#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2b3i s SER 2 N 0.00 -0.53 0.43 0.00 0.01 -1.26 -4.16 113.70 108.19 2b3i s SER 2 Ca 0.00 0.26 0.03 0.00 1.31 0.00 0.00 55.95 57.55 2b3i s SER 2 Cb 0.00 0.53 -0.03 0.00 0.21 0.00 0.00 66.02 66.74 2b3i s SER 2 CO 0.00 -0.76 0.09 0.68 0.41 0.00 0.00 173.24 173.65 2b3i s VAL 3 N -2.52 0.84 -0.00 3.43 -7.23 -0.75 -5.00 120.40 109.17 2b3i s VAL 3 Ca -0.05 -2.00 -0.05 0.00 -1.81 0.00 0.00 61.98 58.07 2b3i s VAL 3 Cb -0.01 -2.34 -0.00 0.00 0.56 0.00 0.00 36.38 34.59 2b3i s VAL 3 CO -0.02 0.00 0.09 0.00 -0.31 0.00 0.00 175.10 174.86 2b3i s GLN 4 N -3.77 0.38 -0.30 4.82 -2.07 -1.26 -0.37 119.66 117.09 2b3i s GLN 4 Ca 0.20 -0.35 -0.03 0.00 -1.82 0.00 0.00 55.36 53.35 2b3i s GLN 4 Cb 0.03 0.16 0.04 0.00 -1.09 0.00 0.00 33.01 32.15 2b3i s GLN 4 CO 0.11 -0.08 0.02 0.42 -1.32 0.00 0.00 175.29 174.44 2b3i s ILE 5 N -1.15 3.19 -0.13 3.63 -1.09 0.51 -4.42 121.20 121.74 2b3i s ILE 5 Ca -0.12 -1.24 -0.19 0.00 -2.23 0.00 0.00 60.65 56.87 2b3i s ILE 5 Cb -0.07 -2.79 -0.04 0.00 -1.58 0.00 0.00 42.46 37.98 2b3i s ILE 5 CO 0.01 -0.07 0.51 -0.54 -1.23 0.00 0.00 174.94 173.62 2b3i s LYS 6 N 1.31 4.32 -0.56 2.79 1.02 0.50 -0.06 119.74 129.05 2b3i s LYS 6 Ca -0.03 0.49 -0.14 0.00 0.02 0.00 0.00 55.97 56.31 2b3i s LYS 6 Cb -0.19 -3.46 0.14 0.00 -0.52 0.00 0.00 37.83 33.80 2b3i s LYS 6 CO -0.00 0.09 0.50 -1.64 -0.92 0.00 0.00 175.35 173.38 2b3i s MET 7 N 0.84 2.96 0.00 1.68 -1.94 0.25 0.40 119.30 123.48 2b3i s MET 7 Ca 0.27 -1.83 0.00 0.00 -1.71 0.00 0.00 55.69 52.42 2b3i s MET 7 Cb -0.15 -4.23 0.00 0.00 2.01 0.00 0.00 34.83 32.45 2b3i s MET 7 CO 0.11 -1.30 0.00 0.41 -0.01 0.00 0.00 175.02 174.23 2b3i n GLY 8 N 4.99 3.24 3.56 -0.03 0.00 0.42 -0.69 105.19 116.69 2b3i n GLY 8 Ca -0.09 -1.76 -0.26 0.00 0.00 0.00 0.00 46.02 43.91 2b3i n GLY 8 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2b3i s THR 9 N -2.04 3.11 -0.07 2.61 -4.23 0.18 -4.62 115.64 110.57 2b3i s THR 9 Ca 0.00 -1.80 0.25 0.00 -1.18 0.00 0.00 61.69 58.96 2b3i s THR 9 Cb 0.00 -2.57 0.25 0.00 1.34 0.00 0.00 72.50 71.52 2b3i s THR 9 CO 0.00 -0.18 1.77 -0.78 -0.54 0.00 0.00 174.62 174.89 2b3i h ASP 10 N 2.69 0.00 -0.52 3.99 1.82 -1.98 -1.51 116.42 120.90 2b3i h ASP 10 Ca -0.46 0.00 -0.35 0.00 -0.39 0.00 0.00 57.03 55.83 2b3i h ASP 10 Cb 1.22 0.00 -0.15 0.00 0.68 0.00 0.00 39.33 41.08 2b3i h ASP 10 CO 0.55 0.00 0.46 1.17 -1.61 0.00 0.00 179.24 179.81 2b3i n LYS 11 N -2.38 1.88 -2.24 0.28 4.81 -1.26 -4.79 118.16 114.45 2b3i n LYS 11 Ca -0.02 -1.72 -0.00 0.00 -0.87 0.00 0.00 58.31 55.70 2b3i n LYS 11 Cb 0.04 -1.67 -0.00 0.00 0.02 0.00 0.00 35.03 33.42 2b3i n LYS 11 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 2b3i n TYR 12 N 0.25 -1.82 -3.61 5.64 4.02 -0.58 -4.84 117.16 116.21 2b3i n TYR 12 Ca 0.33 0.00 -0.40 0.00 -0.01 0.00 0.00 57.90 57.82 2b3i n TYR 12 Cb 0.58 -1.03 -0.11 0.00 -0.02 0.00 0.00 39.34 38.76 2b3i n TYR 12 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 2b3i s ALA 13 N -1.84 3.30 -0.98 -0.72 0.00 -1.18 -4.93 121.76 115.41 2b3i s ALA 13 Ca 0.00 -1.53 -0.24 0.00 0.00 0.00 0.00 51.96 50.19 2b3i s ALA 13 Cb 0.00 -2.51 0.00 0.00 0.00 