#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 2.49 0.50 1.61 1.04 -1.26 -5.15 113.70 112.94 2kg2 s SER 2 Ca 0.00 -1.18 -0.03 0.00 0.48 0.00 0.00 55.95 55.22 2kg2 s SER 2 Cb 0.00 -0.12 -0.01 0.00 0.10 0.00 0.00 66.02 66.00 2kg2 s SER 2 CO 0.00 -0.37 0.77 -0.72 0.98 0.00 0.00 173.24 173.90 2kg2 s TYR 3 N -3.12 3.31 -0.29 5.02 1.13 -1.26 -5.08 117.35 117.08 2kg2 s TYR 3 Ca 0.28 0.49 0.02 0.00 -1.41 0.00 0.00 57.07 56.45 2kg2 s TYR 3 Cb 0.04 -2.43 0.07 0.00 -1.10 0.00 0.00 41.96 38.53 2kg2 s TYR 3 CO 0.10 -0.48 -0.05 -1.50 -2.51 0.00 0.00 175.55 171.11 2kg2 s ILE 4 N -2.73 2.37 1.06 -3.49 1.10 -1.26 -5.12 121.20 113.14 2kg2 s ILE 4 Ca 0.50 -1.73 -0.14 0.00 -0.51 0.00 0.00 60.65 58.77 2kg2 s ILE 4 Cb -0.10 -2.46 0.22 0.00 0.15 0.00 0.00 42.46 40.27 2kg2 s ILE 4 CO 0.42 -0.16 1.09 -2.16 -2.11 0.00 0.00 174.94 172.01 2kg2 s PRO 5 N 1.09 -0.08 -0.31 3.50 0.04 -1.26 -4.91 135.00 133.08 2kg2 s PRO 5 Ca -0.04 0.38 -0.02 0.00 0.04 0.00 0.00 61.00 61.36 2kg2 s PRO 5 Cb -0.20 -1.69 0.16 0.00 0.04 0.00 0.00 34.50 32.81 2kg2 s PRO 5 CO -0.05 -3.04 2.21 0.41 0.04 0.00 0.00 177.00 176.57 2kg2 n GLY 6 N -0.95 4.01 3.67 0.56 0.00 -1.26 -4.92 105.19 106.30 2kg2 n GLY 6 Ca 0.07 -1.17 -0.43 0.00 0.00 0.00 0.00 46.02 44.49 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 -1.58 4.28 0.00 1.61 0.74 -1.26 -4.89 119.66 118.56 2kg2 s GLN 7 Ca 0.35 1.71 0.00 0.00 0.05 0.00 0.00 55.36 57.47 2kg2 s GLN 7 Cb 0.25 -3.68 0.00 0.00 1.10 0.00 0.00 33.01 30.69 2kg2 s GLN 7 CO -0.04 -0.60 0.00 -0.35 -0.55 0.00 0.00 175.29 173.74 2kg2 n PRO 8 N 6.00 0.00 0.08 1.67 -0.04 -1.25 -5.04 135.00 136.41 2kg2 n PRO 8 Ca 0.13 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.59 2kg2 n PRO 8 Cb 0.45 -0.03 0.00 0.00 -0.04 0.00 0.00 33.50 33.88 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 0.04 0.12 0.52 0.24 -1.26 -4.92 118.33 113.07 2kg2 n VAL 9 Ca 0.00 0.01 0.02 0.00 -2.04 0.00 0.00 64.34 62.33 2kg2 n VAL 9 Cb 0.00 -0.57 -0.00 0.00 -1.47 0.00 0.00 33.84 31.80 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 0.85 -3.52 3.34 1.03 -1.96 -3.43 112.91 109.21 2kg2 h THR 10 Ca 0.00 -2.25 -0.62 0.00 -0.01 0.00 0.00 66.41 63.53 2kg2 h THR 10 Cb 0.03 2.38 -0.15 0.00 -1.07 0.00 0.00 68.15 69.34 2kg2 h THR 10 CO 0.00 0.49 -0.52 0.00 -0.01 0.00 0.00 175.52 175.47 2kg2 s ALA 11 N -2.94 3.54 -0.48 0.00 0.00 -1.26 -3.61 121.76 117.01 2kg2 s ALA 11 Ca 0.03 -0.87 -0.16 0.00 0.00 0.00 0.00 51.96 50.95 2kg2 s ALA 11 Cb 0.08 -2.23 0.07 0.00 0.00 0.00 0.00 23.12 21.04 2kg2 s ALA 11 CO 0.76 -0.14 0.45 0.08 0.00 0.00 0.00 175.76 176.91 2kg2 s VAL 12 N 0.95 5.15 -0.17 0.00 1.01 -1.26 -3.85 120.40 122.23 2kg2 s VAL 12 Ca 0.07 -0.90 -0.09 0.00 0.00 0.00 0.00 61.98 61.05 2kg2 s VAL 12 Cb -0.13 -4.16 -0.05 0.00 0.00 0.00 0.00 36.38 32.04 2kg2 s VAL 12 CO 0.03 -0.62 0.15 0.54 0.00 0.00 0.00 175.10 175.20 2kg2 s VAL 13 N 1.88 5.43 0.03 2.92 0.11 -1.26 -1.22 120.40 128.30 2kg2 s VAL 13 Ca 0.07 0.23 -0.11 0.00 -2.93 0.00 0.00 61.98 59.24 2kg2 s VAL 13 Cb -0.23 -3.46 0.01 0.00 -1.53 0.00 0.00 36.38 31.17 2kg2 s VAL 13 CO 0.08 0.50 0.22 0.00 -3.33 0.00 0.00 175.10 172.58 2kg2 s GLN 14 N -0.14 0.70 0.16 1.54 1.03 0.07 -4.77 119.66 118.25 2kg2 s GLN 14 Ca 0.11 -0.55 -0.09 0.00 0.04 0.00 0.00 55.36 54.87 2kg2 s GLN 14 Cb -0.12 0.30 -0.06 0.00 0.03 0.00 0.00 33.01 33.16 2kg2 s GLN 14 CO 0.01 -0.21 0.47 -0.98 -2.54 0.00 0.00 175.29 172.04 2kg2 s ARG 15 N -2.38 3.77 0.15 9.60 1.04 -1.26 -0.62 118.95 129.25 2kg2 s ARG 15 Ca -0.06 0.19 0.06 0.00 -1.04 0.00 0.00 55.73 54.87 2kg2 s ARG 15 Cb -0.02 -2.81 -0.04 0.00 -2.04 0.00 0.00 34.95 30.04 2kg2 s ARG 15 CO -0.03 0.43 -0.13 0.08 -0.04 0.00 0.00 175.30 175.61 2kg2 s VAL 16 N -1.64 1.40 -0.26 4.99 1.01 0.15 -4.78 120.40 121.28 2kg2 s VAL 16 Ca 0.41 -1.92 -0.01 0.00 0.00 0.00 0.00 61.98 60.46 2kg2 s VAL 16 Cb -0.12 -1.74 0.14 0.00 0.00 0.00 0.00 36.38 34.65 2kg2 s VAL 16 CO 0.21 -0.54 0.36 -0.70 0.00 0.00 0.00 175.10 174.43 2kg2 s GLU 17 N -3.17 0.34 -0.15 2.72 2.12 -1.25 -0.05 118.70 119.27 2kg2 s GLU 17 Ca 0.14 0.32 -0.15 0.00 0.36 0.00 0.00 54.97 55.64 2kg2 s GLU 17 Cb -0.02 -0.54 -0.04 0.00 0.26 0.00 0.00 34.13 33.79 2kg2 s GLU 17 CO 0.03 -0.79 0.36 0.42 -0.54 0.00 0.00 175.26 174.74 2kg2 s ILE 18 N 2.50 5.26 -0.09 -3.70 1.09 -0.24 -4.57 121.20 121.45 2kg2 s ILE 18 Ca 0.11 0.69 -0.05 0.00 -1.10 0.00 0.00 60.65 60.30 2kg2 s ILE 18 Cb -0.15 -3.69 -0.04 0.00 -1.06 0.00 0.00 42.46 37.52 2kg2 s ILE 18 CO -0.21 0.37 0.12 -1.00 -0.10 0.00 0.00 174.94 174.11 2kg2 s HIS 19 N 0.51 3.49 -0.24 3.97 3.76 -1.26 -0.94 115.29 124.58 2kg2 s HIS 19 Ca 0.20 0.42 -0.21 0.00 -0.15 0.00 0.00 55.06 55.32 2kg2 s HIS 19 Cb -0.14 -1.88 -0.09 0.00 1.11 0.00 0.00 32.58 31.58 2kg2 s HIS 19 CO 0.06 0.67 0.97 0.36 -0.85 0.00 0.00 174.74 175.94 2kg2 n LYS 20 N 1.82 0.00 -4.03 1.40 2.85 0.20 -4.75 118.16 115.65 2kg2 n LYS 20 Ca -0.18 0.00 -0.34 0.00 -1.05 0.00 0.00 58.31 56.73 2kg2 n LYS 20 Cb 0.54 -0.72 -0.14 0.00 -0.65 0.00 0.00 35.03 34.06 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 2.55 2.73 -0.38 -5.58 2.96 -1.16 -5.03 118.68 114.77 2kg2 s LEU 21 Ca 0.56 -0.43 -0.16 0.00 -0.22 0.00 0.00 54.13 53.88 2kg2 s LEU 21 Cb -0.72 -1.68 0.01 0.00 0.50 0.00 0.00 46.19 44.30 2kg2 s LEU 21 CO 0.33 0.00 0.36 -0.13 -1.32 0.00 0.00 176.35 175.60 2kg2 s ARG 22 N 1.33 3.28 -0.34 1.98 3.00 -1.26 -0.61 118.95 126.33 2kg2 s ARG 22 Ca 0.04 -0.68 -0.02 0.00 0.00 0.00 0.00 55.73 55.07 2kg2 s ARG 22 Cb -0.14 -3.89 0.07 0.00 0.00 0.00 0.00 34.95 30.99 2kg2 s ARG 22 CO -0.04 -0.67 0.07 -0.65 0.00 0.00 0.00 175.30 174.01 2kg2 s GLN 23 N 1.96 2.24 5.74 3.54 -1.52 -0.44 -4.98 119.66 126.19 2kg2 s GLN 23 Ca 0.10 -1.47 0.00 0.00 -1.95 0.00 0.00 55.36 52.03 2kg2 s GLN 23 Cb -0.17 -3.32 0.00 0.00 -0.22 0.00 0.00 33.01 29.30 2kg2 s GLN 23 CO 0.12 -0.78 0.00 0.41 -0.25 0.00 0.00 175.29 174.79 2kg2 n GLY 24 N 4.60 1.26 0.57 3.09 0.00 -1.26 -1.01 105.19 112.44 2kg2 n GLY 24 Ca -0.09 0.33 0.07 0.00 0.00 0.00 0.00 46.02 46.34 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 2.59 -4.47 1.61 1.02 -1.26 -4.99 120.64 115.14 2kg2 n GLU 25 Ca 0.00 -2.47 -0.22 0.00 -0.02 0.00 0.00 57.16 54.45 2kg2 n GLU 25 Cb 0.00 -1.56 -0.11 0.00 -0.02 0.00 0.00 31.44 29.76 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 -1.82 2.67 -0.17 1.62 0.01 -0.18 -5.12 114.94 111.96 2kg2 s ASN 26 Ca 0.31 -1.34 0.01 0.00 -0.71 0.00 0.00 52.86 51.13 2kg2 s ASN 26 Cb 0.24 -0.15 0.03 0.00 0.41 0.00 0.00 41.25 41.78 2kg2 s ASN 26 CO 0.08 -0.53 -0.15 -0.22 -1.51 0.00 0.00 177.10 174.77 2kg2 s LEU 27 N -3.51 2.02 0.18 0.60 1.98 -1.26 -1.33 118.68 117.37 2kg2 s LEU 27 Ca 0.35 -0.66 0.07 0.00 -2.89 0.00 0.00 54.13 51.00 2kg2 s LEU 27 Cb 0.08 -1.30 -0.04 0.00 0.66 0.00 0.00 46.19 45.58 2kg2 s LEU 27 CO 0.15 -0.06 -0.15 -0.63 -1.89 0.00 0.00 176.35 173.77 2kg2 s ILE 28 N 1.39 1.67 -2.12 6.68 1.01 0.22 -3.90 121.20 126.15 2kg2 s ILE 28 Ca 0.03 -2.07 0.29 0.00 0.00 0.00 0.00 60.65 58.91 2kg2 s ILE 28 Cb -0.14 -1.91 0.59 0.00 0.01 0.00 0.00 42.46 41.01 2kg2 s ILE 28 CO -0.11 -0.51 1.87 0.18 0.00 0.00 0.00 174.94 176.37 2kg2 n LEU 29 N -0.08 0.87 0.00 2.97 4.32 -1.25 -2.98 117.00 120.84 2kg2 n LEU 29 Ca -0.10 -0.24 0.00 0.00 -0.02 0.00 0.00 56.01 55.64 2kg2 n LEU 29 Cb 0.59 -0.05 0.00 0.00 -1.62 0.00 0.00 43.42 42.34 2kg2 n LEU 29 CO 0.32 0.15 0.00 0.61 -1.22 0.00 0.00 177.39 177.25 2kg2 n GLY 30 N 1.17 2.19 4.00 -0.72 0.00 -1.26 -3.83 105.19 106.73 2kg2 n GLY 30 Ca 0.19 -0.42 -0.20 0.00 0.00 0.00 0.00 46.02 45.59 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 -0.64 2.57 0.20 1.61 -0.71 -1.26 -2.84 117.98 116.91 2kg2 s PHE 31 Ca 0.00 -0.26 -0.00 0.00 -1.04 0.00 0.00 56.93 55.62 2kg2 s PHE 31 Cb 0.00 -2.57 -0.04 0.00 -1.21 0.00 0.00 43.02 39.20 2kg2 s PHE 31 CO 0.00 -0.80 0.11 -1.12 -1.34 0.00 0.00 175.22 172.07 2kg2 s SER 32 N -4.45 0.42 0.33 1.98 0.01 0.13 -4.76 113.70 107.36 2kg2 s SER 32 Ca 0.58 -1.36 0.04 0.00 1.31 0.00 0.00 55.95 56.53 2kg2 s SER 32 Cb -0.09 0.32 -0.07 0.00 0.21 0.00 0.00 66.02 66.39 2kg2 