#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 6.41 -0.10 1.61 0.01 -1.26 -5.09 113.70 115.28 2kg2 s SER 2 Ca 0.00 1.01 -0.04 0.00 1.31 0.00 0.00 55.95 58.23 2kg2 s SER 2 Cb 0.00 -2.28 0.05 0.00 0.21 0.00 0.00 66.02 64.00 2kg2 s SER 2 CO 0.00 -0.46 0.20 -0.47 0.41 0.00 0.00 173.24 172.93 2kg2 s TYR 3 N -2.50 -0.28 -0.31 2.43 6.14 -1.26 -5.12 117.35 116.46 2kg2 s TYR 3 Ca 0.49 0.73 0.03 0.00 0.64 0.00 0.00 57.07 58.96 2kg2 s TYR 3 Cb -0.10 -0.12 0.09 0.00 0.42 0.00 0.00 41.96 42.25 2kg2 s TYR 3 CO 0.37 -0.28 0.00 0.42 0.64 0.00 0.00 175.55 176.70 2kg2 s ILE 4 N 2.01 2.05 0.94 3.14 -1.09 -1.26 -5.12 121.20 121.87 2kg2 s ILE 4 Ca -0.01 -1.97 -0.13 0.00 -2.23 0.00 0.00 60.65 56.31 2kg2 s ILE 4 Cb -0.12 -2.40 0.21 0.00 -1.58 0.00 0.00 42.46 38.57 2kg2 s ILE 4 CO -0.07 -0.41 1.28 -0.81 -1.23 0.00 0.00 174.94 173.70 2kg2 n PRO 5 N 4.39 -1.03 -0.99 2.79 -0.04 -1.26 -4.96 135.00 133.90 2kg2 n PRO 5 Ca -0.03 -2.27 -0.20 0.00 -0.04 0.00 0.00 63.50 60.96 2kg2 n PRO 5 Cb 0.42 -1.22 0.04 0.00 -0.04 0.00 0.00 33.50 32.71 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 -3.62 4.43 3.80 0.55 0.00 -1.26 -4.91 105.19 104.18 2kg2 n GLY 6 Ca 0.17 -1.33 -0.39 0.00 0.00 0.00 0.00 46.02 44.47 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 -2.18 4.19 0.00 1.61 -0.44 -1.26 -4.99 119.66 116.59 2kg2 s GLN 7 Ca 0.38 0.68 0.00 0.00 -2.50 0.00 0.00 55.36 53.92 2kg2 s GLN 7 Cb 0.29 -3.26 0.00 0.00 -1.64 0.00 0.00 33.01 28.40 2kg2 s GLN 7 CO -0.01 0.58 0.00 -0.35 0.50 0.00 0.00 175.29 176.00 2kg2 n PRO 8 N 2.00 0.00 0.00 1.67 -0.04 -1.26 -5.03 135.00 132.34 2kg2 n PRO 8 Ca -0.10 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.36 2kg2 n PRO 8 Cb 0.51 -0.03 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 -0.06 0.52 0.24 -1.26 -4.97 118.33 112.80 2kg2 n VAL 9 Ca 0.00 0.00 -0.08 0.00 -2.04 0.00 0.00 64.34 62.22 2kg2 n VAL 9 Cb 0.00 -0.10 -0.07 0.00 -1.47 0.00 0.00 33.84 32.21 2kg2 n VAL 9 CO 0.00 0.00 0.00 1.07 -2.14 0.00 0.00 176.83 175.76 2kg2 n THR 10 N -1.70 0.75 -1.70 3.34 5.66 -1.26 -5.04 114.28 114.31 2kg2 n THR 10 Ca 0.00 -0.34 -0.37 0.00 -3.05 0.00 0.00 64.05 60.29 2kg2 n THR 10 Cb 0.00 -0.90 0.06 0.00 -1.55 0.00 0.00 70.33 67.95 2kg2 n THR 10 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2kg2 n ALA 11 N -2.74 0.98 -2.67 1.79 0.00 -1.26 -4.97 120.51 111.64 2kg2 n ALA 11 Ca -0.22 0.01 -0.39 0.00 0.00 0.00 0.00 53.44 52.85 2kg2 n ALA 11 Cb 0.78 -2.28 -0.07 0.00 0.00 0.00 0.00 19.45 17.88 2kg2 n ALA 11 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 2kg2 s VAL 12 N -1.40 5.13 0.03 0.00 1.01 -1.25 -4.73 120.40 119.19 2kg2 s VAL 12 Ca 0.80 0.91 0.03 0.00 0.00 0.00 0.00 61.98 63.73 2kg2 s VAL 12 Cb -0.39 -3.82 -0.04 0.00 0.00 0.00 0.00 36.38 32.13 2kg2 s VAL 12 CO 0.42 0.20 -0.03 0.54 0.00 0.00 0.00 175.10 176.24 2kg2 s VAL 13 N 1.49 3.92 0.05 2.92 0.11 -1.26 -0.47 120.40 127.15 2kg2 s VAL 13 Ca 0.23 -0.80 -0.19 0.00 -2.93 0.00 0.00 61.98 58.30 2kg2 s VAL 13 Cb -0.15 -2.77 0.04 0.00 -1.53 0.00 0.00 36.38 31.96 2kg2 s VAL 13 CO 0.09 0.30 0.43 0.00 -3.33 0.00 0.00 175.10 172.59 2kg2 s GLN 14 N -1.76 0.95 0.02 1.54 1.03 -0.07 -4.99 119.66 116.38 2kg2 s GLN 14 Ca 0.21 -0.37 -0.11 0.00 0.04 0.00 0.00 55.36 55.13 2kg2 s GLN 14 Cb -0.11 0.43 -0.05 0.00 0.03 0.00 0.00 33.01 33.30 2kg2 s GLN 14 CO 0.12 -0.33 0.37 -0.98 -2.54 0.00 0.00 175.29 171.92 2kg2 s ARG 15 N -2.58 3.78 0.08 9.60 1.04 -1.26 -1.25 118.95 128.36 2kg2 s ARG 15 Ca -0.05 0.22 0.03 0.00 -1.04 0.00 0.00 55.73 54.89 2kg2 s ARG 15 Cb -0.01 -3.11 -0.03 0.00 -2.04 0.00 0.00 34.95 29.76 2kg2 s ARG 15 CO -0.03 0.64 -0.09 0.54 -0.04 0.00 0.00 175.30 176.32 2kg2 s VAL 16 N -1.23 0.75 -0.22 4.99 0.11 0.13 -4.93 120.40 119.98 2kg2 s VAL 16 Ca 0.27 -1.52 -0.03 0.00 -2.93 0.00 0.00 61.98 57.77 2kg2 s VAL 16 Cb -0.15 -1.18 0.10 0.00 -1.53 0.00 0.00 36.38 33.62 2kg2 s VAL 16 CO 0.15 -0.57 0.22 -0.70 -3.33 0.00 0.00 175.10 170.87 2kg2 s GLU 17 N -2.62 0.21 -0.21 1.54 2.12 -1.26 -0.35 118.70 