#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a2i n PRO 2 N 0.00 0.00 0.00 0.00 -0.04 -1.26 -5.10 135.00 128.60 1a2i n PRO 2 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1a2i n PRO 2 Cb 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 33.50 33.32 1a2i n PRO 2 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 1a2i n LYS 3 N -0.02 0.00 -2.03 0.54 4.81 -1.26 -5.15 118.16 115.06 1a2i n LYS 3 Ca 0.00 0.00 -0.40 0.00 -0.87 0.00 0.00 58.31 57.04 1a2i n LYS 3 Cb 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 35.03 35.04 1a2i n LYS 3 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1a2i s ALA 4 N -2.00 3.32 0.83 3.14 0.00 -1.26 -5.00 121.76 120.79 1a2i s ALA 4 Ca 0.00 1.28 -0.12 0.00 0.00 0.00 0.00 51.96 53.12 1a2i s ALA 4 Cb 0.00 -3.50 0.09 0.00 0.00 0.00 0.00 23.12 19.71 1a2i s ALA 4 CO 0.00 -0.84 1.11 -1.25 0.00 0.00 0.00 175.76 174.78 1a2i s PRO 5 N -2.17 1.82 0.07 0.00 0.04 -1.26 -5.04 135.00 128.47 1a2i s PRO 5 Ca 0.55 0.54 -0.01 0.00 0.04 0.00 0.00 61.00 62.13 1a2i s PRO 5 Cb -0.39 -1.90 0.02 0.00 0.04 0.00 0.00 34.50 32.27 1a2i s PRO 5 CO 0.51 -1.78 0.04 0.00 0.04 0.00 0.00 177.00 175.81 1a2i n ALA 6 N -3.52 -0.24 -2.13 8.56 0.00 -1.26 -4.74 120.51 117.17 1a2i n ALA 6 Ca 0.07 -0.07 -0.18 0.00 0.00 0.00 0.00 53.44 53.26 1a2i n ALA 6 Cb 0.57 -0.01 -0.00 0.00 0.00 0.00 0.00 19.45 20.01 1a2i n ALA 6 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.50 177.66 1a2i s ASP 7 N -1.86 5.56 -0.03 0.00 -4.77 -1.26 -4.54 116.67 109.77 1a2i s ASP 7 Ca 0.03 -0.46 0.00 0.00 -3.30 0.00 0.00 52.55 48.82 1a2i s ASP 7 Cb -0.01 -0.72 0.00 0.00 -1.09 0.00 0.00 42.92 41.10 1a2i s ASP 7 CO 0.03 -0.68 0.00 0.61 0.70 0.00 0.00 175.17 175.82 1a2i n GLY 8 N -1.74 0.39 3.58 2.12 0.00 -1.25 -4.98 105.19 103.31 1a2i n GLY 8 Ca 0.06 -1.05 -0.42 0.00 0.00 0.00 0.00 46.02 44.61 1a2i n GLY 8 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1a2i s LEU 9 N -0.06 3.42 0.13 0.99 1.98 -1.06 -4.86 118.68 119.21 1a2i s LEU 9 Ca 0.00 0.43 0.08 0.00 -2.89 0.00 0.00 54.13 51.76 1a2i s LEU 9 Cb 0.00 -3.10 -0.04 0.00 0.66 0.00 0.00 46.19 43.71 1a2i s LEU 9 CO 0.00 -1.74 -0.14 -1.59 -1.89 0.00 0.00 176.35 170.99 1a2i s LYS 10 N 5.59 1.94 -0.21 1.98 -2.85 -1.26 0.12 119.74 125.06 1a2i s LYS 10 Ca 0.57 -1.15 0.01 0.00 -1.00 0.00 0.00 55.97 54.40 1a2i s LYS 10 Cb -0.12 -2.18 0.04 0.00 -2.06 0.00 0.00 37.83 33.51 1a2i s LYS 10 CO 0.26 0.48 -0.11 0.00 0.10 0.00 0.00 175.35 176.08 1a2i s MET 11 N -2.30 2.09 -0.87 1.78 0.23 0.49 -4.96 119.30 115.75 1a2i s MET 11 Ca 0.20 -0.90 0.01 0.00 -1.03 0.00 0.00 55.69 53.97 1a2i s MET 11 Cb -0.10 -2.48 0.30 0.00 -1.53 0.00 0.00 34.83 31.01 1a2i s MET 11 CO 0.12 -0.44 1.25 -1.91 -2.03 0.00 0.00 175.02 172.01 1a2i n GLU 12 N 4.65 3.89 0.00 3.16 0.00 -1.26 -2.67 120.64 128.41 1a2i n GLU 12 Ca -0.15 -4.65 0.11 0.00 0.00 0.00 0.00 57.16 52.46 1a2i n GLU 12 Cb 0.46 -2.39 -0.05 0.00 0.00 0.00 0.00 31.44 29.45 1a2i n GLU 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1a2i n ALA 13 N 0.75 4.21 -2.51 4.31 0.00 -1.26 -4.96 120.51 121.06 1a2i n ALA 13 Ca 0.31 -0.53 -0.25 0.00 0.00 0.00 0.00 53.44 52.97 1a2i n ALA 13 Cb 0.35 -0.84 -0.09 0.00 0.00 0.00 0.00 19.45 18.87 1a2i n ALA 13 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1a2i