#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kg2 s SER 2 N 0.00 5.02 -0.23 1.61 1.04 -1.26 -5.06 113.70 114.82 2kg2 s SER 2 Ca 0.00 -1.75 -0.28 0.00 0.48 0.00 0.00 55.95 54.40 2kg2 s SER 2 Cb 0.00 -1.75 0.01 0.00 0.10 0.00 0.00 66.02 64.38 2kg2 s SER 2 CO 0.00 -0.40 1.01 -0.47 0.98 0.00 0.00 173.24 174.36 2kg2 s TYR 3 N 1.14 3.34 -0.12 5.02 6.14 -1.26 -4.97 117.35 126.65 2kg2 s TYR 3 Ca 0.03 1.43 -0.07 0.00 0.64 0.00 0.00 57.07 59.10 2kg2 s TYR 3 Cb -0.21 -3.24 -0.05 0.00 0.42 0.00 0.00 41.96 38.88 2kg2 s TYR 3 CO -0.04 -0.46 0.05 0.82 0.64 0.00 0.00 175.55 176.57 2kg2 h ILE 4 N 5.43 0.26 -0.42 3.14 1.08 -2.06 -3.48 117.51 121.46 2kg2 h ILE 4 Ca -0.20 -1.23 0.00 0.00 -0.39 0.00 0.00 64.86 63.04 2kg2 h ILE 4 Cb 1.07 0.52 0.00 0.00 -3.07 0.00 0.00 36.82 35.34 2kg2 h ILE 4 CO 0.96 0.09 0.00 -0.81 -0.69 0.00 0.00 178.15 177.70 2kg2 n PRO 5 N -4.70 1.29 -2.70 2.37 -0.04 -1.26 -5.05 135.00 124.91 2kg2 n PRO 5 Ca -0.05 0.00 -0.07 0.00 -0.04 0.00 0.00 63.50 63.34 2kg2 n PRO 5 Cb 0.17 0.00 0.11 0.00 -0.04 0.00 0.00 33.50 33.73 2kg2 n PRO 5 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2kg2 n GLY 6 N 2.58 1.10 3.70 0.55 0.00 -1.26 -5.13 105.19 106.72 2kg2 n GLY 6 Ca 0.00 -0.10 -0.42 0.00 0.00 0.00 0.00 46.02 45.50 2kg2 n GLY 6 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2kg2 s GLN 7 N 0.19 4.43 0.00 1.61 0.74 -1.26 -4.94 119.66 120.43 2kg2 s GLN 7 Ca 0.20 1.56 0.00 0.00 0.05 0.00 0.00 55.36 57.18 2kg2 s GLN 7 Cb 0.36 -3.49 0.00 0.00 1.10 0.00 0.00 33.01 30.98 2kg2 s GLN 7 CO -0.08 -0.30 0.00 -0.35 -0.55 0.00 0.00 175.29 174.01 2kg2 n PRO 8 N 4.65 0.00 0.00 1.67 -0.04 -1.25 -5.06 135.00 134.97 2kg2 n PRO 8 Ca 0.09 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.55 2kg2 n PRO 8 Cb 0.48 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.94 2kg2 n PRO 8 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 2kg2 n VAL 9 N 0.00 0.00 0.20 0.52 0.24 -1.26 -4.87 118.33 113.16 2kg2 n VAL 9 Ca 0.00 0.00 0.08 0.00 -2.04 0.00 0.00 64.34 62.38 2kg2 n VAL 9 Cb 0.00 -0.46 0.34 0.00 -1.47 0.00 0.00 33.84 32.26 2kg2 n VAL 9 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2kg2 h THR 10 N 0.00 0.60 -4.17 3.34 1.03 -1.96 -3.43 112.91 108.32 2kg2 h THR 10 Ca 0.00 -1.37 -0.69 0.00 -0.01 0.00 0.00 66.41 64.34 2kg2 h THR 10 Cb 0.00 1.93 -0.25 0.00 -1.07 0.00 0.00 68.15 68.76 2kg2 h THR 10 CO 0.00 0.27 -0.82 0.00 -0.01 0.00 0.00 175.52 174.96 2kg2 s ALA 11 N -3.47 2.48 -0.11 0.00 0.00 -1.26 -4.80 121.76 114.60 2kg2 s ALA 11 Ca 0.02 -1.12 0.03 0.00 0.00 0.00 0.00 51.96 50.88 2kg2 s ALA 11 Cb 0.09 -0.73 -0.01 0.00 0.00 0.00 0.00 23.12 22.47 2kg2 s ALA 11 CO 0.66 0.55 -0.19 0.08 0.00 0.00 0.00 175.76 176.86 2kg2 s VAL 12 N -0.79 2.49 -0.20 0.00 1.01 -1.20 -3.95 120.40 117.77 2kg2 s VAL 12 Ca 0.12 -0.87 -0.13 0.00 0.00 0.00 0.00 61.98 61.10 2kg2 s VAL 12 Cb -0.10 -1.99 -0.05 0.00 0.00 0.00 0.00 36.38 34.24 2kg2 s VAL 12 CO 0.02 0.55 0.27 -0.69 0.00 0.00 0.00 175.10 175.25 2kg2 s VAL 13 N 0.25 5.30 0.05 2.92 1.01 -1.26 -0.91 120.40 127.76 2kg2 s VAL 13 Ca -0.13 0.46 0.03 0.00 0.00 0.00 0.00 61.98 62.33 2kg2 s VAL 13 Cb -0.16 -3.61 -0.03 0.00 0.00 0.00 0.00 36.38 32.58 2kg2 s VAL 13 CO 0.07 0.35 -0.08 0.00 0.00 0.00 0.00 175.10 175.43 2kg2 s GLN 14 N 0.84 0.59 0.00 2.72 1.03 0.20 -4.96 119.66 120.08 2kg2 s GLN 14 Ca 0.14 -0.83 -0.07 0.00 0.04 0.00 0.00 55.36 54.63 2kg2 s GLN 14 Cb -0.13 -0.35 -0.05 0.00 0.03 0.00 0.00 33.01 32.51 2kg2 s GLN 14 CO 0.04 0.06 0.28 -0.98 -2.54 0.00 0.00 175.29 172.15 2kg2 s ARG 15 N -1.80 3.61 0.09 9.60 1.04 -1.26 -1.01 118.95 129.22 2kg2 s ARG 15 Ca -0.07 -0.02 0.04 0.00 -1.04 0.00 0.00 55.73 54.64 2kg2 s ARG 15 Cb -0.09 -3.09 -0.03 0.00 -2.04 0.00 0.00 34.95 29.70 2kg2 s ARG 15 CO 0.00 0.66 -0.11 0.54 -0.04 0.00 0.00 175.30 176.35 2kg2 s VAL 16 N -1.26 0.95 -0.20 4.99 0.11 0.12 -4.96 120.40 120.15 2kg2 s VAL 16 Ca 0.26 -1.57 -0.04 0.00 -2.93 0.00 0.00 61.98 57.71 2kg2 s VAL 16 Cb -0.13 -1.28 0.07 0.00 -1.53 0.00 0.00 36.38 33.50 2kg2 s VAL 16 CO 0.15 -0.50 0.07 -0.70 -3.33 0.00 0.00 175.10 170.79 2kg2 s GLU 17 N -2.58 0.37 -0.16 1.54 2.12 -1.26 -0.12 118.70 118.62 2kg2 s GLU 17 Ca 0.04 -0.33 -0.10 0.00 0.36 0.00 0.00 54.97 54.94 2kg2 s GLU 17 Cb -0.04 -1.90 -0.05 0.00 0.26 0.00 0.00 34.13 32.40 2kg2 s GLU 17 CO 0.00 -0.71 0.18 0.42 -0.54 0.00 0.00 175.26 174.62 2kg2 s ILE 18 N 1.98 5.39 0.03 -3.70 1.09 0.00 -4.57 121.20 121.43 2kg2 s ILE 18 Ca 0.02 0.31 -0.02 0.00 -1.10 0.00 0.00 60.65 59.85 2kg2 s ILE 18 Cb -0.17 -3.50 -0.04 0.00 -1.06 0.00 0.00 42.46 37.69 2kg2 s ILE 18 CO -0.12 0.49 0.22 -1.00 -0.10 0.00 0.00 174.94 174.43 2kg2 s HIS 19 N -0.08 3.54 -0.46 3.97 3.76 -1.26 -0.71 115.29 124.04 2kg2 s HIS 19 Ca 0.13 0.36 -0.42 0.00 -0.15 0.00 0.00 55.06 54.98 2kg2 s HIS 19 Cb -0.12 -1.84 -0.18 0.00 1.11 0.00 0.00 32.58 31.55 2kg2 s HIS 19 CO 0.02 0.60 1.64 0.36 -0.85 0.00 0.00 174.74 176.51 2kg2 n LYS 20 N 0.65 0.00 -4.59 1.40 2.85 -0.76 -4.77 118.16 112.94 2kg2 n LYS 20 Ca -0.08 0.00 -0.33 0.00 -1.05 0.00 0.00 58.31 56.85 2kg2 n LYS 20 Cb 0.52 -1.37 -0.16 0.00 -0.65 0.00 0.00 35.03 33.37 2kg2 n LYS 20 CO 0.00 0.00 0.00 -1.17 -0.05 0.00 0.00 177.40 176.18 2kg2 s LEU 21 N 3.72 2.35 -0.20 -5.58 2.96 -1.12 -5.03 118.68 115.79 2kg2 s LEU 21 Ca 1.01 -0.51 -0.15 0.00 -0.22 0.00 0.00 54.13 54.26 2kg2 s LEU 21 Cb -1.37 -1.52 -0.04 0.00 0.50 0.00 0.00 46.19 43.75 2kg2 s LEU 21 CO 0.70 0.09 0.34 -0.13 -1.32 0.00 0.00 176.35 176.03 2kg2 s ARG 22 N 0.80 4.18 -0.34 1.98 0.52 -1.26 -0.17 118.95 124.66 2kg2 s ARG 22 Ca -0.06 0.12 0.03 0.00 -0.52 0.00 0.00 55.73 55.29 2kg2 s ARG 22 Cb -0.15 -3.51 0.10 0.00 0.52 0.00 0.00 34.95 31.90 2kg2 s ARG 22 CO -0.00 0.03 0.07 -0.65 0.02 0.00 0.00 175.30 174.77 2kg2 s GLN 23 N 1.09 1.31 4.82 3.54 -1.52 -0.01 -4.94 119.66 123.96 2kg2 s GLN 23 Ca 0.17 -1.71 0.00 0.00 -1.95 0.00 0.00 55.36 51.87 2kg2 s GLN 23 Cb -0.14 -2.91 0.00 0.00 -0.22 0.00 0.00 33.01 29.73 2kg2 s GLN 23 CO 0.07 -0.96 0.00 0.41 -0.25 0.00 0.00 175.29 174.56 2kg2 n GLY 24 N 4.35 1.61 0.33 3.09 0.00 -1.26 -1.60 105.19 111.71 2kg2 n GLY 24 Ca 0.03 0.02 0.05 0.00 0.00 0.00 0.00 46.02 46.11 2kg2 n GLY 24 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kg2 n GLU 25 N 0.00 0.84 -3.76 1.61 1.02 -1.26 -5.03 120.64 114.07 2kg2 n GLU 25 Ca 0.00 -0.93 -0.23 0.00 -0.02 0.00 0.00 57.16 55.98 2kg2 n GLU 25 Cb 0.00 -1.15 -0.04 0.00 -0.02 0.00 0.00 31.44 30.23 2kg2 n GLU 25 CO 0.00 0.00 0.00 -0.80 1.18 0.00 0.00 177.13 177.51 2kg2 s ASN 26 N -0.93 4.82 -0.26 1.62 0.01 -0.63 -5.09 114.94 114.48 2kg2 s ASN 26 Ca 0.10 -0.91 0.02 0.00 -0.71 0.00 0.00 52.86 51.37 2kg2 s ASN 26 Cb 0.08 -0.41 0.07 0.00 0.41 0.00 0.00 41.25 41.40 2kg2 s ASN 26 CO 0.15 -0.69 -0.07 -0.22 -1.51 0.00 0.00 177.10 174.76 2kg2 s LEU 27 N -4.09 3.32 0.21 0.60 1.98 -1.26 -0.83 118.68 118.60 2kg2 s LEU 27 Ca 0.44 -1.44 0.11 0.00 -2.89 0.00 0.00 54.13 50.35 2kg2 s LEU 27 Cb -0.01 -1.43 -0.04 0.00 0.66 0.00 0.00 46.19 45.37 2kg2 s LEU 27 CO 0.26 -0.23 -0.21 -0.63 -1.89 0.00 0.00 176.35 173.64 2kg2 s ILE 28 N 1.18 2.23 -2.13 6.68 1.01 0.77 -4.35 121.20 126.58 2kg2 s ILE 28 Ca -0.05 -2.10 0.22 0.00 0.00 0.00 0.00 60.65 58.72 2kg2 s ILE 28 Cb -0.19 -2.09 0.55 0.00 0.01 0.00 0.00 42.46 40.74 2kg2 s ILE 28 CO -0.06 -0.25 1.73 0.18 0.00 0.00 0.00 174.94 176.53 2kg2 n LEU 29 N 0.04 0.67 0.00 2.97 4.77 -1.25 -2.80 117.00 121.40 2kg2 n LEU 29 Ca -0.11 -0.27 0.00 0.00 -0.03 0.00 0.00 56.01 55.60 2kg2 n LEU 29 Cb 0.57 -0.03 0.00 0.00 -2.33 0.00 0.00 43.42 41.63 2kg2 n LEU 29 CO 0.32 0.13 0.00 0.61 -1.33 0.00 0.00 177.39 177.12 2kg2 n GLY 30 N 0.96 2.40 4.01 -0.72 0.00 -1.26 -3.85 105.19 106.73 2kg2 n GLY 30 Ca 0.16 -0.18 -0.18 0.00 0.00 0.00 0.00 46.02 45.82 2kg2 n GLY 30 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2kg2 s PHE 31 N -0.97 2.65 0.18 1.61 -0.71 -1.26 -2.58 117.98 116.90 2kg2 s PHE 31 Ca 0.00 -0.39 0.01 0.00 -1.04 0.00 0.00 56.93 55.51 2kg2 s PHE 31 Cb 0.00 -2.42 -0.00 0.00 -1.21 0.00 0.00 43.02 39.39 2kg2 s PHE 31 CO 0.00 -0.57 0.02 -1.13 -1.34 0.00 0.00 175.22 172.20 2kg2 n SER 32 N -1.96 1.96 -4.24 1.98 3.41 0.74 -4.91 113.62 110.60 2kg2 n SER 32 Ca 0.09 -1.85 -0.13 0.00 -0.26 0.00 0.00 58.87 56.71 2kg2 n SER 32 Cb 0.59 0.24 -0.10 0.00 -0.26 0.00 0.00 64.21 