#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a2i h PRO 2 N 0.00 0.00 -2.64 0.00 0.13 -2.02 -3.49 132.00 123.98 1a2i h PRO 2 Ca 0.00 0.00 0.32 0.00 -0.87 0.00 0.00 66.00 65.45 1a2i h PRO 2 Cb 0.00 0.00 -0.08 0.00 0.13 0.00 0.00 31.00 31.05 1a2i h PRO 2 CO 0.00 0.00 -0.46 1.63 -0.23 0.00 0.00 178.00 178.94 1a2i n LYS 3 N -2.63 -2.38 -2.38 0.86 4.76 -1.26 -4.72 118.16 110.41 1a2i n LYS 3 Ca 0.03 1.59 -0.36 0.00 -2.87 0.00 0.00 58.31 56.71 1a2i n LYS 3 Cb 0.37 -2.90 -0.02 0.00 -1.84 0.00 0.00 35.03 30.64 1a2i n LYS 3 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1a2i s ALA 4 N -2.14 2.90 0.87 7.82 0.00 -1.26 -5.03 121.76 124.93 1a2i s ALA 4 Ca 0.00 0.79 -0.12 0.00 0.00 0.00 0.00 51.96 52.63 1a2i s ALA 4 Cb 0.00 -3.33 0.11 0.00 0.00 0.00 0.00 23.12 19.91 1a2i s ALA 4 CO 0.00 -0.52 1.12 -1.25 0.00 0.00 0.00 175.76 175.12 1a2i s PRO 5 N -2.92 1.50 1.15 0.00 0.04 -1.26 -5.03 135.00 128.48 1a2i s PRO 5 Ca 0.65 0.42 -0.13 0.00 0.04 0.00 0.00 61.00 61.99 1a2i s PRO 5 Cb -0.23 -1.87 0.28 0.00 0.04 0.00 0.00 34.50 32.71 1a2i s PRO 5 CO 0.28 -1.98 1.03 0.00 0.04 0.00 0.00 177.00 176.38 1a2i s ALA 6 N -3.23 -0.36 0.68 8.56 0.00 -1.26 -4.77 121.76 121.37 1a2i s ALA 6 Ca 0.63 -0.15 -0.09 0.00 0.00 0.00 0.00 51.96 52.35 1a2i s ALA 6 Cb -0.15 -3.24 0.03 0.00 0.00 0.00 0.00 23.12 19.77 1a2i s ALA 6 CO 0.54 -3.77 1.02 -0.51 0.00 0.00 0.00 175.76 173.04 1a2i s ASP 7 N -2.61 5.25 0.00 0.00 1.01 -1.26 -4.35 116.67 114.71 1a2i s ASP 7 Ca 0.68 0.80 0.00 0.00 0.71 0.00 0.00 52.55 54.74 1a2i s ASP 7 Cb -0.24 -1.60 0.00 0.00 1.01 0.00 0.00 42.92 42.09 1a2i s ASP 7 CO 0.64 -1.37 0.00 0.61 0.21 0.00 0.00 175.17 175.26 1a2i n GLY 8 N -2.88 0.72 3.56 0.21 0.00 -1.26 -4.99 105.19 100.55 1a2i n GLY 8 Ca 0.06 -0.44 -0.35 0.00 0.00 0.00 0.00 46.02 45.29 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 3.29 0.15 0.99 1.98 -1.24 -4.93 118.68 118.91 1a2i s LEU 9 Ca 0.00 -0.72 -0.16 0.00 -2.89 0.00 0.00 54.13 50.36 1a2i s LEU 9 Cb 0.00 -2.56 -0.07 0.00 0.66 0.00 0.00 46.19 44.22 1a2i s LEU 9 CO 0.00 -2.18 0.58 -0.75 -1.89 0.00 0.00 176.35 172.11 1a2i s LYS 10 N 6.22 4.07 -0.51 1.98 2.20 -1.26 -1.68 119.74 130.76 1a2i s LYS 10 Ca 0.57 0.60 -0.04 0.00 -0.36 0.00 0.00 55.97 56.75 1a2i s LYS 10 Cb -0.06 -2.98 0.13 0.00 -1.51 0.00 0.00 37.83 33.42 1a2i s LYS 10 CO 0.02 0.49 0.33 -1.64 -0.36 0.00 0.00 175.35 174.19 1a2i s MET 11 N -1.81 2.32 -0.94 4.03 -1.94 0.48 -4.92 119.30 116.51 1a2i s MET 11 Ca 0.37 -2.09 -0.01 0.00 -1.71 0.00 0.00 55.69 52.25 1a2i s MET 11 Cb -0.16 -3.71 0.31 0.00 2.01 0.00 0.00 34.83 33.28 1a2i s MET 11 CO 0.19 -1.13 1.42 -1.91 -0.01 0.00 0.00 175.02 173.58 1a2i n GLU 12 N 4.22 4.35 -0.00 2.03 0.00 -1.26 -2.35 120.64 127.62 1a2i n GLU 12 Ca 0.01 -4.64 0.05 0.00 0.00 0.00 0.00 57.16 52.58 1a2i n GLU 12 Cb 0.40 -2.43 -0.07 0.00 0.00 0.00 0.00 31.44 29.34 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 0.66 3.45 -2.42 4.31 0.00 -1.26 -5.02 120.51 120.22 1a2i n ALA 13 Ca 0.33 -0.32 -0.22 0.00 0.00 0.00 0.00 53.44 53.23 1a2i n ALA 13 Cb 0.33 -0.42 -0.09 0.00 0.00 0.00 0.00 19.45 19.28 