s THR 14 N -3.08 0.73 -0.76 0.00 -4.23 -1.26 -5.00 115.64 102.03 1a2i s THR 14 Ca 0.06 -2.00 0.13 0.00 -1.18 0.00 0.00 61.69 58.70 1a2i s THR 14 Cb 0.16 -2.43 0.12 0.00 1.34 0.00 0.00 72.50 71.69 1a2i s THR 14 CO 0.84 0.00 1.39 1.17 -0.54 0.00 0.00 174.62 177.48 1a2i n LYS 15 N -0.87 0.06 -3.91 3.99 4.81 -1.26 -4.02 118.16 116.96 1a2i n LYS 15 Ca -0.06 0.43 -0.31 0.00 -0.87 0.00 0.00 58.31 57.51 1a2i n LYS 15 Cb 0.65 -1.65 -0.15 0.00 0.02 0.00 0.00 35.03 33.91 1a2i n LYS 15 CO 0.00 0.00 0.00 -0.65 1.17 0.00 0.00 177.40 177.92 1a2i s GLN 16 N -3.16 1.25 0.69 1.64 -1.52 -1.26 -5.11 119.66 112.19 1a2i s GLN 16 Ca 0.03 -1.66 -0.11 0.00 -1.95 0.00 0.00 55.36 51.67 1a2i s GLN 16 Cb 0.06 -2.79 0.01 0.00 -0.22 0.00 0.00 33.01 30.06 1a2i s GLN 16 CO 0.19 -0.97 1.06 -1.25 -0.25 0.00 0.00 175.29 174.07 1a2i s PRO 17 N 1.06 2.95 0.03 2.91 0.04 -1.26 -4.84 135.00 135.89 1a2i s PRO 17 Ca 0.11 0.96 -0.02 0.00 0.04 0.00 0.00 61.00 62.10 1a2i s PRO 17 Cb -0.19 -1.99 -0.02 0.00 0.04 0.00 0.00 34.50 32.34 1a2i s PRO 17 CO -0.13 -1.09 0.00 0.08 0.04 0.00 0.00 177.00 175.90 1a2i s VAL 18 N -3.03 0.13 -0.21 -0.36 1.01 -1.09 -4.83 120.40 112.03 1a2i s VAL 18 Ca 0.58 -1.08 -0.00 0.00 0.00 0.00 0.00 61.98 61.48 1a2i s VAL 18 Cb -0.14 -0.58 0.02 0.00 0.00 0.00 0.00 36.38 35.67 1a2i s VAL 18 CO 0.54 -0.59 -0.13 -0.69 0.00 0.00 0.00 175.10 174.23 1a2i s VAL 19 N -2.04 2.51 0.31 2.92 1.01 -1.26 -0.38 120.40 123.46 1a2i s VAL 19 Ca -0.10 -0.90 0.08 0.00 0.00 0.00 0.00 61.98 61.05 1a2i s VAL 19 Cb -0.05 -2.15 -0.03 0.00 0.00 0.00 0.00 36.38 34.14 1a2i s VAL 19 CO -0.03 0.41 0.22 0.12 0.00 0.00 0.00 175.10 175.82 1a2i s PHE 20 N 1.33 2.91 0.00 5.22 5.36 0.32 -4.89 117.98 128.23 1a2i s PHE 20 Ca 0.03 -0.26 -0.02 0.00 -0.96 0.00 0.00 56.93 55.72 1a2i s PHE 20 Cb -0.14 -1.61 -0.01 0.00 -0.34 0.00 0.00 43.02 40.92 1a2i s PHE 20 CO -0.09 0.34 0.04 -0.80 -1.46 0.00 0.00 175.22 173.25 1a2i s ASN 21 N -3.90 0.11 -0.06 6.13 0.01 -1.26 -2.58 114.94 113.39 1a2i s ASN 21 Ca 0.37 -0.27 0.20 0.00 -0.71 0.00 0.00 52.86 52.46 1a2i s ASN 21 Cb -0.06 0.13 -0.31 0.00 0.41 0.00 0.00 41.25 41.43 1a2i s ASN 21 CO 0.25 -0.25 0.38 1.41 -1.51 0.00 0.00 177.10 177.39 1a2i n HIS 22 N 1.94 0.00 1.27 2.20 8.25 -1.26 -3.98 115.22 123.64 1a2i n HIS 22 Ca -0.21 0.00 0.13 0.00 -0.26 0.00 0.00 57.72 57.38 1a2i n HIS 22 Cb 0.56 -0.56 0.66 0.00 1.12 0.00 0.00 29.99 31.77 1a2i n HIS 22 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 1a2i n SER 23 N -2.31 0.00 -0.09 0.41 2.88 -1.26 -2.86 113.62 110.39 1a2i n SER 23 Ca -0.09 -0.19 -0.10 0.00 -1.33 0.00 0.00 58.87 57.16 1a2i n SER 23 Cb 0.65 -0.24 -0.13 0.00 -0.75 0.00 0.00 64.21 63.73 1a2i n SER 23 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22 1a2i n THR 24 N -1.24 1.24 -1.34 2.46 -1.04 -1.26 -4.38 114.28 108.72 1a2i n THR 24 Ca 0.13 -0.71 -0.29 0.00 -2.04 0.00 0.00 64.05 61.15 1a2i n THR 24 Cb 0.18 -0.68 0.12 0.00 -1.82 0.00 0.00 70.33 68.13 1a2i n THR 24 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 1a2i n HIS 25 N -2.76 3.04 -0.16 -1.42 8.25 -1.13 -4.52 115.22 116.52 1a2i n HIS 25 Ca -0.31 -2.50 -0.11 0.00 -0.26 0.00 0.00 57.72 54.53 1a2i n HIS 25 Cb 1.05 -1.17 -0.00 0.00 1.12 0.00 0.00 29.99 30.99 1a2i n HIS 25 