64.68 2kg2 n SER 32 CO 0.00 0.00 0.00 0.27 -0.16 0.00 0.00 175.04 175.15 2kg2 s ILE 33 N -1.87 0.60 -0.09 -1.33 -4.36 -1.26 -3.02 121.20 109.87 2kg2 s ILE 33 Ca 0.03 -1.97 0.07 0.00 -0.26 0.00 0.00 60.65 58.52 2kg2 s ILE 33 Cb 0.00 -2.15 -0.10 0.00 1.25 0.00 0.00 42.46 41.46 2kg2 s ILE 33 CO 0.02 -0.43 0.18 0.61 0.24 0.00 0.00 174.94 175.56 2kg2 n GLY 34 N -0.24 -0.13 0.00 6.27 0.00 0.13 -4.51 105.19 106.70 2kg2 n GLY 34 Ca -0.06 -0.17 0.00 0.00 0.00 0.00 0.00 46.02 45.79 2kg2 n GLY 34 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kg2 n GLY 35 N 1.86 2.88 0.00 -0.02 0.00 -1.26 -4.93 105.19 103.73 2kg2 n GLY 35 Ca -0.01 -2.05 0.00 0.00 0.00 0.00 0.00 46.02 43.96 2kg2 n GLY 35 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kg2 n GLY 36 N -1.08 1.09 0.19 -0.02 0.00 -1.25 -3.09 105.19 101.03 2kg2 n GLY 36 Ca 0.00 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.12 2kg2 n GLY 36 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 173.32 173.48 2kg2 h ILE 37 N 0.00 0.19 -0.10 -0.61 -2.65 -1.85 -3.13 117.51 109.36 2kg2 h ILE 37 Ca 0.00 -1.27 0.00 0.00 1.03 0.00 0.00 64.86 64.62 2kg2 h ILE 37 Cb 0.00 2.06 0.00 0.00 -2.05 0.00 0.00 36.82 36.83 2kg2 h ILE 37 CO 0.00 0.11 0.00 -0.90 0.03 0.00 0.00 178.15 177.39 2kg2 n ASP 38 N -3.09 1.08 -5.00 2.16 5.75 -1.26 -4.76 116.55 111.42 2kg2 n ASP 38 Ca 0.03 -1.58 -0.20 0.00 -0.01 0.00 0.00 54.79 53.03 2kg2 n ASP 38 Cb 0.58 -0.06 0.06 0.00 -1.03 0.00 0.00 41.12 40.67 2kg2 n ASP 38 CO 0.00 0.00 0.00 -1.10 -0.11 0.00 0.00 177.20 175.99 2kg2 s GLN 39 N -1.88 2.28 -0.09 0.11 -1.52 -1.18 -4.96 119.66 112.42 2kg2 s GLN 39 Ca 0.32 -1.58 -0.00 0.00 -1.95 0.00 0.00 55.36 52.14 2kg2 s GLN 39 Cb 0.16 -2.63 0.02 0.00 -0.22 0.00 0.00 33.01 30.35 2kg2 s GLN 39 CO 0.26 -0.88 -0.05 0.34 -0.25 0.00 0.00 175.29 174.71 2kg2 s ASP 40 N -4.66 1.82 0.60 5.90 -1.08 -1.26 -4.99 116.67 113.00 2kg2 s ASP 40 Ca 0.62 -0.21 0.30 0.00 -0.52 0.00 0.00 52.55 52.74 2kg2 s ASP 40 Cb -0.06 -0.66 1.65 0.00 -1.46 0.00 0.00 42.92 42.39 2kg2 s ASP 40 CO 0.39 -0.13 2.04 1.55 0.52 0.00 0.00 175.17 179.54 2kg2 h PRO 41 N 8.05 0.00 -0.00 4.34 0.13 -1.89 0.18 132.00 142.81 2kg2 h PRO 41 Ca -0.27 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.79 2kg2 h PRO 41 Cb 1.13 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.25 2kg2 h PRO 41 CO 0.36 0.00 -0.33 0.77 -0.23 0.00 0.00 178.00 178.57 2kg2 h SER 42 N 0.00 0.01 0.00 1.44 0.02 -1.93 -3.14 113.55 109.94 2kg2 h SER 42 Ca 0.10 -0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.05 2kg2 h SER 42 Cb 0.66 -0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.19 2kg2 h SER 42 CO -0.00 0.34 -0.13 0.00 -1.14 0.00 0.00 176.83 175.90 2kg2 n GLN 43 N -4.14 1.11 -4.70 3.45 10.64 0.56 -4.97 117.38 119.32 2kg2 n GLN 43 Ca -0.02 -2.41 -0.31 0.00 -1.83 0.00 0.00 57.00 52.42 2kg2 n GLN 43 Cb 0.38 -1.35 -0.13 0.00 -0.86 0.00 0.00 30.24 28.28 2kg2 n GLN 43 CO 0.00 0.00 0.00 -0.80 -1.83 0.00 0.00 177.06 174.43 2kg2 s ASN 44 N -2.63 3.95 0.01 2.61 -0.87 -0.71 -4.88 114.94 112.41 2kg2 s ASN 44 Ca 0.28 -0.34 -0.25 0.00 -1.57 0.00 0.00 52.86 50.98 2kg2 s ASN 44 Cb 0.25 -0.72 -0.18 0.00 -0.02 0.00 0.00 41.25 40.58 2kg2 s ASN 44 CO 0.01 0.28 1.38 1.55 -2.57 0.00 0.00 177.10 177.76 2kg2 h PRO 45 N 4.73 -0.09 -0.47 -0.60 0.13 -1.91 -2.20 132.00 131.59 2kg2 h PRO 45 Ca -0.47 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 2kg2 h PRO 45 Cb 1.15 0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.30 2kg2 h PRO 45 CO 0.49 0.24 0.00 1.19 -0.23 0.00 0.00 178.00 179.69 2kg2 n PHE 46 N -4.98 1.42 -0.18 1.56 3.72 -1.26 -3.96 117.46 113.78 2kg2 n PHE 46 Ca -0.08 -0.73 0.00 0.00 -0.05 0.00 0.00 57.45 56.59 2kg2 n PHE 46 Cb 0.20 -0.34 0.00 0.00 -0.94 0.00 0.00 39.48 38.40 2kg2 n PHE 46 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 2kg2 n SER 47 N 0.36 1.05 0.06 4.37 2.88 -1.20 -4.71 113.62 116.45 2kg2 n SER 47 Ca 0.24 -1.24 0.12 0.00 -1.33 0.00 0.00 58.87 56.66 2kg2 n SER 47 Cb 0.95 0.00 0.25 0.00 -0.75 0.00 0.00 64.21 64.66 2kg2 n SER 47 CO 0.00 0.00 0.00 -1.84 -1.23 0.00 0.00 175.04 171.97 2kg2 n GLU 48 N -0.12 0.25 