#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a2i s PRO 2 N 0.00 4.39 0.66 0.00 0.04 -1.26 -5.03 135.00 133.80 1a2i s PRO 2 Ca 0.00 1.63 -0.12 0.00 0.04 0.00 0.00 61.00 62.55 1a2i s PRO 2 Cb 0.00 -2.84 -0.01 0.00 0.04 0.00 0.00 34.50 31.69 1a2i s PRO 2 CO 0.00 0.03 1.05 0.15 0.04 0.00 0.00 177.00 178.28 1a2i s LYS 3 N -2.00 3.12 0.66 4.56 -0.14 -1.26 -5.01 119.74 119.67 1a2i s LYS 3 Ca 0.52 1.00 -0.17 0.00 -1.36 0.00 0.00 55.97 55.96 1a2i s LYS 3 Cb -0.26 -2.01 -0.00 0.00 -1.68 0.00 0.00 37.83 33.87 1a2i s LYS 3 CO 0.33 -0.95 1.20 0.00 -0.76 0.00 0.00 175.35 175.17 1a2i s ALA 4 N -2.89 2.36 0.59 5.17 0.00 -1.26 -4.99 121.76 120.74 1a2i s ALA 4 Ca 0.59 0.92 -0.15 0.00 0.00 0.00 0.00 51.96 53.31 1a2i s ALA 4 Cb -0.14 -3.45 -0.04 0.00 0.00 0.00 0.00 23.12 19.49 1a2i s ALA 4 CO 0.49 -1.48 1.05 -1.25 0.00 0.00 0.00 175.76 174.57 1a2i s PRO 5 N -3.65 3.37 1.22 0.00 0.04 -1.26 -5.03 135.00 129.69 1a2i s PRO 5 Ca 0.75 1.16 -0.18 0.00 0.04 0.00 0.00 61.00 62.77 1a2i s PRO 5 Cb -0.29 -2.04 0.26 0.00 0.04 0.00 0.00 34.50 32.47 1a2i s PRO 5 CO 0.39 -0.76 0.57 0.00 0.04 0.00 0.00 177.00 177.24 1a2i n ALA 6 N -2.05 -3.05 -2.21 8.56 0.00 -1.26 -4.69 120.51 115.81 1a2i n ALA 6 Ca 0.08 -1.44 -0.25 0.00 0.00 0.00 0.00 53.44 51.83 1a2i n ALA 6 Cb 0.53 -1.33 0.02 0.00 0.00 0.00 0.00 19.45 18.66 1a2i n ALA 6 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1a2i s ASP 7 N -2.42 5.82 0.00 0.00 1.01 -1.26 -4.43 116.67 115.39 1a2i s ASP 7 Ca 0.54 0.61 0.00 0.00 0.71 0.00 0.00 52.55 54.41 1a2i s ASP 7 Cb -0.11 -1.76 0.00 0.00 1.01 0.00 0.00 42.92 42.05 1a2i s ASP 7 CO 0.49 -0.83 0.00 0.61 0.21 0.00 0.00 175.17 175.65 1a2i n GLY 8 N -2.34 0.88 3.56 0.21 0.00 -1.26 -5.01 105.19 101.24 1a2i n GLY 8 Ca 0.02 -0.16 -0.35 0.00 0.00 0.00 0.00 46.02 45.53 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 0.00 3.28 0.21 0.99 1.98 -1.25 -4.93 118.68 118.97 1a2i s LEU 9 Ca 0.00 -0.65 -0.14 0.00 -2.89 0.00 0.00 54.13 50.45 1a2i s LEU 9 Cb 0.00 -2.56 -0.08 0.00 0.66 0.00 0.00 46.19 44.22 1a2i s LEU 9 CO 0.00 -2.18 0.60 -0.75 -1.89 0.00 0.00 176.35 172.13 1a2i s LYS 10 N 6.25 3.96 -0.49 1.98 2.20 -1.26 -1.64 119.74 130.75 1a2i s LYS 10 Ca 0.57 0.50 0.00 0.00 -0.36 0.00 0.00 55.97 56.69 1a2i s LYS 10 Cb -0.06 -2.75 0.13 0.00 -1.51 0.00 0.00 37.83 33.63 1a2i s LYS 10 CO 0.03 0.36 0.26 -1.64 -0.36 0.00 0.00 175.35 174.01 1a2i s MET 11 N -2.39 2.07 -0.99 4.03 -1.94 0.42 -4.93 119.30 115.58 1a2i s MET 11 Ca 0.44 -2.25 -0.01 0.00 -1.71 0.00 0.00 55.69 52.16 1a2i s MET 11 Cb -0.13 -3.50 0.31 0.00 2.01 0.00 0.00 34.83 33.52 1a2i s MET 11 CO 0.20 -1.09 1.54 -1.91 -0.01 0.00 0.00 175.02 173.75 1a2i n GLU 12 N 3.82 4.67 -0.00 2.03 0.00 -1.26 -2.45 120.64 127.44 1a2i n GLU 12 Ca 0.04 -4.64 0.07 0.00 0.00 0.00 0.00 57.16 52.63 1a2i n GLU 12 Cb 0.38 -2.45 -0.09 0.00 0.00 0.00 0.00 31.44 29.27 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 0.57 3.37 -2.51 4.31 0.00 -1.26 -5.01 120.51 119.98 1a2i n ALA 13 Ca 0.36 -0.38 -0.25 0.00 0.00 0.00 0.00 53.44 53.16 1a2i n ALA 13 Cb 0.31 -0.51 -0.09 0.00 0.00 0.00 0.00 19.45 19.17 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 -2.59 0.70 -0.84 0.00 -4.23 -1.26 -5.00 115.64 102.42 1a2i s THR 14 Ca 0.01 -2.00 0.11 0.00 -1.18 0.00 0.00 61.69 58.63 1a2i s THR 14 Cb 0.10 -2.42 0.10 0.00 1.34 0.00 0.00 72.50 71.63 1a2i s THR 14 CO 0.59 0.00 1.34 1.17 -0.54 0.00 0.00 174.62 177.18 1a2i n LYS 15 N -0.88 0.04 -3.80 3.99 4.81 -1.26 -3.95 118.16 117.11 1a2i n LYS 15 Ca -0.06 0.42 -0.30 0.00 -0.87 0.00 0.00 58.31 57.50 1a2i n LYS 15 Cb 0.65 -1.60 -0.14 0.00 0.02 0.00 0.00 35.03 33.96 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 -3.11 1.09 0.82 1.64 -1.52 -1.26 -5.12 119.66 112.20 1a2i s GLN 16 Ca 0.03 -1.57 -0.12 0.00 -1.95 0.00 0.00 55.36 51.75 1a2i s GLN 16 Cb 0.05 -2.41 0.08 0.00 -0.22 0.00 0.00 33.01 30.52 1a2i s GLN 16 CO 0.17 -1.03 1.11 -1.25 -0.25 0.00 0.00 175.29 174.03 1a2i s PRO 17 N 1.03 1.88 -0.00 2.91 0.04 -1.25 -4.86 135.00 134.74 1a2i s PRO 17 Ca 0.13 0.57 -0.13 0.00 0.04 0.00 0.00 61.00 61.60 1a2i s PRO 17 Cb -0.20 -1.90 0.02 0.00 0.04 0.00 0.00 34.50 32.46 1a2i s PRO 17 CO -0.13 -1.74 0.28 0.08 0.04 0.00 0.00 177.00 175.52 1a2i s VAL 18 N -3.18 0.07 -0.26 -0.36 1.01 -1.03 -4.85 120.40 111.80 1a2i s VAL 18 Ca 0.61 -0.56 -0.01 0.00 0.00 0.00 0.00 61.98 62.03 1a2i s VAL 18 Cb -0.14 -0.65 0.04 0.00 0.00 0.00 0.00 36.38 35.63 1a2i s VAL 18 CO 0.54 -0.31 -0.06 -0.69 0.00 0.00 0.00 175.10 174.58 1a2i s VAL 19 N -1.57 2.75 0.57 2.92 1.01 -1.26 0.16 120.40 124.98 1a2i s VAL 19 Ca -0.12 -1.23 0.05 0.00 0.00 0.00 0.00 61.98 60.68 1a2i s VAL 19 Cb -0.05 -2.47 0.07 0.00 0.00 0.00 0.00 36.38 33.93 1a2i s VAL 19 CO 0.02 0.09 0.79 0.12 0.00 0.00 0.00 175.10 176.12 1a2i s PHE 20 N 1.27 2.08 -0.12 5.22 5.36 -0.65 -4.95 117.98 126.18 1a2i s PHE 20 Ca -0.03 -0.39 -0.08 0.00 -0.96 0.00 0.00 56.93 55.47 1a2i s PHE 20 Cb -0.18 -2.55 0.04 0.00 -0.34 0.00 0.00 43.02 39.99 1a2i s PHE 20 CO -0.04 -1.06 0.29 -0.80 -1.46 0.00 0.00 175.22 172.15 1a2i s ASN 21 N -4.56 -0.32 0.01 6.13 0.01 -1.26 -3.77 114.94 111.18 1a2i s ASN 21 Ca 0.60 0.61 0.24 0.00 -0.71 0.00 0.00 52.86 53.61 1a2i s ASN 21 Cb -0.08 0.54 0.38 0.00 0.41 0.00 0.00 41.25 42.50 1a2i s ASN 21 CO 0.39 -0.15 1.32 1.41 -1.51 0.00 0.00 177.10 178.56 1a2i n HIS 22 N 3.74 0.05 1.32 2.20 8.25 -1.26 -3.56 115.22 125.95 1a2i n HIS 22 Ca -0.20 0.01 0.13 0.00 -0.26 0.00 0.00 57.72 57.41 1a2i n HIS 22 Cb 0.55 -0.25 0.45 0.00 1.12 0.00 0.00 29.99 31.86 1a2i n HIS 22 CO 0.00 0.00 0.00 0.43 0.64 0.00 0.00 176.34 177.41 1a2i n SER 23 N -1.56 0.94 -0.09 0.41 7.64 -1.26 -3.52 113.62 116.18 1a2i n SER 23 Ca 0.05 -0.89 -0.10 0.00 1.01 0.00 0.00 58.87 58.94 1a2i n SER 23 Cb 0.35 0.07 -0.13 0.00 -1.01 0.00 0.00 64.21 63.49 1a2i n SER 23 CO 0.00 0.00 0.00 0.41 -3.01 0.00 0.00 175.04 172.44 1a2i n THR 24 N -0.62 1.18 -1.32 0.44 -1.04 -1.23 -4.40 114.28 107.28 1a2i n THR 24 Ca 0.14 -0.67 -0.28 0.00 -2.04 0.00 0.00 64.05 61.19 1a2i n THR 24 Cb 0.33 -0.68 0.13 0.00 -1.82 0.00 0.00 70.33 68.28 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 -2.72 3.04 -0.12 -1.42 8.25 -1.24 -4.50 115.22 116.51 1a2i n HIS 25 Ca -0.30 -2.44 -0.08 0.00 -0.26 0.00 0.00 57.72 54.64 1a2i n HIS 25 Cb 1.03 -1.15 0.07 