#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 4.43 0.74 0.00 0.04 -1.26 -5.04 135.00 133.92 1a2i s PRO 2 Ca 0.00 1.65 -0.11 0.00 0.04 0.00 0.00 61.00 62.58 1a2i s PRO 2 Cb 0.00 -2.90 0.04 0.00 0.04 0.00 0.00 34.50 31.68 1a2i s PRO 2 CO 0.00 0.07 1.10 -1.59 0.04 0.00 0.00 177.00 176.61 1a2i s LYS 3 N -1.91 2.54 0.72 4.56 -2.85 -1.26 -5.02 119.74 116.52 1a2i s LYS 3 Ca 0.50 0.54 -0.15 0.00 -1.00 0.00 0.00 55.97 55.87 1a2i s LYS 3 Cb -0.27 -1.98 0.03 0.00 -2.06 0.00 0.00 37.83 33.56 1a2i s LYS 3 CO 0.34 -1.28 1.17 0.00 0.10 0.00 0.00 175.35 175.68 1a2i s ALA 4 N -3.27 2.18 0.73 0.59 0.00 -1.26 -5.00 121.76 115.74 1a2i s ALA 4 Ca 0.59 0.74 -0.11 0.00 0.00 0.00 0.00 51.96 53.18 1a2i s ALA 4 Cb -0.12 -3.42 0.03 0.00 0.00 0.00 0.00 23.12 19.61 1a2i s ALA 4 CO 0.53 -1.75 1.07 -1.25 0.00 0.00 0.00 175.76 174.36 1a2i s PRO 5 N -4.04 2.61 0.05 0.00 0.04 -1.26 -5.04 135.00 127.35 1a2i s PRO 5 Ca 0.71 0.83 -0.01 0.00 0.04 0.00 0.00 61.00 62.57 1a2i s PRO 5 Cb -0.26 -1.96 0.01 0.00 0.04 0.00 0.00 34.50 32.33 1a2i s PRO 5 CO 0.45 -1.30 0.02 0.00 0.04 0.00 0.00 177.00 176.22 1a2i n ALA 6 N -3.24 -0.15 -2.08 8.56 0.00 -1.26 -4.74 120.51 117.60 1a2i n ALA 6 Ca 0.07 -0.04 -0.18 0.00 0.00 0.00 0.00 53.44 53.29 1a2i n ALA 6 Cb 0.55 -0.00 -0.00 0.00 0.00 0.00 0.00 19.45 19.99 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 -1.79 5.50 0.00 0.00 1.47 -1.26 -4.55 116.67 116.04 1a2i s ASP 7 Ca 0.02 -0.50 0.00 0.00 1.18 0.00 0.00 52.55 53.25 1a2i s ASP 7 Cb -0.00 -0.65 0.00 0.00 -0.34 0.00 0.00 42.92 41.92 1a2i s ASP 7 CO 0.02 -0.72 0.00 0.61 0.68 0.00 0.00 175.17 175.76 1a2i n GLY 8 N -1.76 0.71 3.55 2.12 0.00 -1.26 -4.99 105.19 103.57 1a2i n GLY 8 Ca 0.07 -0.07 -0.37 0.00 0.00 0.00 0.00 46.02 45.64 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 3.27 0.25 0.99 1.98 -1.24 -4.87 118.68 119.06 1a2i s LEU 9 Ca 0.00 -0.43 0.07 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 -2.13 0.15 -1.59 -1.89 0.00 0.00 176.35 170.89 1a2i s LYS 10 N 6.27 2.79 -0.13 1.98 0.00 -1.26 -0.61 119.74 128.79 1a2i s LYS 10 Ca 0.54 -1.12 -0.01 0.00 0.00 0.00 0.00 55.97 55.38 1a2i s LYS 10 Cb -0.08 -2.48 -0.02 0.00 0.00 0.00 0.00 37.83 35.25 1a2i s LYS 10 CO 0.09 0.40 -0.08 -1.64 0.00 0.00 0.00 175.35 174.12 1a2i s MET 11 N -3.77 3.40 -0.50 1.78 -1.94 0.22 -4.93 119.30 113.57 1a2i s MET 11 Ca 0.32 -0.59 0.08 0.00 -1.71 0.00 0.00 55.69 53.79 1a2i s MET 11 Cb -0.08 -2.74 0.31 0.00 2.01 0.00 0.00 34.83 34.33 1a2i s MET 11 CO 0.24 0.30 0.78 -1.91 -0.01 0.00 0.00 175.02 174.41 1a2i n GLU 12 N 3.31 2.05 -0.01 2.03 0.00 -1.26 -2.04 120.64 124.72 1a2i n GLU 12 Ca -0.18 -4.14 0.08 0.00 0.00 0.00 0.00 57.16 52.92 1a2i n GLU 12 Cb 0.53 -1.93 -0.11 0.00 0.00 0.00 0.00 31.44 29.93 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 0.40 2.98 -2.57 4.31 0.00 -1.26 -5.01 120.51 119.37 1a2i n ALA 13 Ca 0.27 -0.40 -0.27 0.00 0.00 0.00 0.00 53.44 53.05 1a2i n ALA 13 Cb 0.49 -0.55 -0.08 0.00 0.00 0.00 0.00 19.45 19.31 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 -2.94 0.76 -1.35 0.00 -4.23 -1.26 -5.00 115.64 101.62 1a2i s THR 14 Ca -0.03 -2.00 0.16 0.00 -1.18 0.00 0.00 61.69 58.64 1a2i s THR 14 Cb 0.11 -2.34 0.25 0.00 1.34 0.00 0.00 72.50 71.86 1a2i s THR 14 CO 0.66 0.00 1.46 1.17 -0.54 0.00 0.00 174.62 177.37 1a2i n LYS 15 N -0.98 0.18 -3.72 3.99 4.81 -1.26 -4.00 118.16 117.18 1a2i n LYS 15 Ca -0.09 0.16 -0.29 0.00 -0.87 0.00 0.00 58.31 57.21 1a2i n LYS 15 Cb 0.65 -1.50 -0.13 0.00 0.02 0.00 0.00 35.03 34.07 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 -2.65 1.34 1.04 1.64 -1.52 -1.26 -5.12 119.66 113.12 1a2i s GLN 16 Ca 0.14 -2.06 -0.16 0.00 -1.95 0.00 0.00 55.36 51.32 1a2i s GLN 16 Cb 0.10 -2.40 0.22 0.00 -0.22 0.00 0.00 33.01 30.71 1a2i s GLN 16 CO 0.25 -1.16 1.20 -1.25 -0.25 0.00 0.00 175.29 174.07 1a2i s PRO 17 N 0.29 0.09 -0.09 2.91 0.04 -1.26 -4.92 135.00 132.07 1a2i s PRO 17 Ca 0.18 -0.11 -0.22 0.00 0.04 0.00 0.00 61.00 60.89 1a2i s PRO 17 Cb -0.24 -1.75 0.05 0.00 0.04 0.00 0.00 34.50 32.60 1a2i s PRO 17 CO -0.00 -2.83 0.52 0.08 0.04 0.00 0.00 177.00 174.81 1a2i s VAL 18 N -3.41 0.02 -0.29 -0.36 1.01 -0.87 -4.81 120.40 111.68 1a2i s VAL 18 Ca 0.70 -0.15 -0.08 0.00 0.00 0.00 0.00 61.98 62.45 1a2i s VAL 18 Cb -0.09 -0.80 -0.01 0.00 0.00 0.00 0.00 36.38 35.48 1a2i s VAL 18 CO 0.54 -0.08 0.12 -0.69 0.00 0.00 0.00 175.10 174.99 1a2i s VAL 19 N -0.74 4.37 0.47 2.92 1.01 -1.26 0.71 120.40 127.88 1a2i s VAL 19 Ca -0.08 -0.45 0.08 0.00 0.00 0.00 0.00 61.98 61.53 1a2i s VAL 19 Cb -0.03 -3.20 0.04 0.00 0.00 0.00 0.00 36.38 33.19 1a2i s VAL 19 CO 0.05 0.12 0.65 0.12 0.00 0.00 0.00 175.10 176.04 1a2i s PHE 20 N 1.58 2.37 -0.09 5.22 5.36 0.22 -4.93 117.98 127.71 1a2i s PHE 20 Ca 0.04 -0.49 -0.16 0.00 -0.96 0.00 0.00 56.93 55.36 1a2i s PHE 20 Cb -0.17 -2.34 0.04 0.00 -0.34 0.00 0.00 43.02 40.21 1a2i s PHE 20 CO 0.05 -0.67 0.39 -0.80 -1.46 0.00 0.00 175.22 172.73 1a2i s ASN 21 N -4.45 -0.35 -0.07 6.13 -0.87 -1.26 -3.63 114.94 110.44 1a2i s ASN 21 Ca 0.57 0.51 0.21 0.00 -1.57 0.00 0.00 52.86 52.58 1a2i s ASN 21 Cb -0.09 0.59 -0.31 0.00 -0.02 0.00 0.00 41.25 41.43 1a2i s ASN 21 CO 0.35 -0.30 0.39 1.41 -2.57 0.00 0.00 177.10 176.38 1a2i n HIS 22 N 2.07 0.02 1.34 2.20 8.25 -1.26 -3.92 115.22 123.92 1a2i n HIS 22 Ca -0.17 0.01 0.12 0.00 -0.26 0.00 0.00 57.72 57.42 1a2i n HIS 22 Cb 0.57 -0.63 0.67 0.00 1.12 0.00 0.00 29.99 31.71 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 -2.39 0.00 -0.09 0.41 2.88 -1.26 -2.73 113.62 110.44 1a2i n SER 23 Ca -0.11 -0.40 -0.10 0.00 -1.33 0.00 0.00 58.87 56.93 1a2i n SER 23 Cb 0.72 -0.15 -0.11 0.00 -0.75 0.00 0.00 64.21 63.91 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 -1.15 1.10 -1.28 2.46 -1.04 -1.26 -4.44 114.28 108.67 1a2i n THR 24 Ca 0.15 -0.57 -0.29 0.00 -2.04 0.00 0.00 64.05 61.30 1a2i n THR 24 Cb 0.14 -0.84 0.13 0.00 -1.82 0.00 0.00 70.33 67.94 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 -2.78 3.15 -0.11 -1.42 8.25 -1.13 -4.50 115.22 116.68 1a2i n HIS 25 Ca -0.29 -2.43 -0.11 0.00 -0.26 0.00 0.00 57.72 54.62 1a2i n HIS 25 Cb 0.95 -1.20 -0.03 0.00 1.12 0.00 0.00 29.99 30.83 