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 -2.12 0.49 -0.95 0.00 -4.23 -1.26 -5.00 115.64 102.57 1a2i s THR 14 Ca 0.04 -2.00 0.09 0.00 -1.18 0.00 0.00 61.69 58.64 1a2i s THR 14 Cb 0.09 -2.46 0.08 0.00 1.34 0.00 0.00 72.50 71.55 1a2i s THR 14 CO 0.47 0.00 1.28 1.17 -0.54 0.00 0.00 174.62 177.01 1a2i n LYS 15 N -0.75 0.01 -3.78 3.99 4.81 -1.26 -3.92 118.16 117.26 1a2i n LYS 15 Ca -0.02 0.38 -0.30 0.00 -0.87 0.00 0.00 58.31 57.50 1a2i n LYS 15 Cb 0.65 -1.53 -0.14 0.00 0.02 0.00 0.00 35.03 34.03 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 -3.03 1.17 0.83 1.64 -1.52 -1.26 -5.12 119.66 112.37 1a2i s GLN 16 Ca 0.04 -1.72 -0.12 0.00 -1.95 0.00 0.00 55.36 51.61 1a2i s GLN 16 Cb 0.05 -2.41 0.09 0.00 -0.22 0.00 0.00 33.01 30.53 1a2i s GLN 16 CO 0.16 -1.07 1.11 -1.25 -0.25 0.00 0.00 175.29 173.99 1a2i s PRO 17 N 0.81 1.78 0.01 2.91 0.04 -1.25 -4.87 135.00 134.42 1a2i s PRO 17 Ca 0.14 0.53 -0.15 0.00 0.04 0.00 0.00 61.00 61.56 1a2i s PRO 17 Cb -0.21 -1.89 0.02 0.00 0.04 0.00 0.00 34.50 32.46 1a2i s PRO 17 CO -0.09 -1.81 0.32 0.08 0.04 0.00 0.00 177.00 175.54 1a2i s VAL 18 N -3.20 0.06 -0.26 -0.36 1.01 -0.99 -4.84 120.40 111.83 1a2i s VAL 18 Ca 0.62 -0.53 -0.00 0.00 0.00 0.00 0.00 61.98 62.06 1a2i s VAL 18 Cb -0.15 -0.74 0.04 0.00 0.00 0.00 0.00 36.38 35.54 1a2i s VAL 18 CO 0.54 -0.29 -0.06 -0.69 0.00 0.00 0.00 175.10 174.59 1a2i s VAL 19 N -1.74 2.69 0.47 2.92 1.01 -1.26 0.18 120.40 124.67 1a2i s VAL 19 Ca -0.11 -1.27 0.04 0.00 0.00 0.00 0.00 61.98 60.64 1a2i s VAL 19 Cb -0.04 -2.46 0.02 0.00 0.00 0.00 0.00 36.38 33.90 1a2i s VAL 19 CO 0.02 0.08 0.66 0.12 0.00 0.00 0.00 175.10 175.98 1a2i s PHE 20 N 1.25 2.94 -0.02 5.22 5.36 -0.67 -4.96 117.98 127.10 1a2i s PHE 20 Ca -0.03 -0.11 0.00 0.00 -0.96 0.00 0.00 56.93 55.83 1a2i s PHE 20 Cb -0.18 -2.48 0.02 0.00 -0.34 0.00 0.00 43.02 40.04 1a2i s PHE 20 CO -0.04 -0.55 0.02 -0.80 -1.46 0.00 0.00 175.22 172.39 1a2i s ASN 21 N -4.34 0.07 0.00 6.13 -0.87 -1.26 -3.71 114.94 110.96 1a2i s ASN 21 Ca 0.54 0.03 0.25 0.00 -1.57 0.00 0.00 52.86 52.11 1a2i s ASN 21 Cb -0.10 -0.06 0.57 0.00 -0.02 0.00 0.00 41.25 41.64 1a2i s ASN 21 CO 0.36 -0.10 1.45 1.41 -2.57 0.00 0.00 177.10 177.65 1a2i n HIS 22 N 3.97 0.00 1.18 2.20 8.25 -1.26 -3.47 115.22 126.09 1a2i n HIS 22 Ca -0.25 0.00 0.12 0.00 -0.26 0.00 0.00 57.72 57.34 1a2i n HIS 22 Cb 0.52 -0.20 0.28 0.00 1.12 0.00 0.00 29.99 31.72 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 -1.19 1.19 -0.09 0.41 2.88 -1.26 -3.71 113.62 111.84 1a2i n SER 23 Ca 0.08 -0.98 -0.10 0.00 -1.33 0.00 0.00 58.87 56.55 1a2i n SER 23 Cb 0.34 0.23 -0.14 0.00 -0.75 0.00 0.00 64.21 63.89 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 -0.60 1.26 -1.33 2.46 -1.04 -1.23 -4.36 114.28 109.44 1a2i n THR 24 Ca 0.11 -0.76 -0.28 0.00 -2.04 0.00 0.00 64.05 61.08 1a2i n THR 24 Cb 0.37 -0.57 0.13 0.00 -1.82 0.00 0.00 70.33 68.44 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 -2.71 2.99 -0.18 -1.42 8.25 -1.23 -4.51 115.22 116.41 1a2i n HIS 25 Ca -0.31 -2.40 -0.11 0.00 -0.26 0.00 0.00 57.72 54.65 1a2i n HIS 25 Cb 