#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 2.29 0.53 0.00 0.01 -1.26 -4.55 113.70 110.72 2b3i s SER 2 Ca 0.00 -0.60 0.06 0.00 1.31 0.00 0.00 55.95 56.71 2b3i s SER 2 Cb 0.00 -0.14 0.03 0.00 0.21 0.00 0.00 66.02 66.12 2b3i s SER 2 CO 0.00 0.06 0.40 0.68 0.41 0.00 0.00 173.24 174.79 2b3i s VAL 3 N -1.04 1.76 0.06 3.43 -7.23 -1.10 -5.01 120.40 111.27 2b3i s VAL 3 Ca 0.05 -1.49 -0.07 0.00 -1.81 0.00 0.00 61.98 58.66 2b3i s VAL 3 Cb -0.09 -2.24 -0.01 0.00 0.56 0.00 0.00 36.38 34.60 2b3i s VAL 3 CO 0.03 0.00 0.14 0.00 -0.31 0.00 0.00 175.10 174.96 2b3i s GLN 4 N -4.26 0.73 -0.20 4.82 1.03 -1.26 -0.76 119.66 119.77 2b3i s GLN 4 Ca 0.36 -0.89 0.01 0.00 0.04 0.00 0.00 55.36 54.88 2b3i s GLN 4 Cb -0.02 0.29 0.03 0.00 0.03 0.00 0.00 33.01 33.34 2b3i s GLN 4 CO 0.22 -0.21 -0.16 0.42 -2.54 0.00 0.00 175.29 173.02 2b3i s ILE 5 N -3.37 2.01 -0.06 3.63 -1.09 0.49 -4.54 121.20 118.27 2b3i s ILE 5 Ca 0.01 -1.10 -0.12 0.00 -2.23 0.00 0.00 60.65 57.22 2b3i s ILE 5 Cb 0.03 -1.92 -0.05 0.00 -1.58 0.00 0.00 42.46 38.94 2b3i s ILE 5 CO -0.08 0.35 0.29 -0.54 -1.23 0.00 0.00 174.94 173.73 2b3i s LYS 6 N 1.27 3.76 -0.30 2.79 1.02 0.33 0.63 119.74 129.24 2b3i s LYS 6 Ca 0.01 0.17 -0.03 0.00 0.02 0.00 0.00 55.97 56.14 2b3i s LYS 6 Cb -0.15 -3.23 0.04 0.00 -0.52 0.00 0.00 37.83 33.97 2b3i s LYS 6 CO -0.10 0.69 0.02 -1.64 -0.92 0.00 0.00 175.35 173.39 2b3i s MET 7 N -0.92 2.64 0.00 1.68 -1.94 0.03 0.14 119.30 120.92 2b3i s MET 7 Ca 0.20 -1.13 0.00 0.00 -1.71 0.00 0.00 55.69 53.04 2b3i s MET 7 Cb -0.15 -3.23 0.00 0.00 2.01 0.00 0.00 34.83 33.47 2b3i s MET 7 CO 0.09 -0.56 0.00 0.41 -0.01 0.00 0.00 175.02 174.95 2b3i n GLY 8 N 4.71 1.72 3.91 -0.03 0.00 0.20 0.05 105.19 115.74 2b3i n GLY 8 Ca -0.14 -1.58 -0.25 0.00 0.00 0.00 0.00 46.02 44.06 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 -1.33 5.05 0.63 2.61 -4.23 0.40 -4.35 115.64 114.41 2b3i s THR 9 Ca 0.00 -0.88 0.32 0.00 -1.18 0.00 0.00 61.69 59.94 2b3i s THR 9 Cb 0.00 -3.63 0.32 0.00 1.34 0.00 0.00 72.50 70.53 2b3i s THR 9 CO 0.00 -0.15 1.97 -0.78 -0.54 0.00 0.00 174.62 175.11 2b3i h ASP 10 N 2.00 0.00 -0.49 3.99 3.58 -1.97 0.55 116.42 124.07 2b3i h ASP 10 Ca -0.49 0.00 -0.33 0.00 0.42 0.00 0.00 57.03 56.63 2b3i h ASP 10 Cb 1.20 0.00 -0.14 0.00 1.72 0.00 0.00 39.33 42.12 2b3i h ASP 10 CO 0.65 0.00 0.41 0.29 -2.88 0.00 0.00 179.24 177.71 2b3i n LYS 11 N -2.87 1.82 -2.28 0.28 4.76 -1.26 -4.79 118.16 113.82 2b3i n LYS 11 Ca -0.02 -1.58 0.00 0.00 -2.87 0.00 0.00 58.31 53.84 2b3i n LYS 11 Cb 0.32 -1.63 0.00 0.00 -1.84 0.00 0.00 35.03 31.88 2b3i n LYS 11 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69 2b3i n TYR 12 N 0.40 -1.83 -3.60 2.13 4.01 0.17 -4.84 117.16 113.59 2b3i n TYR 12 Ca 0.31 0.00 -0.38 0.00 -0.16 0.00 0.00 57.90 57.67 2b3i n TYR 12 Cb 0.58 -0.96 -0.11 0.00 -0.31 0.00 0.00 39.34 38.54 2b3i n TYR 12 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 2b3i s ALA 13 N -1.83 3.54 -0.60 -0.72 0.00 -1.14 -4.83 121.76 116.19 2b3i s ALA 13 Ca 0.00 -1.06 -0.27 0.00 0.00 0.00 0.00 51.96 50.62 2b3i s ALA 13 Cb 0.00 -2.45 0.01 0.00 0.00 0.00 0.00 