 -1.61 0.00 0.00 0.00 175.10 173.44 3kaa s GLU 10 N -3.30 3.05 0.13 2.72 2.02 -1.26 0.82 118.70 122.88 3kaa s GLU 10 Ca 0.37 -0.51 -0.35 0.00 0.02 0.00 0.00 54.97 54.50 3kaa s GLU 10 Cb -0.11 -2.85 -0.16 0.00 0.10 0.00 0.00 34.13 31.11 3kaa s GLU 10 CO 0.29 0.63 1.23 0.28 0.02 0.00 0.00 175.26 177.71 3kaa n VAL 11 N 1.04 0.47 0.00 2.63 0.31 -1.25 -0.55 118.33 120.97 3kaa n VAL 11 Ca -0.12 -0.12 0.00 0.00 -0.01 0.00 0.00 64.34 64.09 3kaa n VAL 11 Cb 0.52 -0.79 0.00 0.00 -0.91 0.00 0.00 33.84 32.67 3kaa n VAL 11 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3kaa n GLY 12 N 2.22 3.22 3.96 2.92 0.00 0.70 -4.91 105.19 113.30 3kaa n GLY 12 Ca 0.17 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.92 3kaa n GLY 12 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kaa s LYS 13 N -0.51 1.05 -0.19 1.61 -0.14 0.28 -4.01 119.74 117.82 3kaa s LYS 13 Ca 0.00 -0.73 -0.10 0.00 -1.36 0.00 0.00 55.97 53.79 3kaa s LYS 13 Cb 0.00 -2.05 -0.05 0.00 -1.68 0.00 0.00 37.83 34.05 3kaa s LYS 13 CO 0.00 -2.03 0.13 -0.80 -0.76 0.00 0.00 175.35 171.89 3kaa s ASN 14 N -4.84 6.21 0.26 2.83 -0.87 -1.26 -0.33 114.94 116.95 3kaa s ASN 14 Ca 0.71 0.25 -0.18 0.00 -1.57 0.00 0.00 52.86 52.07 3kaa s ASN 14 Cb -0.04 -2.09 -0.09 0.00 -0.02 0.00 0.00 41.25 39.02 3kaa s ASN 14 CO 0.49 0.20 0.73 0.00 -2.57 0.00 0.00 177.10 175.95 3kaa s ALA 15 N 0.24 3.38 -0.06 0.60 0.00 0.91 -4.88 121.76 121.94 3kaa s ALA 15 Ca 0.09 0.11 -0.01 0.00 0.00 0.00 0.00 51.96 52.14 3kaa s ALA 15 Cb -0.11 -2.80 0.03 0.00 0.00 0.00 0.00 23.12 20.24 3kaa s ALA 15 CO -0.01 0.33 0.01 -0.47 0.00 0.00 0.00 175.76 175.62 3kaa s TYR 16 N -1.71 0.51 -0.27 0.00 5.04 -1.26 -0.84 117.35 118.82 3kaa s TYR 16 Ca 0.47 -0.06 0.01 0.00 -2.44 0.00 0.00 57.07 55.06 3kaa s TYR 16 Cb -0.14 -0.71 0.08 0.00 0.35 0.00 0.00 41.96 41.54 3kaa s TYR 16 CO 0.19 -0.28 -0.00 -0.51 -1.34 0.00 0.00 175.55 173.61 3kaa s LEU 17 N 1.95 3.02 0.43 6.97 1.02 -0.40 -5.02 118.68 126.65 3kaa s LEU 17 Ca 0.04 -1.49 -0.25 0.00 0.02 0.00 0.00 54.13 52.45 3kaa s LEU 17 Cb -0.12 -1.23 -0.08 0.00 0.02 0.00 0.00 46.19 44.77 3kaa s LEU 17 CO -0.04 -0.30 1.32 -2.84 0.02 0.00 0.00 176.35 174.50 3kaa s PRO 18 N 1.32 3.85 -0.30 1.29 0.02 -1.26 -1.44 135.00 138.48 3kaa s PRO 18 Ca 0.01 2.18 -0.15 0.00 0.02 0.00 0.00 61.00 63.06 3kaa s PRO 18 Cb -0.19 -2.68 0.17 0.00 0.02 0.00 0.00 34.50 31.82 3kaa s PRO 18 CO -0.10 -0.59 1.04 0.00 -0.33 0.00 0.00 177.00 177.02 3kaa s SER 20 N 2.58 0.11 0.02 0.00 1.04 -1.26 -1.52 113.70 114.66 3kaa s SER 20 Ca -0.01 -0.88 -0.01 0.00 0.48 0.00 0.00 55.95 55.53 3kaa s SER 20 Cb -0.07 0.39 -0.02 0.00 0.10 0.00 0.00 66.02 66.42 3kaa s SER 20 CO -0.15 -0.83 -0.01 -0.72 0.98 0.00 0.00 173.24 172.51 3kaa s TYR 21 N -3.96 0.23 -0.28 5.02 -0.85 -0.13 -5.00 117.35 112.37 3kaa s TYR 21 Ca 0.16 -0.46 -0.29 0.00 -0.52 0.00 0.00 57.07 55.96 3kaa s TYR 21 Cb 0.04 -0.17 -0.02 0.00 0.38 0.00 0.00 41.96 42.20 3kaa s TYR 21 CO -0.02 -0.19 1.65 0.99 -1.52 0.00 0.00 175.55 176.46 3kaa s THR 22 N -1.37 3.65 -0.09 -3.49 2.01 -1.26 -4.37 115.64 110.71 3kaa s THR 22 Ca -0.15 0.70 -0.27 0.00 0.31 0.00 0.00 61.69 62.28 3kaa s THR 22 Cb -0.09 -3.75 -0.02 0.00 0.01 0.00 0.00 72.50 68.65 3kaa s THR 22 CO -0.01 -0.39 0.89 -0.22 -0.69 0.00 0.00 174.62 174.19 3kaa s LEU 23 N 5.80 4.27 1.16 4.42 2.96 -1.26 -5.05 118.68 130.97 3kaa s LEU 23 Ca 0.73 1.38 -0.13 0.00 -0.22 0.00 0.00 54.13 55.89 3kaa s LEU 23 Cb -0.23 -3.37 0.28 0.00 0.50 0.00 0.00 46.19 43.38 3kaa s LEU 23 CO 0.31 -0.32 1.03 -2.84 -1.32 0.00 0.00 176.35 173.21 3kaa s PRO 24 N 1.58 -0.89 0.00 0.98 0.02 -1.26 -4.98 135.00 130.44 3kaa s PRO 24 Ca 0.44 0.68 0.00 0.00 0.02 0.00 0.00 61.00 62.14 3kaa s PRO 24 Cb -0.18 -1.57 0.00 0.00 0.02 0.00 0.00 34.50 32.77 3kaa s PRO 24 CO 0.19 -3.66 0.63 2.41 -0.33 0.00 0.00 177.00 176.23 3kaa n THR 25 N -4.85 0.00 -2.19 0.99 -1.04 -1.26 -3.52 114.28 102.41 3kaa n THR 25 Ca 0.04 1.13 -0.31 0.00 -2.04 0.00 0.00 64.05 62.87 3kaa n THR 25 Cb 0.55 -1.79 -0.05 0.00 -1.82 0.00 0.00 70.33 67.23 3kaa n THR 25 CO 0.00 0.00 0.00 -0.94 -0.64 0.00 0.00 175.07 173.49 3kaa s SER 26 N -2.69 5.50 -0.14 8.00 1.04 -1.26 -4.80 113.70 119.36 3kaa s SER 26 Ca 0.00 -1.03 -0.01 0.00 0.48 0.00 0.00 55.95 55.39 3kaa s SER 26 Cb 0.00 -2.57 -0.05 0.00 0.10 0.00 0.00 66.02 63.51 3kaa s SER 26 CO 0.00 -2.44 0.43 0.61 0.98 0.00 0.00 173.24 172.82 3kaa n GLY 27 N 6.69 -0.07 3.44 7.32 0.00 -1.23 -4.84 105.19 116.50 3kaa n GLY 27 Ca 0.39 -0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.98 3kaa n GLY 27 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 3kaa s THR 28 N 0.00 5.20 0.05 2.61 -1.32 -1.26 -5.05 115.64 115.87 3kaa s THR 28 Ca 0.18 -0.74 -0.30 0.00 -1.21 0.00 0.00 61.69 59.62 3kaa s THR 28 Cb -0.11 -4.04 -0.05 0.00 -1.51 0.00 0.00 72.50 66.79 3kaa s THR 28 CO 0.08 -0.45 1.04 -0.76 -2.21 0.00 0.00 174.62 172.32 3kaa s LEU 29 N 1.80 4.40 -0.11 9.08 1.02 -1.26 -4.71 118.68 128.90 3kaa s LEU 29 Ca 0.06 1.81 -0.11 0.00 0.02 0.00 0.00 54.13 55.91 3kaa s LEU 29 Cb -0.21 -3.58 -0.05 0.00 0.02 0.00 0.00 46.19 42.38 3kaa s LEU 29 CO 0.10 -0.27 0.25 0.68 0.02 0.00 0.00 176.35 177.12 3kaa s VAL 30 N 0.73 5.32 0.32 -1.59 -7.23 -1.26 -4.70 120.40 111.99 3kaa s VAL 30 Ca 0.52 0.45 -0.29 0.00 -1.81 0.00 0.00 61.98 60.86 3kaa s VAL 30 Cb -0.24 -3.55 -0.11 0.00 0.56 0.00 0.00 36.38 33.04 3kaa s VAL 30 CO 0.29 0.53 1.55 -2.84 -0.31 0.00 0.00 175.10 174.32 3kaa s PRO 31 N -0.48 4.13 0.35 4.82 0.02 -1.22 -4.77 135.00 137.85 3kaa s PRO 31 Ca 0.17 2.55 0.03 0.00 0.02 0.00 0.00 61.00 63.77 3kaa s PRO 31 Cb -0.13 -3.01 -0.01 0.00 0.02 0.00 0.00 34.50 31.36 3kaa s PRO 31 CO 0.06 -0.58 0.11 0.00 -0.33 0.00 0.00 177.00 176.26 3kaa n MET 32 N 1.64 0.66 -3.64 5.54 0.00 -1.25 0.47 117.12 120.54 3kaa n MET 32 Ca 0.06 -2.91 -0.04 0.00 0.00 0.00 0.00 57.70 54.81 3kaa n MET 32 Cb 0.38 1.53 -0.06 0.00 0.00 0.00 0.00 33.22 35.07 3kaa n MET 32 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 3kaa s TRP 34 N 2.13 3.30 -0.07 0.00 0.52 0.12 -0.80 118.94 124.13 3kaa s TRP 34 Ca -0.08 0.50 -0.03 0.00 0.02 0.00 0.00 56.10 56.51 3kaa s TRP 34 Cb -0.08 -2.55 0.04 0.00 -1.15 0.00 0.00 33.47 29.73 3kaa s TRP 34 CO -0.19 -0.14 0.07 0.20 0.02 0.00 0.00 176.95 176.91 3kaa s GLY 35 N 1.37 0.23 0.25 0.98 0.00 -0.43 -0.35 107.32 109.38 3kaa s GLY 35 Ca 0.17 0.10 -0.30 0.00 0.00 0.00 0.00 44.72 44.69 3kaa s GLY 35 CO 0.09 1.49 1.55 1.25 0.00 0.00 0.00 173.10 177.48 3kaa s LYS 36 N 2.17 4.18 0.00 2.90 2.20 -0.03 -2.24 119.74 128.93 3kaa s LYS 36 Ca 0.04 2.46 0.00 0.00 -0.36 0.00 0.00 55.97 58.12 3kaa s LYS 36 Cb -0.13 -3.07 0.00 0.00 -1.51 0.00 0.00 37.83 33.12 3kaa s LYS 36 CO -0.05 -0.57 0.00 0.41 -0.36 0.00 0.00 175.35 174.78 3kaa n GLY 37 N 2.54 2.00 3.33 5.54 0.00 0.16 -3.48 105.19 115.28 3kaa n GLY 37 Ca 0.09 -1.75 -0.48 0.00 0.00 0.00 0.00 46.02 43.89 3kaa n GLY 37 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3kaa n PHE 38 N 1.86 -0.40 -2.02 1.61 0.99 -1.26 -4.48 117.46 113.75 3kaa n PHE 38 Ca 0.00 0.95 -0.42 0.00 -0.00 0.00 0.00 57.45 57.98 3kaa n PHE 38 Cb 0.00 -1.92 -0.03 0.00 -1.00 0.00 0.00 39.48 36.53 3kaa n PHE 38 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3kaa n PRO 40 N 5.40 0.00 0.00 0.00 -0.05 -1.26 -5.04 135.00 134.05 3kaa n PRO 40 Ca 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 63.50 63.60 3kaa n PRO 40 Cb 0.41 0.00 0.00 0.00 -0.05 0.00 0.00 33.50 33.86 3kaa n PRO 40 CO 0.00 0.00 0.00 -2.67 -0.05 0.00 0.00 175.50 172.78 3kaa n TRP 41 N 0.00 0.00 -3.66 0.54 4.27 -1.26 -5.09 117.44 112.25 3kaa n TRP 41 Ca 0.00 0.00 -0.06 0.00 -3.89 0.00 0.00 57.50 53.55 3kaa n TRP 41 Cb 0.00 0.00 -0.07 0.00 -1.36 0.00 0.00 31.31 29.88 3kaa n TRP 41 CO 0.00 0.00 0.00 0.45 -2.29 0.00 0.00 177.69 175.85 3kaa s SER 42 N 0.00 -0.80 0.06 -0.67 0.15 -1.26 -5.05 113.70 106.13 3kaa s SER 42 Ca 0.00 1.32 0.00 0.00 0.70 0.00 0.00 55.95 57.97 3kaa s SER 42 Cb 0.00 1.53 0.00 0.00 -1.71 0.00 0.00 66.02 65.84 3kaa s SER 42 CO 0.00 -0.22 0.00 0.00 1.20 0.00 0.00 173.24 174.22 3kaa n GLN 43 N 4.83 -0.48 -3.70 5.44 1.13 -1.26 -4.90 117.38 118.44 3kaa n GLN 43 Ca -0.16 0.32 -0.35 0.00 -1.94 0.00 0.00 57.00 54.87 3kaa n GLN 43 Cb 0.54 -0.58 -0.08 0.00 0.11 0.00 0.00 30.24 30.23 3kaa n GLN 43 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 3kaa h THR 45 N 4.65 0.87 -2.75 0.00 1.03 -1.85 -3.36 112.91 111.50 3kaa h THR 45 Ca -0.42 -0.04 -0.60 0.00 -0.01 0.00 0.00 66.41 65.34 3kaa h THR 45 Cb 1.16 0.74 -0.39 0.00 -1.07 0.00 0.00 68.15 68.58 3kaa h THR 45 CO 0.75 0.02 -0.80 0.20 -0.01 0.00 0.00 175.52 175.68 3kaa s ASN 46 N -5.27 3.10 0.11 0.00 0.01 -1.23 -5.01 114.94 106.65 3kaa s ASN 46 Ca -0.13 -2.70 -0.31 0.00 -0.71 0.00 0.00 52.86 49.01 3kaa s ASN 46 Cb 0.10 -0.78 -0.08 0.00 0.41 0.00 0.00 41.25 40.90 3kaa s ASN 46 CO 0.69 -0.24 1.50 -1.61 -1.51 0.00 0.00 177.10 175.93 3kaa s GLU 47 N 0.34 4.26 -0.20 -0.60 2.02 -1.26 -0.85 118.70 122.41 3kaa s GLU 47 Ca 0.22 2.21 0.02 0.00 0.02 0.00 0.00 54.97 57.44 3kaa s GLU 47 Cb -0.16 -3.31 -0.13 0.00 0.10 0.00 0.00 34.13 30.62 3kaa s GLU 47 CO -0.05 -0.57 -0.18 1.28 0.02 0.00 0.00 175.26 175.76 3kaa n LEU 48 N 4.41 2.97 -3.51 1.80 4.77 0.52 -4.92 117.00 123.05 3kaa n LEU 48 Ca 0.13 -0.11 -0.12 0.00 -0.03 0.00 0.00 56.01 55.88 3kaa n LEU 48 Cb 0.41 -0.70 -0.03 0.00 -2.33 0.00 0.00 43.42 40.76 3kaa n LEU 48 CO 0.60 0.84 0.32 -0.22 -1.33 0.00 0.00 177.39 177.61 3kaa s LEU 49 N -6.17 -0.26 -0.16 2.23 0.20 -1.18 -4.02 118.68 109.32 3kaa s LEU 49 Ca -0.27 0.01 -0.28 0.00 0.69 0.00 0.00 54.13 54.28 3kaa s LEU 49 Cb 0.07 2.33 0.07 0.00 -0.43 0.00 0.00 46.19 48.23 3kaa s LEU 49 CO 0.47 -0.87 0.69 -0.60 -0.29 0.00 0.00 176.35 175.75 3kaa s ARG 50 N -3.33 0.94 0.16 1.98 3.52 -0.81 -0.71 118.95 