#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 -0.08 0.60 0.00 0.04 -1.26 -5.07 135.00 129.23 1a2i s PRO 2 Ca 0.00 -0.17 -0.02 0.00 0.04 0.00 0.00 61.00 60.85 1a2i s PRO 2 Cb 0.00 -1.74 0.04 0.00 0.04 0.00 0.00 34.50 32.84 1a2i s PRO 2 CO 0.00 -2.94 0.86 0.15 0.04 0.00 0.00 177.00 175.12 1a2i s LYS 3 N -5.61 2.46 0.68 4.56 1.02 -1.26 -5.06 119.74 116.54 1a2i s LYS 3 Ca 0.71 -0.54 -0.16 0.00 0.02 0.00 0.00 55.97 56.01 1a2i s LYS 3 Cb -0.08 -2.37 0.01 0.00 -0.52 0.00 0.00 37.83 34.88 1a2i s LYS 3 CO 0.54 -0.88 1.18 0.00 -0.92 0.00 0.00 175.35 175.27 1a2i s ALA 4 N -2.94 2.30 0.98 5.17 0.00 -1.26 -5.01 121.76 121.00 1a2i s ALA 4 Ca 0.58 0.82 -0.14 0.00 0.00 0.00 0.00 51.96 53.22 1a2i s ALA 4 Cb -0.10 -3.43 0.18 0.00 0.00 0.00 0.00 23.12 19.77 1a2i s ALA 4 CO 0.41 -1.56 1.17 -1.25 0.00 0.00 0.00 175.76 174.53 1a2i s PRO 5 N -3.82 0.56 0.86 0.00 0.04 -1.26 -5.01 135.00 126.37 1a2i s PRO 5 Ca 0.73 0.06 -0.11 0.00 0.04 0.00 0.00 61.00 61.73 1a2i s PRO 5 Cb -0.27 -1.79 0.11 0.00 0.04 0.00 0.00 34.50 32.59 1a2i s PRO 5 CO 0.41 -2.54 1.15 0.00 0.04 0.00 0.00 177.00 176.06 1a2i s ALA 6 N -3.36 1.71 0.72 8.56 0.00 -1.26 -4.84 121.76 123.29 1a2i s ALA 6 Ca 0.67 0.59 -0.11 0.00 0.00 0.00 0.00 51.96 53.11 1a2i s ALA 6 Cb -0.11 -3.43 0.02 0.00 0.00 0.00 0.00 23.12 19.60 1a2i s ALA 6 CO 0.54 -2.46 1.08 0.34 0.00 0.00 0.00 175.76 175.26 1a2i s ASP 7 N -2.69 5.24 0.00 0.00 2.15 -1.26 -4.21 116.67 115.90 1a2i s ASP 7 Ca 0.67 1.32 0.00 0.00 0.43 0.00 0.00 52.55 54.97 1a2i s ASP 7 Cb -0.23 -2.15 0.00 0.00 -0.30 0.00 0.00 42.92 40.24 1a2i s ASP 7 CO 0.56 -1.50 0.00 0.61 -0.17 0.00 0.00 175.17 174.67 1a2i n GLY 8 N -2.48 0.79 3.55 2.66 0.00 -1.25 -4.99 105.19 103.46 1a2i n GLY 8 Ca 0.07 -0.63 -0.39 0.00 0.00 0.00 0.00 46.02 45.07 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 3.24 -0.04 0.99 1.98 -1.04 -4.88 118.68 118.94 1a2i s LEU 9 Ca 0.00 -0.24 -0.02 0.00 -2.89 0.00 0.00 54.13 50.98 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 0.09 -0.75 -1.89 0.00 0.00 176.35 171.69 1a2i s LYS 10 N 6.31 3.15 -0.31 1.98 2.20 -1.26 -0.11 119.74 131.71 1a2i s LYS 10 Ca 0.52 -0.40 0.04 0.00 -0.36 0.00 0.00 55.97 55.77 1a2i s LYS 10 Cb -0.09 -2.93 0.08 0.00 -1.51 0.00 0.00 37.83 33.39 1a2i s LYS 10 CO 0.14 0.68 -0.01 0.00 -0.36 0.00 0.00 175.35 175.80 1a2i s MET 11 N -1.51 1.76 -1.01 4.03 0.23 0.50 -4.96 119.30 118.34 1a2i s MET 11 Ca 0.21 -1.66 -0.02 0.00 -1.03 0.00 0.00 55.69 53.19 1a2i s MET 11 Cb -0.12 -3.07 0.31 0.00 -1.53 0.00 0.00 34.83 30.42 1a2i s MET 11 CO 0.11 -0.80 1.55 -1.91 -2.03 0.00 0.00 175.02 171.94 1a2i n GLU 12 N 4.33 4.68 0.00 3.16 0.00 -1.26 -3.04 120.64 128.51 1a2i n GLU 12 Ca -0.03 -4.62 0.11 0.00 0.00 0.00 0.00 57.16 52.61 1a2i n GLU 12 Cb 0.42 -2.47 0.01 0.00 0.00 0.00 0.00 31.44 29.41 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 0.68 4.25 -2.43 4.31 0.00 -1.26 -4.96 120.51 121.10 1a2i n ALA 13 Ca 0.35 -0.50 -0.23 0.00 0.00 0.00 0.00 53.44 53.06 1a2i n ALA 13 Cb 0.31 -0.90 -0.09 0.00 0.00 0.00 0.00 19.45 18.77 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 -3.02 0.49 -0.38 0.00 -4.23 -1.26 -5.00 115.64 102.24 1a2i s THR 14 Ca 0.09 -2.00 0.21 0.00 -1.18 0.00 0.00 61.69 58.81 1a2i s THR 14 Cb 0.16 -2.44 0.22 0.00 1.34 0.00 0.00 72.50 71.78 1a2i s THR 14 CO 0.81 0.00 1.64 1.17 -0.54 0.00 0.00 174.62 177.70 1a2i n LYS 15 N -0.77 0.15 -3.99 3.99 0.00 -1.26 -4.01 118.16 112.27 1a2i n LYS 15 Ca -0.02 0.53 -0.31 0.00 0.00 0.00 0.00 58.31 58.51 1a2i n LYS 15 Cb 0.65 -1.89 -0.15 0.00 0.00 0.00 0.00 35.03 33.64 1a2i n LYS 15 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.40 176.75 1a2i s GLN 16 N -3.41 1.59 0.61 1.64 -1.52 -1.26 -5.10 119.66 112.20 1a2i s GLN 16 Ca 0.01 -1.98 -0.15 0.00 -1.95 0.00 0.00 55.36 51.29 1a2i s GLN 16 Cb 0.07 -3.25 -0.03 0.00 -0.22 0.00 0.00 33.01 29.58 1a2i s GLN 16 CO 0.27 -0.97 1.05 -1.25 -0.25 0.00 0.00 175.29 174.14 1a2i s PRO 17 N 0.74 3.30 0.01 2.91 0.04 -1.26 -4.84 135.00 135.92 1a2i s PRO 17 Ca 0.12 1.13 0.00 0.00 0.04 0.00 0.00 61.00 62.28 1a2i s PRO 17 Cb -0.20 -2.03 -0.01 0.00 0.04 0.00 0.00 34.50 32.29 1a2i s PRO 17 CO -0.07 -0.82 -0.02 0.08 0.04 0.00 0.00 177.00 176.22 1a2i s VAL 18 N -2.60 0.07 -0.24 -0.36 1.01 -1.17 -4.76 120.40 112.35 1a2i s VAL 18 Ca 0.62 -0.51 -0.04 0.00 0.00 0.00 0.00 61.98 62.05 1a2i s VAL 18 Cb -0.15 -0.16 0.00 0.00 0.00 0.00 0.00 36.38 36.08 1a2i s VAL 18 CO 0.40 -0.28 -0.02 -0.69 0.00 0.00 0.00 175.10 174.52 1a2i s VAL 19 N -0.81 3.39 0.07 2.92 1.01 -1.26 -0.37 120.40 125.36 1a2i s VAL 19 Ca -0.09 -0.66 0.03 0.00 0.00 0.00 0.00 61.98 61.26 1a2i s VAL 19 Cb -0.06 -2.64 -0.04 0.00 0.00 0.00 0.00 36.38 33.65 1a2i s VAL 19 CO -0.01 0.29 0.05 0.12 0.00 0.00 0.00 175.10 175.56 1a2i s PHE 20 N 1.45 3.14 -0.03 5.22 5.36 0.85 -4.88 117.98 129.09 1a2i s PHE 20 Ca 0.04 0.06 0.05 0.00 -0.96 0.00 0.00 56.93 56.11 1a2i s PHE 20 Cb -0.15 -1.61 -0.01 0.00 -0.34 0.00 0.00 43.02 40.91 1a2i s PHE 20 CO -0.02 0.51 -0.16 -0.80 -1.46 0.00 0.00 175.22 173.29 1a2i s ASN 21 N -2.29 1.97 0.01 6.13 -0.87 -1.26 -2.51 114.94 116.11 1a2i s ASN 21 Ca 0.28 -0.31 0.16 0.00 -1.57 0.00 0.00 52.86 51.41 1a2i s ASN 21 Cb -0.12 -0.37 -0.18 0.00 -0.02 0.00 0.00 41.25 40.56 1a2i s ASN 21 CO 0.20 0.17 0.70 1.41 -2.57 0.00 0.00 177.10 177.01 1a2i n HIS 22 N 2.90 0.86 1.21 2.20 8.25 -1.26 -3.65 115.22 125.72 1a2i n HIS 22 Ca -0.16 0.29 0.11 0.00 -0.26 0.00 0.00 57.72 57.70 1a2i n HIS 22 Cb 0.54 -1.08 0.60 0.00 1.12 0.00 0.00 29.99 31.17 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 -2.89 0.00 -0.09 0.41 7.64 -1.26 -2.50 113.62 114.93 1a2i n SER 23 Ca -0.14 -0.34 -0.09 0.00 1.01 0.00 0.00 58.87 59.31 1a2i n SER 23 Cb 0.91 -0.15 -0.13 0.00 -1.01 0.00 0.00 64.21 63.83 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 -1.15 1.20 -1.34 0.44 -1.04 -1.24 -4.38 114.28 106.76 1a2i n THR 24 Ca 0.13 -0.72 -0.27 0.00 -2.04 0.00 0.00 64.05 61.16 1a2i n THR 24 Cb 0.13 -0.60 0.13 0.00 -1.82 0.00 0.00 70.33 68.17 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 -2.69 2.93 -0.16 -1.42 8.25 -1.04 -4.54 115.22 116.55 1a2i n HIS 25 Ca -0.29 -2.36 -0.09 0.00 -0.26 0.00 0.00 57.72 