#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 -0.15 0.50 0.00 0.01 -1.26 -4.11 113.70 108.69 2b3i s SER 2 Ca 0.00 0.10 0.06 0.00 1.31 0.00 0.00 55.95 57.43 2b3i s SER 2 Cb 0.00 1.13 0.02 0.00 0.21 0.00 0.00 66.02 67.38 2b3i s SER 2 CO 0.00 -0.03 0.39 0.68 0.41 0.00 0.00 173.24 174.69 2b3i s VAL 3 N 2.89 1.96 0.06 3.43 -7.23 -0.71 -4.99 120.40 115.80 2b3i s VAL 3 Ca -0.07 -1.47 -0.03 0.00 -1.81 0.00 0.00 61.98 58.60 2b3i s VAL 3 Cb -0.08 -2.42 -0.03 0.00 0.56 0.00 0.00 36.38 34.41 2b3i s VAL 3 CO -0.09 0.00 0.02 0.00 -0.31 0.00 0.00 175.10 174.73 2b3i s GLN 4 N -4.22 0.65 -0.21 4.82 -2.07 -1.26 0.37 119.66 117.74 2b3i s GLN 4 Ca 0.39 -1.12 0.00 0.00 -1.82 0.00 0.00 55.36 52.81 2b3i s GLN 4 Cb -0.02 0.23 0.05 0.00 -1.09 0.00 0.00 33.01 32.19 2b3i s GLN 4 CO 0.23 -0.14 -0.07 0.42 -1.32 0.00 0.00 175.29 174.41 2b3i s ILE 5 N -3.74 1.46 -0.01 3.63 -1.09 0.53 -4.42 121.20 117.56 2b3i s ILE 5 Ca 0.05 -1.01 -0.18 0.00 -2.23 0.00 0.00 60.65 57.28 2b3i s ILE 5 Cb 0.06 -1.65 -0.05 0.00 -1.58 0.00 0.00 42.46 39.24 2b3i s ILE 5 CO -0.10 0.04 0.50 -0.54 -1.23 0.00 0.00 174.94 173.61 2b3i s LYS 6 N 1.45 4.17 -0.53 2.79 1.02 0.50 -0.51 119.74 128.64 2b3i s LYS 6 Ca -0.03 0.56 -0.10 0.00 0.02 0.00 0.00 55.97 56.42 2b3i s LYS 6 Cb -0.17 -3.30 0.14 0.00 -0.52 0.00 0.00 37.83 33.97 2b3i s LYS 6 CO -0.07 0.48 0.42 -1.64 -0.92 0.00 0.00 175.35 173.62 2b3i s MET 7 N -0.47 2.69 0.00 1.68 -1.94 -0.05 0.81 119.30 122.02 2b3i s MET 7 Ca 0.27 -1.89 0.00 0.00 -1.71 0.00 0.00 55.69 52.36 2b3i s MET 7 Cb -0.17 -4.03 0.00 0.00 2.01 0.00 0.00 34.83 32.64 2b3i s MET 7 CO 0.15 -1.23 0.00 0.41 -0.01 0.00 0.00 175.02 174.34 2b3i n GLY 8 N 4.76 3.40 3.53 -0.03 0.00 0.17 -1.34 105.19 115.67 2b3i n GLY 8 Ca -0.05 -1.74 -0.28 0.00 0.00 0.00 0.00 46.02 43.94 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 -1.96 3.01 0.12 2.61 -4.23 0.19 -4.73 115.64 110.65 2b3i s THR 9 Ca 0.00 -1.58 0.28 0.00 -1.18 0.00 0.00 61.69 59.21 2b3i s THR 9 Cb 0.00 -2.43 0.28 0.00 1.34 0.00 0.00 72.50 71.68 2b3i s THR 9 CO 0.00 0.00 1.83 -0.78 -0.54 0.00 0.00 174.62 175.14 2b3i h ASP 10 N 3.35 0.00 -0.51 3.99 1.82 -2.00 -1.11 116.42 121.97 2b3i h ASP 10 Ca -0.48 0.00 -0.34 0.00 -0.39 0.00 0.00 57.03 55.81 2b3i h ASP 10 Cb 1.19 0.00 -0.15 0.00 0.68 0.00 0.00 39.33 41.05 2b3i h ASP 10 CO 0.50 0.00 0.44 0.29 -1.61 0.00 0.00 179.24 178.86 2b3i n LYS 11 N -2.50 1.86 -4.10 0.28 5.02 -1.26 -4.83 118.16 112.63 2b3i n LYS 11 Ca -0.02 -1.66 -0.30 0.00 -2.02 0.00 0.00 58.31 54.30 2b3i n LYS 11 Cb 0.10 -1.65 -0.07 0.00 -0.02 0.00 0.00 35.03 33.39 2b3i n LYS 11 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 2b3i n TYR 12 N 0.28 -1.13 -3.86 2.13 4.01 -0.43 -4.91 117.16 113.25 2b3i n TYR 12 Ca 0.32 0.44 -0.27 0.00 -0.16 0.00 0.00 57.90 58.24 2b3i n TYR 12 Cb 0.58 -2.47 -0.17 0.00 -0.31 0.00 0.00 39.34 36.97 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 -4.13 1.25 -0.92 -0.72 0.00 -1.15 -4.96 121.76 111.12 2b3i s ALA 13 Ca 0.08 -0.61 -0.24 0.00 0.00 0.00 0.00 51.96 51.19 2b3i s ALA 13 Cb -0.05 -1.00 0.00 0.00 0.00 0.00 0.00 23.12 22.08 2b3i s ALA 13 CO 0.88 -0.66 1.67 -1.25 0.00 0.00 0.00 175.76 176.40 2b3i s PRO 14 N 1.74 3.07 0.03 0.00 0.04 -1.26 0.54 135.00 139.16 2b3i s PRO 14 Ca 0.03 -0.59 -0.09 0.00 0.04 0.00 0.00 61.00 60.39 2b3i s PRO 14 Cb -0.14 -5.08 0.00 0.00 0.04 0.00 0.00 34.50 29.32 2b3i s PRO 14 CO -0.07 -2.72 0.18 -0.48 0.04 0.00 0.00 177.00 173.94 2b3i s LEU 15 N 7.43 1.44 -0.11 -3.56 0.05 -1.26 -4.25 118.68 118.42 2b3i s LEU 15 Ca 0.57 -0.35 -0.29 0.00 0.05 0.00 0.00 54.13 54.10 2b3i s LEU 15 Cb -0.04 0.87 -0.01 0.00 -2.05 0.00 0.00 46.19 44.96 2b3i s LEU 15 CO -0.02 -0.52 1.00 -0.31 -0.55 0.00 0.00 176.35 175.95 2b3i s TYR 16 N -2.36 3.51 -0.06 3.48 2.02 -1.26 0.43 117.35 123.11 2b3i s TYR 16 Ca -0.07 1.58 0.02 0.00 -0.37 0.00 0.00 57.07 58.24 2b3i s TYR 16 Cb -0.02 -3.19 0.01 0.00 -0.40 0.00 0.00 41.96 38.37 2b3i s TYR 16 CO -0.03 -0.23 -0.11 -2.00 -1.57 0.00 0.00 175.55 171.61 2b3i s GLU 17 N 2.04 1.50 0.53 -0.62 2.12 0.24 -1.92 118.70 122.59 2b3i s GLU 17 Ca 0.48 -0.36 -0.18 0.00 0.36 0.00 0.00 54.97 55.27 2b3i s GLU 17 Cb -0.18 -1.28 -0.07 0.00 0.26 0.00 0.00 34.13 32.87 2b3i s GLU 17 CO 0.18 0.02 1.04 -1.25 -0.54 0.00 0.00 175.26 174.71 2b3i s PRO 18 N 0.66 3.64 0.32 4.30 0.04 -1.26 0.19 135.00 142.88 2b3i s PRO 18 Ca -0.13 1.28 0.00 0.00 0.04 0.00 0.00 61.00 62.19 2b3i s PRO 18 Cb -0.15 -2.07 0.53 0.00 0.04 0.00 0.00 34.50 32.85 2b3i s PRO 18 CO 0.03 -0.56 1.95 1.57 0.04 0.00 0.00 177.00 180.03 2b3i h LYS 19 N 1.11 0.88 -6.52 4.56 2.10 -1.70 -3.42 116.57 113.58 2b3i h LYS 19 Ca -0.48 -0.09 -0.70 0.00 -2.00 0.00 0.00 60.65 57.38 2b3i h LYS 19 Cb 1.22 -0.18 -0.27 0.00 -0.90 0.00 0.00 32.23 32.10 2b3i h LYS 19 CO 0.59 0.64 -0.84 0.00 -2.00 0.00 0.00 179.45 177.83 2b3i s ALA 20 N -5.61 2.38 -0.05 0.07 0.00 -1.26 -1.83 121.76 115.45 2b3i s ALA 20 Ca -0.10 -1.09 -0.07 0.00 0.00 0.00 0.00 51.96 50.70 2b3i s ALA 20 Cb 0.17 -0.70 0.01 0.00 0.00 0.00 0.00 23.12 22.60 2b3i s ALA 20 CO 0.78 0.54 0.18 -1.17 0.00 0.00 0.00 175.76 176.10 2b3i s LEU 21 N -0.77 1.32 0.01 0.00 2.96 -1.03 -4.97 118.68 116.20 2b3i s LEU 21 Ca 0.11 0.22 0.04 0.00 -0.22 0.00 0.00 54.13 54.28 2b3i s LEU 21 Cb -0.10 0.69 -0.02 0.00 0.50 0.00 0.00 46.19 47.27 2b3i s LEU 21 CO 0.00 -0.16 -0.13 -0.55 -1.32 0.00 0.00 176.35 174.19 2b3i s SER 22 N -0.35 1.50 0.20 3.68 0.15 -1.26 -0.82 113.70 116.80 2b3i s SER 22 Ca -0.04 -0.34 -0.03 0.00 0.70 0.00 0.00 55.95 56.24 2b3i s SER 22 Cb -0.03 -0.13 0.01 0.00 -1.71 0.00 0.00 66.02 64.16 2b3i s SER 22 CO 0.01 0.08 0.31 2.30 1.20 0.00 0.00 173.24 177.15 2b3i n ILE 23 N 2.34 0.00 -4.52 6.45 -5.35 0.50 -4.87 119.36 113.92 2b3i n ILE 23 Ca -0.16 -0.86 -0.25 0.00 -0.27 0.00 0.00 62.75 61.21 2b3i n ILE 23 Cb 0.55 0.59 -0.10 0.00 -1.74 0.00 0.00 39.64 38.93 