#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pko s VAL 2 N 0.00 0.85 -0.22 2.03 0.11 -0.40 -4.95 120.40 117.81 2pko s VAL 2 Ca 0.00 -0.43 -0.05 0.00 -2.93 0.00 0.00 61.98 58.57 2pko s VAL 2 Cb 0.00 -0.73 -0.02 0.00 -1.53 0.00 0.00 36.38 34.10 2pko s VAL 2 CO 0.00 0.25 0.01 0.20 -3.33 0.00 0.00 175.10 172.23 2pko s ASN 3 N -0.03 4.81 0.20 3.54 0.01 -1.26 -0.59 114.94 121.62 2pko s ASN 3 Ca 0.00 -0.24 0.03 0.00 -0.71 0.00 0.00 52.86 51.94 2pko s ASN 3 Cb -0.07 -1.84 -0.05 0.00 0.41 0.00 0.00 41.25 39.71 2pko s ASN 3 CO 0.00 0.02 -0.01 0.68 -1.51 0.00 0.00 177.10 176.28 2pko s VAL 4 N 1.29 0.89 -0.11 1.60 -7.23 -0.48 -1.02 120.40 115.33 2pko s VAL 4 Ca 0.04 -2.01 0.01 0.00 -1.81 0.00 0.00 61.98 58.21 2pko s VAL 4 Cb -0.15 -2.22 -0.01 0.00 0.56 0.00 0.00 36.38 34.57 2pko s VAL 4 CO 0.01 -0.41 -0.16 -0.75 -0.31 0.00 0.00 175.10 173.47 2pko s LYS 5 N -3.88 3.19 -0.05 4.82 2.20 -0.30 -0.88 119.74 124.85 2pko s LYS 5 Ca 0.26 -0.75 0.03 0.00 -0.36 0.00 0.00 55.97 55.16 2pko s LYS 5 Cb 0.06 -2.51 -0.03 0.00 -1.51 0.00 0.00 37.83 33.84 2pko s LYS 5 CO 0.06 0.25 -0.13 0.08 -0.36 0.00 0.00 175.35 175.25 2pko s VAL 6 N 0.24 3.16 -0.08 4.02 1.01 0.77 -0.88 120.40 128.64 2pko s VAL 6 Ca -0.11 -0.70 0.04 0.00 0.00 0.00 0.00 61.98 61.21 2pko s VAL 6 Cb -0.16 -2.25 -0.00 0.00 0.00 0.00 0.00 36.38 33.97 2pko s VAL 6 CO 0.06 0.58 -0.22 -1.61 0.00 0.00 0.00 175.10 173.92 2pko s GLU 7 N -0.78 2.56 -0.29 2.72 2.02 -0.32 -0.00 118.70 124.61 2pko s GLU 7 Ca 0.12 -0.78 -0.02 0.00 0.02 0.00 0.00 54.97 54.31 2pko s GLU 7 Cb -0.11 -2.03 0.04 0.00 0.10 0.00 0.00 34.13 32.13 2pko s GLU 7 CO 0.01 0.21 -0.02 -0.06 0.02 0.00 0.00 175.26 175.43 2pko s PHE 8 N 0.23 3.22 0.43 1.61 0.08 0.92 -1.09 117.98 123.39 2pko s PHE 8 Ca -0.13 -1.80 0.05 0.00 0.12 0.00 0.00 56.93 55.17 2pko s PHE 8 Cb -0.16 -2.09 -0.06 0.00 -0.57 0.00 0.00 43.02 40.14 2pko s PHE 8 CO 0.06 -0.79 0.01 -0.51 -0.10 0.00 0.00 175.22 173.90 2pko s LEU 9 N 1.27 2.66 -0.27 -0.37 1.43 0.61 -3.78 118.68 120.22 2pko s LEU 9 Ca -0.04 -1.46 0.00 0.00 -1.03 0.00 0.00 54.13 51.60 2pko s LEU 9 Cb -0.19 -0.80 0.00 0.00 0.03 0.00 0.00 46.19 45.22 2pko s LEU 9 CO -0.02 -0.58 0.00 0.61 0.23 0.00 0.00 176.35 176.59 2pko n GLY 10 N -1.03 0.50 0.00 -3.19 0.00 -1.26 -1.74 105.19 98.46 2pko n GLY 10 Ca -0.09 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 45.77 2pko n GLY 10 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pko n GLY 11 N -1.33 0.98 0.26 -0.02 0.00 -1.26 -4.52 105.19 99.30 2pko n GLY 11 Ca -0.03 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.09 2pko n GLY 11 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 2pko h LEU 12 N 0.00 0.00 -1.49 0.99 5.85 -1.75 -2.47 115.31 116.44 2pko h LEU 12 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 2pko h LEU 12 Cb 0.00 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.03 2pko h LEU 12 CO 0.00 0.06 0.02 -2.24 -0.34 0.00 0.00 178.44 175.94 2pko h ASP 13 N 0.00 0.00 -0.16 1.25 2.03 -1.82 -2.49 116.42 115.22 2pko h ASP 13 Ca -0.00 0.00 0.05 0.00 -0.73 0.00 0.00 57.03 56.35 2pko h ASP 13 Cb 0.12 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 38.61 2pko h ASP 13 CO 0.01 0.00 0.12 0.00 -1.03 0.00 0.00 179.24 178.34 2pko h ALA 14 N 1.96 2.10 -0.02 4.15 0.00 -1.80 0.49 119.26 126.13 2pko h ALA 14 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 2pko h ALA 14 Cb 0.03 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.84 2pko h ALA 14 CO 0.00 -0.20 -0.19 0.44 0.00 0.00 0.00 179.25 179.29 2pko n ILE 15 N -4.40 0.00 -2.24 0.00 -5.35 -0.94 -4.29 119.36 102.14 2pko n ILE 15 Ca 0.01 -0.29 -0.25 0.00 -0.27 0.00 0.00 62.75 61.95 2pko n ILE 15 Cb 0.25 0.94 0.01 0.00 -1.74 0.00 0.00 39.64 39.10 2pko n ILE 15 CO 0.00 0.00 0.00 0.49 -1.76 0.00 0.00 176.55 175.28 2pko n PHE 16 N 0.22 3.02 -1.66 4.28 3.72 -0.70 -4.20 117.46 122.13 2pko n PHE 16 Ca 0.13 -2.63 -0.10 0.00 -0.05 0.00 0.00 57.45 54.81 2pko n PHE 16 Cb 0.45 -0.22 -0.03 0.00 -0.94 0.00 0.00 39.48 38.74 2pko n PHE 16 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 2pko n GLY 17 N -0.60 0.64 2.37 1.37 0.00 -1.17 -2.78 105.19 105.01 2pko n GLY 17 Ca 0.41 -0.55 -0.14 0.00 0.00 0.00 0.00 46.02 45.74 2pko n GLY 17 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2pko n LYS 18 N -2.38 -1.99 -4.03 1.61 4.76 0.16 -4.96 118.16 111.33 2pko n LYS 18 Ca -0.10 0.69 -0.34 0.00 -2.87 0.00 0.00 58.31 55.69 2pko n LYS 18 Cb 0.43 -5.24 -0.15 0.00 -1.84 0.00 0.00 35.03 28.23 2pko n LYS 18 CO 0.00 0.00 0.00 -1.14 -1.37 0.00 0.00 177.40 174.89 2pko s GLN 19 N -4.70 3.27 0.09 1.97 0.74 -1.12 -4.94 119.66 114.97 2pko s GLN 19 Ca 0.00 -0.69 -0.15 0.00 0.05 0.00 0.00 55.36 54.57 2pko s GLN 19 Cb 0.00 -2.86 -0.11 0.00 1.10 0.00 0.00 33.01 31.14 2pko s GLN 19 CO 0.00 -0.17 1.38 0.00 -0.55 0.00 0.00 175.29 175.95 2pko h ARG 20 N 7.96 0.67 -6.01 1.67 3.08 -1.87 -3.44 114.38 116.44 2pko h ARG 20 Ca -0.42 -0.39 -0.68 0.00 0.07 0.00 0.00 59.98 58.56 2pko h ARG 20 Cb 1.16 0.03 -0.23 0.00 0.08 0.00 0.00 29.97 31.01 2pko h ARG 20 CO 0.61 1.01 -0.75 0.08 -1.07 0.00 0.00 179.97 179.85 2pko s VAL 21 N -4.20 3.25 -0.02 2.04 1.01 -1.26 -0.05 120.40 121.17 2pko s VAL 21 Ca -0.12 -0.63 0.01 0.00 0.00 0.00 0.00 61.98 61.23 2pko s VAL 21 Cb 0.08 -2.32 0.01 0.00 0.00 0.00 0.00 36.38 34.15 2pko s VAL 21 CO 0.83 0.57 -0.04 -1.00 0.00 0.00 0.00 175.10 175.47 2pko s HIS 22 N -0.45 0.46 -0.36 5.22 3.76 1.00 -5.00 115.29 119.92 2pko s HIS 22 Ca 0.06 -0.09 -0.14 0.00 -0.15 0.00 0.00 55.06 54.74 2pko s HIS 22 Cb -0.12 -0.38 -0.00 0.00 1.11 0.00 0.00 32.58 33.18 2pko s HIS 22 CO 0.02 -0.07 0.31 0.15 -0.85 0.00 0.00 174.74 174.30 2pko s LYS 23 N 0.35 3.36 -0.17 1.40 1.02 -1.26 -0.16 119.74 124.28 2pko s LYS 23 Ca -0.04 -0.67 -0.03 0.00 0.02 0.00 0.00 55.97 55.25 2pko s LYS 23 Cb -0.07 -3.86 -0.02 0.00 -0.52 0.00 0.00 37.83 33.36 2pko s LYS 23 CO -0.00 -0.58 -0.04 0.42 -0.92 0.00 0.00 175.35 174.23 2pko s ILE 24 N 1.84 3.68 -0.33 2.17 1.01 -0.06 -4.99 121.20 124.53 2pko s ILE 24 Ca 0.08 -0.42 -0.16 0.00 0.00 0.00 0.00 60.65 60.15 2pko s ILE 24 Cb -0.17 -2.63 -0.01 0.00 0.01 0.00 0.00 42.46 39.65 2pko s ILE 24 CO 0.11 0.47 0.41 -0.75 0.00 0.00 0.00 174.94 175.18 2pko s LYS 25 N 0.69 3.67 -0.43 2.79 2.20 -1.26 -1.39 119.74 126.02 2pko s LYS 25 Ca -0.02 -0.25 -0.18 0.00 -0.36 0.00 0.00 55.97 55.16 2pko s LYS 25 Cb -0.15 -3.77 0.02 0.00 -1.51 0.00 0.00 37.83 32.42 2pko s LYS 25 CO 0.02 -0.51 0.47 -1.64 -0.36 0.00 0.00 175.35 173.33 2pko s MET 26 N 2.14 3.12 0.44 4.03 -1.94 0.24 -4.94 119.30 122.40 2pko s MET 26 Ca 