s SER 32 CO 0.37 -0.79 0.04 0.27 0.41 0.00 0.00 173.24 173.54 2kg2 s ILE 33 N -4.05 1.34 -0.06 1.44 -4.36 -1.26 -1.16 121.20 113.09 2kg2 s ILE 33 Ca 0.36 -2.01 0.10 0.00 -0.26 0.00 0.00 60.65 58.84 2kg2 s ILE 33 Cb 0.07 -2.79 -0.15 0.00 1.25 0.00 0.00 42.46 40.85 2kg2 s ILE 33 CO 0.11 -0.03 0.14 0.61 0.24 0.00 0.00 174.94 176.01 2kg2 n GLY 34 N -0.71 -0.50 0.00 6.27 0.00 0.31 -4.56 105.19 105.99 2kg2 n GLY 34 Ca -0.03 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 45.77 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 2.11 3.05 0.00 -0.02 0.00 -1.26 -4.91 105.19 104.16 2kg2 n GLY 35 Ca -0.09 -2.03 0.00 0.00 0.00 0.00 0.00 46.02 43.91 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 -1.02 1.27 0.27 -0.02 0.00 -1.22 -3.89 105.19 100.58 2kg2 n GLY 36 Ca 0.00 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.16 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 0.50 0.00 -0.61 -2.65 -1.82 -1.29 117.51 111.64 2kg2 h ILE 37 Ca 0.00 -0.49 0.00 0.00 1.03 0.00 0.00 64.86 65.40 2kg2 h ILE 37 Cb 0.00 1.33 0.00 0.00 -2.05 0.00 0.00 36.82 36.10 2kg2 h ILE 37 CO 0.00 0.10 0.00 -0.78 0.03 0.00 0.00 178.15 177.50 2kg2 h ASP 38 N 0.00 0.00 -1.72 2.16 3.58 -1.92 -3.44 116.42 115.08 2kg2 h ASP 38 Ca -0.00 0.00 -0.47 0.00 0.42 0.00 0.00 57.03 56.98 2kg2 h ASP 38 Cb 0.32 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 41.35 2kg2 h ASP 38 CO 0.01 0.00 -0.39 -1.10 -2.88 0.00 0.00 179.24 174.89 2kg2 s GLN 39 N -3.43 2.79 -0.24 0.28 -1.52 -0.49 -5.03 119.66 112.02 2kg2 s GLN 39 Ca 0.04 -1.28 -0.07 0.00 -1.95 0.00 0.00 55.36 52.10 2kg2 s GLN 39 Cb 0.09 -2.57 -0.03 0.00 -0.22 0.00 0.00 33.01 30.28 2kg2 s GLN 39 CO 0.52 -0.02 0.06 0.34 -0.25 0.00 0.00 175.29 175.94 2kg2 s ASP 40 N -4.11 5.10 0.53 5.90 -1.08 -1.26 -4.90 116.67 116.85 2kg2 s ASP 40 Ca 0.45 -0.19 0.21 0.00 -0.52 0.00 0.00 52.55 52.50 2kg2 s ASP 40 Cb -0.07 -1.91 1.34 0.00 -1.46 0.00 0.00 42.92 40.82 2kg2 s ASP 40 CO 0.29 -0.01 2.07 1.55 0.52 0.00 0.00 175.17 179.59 2kg2 h PRO 41 N 8.04 0.00 0.00 4.34 0.13 -1.87 -1.59 132.00 141.05 2kg2 h PRO 41 Ca -0.38 -0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.71 2kg2 h PRO 41 Cb 1.17 -0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.30 2kg2 h PRO 41 CO 0.59 0.00 -0.21 0.77 -0.23 0.00 0.00 178.00 178.92 2kg2 h SER 42 N 0.00 0.00 -0.13 1.44 0.02 -1.85 -2.43 113.55 110.60 2kg2 h SER 42 Ca 0.13 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.08 2kg2 h SER 42 Cb 0.53 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.07 2kg2 h SER 42 CO -0.00 0.21 0.00 0.00 -1.14 0.00 0.00 176.83 175.90 2kg2 n GLN 43 N -3.89 2.76 -4.07 3.45 10.64 -0.65 -4.88 117.38 120.74 2kg2 n GLN 43 Ca -0.02 -1.90 -0.33 0.00 -1.83 0.00 0.00 57.00 52.93 2kg2 n GLN 43 Cb 0.30 -1.21 -0.07 0.00 -0.86 0.00 0.00 30.24 28.41 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 -1.29 5.75 0.11 2.61 -0.87 -0.89 -4.98 114.94 115.38 2kg2 s ASN 44 Ca 0.14 0.15 -0.16 0.00 -1.57 0.00 0.00 52.86 51.43 2kg2 s ASN 44 Cb 0.10 -1.66 -0.04 0.00 -0.02 0.00 0.00 41.25 39.63 2kg2 s ASN 44 CO 0.06 0.26 1.55 1.55 -2.57 0.00 0.00 177.10 177.95 2kg2 h PRO 45 N 3.97 0.63 -0.29 -0.60 0.13 -1.92 -1.85 132.00 132.08 2kg2 h PRO 45 Ca -0.49 -0.21 0.00 0.00 -0.87 0.00 0.00 66.00 64.43 2kg2 h PRO 45 Cb 1.18 -0.05 0.00 0.00 0.13 0.00 0.00 31.00 32.26 2kg2 h PRO 45 CO 0.64 0.76 0.00 1.19 -0.23 0.00 0.00 178.00 180.35 2kg2 n PHE 46 N -4.48 0.64 -0.07 1.56 3.72 -1.26 -4.23 117.46 113.33 2kg2 n PHE 46 Ca -0.02 -0.67 0.00 0.00 -0.05 0.00 0.00 57.45 56.71 2kg2 n PHE 46 Cb 0.29 -0.15 0.00 0.00 -0.94 0.00 0.00 39.48 38.67 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 -0.01 0.57 0.00 4.37 2.88 -1.18 -4.72 113.62 115.53 2kg2 n SER 47 Ca 0.15 -0.80 0.08 0.00 -1.33 0.00 0.00 58.87 56.97 2kg2 n SER 47 Cb 0.62 0.32 0.45 0.00 -0.75 0.00 0.00 64.21 64.85 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 -0.32 0.38 0.02 -1.46 0.28 -0.70 -3.00 120.64 115.84 2kg2 n GLU 48 Ca 0.00 0.06 -0.13 0.00 -0.16 