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 -2.18 3.47 -0.37 7.28 0.01 -1.26 0.19 113.70 120.84 2b3i s SER 24 Ca 0.14 -1.21 -0.27 0.00 1.31 0.00 0.00 55.95 55.91 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 0.10 -0.27 2.11 0.00 0.41 0.00 0.00 173.24 175.60 2b3i s ALA 25 N -2.74 2.41 0.00 1.44 0.00 -1.26 -0.80 121.76 120.82 2b3i s ALA 25 Ca 0.32 0.27 0.00 0.00 0.00 0.00 0.00 51.96 52.55 2b3i s ALA 25 Cb 0.03 -4.16 0.00 0.00 0.00 0.00 0.00 23.12 19.00 2b3i s ALA 25 CO 0.15 -3.32 0.00 0.41 0.00 0.00 0.00 175.76 173.00 2b3i n GLY 26 N 5.73 1.19 3.92 0.00 0.00 -0.86 -4.92 105.19 110.25 2b3i n GLY 26 Ca 0.29 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.01 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 -1.36 3.90 0.19 1.61 1.11 0.02 -4.82 116.67 117.31 2b3i s ASP 27 Ca 0.00 0.52 0.08 0.00 0.18 0.00 0.00 52.55 53.32 2b3i s ASP 27 Cb 0.00 -0.81 -0.04 0.00 1.07 0.00 0.00 42.92 43.13 2b3i s ASP 27 CO 0.00 -2.26 -0.15 -0.89 1.18 0.00 0.00 175.17 173.05 2b3i s THR 28 N -3.70 1.68 -0.16 -1.27 2.01 -1.26 -1.24 115.64 111.71 2b3i s THR 28 Ca 0.67 -2.12 -0.03 0.00 0.31 0.00 0.00 61.69 60.53 2b3i s THR 28 Cb -0.08 -1.96 0.05 0.00 0.01 0.00 0.00 72.50 70.53 2b3i s THR 28 CO 0.50 -0.55 0.04 -0.69 -0.69 0.00 0.00 174.62 173.24 2b3i s VAL 29 N -2.78 0.33 0.61 3.82 1.01 0.24 -1.73 120.40 121.90 2b3i s VAL 29 Ca 0.20 -0.31 -0.04 0.00 0.00 0.00 0.00 61.98 61.83 2b3i s VAL 29 Cb -0.02 -0.80 0.03 0.00 0.00 0.00 0.00 36.38 35.59 2b3i s VAL 29 CO 0.06 -0.13 0.89 -0.70 0.00 0.00 0.00 175.10 175.22 2b3i s GLU 30 N 1.96 2.57 -0.12 2.72 2.12 0.16 -2.15 118.70 125.96 2b3i s GLU 30 Ca 0.01 -0.33 -0.05 0.00 0.36 0.00 0.00 54.97 54.96 2b3i s GLU 30 Cb -0.16 -2.31 0.06 0.00 0.26 0.00 0.00 34.13 31.98 2b3i s GLU 30 CO -0.08 -0.86 0.24 -0.06 -0.54 0.00 0.00 175.26 173.96 2b3i s PHE 31 N -2.99 -0.37 0.12 5.30 0.40 -0.48 0.20 117.98 120.16 2b3i s PHE 31 Ca 0.56 0.89 0.09 0.00 -0.60 0.00 0.00 56.93 57.87 2b3i s PHE 31 Cb -0.10 -0.07 -0.04 0.00 0.51 0.00 0.00 43.02 43.32 2b3i s PHE 31 CO 0.43 -0.33 -0.21 0.54 0.70 0.00 0.00 175.22 176.35 2b3i s VAL 32 N 2.28 1.83 -0.33 -0.44 0.11 0.34 -2.63 120.40 121.56 2b3i s VAL 32 Ca 0.00 -1.67 -0.16 0.00 -2.93 0.00 0.00 61.98 57.23 2b3i s VAL 32 Cb -0.12 -1.70 -0.01 0.00 -1.53 0.00 0.00 36.38 33.02 2b3i s VAL 32 CO -0.08 -0.10 0.40 -0.32 -3.33 0.00 0.00 175.10 171.68 2b3i s MET 33 N -2.15 3.66 0.00 1.54 1.75 -1.26 -0.87 119.30 121.97 2b3i s MET 33 Ca 0.10 -0.27 0.00 0.00 -1.25 0.00 0.00 55.69 54.27 2b3i s MET 33 Cb -0.09 -3.78 0.00 0.00 2.84 0.00 0.00 34.83 33.80 2b3i s MET 33 CO 0.05 -0.51 0.25 0.09 -0.65 0.00 0.00 175.02 174.25 2b3i n ASN 34 N 5.47 0.00 -0.70 1.11 4.13 -0.45 -4.40 115.26 120.41 2b3i n ASN 34 Ca -0.08 0.59 0.00 0.00 1.68 0.00 0.00 54.58 56.77 2b3i n ASN 34 Cb 0.49 -0.46 0.00 0.00 -1.54 0.00 0.00 39.78 38.27 2b3i n ASN 34 CO 0.00 0.00 0.00 2.29 0.28 0.00 0.00 177.26 