1.09 -1.12 0.01 0.00 1.12 0.00 0.00 29.99 31.08 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 1.52 1.02 0.00 -0.41 1.57 -1.76 -1.85 116.57 116.67 1a2i h LYS 26 Ca 0.58 -0.39 0.00 0.00 -1.87 0.00 0.00 60.65 58.97 1a2i h LYS 26 Cb 1.76 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 34.02 1a2i h LYS 26 CO 1.27 1.08 0.00 -1.13 -0.57 0.00 0.00 179.45 180.09 1a2i n SER 27 N -4.15 0.48 -4.81 0.86 3.41 -1.26 -4.67 113.62 103.47 1a2i n SER 27 Ca 0.01 0.62 -0.38 0.00 -0.26 0.00 0.00 58.87 58.85 1a2i n SER 27 Cb 0.41 -0.72 -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 -3.22 4.70 0.22 -3.33 1.01 -0.70 -5.04 120.40 114.05 1a2i s VAL 28 Ca 0.05 1.24 -0.30 0.00 0.00 0.00 0.00 61.98 62.98 1a2i s VAL 28 Cb 0.09 -3.91 -0.09 0.00 0.00 0.00 0.00 36.38 32.48 1a2i s VAL 28 CO 0.36 0.51 1.16 -0.54 0.00 0.00 0.00 175.10 176.59 1a2i s LYS 29 N -1.22 4.55 0.49 2.72 1.02 -1.26 -4.90 119.74 121.14 1a2i s LYS 29 Ca 0.31 1.85 0.16 0.00 0.02 0.00 0.00 55.97 58.31 1a2i s LYS 29 Cb -0.19 -3.22 1.18 0.00 -0.52 0.00 0.00 37.83 35.08 1a2i s LYS 29 CO 0.20 0.03 2.07 0.00 -0.92 0.00 0.00 175.35 176.73 1a2i n GLY 31 N -1.55 -1.08 0.12 0.00 0.00 -1.26 -0.26 105.19 101.17 1a2i n GLY 31 Ca 0.03 -0.13 -0.15 0.00 0.00 0.00 0.00 46.02 45.77 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 0.44 0.00 1.61 1.82 0.00 -3.37 116.42 116.93 1a2i h ASP 32 Ca 0.00 -0.43 -0.19 0.00 -0.39 0.00 0.00 57.03 56.02 1a2i h ASP 32 Cb 0.19 -0.14 -0.03 0.00 0.68 0.00 0.00 39.33 40.03 1a2i h ASP 32 CO 0.00 1.29 -1.53 0.00 -1.61 0.00 0.00 179.24 177.39 1a2i n HIS 34 N -4.09 3.16 -1.95 0.00 8.25 0.64 -4.94 115.22 116.30 1a2i n HIS 34 Ca -0.27 -2.42 -0.37 0.00 -0.26 0.00 0.00 57.72 54.40 1a2i n HIS 34 Cb 0.61 -2.33 0.03 0.00 1.12 0.00 0.00 29.99 29.42 1a2i n HIS 34 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 1a2i s HIS 35 N 4.91 2.39 -0.44 4.41 -3.43 -1.26 -4.43 115.29 117.45 1a2i s HIS 35 Ca 0.54 1.47 -0.29 0.00 -0.80 0.00 0.00 55.06 55.98 1a2i s HIS 35 Cb 0.10 -3.59 0.01 0.00 -1.43 0.00 0.00 32.58 27.67 1a2i s HIS 35 CO 0.03 -2.41 1.43 -1.25 -2.00 0.00 0.00 174.74 170.54 1a2i s PRO 36 N -3.10 3.51 -1.07 -0.38 0.04 -1.26 -4.82 135.00 127.92 1a2i s PRO 36 Ca 0.74 0.87 -0.19 0.00 0.04 0.00 0.00 61.00 62.46 1a2i s PRO 36 Cb -0.34 -4.05 0.10 0.00 0.04 0.00 0.00 34.50 30.25 1a2i s PRO 36 CO 0.39 -1.65 1.39 0.08 0.04 0.00 0.00 177.00 177.25 1a2i s VAL 37 N 5.62 4.40 0.00 -0.36 1.01 0.41 -4.76 120.40 126.72 1a2i s VAL 37 Ca 0.61 -1.54 0.00 0.00 0.00 0.00 0.00 61.98 61.05 1a2i s VAL 37 Cb -0.13 -4.97 0.00 0.00 0.00 0.00 0.00 36.38 31.28 1a2i s VAL 37 CO 0.32 -1.76 0.00 0.59 0.00 0.00 0.00 175.10 174.24 1a2i n ASN 38 N 7.51 0.00 0.00 3.32 4.13 -1.26 -0.28 115.26 128.67 1a2i n ASN 38 Ca 0.33 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.59 1a2i n ASN 38 Cb 0.48 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.72 1a2i n ASN 38 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1a2i n GLY 39 N 0.00 -0.18 3.82 7.41 0.00 -1.26 -5.05 105.19 109.93 1a2i n GLY 39 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 