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 1.49 0.59 0.00 -0.41 1.57 -1.73 -2.06 116.57 116.02 1a2i h LYS 26 Ca 0.62 -0.21 0.00 0.00 -1.87 0.00 0.00 60.65 59.19 1a2i h LYS 26 Cb 1.86 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 34.13 1a2i h LYS 26 CO 1.35 0.75 0.00 0.66 -0.57 0.00 0.00 179.45 181.64 1a2i h SER 27 N 0.37 0.00 -3.50 0.86 4.64 -1.90 -3.42 113.55 110.59 1a2i h SER 27 Ca 0.08 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.87 1a2i h SER 27 Cb 0.52 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.58 1a2i h SER 27 CO 0.03 0.00 0.14 -0.69 -0.87 0.00 0.00 176.83 175.44 1a2i s VAL 28 N -3.48 4.45 0.28 0.95 1.01 -0.78 -5.03 120.40 117.80 1a2i s VAL 28 Ca 0.02 1.56 -0.29 0.00 0.00 0.00 0.00 61.98 63.26 1a2i s VAL 28 Cb 0.09 -4.05 -0.09 0.00 0.00 0.00 0.00 36.38 32.33 1a2i s VAL 28 CO 0.37 0.45 1.17 -0.54 0.00 0.00 0.00 175.10 176.55 1a2i s LYS 29 N -1.33 4.55 0.38 2.72 3.01 -1.26 -4.91 119.74 122.89 1a2i s LYS 29 Ca 0.37 1.92 0.06 0.00 -1.01 0.00 0.00 55.97 57.30 1a2i s LYS 29 Cb -0.21 -3.17 0.75 0.00 -1.01 0.00 0.00 37.83 34.19 1a2i s LYS 29 CO 0.24 0.06 1.99 0.00 0.51 0.00 0.00 175.35 178.15 1a2i n GLY 31 N -1.25 -0.90 0.08 0.00 0.00 -1.26 -0.39 105.19 101.48 1a2i n GLY 31 Ca 0.03 -0.14 -0.11 0.00 0.00 0.00 0.00 46.02 45.79 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 0.18 0.00 1.61 1.82 -0.93 -3.35 116.42 115.75 1a2i h ASP 32 Ca 0.00 -0.22 -0.16 0.00 -0.39 0.00 0.00 57.03 56.26 1a2i h ASP 32 Cb 0.09 -0.06 -0.02 0.00 0.68 0.00 0.00 39.33 40.01 1a2i h ASP 32 CO 0.00 1.18 -1.39 0.00 -1.61 0.00 0.00 179.24 177.41 1a2i n HIS 34 N -4.06 2.09 -1.43 0.00 8.25 0.48 -4.93 115.22 115.61 1a2i n HIS 34 Ca -0.24 -2.60 -0.39 0.00 -0.26 0.00 0.00 57.72 54.23 1a2i n HIS 34 Cb 0.57 -2.15 0.03 0.00 1.12 0.00 0.00 29.99 29.55 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 4.22 -0.97 -2.46 4.41 1.44 -1.26 -4.57 115.22 116.03 1a2i n HIS 35 Ca 0.62 0.47 -0.42 0.00 -2.01 0.00 0.00 57.72 56.39 1a2i n HIS 35 Cb 0.22 -1.92 -0.03 0.00 0.12 0.00 0.00 29.99 28.37 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 -1.83 4.43 -0.27 -1.40 0.04 -1.26 -4.87 135.00 129.84 1a2i s PRO 36 Ca 0.66 1.72 -0.02 0.00 0.04 0.00 0.00 61.00 63.40 1a2i s PRO 36 Cb -0.48 -3.39 0.04 0.00 0.04 0.00 0.00 34.50 30.70 1a2i s PRO 36 CO 0.57 -0.26 -0.03 0.08 0.04 0.00 0.00 177.00 177.40 1a2i s VAL 37 N 1.22 2.99 0.00 -0.36 1.01 -0.99 -4.44 120.40 119.83 1a2i s VAL 37 Ca 0.58 -1.17 0.00 0.00 0.00 0.00 0.00 61.98 61.39 1a2i s VAL 37 Cb -0.28 -2.61 0.00 0.00 0.00 0.00 0.00 36.38 33.49 1a2i s VAL 37 CO 0.28 0.05 0.00 -3.20 0.00 0.00 0.00 175.10 172.23 1a2i n ASN 38 N 4.66 0.00 0.00 3.32 5.15 -1.26 -2.93 115.26 124.20 1a2i n ASN 38 Ca -0.15 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.83 1a2i n ASN 38 Cb 0.45 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.70 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 0.62 3.64 8.20 0.00 -1.26 -5.08 105.19 109.31 1a2i n GLY 39 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.76 3.25 -0.00 1.61 -2.85 -1.15 -5.04 119.74 114.79 1a2i s LYS 40 Ca 0.00 -0.42 0.01 0.00 -1.00 0.00 0.00 55.97 54.56 1a2i s LYS 40 Cb 0.00 -2.87 -0.04 0.00 -2.06 0.00 0.00 37.83 32.86 1a2i s LYS 40 CO 0.00 0.56 0.03 -1.21 0.10 0.00 0.00 175.35 174.83 1a2i s GLU 41 N -0.48 2.89 0.08 1.78 8.01 -1.26 -2.34 118.70 127.38 1a2i s GLU 41 Ca 0.08 -0.56 -0.27 0.00 0.01 0.00 0.00 54.97 54.23 1a2i s GLU 41 Cb -0.12 -2.74 0.08 0.00 -4.31 0.00 0.00 34.13 27.04 1a2i s GLU 41 CO 0.02 0.63 0.99 0.34 0.01 0.00 0.00 175.26 177.26 1a2i s ASP 42 N -1.62 -0.21 -0.64 -0.19 2.15 -1.26 -5.08 116.67 109.82 1a2i s ASP 42 Ca 0.21 -0.25 -0.11 0.00 0.43 0.00 0.00 52.55 52.82 1a2i s ASP 42 Cb -0.12 0.41 0.16 0.00 -0.30 0.00 0.00 42.92 43.08 1a2i s ASP 42 CO 0.11 -0.73 0.54 -0.31 -0.17 0.00 0.00 175.17 174.62 1a2i s TYR 43 N -3.10 3.51 0.43 -5.34 2.02 -1.26 -4.90 117.35 108.70 1a2i s TYR 43 Ca 0.11 -1.95 0.03 0.00 -0.37 0.00 0.00 57.07 54.89 1a2i s TYR 43 Cb -0.00 -3.62 -0.03 0.00 -0.40 0.00 0.00 41.96 37.91 1a2i s TYR 43 CO -0.02 -0.97 0.07 1.03 -1.57 0.00 0.00 175.55 174.09 1a2i s ARG 44 N 0.73 1.98 -0.01 -0.62 0.52 -1.26 -5.13 118.95 115.17 1a2i s ARG 44 Ca 0.11 -2.21 -0.21 0.00 -0.52 0.00 0.00 55.73 52.91 1a2i s ARG 44 Cb -0.20 -1.03 -0.05 0.00 0.52 0.00 0.00 34.95 34.18 1a2i s ARG 44 CO -0.03 -0.37 0.60 0.15 0.02 0.00 0.00 175.30 175.67 1a2i s LYS 45 N -3.79 4.32 0.11 3.54 3.01 -1.26 -4.97 119.74 120.71 1a2i s LYS 45 Ca 0.20 0.74 -0.21 0.00 -1.01 0.00 0.00 55.97 55.69 1a2i s LYS 45 Cb 0.04 -3.35 -0.07 0.00 -1.01 0.00 0.00 37.83 33.44 1a2i s LYS 45 CO 0.11 0.36 1.73 0.00 0.51 0.00 0.00 175.35 178.06 1a2i n GLY 47 N -1.15 2.99 3.74 0.00 0.00 -1.26 -2.82 105.19 106.69 1a2i n GLY 47 Ca -0.04 -1.13 -0.37 0.00 0.00 0.00 0.00 46.02 44.47 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 1.38 5.20 -0.51 2.61 2.01 -0.96 -4.91 115.64 120.46 1a2i s THR 48 Ca 0.61 0.82 -0.29 0.00 0.31 0.00 0.00 61.69 63.14 1a2i s THR 48 Cb 0.27 -3.75 -0.10 0.00 0.01 0.00 0.00 72.50 68.93 1a2i s THR 48 CO -0.01 0.38 2.39 0.00 -0.69 0.00 0.00 174.62 176.69 1a2i n ALA 49 N 3.39 0.91 0.00 7.40 0.00 -1.26 0.95 120.51 131.90 1a2i n ALA 49 Ca -0.09 -0.55 0.00 0.00 0.00 0.00 0.00 53.44 52.80 1a2i n ALA 49 Cb 0.52 -2.87 0.00 0.00 0.00 0.00 0.00 19.45 17.09 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 6.17 1.38 0.00 0.00 0.00 -1.26 -5.02 105.19 106.46 1a2i n GLY 50 Ca 0.42 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.44 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 3.70 -3.44 0.00 8.25 -1.13 -4.76 115.22 117.84 1a2i n HIS 52 Ca 0.00 -3.52 -0.26 0.00 -0.26 0.00 0.00 57.72 53.68 1a2i n HIS 52 Cb 0.00 -1.25 -0.09 0.00 1.12 0.00 0.00 29.99 29.77 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 1.84 0.76 -0.11 0.41 2.03 -1.22 -4.41 116.55 115.84 1a2i n ASP 53 Ca 0.25 -2.72 -0.16 0.00 0.52 0.00 0.00 54.79 52.68 1a2i n ASP 53 Cb 0.37 -0.62 -0.10 0.00 -0.72 0.00 0.00 41.12 40.04 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 2.12 2.22 -3.05 1.67 2.88 -1.22 -4.91 113.62 113.34 1a2i n SER 54 Ca 0.26 -0.11 -0.22 0.00 -1.33 