179.83 2b3i n LYS 35 N -1.89 0.00 -4.03 3.52 -0.00 -1.12 -4.98 118.16 109.65 2b3i n LYS 35 Ca 0.00 0.00 -0.32 0.00 -0.00 0.00 0.00 58.31 57.99 2b3i n LYS 35 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 35.03 35.03 2b3i n LYS 35 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.40 178.95 2b3i n VAL 36 N 0.00 -1.78 -1.11 0.58 3.14 -1.26 -4.51 118.33 113.40 2b3i n VAL 36 Ca 0.00 -0.05 -0.03 0.00 -2.96 0.00 0.00 64.34 61.29 2b3i n VAL 36 Cb 0.00 -2.40 0.02 0.00 -1.06 0.00 0.00 33.84 30.40 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 -1.59 -1.17 0.00 7.55 0.00 -1.26 -4.83 105.19 103.89 2b3i n GLY 37 Ca 0.02 -1.68 0.00 0.00 0.00 0.00 0.00 46.02 44.37 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 -1.32 -0.01 -1.74 1.61 -0.04 -1.26 -5.13 135.00 127.11 2b3i n PRO 38 Ca 0.02 0.00 -0.01 0.00 -0.04 0.00 0.00 63.50 63.47 2b3i n PRO 38 Cb 0.07 0.00 -0.00 0.00 -0.04 0.00 0.00 33.50 33.52 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 -1.60 -0.47 -3.89 0.54 8.25 -1.26 -4.89 115.22 111.90 2b3i n HIS 39 Ca 0.00 -0.14 -0.01 0.00 -0.26 0.00 0.00 57.72 57.31 2b3i n HIS 39 Cb 0.00 0.03 0.02 0.00 1.12 0.00 0.00 29.99 31.16 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 -2.15 -1.35 -3.63 0.41 6.94 -1.26 -3.16 115.26 111.06 2b3i n ASN 40 Ca 0.00 -1.59 -0.29 0.00 -0.02 0.00 0.00 54.58 52.68 2b3i n ASN 40 Cb 0.04 2.17 -0.12 0.00 -2.36 0.00 0.00 39.78 39.50 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 -2.09 1.06 -0.31 3.53 1.01 -1.21 -4.85 120.40 117.54 2b3i s VAL 41 Ca 0.22 -2.42 0.04 0.00 0.00 0.00 0.00 61.98 59.82 2b3i s VAL 41 Cb -0.02 -1.74 0.09 0.00 0.00 0.00 0.00 36.38 34.70 2b3i s VAL 41 CO 0.03 -0.95 -0.00 -0.63 0.00 0.00 0.00 175.10 173.55 2b3i s ILE 42 N 0.44 2.23 0.73 2.22 1.01 -1.23 -0.80 121.20 125.80 2b3i s ILE 42 Ca 0.19 -2.11 -0.13 0.00 0.00 0.00 0.00 60.65 58.60 2b3i s ILE 42 Cb -0.21 -2.55 0.04 0.00 0.01 0.00 0.00 42.46 39.75 2b3i s ILE 42 CO -0.02 -0.41 1.11 -0.36 0.00 0.00 0.00 174.94 175.25 2b3i s PHE 43 N 0.97 2.52 -0.17 3.97 0.08 -1.26 -1.57 117.98 122.52 2b3i s PHE 43 Ca 0.04 1.57 -0.24 0.00 0.12 0.00 0.00 56.93 58.42 2b3i s PHE 43 Cb -0.19 -3.13 -0.23 0.00 -0.57 0.00 0.00 43.02 38.90 2b3i s PHE 43 CO -0.07 -1.84 0.47 0.22 -0.10 0.00 0.00 175.22 173.90 2b3i h ASP 44 N -0.63 0.03 0.00 1.36 1.82 0.45 -3.45 116.42 116.00 2b3i h ASP 44 Ca -0.45 -0.74 0.00 0.00 -0.39 0.00 0.00 57.03 55.45 2b3i h ASP 44 Cb 1.24 -0.01 0.00 0.00 0.68 0.00 0.00 39.33 41.24 2b3i h ASP 44 CO 0.52 1.30 0.00 0.29 -1.61 0.00 0.00 179.24 179.74 2b3i n LYS 45 N -4.47 0.00 -4.29 0.28 5.02 -1.21 -4.90 118.16 108.60 2b3i n LYS 45 Ca -0.22 0.00 -0.17 0.00 -2.02 0.00 0.00 58.31 55.90 2b3i n LYS 45 Cb 0.62 0.00 -0.10 0.00 -0.02 0.00 0.00 35.03 35.52 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 -1.98 1.47 0.77 -0.18 -7.23 -1.26 -3.64 120.40 108.35 2b3i s VAL 46 Ca 0.00 -2.05 -0.11 0.00 -1.81 