23.12 20.67 2b3i s ALA 13 CO 0.00 -0.50 1.51 -1.25 0.00 0.00 0.00 175.76 175.52 2b3i s PRO 14 N 1.66 3.13 -0.10 0.00 0.04 -1.26 0.15 135.00 138.61 2b3i s PRO 14 Ca 0.07 0.40 -0.30 0.00 0.04 0.00 0.00 61.00 61.21 2b3i s PRO 14 Cb -0.16 -4.20 0.09 0.00 0.04 0.00 0.00 34.50 30.28 2b3i s PRO 14 CO 0.10 -2.15 0.80 -0.48 0.04 0.00 0.00 177.00 175.30 2b3i s LEU 15 N 6.72 -0.56 0.04 -3.56 0.05 -1.26 -4.59 118.68 115.52 2b3i s LEU 15 Ca 0.54 0.64 -0.30 0.00 0.05 0.00 0.00 54.13 55.05 2b3i s LEU 15 Cb -0.11 2.29 -0.04 0.00 -2.05 0.00 0.00 46.19 46.28 2b3i s LEU 15 CO 0.22 -0.50 0.98 -0.31 -0.55 0.00 0.00 176.35 176.20 2b3i s TYR 16 N -1.08 3.70 -0.10 3.48 2.02 -1.26 0.58 117.35 124.69 2b3i s TYR 16 Ca -0.07 1.72 0.02 0.00 -0.37 0.00 0.00 57.07 58.37 2b3i s TYR 16 Cb -0.00 -3.11 0.01 0.00 -0.40 0.00 0.00 41.96 38.46 2b3i s TYR 16 CO 0.06 0.01 -0.15 -2.00 -1.57 0.00 0.00 175.55 171.90 2b3i s GLU 17 N 0.64 2.22 1.04 -0.62 2.12 0.37 -2.70 118.70 121.77 2b3i s GLU 17 Ca 0.50 -0.57 -0.16 0.00 0.36 0.00 0.00 54.97 55.11 2b3i s GLU 17 Cb -0.22 -1.87 0.22 0.00 0.26 0.00 0.00 34.13 32.52 2b3i s GLU 17 CO 0.29 -0.04 1.20 -1.25 -0.54 0.00 0.00 175.26 174.91 2b3i s PRO 18 N 0.93 0.04 0.24 4.30 0.04 -1.26 0.12 135.00 139.40 2b3i s PRO 18 Ca -0.08 -0.12 -0.03 0.00 0.04 0.00 0.00 61.00 60.81 2b3i s PRO 18 Cb -0.15 -1.75 0.28 0.00 0.04 0.00 0.00 34.50 32.92 2b3i s PRO 18 CO -0.01 -2.87 1.72 -0.22 0.04 0.00 0.00 177.00 175.67 2b3i h LYS 19 N -1.97 0.82 -5.12 4.56 3.11 -1.88 -3.44 116.57 112.64 2b3i h LYS 19 Ca -0.46 -0.24 -0.35 0.00 -2.81 0.00 0.00 60.65 56.79 2b3i h LYS 19 Cb 1.28 -0.08 -0.17 0.00 -1.00 0.00 0.00 32.23 32.26 2b3i h LYS 19 CO 0.42 0.85 -0.73 0.00 -2.81 0.00 0.00 179.45 177.18 2b3i s ALA 20 N -4.93 1.34 -0.03 5.00 0.00 -1.26 -3.43 121.76 118.45 2b3i s ALA 20 Ca -0.10 -1.33 -0.10 0.00 0.00 0.00 0.00 51.96 50.43 2b3i s ALA 20 Cb 0.14 0.01 0.01 0.00 0.00 0.00 0.00 23.12 23.29 2b3i s ALA 20 CO 0.82 -0.02 0.22 -1.17 0.00 0.00 0.00 175.76 175.61 2b3i s LEU 21 N -2.73 1.19 0.02 0.00 2.96 -0.90 -4.97 118.68 114.24 2b3i s LEU 21 Ca 0.11 0.09 0.04 0.00 -0.22 0.00 0.00 54.13 54.14 2b3i s LEU 21 Cb -0.01 0.92 -0.02 0.00 0.50 0.00 0.00 46.19 47.58 2b3i s LEU 21 CO 0.01 -0.32 -0.12 -0.55 -1.32 0.00 0.00 176.35 174.05 2b3i s SER 22 N -0.94 1.44 0.19 3.68 0.15 -1.26 -0.78 113.70 116.18 2b3i s SER 22 Ca -0.10 -0.37 -0.04 0.00 0.70 0.00 0.00 55.95 56.14 2b3i s SER 22 Cb -0.05 -0.11 0.02 0.00 -1.71 0.00 0.00 66.02 64.17 2b3i s SER 22 CO 0.02 0.05 0.31 2.30 1.20 0.00 0.00 173.24 177.12 2b3i n ILE 23 N 2.19 0.00 -4.49 6.45 -5.35 0.53 -4.86 119.36 113.83 2b3i n ILE 23 Ca -0.17 -0.72 -0.24 0.00 -0.27 0.00 0.00 62.75 61.35 2b3i n ILE 23 Cb 0.55 0.53 -0.10 0.00 -1.74 0.00 0.00 39.64 38.88 2b3i n ILE 23 CO 0.00 0.00 0.00 -0.44 -1.76 0.00 0.00 176.55 174.35 2b3i s SER 24 N -2.07 3.50 -0.37 7.28 0.01 -1.26 0.18 113.70 120.97 2b3i s SER 24 Ca 0.12 -1.12 -0.27 0.00 1.31 0.00 0.00 55.95 55.98 2b3i s SER 24 Cb -0.01 -0.30 -0.04 0.00 0.21 0.00 0.00 66.02 65.88 2b3i s SER 24 CO 0.08 -0.12 2.12 0.00 0.41 0.00 0.00 173.24 175.73 2b3i s ALA 