0.00 0.00 58.87 57.47 1a2i n SER 54 Cb 0.46 -0.37 0.02 0.00 -0.75 0.00 0.00 64.21 63.57 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 -3.19 -3.95 -0.04 -1.46 2.81 -1.26 -4.82 117.12 105.20 1a2i n MET 55 Ca -0.40 0.74 -0.05 0.00 -1.81 0.00 0.00 57.70 56.17 1a2i n MET 55 Cb 0.92 -5.51 -0.05 0.00 -0.71 0.00 0.00 33.22 27.87 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 -2.35 3.18 0.00 7.83 2.03 -1.26 -5.00 116.55 120.99 1a2i n ASP 56 Ca -0.09 -0.02 0.00 0.00 0.52 0.00 0.00 54.79 55.20 1a2i n ASP 56 Cb 0.60 0.35 0.00 0.00 -0.72 0.00 0.00 41.12 41.35 1a2i n ASP 56 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 1a2i n LYS 57 N -2.48 0.00 -2.09 -0.67 0.00 -1.26 -4.51 118.16 107.15 1a2i n LYS 57 Ca -0.14 0.00 -0.41 0.00 0.00 0.00 0.00 58.31 57.75 1a2i n LYS 57 Cb 0.72 0.00 -0.00 0.00 0.00 0.00 0.00 35.03 35.75 1a2i n LYS 57 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.40 177.76 1a2i n LYS 58 N 0.00 3.85 0.04 1.64 0.00 -1.26 -3.96 118.16 118.47 1a2i n LYS 58 Ca 0.00 -3.32 0.00 0.00 -0.00 0.00 0.00 58.31 54.99 1a2i n LYS 58 Cb 0.00 -2.86 0.00 0.00 -0.00 0.00 0.00 35.03 32.17 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 3.39 -0.24 0.00 -5.58 2.03 -1.26 -5.11 116.55 109.78 1a2i n ASP 59 Ca 0.51 0.13 0.00 0.00 0.52 0.00 0.00 54.79 55.95 1a2i n ASP 59 Cb 0.32 0.34 0.00 0.00 -0.72 0.00 0.00 41.12 41.06 1a2i n ASP 59 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1a2i n LYS 60 N -2.71 0.00 0.00 -0.67 5.02 -1.25 -4.86 118.16 113.68 1a2i n LYS 60 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 1a2i n LYS 60 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 1a2i n LYS 60 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1a2i n SER 61 N 9.20 0.00 0.00 4.39 2.88 -1.26 -2.02 113.62 126.80 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 0.32 0.00 0.30 -1.46 0.00 -1.26 -4.92 120.51 113.49 1a2i n ALA 62 Ca 0.00 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.62 1a2i n ALA 62 Cb 0.00 0.00 0.91 0.00 0.00 0.00 0.00 19.45 20.36 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 -5.65 0.00 1.79 -1.85 -3.41 116.57 107.45 1a2i h LYS 63 Ca 0.00 0.00 -0.41 0.00 -2.18 0.00 0.00 60.65 58.06 1a2i h LYS 63 Cb 0.00 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 30.65 1a2i h LYS 63 CO 0.00 0.03 1.38 0.20 -1.08 0.00 0.00 179.45 179.97 1a2i s GLY 64 N -4.17 -0.37 0.26 3.86 0.00 -0.86 -3.39 107.32 102.65 1a2i s GLY 64 Ca -0.02 -0.23 -0.04 0.00 0.00 0.00 0.00 44.72 44.42 1a2i s GLY 64 CO 0.50 4.02 1.89 -1.82 0.00 0.00 0.00 173.10 177.69 1a2i h TYR 65 N 17.81 1.19 0.00 1.90 3.20 -1.79 0.18 116.97 139.46 1a2i h TYR 65 Ca -0.21 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.69 1a2i h TYR 65 Cb 1.21 -0.40 0.00 0.00 1.54 0.00 0.00 36.73 39.09 1a2i h TYR 65 CO 1.01 0.67 0.00 0.98 -1.64 0.00 0.00 178.16 179.17 1a2i n TYR 66 N -4.48 0.00 -0.03 -3.82 4.19 -1.26 -2.58 117.16 109.19 1a2i n TYR 66 Ca 0.14 0.00 0.04 0.00 3.31 0.00 0.00 57.90 61.39 1a2i n TYR 66 Cb 0.12 -0.07 -0.15 0.00 0.49 0.00 0.00 39.34 39.73 