54.71 1a2i n HIS 25 Cb 1.05 -1.09 -0.00 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 1.50 0.76 0.00 -0.41 1.57 -1.72 -1.19 116.57 117.08 1a2i h LYS 26 Ca 0.57 -0.20 0.00 0.00 -1.87 0.00 0.00 60.65 59.15 1a2i h LYS 26 Cb 1.79 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 34.01 1a2i h LYS 26 CO 1.23 0.77 0.00 -1.13 -0.57 0.00 0.00 179.45 179.75 1a2i n SER 27 N -4.46 0.00 -4.84 0.86 3.41 -1.26 -4.64 113.62 102.68 1a2i n SER 27 Ca 0.01 0.31 -0.38 0.00 -0.26 0.00 0.00 58.87 58.55 1a2i n SER 27 Cb 0.24 -0.40 -0.06 0.00 -0.26 0.00 0.00 64.21 63.73 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 -2.80 5.09 0.33 -3.33 1.01 -0.45 -5.06 120.40 115.19 1a2i s VAL 28 Ca 0.09 0.73 -0.28 0.00 0.00 0.00 0.00 61.98 62.53 1a2i s VAL 28 Cb 0.09 -3.67 -0.09 0.00 0.00 0.00 0.00 36.38 32.71 1a2i s VAL 28 CO 0.23 0.56 1.10 -0.54 0.00 0.00 0.00 175.10 176.45 1a2i s LYS 29 N -1.14 4.45 0.44 2.72 1.02 -1.26 -4.91 119.74 121.04 1a2i s LYS 29 Ca 0.23 1.74 0.13 0.00 0.02 0.00 0.00 55.97 58.09 1a2i s LYS 29 Cb -0.16 -2.96 0.96 0.00 -0.52 0.00 0.00 37.83 35.15 1a2i s LYS 29 CO 0.13 0.06 2.00 0.00 -0.92 0.00 0.00 175.35 176.61 1a2i n GLY 31 N -1.08 -1.08 0.08 0.00 0.00 -1.26 -0.14 105.19 101.70 1a2i n GLY 31 Ca -0.02 -0.14 -0.10 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 0.13 0.00 1.61 1.82 -1.08 -3.34 116.42 115.57 1a2i h ASP 32 Ca 0.00 -0.15 -0.14 0.00 -0.39 0.00 0.00 57.03 56.35 1a2i h ASP 32 Cb 0.17 -0.04 -0.02 0.00 0.68 0.00 0.00 39.33 40.11 1a2i h ASP 32 CO 0.00 1.12 -1.28 0.00 -1.61 0.00 0.00 179.24 177.47 1a2i n HIS 34 N -3.93 1.37 -1.31 0.00 8.25 0.80 -4.93 115.22 115.46 1a2i n HIS 34 Ca -0.21 -2.19 -0.40 0.00 -0.26 0.00 0.00 57.72 54.66 1a2i n HIS 34 Cb 0.53 -1.91 0.01 0.00 1.12 0.00 0.00 29.99 29.73 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 -2.14 -2.40 4.41 1.44 -1.25 -4.58 115.22 114.15 1a2i n HIS 35 Ca 0.55 0.53 -0.43 0.00 -2.01 0.00 0.00 57.72 56.36 1a2i n HIS 35 Cb 0.36 -1.78 -0.02 0.00 0.12 0.00 0.00 29.99 28.67 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 -1.18 4.05 -0.02 -1.40 0.04 -1.26 -4.82 135.00 130.41 1a2i s PRO 36 Ca 0.60 1.47 -0.01 0.00 0.04 0.00 0.00 61.00 63.10 1a2i s PRO 36 Cb -0.55 -3.84 -0.00 0.00 0.04 0.00 0.00 34.50 30.15 1a2i s PRO 36 CO 0.63 -0.94 -0.02 0.28 0.04 0.00 0.00 177.00 176.99 1a2i h VAL 37 N 5.76 0.00 -0.88 -0.36 2.07 -1.84 -3.39 116.25 117.61 1a2i h VAL 37 Ca -0.27 -0.16 -0.52 0.00 0.82 0.00 0.00 66.70 66.57 1a2i h VAL 37 Cb 1.10 0.00 -0.26 0.00 -1.52 0.00 0.00 31.29 30.61 1a2i h VAL 37 CO 1.00 0.00 0.67 -3.20 0.02 0.00 0.00 177.57 176.06 1a2i n ASN 38 N -2.56 5.40 0.00 0.57 5.15 -1.26 -4.78 115.26 117.79 1a2i n ASN 38 Ca -0.01 -3.51 0.00 0.00 -0.60 0.00 0.00 54.58 50.46 1a2i n ASN 38 Cb 0.03 -0.89 0.00 0.00 -0.53 0.00 0.00 39.78 38.39 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 -0.80 1.01 3.52 8.20 0.00 -1.26 -5.01 105.19 110.85 1a2i n GLY 39 Ca 0.54 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 46.27 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 -0.09 1.87 -0.89 1.61 -2.85 -1.26 -4.99 119.74 113.14 1a2i s LYS 40 Ca 0.00 -1.23 0.00 0.00 -1.00 0.00 0.00 55.97 53.75 1a2i s LYS 40 Cb 0.00 -2.12 0.30 0.00 -2.06 0.00 0.00 37.83 33.95 1a2i s LYS 40 CO 0.00 0.46 1.32 0.39 0.10 0.00 0.00 175.35 177.62 1a2i n GLU 41 N 0.50 4.09 -2.46 1.78 1.02 -1.26 -2.94 120.64 121.37 1a2i n GLU 41 Ca -0.14 -4.66 -0.42 0.00 -0.02 0.00 0.00 57.16 51.93 1a2i n GLU 41 Cb 0.54 -2.40 -0.03 0.00 -0.02 0.00 0.00 31.44 29.52 1a2i n GLU 41 CO 0.00 0.00 0.00 0.16 1.18 0.00 0.00 177.13 178.47 1a2i s ASP 42 N -2.10 7.13 -0.95 1.62 -4.77 -1.26 -4.95 116.67 111.40 1a2i s ASP 42 Ca 0.38 2.00 -0.24 0.00 -3.30 0.00 0.00 52.55 51.38 1a2i s ASP 42 Cb 0.14 -2.58 0.03 0.00 -1.09 0.00 0.00 42.92 39.42 1a2i s ASP 42 CO -0.01 -0.41 1.49 -0.31 0.70 0.00 0.00 175.17 176.63 1a2i s TYR 43 N 0.84 2.38 0.41 2.11 2.02 -1.26 -4.94 117.35 118.91 1a2i s TYR 43 Ca 0.57 -0.50 0.04 0.00 -0.37 0.00 0.00 57.07 56.80 1a2i s TYR 43 Cb -0.29 -4.60 -0.04 0.00 -0.40 0.00 0.00 41.96 36.64 1a2i s TYR 43 CO 0.30 -1.95 0.06 1.03 -1.57 0.00 0.00 175.55 173.42 1a2i s ARG 44 N 5.39 1.93 0.01 -0.62 0.52 -1.26 -5.12 118.95 119.81 1a2i s ARG 44 Ca 0.48 -2.16 -0.28 0.00 -0.52 0.00 0.00 55.73 53.25 1a2i s ARG 44 Cb -0.02 -1.10 -0.04 0.00 0.52 0.00 0.00 34.95 34.30 1a2i s ARG 44 CO -0.04 -0.30 0.88 0.15 0.02 0.00 0.00 175.30 176.01 1a2i s LYS 45 N -3.80 4.54 0.17 3.54 3.01 -1.26 -4.94 119.74 121.00 1a2i s LYS 45 Ca 0.24 1.24 -0.14 0.00 -1.01 0.00 0.00 55.97 56.30 1a2i s LYS 45 Cb 0.05 -3.43 0.11 0.00 -1.01 0.00 0.00 37.83 33.56 1a2i s LYS 45 CO 0.12 0.07 1.77 0.00 0.51 0.00 0.00 175.35 177.83 1a2i n GLY 47 N -1.24 2.98 3.76 0.00 0.00 -1.26 -2.66 105.19 106.76 1a2i n GLY 47 Ca 0.03 -1.11 -0.37 0.00 0.00 0.00 0.00 46.02 44.57 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 0.83 5.19 -0.26 2.61 2.01 -0.79 -4.90 115.64 120.33 1a2i s THR 48 Ca 0.60 0.77 -0.33 0.00 0.31 0.00 0.00 61.69 63.05 1a2i s THR 48 Cb 0.29 -3.72 -0.09 0.00 0.01 0.00 0.00 72.50 68.99 1a2i s THR 48 CO -0.00 0.42 2.15 0.00 -0.69 0.00 0.00 174.62 176.49 1a2i n ALA 49 N 3.12 1.28 0.00 7.40 0.00 -1.26 0.52 120.51 131.57 1a2i n ALA 49 Ca -0.11 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.27 1a2i n ALA 49 Cb 0.52 -2.67 0.00 0.00 0.00 0.00 0.00 19.45 17.30 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 5.91 1.99 0.00 0.00 0.00 -1.26 -4.98 105.19 106.85 1a2i n GLY 50 Ca 0.34 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.36 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 3.49 -3.39 0.00 8.25 -1.09 -4.74 115.22 117.75 1a2i n HIS 52 Ca 0.00 -3.62 -0.26 0.00 -0.26 0.00 0.00 57.72 53.58 1a2i n HIS 52 Cb 0.00 -1.05 -0.09 0.00 1.12 0.00 0.00 29.99 29.97 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 1.60 0.54 -0.07 0.41 2.03 -1.24 -4.41 116.55 115.42 1a2i n ASP 53 Ca 0.26 -2.68 -0.08 0.00 0.52 0.00 0.00 54.79 52.81 1a2i n ASP 53 Cb 0.37 -0.62 -0.10 0.00 -0.72 0.00 0.00 41.12 40.05 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 2.07 2.00 -3.27 1.67 2.88 -1.23 -4.86 113.62 112.87 1a2i n SER 54 Ca 0.26 -0.02 -0.22 0.00 -1.33 0.00 0.00 58.87 57.56 1a2i n SER 54 Cb 0.47 0.56 -0.01 0.00 -0.75 0.00 0.00 64.21 64.49 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 -2.60 -3.15 -0.08 -1.46 2.81 -1.26 -4.78 117.12 106.59 1a2i n MET 55 Ca -0.23 0.45 -0.08 0.00 -1.81 0.00 0.00 57.70 56.02 1a2i n MET 55 Cb 0.90 -5.13 -0.10 0.00 -0.71 0.00 0.00 33.22 28.18 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 -2.21 1.78 0.00 7.83 -0.08 -1.26 -4.98 116.55 117.63 1a2i n ASP 56 Ca -0.02 -0.02 0.00 0.00 -1.51 0.00 0.00 54.79 53.23 1a2i n ASP 56 Cb 0.54 0.56 0.00 0.00 2.34 0.00 0.00 41.12 44.56 1a2i n ASP 56 CO 0.00 0.00 0.00 1.17 0.12 0.00 0.00 177.20 178.49 1a2i n LYS 57 N -2.65 0.00 -2.36 -0.67 0.00 -1.26 -4.48 118.16 106.74 1a2i n LYS 57 Ca -0.25 0.00 -0.42 0.00 0.00 0.00 0.00 58.31 57.63 1a2i n LYS 57 Cb 0.93 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.96 1a2i n LYS 57 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 1a2i n LYS 58 N 0.00 3.87 0.00 1.64 4.81 -1.26 -4.05 118.16 123.17 1a2i n LYS 58 Ca 0.00 -3.64 0.00 0.00 -0.87 0.00 0.00 58.31 53.80 1a2i n LYS 58 Cb 0.00 -2.83 0.00 0.00 0.02 0.00 0.00 35.03 32.22 1a2i n LYS 58 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 1a2i n ASP 59 N 3.24 0.00 0.00 3.14 2.03 -1.26 -5.11 116.55 118.59 1a2i n ASP 59 Ca 0.41 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.72 1a2i n ASP 59 Cb 0.34 0.06 0.00 0.00 -0.72 0.00 0.00 41.12 40.80 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 -2.24 0.00 0.00 -0.67 4.01 -1.26 -4.84 118.16 113.16 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 0.43 -1.11 0.00 0.00 177.40 176.72 1a2i n SER 61 N 9.06 0.00 0.00 4.39 7.64 -1.26 -1.97 113.62 131.48 1a2i n SER 61 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1a2i n SER 61 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 1a2i n SER 61 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1a2i n ALA 62 N 0.68 0.00 0.28 -0.43 0.00 -1.26 -4.92 120.51 114.86 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 0.81 0.00 0.00 0.00 0.00 19.45 20.26 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 -5.47 0.00 1.79 -1.84 -3.41 116.57 107.64 1a2i h LYS 63 Ca 0.00 0.00 -0.21 0.00 -2.18 0.00 0.00 60.65 58.26 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 0.07 0.72 0.20 -1.08 0.00 0.00 179.45 179.36 1a2i s GLY 64 N -4.18 -0.64 0.26 3.86 0.00 -0.83 -3.56 107.32 102.22 1a2i s GLY 64 Ca -0.02 -0.48 -0.03 0.00 0.00 0.00 0.00 44.72 44.19 1a2i s GLY 64 CO 0.54 4.17 1.81 -1.82 0.00 0.00 0.00 173.10 177.81 1a2i h TYR 65 N 15.55 0.91 0.00 1.90 3.20 -1.79 0.51 116.97 137.26 1a2i h TYR 65 Ca -0.10 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.80 1a2i h TYR 65 Cb 1.11 -0.28 0.00 0.00 1.54 0.00 0.00 36.73 39.10 1a2i h TYR 65 CO 1.08 0.35 0.00 0.98 -1.64 0.00 0.00 178.16 178.93 1a2i n TYR 66 N -4.73 0.00 0.11 -3.82 4.19 -1.26 -2.33 117.16 109.32 1a2i n TYR 66 Ca 0.15 0.00 0.11 0.00 3.31 0.00 0.00 57.90 61.47 1a2i n TYR 66 Cb 0.31 -0.00 -0.16 0.00 0.49 0.00 0.00 39.34 39.98 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 -1.00 0.00 -0.14 2.98 -0.00 0.17 -3.84 115.22 113.39 1a2i n HIS 67 Ca 0.20 0.00 0.12 0.00 0.46 0.00 0.00 57.72 58.50 1a2i n HIS 67 Cb 0.09 -0.43 0.30 0.00 -0.12 0.00 0.00 29.99 29.83 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 -2.16 0.85 0.09 3.57 0.24 -0.79 -2.44 118.33 117.70 1a2i n VAL 68 Ca -0.03 -0.91 0.01 0.00 -2.04 0.00 0.00 64.34 61.37 1a2i n VAL 68 Cb 0.53 0.60 -0.02 0.00 -1.47 0.00 0.00 33.84 33.48 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 4.21 0.08 7.34 2.81 -1.20 -3.68 117.12 128.26 1a2i n MET 69 Ca 0.23 -0.01 0.00 0.00 -1.81 0.00 0.00 57.70 56.11 1a2i n MET 69 Cb 0.61 -0.77 0.00 0.00 -0.71 0.00 0.00 33.22 32.35 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 -1.23 -1.23 -1.37 2.03 8.25 -1.25 -2.82 115.22 117.60 1a2i n HIS 70 Ca 0.00 0.22 -0.52 0.00 -0.26 0.00 0.00 57.72 57.16 1a2i n HIS 70 Cb 0.05 0.38 -0.06 0.00 1.12 0.00 0.00 29.99 31.48 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 -3.18 -0.28 -0.11 0.41 -0.08 -1.02 -3.85 116.55 108.43 1a2i n ASP 71 Ca 0.00 1.07 -0.12 0.00 -1.51 0.00 0.00 54.79 54.23 1a2i n ASP 71 Cb 0.00 -0.86 -0.15 0.00 2.34 0.00 0.00 41.12 42.45 1a2i n ASP 71 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1a2i n LYS 72 N 1.28 0.71 -1.07 -0.67 4.01 -1.26 -4.51 118.16 116.65 1a2i n LYS 72 Ca 0.18 0.03 -0.37 0.00 -0.51 0.00 0.00 58.31 57.64 1a2i n LYS 72 Cb 0.11 -1.51 -0.04 0.00 -0.51 0.00 0.00 35.03 33.08 1a2i n LYS 72 CO 0.00 0.00 0.00 0.09 -1.11 0.00 0.00 177.40 176.38 1a2i n ASN 73 N -2.86 3.32 -4.24 4.39 3.02 -1.26 -4.80 115.26 112.84 1a2i n ASN 73 Ca -0.36 -2.59 -0.16 0.00 -0.03 0.00 0.00 54.58 51.44 1a2i n ASN 73 Cb 1.11 -1.15 -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 4.41 1.24 0.41 3.41 -4.23 -1.26 -5.02 115.64 114.60 1a2i s THR 74 Ca 0.52 -1.80 0.29 0.00 -1.18 0.00 0.00 61.69 59.51 1a2i s THR 74 Cb 0.13 -1.59 0.31 0.00 1.34 0.00 0.00 72.50 72.69 1a2i s THR 74 CO 0.06 -0.53 2.08 0.50 -0.54 0.00 0.00 174.62 176.19 1a2i h LYS 75 N 3.31 0.00 -6.42 3.99 3.64 -1.95 -3.43 116.57 115.71 1a2i h LYS 75 Ca -0.38 0.00 -0.63 0.00 -1.27 0.00 0.00 60.65 58.37 1a2i h LYS 75 Cb 1.19 0.00 -0.16 0.00 -0.41 0.00 0.00 32.23 32.86 1a2i h LYS 75 CO 0.55 0.11 -0.78 -0.06 -2.27 0.00 0.00 179.45 176.99 1a2i s PHE 76 N -4.16 2.36 0.11 1.91 0.08 -1.26 -5.09 117.98 111.93 1a2i s PHE 76 Ca -0.03 -0.32 -0.31 0.00 0.12 0.00 0.00 56.93 56.39 1a2i s PHE 76 Cb 0.13 -1.10 -0.09 0.00 -0.57 0.00 0.00 43.02 41.38 1a2i s PHE 76 CO 0.57 0.59 1.64 0.15 -0.10 0.00 0.00 175.22 178.08 1a2i s LYS 77 N -3.06 4.20 0.20 0.44 1.02 -1.26 -4.98 119.74 116.29 1a2i s LYS 77 Ca 0.25 2.38 0.03 0.00 0.02 0.00 0.00 55.97 58.65 1a2i s LYS 77 Cb -0.07 -3.42 -0.03 0.00 -0.52 0.00 0.00 37.83 33.79 1a2i s LYS 77 CO 0.13 -0.70 0.34 -1.54 -0.92 0.00 0.00 175.35 172.66 1a2i s SER 78 N 1.94 6.34 0.05 2.83 1.04 -1.26 -4.84 113.70 119.79 1a2i s SER 78 Ca 0.73 0.18 -0.11 0.00 0.48 0.00 0.00 55.95 57.23 1a2i s SER 78 Cb -0.42 -1.91 -0.03 0.00 0.10 0.00 0.00 66.02 63.75 1a2i s SER 78 CO 0.32 -0.02 1.19 0.00 0.98 0.00 0.00 