0.00 0.00 23.12 20.61 2b3i s ALA 13 CO 0.00 -1.12 1.70 -1.25 0.00 0.00 0.00 175.76 175.09 2b3i s PRO 14 N 1.60 3.10 0.21 0.00 0.04 -1.26 0.47 135.00 139.17 2b3i s PRO 14 Ca 0.04 -0.78 -0.01 0.00 0.04 0.00 0.00 61.00 60.29 2b3i s PRO 14 Cb -0.18 -5.23 -0.04 0.00 0.04 0.00 0.00 34.50 29.09 2b3i s PRO 14 CO 0.07 -2.79 0.16 -1.17 0.04 0.00 0.00 177.00 173.31 2b3i s LEU 15 N 7.44 1.16 -0.17 -3.56 0.20 -1.26 -4.22 118.68 118.27 2b3i s LEU 15 Ca 0.58 -1.40 -0.16 0.00 0.69 0.00 0.00 54.13 53.84 2b3i s LEU 15 Cb -0.03 0.46 -0.04 0.00 -0.43 0.00 0.00 46.19 46.15 2b3i s LEU 15 CO -0.05 -0.87 0.41 -0.31 -0.29 0.00 0.00 176.35 175.24 2b3i s TYR 16 N -4.09 3.43 -0.05 5.38 2.02 -1.26 0.16 117.35 122.93 2b3i s TYR 16 Ca 0.38 0.70 0.02 0.00 -0.37 0.00 0.00 57.07 57.80 2b3i s TYR 16 Cb 0.06 -2.51 0.02 0.00 -0.40 0.00 0.00 41.96 39.13 2b3i s TYR 16 CO 0.13 0.08 -0.09 -2.00 -1.57 0.00 0.00 175.55 172.10 2b3i s GLU 17 N 1.00 1.26 0.52 -0.62 2.12 0.16 -2.05 118.70 121.09 2b3i s GLU 17 Ca 0.21 -0.28 -0.19 0.00 0.36 0.00 0.00 54.97 55.08 2b3i s GLU 17 Cb -0.15 -1.11 -0.07 0.00 0.26 0.00 0.00 34.13 33.06 2b3i s GLU 17 CO 0.08 -0.00 1.04 -1.25 -0.54 0.00 0.00 175.26 174.59 2b3i s PRO 18 N 0.70 3.64 0.32 4.30 0.04 -1.26 0.19 135.00 142.92 2b3i s PRO 18 Ca -0.12 1.29 0.09 0.00 0.04 0.00 0.00 61.00 62.29 2b3i s PRO 18 Cb -0.14 -2.08 0.84 0.00 0.04 0.00 0.00 34.50 33.16 2b3i s PRO 18 CO 0.02 -0.55 1.75 -0.22 0.04 0.00 0.00 177.00 178.04 2b3i h LYS 19 N 1.14 0.62 -6.11 4.56 3.64 -1.76 -3.41 116.57 115.26 2b3i h LYS 19 Ca -0.48 -0.04 -0.55 0.00 -1.27 0.00 0.00 60.65 58.31 2b3i h LYS 19 Cb 1.22 -0.14 -0.20 0.00 -0.41 0.00 0.00 32.23 32.70 2b3i h LYS 19 CO 0.59 0.41 -0.81 0.00 -2.27 0.00 0.00 179.45 177.37 2b3i s ALA 20 N -5.79 1.92 -0.05 5.00 0.00 -1.26 -2.19 121.76 119.38 2b3i s ALA 20 Ca -0.11 -1.36 -0.07 0.00 0.00 0.00 0.00 51.96 50.43 2b3i s ALA 20 Cb 0.26 -0.23 0.01 0.00 0.00 0.00 0.00 23.12 23.17 2b3i s ALA 20 CO 0.80 0.32 0.17 -1.17 0.00 0.00 0.00 175.76 175.88 2b3i s LEU 21 N -2.22 1.37 0.02 0.00 2.96 -0.50 -4.92 118.68 115.39 2b3i s LEU 21 Ca 0.11 0.20 0.05 0.00 -0.22 0.00 0.00 54.13 54.27 2b3i s LEU 21 Cb -0.08 0.64 -0.02 0.00 0.50 0.00 0.00 46.19 47.23 2b3i s LEU 21 CO 0.05 -0.15 -0.14 -0.55 -1.32 0.00 0.00 176.35 174.24 2b3i s SER 22 N -0.32 1.67 0.21 3.68 0.15 -1.26 -0.14 113.70 117.69 2b3i s SER 22 Ca -0.04 -0.36 -0.05 0.00 0.70 0.00 0.00 55.95 56.19 2b3i s SER 22 Cb -0.03 -0.14 0.02 0.00 -1.71 0.00 0.00 66.02 64.16 2b3i s SER 22 CO 0.01 0.10 0.37 2.30 1.20 0.00 0.00 173.24 177.22 2b3i n ILE 23 N 2.28 0.00 -4.59 6.45 -5.35 0.51 -4.85 119.36 113.81 2b3i n ILE 23 Ca -0.16 -0.75 -0.27 0.00 -0.27 0.00 0.00 62.75 61.29 2b3i n ILE 23 Cb 0.55 0.59 -0.11 0.00 -1.74 0.00 0.00 39.64 38.93 2b3i n ILE 23 CO 0.00 0.00 0.00 -0.94 -1.76 0.00 0.00 176.55 173.85 2b3i s SER 24 N -2.20 3.69 -0.42 7.28 1.04 -1.26 0.19 113.70 122.03 2b3i s SER 24 Ca 0.12 -1.35 -0.27 0.00 0.48 0.00 0.00 55.95 54.93 2b3i s SER 24 Cb -0.02 -0.36 -0.03 0.00 0.10 0.00 0.00 66.02 65.71 2b3i s SER 24 CO 0.09 -0.44 1.95 0.00 0.98 0.00 0.00 173.24 175.82 2b3i s ALA 25 N -2.76 2.47 0.00 5.32 0.00 -1.26 -1.16 121.76 124.37 2b3i s ALA 25 Ca 0.35 0.01 0.00 0.00 0.00 0.00 0.00 51.96 52.32 2b3i s ALA 25 Cb 0.09 -4.15 0.00 0.00 0.00 0.00 0.00 23.12 19.06 2b3i s ALA 25 CO 0.17 -3.28 0.00 0.41 0.00 0.00 0.00 175.76 173.07 2b3i n GLY 26 N 5.62 1.11 3.92 0.00 0.00 -1.07 -4.96 105.19 109.81 2b3i n GLY 26 Ca 0.25 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.98 2b3i n GLY 26 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2b3i s ASP 27 N -1.17 3.93 0.13 1.61 1.11 -0.31 -4.85 116.67 117.13 2b3i s ASP 27 Ca 0.00 0.46 0.07 0.00 0.18 0.00 0.00 52.55 53.27 2b3i s ASP 27 Cb 0.00 -0.77 -0.04 0.00 1.07 0.00 0.00 42.92 43.18 2b3i s ASP 27 CO 0.00 -2.23 -0.17 -0.89 1.18 0.00 0.00 175.17 173.07 2b3i s THR 28 N -3.65 1.57 -0.28 -1.27 2.01 -1.26 -1.83 115.64 110.92 2b3i s THR 28 Ca 0.67 -1.76 -0.01 0.00 0.31 0.00 0.00 61.69 60.90 2b3i s THR 28 Cb -0.08 -1.64 0.09 0.00 0.01 0.00 0.00 72.50 70.88 2b3i s THR 28 CO 0.50 -0.32 0.07 -0.69 -0.69 0.00 0.00 174.62 173.49 2b3i s VAL 29 N -1.94 0.91 0.87 3.82 1.01 -0.19 -1.81 120.40 123.07 2b3i s VAL 29 Ca 0.11 -1.27 -0.12 0.00 0.00 0.00 0.00 61.98 60.70 2b3i s VAL 29 Cb -0.06 -1.60 0.12 0.00 0.00 0.00 0.00 36.38 34.84 2b3i s VAL 29 CO 0.05 -0.55 1.16 -0.70 0.00 0.00 0.00 175.10 175.06 2b3i s GLU 30 N 1.62 1.46 -0.15 2.72 2.12 0.50 -3.09 118.70 123.89 2b3i s GLU 30 Ca 0.07 0.18 -0.05 0.00 0.36 0.00 0.00 54.97 55.53 2b3i s GLU 30 Cb -0.17 -1.89 0.07 0.00 0.26 0.00 0.00 34.13 32.40 2b3i s GLU 30 CO -0.20 -1.96 0.27 -0.06 -0.54 0.00 0.00 175.26 172.77 2b3i s PHE 31 N -3.43 -0.45 0.15 5.30 0.40 -0.63 0.19 117.98 119.51 2b3i s PHE 31 Ca 0.63 0.91 0.10 0.00 -0.60 0.00 0.00 56.93 57.97 2b3i s PHE 31 Cb -0.13 -0.05 -0.04 0.00 0.51 0.00 0.00 43.02 43.31 2b3i s PHE 31 CO 0.51 -0.41 -0.23 0.54 0.70 0.00 0.00 175.22 176.33 2b3i s VAL 32 N 2.43 2.08 -0.28 -0.44 0.11 0.91 -1.34 120.40 123.87 2b3i s VAL 32 Ca 0.02 -1.82 -0.16 0.00 -2.93 0.00 0.00 61.98 57.09 2b3i s VAL 32 Cb -0.13 -1.91 -0.03 0.00 -1.53 0.00 0.00 36.38 32.79 2b3i s VAL 32 CO -0.10 -0.08 0.42 -0.32 -3.33 0.00 0.00 175.10 171.69 2b3i s MET 33 N -2.34 3.97 -0.03 1.54 1.75 -1.26 -0.59 119.30 122.33 2b3i s MET 33 Ca 0.15 0.06 -0.02 0.00 -1.25 0.00 0.00 55.69 54.62 2b3i s MET 33 Cb -0.09 -3.68 -0.01 0.00 2.84 0.00 0.00 34.83 33.89 2b3i s MET 33 CO 0.07 -0.34 0.16 -0.91 -0.65 0.00 0.00 175.02 173.35 2b3i h ASN 34 N 8.18 -0.06 -0.32 1.11 4.21 -1.17 -3.46 115.58 124.07 2b3i h ASN 34 Ca -0.31 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.21 2b3i h ASN 34 Cb 1.15 0.02 0.00 0.00 -1.12 0.00 0.00 38.32 38.37 2b3i h ASN 34 CO 0.67 0.14 0.00 2.29 -1.29 0.00 0.00 177.43 179.24 2b3i n LYS 35 N -3.22 0.00 -3.92 0.81 2.85 -1.13 -5.00 118.16 108.54 2b3i n LYS 35 Ca -0.01 0.00 -0.33 0.00 -1.05 0.00 0.00 58.31 56.92 2b3i n LYS 35 Cb 0.03 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.41 2b3i n LYS 35 CO 0.00 0.00 0.00 1.55 -0.05 0.00 0.00 177.40 178.90 2b3i n VAL 36 N 0.00 -3.78 -2.17 0.58 3.14 -1.26 -4.55 118.33 110.28 2b3i n VAL 36 Ca 0.00 -0.69 -0.04 0.00 -2.96 0.00 0.00 64.34 60.64 2b3i n VAL 36 Cb 0.00 -3.01 0.02 0.00 -1.06 0.00 0.00 33.84 29.79 2b3i n VAL 36 