#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 4.55 -0.05 1.61 0.01 -1.26 -5.00 113.70 113.56 2kg2 s SER 2 Ca 0.00 -1.23 -0.01 0.00 1.31 0.00 0.00 55.95 56.02 2kg2 s SER 2 Cb 0.00 -1.63 -0.00 0.00 0.21 0.00 0.00 66.02 64.60 2kg2 s SER 2 CO 0.00 -0.20 -0.02 0.22 0.41 0.00 0.00 173.24 173.65 2kg2 h TYR 3 N 7.91 0.00 -4.81 2.43 3.20 -2.12 -3.50 116.97 120.08 2kg2 h TYR 3 Ca -0.23 0.00 0.01 0.00 3.14 0.00 0.00 58.73 61.65 2kg2 h TYR 3 Cb 1.06 0.00 -0.13 0.00 1.54 0.00 0.00 36.73 39.21 2kg2 h TYR 3 CO 0.61 0.00 -1.48 -0.89 -1.64 0.00 0.00 178.16 174.76 2kg2 n ILE 4 N -3.19-12.16 -1.39 1.81 -0.00 -1.26 -5.07 119.36 98.10 2kg2 n ILE 4 Ca -0.01 2.58 0.00 0.00 -0.00 0.00 0.00 62.75 65.33 2kg2 n ILE 4 Cb 0.02 -6.32 0.00 0.00 -0.00 0.00 0.00 39.64 33.35 2kg2 n ILE 4 CO 0.00 0.00 0.00 -0.81 -0.00 0.00 0.00 176.55 175.74 2kg2 n PRO 5 N 1.57 0.24 -2.70 0.38 -0.04 -1.26 -5.07 135.00 128.12 2kg2 n PRO 5 Ca -0.40 0.00 -0.07 0.00 -0.04 0.00 0.00 63.50 62.99 2kg2 n PRO 5 Cb 0.61 0.00 0.12 0.00 -0.04 0.00 0.00 33.50 34.19 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 5.00 1.29 3.63 0.55 0.00 -1.26 -5.11 105.19 109.28 2kg2 n GLY 6 Ca 0.00 -0.11 -0.39 0.00 0.00 0.00 0.00 46.02 45.51 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 0.20 4.09 0.00 1.61 0.74 -1.26 -4.70 119.66 120.34 2kg2 s GLN 7 Ca 0.22 0.21 0.00 0.00 0.05 0.00 0.00 55.36 55.84 2kg2 s GLN 7 Cb 0.39 -3.62 0.00 0.00 1.10 0.00 0.00 33.01 30.89 2kg2 s GLN 7 CO -0.09 -0.24 0.52 -0.35 -0.55 0.00 0.00 175.29 174.59 2kg2 n PRO 8 N 5.15 0.00 0.00 1.67 -0.04 -1.24 -5.03 135.00 135.51 2kg2 n PRO 8 Ca -0.06 0.47 0.00 0.00 -0.04 0.00 0.00 63.50 63.86 2kg2 n PRO 8 Cb 0.50 -1.24 0.00 0.00 -0.04 0.00 0.00 33.50 32.73 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 -1.90 0.00 0.08 0.52 0.24 -1.26 -4.97 118.33 111.05 2kg2 n VAL 9 Ca 0.00 0.00 -0.10 0.00 -2.04 0.00 0.00 64.34 62.20 2kg2 n VAL 9 Cb 0.00 0.00 -0.10 0.00 -1.47 0.00 0.00 33.84 32.27 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 1.58 -3.52 3.34 1.03 -1.96 -3.43 112.91 109.96 2kg2 h THR 10 Ca 0.00 -3.08 -0.68 0.00 -0.01 0.00 0.00 66.41 62.64 2kg2 h THR 10 Cb 0.00 2.78 -0.17 0.00 -1.07 0.00 0.00 68.15 69.70 2kg2 h THR 10 CO 0.00 0.89 -0.67 0.00 -0.01 0.00 0.00 175.52 175.73 2kg2 s ALA 11 N -2.83 3.12 -0.05 0.00 0.00 -1.26 -4.48 121.76 116.26 2kg2 s ALA 11 Ca -0.02 -0.93 0.06 0.00 0.00 0.00 0.00 51.96 51.08 2kg2 s ALA 11 Cb 0.09 -1.27 -0.01 0.00 0.00 0.00 0.00 23.12 21.92 2kg2 s ALA 11 CO 0.84 0.60 -0.24 0.54 0.00 0.00 0.00 175.76 177.51 2kg2 s VAL 12 N -0.94 2.18 -0.09 0.00 0.11 -1.22 -3.74 120.40 116.70 2kg2 s VAL 12 Ca 0.16 -1.03 -0.02 0.00 -2.93 0.00 0.00 61.98 58.15 2kg2 s VAL 12 Cb -0.11 -1.79 -0.03 0.00 -1.53 0.00 0.00 36.38 32.92 2kg2 s VAL 12 CO 0.05 0.57 -0.01 0.54 -3.33 0.00 0.00 175.10 172.92 2kg2 s VAL 13 N -0.30 4.18 0.07 2.04 0.11 -1.26 -0.28 120.40 124.95 2kg2 s VAL 13 Ca 0.01 -0.29 0.02 0.00 -2.93 0.00 0.00 61.98 58.79 2kg2 s VAL 13 Cb -0.13 -2.76 -0.03 0.00 -1.53 0.00 0.00 36.38 31.93 2kg2 s VAL 13 CO 0.02 0.59 -0.08 0.00 -3.33 0.00 0.00 175.10 172.30 2kg2 s GLN 14 N -0.69 0.66 -0.11 1.54 1.03 0.10 -4.92 119.66 117.27 2kg2 s GLN 14 Ca 0.11 -0.97 -0.05 0.00 0.04 0.00 0.00 55.36 54.49 2kg2 s GLN 14 Cb -0.12 -0.32 -0.04 0.00 0.03 0.00 0.00 33.01 32.56 2kg2 s GLN 14 CO 0.02 0.04 0.08 -0.98 -2.54 0.00 0.00 175.29 171.91 2kg2 s ARG 15 N -2.34 3.24 0.16 9.60 1.04 -1.26 -1.11 118.95 128.29 2kg2 s ARG 15 Ca -0.02 -0.26 0.06 0.00 -1.04 0.00 0.00 55.73 54.48 2kg2 s ARG 15 Cb -0.05 -3.01 -0.04 0.00 -2.04 0.00 0.00 34.95 29.80 2kg2 s ARG 15 CO -0.01 0.74 -0.13 0.54 -0.04 0.00 0.00 175.30 176.39 2kg2 s VAL 16 N -0.94 1.47 -0.27 4.99 0.11 0.19 -4.96 120.40 121.00 2kg2 s VAL 16 Ca 0.14 -2.02 -0.04 0.00 -2.93 0.00 0.00 61.98 57.13 2kg2 s VAL 16 Cb -0.12 -1.84 0.09 0.00 -1.53 0.00 0.00 36.38 32.98 2kg2 s VAL 16 CO 0.03 -0.58 0.12 -0.70 -3.33 0.00 0.00 175.10 170.64 2kg2 s GLU 17 N -3.37 0.22 -0.16 1.54 2.12 -1.26 -0.29 118.70 117.51 2kg2 s GLU 17 Ca 0.17 -0.49 -0.17 0.00 0.36 0.00 0.00 54.97 54.84 2kg2 s GLU 17 Cb -0.01 -1.37 -0.04 0.00 0.26 0.00 0.00 34.13 32.97 2kg2 s GLU 17 CO 0.04 -0.95 0.42 0.42 -0.54 0.00 0.00 175.26 174.65 2kg2 s ILE 18 N 2.06 5.21 0.31 -3.70 1.09 -0.64 -4.68 121.20 120.85 2kg2 s ILE 18 Ca 0.08 0.79 -0.03 0.00 -1.10 0.00 0.00 60.65 60.39 2kg2 s ILE 18 Cb -0.16 -3.75 -0.04 0.00 -1.06 0.00 0.00 42.46 37.44 2kg2 s ILE 18 CO -0.30 0.30 0.55 -1.00 -0.10 0.00 0.00 174.94 174.39 2kg2 s HIS 19 N 0.92 3.49 -0.04 3.97 3.76 -1.26 -0.57 115.29 125.57 2kg2 s HIS 19 Ca 0.22 0.53 -0.37 0.00 -0.15 0.00 0.00 55.06 55.28 2kg2 s HIS 19 Cb -0.15 -2.02 -0.16 0.00 1.11 0.00 0.00 32.58 31.37 2kg2 s HIS 19 CO 0.08 0.14 1.55 0.36 -0.85 0.00 0.00 174.74 176.02 2kg2 n LYS 20 N -1.28 1.35 -4.09 1.40 2.85 -0.29 -4.75 118.16 113.35 2kg2 n LYS 20 Ca -0.03 0.49 -0.33 0.00 -1.05 0.00 0.00 58.31 57.39 2kg2 n LYS 20 Cb 0.55 -2.18 -0.16 0.00 -0.65 0.00 0.00 35.03 32.59 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 1.85 2.35 -0.29 -5.58 2.96 -1.00 -5.03 118.68 113.95 2kg2 s LEU 21 Ca 0.89 -0.69 -0.10 0.00 -0.22 0.00 0.00 54.13 54.00 2kg2 s LEU 21 Cb -0.94 -1.52 -0.04 0.00 0.50 0.00 0.00 46.19 44.20 2kg2 s LEU 21 CO 0.52 -0.02 0.17 -0.13 -1.32 0.00 0.00 176.35 175.57 2kg2 s ARG 22 N 1.29 3.74 -0.29 1.98 0.52 -1.26 -0.24 118.95 124.70 2kg2 s ARG 22 Ca 0.04 -0.45 0.03 0.00 -0.52 0.00 0.00 55.73 54.82 2kg2 s ARG 22 Cb -0.14 -3.61 0.08 0.00 0.52 0.00 0.00 34.95 31.80 2kg2 s ARG 22 CO -0.11 -0.26 -0.02 -0.65 0.02 0.00 0.00 175.30 174.28 2kg2 s GLN 23 N 1.71 1.72 6.49 3.54 -0.21 -0.14 -4.98 119.66 127.79 2kg2 s GLN 23 Ca 0.06 -1.49 0.00 0.00 0.02 0.00 0.00 55.36 53.96 2kg2 s GLN 23 Cb -0.16 -2.90 0.00 0.00 1.00 0.00 0.00 33.01 30.94 2kg2 s GLN 23 CO 0.09 -0.75 0.00 0.41 -2.12 0.00 0.00 175.29 172.91 2kg2 n GLY 24 N 4.43 2.00 0.94 3.09 0.00 -1.26 -0.71 105.19 113.68 2kg2 n GLY 24 Ca -0.06 0.18 0.12 0.00 0.00 0.00 0.00 46.02 46.26 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 3.32 2.25 -4.48 1.61 1.02 -1.26 -4.93 120.64 118.17 2kg2 n GLU 25 Ca 0.00 -1.87 -0.25 0.00 -0.02 0.00 0.00 57.16 55.03 2kg2 n GLU 25 Cb 0.00 -1.48 -0.10 0.00 -0.02 0.00 0.00 31.44 29.84 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 -1.69 3.69 -0.21 1.62 0.01 0.11 -5.08 114.94 113.38 2kg2 s ASN 26 Ca 0.35 -1.07 0.01 0.00 -0.71 0.00 0.00 52.86 51.44 2kg2 s ASN 26 Cb 0.21 -0.34 0.04 0.00 0.41 0.00 0.00 41.25 41.57 2kg2 s ASN 26 CO 0.30 -0.05 -0.12 -0.22 -1.51 0.00 0.00 177.10 175.51 2kg2 s LEU 27 N -3.55 2.56 0.18 0.60 1.98 -1.26 -0.96 118.68 118.23 2kg2 s LEU 27 Ca 0.31 -1.00 0.08 0.00 -2.89 0.00 0.00 54.13 50.63 2kg2 s LEU 27 Cb -0.03 -1.34 -0.04 0.00 0.66 0.00 0.00 46.19 45.44 2kg2 s LEU 27 CO 0.16 -0.14 -0.16 -0.63 -1.89 0.00 0.00 176.35 173.69 2kg2 s ILE 28 N 1.31 1.72 -2.27 6.68 1.01 0.67 -4.05 121.20 126.28 2kg2 s ILE 28 Ca -0.03 -2.07 0.20 0.00 0.00 0.00 0.00 60.65 58.76 2kg2 s ILE 28 Cb -0.17 -1.92 0.45 0.00 0.01 0.00 0.00 42.46 40.82 2kg2 s ILE 28 CO -0.08 -0.49 1.45 0.18 0.00 0.00 0.00 174.94 176.00 2kg2 n LEU 29 N -0.07 2.66 0.00 2.97 7.99 -1.26 -2.39 117.00 126.90 2kg2 n LEU 29 Ca -0.10 -1.20 0.00 0.00 -0.01 0.00 0.00 56.01 54.70 2kg2 n LEU 29 Cb 0.59 -0.23 0.00 0.00 -0.11 0.00 0.00 43.42 43.67 2kg2 n LEU 29 CO 0.32 0.60 0.00 0.61 -1.51 0.00 0.00 177.39 177.41 2kg2 n GLY 30 N 1.33 2.35 3.94 -0.72 0.00 -1.26 -4.03 105.19 106.80 2kg2 n GLY 30 Ca 0.18 -0.49 -0.25 0.00 0.00 0.00 0.00 46.02 45.46 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 -0.19 3.13 0.38 1.61 -0.71 -1.26 -2.97 117.98 117.96 2kg2 s PHE 31 Ca 0.00 0.40 0.08 0.00 -1.04 0.00 0.00 56.93 56.36 2kg2 s PHE 31 Cb 0.00 -2.70 -0.07 0.00 -1.21 0.00 0.00 43.02 39.04 2kg2 s PHE 31 CO 0.00 -0.80 -0.03 -1.12 -1.34 0.00 0.00 175.22 171.93 2kg2 s SER 32 N -4.33 3.71 0.27 1.98 0.01 0.22 -4.89 113.70 110.66 2kg2 s SER 32 Ca 0.54 -1.31 0.07 0.00 1.31 0.00 0.00 55.95 56.56 2kg2 s SER 32 Cb -0.10 -0.36 -0.06 0.00 0.21 0.00 0.00 66.02 65.71 2kg2 s SER 32 CO 0.42 -0.37 -0.07 0.27 0.41 0.00 0.00 173.24 173.90 2kg2 s ILE 33 N -2.72 1.65 -0.03 1.44 -4.36 -1.26 -1.24 121.20 114.69 2kg2 s ILE 33 Ca 0.34 -2.13 0.12 0.00 -0.26 0.00 0.00 60.65 58.72 2kg2 s ILE 33 Cb 0.07 -2.42 -0.19 0.00 1.25 0.00 0.00 42.46 41.18 2kg2 s ILE 33 CO 0.17 -0.32 0.25 0.61 0.24 0.00 0.00 174.94 175.89 2kg2 n GLY 34 N -0.57 -0.56 0.00 6.27 0.00 0.98 -4.58 105.19 106.73 2kg2 n GLY 34 Ca -0.06 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 45.68 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 1.85 2.42 0.00 -0.02 0.00 -1.26 -4.92 105.19 103.26 2kg2 n GLY 35 Ca -0.04 -2.11 0.00 0.00 0.00 0.00 0.00 46.02 43.87 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 -1.16 1.95 0.27 -0.02 0.00 -1.24 -2.89 105.19 102.11 2kg2 n GLY 36 Ca 0.00 -0.06 0.15 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 0.28 0.00 -0.61 -2.65 -1.81 -1.55 117.51 111.17 2kg2 h ILE 37 Ca 0.00 -0.55 0.00 0.00 1.03 0.00 0.00 64.86 65.34 2kg2 h ILE 37 Cb 0.00 1.43 0.00 0.00 -2.05 0.00 0.00 36.82 36.20 2kg2 h ILE 37 CO 0.00 0.08 0.00 -0.78 0.03 0.00 0.00 178.15 177.48 2kg2 h ASP 38 N 0.00 0.00 -1.64 2.16 3.58 -1.94 -3.45 116.42 115.14 2kg2 h ASP 38 Ca -0.00 0.00 -0.43 0.00 0.42 0.00 0.00 57.03 57.02 2kg2 h ASP 38 Cb 0.42 0.00 0.01 0.00 1.72 0.00 0.00 39.33 41.48 2kg2 h ASP 38 CO 0.01 0.00 -0.31 -1.10 -2.88 0.00 0.00 179.24 174.96 2kg2 s GLN 39 N -3.22 2.98 -0.33 0.28 -1.52 -0.58 -5.03 119.66 112.24 2kg2 s GLN 39 Ca 0.07 -1.12 -0.07 0.00 -1.95 0.00 0.00 55.36 52.29 2kg2 s GLN 39 Cb 0.11 -2.78 0.02 0.00 -0.22 0.00 0.00 33.01 30.14 2kg2 s GLN 39 CO 0.50 -0.09 0.12 0.34 -0.25 0.00 0.00 175.29 175.91 2kg2 s ASP 40 N -4.25 5.33 0.60 5.90 -1.08 -1.26 -4.93 116.67 116.99 2kg2 s ASP 40 Ca 0.49 -0.94 0.29 0.00 -0.52 0.00 0.00 52.55 51.88 2kg2 s ASP 40 Cb -0.10 -1.91 1.59 0.00 -1.46 0.00 0.00 42.92 41.05 2kg2 s ASP 40 CO 0.32 -0.28 1.99 1.55 0.52 0.00 0.00 175.17 179.26 2kg2 h PRO 41 N 8.27 0.00 -0.21 4.34 0.13 -1.88 0.22 132.00 142.86 2kg2 h PRO 41 Ca -0.27 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.79 2kg2 h PRO 41 Cb 1.10 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.22 2kg2 h PRO 41 CO 0.62 0.00 -0.20 0.77 -0.23 0.00 0.00 178.00 178.96 2kg2 h SER 42 N 0.00 0.37 -0.25 1.44 0.02 -1.86 -2.76 113.55 110.51 2kg2 h SER 42 Ca 0.13 -0.10 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 2kg2 h SER 42 Cb 0.81 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 63.25 2kg2 h SER 42 CO -0.00 0.58 0.00 0.00 -1.14 0.00 0.00 176.83 176.27 2kg2 n GLN 43 N -4.17 2.77 -4.02 3.45 10.64 0.03 -4.88 117.38 121.19 2kg2 n GLN 43 Ca -0.00 -2.41 -0.35 0.00 -1.83 0.00 0.00 57.00 52.40 2kg2 n GLN 43 Cb 0.35 -1.53 -0.07 0.00 -0.86 0.00 0.00 30.24 28.14 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 -1.59 6.04 0.11 2.61 0.02 -1.00 -4.99 114.94 116.14 2kg2 s ASN 44 Ca 0.31 0.33 -0.17 0.00 -1.02 0.00 0.00 52.86 52.31 2kg2 s ASN 44 Cb 0.22 -1.86 -0.05 0.00 0.02 0.00 0.00 41.25 39.58 2kg2 s ASN 44 CO 0.10 0.35 1.57 1.55 0.02 0.00 0.00 177.10 180.70 2kg2 h PRO 45 N 4.66 0.55 -0.21 -0.60 0.13 -1.93 -2.59 132.00 132.02 2kg2 h PRO 45 Ca -0.52 -0.16 0.00 0.00 -0.87 0.00 0.00 66.00 64.45 2kg2 h PRO 45 Cb 1.21 -0.06 0.00 0.00 0.13 0.00 0.00 31.00 32.28 2kg2 h PRO 45 CO 0.60 0.66 0.00 1.19 -0.23 0.00 0.00 178.00 180.22 2kg2 n PHE 46 N -4.58 0.64 0.00 1.56 3.72 -1.26 -4.31 117.46 113.24 2kg2 n PHE 46 Ca -0.02 -0.82 0.00 0.00 -0.05 0.00 0.00 57.45 56.56 2kg2 n PHE 46 Cb 0.23 -0.23 0.00 0.00 -0.94 0.00 0.00 39.48 38.55 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 -0.54 0.33 0.03 4.37 2.88 -1.19 -4.67 113.62 114.84 2kg2 n SER 47 Ca 0.18 -0.39 0.09 0.00 -1.33 0.00 0.00 58.87 57.41 2kg2 n SER 47 Cb 0.74 0.85 0.37 0.00 -0.75 0.00 0.00 64.21 65.42 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 -0.88 0.05 0.18 -1.46 0.28 -0.98 -2.08 120.64 115.74 2kg2 n GLU 48 Ca 0.00 0.27 0.03 0.00 -0.16 