0.00 0.00 57.16 56.94 2kg2 n GLU 48 Cb 0.02 -1.50 -0.09 0.00 1.43 0.00 0.00 31.44 31.29 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 -0.08 -1.13 -1.84 3.58 -1.84 -3.47 116.42 111.64 2kg2 h ASP 49 Ca 0.00 -0.47 0.00 0.00 0.42 0.00 0.00 57.03 56.98 2kg2 h ASP 49 Cb 0.07 0.02 0.00 0.00 1.72 0.00 0.00 39.33 41.14 2kg2 h ASP 49 CO 0.00 0.46 0.00 0.29 -2.88 0.00 0.00 179.24 177.11 2kg2 n LYS 50 N -4.88 0.00 -0.37 0.28 5.02 -1.16 -5.02 118.16 112.03 2kg2 n LYS 50 Ca -0.08 0.00 -0.01 0.00 -2.02 0.00 0.00 58.31 56.20 2kg2 n LYS 50 Cb 0.27 0.00 0.12 0.00 -0.02 0.00 0.00 35.03 35.41 2kg2 n LYS 50 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2kg2 n THR 51 N 0.00 1.26 -2.43 -0.18 -2.24 -1.26 -4.75 114.28 104.68 2kg2 n THR 51 Ca 0.00 -0.57 -0.42 0.00 -2.27 0.00 0.00 64.05 60.79 2kg2 n THR 51 Cb 0.00 -0.54 -0.03 0.00 -2.10 0.00 0.00 70.33 67.66 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 -0.14 6.21 0.51 3.42 2.15 -1.26 -4.97 116.67 122.59 2kg2 s ASP 52 Ca 0.20 0.30 -0.01 0.00 0.43 0.00 0.00 52.55 53.47 2kg2 s ASP 52 Cb 0.16 -2.55 0.01 0.00 -0.30 0.00 0.00 42.92 40.24 2kg2 s ASP 52 CO 0.05 -1.64 0.76 -0.54 -0.17 0.00 0.00 175.17 173.63 2kg2 s LYS 53 N 5.34 2.87 0.00 4.34 -0.14 -1.26 -4.87 119.74 126.03 2kg2 s LYS 53 Ca 0.51 -0.44 0.00 0.00 -1.36 0.00 0.00 55.97 54.68 2kg2 s LYS 53 Cb -0.10 -2.46 0.00 0.00 -1.68 0.00 0.00 37.83 33.58 2kg2 s LYS 53 CO 0.26 -0.51 0.00 0.41 -0.76 0.00 0.00 175.35 174.75 2kg2 n GLY 54 N -2.29 4.11 3.67 -3.33 0.00 -1.26 -4.89 105.19 101.21 2kg2 n GLY 54 Ca 0.04 -1.33 -0.43 0.00 0.00 0.00 0.00 46.02 44.30 2kg2 n GLY 54 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2kg2 s ILE 55 N -2.00 4.52 0.14 -0.61 -1.09 -1.25 -3.45 121.20 117.46 2kg2 s ILE 55 Ca 0.00 1.83 0.10 0.00 -2.23 0.00 0.00 60.65 60.34 2kg2 s ILE 55 Cb 0.00 -4.18 -0.04 0.00 -1.58 0.00 0.00 42.46 36.66 2kg2 s ILE 55 CO 0.00 -0.10 -0.23 -0.72 -1.23 0.00 0.00 174.94 172.66 2kg2 s TYR 56 N 2.83 2.08 0.05 3.97 -0.85 -1.25 0.02 117.35 124.20 2kg2 s TYR 56 Ca 0.50 -0.40 -0.29 0.00 -0.52 0.00 0.00 57.07 56.36 2kg2 s TYR 56 Cb -0.19 -1.09 -0.04 0.00 0.38 0.00 0.00 41.96 41.02 2kg2 s TYR 56 CO 0.14 0.34 0.94 0.54 -1.52 0.00 0.00 175.55 175.98 2kg2 s VAL 57 N -1.40 4.71 -0.10 -3.49 0.11 -0.65 -0.53 120.40 119.04 2kg2 s VAL 57 Ca 0.14 1.99 0.13 0.00 -2.93 0.00 0.00 61.98 61.30 2kg2 s VAL 57 Cb -0.09 -4.29 -0.18 0.00 -1.53 0.00 0.00 36.38 30.29 2kg2 s VAL 57 CO 0.07 0.25 0.12 0.35 -3.33 0.00 0.00 175.10 172.56 2kg2 n THR 58 N 3.33 0.67 -3.92 5.04 -2.24 -0.31 -1.19 114.28 115.66 2kg2 n THR 58 Ca 0.03 -0.50 -0.16 0.00 -2.27 0.00 0.00 64.05 61.15 2kg2 n THR 58 Cb 0.50 -0.42 -0.16 0.00 -2.10 0.00 0.00 70.33 68.15 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 -2.51 0.24 -0.02 -0.78 0.52 -1.17 -4.84 118.95 110.39 2kg2 s ARG 59 Ca -0.06 0.06 0.07 0.00 -0.52 0.00 0.00 55.73 55.28 2kg2 s ARG 59 Cb 0.05 -0.41 -0.02 0.00 0.52 0.00 0.00 34.95 35.10 2kg2 s ARG 59 CO 0.56 -0.11 -0.24 0.08 0.02 0.00 0.00 175.30 175.62 2kg2 s VAL 60 N 0.85 2.25 -0.09 3.52 1.01 -1.26 0.22 120.40 126.90 2kg2 s VAL 60 Ca -0.08 -1.08 -0.29 0.00 0.00 0.00 0.00 61.98 60.53 2kg2 s VAL 60 Cb -0.12 -1.81 -0.06 0.00 0.00 0.00 0.00 36.38 34.39 2kg2 s VAL 60 CO -0.02 0.55 1.88 -0.55 0.00 0.00 0.00 175.10 176.96 2kg2 s SER 61 N -0.72 6.28 0.00 3.32 0.15 -1.13 -4.83 113.70 116.76 2kg2 s SER 61 Ca 0.11 2.20 0.19 0.00 0.70 0.00 0.00 55.95 59.15 2kg2 s SER 61 Cb -0.10 -2.53 1.16 0.00 -1.71 0.00 0.00 66.02 62.84 2kg2 s SER 61 CO -0.00 -1.25 1.66 -1.84 1.20 0.00 0.00 173.24 173.00 2kg2 n GLU 62 N 7.73 0.86 -1.20 5.44 0.28 -1.26 -2.48 120.64 130.01 2kg2 n GLU 62 Ca 0.21 0.00 -0.02 0.00 -0.16 0.00 0.00 57.16 57.19 2kg2 n GLU 62 Cb 0.43 -1.35 -0.03 0.00 1.43 0.00 0.00 31.44 31.92 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 0.62 0.71 2.83 -1.84 0.00 -1.26 -5.05 105.19 101.19 2kg2 n GLY 63 Ca 0.15 -0.35 -0.22 0.00 0.00 0.00 0.00 46.02 45.59 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 0.21 3.45 