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2b3i n GLY 37 N -1.97 0.51 0.00 7.55 0.00 -1.26 -4.85 105.19 105.18 2b3i n GLY 37 Ca -0.19 -1.93 0.00 0.00 0.00 0.00 0.00 46.02 43.90 2b3i n GLY 37 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2b3i n PRO 38 N -1.37 -0.35 -1.87 1.61 -0.04 -1.26 -5.14 135.00 126.59 2b3i n PRO 38 Ca 0.03 0.00 -0.01 0.00 -0.04 0.00 0.00 63.50 63.48 2b3i n PRO 38 Cb 0.11 0.00 -0.00 0.00 -0.04 0.00 0.00 33.50 33.57 2b3i n PRO 38 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 2b3i n HIS 39 N -2.05 -0.33 0.00 0.54 8.25 -1.26 -4.90 115.22 115.47 2b3i n HIS 39 Ca 0.00 -0.16 0.00 0.00 -0.26 0.00 0.00 57.72 57.30 2b3i n HIS 39 Cb 0.00 0.03 0.00 0.00 1.12 0.00 0.00 29.99 31.14 2b3i n HIS 39 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 2b3i n ASN 40 N -2.40 0.00 -4.31 0.41 0.23 -1.26 -3.04 115.26 104.89 2b3i n ASN 40 Ca 0.00 0.00 -0.38 0.00 -0.53 0.00 0.00 54.58 53.67 2b3i n ASN 40 Cb 0.04 0.00 -0.12 0.00 -2.08 0.00 0.00 39.78 37.62 2b3i n ASN 40 CO 0.00 0.00 0.00 -0.69 -0.93 0.00 0.00 177.26 175.64 2b3i s VAL 41 N -2.00 4.00 -0.52 3.53 1.01 -1.17 -4.70 120.40 120.54 2b3i s VAL 41 Ca 0.00 -0.96 0.07 0.00 0.00 0.00 0.00 61.98 61.09 2b3i s VAL 41 Cb 0.00 -3.20 0.25 0.00 0.00 0.00 0.00 36.38 33.43 2b3i s VAL 41 CO 0.00 -0.12 0.65 -0.38 0.00 0.00 0.00 175.10 175.25 2b3i n ILE 42 N 4.86 1.00 -0.95 2.22 2.08 -1.19 0.18 119.36 127.56 2b3i n ILE 42 Ca -0.13 -4.69 -0.33 0.00 0.56 0.00 0.00 62.75 58.16 2b3i n ILE 42 Cb 0.46 -1.98 0.03 0.00 -0.75 0.00 0.00 39.64 37.40 2b3i n ILE 42 CO 0.00 0.00 0.00 0.49 0.56 0.00 0.00 176.55 177.60 2b3i n PHE 43 N 1.05 -4.24 -0.11 1.39 3.72 -1.26 -3.18 117.46 114.83 2b3i n PHE 43 Ca 0.26 0.06 -0.24 0.00 -0.05 0.00 0.00 57.45 57.48 2b3i n PHE 43 Cb 0.47 -1.33 -0.11 0.00 -0.94 0.00 0.00 39.48 37.56 2b3i n PHE 43 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 2b3i n ASP 44 N 2.94 1.91 0.00 4.37 2.03 0.26 -4.70 116.55 123.36 2b3i n ASP 44 Ca 0.00 0.37 0.00 0.00 0.52 0.00 0.00 54.79 55.68 2b3i n ASP 44 Cb 0.48 -0.91 0.00 0.00 -0.72 0.00 0.00 41.12 39.98 2b3i n ASP 44 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 2b3i n LYS 45 N -4.29 0.00 -4.25 -0.67 5.02 -1.18 -4.89 118.16 107.90 2b3i n LYS 45 Ca -0.38 0.00 -0.15 0.00 -2.02 0.00 0.00 58.31 55.76 2b3i n LYS 45 Cb 0.77 0.00 -0.10 0.00 -0.02 0.00 0.00 35.03 35.68 2b3i n LYS 45 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 2b3i s VAL 46 N -1.93 1.21 0.70 -0.18 -7.23 -1.26 -3.56 120.40 108.14 2b3i s VAL 46 Ca 0.00 -2.01 -0.11 0.00 -1.81 0.00 0.00 61.98 58.06 2b3i s VAL 46 Cb 0.00 -1.79 0.01 0.00 0.56 0.00 0.00 36.38 35.16 2b3i s VAL 46 CO 0.00 -0.69 1.06 -2.16 -0.31 0.00 0.00 175.10 173.00 2b3i s PRO 47 N -3.56 2.86 0.09 4.82 0.04 -1.26 -4.80 135.00 133.20 2b3i s PRO 47 Ca 0.15 0.92 -0.33 0.00 0.04 0.00 0.00 61.00 61.79 2b3i s PRO 47 Cb 0.01 -1.98 -0.18 0.00 0.04 0.00 0.00 34.50 32.39 2b3i s PRO 47 CO 0.01 -1.14 0.77 0.00 0.04 0.00 0.00 177.00 176.68 2b3i n ALA 48 N -3.16 -3.19 0.00 8.56 0.00 -1.26 -3.42 120.51 118.05 2b3i n ALA 48 Ca 0.07 0.50 0.00 0.00 0.00 0.00 0.00 53.44 54.02 2b3i n ALA 48 Cb 0.54 -1.63 