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 1a2i h LYS 26 N 1.60 0.95 0.00 -0.41 1.57 -1.73 -2.01 116.57 116.54 1a2i h LYS 26 Ca 0.59 -0.39 0.00 0.00 -1.87 0.00 0.00 60.65 58.98 1a2i h LYS 26 Cb 1.62 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 33.89 1a2i h LYS 26 CO 1.32 1.05 0.00 -1.13 -0.57 0.00 0.00 179.45 180.12 1a2i n SER 27 N -4.18 0.51 -4.80 0.86 3.41 -1.26 -4.69 113.62 103.47 1a2i n SER 27 Ca -0.00 0.61 -0.39 0.00 -0.26 0.00 0.00 58.87 58.84 1a2i n SER 27 Cb 0.43 -0.73 -0.06 0.00 -0.26 0.00 0.00 64.21 63.59 1a2i n SER 27 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1a2i s VAL 28 N -3.21 4.61 0.30 -3.33 1.01 -0.76 -5.04 120.40 113.98 1a2i s VAL 28 Ca 0.06 1.36 -0.29 0.00 0.00 0.00 0.00 61.98 63.11 1a2i s VAL 28 Cb 0.10 -3.97 -0.10 0.00 0.00 0.00 0.00 36.38 32.42 1a2i s VAL 28 CO 0.39 0.51 1.19 -0.54 0.00 0.00 0.00 175.10 176.65 1a2i s LYS 29 N -1.22 4.52 0.50 2.72 3.01 -1.26 -4.90 119.74 123.11 1a2i s LYS 29 Ca 0.32 1.97 0.20 0.00 -1.01 0.00 0.00 55.97 57.46 1a2i s LYS 29 Cb -0.20 -3.14 1.28 0.00 -1.01 0.00 0.00 37.83 34.75 1a2i s LYS 29 CO 0.21 0.04 2.07 0.00 0.51 0.00 0.00 175.35 178.19 1a2i n GLY 31 N -1.04 -0.88 0.08 0.00 0.00 -1.26 -0.95 105.19 101.14 1a2i n GLY 31 Ca -0.02 -0.24 -0.11 0.00 0.00 0.00 0.00 46.02 45.65 1a2i n GLY 31 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1a2i h ASP 32 N 0.41 0.14 0.00 1.61 1.82 -0.95 -3.35 116.42 116.10 1a2i h ASP 32 Ca 0.00 -0.18 -0.15 0.00 -0.39 0.00 0.00 57.03 56.31 1a2i h ASP 32 Cb 0.14 -0.05 -0.02 0.00 0.68 0.00 0.00 39.33 40.08 1a2i h ASP 32 CO 0.00 1.14 -1.34 0.00 -1.61 0.00 0.00 179.24 177.43 1a2i n HIS 34 N -4.04 1.34 -1.30 0.00 8.25 -0.12 -4.93 115.22 114.42 1a2i n HIS 34 Ca -0.23 -2.12 -0.40 0.00 -0.26 0.00 0.00 57.72 54.71 1a2i n HIS 34 Cb 0.55 -1.85 0.01 0.00 1.12 0.00 0.00 29.99 29.82 1a2i n HIS 34 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1a2i n HIS 35 N 3.55 -2.29 -2.37 4.41 1.44 -1.26 -4.53 115.22 114.17 1a2i n HIS 35 Ca 0.53 0.52 -0.43 0.00 -2.01 0.00 0.00 57.72 56.33 1a2i n HIS 35 Cb 0.33 -1.76 -0.02 0.00 0.12 0.00 0.00 29.99 28.65 1a2i n HIS 35 CO 0.00 0.00 0.00 -1.25 -2.81 0.00 0.00 176.34 172.28 1a2i s PRO 36 N -1.13 3.82 -0.08 -1.40 0.04 -1.26 -4.74 135.00 130.25 1a2i s PRO 36 Ca 0.59 1.21 -0.04 0.00 0.04 0.00 0.00 61.00 62.81 1a2i s PRO 36 Cb -0.55 -3.93 -0.01 0.00 0.04 0.00 0.00 34.50 30.05 1a2i s PRO 36 CO 0.63 -1.25 -0.07 0.28 0.04 0.00 0.00 177.00 176.64 1a2i h VAL 37 N 6.10 0.00 -0.94 -0.36 2.07 -1.86 -3.38 116.25 117.88 1a2i h VAL 37 Ca -0.27 -0.60 -0.57 0.00 0.82 0.00 0.00 66.70 66.08 1a2i h VAL 37 Cb 1.10 0.00 -0.28 0.00 -1.52 0.00 0.00 31.29 30.59 1a2i h VAL 37 CO 1.04 0.00 0.73 -3.20 0.02 0.00 0.00 177.57 176.16 1a2i n ASN 38 N -3.67 5.66 0.00 0.57 2.85 -1.26 -4.79 115.26 114.62 1a2i n ASN 38 Ca -0.03 -3.62 0.00 0.00 -0.11 0.00 0.00 54.58 50.83 1a2i n ASN 38 Cb 0.10 -0.91 0.00 0.00 1.24 0.00 0.00 39.78 40.22 1a2i n ASN 38 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1a2i n GLY 39 N -0.92 0.91 3.29 8.20 0.00 -1.26 -4.99 105.19 110.43 1a2i n GLY 39 Ca 0.58 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.31 1a2i n GLY 39 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1a2i s LYS 40 N -0.09 1.78 -1.16 1.61 2.20 -1.26 -4.99 119.74 117.84 