120.70 3kaa s ARG 50 Ca -0.01 0.61 0.05 0.00 -0.13 0.00 0.00 55.73 56.26 3kaa s ARG 50 Cb -0.00 0.45 -0.04 0.00 -1.56 0.00 0.00 34.95 33.80 3kaa s ARG 50 CO -0.09 -0.21 0.12 0.95 -0.81 0.00 0.00 175.30 175.25 3kaa s THR 51 N -0.43 4.37 0.00 4.11 -4.23 -0.92 -1.79 115.64 116.76 3kaa s THR 51 Ca -0.06 -1.13 0.00 0.00 -1.18 0.00 0.00 61.69 59.33 3kaa s THR 51 Cb -0.02 -3.23 0.00 0.00 1.34 0.00 0.00 72.50 70.59 3kaa s THR 51 CO 0.06 -0.11 0.00 -0.67 -0.54 0.00 0.00 174.62 173.36 3kaa n ASP 52 N -0.30 0.00 -4.90 3.99 -0.08 -0.61 -3.95 116.55 110.69 3kaa n ASP 52 Ca -0.08 0.00 -0.29 0.00 -1.51 0.00 0.00 54.79 52.91 3kaa n ASP 52 Cb 0.55 0.00 0.05 0.00 2.34 0.00 0.00 41.12 44.05 3kaa n ASP 52 CO 0.00 0.00 0.00 -0.70 0.12 0.00 0.00 177.20 176.62 3kaa s GLU 53 N 3.48 2.75 -0.01 -0.67 2.56 -1.26 -3.39 118.70 122.17 3kaa s GLU 53 Ca 0.00 0.25 -0.00 0.00 0.00 0.00 0.00 54.97 55.22 3kaa s GLU 53 Cb 0.00 -2.10 0.00 0.00 2.00 0.00 0.00 34.13 34.03 3kaa s GLU 53 CO 0.00 -1.00 0.00 -2.13 -0.56 0.00 0.00 175.26 171.57 3kaa n ARG 54 N -2.90 -0.49 -0.90 4.30 3.00 -1.26 -4.78 116.66 113.62 3kaa n ARG 54 Ca 0.06 0.89 0.12 0.00 -0.00 0.00 0.00 57.85 58.92 3kaa n ARG 54 Cb 0.58 -1.12 -0.04 0.00 0.00 0.00 0.00 32.46 31.88 3kaa n ARG 54 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.63 177.72 3kaa n ASN 55 N 1.40 -5.40 -4.79 6.15 4.13 -1.26 -4.97 115.26 110.52 3kaa n ASN 55 Ca -0.00 0.49 -0.33 0.00 1.68 0.00 0.00 54.58 56.43 3kaa n ASN 55 Cb 0.43 -2.82 0.03 0.00 -1.54 0.00 0.00 39.78 35.88 3kaa n ASN 55 CO 0.00 0.00 0.00 -0.69 0.28 0.00 0.00 177.26 176.85 3kaa s VAL 56 N -2.24 3.62 0.00 2.41 1.01 -1.26 -1.58 120.40 122.36 3kaa s VAL 56 Ca 0.00 0.72 0.00 0.00 0.00 0.00 0.00 61.98 62.70 3kaa s VAL 56 Cb 0.00 -3.26 0.00 0.00 0.00 0.00 0.00 36.38 33.12 3kaa s VAL 56 CO 0.00 -0.50 0.00 0.35 0.00 0.00 0.00 175.10 174.95 3kaa n THR 57 N -2.37 0.00 -4.34 3.92 -2.24 -0.74 -4.71 114.28 103.81 3kaa n THR 57 Ca 0.09 0.00 -0.27 0.00 -2.27 0.00 0.00 64.05 61.60 3kaa n THR 57 Cb 0.53 -0.63 -0.17 0.00 -2.10 0.00 0.00 70.33 67.96 3kaa n THR 57 CO 0.00 0.00 0.00 -0.47 -0.57 0.00 0.00 175.07 174.03 3kaa s TYR 58 N -1.67 1.67 -0.48 4.78 5.04 -1.25 -5.04 117.35 120.39 3kaa s TYR 58 Ca 0.00 -0.75 0.06 0.00 -2.44 0.00 0.00 57.07 53.94 3kaa s TYR 58 Cb 0.00 -1.26 0.21 0.00 0.35 0.00 0.00 41.96 41.27 3kaa s TYR 58 CO 0.00 -0.42 0.73 0.00 -1.34 0.00 0.00 175.55 174.52 3kaa n GLN 59 N 4.28 0.61 0.00 4.97 10.64 -1.26 -1.93 117.38 134.69 3kaa n GLN 59 Ca -0.19 -2.14 0.00 0.00 -1.83 0.00 0.00 57.00 52.84 3kaa n GLN 59 Cb 0.51 -1.47 0.00 0.00 -0.86 0.00 0.00 30.24 28.42 3kaa n GLN 59 CO 0.00 0.00 0.00 0.36 -1.83 0.00 0.00 177.06 175.59 3kaa n LYS 60 N 2.28 0.20 -1.34 2.61 2.85 -1.26 -4.80 118.16 118.70 3kaa n LYS 60 Ca 0.16 0.00 -0.50 0.00 -1.05 0.00 0.00 58.31 56.92 3kaa n LYS 60 Cb 0.58 -1.01 -0.06 0.00 -0.65 0.00 0.00 35.03 33.89 3kaa n LYS 60 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 177.40 177.78 3kaa n SER 61 N -0.37 -0.41 0.00 -5.58 7.64 -1.26 -4.62 113.62 109.02 3kaa n SER 61 Ca 0.00 1.05 0.00 0.00 1.01 0.00 0.00 58.87 60.93 3kaa n SER 61 Cb 0.01 -0.85 0.00 0.00 -1.01 0.00 0.00 64.21 62.36 3kaa n SER 61 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 