0.23 -0.02 0.00 -1.03 -5.04 105.19 102.99 2kg2 n GLY 64 Ca -0.14 -2.14 0.07 0.00 0.00 0.00 0.00 46.02 43.81 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 0.72 1.61 0.13 -1.84 -2.39 132.00 130.23 2kg2 h PRO 65 Ca -0.28 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.82 2kg2 h PRO 65 Cb 1.02 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.14 2kg2 h PRO 65 CO 0.45 0.16 -0.46 0.00 -0.23 0.00 0.00 178.00 177.92 2kg2 h ALA 66 N 1.84 -1.17 -0.02 -0.56 0.00 -1.83 -0.08 119.26 117.44 2kg2 h ALA 66 Ca -0.00 -0.23 -0.16 0.00 0.00 0.00 0.00 54.91 54.52 2kg2 h ALA 66 Cb 0.30 0.58 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 2kg2 h ALA 66 CO 0.02 -1.18 -0.73 1.05 0.00 0.00 0.00 179.25 178.41 2kg2 h GLU 67 N -1.12 0.15 -0.90 0.00 4.11 -1.61 0.18 114.58 115.39 2kg2 h GLU 67 Ca -0.09 -0.13 0.10 0.00 0.07 0.00 0.00 59.36 59.31 2kg2 h GLU 67 Cb 0.91 0.03 -0.08 0.00 0.50 0.00 0.00 28.75 30.11 2kg2 h GLU 67 CO 0.08 0.81 0.54 0.82 0.07 0.00 0.00 179.01 181.34 2kg2 h ILE 68 N 0.10 0.93 0.12 -1.06 1.08 -1.32 -2.92 117.51 114.44 2kg2 h ILE 68 Ca -0.02 -0.31 -0.01 0.00 -0.39 0.00 0.00 64.86 64.14 2kg2 h ILE 68 Cb 1.29 -0.05 0.00 0.00 -3.07 0.00 0.00 36.82 34.99 2kg2 h ILE 68 CO 0.11 0.16 -0.06 0.00 -0.69 0.00 0.00 178.15 177.67 2kg2 h ALA 69 N 1.49 -0.16 0.00 1.87 0.00 -0.85 -3.48 119.26 118.12 2kg2 h ALA 69 Ca 0.44 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 55.15 2kg2 h ALA 69 Cb 0.39 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.25 2kg2 h ALA 69 CO -0.25 -0.19 0.00 0.41 0.00 0.00 0.00 179.25 179.22 2kg2 n GLY 70 N 1.09 0.00 3.58 0.00 0.00 -0.58 -4.82 105.19 104.46 2kg2 n GLY 70 Ca -0.06 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.56 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 4.20 0.02 0.99 2.96 0.54 -4.90 118.68 122.49 2kg2 s LEU 71 Ca 0.00 0.15 0.06 0.00 -0.22 0.00 0.00 54.13 54.12 2kg2 s LEU 71 Cb 0.00 -2.51 -0.03 0.00 0.50 0.00 0.00 46.19 44.14 2kg2 s LEU 71 CO 0.00 -0.33 -0.16 -1.10 -1.32 0.00 0.00 176.35 173.44 2kg2 s GLN 72 N 2.22 2.21 0.15 1.98 -1.52 -1.26 -3.80 119.66 119.64 2kg2 s GLN 72 Ca 0.17 -0.90 -0.34 0.00 -1.95 0.00 0.00 55.36 52.34 2kg2 s GLN 72 Cb -0.16 -2.25 -0.14 0.00 -0.22 0.00 0.00 33.01 30.24 2kg2 s GLN 72 CO 0.11 0.56 1.57 -0.89 -0.25 0.00 0.00 175.29 176.40 2kg2 n ILE 73 N 1.74 0.02 0.00 1.08 5.41 -1.26 -2.12 119.36 124.22 2kg2 n ILE 73 Ca -0.16 -0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.58 2kg2 n ILE 73 Cb 0.52 -1.50 0.00 0.00 -0.71 0.00 0.00 39.64 37.95 2kg2 n ILE 73 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 2kg2 n GLY 74 N 3.39 0.48 3.71 7.39 0.00 -0.33 -5.03 105.19 114.80 2kg2 n GLY 74 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.24 7.32 -0.33 1.61 1.01 -0.90 -4.81 116.67 118.33 2kg2 s ASP 75 Ca 0.00 1.60 -0.25 0.00 0.71 0.00 0.00 52.55 54.61 2kg2 s ASP 75 Cb 0.00 -2.55 0.01 0.00 1.01 0.00 0.00 42.92 41.39 2kg2 s ASP 75 CO 0.00 -0.23 0.89 -0.54 0.21 0.00 0.00 175.17 175.50 2kg2 s LYS 76 N 0.93 3.94 -0.17 8.23 3.01 -0.06 -1.64 119.74 133.99 2kg2 s LYS 76 Ca 0.50 0.68 -0.24 0.00 -1.01 0.00 0.00 55.97 55.90 2kg2 s LYS 76 Cb -0.21 -3.75 -0.02 0.00 -1.01 0.00 0.00 37.83 32.84 2kg2 s LYS 76 CO 0.27 -0.81 0.75 0.42 0.51 0.00 0.00 175.35 176.49 2kg2 s ILE 77 N 3.26 4.95 -0.04 2.17 1.09 0.10 -0.11 121.20 132.62 2kg2 s ILE 77 Ca 0.37 1.46 0.19 0.00 -1.10 0.00 0.00 60.65 61.57 2kg2 s ILE 77 Cb -0.13 -4.06 -0.30 0.00 -1.06 0.00 0.00 42.46 36.91 2kg2 s ILE 77 CO 0.15 0.08 0.43 0.23 -0.10 0.00 0.00 174.94 175.73 2kg2 n MET 78 N 4.99 0.59 -3.74 2.79 2.81 0.71 -3.57 117.12 121.69 2kg2 n MET 78 Ca 0.02 -0.18 -0.12 0.00 -1.81 0.00 0.00 57.70 55.61 2kg2 n MET 78 Cb 0.49 -1.46 -0.12 0.00 -0.71 0.00 0.00 33.22 31.43 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 -3.34 0.32 -0.20 0.03 2.00 -1.07 -0.79 119.66 116.61 2kg2 s GLN 79 Ca -0.07 0.53 -0.04 0.00 -2.00 0.00 0.00 55.36 53.78 2kg2 s GLN 79 Cb 0.12 0.04 0.08 0.00 0.80 0.00 0.00 33.01 34.06 2kg2 s GLN 79 CO 0.81 -0.10 