0.00 0.00 57.16 57.29 2kg2 n GLU 48 Cb 0.00 -1.58 0.39 0.00 1.43 0.00 0.00 31.44 31.68 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 0.06 -2.35 -1.84 3.58 -1.86 -3.45 116.42 110.55 2kg2 h ASP 49 Ca 0.00 -0.02 -0.02 0.00 0.42 0.00 0.00 57.03 57.41 2kg2 h ASP 49 Cb 0.30 -0.01 -0.00 0.00 1.72 0.00 0.00 39.33 41.33 2kg2 h ASP 49 CO 0.00 0.34 -0.02 0.29 -2.88 0.00 0.00 179.24 176.97 2kg2 n LYS 50 N -4.18 0.50 -0.05 0.28 4.76 -0.89 -5.03 118.16 113.56 2kg2 n LYS 50 Ca -0.02 -0.13 0.02 0.00 -2.87 0.00 0.00 58.31 55.31 2kg2 n LYS 50 Cb 0.35 0.09 0.05 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 -0.03 0.85 -2.80 -0.18 -2.24 -1.26 -4.78 114.28 103.84 2kg2 n THR 51 Ca 0.00 -0.92 -0.36 0.00 -2.27 0.00 0.00 64.05 60.50 2kg2 n THR 51 Cb 0.02 0.59 -0.07 0.00 -2.10 0.00 0.00 70.33 68.78 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 -0.90 7.20 0.00 3.42 2.15 -1.26 -4.85 116.67 122.43 2kg2 s ASP 52 Ca 0.07 1.78 0.00 0.00 0.43 0.00 0.00 52.55 54.84 2kg2 s ASP 52 Cb 0.04 -2.56 0.00 0.00 -0.30 0.00 0.00 42.92 40.10 2kg2 s ASP 52 CO 0.05 -0.17 0.00 0.29 -0.17 0.00 0.00 175.17 175.18 2kg2 n LYS 53 N 0.15 3.59 0.00 4.34 4.76 -1.26 -4.86 118.16 124.88 2kg2 n LYS 53 Ca 0.04 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.48 2kg2 n LYS 53 Cb 0.51 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.70 2kg2 n LYS 53 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2kg2 n GLY 54 N 5.00 1.47 3.69 0.72 0.00 -1.26 -4.90 105.19 109.91 2kg2 n GLY 54 Ca 0.00 -1.74 -0.42 0.00 0.00 0.00 0.00 46.02 43.86 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 -2.59 4.43 0.10 -0.61 -1.09 -1.23 -3.69 121.20 116.51 2kg2 s ILE 55 Ca 0.00 1.74 0.10 0.00 -2.23 0.00 0.00 60.65 60.25 2kg2 s ILE 55 Cb 0.00 -4.12 -0.04 0.00 -1.58 0.00 0.00 42.46 36.73 2kg2 s ILE 55 CO 0.00 0.03 -0.24 -0.72 -1.23 0.00 0.00 174.94 172.77 2kg2 s TYR 56 N 1.92 2.10 0.08 3.97 -0.85 -1.14 0.72 117.35 124.14 2kg2 s TYR 56 Ca 0.54 -0.40 -0.30 0.00 -0.52 0.00 0.00 57.07 56.39 2kg2 s TYR 56 Cb -0.23 -1.16 -0.06 0.00 0.38 0.00 0.00 41.96 40.89 2kg2 s TYR 56 CO 0.22 0.25 1.18 0.08 -1.52 0.00 0.00 175.55 175.76 2kg2 s VAL 57 N -1.04 4.02 -0.05 -3.49 1.01 -0.71 -0.01 120.40 120.13 2kg2 s VAL 57 Ca 0.11 1.49 0.15 0.00 0.00 0.00 0.00 61.98 63.73 2kg2 s VAL 57 Cb -0.10 -3.96 -0.22 0.00 0.00 0.00 0.00 36.38 32.10 2kg2 s VAL 57 CO 0.05 0.14 0.27 0.35 0.00 0.00 0.00 175.10 175.91 2kg2 n THR 58 N 3.67 0.22 -3.68 3.92 -2.24 -0.37 -0.61 114.28 115.18 2kg2 n THR 58 Ca 0.08 -0.41 -0.14 0.00 -2.27 0.00 0.00 64.05 61.31 2kg2 n THR 58 Cb 0.46 -0.02 -0.09 0.00 -2.10 0.00 0.00 70.33 68.59 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 -2.90 0.66 0.56 -0.78 0.52 -1.23 -4.83 118.95 110.95 2kg2 s ARG 59 Ca -0.06 0.58 0.05 0.00 -0.52 0.00 0.00 55.73 55.79 2kg2 s ARG 59 Cb 0.09 0.32 0.05 0.00 0.52 0.00 0.00 34.95 35.93 2kg2 s ARG 59 CO 0.62 -0.11 0.45 1.33 0.02 0.00 0.00 175.30 177.61 2kg2 n VAL 60 N 2.44 0.00 -2.67 3.52 0.24 -1.26 0.69 118.33 121.29 2kg2 n VAL 60 Ca -0.15 -2.21 -0.42 0.00 -2.04 0.00 0.00 64.34 59.52 2kg2 n VAL 60 Cb 0.56 -0.05 -0.03 0.00 -1.47 0.00 0.00 33.84 32.86 2kg2 n VAL 60 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 2kg2 s SER 61 N -4.32 7.26 0.41 -1.34 0.15 -1.16 -4.69 113.70 110.02 2kg2 s SER 61 Ca 0.34 1.60 0.18 0.00 0.70 0.00 0.00 55.95 58.77 2kg2 s SER 61 Cb -0.03 -2.56 1.00 0.00 -1.71 0.00 0.00 66.02 62.72 2kg2 s SER 61 CO 0.22 -0.40 1.50 1.05 1.20 0.00 0.00 173.24 176.80 2kg2 h GLU 62 N 7.03 0.00 0.00 5.44 4.11 -1.98 -2.84 114.58 126.35 2kg2 h GLU 62 Ca -0.34 0.00 -0.10 0.00 0.07 0.00 0.00 59.36 58.98 2kg2 h GLU 62 Cb 1.17 0.00 -0.09 0.00 0.50 0.00 0.00 28.75 30.33 2kg2 h GLU 62 CO 0.83 0.00 -0.10 0.41 0.07 0.00 0.00 179.01 180.22 2kg2 n GLY 63 N -1.26 0.40 0.00 1.06 0.00 -1.26 -5.08 105.19 99.04 2kg2 n GLY 63 Ca -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.93 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 -0.71 4.81 0.23 -0.02 