0.00 0.00 61.98 58.01 2b3i s VAL 46 Cb 0.00 -1.86 0.05 0.00 0.56 0.00 0.00 36.38 35.13 2b3i s VAL 46 CO 0.00 -0.60 1.09 -2.16 -0.31 0.00 0.00 175.10 173.12 2b3i s PRO 47 N -3.44 2.35 0.07 4.82 0.04 -1.26 -4.80 135.00 132.78 2b3i s PRO 47 Ca 0.17 0.73 -0.35 0.00 0.04 0.00 0.00 61.00 61.60 2b3i s PRO 47 Cb -0.01 -1.94 -0.18 0.00 0.04 0.00 0.00 34.50 32.41 2b3i s PRO 47 CO 0.04 -1.46 0.84 0.00 0.04 0.00 0.00 177.00 176.46 2b3i n ALA 48 N -3.34 -3.29 0.00 8.56 0.00 -1.26 -3.55 120.51 117.63 2b3i n ALA 48 Ca 0.07 0.52 0.00 0.00 0.00 0.00 0.00 53.44 54.04 2b3i n ALA 48 Cb 0.55 -1.65 0.00 0.00 0.00 0.00 0.00 19.45 18.35 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 1.64 2.53 0.96 0.00 0.00 -1.26 -4.89 105.19 104.16 2b3i n GLY 49 Ca 0.19 -0.47 -0.05 0.00 0.00 0.00 0.00 46.02 45.69 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 0.94 -3.57 1.61 0.00 -1.23 -4.93 120.64 113.46 2b3i n GLU 50 Ca 0.00 -0.77 -0.27 0.00 0.00 0.00 0.00 57.16 56.12 2b3i n GLU 50 Cb 0.00 -0.04 -0.10 0.00 0.00 0.00 0.00 31.44 31.29 2b3i n GLU 50 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.13 177.56 2b3i n SER 51 N -2.75 1.50 -0.10 4.31 7.64 -1.26 -4.93 113.62 118.04 2b3i n SER 51 Ca 0.04 -2.87 -0.06 0.00 1.01 0.00 0.00 58.87 56.98 2b3i n SER 51 Cb 0.15 -0.66 0.00 0.00 -1.01 0.00 0.00 64.21 62.69 2b3i n SER 51 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2b3i h ALA 52 N 5.17 0.06 0.00 -0.43 0.00 -1.94 -1.58 119.26 120.54 2b3i h ALA 52 Ca 0.19 0.13 -0.17 0.00 0.00 0.00 0.00 54.91 55.06 2b3i h ALA 52 Cb 0.81 0.46 -0.05 0.00 0.00 0.00 0.00 17.79 19.02 2b3i h ALA 52 CO 0.58 -0.57 0.09 -0.35 0.00 0.00 0.00 179.25 178.99 2b3i n PRO 53 N -5.37 1.60 0.00 0.00 -0.04 -1.26 -2.74 135.00 127.19 2b3i n PRO 53 Ca 0.01 -0.83 0.00 0.00 -0.04 0.00 0.00 63.50 62.65 2b3i n PRO 53 Cb 0.28 -1.93 0.00 0.00 -0.04 0.00 0.00 33.50 31.81 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 2.73 0.49 0.14 0.55 0.00 -0.63 -4.89 120.51 118.90 2b3i n ALA 54 Ca 0.34 0.00 -0.00 0.00 0.00 0.00 0.00 53.44 53.78 2b3i n ALA 54 Cb 0.65 0.00 0.26 0.00 0.00 0.00 0.00 19.45 20.36 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 0.08 -9.24 0.00 3.38 -1.28 -3.45 115.31 104.80 2b3i h LEU 55 Ca 0.00 -0.03 -0.50 0.00 0.09 0.00 0.00 57.88 57.44 2b3i h LEU 55 Cb 0.00 -0.02 0.25 0.00 0.09 0.00 0.00 40.66 40.97 2b3i h LEU 55 CO 0.00 0.53 -1.98 -1.20 0.09 0.00 0.00 178.44 175.88 2b3i n SER 56 N -3.99 -3.33 -3.17 -0.43 7.64 -1.17 -4.99 113.62 104.18 2b3i n SER 56 Ca -0.02 0.03 0.05 0.00 1.01 0.00 0.00 58.87 59.94 2b3i n SER 56 Cb 0.49 -0.72 -0.02 0.00 -1.01 0.00 0.00 64.21 62.95 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 -1.30 -0.70 -0.30 6.43 2.47 0.02 -4.98 114.94 116.58 2b3i s ASN 57 Ca 0.44 0.47 -0.01 0.00 0.42 0.00 0.00 52.86 54.18 2b3i s ASN 57 Cb -0.03 1.60 0.22 0.00 -1.45 0.00 0.00 41.25 41.59 2b3i s ASN 57 CO 0.69 -0.13 1.96 1.07 -3.72 0.00 0.00 