#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a2i n PRO 2 N 0.00 -1.34 -2.60 0.00 -0.04 -1.26 -5.07 135.00 124.69 1a2i n PRO 2 Ca 0.00 -0.93 -0.22 0.00 -0.04 0.00 0.00 63.50 62.31 1a2i n PRO 2 Cb 0.00 -0.74 0.06 0.00 -0.04 0.00 0.00 33.50 32.78 1a2i n PRO 2 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1a2i s LYS 3 N -4.32 2.28 0.60 0.54 3.01 -1.26 -5.06 119.74 115.54 1a2i s LYS 3 Ca 0.36 -0.84 -0.19 0.00 -1.01 0.00 0.00 55.97 54.29 1a2i s LYS 3 Cb -0.02 -2.42 -0.03 0.00 -1.01 0.00 0.00 37.83 34.34 1a2i s LYS 3 CO 0.26 -0.95 1.22 0.00 0.51 0.00 0.00 175.35 176.39 1a2i s ALA 4 N -2.90 2.52 0.92 5.17 0.00 -1.26 -5.01 121.76 121.20 1a2i s ALA 4 Ca 0.60 1.03 -0.12 0.00 0.00 0.00 0.00 51.96 53.46 1a2i s ALA 4 Cb -0.09 -3.46 0.14 0.00 0.00 0.00 0.00 23.12 19.71 1a2i s ALA 4 CO 0.40 -1.22 1.14 -1.25 0.00 0.00 0.00 175.76 174.83 1a2i s PRO 5 N -3.35 1.09 0.64 0.00 0.04 -1.26 -4.99 135.00 127.17 1a2i s PRO 5 Ca 0.78 0.27 -0.17 0.00 0.04 0.00 0.00 61.00 61.91 1a2i s PRO 5 Cb -0.31 -1.83 -0.04 0.00 0.04 0.00 0.00 34.50 32.36 1a2i s PRO 5 CO 0.34 -2.23 0.90 0.00 0.04 0.00 0.00 177.00 176.05 1a2i n ALA 6 N -3.78 -0.15 -1.80 8.56 0.00 -1.26 -4.82 120.51 117.25 1a2i n ALA 6 Ca 0.07 -0.07 -0.34 0.00 0.00 0.00 0.00 53.44 53.11 1a2i n ALA 6 Cb 0.59 -2.07 -0.04 0.00 0.00 0.00 0.00 19.45 17.93 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 -1.37 6.51 0.00 0.00 1.11 -1.26 -4.17 116.67 117.50 1a2i s ASP 7 Ca 0.75 1.85 0.00 0.00 0.18 0.00 0.00 52.55 55.33 1a2i s ASP 7 Cb -0.39 -2.55 0.00 0.00 1.07 0.00 0.00 42.92 41.04 1a2i s ASP 7 CO 0.49 -0.66 0.00 0.61 1.18 0.00 0.00 175.17 176.78 1a2i n GLY 8 N -0.39 1.63 3.57 0.21 0.00 -1.25 -5.04 105.19 103.91 1a2i n GLY 8 Ca 0.09 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.69 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 3.38 0.01 0.99 1.98 -1.07 -4.88 118.68 119.09 1a2i s LEU 9 Ca 0.00 0.34 -0.01 0.00 -2.89 0.00 0.00 54.13 51.57 1a2i s LEU 9 Cb 0.00 -2.97 -0.04 0.00 0.66 0.00 0.00 46.19 43.84 1a2i s LEU 9 CO 0.00 -1.83 0.13 -0.75 -1.89 0.00 0.00 176.35 172.00 1a2i s LYS 10 N 5.80 3.21 -0.29 1.98 2.20 -1.26 -0.26 119.74 131.12 1a2i s LYS 10 Ca 0.56 -0.44 0.02 0.00 -0.36 0.00 0.00 55.97 55.75 1a2i s LYS 10 Cb -0.12 -2.94 0.08 0.00 -1.51 0.00 0.00 37.83 33.34 1a2i s LYS 10 CO 0.24 0.65 0.00 0.00 -0.36 0.00 0.00 175.35 175.88 1a2i s MET 11 N -1.93 1.48 -0.97 4.03 0.23 0.92 -4.97 119.30 118.09 1a2i s MET 11 Ca 0.26 -1.36 -0.01 0.00 -1.03 0.00 0.00 55.69 53.55 1a2i s MET 11 Cb -0.12 -2.73 0.30 0.00 -1.53 0.00 0.00 34.83 30.75 1a2i s MET 11 CO 0.17 -0.79 1.40 -1.91 -2.03 0.00 0.00 175.02 171.87 1a2i n GLU 12 N 4.53 4.28 0.00 3.16 0.00 -1.26 -2.72 120.64 128.63 1a2i n GLU 12 Ca -0.05 -4.62 0.11 0.00 0.00 0.00 0.00 57.16 52.60 1a2i n GLU 12 Cb 0.43 -2.44 -0.02 0.00 0.00 0.00 0.00 31.44 29.40 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 0.88 4.42 -2.38 4.31 0.00 -1.26 -4.96 120.51 121.52 1a2i n ALA 13 Ca 0.31 -0.53 -0.21 0.00 0.00 0.00 0.00 53.44 53.01 1a2i n ALA 13 Cb 0.33 -0.86 -0.08 0.00 0.00 0.00 0.00 19.45 18.83 