173.24 175.71 1a2i h VAL 80 N -0.08 1.23 0.08 0.00 2.07 -1.72 0.09 116.25 117.91 1a2i h VAL 80 Ca 0.04 -0.78 0.02 0.00 0.82 0.00 0.00 66.70 66.80 1a2i h VAL 80 Cb 0.18 0.55 -0.05 0.00 -1.52 0.00 0.00 31.29 30.45 1a2i h VAL 80 CO -0.26 0.30 -0.53 1.23 0.02 0.00 0.00 177.57 178.33 1a2i h GLY 81 N 1.01 -1.15 0.94 2.17 0.00 -0.86 1.63 103.07 106.82 1a2i h GLY 81 Ca 0.20 0.65 -0.03 0.00 0.00 0.00 0.00 47.33 48.16 1a2i h GLY 81 CO -0.01 -0.25 0.15 0.00 0.00 0.00 0.00 176.54 176.43 1a2i h HIS 83 N 0.50 0.58 -0.85 0.00 3.86 -0.28 0.94 115.15 119.91 1a2i h HIS 83 Ca 0.13 0.03 0.08 0.00 -1.16 0.00 0.00 60.37 59.46 1a2i h HIS 83 Cb 0.21 -0.15 -0.07 0.00 1.06 0.00 0.00 27.41 28.47 1a2i h HIS 83 CO 0.00 0.14 0.51 0.28 0.86 0.00 0.00 177.93 179.72 1a2i h VAL 84 N 0.52 0.96 -0.03 2.45 2.07 0.29 1.73 116.25 124.24 1a2i h VAL 84 Ca 0.39 -0.30 -0.20 0.00 0.82 0.00 0.00 66.70 67.42 1a2i h VAL 84 Cb 0.53 0.01 -0.00 0.00 -1.52 0.00 0.00 31.29 30.30 1a2i h VAL 84 CO -0.35 0.16 -0.82 -0.33 0.02 0.00 0.00 177.57 176.25 1a2i h GLU 85 N 0.87 0.34 0.10 1.57 4.39 -0.32 -1.20 114.58 120.34 1a2i h GLU 85 Ca 0.39 -0.32 -0.00 0.00 0.34 0.00 0.00 59.36 59.77 1a2i h GLU 85 Cb 0.30 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.03 1a2i h GLU 85 CO -0.22 0.99 -0.05 0.28 -1.16 0.00 0.00 179.01 178.85 1a2i h VAL 86 N 0.21 1.13 0.00 3.13 2.07 0.22 -2.86 116.25 120.15 1a2i h VAL 86 Ca -0.05 -1.07 0.00 0.00 0.82 0.00 0.00 66.70 66.40 1a2i h VAL 86 Cb 1.42 1.78 0.00 0.00 -1.52 0.00 0.00 31.29 32.98 1a2i h VAL 86 CO 0.14 0.25 0.00 0.00 0.02 0.00 0.00 177.57 177.98 1a2i h ALA 87 N 0.14 1.00 -0.06 1.67 0.00 0.25 -3.45 119.26 118.80 1a2i h ALA 87 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1a2i h ALA 87 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.31 1a2i h ALA 87 CO 0.02 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.68 1a2i n GLY 88 N -0.57 2.08 3.03 0.00 0.00 -0.45 -1.81 105.19 107.45 1a2i n GLY 88 Ca -0.01 0.43 -0.37 0.00 0.00 0.00 0.00 46.02 46.07 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 9.36 4.10 -3.24 4.61 0.00 -1.26 -4.90 120.51 129.18 1a2i n ALA 89 Ca 0.00 -4.66 -0.03 0.00 0.00 0.00 0.00 53.44 48.74 1a2i n ALA 89 Cb 0.00 -1.78 -0.03 0.00 0.00 0.00 0.00 19.45 17.64 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 -0.57 -0.65 0.24 0.00 2.15 -0.75 -5.02 116.67 112.07 1a2i s ASP 90 Ca 0.30 -0.44 -0.08 0.00 0.43 0.00 0.00 52.55 52.77 1a2i s ASP 90 Cb -0.03 1.55 0.41 0.00 -0.30 0.00 0.00 42.92 44.56 1a2i s ASP 90 CO -0.07 -0.28 1.64 0.00 -0.17 0.00 0.00 175.17 176.28 1a2i h ALA 91 N 7.70 0.73 -0.37 3.66 0.00 -1.91 1.50 119.26 130.58 1a2i h ALA 91 Ca -0.01 0.24 0.04 0.00 0.00 0.00 0.00 54.91 55.18 1a2i h ALA 91 Cb 1.15 0.42 -0.06 0.00 0.00 0.00 0.00 17.79 19.30 1a2i h ALA 91 CO 0.18 -0.42 -0.38 0.00 0.00 0.00 0.00 179.25 178.63 1a2i h ALA 92 N 1.69 -0.56 -0.29 0.00 0.00 -1.96 1.18 119.26 119.32 1a2i h ALA 92 Ca 0.40 0.02 -0.07 0.00 0.00 0.00 0.00 54.91 55.26 1a2i h ALA 92 Cb 0.68 1.05 -0.02 0.00 0.00 0.00 0.00 17.79 19.51 1a2i h ALA 92 CO -0.66 -0.76 -0.10 