#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 -1.49 -2.77 0.00 -0.04 -1.26 -5.06 135.00 124.38 1a2i n PRO 2 Ca 0.00 -1.12 -0.27 0.00 -0.04 0.00 0.00 63.50 62.08 1a2i n PRO 2 Cb 0.00 -0.88 -0.00 0.00 -0.04 0.00 0.00 33.50 32.58 1a2i n PRO 2 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1a2i s LYS 3 N -4.58 3.48 0.71 0.54 2.20 -1.26 -5.05 119.74 115.77 1a2i s LYS 3 Ca 0.43 0.07 -0.15 0.00 -0.36 0.00 0.00 55.97 55.96 1a2i s LYS 3 Cb -0.03 -2.43 0.03 0.00 -1.51 0.00 0.00 37.83 33.89 1a2i s LYS 3 CO 0.31 -0.17 1.17 0.00 -0.36 0.00 0.00 175.35 176.30 1a2i s ALA 4 N -2.67 2.24 0.84 3.13 0.00 -1.26 -5.01 121.76 119.03 1a2i s ALA 4 Ca 0.46 0.75 -0.12 0.00 0.00 0.00 0.00 51.96 53.06 1a2i s ALA 4 Cb -0.10 -3.41 0.10 0.00 0.00 0.00 0.00 23.12 19.70 1a2i s ALA 4 CO 0.43 -1.67 1.11 -1.25 0.00 0.00 0.00 175.76 174.39 1a2i s PRO 5 N -3.98 1.69 1.17 0.00 0.04 -1.26 -5.03 135.00 127.63 1a2i s PRO 5 Ca 0.71 0.49 -0.17 0.00 0.04 0.00 0.00 61.00 62.07 1a2i s PRO 5 Cb -0.26 -1.89 0.27 0.00 0.04 0.00 0.00 34.50 32.67 1a2i s PRO 5 CO 0.44 -1.86 0.62 0.00 0.04 0.00 0.00 177.00 176.23 1a2i n ALA 6 N -3.57 -3.75 -2.01 8.56 0.00 -1.26 -4.80 120.51 113.67 1a2i n ALA 6 Ca 0.07 -1.09 -0.22 0.00 0.00 0.00 0.00 53.44 52.20 1a2i n ALA 6 Cb 0.58 -0.10 0.09 0.00 0.00 0.00 0.00 19.45 20.02 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 -2.52 4.64 -0.96 0.00 1.47 -1.26 -4.52 116.67 113.53 1a2i s ASP 7 Ca 0.48 -0.63 0.00 0.00 1.18 0.00 0.00 52.55 53.58 1a2i s ASP 7 Cb -0.08 0.20 0.00 0.00 -0.34 0.00 0.00 42.92 42.70 1a2i s ASP 7 CO 0.40 -1.66 0.00 0.61 0.68 0.00 0.00 175.17 175.19 1a2i n GLY 8 N -2.58 0.36 3.55 2.12 0.00 -1.25 -4.93 105.19 102.45 1a2i n GLY 8 Ca 0.16 -0.49 -0.38 0.00 0.00 0.00 0.00 46.02 45.31 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 -2.77 3.25 -0.03 0.99 1.98 -1.13 -4.89 118.68 116.09 1a2i s LEU 9 Ca 0.00 -0.32 -0.03 0.00 -2.89 0.00 0.00 54.13 50.89 1a2i s LEU 9 Cb 0.00 -2.55 -0.04 0.00 0.66 0.00 0.00 46.19 44.26 1a2i s LEU 9 CO 0.00 -2.11 0.14 -0.75 -1.89 0.00 0.00 176.35 171.73 1a2i s LYS 10 N 6.29 3.32 -0.29 1.98 2.20 -1.26 -0.51 119.74 131.47 1a2i s LYS 10 Ca 0.53 -0.34 0.03 0.00 -0.36 0.00 0.00 55.97 55.83 1a2i s LYS 10 Cb -0.08 -3.04 0.07 0.00 -1.51 0.00 0.00 37.83 33.27 1a2i s LYS 10 CO 0.12 0.69 -0.05 0.00 -0.36 0.00 0.00 175.35 175.75 1a2i s MET 11 N -1.68 1.89 -0.96 4.03 0.23 0.42 -4.96 119.30 118.27 1a2i s MET 11 Ca 0.23 -1.49 -0.01 0.00 -1.03 0.00 0.00 55.69 53.39 1a2i s MET 11 Cb -0.12 -2.95 0.30 0.00 -1.53 0.00 0.00 34.83 30.53 1a2i s MET 11 CO 0.14 -0.71 1.35 -1.91 -2.03 0.00 0.00 175.02 171.86 1a2i n GLU 12 N 4.40 4.14 0.00 3.16 0.00 -1.26 -2.88 120.64 128.19 1a2i n GLU 12 Ca -0.07 -4.61 0.10 0.00 0.00 0.00 0.00 57.16 52.58 1a2i n GLU 12 Cb 0.42 -2.44 -0.09 0.00 0.00 0.00 0.00 31.44 29.33 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 1.00 4.37 -2.44 4.31 0.00 -1.26 -4.97 120.51 121.51 1a2i n ALA 13 Ca 0.29 -0.56 -0.23 0.00 0.00 0.00 0.00 53.44 52.94 1a2i n ALA 13 Cb 0.34 -0.81 -0.09 0.00 0.00 0.00 0.00 19.45 18.90 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 -3.07 0.52 -0.39 0.00 -4.23 -1.26 -5.00 115.64 102.20 1a2i s THR 14 Ca 0.06 -2.00 0.20 0.00 -1.18 0.00 0.00 61.69 58.78 1a2i s THR 14 Cb 0.16 -2.44 0.21 0.00 1.34 0.00 0.00 72.50 71.76 1a2i s THR 14 CO 0.86 0.00 1.62 1.17 -0.54 0.00 0.00 174.62 177.73 1a2i n LYS 15 N -0.78 0.14 -3.99 3.99 4.81 -1.26 -3.98 118.16 117.09 1a2i n LYS 15 Ca -0.03 0.53 -0.31 0.00 -0.87 0.00 0.00 58.31 57.64 1a2i n LYS 15 Cb 0.65 -1.88 -0.15 0.00 0.02 0.00 0.00 35.03 33.68 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 -3.40 1.53 0.74 1.64 -1.52 -1.26 -5.11 119.66 112.28 1a2i s GLN 16 Ca 0.01 -1.98 -0.11 0.00 -1.95 0.00 0.00 55.36 51.33 1a2i s GLN 16 Cb 0.07 -3.15 0.03 0.00 -0.22 0.00 0.00 33.01 29.74 1a2i s GLN 16 CO 0.26 -0.98 1.08 -1.25 -0.25 0.00 0.00 175.29 174.14 1a2i s PRO 17 N 0.71 2.58 0.03 2.91 0.04 -1.26 -4.84 135.00 135.16 1a2i s PRO 17 Ca 0.12 0.82 -0.06 0.00 0.04 0.00 0.00 61.00 61.93 1a2i s PRO 17 Cb -0.20 -1.96 -0.01 0.00 0.04 0.00 0.00 34.50 32.37 1a2i s PRO 17 CO -0.07 -1.32 0.11 0.08 0.04 0.00 0.00 177.00 175.84 1a2i s VAL 18 N -3.09 0.11 -0.21 -0.36 1.01 -1.14 -4.83 120.40 111.89 1a2i s VAL 18 Ca 0.59 -0.95 -0.00 0.00 0.00 0.00 0.00 61.98 61.62 1a2i s VAL 18 Cb -0.14 -0.72 0.02 0.00 0.00 0.00 0.00 36.38 35.54 1a2i s VAL 18 CO 0.55 -0.52 -0.13 -0.69 0.00 0.00 0.00 175.10 174.30 1a2i s VAL 19 N -2.17 2.45 0.34 2.92 1.01 -1.26 -0.43 120.40 123.25 1a2i s VAL 19 Ca -0.09 -0.99 0.08 0.00 0.00 0.00 0.00 61.98 60.98 1a2i s VAL 19 Cb -0.04 -2.15 -0.03 0.00 0.00 0.00 0.00 36.38 34.16 1a2i s VAL 19 CO -0.02 0.37 0.27 0.12 0.00 0.00 0.00 175.10 175.84 1a2i s PHE 20 N 1.30 2.88 0.01 5.22 5.36 0.34 -4.90 117.98 128.18 1a2i s PHE 20 Ca 0.02 -0.31 -0.02 0.00 -0.96 0.00 0.00 56.93 55.66 1a2i s PHE 20 Cb -0.15 -1.78 -0.01 0.00 -0.34 0.00 0.00 43.02 40.74 1a2i s PHE 20 CO -0.09 0.20 0.01 -0.80 -1.46 0.00 0.00 175.22 173.09 1a2i s ASN 21 N -3.98 0.16 -0.02 6.13 0.01 -1.26 -2.83 114.94 113.15 1a2i s ASN 21 Ca 0.41 -0.37 0.19 0.00 -0.71 0.00 0.00 52.86 52.38 1a2i s ASN 21 Cb -0.05 0.12 -0.29 0.00 0.41 0.00 0.00 41.25 41.44 1a2i s ASN 21 CO 0.26 -0.28 0.47 1.41 -1.51 0.00 0.00 177.10 177.45 1a2i n HIS 22 N 1.72 0.00 1.63 2.20 8.25 -1.26 -4.03 115.22 123.73 1a2i n HIS 22 Ca -0.22 0.00 0.15 0.00 -0.26 0.00 0.00 57.72 57.39 1a2i n HIS 22 Cb 0.56 -0.38 0.81 0.00 1.12 0.00 0.00 29.99 32.09 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 -2.08 0.07 -0.09 0.41 2.88 -1.26 -3.12 113.62 110.43 1a2i n SER 23 Ca -0.03 -0.51 -0.11 0.00 -1.33 0.00 0.00 58.87 56.90 1a2i n SER 23 Cb 0.48 -0.16 -0.13 0.00 -0.75 0.00 0.00 64.21 63.65 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 -1.13 1.23 -1.31 2.46 -1.04 -1.26 -4.39 114.28 108.84 1a2i n THR 24 Ca 0.18 -0.67 -0.29 0.00 -2.04 0.00 0.00 64.05 61.22 1a2i n THR 24 Cb 0.20 -0.76 0.12 0.00 -1.82 0.00 0.00 70.33 68.07 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 -2.80 3.10 -0.13 -1.42 8.25 -1.20 -4.51 115.22 116.51 1a2i n HIS 25 Ca -0.32 -2.50 -0.11 0.00 -0.26 0.00 0.00 57.72 54.53 1a2i n HIS 25 Cb 1.03 -1.20 -0.02 0.00 1.12 0.00 0.00 29.99 30.92 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 1.57 0.71 0.00 -0.41 1.57 -1.75 -1.94 