0.00 -1.07 -4.99 105.19 103.44 2kg2 n GLY 64 Ca -0.12 -2.17 0.04 0.00 0.00 0.00 0.00 46.02 43.77 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 0.08 0.28 1.61 0.13 -1.85 -1.63 132.00 130.62 2kg2 h PRO 65 Ca 0.00 -0.02 -0.01 0.00 -0.87 0.00 0.00 66.00 65.10 2kg2 h PRO 65 Cb 0.00 -0.01 -0.01 0.00 0.13 0.00 0.00 31.00 31.11 2kg2 h PRO 65 CO 0.00 0.26 -0.27 0.00 -0.23 0.00 0.00 178.00 177.76 2kg2 h ALA 66 N 1.75 -0.98 -0.06 -0.56 0.00 -1.87 0.15 119.26 117.70 2kg2 h ALA 66 Ca 0.01 -0.10 -0.13 0.00 0.00 0.00 0.00 54.91 54.69 2kg2 h ALA 66 Cb 0.36 0.50 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 2kg2 h ALA 66 CO 0.02 -0.99 -0.54 1.05 0.00 0.00 0.00 179.25 178.80 2kg2 h GLU 67 N -0.55 0.17 -1.00 0.00 4.11 -1.62 0.34 114.58 116.03 2kg2 h GLU 67 Ca -0.04 -0.10 0.01 0.00 0.07 0.00 0.00 59.36 59.30 2kg2 h GLU 67 Cb 0.47 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.68 2kg2 h GLU 67 CO -0.02 0.67 0.66 0.82 0.07 0.00 0.00 179.01 181.20 2kg2 h ILE 68 N 0.13 1.24 0.21 -1.06 1.08 -1.17 -2.86 117.51 115.08 2kg2 h ILE 68 Ca 0.00 -0.46 -0.33 0.00 -0.39 0.00 0.00 64.86 63.69 2kg2 h ILE 68 Cb 0.99 -0.21 0.03 0.00 -3.07 0.00 0.00 36.82 34.55 2kg2 h ILE 68 CO 0.08 0.24 -1.48 0.00 -0.69 0.00 0.00 178.15 176.31 2kg2 h ALA 69 N 1.37 -0.04 0.00 1.87 0.00 -0.52 -3.48 119.26 118.46 2kg2 h ALA 69 Ca 0.37 -0.92 0.00 0.00 0.00 0.00 0.00 54.91 54.36 2kg2 h ALA 69 Cb -0.13 0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.85 2kg2 h ALA 69 CO -0.09 0.82 0.00 0.41 0.00 0.00 0.00 179.25 180.40 2kg2 n GLY 70 N 1.70 0.40 3.70 0.00 0.00 -0.50 -4.76 105.19 105.73 2kg2 n GLY 70 Ca -0.16 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.45 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 4.27 0.13 0.99 2.96 0.11 -4.97 118.68 122.17 2kg2 s LEU 71 Ca 0.00 1.36 0.09 0.00 -0.22 0.00 0.00 54.13 55.35 2kg2 s LEU 71 Cb 0.00 -3.33 -0.04 0.00 0.50 0.00 0.00 46.19 43.32 2kg2 s LEU 71 CO 0.00 -0.30 -0.15 -1.10 -1.32 0.00 0.00 176.35 173.48 2kg2 s GLN 72 N 1.48 1.89 0.12 1.98 -1.52 -1.26 -3.82 119.66 118.52 2kg2 s GLN 72 Ca 0.43 -1.20 -0.31 0.00 -1.95 0.00 0.00 55.36 52.33 2kg2 s GLN 72 Cb -0.18 -2.14 -0.08 0.00 -0.22 0.00 0.00 33.01 30.39 2kg2 s GLN 72 CO 0.19 0.47 1.39 0.42 -0.25 0.00 0.00 175.29 177.51 2kg2 s ILE 73 N -1.32 3.26 0.00 1.08 1.01 -1.26 -3.06 121.20 120.91 2kg2 s ILE 73 Ca 0.20 0.91 0.00 0.00 0.00 0.00 0.00 60.65 61.76 2kg2 s ILE 73 Cb -0.10 -3.58 0.00 0.00 0.01 0.00 0.00 42.46 38.79 2kg2 s ILE 73 CO 0.12 0.07 0.00 0.61 0.00 0.00 0.00 174.94 175.74 2kg2 n GLY 74 N 3.45 0.72 3.66 6.18 0.00 0.22 -5.00 105.19 114.40 2kg2 n GLY 74 Ca 0.11 0.00 -0.35 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 -2.57 5.84 -0.24 1.61 1.01 -1.17 -4.74 116.67 116.40 2kg2 s ASP 75 Ca 0.00 0.11 -0.29 0.00 0.71 0.00 0.00 52.55 53.08 2kg2 s ASP 75 Cb 0.00 -2.02 0.01 0.00 1.01 0.00 0.00 42.92 41.92 2kg2 s ASP 75 CO 0.00 0.15 1.06 -0.54 0.21 0.00 0.00 175.17 176.05 2kg2 s LYS 76 N 0.53 4.22 -0.21 8.23 1.02 -1.14 -1.74 119.74 130.65 2kg2 s LYS 76 Ca 0.05 1.32 -0.25 0.00 0.02 0.00 0.00 55.97 57.11 2kg2 s LYS 76 Cb -0.12 -3.67 -0.01 0.00 -0.52 0.00 0.00 37.83 33.51 2kg2 s LYS 76 CO 0.00 -0.69 0.83 0.42 -0.92 0.00 0.00 175.35 175.00 2kg2 s ILE 77 N 3.31 4.86 -0.69 2.17 1.01 0.22 -0.01 121.20 132.07 2kg2 s ILE 77 Ca 0.45 1.61 0.09 0.00 0.00 0.00 0.00 60.65 62.80 2kg2 s ILE 77 Cb -0.15 -4.13 -0.04 0.00 0.01 0.00 0.00 42.46 38.15 2kg2 s ILE 77 CO 0.08 -0.03 0.52 0.23 0.00 0.00 0.00 174.94 175.74 2kg2 n MET 78 N 5.64 2.90 -3.69 2.79 2.81 0.13 -3.88 117.12 123.82 2kg2 n MET 78 Ca 0.05 -0.35 -0.11 0.00 -1.81 0.00 0.00 57.70 55.48 2kg2 n MET 78 Cb 0.48 -1.01 -0.09 0.00 -0.71 0.00 0.00 33.22 31.89 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 -1.53 0.54 -0.05 0.03 -0.44 -1.00 -0.91 119.66 116.31 2kg2 s GLN 79 Ca 0.06 0.83 -0.01 0.00 -2.50 0.00 0.00 55.36 53.74 2kg2 s GLN 79 Cb 0.07 0.15 0.03 0.00 -1.64 0.00 0.00 33.01 31.62 2kg2 s GLN 79 CO 0.29 -0.12 0.01 