1a2i s LYS 40 Ca 0.00 -0.96 -0.13 0.00 -0.36 0.00 0.00 55.97 54.52 1a2i s LYS 40 Cb 0.00 -1.84 0.20 0.00 -1.51 0.00 0.00 37.83 34.68 1a2i s LYS 40 CO 0.00 0.49 1.31 -1.21 -0.36 0.00 0.00 175.35 175.58 1a2i s GLU 41 N -0.92 4.09 0.19 4.03 8.01 -1.26 -3.36 118.70 129.48 1a2i s GLU 41 Ca 0.10 -2.72 -0.29 0.00 0.01 0.00 0.00 54.97 52.08 1a2i s GLU 41 Cb -0.09 -4.90 -0.08 0.00 -4.31 0.00 0.00 34.13 24.75 1a2i s GLU 41 CO 0.01 -1.61 0.89 0.34 0.01 0.00 0.00 175.26 174.90 1a2i s ASP 42 N 2.43 7.54 -1.14 -0.19 2.15 -1.26 -4.96 116.67 121.24 1a2i s ASP 42 Ca 0.38 1.83 -0.14 0.00 0.43 0.00 0.00 52.55 55.05 1a2i s ASP 42 Cb -0.05 -2.57 0.18 0.00 -0.30 0.00 0.00 42.92 40.18 1a2i s ASP 42 CO -0.03 0.13 1.32 -0.31 -0.17 0.00 0.00 175.17 176.12 1a2i s TYR 43 N -0.95 3.56 0.43 -5.34 2.02 -1.26 -4.88 117.35 110.93 1a2i s TYR 43 Ca 0.40 -2.10 0.04 0.00 -0.37 0.00 0.00 57.07 55.05 1a2i s TYR 43 Cb -0.25 -4.23 -0.05 0.00 -0.40 0.00 0.00 41.96 37.03 1a2i s TYR 43 CO 0.30 -1.34 0.02 1.03 -1.57 0.00 0.00 175.55 173.99 1a2i s ARG 44 N 1.31 1.99 0.07 -0.62 0.52 -1.26 -5.10 118.95 115.87 1a2i s ARG 44 Ca 0.39 -2.19 -0.30 0.00 -0.52 0.00 0.00 55.73 53.11 1a2i s ARG 44 Cb -0.04 -1.42 -0.05 0.00 0.52 0.00 0.00 34.95 33.96 1a2i s ARG 44 CO -0.03 -0.21 1.03 0.15 0.02 0.00 0.00 175.30 176.27 1a2i s LYS 45 N -3.79 4.58 0.15 3.54 3.01 -1.26 -4.94 119.74 121.04 1a2i s LYS 45 Ca 0.25 1.53 -0.17 0.00 -1.01 0.00 0.00 55.97 56.57 1a2i s LYS 45 Cb 0.06 -3.39 0.04 0.00 -1.01 0.00 0.00 37.83 33.53 1a2i s LYS 45 CO 0.12 0.01 1.76 0.00 0.51 0.00 0.00 175.35 177.76 1a2i n GLY 47 N -1.21 2.97 3.75 0.00 0.00 -1.26 -2.89 105.19 106.54 1a2i n GLY 47 Ca 0.01 -1.12 -0.37 0.00 0.00 0.00 0.00 46.02 44.54 1a2i n GLY 47 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a2i s THR 48 N 1.40 5.29 -0.34 2.61 2.01 -0.94 -4.92 115.64 120.75 1a2i s THR 48 Ca 0.60 0.58 -0.32 0.00 0.31 0.00 0.00 61.69 62.86 1a2i s THR 48 Cb 0.27 -3.64 -0.09 0.00 0.01 0.00 0.00 72.50 69.05 1a2i s THR 48 CO -0.01 0.42 2.24 0.00 -0.69 0.00 0.00 174.62 176.58 1a2i n ALA 49 N 3.33 1.29 0.00 7.40 0.00 -1.26 0.63 120.51 131.89 1a2i n ALA 49 Ca -0.12 -0.22 0.00 0.00 0.00 0.00 0.00 53.44 53.10 1a2i n ALA 49 Cb 0.52 -2.74 0.00 0.00 0.00 0.00 0.00 19.45 17.23 1a2i n ALA 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a2i n GLY 50 N 6.22 1.70 0.00 0.00 0.00 -1.26 -5.00 105.19 106.86 1a2i n GLY 50 Ca 0.38 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.40 1a2i n GLY 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a2i n HIS 52 N 0.00 3.02 -3.42 0.00 8.25 -1.14 -4.75 115.22 117.17 1a2i n HIS 52 Ca 0.00 -3.39 -0.26 0.00 -0.26 0.00 0.00 57.72 53.81 1a2i n HIS 52 Cb 0.00 -0.94 -0.09 0.00 1.12 0.00 0.00 29.99 30.08 1a2i n HIS 52 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 1a2i n ASP 53 N 1.18 1.08 -0.04 0.41 2.03 -1.25 -4.38 116.55 115.59 1a2i n ASP 53 Ca 0.27 -2.81 -0.01 0.00 0.52 0.00 0.00 54.79 52.77 1a2i n ASP 53 Cb 0.37 -0.64 -0.10 0.00 -0.72 0.00 0.00 41.12 40.03 1a2i n ASP 53 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 1a2i n SER 54 N 1.88 2.05 -3.13 1.67 2.88 -1.15 -4.85 113.62 112.97 1a2i n SER 54 Ca 0.25 0.00 -0.21 0.00 -1.33 0.00 0.00 58.87 57.59 1a2i n SER 54 Cb 0.46 1.13 -0.00 0.00 -0.75 0.00 0.00 