0.14 -0.71 0.23 0.00 -1.71 0.00 0.00 55.69 53.64 2pko s MET 26 Cb -0.16 -3.97 1.02 0.00 2.01 0.00 0.00 34.83 33.73 2pko s MET 26 CO 0.12 -0.88 1.89 -0.44 -0.01 0.00 0.00 175.02 175.69 2pko h ASP 27 N 8.76 0.00 -3.26 3.03 3.32 -1.96 -1.07 116.42 125.24 2pko h ASP 27 Ca -0.26 0.00 -0.57 0.00 0.02 0.00 0.00 57.03 56.22 2pko h ASP 27 Cb 1.11 0.00 0.10 0.00 0.22 0.00 0.00 39.33 40.76 2pko h ASP 27 CO 0.81 0.24 0.57 1.17 -1.72 0.00 0.00 179.24 180.31 2pko n LYS 28 N -3.59 2.19 -2.18 3.56 4.81 -1.26 -4.21 118.16 117.48 2pko n LYS 28 Ca -0.01 0.77 -0.34 0.00 -0.87 0.00 0.00 58.31 57.87 2pko n LYS 28 Cb 0.38 -2.39 0.00 0.00 0.02 0.00 0.00 35.03 33.04 2pko n LYS 28 CO 0.00 0.00 0.00 -1.83 1.17 0.00 0.00 177.40 176.74 2pko s GLU 29 N -1.57 3.38 0.32 1.64 1.03 -1.26 -3.59 118.70 118.65 2pko s GLU 29 Ca 0.58 1.35 -0.29 0.00 0.03 0.00 0.00 54.97 56.64 2pko s GLU 29 Cb -0.57 -2.03 -0.12 0.00 -0.80 0.00 0.00 34.13 30.60 2pko s GLU 29 CO 0.59 -0.78 1.32 -0.25 -1.33 0.00 0.00 175.26 174.82 2pko n ASP 30 N -1.66 2.79 -4.72 0.83 8.00 -1.26 -3.99 116.55 116.54 2pko n ASP 30 Ca 0.10 1.19 -0.41 0.00 0.71 0.00 0.00 54.79 56.38 2pko n ASP 30 Cb 0.52 -1.48 -0.04 0.00 -0.02 0.00 0.00 41.12 40.11 2pko n ASP 30 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 2pko s PRO 31 N -1.52 4.51 -0.21 -0.24 0.04 -1.26 -5.11 135.00 131.22 2pko s PRO 31 Ca 0.58 1.15 -0.02 0.00 0.04 0.00 0.00 61.00 62.75 2pko s PRO 31 Cb -0.58 -3.43 -0.00 0.00 0.04 0.00 0.00 34.50 30.52 2pko s PRO 31 CO 0.59 0.07 -0.09 0.08 0.04 0.00 0.00 177.00 177.69 2pko s VAL 32 N 0.67 2.98 0.40 -0.36 1.01 -1.26 -5.04 120.40 118.80 2pko s VAL 32 Ca 0.44 -0.63 0.02 0.00 0.00 0.00 0.00 61.98 61.81 2pko s VAL 32 Cb -0.20 -2.33 -0.01 0.00 0.00 0.00 0.00 36.38 33.84 2pko s VAL 32 CO 0.23 0.46 0.59 0.42 0.00 0.00 0.00 175.10 176.80 2pko s THR 33 N 1.41 4.24 0.44 3.92 -4.23 -1.26 -0.40 115.64 119.75 2pko s THR 33 Ca 0.05 -0.65 0.11 0.00 -1.18 0.00 0.00 61.69 60.03 2pko s THR 33 Cb -0.14 -3.53 0.29 0.00 1.34 0.00 0.00 72.50 70.46 2pko s THR 33 CO -0.06 -0.32 2.04 0.58 -0.54 0.00 0.00 174.62 176.32 2pko h VAL 34 N 0.61 1.01 -0.52 2.29 2.07 -1.01 -1.38 116.25 119.32 2pko h VAL 34 Ca -0.47 -0.14 0.06 0.00 0.82 0.00 0.00 66.70 66.97 2pko h VAL 34 Cb 1.25 0.56 -0.05 0.00 -1.52 0.00 0.00 31.29 31.52 2pko h VAL 34 CO 0.57 0.07 0.23 1.23 0.02 0.00 0.00 177.57 179.69 2pko h GLY 35 N 0.41 0.72 0.98 2.17 0.00 -1.29 0.41 103.07 106.48 2pko h GLY 35 Ca 0.18 -0.14 -0.03 0.00 0.00 0.00 0.00 47.33 47.34 2pko h GLY 35 CO -0.04 0.06 0.23 -0.55 0.00 0.00 0.00 176.54 176.24 2pko h ASP 36 N 0.44 0.75 -0.35 0.19 3.32 -1.58 -1.72 116.42 117.47 2pko h ASP 36 Ca 0.24 -0.16 0.03 0.00 0.02 0.00 0.00 57.03 57.17 2pko h ASP 36 Cb 0.21 -0.19 -0.03 0.00 0.22 0.00 0.00 39.33 39.54 2pko h ASP 36 CO -0.21 0.70 0.14 0.25 -1.72 0.00 0.00 179.24 178.40 2pko h LEU 37 N 0.74 0.17 -0.65 1.55 5.85 -0.90 -0.99 115.31 121.09 2pko h LEU 37 Ca 0.18 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.92 2pko h LEU 37 Cb 0.18 0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.18 2pko h LEU 37 CO -0.02 0.14 0.36 0.40 -0.34 0.00 0.00 178.44 178.98 2pko h ILE 38 N 0.30 1.21 -0.61 4.05 2.04 -0.74 0.83 117.51 124.58 2pko h ILE 38 Ca 0.15 -0.52 0.06 0.00 1.00 0.00 0.00 64.86 65.55 