0.08 0.50 0.00 0.00 175.29 176.06 2kg2 s VAL 80 N 0.92 0.23 0.00 1.34 1.01 -1.25 0.11 120.40 122.75 2kg2 s VAL 80 Ca -0.05 0.17 0.00 0.00 0.00 0.00 0.00 61.98 62.10 2kg2 s VAL 80 Cb -0.06 -0.39 0.00 0.00 0.00 0.00 0.00 36.38 35.93 2kg2 s VAL 80 CO -0.08 0.21 0.00 -3.20 0.00 0.00 0.00 175.10 172.04 2kg2 n ASN 81 N 4.88 0.00 0.00 3.32 4.05 0.23 -0.27 115.26 127.47 2kg2 n ASN 81 Ca -0.12 0.00 0.00 0.00 0.45 0.00 0.00 54.58 54.91 2kg2 n ASN 81 Cb 0.50 0.00 0.00 0.00 1.23 0.00 0.00 39.78 41.51 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 0.00 0.10 0.01 8.20 0.00 -1.26 -4.32 105.19 107.92 2kg2 n GLY 82 Ca 0.00 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.13 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 0.00 0.03 -1.67 1.61 4.27 0.63 -5.08 117.44 117.22 2kg2 n TRP 83 Ca 0.00 0.01 -0.00 0.00 -3.89 0.00 0.00 57.50 53.62 2kg2 n TRP 83 Cb 0.00 -0.30 -0.00 0.00 -1.36 0.00 0.00 31.31 29.64 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 -1.94 -5.39 -0.52 -0.67 2.03 -1.25 -4.92 116.55 103.88 2kg2 n ASP 84 Ca -0.00 0.88 0.05 0.00 0.52 0.00 0.00 54.79 56.24 2kg2 n ASP 84 Cb 0.47 -3.03 0.11 0.00 -0.72 0.00 0.00 41.12 37.95 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 0.87 2.28 0.14 -0.67 0.00 -0.09 -4.67 117.12 114.99 2kg2 n MET 85 Ca -0.01 -1.77 0.17 0.00 -0.00 0.00 0.00 57.70 56.09 2kg2 n MET 85 Cb 0.02 -1.22 0.76 0.00 0.00 0.00 0.00 33.22 32.77 2kg2 n MET 85 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 2kg2 h THR 86 N 1.81 0.60 -2.38 1.12 1.03 -1.27 -3.34 112.91 110.47 2kg2 h THR 86 Ca 0.00 0.00 -0.45 0.00 -0.01 0.00 0.00 66.41 65.95 2kg2 h THR 86 Cb 0.63 0.81 -0.36 0.00 -1.07 0.00 0.00 68.15 68.16 2kg2 h THR 86 CO 0.00 0.00 -0.73 -0.32 -0.01 0.00 0.00 175.52 174.46 2kg2 s MET 87 N -4.79 0.39 -0.01 0.00 0.00 -1.26 -4.19 119.30 109.43 2kg2 s MET 87 Ca -0.05 -0.63 -0.25 0.00 0.00 0.00 0.00 55.69 54.76 2kg2 s MET 87 Cb 0.17 -0.94 0.06 0.00 0.00 0.00 0.00 34.83 34.11 2kg2 s MET 87 CO 0.62 -1.10 0.56 0.54 0.00 0.00 0.00 175.02 175.64 2kg2 s VAL 88 N 1.84 0.02 0.61 10.11 0.11 -1.25 -5.05 120.40 126.79 2kg2 s VAL 88 Ca 0.12 -0.16 -0.15 0.00 -2.93 0.00 0.00 61.98 58.87 2kg2 s VAL 88 Cb -0.17 -0.92 -0.03 0.00 -1.53 0.00 0.00 36.38 33.73 2kg2 s VAL 88 CO -0.22 -0.09 1.06 0.42 -3.33 0.00 0.00 175.10 172.95 2kg2 s THR 89 N -1.68 3.84 0.25 5.04 -4.23 -1.26 -3.54 115.64 114.07 2kg2 s THR 89 Ca -0.09 0.82 -0.03 0.00 -1.18 0.00 0.00 61.69 61.21 2kg2 s THR 89 Cb -0.01 -3.38 0.23 0.00 1.34 0.00 0.00 72.50 70.68 2kg2 s THR 89 CO 0.05 -0.56 1.74 -0.74 -0.54 0.00 0.00 174.62 174.56 2kg2 h HIS 90 N 0.24 0.58 -0.29 3.99 2.76 -1.91 0.93 115.15 121.46 2kg2 h HIS 90 Ca -0.46 0.04 -0.01 0.00 -2.20 0.00 0.00 60.37 57.74 2kg2 h HIS 90 Cb 1.22 -0.14 -0.01 0.00 1.55 0.00 0.00 27.41 30.03 2kg2 h HIS 90 CO 0.59 0.08 0.15 0.22 -1.30 0.00 0.00 177.93 177.68 2kg2 h ASP 91 N 0.48 0.37 0.74 3.26 1.82 -2.00 0.58 116.42 121.67 2kg2 h ASP 91 Ca 0.44 -0.10 -0.19 0.00 -0.39 0.00 0.00 57.03 56.79 2kg2 h ASP 91 Cb 0.66 -0.10 -0.02 0.00 0.68 0.00 0.00 39.33 40.56 2kg2 h ASP 91 CO -0.40 0.37 -0.87 1.56 -1.61 0.00 0.00 179.24 178.28 2kg2 h GLN 92 N 0.35 0.08 -0.22 0.28 7.50 -1.81 -3.26 115.11 118.04 2kg2 h GLN 92 Ca 0.10 -0.10 -0.15 0.00 0.50 0.00 0.00 58.65 59.00 2kg2 h GLN 92 Cb 0.08 0.03 0.00 0.00 0.05 0.00 0.00 27.48 27.65 2kg2 h GLN 92 CO -0.02 0.90 -0.46 0.00 -1.50 0.00 0.00 178.83 177.76 2kg2 h ALA 93 N 1.06 0.35 -0.82 3.87 0.00 -0.56 -3.23 119.26 119.93 2kg2 h ALA 93 Ca -0.03 -0.48 0.16 0.00 0.00 0.00 0.00 54.91 54.57 2kg2 h ALA 93 Cb 1.52 -0.05 -0.10 0.00 0.00 0.00 0.00 17.79 19.15 2kg2 h ALA 93 CO 0.12 0.49 0.38 0.00 0.00 0.00 0.00 179.25 180.24 2kg2 h ARG 94 N 0.40 0.50 -2.05 0.00 2.47 -0.92 -0.01 114.38 114.77 2kg2 h ARG 94 Ca 0.00 -0.03 -0.58 0.00 -1.26 0.00 0.00 59.98 58.12 2kg2 h ARG 94 Cb 1.06 -0.11 -0.20 0.00 -1.65 0.00 0.00 29.97 29.07 2kg2 h ARG 94 CO 0.10 0.33 0.68 0.36 0.56 0.00 0.00 179.97 182.00 2kg2 n LYS 95 N -4.95 