25 N -2.64 2.39 0.00 1.44 0.00 -1.26 -0.78 121.76 120.92 2b3i s ALA 25 Ca 0.30 0.25 0.00 0.00 0.00 0.00 0.00 51.96 52.52 2b3i s ALA 25 Cb -0.01 -4.17 0.00 0.00 0.00 0.00 0.00 23.12 18.95 2b3i s ALA 25 CO 0.15 -3.36 0.00 0.41 0.00 0.00 0.00 175.76 172.96 2b3i n GLY 26 N 5.74 1.18 3.92 0.00 0.00 -0.94 -4.91 105.19 110.17 2b3i n GLY 26 Ca 0.29 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 46.02 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 -1.33 4.24 0.22 1.61 1.11 0.04 -4.74 116.67 117.82 2b3i s ASP 27 Ca 0.00 0.56 0.11 0.00 0.18 0.00 0.00 52.55 53.40 2b3i s ASP 27 Cb 0.00 -0.97 -0.05 0.00 1.07 0.00 0.00 42.92 42.97 2b3i s ASP 27 CO 0.00 -2.04 -0.21 -0.89 1.18 0.00 0.00 175.17 173.21 2b3i s THR 28 N -3.57 2.29 -0.17 -1.27 2.01 -1.26 -1.85 115.64 111.81 2b3i s THR 28 Ca 0.65 -2.15 -0.03 0.00 0.31 0.00 0.00 61.69 60.46 2b3i s THR 28 Cb -0.09 -2.14 0.06 0.00 0.01 0.00 0.00 72.50 70.34 2b3i s THR 28 CO 0.49 -0.26 0.05 -0.69 -0.69 0.00 0.00 174.62 173.52 2b3i s VAL 29 N -2.06 0.27 0.65 3.82 1.01 -0.65 -2.69 120.40 120.76 2b3i s VAL 29 Ca 0.23 -0.34 -0.07 0.00 0.00 0.00 0.00 61.98 61.81 2b3i s VAL 29 Cb -0.06 -0.80 0.04 0.00 0.00 0.00 0.00 36.38 35.55 2b3i s VAL 29 CO 0.11 -0.19 0.97 -0.70 0.00 0.00 0.00 175.10 175.29 2b3i s GLU 30 N 1.98 2.55 -0.11 2.72 2.12 0.06 -2.61 118.70 125.42 2b3i s GLU 30 Ca 0.01 -0.11 -0.04 0.00 0.36 0.00 0.00 54.97 55.19 2b3i s GLU 30 Cb -0.16 -2.21 0.05 0.00 0.26 0.00 0.00 34.13 32.08 2b3i s GLU 30 CO -0.08 -0.99 0.16 -0.06 -0.54 0.00 0.00 175.26 173.75 2b3i s PHE 31 N -3.14 -0.17 0.09 5.30 0.40 0.11 0.19 117.98 120.76 2b3i s PHE 31 Ca 0.57 0.50 0.09 0.00 -0.60 0.00 0.00 56.93 57.49 2b3i s PHE 31 Cb -0.11 -0.30 -0.03 0.00 0.51 0.00 0.00 43.02 43.09 2b3i s PHE 31 CO 0.45 -0.33 -0.23 0.54 0.70 0.00 0.00 175.22 176.35 2b3i s VAL 32 N 2.29 1.93 -0.29 -0.44 0.11 0.21 -1.40 120.40 122.79 2b3i s VAL 32 Ca 0.04 -1.52 -0.13 0.00 -2.93 0.00 0.00 61.98 57.43 2b3i s VAL 32 Cb -0.13 -1.71 -0.04 0.00 -1.53 0.00 0.00 36.38 32.98 2b3i s VAL 32 CO -0.07 0.09 0.27 -0.04 -3.33 0.00 0.00 175.10 172.02 2b3i s MET 33 N -1.73 3.85 -0.04 1.54 -1.94 -1.26 -0.79 119.30 118.93 2b3i s MET 33 Ca 0.10 -0.29 -0.01 0.00 -1.71 0.00 0.00 55.69 53.78 2b3i s MET 33 Cb -0.10 -3.70 -0.01 0.00 2.01 0.00 0.00 34.83 33.04 2b3i s MET 33 CO 0.04 -0.29 0.09 -0.91 -0.01 0.00 0.00 175.02 173.94 2b3i h ASN 34 N 8.35 -0.03 -0.32 3.03 4.21 -0.61 -3.45 115.58 126.76 2b3i h ASN 34 Ca -0.33 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.18 2b3i h ASN 34 Cb 1.17 0.01 0.00 0.00 -1.12 0.00 0.00 38.32 38.38 2b3i h ASN 34 CO 0.60 0.17 0.00 2.29 -1.29 0.00 0.00 177.43 179.21 2b3i n LYS 35 N -3.20 0.00 -1.73 0.81 0.00 -0.91 -4.97 118.16 108.16 2b3i n LYS 35 Ca -0.01 0.00 -0.17 0.00 -0.00 0.00 0.00 58.31 58.14 2b3i n LYS 35 Cb 0.02 0.00 -0.05 0.00 -0.00 0.00 0.00 35.03 34.99 2b3i n LYS 35 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 2b3i n VAL 36 N 0.00 -0.23 -1.19 0.58 0.31 -1.26 -4.14 118.33 112.39 2b3i n VAL 36 Ca 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 64.34 64.29 2b3i n VAL 36 Cb 