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 -3.00 0.30 -0.29 0.00 -4.23 -1.26 -5.00 115.64 102.15 1a2i s THR 14 Ca 0.09 -2.00 0.23 0.00 -1.18 0.00 0.00 61.69 58.83 1a2i s THR 14 Cb 0.16 -2.45 0.23 0.00 1.34 0.00 0.00 72.50 71.79 1a2i s THR 14 CO 0.82 0.00 1.70 1.17 -0.54 0.00 0.00 174.62 177.77 1a2i n LYS 15 N -0.71 0.17 -3.99 3.99 4.81 -1.26 -3.96 118.16 117.21 1a2i n LYS 15 Ca 0.01 0.56 -0.31 0.00 -0.87 0.00 0.00 58.31 57.70 1a2i n LYS 15 Cb 0.64 -1.94 -0.15 0.00 0.02 0.00 0.00 35.03 33.61 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 -3.47 1.64 0.70 1.64 -1.52 -1.26 -5.10 119.66 112.28 1a2i s GLN 16 Ca 0.00 -2.08 -0.11 0.00 -1.95 0.00 0.00 55.36 51.22 1a2i s GLN 16 Cb 0.08 -3.26 0.01 0.00 -0.22 0.00 0.00 33.01 29.62 1a2i s GLN 16 CO 0.28 -0.99 1.06 -1.25 -0.25 0.00 0.00 175.29 174.14 1a2i s PRO 17 N 0.58 2.94 0.03 2.91 0.04 -1.25 -4.84 135.00 135.40 1a2i s PRO 17 Ca 0.13 0.96 -0.03 0.00 0.04 0.00 0.00 61.00 62.09 1a2i s PRO 17 Cb -0.21 -1.99 -0.02 0.00 0.04 0.00 0.00 34.50 32.32 1a2i s PRO 17 CO -0.06 -1.10 0.04 0.08 0.04 0.00 0.00 177.00 176.00 1a2i s VAL 18 N -3.04 0.13 -0.20 -0.36 1.01 -1.10 -4.84 120.40 111.99 1a2i s VAL 18 Ca 0.58 -1.04 0.01 0.00 0.00 0.00 0.00 61.98 61.54 1a2i s VAL 18 Cb -0.14 -0.64 0.03 0.00 0.00 0.00 0.00 36.38 35.63 1a2i s VAL 18 CO 0.55 -0.57 -0.17 -0.69 0.00 0.00 0.00 175.10 174.22 1a2i s VAL 19 N -2.10 2.16 -0.01 2.92 1.01 -1.26 -0.06 120.40 123.06 1a2i s VAL 19 Ca -0.10 -1.10 0.00 0.00 0.00 0.00 0.00 61.98 60.79 1a2i s VAL 19 Cb -0.05 -2.01 -0.04 0.00 0.00 0.00 0.00 36.38 34.29 1a2i s VAL 19 CO -0.03 0.38 0.04 0.12 0.00 0.00 0.00 175.10 175.62 1a2i s PHE 20 N 1.25 3.19 -0.09 5.22 5.36 0.64 -4.95 117.98 128.59 1a2i s PHE 20 Ca 0.01 0.15 0.04 0.00 -0.96 0.00 0.00 56.93 56.18 1a2i s PHE 20 Cb -0.15 -1.71 0.00 0.00 -0.34 0.00 0.00 43.02 40.82 1a2i s PHE 20 CO -0.10 0.51 -0.23 -0.80 -1.46 0.00 0.00 175.22 173.14 1a2i s ASN 21 N -1.61 2.93 0.19 6.13 -0.87 -1.26 -2.59 114.94 117.86 1a2i s ASN 21 Ca 0.21 -0.53 0.14 0.00 -1.57 0.00 0.00 52.86 51.11 1a2i s ASN 21 Cb -0.12 -1.32 -0.04 0.00 -0.02 0.00 0.00 41.25 39.75 1a2i s ASN 21 CO 0.12 0.15 1.27 0.45 -2.57 0.00 0.00 177.10 176.51 1a2i h HIS 22 N 6.72 0.00 0.00 2.20 3.86 -1.89 -3.10 115.15 122.94 1a2i h HIS 22 Ca -0.21 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.00 1a2i h HIS 22 Cb 1.23 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.70 1a2i h HIS 22 CO 0.47 0.64 0.00 -1.13 0.86 0.00 0.00 177.93 178.77 1a2i n SER 23 N -3.18 0.00 -0.09 2.45 3.41 -1.26 -2.55 113.62 112.39 1a2i n SER 23 Ca -0.01 -0.36 -0.10 0.00 -0.26 0.00 0.00 58.87 58.14 1a2i n SER 23 Cb 0.81 -0.15 -0.13 0.00 -0.26 0.00 0.00 64.21 64.47 1a2i n SER 23 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29 1a2i n THR 24 N -1.15 1.25 -1.40 6.66 -1.04 -1.17 -4.40 114.28 113.02 1a2i n THR 24 Ca 0.14 -0.71 -0.29 0.00 -2.04 0.00 0.00 64.05 61.15 1a2i n THR 24 Cb 0.13 -0.68 0.10 0.00 -1.82 0.00 0.00 70.33 68.06 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 -2.77 2.99 -0.14 -1.42 8.25 -1.06 -4.54 115.22 116.54 1a2i n HIS 25 Ca -0.32 -2.59 -0.12 0.00 -0.26 0.00 0.00 57.72 54.43 1a2i n HIS 25 Cb 1.05 -1.15 -0.01 0.00 1.12 0.00 0.00 29.99 31.00 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 1.74 0.96 0.00 -0.41 1.57 -1.72 -2.09 116.57 116.61 1a2i h LYS 26 Ca 0.56 -0.45 0.00 0.00 -1.87 0.00 0.00 60.65 58.89 1a2i h LYS 26 Cb 1.39 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.69 1a2i h LYS 26 CO 1.31 1.12 0.00 -1.13 -0.57 0.00 0.00 179.45 180.18 1a2i n SER 27 N -4.10 0.00 -4.84 0.86 3.41 -1.26 -4.69 113.62 103.00 1a2i n SER 27 Ca -0.01 0.42 -0.37 0.00 -0.26 0.00 0.00 58.87 58.65 1a2i n SER 27 Cb 0.50 -0.46 -0.06 0.00 -0.26 0.00 0.00 64.21 63.92 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 -2.93 4.94 0.19 -3.33 1.01 -0.79 -5.05 120.40 114.44 1a2i s VAL 28 Ca 0.10 0.83 -0.30 0.00 0.00 0.00 0.00 61.98 62.61 1a2i s VAL 28 Cb 0.11 -3.74 -0.08 0.00 0.00 0.00 0.00 36.38 32.67 1a2i s VAL 28 CO 0.30 0.42 1.18 -0.54 0.00 0.00 0.00 175.10 176.47 1a2i s LYS 29 N -1.50 4.51 0.54 2.72 1.02 -1.26 -4.89 119.74 120.88 1a2i s LYS 29 Ca 0.30 1.85 0.21 0.00 0.02 0.00 0.00 55.97 58.36 1a2i s LYS 29 Cb -0.16 -3.24 1.41 0.00 -0.52 0.00 0.00 37.83 35.32 1a2i s LYS 29 CO 0.17 -0.05 2.13 0.00 -0.92 0.00 0.00 175.35 176.68 1a2i n GLY 31 N -1.52 -1.16 0.10 0.00 0.00 -1.26 -0.57 105.19 100.78 1a2i n GLY 31 Ca 0.00 -0.16 -0.14 0.00 0.00 0.00 0.00 46.02 45.72 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 0.34 0.00 1.61 1.82 0.06 -3.32 116.42 116.93 1a2i h ASP 32 Ca 0.00 -0.36 -0.20 0.00 -0.39 0.00 0.00 57.03 56.09 1a2i h ASP 32 Cb 0.17 -0.11 -0.03 0.00 0.68 0.00 0.00 39.33 40.04 1a2i h ASP 32 CO 0.00 1.26 -1.54 0.00 -1.61 0.00 0.00 179.24 177.35 1a2i n HIS 34 N -4.07 1.36 -1.32 0.00 8.25 0.26 -4.93 115.22 114.77 1a2i n HIS 34 Ca -0.28 -2.21 -0.40 0.00 -0.26 0.00 0.00 57.72 54.57 1a2i n HIS 34 Cb 0.61 -1.94 0.01 0.00 1.12 0.00 0.00 29.99 29.80 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 3.40 -2.08 -2.47 4.41 1.44 -1.25 -4.59 115.22 114.09 1a2i n HIS 35 Ca 0.56 0.53 -0.42 0.00 -2.01 0.00 0.00 57.72 56.39 1a2i n HIS 35 Cb 0.38 -1.79 -0.03 0.00 0.12 0.00 0.00 29.99 28.68 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 -1.19 4.50 -0.24 -1.40 0.04 -1.26 -4.86 135.00 130.58 1a2i s PRO 36 Ca 0.60 1.73 0.01 0.00 0.04 0.00 0.00 61.00 63.39 1a2i s PRO 36 Cb -0.56 -3.33 0.05 0.00 0.04 0.00 0.00 34.50 30.70 1a2i s PRO 36 CO 0.63 -0.12 -0.11 0.08 0.04 0.00 0.00 177.00 177.51 1a2i s VAL 37 N 0.57 2.31 0.00 -0.36 1.01 -0.85 -4.51 120.40 118.57 1a2i s VAL 37 Ca 0.55 -1.37 0.00 0.00 0.00 0.00 0.00 61.98 61.15 1a2i s VAL 37 Cb -0.29 -2.25 0.00 0.00 0.00 0.00 0.00 36.38 33.84 1a2i s VAL 37 CO 0.31 0.12 0.00 -3.20 0.00 0.00 0.00 175.10 172.34 1a2i n ASN 38 N 4.52 0.00 0.00 3.32 5.15 -1.26 -2.84 115.26 124.15 1a2i n ASN 38 Ca -0.16 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.82 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 0.50 3.76 8.20 0.00 -1.26 -5.07 105.19 109.32 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 -0.94 3.12 -0.17 1.61 -2.85 -1.13 -5.05 119.74 114.33 1a2i s LYS 40 Ca 0.00 -0.37 -0.02 0.00 -1.00 