1a2i n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1a2i s LYS 40 N -0.17 3.83 0.00 1.61 1.02 0.61 -5.00 119.74 121.65 1a2i s LYS 40 Ca 0.00 0.13 0.00 0.00 0.02 0.00 0.00 55.97 56.12 1a2i s LYS 40 Cb 0.00 -3.26 0.00 0.00 -0.52 0.00 0.00 37.83 34.05 1a2i s LYS 40 CO 0.00 0.61 0.00 -1.91 -0.92 0.00 0.00 175.35 173.13 1a2i n GLU 41 N 2.32 0.00 -2.71 1.68 0.00 -1.26 -0.45 120.64 120.22 1a2i n GLU 41 Ca -0.16 0.00 -0.06 0.00 0.00 0.00 0.00 57.16 56.94 1a2i n GLU 41 Cb 0.53 0.00 0.04 0.00 0.00 0.00 0.00 31.44 32.01 1a2i n GLU 41 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.13 176.73 1a2i n ASP 42 N 0.00 1.28 -3.09 4.31 5.75 -1.26 -5.04 116.55 118.50 1a2i n ASP 42 Ca 0.00 -2.49 -0.03 0.00 -0.01 0.00 0.00 54.79 52.25 1a2i n ASP 42 Cb 0.00 -0.43 0.00 0.00 -1.03 0.00 0.00 41.12 39.67 1a2i n ASP 42 CO 0.00 0.00 0.00 -1.22 -0.11 0.00 0.00 177.20 175.87 1a2i n TYR 43 N -0.26 -1.29 -4.59 2.11 4.01 -1.26 -5.02 117.16 110.86 1a2i n TYR 43 Ca 0.07 0.56 -0.27 0.00 -0.16 0.00 0.00 57.90 58.10 1a2i n TYR 43 Cb 0.82 -1.89 -0.09 0.00 -0.31 0.00 0.00 39.34 37.86 1a2i n TYR 43 CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 1a2i s ARG 44 N -1.30 1.95 0.01 -0.72 0.52 -1.26 -5.12 118.95 113.02 1a2i s ARG 44 Ca 0.03 -2.17 -0.29 0.00 -0.52 0.00 0.00 55.73 52.79 1a2i s ARG 44 Cb -0.00 -1.16 -0.03 0.00 0.52 0.00 0.00 34.95 34.27 1a2i s ARG 44 CO 0.28 -0.28 0.95 0.15 0.02 0.00 0.00 175.30 176.41 1a2i s LYS 45 N -3.80 4.57 0.15 3.54 3.01 -1.26 -4.94 119.74 121.00 1a2i s LYS 45 Ca 0.24 1.37 -0.16 0.00 -1.01 0.00 0.00 55.97 56.40 1a2i s LYS 45 Cb 0.05 -3.45 0.02 0.00 -1.01 0.00 0.00 37.83 33.45 1a2i s LYS 45 CO 0.12 0.00 1.80 0.00 0.51 0.00 0.00 175.35 177.79 1a2i n GLY 47 N -1.20 2.95 3.74 0.00 0.00 -1.26 -2.89 105.19 106.53 1a2i n GLY 47 Ca 0.00 -1.12 -0.37 0.00 0.00 0.00 0.00 46.02 44.53 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 1.36 5.25 -0.36 2.61 2.01 -1.01 -4.92 115.64 120.58 1a2i s THR 48 Ca 0.61 0.69 -0.31 0.00 0.31 0.00 0.00 61.69 62.98 1a2i s THR 48 Cb 0.27 -3.69 -0.09 0.00 0.01 0.00 0.00 72.50 69.00 1a2i s THR 48 CO -0.01 0.40 2.26 0.00 -0.69 0.00 0.00 174.62 176.58 1a2i n ALA 49 N 3.35 1.24 0.00 7.40 0.00 -1.26 0.73 120.51 131.97 1a2i n ALA 49 Ca -0.11 -0.26 0.00 0.00 0.00 0.00 0.00 53.44 53.07 1a2i n ALA 49 Cb 0.52 -2.76 0.00 0.00 0.00 0.00 0.00 19.45 17.21 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 1.57 0.00 0.00 0.00 -1.26 -5.00 105.19 106.72 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 3.01 -3.62 0.00 8.25 -1.14 -4.72 115.22 117.00 1a2i n HIS 52 Ca 0.00 -3.15 -0.27 0.00 -0.26 0.00 0.00 57.72 54.03 1a2i n HIS 52 Cb 0.00 -0.96 -0.10 0.00 1.12 0.00 0.00 29.99 30.05 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 0.55 2.12 -0.06 0.41 2.03 -1.25 -4.34 116.55 116.02 1a2i n ASP 53 Ca 0.34 -3.03 -0.07 0.00 0.52 0.00 0.00 54.79 52.55 1a2i n ASP 53 Cb 0.34 -0.68 -0.09 0.00 -0.72 0.00 0.00 41.12 39.97 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 1.86 2.21 -3.17 1.67 2.88 -1.22 -4.84 113.62 113.02 1a2i n SER 54 Ca 0.24 -0.02 -0.23 0.00 -1.33 