64.21 65.05 1a2i n SER 54 CO 0.00 0.00 0.00 0.23 -1.23 0.00 0.00 175.04 174.04 1a2i n MET 55 N -2.24 -3.29 -3.31 -1.46 2.81 -1.26 -4.88 117.12 103.49 1a2i n MET 55 Ca -0.12 0.53 -0.26 0.00 -1.81 0.00 0.00 57.70 56.04 1a2i n MET 55 Cb 0.66 -5.22 -0.07 0.00 -0.71 0.00 0.00 33.22 27.87 1a2i n MET 55 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 1a2i n ASP 56 N -2.20 2.23 -0.36 7.83 8.00 -1.26 -4.95 116.55 125.84 1a2i n ASP 56 Ca -0.05 -3.13 0.02 0.00 0.71 0.00 0.00 54.79 52.34 1a2i n ASP 56 Cb 0.56 -0.66 0.08 0.00 -0.02 0.00 0.00 41.12 41.09 1a2i n ASP 56 CO 0.00 0.00 0.00 0.50 -0.39 0.00 0.00 177.20 177.31 1a2i h LYS 57 N 4.07 -0.01 -3.33 -1.24 3.11 -1.98 0.14 116.57 117.34 1a2i h LYS 57 Ca 0.14 0.00 -0.62 0.00 -2.81 0.00 0.00 60.65 57.36 1a2i h LYS 57 Cb 0.75 0.00 0.02 0.00 -1.00 0.00 0.00 32.23 32.00 1a2i h LYS 57 CO 0.67 -0.01 3.44 0.36 -2.81 0.00 0.00 179.45 181.11 1a2i n LYS 58 N -5.53 3.16 -2.89 1.90 2.85 -1.26 -4.43 118.16 111.95 1a2i n LYS 58 Ca 0.12 -2.12 0.02 0.00 -1.05 0.00 0.00 58.31 55.28 1a2i n LYS 58 Cb 0.44 -2.83 0.00 0.00 -0.65 0.00 0.00 35.03 31.99 1a2i n LYS 58 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 177.40 177.69 1a2i s ASP 59 N 2.71 -0.63 0.21 -5.58 2.15 0.04 -5.16 116.67 110.41 1a2i s ASP 59 Ca 0.60 -0.29 -0.17 0.00 0.43 0.00 0.00 52.55 53.11 1a2i s ASP 59 Cb 0.16 0.83 -0.08 0.00 -0.30 0.00 0.00 42.92 43.53 1a2i s ASP 59 CO -0.05 -0.07 0.67 -1.59 -0.17 0.00 0.00 175.17 173.95 1a2i s LYS 60 N 1.99 4.13 0.00 4.34 0.00 -1.26 -4.31 119.74 124.63 1a2i s LYS 60 Ca 0.15 0.72 0.00 0.00 0.00 0.00 0.00 55.97 56.84 1a2i s LYS 60 Cb 0.01 -2.84 0.00 0.00 0.00 0.00 0.00 37.83 35.00 1a2i s LYS 60 CO -0.14 0.39 0.00 0.43 0.00 0.00 0.00 175.35 176.04 1a2i n SER 61 N 0.61 0.00 0.00 0.03 7.64 -1.26 -4.99 113.62 115.65 1a2i n SER 61 Ca -0.03 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.85 1a2i n SER 61 Cb 0.52 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.72 1a2i n SER 61 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1a2i n ALA 62 N 0.00 0.00 0.68 -0.43 0.00 -1.26 -4.91 120.51 114.59 1a2i n ALA 62 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.52 1a2i n ALA 62 Cb 0.00 0.00 0.38 0.00 0.00 0.00 0.00 19.45 19.83 1a2i n ALA 62 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 1a2i n LYS 63 N -1.46 0.14 -2.28 0.00 2.85 -1.26 -4.51 118.16 111.64 1a2i n LYS 63 Ca 0.00 0.17 -0.34 0.00 -1.05 0.00 0.00 58.31 57.09 1a2i n LYS 63 Cb 0.00 -1.50 -0.04 0.00 -0.65 0.00 0.00 35.03 32.84 1a2i n LYS 63 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 177.40 177.55 1a2i s GLY 64 N -2.74 0.65 0.28 2.58 0.00 -1.26 -2.91 107.32 103.91 1a2i s GLY 64 Ca 0.12 -1.70 0.01 0.00 0.00 0.00 0.00 44.72 43.15 1a2i s GLY 64 CO 0.26 3.11 1.75 -1.82 0.00 0.00 0.00 173.10 176.41 1a2i h TYR 65 N 10.97 0.80 0.00 1.90 3.20 -1.79 1.09 116.97 133.14 1a2i h TYR 65 Ca 0.07 0.04 0.00 0.00 3.14 0.00 0.00 58.73 61.98 1a2i h TYR 65 Cb 1.03 -0.22 0.00 0.00 1.54 0.00 0.00 36.73 39.08 1a2i h TYR 65 CO 1.22 0.15 0.00 0.98 -1.64 0.00 0.00 178.16 178.86 1a2i n TYR 66 N -4.89 0.00 -0.06 -3.82 4.19 -1.26 -2.72 117.16 108.60 1a2i n TYR 66 Ca 0.19 0.00 -0.03 0.00 3.31 0.00 0.00 57.90 61.37 1a2i n TYR 66 Cb 0.50 -0.03 -0.16 0.00 0.49 0.00 0.00 39.34 