0.00 1.12 0.00 0.00 29.99 31.05 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 1.54 0.85 0.00 -0.41 1.57 -1.76 -1.84 116.57 116.52 1a2i h LYS 26 Ca 0.59 -0.33 0.00 0.00 -1.87 0.00 0.00 60.65 59.04 1a2i h LYS 26 Cb 1.74 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 34.01 1a2i h LYS 26 CO 1.30 0.96 0.00 -1.13 -0.57 0.00 0.00 179.45 180.01 1a2i n SER 27 N -4.13 0.66 -4.79 0.86 3.41 -1.26 -4.71 113.62 103.67 1a2i n SER 27 Ca 0.01 0.63 -0.39 0.00 -0.26 0.00 0.00 58.87 58.85 1a2i n SER 27 Cb 0.42 -0.78 -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 -3.23 4.57 0.24 -3.33 1.01 -0.69 -5.03 120.40 113.94 1a2i s VAL 28 Ca 0.06 1.48 -0.30 0.00 0.00 0.00 0.00 61.98 63.22 1a2i s VAL 28 Cb 0.10 -4.03 -0.09 0.00 0.00 0.00 0.00 36.38 32.36 1a2i s VAL 28 CO 0.45 0.52 1.26 -0.54 0.00 0.00 0.00 175.10 176.78 1a2i s LYS 29 N -1.01 4.44 0.50 2.72 1.02 -1.26 -4.89 119.74 121.26 1a2i s LYS 29 Ca 0.33 2.02 0.16 0.00 0.02 0.00 0.00 55.97 58.50 1a2i s LYS 29 Cb -0.21 -3.17 1.21 0.00 -0.52 0.00 0.00 37.83 35.13 1a2i s LYS 29 CO 0.23 -0.13 2.10 0.00 -0.92 0.00 0.00 175.35 176.63 1a2i n GLY 31 N -1.54 -1.09 0.08 0.00 0.00 -1.26 -0.56 105.19 100.82 1a2i n GLY 31 Ca 0.00 -0.16 -0.04 0.00 0.00 0.00 0.00 46.02 45.82 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 0.00 0.00 1.61 1.82 -0.21 -3.33 116.42 116.31 1a2i h ASP 32 Ca 0.00 0.00 -0.13 0.00 -0.39 0.00 0.00 57.03 56.51 1a2i h ASP 32 Cb 0.14 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 40.13 1a2i h ASP 32 CO 0.00 0.86 -1.19 0.00 -1.61 0.00 0.00 179.24 177.30 1a2i n HIS 34 N -3.76 1.25 -1.32 0.00 8.25 0.28 -4.93 115.22 114.98 1a2i n HIS 34 Ca -0.18 -2.14 -0.40 0.00 -0.26 0.00 0.00 57.72 54.74 1a2i n HIS 34 Cb 0.50 -1.90 0.01 0.00 1.12 0.00 0.00 29.99 29.72 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 3.32 -2.02 -2.43 4.41 1.44 -1.25 -4.61 115.22 114.09 1a2i n HIS 35 Ca 0.55 0.52 -0.43 0.00 -2.01 0.00 0.00 57.72 56.35 1a2i n HIS 35 Cb 0.42 -1.79 -0.02 0.00 0.12 0.00 0.00 29.99 28.71 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 -1.26 4.29 -0.32 -1.40 0.04 -1.26 -4.84 135.00 130.26 1a2i s PRO 36 Ca 0.60 1.69 -0.09 0.00 0.04 0.00 0.00 61.00 63.25 1a2i s PRO 36 Cb -0.54 -3.66 0.01 0.00 0.04 0.00 0.00 34.50 30.36 1a2i s PRO 36 CO 0.62 -0.57 0.13 0.08 0.04 0.00 0.00 177.00 177.30 1a2i s VAL 37 N 2.82 4.29 0.00 -0.36 1.01 -0.81 -4.24 120.40 123.11 1a2i s VAL 37 Ca 0.56 -0.68 0.00 0.00 0.00 0.00 0.00 61.98 61.86 1a2i s VAL 37 Cb -0.24 -3.26 0.00 0.00 0.00 0.00 0.00 36.38 32.88 1a2i s VAL 37 CO 0.19 -0.01 0.00 -3.20 0.00 0.00 0.00 175.10 172.07 1a2i n ASN 38 N 4.93 0.00 0.00 3.32 5.15 -1.26 -2.93 115.26 124.47 1a2i n ASN 38 Ca -0.14 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.84 1a2i n ASN 38 Cb 0.48 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.73 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 0.78 3.68 8.20 0.00 -1.26 -5.09 105.19 109.50 1a2i n GLY 39 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.58 2.77 -0.09 1.61 -2.85 -1.15 -5.03 119.74 114.42 1a2i s LYS 40 Ca 0.00 -0.63 -0.01 0.00 -1.00 0.00 0.00 55.97 54.33 1a2i s