0.00 0.00 58.87 57.54 1a2i n SER 54 Cb 0.41 0.56 0.03 0.00 -0.75 0.00 0.00 64.21 64.45 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 -2.56 -4.61 -3.45 -1.46 2.81 -1.26 -4.93 117.12 101.66 1a2i n MET 55 Ca -0.21 0.77 -0.28 0.00 -1.81 0.00 0.00 57.70 56.17 1a2i n MET 55 Cb 0.87 -5.60 -0.11 0.00 -0.71 0.00 0.00 33.22 27.67 1a2i n MET 55 CO 0.00 0.00 0.00 0.34 1.51 0.00 0.00 175.97 177.82 1a2i s ASP 56 N -2.75 2.06 0.17 7.83 -1.08 -1.26 -4.99 116.67 116.65 1a2i s ASP 56 Ca 0.35 -2.88 -0.21 0.00 -0.52 0.00 0.00 52.55 49.29 1a2i s ASP 56 Cb -0.17 -0.51 0.09 0.00 -1.46 0.00 0.00 42.92 40.87 1a2i s ASP 56 CO 0.44 -0.20 1.60 0.50 0.52 0.00 0.00 175.17 178.03 1a2i h LYS 57 N 6.00 -0.19 -3.26 4.34 3.11 -1.97 -1.80 116.57 122.78 1a2i h LYS 57 Ca 0.20 0.01 -0.43 0.00 -2.81 0.00 0.00 60.65 57.62 1a2i h LYS 57 Cb 0.92 0.04 0.02 0.00 -1.00 0.00 0.00 32.23 32.21 1a2i h LYS 57 CO 0.37 -0.13 2.74 1.17 -2.81 0.00 0.00 179.45 180.79 1a2i n LYS 58 N -5.42 2.43 -3.04 1.90 4.81 -1.26 -4.37 118.16 113.21 1a2i n LYS 58 Ca 0.02 -1.58 0.01 0.00 -0.87 0.00 0.00 58.31 55.89 1a2i n LYS 58 Cb 0.33 -2.49 -0.00 0.00 0.02 0.00 0.00 35.03 32.89 1a2i n LYS 58 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 1a2i s ASP 59 N 3.04 -1.19 0.11 3.14 -1.08 -0.68 -5.15 116.67 114.87 1a2i s ASP 59 Ca 0.47 -0.70 -0.19 0.00 -0.52 0.00 0.00 52.55 51.61 1a2i s ASP 59 Cb 0.13 1.53 -0.07 0.00 -1.46 0.00 0.00 42.92 43.04 1a2i s ASP 59 CO -0.04 -0.12 0.61 -1.59 0.52 0.00 0.00 175.17 174.55 1a2i s LYS 60 N 1.77 4.23 0.00 4.34 0.00 -1.26 -4.14 119.74 124.67 1a2i s LYS 60 Ca 0.17 0.77 0.00 0.00 0.00 0.00 0.00 55.97 56.92 1a2i s LYS 60 Cb -0.01 -3.16 0.00 0.00 0.00 0.00 0.00 37.83 34.66 1a2i s LYS 60 CO -0.09 0.58 0.00 -1.13 0.00 0.00 0.00 175.35 174.71 1a2i n SER 61 N 1.47 0.00 0.00 0.03 3.41 -1.26 -4.99 113.62 112.28 1a2i n SER 61 Ca -0.08 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.53 1a2i n SER 61 Cb 0.51 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.46 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 0.31 7.33 0.00 -1.26 -4.92 120.51 121.96 1a2i n ALA 62 Ca 0.00 0.00 0.19 0.00 0.00 0.00 0.00 53.44 53.63 1a2i n ALA 62 Cb 0.00 0.00 0.93 0.00 0.00 0.00 0.00 19.45 20.38 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 -5.57 0.00 1.79 -1.89 -3.40 116.57 107.49 1a2i h LYS 63 Ca 0.00 0.00 -0.23 0.00 -2.18 0.00 0.00 60.65 58.24 1a2i h LYS 63 Cb 0.00 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.63 1a2i h LYS 63 CO 0.00 0.00 0.66 0.20 -1.08 0.00 0.00 179.45 179.23 1a2i s GLY 64 N -4.08 -0.35 0.35 3.86 0.00 -1.26 -3.38 107.32 102.46 1a2i s GLY 64 Ca -0.02 -0.85 0.10 0.00 0.00 0.00 0.00 44.72 43.95 1a2i s GLY 64 CO 0.44 3.91 1.82 -1.82 0.00 0.00 0.00 173.10 177.45 1a2i h TYR 65 N 13.72 0.85 -0.00 1.90 3.20 -1.78 1.11 116.97 135.97 1a2i h TYR 65 Ca -0.04 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.85 1a2i h TYR 65 Cb 1.07 -0.26 0.00 0.00 1.54 0.00 0.00 36.73 39.08 1a2i h TYR 65 CO 1.13 0.23 -0.01 0.98 -1.64 0.00 0.00 178.16 178.84 1a2i n TYR 66 N -4.64 0.00 0.22 -3.82 4.19 -1.26 -2.86 