0.00 -1.92 0.03 0.00 -0.91 0.00 0.00 33.84 31.04 2b3i n VAL 36 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 2b3i n GLY 37 N -0.96 -1.08 3.80 2.92 0.00 -1.26 -4.81 105.19 103.81 2b3i n GLY 37 Ca -0.18 -1.69 -0.30 0.00 0.00 0.00 0.00 46.02 43.86 2b3i n GLY 37 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2b3i s PRO 38 N -3.38 1.81 0.00 1.61 0.04 -1.26 -5.09 135.00 128.73 2b3i s PRO 38 Ca 0.11 0.53 0.00 0.00 0.04 0.00 0.00 61.00 61.68 2b3i s PRO 38 Cb -0.00 -1.90 0.00 0.00 0.04 0.00 0.00 34.50 32.64 2b3i s PRO 38 CO 0.07 -1.78 0.00 0.72 0.04 0.00 0.00 177.00 176.05 2b3i n HIS 39 N -3.53 0.00 -1.67 0.56 8.25 -1.26 -4.90 115.22 112.67 2b3i n HIS 39 Ca 0.07 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.53 2b3i n HIS 39 Cb 0.57 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.68 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 0.00 0.00 -3.74 0.41 6.94 -1.26 -3.54 115.26 114.07 2b3i n ASN 40 Ca 0.00 0.00 -0.30 0.00 -0.02 0.00 0.00 54.58 54.26 2b3i n ASN 40 Cb 0.00 0.00 -0.14 0.00 -2.36 0.00 0.00 39.78 37.28 2b3i n ASN 40 CO 0.00 0.00 0.00 -0.69 -1.03 0.00 0.00 177.26 175.54 2b3i s VAL 41 N -2.49 1.14 -0.50 3.53 1.01 -1.19 -4.80 120.40 117.09 2b3i s VAL 41 Ca 0.00 -1.86 0.04 0.00 0.00 0.00 0.00 61.98 60.16 2b3i s VAL 41 Cb 0.00 -1.84 0.13 0.00 0.00 0.00 0.00 36.38 34.67 2b3i s VAL 41 CO 0.00 -0.75 0.25 -0.63 0.00 0.00 0.00 175.10 173.97 2b3i s ILE 42 N 1.14 2.44 0.97 2.22 -1.09 -1.19 0.19 121.20 125.87 2b3i s ILE 42 Ca 0.13 -3.19 -0.13 0.00 -2.23 0.00 0.00 60.65 55.23 2b3i s ILE 42 Cb -0.20 -2.70 0.07 0.00 -1.58 0.00 0.00 42.46 38.05 2b3i s ILE 42 CO -0.15 -0.80 0.54 0.49 -1.23 0.00 0.00 174.94 173.79 2b3i n PHE 43 N 3.21 -0.98 -0.12 3.97 3.01 -1.26 -2.25 117.46 123.03 2b3i n PHE 43 Ca 0.05 0.25 -0.24 0.00 1.01 0.00 0.00 57.45 58.52 2b3i n PHE 43 Cb 0.33 -1.81 -0.09 0.00 -0.01 0.00 0.00 39.48 37.90 2b3i n PHE 43 CO 0.00 0.00 0.00 -3.47 1.01 0.00 0.00 176.76 174.30 2b3i n ASP 44 N -2.06 1.93 0.00 4.37 -0.08 0.24 -4.74 116.55 116.21 2b3i n ASP 44 Ca 0.07 0.37 0.00 0.00 -1.51 0.00 0.00 54.79 53.72 2b3i n ASP 44 Cb 0.54 -0.84 0.00 0.00 2.34 0.00 0.00 41.12 43.16 2b3i n ASP 44 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 2b3i n LYS 45 N -4.34 0.00 -4.24 -0.67 5.02 -1.21 -4.81 118.16 107.91 2b3i n LYS 45 Ca -0.42 0.00 -0.13 0.00 -2.02 0.00 0.00 58.31 55.73 2b3i n LYS 45 Cb 0.76 0.00 -0.10 0.00 -0.02 0.00 0.00 35.03 35.67 2b3i n LYS 45 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 2b3i s VAL 46 N -2.00 0.74 0.70 -0.18 0.11 -1.26 -3.50 120.40 115.01 2b3i s VAL 46 Ca 0.00 -1.99 -0.11 0.00 -2.93 0.00 0.00 61.98 56.96 2b3i s VAL 46 Cb 0.00 -2.07 0.01 0.00 -1.53 0.00 0.00 36.38 32.79 2b3i s VAL 46 CO 0.00 -0.53 1.06 -2.16 -3.33 0.00 0.00 175.10 170.14 2b3i s PRO 47 N -3.89 2.93 -0.47 1.54 0.04 -1.26 -4.86 135.00 129.03 2b3i s PRO 47 Ca 0.22 0.96 -0.46 0.00 0.04 0.00 0.00 61.00 61.76 2b3i s PRO 47 Cb 0.06 -1.99 -0.19 0.00 0.04 0.00 0.00 34.50 32.42 2b3i s PRO 47 CO 0.03 -1.11 1.70 0.00 0.04 0.00 0.00 177.00 177.67 2b3i n ALA 48 N -3.14 -0.97 0.00 8.56 0.00 -1.26 -3.60 120.51 120.10 2b3i n ALA 48 Ca 0.08 0.44 0.00 0.00 0.00 0.00 0.00 53.44 53.95 2b3i n ALA 48 Cb 0.53 -1.99 0.00 0.00 0.00 0.00 0.00 19.45 18.00 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 4.55 -0.21 1.05 0.00 0.00 -1.26 -4.96 105.19 104.36 2b3i n GLY 49 Ca 0.34 0.16 -0.07 0.00 0.00 0.00 0.00 46.02 46.45 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 0.15 -3.56 1.61 0.00 -1.24 -5.04 120.64 112.57 2b3i n GLU 50 Ca 0.00 -0.68 -0.27 0.00 0.00 0.00 0.00 57.16 56.21 2b3i n GLU 50 Cb 0.00 -0.25 -0.10 0.00 0.00 0.00 0.00 31.44 31.10 2b3i n GLU 50 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.13 176.00 2b3i n SER 51 N -3.06 2.07 -0.14 4.31 3.41 -1.26 -4.92 113.62 114.04 2b3i n SER 51 Ca 0.04 -3.02 -0.05 0.00 -0.26 0.00 0.00 58.87 55.58 2b3i n SER 51 Cb 0.16 -0.67 0.02 0.00 -0.26 0.00 0.00 64.21 63.45 2b3i n SER 51 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2b3i h ALA 52 N 4.91 0.15 0.00 7.33 0.00 -1.92 -1.37 119.26 128.37 2b3i h ALA 52 Ca 0.18 0.16 -0.17 0.00 0.00 0.00 0.00 54.91 55.08 2b3i h ALA 52 Cb 0.78 0.48 -0.05 0.00 0.00 0.00 0.00 17.79 19.00 2b3i h ALA 52 CO 0.64 -0.54 0.08 -0.35 0.00 0.00 0.00 179.25 179.08 2b3i n PRO 53 N -5.38 1.60 0.00 0.00 -0.04 -1.26 -2.74 135.00 127.17 2b3i n PRO 53 Ca 0.03 -0.83 0.00 0.00 -0.04 0.00 0.00 63.50 62.66 2b3i n PRO 53 Cb 0.29 -1.93 0.00 0.00 -0.04 0.00 0.00 33.50 31.82 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 2.72 0.59 0.21 0.55 0.00 -0.54 -4.88 120.51 119.15 2b3i n ALA 54 Ca 0.34 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.84 2b3i n ALA 54 Cb 0.65 0.00 0.46 0.00 0.00 0.00 0.00 19.45 20.56 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 -9.17 0.00 3.38 -1.30 -3.44 115.31 104.78 2b3i h LEU 55 Ca 0.00 0.00 -0.61 0.00 0.09 0.00 0.00 57.88 57.36 2b3i h LEU 55 Cb 0.00 0.00 0.16 0.00 0.09 0.00 0.00 40.66 40.91 2b3i h LEU 55 CO 0.00 0.28 -0.72 -1.20 0.09 0.00 0.00 178.44 176.90 2b3i n SER 56 N -3.99 -2.05 -3.64 -0.43 7.64 -1.20 -4.95 113.62 105.00 2b3i n SER 56 Ca -0.02 0.83 -0.26 0.00 1.01 0.00 0.00 58.87 60.43 2b3i n SER 56 Cb 0.35 -0.99 -0.17 0.00 -1.01 0.00 0.00 64.21 62.39 2b3i n SER 56 CO 0.00 0.00 0.00 0.21 -3.01 0.00 0.00 175.04 172.24 2b3i s ASN 57 N -1.00 2.43 -0.29 6.43 3.84 0.49 -4.97 114.94 121.87 2b3i s ASN 57 Ca 0.61 -0.64 0.00 0.00 0.21 0.00 0.00 52.86 53.05 2b3i s ASN 57 Cb -0.60 -0.32 0.29 0.00 -0.55 0.00 0.00 41.25 40.07 2b3i s ASN 57 CO 0.60 -0.34 1.75 1.07 -2.79 0.00 0.00 177.10 177.40 2b3i n THR 58 N 5.23 2.49 -2.90 -5.21 5.66 -1.26 -3.18 114.28 115.10 2b3i n THR 58 Ca -0.07 -1.37 -0.37 0.00 -3.05 0.00 0.00 64.05 59.19 2b3i n THR 58 Cb 0.49 -1.03 -0.01 0.00 -1.55 0.00 0.00 70.33 68.23 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 -0.04 4.41 -1.61 1.09 4.81 -1.26 -5.02 118.16 120.54 2b3i n LYS 59 Ca 0.31 -4.67 -0.55 0.00 -0.87 0.00 0.00 58.31 52.53 2b3i n LYS 59 Cb 0.84 -2.41 -0.07 0.00 0.02 0.00 0.00 35.03 33.40 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 0.43 2.28 -4.11 3.14 -0.00 -1.26 -4.91 117.00 112.57 2b3i n LEU 60 Ca 0.36 0.87 -0.33 0.00 -0.00 0.00 