0.00 0.00 55.97 54.59 1a2i s LYS 40 Cb 0.00 -2.91 -0.01 0.00 -2.06 0.00 0.00 37.83 32.85 1a2i s LYS 40 CO 0.00 0.70 -0.10 -2.00 0.10 0.00 0.00 175.35 174.05 1a2i s GLU 41 N -1.21 3.35 0.07 1.78 2.12 -1.26 -2.01 118.70 121.53 1a2i s GLU 41 Ca 0.17 -0.67 -0.10 0.00 0.36 0.00 0.00 54.97 54.73 1a2i s GLU 41 Cb -0.12 -2.79 0.00 0.00 0.26 0.00 0.00 34.13 31.49 1a2i s GLU 41 CO 0.07 0.00 0.22 0.16 -0.54 0.00 0.00 175.26 175.16 1a2i s ASP 42 N 0.91 0.04 -0.64 -1.70 -4.77 -1.26 -5.03 116.67 104.23 1a2i s ASP 42 Ca -0.02 -0.47 -0.17 0.00 -3.30 0.00 0.00 52.55 48.59 1a2i s ASP 42 Cb -0.15 0.33 0.13 0.00 -1.09 0.00 0.00 42.92 42.14 1a2i s ASP 42 CO -0.00 -0.65 0.67 -0.31 0.70 0.00 0.00 175.17 175.58 1a2i s TYR 43 N -3.20 3.22 0.31 2.11 2.02 -1.26 -4.92 117.35 115.63 1a2i s TYR 43 Ca -0.00 -1.28 0.03 0.00 -0.37 0.00 0.00 57.07 55.45 1a2i s TYR 43 Cb 0.02 -3.93 -0.06 0.00 -0.40 0.00 0.00 41.96 37.59 1a2i s TYR 43 CO -0.07 -1.16 0.08 1.03 -1.57 0.00 0.00 175.55 173.85 1a2i s ARG 44 N 1.89 1.61 0.13 -0.62 0.52 -1.26 -5.13 118.95 116.08 1a2i s ARG 44 Ca 0.11 -1.89 -0.30 0.00 -0.52 0.00 0.00 55.73 53.13 1a2i s ARG 44 Cb -0.23 -0.67 -0.06 0.00 0.52 0.00 0.00 34.95 34.51 1a2i s ARG 44 CO 0.02 -0.24 0.95 0.15 0.02 0.00 0.00 175.30 176.20 1a2i s LYS 45 N -3.92 4.72 0.10 3.54 3.01 -1.26 -4.95 119.74 120.97 1a2i s LYS 45 Ca 0.36 1.45 -0.22 0.00 -1.01 0.00 0.00 55.97 56.55 1a2i s LYS 45 Cb 0.08 -3.36 -0.13 0.00 -1.01 0.00 0.00 37.83 33.41 1a2i s LYS 45 CO 0.15 0.26 1.74 0.00 0.51 0.00 0.00 175.35 178.01 1a2i n GLY 47 N -1.11 2.96 3.77 0.00 0.00 -1.26 -2.79 105.19 106.75 1a2i n GLY 47 Ca -0.06 -1.07 -0.37 0.00 0.00 0.00 0.00 46.02 44.52 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 1.64 5.24 -0.39 2.61 2.01 -1.04 -4.92 115.64 120.79 1a2i s THR 48 Ca 0.57 0.65 -0.31 0.00 0.31 0.00 0.00 61.69 62.91 1a2i s THR 48 Cb 0.24 -3.66 -0.09 0.00 0.01 0.00 0.00 72.50 69.00 1a2i s THR 48 CO -0.01 0.45 2.29 0.00 -0.69 0.00 0.00 174.62 176.66 1a2i n ALA 49 N 3.00 1.18 0.00 7.40 0.00 -1.26 0.78 120.51 131.60 1a2i n ALA 49 Ca -0.12 -0.33 0.00 0.00 0.00 0.00 0.00 53.44 52.99 1a2i n ALA 49 Cb 0.52 -2.79 0.00 0.00 0.00 0.00 0.00 19.45 17.18 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 6.19 1.61 0.00 0.00 0.00 -1.26 -5.01 105.19 106.72 1a2i n GLY 50 Ca 0.39 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.41 1a2i n GLY 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a2i s HIS 52 N 0.92 4.22 -0.41 0.00 3.76 -1.12 -4.82 115.29 117.84 1a2i s HIS 52 Ca 0.00 -2.64 0.04 0.00 -0.15 0.00 0.00 55.06 52.31 1a2i s HIS 52 Cb 0.00 -3.82 0.17 0.00 1.11 0.00 0.00 32.58 30.03 1a2i s HIS 52 CO 0.00 -0.95 0.36 0.34 -0.85 0.00 0.00 174.74 173.64 1a2i s ASP 53 N 1.36 1.33 -0.07 1.40 2.15 -1.25 -4.43 116.67 117.17 1a2i s ASP 53 Ca 0.29 -2.79 0.07 0.00 0.43 0.00 0.00 52.55 50.56 1a2i s ASP 53 Cb -0.10 -0.18 -0.10 0.00 -0.30 0.00 0.00 42.92 42.23 1a2i s ASP 53 CO -0.08 -0.18 0.05 -0.24 -0.17 0.00 0.00 175.17 174.55 1a2i n SER 54 N 3.05 3.05 -3.43 -0.34 2.88 -1.21 -4.91 113.62 112.70 1a2i n SER 54 Ca 0.26 0.00 -0.22 0.00 -1.33 0.00 0.00 