177.10 176.97 2b3i n THR 58 N 5.43 2.68 -2.99 -5.21 5.66 -1.26 -3.33 114.28 115.27 2b3i n THR 58 Ca -0.06 -1.55 -0.43 0.00 -3.05 0.00 0.00 64.05 58.96 2b3i n THR 58 Cb 0.53 -1.28 0.01 0.00 -1.55 0.00 0.00 70.33 68.04 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 0.31 4.21 -1.39 1.09 4.81 -1.26 -4.99 118.16 120.93 2b3i n LYS 59 Ca 0.29 -4.42 -0.52 0.00 -0.87 0.00 0.00 58.31 52.79 2b3i n LYS 59 Cb 0.63 -2.57 -0.09 0.00 0.02 0.00 0.00 35.03 33.01 2b3i n LYS 59 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 2b3i n LEU 60 N 1.92 1.61 -4.43 3.14 4.32 -1.26 -4.87 117.00 117.44 2b3i n LEU 60 Ca 0.27 0.43 -0.44 0.00 -0.02 0.00 0.00 56.01 56.26 2b3i n LEU 60 Cb 0.35 -1.15 -0.08 0.00 -1.62 0.00 0.00 43.42 40.92 2b3i n LEU 60 CO 0.69 -0.78 0.02 0.00 -1.22 0.00 0.00 177.39 176.11 2b3i s ALA 61 N 7.25 3.51 0.02 -1.18 0.00 -1.19 -4.93 121.76 125.24 2b3i s ALA 61 Ca 1.14 -1.90 -0.22 0.00 0.00 0.00 0.00 51.96 50.98 2b3i s ALA 61 Cb -1.04 -3.03 -0.16 0.00 0.00 0.00 0.00 23.12 18.89 2b3i s ALA 61 CO 0.53 -1.64 1.33 0.97 0.00 0.00 0.00 175.76 176.95 2b3i h ILE 62 N 5.72 1.35 0.00 0.00 6.09 -1.89 -3.38 117.51 125.40 2b3i h ILE 62 Ca -0.28 -1.21 -0.50 0.00 -1.37 0.00 0.00 64.86 61.50 2b3i h ILE 62 Cb 1.11 1.93 -0.09 0.00 0.47 0.00 0.00 36.82 40.25 2b3i h ILE 62 CO 0.83 0.34 1.74 0.00 -3.07 0.00 0.00 178.15 177.99 2b3i n ALA 63 N -2.38 0.29 -2.32 0.18 0.00 -1.26 -4.80 120.51 110.21 2b3i n ALA 63 Ca -0.07 -0.27 -0.42 0.00 0.00 0.00 0.00 53.44 52.69 2b3i n ALA 63 Cb 0.31 -2.25 -0.03 0.00 0.00 0.00 0.00 19.45 17.47 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 8.89 4.49 0.00 0.00 0.04 -1.26 -4.63 135.00 142.53 2b3i s PRO 64 Ca 1.35 1.73 0.00 0.00 0.04 0.00 0.00 61.00 64.12 2b3i s PRO 64 Cb -1.26 -3.33 0.00 0.00 0.04 0.00 0.00 34.50 29.95 2b3i s PRO 64 CO 0.49 -0.13 0.00 0.41 0.04 0.00 0.00 177.00 177.81 2b3i n GLY 65 N 2.78 -2.12 3.10 0.56 0.00 -1.26 -5.08 105.19 103.17 2b3i n GLY 65 Ca 0.07 0.69 0.04 0.00 0.00 0.00 0.00 46.02 46.81 2b3i n GLY 65 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2b3i s SER 66 N -3.78 -0.93 0.00 1.61 0.01 -1.26 -4.28 113.70 105.06 2b3i s SER 66 Ca 0.00 -0.06 0.00 0.00 1.31 0.00 0.00 55.95 57.20 2b3i s SER 66 Cb 0.00 1.46 0.00 0.00 0.21 0.00 0.00 66.02 67.69 2b3i s SER 66 CO 0.00 -0.15 0.24 0.49 0.41 0.00 0.00 173.24 174.23 2b3i n PHE 67 N 4.88 0.00 -3.92 2.43 3.01 -1.08 -4.98 117.46 117.81 2b3i n PHE 67 Ca 0.08 0.00 0.02 0.00 1.01 0.00 0.00 57.45 58.56 2b3i n PHE 67 Cb 0.57 0.00 0.01 0.00 -0.01 0.00 0.00 39.48 40.05 2b3i n PHE 67 CO 0.00 0.00 0.00 1.52 1.01 0.00 0.00 176.76 179.29 2b3i s TYR 68 N -0.48 0.02 0.47 1.38 -0.85 -1.16 -5.05 117.35 111.68 2b3i s TYR 68 Ca 0.00 -0.15 0.01 0.00 -0.52 0.00 0.00 57.07 56.41 2b3i s TYR 68 Cb 0.00 0.57 -0.01 0.00 0.38 0.00 0.00 41.96 42.90 2b3i s TYR 68 CO 0.00 -0.32 0.05 0.45 -1.52 0.00 0.00 175.55 174.21 2b3i n SER 69 N -0.98 2.63 -3.63 -0.18 