117.16 109.00 1a2i n TYR 66 Ca 0.21 0.00 0.11 0.00 3.31 0.00 0.00 57.90 61.53 1a2i n TYR 66 Cb 0.60 -0.06 -0.15 0.00 0.49 0.00 0.00 39.34 40.22 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 0.04 -0.14 2.98 -0.00 0.37 -3.77 115.22 113.81 1a2i n HIS 67 Ca 0.21 0.01 0.12 0.00 0.46 0.00 0.00 57.72 58.52 1a2i n HIS 67 Cb 0.18 -0.41 0.28 0.00 -0.12 0.00 0.00 29.99 29.92 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 -2.11 0.83 0.05 3.57 0.24 -0.64 -2.53 118.33 117.74 1a2i n VAL 68 Ca -0.02 -0.91 0.01 0.00 -2.04 0.00 0.00 64.34 61.37 1a2i n VAL 68 Cb 0.52 0.67 -0.01 0.00 -1.47 0.00 0.00 33.84 33.55 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 1.58 6.32 0.09 7.34 2.81 -1.21 -3.82 117.12 130.22 1a2i n MET 69 Ca 0.23 -0.02 0.00 0.00 -1.81 0.00 0.00 57.70 56.09 1a2i n MET 69 Cb 0.61 -0.57 0.00 0.00 -0.71 0.00 0.00 33.22 32.55 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 -0.98 -1.39 -1.35 2.03 -0.00 -1.25 -2.99 115.22 109.29 1a2i n HIS 70 Ca 0.00 0.25 -0.52 0.00 -0.00 0.00 0.00 57.72 57.45 1a2i n HIS 70 Cb 0.02 0.44 -0.07 0.00 -0.00 0.00 0.00 29.99 30.38 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 -3.18 -0.18 -0.10 0.41 2.03 -1.05 -3.79 116.55 110.69 1a2i n ASP 71 Ca 0.00 1.05 -0.13 0.00 0.52 0.00 0.00 54.79 56.23 1a2i n ASP 71 Cb 0.00 -0.84 -0.14 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 1.30 0.67 -0.95 -0.67 4.01 -1.26 -4.50 118.16 116.76 1a2i n LYS 72 Ca 0.18 0.08 -0.33 0.00 -0.51 0.00 0.00 58.31 57.74 1a2i n LYS 72 Cb 0.10 -1.55 -0.04 0.00 -0.51 0.00 0.00 35.03 33.03 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 -3.00 3.69 -4.31 4.39 3.02 -1.26 -4.80 115.26 112.99 1a2i n ASN 73 Ca -0.37 -2.50 -0.20 0.00 -0.03 0.00 0.00 54.58 51.48 1a2i n ASN 73 Cb 1.08 -1.11 -0.11 0.00 -0.61 0.00 0.00 39.78 39.03 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 4.19 1.66 0.43 3.41 -4.23 -1.26 -5.02 115.64 114.82 1a2i s THR 74 Ca 0.48 -1.93 0.27 0.00 -1.18 0.00 0.00 61.69 59.33 1a2i s THR 74 Cb 0.12 -1.80 0.30 0.00 1.34 0.00 0.00 72.50 72.46 1a2i s THR 74 CO 0.04 -0.41 2.09 0.50 -0.54 0.00 0.00 174.62 176.30 1a2i h LYS 75 N 3.17 0.00 -6.52 3.99 3.64 -1.95 -3.43 116.57 115.48 1a2i h LYS 75 Ca -0.41 0.00 -0.64 0.00 -1.27 0.00 0.00 60.65 58.33 1a2i h LYS 75 Cb 1.21 0.00 -0.18 0.00 -0.41 0.00 0.00 32.23 32.85 1a2i h LYS 75 CO 0.53 0.11 -0.81 -0.06 -2.27 0.00 0.00 179.45 176.95 1a2i s PHE 76 N -4.25 2.28 0.13 1.91 0.08 -1.26 -5.09 117.98 111.77 1a2i s PHE 76 Ca -0.03 -0.36 -0.31 0.00 0.12 0.00 0.00 56.93 56.35 1a2i s PHE 76 Cb 0.13 -1.10 -0.10 0.00 -0.57 0.00 0.00 43.02 41.38 1a2i s PHE 76 CO 0.58 0.53 1.69 0.15 -0.10 0.00 0.00 175.22 178.07 1a2i s LYS 77 N -2.81 4.17 0.31 0.44 1.02 -1.26 -4.99 119.74 116.62 1a2i s LYS 77 Ca 0.22 2.46 0.05 0.00 0.02 0.00 0.00 55.97 58.72 1a2i s LYS 77 Cb -0.07 -3.41 -0.02 0.00 -0.52 0.00 0.00 37.83 33.81 1a2i s LYS 77 CO 0.10 -0.74 0.45 -1.54 -0.92 0.00 0.00 175.35 172.70 1a2i s SER 78 N 2.01 6.10 0.04 2.83 1.04 -1.26 -4.85 113.70 119.61 1a2i s SER 78 Ca 0.75 -0.03 -0.11 0.00 0.48 0.00 0.00 55.95 57.03 1a2i s SER 