58.87 57.58 1a2i n SER 54 Cb 0.47 0.80 -0.02 0.00 -0.75 0.00 0.00 64.21 64.71 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 -2.22 -2.60 -0.07 -1.46 2.81 -1.26 -4.75 117.12 107.57 1a2i n MET 55 Ca -0.11 0.28 -0.10 0.00 -1.81 0.00 0.00 57.70 55.97 1a2i n MET 55 Cb 0.68 -4.91 -0.07 0.00 -0.71 0.00 0.00 33.22 28.20 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 -2.14 2.69 0.00 7.83 -0.08 -1.26 -4.99 116.55 118.61 1a2i n ASP 56 Ca 0.02 -0.07 0.00 0.00 -1.51 0.00 0.00 54.79 53.23 1a2i n ASP 56 Cb 0.51 -0.06 0.00 0.00 2.34 0.00 0.00 41.12 43.91 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 -2.86 0.00 -0.92 -0.67 0.00 -1.26 -4.49 118.16 107.96 1a2i n LYS 57 Ca -0.26 0.00 -0.26 0.00 0.00 0.00 0.00 58.31 57.80 1a2i n LYS 57 Cb 0.80 0.00 -0.04 0.00 0.00 0.00 0.00 35.03 35.80 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 2.52 -3.13 1.64 4.81 -1.26 -4.45 118.16 118.29 1a2i n LYS 58 Ca 0.00 -1.59 0.03 0.00 -0.87 0.00 0.00 58.31 55.88 1a2i n LYS 58 Cb 0.00 -2.48 -0.00 0.00 0.02 0.00 0.00 35.03 32.57 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 2.83 -1.32 -0.04 3.14 2.15 -1.26 -5.14 116.67 117.03 1a2i s ASP 59 Ca 0.51 -0.25 -0.20 0.00 0.43 0.00 0.00 52.55 53.04 1a2i s ASP 59 Cb 0.15 1.75 -0.05 0.00 -0.30 0.00 0.00 42.92 44.47 1a2i s ASP 59 CO -0.04 -0.19 0.56 -0.54 -0.17 0.00 0.00 175.17 174.78 1a2i s LYS 60 N 2.36 4.29 0.00 4.34 1.02 -1.26 -4.26 119.74 126.23 1a2i s LYS 60 Ca 0.15 0.64 0.00 0.00 0.02 0.00 0.00 55.97 56.78 1a2i s LYS 60 Cb -0.05 -3.36 0.00 0.00 -0.52 0.00 0.00 37.83 33.90 1a2i s LYS 60 CO -0.17 0.32 0.00 0.45 -0.92 0.00 0.00 175.35 175.04 1a2i n SER 61 N 2.95 -0.01 0.00 2.83 2.88 -1.26 -5.01 113.62 115.99 1a2i n SER 61 Ca -0.07 0.02 0.00 0.00 -1.33 0.00 0.00 58.87 57.49 1a2i n SER 61 Cb 0.51 0.07 0.00 0.00 -0.75 0.00 0.00 64.21 64.04 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 -1.64 0.00 0.72 -1.46 0.00 -1.26 -4.90 120.51 111.97 1a2i n ALA 62 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.52 1a2i n ALA 62 Cb 0.00 0.00 0.40 0.00 0.00 0.00 0.00 19.45 19.85 1a2i n ALA 62 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 1a2i n LYS 63 N -1.19 0.17 -2.38 0.00 2.85 -1.26 -4.49 118.16 111.86 1a2i n LYS 63 Ca 0.00 0.16 -0.36 0.00 -1.05 0.00 0.00 58.31 57.05 1a2i n LYS 63 Cb 0.00 -1.50 -0.04 0.00 -0.65 0.00 0.00 35.03 32.84 1a2i n LYS 63 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 177.40 177.55 1a2i s GLY 64 N -2.70 0.84 0.36 2.58 0.00 -1.26 -3.36 107.32 103.78 1a2i s GLY 64 Ca 0.13 -1.87 0.13 0.00 0.00 0.00 0.00 44.72 43.12 1a2i s GLY 64 CO 0.27 2.97 1.80 -1.82 0.00 0.00 0.00 173.10 176.31 1a2i h TYR 65 N 10.54 0.80 -0.01 1.90 3.20 -1.80 1.40 116.97 133.00 1a2i h TYR 65 Ca 0.10 0.03 0.00 0.00 3.14 0.00 0.00 58.73 62.00 1a2i h TYR 65 Cb 1.02 -0.24 0.00 0.00 1.54 0.00 0.00 36.73 39.05 1a2i h TYR 65 CO 1.24 0.16 0.00 0.98 -1.64 0.00 0.00 178.16 178.89 1a2i n TYR 66 N -4.65 0.00 0.79 -3.82 4.19 -1.26 -2.89 117.16 109.52 1a2i n TYR 66 Ca 0.23 -0.00 0.08 0.00 3.31 0.00 0.00 57.90 61.52 1a2i n TYR 66 Cb 0.69 0.00 -0.07 0.00 0.49 0.00 0.00 