0.00 56.01 56.91 2b3i n LEU 60 Cb 0.32 -1.17 -0.15 0.00 -0.00 0.00 0.00 43.42 42.42 2b3i n LEU 60 CO 0.54 -0.50 -0.49 0.00 -0.00 0.00 0.00 177.39 176.94 2b3i s ALA 61 N 4.76 2.48 0.04 1.47 0.00 -1.23 -4.94 121.76 124.34 2b3i s ALA 61 Ca 1.03 -1.48 -0.16 0.00 0.00 0.00 0.00 51.96 51.34 2b3i s ALA 61 Cb -1.02 -1.41 -0.26 0.00 0.00 0.00 0.00 23.12 20.42 2b3i s ALA 61 CO 0.61 -0.76 1.12 0.97 0.00 0.00 0.00 175.76 177.69 2b3i h ILE 62 N 6.31 1.32 -0.46 0.00 -0.00 -1.91 -3.38 117.51 119.39 2b3i h ILE 62 Ca -0.33 -2.32 -0.70 0.00 -0.00 0.00 0.00 64.86 61.51 2b3i h ILE 62 Cb 1.09 2.60 -0.03 0.00 -0.00 0.00 0.00 36.82 40.48 2b3i h ILE 62 CO 0.56 0.70 1.40 0.00 -0.00 0.00 0.00 178.15 180.81 2b3i n ALA 63 N -2.65 0.57 -2.46 0.18 0.00 -1.26 -4.84 120.51 110.05 2b3i n ALA 63 Ca -0.12 0.03 -0.42 0.00 0.00 0.00 0.00 53.44 52.93 2b3i n ALA 63 Cb 0.88 -2.30 -0.03 0.00 0.00 0.00 0.00 19.45 18.00 2b3i n ALA 63 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 2b3i s PRO 64 N 6.36 4.45 0.00 0.00 0.04 -1.26 -4.79 135.00 139.81 2b3i s PRO 64 Ca 1.17 1.72 0.00 0.00 0.04 0.00 0.00 61.00 63.93 2b3i s PRO 64 Cb -1.20 -3.36 0.00 0.00 0.04 0.00 0.00 34.50 29.98 2b3i s PRO 64 CO 0.57 -0.22 0.00 0.41 0.04 0.00 0.00 177.00 177.80 2b3i n GLY 65 N 3.16 0.00 2.58 0.56 0.00 -1.26 -5.07 105.19 105.16 2b3i n GLY 65 Ca 0.08 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.08 2b3i n GLY 65 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2b3i n SER 66 N 0.00 -3.99 0.00 1.61 2.88 -1.26 -4.89 113.62 107.97 2b3i n SER 66 Ca 0.00 1.31 0.00 0.00 -1.33 0.00 0.00 58.87 58.85 2b3i n SER 66 Cb 0.00 -5.06 0.00 0.00 -0.75 0.00 0.00 64.21 58.40 2b3i n SER 66 CO 0.00 0.00 0.00 0.49 -1.23 0.00 0.00 175.04 174.30 2b3i n PHE 67 N 1.14 0.00 0.00 0.66 3.72 -0.50 -4.92 117.46 117.57 2b3i n PHE 67 Ca -0.21 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.19 2b3i n PHE 67 Cb 0.32 -0.04 0.00 0.00 -0.94 0.00 0.00 39.48 38.81 2b3i n PHE 67 CO 0.00 0.00 0.00 2.48 -0.05 0.00 0.00 176.76 179.19 2b3i n TYR 68 N -1.13 0.00 -4.62 1.38 0.18 -0.83 -5.02 117.16 107.13 2b3i n TYR 68 Ca 0.00 0.00 -0.29 0.00 1.88 0.00 0.00 57.90 59.49 2b3i n TYR 68 Cb 0.00 0.00 -0.07 0.00 -0.38 0.00 0.00 39.34 38.89 2b3i n TYR 68 CO 0.00 0.00 0.00 0.45 -2.08 0.00 0.00 176.86 175.23 2b3i s SER 69 N 0.00 3.35 -0.29 9.48 0.15 -1.26 0.07 113.70 125.20 2b3i s SER 69 Ca 0.00 -1.73 -0.24 0.00 0.70 0.00 0.00 55.95 54.68 2b3i s SER 69 Cb 0.00 0.64 0.15 0.00 -1.71 0.00 0.00 66.02 65.10 2b3i s SER 69 CO 0.00 -0.97 1.17 0.68 1.20 0.00 0.00 173.24 175.32 2b3i s VAL 70 N -3.08 0.00 0.18 4.45 -7.23 -1.07 -4.97 120.40 108.67 2b3i s VAL 70 Ca 0.15 0.00 -0.03 0.00 -1.81 0.00 0.00 61.98 60.28 2b3i s VAL 70 Cb 0.01 -1.00 -0.05 0.00 0.56 0.00 0.00 36.38 35.90 2b3i s VAL 70 CO 0.10 0.00 0.39 -0.89 -0.31 0.00 0.00 175.10 174.39 2b3i s THR 71 N 0.25 5.17 0.42 5.32 2.01 -1.26 -1.63 115.64 125.92 2b3i s THR 71 Ca 0.04 -0.11 0.06 0.00 0.31 0.00 0.00 61.69 61.99 2b3i s THR 71 Cb -0.05 -3.67 -0.07 0.00 0.01 0.00 0.00 72.50 68.72 2b3i s THR 71 CO -0.10 -0.07 0.01 -0.76 -0.69 0.00 0.00 174.62 