3kaa n SER 62 N 1.53 0.00 -0.01 6.43 3.41 -1.26 -4.88 113.62 118.84 3kaa n SER 62 Ca 0.18 0.00 -0.17 0.00 -0.26 0.00 0.00 58.87 58.62 3kaa n SER 62 Cb 0.13 0.00 -0.11 0.00 -0.26 0.00 0.00 64.21 63.97 3kaa n SER 62 CO 0.00 0.00 0.00 0.03 -0.16 0.00 0.00 175.04 174.91 3kaa h ARG 63 N 0.00 0.37 -6.53 4.33 3.08 -1.91 -3.45 114.38 110.27 3kaa h ARG 63 Ca 0.00 -0.37 -0.52 0.00 0.07 0.00 0.00 59.98 59.16 3kaa h ARG 63 Cb 0.00 0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.13 3kaa h ARG 63 CO 0.00 1.04 0.37 0.71 -1.07 0.00 0.00 179.97 181.01 3kaa s TYR 64 N -3.31 3.76 0.13 3.04 2.02 -1.26 -2.19 117.35 119.54 3kaa s TYR 64 Ca -0.14 1.77 -0.12 0.00 -0.37 0.00 0.00 57.07 58.20 3kaa s TYR 64 Cb 0.03 -3.08 0.01 0.00 -0.40 0.00 0.00 41.96 38.53 3kaa s TYR 64 CO 0.80 0.12 0.32 -0.65 -1.57 0.00 0.00 175.55 174.57 3kaa s GLN 65 N 0.27 1.04 -0.69 -0.62 -0.21 -0.18 -4.65 119.66 114.61 3kaa s GLN 65 Ca 0.48 -0.90 -0.12 0.00 0.02 0.00 0.00 55.36 54.85 3kaa s GLN 65 Cb -0.23 0.41 0.18 0.00 1.00 0.00 0.00 33.01 34.38 3kaa s GLN 65 CO 0.29 -0.38 0.61 -0.51 -2.12 0.00 0.00 175.29 173.18 3kaa s LEU 66 N -2.86 6.25 0.50 2.90 1.02 -1.26 -0.18 118.68 125.05 3kaa s LEU 66 Ca 0.07 -2.46 0.32 0.00 0.02 0.00 0.00 54.13 52.08 3kaa s LEU 66 Cb 0.03 -2.12 1.34 0.00 0.02 0.00 0.00 46.19 45.46 3kaa s LEU 66 CO -0.09 -0.60 1.95 0.50 0.02 0.00 0.00 176.35 178.13 3kaa h LYS 67 N 7.93 0.00 -7.01 1.70 3.64 -1.89 -3.43 116.57 117.52 3kaa h LYS 67 Ca -0.03 0.00 -0.46 0.00 -1.27 0.00 0.00 60.65 58.89 3kaa h LYS 67 Cb 1.04 0.00 0.05 0.00 -0.41 0.00 0.00 32.23 32.91 3kaa h LYS 67 CO 0.81 0.00 0.09 0.20 -2.27 0.00 0.00 179.45 178.29 3kaa s GLY 68 N -4.05 1.63 -0.13 5.01 0.00 -1.26 -5.05 107.32 103.47 3kaa s GLY 68 Ca 0.01 -0.89 -0.29 0.00 0.00 0.00 0.00 44.72 43.55 3kaa s GLY 68 CO 0.51 -0.61 1.03 -0.35 0.00 0.00 0.00 173.10 173.67 3kaa s ASP 69 N -4.33 7.20 0.21 1.64 -1.08 -1.26 -4.85 116.67 114.20 3kaa s ASP 69 Ca 0.54 1.52 0.01 0.00 -0.52 0.00 0.00 52.55 54.10 3kaa s ASP 69 Cb -0.10 -2.55 0.16 0.00 -1.46 0.00 0.00 42.92 38.96 3kaa s ASP 69 CO 0.43 -0.50 1.51 0.17 0.52 0.00 0.00 175.17 177.29 3kaa h LEU 70 N 8.33 0.41 -0.12 -1.34 -0.00 -1.87 -2.94 115.31 117.77 3kaa h LEU 70 Ca -0.29 -0.24 0.00 0.00 -0.00 0.00 0.00 57.88 57.35 3kaa h LEU 70 Cb 1.13 -0.12 0.00 0.00 -0.00 0.00 0.00 40.66 41.67 3kaa h LEU 70 CO 0.88 0.94 0.00 -0.46 -0.00 0.00 0.00 178.44 179.80 3kaa n ASN 71 N -3.88 0.07 0.00 0.17 2.04 -1.26 -1.46 115.26 110.94 3kaa n ASN 71 Ca -0.03 -1.13 0.00 0.00 -0.44 0.00 0.00 54.58 52.98 3kaa n ASN 71 Cb 0.65 -0.03 0.00 0.00 -2.53 0.00 0.00 39.78 37.86 3kaa n ASN 71 CO 0.00 0.00 0.00 0.29 -0.44 0.00 0.00 177.26 177.11 3kaa n LYS 72 N -0.42 1.22 -0.09 -3.83 5.02 -1.22 -4.94 118.16 113.91 3kaa n LYS 72 Ca 0.00 -0.90 0.00 0.00 -2.02 0.00 0.00 58.31 55.39 3kaa n LYS 72 Cb 0.02 -0.78 0.00 0.00 -0.02 0.00 0.00 35.03 34.25 3kaa n LYS 72 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kaa n GLY 73 N -0.22 0.54 3.47 0.72 0.00 -0.54 -4.50 105.19 104.66 3kaa n GLY 73 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 3kaa n GLY 73 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3kaa s ASP 74 N -2.99 6.24 -0.30 1.61 -1.08 -1.11 -0.96 116.67 118.07 