39.34 40.46 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 -0.58 0.00 -0.00 2.98 -0.00 0.47 -3.97 115.22 114.11 1a2i n HIS 67 Ca 0.22 0.00 0.09 0.00 0.46 0.00 0.00 57.72 58.49 1a2i n HIS 67 Cb 0.19 0.00 0.20 0.00 -0.12 0.00 0.00 29.99 30.26 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 -1.00 0.73 -0.04 3.57 0.24 -0.64 -2.98 118.33 118.21 1a2i n VAL 68 Ca 0.04 -0.86 0.00 0.00 -2.04 0.00 0.00 64.34 61.48 1a2i n VAL 68 Cb 0.30 0.74 0.00 0.00 -1.47 0.00 0.00 33.84 33.40 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 1.08 3.35 0.09 7.34 2.00 -1.24 -3.68 117.12 126.05 1a2i n MET 69 Ca 0.16 -0.19 0.00 0.00 0.00 0.00 0.00 57.70 57.67 1a2i n MET 69 Cb 0.51 -0.66 0.00 0.00 0.00 0.00 0.00 33.22 33.07 1a2i n MET 69 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 175.97 176.69 1a2i n HIS 70 N -0.53 -1.45 -1.40 2.03 -0.00 -1.25 -2.92 115.22 109.69 1a2i n HIS 70 Ca 0.00 0.26 -0.53 0.00 -0.00 0.00 0.00 57.72 57.45 1a2i n HIS 70 Cb 0.01 0.42 -0.06 0.00 -0.00 0.00 0.00 29.99 30.36 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 -3.25 -0.38 -0.01 0.41 -0.08 -1.16 -3.80 116.55 108.28 1a2i n ASP 71 Ca 0.00 1.10 0.07 0.00 -1.51 0.00 0.00 54.79 54.45 1a2i n ASP 71 Cb 0.00 -0.89 -0.13 0.00 2.34 0.00 0.00 41.12 42.44 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 0.58 -1.60 -0.67 4.01 -1.26 -4.35 118.16 116.14 1a2i n LYS 72 Ca 0.18 -0.14 -0.34 0.00 -0.51 0.00 0.00 58.31 57.50 1a2i n LYS 72 Cb 0.13 -1.40 -0.04 0.00 -0.51 0.00 0.00 35.03 33.21 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 -2.12 7.61 -4.53 4.39 4.13 -1.26 -4.84 115.26 118.64 1a2i n ASN 73 Ca -0.05 -2.93 -0.25 0.00 1.68 0.00 0.00 54.58 53.04 1a2i n ASN 73 Cb 0.48 -1.39 -0.09 0.00 -1.54 0.00 0.00 39.78 37.23 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 -0.25 2.84 0.42 3.41 -4.23 -1.26 -5.01 115.64 111.55 1a2i s THR 74 Ca 0.61 -2.10 0.24 0.00 -1.18 0.00 0.00 61.69 59.25 1a2i s THR 74 Cb 0.24 -2.47 0.26 0.00 1.34 0.00 0.00 72.50 71.87 1a2i s THR 74 CO -0.10 -0.31 2.04 0.50 -0.54 0.00 0.00 174.62 176.22 1a2i h LYS 75 N 2.39 0.00 -6.38 3.99 3.64 -1.93 -3.43 116.57 114.85 1a2i h LYS 75 Ca -0.43 0.00 -0.62 0.00 -1.27 0.00 0.00 60.65 58.33 1a2i h LYS 75 Cb 1.24 0.00 -0.15 0.00 -0.41 0.00 0.00 32.23 32.91 1a2i h LYS 75 CO 0.57 0.14 -0.75 -0.06 -2.27 0.00 0.00 179.45 177.08 1a2i s PHE 76 N -4.28 2.43 0.05 1.91 0.08 -1.26 -5.08 117.98 111.82 1a2i s PHE 76 Ca -0.03 -0.30 -0.30 0.00 0.12 0.00 0.00 56.93 56.42 1a2i s PHE 76 Cb 0.14 -1.13 -0.08 0.00 -0.57 0.00 0.00 43.02 41.37 1a2i s PHE 76 CO 0.61 0.59 1.80 0.15 -0.10 0.00 0.00 175.22 178.28 1a2i s LYS 77 N -3.14 4.16 0.28 0.44 1.02 -1.26 -4.98 119.74 116.26 1a2i s LYS 77 Ca 0.26 2.46 0.00 0.00 0.02 0.00 0.00 55.97 58.72 1a2i s LYS 77 Cb -0.07 -3.87 -0.04 0.00 -0.52 0.00 0.00 37.83 33.33 1a2i s LYS 77 CO 0.14 -0.86 0.47 -1.54 -0.92 0.00 0.00 175.35 172.64 1a2i s SER 78 N 3.36 6.34 0.04 2.83 1.04 -1.26 -4.82 113.70 121.23 1a2i s SER 78 Ca 0.80 0.40 -0.09 0.00 0.48 0.00 0.00 55.95 57.54 1a2i s SER 78 Cb -0.41 -2.01 -0.03 0.00 0.10 0.00 0.00 66.02 63.68 1a2i s SER 