0.00 0.00 0.00 0.00 0.00 19.45 18.36 2b3i n ALA 48 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2b3i n GLY 49 N 1.68 3.11 0.87 0.00 0.00 -1.26 -4.93 105.19 104.65 2b3i n GLY 49 Ca 0.18 -0.59 -0.05 0.00 0.00 0.00 0.00 46.02 45.56 2b3i n GLY 49 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2b3i n GLU 50 N 0.00 1.09 -3.58 1.61 0.00 -1.22 -4.89 120.64 113.64 2b3i n GLU 50 Ca 0.00 -0.73 -0.27 0.00 0.00 0.00 0.00 57.16 56.15 2b3i n GLU 50 Cb 0.00 0.01 -0.11 0.00 0.00 0.00 0.00 31.44 31.34 2b3i n GLU 50 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.13 177.58 2b3i n SER 51 N -2.46 1.19 -0.05 4.31 2.88 -1.26 -4.93 113.62 113.29 2b3i n SER 51 Ca 0.02 -2.79 -0.08 0.00 -1.33 0.00 0.00 58.87 54.70 2b3i n SER 51 Cb 0.14 -0.65 -0.02 0.00 -0.75 0.00 0.00 64.21 62.93 2b3i n SER 51 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2b3i h ALA 52 N 5.35 0.12 0.00 -1.46 0.00 -1.93 -2.27 119.26 119.07 2b3i h ALA 52 Ca 0.21 0.09 -0.18 0.00 0.00 0.00 0.00 54.91 55.03 2b3i h ALA 52 Cb 0.83 0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.80 2b3i h ALA 52 CO 0.54 -0.50 0.17 -0.35 0.00 0.00 0.00 179.25 179.11 2b3i n PRO 53 N -5.25 1.63 0.00 0.00 -0.04 -1.26 -2.71 135.00 127.37 2b3i n PRO 53 Ca -0.01 -0.86 0.00 0.00 -0.04 0.00 0.00 63.50 62.59 2b3i n PRO 53 Cb 0.17 -1.95 0.00 0.00 -0.04 0.00 0.00 33.50 31.68 2b3i n PRO 53 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2b3i n ALA 54 N 2.76 0.07 0.18 0.55 0.00 -0.89 -4.90 120.51 118.28 2b3i n ALA 54 Ca 0.35 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.82 2b3i n ALA 54 Cb 0.64 0.00 0.33 0.00 0.00 0.00 0.00 19.45 20.42 2b3i n ALA 54 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 2b3i h LEU 55 N 0.00 0.00 -8.38 0.00 3.38 -1.25 -3.41 115.31 105.65 2b3i h LEU 55 Ca 0.00 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.72 2b3i h LEU 55 Cb 0.00 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.73 2b3i h LEU 55 CO 0.00 0.42 0.95 -1.54 0.09 0.00 0.00 178.44 178.36 2b3i n SER 56 N -3.78 1.56 -4.62 -0.43 3.41 -1.15 -4.87 113.62 103.74 2b3i n SER 56 Ca -0.01 -0.91 -0.42 0.00 -0.26 0.00 0.00 58.87 57.27 2b3i n SER 56 Cb 0.49 -1.47 -0.04 0.00 -0.26 0.00 0.00 64.21 62.93 2b3i n SER 56 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 2b3i s ASN 57 N 10.23 6.77 -0.30 4.04 3.84 0.13 -4.83 114.94 134.81 2b3i s ASN 57 Ca 1.02 0.79 0.00 0.00 0.21 0.00 0.00 52.86 54.89 2b3i s ASN 57 Cb -0.30 -2.46 0.28 0.00 -0.55 0.00 0.00 41.25 38.21 2b3i s ASN 57 CO 0.23 -0.74 1.78 1.07 -2.79 0.00 0.00 177.10 176.65 2b3i n THR 58 N 5.70 2.54 -3.15 -5.21 5.66 -1.26 -3.03 114.28 115.54 2b3i n THR 58 Ca 0.07 -1.42 -0.44 0.00 -3.05 0.00 0.00 64.05 59.22 2b3i n THR 58 Cb 0.48 -1.07 0.01 0.00 -1.55 0.00 0.00 70.33 68.20 2b3i n THR 58 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 2b3i n LYS 59 N -0.01 4.05 -1.48 1.09 4.81 -1.26 -4.99 118.16 120.37 2b3i n LYS 59 Ca 0.32 -4.49 -0.44 0.00 -0.87 0.00 0.00 58.31 52.83 2b3i n LYS 59 Cb 0.81 -2.54 -0.09 0.00 0.02 0.00 0.00 35.03 33.24 2b3i n LYS 59 CO 0.00 0.00 0.00 1.47 1.17 0.00 0.00 177.40 180.04 2b3i n LEU 60 N 2.00 1.53 -4.58 3.14 -0.00 -1.26 -4.83 117.00 112.99 2b3i n LEU 60 Ca 0.25 0.07 -0.43 0.00 -0.00 0.00 0.00 56.01 55.90 2b3i n LEU 60 Cb 0.36 -1.23 -0.03 0.00 -0.00 0.00 0.00 43.42 42.52 2b3i n LEU 60 CO 0.61 -0.99 1.00 0.00 -0.00 0.00 0.00 177.39 178.01 2b3i s ALA 61 N 9.30 3.09 -0.04 1.47 0.00 -1.17 -4.88 121.76 129.54 2b3i s ALA 61 Ca 1.15 -0.72 -0.25 0.00 0.00 0.00 0.00 51.96 52.14 2b3i s ALA 61 Cb -0.81 -3.92 -0.21 0.00 0.00 0.00 0.00 23.12 18.18 2b3i s ALA 61 CO 0.43 -2.42 1.17 0.82 0.00 0.00 0.00 175.76 175.75 2b3i h ILE 62 N 6.17 1.47 -3.02 0.00 1.08 -1.89 -3.36 117.51 117.96 2b3i h ILE 62 Ca -0.24 -1.47 -0.57 0.00 -0.39 0.00 0.00 64.86 62.19 2b3i h ILE 62 Cb 1.06 2.41 -0.04 0.00 -3.07 0.00 0.00 36.82 37.18 2b3i h ILE 62 CO 1.14 0.39 1.05 0.00 -0.69 0.00 0.00 178.15 180.04 2b3i s ALA 63 N -3.78 3.27 0.22 1.87 0.00 -1.26 -4.91 121.76 117.17 2b3i s ALA 63 Ca -0.16 0.19 -0.30 0.00 0.00 0.00 0.00 51.96 51.69 2b3i s ALA 63 Cb 0.01 -3.83 -0.08 0.00 0.00 0.00 0.00 23.12 19.21 2b3i s ALA 63 CO 0.70 -1.96 1.10 -1.25 0.00 0.00 0.00 175.76 174.35 2b3i s PRO 64 N 4.51 4.61 0.00 0.00 0.04 -1.26 -4.89 135.00 138.01 2b3i s PRO 64 Ca 0.63 1.76 0.00 0.00 0.04 0.00 0.00 61.00 63.42 2b3i s PRO 64 Cb -0.19 -3.24 0.00 0.00 0.04 0.00 0.00 34.50 31.11 2b3i s PRO 64 CO 0.27 0.13 0.00 0.41 0.04 0.00 0.00 177.00 177.85 2b3i n GLY 65 N 1.73 -0.97 2.83 0.56 0.00 -1.26 -5.06 105.19 103.02 2b3i n GLY 65 Ca 0.01 0.40 -0.00 0.00 0.00 0.00 0.00 46.02 46.43 2b3i n GLY 65 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2b3i n SER 66 N 0.00 -7.71 0.00 1.61 7.64 -1.26 -4.89 113.62 109.01 2b3i n SER 66 Ca 0.00 1.19 0.00 0.00 1.01 0.00 0.00 58.87 61.07 2b3i n SER 66 Cb 0.00 -4.46 0.00 0.00 -1.01 0.00 0.00 64.21 58.74 2b3i n SER 66 CO 0.00 0.00 0.00 0.49 -3.01 0.00 0.00 175.04 172.52 2b3i n PHE 67 N 0.84 0.00 -3.81 1.43 3.72 -0.45 -4.93 117.46 114.26 2b3i n PHE 67 Ca 0.00 0.00 -0.01 0.00 -0.05 0.00 0.00 57.45 57.39 2b3i n PHE 67 Cb 0.12 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.67 2b3i n PHE 67 CO 0.00 0.00 0.00 1.52 -0.05 0.00 0.00 176.76 178.23 2b3i s TYR 68 N -0.67 -0.01 0.25 1.38 -0.85 -1.18 -5.03 117.35 111.24 2b3i s TYR 68 Ca 0.00 -0.25 0.11 0.00 -0.52 0.00 0.00 57.07 56.41 2b3i s TYR 68 Cb 0.00 0.63 -0.05 0.00 0.38 0.00 0.00 41.96 42.92 2b3i s TYR 68 CO 0.00 -0.63 -0.20 -1.12 -1.52 0.00 0.00 175.55 172.08 2b3i s SER 69 N -3.27 3.38 -0.12 -0.18 0.01 -1.26 -1.61 113.70 110.65 2b3i s SER 69 Ca 0.19 -1.00 -0.09 0.00 1.31 0.00 0.00 55.95 56.36 2b3i s SER 69 Cb -0.00 -0.26 0.04 0.00 0.21 0.00 0.00 66.02 66.00 2b3i s SER 69 CO 0.01 0.02 0.31 0.68 0.41 0.00 0.00 173.24 174.67 2b3i s VAL 70 N -2.45 -0.01 -0.26 3.43 -7.23 -1.18 -4.99 120.40 107.72 2b3i s VAL 70 Ca 0.27 0.05 -0.14 0.00 -1.81 0.00 0.00 61.98 60.35 2b3i s VAL 70 Cb -0.05 -0.45 -0.04 0.00 0.56 0.00 0.00 36.38 36.40 2b3i s VAL 70 CO 0.13 0.02 0.33 -0.89 -0.31 0.00 0.00 175.10 174.38 2b3i s THR 71 N 0.60 5.21 0.64 5.32 2.01 -1.26 -1.02 115.64 127.14 2b3i s THR 71 Ca -0.04 0.50 -0.00 0.00 0.31 0.00 0.00 61.69 62.46 2b3i s THR 71 Cb -0.05 -3.66 0.08 0.00 0.01 0.00 0.00 72.50 68.88 2b3i s THR 71 CO -0.04 0.20 0.89 -0.76 -0.69 