3kaa s ASP 74 Ca 0.00 -0.81 0.08 0.00 -0.52 0.00 0.00 52.55 51.30 3kaa s ASP 74 Cb 0.00 -2.39 0.47 0.00 -1.46 0.00 0.00 42.92 39.55 3kaa s ASP 74 CO 0.00 -1.23 1.39 1.33 0.52 0.00 0.00 175.17 177.17 3kaa n VAL 75 N 5.91 2.55 -1.86 1.11 0.24 -0.58 -3.10 118.33 122.60 3kaa n VAL 75 Ca -0.03 -3.23 -0.42 0.00 -2.04 0.00 0.00 64.34 58.62 3kaa n VAL 75 Cb 0.46 -0.55 -0.03 0.00 -1.47 0.00 0.00 33.84 32.26 3kaa n VAL 75 CO 0.00 0.00 0.00 -0.44 -2.14 0.00 0.00 176.83 174.25 3kaa s SER 76 N -2.90 6.49 0.30 -1.34 0.01 -0.96 -4.67 113.70 110.63 3kaa s SER 76 Ca 0.46 2.76 -0.16 0.00 1.31 0.00 0.00 55.95 60.32 3kaa s SER 76 Cb 0.41 -2.61 -0.09 0.00 0.21 0.00 0.00 66.02 63.94 3kaa s SER 76 CO -0.01 -0.86 0.74 -0.22 0.41 0.00 0.00 173.24 173.29 3kaa s LEU 77 N 0.55 4.14 -0.01 2.44 2.96 -0.52 -3.24 118.68 124.99 3kaa s LEU 77 Ca 0.68 1.33 0.01 0.00 -0.22 0.00 0.00 54.13 55.93 3kaa s LEU 77 Cb -0.46 -3.95 0.01 0.00 0.50 0.00 0.00 46.19 42.29 3kaa s LEU 77 CO 0.37 -0.14 -0.02 -0.51 -1.32 0.00 0.00 176.35 174.72 3kaa s ILE 78 N -1.86 0.25 -0.13 6.68 1.10 0.75 -1.27 121.20 126.72 3kaa s ILE 78 Ca 0.51 -0.08 0.00 0.00 -0.51 0.00 0.00 60.65 60.58 3kaa s ILE 78 Cb -0.12 -0.25 0.02 0.00 0.15 0.00 0.00 42.46 42.26 3kaa s ILE 78 CO 0.18 0.10 -0.12 -0.63 -2.11 0.00 0.00 174.94 172.37 3kaa s ILE 79 N 0.27 1.34 0.07 2.00 1.01 -0.02 -1.01 121.20 124.86 3kaa s ILE 79 Ca -0.03 -0.49 -0.19 0.00 0.00 0.00 0.00 60.65 59.94 3kaa s ILE 79 Cb -0.05 -1.28 -0.07 0.00 0.01 0.00 0.00 42.46 41.07 3kaa s ILE 79 CO -0.01 0.42 0.57 -0.54 0.00 0.00 0.00 174.94 175.38 3kaa s LYS 80 N 1.49 4.20 -0.03 2.79 1.02 -0.93 -0.06 119.74 128.22 3kaa s LYS 80 Ca 0.03 0.74 -0.01 0.00 0.02 0.00 0.00 55.97 56.75 3kaa s LYS 80 Cb -0.13 -3.23 0.00 0.00 -0.52 0.00 0.00 37.83 33.95 3kaa s LYS 80 CO -0.08 0.64 0.01 -1.71 -0.92 0.00 0.00 175.35 173.29 3kaa n ASN 81 N 1.70 -6.79 -4.72 2.83 2.85 -1.14 -4.90 115.26 105.10 3kaa n ASN 81 Ca -0.10 0.77 -0.37 0.00 -0.11 0.00 0.00 54.58 54.77 3kaa n ASN 81 Cb 0.51 -1.97 -0.07 0.00 1.24 0.00 0.00 39.78 39.49 3kaa n ASN 81 CO 0.00 0.00 0.00 0.68 -2.11 0.00 0.00 177.26 175.83 3kaa s VAL 82 N -0.55 5.25 0.14 3.44 -7.23 0.55 -4.79 120.40 117.21 3kaa s VAL 82 Ca -0.02 0.70 0.01 0.00 -1.81 0.00 0.00 61.98 60.87 3kaa s VAL 82 Cb 0.00 -3.71 0.03 0.00 0.56 0.00 0.00 36.38 33.26 3kaa s VAL 82 CO 0.09 0.35 0.19 0.41 -0.31 0.00 0.00 175.10 175.83 3kaa n THR 83 N 3.70 0.00 0.32 5.32 -1.04 -1.26 -0.22 114.28 121.10 3kaa n THR 83 Ca -0.10 -0.38 0.15 0.00 -2.04 0.00 0.00 64.05 61.68 3kaa n THR 83 Cb 0.52 -1.09 0.49 0.00 -1.82 0.00 0.00 70.33 68.42 3kaa n THR 83 CO 0.00 0.00 0.00 -0.07 -0.64 0.00 0.00 175.07 174.36 3kaa h LEU 84 N 0.00 0.00 -1.58 -4.42 3.38 -1.98 -3.08 115.31 107.64 3kaa h LEU 84 Ca -0.06 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.92 3kaa h LEU 84 Cb 0.26 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.99 3kaa h LEU 84 CO 0.08 0.00 0.30 -2.24 0.09 0.00 0.00 178.44 176.67 3kaa h ASP 85 N 0.00 0.49 0.00 -0.43 3.04 -2.02 -2.59 116.42 114.92 3kaa h ASP 85 Ca 0.00 -0.01 0.00 0.00 -3.24 0.00 0.00 57.03 53.78 3kaa h ASP 85 Cb 0.64 -0.12 0.00 0.00 -1.04 0.00 0.00 39.33 38.81 3kaa h ASP 85 CO 0.00 0.35 0.00 0.47 -2.04 0.00 0.00 179.24 178.02 