78 CO 0.36 -0.17 1.15 0.00 0.98 0.00 0.00 173.24 175.56 1a2i h VAL 80 N -0.09 1.22 0.22 0.00 2.07 -1.72 0.42 116.25 118.36 1a2i h VAL 80 Ca 0.02 -0.79 0.01 0.00 0.82 0.00 0.00 66.70 66.76 1a2i h VAL 80 Cb 0.16 0.71 -0.04 0.00 -1.52 0.00 0.00 31.29 30.59 1a2i h VAL 80 CO -0.18 0.29 -0.50 1.23 0.02 0.00 0.00 177.57 178.43 1a2i h GLY 81 N 0.94 -1.12 0.93 2.17 0.00 -1.07 1.56 103.07 106.48 1a2i h GLY 81 Ca 0.17 0.60 -0.03 0.00 0.00 0.00 0.00 47.33 48.07 1a2i h GLY 81 CO -0.00 -0.29 0.12 0.00 0.00 0.00 0.00 176.54 176.36 1a2i h HIS 83 N 0.44 0.53 -0.82 0.00 3.86 -0.41 0.54 115.15 119.29 1a2i h HIS 83 Ca 0.12 0.03 0.06 0.00 -1.16 0.00 0.00 60.37 59.42 1a2i h HIS 83 Cb 0.24 -0.13 -0.05 0.00 1.06 0.00 0.00 27.41 28.54 1a2i h HIS 83 CO 0.01 0.12 0.53 0.28 0.86 0.00 0.00 177.93 179.74 1a2i h VAL 84 N 0.49 1.05 -0.03 2.45 2.07 0.27 1.57 116.25 124.11 1a2i h VAL 84 Ca 0.37 -0.31 -0.19 0.00 0.82 0.00 0.00 66.70 67.39 1a2i h VAL 84 Cb 0.49 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 30.32 1a2i h VAL 84 CO -0.34 0.17 -0.79 -0.33 0.02 0.00 0.00 177.57 176.30 1a2i h GLU 85 N 0.91 0.28 0.10 1.57 4.39 -0.01 0.79 114.58 122.62 1a2i h GLU 85 Ca 0.35 -0.26 -0.01 0.00 0.34 0.00 0.00 59.36 59.78 1a2i h GLU 85 Cb 0.21 0.06 0.00 0.00 -0.10 0.00 0.00 28.75 28.93 1a2i h GLU 85 CO -0.12 0.94 -0.05 0.28 -1.16 0.00 0.00 179.01 178.89 1a2i h VAL 86 N 0.18 0.95 -0.49 3.13 2.07 0.16 -3.31 116.25 118.94 1a2i h VAL 86 Ca -0.04 -1.35 -0.12 0.00 0.82 0.00 0.00 66.70 66.02 1a2i h VAL 86 Cb 1.38 1.66 -0.02 0.00 -1.52 0.00 0.00 31.29 32.79 1a2i h VAL 86 CO 0.13 0.27 -0.16 0.00 0.02 0.00 0.00 177.57 177.82 1a2i h ALA 87 N -0.30 0.77 0.00 1.67 0.00 0.21 -3.46 119.26 118.15 1a2i h ALA 87 Ca -0.01 -0.37 0.00 0.00 0.00 0.00 0.00 54.91 54.53 1a2i h ALA 87 Cb 0.55 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.16 1a2i h ALA 87 CO 0.02 0.66 0.00 0.41 0.00 0.00 0.00 179.25 180.35 1a2i n GLY 88 N -0.22 2.31 2.73 0.00 0.00 0.28 -0.95 105.19 109.33 1a2i n GLY 88 Ca 0.01 0.09 -0.37 0.00 0.00 0.00 0.00 46.02 45.75 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 7.29 5.66 0.23 4.61 0.00 -1.26 -4.46 120.51 132.58 1a2i n ALA 89 Ca 0.00 -4.64 0.04 0.00 0.00 0.00 0.00 53.44 48.83 1a2i n ALA 89 Cb 0.00 -1.78 -0.05 0.00 0.00 0.00 0.00 19.45 17.62 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 -0.07 1.35 -1.55 0.00 2.03 -0.13 -5.11 116.55 113.07 1a2i n ASP 90 Ca 0.42 -0.44 0.08 0.00 0.52 0.00 0.00 54.79 55.36 1a2i n ASP 90 Cb 0.30 1.13 -0.04 0.00 -0.72 0.00 0.00 41.12 41.78 1a2i n ASP 90 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1a2i n ALA 91 N -1.39 -2.80 0.00 -1.67 0.00 -1.26 -4.63 120.51 108.76 1a2i n ALA 91 Ca 0.00 0.69 0.00 0.00 0.00 0.00 0.00 53.44 54.14 1a2i n ALA 91 Cb 0.15 -1.54 0.00 0.00 0.00 0.00 0.00 19.45 18.06 1a2i n ALA 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1a2i n ALA 92 N -3.40 0.00 -0.05 0.00 0.00 -1.26 -4.36 120.51 111.44 1a2i n ALA 92 Ca -0.04 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.30 1a2i n ALA 92 Cb 0.58 0.00 0.05 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 