116.57 116.33 1a2i h LYS 26 Ca 0.60 -0.26 0.00 0.00 -1.87 0.00 0.00 60.65 59.13 1a2i h LYS 26 Cb 1.69 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.95 1a2i h LYS 26 CO 1.35 0.84 0.00 -1.13 -0.57 0.00 0.00 179.45 179.94 1a2i n SER 27 N -4.40 0.40 -4.79 0.86 3.41 -1.26 -4.66 113.62 103.18 1a2i n SER 27 Ca -0.01 0.61 -0.39 0.00 -0.26 0.00 0.00 58.87 58.81 1a2i n SER 27 Cb 0.33 -0.69 -0.06 0.00 -0.26 0.00 0.00 64.21 63.53 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 -3.20 4.62 0.18 -3.33 1.01 -0.73 -5.03 120.40 113.92 1a2i s VAL 28 Ca 0.05 1.40 -0.30 0.00 0.00 0.00 0.00 61.98 63.13 1a2i s VAL 28 Cb 0.09 -3.99 -0.08 0.00 0.00 0.00 0.00 36.38 32.40 1a2i s VAL 28 CO 0.32 0.53 1.24 -0.54 0.00 0.00 0.00 175.10 176.65 1a2i s LYS 29 N -1.03 4.45 0.54 2.72 3.01 -1.26 -4.88 119.74 123.28 1a2i s LYS 29 Ca 0.32 1.94 0.22 0.00 -1.01 0.00 0.00 55.97 57.43 1a2i s LYS 29 Cb -0.21 -3.23 1.39 0.00 -1.01 0.00 0.00 37.83 34.78 1a2i s LYS 29 CO 0.22 -0.16 2.09 0.00 0.51 0.00 0.00 175.35 178.00 1a2i n GLY 31 N -1.55 -1.17 0.10 0.00 0.00 -1.26 -0.56 105.19 100.74 1a2i n GLY 31 Ca 0.03 -0.16 -0.13 0.00 0.00 0.00 0.00 46.02 45.76 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 0.00 0.30 0.00 1.61 1.82 0.42 -3.32 116.42 117.25 1a2i h ASP 32 Ca 0.00 -0.31 -0.17 0.00 -0.39 0.00 0.00 57.03 56.15 1a2i h ASP 32 Cb 0.19 -0.10 -0.03 0.00 0.68 0.00 0.00 39.33 40.08 1a2i h ASP 32 CO 0.00 1.23 -1.45 0.00 -1.61 0.00 0.00 179.24 177.40 1a2i n HIS 34 N -4.09 1.33 -1.26 0.00 8.25 0.28 -4.93 115.22 114.80 1a2i n HIS 34 Ca -0.26 -2.16 -0.40 0.00 -0.26 0.00 0.00 57.72 54.65 1a2i n HIS 34 Cb 0.59 -1.89 0.00 0.00 1.12 0.00 0.00 29.99 29.81 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 3.45 -2.38 -2.41 4.41 1.44 -1.25 -4.55 115.22 113.93 1a2i n HIS 35 Ca 0.55 0.55 -0.43 0.00 -2.01 0.00 0.00 57.72 56.38 1a2i n HIS 35 Cb 0.36 -1.71 -0.02 0.00 0.12 0.00 0.00 29.99 28.74 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 -0.98 4.21 -0.34 -1.40 0.04 -1.26 -4.78 135.00 130.49 1a2i s PRO 36 Ca 0.57 1.66 -0.11 0.00 0.04 0.00 0.00 61.00 63.16 1a2i s PRO 36 Cb -0.57 -3.78 -0.00 0.00 0.04 0.00 0.00 34.50 30.18 1a2i s PRO 36 CO 0.63 -0.74 0.20 0.08 0.04 0.00 0.00 177.00 177.21 1a2i s VAL 37 N 3.58 4.85 0.00 -0.36 1.01 -0.70 -4.13 120.40 124.64 1a2i s VAL 37 Ca 0.55 -0.44 0.00 0.00 0.00 0.00 0.00 61.98 62.09 1a2i s VAL 37 Cb -0.22 -3.53 0.00 0.00 0.00 0.00 0.00 36.38 32.63 1a2i s VAL 37 CO 0.16 -0.03 0.00 -3.20 0.00 0.00 0.00 175.10 172.03 1a2i n ASN 38 N 5.03 0.00 0.00 3.32 5.15 -1.26 -2.75 115.26 124.75 1a2i n ASN 38 Ca -0.13 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.85 1a2i n ASN 38 Cb 0.49 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.74 1a2i n ASN 38 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1a2i n GLY 39 N -2.00 0.73 3.67 8.20 0.00 -1.26 -5.09 105.19 109.44 1a2i n GLY 39 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 1a2i n GLY 39 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a2i s LYS 40 N -0.61 2.78 -0.13 1.61 -2.85 -1.11 -5.02 119.74 114.41 1a2i s LYS 40 Ca 0.00 -0.61 -0.06 0.00 -1.00 0.00 0.00 55.97 54.31 