3kaa n ASP 86 N -4.47 0.00 -4.81 4.15 8.00 -1.16 -4.81 116.55 113.44 3kaa n ASP 86 Ca 0.04 -1.00 -0.34 0.00 0.71 0.00 0.00 54.79 54.20 3kaa n ASP 86 Cb 0.09 0.00 -0.07 0.00 -0.02 0.00 0.00 41.12 41.12 3kaa n ASP 86 CO 0.00 0.00 0.00 -1.38 -0.39 0.00 0.00 177.20 175.43 3kaa s HIS 87 N -2.00 3.41 -4.80 1.24 -3.43 -0.98 -4.88 115.29 103.84 3kaa s HIS 87 Ca 0.43 1.63 0.00 0.00 -0.80 0.00 0.00 55.06 56.32 3kaa s HIS 87 Cb 0.20 -2.85 0.00 0.00 -1.43 0.00 0.00 32.58 28.49 3kaa s HIS 87 CO 0.33 -0.02 0.00 0.41 -2.00 0.00 0.00 174.74 173.46 3kaa n GLY 88 N -0.33 0.92 3.87 -1.38 0.00 0.45 -4.98 105.19 103.73 3kaa n GLY 88 Ca 0.06 -1.85 -0.33 0.00 0.00 0.00 0.00 46.02 43.89 3kaa n GLY 88 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kaa s THR 89 N -3.04 4.98 0.25 2.61 2.01 -1.26 0.12 115.64 121.31 3kaa s THR 89 Ca 0.00 0.51 0.03 0.00 0.31 0.00 0.00 61.69 62.54 3kaa s THR 89 Cb 0.00 -3.66 -0.05 0.00 0.01 0.00 0.00 72.50 68.80 3kaa s THR 89 CO 0.00 0.11 0.03 -0.31 -0.69 0.00 0.00 174.62 173.76 3kaa s TYR 90 N -1.61 1.62 -0.23 4.92 2.02 0.28 0.39 117.35 124.74 3kaa s TYR 90 Ca 0.41 -0.98 -0.03 0.00 -0.37 0.00 0.00 57.07 56.09 3kaa s TYR 90 Cb -0.13 -0.97 0.12 0.00 -0.40 0.00 0.00 41.96 40.58 3kaa s TYR 90 CO 0.20 -0.10 0.34 0.00 -1.57 0.00 0.00 175.55 174.43 3kaa s ARG 93 N 2.44 2.78 -0.52 0.00 3.52 0.02 -2.55 118.95 124.63 3kaa s ARG 93 Ca 0.17 -1.09 -0.25 0.00 -0.13 0.00 0.00 55.73 54.43 3kaa s ARG 93 Cb -0.16 -3.54 0.03 0.00 -1.56 0.00 0.00 34.95 29.73 3kaa s ARG 93 CO 0.16 -0.64 0.98 0.42 -0.81 0.00 0.00 175.30 175.41 3kaa s ILE 94 N 1.47 4.36 -0.80 4.11 -1.09 -1.11 -1.30 121.20 126.83 3kaa s ILE 94 Ca 0.00 0.57 -0.21 0.00 -2.23 0.00 0.00 60.65 58.78 3kaa s ILE 94 Cb -0.19 -4.53 0.09 0.00 -1.58 0.00 0.00 42.46 36.25 3kaa s ILE 94 CO 0.04 -1.04 1.09 -1.10 -1.23 0.00 0.00 174.94 172.70 3kaa s GLN 95 N 4.04 3.35 0.37 2.79 -0.21 0.18 -1.77 119.66 128.40 3kaa s GLN 95 Ca 0.35 -1.19 -0.25 0.00 0.02 0.00 0.00 55.36 54.28 3kaa s GLN 95 Cb -0.11 -4.61 -0.09 0.00 1.00 0.00 0.00 33.01 29.20 3kaa s GLN 95 CO 0.23 -1.86 1.05 -0.06 -2.12 0.00 0.00 175.29 172.54 3kaa s PHE 96 N 3.70 3.38 -0.31 0.91 0.08 -1.26 -3.87 117.98 120.61 3kaa s PHE 96 Ca 0.29 1.67 -0.37 0.00 0.12 0.00 0.00 56.93 58.65 3kaa s PHE 96 Cb -0.10 -3.14 -0.13 0.00 -0.57 0.00 0.00 43.02 39.08 3kaa s PHE 96 CO 0.01 -0.53 2.05 -2.30 -0.10 0.00 0.00 175.22 174.35 3kaa n PRO 97 N 0.27 1.16 0.00 0.24 -0.02 -1.26 -4.60 135.00 130.79 3kaa n PRO 97 Ca 0.03 0.36 0.00 0.00 -2.02 0.00 0.00 63.50 61.88 3kaa n PRO 97 Cb 0.49 -2.35 0.00 0.00 -0.02 0.00 0.00 33.50 31.62 3kaa n PRO 97 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kaa n GLY 98 N 5.80 0.70 3.26 -1.23 0.00 -1.26 -5.00 105.19 107.47 3kaa n GLY 98 Ca 0.36 -2.10 -0.23 0.00 0.00 0.00 0.00 46.02 44.06 3kaa n GLY 98 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kaa s LEU 99 N 0.00 2.29 -1.04 0.99 1.02 -1.26 -4.79 118.68 115.89 3kaa s LEU 99 Ca 0.00 -0.66 0.00 0.00 0.02 0.00 0.00 54.13 53.49 3kaa s LEU 99 Cb 0.00 -0.83 0.00 0.00 0.02 0.00 0.00 46.19 45.38 3kaa s LEU 99 CO 0.00 0.04 0.00 0.23 0.02 0.00 0.00 176.35 176.64 3kaa n MET 100 N 1.17 -0.73 0.00 1.70 2.81 -1.26 -4.93 117.12 115.87 3kaa n MET 100 Ca -0.20 0.83 