118.13 2kg2 s GLU 17 Ca 0.02 0.09 -0.13 0.00 0.36 0.00 0.00 54.97 55.31 2kg2 s GLU 17 Cb -0.03 -1.14 -0.05 0.00 0.26 0.00 0.00 34.13 33.17 2kg2 s GLU 17 CO -0.01 -0.74 0.27 0.42 -0.54 0.00 0.00 175.26 174.65 2kg2 s ILE 18 N 2.31 5.30 0.10 -3.70 1.09 0.56 -4.59 121.20 122.27 2kg2 s ILE 18 Ca 0.07 0.44 -0.11 0.00 -1.10 0.00 0.00 60.65 59.95 2kg2 s ILE 18 Cb -0.15 -3.60 -0.06 0.00 -1.06 0.00 0.00 42.46 37.58 2kg2 s ILE 18 CO -0.17 0.33 0.44 -1.00 -0.10 0.00 0.00 174.94 174.43 2kg2 s HIS 19 N 0.97 3.58 -0.44 3.97 3.76 -1.26 -0.77 115.29 125.11 2kg2 s HIS 19 Ca 0.13 0.85 -0.40 0.00 -0.15 0.00 0.00 55.06 55.49 2kg2 s HIS 19 Cb -0.14 -2.21 -0.17 0.00 1.11 0.00 0.00 32.58 31.18 2kg2 s HIS 19 CO 0.05 0.49 1.60 0.36 -0.85 0.00 0.00 174.74 176.39 2kg2 n LYS 20 N 0.85 0.00 -4.54 1.40 2.85 -0.57 -4.73 118.16 113.41 2kg2 n LYS 20 Ca -0.07 0.00 -0.33 0.00 -1.05 0.00 0.00 58.31 56.86 2kg2 n LYS 20 Cb 0.52 -1.32 -0.16 0.00 -0.65 0.00 0.00 35.03 33.42 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 3.71 2.11 -0.14 -5.58 2.96 -0.98 -5.02 118.68 115.73 2kg2 s LEU 21 Ca 0.98 -0.61 -0.20 0.00 -0.22 0.00 0.00 54.13 54.07 2kg2 s LEU 21 Cb -1.32 -1.45 -0.03 0.00 0.50 0.00 0.00 46.19 43.89 2kg2 s LEU 21 CO 0.66 0.06 0.59 -0.13 -1.32 0.00 0.00 176.35 176.22 2kg2 s ARG 22 N 0.93 4.30 -0.29 1.98 0.52 -1.26 0.11 118.95 125.24 2kg2 s ARG 22 Ca -0.04 0.62 0.03 0.00 -0.52 0.00 0.00 55.73 55.81 2kg2 s ARG 22 Cb -0.15 -3.50 0.07 0.00 0.52 0.00 0.00 34.95 31.89 2kg2 s ARG 22 CO -0.05 -0.05 -0.05 -0.65 0.02 0.00 0.00 175.30 174.53 2kg2 s GLN 23 N 1.26 1.90 4.10 3.54 -0.21 -0.02 -4.93 119.66 125.30 2kg2 s GLN 23 Ca 0.30 -1.50 0.00 0.00 0.02 0.00 0.00 55.36 54.17 2kg2 s GLN 23 Cb -0.16 -2.96 0.00 0.00 1.00 0.00 0.00 33.01 30.89 2kg2 s GLN 23 CO 0.12 -0.71 0.00 0.41 -2.12 0.00 0.00 175.29 172.99 2kg2 n GLY 24 N 4.39 1.51 0.09 3.09 0.00 -1.26 -1.83 105.19 111.18 2kg2 n GLY 24 Ca -0.07 0.14 0.04 0.00 0.00 0.00 0.00 46.02 46.12 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 1.56 -4.54 1.61 1.02 -1.26 -5.04 120.64 113.99 2kg2 n GLU 25 Ca 0.00 -1.67 -0.25 0.00 -0.02 0.00 0.00 57.16 55.22 2kg2 n GLU 25 Cb 0.00 -1.04 -0.11 0.00 -0.02 0.00 0.00 31.44 30.27 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 -1.52 3.22 -0.21 1.62 0.01 -0.76 -5.11 114.94 112.19 2kg2 s ASN 26 Ca 0.11 -1.35 -0.01 0.00 -0.71 0.00 0.00 52.86 50.90 2kg2 s ASN 26 Cb 0.10 -0.26 0.01 0.00 0.41 0.00 0.00 41.25 41.51 2kg2 s ASN 26 CO 0.01 -0.49 -0.12 -0.22 -1.51 0.00 0.00 177.10 174.76 2kg2 s LEU 27 N -3.60 2.57 0.26 0.60 2.96 -1.26 -0.84 118.68 119.37 2kg2 s LEU 27 Ca 0.35 -0.60 0.07 0.00 -0.22 0.00 0.00 54.13 53.73 2kg2 s LEU 27 Cb 0.09 -1.60 -0.05 0.00 0.50 0.00 0.00 46.19 45.12 2kg2 s LEU 27 CO 0.17 -0.03 -0.08 -0.63 -1.32 0.00 0.00 176.35 174.46 2kg2 s ILE 28 N 1.36 1.64 -2.05 6.68 1.01 0.12 -4.32 121.20 125.64 2kg2 s ILE 28 Ca 0.04 -2.15 0.19 0.00 0.00 0.00 0.00 60.65 58.74 2kg2 s ILE 28 Cb -0.14 -2.34 0.51 0.00 0.01 0.00 0.00 42.46 40.50 2kg2 s ILE 28 CO -0.08 -0.38 1.44 0.18 0.00 0.00 0.00 174.94 176.10 2kg2 n LEU 29 N -0.52 3.11 0.00 2.97 7.99 -1.26 -2.33 117.00 126.96 2kg2 n LEU 29 Ca -0.06 -1.53 0.00 0.00 -0.01 0.00 0.00 56.01 54.41 2kg2 n LEU 29 Cb 0.63 -0.37 0.00 0.00 -0.11 0.00 0.00 43.42 43.57 2kg2 n LEU 29 CO 0.38 0.77 0.00 0.61 -1.51 0.00 0.00 177.39 177.64 2kg2 n GLY 30 N 1.43 2.03 3.94 -0.72 0.00 -1.26 -4.14 105.19 106.47 2kg2 n GLY 30 Ca 0.20 -0.31 -0.25 0.00 0.00 0.00 0.00 46.02 45.66 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 -0.05 2.80 0.18 1.61 -0.71 -1.26 -3.31 117.98 117.24 2kg2 s PHE 31 Ca 0.00 0.35 0.03 0.00 -1.04 0.00 0.00 56.93 56.27 2kg2 s PHE 31 Cb 0.00 -3.17 -0.05 0.00 -1.21 0.00 0.00 43.02 38.59 2kg2 s PHE 31 CO 0.00 -1.41 -0.03 -1.12 -1.34 0.00 0.00 175.22 171.32 2kg2 s SER 32 N -4.53 1.56 0.36 1.98 0.01 0.17 -4.90 113.70 108.35 2kg2 s SER 32 Ca 0.61 -1.14 0.08 0.00 1.31 0.00 0.00 55.95 56.80 2kg2 s SER 32 Cb -0.10 0.05 -0.07 0.00 0.21 0.00 0.00 66.02 66.11 