1a2i s LYS 40 Cb 0.00 -2.66 -0.04 0.00 -2.06 0.00 0.00 37.83 33.07 1a2i s LYS 40 CO 0.00 0.63 0.07 -1.21 0.10 0.00 0.00 175.35 174.94 1a2i s GLU 41 N -1.49 3.50 0.15 1.78 2.02 -1.26 -1.72 118.70 121.68 1a2i s GLU 41 Ca 0.19 -0.29 -0.10 0.00 0.02 0.00 0.00 54.97 54.79 1a2i s GLU 41 Cb -0.11 -3.08 -0.00 0.00 0.10 0.00 0.00 34.13 31.03 1a2i s GLU 41 CO 0.09 0.58 0.30 0.34 0.02 0.00 0.00 175.26 176.59 1a2i s ASP 42 N -0.50 0.01 -0.70 -0.19 -1.08 -1.26 -5.04 116.67 107.91 1a2i s ASP 42 Ca 0.10 -0.77 0.05 0.00 -0.52 0.00 0.00 52.55 51.41 1a2i s ASP 42 Cb -0.12 0.43 0.17 0.00 -1.46 0.00 0.00 42.92 41.95 1a2i s ASP 42 CO 0.02 -0.88 0.50 -1.22 0.52 0.00 0.00 175.17 174.11 1a2i n TYR 43 N -0.20 3.21 -4.74 -5.34 4.01 -1.26 -4.81 117.16 108.03 1a2i n TYR 43 Ca -0.09 -4.30 -0.32 0.00 -0.16 0.00 0.00 57.90 53.03 1a2i n TYR 43 Cb 0.63 -0.61 -0.07 0.00 -0.31 0.00 0.00 39.34 38.98 1a2i n TYR 43 CO 0.00 0.00 0.00 -2.13 -0.46 0.00 0.00 176.86 174.27 1a2i n ARG 44 N 1.95 0.80 -2.83 -0.72 0.63 -1.26 -5.10 116.66 110.12 1a2i n ARG 44 Ca 0.20 -3.61 -0.40 0.00 -0.92 0.00 0.00 57.85 53.12 1a2i n ARG 44 Cb 0.35 0.97 -0.05 0.00 0.45 0.00 0.00 32.46 34.18 1a2i n ARG 44 CO 0.00 0.00 0.00 0.15 -2.51 0.00 0.00 177.63 175.27 1a2i s LYS 45 N -3.79 4.65 0.10 -0.14 3.01 -1.26 -4.96 119.74 117.35 1a2i s LYS 45 Ca 0.00 1.31 -0.21 0.00 -1.01 0.00 0.00 55.97 56.06 1a2i s LYS 45 Cb 0.00 -3.35 -0.11 0.00 -1.01 0.00 0.00 37.83 33.36 1a2i s LYS 45 CO 0.00 0.31 1.72 0.00 0.51 0.00 0.00 175.35 177.89 1a2i n GLY 47 N -1.00 2.84 3.76 0.00 0.00 -1.26 -2.91 105.19 106.62 1a2i n GLY 47 Ca -0.05 -0.99 -0.37 0.00 0.00 0.00 0.00 46.02 44.62 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 1.86 5.31 -0.35 2.61 2.01 -1.10 -4.92 115.64 121.06 1a2i s THR 48 Ca 0.52 0.50 -0.31 0.00 0.31 0.00 0.00 61.69 62.71 1a2i s THR 48 Cb 0.21 -3.59 -0.09 0.00 0.01 0.00 0.00 72.50 69.04 1a2i s THR 48 CO -0.01 0.45 2.26 0.00 -0.69 0.00 0.00 174.62 176.62 1a2i n ALA 49 N 3.12 1.26 0.00 7.40 0.00 -1.26 0.66 120.51 131.70 1a2i n ALA 49 Ca -0.14 -0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.05 1a2i n ALA 49 Cb 0.52 -2.76 0.00 0.00 0.00 0.00 0.00 19.45 17.22 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 6.21 1.68 0.00 0.00 0.00 -1.26 -5.01 105.19 106.81 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 2.58 -3.52 0.00 8.25 -1.15 -4.76 115.22 116.62 1a2i n HIS 52 Ca 0.00 -2.86 -0.27 0.00 -0.26 0.00 0.00 57.72 54.33 1a2i n HIS 52 Cb 0.00 -1.11 -0.10 0.00 1.12 0.00 0.00 29.99 29.90 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 0.98 1.25 -0.03 0.41 2.03 -1.25 -4.38 116.55 115.57 1a2i n ASP 53 Ca 0.30 -2.82 -0.01 0.00 0.52 0.00 0.00 54.79 52.78 1a2i n ASP 53 Cb 0.33 -0.65 -0.06 0.00 -0.72 0.00 0.00 41.12 40.03 1a2i n ASP 53 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 1a2i n SER 54 N 2.08 3.04 -3.16 1.67 3.41 -1.22 -4.84 113.62 114.61 1a2i n SER 54 Ca 0.25 0.00 -0.22 0.00 -0.26 0.00 0.00 58.87 58.64 1a2i n SER 54 Cb 0.44 0.96 0.01 0.00 -0.26 0.00 0.00 64.21 65.36 1a2i n SER 54 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 1a2i n MET 55 N -2.10 -3.91 -3.52 4.33 2.81 -1.26 -4.91 117.12 108.56 1a2i n MET 55 Ca -0.09 0.66 -0.27 0.00 -1.81 0.00 0.00 57.70 56.20 1a2i n MET 55 Cb 0.55 -5.42 -0.10 0.00 -0.71 0.00 0.00 33.22 27.54 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 -2.35 1.42 -0.40 7.83 8.00 -1.26 -4.97 116.55 124.81 1a2i n ASP 56 Ca -0.06 -2.87 -0.06 0.00 0.71 0.00 0.00 54.79 52.50 1a2i n ASP 56 Cb 0.58 -0.65 -0.04 0.00 -0.02 0.00 0.00 41.12 40.99 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 5.03 -0.01 -3.66 -1.24 3.11 -1.98 -0.55 116.57 117.28 1a2i h LYS 57 Ca 0.19 0.00 -0.70 0.00 -2.81 0.00 0.00 60.65 57.33 1a2i h LYS 57 Cb 0.81 0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 32.02 1a2i h LYS 57 CO 0.57 -0.00 3.33 1.17 -2.81 0.00 0.00 179.45 181.71 1a2i n LYS 58 N -5.35 3.16 0.11 1.90 0.00 -1.26 -3.78 118.16 112.93 1a2i n LYS 58 Ca 0.06 -2.51 0.00 0.00 0.00 0.00 0.00 58.31 55.86 1a2i n LYS 58 Cb 0.33 -3.12 0.00 0.00 0.00 0.00 0.00 35.03 32.24 1a2i n LYS 58 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1a2i n ASP 59 N 5.20 -0.31 0.00 3.14 -0.08 -0.21 -5.14 116.55 119.14 1a2i n ASP 59 Ca 0.60 0.36 0.00 0.00 -1.51 0.00 0.00 54.79 54.25 1a2i n ASP 59 Cb 0.34 0.46 0.00 0.00 2.34 0.00 0.00 41.12 44.26 1a2i n ASP 59 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1a2i n LYS 60 N -3.18 0.00 0.00 -0.67 4.01 -1.25 -4.90 118.16 112.18 1a2i n LYS 60 Ca 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.80 1a2i n LYS 60 Cb 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 35.03 34.52 1a2i n LYS 60 CO 0.00 0.00 0.00 0.45 -1.11 0.00 0.00 177.40 176.74 1a2i n SER 61 N -0.21 0.00 0.00 4.39 2.88 -1.26 -3.18 113.62 116.24 1a2i n SER 61 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1a2i n SER 61 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 1a2i n SER 61 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1a2i n ALA 62 N 0.00 0.00 0.26 -1.46 0.00 -1.26 -4.91 120.51 113.14 1a2i n ALA 62 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.51 1a2i n ALA 62 Cb 0.00 0.00 0.33 0.00 0.00 0.00 0.00 19.45 19.78 1a2i n ALA 62 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1a2i n LYS 63 N -1.58 0.08 -1.99 0.00 4.76 -1.25 -4.45 118.16 113.72 1a2i n LYS 63 Ca 0.00 0.45 -0.29 0.00 -2.87 0.00 0.00 58.31 55.60 1a2i n LYS 63 Cb 0.00 -1.69 -0.05 0.00 -1.84 0.00 0.00 35.03 31.46 1a2i n LYS 63 CO 0.00 0.00 0.00 0.20 -1.37 0.00 0.00 177.40 176.23 1a2i s GLY 64 N -3.25 0.08 0.36 0.72 0.00 -1.19 -3.38 107.32 100.66 1a2i s GLY 64 Ca 0.02 -1.21 0.10 0.00 0.00 0.00 0.00 44.72 43.63 1a2i s GLY 64 CO 0.20 3.55 1.86 -1.82 0.00 0.00 0.00 173.10 176.89 1a2i h TYR 65 N 12.47 0.80 -0.03 1.90 3.20 -1.78 0.81 116.97 134.35 1a2i h TYR 65 Ca -0.00 0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.89 1a2i h TYR 65 Cb 1.05 -0.25 0.00 0.00 1.54 0.00 0.00 36.73 39.07 1a2i h TYR 65 CO 1.17 0.27 0.00 0.98 -1.64 0.00 0.00 178.16 178.93 1a2i n TYR 66 N -4.57 0.02 -0.08 -3.82 4.19 -1.26 -3.40 117.16 108.23 1a2i n TYR 66 Ca 0.18 -0.01 -0.07 0.00 3.31 0.00 0.00 57.90 61.31 1a2i n TYR 66 Cb 0.52 0.00 -0.16 0.00 0.49 0.00 0.00 39.34 40.19 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 -0.26 0.06 1.03 2.98 -0.00 0.27 -3.82 115.22 115.49 1a2i n HIS 67 Ca 0.20 0.02 0.05 0.00 0.46 0.00 0.00 57.72 58.45 1a2i n HIS 67 Cb 0.25 -0.95 0.15 0.00 -0.12 0.00 0.00 29.99 29.32 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 -2.71 0.40 0.04 3.57 0.24 -0.24 -1.04 118.33 118.60 1a2i n VAL 68 Ca -0.29 -0.41 0.01 0.00 -2.04 0.00 0.00 64.34 61.61 1a2i n VAL 68 Cb 1.08 0.21 -0.01 0.00 -1.47 0.00 0.00 33.84 33.65 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 0.39 5.18 0.12 7.34 2.81 -1.24 -3.78 117.12 127.93 1a2i n MET 69 Ca 0.11 -0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.99 1a2i n MET 69 Cb 0.26 -0.66 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 -1.14 -1.86 -1.36 2.03 8.25 -1.21 -2.97 115.22 116.95 1a2i n HIS 70 Ca 0.00 0.33 -0.54 0.00 -0.26 0.00 0.00 57.72 57.25 1a2i n HIS 70 Cb 0.02 0.45 -0.07 0.00 1.12 0.00 0.00 29.99 31.50 1a2i n HIS 70 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 1a2i n ASP 71 N -3.43 0.11 -0.07 0.41 2.03 -0.20 -3.87 116.55 111.54 1a2i n ASP 71 Ca 0.00 1.04 -0.04 0.00 0.52 0.00 0.00 54.79 56.31 1a2i n ASP 71 Cb 0.00 -0.82 -0.16 0.00 -0.72 0.00 0.00 41.12 39.42 1a2i n ASP 71 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1a2i n LYS 72 N 1.59 0.68 -1.31 -0.67 5.02 -1.26 -4.51 118.16 117.70 1a2i n LYS 72 Ca 0.19 -0.05 -0.37 0.00 -2.02 0.00 0.00 58.31 56.06 1a2i n LYS 72 Cb 0.06 -1.54 -0.02 0.00 -0.02 0.00 0.00 35.03 33.51 1a2i n LYS 72 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 1a2i n ASN 73 N -2.62 6.57 -4.32 4.39 4.13 -1.26 -4.83 115.26 117.31 1a2i n ASN 73 Ca -0.24 -2.60 -0.20 0.00 1.68 0.00 0.00 54.58 53.22 1a2i n ASN 73 Cb 0.98 -1.48 -0.11 0.00 -1.54 0.00 0.00 39.78 37.63 1a2i n ASN 73 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1a2i s THR 74 N 2.81 1.74 0.41 3.41 -4.23 -1.26 -5.02 115.64 113.49 1a2i s THR 74 Ca 0.59 -1.96 0.28 0.00 -1.18 0.00 0.00 61.69 59.41 1a2i s THR 74 Cb 0.16 -1.85 0.30 0.00 1.34 0.00 0.00 72.50 72.45 1a2i s THR 74 CO -0.05 -0.39 2.07 0.50 -0.54 0.00 0.00 174.62 176.21 1a2i h LYS 75 N 3.12 0.00 -6.28 3.99 3.64 -1.93 -3.43 116.57 115.69 1a2i h LYS 75 Ca -0.41 0.00 -0.60 0.00 -1.27 0.00 0.00 60.65 58.37 1a2i h LYS 75 Cb 1.21 0.00 -0.13 0.00 -0.41 0.00 0.00 32.23 32.90 1a2i h LYS 75 CO 0.53 0.11 -0.73 -0.06 -2.27 0.00 0.00 179.45 177.04 1a2i s PHE 76 N -4.18 2.45 0.04 1.91 0.08 -1.26 -5.09 117.98 111.94 1a2i s PHE 76 Ca -0.03 -0.29 -0.30 0.00 0.12 0.00 0.00 56.93 56.43 1a2i s PHE 76 Cb 0.13 -1.10 -0.07 0.00 -0.57 0.00 0.00 43.02 41.41 1a2i s PHE 76 CO 0.58 0.64 1.60 0.15 -0.10 0.00 0.00 175.22 178.10 1a2i s LYS 77 N -3.40 4.21 0.26 0.44 1.02 -1.26 -4.98 119.74 116.04 1a2i s LYS 77 Ca 0.29 2.24 0.01 0.00 0.02 0.00 0.00 55.97 58.53 1a2i s LYS 77 Cb -0.06 -3.65 -0.04 0.00 -0.52 0.00 0.00 37.83 33.56 1a2i s LYS 77 CO 0.16 -0.72 0.44 -1.54 -0.92 0.00 0.00 175.35 172.77 1a2i s SER 78 N 2.44 6.34 0.04 2.83 1.04 -1.26 -4.82 113.70 120.31 1a2i s SER 78 Ca 0.72 0.35 -0.09 0.00 0.48 0.00 0.00 55.95 57.40 1a2i s SER 78 Cb -0.37 -1.98 -0.03 0.00 0.10 0.00 0.00 66.02 63.74 1a2i s SER 78 CO 0.31 -0.14 1.15 0.00 0.98 0.00 0.00 173.24 175.54 