0.06 -1.46 0.28 -0.83 -3.88 120.64 114.94 2kg2 n GLU 48 Ca 0.00 0.10 -0.12 0.00 -0.16 0.00 0.00 57.16 56.99 2kg2 n GLU 48 Cb 0.12 -1.69 -0.08 0.00 1.43 0.00 0.00 31.44 31.22 2kg2 n GLU 48 CO 0.00 0.00 0.00 0.22 -0.16 0.00 0.00 177.13 177.19 2kg2 h ASP 49 N 0.00 -0.19 -4.94 -1.84 3.58 -1.84 -3.47 116.42 107.72 2kg2 h ASP 49 Ca 0.00 -0.35 -0.19 0.00 0.42 0.00 0.00 57.03 56.92 2kg2 h ASP 49 Cb 0.71 0.05 -0.18 0.00 1.72 0.00 0.00 39.33 41.63 2kg2 h ASP 49 CO 0.00 0.33 -0.70 -0.54 -2.88 0.00 0.00 179.24 175.44 2kg2 s LYS 50 N -3.73 0.53 0.00 0.28 1.02 -1.25 -5.04 119.74 111.54 2kg2 s LYS 50 Ca -0.13 -0.93 0.00 0.00 0.02 0.00 0.00 55.97 54.93 2kg2 s LYS 50 Cb 0.01 -0.00 0.00 0.00 -0.52 0.00 0.00 37.83 37.31 2kg2 s LYS 50 CO 0.52 -0.04 0.55 0.25 -0.92 0.00 0.00 175.35 175.71 2kg2 n THR 51 N 0.89 0.15 -2.95 2.17 -2.24 -1.26 -4.67 114.28 106.38 2kg2 n THR 51 Ca -0.19 0.00 -0.43 0.00 -2.27 0.00 0.00 64.05 61.16 2kg2 n THR 51 Cb 0.57 -0.55 -0.05 0.00 -2.10 0.00 0.00 70.33 68.20 2kg2 n THR 51 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2kg2 s ASP 52 N 0.12 6.48 0.65 3.42 2.15 -1.26 -4.87 116.67 123.36 2kg2 s ASP 52 Ca 0.00 0.11 -0.01 0.00 0.43 0.00 0.00 52.55 53.08 2kg2 s ASP 52 Cb 0.00 -2.39 0.11 0.00 -0.30 0.00 0.00 42.92 40.33 2kg2 s ASP 52 CO 0.00 -0.84 0.73 0.29 -0.17 0.00 0.00 175.17 175.17 2kg2 n LYS 53 N 6.62 0.06 0.00 4.34 5.02 -1.26 -4.81 118.16 128.13 2kg2 n LYS 53 Ca 0.03 -1.94 0.00 0.00 -2.02 0.00 0.00 58.31 54.38 2kg2 n LYS 53 Cb 0.48 -0.49 0.00 0.00 -0.02 0.00 0.00 35.03 35.00 2kg2 n LYS 53 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2kg2 n GLY 54 N -0.54 4.07 3.65 0.72 0.00 -1.22 -4.89 105.19 106.98 2kg2 n GLY 54 Ca 0.12 -1.43 -0.44 0.00 0.00 0.00 0.00 46.02 44.27 2kg2 n GLY 54 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2kg2 n ILE 55 N -1.29 0.65 -4.40 -0.61 2.08 -1.21 -4.13 119.36 110.44 2kg2 n ILE 55 Ca 0.00 -0.20 -0.27 0.00 0.56 0.00 0.00 62.75 62.84 2kg2 n ILE 55 Cb 0.00 -2.27 -0.11 0.00 -0.75 0.00 0.00 39.64 36.51 2kg2 n ILE 55 CO 0.00 0.00 0.00 -0.72 0.56 0.00 0.00 176.55 176.39 2kg2 s TYR 56 N 5.19 2.35 0.13 1.39 -0.85 -1.18 -0.06 117.35 124.31 2kg2 s TYR 56 Ca 0.92 -0.34 -0.30 0.00 -0.52 0.00 0.00 57.07 56.84 2kg2 s TYR 56 Cb -0.47 -1.17 -0.06 0.00 0.38 0.00 0.00 41.96 40.64 2kg2 s TYR 56 CO 0.43 0.49 0.95 0.54 -1.52 0.00 0.00 175.55 176.44 2kg2 s VAL 57 N -1.63 4.45 -0.05 -3.49 0.11 -0.62 0.17 120.40 119.34 2kg2 s VAL 57 Ca 0.21 2.05 0.11 0.00 -2.93 0.00 0.00 61.98 61.41 2kg2 s VAL 57 Cb -0.08 -4.31 -0.16 0.00 -1.53 0.00 0.00 36.38 30.30 2kg2 s VAL 57 CO 0.10 0.35 0.17 0.35 -3.33 0.00 0.00 175.10 172.74 2kg2 n THR 58 N 2.60 0.26 -3.82 5.04 -2.24 -1.17 -1.12 114.28 113.82 2kg2 n THR 58 Ca 0.01 -0.33 -0.13 0.00 -2.27 0.00 0.00 64.05 61.34 2kg2 n THR 58 Cb 0.49 -0.10 -0.13 0.00 -2.10 0.00 0.00 70.33 68.48 2kg2 n THR 58 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 2kg2 s ARG 59 N -2.60 0.10 -0.04 -0.78 0.52 -1.26 -4.84 118.95 110.05 2kg2 s ARG 59 Ca -0.05 0.16 0.05 0.00 -0.52 0.00 0.00 55.73 55.38 2kg2 s ARG 59 Cb 0.06 0.01 -0.01 0.00 0.52 0.00 0.00 34.95 35.53 2kg2 s ARG 59 CO 0.46 -0.04 -0.19 0.08 0.02 0.00 0.00 175.30 175.63 2kg2 s VAL 60 N 0.25 1.55 -0.13 3.52 1.01 -1.26 -0.18 120.40 125.15 2kg2 s VAL 60 Ca -0.02 -0.79 -0.34 0.00 0.00 0.00 0.00 61.98 60.83 2kg2 s VAL 60 Cb -0.03 -1.32 -0.12 0.00 0.00 0.00 0.00 36.38 34.92 2kg2 s VAL 60 CO -0.01 0.44 1.92 -0.24 0.00 0.00 0.00 175.10 177.21 2kg2 n SER 61 N 3.06 3.26 0.00 3.32 2.88 -1.06 -4.82 113.62 120.26 2kg2 n SER 61 Ca -0.18 0.90 0.04 0.00 -1.33 0.00 0.00 58.87 58.31 2kg2 n SER 61 Cb 0.53 -1.35 0.22 0.00 -0.75 0.00 0.00 64.21 62.85 2kg2 n SER 61 CO 0.00 0.00 0.00 -1.84 -1.23 0.00 0.00 175.04 171.97 2kg2 n GLU 62 N 6.80 0.12 -2.24 -1.46 0.28 -1.26 -2.67 120.64 120.21 2kg2 n GLU 62 Ca 0.25 0.21 -0.02 0.00 -0.16 0.00 0.00 57.16 57.43 2kg2 n GLU 62 Cb 0.28 -1.50 0.08 0.00 1.43 0.00 0.00 31.44 31.74 2kg2 n GLU 62 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 2kg2 n GLY 63 N -0.55 1.37 1.51 -1.84 0.00 -1.26 -5.06 105.19 99.35 2kg2 n GLY 63 Ca 0.04 -0.12 -0.13 0.00 0.00 