2pko h ILE 38 Cb 0.11 0.36 -0.05 0.00 -0.74 0.00 0.00 36.82 36.49 2pko h ILE 38 CO -0.14 0.23 0.31 0.44 0.00 0.00 0.00 178.15 178.99 2pko h ASP 39 N 0.89 0.44 -0.23 1.72 3.32 -1.03 -0.66 116.42 120.88 2pko h ASP 39 Ca 0.23 0.04 -0.01 0.00 0.02 0.00 0.00 57.03 57.30 2pko h ASP 39 Cb 0.04 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 39.54 2pko h ASP 39 CO -0.04 0.29 0.09 -0.74 -1.72 0.00 0.00 179.24 177.12 2pko h HIS 40 N 0.58 0.35 -0.53 4.55 2.76 -0.62 -1.99 115.15 120.24 2pko h HIS 40 Ca 0.28 -0.03 0.03 0.00 -2.20 0.00 0.00 60.37 58.45 2pko h HIS 40 Cb 0.20 -0.10 -0.04 0.00 1.55 0.00 0.00 27.41 29.02 2pko h HIS 40 CO -0.10 0.37 0.32 0.82 -1.30 0.00 0.00 177.93 178.04 2pko h ILE 41 N 0.22 1.05 -0.53 6.26 2.04 -0.46 -1.52 117.51 124.57 2pko h ILE 41 Ca 0.08 -0.22 -0.08 0.00 1.00 0.00 0.00 64.86 65.64 2pko h ILE 41 Cb 0.17 0.37 -0.02 0.00 -0.74 0.00 0.00 36.82 36.60 2pko h ILE 41 CO -0.01 0.11 0.01 0.58 0.00 0.00 0.00 178.15 178.85 2pko h VAL 42 N 0.63 1.26 0.00 1.67 2.07 -1.04 -0.01 116.25 120.83 2pko h VAL 42 Ca 0.22 -1.08 0.00 0.00 0.82 0.00 0.00 66.70 66.65 2pko h VAL 42 Cb 0.03 0.91 0.00 0.00 -1.52 0.00 0.00 31.29 30.71 2pko h VAL 42 CO -0.10 0.38 -0.62 -1.54 0.02 0.00 0.00 177.57 175.71 2pko n SER 43 N -4.29 0.66 0.00 0.57 3.41 -0.76 -4.24 113.62 108.97 2pko n SER 43 Ca 0.01 0.07 0.00 0.00 -0.26 0.00 0.00 58.87 58.70 2pko n SER 43 Cb 0.32 0.19 0.00 0.00 -0.26 0.00 0.00 64.21 64.46 2pko n SER 43 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 2pko n THR 44 N -2.03 0.00 -0.00 6.66 -2.24 -0.58 -4.88 114.28 111.20 2pko n THR 44 Ca 0.03 -0.16 0.00 0.00 -2.27 0.00 0.00 64.05 61.66 2pko n THR 44 Cb 0.43 0.64 0.00 0.00 -2.10 0.00 0.00 70.33 69.29 2pko n THR 44 CO 0.00 0.00 0.00 0.23 -0.57 0.00 0.00 175.07 174.73 2pko n MET 45 N -1.00 3.37 -3.31 -0.78 2.00 -0.02 -4.90 117.12 112.48 2pko n MET 45 Ca 0.00 -0.23 -0.45 0.00 0.00 0.00 0.00 57.70 57.03 2pko n MET 45 Cb 0.00 -0.72 -0.06 0.00 0.00 0.00 0.00 33.22 32.43 2pko n MET 45 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 175.97 176.39 2pko s ILE 46 N -0.55 5.15 -0.74 2.02 1.01 -1.17 -4.70 121.20 122.21 2pko s ILE 46 Ca 0.00 -1.10 0.26 0.00 0.00 0.00 0.00 60.65 59.81 2pko s ILE 46 Cb 0.00 -4.24 0.29 0.00 0.01 0.00 0.00 42.46 38.52 2pko s ILE 46 CO 0.00 -0.74 1.78 0.59 0.00 0.00 0.00 174.94 176.58 2pko n ASN 47 N 5.44 0.79 -4.19 3.58 3.02 -1.26 -4.39 115.26 118.24 2pko n ASN 47 Ca -0.12 0.57 -0.35 0.00 -0.03 0.00 0.00 54.58 54.66 2pko n ASN 47 Cb 0.43 -0.79 -0.14 0.00 -0.61 0.00 0.00 39.78 38.67 2pko n ASN 47 CO 0.00 0.00 0.00 0.21 -2.62 0.00 0.00 177.26 174.85 2pko s ASN 48 N -4.48 4.74 0.48 6.41 3.84 -1.26 -5.01 114.94 119.66 2pko s ASN 48 Ca 0.11 -1.13 0.31 0.00 0.21 0.00 0.00 52.86 52.36 2pko s ASN 48 Cb 0.13 -1.71 1.41 0.00 -0.55 0.00 0.00 41.25 40.53 2pko s ASN 48 CO 0.59 -0.22 1.74 -0.65 -2.79 0.00 0.00 177.10 175.77 2pko h PRO 49 N 8.01 0.13 0.00 0.43 0.11 -1.99 0.48 132.00 139.17 2pko h PRO 49 Ca -0.25 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.85 2pko h PRO 49 Cb 1.08 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.16 2pko h PRO 49 CO 0.55 0.09 0.00 -0.97 -0.21 0.00 0.00 178.00 177.45 2pko h ASN 50 N 0.14 0.00 0.92 -2.05 -1.24 -1.95 -2.66 115.58 108.73 2pko h ASN 50 