2kg2 s SER 32 CO 0.44 -0.49 -0.05 0.27 0.41 0.00 0.00 173.24 173.83 2kg2 s ILE 33 N -3.49 2.02 -0.03 1.44 -4.36 -1.26 -0.64 121.20 114.88 2kg2 s ILE 33 Ca 0.23 -2.11 0.10 0.00 -0.26 0.00 0.00 60.65 58.61 2kg2 s ILE 33 Cb 0.05 -2.75 -0.16 0.00 1.25 0.00 0.00 42.46 40.85 2kg2 s ILE 33 CO 0.04 -0.13 0.20 0.61 0.24 0.00 0.00 174.94 175.90 2kg2 n GLY 34 N -0.82 -0.48 0.00 6.27 0.00 0.40 -4.56 105.19 105.99 2kg2 n GLY 34 Ca -0.05 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 45.73 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 1.98 2.75 0.00 -0.02 0.00 -1.26 -4.92 105.19 103.72 2kg2 n GLY 35 Ca -0.04 -2.05 0.00 0.00 0.00 0.00 0.00 46.02 43.93 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 -1.23 1.68 0.29 -0.02 0.00 -1.25 -3.27 105.19 101.39 2kg2 n GLY 36 Ca 0.00 0.00 0.19 0.00 0.00 0.00 0.00 46.02 46.21 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 0.00 0.00 -0.61 -2.65 -1.83 -1.66 117.51 110.76 2kg2 h ILE 37 Ca 0.00 -0.35 0.00 0.00 1.03 0.00 0.00 64.86 65.54 2kg2 h ILE 37 Cb 0.00 1.34 0.00 0.00 -2.05 0.00 0.00 36.82 36.11 2kg2 h ILE 37 CO 0.00 0.00 0.00 -0.67 0.03 0.00 0.00 178.15 177.51 2kg2 n ASP 38 N -3.07 0.00 -4.84 2.16 2.03 -1.26 -4.75 116.55 106.83 2kg2 n ASP 38 Ca -0.00 0.34 -0.21 0.00 0.52 0.00 0.00 54.79 55.43 2kg2 n ASP 38 Cb 0.23 -0.44 -0.04 0.00 -0.72 0.00 0.00 41.12 40.15 2kg2 n ASP 38 CO 0.00 0.00 0.00 -1.10 -1.92 0.00 0.00 177.20 174.18 2kg2 s GLN 39 N -2.88 2.64 -0.24 -0.67 -1.52 -0.62 -5.00 119.66 111.37 2kg2 s GLN 39 Ca 0.15 -1.37 -0.06 0.00 -1.95 0.00 0.00 55.36 52.12 2kg2 s GLN 39 Cb 0.16 -2.42 -0.02 0.00 -0.22 0.00 0.00 33.01 30.51 2kg2 s GLN 39 CO 0.41 0.05 0.04 0.34 -0.25 0.00 0.00 175.29 175.88 2kg2 s ASP 40 N -3.99 4.89 0.54 5.90 -1.08 -1.26 -4.94 116.67 116.72 2kg2 s ASP 40 Ca 0.41 -0.26 0.24 0.00 -0.52 0.00 0.00 52.55 52.43 2kg2 s ASP 40 Cb -0.05 -1.87 1.42 0.00 -1.46 0.00 0.00 42.92 40.97 2kg2 s ASP 40 CO 0.26 -0.03 2.04 1.55 0.52 0.00 0.00 175.17 179.51 2kg2 h PRO 41 N 8.20 0.00 0.00 4.34 0.13 -1.88 -0.82 132.00 141.97 2kg2 h PRO 41 Ca -0.39 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.68 2kg2 h PRO 41 Cb 1.17 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 2kg2 h PRO 41 CO 0.59 0.00 -0.25 1.03 -0.23 0.00 0.00 178.00 179.13 2kg2 h SER 42 N 0.00 0.00 -0.09 1.44 0.87 -1.86 -2.75 113.55 111.16 2kg2 h SER 42 Ca 0.17 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.73 2kg2 h SER 42 Cb 0.72 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.68 2kg2 h SER 42 CO -0.00 0.25 0.00 0.00 -0.53 0.00 0.00 176.83 176.55 2kg2 n GLN 43 N -3.72 2.70 -3.96 2.24 10.64 -0.38 -4.94 117.38 119.96 2kg2 n GLN 43 Ca -0.01 -1.58 -0.30 0.00 -1.83 0.00 0.00 57.00 53.28 2kg2 n GLN 43 Cb 0.36 -1.07 -0.04 0.00 -0.86 0.00 0.00 30.24 28.63 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 -0.95 6.15 -0.01 2.61 0.01 -0.77 -4.98 114.94 117.00 2kg2 s ASN 44 Ca 0.06 0.18 -0.26 0.00 -0.71 0.00 0.00 52.86 52.14 2kg2 s ASN 44 Cb 0.03 -1.83 -0.20 0.00 0.41 0.00 0.00 41.25 39.66 2kg2 s ASN 44 CO 0.04 0.15 1.30 1.55 -1.51 0.00 0.00 177.10 178.63 2kg2 h PRO 45 N 2.96 0.01 -0.31 -0.60 0.13 -1.91 -2.82 132.00 129.47 2kg2 h PRO 45 Ca -0.46 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 2kg2 h PRO 45 Cb 1.17 -0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 2kg2 h PRO 45 CO 0.72 0.47 0.00 1.19 -0.23 0.00 0.00 178.00 180.15 2kg2 n PHE 46 N -4.86 0.40 0.60 1.56 3.72 -1.26 -4.05 117.46 113.57 2kg2 n PHE 46 Ca -0.08 -0.38 0.07 0.00 -0.05 0.00 0.00 57.45 57.00 2kg2 n PHE 46 Cb 0.24 -0.02 -0.09 0.00 -0.94 0.00 0.00 39.48 38.68 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 0.67 0.78 0.00 4.37 2.88 -1.25 -4.28 113.62 116.80 2kg2 n SER 47 Ca 0.12 -0.75 0.06 0.00 -1.33 0.00 0.00 58.87 56.98 2kg2 n SER 47 Cb 0.42 1.08 0.29 0.00 -0.75 0.00 0.00 64.21 65.24 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 -1.41 0.01 -0.12 -1.46 0.28 -1.05 -2.81 120.64 114.08 2kg2 n GLU 48 Ca 0.02 0.26 -0.05 0.00 -0.16 0.00 0.00 57.16 57.23 2kg2 n GLU 48 Cb 0.24 -1.50 0.01 0.00 1.43 0.00 0.00 31.44 31.63 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 -0.56 -0.16 -1.84 3.58 -1.84 -3.47 116.42 112.14 2kg2 h ASP 49 Ca 0.00 0.14 0.00 0.00 0.42 0.00 0.00 57.03 57.59 2kg2 h ASP 49 Cb 0.22 0.32 0.00 0.00 1.72 0.00 0.00 39.33 41.59 2kg2 h ASP 49 CO 0.00 -0.19 0.00 0.29 -2.88 0.00 0.00 179.24 176.46 2kg2 n LYS 50 N -5.35 0.00 -0.21 0.28 4.76 -1.12 -5.02 118.16 111.50 2kg2 n LYS 50 Ca 0.02 0.00 0.11 0.00 -2.87 0.00 0.00 58.31 55.57 2kg2 n LYS 50 Cb 0.26 0.00 0.22 0.00 -1.84 0.00 0.00 35.03 33.67 2kg2 n LYS 50 CO 0.00 0.00 0.00 0.25 -1.37 0.00 0.00 177.40 176.28 2kg2 n THR 51 N 0.00 0.63 -2.32 -0.18 -2.24 -1.26 -4.78 114.28 104.12 2kg2 n THR 51 Ca 0.00 -0.81 -0.42 0.00 -2.27 0.00 0.00 64.05 60.55 2kg2 n THR 51 Cb 0.00 0.85 -0.03 0.00 -2.10 0.00 0.00 70.33 69.06 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 -1.29 6.97 0.52 3.42 2.15 -1.26 -4.88 116.67 122.29 2kg2 s ASP 52 Ca 0.37 2.09 0.05 0.00 0.43 0.00 0.00 52.55 55.50 2kg2 s ASP 52 Cb 0.21 -2.58 0.04 0.00 -0.30 0.00 0.00 42.92 40.30 2kg2 s ASP 52 CO 0.29 -0.58 0.71 -0.54 -0.17 0.00 0.00 175.17 174.89 2kg2 s LYS 53 N 1.44 2.54 0.00 4.34 -0.14 -1.26 -4.91 119.74 121.75 2kg2 s LYS 53 Ca 0.61 -1.15 0.00 0.00 -1.36 0.00 0.00 55.97 54.06 2kg2 s LYS 53 Cb -0.31 -2.62 0.00 0.00 -1.68 0.00 0.00 37.83 33.22 2kg2 s LYS 53 CO 0.28 -0.62 0.00 0.41 -0.76 0.00 0.00 175.35 174.66 2kg2 n GLY 54 N -2.16 4.19 3.66 -3.33 0.00 -1.26 -4.86 105.19 101.43 2kg2 n GLY 54 Ca 0.10 -1.14 -0.43 0.00 0.00 0.00 0.00 46.02 44.56 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 4.13 0.14 -0.61 -1.09 -1.22 -3.83 121.20 116.72 2kg2 s ILE 55 Ca 0.00 1.37 0.10 0.00 -2.23 0.00 0.00 60.65 59.89 2kg2 s ILE 55 Cb 0.00 -3.88 -0.04 0.00 -1.58 0.00 0.00 42.46 36.96 2kg2 s ILE 55 CO 0.00 -0.12 -0.20 -0.72 -1.23 0.00 0.00 174.94 172.67 2kg2 s TYR 56 N 3.58 2.46 -0.01 3.97 -0.85 -1.20 -1.04 117.35 124.25 2kg2 s TYR 56 Ca 0.59 -0.30 -0.28 0.00 -0.52 0.00 0.00 57.07 56.56 2kg2 s TYR 56 Cb -0.24 -1.28 -0.03 0.00 0.38 0.00 0.00 41.96 40.78 2kg2 s TYR 56 CO 0.18 0.41 0.89 0.08 -1.52 0.00 0.00 175.55 175.59 2kg2 s VAL 57 N -1.28 4.91 -0.13 -3.49 1.01 -0.84 -0.46 120.40 120.12 2kg2 s VAL 57 Ca 0.18 1.86 0.16 0.00 0.00 0.00 0.00 61.98 64.19 2kg2 s VAL 57 Cb -0.10 -4.23 -0.23 0.00 0.00 0.00 0.00 36.38 31.82 2kg2 s VAL 57 CO 0.10 0.20 0.16 0.35 0.00 0.00 0.00 175.10 175.90 2kg2 n THR 58 N 3.79 0.84 -3.81 3.92 -2.24 0.18 -0.61 114.28 116.36 2kg2 n THR 58 Ca 0.03 -0.64 -0.13 0.00 -2.27 0.00 0.00 64.05 61.05 2kg2 n THR 58 Cb 0.51 -0.37 -0.13 0.00 -2.10 0.00 0.00 70.33 68.24 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 -2.66 0.16 0.03 -0.78 0.52 -1.17 -4.84 118.95 110.23 2kg2 s ARG 59 Ca -0.08 0.24 0.07 0.00 -0.52 0.00 0.00 55.73 55.44 2kg2 s ARG 59 Cb 0.07 0.04 -0.03 0.00 0.52 0.00 0.00 34.95 35.55 2kg2 s ARG 59 CO 0.72 -0.04 -0.18 0.08 0.02 0.00 0.00 175.30 175.89 2kg2 s VAL 60 N 0.25 2.76 -0.40 3.52 1.01 -1.26 0.45 120.40 126.74 2kg2 s VAL 60 Ca -0.01 -1.17 -0.41 0.00 0.00 0.00 0.00 61.98 60.39 2kg2 s VAL 60 Cb -0.03 -2.15 -0.16 0.00 0.00 0.00 0.00 36.38 34.04 2kg2 s VAL 60 CO -0.01 0.36 1.99 -0.24 0.00 0.00 0.00 175.10 177.20 2kg2 n SER 61 N 1.62 1.66 0.26 3.32 2.88 -1.21 -4.80 113.62 117.36 2kg2 n SER 61 Ca -0.16 0.75 0.15 0.00 -1.33 0.00 0.00 58.87 58.29 2kg2 n SER 61 Cb 0.52 -1.07 0.83 0.00 -0.75 0.00 0.00 64.21 63.73 2kg2 n SER 61 CO 0.00 0.00 0.00 1.05 -1.23 0.00 0.00 175.04 174.86 2kg2 h GLU 62 N 9.17 0.00 0.00 -1.46 4.11 -1.97 -3.14 114.58 121.30 2kg2 h GLU 62 Ca -0.29 0.00 -0.11 0.00 0.07 0.00 0.00 59.36 59.03 2kg2 h GLU 62 Cb 1.36 0.00 -0.09 0.00 0.50 0.00 0.00 28.75 30.51 2kg2 h GLU 62 CO 1.02 0.00 -0.03 0.41 0.07 0.00 0.00 179.01 180.48 2kg2 n GLY 63 N -1.20 0.09 0.00 1.06 0.00 -1.26 -5.07 105.19 98.81 2kg2 n GLY 63 Ca -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 45.94 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 -0.59 5.05 0.21 -0.02 0.00 -1.18 -5.03 105.19 103.62 2kg2 n GLY 64 Ca -0.15 -1.80 0.05 0.00 0.00 0.00 0.00 46.02 44.12 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 0.90 1.61 0.13 -1.85 -2.10 132.00 130.69 2kg2 h PRO 65 Ca 0.00 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.09 2kg2 h PRO 65 Cb 0.00 0.00 0.01 0.00 0.13 0.00 0.00 31.00 31.14 2kg2 h PRO 65 CO 0.00 0.25 -0.43 0.00 -0.23 0.00 0.00 178.00 177.59 2kg2 h ALA 66 N 1.75 -1.21 -0.14 -0.56 0.00 -1.85 0.12 119.26 117.38 2kg2 h ALA 66 Ca -0.00 -0.27 -0.09 0.00 0.00 0.00 0.00 54.91 54.55 2kg2 h ALA 66 Cb 0.45 0.47 -0.01 0.00 0.00 0.00 0.00 17.79 18.70 2kg2 h ALA 66 CO 0.03 -1.16 -0.33 1.05 0.00 0.00 0.00 179.25 178.84 2kg2 h GLU 67 N -1.24 0.27 -0.33 0.00 4.11 -1.64 0.21 114.58 115.95 2kg2 h GLU 67 Ca -0.12 -0.11 0.02 0.00 0.07 0.00 0.00 59.36 59.22 2kg2 h GLU 67 Cb 0.93 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 30.14 2kg2 h GLU 67 CO 0.20 0.58 0.17 0.82 0.07 0.00 0.00 179.01 180.85 2kg2 h ILE 68 N 0.23 0.99 -0.17 -1.06 1.08 -1.22 -2.91 117.51 114.46 2kg2 h ILE 68 Ca 0.03 -0.12 -0.20 0.00 -0.39 0.00 0.00 64.86 64.18 2kg2 h ILE 68 Cb 0.71 0.61 0.01 0.00 -3.07 0.00 0.00 36.82 35.08 2kg2 h ILE 68 CO 0.05 0.06 -0.66 0.00 -0.69 0.00 0.00 178.15 176.91 2kg2 h ALA 69 N 1.17 0.31 0.00 1.87 0.00 -0.56 -3.47 119.26 118.57 2kg2 h ALA 69 Ca 0.14 -0.56 0.00 0.00 0.00 0.00 0.00 54.91 54.49 2kg2 h ALA 69 Cb 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.81 2kg2 h ALA 69 CO -0.09 0.61 0.00 0.41 0.00 0.00 0.00 179.25 180.18 2kg2 n GLY 70 N 0.63 0.59 3.69 0.00 0.00 -0.48 -4.79 105.19 104.83 2kg2 n GLY 70 Ca -0.07 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.53 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 4.26 0.12 0.99 2.96 0.61 -4.99 118.68 122.64 2kg2 s LEU 71 Ca 0.00 1.57 0.08 0.00 -0.22 0.00 0.00 54.13 55.56 2kg2 s LEU 71 Cb 0.00 -3.56 -0.04 0.00 0.50 0.00 0.00 46.19 43.09 2kg2 s LEU 71 CO 0.00 -0.44 -0.12 -1.10 -1.32 0.00 0.00 176.35 173.36 2kg2 s GLN 72 N 1.94 2.00 0.17 1.98 -1.52 -1.26 -4.18 119.66 118.80 2kg2 s GLN 72 Ca 0.49 -1.12 -0.31 0.00 -1.95 0.00 0.00 55.36 52.47 2kg2 s GLN 72 Cb -0.19 -2.21 -0.09 0.00 -0.22 0.00 0.00 33.01 30.30 2kg2 s GLN 72 CO 0.19 0.48 1.37 0.42 -0.25 0.00 0.00 175.29 177.50 2kg2 s ILE 73 N -1.29 3.15 0.00 1.08 1.01 -1.26 -2.85 121.20 121.03 2kg2 s ILE 73 Ca 0.21 0.89 0.00 0.00 0.00 0.00 0.00 60.65 61.75 2kg2 s ILE 73 Cb -0.10 -3.57 0.00 0.00 0.01 0.00 0.00 42.46 38.79 2kg2 s ILE 73 CO 0.13 0.11 0.00 0.61 0.00 0.00 0.00 174.94 175.79 2kg2 n GLY 74 N 2.81 0.84 3.69 6.18 0.00 0.22 -5.01 105.19 113.92 2kg2 n GLY 74 Ca 0.08 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.70 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 -2.17 7.00 -0.30 1.61 1.01 -1.13 -4.67 116.67 118.02 2kg2 s ASP 75 Ca 0.00 1.22 -0.23 0.00 0.71 0.00 0.00 52.55 54.25 2kg2 s ASP 75 Cb 0.00 -2.45 -0.00 0.00 1.01 0.00 0.00 42.92 41.48 2kg2 s ASP 75 CO 0.00 -0.29 0.78 -0.54 0.21 0.00 0.00 175.17 175.32 2kg2 s LYS 76 N 1.61 3.97 0.21 8.23 1.02 -0.66 -1.99 119.74 132.14 2kg2 s LYS 76 Ca 0.39 0.58 -0.25 0.00 0.02 0.00 0.00 55.97 56.71 2kg2 s LYS 76 Cb -0.17 -3.72 -0.08 0.00 -0.52 0.00 0.00 37.83 33.33 2kg2 s LYS 76 CO 0.16 -0.66 0.82 0.42 -0.92 0.00 0.00 175.35 175.16 2kg2 s ILE 77 N 2.92 4.33 -0.00 2.17 1.01 -0.21 -0.22 121.20 131.21 2kg2 s ILE 77 Ca 0.32 1.70 0.00 0.00 0.00 0.00 0.00 60.65 62.67 2kg2 s ILE 77 Cb -0.14 -4.10 -0.00 0.00 0.01 0.00 0.00 42.46 38.23 2kg2 s ILE 77 CO 0.12 0.41 0.00 0.23 0.00 0.00 0.00 174.94 175.70 2kg2 n MET 78 N 1.26 0.24 -3.82 2.79 2.81 0.93 -4.47 117.12 116.86 2kg2 n MET 78 Ca -0.03 -0.00 -0.13 0.00 -1.81 0.00 0.00 57.70 55.73 2kg2 n MET 78 Cb 0.49 -1.00 -0.13 0.00 -0.71 0.00 0.00 33.22 31.87 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 -2.00 0.14 -0.07 0.03 -0.44 -0.97 -0.60 119.66 115.74 2kg2 s GLN 79 Ca -0.00 0.21 -0.03 0.00 -2.50 0.00 0.00 55.36 53.04 2kg2 s GLN 79 Cb 0.00 0.04 0.04 0.00 -1.64 0.00 