0.87 0.00 0.00 0.00 179.25 178.61 1a2i h LYS 93 N -0.20 0.49 0.00 0.00 1.57 -1.47 0.33 116.57 117.29 1a2i h LYS 93 Ca 0.06 -0.13 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 1a2i h LYS 93 Cb 0.36 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.62 1a2i h LYS 93 CO -0.45 0.59 0.00 1.17 -0.57 0.00 0.00 179.45 180.19 1a2i n LYS 94 N -4.22 0.05 0.00 3.15 4.81 0.50 0.30 118.16 122.74 1a2i n LYS 94 Ca 0.01 0.28 0.00 0.00 -0.87 0.00 0.00 58.31 57.73 1a2i n LYS 94 Cb 0.30 -1.50 -0.00 0.00 0.02 0.00 0.00 35.03 33.85 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 -1.43 5.64 -0.01 1.64 4.81 0.37 -2.80 118.16 126.39 1a2i n LYS 95 Ca 0.03 -0.08 0.03 0.00 -0.87 0.00 0.00 58.31 57.42 1a2i n LYS 95 Cb 0.11 -0.60 -0.08 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 -0.85 2.52 -0.08 3.14 9.92 0.97 -3.56 116.55 128.61 1a2i n ASP 96 Ca 0.00 0.00 -0.16 0.00 -0.53 0.00 0.00 54.79 54.10 1a2i n ASP 96 Cb 0.01 1.34 -0.06 0.00 -0.64 0.00 0.00 41.12 41.77 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 -1.98 1.62 -1.03 0.64 4.77 0.88 -1.70 117.00 120.20 1a2i n LEU 97 Ca -0.05 0.13 0.08 0.00 -0.03 0.00 0.00 56.01 56.14 1a2i n LEU 97 Cb 0.40 -0.50 0.26 0.00 -2.33 0.00 0.00 43.42 41.24 1a2i n LEU 97 CO 0.22 0.45 0.72 0.35 -1.33 0.00 0.00 177.39 177.80 1a2i n THR 98 N -3.56 1.95 -2.05 -5.08 -2.24 -1.11 -4.81 114.28 97.38 1a2i n THR 98 Ca -0.32 -1.52 -0.37 0.00 -2.27 0.00 0.00 64.05 59.57 1a2i n THR 98 Cb 0.75 -0.02 0.02 0.00 -2.10 0.00 0.00 70.33 68.98 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 -1.45 2.79 -0.10 3.38 0.00 -1.12 -4.75 107.32 106.08 1a2i s GLY 99 Ca 0.40 1.06 -0.04 0.00 0.00 0.00 0.00 44.72 46.14 1a2i s GLY 99 CO 0.13 1.51 -0.08 0.00 0.00 0.00 0.00 173.10 174.66 1a2i s LYS 101 N -1.74 2.21 -0.51 0.00 2.20 -1.26 -4.52 119.74 116.12 1a2i s LYS 101 Ca -0.07 -0.92 -0.00 0.00 -0.36 0.00 0.00 55.97 54.62 1a2i s LYS 101 Cb 0.01 -2.08 0.00 0.00 -1.51 0.00 0.00 37.83 34.25 1a2i s LYS 101 CO 0.10 0.53 0.42 1.63 -0.36 0.00 0.00 175.35 177.67 1a2i n LYS 102 N 2.54 -2.80 -2.33 4.03 5.02 -1.07 -5.02 118.16 118.53 1a2i n LYS 102 Ca -0.16 0.36 -0.04 0.00 -2.02 0.00 0.00 58.31 56.45 1a2i n LYS 102 Cb 0.51 -3.92 -0.01 0.00 -0.02 0.00 0.00 35.03 31.60 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 -1.85 1.59 0.14 4.39 3.41 0.45 -4.83 113.62 116.93 1a2i n SER 103 Ca -0.12 -1.28 0.01 0.00 -0.26 0.00 0.00 58.87 57.22 1a2i n SER 103 Cb 0.57 0.09 0.16 0.00 -0.26 0.00 0.00 64.21 64.76 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 -1.58 -3.34 116.57 117.76 1a2i h LYS 104 Ca -0.05 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.42 1a2i h LYS 104 Cb 0.16 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.81 1a2i h LYS 104 CO 0.08 0.59 -0.19 0.00 -1.08 0.00 0.00 179.45 178.84 1a2i s HIS 106 N -1.61 3.45 -0.02 0.00 3.76 -1.25 -4.29 115.29 115.33 1a2i s HIS 106 Ca -0.06 0.56 0.00 0.00 -0.15 0.00 0.00 55.06 55.41 1a2i s HIS 106 Cb 0.01 -2.32 0.00 0.00 1.11 0.00 0.00 32.58 31.38 1a2i s HIS 106 CO 0.08 0.25 0.50 0.39 -0.85 0.00 0.00 174.74 175.11