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 -1.07 0.11 0.42 2.98 -0.00 0.55 -3.72 115.22 114.48 1a2i n HIS 67 Ca 0.19 0.03 0.09 0.00 0.46 0.00 0.00 57.72 58.50 1a2i n HIS 67 Cb 0.13 -0.71 0.25 0.00 -0.12 0.00 0.00 29.99 29.54 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 -2.47 0.62 0.07 3.57 0.24 -0.72 -1.93 118.33 117.71 1a2i n VAL 68 Ca -0.13 -0.67 0.01 0.00 -2.04 0.00 0.00 64.34 61.51 1a2i n VAL 68 Cb 0.77 0.45 -0.02 0.00 -1.47 0.00 0.00 33.84 33.57 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 1.04 4.05 0.08 7.34 2.81 -1.20 -3.70 117.12 127.53 1a2i n MET 69 Ca 0.18 -0.01 0.00 0.00 -1.81 0.00 0.00 57.70 56.06 1a2i n MET 69 Cb 0.46 -0.77 0.00 0.00 -0.71 0.00 0.00 33.22 32.20 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 -1.24 -1.08 -1.30 2.03 -0.00 -1.24 -2.79 115.22 109.59 1a2i n HIS 70 Ca 0.00 0.19 -0.45 0.00 -0.00 0.00 0.00 57.72 57.46 1a2i n HIS 70 Cb 0.05 0.33 -0.03 0.00 -0.00 0.00 0.00 29.99 30.34 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 -3.20 -1.10 -0.07 0.41 -0.08 -0.81 -3.86 116.55 107.83 1a2i n ASP 71 Ca 0.00 1.05 -0.09 0.00 -1.51 0.00 0.00 54.79 54.24 1a2i n ASP 71 Cb 0.00 -0.88 -0.09 0.00 2.34 0.00 0.00 41.12 42.49 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 0.95 1.29 -0.78 -0.67 5.02 -1.26 -4.39 118.16 118.32 1a2i n LYS 72 Ca 0.17 0.03 -0.26 0.00 -2.02 0.00 0.00 58.31 56.23 1a2i n LYS 72 Cb 0.22 -1.34 -0.03 0.00 -0.02 0.00 0.00 35.03 33.86 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 -2.69 3.73 -4.31 4.39 4.13 -1.26 -4.79 115.26 114.46 1a2i n ASN 73 Ca -0.25 -2.40 -0.21 0.00 1.68 0.00 0.00 54.58 53.41 1a2i n ASN 73 Cb 0.89 -1.03 -0.11 0.00 -1.54 0.00 0.00 39.78 37.98 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 4.07 1.71 0.43 3.41 -4.23 -1.26 -5.02 115.64 114.75 1a2i s THR 74 Ca 0.41 -1.85 0.26 0.00 -1.18 0.00 0.00 61.69 59.33 1a2i s THR 74 Cb 0.11 -1.76 0.28 0.00 1.34 0.00 0.00 72.50 72.46 1a2i s THR 74 CO 0.02 -0.32 2.07 0.50 -0.54 0.00 0.00 174.62 176.35 1a2i h LYS 75 N 3.35 0.00 -6.42 3.99 3.64 -1.96 -3.43 116.57 115.75 1a2i h LYS 75 Ca -0.42 0.00 -0.62 0.00 -1.27 0.00 0.00 60.65 58.34 1a2i h LYS 75 Cb 1.20 0.00 -0.15 0.00 -0.41 0.00 0.00 32.23 32.87 1a2i h LYS 75 CO 0.50 0.12 -0.75 -0.06 -2.27 0.00 0.00 179.45 176.99 1a2i s PHE 76 N -4.27 2.47 0.10 1.91 0.08 -1.26 -5.09 117.98 111.92 1a2i s PHE 76 Ca -0.03 -0.29 -0.31 0.00 0.12 0.00 0.00 56.93 56.42 1a2i s PHE 76 Cb 0.14 -1.17 -0.09 0.00 -0.57 0.00 0.00 43.02 41.33 1a2i s PHE 76 CO 0.60 0.56 1.66 0.15 -0.10 0.00 0.00 175.22 178.09 1a2i s LYS 77 N -3.02 4.19 0.22 0.44 1.02 -1.26 -4.99 119.74 116.34 1a2i s LYS 77 Ca 0.25 2.38 0.04 0.00 0.02 0.00 0.00 55.97 58.66 1a2i s LYS 77 Cb -0.07 -3.50 -0.03 0.00 -0.52 0.00 0.00 37.83 33.71 1a2i s LYS 77 CO 0.14 -0.72 0.35 -1.54 -0.92 0.00 0.00 175.35 172.66 1a2i s SER 78 N 2.16 6.33 0.04 2.83 1.04 -1.26 -4.84 113.70 120.00 1a2i s SER 78 Ca 0.74 0.15 -0.10 0.00 0.48 0.00 0.00 55.95 57.22 1a2i s SER 78 Cb -0.42 -1.90 -0.03 0.00 0.10 0.00 0.00 66.02 63.78 1a2i s SER 78 CO 0.33 -0.05 1.17 0.00 