Ca 0.66 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.67 2pko h ASN 50 Cb 2.24 0.00 0.00 0.00 0.73 0.00 0.00 38.32 41.29 2pko h ASN 50 CO -0.17 0.00 0.00 0.47 -1.29 0.00 0.00 177.43 176.44 2pko n ASP 51 N -2.71 0.00 -0.33 1.15 8.00 0.16 -4.10 116.55 118.72 2pko n ASP 51 Ca 0.02 0.43 -0.04 0.00 0.71 0.00 0.00 54.79 55.91 2pko n ASP 51 Cb 0.29 -0.48 0.08 0.00 -0.02 0.00 0.00 41.12 41.00 2pko n ASP 51 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 2pko h VAL 52 N 0.00 1.26 -0.02 2.53 2.07 -1.61 -1.93 116.25 118.56 2pko h VAL 52 Ca 0.00 -0.65 0.00 0.00 0.82 0.00 0.00 66.70 66.88 2pko h VAL 52 Cb 0.46 0.08 -0.00 0.00 -1.52 0.00 0.00 31.29 30.31 2pko h VAL 52 CO 0.00 0.29 0.06 0.77 0.02 0.00 0.00 177.57 178.71 2pko h SER 53 N 1.23 0.00 -0.13 0.57 4.64 -1.76 0.52 113.55 118.62 2pko h SER 53 Ca 0.31 0.00 -0.14 0.00 -0.47 0.00 0.00 61.79 61.49 2pko h SER 53 Cb 0.04 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.12 2pko h SER 53 CO -0.05 0.00 -0.41 0.40 -0.87 0.00 0.00 176.83 175.91 2pko h ILE 54 N 0.00 1.29 0.10 0.95 2.04 -1.61 -3.35 117.51 116.93 2pko h ILE 54 Ca 0.01 -1.58 -0.36 0.00 1.00 0.00 0.00 64.86 63.93 2pko h ILE 54 Cb 0.12 1.52 -0.03 0.00 -0.74 0.00 0.00 36.82 37.69 2pko h ILE 54 CO -0.00 0.51 -2.01 0.33 0.00 0.00 0.00 178.15 176.97 2pko n PHE 55 N -4.03 1.12 -5.16 1.37 7.35 -0.54 -4.70 117.46 112.87 2pko n PHE 55 Ca -0.02 0.25 -0.31 0.00 -0.76 0.00 0.00 57.45 56.61 2pko n PHE 55 Cb 0.53 -1.15 -0.15 0.00 0.35 0.00 0.00 39.48 39.06 2pko n PHE 55 CO 0.00 0.00 0.00 0.42 -0.76 0.00 0.00 176.76 176.42 2pko s ILE 56 N -2.56 2.36 -0.16 -2.13 -1.09 0.06 -1.24 121.20 116.45 2pko s ILE 56 Ca -0.21 -1.01 -0.04 0.00 -2.23 0.00 0.00 60.65 57.15 2pko s ILE 56 Cb 0.07 -1.86 0.07 0.00 -1.58 0.00 0.00 42.46 39.17 2pko s ILE 56 CO 0.76 0.57 0.21 -1.61 -1.23 0.00 0.00 174.94 173.64 2pko s GLU 57 N -0.69 0.14 -0.27 2.79 2.02 0.77 -4.36 118.70 119.10 2pko s GLU 57 Ca 0.11 0.40 -0.00 0.00 0.02 0.00 0.00 54.97 55.50 2pko s GLU 57 Cb -0.10 -0.74 0.00 0.00 0.10 0.00 0.00 34.13 33.39 2pko s GLU 57 CO -0.00 -0.49 0.22 -0.25 0.02 0.00 0.00 175.26 174.76 2pko n ASP 58 N 5.33 -2.04 -4.01 -0.19 8.00 -1.26 -3.48 116.55 118.90 2pko n ASP 58 Ca -0.05 -0.14 -0.27 0.00 0.71 0.00 0.00 54.79 55.04 2pko n ASP 58 Cb 0.50 -1.53 -0.03 0.00 -0.02 0.00 0.00 41.12 40.03 2pko n ASP 58 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 2pko n ASP 59 N -1.42 -0.37 -3.55 -2.24 2.03 -1.26 -4.94 116.55 104.80 2pko n ASP 59 Ca -0.06 -1.06 -0.08 0.00 0.52 0.00 0.00 54.79 54.10 2pko n ASP 59 Cb 0.54 -2.77 -0.03 0.00 -0.72 0.00 0.00 41.12 38.13 2pko n ASP 59 CO 0.00 0.00 0.00 -0.55 -1.92 0.00 0.00 177.20 174.73 2pko s SER 60 N -4.32 -0.32 0.15 1.67 0.15 -1.23 -5.14 113.70 104.67 2pko s SER 60 Ca 0.03 0.16 -0.31 0.00 0.70 0.00 0.00 55.95 56.53 2pko s SER 60 Cb -0.01 0.30 -0.09 0.00 -1.71 0.00 0.00 66.02 64.51 2pko s SER 60 CO 0.91 -0.43 1.43 -0.63 1.20 0.00 0.00 173.24 175.72 2pko s ILE 61 N -2.16 3.04 0.13 6.45 -1.09 -1.26 -0.16 121.20 126.15 2pko s ILE 61 Ca 0.03 0.78 -0.32 0.00 -2.23 0.00 0.00 60.65 58.91 2pko s ILE 61 Cb -0.01 -3.50 -0.11 0.00 -1.58 0.00 0.00 42.46 37.26 2pko s ILE 61 CO -0.04 0.07 1.81 -1.14 -1.23 0.00 0.00 174.94 174.41 2pko n ARG 62 N 3.59 2.73 -1.60 2.79 0.63 -0.37 -4.65 116.66 119.78 2pko n ARG 62 Ca 0.11 0.99 -0.44 0.00 -0.92 0.00 0.00 57.85 57.59 2pko n ARG 62 Cb 0.41 -2.87 -0.01 0.00 0.45 0.00 0.00 32.46 30.44 2pko n ARG 62 CO 0.00 0.00 0.00 -2.30 -2.51 0.00 0.00 177.63 172.82 2pko n PRO 63 N 5.32 1.43 0.00 -0.14 -0.02 -1.26 -1.80 135.00 138.53 2pko n PRO 63 Ca 0.18 0.50 0.00 0.00 -2.02 0.00 0.00 63.50 62.16 2pko n PRO 63 Cb 0.36 -1.90 0.00 0.00 -0.02 0.00 0.00 33.50 31.95 2pko n PRO 63 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2pko n GLY 64 N 1.17 1.54 3.66 -1.23 0.00 -1.11 -4.77 105.19 104.45 2pko n GLY 64 Ca 0.09 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.71 2pko n GLY 64 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2pko s ILE 65 N -1.81 5.04 -0.17 -0.61 1.01 -0.74 -1.01 121.20 122.90 2pko s ILE 65 Ca 0.00 1.12 -0.20 0.00 0.00 0.00 0.00 60.65 61.57 2pko s ILE 65 Cb 0.00 -3.92 -0.03 0.00 0.01 0.00 0.00 42.46 38.52 2pko s ILE 65 CO 0.00 0.12 0.60 -0.63 0.00 0.00 0.00 174.94 175.03 2pko s ILE 66 N 1.92 5.06 -0.24 2.92 -1.09 0.93 -4.85 121.20 125.85 2pko s ILE 66 Ca 0.27 1.16 -0.05 0.00 -2.23 0.00 0.00 60.65 59.79 2pko s ILE 66 Cb -0.16 -3.93 -0.02 0.00 -1.58 0.00 0.00 42.46 36.78 2pko s ILE 66 CO 0.10 0.17 0.01 -0.89 -1.23 0.00 0.00 174.94 173.10 2pko s THR 67 N 1.56 3.81 -0.04 2.92 2.01 -1.26 -1.03 115.64 123.60 2pko s THR 67 Ca 0.29 -0.36 0.02 0.00 0.31 0.00 0.00 61.69 61.95 2pko s THR 67 Cb -0.16 -2.77 -0.03 0.00 0.01 0.00 0.00 72.50 69.55 2pko s THR 67 CO 0.11 0.37 -0.10 -0.76 -0.69 0.00 0.00 174.62 173.56 2pko s LEU 68 N 1.54 3.00 -0.24 4.42 1.43 -0.31 -0.32 118.68 128.20 2pko s LEU 68 Ca 0.06 -0.12 -0.06 0.00 -1.03 0.00 0.00 54.13 52.98 2pko s LEU 68 Cb -0.15 -1.66 -0.02 0.00 0.03 0.00 0.00 46.19 44.39 2pko s LEU 68 CO -0.00 0.34 0.02 -0.63 0.23 0.00 0.00 176.35 176.31 2pko s ILE 69 N -0.83 3.89 -1.44 -0.59 1.01 0.22 -1.46 121.20 122.00 2pko s ILE 69 Ca 0.13 -0.33 -0.05 0.00 0.00 0.00 0.00 60.65 60.40 2pko s ILE 69 Cb -0.11 -2.81 0.00 0.00 0.01 0.00 0.00 42.46 39.56 2pko s ILE 69 CO 0.02 0.37 0.26 0.59 0.00 0.00 0.00 174.94 176.18 2pko n ASN 70 N 4.87 -0.39 -0.55 3.58 3.02 0.16 -1.17 115.26 124.79 2pko n ASN 70 Ca -0.17 -1.18 -0.07 0.00 -0.03 0.00 0.00 54.58 53.13 2pko n ASN 70 Cb 0.51 -2.19 -0.03 0.00 -0.61 0.00 0.00 39.78 37.46 2pko n ASN 70 CO 0.00 0.00 0.00 -0.67 -2.62 0.00 0.00 177.26 173.97 2pko n ASP 71 N -2.83 -4.29 -4.21 6.41 2.03 -1.26 -5.00 116.55 107.40 2pko n ASP 71 Ca -0.29 0.18 -0.26 0.00 0.52 0.00 0.00 54.79 54.94 2pko n ASP 71 Cb 0.67 -2.42 -0.15 0.00 -0.72 0.00 0.00 41.12 38.51 2pko n ASP 71 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 2pko s THR 72 N -2.12 1.58 0.18 5.18 2.01 -0.31 -5.08 115.64 117.08 2pko s THR 72 Ca 0.00 -0.92 -0.32 0.00 0.31 0.00 0.00 61.69 60.76 2pko s THR 72 Cb 0.00 -1.33 -0.12 0.00 0.01 0.00 0.00 72.50 71.06 2pko s THR 72 CO 0.00 0.39 1.74 -0.67 -0.69 0.00 0.00 174.62 175.39 2pko n ASP 73 N 2.43 3.90 0.31 3.53 -0.08 -1.26 0.69 116.55 126.07 2pko n ASP 73 Ca -0.16 1.04 0.20 0.00 -1.51 0.00 0.00 54.79 54.37 2pko n ASP 73 Cb 0.53 -1.55 0.97 0.00 2.34 0.00 0.00 41.12 43.41 2pko n ASP 73 CO 0.00 0.00 0.00 4.11 0.12 0.00 0.00 177.20 181.43 2pko h TRP 74 N 7.13 0.00 0.00 -0.67 5.08 -1.00 0.12 115.95 126.60 2pko h TRP 74 Ca -0.44 0.00 -0.01 0.00 1.08 0.00 0.00 58.89 59.51 2pko h TRP 74 Cb 1.21 0.00 -0.00 0.00 -3.00 0.00 0.00 29.16 27.37 2pko h TRP 74 CO 0.68 0.00 -0.07 0.93 -1.28 0.00 0.00 178.44 178.70 2pko h GLU 75 N 0.00 0.00 -0.05 0.12 5.08 -1.90 -0.61 114.58 117.22 2pko h GLU 75 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2pko h GLU 75 Cb 0.