LYS 40 Cb 0.00 -2.66 -0.03 0.00 -2.06 0.00 0.00 37.83 33.08 1a2i s LYS 40 CO 0.00 0.62 -0.04 -1.21 0.10 0.00 0.00 175.35 174.81 1a2i s GLU 41 N -1.62 3.03 0.17 1.78 2.02 -1.26 -1.93 118.70 120.90 1a2i s GLU 41 Ca 0.20 -0.51 -0.20 0.00 0.02 0.00 0.00 54.97 54.48 1a2i s GLU 41 Cb -0.12 -2.72 0.05 0.00 0.10 0.00 0.00 34.13 31.44 1a2i s GLU 41 CO 0.11 0.57 0.56 0.34 0.02 0.00 0.00 175.26 176.86 1a2i s ASP 42 N -0.54 -0.40 -0.74 -0.19 2.15 -1.26 -5.08 116.67 110.61 1a2i s ASP 42 Ca 0.08 -0.24 -0.06 0.00 0.43 0.00 0.00 52.55 52.76 1a2i s ASP 42 Cb -0.12 0.58 0.19 0.00 -0.30 0.00 0.00 42.92 43.28 1a2i s ASP 42 CO 0.02 -1.01 0.60 -0.31 -0.17 0.00 0.00 175.17 174.31 1a2i s TYR 43 N -3.81 3.59 0.46 -5.34 2.02 -1.26 -4.87 117.35 108.14 1a2i s TYR 43 Ca 0.04 -2.55 0.03 0.00 -0.37 0.00 0.00 57.07 54.22 1a2i s TYR 43 Cb -0.01 -3.41 -0.03 0.00 -0.40 0.00 0.00 41.96 38.11 1a2i s TYR 43 CO -0.08 -0.87 0.03 1.03 -1.57 0.00 0.00 175.55 174.09 1a2i s ARG 44 N -0.22 2.06 0.05 -0.62 0.52 -1.26 -5.12 118.95 114.36 1a2i s ARG 44 Ca 0.19 -2.27 -0.27 0.00 -0.52 0.00 0.00 55.73 52.87 1a2i s ARG 44 Cb -0.15 -1.31 -0.05 0.00 0.52 0.00 0.00 34.95 33.95 1a2i s ARG 44 CO -0.06 -0.31 0.83 0.15 0.02 0.00 0.00 175.30 175.93 1a2i s LYS 45 N -3.81 4.55 0.17 3.54 3.01 -1.26 -4.95 119.74 120.99 1a2i s LYS 45 Ca 0.17 1.19 -0.15 0.00 -1.01 0.00 0.00 55.97 56.17 1a2i s LYS 45 Cb 0.04 -3.38 0.09 0.00 -1.01 0.00 0.00 37.83 33.57 1a2i s LYS 45 CO 0.09 0.22 1.77 0.00 0.51 0.00 0.00 175.35 177.95 1a2i n GLY 47 N -1.23 3.17 3.86 0.00 0.00 -1.26 -2.44 105.19 107.29 1a2i n GLY 47 Ca 0.03 -1.28 -0.37 0.00 0.00 0.00 0.00 46.02 44.40 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 0.80 5.27 -0.04 2.61 2.01 -0.86 -4.88 115.64 120.54 1a2i s THR 48 Ca 0.66 0.50 -0.34 0.00 0.31 0.00 0.00 61.69 62.82 1a2i s THR 48 Cb 0.32 -3.56 -0.12 0.00 0.01 0.00 0.00 72.50 69.15 1a2i s THR 48 CO -0.02 0.58 1.81 0.00 -0.69 0.00 0.00 174.62 176.30 1a2i n ALA 49 N 1.83 0.92 0.00 7.40 0.00 -1.26 -0.01 120.51 129.39 1a2i n ALA 49 Ca -0.16 0.32 0.00 0.00 0.00 0.00 0.00 53.44 53.60 1a2i n ALA 49 Cb 0.54 -2.46 0.00 0.00 0.00 0.00 0.00 19.45 17.53 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 4.19 2.82 0.00 0.00 0.00 -1.26 -4.96 105.19 105.98 1a2i n GLY 50 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.24 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 2.63 -0.99 0.00 8.25 -1.02 -4.60 115.22 119.48 1a2i n HIS 52 Ca 0.00 -2.69 0.08 0.00 -0.26 0.00 0.00 57.72 54.84 1a2i n HIS 52 Cb 0.00 -1.66 0.30 0.00 1.12 0.00 0.00 29.99 29.75 1a2i n HIS 52 CO 0.00 0.00 0.00 -0.40 0.64 0.00 0.00 176.34 176.58 1a2i n ASP 53 N 2.79 4.36 -4.56 0.41 5.75 -1.25 -4.34 116.55 119.72 1a2i n ASP 53 Ca 0.34 -3.02 -0.42 0.00 -0.01 0.00 0.00 54.79 51.68 1a2i n ASP 53 Cb 0.35 -0.59 -0.03 0.00 -1.03 0.00 0.00 41.12 39.82 1a2i n ASP 53 CO 0.00 0.00 0.00 -0.55 -0.11 0.00 0.00 177.20 176.54 1a2i s SER 54 N -1.64 6.27 -0.25 -1.12 0.15 -1.07 -4.86 113.70 111.19 1a2i s SER 54 Ca 0.46 -0.26 0.01 0.00 0.70 0.00 0.00 55.95 56.86 1a2i s SER 54 Cb 0.37 -2.55 0.26 0.00 -1.71 0.00 0.00 66.02 62.38 1a2i s SER 54 CO 