173.01 2b3i s LEU 72 N -2.97 2.80 -0.27 4.42 1.43 -0.77 -4.99 118.68 118.33 2b3i s LEU 72 Ca 0.40 -1.40 0.11 0.00 -1.03 0.00 0.00 54.13 52.21 2b3i s LEU 72 Cb -0.12 -0.87 0.34 0.00 0.03 0.00 0.00 46.19 45.57 2b3i s LEU 72 CO 0.27 -0.50 1.42 0.61 0.23 0.00 0.00 176.35 178.37 2b3i n GLY 73 N -1.00 1.73 3.20 -3.19 0.00 -1.26 -2.21 105.19 102.45 2b3i n GLY 73 Ca -0.07 -0.19 -0.12 0.00 0.00 0.00 0.00 46.02 45.64 2b3i n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2b3i s THR 74 N -0.11 -0.01 0.43 2.61 2.01 -1.26 -4.87 115.64 114.44 2b3i s THR 74 Ca 0.09 0.05 -0.23 0.00 0.31 0.00 0.00 61.69 61.91 2b3i s THR 74 Cb 0.36 -0.48 -0.09 0.00 0.01 0.00 0.00 72.50 72.30 2b3i s THR 74 CO -0.10 0.02 1.05 -2.16 -0.69 0.00 0.00 174.62 172.74 2b3i s PRO 75 N 0.65 4.05 0.00 4.92 0.04 -1.25 -4.68 135.00 138.72 2b3i s PRO 75 Ca -0.04 1.47 0.00 0.00 0.04 0.00 0.00 61.00 62.48 2b3i s PRO 75 Cb -0.05 -2.40 0.00 0.00 0.04 0.00 0.00 34.50 32.09 2b3i s PRO 75 CO -0.04 -0.24 0.00 0.41 0.04 0.00 0.00 177.00 177.17 2b3i n GLY 76 N 0.16 0.90 3.25 0.56 0.00 -1.24 -4.90 105.19 103.93 2b3i n GLY 76 Ca 0.06 -1.93 -0.35 0.00 0.00 0.00 0.00 46.02 43.81 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 3.15 -0.14 2.61 2.01 -1.26 -1.23 115.64 119.64 2b3i s THR 77 Ca 0.00 -0.85 -0.20 0.00 0.31 0.00 0.00 61.69 60.95 2b3i s THR 77 Cb 0.00 -2.56 -0.04 0.00 0.01 0.00 0.00 72.50 69.91 2b3i s THR 77 CO 0.00 0.23 0.57 -0.31 -0.69 0.00 0.00 174.62 174.42 2b3i s TYR 78 N 1.39 3.47 -0.05 4.92 1.51 0.49 -4.58 117.35 124.50 2b3i s TYR 78 Ca 0.02 0.96 0.04 0.00 -1.01 0.00 0.00 57.07 57.08 2b3i s TYR 78 Cb -0.16 -2.68 -0.02 0.00 -0.11 0.00 0.00 41.96 38.98 2b3i s TYR 78 CO -0.03 0.03 -0.16 -1.12 -1.11 0.00 0.00 175.55 173.16 2b3i s SER 79 N 0.87 3.85 0.26 2.29 0.01 -1.23 0.24 113.70 119.99 2b3i s SER 79 Ca 0.29 -0.25 -0.01 0.00 1.31 0.00 0.00 55.95 57.29 2b3i s SER 79 Cb -0.16 -0.78 -0.03 0.00 0.21 0.00 0.00 66.02 65.27 2b3i s SER 79 CO 0.12 0.34 0.27 0.72 0.41 0.00 0.00 173.24 175.09 2b3i s PHE 80 N -0.68 1.15 0.23 2.43 -0.71 0.03 0.80 117.98 121.24 2b3i s PHE 80 Ca 0.10 -1.33 -0.21 0.00 -1.04 0.00 0.00 56.93 54.45 2b3i s PHE 80 Cb -0.11 -0.41 0.04 0.00 -1.21 0.00 0.00 43.02 41.33 2b3i s PHE 80 CO 0.00 -0.82 0.67 1.52 -1.34 0.00 0.00 175.22 175.25 2b3i s TYR 81 N -3.82 -0.30 0.37 3.49 -0.85 -0.95 -1.02 117.35 114.26 2b3i s TYR 81 Ca 0.36 -0.07 -0.19 0.00 -0.52 0.00 0.00 57.07 56.65 2b3i s TYR 81 Cb 0.04 0.64 -0.10 0.00 0.38 0.00 0.00 41.96 42.92 2b3i s TYR 81 CO 0.16 -1.09 0.85 0.00 -1.52 0.00 0.00 175.55 173.95 2b3i h THR 83 N 2.03 1.22 -0.05 0.00 2.02 -1.91 -2.84 112.91 113.38 2b3i h THR 83 Ca -0.48 -1.83 -0.25 0.00 0.77 0.00 0.00 66.41 64.62 2b3i h THR 83 Cb 1.18 2.26 0.02 0.00 -1.74 0.00 0.00 68.15 69.87 2b3i h THR 83 CO 0.63 0.40 -0.96 1.55 0.37 0.00 0.00 175.52 177.52 2b3i h PRO 84 N -0.97 0.72 -1.18 6.66 0.13 -1.94 -3.16 132.00 132.27 2b3i h PRO 84 Ca -0.00 -0.71 -0.41 0.00 -0.87 0.00 0.00 66.00 64.01 2b3i h PRO 84 Cb 0.67 0.19 -0.20 0.00 0.13 0.00 0.00 31.00 31.78 2b3i h PRO 84 CO 0.00 1.30 0.53 0.72 -0.23 0.00 0.00 178.00 180.32 