1a2i h VAL 80 N -0.07 1.25 -0.07 0.00 2.07 -1.74 -0.23 116.25 117.46 1a2i h VAL 80 Ca 0.03 -0.87 0.03 0.00 0.82 0.00 0.00 66.70 66.71 1a2i h VAL 80 Cb 0.15 0.48 -0.06 0.00 -1.52 0.00 0.00 31.29 30.34 1a2i h VAL 80 CO -0.21 0.34 -0.50 1.23 0.02 0.00 0.00 177.57 178.46 1a2i h GLY 81 N 1.08 -0.97 0.94 2.17 0.00 -1.06 1.60 103.07 106.83 1a2i h GLY 81 Ca 0.23 0.62 -0.02 0.00 0.00 0.00 0.00 47.33 48.15 1a2i h GLY 81 CO -0.01 -0.22 0.14 0.00 0.00 0.00 0.00 176.54 176.45 1a2i h HIS 83 N 0.46 0.62 -0.84 0.00 3.86 -0.14 0.42 115.15 119.53 1a2i h HIS 83 Ca 0.12 0.03 0.08 0.00 -1.16 0.00 0.00 60.37 59.45 1a2i h HIS 83 Cb 0.20 -0.16 -0.06 0.00 1.06 0.00 0.00 27.41 28.46 1a2i h HIS 83 CO 0.00 0.15 0.55 0.28 0.86 0.00 0.00 177.93 179.77 1a2i h VAL 84 N 0.54 1.00 -0.04 2.45 2.07 0.28 1.77 116.25 124.32 1a2i h VAL 84 Ca 0.40 -0.30 -0.19 0.00 0.82 0.00 0.00 66.70 67.44 1a2i h VAL 84 Cb 0.54 0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 30.36 1a2i h VAL 84 CO -0.35 0.16 -0.80 -0.33 0.02 0.00 0.00 177.57 176.27 1a2i h GLU 85 N 0.86 0.32 0.14 1.57 4.39 -0.02 0.64 114.58 122.49 1a2i h GLU 85 Ca 0.38 -0.30 -0.01 0.00 0.34 0.00 0.00 59.36 59.77 1a2i h GLU 85 Cb 0.34 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.06 1a2i h GLU 85 CO -0.15 0.97 -0.07 0.28 -1.16 0.00 0.00 179.01 178.88 1a2i h VAL 86 N 0.20 0.70 -0.64 3.13 2.07 0.15 -3.31 116.25 118.55 1a2i h VAL 86 Ca -0.04 -1.20 -0.08 0.00 0.82 0.00 0.00 66.70 66.20 1a2i h VAL 86 Cb 1.40 1.22 -0.03 0.00 -1.52 0.00 0.00 31.29 32.36 1a2i h VAL 86 CO 0.13 0.20 0.10 0.00 0.02 0.00 0.00 177.57 178.02 1a2i h ALA 87 N -0.51 0.85 0.00 1.67 0.00 0.25 -3.46 119.26 118.06 1a2i h ALA 87 Ca -0.02 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.62 1a2i h ALA 87 Cb 0.47 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1a2i h ALA 87 CO 0.03 0.62 0.00 0.41 0.00 0.00 0.00 179.25 180.31 1a2i n GLY 88 N -0.56 1.87 2.66 0.00 0.00 0.22 -1.11 105.19 108.27 1a2i n GLY 88 Ca 0.04 -0.13 -0.40 0.00 0.00 0.00 0.00 46.02 45.52 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 5.96 6.24 0.04 4.61 0.00 -1.26 -4.34 120.51 131.77 1a2i n ALA 89 Ca 0.00 -4.43 0.06 0.00 0.00 0.00 0.00 53.44 49.06 1a2i n ALA 89 Cb 0.00 -2.23 -0.09 0.00 0.00 0.00 0.00 19.45 17.13 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 0.11 2.16 -1.58 0.00 -0.08 -0.27 -5.11 116.55 111.78 1a2i n ASP 90 Ca 0.50 -0.07 0.02 0.00 -1.51 0.00 0.00 54.79 53.73 1a2i n ASP 90 Cb 0.26 1.49 -0.01 0.00 2.34 0.00 0.00 41.12 45.20 1a2i n ASP 90 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1a2i n ALA 91 N -1.85 -2.14 0.00 -1.67 0.00 -1.26 -4.65 120.51 108.94 1a2i n ALA 91 Ca -0.02 0.53 0.00 0.00 0.00 0.00 0.00 53.44 53.96 1a2i n ALA 91 Cb 0.29 -1.49 0.00 0.00 0.00 0.00 0.00 19.45 18.25 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 -2.79 0.00 -0.13 0.00 0.00 -1.26 -4.47 120.51 111.86 1a2i n ALA 92 Ca -0.01 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.31 1a2i n ALA 92 Cb 0.51 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.94 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 0.82 0.00 0.00 1.57 -1.91 -1.66 116.57 115.39 