40.14 1a2i n TYR 66 CO 0.00 0.00 0.00 1.58 0.91 0.00 0.00 176.86 179.35 1a2i n HIS 67 N -1.03 0.07 0.84 2.98 -0.00 0.36 -3.74 115.22 114.71 1a2i n HIS 67 Ca 0.21 0.02 0.08 0.00 0.46 0.00 0.00 57.72 58.49 1a2i n HIS 67 Cb 0.12 -0.86 0.23 0.00 -0.12 0.00 0.00 29.99 29.36 1a2i n HIS 67 CO 0.00 0.00 0.00 1.33 0.46 0.00 0.00 176.34 178.13 1a2i n VAL 68 N -2.62 0.45 0.07 3.57 0.24 -0.31 -1.40 118.33 118.34 1a2i n VAL 68 Ca -0.23 -0.49 0.01 0.00 -2.04 0.00 0.00 64.34 61.59 1a2i n VAL 68 Cb 0.96 0.32 -0.01 0.00 -1.47 0.00 0.00 33.84 33.64 1a2i n VAL 68 CO 0.00 0.00 0.00 0.23 -2.14 0.00 0.00 176.83 174.92 1a2i n MET 69 N 0.61 4.44 0.09 7.34 2.81 -1.20 -3.75 117.12 127.45 1a2i n MET 69 Ca 0.14 -0.01 0.00 0.00 -1.81 0.00 0.00 57.70 56.03 1a2i n MET 69 Cb 0.34 -0.73 0.00 0.00 -0.71 0.00 0.00 33.22 32.12 1a2i n MET 69 CO 0.00 0.00 0.00 0.72 1.51 0.00 0.00 175.97 178.20 1a2i n HIS 70 N -1.21 -1.34 -1.40 2.03 -0.00 -1.23 -2.91 115.22 109.16 1a2i n HIS 70 Ca 0.00 0.24 -0.54 0.00 -0.00 0.00 0.00 57.72 57.42 1a2i n HIS 70 Cb 0.04 0.36 -0.07 0.00 -0.00 0.00 0.00 29.99 30.33 1a2i n HIS 70 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.34 172.87 1a2i n ASP 71 N -3.31 -0.25 -0.07 0.41 -0.08 -0.49 -3.88 116.55 108.88 1a2i n ASP 71 Ca 0.00 1.09 -0.05 0.00 -1.51 0.00 0.00 54.79 54.32 1a2i n ASP 71 Cb 0.00 -0.87 -0.14 0.00 2.34 0.00 0.00 41.12 42.45 1a2i n ASP 71 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1a2i n LYS 72 N 1.32 1.01 -1.15 -0.67 4.01 -1.26 -4.47 118.16 116.96 1a2i n LYS 72 Ca 0.18 -0.04 -0.34 0.00 -0.51 0.00 0.00 58.31 57.60 1a2i n LYS 72 Cb 0.11 -1.45 -0.02 0.00 -0.51 0.00 0.00 35.03 33.15 1a2i n LYS 72 CO 0.00 0.00 0.00 0.09 -1.11 0.00 0.00 177.40 176.38 1a2i n ASN 73 N -2.55 6.89 -4.38 4.39 3.02 -1.26 -4.81 115.26 116.55 1a2i n ASN 73 Ca -0.24 -2.51 -0.22 0.00 -0.03 0.00 0.00 54.58 51.58 1a2i n ASN 73 Cb 0.96 -1.40 -0.11 0.00 -0.61 0.00 0.00 39.78 38.62 1a2i n ASN 73 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 1a2i s THR 74 N 2.77 2.05 0.42 3.41 -4.23 -1.26 -5.01 115.64 113.79 1a2i s THR 74 Ca 0.58 -2.13 0.26 0.00 -1.18 0.00 0.00 61.69 59.22 1a2i s THR 74 Cb 0.15 -2.05 0.28 0.00 1.34 0.00 0.00 72.50 72.22 1a2i s THR 74 CO -0.05 -0.37 2.06 0.50 -0.54 0.00 0.00 174.62 176.23 1a2i h LYS 75 N 2.83 0.00 -6.39 3.99 3.64 -1.94 -3.43 116.57 115.28 1a2i h LYS 75 Ca -0.41 0.00 -0.62 0.00 -1.27 0.00 0.00 60.65 58.35 1a2i h LYS 75 Cb 1.22 0.00 -0.15 0.00 -0.41 0.00 0.00 32.23 32.89 1a2i h LYS 75 CO 0.55 0.13 -0.76 -0.06 -2.27 0.00 0.00 179.45 177.04 1a2i s PHE 76 N -4.24 2.42 0.09 1.91 0.08 -1.26 -5.09 117.98 111.90 1a2i s PHE 76 Ca -0.03 -0.30 -0.31 0.00 0.12 0.00 0.00 56.93 56.41 1a2i s PHE 76 Cb 0.13 -1.12 -0.09 0.00 -0.57 0.00 0.00 43.02 41.37 1a2i s PHE 76 CO 0.60 0.59 1.68 0.15 -0.10 0.00 0.00 175.22 178.14 1a2i s LYS 77 N -3.13 4.19 0.21 0.44 1.02 -1.26 -4.98 119.74 116.23 1a2i s LYS 77 Ca 0.26 2.39 0.03 0.00 0.02 0.00 0.00 55.97 58.68 1a2i s LYS 77 Cb -0.07 -3.54 -0.03 0.00 -0.52 0.00 0.00 37.83 33.67 1a2i s LYS 77 CO 0.14 -0.74 0.35 -1.54 -0.92 0.00 0.00 175.35 172.63 1a2i s SER 78 N 2.30 6.33 0.04 2.83 1.04 -1.26 -4.84 113.70 120.15 1a2i s SER 78 Ca 0.75 0.16 -0.10 0.00 0.48 0.00 0.00 55.95 57.24 1a2i s SER 78 Cb -0.42 -1.90 -0.03 0.00 0.10 