78 Cb -0.44 -1.52 -0.04 0.00 0.10 0.00 0.00 66.02 64.12 1a2i s SER 78 CO 0.33 -0.31 1.19 0.00 0.98 0.00 0.00 173.24 175.43 1a2i h VAL 80 N -0.19 1.25 -0.11 0.00 2.07 -1.74 -0.19 116.25 117.34 1a2i h VAL 80 Ca 0.01 -0.84 0.03 0.00 0.82 0.00 0.00 66.70 66.73 1a2i h VAL 80 Cb 0.23 0.43 -0.06 0.00 -1.52 0.00 0.00 31.29 30.37 1a2i h VAL 80 CO -0.16 0.33 -0.49 1.23 0.02 0.00 0.00 177.57 178.51 1a2i h GLY 81 N 1.10 -0.92 0.91 2.17 0.00 -1.39 1.62 103.07 106.56 1a2i h GLY 81 Ca 0.24 0.61 -0.02 0.00 0.00 0.00 0.00 47.33 48.15 1a2i h GLY 81 CO -0.01 -0.22 0.10 0.00 0.00 0.00 0.00 176.54 176.42 1a2i h HIS 83 N 0.33 0.53 -0.87 0.00 3.86 -0.14 0.49 115.15 119.35 1a2i h HIS 83 Ca 0.10 0.03 0.12 0.00 -1.16 0.00 0.00 60.37 59.47 1a2i h HIS 83 Cb 0.22 -0.12 -0.07 0.00 1.06 0.00 0.00 27.41 28.50 1a2i h HIS 83 CO 0.00 0.09 0.56 0.28 0.86 0.00 0.00 177.93 179.72 1a2i h VAL 84 N 0.47 0.89 -0.01 2.45 2.07 0.28 1.58 116.25 123.97 1a2i h VAL 84 Ca 0.40 -0.26 -0.20 0.00 0.82 0.00 0.00 66.70 67.46 1a2i h VAL 84 Cb 0.59 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 30.42 1a2i h VAL 84 CO -0.38 0.14 -0.88 -0.33 0.02 0.00 0.00 177.57 176.14 1a2i h GLU 85 N 0.75 0.28 0.05 1.57 4.39 0.05 0.31 114.58 121.99 1a2i h GLU 85 Ca 0.42 -0.30 -0.00 0.00 0.34 0.00 0.00 59.36 59.82 1a2i h GLU 85 Cb 0.59 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.32 1a2i h GLU 85 CO -0.19 1.00 -0.03 0.28 -1.16 0.00 0.00 179.01 178.92 1a2i h VAL 86 N 0.16 1.29 0.00 3.13 2.07 0.20 -3.15 116.25 119.96 1a2i h VAL 86 Ca -0.05 -1.42 -0.04 0.00 0.82 0.00 0.00 66.70 66.01 1a2i h VAL 86 Cb 1.50 2.19 -0.01 0.00 -1.52 0.00 0.00 31.29 33.45 1a2i h VAL 86 CO 0.14 0.34 -0.20 0.00 0.02 0.00 0.00 177.57 177.87 1a2i h ALA 87 N 0.11 1.51 0.00 1.67 0.00 0.21 -3.46 119.26 119.30 1a2i h ALA 87 Ca -0.01 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1a2i h ALA 87 Cb 0.61 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1a2i h ALA 87 CO 0.01 0.25 0.00 0.41 0.00 0.00 0.00 179.25 179.92 1a2i n GLY 88 N -0.80 2.02 2.45 0.00 0.00 0.10 0.15 105.19 109.11 1a2i n GLY 88 Ca -0.02 0.25 -0.30 0.00 0.00 0.00 0.00 46.02 45.95 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 8.70 6.19 -3.82 4.61 0.00 -1.26 -4.74 120.51 130.19 1a2i n ALA 89 Ca 0.00 -3.11 -0.29 0.00 0.00 0.00 0.00 53.44 50.03 1a2i n ALA 89 Cb 0.00 -1.89 -0.13 0.00 0.00 0.00 0.00 19.45 17.42 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 -0.41 3.99 0.17 0.00 2.15 0.40 -4.98 116.67 117.99 1a2i s ASP 90 Ca 0.53 -2.96 -0.24 0.00 0.43 0.00 0.00 52.55 50.31 1a2i s ASP 90 Cb 0.39 -1.34 0.06 0.00 -0.30 0.00 0.00 42.92 41.74 1a2i s ASP 90 CO -0.19 -0.22 1.58 0.00 -0.17 0.00 0.00 175.17 176.16 1a2i h ALA 91 N 6.42 -0.23 -0.77 3.66 0.00 -1.85 1.57 119.26 128.06 1a2i h ALA 91 Ca -0.01 0.12 0.07 0.00 0.00 0.00 0.00 54.91 55.09 1a2i h ALA 91 Cb 0.89 0.87 -0.09 0.00 0.00 0.00 0.00 17.79 19.45 1a2i h ALA 91 CO 0.59 -0.77 -0.46 0.00 0.00 0.00 0.00 179.25 178.62 1a2i n ALA 92 N -3.12 -0.49 0.05 0.00 0.00 -1.26 0.16 120.51 115.84 1a2i n ALA 92 Ca 0.02 0.66 -0.00 0.00 0.00 0.00 0.00 53.44 