2.68 0.01 0.04 2.85 -1.22 -2.09 118.16 115.49 2kg2 n LYS 95 Ca 0.17 -2.72 0.00 0.00 -1.05 0.00 0.00 58.31 54.71 2kg2 n LYS 95 Cb 0.47 -2.21 0.00 0.00 -0.65 0.00 0.00 35.03 32.64 2kg2 n LYS 95 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 177.40 175.22 2kg2 n ARG 96 N 0.61 0.00 0.05 -1.58 3.00 -0.20 -4.83 116.66 113.72 2kg2 n ARG 96 Ca 0.51 0.00 0.10 0.00 -0.00 0.00 0.00 57.85 58.46 2kg2 n ARG 96 Cb 0.46 0.00 -0.07 0.00 0.00 0.00 0.00 32.46 32.85 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 -2.56 0.52 -0.05 6.15 -0.00 -0.19 -4.04 117.00 116.84 2kg2 n LEU 97 Ca 0.00 0.20 0.03 0.00 -0.00 0.00 0.00 56.01 56.24 2kg2 n LEU 97 Cb 0.00 -0.02 0.04 0.00 -0.00 0.00 0.00 43.42 43.44 2kg2 n LEU 97 CO 0.00 -0.09 0.48 1.07 -0.00 0.00 0.00 177.39 178.85 2kg2 n THR 98 N -2.53 1.10 -1.26 1.47 5.66 -0.89 -4.51 114.28 113.31 2kg2 n THR 98 Ca -0.03 -1.21 -0.29 0.00 -3.05 0.00 0.00 64.05 59.47 2kg2 n THR 98 Cb 0.58 0.34 0.20 0.00 -1.55 0.00 0.00 70.33 69.90 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 -1.39 -0.11 0.00 1.09 -2.85 -1.07 -4.69 119.74 110.72 2kg2 s LYS 99 Ca 0.09 0.16 0.14 0.00 -1.00 0.00 0.00 55.97 55.37 2kg2 s LYS 99 Cb 0.08 -1.71 0.10 0.00 -2.06 0.00 0.00 37.83 34.25 2kg2 s LYS 99 CO 0.01 -3.02 0.94 2.89 0.10 0.00 0.00 175.35 176.27 2kg2 n ARG 100 N -4.31 1.10 0.19 1.78 1.85 -1.26 -4.21 116.66 111.80 2kg2 n ARG 100 Ca 0.09 -1.30 0.07 0.00 -1.00 0.00 0.00 57.85 55.72 2kg2 n ARG 100 Cb 0.59 -1.27 0.18 0.00 -1.05 0.00 0.00 32.46 30.90 2kg2 n ARG 100 CO 0.00 0.00 0.00 1.03 -0.01 0.00 0.00 177.63 178.65 2kg2 h SER 101 N 2.72 0.00 -3.71 2.89 0.87 -1.94 -3.46 113.55 110.92 2kg2 h SER 101 Ca 0.00 0.00 -0.49 0.00 -1.23 0.00 0.00 61.79 60.07 2kg2 h SER 101 Cb 0.59 0.00 0.04 0.00 -0.44 0.00 0.00 62.40 62.59 2kg2 h SER 101 CO 0.00 0.27 0.16 -1.61 -0.53 0.00 0.00 176.83 175.13 2kg2 s GLU 102 N -3.19 3.54 0.00 2.24 0.41 -1.26 -5.04 118.70 115.40 2kg2 s GLU 102 Ca 0.04 0.29 0.00 0.00 -0.41 0.00 0.00 54.97 54.89 2kg2 s GLU 102 Cb 0.07 -2.32 0.00 0.00 -1.78 0.00 0.00 34.13 30.10 2kg2 s GLU 102 CO 0.69 -0.28 0.00 -0.85 -0.49 0.00 0.00 175.26 174.34 2kg2 n GLU 103 N -2.35 0.00 -4.56 1.61 0.00 -1.26 -4.94 120.64 109.14 2kg2 n GLU 103 Ca 0.02 0.00 -0.34 0.00 0.00 0.00 0.00 57.16 56.84 2kg2 n GLU 103 Cb 0.55 0.00 -0.12 0.00 0.00 0.00 0.00 31.44 31.87 2kg2 n GLU 103 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.13 177.67 2kg2 s VAL 104 N -0.21 3.65 -0.03 3.84 0.11 -1.26 -1.14 120.40 125.36 2kg2 s VAL 104 Ca 0.00 -0.46 0.04 0.00 -2.93 0.00 0.00 61.98 58.63 2kg2 s VAL 104 Cb 0.00 -2.55 -0.01 0.00 -1.53 0.00 0.00 36.38 32.30 2kg2 s VAL 104 CO 0.00 0.53 -0.16 0.68 -3.33 0.00 0.00 175.10 172.82 2kg2 s VAL 105 N -0.03 1.36 -0.49 2.04 -7.23 0.27 -4.96 120.40 111.36 2kg2 s VAL 105 Ca -0.00 -0.69 -0.22 0.00 -1.81 0.00 0.00 61.98 59.25 2kg2 s VAL 105 Cb -0.13 -1.16 0.04 0.00 0.56 0.00 0.00 36.38 35.68 2kg2 s VAL 105 CO 0.03 0.39 0.77 -0.13 -0.31 0.00 0.00 175.10 175.85 2kg2 s ARG 106 N -0.07 3.31 0.10 4.82 0.52 -1.26 -1.62 118.95 124.75 2kg2 s ARG 106 Ca -0.01 -0.35 0.09 0.00 -0.52 0.00 0.00 55.73 54.94 2kg2 s ARG 106 Cb -0.10 -4.00 -0.04 0.00 0.52 0.00 0.00 34.95 31.33 2kg2 s ARG 106 CO 0.01 -1.21 -0.18 -0.51 0.02 0.00 0.00 175.30 173.43 2kg2 s LEU 107 N 3.25 2.69 -0.10 2.53 1.43 0.61 0.75 118.68 129.84 2kg2 s LEU 107 Ca 0.26 -0.53 0.03 0.00 -1.03 0.00 0.00 54.13 52.86 2kg2 s LEU 107 Cb -0.14 -1.55 0.01 0.00 0.03 0.00 0.00 46.19 44.54 2kg2 s LEU 107 CO 0.19 0.19 -0.20 -0.76 0.23 0.00 0.00 176.35 176.00 2kg2 s LEU 108 N -2.02 1.96 0.10 1.79 1.02 0.12 0.57 118.68 122.22 2kg2 s LEU 108 Ca 0.17 -0.50 0.10 0.00 0.02 0.00 0.00 54.13 53.93 2kg2 s LEU 108 Cb -0.11 -1.26 -0.04 0.00 0.02 0.00 0.00 46.19 44.81 2kg2 s LEU 108 CO 0.09 0.11 -0.25 0.68 0.02 0.00 0.00 176.35 177.00 2kg2 s VAL 109 N 0.51 2.09 -0.16 -1.59 -7.23 -0.27 0.18 120.40 113.93 2kg2 s VAL 109 Ca -0.16 -1.61 -0.02 0.00 -1.81 0.00 0.00 61.98 58.38 2kg2 s VAL 109 Cb -0.17 -1.84 -0.02 0.00 0.56 0.00 0.00 36.38 34.91 2kg2 s VAL 109 CO 0.06 0.12 -0.09 0.42 -0.31 0.00 0.00 175.10 175.30 2kg2 s THR 110 N -1.01 3.33 -0.34 5.32 -4.23 0.98 -0.72 115.64 118.97 2kg2 s THR 110 Ca 0.12 -0.55 -0.20 0.00 -1.18 0.00 0.00 61.69 59.88 2kg2 s THR 110 Cb -0.10 -2.44 -0.00 0.00 1.34 0.00 0.00 72.50 71.30 2kg2 s THR 110 CO 0.05 0.49 0.63 -0.13 -0.54 0.00 0.00 174.62 175.12 2kg2 s ARG 111 N 0.63 3.76 -0.24 3.99 0.52 0.61 -2.90 118.95 125.33 2kg2 s ARG 111 Ca -0.05 0.14 -0.08 0.00 -0.52 0.00 0.00 55.73 55.22 2kg2 s ARG 111 Cb -0.15 -3.78 -0.17 0.00 0.52 0.00 0.00 34.95 31.37 2kg2 s ARG 111 CO 0.03 -0.67 -0.12 1.04 0.02 0.00 0.00 175.30 175.60 2kg2 n GLN 112 N 5.98 0.64 -0.23 3.54 1.13 -1.26 -3.39 117.38 123.78 2kg2 n GLN 112 Ca -0.01 0.26 0.02 0.00 -1.94 0.00 0.00 57.00 55.33 2kg2 n GLN 112 Cb 0.49 -1.57 0.11 0.00 0.11 0.00 0.00 30.24 29.38 2kg2 n GLN 112 CO 0.00 0.00 0.00 0.43 -1.44 0.00 0.00 177.06 176.05 2kg2 n SER 113 N -3.77 2.13 0.13 1.08 7.64 -1.26 -3.73 113.62 115.84 2kg2 n SER 113 Ca -0.45 -2.22 -0.24 0.00 1.01 0.00 0.00 58.87 56.97 2kg2 n SER 113 Cb 0.93 -0.49 -0.16 0.00 -1.01 0.00 0.00 64.21 63.48 2kg2 n SER 113 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 2kg2 h LEU 114 N 1.14 0.78 -8.37 -3.43 5.85 -1.90 -3.48 115.31 105.89 2kg2 h LEU 114 Ca 0.00 -0.93 -0.20 0.00 0.84 0.00 0.00 57.88 57.60 2kg2 h LEU 114 Cb 0.81 -0.25 -0.06 0.00 0.37 0.00 0.00 40.66 41.53 2kg2 h LEU 114 CO 0.12 1.69 -0.06 0.00 -0.34 0.00 0.00 178.44 179.85 2kg2 s GLN 115 N -2.58 2.00 0.21 1.25 -2.07 -1.24 -5.16 119.66 112.08 2kg2 s GLN 115 Ca -0.11 -1.66 -0.19 0.00 -1.82 0.00 0.00 55.36 51.59 2kg2 s GLN 115 Cb 0.04 0.50 -0.08 0.00 -1.09 0.00 0.00 33.01 32.38 2kg2 s GLN 115 CO 0.92 -0.86 0.69 0.15 -1.32 0.00 0.00 175.29 174.87 2kg2 s LYS 116 N -2.86 4.19 0.73 9.60 -0.14 -1.26 -4.96 119.74 125.04 2kg2 s LYS 116 Ca 0.26 0.79 -0.03 0.00 -1.36 0.00 0.00 55.97 55.63 2kg2 s LYS 116 Cb -0.02 -2.88 0.15 0.00 -1.68 0.00 0.00 37.83 33.41 2kg2 s LYS 116 CO 0.18 0.40 1.00 0.00 -0.76 0.00 0.00 175.35 176.17 2kg2 n ALA 117 N 0.71 -0.12 -2.35 5.17 0.00 -1.26 -4.73 120.51 117.92 2kg2 n ALA 117 Ca -0.03 -1.80 -0.03 0.00 0.00 0.00 0.00 53.44 51.58 2kg2 n ALA 117 Cb 0.51 0.23 0.00 0.00 0.00 0.00 0.00 19.45 20.20 2kg2 n ALA 117 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 2kg2 n VAL 118 N -2.95 -8.32 -0.03 0.00 0.31 -1.26 -5.02 118.33 101.06 2kg2 n VAL 118 Ca 0.16 0.88 -0.00 0.00 -0.01 0.00 0.00 64.34 65.37 2kg2 n VAL 118 Cb 0.55 -6.08 -0.08 0.00 -0.91 0.00 0.00 33.84 27.32 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 0.01 1.39 -4.27 5.55 1.13 -1.26 -5.02 117.38 114.90 2kg2 n GLN 119 Ca 0.04 -0.05 -0.18 0.00 -1.94 0.00 0.00 57.00 54.87 2kg2 n GLN 119 Cb 0.17 -1.26 -0.15 0.00 0.11 0.00 0.00 30.24 29.10 2kg2 n GLN 119 CO 0.00 0.00 0.00 1.14 -1.44 0.00 0.00 177.06 176.76 2kg2 s GLN 120 N -2.49 0.71 -0.44 -1.09 -2.07 -1.26 -5.09 119.66 107.93 2kg2 s GLN 120 Ca -0.05 -0.24 -0.18 0.00 -1.82 0.00 0.00 55.36 53.08 2kg2 s GLN 120 Cb 0.05 -0.69 0.03 0.00 -1.09 0.00 0.00 33.01 31.31 2kg2 s GLN 120 CO 0.44 0.10 0.48 -1.12 -1.32 0.00 0.00 175.29 173.86 2kg2 s SER 121 N 0.12 6.21 0.01 12.60 0.01 -1.26 -4.99 113.70 126.40 2kg2 s SER 121 Ca -0.01 -0.71 -0.15 0.00 1.31 0.00 0.00 55.95 56.38 2kg2 s SER 121 Cb -0.06 -2.24 -0.08 0.00 0.21 0.00 0.00 66.02 63.85 2kg2 s SER 121 CO -0.00 -0.64 0.98 0.24 0.41 0.00 0.00 173.24 174.23 2kg2 h MET 122 N 8.78 -0.52 0.00 12.44 0.00 -2.06 -3.43 114.93 130.14 2kg2 h MET 122 Ca -0.27 0.04 0.00 0.00 0.00 0.00 0.00 59.70 59.47 2kg2 h MET 122 Cb 1.11 0.12 0.00 0.00 0.00 0.00 0.00 31.60 32.83 2kg2 h MET 122 CO 0.83 -0.35 -0.17 1.28 0.00 0.00 0.00 176.91 178.50 2kg2 n LEU 123 N -3.81 0.40 -0.82 1.22 7.99 -1.26 -5.33 117.00 115.39 2kg2 n LEU 123 Ca -0.07 0.07 0.13 0.00 -0.01 0.00 0.00 56.01 56.12 2kg2 n LEU 123 Cb 0.21 -0.43 0.23 0.00 -0.11 0.00 0.00 43.42 43.33 2kg2 n LEU 123 CO 0.16 -0.48 0.70 -1.20 -1.51 0.00 0.00 177.39 175.07