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.50 2pko h GLU 75 CO 0.00 0.07 0.00 1.28 -1.00 0.00 0.00 179.01 179.36 2pko n LEU 76 N -3.55 0.49 0.00 1.33 4.77 0.42 -4.19 117.00 116.28 2pko n LEU 76 Ca -0.02 -0.21 0.00 0.00 -0.03 0.00 0.00 56.01 55.75 2pko n LEU 76 Cb 0.19 -0.03 0.00 0.00 -2.33 0.00 0.00 43.42 41.25 2pko n LEU 76 CO 0.28 0.11 0.25 -0.62 -1.33 0.00 0.00 177.39 176.07 2pko n GLU 77 N -0.44 0.48 -0.17 3.23 -0.58 -0.35 -5.01 120.64 117.80 2pko n GLU 77 Ca 0.13 -0.59 0.00 0.00 -0.42 0.00 0.00 57.16 56.29 2pko n GLU 77 Cb 0.14 -0.62 0.00 0.00 -0.57 0.00 0.00 31.44 30.39 2pko n GLU 77 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2pko n GLY 78 N -0.09 0.77 7.00 0.62 0.00 -1.14 -3.89 105.19 108.45 2pko n GLY 78 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2pko n GLY 78 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2pko n GLU 79 N -2.10 0.00 0.26 1.61 1.02 -0.55 -0.94 120.64 119.95 2pko n GLU 79 Ca 0.00 0.00 0.18 0.00 -0.02 0.00 0.00 57.16 57.32 2pko n GLU 79 Cb 0.00 0.00 0.84 0.00 -0.02 0.00 0.00 31.44 32.26 2pko n GLU 79 CO 0.00 0.00 0.00 0.87 1.18 0.00 0.00 177.13 179.18 2pko h LYS 80 N 0.00 0.00 -0.00 3.49 1.57 -1.92 -2.81 116.57 116.90 2pko h LYS 80 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2pko h LYS 80 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 2pko h LYS 80 CO 0.00 0.00 -0.23 -0.25 -0.57 0.00 0.00 179.45 178.40 2pko n ASP 81 N -2.85 0.56 -4.76 0.86 8.00 -0.11 -0.88 116.55 117.36 2pko n ASP 81 Ca -0.01 -0.44 -0.41 0.00 0.71 0.00 0.00 54.79 54.64 2pko n ASP 81 Cb 0.17 0.01 -0.01 0.00 -0.02 0.00 0.00 41.12 41.27 2pko n ASP 81 CO 0.00 0.00 0.00 -0.47 -0.39 0.00 0.00 177.20 176.34 2pko s TYR 82 N -2.68 2.72 -0.23 1.24 5.04 -1.06 -4.82 117.35 117.56 2pko s TYR 82 Ca 0.21 0.99 -0.13 0.00 -2.44 0.00 0.00 57.07 55.70 2pko s TYR 82 Cb 0.19 -4.01 -0.05 0.00 0.35 0.00 0.00 41.96 38.44 2pko s TYR 82 CO 0.55 -3.19 0.26 0.42 -1.34 0.00 0.00 175.55 172.25 2pko s ILE 83 N -0.50 5.28 0.26 3.14 1.01 -1.26 -1.15 121.20 127.98 2pko s ILE 83 Ca 0.58 0.39 -0.30 0.00 0.00 0.00 0.00 60.65 61.33 2pko s ILE 83 Cb -0.46 -3.60 -0.09 0.00 0.01 0.00 0.00 42.46 38.32 2pko s ILE 83 CO 0.54 0.29 1.12 -0.76 0.00 0.00 0.00 174.94 176.12 2pko s LEU 84 N 1.31 4.53 0.21 2.97 1.43 0.46 -4.99 118.68 124.60 2pko s LEU 84 Ca 0.12 2.26 0.11 0.00 -1.03 0.00 0.00 54.13 55.59 2pko s LEU 84 Cb -0.14 -3.62 -0.04 0.00 0.03 0.00 0.00 46.19 42.41 2pko s LEU 84 CO 0.07 -0.19 -0.20 -1.61 0.23 0.00 0.00 176.35 174.65 2pko s GLU 85 N -1.23 1.69 0.24 1.70 2.02 -1.26 -4.70 118.70 117.15 2pko s GLU 85 Ca 0.46 -1.52 -0.31 0.00 0.02 0.00 0.00 54.97 53.62 2pko s GLU 85 Cb -0.32 -1.90 -0.14 0.00 0.10 0.00 0.00 34.13 31.87 2pko s GLU 85 CO 0.40 0.39 1.36 -0.25 0.02 0.00 0.00 175.26 177.18 2pko n ASP 86 N 0.01 2.52 0.00 -0.19 8.00 -1.26 -1.94 116.55 123.69 2pko n ASP 86 Ca -0.11 1.15 0.00 0.00 0.71 0.00 0.00 54.79 56.54 2pko n ASP 86 Cb 0.57 -1.40 