0.00 0.00 46.02 45.81 2kg2 n GLY 63 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kg2 n GLY 64 N -1.10 3.86 0.23 -0.02 0.00 -1.09 -5.02 105.19 102.04 2kg2 n GLY 64 Ca -0.16 -2.17 0.06 0.00 0.00 0.00 0.00 46.02 43.74 2kg2 n GLY 64 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kg2 h PRO 65 N 0.00 0.00 0.74 1.61 0.13 -1.86 -1.84 132.00 130.78 2kg2 h PRO 65 Ca -0.16 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.93 2kg2 h PRO 65 Cb 0.53 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.66 2kg2 h PRO 65 CO 0.27 0.14 -0.45 0.00 -0.23 0.00 0.00 178.00 177.73 2kg2 h ALA 66 N 1.86 -1.25 0.00 -0.56 0.00 -1.86 0.72 119.26 118.17 2kg2 h ALA 66 Ca -0.00 -0.23 -0.06 0.00 0.00 0.00 0.00 54.91 54.61 2kg2 h ALA 66 Cb 0.26 0.57 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 2kg2 h ALA 66 CO 0.02 -1.21 -0.31 1.05 0.00 0.00 0.00 179.25 178.80 2kg2 h GLU 67 N -1.12 0.00 -0.65 0.00 4.11 -1.64 0.25 114.58 115.53 2kg2 h GLU 67 Ca -0.10 0.00 0.02 0.00 0.07 0.00 0.00 59.36 59.35 2kg2 h GLU 67 Cb 0.89 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.11 2kg2 h GLU 67 CO 0.10 0.31 0.42 0.82 0.07 0.00 0.00 179.01 180.72 2kg2 h ILE 68 N 0.00 1.12 0.02 -1.06 1.08 -1.13 -3.02 117.51 114.52 2kg2 h ILE 68 Ca -0.00 -0.29 -0.00 0.00 -0.39 0.00 0.00 64.86 64.18 2kg2 h ILE 68 Cb 1.02 0.22 0.00 0.00 -3.07 0.00 0.00 36.82 34.98 2kg2 h ILE 68 CO 0.04 0.15 -0.01 0.00 -0.69 0.00 0.00 178.15 177.64 2kg2 h ALA 69 N 1.26 -0.03 0.00 1.87 0.00 -0.66 -3.48 119.26 118.22 2kg2 h ALA 69 Ca 0.25 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.84 2kg2 h ALA 69 Cb -0.03 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.77 2kg2 h ALA 69 CO -0.08 -0.17 0.00 0.41 0.00 0.00 0.00 179.25 179.41 2kg2 n GLY 70 N 0.77 0.00 3.69 0.00 0.00 -0.16 -4.85 105.19 104.64 2kg2 n GLY 70 Ca -0.09 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.51 2kg2 n GLY 70 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2kg2 s LEU 71 N 0.00 4.28 0.07 0.99 2.96 0.71 -4.96 118.68 122.73 2kg2 s LEU 71 Ca 0.00 1.56 0.08 0.00 -0.22 0.00 0.00 54.13 55.55 2kg2 s LEU 71 Cb 0.00 -3.55 -0.04 0.00 0.50 0.00 0.00 46.19 43.10 2kg2 s LEU 71 CO 0.00 -0.40 -0.19 -1.10 -1.32 0.00 0.00 176.35 173.34 2kg2 s GLN 72 N 1.74 1.91 0.23 1.98 -1.52 -1.26 -4.00 119.66 118.74 2kg2 s GLN 72 Ca 0.49 -1.08 -0.31 0.00 -1.95 0.00 0.00 55.36 52.51 2kg2 s GLN 72 Cb -0.19 -2.13 -0.11 0.00 -0.22 0.00 0.00 33.01 30.36 2kg2 s GLN 72 CO 0.20 0.51 1.62 0.42 -0.25 0.00 0.00 175.29 177.80 2kg2 s ILE 73 N -1.01 2.21 0.00 1.08 1.01 -1.26 -2.48 121.20 120.75 2kg2 s ILE 73 Ca 0.16 0.16 0.00 0.00 0.00 0.00 0.00 60.65 60.97 2kg2 s ILE 73 Cb -0.10 -3.11 0.00 0.00 0.01 0.00 0.00 42.46 39.26 2kg2 s ILE 73 CO 0.07 0.02 0.00 0.61 0.00 0.00 0.00 174.94 175.64 2kg2 n GLY 74 N 3.11 0.49 3.66 6.18 0.00 -0.28 -5.02 105.19 113.33 2kg2 n GLY 74 Ca 0.12 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.71 2kg2 n GLY 74 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kg2 s ASP 75 N -2.91 6.96 -0.36 1.61 1.01 -1.04 -4.80 116.67 117.14 2kg2 s ASP 75 Ca 0.00 1.65 -0.26 0.00 0.71 0.00 0.00 52.55 54.64 2kg2 s ASP 75 Cb 0.00 -2.54 0.02 0.00 1.01 0.00 0.00 42.92 41.41 2kg2 s ASP 75 CO 0.00 -0.75 0.95 -0.54 0.21 0.00 0.00 175.17 175.03 2kg2 s LYS 76 N 3.47 3.87 -0.18 8.23 1.02 -1.03 -1.59 119.74 133.53 2kg2 s LYS 76 Ca 0.53 0.64 -0.23 0.00 0.02 0.00 0.00 55.97 56.93 2kg2 s LYS 76 Cb -0.21 -3.80 -0.02 0.00 -0.52 0.00 0.00 37.83 33.29 2kg2 s LYS 76 CO 0.14 -0.95 0.74 0.42 -0.92 0.00 0.00 175.35 174.77 2kg2 s ILE 77 N 3.52 4.95 -0.14 2.17 1.01 0.91 -0.11 121.20 133.50 2kg2 s ILE 77 Ca 0.39 1.42 0.13 0.00 0.00 0.00 0.00 60.65 62.60 2kg2 s ILE 77 Cb -0.12 -4.05 -0.20 0.00 0.01 0.00 0.00 42.46 38.11 2kg2 s ILE 77 CO 0.19 0.07 0.35 0.23 0.00 0.00 0.00 174.94 175.78 2kg2 n MET 78 N 5.10 0.88 -3.77 2.79 2.81 0.71 -3.57 117.12 122.07 2kg2 n MET 78 Ca 0.02 -0.10 -0.13 0.00 -1.81 0.00 0.00 57.70 55.68 2kg2 n MET 78 Cb 0.49 -1.28 -0.12 0.00 -0.71 0.00 0.00 33.22 31.61 2kg2 n MET 78 CO 0.00 0.00 0.00 -1.14 1.51 0.00 0.00 175.97 176.34 2kg2 s GLN 79 N -2.79 0.28 -0.10 0.03 -0.44 -1.05 -0.86 119.66 114.73 2kg2 s GLN 79 Ca -0.03 0.40 -0.03 0.00 -2.50 0.00 0.00 55.36 53.20 2kg2 s GLN 79 Cb 0.09 0.09 0.04 0.00 -1.64 0.00 0.00 33.01 31.59 2kg2 s GLN 79 CO 0.56 -0.07 0.07 0.08 0.50 0.00 0.00 175.29 176.43 2kg2 s VAL 80 N 0.40 -0.09 -1.39 1.34 1.01 -1.26 0.15 120.40 120.56 2kg2 s VAL 80 Ca -0.02 0.13 -0.08 0.00 0.00 0.00 0.00 61.98 62.01 2kg2 s VAL 80 Cb -0.04 -0.36 0.05 0.00 0.00 0.00 0.00 36.38 36.03 2kg2 s VAL 80 CO -0.02 -0.04 0.57 -3.20 0.00 0.00 0.00 175.10 172.41 2kg2 n ASN 81 N 5.29 -4.59 0.00 3.32 4.05 0.11 0.14 115.26 123.58 2kg2 n ASN 81 Ca -0.05 -0.38 0.00 0.00 0.45 0.00 0.00 54.58 54.60 2kg2 n ASN 81 Cb 0.49 -3.75 0.00 0.00 1.23 0.00 0.00 39.78 37.76 2kg2 n ASN 81 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 2kg2 n GLY 82 N -1.33 0.43 0.00 8.20 0.00 -1.26 -4.92 105.19 106.31 2kg2 n GLY 82 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.98 2kg2 n GLY 82 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 173.32 170.65 2kg2 n TRP 83 N -2.51 0.00 0.00 1.61 4.27 0.12 -5.09 117.44 115.84 2kg2 n TRP 83 Ca 0.00 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.61 2kg2 n TRP 83 Cb 0.12 0.00 0.00 0.00 -1.36 0.00 0.00 31.31 30.07 2kg2 n TRP 83 CO 0.00 0.00 0.00 -3.47 -2.29 0.00 0.00 177.69 171.93 2kg2 n ASP 84 N -0.22 0.00 -0.27 -0.67 2.03 -1.26 -4.88 116.55 111.28 2kg2 n ASP 84 Ca 0.00 0.00 0.04 0.00 0.52 0.00 0.00 54.79 55.35 2kg2 n ASP 84 Cb 0.00 0.00 0.02 0.00 -0.72 0.00 0.00 41.12 40.42 2kg2 n ASP 84 CO 0.00 0.00 0.00 0.80 -1.92 0.00 0.00 177.20 176.08 2kg2 n MET 85 N 0.00 0.99 0.06 -0.67 1.56 -0.04 -4.56 117.12 114.46 2kg2 n MET 85 Ca 0.00 -0.81 -0.07 0.00 -0.27 0.00 0.00 57.70 56.55 2kg2 n MET 85 Cb 0.00 -1.10 0.08 0.00 2.15 0.00 0.00 33.22 34.35 2kg2 n MET 85 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 175.97 175.24 2kg2 h THR 86 N 1.34 1.38 -2.93 1.12 1.03 -1.39 -3.28 112.91 110.18 2kg2 h THR 86 Ca 0.00 -2.02 -0.61 0.00 -0.01 0.00 0.00 66.41 63.77 2kg2 h THR 86 Cb 0.32 2.01 -0.40 0.00 -1.07 0.00 0.00 68.15 69.01 2kg2 h THR 86 CO 0.00 0.60 -0.73 -0.32 -0.01 0.00 0.00 175.52 175.06 2kg2 s MET 87 N -3.74 1.55 -0.11 0.00 0.00 -1.26 -4.51 119.30 111.23 2kg2 s MET 87 Ca -0.05 -2.39 -0.29 0.00 0.00 0.00 0.00 55.69 52.96 2kg2 s MET 87 Cb 0.11 -2.50 0.08 0.00 0.00 0.00 0.00 34.83 32.52 2kg2 s MET 87 CO 0.82 -1.23 0.73 0.54 0.00 0.00 0.00 175.02 175.88 2kg2 s VAL 88 N -0.18 0.00 0.76 10.11 0.11 -1.26 -5.07 120.40 124.87 2kg2 s VAL 88 Ca 0.22 0.00 -0.11 0.00 -2.93 0.00 0.00 61.98 59.16 2kg2 s VAL 88 Cb -0.15 -1.00 0.05 0.00 -1.53 0.00 0.00 36.38 33.76 2kg2 s VAL 88 CO -0.07 0.00 1.09 0.42 -3.33 0.00 0.00 175.10 173.21 2kg2 s THR 89 N -0.80 3.32 0.24 5.04 -4.23 -1.26 -3.64 115.64 114.31 2kg2 s THR 89 Ca -0.07 0.44 -0.06 0.00 -1.18 0.00 0.00 61.69 60.82 2kg2 s THR 89 Cb -0.01 -2.93 0.21 0.00 1.34 0.00 0.00 72.50 71.10 2kg2 s THR 89 CO 0.07 -0.55 1.86 -0.74 -0.54 0.00 0.00 174.62 174.72 2kg2 h HIS 90 N -1.03 1.00 0.11 3.99 2.76 -1.93 0.90 115.15 120.95 2kg2 h HIS 90 Ca -0.44 0.03 -0.01 0.00 -2.20 0.00 0.00 60.37 57.75 2kg2 h HIS 90 Cb 1.23 -0.32 0.00 0.00 1.55 0.00 0.00 27.41 29.87 2kg2 h HIS 90 CO 0.58 0.53 -0.05 0.22 -1.30 0.00 0.00 177.93 177.90 2kg2 h ASP 91 N 1.00 -0.13 0.21 3.26 1.82 -2.00 0.26 116.42 120.84 2kg2 h ASP 91 Ca 0.36 -0.02 -0.16 0.00 -0.39 0.00 0.00 57.03 56.83 2kg2 h ASP 91 Cb 0.12 0.03 -0.01 0.00 0.68 0.00 0.00 39.33 40.15 2kg2 h ASP 91 CO -0.15 -0.07 -0.62 1.56 -1.61 0.00 0.00 179.24 178.35 2kg2 h GLN 92 N -0.17 0.40 -0.05 0.28 7.50 -1.90 -3.15 115.11 118.01 2kg2 h GLN 92 Ca -0.02 -0.28 -0.16 0.00 0.50 0.00 0.00 58.65 58.69 2kg2 h GLN 92 Cb 0.14 0.04 -0.01 0.00 0.05 0.00 0.00 27.48 27.70 2kg2 h GLN 92 CO 0.03 0.89 -0.69 0.00 -1.50 0.00 0.00 178.83 177.56 2kg2 h ALA 93 N 1.04 0.73 -0.45 3.87 0.00 -0.54 -2.95 119.26 120.97 2kg2 h ALA 93 Ca -0.01 -0.60 0.08 0.00 0.00 0.00 0.00 54.91 54.39 2kg2 h ALA 93 Cb 1.15 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 18.79 2kg2 h ALA 93 CO 0.11 0.78 0.00 0.00 0.00 0.00 0.00 179.25 180.14 2kg2 h ARG 94 N 0.17 0.11 -0.97 0.00 2.47 -0.44 0.12 114.38 115.83 2kg2 