0.11 -1.67 1.69 0.23 1.20 0.00 0.00 173.24 174.79 1a2i n MET 55 N 8.91 1.65 -3.60 5.44 2.81 -1.26 -3.30 117.12 127.77 1a2i n MET 55 Ca 0.05 -1.41 -0.30 0.00 -1.81 0.00 0.00 57.70 54.23 1a2i n MET 55 Cb 0.49 -1.55 -0.08 0.00 -0.71 0.00 0.00 33.22 31.36 1a2i n MET 55 CO 0.00 0.00 0.00 -3.47 1.51 0.00 0.00 175.97 174.01 1a2i n ASP 56 N 0.06 3.81 -0.38 7.83 -0.08 -1.26 -4.93 116.55 121.60 1a2i n ASP 56 Ca 0.28 -3.31 -0.03 0.00 -1.51 0.00 0.00 54.79 50.22 1a2i n ASP 56 Cb 0.82 -0.82 0.02 0.00 2.34 0.00 0.00 41.12 43.48 1a2i n ASP 56 CO 0.00 0.00 0.00 0.50 0.12 0.00 0.00 177.20 177.82 1a2i h LYS 57 N 5.03 -0.01 -3.74 -0.67 3.11 -1.98 -0.90 116.57 117.40 1a2i h LYS 57 Ca 0.18 0.00 -0.55 0.00 -2.81 0.00 0.00 60.65 57.46 1a2i h LYS 57 Cb 0.72 0.00 0.02 0.00 -1.00 0.00 0.00 32.23 31.97 1a2i h LYS 57 CO 0.84 -0.01 2.81 1.63 -2.81 0.00 0.00 179.45 181.91 1a2i n LYS 58 N -5.44 2.30 -2.93 1.90 5.02 -1.26 -4.41 118.16 113.34 1a2i n LYS 58 Ca 0.09 -1.86 0.03 0.00 -2.02 0.00 0.00 58.31 54.55 1a2i n LYS 58 Cb 0.38 -2.76 0.00 0.00 -0.02 0.00 0.00 35.03 32.63 1a2i n LYS 58 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1a2i s ASP 59 N 3.63 -0.48 0.07 4.39 2.15 -0.34 -5.16 116.67 120.93 1a2i s ASP 59 Ca 0.51 -0.14 -0.15 0.00 0.43 0.00 0.00 52.55 53.19 1a2i s ASP 59 Cb 0.13 0.84 -0.06 0.00 -0.30 0.00 0.00 42.92 43.53 1a2i s ASP 59 CO -0.00 -0.06 0.49 -1.59 -0.17 0.00 0.00 175.17 173.84 1a2i s LYS 60 N 2.28 4.00 0.00 4.34 0.00 -1.26 -4.29 119.74 124.81 1a2i s LYS 60 Ca 0.19 0.51 0.00 0.00 0.00 0.00 0.00 55.97 56.66 1a2i s LYS 60 Cb 0.01 -3.13 0.00 0.00 0.00 0.00 0.00 37.83 34.71 1a2i s LYS 60 CO -0.17 0.61 0.00 -1.13 0.00 0.00 0.00 175.35 174.66 1a2i n SER 61 N 1.42 0.00 0.00 0.03 3.41 -1.26 -5.00 113.62 112.23 1a2i n SER 61 Ca -0.10 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.51 1a2i n SER 61 Cb 0.52 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.47 1a2i n SER 61 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1a2i n ALA 62 N 0.00 0.00 0.29 7.33 0.00 -1.26 -4.92 120.51 121.94 1a2i n ALA 62 Ca 0.00 0.00 0.16 0.00 0.00 0.00 0.00 53.44 53.60 1a2i n ALA 62 Cb 0.00 0.00 0.85 0.00 0.00 0.00 0.00 19.45 20.30 1a2i n ALA 62 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1a2i h LYS 63 N 0.00 0.00 -5.44 0.00 1.57 -1.91 -3.41 116.57 107.38 1a2i h LYS 63 Ca 0.00 0.00 -0.29 0.00 -1.87 0.00 0.00 60.65 58.49 1a2i h LYS 63 Cb 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 1a2i h LYS 63 CO 0.00 0.06 1.07 0.41 -0.57 0.00 0.00 179.45 180.42 1a2i n GLY 64 N -0.65 -0.02 0.28 3.86 0.00 -1.26 -2.58 105.19 104.82 1a2i n GLY 64 Ca -0.02 0.53 0.02 0.00 0.00 0.00 0.00 46.02 46.55 1a2i n GLY 64 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 1a2i h TYR 65 N 16.12 0.70 0.00 1.61 3.20 -1.79 0.45 116.97 137.27 1a2i h TYR 65 Ca -0.12 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.78 1a2i h TYR 65 Cb 1.17 -0.21 0.00 0.00 1.54 0.00 0.00 36.73 39.23 1a2i h TYR 65 CO 1.07 0.27 0.00 0.98 -1.64 0.00 0.00 178.16 178.84 1a2i n TYR 66 N -4.82 0.00 -0.09 -3.82 4.19 -1.26 -2.71 117.16 108.64 1a2i n TYR 66 Ca 0.12 0.00 -0.10 0.00 