0.16 0.08 -0.50 0.00 0.00 175.29 175.73 2kg2 s VAL 80 N 0.76 -0.21 -1.48 1.34 1.01 0.12 -0.77 120.40 121.17 2kg2 s VAL 80 Ca -0.05 -0.20 -0.12 0.00 0.00 0.00 0.00 61.98 61.61 2kg2 s VAL 80 Cb -0.06 -0.67 0.06 0.00 0.00 0.00 0.00 36.38 35.71 2kg2 s VAL 80 CO -0.05 -0.29 0.99 -3.20 0.00 0.00 0.00 175.10 172.55 2kg2 n ASN 81 N 5.30 -5.28 0.00 3.32 4.05 0.15 -0.61 115.26 122.19 2kg2 n ASN 81 Ca -0.06 -0.66 0.00 0.00 0.45 0.00 0.00 54.58 54.31 2kg2 n ASN 81 Cb 0.49 -4.20 0.00 0.00 1.23 0.00 0.00 39.78 37.30 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 -1.74 0.75 3.47 8.20 0.00 -1.26 -4.88 105.19 109.73 2kg2 n GLY 82 Ca 0.02 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.75 2kg2 n GLY 82 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 2kg2 s TRP 83 N -2.71 2.51 -0.18 1.61 -0.11 0.22 -5.10 118.94 115.18 2kg2 s TRP 83 Ca 0.00 -0.28 -0.27 0.00 1.22 0.00 0.00 56.10 56.78 2kg2 s TRP 83 Cb 0.00 -1.37 -0.01 0.00 -1.50 0.00 0.00 33.47 30.59 2kg2 s TRP 83 CO 0.00 0.33 0.90 -0.51 -4.62 0.00 0.00 176.95 173.05 2kg2 s ASP 84 N -1.89 7.01 0.00 5.86 1.11 -1.26 0.11 116.67 127.62 2kg2 s ASP 84 Ca 0.16 1.25 0.13 0.00 0.18 0.00 0.00 52.55 54.28 2kg2 s ASP 84 Cb -0.10 -2.48 0.08 0.00 1.07 0.00 0.00 42.92 41.48 2kg2 s ASP 84 CO 0.08 -0.47 0.88 0.80 1.18 0.00 0.00 175.17 177.64 2kg2 n MET 85 N 5.50 1.05 -0.07 8.23 1.56 0.03 -4.59 117.12 128.84 2kg2 n MET 85 Ca 0.07 -1.17 0.06 0.00 -0.27 0.00 0.00 57.70 56.39 2kg2 n MET 85 Cb 0.48 -1.23 0.41 0.00 2.15 0.00 0.00 33.22 35.03 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 2.36 1.05 -2.63 1.12 1.03 -1.07 -3.33 112.91 111.44 2kg2 h THR 86 Ca 0.00 -0.20 -0.53 0.00 -0.01 0.00 0.00 66.41 65.66 2kg2 h THR 86 Cb 0.53 0.40 -0.39 0.00 -1.07 0.00 0.00 68.15 67.62 2kg2 h THR 86 CO 0.00 0.11 -0.80 -0.32 -0.01 0.00 0.00 175.52 174.50 2kg2 s MET 87 N -5.53 0.36 -0.03 0.00 -2.45 -1.26 -4.43 119.30 105.96 2kg2 s MET 87 Ca -0.09 -0.86 -0.30 0.00 -1.25 0.00 0.00 55.69 53.20 2kg2 s MET 87 Cb 0.18 -1.17 0.07 0.00 1.25 0.00 0.00 34.83 35.16 2kg2 s MET 87 CO 0.75 -1.11 0.67 0.54 1.05 0.00 0.00 175.02 176.92 2kg2 s VAL 88 N 1.65 0.00 0.71 10.11 0.11 -1.26 -5.06 120.40 126.67 2kg2 s VAL 88 Ca 0.13 0.00 -0.12 0.00 -2.93 0.00 0.00 61.98 59.06 2kg2 s VAL 88 Cb -0.19 -1.00 0.02 0.00 -1.53 0.00 0.00 36.38 33.69 2kg2 s VAL 88 CO -0.19 0.00 1.08 0.42 -3.33 0.00 0.00 175.10 173.08 2kg2 s THR 89 N -1.48 3.52 0.22 5.04 -4.23 -1.26 -3.88 115.64 113.56 2kg2 s THR 89 Ca -0.10 0.56 -0.08 0.00 -1.18 0.00 0.00 61.69 60.90 2kg2 s THR 89 Cb -0.00 -3.11 0.17 0.00 1.34 0.00 0.00 72.50 70.89 2kg2 s THR 89 CO 0.07 -0.58 1.81 -0.74 -0.54 0.00 0.00 174.62 174.64 2kg2 h HIS 90 N -0.61 0.72 -0.04 3.99 2.76 -1.92 0.07 115.15 120.11 2kg2 h HIS 90 Ca -0.45 0.03 -0.00 0.00 -2.20 0.00 0.00 60.37 57.75 2kg2 h HIS 90 Cb 1.23 -0.22 -0.00 0.00 1.55 0.00 0.00 27.41 29.97 2kg2 h HIS 90 CO 0.58 0.32 0.02 0.22 -1.30 0.00 0.00 177.93 177.78 2kg2 h ASP 91 N 0.71 0.05 0.38 3.26 3.58 -1.99 0.46 116.42 122.87 2kg2 h ASP 91 Ca 0.33 -0.06 -0.12 0.00 0.42 0.00 0.00 57.03 57.60 2kg2 h ASP 91 Cb 0.25 -0.01 -0.01 0.00 1.72 0.00 0.00 39.33 41.27 2kg2 h ASP 91 CO -0.21 0.10 -0.53 1.56 -2.88 0.00 0.00 179.24 177.28 2kg2 h GLN 92 N 0.00 0.16 -0.04 0.28 7.50 -1.89 -2.86 115.11 118.27 2kg2 h GLN 92 Ca 0.02 -0.10 -0.24 0.00 0.50 0.00 0.00 58.65 58.83 2kg2 h GLN 92 Cb 0.05 0.01 0.02 0.00 0.05 0.00 0.00 27.48 27.61 2kg2 h GLN 92 CO -0.00 0.65 -0.91 0.00 -1.50 0.00 0.00 178.83 177.06 2kg2 h ALA 93 N 1.33 0.17 -0.52 3.87 0.00 -0.66 -3.28 119.26 120.17 2kg2 h ALA 93 Ca 0.00 -0.65 0.09 0.00 0.00 0.00 0.00 54.91 54.35 2kg2 h ALA 93 Cb 0.97 0.04 -0.07 0.00 0.00 0.00 0.00 17.79 18.72 2kg2 h ALA 93 CO 0.08 0.64 0.10 0.00 0.00 0.00 0.00 179.25 180.07 2kg2 h ARG 94 N 0.37 0.23 -1.63 0.00 2.47 0.05 0.84 114.38 116.72 2kg2 h ARG 94 Ca -0.10 -0.01 -0.21 0.00 -1.26 0.00 0.00 59.98 58.40 2kg2 h ARG 94 Cb 1.57 -0.05 -0.09 0.00 -1.65 0.00 0.00 29.97 29.74 2kg2 h ARG 94 CO 0.18 0.15 0.27 1.17 0.56 0.00 0.00 