0.72 0.00 0.00 1.57 -1.90 -0.26 116.57 116.69 1a2i h LYS 93 Ca 0.00 -0.38 0.00 0.00 -1.87 0.00 0.00 60.65 58.40 1a2i h LYS 93 Cb 0.00 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.33 1a2i h LYS 93 CO 0.00 1.00 0.00 1.63 -0.57 0.00 0.00 179.45 181.51 1a2i n LYS 94 N -4.03 0.05 0.00 3.15 4.76 -1.26 0.29 118.16 121.12 1a2i n LYS 94 Ca -0.02 0.45 0.04 0.00 -2.87 0.00 0.00 58.31 55.91 1a2i n LYS 94 Cb 0.55 -1.64 -0.04 0.00 -1.84 0.00 0.00 35.03 32.06 1a2i n LYS 94 CO 0.00 0.00 0.00 1.17 -1.37 0.00 0.00 177.40 177.20 1a2i n LYS 95 N -1.75 3.65 -0.00 1.97 4.81 -0.76 -2.25 118.16 123.83 1a2i n LYS 95 Ca 0.01 -0.15 0.01 0.00 -0.87 0.00 0.00 58.31 57.31 1a2i n LYS 95 Cb 0.08 -0.94 0.01 0.00 0.02 0.00 0.00 35.03 34.20 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 -0.95 1.29 0.00 3.14 9.92 0.67 -3.80 116.55 126.81 1a2i n ASP 96 Ca 0.02 -1.20 0.00 0.00 -0.53 0.00 0.00 54.79 53.09 1a2i n ASP 96 Cb 0.15 -0.01 0.00 0.00 -0.64 0.00 0.00 41.12 40.62 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 0.06 0.94 -0.29 0.64 4.77 0.84 -2.90 117.00 121.06 1a2i n LEU 97 Ca 0.01 0.00 0.04 0.00 -0.03 0.00 0.00 56.01 56.04 1a2i n LEU 97 Cb 0.08 0.00 0.10 0.00 -2.33 0.00 0.00 43.42 41.27 1a2i n LEU 97 CO 0.01 0.07 0.57 0.35 -1.33 0.00 0.00 177.39 177.07 1a2i n THR 98 N -2.54 1.32 -1.61 -5.08 -2.24 -1.19 -4.78 114.28 98.17 1a2i n THR 98 Ca 0.00 -1.34 -0.35 0.00 -2.27 0.00 0.00 64.05 60.09 1a2i n THR 98 Cb 0.34 0.27 0.07 0.00 -2.10 0.00 0.00 70.33 68.92 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 -1.46 2.44 -0.16 3.38 0.00 -0.95 -4.84 107.32 105.73 1a2i s GLY 99 Ca 0.17 0.90 -0.13 0.00 0.00 0.00 0.00 44.72 45.66 1a2i s GLY 99 CO 0.06 1.30 -0.06 0.00 0.00 0.00 0.00 173.10 174.39 1a2i s LYS 101 N -2.28 2.28 -0.16 0.00 2.36 -1.26 -4.62 119.74 116.06 1a2i s LYS 101 Ca -0.19 -0.76 -0.00 0.00 -2.55 0.00 0.00 55.97 52.46 1a2i s LYS 101 Cb 0.03 -1.91 0.00 0.00 -1.05 0.00 0.00 37.83 34.91 1a2i s LYS 101 CO 0.34 0.28 0.14 1.63 1.55 0.00 0.00 175.35 179.28 1a2i n LYS 102 N 3.15 -0.92 -3.03 4.03 4.01 -1.11 -5.02 118.16 119.28 1a2i n LYS 102 Ca -0.18 0.11 -0.12 0.00 -0.51 0.00 0.00 58.31 57.60 1a2i n LYS 102 Cb 0.52 -2.93 -0.03 0.00 -0.51 0.00 0.00 35.03 32.09 1a2i n LYS 102 CO 0.00 0.00 0.00 -1.13 -1.11 0.00 0.00 177.40 175.16 1a2i n SER 103 N -0.41 2.49 0.10 4.39 3.41 0.44 -4.76 113.62 119.28 1a2i n SER 103 Ca -0.02 -1.86 -0.04 0.00 -0.26 0.00 0.00 58.87 56.69 1a2i n SER 103 Cb 0.52 0.15 0.07 0.00 -0.26 0.00 0.00 64.21 64.68 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 0.05 0.00 4.33 1.79 -1.78 -3.35 116.57 117.62 1a2i h LYS 104 Ca -0.16 -0.05 0.00 0.00 -2.18 0.00 0.00 60.65 58.26 1a2i h LYS 104 Cb 0.49 0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.15 1a2i h LYS 104 CO 0.27 0.78 -0.10 0.00 -1.08 0.00 0.00 179.45 179.32 1a2i s HIS 106 N -1.49 3.45 -2.23 0.00 3.76 -1.25 -4.60 115.29 112.93 1a2i s HIS 106 Ca -0.03 0.38 0.18 0.00 -0.15 0.00 0.00 55.06 55.44 1a2i s HIS 106 Cb 0.00 -2.10 0.14 0.00 1.11 0.00 0.00 32.58 31.73 1a2i s HIS 106 CO 0.04 0.40 1.07 0.39 -0.85 0.00 0.00 174.74 175.79