1a2i h LYS 93 Ca 0.00 -0.35 0.00 0.00 -1.87 0.00 0.00 60.65 58.43 1a2i h LYS 93 Cb 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.28 1a2i h LYS 93 CO 0.00 0.98 0.00 0.36 -0.57 0.00 0.00 179.45 180.22 1a2i n LYS 94 N -4.26 0.03 0.00 3.15 2.85 -1.26 0.26 118.16 118.93 1a2i n LYS 94 Ca -0.01 0.42 0.11 0.00 -1.05 0.00 0.00 58.31 57.77 1a2i n LYS 94 Cb 0.41 -1.58 -0.10 0.00 -0.65 0.00 0.00 35.03 33.11 1a2i n LYS 94 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 177.40 178.52 1a2i n LYS 95 N -1.65 0.27 0.00 -1.58 4.81 -0.68 -0.36 118.16 118.98 1a2i n LYS 95 Ca 0.01 -0.06 0.00 0.00 -0.87 0.00 0.00 58.31 57.39 1a2i n LYS 95 Cb 0.08 -1.53 0.00 0.00 0.02 0.00 0.00 35.03 33.61 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 -1.84 1.32 0.00 3.14 8.00 0.10 -3.86 116.55 123.41 1a2i n ASP 96 Ca 0.01 -1.46 0.00 0.00 0.71 0.00 0.00 54.79 54.05 1a2i n ASP 96 Cb 0.43 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.53 1a2i n ASP 96 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1a2i n LEU 97 N -0.23 1.14 0.00 0.64 4.77 0.73 -2.46 117.00 121.59 1a2i n LEU 97 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 1a2i n LEU 97 Cb 0.17 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.26 1a2i n LEU 97 CO 0.00 0.14 0.42 0.35 -1.33 0.00 0.00 177.39 176.97 1a2i n THR 98 N -2.64 0.68 -1.51 -5.08 -2.24 -1.00 -4.76 114.28 97.74 1a2i n THR 98 Ca 0.00 -0.84 -0.36 0.00 -2.27 0.00 0.00 64.05 60.58 1a2i n THR 98 Cb 0.41 0.66 0.08 0.00 -2.10 0.00 0.00 70.33 69.38 1a2i n THR 98 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1a2i n GLY 99 N -0.34 -0.00 0.12 3.38 0.00 0.52 -4.88 105.19 103.98 1a2i n GLY 99 Ca 0.00 -0.25 -0.22 0.00 0.00 0.00 0.00 46.02 45.55 1a2i n GLY 99 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a2i s LYS 101 N -2.47 1.12 -0.78 0.00 2.20 -1.26 -4.75 119.74 113.80 1a2i s LYS 101 Ca -0.27 -0.52 -0.00 0.00 -0.36 0.00 0.00 55.97 54.82 1a2i s LYS 101 Cb 0.07 -1.09 -0.00 0.00 -1.51 0.00 0.00 37.83 35.30 1a2i s LYS 101 CO 0.67 0.30 0.65 1.63 -0.36 0.00 0.00 175.35 178.24 1a2i n LYS 102 N 2.67 -4.32 -3.33 4.03 4.76 -1.20 -5.02 118.16 115.75 1a2i n LYS 102 Ca -0.14 0.56 -0.16 0.00 -2.87 0.00 0.00 58.31 55.69 1a2i n LYS 102 Cb 0.55 -4.70 -0.03 0.00 -1.84 0.00 0.00 35.03 29.01 1a2i n LYS 102 CO 0.00 0.00 0.00 -1.13 -1.37 0.00 0.00 177.40 174.90 1a2i n SER 103 N -2.39 2.66 0.11 4.39 3.41 0.23 -4.69 113.62 117.34 1a2i n SER 103 Ca -0.19 -2.11 -0.04 0.00 -0.26 0.00 0.00 58.87 56.28 1a2i n SER 103 Cb 0.61 0.19 0.06 0.00 -0.26 0.00 0.00 64.21 64.80 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 -1.72 -3.36 116.57 117.62 1a2i h LYS 104 Ca -0.21 -0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.26 1a2i h LYS 104 Cb 0.63 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.28 1a2i h LYS 104 CO 0.35 0.77 -0.07 0.00 -1.08 0.00 0.00 179.45 179.41 1a2i s HIS 106 N -1.34 3.54 -0.56 0.00 3.76 -1.26 -4.46 115.29 114.97 1a2i s HIS 106 Ca -0.02 0.70 0.04 0.00 -0.15 0.00 0.00 55.06 55.63 1a2i s HIS 106 Cb 0.00 -2.31 0.04 0.00 1.11 0.00 0.00 32.58 31.42 1a2i s HIS 106 CO 0.03 0.37 0.64 -0.85 -0.85 0.00 0.00 174.74 174.08