179.97 182.30 2kg2 n LYS 95 N -5.12 1.52 0.00 0.04 4.81 -1.09 -0.61 118.16 117.71 2kg2 n LYS 95 Ca 0.06 -1.02 0.00 0.00 -0.87 0.00 0.00 58.31 56.48 2kg2 n LYS 95 Cb 0.26 -1.40 0.00 0.00 0.02 0.00 0.00 35.03 33.91 2kg2 n LYS 95 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 2kg2 n ARG 96 N 0.68 0.00 -0.00 1.64 3.00 -0.48 -4.68 116.66 116.81 2kg2 n ARG 96 Ca 0.20 0.00 -0.03 0.00 -0.00 0.00 0.00 57.85 58.02 2kg2 n ARG 96 Cb 0.58 -0.14 -0.11 0.00 0.00 0.00 0.00 32.46 32.78 2kg2 n ARG 96 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.63 179.10 2kg2 n LEU 97 N -2.10 0.66 -0.24 6.15 -0.00 0.17 -4.19 117.00 117.46 2kg2 n LEU 97 Ca 0.00 0.30 0.05 0.00 -0.00 0.00 0.00 56.01 56.36 2kg2 n LEU 97 Cb 0.00 0.16 0.11 0.00 -0.00 0.00 0.00 43.42 43.68 2kg2 n LEU 97 CO 0.00 0.24 0.57 1.07 -0.00 0.00 0.00 177.39 179.27 2kg2 n THR 98 N -2.85 1.48 -1.47 1.47 5.66 0.22 -3.86 114.28 114.94 2kg2 n THR 98 Ca -0.15 -1.56 -0.29 0.00 -3.05 0.00 0.00 64.05 59.01 2kg2 n THR 98 Cb 0.92 0.14 0.15 0.00 -1.55 0.00 0.00 70.33 69.99 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 -1.89 0.80 0.00 1.09 -2.85 -1.14 -4.90 119.74 110.85 2kg2 s LYS 99 Ca 0.20 0.25 0.07 0.00 -1.00 0.00 0.00 55.97 55.50 2kg2 s LYS 99 Cb 0.16 -1.80 0.05 0.00 -2.06 0.00 0.00 37.83 34.18 2kg2 s LYS 99 CO 0.05 -2.42 0.72 2.89 0.10 0.00 0.00 175.35 176.69 2kg2 n ARG 100 N -3.91 0.21 0.12 1.78 1.85 -1.25 -4.51 116.66 110.94 2kg2 n ARG 100 Ca 0.07 -0.91 -0.02 0.00 -1.00 0.00 0.00 57.85 56.00 2kg2 n ARG 100 Cb 0.59 -1.13 0.06 0.00 -1.05 0.00 0.00 32.46 30.93 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 1.41 0.00 -3.65 2.89 0.02 -1.94 -3.43 113.55 108.85 2kg2 h SER 101 Ca 0.00 0.00 -0.45 0.00 -0.84 0.00 0.00 61.79 60.50 2kg2 h SER 101 Cb 0.30 0.00 0.16 0.00 0.14 0.00 0.00 62.40 63.00 2kg2 h SER 101 CO 0.00 0.71 0.38 -1.61 -1.14 0.00 0.00 176.83 175.17 2kg2 s GLU 102 N -3.14 0.61 0.00 3.45 0.41 -1.26 -5.04 118.70 113.73 2kg2 s GLU 102 Ca 0.01 -0.60 0.00 0.00 -0.41 0.00 0.00 54.97 53.97 2kg2 s GLU 102 Cb 0.10 -1.91 0.00 0.00 -1.78 0.00 0.00 34.13 30.55 2kg2 s GLU 102 CO 0.77 -2.39 0.00 -0.85 -0.49 0.00 0.00 175.26 172.30 2kg2 n GLU 103 N -3.69 0.00 -4.03 1.61 0.28 -1.26 -4.94 120.64 108.61 2kg2 n GLU 103 Ca 0.16 0.00 -0.35 0.00 -0.16 0.00 0.00 57.16 56.81 2kg2 n GLU 103 Cb 0.59 0.00 -0.11 0.00 1.43 0.00 0.00 31.44 33.35 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 -0.99 4.38 -0.04 3.84 1.01 -1.25 -0.63 120.40 126.72 2kg2 s VAL 104 Ca 0.00 -0.17 0.03 0.00 0.00 0.00 0.00 61.98 61.84 2kg2 s VAL 104 Cb 0.00 -2.99 0.00 0.00 0.00 0.00 0.00 36.38 33.40 2kg2 s VAL 104 CO 0.00 0.43 -0.14 0.68 0.00 0.00 0.00 175.10 176.07 2kg2 s VAL 105 N 0.78 1.17 -0.30 2.92 -7.23 -0.12 -4.96 120.40 112.65 2kg2 s VAL 105 Ca 0.02 -0.56 -0.10 0.00 -1.81 0.00 0.00 61.98 59.53 2kg2 s VAL 105 Cb -0.14 -1.02 -0.02 0.00 0.56 0.00 0.00 36.38 35.76 2kg2 s VAL 105 CO 0.02 0.35 0.16 -0.13 -0.31 0.00 0.00 175.10 175.19 2kg2 s ARG 106 N 0.18 3.45 0.29 4.82 0.52 -1.26 -1.08 118.95 125.87 2kg2 s ARG 106 Ca -0.05 -0.64 0.10 0.00 -0.52 0.00 0.00 55.73 54.61 2kg2 s ARG 106 Cb -0.11 -3.58 -0.05 0.00 0.52 0.00 0.00 34.95 31.74 2kg2 s ARG 106 CO 0.02 -0.37 -0.01 -0.51 0.02 0.00 0.00 175.30 174.44 2kg2 s LEU 107 N 1.64 3.08 -0.07 2.53 1.43 0.92 0.30 118.68 128.52 2kg2 s LEU 107 Ca 0.05 -0.78 -0.01 0.00 -1.03 0.00 0.00 54.13 52.37 2kg2 s LEU 107 Cb -0.17 -1.57 0.03 0.00 0.03 0.00 0.00 46.19 44.51 2kg2 s LEU 107 CO 0.07 -0.07 -0.01 -0.76 0.23 0.00 0.00 176.35 175.81 2kg2 s LEU 108 N -3.68 0.77 0.21 1.79 1.02 0.05 0.35 118.68 119.19 2kg2 s LEU 108 Ca 0.32 -0.11 0.09 0.00 0.02 0.00 0.00 54.13 54.45 2kg2 s LEU 108 Cb -0.05 -0.48 -0.04 0.00 0.02 0.00 0.00 46.19 45.64 2kg2 s LEU 108 CO 0.19 -0.16 -0.05 0.68 0.02 0.00 0.00 176.35 177.03 2kg2 s VAL 109 N 1.77 3.36 -0.04 -1.59 -7.23 0.21 -0.21 120.40 116.67 2kg2 s VAL 109 Ca 0.02 -1.70 0.02 0.00 -1.81 0.00 0.00 61.98 58.51 2kg2 s VAL 109 Cb -0.13 -2.71 0.01 0.00 0.56 0.00 0.00 36.38 34.11 2kg2 s