0.00 0.00 -0.02 0.00 0.00 41.12 40.27 2pko n ASP 86 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2pko n GLY 87 N 2.04 1.24 3.74 0.44 0.00 -0.19 -4.99 105.19 107.47 2pko n GLY 87 Ca 0.12 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.77 2pko n GLY 87 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2pko s ASP 88 N -3.03 4.92 -0.17 1.61 1.01 -0.82 -4.75 116.67 115.44 2pko s ASP 88 Ca 0.00 2.52 0.01 0.00 0.71 0.00 0.00 52.55 55.79 2pko s ASP 88 Cb 0.00 -2.61 0.01 0.00 1.01 0.00 0.00 42.92 41.33 2pko s ASP 88 CO 0.00 -1.79 -0.20 -0.63 0.21 0.00 0.00 175.17 172.76 2pko s ILE 89 N -1.48 2.14 -0.20 0.77 1.01 -1.26 -1.15 121.20 121.03 2pko s ILE 89 Ca 0.80 -0.93 -0.04 0.00 0.00 0.00 0.00 60.65 60.48 2pko s ILE 89 Cb -0.34 -1.89 -0.01 0.00 0.01 0.00 0.00 42.46 40.23 2pko s ILE 89 CO 0.37 0.54 -0.05 -0.63 0.00 0.00 0.00 174.94 175.17 2pko s ILE 90 N 1.09 3.44 -0.05 2.92 -1.09 -0.06 0.38 121.20 127.83 2pko s ILE 90 Ca -0.00 -0.48 0.05 0.00 -2.23 0.00 0.00 60.65 57.99 2pko s ILE 90 Cb -0.14 -2.55 -0.02 0.00 -1.58 0.00 0.00 42.46 38.17 2pko s ILE 90 CO -0.08 0.44 -0.20 -0.94 -1.23 0.00 0.00 174.94 172.93 2pko s SER 91 N 1.22 3.50 -0.17 3.58 1.04 -0.53 -1.18 113.70 121.16 2pko s SER 91 Ca 0.03 -0.37 0.01 0.00 0.48 0.00 0.00 55.95 56.10 2pko s SER 91 Cb -0.14 -0.78 0.02 0.00 0.10 0.00 0.00 66.02 65.21 2pko s SER 91 CO -0.01 0.29 -0.20 -0.36 0.98 0.00 0.00 173.24 173.95 2pko s PHE 92 N -0.44 2.69 -0.18 5.02 0.08 -0.25 -1.16 117.98 123.74 2pko s PHE 92 Ca 0.05 -1.55 0.01 0.00 0.12 0.00 0.00 56.93 55.56 2pko s PHE 92 Cb -0.12 -1.86 0.03 0.00 -0.57 0.00 0.00 43.02 40.50 2pko s PHE 92 CO 0.01 -0.76 -0.16 0.99 -0.10 0.00 0.00 175.22 175.21 2pko s THR 93 N 1.22 1.89 0.12 0.64 2.01 -0.20 -0.28 115.64 121.03 2pko s THR 93 Ca 0.03 -0.96 -0.31 0.00 0.31 0.00 0.00 61.69 60.76 2pko s THR 93 Cb -0.13 -1.79 -0.07 0.00 0.01 0.00 0.00 72.50 70.51 2pko s THR 93 CO -0.11 0.39 1.27 -0.44 -0.69 0.00 0.00 174.62 175.05 2pko s SER 94 N 1.33 6.98 0.25 3.53 0.01 -0.71 -0.05 113.70 125.03 2pko s SER 94 Ca 0.02 2.20 0.04 0.00 1.31 0.00 0.00 55.95 59.53 2pko s SER 94 Cb -0.14 -2.59 -0.05 0.00 0.21 0.00 0.00 66.02 63.44 2pko s SER 94 CO -0.11 -0.52 -0.01 0.42 0.41 0.00 0.00 173.24 173.44 2pko s THR 95 N 0.75 1.15 -0.07 1.44 -4.23 -0.18 -4.49 115.64 110.02 2pko s THR 95 Ca 0.59 -2.05 -0.24 0.00 -1.18 0.00 0.00 61.69 58.82 2pko s THR 95 Cb -0.33 -2.39 -0.29 0.00 1.34 0.00 0.00 72.50 70.83 2pko s THR 95 CO 0.32 -0.30 0.90 0.25 -0.54 0.00 0.00 174.62 175.25 2pko h LEU 96 N 2.41 0.34 -1.81 4.79 5.85 -1.93 -3.41 115.31 121.55 2pko h LEU 96 Ca -0.39 -0.93 0.00 0.00 0.84 0.00 0.00 57.88 57.40 2pko h LEU 96 Cb 1.23 -0.11 0.00 0.00 0.37 0.00 0.00 40.66 42.15 2pko h LEU 96 CO 0.65 1.24 -0.15 1.41 -0.34 0.00 0.00 178.44 181.26 2pko n HIS 97 N -4.28 0.00 1.27 1.25 8.25 -1.26 -4.81 115.22 115.63 2pko n HIS 97 Ca -0.12 -0.18 0.00 0.00 -0.26 0.00 0.00 57.72 57.16 2pko n HIS 97 Cb 0.70 -0.04 0.00 0.00 1.12 0.00 0.00 29.99 31.77 2pko n HIS 97 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2pko n GLY 98 N -0.23 -0.32 0.00 -1.41 0.00 -1.26 -5.01 105.19 96.96 2pko n GLY 98 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.04 2pko n GLY 98 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93