0.00 0.00 66.02 63.77 1a2i s SER 78 CO 0.33 -0.04 1.17 0.00 0.98 0.00 0.00 173.24 175.68 1a2i h VAL 80 N -0.08 1.20 0.28 0.00 2.07 -1.72 0.22 116.25 118.22 1a2i h VAL 80 Ca 0.03 -0.74 0.00 0.00 0.82 0.00 0.00 66.70 66.81 1a2i h VAL 80 Cb 0.16 0.77 -0.04 0.00 -1.52 0.00 0.00 31.29 30.66 1a2i h VAL 80 CO -0.22 0.27 -0.52 1.23 0.02 0.00 0.00 177.57 178.35 1a2i h GLY 81 N 0.88 -1.20 0.92 2.17 0.00 -0.85 1.50 103.07 106.49 1a2i h GLY 81 Ca 0.15 0.62 -0.02 0.00 0.00 0.00 0.00 47.33 48.08 1a2i h GLY 81 CO -0.00 -0.31 0.12 0.00 0.00 0.00 0.00 176.54 176.35 1a2i h HIS 83 N 0.41 0.58 -0.86 0.00 3.86 -0.50 0.42 115.15 119.06 1a2i h HIS 83 Ca 0.11 0.03 0.08 0.00 -1.16 0.00 0.00 60.37 59.44 1a2i h HIS 83 Cb 0.23 -0.14 -0.06 0.00 1.06 0.00 0.00 27.41 28.50 1a2i h HIS 83 CO 0.00 0.13 0.56 0.28 0.86 0.00 0.00 177.93 179.76 1a2i h VAL 84 N 0.51 1.00 -0.04 2.45 2.07 0.26 1.47 116.25 123.98 1a2i h VAL 84 Ca 0.40 -0.31 -0.18 0.00 0.82 0.00 0.00 66.70 67.43 1a2i h VAL 84 Cb 0.55 0.04 -0.01 0.00 -1.52 0.00 0.00 31.29 30.35 1a2i h VAL 84 CO -0.36 0.16 -0.77 -0.33 0.02 0.00 0.00 177.57 176.29 1a2i h GLU 85 N 0.89 0.28 0.04 1.57 4.39 -0.01 0.20 114.58 121.94 1a2i h GLU 85 Ca 0.38 -0.25 -0.00 0.00 0.34 0.00 0.00 59.36 59.83 1a2i h GLU 85 Cb 0.33 0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.04 1a2i h GLU 85 CO -0.15 0.92 -0.02 0.28 -1.16 0.00 0.00 179.01 178.88 1a2i h VAL 86 N 0.18 1.37 0.00 3.13 2.07 0.16 -3.08 116.25 120.08 1a2i h VAL 86 Ca -0.03 -1.55 0.00 0.00 0.82 0.00 0.00 66.70 65.94 1a2i h VAL 86 Cb 1.35 2.37 0.00 0.00 -1.52 0.00 0.00 31.29 33.49 1a2i h VAL 86 CO 0.12 0.38 0.00 0.00 0.02 0.00 0.00 177.57 178.09 1a2i n ALA 87 N -2.49 1.81 -1.44 1.67 0.00 0.48 -4.84 120.51 115.70 1a2i n ALA 87 Ca -0.09 -0.01 -0.57 0.00 0.00 0.00 0.00 53.44 52.78 1a2i n ALA 87 Cb 0.33 -1.34 -0.09 0.00 0.00 0.00 0.00 19.45 18.35 1a2i n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a2i n GLY 88 N 0.32 0.13 3.19 0.00 0.00 0.71 -2.48 105.19 107.06 1a2i n GLY 88 Ca 0.04 0.86 -0.00 0.00 0.00 0.00 0.00 46.02 46.92 1a2i n GLY 88 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a2i n ALA 89 N 3.66 -2.02 0.00 4.61 0.00 -1.26 -4.87 120.51 120.62 1a2i n ALA 89 Ca 0.28 0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.73 1a2i n ALA 89 Cb -0.05 -0.52 0.00 0.00 0.00 0.00 0.00 19.45 18.88 1a2i n ALA 89 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1a2i n ASP 90 N 1.27 0.00 -0.41 0.00 2.03 -1.04 -5.14 116.55 113.26 1a2i n ASP 90 Ca -0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1a2i n ASP 90 Cb 0.50 0.12 0.00 0.00 -0.72 0.00 0.00 41.12 41.02 1a2i n ASP 90 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1a2i n ALA 91 N -1.62 -1.31 0.00 -1.67 0.00 -1.26 -4.78 120.51 109.88 1a2i n ALA 91 Ca 0.00 0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1a2i n ALA 91 Cb 0.00 -0.74 0.00 0.00 0.00 0.00 0.00 19.45 18.71 1a2i n ALA 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1a2i n ALA 92 N -1.30 0.00 -0.03 0.00 0.00 -1.26 -4.53 120.51 113.39 1a2i n ALA 92 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 53.44 53.27 1a2i n ALA 92 Cb 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.43 1a2i n ALA 92 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1a2i