3.31 0.00 0.00 57.90 61.22 1a2i n TYR 66 Cb 0.27 0.00 -0.14 0.00 0.49 0.00 0.00 39.34 39.96 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 -0.89 0.00 1.10 2.98 -0.00 0.14 -3.81 115.22 114.74 1a2i n HIS 67 Ca 0.16 0.00 0.06 0.00 0.46 0.00 0.00 57.72 58.40 1a2i n HIS 67 Cb 0.07 -0.89 0.18 0.00 -0.12 0.00 0.00 29.99 29.24 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 -2.77 0.36 0.00 3.57 0.24 -0.32 -0.96 118.33 118.45 1a2i n VAL 68 Ca -0.32 -0.38 0.00 0.00 -2.04 0.00 0.00 64.34 61.60 1a2i n VAL 68 Cb 1.06 0.21 0.00 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 0.34 6.49 0.12 7.34 2.81 -1.17 -3.81 117.12 129.23 1a2i n MET 69 Ca 0.11 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.00 1a2i n MET 69 Cb 0.26 -0.53 0.00 0.00 -0.71 0.00 0.00 33.22 32.24 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 -1.03 -1.97 -1.41 2.03 -0.00 -1.21 -3.00 115.22 108.63 1a2i n HIS 70 Ca 0.00 0.35 -0.53 0.00 -0.00 0.00 0.00 57.72 57.54 1a2i n HIS 70 Cb 0.00 0.46 -0.06 0.00 -0.00 0.00 0.00 29.99 30.39 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 -3.46 -0.53 -0.10 0.41 -0.08 -0.13 -3.92 116.55 108.74 1a2i n ASP 71 Ca 0.00 1.11 -0.12 0.00 -1.51 0.00 0.00 54.79 54.27 1a2i n ASP 71 Cb 0.00 -0.91 -0.13 0.00 2.34 0.00 0.00 41.12 42.43 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 1.25 0.84 -0.84 -0.67 5.02 -1.26 -4.48 118.16 118.01 1a2i n LYS 72 Ca 0.19 0.05 -0.27 0.00 -2.02 0.00 0.00 58.31 56.26 1a2i n LYS 72 Cb 0.15 -1.47 -0.02 0.00 -0.02 0.00 0.00 35.03 33.67 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 -2.89 4.46 -4.35 4.39 3.02 -1.26 -4.80 115.26 113.83 1a2i n ASN 73 Ca -0.35 -2.41 -0.23 0.00 -0.03 0.00 0.00 54.58 51.57 1a2i n ASN 73 Cb 1.03 -1.11 -0.11 0.00 -0.61 0.00 0.00 39.78 38.97 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 3.72 1.90 0.42 3.41 -4.23 -1.26 -5.01 115.64 114.58 1a2i s THR 74 Ca 0.43 -1.93 0.31 0.00 -1.18 0.00 0.00 61.69 59.33 1a2i s THR 74 Cb 0.11 -1.88 0.34 0.00 1.34 0.00 0.00 72.50 72.41 1a2i s THR 74 CO -0.00 -0.28 2.12 0.50 -0.54 0.00 0.00 174.62 176.41 1a2i h LYS 75 N 3.26 0.00 -6.43 3.99 3.64 -1.95 -3.43 116.57 115.66 1a2i h LYS 75 Ca -0.43 0.00 -0.63 0.00 -1.27 0.00 0.00 60.65 58.32 1a2i h LYS 75 Cb 1.21 0.00 -0.16 0.00 -0.41 0.00 0.00 32.23 32.86 1a2i h LYS 75 CO 0.50 0.08 -0.79 -0.06 -2.27 0.00 0.00 179.45 176.91 1a2i s PHE 76 N -4.13 2.30 0.07 1.91 0.08 -1.26 -5.09 117.98 111.85 1a2i s PHE 76 Ca -0.03 -0.34 -0.31 0.00 0.12 0.00 0.00 56.93 56.37 1a2i s PHE 76 Cb 0.13 -1.07 -0.08 0.00 -0.57 0.00 0.00 43.02 41.42 1a2i s PHE 76 CO 0.55 0.60 1.64 0.15 -0.10 0.00 0.00 175.22 178.06 1a2i s LYS 77 N -3.06 4.20 0.28 0.44 1.02 -1.26 -4.98 119.74 116.37 1a2i s LYS 77 Ca 0.25 2.31 0.03 0.00 0.02 0.00 0.00 55.97 58.58 1a2i s LYS 77 Cb -0.07 -3.60 -0.03 0.00 -0.52 0.00 0.00 37.83 33.62 1a2i s LYS 77 CO 0.12 -0.73 0.44 -1.54 -0.92 0.00 0.00 175.35 172.72 1a2i s SER 78 N 2.37 6.32 0.04 2.83 1.04 -1.26 -4.82 113.70 120.21 1a2i s SER 78 Ca 0.73 0.25 -0.09 0.00 0.48 0.00 0.00 55.95 57.32 1a2i s SER 78 Cb -0.39 -1.94 -0.03 0.00 0.10 0.00 0.00 66.02 63.76 1a2i s SER 78 