2b3i n HIS 85 N -3.87 2.15 0.57 1.56 8.25 -1.26 -4.34 115.22 118.27 2b3i n HIS 85 Ca -0.10 -1.95 0.10 0.00 -0.26 0.00 0.00 57.72 55.51 2b3i n HIS 85 Cb 0.84 -0.96 0.40 0.00 1.12 0.00 0.00 29.99 31.39 2b3i n HIS 85 CO 0.00 0.00 0.00 -2.13 0.64 0.00 0.00 176.34 174.85 2b3i n ARG 86 N -0.36 0.05 -0.03 -0.41 0.63 -1.07 -2.76 116.66 112.72 2b3i n ARG 86 Ca 0.42 0.24 -0.02 0.00 -0.92 0.00 0.00 57.85 57.57 2b3i n ARG 86 Cb 0.92 -1.59 -0.06 0.00 0.45 0.00 0.00 32.46 32.17 2b3i n ARG 86 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 2b3i n GLY 87 N 0.33 -0.39 0.25 5.14 0.00 -1.26 -4.50 105.19 104.76 2b3i n GLY 87 Ca 0.04 -0.15 0.09 0.00 0.00 0.00 0.00 46.02 46.01 2b3i n GLY 87 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2b3i h ALA 88 N 0.46 1.59 -0.01 4.61 0.00 -1.82 -3.46 119.26 120.63 2b3i h ALA 88 Ca -0.18 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.63 2b3i h ALA 88 Cb 1.29 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.06 2b3i h ALA 88 CO 0.01 0.14 0.00 0.41 0.00 0.00 0.00 179.25 179.81 2b3i n GLY 89 N -1.03 0.85 3.02 0.00 0.00 -1.14 -5.08 105.19 101.81 2b3i n GLY 89 Ca -0.02 -0.72 -0.33 0.00 0.00 0.00 0.00 46.02 44.95 2b3i n GLY 89 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2b3i s MET 90 N -1.60 2.55 0.30 1.61 1.00 -1.11 -4.85 119.30 117.19 2b3i s MET 90 Ca 0.00 -2.88 0.11 0.00 0.00 0.00 0.00 55.69 52.91 2b3i s MET 90 Cb 0.00 -3.61 -0.05 0.00 0.00 0.00 0.00 34.83 31.16 2b3i s MET 90 CO 0.00 -1.20 -0.16 0.14 0.00 0.00 0.00 175.02 173.80 2b3i s VAL 91 N -0.68 2.32 0.03 -6.03 -7.23 -1.26 -0.40 120.40 107.15 2b3i s VAL 91 Ca 0.21 -2.32 -0.14 0.00 -1.81 0.00 0.00 61.98 57.92 2b3i s VAL 91 Cb -0.16 -2.40 0.02 0.00 0.56 0.00 0.00 36.38 34.40 2b3i s VAL 91 CO -0.07 -0.34 0.29 -0.83 -0.31 0.00 0.00 175.10 173.84 2b3i s GLY 92 N -3.53 -0.11 0.14 2.32 0.00 -0.19 -4.39 107.32 101.56 2b3i s GLY 92 Ca 0.30 0.07 0.07 0.00 0.00 0.00 0.00 44.72 45.16 2b3i s GLY 92 CO 0.15 -0.14 -0.17 -1.59 0.00 0.00 0.00 173.10 171.35 2b3i s THR 93 N -2.20 1.58 -0.15 0.90 2.01 -1.22 -0.79 115.64 115.77 2b3i s THR 93 Ca -0.07 -1.77 -0.07 0.00 0.31 0.00 0.00 61.69 60.09 2b3i s THR 93 Cb -0.02 -1.66 0.06 0.00 0.01 0.00 0.00 72.50 70.89 2b3i s THR 93 CO -0.01 -0.32 0.33 -0.63 -0.69 0.00 0.00 174.62 173.29 2b3i s ILE 94 N -1.95 -0.22 -0.01 1.82 1.01 0.14 -2.12 121.20 119.86 2b3i s ILE 94 Ca 0.11 0.16 0.00 0.00 0.00 0.00 0.00 60.65 60.93 2b3i s ILE 94 Cb -0.06 -0.51 -0.04 0.00 0.01 0.00 0.00 42.46 41.86 2b3i s ILE 94 CO 0.05 0.07 0.04 -0.89 0.00 0.00 0.00 174.94 174.21 2b3i s THR 95 N 1.78 4.47 -0.56 2.92 2.01 0.04 0.18 115.64 126.49 2b3i s THR 95 Ca -0.06 -0.47 0.06 0.00 0.31 0.00 0.00 61.69 61.54 2b3i s THR 95 Cb -0.10 -3.01 0.23 0.00 0.01 0.00 0.00 72.50 69.62 2b3i s THR 95 CO -0.11 0.38 0.61 0.52 -0.69 0.00 0.00 174.62 175.34 2b3i n VAL 96 N 1.35 1.09 1.97 3.82 0.31 -0.37 0.20 118.33 126.70 2b3i n VAL 96 Ca -0.14 -4.67 0.16 0.00 -0.01 0.00 0.00 64.34 59.67 2b3i n VAL 96 Cb 0.53 -2.03 0.94 0.00 -0.91 0.00 0.00 33.84 32.36 2b3i n VAL 96 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72