54.11 1a2i n ALA 92 Cb 0.35 -0.02 0.29 0.00 0.00 0.00 0.00 19.45 20.07 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 0.39 0.00 0.00 1.57 -1.47 0.13 116.57 117.19 1a2i h LYS 93 Ca 0.12 -0.11 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1a2i h LYS 93 Cb 0.32 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.58 1a2i h LYS 93 CO -0.73 0.54 0.00 1.17 -0.57 0.00 0.00 179.45 179.87 1a2i n LYS 94 N -4.21 0.00 0.00 3.15 4.81 0.52 0.27 118.16 122.70 1a2i n LYS 94 Ca 0.00 0.39 0.01 0.00 -0.87 0.00 0.00 58.31 57.84 1a2i n LYS 94 Cb 0.32 -1.50 -0.00 0.00 0.02 0.00 0.00 35.03 33.87 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 -1.50 2.95 0.00 1.64 4.81 0.24 -2.66 118.16 123.64 1a2i n LYS 95 Ca 0.02 -0.31 0.00 0.00 -0.87 0.00 0.00 58.31 57.15 1a2i n LYS 95 Cb 0.08 -0.81 0.00 0.00 0.02 0.00 0.00 35.03 34.31 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 -0.48 0.98 0.00 3.14 9.92 0.39 -3.96 116.55 126.53 1a2i n ASP 96 Ca 0.01 -0.99 0.00 0.00 -0.53 0.00 0.00 54.79 53.28 1a2i n ASP 96 Cb 0.05 0.05 0.00 0.00 -0.64 0.00 0.00 41.12 40.58 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 -0.03 0.11 -0.70 0.64 4.77 0.76 -3.29 117.00 119.25 1a2i n LEU 97 Ca 0.00 0.00 0.06 0.00 -0.03 0.00 0.00 56.01 56.04 1a2i n LEU 97 Cb 0.01 0.00 0.16 0.00 -2.33 0.00 0.00 43.42 41.26 1a2i n LEU 97 CO 0.00 -0.12 0.64 0.35 -1.33 0.00 0.00 177.39 176.93 1a2i n THR 98 N -2.82 0.96 -1.70 -5.08 -2.24 -1.21 -4.82 114.28 97.37 1a2i n THR 98 Ca 0.00 -0.98 -0.38 0.00 -2.27 0.00 0.00 64.05 60.42 1a2i n THR 98 Cb 0.35 0.53 0.05 0.00 -2.10 0.00 0.00 70.33 69.17 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 0.62 0.40 0.07 3.38 0.00 -1.09 -4.86 105.19 103.72 1a2i n GLY 99 Ca 0.13 -0.07 -0.06 0.00 0.00 0.00 0.00 46.02 46.01 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 -2.10 1.95 -0.82 0.00 2.20 -1.26 -4.57 119.74 115.14 1a2i s LYS 101 Ca -0.13 -1.02 -0.00 0.00 -0.36 0.00 0.00 55.97 54.45 1a2i s LYS 101 Cb 0.02 -2.03 0.00 0.00 -1.51 0.00 0.00 37.83 34.31 1a2i s LYS 101 CO 0.23 0.54 0.69 1.63 -0.36 0.00 0.00 175.35 178.08 1a2i n LYS 102 N 2.02 -4.56 -2.90 4.03 5.02 -1.16 -5.00 118.16 115.61 1a2i n LYS 102 Ca -0.17 0.58 -0.11 0.00 -2.02 0.00 0.00 58.31 56.60 1a2i n LYS 102 Cb 0.52 -4.81 -0.02 0.00 -0.02 0.00 0.00 35.03 30.69 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 -2.44 2.10 0.13 4.39 3.41 0.50 -4.83 113.62 116.88 1a2i n SER 103 Ca -0.19 -1.76 -0.01 0.00 -0.26 0.00 0.00 58.87 56.64 1a2i n SER 103 Cb 0.61 0.19 0.11 0.00 -0.26 0.00 0.00 64.21 64.86 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 -1.80 -3.34 116.57 117.54 1a2i h LYS 104 Ca -0.14 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.33 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 0.22 0.67 -0.18 0.00 -1.08 0.00 0.00 179.45 179.08 1a2i s HIS 106 N -1.64 3.58 0.00 0.00 3.76 -1.25 -4.57 115.29 115.16 1a2i s HIS 106 Ca -0.05 0.51 0.00 0.00 -0.15 0.00 0.00 55.06 55.37 1a2i s HIS 106 Cb 0.01 -1.94 0.00 0.00 1.11 0.00 0.00 32.58 31.76 1a2i s HIS 106 CO 0.08 0.72 0.26 0.39 -0.85 0.00 0.00 174.74 175.34