0.00 33.01 31.45 2kg2 s GLN 79 CO 0.00 -0.04 0.13 0.08 0.50 0.00 0.00 175.29 175.96 2kg2 s VAL 80 N 0.22 -0.21 -1.27 1.34 1.01 -1.26 -0.02 120.40 120.21 2kg2 s VAL 80 Ca -0.01 0.36 -0.22 0.00 0.00 0.00 0.00 61.98 62.11 2kg2 s VAL 80 Cb -0.02 -0.26 0.02 0.00 0.00 0.00 0.00 36.38 36.11 2kg2 s VAL 80 CO -0.01 0.15 0.58 -3.20 0.00 0.00 0.00 175.10 172.62 2kg2 n ASN 81 N 5.32 -3.21 -2.49 3.32 4.05 0.12 -0.57 115.26 121.80 2kg2 n ASN 81 Ca -0.04 -1.19 -0.08 0.00 0.45 0.00 0.00 54.58 53.72 2kg2 n ASN 81 Cb 0.50 -2.28 -0.00 0.00 1.23 0.00 0.00 39.78 39.22 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 -2.05 -0.50 0.00 8.20 0.00 -1.26 -4.84 105.19 104.75 2kg2 n GLY 82 Ca -0.16 0.00 0.05 0.00 0.00 0.00 0.00 46.02 45.91 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 -3.09 0.00 -2.39 1.61 4.27 0.26 -5.06 117.44 113.05 2kg2 n TRP 83 Ca -0.09 0.00 -0.02 0.00 -3.89 0.00 0.00 57.50 53.50 2kg2 n TRP 83 Cb 0.57 -0.06 -0.01 0.00 -1.36 0.00 0.00 31.31 30.44 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 -1.41 -4.46 0.03 -0.67 2.03 -1.25 -4.95 116.55 105.86 2kg2 n ASP 84 Ca 0.01 1.07 0.12 0.00 0.52 0.00 0.00 54.79 56.51 2kg2 n ASP 84 Cb 0.20 -4.27 0.22 0.00 -0.72 0.00 0.00 41.12 36.54 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 0.81 0.15 -1.66 -0.67 0.00 -0.80 -4.86 117.12 110.09 2kg2 n MET 85 Ca -0.12 0.04 -0.48 0.00 -0.00 0.00 0.00 57.70 57.14 2kg2 n MET 85 Cb 0.18 -1.59 -0.05 0.00 0.00 0.00 0.00 33.22 31.76 2kg2 n MET 85 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 175.97 173.60 2kg2 n THR 86 N -1.81 0.12 -2.51 1.12 5.66 0.23 -3.74 114.28 113.35 2kg2 n THR 86 Ca 0.04 -0.02 -0.00 0.00 -3.05 0.00 0.00 64.05 61.02 2kg2 n THR 86 Cb 0.39 -1.48 -0.00 0.00 -1.55 0.00 0.00 70.33 67.69 2kg2 n THR 86 CO 0.00 0.00 0.00 0.80 -3.05 0.00 0.00 175.07 172.82 2kg2 n MET 87 N 3.94 -2.96 -3.51 1.09 0.00 -1.26 -5.08 117.12 109.33 2kg2 n MET 87 Ca 0.19 2.44 -0.14 0.00 0.00 0.00 0.00 57.70 60.19 2kg2 n MET 87 Cb 0.27 -4.66 -0.04 0.00 0.00 0.00 0.00 33.22 28.78 2kg2 n MET 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 175.97 176.51 2kg2 s VAL 88 N -1.34 0.01 0.69 1.12 0.11 -1.25 -5.06 120.40 114.69 2kg2 s VAL 88 Ca -0.01 -0.11 -0.11 0.00 -2.93 0.00 0.00 61.98 58.83 2kg2 s VAL 88 Cb 0.00 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.86 2kg2 s VAL 88 CO 0.66 -0.06 1.06 0.42 -3.33 0.00 0.00 175.10 173.85 2kg2 s THR 89 N -2.65 4.04 0.18 5.04 -4.23 -1.26 -3.22 115.64 113.54 2kg2 s THR 89 Ca -0.04 0.68 -0.13 0.00 -1.18 0.00 0.00 61.69 61.01 2kg2 s THR 89 Cb -0.01 -3.41 0.08 0.00 1.34 0.00 0.00 72.50 70.50 2kg2 s THR 89 CO -0.03 -0.85 1.74 -0.74 -0.54 0.00 0.00 174.62 174.20 2kg2 h HIS 90 N -0.65 0.28 -0.06 3.99 2.76 -1.90 -1.32 115.15 118.24 2kg2 h HIS 90 Ca -0.44 0.02 0.02 0.00 -2.20 0.00 0.00 60.37 57.77 2kg2 h HIS 90 Cb 1.21 -0.05 -0.02 0.00 1.55 0.00 0.00 27.41 30.10 2kg2 h HIS 90 CO 0.62 0.09 -0.05 0.22 -1.30 0.00 0.00 177.93 177.50 2kg2 h ASP 91 N 0.33 -0.17 0.43 3.26 3.58 -1.99 0.19 116.42 122.04 2kg2 h ASP 91 Ca 0.23 0.04 -0.12 0.00 0.42 0.00 0.00 57.03 57.59 2kg2 h ASP 91 Cb 0.24 0.09 -0.01 0.00 1.72 0.00 0.00 39.33 41.36 2kg2 h ASP 91 CO -0.24 -0.08 -0.54 1.56 -2.88 0.00 0.00 179.24 177.06 2kg2 h GLN 92 N -0.07 0.13 -0.10 0.28 7.50 -1.91 -2.92 115.11 118.02 2kg2 h GLN 92 Ca 0.04 -0.08 -0.17 0.00 0.50 0.00 0.00 58.65 58.94 2kg2 h GLN 92 Cb 0.13 0.01 0.01 0.00 0.05 0.00 0.00 27.48 27.68 2kg2 h GLN 92 CO -0.10 0.64 -0.61 0.00 -1.50 0.00 0.00 178.83 177.25 2kg2 h ALA 93 N 1.35 0.21 -0.79 3.87 0.00 -0.87 -3.28 119.26 119.75 2kg2 h ALA 93 Ca -0.00 -0.55 0.16 0.00 0.00 0.00 0.00 54.91 54.53 2kg2 h ALA 93 Cb 0.99 -0.00 -0.11 0.00 0.00 0.00 0.00 17.79 18.67 2kg2 h ALA 93 CO 0.08 0.47 0.30 0.00 0.00 0.00 0.00 179.25 180.10 2kg2 h ARG 94 N 0.22 0.40 -0.99 0.00 2.47 -0.46 0.13 114.38 116.14 2kg2 h ARG 94 Ca -0.05 -0.02 -0.10 0.00 -1.26 0.00 0.00 59.98 58.55 2kg2 h ARG 94 Cb 1.26 -0.09 -0.06 0.00 -1.65 0.00 0.00 29.97 29.43 2kg2 h ARG 94 