CO 0.32 -0.16 1.15 0.00 0.98 0.00 0.00 173.24 175.53 1a2i h VAL 80 N -0.09 1.22 0.18 0.00 2.07 -1.75 0.29 116.25 118.17 1a2i h VAL 80 Ca 0.02 -0.79 0.01 0.00 0.82 0.00 0.00 66.70 66.77 1a2i h VAL 80 Cb 0.16 0.68 -0.04 0.00 -1.52 0.00 0.00 31.29 30.56 1a2i h VAL 80 CO -0.18 0.29 -0.51 1.23 0.02 0.00 0.00 177.57 178.42 1a2i h GLY 81 N 0.95 -1.12 0.93 2.17 0.00 -1.09 1.51 103.07 106.41 1a2i h GLY 81 Ca 0.17 0.61 -0.03 0.00 0.00 0.00 0.00 47.33 48.09 1a2i h GLY 81 CO -0.00 -0.28 0.12 0.00 0.00 0.00 0.00 176.54 176.37 1a2i h HIS 83 N 0.44 0.54 -0.92 0.00 3.86 -0.39 0.42 115.15 119.10 1a2i h HIS 83 Ca 0.12 0.03 0.12 0.00 -1.16 0.00 0.00 60.37 59.48 1a2i h HIS 83 Cb 0.24 -0.13 -0.07 0.00 1.06 0.00 0.00 27.41 28.51 1a2i h HIS 83 CO 0.01 0.12 0.59 0.28 0.86 0.00 0.00 177.93 179.78 1a2i h VAL 84 N 0.49 0.91 -0.02 2.45 2.07 0.26 1.55 116.25 123.97 1a2i h VAL 84 Ca 0.38 -0.29 -0.20 0.00 0.82 0.00 0.00 66.70 67.41 1a2i h VAL 84 Cb 0.52 -0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.27 1a2i h VAL 84 CO -0.35 0.16 -0.86 -0.33 0.02 0.00 0.00 177.57 176.21 1a2i h GLU 85 N 0.85 0.30 0.13 1.57 4.39 -0.16 0.15 114.58 121.81 1a2i h GLU 85 Ca 0.45 -0.30 -0.01 0.00 0.34 0.00 0.00 59.36 59.84 1a2i h GLU 85 Cb 0.52 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.26 1a2i h GLU 85 CO -0.21 0.99 -0.06 0.28 -1.16 0.00 0.00 179.01 178.85 1a2i h VAL 86 N 0.18 1.00 -0.09 3.13 2.07 0.20 -3.19 116.25 119.55 1a2i h VAL 86 Ca -0.05 -1.19 -0.05 0.00 0.82 0.00 0.00 66.70 66.23 1a2i h VAL 86 Cb 1.47 1.67 -0.01 0.00 -1.52 0.00 0.00 31.29 32.90 1a2i h VAL 86 CO 0.14 0.25 -0.19 0.00 0.02 0.00 0.00 177.57 177.79 1a2i h ALA 87 N -0.13 1.52 -0.19 1.67 0.00 0.20 -3.45 119.26 118.88 1a2i h ALA 87 Ca -0.02 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.67 1a2i h ALA 87 Cb 0.55 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.27 1a2i h ALA 87 CO 0.03 0.35 0.00 0.41 0.00 0.00 0.00 179.25 180.04 1a2i n GLY 88 N -0.82 1.26 2.62 0.00 0.00 0.53 -0.64 105.19 108.14 1a2i n GLY 88 Ca -0.01 0.67 -0.23 0.00 0.00 0.00 0.00 46.02 46.45 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 7.86 3.57 -0.03 4.61 0.00 -1.26 -4.76 120.51 130.51 1a2i n ALA 89 Ca 0.00 -4.17 0.03 0.00 0.00 0.00 0.00 53.44 49.30 1a2i n ALA 89 Cb 0.00 -0.81 -0.12 0.00 0.00 0.00 0.00 19.45 18.52 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 -0.01 1.52 0.00 0.00 -0.08 0.18 -5.02 116.55 113.15 1a2i n ASP 90 Ca 0.28 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.56 1a2i n ASP 90 Cb 0.50 1.42 0.00 0.00 2.34 0.00 0.00 41.12 45.39 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 -2.19 0.00 -0.17 -1.67 0.00 -1.26 -4.42 120.51 110.80 1a2i n ALA 91 Ca -0.09 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.27 1a2i n ALA 91 Cb 0.58 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.00 1a2i n ALA 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1a2i h ALA 92 N 0.00 -0.29 -0.17 0.00 0.00 -1.95 0.68 119.26 117.54 1a2i h ALA 92 Ca 0.00 0.11 -0.06 0.00 0.00 0.00 0.00 54.91 54.96 1a2i h ALA 92 Cb 0.00 0.88 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 1a2i h