0.00 0.00 174.62 174.23 2b3i s LEU 72 N 1.83 3.10 0.29 4.42 2.01 -0.76 -4.99 118.68 124.58 2b3i s LEU 72 Ca 0.14 -0.11 0.00 0.00 0.01 0.00 0.00 54.13 54.17 2b3i s LEU 72 Cb -0.15 -2.52 0.00 0.00 0.01 0.00 0.00 46.19 43.52 2b3i s LEU 72 CO 0.09 -1.49 0.00 0.61 1.01 0.00 0.00 176.35 176.57 2b3i n GLY 73 N -2.61 -1.17 3.56 -3.19 0.00 -1.26 -2.59 105.19 97.92 2b3i n GLY 73 Ca 0.11 0.22 -0.54 0.00 0.00 0.00 0.00 46.02 45.81 2b3i n GLY 73 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2b3i n THR 74 N -3.19 0.10 -2.53 2.61 -1.04 -1.26 -4.35 114.28 104.62 2b3i n THR 74 Ca 0.00 -0.03 -0.37 0.00 -2.04 0.00 0.00 64.05 61.61 2b3i n THR 74 Cb 0.00 -0.54 -0.04 0.00 -1.82 0.00 0.00 70.33 67.93 2b3i n THR 74 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 2b3i s PRO 75 N 0.24 4.28 0.00 -2.82 0.04 -1.26 -4.71 135.00 130.77 2b3i s PRO 75 Ca 0.85 1.58 0.00 0.00 0.04 0.00 0.00 61.00 63.48 2b3i s PRO 75 Cb -1.05 -2.70 0.00 0.00 0.04 0.00 0.00 34.50 30.79 2b3i s PRO 75 CO 0.51 -0.06 0.00 0.41 0.04 0.00 0.00 177.00 177.90 2b3i n GLY 76 N 0.56 1.02 3.42 0.56 0.00 -1.23 -4.95 105.19 104.58 2b3i n GLY 76 Ca 0.03 -1.95 -0.37 0.00 0.00 0.00 0.00 46.02 43.74 2b3i n GLY 76 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2b3i s THR 77 N -1.14 4.25 -0.01 2.61 2.01 -1.26 -1.46 115.64 120.65 2b3i s THR 77 Ca 0.00 -0.31 -0.15 0.00 0.31 0.00 0.00 61.69 61.54 2b3i s THR 77 Cb 0.00 -3.05 -0.06 0.00 0.01 0.00 0.00 72.50 69.40 2b3i s THR 77 CO 0.00 0.26 0.40 -0.31 -0.69 0.00 0.00 174.62 174.28 2b3i s TYR 78 N 1.59 3.72 0.07 4.92 1.51 0.50 -4.72 117.35 124.95 2b3i s TYR 78 Ca 0.05 0.98 0.09 0.00 -1.01 0.00 0.00 57.07 57.19 2b3i s TYR 78 Cb -0.16 -2.29 -0.03 0.00 -0.11 0.00 0.00 41.96 39.37 2b3i s TYR 78 CO 0.03 0.63 -0.25 -1.54 -1.11 0.00 0.00 175.55 173.32 2b3i s SER 79 N -1.02 3.05 0.13 2.29 1.04 -1.23 0.20 113.70 118.15 2b3i s SER 79 Ca 0.24 -0.63 -0.00 0.00 0.48 0.00 0.00 55.95 56.03 2b3i s SER 79 Cb -0.17 -0.24 0.00 0.00 0.10 0.00 0.00 66.02 65.71 2b3i s SER 79 CO 0.13 0.20 0.17 2.22 0.98 0.00 0.00 173.24 176.95 2b3i n PHE 80 N 1.48 -0.76 -3.63 5.02 -1.74 -1.15 0.91 117.46 117.59 2b3i n PHE 80 Ca -0.17 -0.89 -0.02 0.00 -0.56 0.00 0.00 57.45 55.80 2b3i n PHE 80 Cb 0.53 0.20 -0.01 0.00 1.52 0.00 0.00 39.48 41.71 2b3i n PHE 80 CO 0.00 0.00 0.00 1.52 -0.56 0.00 0.00 176.76 177.72 2b3i s TYR 81 N -4.07 -0.13 -0.22 2.97 -0.85 -1.19 -3.50 117.35 110.36 2b3i s TYR 81 Ca 0.11 -0.02 -0.16 0.00 -0.52 0.00 0.00 57.07 56.48 2b3i s TYR 81 Cb -0.00 0.56 -0.04 0.00 0.38 0.00 0.00 41.96 42.86 2b3i s TYR 81 CO 0.08 -0.43 0.43 0.00 -1.52 0.00 0.00 175.55 174.11 2b3i h THR 83 N 5.13 0.58 0.24 0.00 2.02 -1.90 -2.22 112.91 116.75 2b3i h THR 83 Ca -0.34 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 66.83 2b3i h THR 83 Cb 1.16 0.58 0.00 0.00 -1.74 0.00 0.00 68.15 68.15 2b3i h THR 83 CO 0.71 0.00 -0.12 1.55 0.37 0.00 0.00 175.52 178.03 2b3i h PRO 84 N -0.12 -0.31 -2.74 6.66 0.13 -1.93 -3.33 132.00 130.36 2b3i h PRO 84 Ca 0.13 0.02 -0.43 0.00 -0.87 0.00 0.00 66.00 64.86 2b3i h PRO 84 Cb 0.32 0.07 -0.01 0.00 0.13 0.00 0.00 31.00 31.52 2b3i h PRO 84 CO -0.32 -0.16 2.06 0.72 -0.23 