CO 0.13 0.26 0.13 1.63 0.56 0.00 0.00 179.97 182.68 2kg2 n LYS 95 N -5.04 1.31 0.00 0.04 4.76 -1.13 -1.31 118.16 116.79 2kg2 n LYS 95 Ca 0.16 -0.64 0.00 0.00 -2.87 0.00 0.00 58.31 54.96 2kg2 n LYS 95 Cb 0.48 -1.28 0.00 0.00 -1.84 0.00 0.00 35.03 32.39 2kg2 n LYS 95 CO 0.00 0.00 0.00 -2.13 -1.37 0.00 0.00 177.40 173.90 2kg2 n ARG 96 N 0.15 0.00 0.03 1.97 3.00 0.22 -4.70 116.66 117.33 2kg2 n ARG 96 Ca 0.12 0.00 0.11 0.00 -0.00 0.00 0.00 57.85 58.08 2kg2 n ARG 96 Cb 0.73 -0.32 -0.05 0.00 0.00 0.00 0.00 32.46 32.82 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 -1.76 0.49 -0.06 6.15 -0.00 0.06 -4.18 117.00 117.70 2kg2 n LEU 97 Ca 0.00 0.05 0.03 0.00 -0.00 0.00 0.00 56.01 56.09 2kg2 n LEU 97 Cb 0.00 -0.05 0.04 0.00 -0.00 0.00 0.00 43.42 43.41 2kg2 n LEU 97 CO 0.00 -0.02 0.46 1.07 -0.00 0.00 0.00 177.39 178.90 2kg2 n THR 98 N -2.22 1.02 -1.11 1.47 5.66 -0.43 -4.39 114.28 114.28 2kg2 n THR 98 Ca -0.00 -1.13 -0.30 0.00 -3.05 0.00 0.00 64.05 59.57 2kg2 n THR 98 Cb 0.50 0.36 0.24 0.00 -1.55 0.00 0.00 70.33 69.89 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 -1.30 -1.25 0.00 1.09 -2.85 -1.08 -4.83 119.74 109.52 2kg2 s LYS 99 Ca 0.09 -0.12 0.00 0.00 -1.00 0.00 0.00 55.97 54.95 2kg2 s LYS 99 Cb 0.08 -1.60 0.00 0.00 -2.06 0.00 0.00 37.83 34.25 2kg2 s LYS 99 CO 0.01 -3.72 0.51 2.89 0.10 0.00 0.00 175.35 175.14 2kg2 n ARG 100 N -4.76 0.60 0.01 1.78 1.85 -1.26 -4.67 116.66 110.20 2kg2 n ARG 100 Ca 0.14 -0.64 -0.18 0.00 -1.00 0.00 0.00 57.85 56.17 2kg2 n ARG 100 Cb 0.60 -0.71 -0.10 0.00 -1.05 0.00 0.00 32.46 31.20 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 0.77 -2.80 2.89 0.02 -1.95 -3.44 113.55 109.04 2kg2 h SER 101 Ca 0.00 -0.70 -0.64 0.00 -0.84 0.00 0.00 61.79 59.60 2kg2 h SER 101 Cb 0.60 -0.23 -0.06 0.00 0.14 0.00 0.00 62.40 62.84 2kg2 h SER 101 CO 0.00 1.36 -0.37 -1.61 -1.14 0.00 0.00 176.83 175.08 2kg2 s GLU 102 N -3.44 3.65 -0.08 3.45 8.01 -1.26 -5.03 118.70 123.99 2kg2 s GLU 102 Ca -0.11 0.09 -0.04 0.00 0.01 0.00 0.00 54.97 54.91 2kg2 s GLU 102 Cb 0.06 -3.21 -0.01 0.00 -4.31 0.00 0.00 34.13 26.66 2kg2 s GLU 102 CO 0.88 0.73 -0.09 1.05 0.01 0.00 0.00 175.26 177.84 2kg2 h GLU 103 N 4.92 0.00 -5.06 1.61 9.09 -1.95 -3.47 114.58 119.73 2kg2 h GLU 103 Ca -0.53 0.00 -0.63 0.00 0.05 0.00 0.00 59.36 58.25 2kg2 h GLU 103 Cb 1.22 0.00 -0.15 0.00 -1.65 0.00 0.00 28.75 28.17 2kg2 h GLU 103 CO 0.60 0.00 -0.44 0.08 0.05 0.00 0.00 179.01 179.30 2kg2 s VAL 104 N -1.68 5.30 0.03 -1.06 1.01 -1.26 -1.51 120.40 121.23 2kg2 s VAL 104 Ca -0.07 0.29 0.06 0.00 0.00 0.00 0.00 61.98 62.25 2kg2 s VAL 104 Cb 0.01 -3.56 -0.03 0.00 0.00 0.00 0.00 36.38 32.79 2kg2 s VAL 104 CO 0.11 0.27 -0.13 0.68 0.00 0.00 0.00 175.10 176.03 2kg2 s VAL 105 N 1.50 3.15 -0.18 2.92 -7.23 0.05 -4.97 120.40 115.65 2kg2 s VAL 105 Ca 0.10 -1.04 0.00 0.00 -1.81 0.00 0.00 61.98 59.23 2kg2 s VAL 105 Cb -0.15 -2.36 0.04 0.00 0.56 0.00 0.00 36.38 34.47 2kg2 s VAL 105 CO 0.08 0.34 -0.10 -0.13 -0.31 0.00 0.00 175.10 174.99 2kg2 s ARG 106 N -1.48 1.92 0.17 4.82 0.52 -1.26 -0.32 118.95 123.32 2kg2 s ARG 106 Ca 0.16 -0.69 0.10 0.00 -0.52 0.00 0.00 55.73 54.78 2kg2 s ARG 106 Cb -0.11 -2.23 -0.04 0.00 0.52 0.00 0.00 34.95 33.09 2kg2 s ARG 106 CO 0.07 -0.39 -0.19 -0.51 0.02 0.00 0.00 175.30 174.30 2kg2 s LEU 107 N 1.48 2.64 -0.18 2.53 2.01 0.53 0.12 118.68 127.81 2kg2 s LEU 107 Ca 0.01 -0.71 0.00 0.00 0.01 0.00 0.00 54.13 53.43 2kg2 s LEU 107 Cb -0.15 -1.39 0.01 0.00 0.01 0.00 0.00 46.19 44.67 2kg2 s LEU 107 CO -0.09 0.13 -0.17 -0.76 1.01 0.00 0.00 176.35 176.48 2kg2 s LEU 108 N -2.57 2.32 0.18 1.79 1.02 0.98 0.18 118.68 122.57 2kg2 s LEU 108 Ca 0.21 -0.57 0.10 0.00 0.02 0.00 0.00 54.13 53.88 2kg2 s LEU 108 Cb -0.09 -1.54 -0.04 0.00 0.02 0.00 0.00 46.19 44.54 2kg2 s LEU 108 CO 0.11 0.01 -0.16 0.68 0.02 0.00 0.00 176.35 177.02 2kg2 s VAL 109 N 1.22 2.83 -0.08 -1.59 -7.23 -0.38 -0.05 120.40 115.12 2kg2 s VAL 109 Ca 0.03 -1.80 0.03 0.00 -1.81 0.00 0.00 61.98 58.43 2kg2 s VAL 109 Cb -0.14 -2.38 