h LYS 93 N 0.00 0.73 0.00 0.00 1.79 -1.90 -0.62 116.57 116.57 1a2i h LYS 93 Ca 0.00 -0.57 0.00 0.00 -2.18 0.00 0.00 60.65 57.90 1a2i h LYS 93 Cb 0.00 0.11 0.00 0.00 -1.58 0.00 0.00 32.23 30.76 1a2i h LYS 93 CO 0.00 1.19 0.00 1.17 -1.08 0.00 0.00 179.45 180.73 1a2i n LYS 94 N -4.04 0.04 0.00 3.15 4.81 -1.26 0.30 118.16 121.15 1a2i n LYS 94 Ca -0.07 0.44 0.05 0.00 -0.87 0.00 0.00 58.31 57.85 1a2i n LYS 94 Cb 0.69 -1.60 -0.04 0.00 0.02 0.00 0.00 35.03 34.10 1a2i n LYS 94 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 1a2i n LYS 95 N -1.67 3.14 0.00 1.64 4.81 -0.99 -2.20 118.16 122.89 1a2i n LYS 95 Ca 0.01 -0.18 0.00 0.00 -0.87 0.00 0.00 58.31 57.27 1a2i n LYS 95 Cb 0.08 -1.02 0.00 0.00 0.02 0.00 0.00 35.03 34.10 1a2i n LYS 95 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1a2i n ASP 96 N -0.96 1.23 0.00 3.14 9.92 0.85 -3.88 116.55 126.85 1a2i n ASP 96 Ca 0.03 -1.28 0.00 0.00 -0.53 0.00 0.00 54.79 53.01 1a2i n ASP 96 Cb 0.18 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.66 1a2i n ASP 96 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 1a2i n LEU 97 N -0.14 0.75 -0.33 0.64 4.77 0.86 -2.60 117.00 120.96 1a2i n LEU 97 Ca 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 56.01 56.01 1a2i n LEU 97 Cb 0.08 0.00 0.07 0.00 -2.33 0.00 0.00 43.42 41.25 1a2i n LEU 97 CO 0.00 0.04 0.52 0.35 -1.33 0.00 0.00 177.39 176.97 1a2i n THR 98 N -2.66 0.78 -1.82 -5.08 -2.24 -1.20 -4.78 114.28 97.29 1a2i n THR 98 Ca 0.00 -0.89 -0.37 0.00 -2.27 0.00 0.00 64.05 60.52 1a2i n THR 98 Cb 0.37 0.64 0.05 0.00 -2.10 0.00 0.00 70.33 69.29 1a2i n THR 98 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1a2i s GLY 99 N -0.89 2.85 -0.13 3.38 0.00 -0.94 -4.88 107.32 106.71 1a2i s GLY 99 Ca 0.12 1.21 -0.10 0.00 0.00 0.00 0.00 44.72 45.95 1a2i s GLY 99 CO 0.09 1.66 0.07 0.00 0.00 0.00 0.00 173.10 174.91 1a2i s LYS 101 N -1.98 2.03 -0.39 0.00 2.36 -1.26 -4.57 119.74 115.93 1a2i s LYS 101 Ca -0.11 -0.87 -0.02 0.00 -2.55 0.00 0.00 55.97 52.41 1a2i s LYS 101 Cb 0.01 -1.94 0.00 0.00 -1.05 0.00 0.00 37.83 34.86 1a2i s LYS 101 CO 0.24 0.51 0.34 1.63 1.55 0.00 0.00 175.35 179.62 1a2i n LYS 102 N 2.53 -2.26 -2.94 4.03 5.02 -1.21 -5.02 118.16 118.31 1a2i n LYS 102 Ca -0.16 0.25 -0.13 0.00 -2.02 0.00 0.00 58.31 56.25 1a2i n LYS 102 Cb 0.52 -3.50 -0.02 0.00 -0.02 0.00 0.00 35.03 32.01 1a2i n LYS 102 CO 0.00 0.00 0.00 -1.13 -0.52 0.00 0.00 177.40 175.75 1a2i n SER 103 N -0.29 2.34 0.11 4.39 3.41 0.17 -4.73 113.62 119.03 1a2i n SER 103 Ca -0.02 -1.90 -0.03 0.00 -0.26 0.00 0.00 58.87 56.66 1a2i n SER 103 Cb 0.53 0.10 0.07 0.00 -0.26 0.00 0.00 64.21 64.65 1a2i n SER 103 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1a2i h LYS 104 N 0.00 0.00 0.00 4.33 1.79 -1.75 -3.35 116.57 117.58 1a2i h LYS 104 Ca -0.17 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.30 1a2i h LYS 104 Cb 0.54 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.19 1a2i h LYS 104 CO 0.28 0.74 -0.06 0.00 -1.08 0.00 0.00 179.45 179.33 1a2i s HIS 106 N -1.29 3.64 0.00 0.00 3.76 -1.26 -4.45 115.29 115.69 1a2i s HIS 106 Ca -0.02 0.85 0.00 0.00 -0.15 0.00 0.00 55.06 55.74 1a2i s HIS 106 Cb 0.00 -2.20 0.00 0.00 1.11 0.00 0.00 32.58 31.50 1a2i s HIS 106 CO 0.03 0.58 0.10 0.39 -0.85 0.00 0.00 174.74 174.98