h ARG 94 Ca -0.02 -0.01 -0.06 0.00 -1.26 0.00 0.00 59.98 58.63 2kg2 h ARG 94 Cb 1.24 -0.02 -0.04 0.00 -1.65 0.00 0.00 29.97 29.50 2kg2 h ARG 94 CO 0.11 0.07 0.08 0.36 0.56 0.00 0.00 179.97 181.15 2kg2 n LYS 95 N -5.21 1.40 0.00 0.04 2.85 -1.12 -0.25 118.16 115.87 2kg2 n LYS 95 Ca 0.04 -0.57 0.00 0.00 -1.05 0.00 0.00 58.31 56.73 2kg2 n LYS 95 Cb 0.24 -1.36 0.00 0.00 -0.65 0.00 0.00 35.03 33.26 2kg2 n LYS 95 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 177.40 177.89 2kg2 n ARG 96 N 0.17 1.86 -0.05 -1.58 5.12 0.13 -4.45 116.66 117.86 2kg2 n ARG 96 Ca 0.09 0.00 -0.03 0.00 -1.93 0.00 0.00 57.85 55.98 2kg2 n ARG 96 Cb 0.62 -0.71 -0.11 0.00 -1.16 0.00 0.00 32.46 31.10 2kg2 n ARG 96 CO 0.00 0.00 0.00 1.47 -1.93 0.00 0.00 177.63 177.17 2kg2 n LEU 97 N -1.08 0.00 -0.69 0.55 -0.00 0.19 -4.52 117.00 111.44 2kg2 n LEU 97 Ca 0.00 0.00 0.07 0.00 -0.00 0.00 0.00 56.01 56.08 2kg2 n LEU 97 Cb 0.19 0.25 0.20 0.00 -0.00 0.00 0.00 43.42 44.07 2kg2 n LEU 97 CO 0.00 0.25 0.66 1.07 -0.00 0.00 0.00 177.39 179.37 2kg2 n THR 98 N -2.38 1.84 -0.88 1.47 5.66 0.66 -3.96 114.28 116.69 2kg2 n THR 98 Ca -0.17 -1.64 -0.30 0.00 -3.05 0.00 0.00 64.05 58.89 2kg2 n THR 98 Cb 0.80 -0.01 0.18 0.00 -1.55 0.00 0.00 70.33 69.75 2kg2 n THR 98 CO 0.00 0.00 0.00 -1.59 -3.05 0.00 0.00 175.07 170.43 2kg2 s LYS 99 N -2.25 0.52 0.00 1.09 -2.85 -1.20 -4.82 119.74 110.23 2kg2 s LYS 99 Ca 0.34 1.01 0.00 0.00 -1.00 0.00 0.00 55.97 56.32 2kg2 s LYS 99 Cb 0.26 -1.71 0.00 0.00 -2.06 0.00 0.00 37.83 34.32 2kg2 s LYS 99 CO 0.09 -2.80 0.66 2.89 0.10 0.00 0.00 175.35 176.30 2kg2 n ARG 100 N -4.29 0.77 -0.14 1.78 1.85 -1.26 -4.64 116.66 110.72 2kg2 n ARG 100 Ca 0.07 -0.87 -0.08 0.00 -1.00 0.00 0.00 57.85 55.97 2kg2 n ARG 100 Cb 0.54 -0.93 0.00 0.00 -1.05 0.00 0.00 32.46 31.03 2kg2 n ARG 100 CO 0.00 0.00 0.00 0.77 -0.01 0.00 0.00 177.63 178.39 2kg2 h SER 101 N 0.00 0.52 -0.47 2.89 0.02 -1.93 -3.45 113.55 111.14 2kg2 h SER 101 Ca 0.00 -0.06 -0.57 0.00 -0.84 0.00 0.00 61.79 60.32 2kg2 h SER 101 Cb 0.31 -0.13 -0.03 0.00 0.14 0.00 0.00 62.40 62.69 2kg2 h SER 101 CO 0.00 0.43 -0.24 -1.61 -1.14 0.00 0.00 176.83 174.27 2kg2 s GLU 102 N -5.97 2.23 0.18 3.45 8.01 -1.26 -5.09 118.70 120.24 2kg2 s GLU 102 Ca -0.13 -1.99 0.00 0.00 0.01 0.00 0.00 54.97 52.85 2kg2 s GLU 102 Cb 0.11 -2.20 0.00 0.00 -4.31 0.00 0.00 34.13 27.73 2kg2 s GLU 102 CO 0.74 -0.75 0.00 -0.85 0.01 0.00 0.00 175.26 174.41 2kg2 n GLU 103 N -1.93 0.00 -3.48 1.61 0.28 -1.26 -4.97 120.64 110.90 2kg2 n GLU 103 Ca 0.02 0.00 -0.37 0.00 -0.16 0.00 0.00 57.16 56.65 2kg2 n GLU 103 Cb 0.64 -0.15 -0.08 0.00 1.43 0.00 0.00 31.44 33.28 2kg2 n GLU 103 CO 0.00 0.00 0.00 0.08 -0.16 0.00 0.00 177.13 177.05 2kg2 s VAL 104 N -1.78 5.26 0.12 3.84 1.01 -1.26 -1.82 120.40 125.76 2kg2 s VAL 104 Ca 0.00 0.56 0.07 0.00 0.00 0.00 0.00 61.98 62.61 2kg2 s VAL 104 Cb 0.00 -3.66 -0.04 0.00 0.00 0.00 0.00 36.38 32.68 2kg2 s VAL 104 CO 0.00 0.30 -0.17 0.68 0.00 0.00 0.00 175.10 175.91 2kg2 s VAL 105 N 1.09 1.56 -0.18 2.92 -7.23 0.11 -4.99 120.40 113.68 2kg2 s VAL 105 Ca 0.16 -1.68 0.01 0.00 -1.81 0.00 0.00 61.98 58.65 2kg2 s VAL 105 Cb -0.14 -1.58 0.04 0.00 0.56 0.00 0.00 36.38 35.25 2kg2 s VAL 105 CO 0.06 -0.27 -0.12 -0.13 -0.31 0.00 0.00 175.10 174.34 2kg2 s ARG 106 N -2.39 2.11 0.08 4.82 0.52 -1.26 -0.81 118.95 122.01 2kg2 s ARG 106 Ca 0.09 -0.74 0.08 0.00 -0.52 0.00 0.00 55.73 54.64 2kg2 s ARG 106 Cb -0.07 -2.30 -0.04 0.00 0.52 0.00 0.00 34.95 33.06 2kg2 s ARG 106 CO 0.04 -0.36 -0.17 -0.51 0.02 0.00 0.00 175.30 174.32 2kg2 s LEU 107 N 1.43 2.69 -0.21 2.53 2.01 0.83 0.09 118.68 128.05 2kg2 s LEU 107 Ca 0.01 -0.48 -0.03 0.00 0.01 0.00 0.00 54.13 53.64 2kg2 s LEU 107 Cb -0.15 -1.56 -0.01 0.00 0.01 0.00 0.00 46.19 44.48 2kg2 s LEU 107 CO -0.09 0.22 -0.05 -0.76 1.01 0.00 0.00 176.35 176.68 2kg2 s LEU 108 N -1.80 2.90 0.08 1.79 1.02 0.12 0.10 118.68 122.89 2kg2 s LEU 108 Ca 0.17 -0.37 0.09 0.00 0.02 0.00 0.00 54.13 54.03 2kg2 s LEU 108 Cb -0.11 -1.73 -0.04 0.00 0.02 0.00 0.00 46.19 44.34 2kg2 s LEU 108 CO 0.08 0.01 -0.20 0.68 0.02 0.00 0.00 176.35 176.93 2kg2 s VAL 109 N 1.31 2.65 -0.13 -1.59 -7.23 -0.18 -0.21 120.40 115.02 2kg2 s VAL 109 Ca 0.04 -1.40 0.02 0.00 -1.81 0.00 0.00 61.98 58.83 2kg2 s VAL 109 Cb -0.14 -2.15 -0.00 0.00 0.56 0.00 0.00 36.38 34.64 2kg2 s VAL 109 CO -0.02 0.23 -0.19 0.42 -0.31 0.00 0.00 175.10 175.23 2kg2 s THR 110 N -1.00 2.42 -0.64 5.32 -4.23 0.84 -0.63 115.64 117.72 2kg2 s THR 110 Ca 0.15 -0.87 -0.17 0.00 -1.18 0.00 0.00 61.69 59.63 2kg2 s THR 110 Cb -0.10 -1.99 0.14 0.00 1.34 0.00 0.00 72.50 71.89 2kg2 s THR 110 CO 0.07 0.54 0.67 -0.13 -0.54 0.00 0.00 174.62 175.22 2kg2 s ARG 111 N 0.62 3.18 -0.06 3.99 0.52 -0.09 -2.48 118.95 124.64 2kg2 s ARG 111 Ca -0.10 -1.74 -0.21 0.00 -0.52 0.00 0.00 55.73 53.16 2kg2 s ARG 111 Cb -0.16 -4.36 -0.31 0.00 0.52 0.00 0.00 34.95 30.65 2kg2 s ARG 111 CO 0.03 -1.43 0.84 1.96 0.02 0.00 0.00 175.30 176.72 2kg2 h GLN 112 N 8.75 0.28 0.00 3.54 1.08 -1.87 -3.17 115.11 123.73 2kg2 h GLN 112 Ca -0.18 -0.49 -0.00 0.00 -1.45 0.00 0.00 58.65 56.53 2kg2 h GLN 112 Cb 1.08 0.18 -0.00 0.00 -0.05 0.00 0.00 27.48 28.68 2kg2 h GLN 112 CO 1.01 1.23 -0.46 0.45 -0.95 0.00 0.00 178.83 180.11 2kg2 n SER 113 N -4.11 0.01 -2.40 1.46 2.88 -1.26 -4.77 113.62 105.43 2kg2 n SER 113 Ca -0.16 -1.90 -0.14 0.00 -1.33 0.00 0.00 58.87 55.34 2kg2 n SER 113 Cb 0.83 -0.18 0.03 0.00 -0.75 0.00 0.00 64.21 64.14 2kg2 n SER 113 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 2kg2 n LEU 114 N 0.01 3.40 0.21 2.46 7.99 -1.26 -4.79 117.00 125.01 2kg2 n LEU 114 Ca 0.00 -4.02 0.10 0.00 -0.01 0.00 0.00 56.01 52.08 2kg2 n LEU 114 Cb 0.69 0.02 0.31 0.00 -0.11 0.00 0.00 43.42 44.32 2kg2 n LEU 114 CO -0.00 1.65 0.76 -0.61 -1.51 0.00 0.00 177.39 177.68 2kg2 h GLN 115 N 2.41 0.00 -1.48 3.23 5.75 -1.86 -3.46 115.11 119.70 2kg2 h GLN 115 Ca 0.14 0.00 0.18 0.00 -0.15 0.00 0.00 58.65 58.82 2kg2 h GLN 115 Cb 1.38 0.00 -0.05 0.00 1.07 0.00 0.00 27.48 29.88 2kg2 h GLN 115 CO 0.52 0.18 -0.28 1.63 -2.65 0.00 0.00 178.83 178.22 2kg2 n LYS 116 N -3.20 -1.35 -3.90 1.69 4.01 -1.26 -5.04 118.16 109.10 2kg2 n LYS 116 Ca 0.02 0.92 -0.09 0.00 -0.51 0.00 0.00 58.31 58.65 2kg2 n LYS 116 Cb 0.51 -1.64 -0.06 0.00 -0.51 0.00 0.00 35.03 33.33 2kg2 n LYS 116 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 2kg2 s ALA 117 N -1.82 -0.26 -0.46 7.82 0.00 -1.26 -4.99 121.76 120.78 2kg2 s ALA 117 Ca 0.00 -0.70 -0.07 0.00 0.00 0.00 0.00 51.96 51.19 2kg2 s ALA 117 Cb 0.00 0.85 0.01 0.00 0.00 0.00 0.00 23.12 23.98 2kg2 s ALA 117 CO 0.00 -0.69 0.52 0.28 0.00 0.00 0.00 175.76 175.87 2kg2 n VAL 118 N -0.25 -8.85 1.51 0.00 0.31 -1.26 -4.91 118.33 104.88 2kg2 n VAL 118 Ca -0.08 0.29 0.12 0.00 -0.01 0.00 0.00 64.34 64.66 2kg2 n VAL 118 Cb 0.63 -6.46 0.51 0.00 -0.91 0.00 0.00 33.84 27.61 2kg2 n VAL 118 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2kg2 n GLN 119 N -0.93 1.52 -1.56 5.55 1.13 -1.26 -4.61 117.38 117.22 2kg2 n GLN 119 Ca 0.05 -0.77 -0.42 0.00 -1.94 0.00 0.00 57.00 53.92 2kg2 n GLN 119 Cb 0.43 -1.42 -0.03 0.00 0.11 0.00 0.00 30.24 29.34 2kg2 n GLN 119 CO 0.00 0.00 0.00 1.04 -1.44 0.00 0.00 177.06 176.66 2kg2 n GLN 120 N -0.04 2.27 0.00 -1.09 1.13 -1.26 -3.84 117.38 114.55 2kg2 n GLN 120 Ca 0.18 -2.33 0.00 0.00 -1.94 0.00 0.00 57.00 52.91 2kg2 n GLN 120 Cb 0.27 -3.17 0.00 0.00 0.11 0.00 0.00 30.24 27.45 2kg2 n GLN 120 CO 0.00 0.00 0.00 0.45 -1.44 0.00 0.00 177.06 176.07 2kg2 n SER 121 N 7.17 0.84 -2.95 1.08 2.88 -1.26 -5.07 113.62 116.32 2kg2 n SER 121 Ca 0.51 -1.38 -0.08 0.00 -1.33 0.00 0.00 58.87 56.58 2kg2 n SER 121 Cb 0.40 0.00 0.02 0.00 -0.75 0.00 0.00 64.21 63.89 2kg2 n SER 121 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2kg2 s MET 122 N -0.38 2.19 -0.70 -1.46 0.23 -1.25 -5.04 119.30 112.89 2kg2 s MET 122 Ca 0.00 -1.41 -0.03 0.00 -1.03 0.00 0.00 55.69 53.22 2kg2 s MET 122 Cb 0.00 0.61 0.00 0.00 -1.53 0.00 0.00 34.83 33.92 2kg2 s MET 122 CO 0.00 -1.03 0.67 -0.11 -2.03 0.00 0.00 175.02 172.53 2kg2 n LEU 123 N -0.54 -6.36 0.00 0.18 7.94 -1.26 -5.10 117.00 111.85 2kg2 n LEU 123 Ca -0.08 -0.08 0.00 0.00 -1.11 0.00 0.00 56.01 54.74 2kg2 n LEU 123 Cb 0.60 -3.12 0.00 0.00 0.53 0.00 0.00 43.42 41.43 2kg2 n LEU 123 CO 0.26 -1.12 0.00 -1.20 -1.11 0.00 0.00 177.39 174.22