0.00 0.00 -1.81 0.00 0.00 57.70 56.52 3kaa n MET 100 Cb 0.54 -4.76 0.00 0.00 -0.71 0.00 0.00 33.22 28.29 3kaa n MET 100 CO 0.00 0.00 0.00 0.09 1.51 0.00 0.00 175.97 177.57 3kaa n ASN 101 N 0.28 0.00 -2.84 7.83 3.02 -1.26 -5.07 115.26 117.22 3kaa n ASN 101 Ca -0.10 0.00 -0.01 0.00 -0.03 0.00 0.00 54.58 54.44 3kaa n ASN 101 Cb 0.33 0.00 -0.01 0.00 -0.61 0.00 0.00 39.78 39.50 3kaa n ASN 101 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 3kaa n ASP 102 N 0.00 -5.55 -4.55 6.41 8.00 -1.25 -4.78 116.55 114.83 3kaa n ASP 102 Ca 0.00 1.06 -0.41 0.00 0.71 0.00 0.00 54.79 56.14 3kaa n ASP 102 Cb 0.00 -2.24 -0.03 0.00 -0.02 0.00 0.00 41.12 38.83 3kaa n ASP 102 CO 0.00 0.00 0.00 -0.75 -0.39 0.00 0.00 177.20 176.06 3kaa s LYS 103 N -0.12 3.56 0.31 -1.24 2.47 -0.73 -4.88 119.74 119.11 3kaa s LYS 103 Ca -0.05 -1.10 -0.28 0.00 -1.56 0.00 0.00 55.97 52.98 3kaa s LYS 103 Cb 0.00 -5.24 -0.09 0.00 -1.46 0.00 0.00 37.83 31.04 3kaa s LYS 103 CO 0.13 -2.18 1.12 0.15 0.16 0.00 0.00 175.35 174.73 3kaa s LYS 104 N 4.89 4.50 -0.19 4.03 1.02 -1.26 -2.76 119.74 129.96 3kaa s LYS 104 Ca 0.44 1.82 -0.04 0.00 0.02 0.00 0.00 55.97 58.21 3kaa s LYS 104 Cb -0.01 -3.05 0.08 0.00 -0.52 0.00 0.00 37.83 34.33 3kaa s LYS 104 CO -0.08 0.08 0.16 -1.17 -0.92 0.00 0.00 175.35 173.42 3kaa s LEU 105 N -1.72 0.11 -0.48 3.17 2.96 -1.06 -5.02 118.68 116.64 3kaa s LEU 105 Ca 0.48 -0.42 -0.19 0.00 -0.22 0.00 0.00 54.13 53.78 3kaa s LEU 105 Cb -0.32 0.09 0.05 0.00 0.50 0.00 0.00 46.19 46.51 3kaa s LEU 105 CO 0.41 -0.34 0.59 -1.61 -1.32 0.00 0.00 176.35 174.08 3kaa s GLU 106 N 2.24 3.14 -0.13 1.98 2.02 -1.26 -1.99 118.70 124.70 3kaa s GLU 106 Ca 0.05 -0.79 -0.07 0.00 0.02 0.00 0.00 54.97 54.17 3kaa s GLU 106 Cb -0.16 -4.05 -0.04 0.00 0.10 0.00 0.00 34.13 29.98 3kaa s GLU 106 CO -0.11 -1.12 0.14 -0.51 0.02 0.00 0.00 175.26 173.68 3kaa s LEU 107 N 2.56 4.38 -0.11 1.80 1.43 -0.13 -4.88 118.68 123.73 3kaa s LEU 107 Ca 0.16 0.46 -0.04 0.00 -1.03 0.00 0.00 54.13 53.67 3kaa s LEU 107 Cb -0.18 -2.08 -0.04 0.00 0.03 0.00 0.00 46.19 43.93 3kaa s LEU 107 CO 0.13 0.39 0.05 -0.75 0.23 0.00 0.00 176.35 176.41 3kaa s LYS 108 N -0.92 3.26 -0.08 1.70 2.20 -1.26 0.10 119.74 124.73 3kaa s LYS 108 Ca 0.15 -0.31 0.03 0.00 -0.36 0.00 0.00 55.97 55.47 3kaa s LYS 108 Cb -0.12 -2.97 0.01 0.00 -1.51 0.00 0.00 37.83 33.24 3kaa s LYS 108 CO 0.04 0.67 -0.17 -1.17 -0.36 0.00 0.00 175.35 174.36 3kaa s LEU 109 N -0.77 1.82 -0.23 5.43 2.96 0.12 -2.23 118.68 125.79 3kaa s LEU 109 Ca 0.12 -0.40 0.00 0.00 -0.22 0.00 0.00 54.13 53.63 3kaa s LEU 109 Cb -0.12 -1.06 0.06 0.00 0.50 0.00 0.00 46.19 45.57 3kaa s LEU 109 CO 0.03 0.08 -0.04 -1.81 -1.32 0.00 0.00 176.35 173.29 3kaa s ASP 110 N 0.54 3.79 0.54 3.68 1.01 -0.14 -0.41 116.67 125.68 3kaa s ASP 110 Ca -0.16 -1.17 -0.19 0.00 0.71 0.00 0.00 52.55 51.73 3kaa s ASP 110 Cb -0.17 -1.13 -0.06 0.00 1.01 0.00 0.00 42.92 42.57 3kaa s ASP 110 CO 0.06 -0.25 1.11 -0.63 0.21 0.00 0.00 175.17 175.67 3kaa s ILE 111 N 1.43 3.28 0.00 0.77 -1.09 -1.26 -3.19 121.20 121.14 3kaa s ILE 111 Ca -0.05 0.79 0.00 0.00 -2.23 0.00 0.00 60.65 59.16 3kaa s ILE 111 Cb -0.19 -3.31 0.00 0.00 -1.58 0.00 0.00 42.46 37.38 3kaa s ILE 111 CO -0.07 -0.18 0.00 1.17 -1.23 0.00 0.00 174.94 174.63