0.98 0.00 0.00 173.24 175.66 1a2i h VAL 80 N -0.10 1.21 0.27 0.00 2.07 -1.71 0.64 116.25 118.63 1a2i h VAL 80 Ca 0.03 -0.72 0.00 0.00 0.82 0.00 0.00 66.70 66.83 1a2i h VAL 80 Cb 0.17 0.68 -0.04 0.00 -1.52 0.00 0.00 31.29 30.58 1a2i h VAL 80 CO -0.20 0.27 -0.52 1.23 0.02 0.00 0.00 177.57 178.37 1a2i h GLY 81 N 0.91 -1.21 0.94 2.17 0.00 -0.98 1.53 103.07 106.43 1a2i h GLY 81 Ca 0.17 0.63 -0.03 0.00 0.00 0.00 0.00 47.33 48.09 1a2i h GLY 81 CO -0.01 -0.31 0.13 0.00 0.00 0.00 0.00 176.54 176.36 1a2i h HIS 83 N 0.52 0.52 -0.85 0.00 3.86 -0.39 0.67 115.15 119.47 1a2i h HIS 83 Ca 0.13 0.03 0.06 0.00 -1.16 0.00 0.00 60.37 59.44 1a2i h HIS 83 Cb 0.25 -0.13 -0.05 0.00 1.06 0.00 0.00 27.41 28.54 1a2i h HIS 83 CO 0.01 0.13 0.56 0.28 0.86 0.00 0.00 177.93 179.76 1a2i h VAL 84 N 0.48 1.05 -0.03 2.45 2.07 0.26 1.54 116.25 124.09 1a2i h VAL 84 Ca 0.37 -0.32 -0.20 0.00 0.82 0.00 0.00 66.70 67.36 1a2i h VAL 84 Cb 0.48 0.02 -0.00 0.00 -1.52 0.00 0.00 31.29 30.27 1a2i h VAL 84 CO -0.33 0.17 -0.84 -0.33 0.02 0.00 0.00 177.57 176.26 1a2i h GLU 85 N 0.95 0.34 0.11 1.57 4.39 -0.07 0.08 114.58 121.94 1a2i h GLU 85 Ca 0.37 -0.33 -0.01 0.00 0.34 0.00 0.00 59.36 59.73 1a2i h GLU 85 Cb 0.22 0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.96 1a2i h GLU 85 CO -0.13 1.00 -0.05 0.28 -1.16 0.00 0.00 179.01 178.95 1a2i h VAL 86 N 0.21 1.06 0.00 3.13 2.07 0.17 -3.10 116.25 119.79 1a2i h VAL 86 Ca -0.05 -1.28 -0.01 0.00 0.82 0.00 0.00 66.70 66.18 1a2i h VAL 86 Cb 1.45 1.80 -0.00 0.00 -1.52 0.00 0.00 31.29 33.01 1a2i h VAL 86 CO 0.14 0.28 -0.05 0.00 0.02 0.00 0.00 177.57 177.96 1a2i h ALA 87 N -0.11 1.15 0.00 1.67 0.00 0.20 -3.45 119.26 118.72 1a2i h ALA 87 Ca -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1a2i h ALA 87 Cb 0.57 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1a2i h ALA 87 CO 0.02 0.07 0.00 0.41 0.00 0.00 0.00 179.25 179.75 1a2i n GLY 88 N -0.65 1.74 3.15 0.00 0.00 0.01 -1.30 105.19 108.15 1a2i n GLY 88 Ca -0.02 0.31 -0.44 0.00 0.00 0.00 0.00 46.02 45.88 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 8.21 4.72 -3.27 4.61 0.00 -1.26 -4.84 120.51 128.68 1a2i n ALA 89 Ca 0.00 -4.74 -0.06 0.00 0.00 0.00 0.00 53.44 48.64 1a2i n ALA 89 Cb 0.00 -2.37 -0.04 0.00 0.00 0.00 0.00 19.45 17.04 1a2i n ALA 89 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1a2i s ASP 90 N -0.37 -0.42 0.24 0.00 2.15 -0.42 -5.02 116.67 112.83 1a2i s ASP 90 Ca 0.31 -0.98 -0.16 0.00 0.43 0.00 0.00 52.55 52.15 1a2i s ASP 90 Cb -0.02 1.40 0.28 0.00 -0.30 0.00 0.00 42.92 44.28 1a2i s ASP 90 CO 0.02 -0.22 1.55 0.00 -0.17 0.00 0.00 175.17 176.34 1a2i n ALA 91 N 4.49 -0.06 -0.20 3.66 0.00 -1.26 0.20 120.51 127.34 1a2i n ALA 91 Ca 0.10 1.01 -0.06 0.00 0.00 0.00 0.00 53.44 54.49 1a2i n ALA 91 Cb 0.52 -0.48 -0.05 0.00 0.00 0.00 0.00 19.45 19.43 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 1.49 -0.30 -0.17 0.00 0.00 -1.95 1.73 119.26 120.05 1a2i h ALA 92 Ca 0.37 0.06 -0.05 0.00 0.00 0.00 0.00 54.91 55.29 1a2i h ALA 92 Cb 0.62 1.17 -0.01 0.00 0.00 0.00 0.00 17.79 19.57 1a2i h ALA 92 CO -1.00 -0.51 -0.13 0.87 0.00 0.00 0.00 179.25 178.49 1a2i h LYS 93 N -0.02 0.28 0.00 0.00 1.57 -1.02 0.77 116.57 118.15 1a2i h LYS 93 Ca 0.08 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1a2i h LYS 93 Cb 0.22 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.49 1a2i h LYS 93 CO -0.46 0.41 0.00 1.17 -0.57 0.00 0.00 179.45 180.00 1a2i n LYS 94 N -4.26 0.11 0.00 3.15 4.81 0.53 0.26 118.16 122.76 1a2i n LYS 94 Ca -0.00 0.20 0.00 0.00 -0.87 0.00 0.00 58.31 57.64 1a2i n LYS 94 Cb 0.27 -1.50 0.00 0.00 0.02 0.00 0.00 35.03 33.82 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 -1.38 1.79 -0.03 1.64 4.81 0.52 -3.33 118.16 122.18 1a2i n LYS 95 Ca 0.05 -0.21 -0.02 0.00 -0.87 0.00 0.00 58.31 57.26 1a2i n LYS 95 Cb 0.14 -0.66 -0.05 0.00 0.02 0.00 0.00 35.03 34.47 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 -0.32 3.38 -0.07 3.14 9.92 0.25 -3.41 116.55 129.45 1a2i n ASP 96 Ca 0.00 0.00 -0.07 0.00 -0.53 0.00 0.00 54.79 54.19 1a2i n ASP 96 Cb 0.04 0.75 -0.12 0.00 -0.64 0.00 0.00 41.12 41.14 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 -2.18 0.00 -0.27 0.64 4.77 0.74 -2.19 117.00 118.51 1a2i n LEU 97 Ca -0.09 0.00 0.06 0.00 -0.03 0.00 0.00 56.01 55.95 1a2i n LEU 97 Cb 0.64 0.36 0.09 0.00 -2.33 0.00 0.00 43.42 42.18 1a2i n LEU 97 CO 0.14 0.36 0.44 0.35 -1.33 0.00 0.00 177.39 177.35 1a2i n THR 98 N -2.54 1.20 -2.42 -5.08 -2.24 -0.95 -4.71 114.28 97.54 1a2i n THR 98 Ca -0.24 -1.48 -0.38 0.00 -2.27 0.00 0.00 64.05 59.68 1a2i n THR 98 Cb 0.97 0.05 -0.03 0.00 -2.10 0.00 0.00 70.33 69.21 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 -2.21 2.85 -0.11 3.38 0.00 -1.21 -4.68 107.32 105.34 1a2i s GLY 99 Ca 0.21 0.86 -0.05 0.00 0.00 0.00 0.00 44.72 45.74 1a2i s GLY 99 CO 0.01 1.35 0.04 0.00 0.00 0.00 0.00 173.10 174.51 1a2i s LYS 101 N -1.76 1.72 -0.80 0.00 2.20 -1.26 -4.54 119.74 115.30 1a2i s LYS 101 Ca -0.05 -1.03 -0.01 0.00 -0.36 0.00 0.00 55.97 54.53 1a2i s LYS 101 Cb 0.00 -1.84 0.00 0.00 -1.51 0.00 0.00 37.83 34.48 1a2i s LYS 101 CO 0.12 0.48 0.67 1.63 -0.36 0.00 0.00 175.35 177.88 1a2i n LYS 102 N 1.91 -4.43 -2.89 4.03 4.76 -1.19 -5.01 118.16 115.34 1a2i n LYS 102 Ca -0.17 0.56 -0.10 0.00 -2.87 0.00 0.00 58.31 55.73 1a2i n LYS 102 Cb 0.52 -4.71 -0.02 0.00 -1.84 0.00 0.00 35.03 28.98 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 -2.30 1.78 0.13 4.39 3.41 0.29 -4.85 113.62 116.47 1a2i n SER 103 Ca -0.17 -1.77 -0.01 0.00 -0.26 0.00 0.00 58.87 56.66 1a2i n SER 103 Cb 0.60 0.24 0.10 0.00 -0.26 0.00 0.00 64.21 64.90 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 -1.70 -3.34 116.57 117.65 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 0.44 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.09 1a2i h LYS 104 CO 0.21 0.66 -0.15 0.00 -1.08 0.00 0.00 179.45 179.09 1a2i s HIS 106 N -1.63 3.54 0.00 0.00 3.76 -1.25 -4.46 115.29 115.24 1a2i s HIS 106 Ca -0.04 0.44 0.00 0.00 -0.15 0.00 0.00 55.06 55.31 1a2i s HIS 106 Cb 0.01 -1.89 0.00 0.00 1.11 0.00 0.00 32.58 31.81 1a2i s HIS 106 CO 0.06 0.69 0.25 0.39 -0.85 0.00 0.00 174.74 175.27