2.88 -1.26 -1.39 113.62 111.68 2b3i n SER 69 Ca 0.01 -3.17 -0.12 0.00 -1.33 0.00 0.00 58.87 54.27 2b3i n SER 69 Cb 0.59 0.58 -0.07 0.00 -0.75 0.00 0.00 64.21 64.56 2b3i n SER 69 CO 0.00 0.00 0.00 0.68 -1.23 0.00 0.00 175.04 174.49 2b3i s VAL 70 N -2.89 0.00 -0.29 2.46 -7.23 -0.91 -4.97 120.40 106.57 2b3i s VAL 70 Ca 0.07 0.00 -0.15 0.00 -1.81 0.00 0.00 61.98 60.10 2b3i s VAL 70 Cb 0.00 -1.00 -0.03 0.00 0.56 0.00 0.00 36.38 35.91 2b3i s VAL 70 CO 0.05 0.00 0.35 -0.89 -0.31 0.00 0.00 175.10 174.30 2b3i s THR 71 N 0.40 5.19 0.50 5.32 2.01 -1.26 -0.59 115.64 127.21 2b3i s THR 71 Ca 0.01 0.39 0.07 0.00 0.31 0.00 0.00 61.69 62.47 2b3i s THR 71 Cb -0.05 -3.71 0.05 0.00 0.01 0.00 0.00 72.50 68.79 2b3i s THR 71 CO -0.03 0.10 0.69 -0.76 -0.69 0.00 0.00 174.62 173.93 2b3i s LEU 72 N 2.03 3.39 0.45 4.42 2.01 -0.37 -4.98 118.68 125.62 2b3i s LEU 72 Ca 0.13 -0.53 0.00 0.00 0.01 0.00 0.00 54.13 53.74 2b3i s LEU 72 Cb -0.16 -2.27 0.00 0.00 0.01 0.00 0.00 46.19 43.77 2b3i s LEU 72 CO 0.11 -1.07 0.00 0.61 1.01 0.00 0.00 176.35 177.01 2b3i n GLY 73 N -2.09 -1.45 3.28 -3.19 0.00 -1.26 -2.03 105.19 98.46 2b3i n GLY 73 Ca 0.11 0.27 -0.54 0.00 0.00 0.00 0.00 46.02 45.86 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 -3.49 0.29 -2.54 2.61 -1.04 -1.26 -4.00 114.28 104.85 2b3i n THR 74 Ca 0.00 -0.07 -0.36 0.00 -2.04 0.00 0.00 64.05 61.58 2b3i n THR 74 Cb 0.00 0.00 -0.04 0.00 -1.82 0.00 0.00 70.33 68.47 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 -0.15 4.06 0.00 -2.82 0.04 -1.26 -4.67 135.00 130.20 2b3i s PRO 75 Ca 0.82 1.48 0.00 0.00 0.04 0.00 0.00 61.00 63.34 2b3i s PRO 75 Cb -1.15 -2.42 0.00 0.00 0.04 0.00 0.00 34.50 30.98 2b3i s PRO 75 CO 0.54 -0.23 0.00 0.41 0.04 0.00 0.00 177.00 177.76 2b3i n GLY 76 N 0.18 0.97 3.40 0.56 0.00 -1.23 -4.90 105.19 104.16 2b3i n GLY 76 Ca 0.06 -2.04 -0.36 0.00 0.00 0.00 0.00 46.02 43.68 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 -1.06 4.02 -0.09 2.61 2.01 -1.26 -1.14 115.64 120.72 2b3i s THR 77 Ca 0.00 -0.33 -0.15 0.00 0.31 0.00 0.00 61.69 61.52 2b3i s THR 77 Cb 0.00 -2.90 -0.05 0.00 0.01 0.00 0.00 72.50 69.56 2b3i s THR 77 CO 0.00 0.32 0.38 -0.31 -0.69 0.00 0.00 174.62 174.32 2b3i s TYR 78 N 1.56 3.57 0.10 4.92 1.51 0.52 -4.67 117.35 124.86 2b3i s TYR 78 Ca 0.06 0.82 0.09 0.00 -1.01 0.00 0.00 57.07 57.02 2b3i s TYR 78 Cb -0.15 -2.38 -0.04 0.00 -0.11 0.00 0.00 41.96 39.28 2b3i s TYR 78 CO 0.02 0.36 -0.19 -1.54 -1.11 0.00 0.00 175.55 173.09 2b3i s SER 79 N -0.03 3.79 0.18 2.29 1.04 -1.24 0.37 113.70 120.10 2b3i s SER 79 Ca 0.22 -0.55 -0.02 0.00 0.48 0.00 0.00 55.95 56.08 2b3i s SER 79 Cb -0.15 -0.52 0.01 0.00 0.10 0.00 0.00 66.02 65.46 2b3i s SER 79 CO 0.09 0.20 0.28 2.22 0.98 0.00 0.00 173.24 177.01 2b3i n PHE 80 N 1.02 -1.12 -3.61 5.02 -1.74 -1.18 0.11 117.46 115.95 2b3i n PHE 80 Ca -0.16 -1.13 -0.04 0.00 -0.56 0.00 0.00 57.45 55.56 2b3i n PHE 80 Cb 0.53 0.32 -0.01 0.00 1.52 