0.01 0.00 0.56 0.00 0.00 36.38 34.43 2kg2 s VAL 109 CO -0.08 -0.10 -0.18 0.42 -0.31 0.00 0.00 175.10 174.85 2kg2 s THR 110 N -1.66 1.55 -0.57 5.32 -4.23 0.70 -0.89 115.64 115.86 2kg2 s THR 110 Ca 0.23 -0.73 -0.15 0.00 -1.18 0.00 0.00 61.69 59.85 2kg2 s THR 110 Cb -0.09 -1.37 0.14 0.00 1.34 0.00 0.00 72.50 72.53 2kg2 s THR 110 CO 0.13 0.45 0.52 0.00 -0.54 0.00 0.00 174.62 175.17 2kg2 s ARG 111 N 0.44 3.02 -0.17 3.99 3.03 0.38 -1.65 118.95 127.98 2kg2 s ARG 111 Ca -0.15 -1.79 -0.25 0.00 2.03 0.00 0.00 55.73 55.57 2kg2 s ARG 111 Cb -0.16 -4.29 -0.23 0.00 -1.03 0.00 0.00 34.95 29.24 2kg2 s ARG 111 CO 0.06 -1.32 0.52 1.96 -1.13 0.00 0.00 175.30 175.39 2kg2 h GLN 112 N 8.74 0.01 -0.60 3.89 1.08 -1.86 -3.33 115.11 123.05 2kg2 h GLN 112 Ca -0.25 -0.01 0.00 0.00 -1.45 0.00 0.00 58.65 56.94 2kg2 h GLN 112 Cb 1.09 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.53 2kg2 h GLN 112 CO 1.00 1.01 0.00 0.43 -0.95 0.00 0.00 178.83 180.31 2kg2 n SER 113 N -4.51 1.95 -4.15 1.46 7.64 -1.26 -4.53 113.62 110.21 2kg2 n SER 113 Ca -0.20 -2.17 -0.39 0.00 1.01 0.00 0.00 58.87 57.13 2kg2 n SER 113 Cb 0.58 -0.38 -0.07 0.00 -1.01 0.00 0.00 64.21 63.32 2kg2 n SER 113 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 2kg2 s LEU 114 N -0.92 5.61 -0.21 -3.43 2.96 -1.26 -4.79 118.68 116.64 2kg2 s LEU 114 Ca 0.16 -3.03 0.00 0.00 -0.22 0.00 0.00 54.13 51.05 2kg2 s LEU 114 Cb 0.11 -1.94 -0.20 0.00 0.50 0.00 0.00 46.19 44.66 2kg2 s LEU 114 CO 0.07 -0.36 -0.02 0.00 -1.32 0.00 0.00 176.35 174.72 2kg2 n GLN 115 N 3.31 0.69 -3.08 1.98 6.02 -1.26 -5.01 117.38 120.01 2kg2 n GLN 115 Ca 0.12 0.18 -0.16 0.00 -0.01 0.00 0.00 57.00 57.13 2kg2 n GLN 115 Cb 0.39 -1.58 0.02 0.00 1.02 0.00 0.00 30.24 30.09 2kg2 n GLN 115 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 2kg2 n LYS 116 N -3.30 -2.14 -0.07 -1.09 5.02 -1.26 -5.00 118.16 110.32 2kg2 n LYS 116 Ca -0.41 1.83 -0.04 0.00 -2.02 0.00 0.00 58.31 57.68 2kg2 n LYS 116 Cb 1.02 -4.59 -0.01 0.00 -0.02 0.00 0.00 35.03 31.42 2kg2 n LYS 116 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2kg2 h ALA 117 N 1.86 0.00 -6.11 7.82 0.00 -2.00 -3.49 119.26 117.33 2kg2 h ALA 117 Ca -0.18 -0.42 -0.28 0.00 0.00 0.00 0.00 54.91 54.03 2kg2 h ALA 117 Cb 1.13 0.42 0.01 0.00 0.00 0.00 0.00 17.79 19.35 2kg2 h ALA 117 CO 0.22 0.42 -0.63 0.28 0.00 0.00 0.00 179.25 179.54 2kg2 n VAL 118 N -4.64 -6.51 0.44 0.00 0.31 -1.26 -4.92 118.33 101.75 2kg2 n VAL 118 Ca -0.06 -0.26 0.08 0.00 -0.01 0.00 0.00 64.34 64.09 2kg2 n VAL 118 Cb 0.22 -4.78 -0.11 0.00 -0.91 0.00 0.00 33.84 28.26 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 -2.55 0.99 -3.69 5.55 6.02 -1.26 -4.67 117.38 117.77 2kg2 n GLN 119 Ca -0.16 -0.07 -0.30 0.00 -0.01 0.00 0.00 57.00 56.47 2kg2 n GLN 119 Cb 0.60 -1.36 -0.13 0.00 1.02 0.00 0.00 30.24 30.37 2kg2 n GLN 119 CO 0.00 0.00 0.00 -1.14 -1.01 0.00 0.00 177.06 174.91 2kg2 s GLN 120 N -2.88 1.09 -0.02 -1.09 2.00 -1.26 -4.96 119.66 112.54 2kg2 s GLN 120 Ca 0.01 -1.75 -0.05 0.00 -2.00 0.00 0.00 55.36 51.57 2kg2 s GLN 120 Cb 0.12 -2.16 -0.28 0.00 0.80 0.00 0.00 33.01 31.49 2kg2 s GLN 120 CO 0.71 -1.13 0.77 1.03 -0.50 0.00 0.00 175.29 176.17 2kg2 h SER 121 N 7.03 0.45 -5.56 6.67 0.87 -2.00 -3.49 113.55 117.51 2kg2 h SER 121 Ca -0.03 -0.65 0.28 0.00 -1.23 0.00 0.00 61.79 60.16 2kg2 h SER 121 Cb 0.95 -0.14 -0.11 0.00 -0.44 0.00 0.00 62.40 62.65 2kg2 h SER 121 CO 0.45 1.55 0.72 0.00 -0.53 0.00 0.00 176.83 179.03 2kg2 s MET 122 N -2.60 0.64 0.32 2.24 0.00 -1.26 -5.17 119.30 113.46 2kg2 s MET 122 Ca -0.11 -0.35 0.09 0.00 0.00 0.00 0.00 55.69 55.32 2kg2 s MET 122 Cb 0.06 0.22 -0.05 0.00 0.00 0.00 0.00 34.83 35.07 2kg2 s MET 122 CO 0.85 -0.29 0.02 -1.17 0.00 0.00 0.00 175.02 174.43 2kg2 s LEU 123 N -2.93 3.07 0.00 0.18 2.96 -1.26 -5.20 118.68 115.50 2kg2 s LEU 123 Ca 0.13 -0.86 0.26 0.00 -0.22 0.00 0.00 54.13 53.44 2kg2 s LEU 123 Cb 0.03 -1.51 0.57 0.00 0.50 0.00 0.00 46.19 45.78 2kg2 s LEU 123 CO -0.02 -0.18 1.48 -1.54 -1.32 0.00 0.00 176.35 174.77