ALA 92 CO 0.00 -0.80 -0.16 0.87 0.00 0.00 0.00 179.25 179.16 1a2i h LYS 93 N -0.25 0.28 0.00 0.00 1.57 -1.89 0.60 116.57 116.88 1a2i h LYS 93 Ca 0.18 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.89 1a2i h LYS 93 Cb 0.57 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.84 1a2i h LYS 93 CO -0.64 0.44 0.00 1.17 -0.57 0.00 0.00 179.45 179.85 1a2i n LYS 94 N -4.23 0.06 0.00 3.15 4.81 0.21 0.28 118.16 122.44 1a2i n LYS 94 Ca -0.01 0.44 0.00 0.00 -0.87 0.00 0.00 58.31 57.88 1a2i n LYS 94 Cb 0.30 -1.66 0.00 0.00 0.02 0.00 0.00 35.03 33.69 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 -1.79 2.05 -0.00 1.64 4.81 0.31 -3.32 118.16 121.87 1a2i n LYS 95 Ca 0.01 -0.23 0.04 0.00 -0.87 0.00 0.00 58.31 57.26 1a2i n LYS 95 Cb 0.10 -0.69 -0.05 0.00 0.02 0.00 0.00 35.03 34.41 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 -0.36 1.29 -0.02 3.14 8.00 0.19 -3.54 116.55 125.26 1a2i n ASP 96 Ca 0.00 -0.46 -0.03 0.00 0.71 0.00 0.00 54.79 55.02 1a2i n ASP 96 Cb 0.03 1.11 -0.02 0.00 -0.02 0.00 0.00 41.12 42.22 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 -1.37 2.86 -0.14 0.64 4.77 0.80 -2.54 117.00 122.03 1a2i n LEU 97 Ca 0.00 -0.02 0.09 0.00 -0.03 0.00 0.00 56.01 56.06 1a2i n LEU 97 Cb 0.14 -0.13 0.14 0.00 -2.33 0.00 0.00 43.42 41.24 1a2i n LEU 97 CO 0.15 0.55 0.58 0.35 -1.33 0.00 0.00 177.39 177.69 1a2i n THR 98 N -2.59 1.85 -2.19 -5.08 -2.24 -1.11 -4.76 114.28 98.15 1a2i n THR 98 Ca -0.07 -2.13 -0.37 0.00 -2.27 0.00 0.00 64.05 59.21 1a2i n THR 98 Cb 0.58 -0.18 0.00 0.00 -2.10 0.00 0.00 70.33 68.63 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 -2.64 2.76 -0.18 3.38 0.00 -1.21 -4.77 107.32 104.67 1a2i s GLY 99 Ca 0.30 0.96 -0.22 0.00 0.00 0.00 0.00 44.72 45.76 1a2i s GLY 99 CO 0.03 1.41 0.38 0.00 0.00 0.00 0.00 173.10 174.92 1a2i s LYS 101 N -2.35 0.99 -0.63 0.00 2.20 -1.26 -4.67 119.74 114.02 1a2i s LYS 101 Ca -0.25 -0.45 -0.01 0.00 -0.36 0.00 0.00 55.97 54.89 1a2i s LYS 101 Cb 0.04 -0.96 0.00 0.00 -1.51 0.00 0.00 37.83 35.40 1a2i s LYS 101 CO 0.64 0.26 0.53 1.63 -0.36 0.00 0.00 175.35 178.05 1a2i n LYS 102 N 2.74 -3.52 -2.86 4.03 5.02 -1.06 -5.02 118.16 117.49 1a2i n LYS 102 Ca -0.14 0.43 -0.10 0.00 -2.02 0.00 0.00 58.31 56.48 1a2i n LYS 102 Cb 0.56 -4.21 -0.02 0.00 -0.02 0.00 0.00 35.03 31.33 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 -1.80 2.12 0.12 4.39 3.41 0.38 -4.81 113.62 117.42 1a2i n SER 103 Ca -0.11 -1.73 -0.03 0.00 -0.26 0.00 0.00 58.87 56.74 1a2i n SER 103 Cb 0.57 0.17 0.09 0.00 -0.26 0.00 0.00 64.21 64.79 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 -1.74 -3.35 116.57 117.60 1a2i h LYS 104 Ca -0.13 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.34 1a2i h LYS 104 Cb 0.42 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.07 1a2i h LYS 104 CO 0.22 0.72 -0.09 0.00 -1.08 0.00 0.00 179.45 179.21 1a2i s HIS 106 N -1.39 3.40 0.00 0.00 3.76 -1.26 -4.58 115.29 115.23 1a2i s HIS 106 Ca -0.03 0.43 0.00 0.00 -0.15 0.00 0.00 55.06 55.31 1a2i s HIS 106 Cb 0.00 -2.28 0.00 0.00 1.11 0.00 0.00 32.58 31.42 1a2i s HIS 106 CO 0.04 0.20 0.49 0.39 -0.85 0.00 0.00 174.74 175.01