VAL 109 CO -0.05 -0.20 -0.10 0.42 -0.31 0.00 0.00 175.10 174.87 2kg2 s THR 110 N -1.91 0.89 -0.07 5.32 -4.23 0.84 -0.75 115.64 115.73 2kg2 s THR 110 Ca 0.27 -0.38 -0.03 0.00 -1.18 0.00 0.00 61.69 60.38 2kg2 s THR 110 Cb -0.08 -0.81 -0.01 0.00 1.34 0.00 0.00 72.50 72.93 2kg2 s THR 110 CO 0.17 0.29 0.13 -0.09 -0.54 0.00 0.00 174.62 174.58 2kg2 h ARG 111 N 6.68 -0.09 -5.27 3.99 9.65 -1.43 -0.12 114.38 127.79 2kg2 h ARG 111 Ca -0.34 0.01 -0.04 0.00 -1.10 0.00 0.00 59.98 58.52 2kg2 h ARG 111 Cb 1.17 0.02 0.03 0.00 -1.39 0.00 0.00 29.97 29.80 2kg2 h ARG 111 CO 0.48 -0.06 -0.12 1.04 2.80 0.00 0.00 179.97 184.11 2kg2 n GLN 112 N -4.18 -1.39 -1.09 0.20 6.02 -1.24 -4.44 117.38 111.26 2kg2 n GLN 112 Ca -0.01 1.36 -0.02 0.00 -0.01 0.00 0.00 57.00 58.32 2kg2 n GLN 112 Cb 0.04 -5.58 -0.03 0.00 1.02 0.00 0.00 30.24 25.69 2kg2 n GLN 112 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 2kg2 n SER 113 N -1.94 -0.14 -1.24 1.08 2.88 -1.25 -4.84 113.62 108.17 2kg2 n SER 113 Ca -0.01 -1.91 0.12 0.00 -1.33 0.00 0.00 58.87 55.74 2kg2 n SER 113 Cb 0.52 0.03 0.25 0.00 -0.75 0.00 0.00 64.21 64.26 2kg2 n SER 113 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 175.04 173.70 2kg2 n LEU 114 N 0.17 3.66 -4.70 2.46 7.94 -1.25 -4.96 117.00 120.32 2kg2 n LEU 114 Ca -0.12 -1.66 -0.44 0.00 -1.11 0.00 0.00 56.01 52.69 2kg2 n LEU 114 Cb 0.84 -0.33 -0.03 0.00 0.53 0.00 0.00 43.42 44.43 2kg2 n LEU 114 CO -0.08 0.83 1.15 0.00 -1.11 0.00 0.00 177.39 178.17 2kg2 n GLN 115 N 1.57 2.32 -3.01 1.96 3.00 -1.26 -4.96 117.38 117.01 2kg2 n GLN 115 Ca 0.21 0.83 -0.40 0.00 -0.01 0.00 0.00 57.00 57.63 2kg2 n GLN 115 Cb 0.62 -2.56 -0.05 0.00 0.00 0.00 0.00 30.24 28.25 2kg2 n GLN 115 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.06 177.21 2kg2 s LYS 116 N -0.05 4.47 -0.00 -1.09 -0.14 -1.26 -5.04 119.74 116.63 2kg2 s LYS 116 Ca 0.69 1.01 -0.21 0.00 -1.36 0.00 0.00 55.97 56.10 2kg2 s LYS 116 Cb -0.60 -3.38 -0.05 0.00 -1.68 0.00 0.00 37.83 32.13 2kg2 s LYS 116 CO 0.46 0.25 0.62 0.00 -0.76 0.00 0.00 175.35 175.92 2kg2 s ALA 117 N 0.09 3.46 -0.34 5.17 0.00 -1.26 -4.96 121.76 123.91 2kg2 s ALA 117 Ca 0.38 0.07 0.14 0.00 0.00 0.00 0.00 51.96 52.55 2kg2 s ALA 117 Cb -0.20 -2.79 0.46 0.00 0.00 0.00 0.00 23.12 20.59 2kg2 s ALA 117 CO 0.22 0.14 1.05 1.33 0.00 0.00 0.00 175.76 178.49 2kg2 n VAL 118 N 2.79 1.61 -3.69 0.00 0.24 -1.26 -5.00 118.33 113.02 2kg2 n VAL 118 Ca -0.06 -3.72 -0.20 0.00 -2.04 0.00 0.00 64.34 58.32 2kg2 n VAL 118 Cb 0.51 -0.01 -0.18 0.00 -1.47 0.00 0.00 33.84 32.69 2kg2 n VAL 118 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2kg2 s GLN 119 N -3.40 0.00 0.00 7.34 -2.07 -1.26 -4.96 119.66 115.31 2kg2 s GLN 119 Ca 0.36 0.33 0.27 0.00 -1.82 0.00 0.00 55.36 54.50 2kg2 s GLN 119 Cb 0.42 -0.55 0.82 0.00 -1.09 0.00 0.00 33.01 32.61 2kg2 s GLN 119 CO -0.04 -0.32 1.61 0.94 -1.32 0.00 0.00 175.29 176.16 2kg2 n GLN 120 N 5.20 0.53 -2.10 9.60 -0.06 -1.26 -4.98 117.38 124.30 2kg2 n GLN 120 Ca -0.05 -0.27 -0.03 0.00 -2.00 0.00 0.00 57.00 54.65 2kg2 n GLN 120 Cb 0.50 -1.49 0.00 0.00 -4.06 0.00 0.00 30.24 25.19 2kg2 n GLN 120 CO 0.00 0.00 0.00 0.43 -0.20 0.00 0.00 177.06 177.29 2kg2 n SER 121 N -1.00 -4.75 0.00 1.69 7.64 -1.26 -4.94 113.62 111.00 2kg2 n SER 121 Ca 0.11 0.37 0.00 0.00 1.01 0.00 0.00 58.87 60.35 2kg2 n SER 121 Cb 0.33 -3.02 0.00 0.00 -1.01 0.00 0.00 64.21 60.51 2kg2 n SER 121 CO 0.00 0.00 0.00 0.80 -3.01 0.00 0.00 175.04 172.83 2kg2 n MET 122 N -0.19 0.00 0.00 1.43 0.00 -1.26 -5.10 117.12 112.00 2kg2 n MET 122 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.74 2kg2 n MET 122 Cb 0.15 0.00 0.00 0.00 0.00 0.00 0.00 33.22 33.37 2kg2 n MET 122 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 175.97 175.86 2kg2 n LEU 123 N 0.00 0.00 0.00 -0.89 7.94 -1.26 -5.25 117.00 117.54 2kg2 n LEU 123 Ca 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.90 2kg2 n LEU 123 Cb 0.00 0.00 0.00 0.00 0.53 0.00 0.00 43.42 43.95 2kg2 n LEU 123 CO 0.00 0.00 0.00 -1.20 -1.11 0.00 0.00 177.39 175.08