0.00 0.00 178.00 180.07 2b3i n HIS 85 N -4.99 1.30 -0.01 1.56 8.25 -1.21 -4.18 115.22 115.95 2b3i n HIS 85 Ca -0.05 -2.21 -0.16 0.00 -0.26 0.00 0.00 57.72 55.04 2b3i n HIS 85 Cb 0.15 -1.95 -0.14 0.00 1.12 0.00 0.00 29.99 29.17 2b3i n HIS 85 CO 0.00 0.00 0.00 2.89 0.64 0.00 0.00 176.34 179.87 2b3i n ARG 86 N 3.30 0.71 -0.01 -0.41 1.85 -0.84 -2.75 116.66 118.50 2b3i n ARG 86 Ca 0.57 0.28 -0.08 0.00 -1.00 0.00 0.00 57.85 57.62 2b3i n ARG 86 Cb 0.43 -1.74 -0.13 0.00 -1.05 0.00 0.00 32.46 29.97 2b3i n ARG 86 CO 0.00 0.00 0.00 0.78 -0.01 0.00 0.00 177.63 178.40 2b3i h GLY 87 N 2.07 0.00 2.00 2.89 0.00 -1.87 -3.30 103.07 104.86 2b3i h GLY 87 Ca -0.37 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.96 2b3i h GLY 87 CO 0.09 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.63 2b3i n ALA 88 N -2.52 1.41 -1.35 3.60 0.00 -1.26 -4.90 120.51 115.49 2b3i n ALA 88 Ca -0.15 0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.40 2b3i n ALA 88 Cb 1.02 -1.32 0.00 0.00 0.00 0.00 0.00 19.45 19.15 2b3i n ALA 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2b3i n GLY 89 N -0.53 -1.16 2.37 0.00 0.00 -1.24 -4.91 105.19 99.71 2b3i n GLY 89 Ca 0.01 -0.20 -0.25 0.00 0.00 0.00 0.00 46.02 45.58 2b3i n GLY 89 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 2b3i n MET 90 N -0.32 0.35 -4.29 1.61 0.00 -1.11 -4.51 117.12 108.86 2b3i n MET 90 Ca 0.00 -3.09 -0.20 0.00 0.00 0.00 0.00 57.70 54.41 2b3i n MET 90 Cb 0.00 -1.53 -0.13 0.00 0.00 0.00 0.00 33.22 31.56 2b3i n MET 90 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 175.97 176.11 2b3i s VAL 91 N -0.21 1.13 0.06 1.12 -7.23 -1.26 -1.93 120.40 112.07 2b3i s VAL 91 Ca 0.33 -1.13 0.01 0.00 -1.81 0.00 0.00 61.98 59.39 2b3i s VAL 91 Cb 0.08 -1.05 -0.00 0.00 0.56 0.00 0.00 36.38 35.96 2b3i s VAL 91 CO -0.17 -0.08 0.04 0.61 -0.31 0.00 0.00 175.10 175.19 2b3i n GLY 92 N 1.65 3.86 3.21 2.32 0.00 -1.23 -4.60 105.19 110.41 2b3i n GLY 92 Ca -0.19 -1.74 -0.09 0.00 0.00 0.00 0.00 46.02 44.00 2b3i n GLY 92 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2b3i s THR 93 N -2.15 0.14 -0.09 2.61 2.01 -0.93 -2.93 115.64 114.30 2b3i s THR 93 Ca 0.06 -1.19 -0.04 0.00 0.31 0.00 0.00 61.69 60.84 2b3i s THR 93 Cb 0.00 -1.36 0.05 0.00 0.01 0.00 0.00 72.50 71.20 2b3i s THR 93 CO 0.04 -0.64 0.19 -0.63 -0.69 0.00 0.00 174.62 172.89 2b3i s ILE 94 N -3.87 -0.16 -0.02 1.82 1.01 0.13 -1.41 121.20 118.70 2b3i s ILE 94 Ca 0.05 0.24 0.00 0.00 0.00 0.00 0.00 60.65 60.95 2b3i s ILE 94 Cb 0.05 -0.31 -0.04 0.00 0.01 0.00 0.00 42.46 42.17 2b3i s ILE 94 CO -0.11 0.10 0.02 -0.89 0.00 0.00 0.00 174.94 174.06 2b3i s THR 95 N 1.71 4.32 -0.57 2.92 2.01 0.80 0.19 115.64 127.01 2b3i s THR 95 Ca -0.04 -0.48 0.06 0.00 0.31 0.00 0.00 61.69 61.53 2b3i s THR 95 Cb -0.12 -2.91 0.21 0.00 0.01 0.00 0.00 72.50 69.69 2b3i s THR 95 CO -0.07 0.42 0.54 0.52 -0.69 0.00 0.00 174.62 175.34 2b3i n VAL 96 N 1.51 0.83 1.55 3.82 0.31 -0.53 0.19 118.33 126.01 2b3i n VAL 96 Ca -0.15 -4.51 0.12 0.00 -0.01 0.00 0.00 64.34 59.79 2b3i n VAL 96 Cb 0.53 -2.01 0.74 0.00 -0.91 0.00 0.00 33.84 32.19 2b3i n VAL 96 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89