0.00 0.00 39.48 41.83 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 -4.33 -0.17 0.29 2.97 -0.85 -0.61 -3.38 117.35 111.27 2b3i s TYR 81 Ca 0.13 0.02 -0.12 0.00 -0.52 0.00 0.00 57.07 56.59 2b3i s TYR 81 Cb -0.01 0.56 -0.08 0.00 0.38 0.00 0.00 41.96 42.81 2b3i s TYR 81 CO 0.10 -0.47 0.65 0.00 -1.52 0.00 0.00 175.55 174.31 2b3i h THR 83 N 1.84 1.33 -0.02 0.00 2.02 -1.93 -3.18 112.91 112.97 2b3i h THR 83 Ca -0.47 -1.93 -0.08 0.00 0.77 0.00 0.00 66.41 64.70 2b3i h THR 83 Cb 1.17 2.48 0.01 0.00 -1.74 0.00 0.00 68.15 70.07 2b3i h THR 83 CO 0.67 0.44 -0.29 1.55 0.37 0.00 0.00 175.52 178.25 2b3i h PRO 84 N -0.97 0.23 -1.96 6.66 0.13 -1.95 -3.28 132.00 130.86 2b3i h PRO 84 Ca -0.00 -0.22 -0.45 0.00 -0.87 0.00 0.00 66.00 64.45 2b3i h PRO 84 Cb 0.73 0.06 -0.16 0.00 0.13 0.00 0.00 31.00 31.76 2b3i h PRO 84 CO 0.00 0.92 0.31 0.72 -0.23 0.00 0.00 178.00 179.73 2b3i n HIS 85 N -4.47 1.43 0.04 1.56 8.25 -1.26 -4.33 115.22 116.44 2b3i n HIS 85 Ca -0.09 -1.90 -0.09 0.00 -0.26 0.00 0.00 57.72 55.38 2b3i n HIS 85 Cb 0.51 -1.37 -0.13 0.00 1.12 0.00 0.00 29.99 30.13 2b3i n HIS 85 CO 0.00 0.00 0.00 0.07 0.64 0.00 0.00 176.34 177.05 2b3i h ARG 86 N 2.87 0.05 0.00 -0.41 0.11 -1.61 -2.89 114.38 112.50 2b3i h ARG 86 Ca 0.36 -0.09 -0.05 0.00 0.10 0.00 0.00 59.98 60.30 2b3i h ARG 86 Cb 0.82 0.03 -0.01 0.00 1.11 0.00 0.00 29.97 31.92 2b3i h ARG 86 CO 0.80 0.89 -1.85 0.41 0.10 0.00 0.00 179.97 180.33 2b3i n GLY 87 N 1.46 -1.09 0.10 0.08 0.00 -1.26 -4.02 105.19 100.46 2b3i n GLY 87 Ca -0.07 -0.43 0.10 0.00 0.00 0.00 0.00 46.02 45.62 2b3i n GLY 87 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2b3i n ALA 88 N -2.31 1.48 -1.21 4.61 0.00 -1.25 -4.87 120.51 116.96 2b3i n ALA 88 Ca -0.07 0.08 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2b3i n ALA 88 Cb 0.65 -1.31 0.00 0.00 0.00 0.00 0.00 19.45 18.79 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 -0.39 0.89 2.92 0.00 0.00 -1.25 -4.95 105.19 102.42 2b3i n GLY 89 Ca 0.01 -0.39 -0.29 0.00 0.00 0.00 0.00 46.02 45.36 2b3i n GLY 89 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 2b3i s MET 90 N -2.80 2.48 0.51 1.61 0.00 -1.09 -4.78 119.30 115.23 2b3i s MET 90 Ca 0.00 -3.26 0.05 0.00 0.00 0.00 0.00 55.69 52.48 2b3i s MET 90 Cb 0.00 -3.46 0.01 0.00 0.00 0.00 0.00 34.83 31.38 2b3i s MET 90 CO 0.00 -1.26 0.29 0.08 0.00 0.00 0.00 175.02 174.13 2b3i s VAL 91 N -1.31 1.71 0.13 10.11 1.01 -1.26 -2.46 120.40 128.32 2b3i s VAL 91 Ca 0.24 -1.61 -0.24 0.00 0.00 0.00 0.00 61.98 60.37 2b3i s VAL 91 Cb -0.07 -2.32 0.08 0.00 0.00 0.00 0.00 36.38 34.07 2b3i s VAL 91 CO -0.14 0.00 1.10 -0.83 0.00 0.00 0.00 175.10 175.22 2b3i s GLY 92 N -4.14 -0.03 0.15 4.51 0.00 -1.22 -4.07 107.32 102.53 2b3i s GLY 92 Ca 0.30 -0.11 -0.15 0.00 0.00 0.00 0.00 44.72 44.76 2b3i s GLY 92 CO 0.18 2.43 0.41 -1.59 0.00 0.00 0.00 173.10 174.53 2b3i s THR 93 N -2.32 0.06 -0.19 0.90 2.01 -0.76 -3.09 115.64 112.25 2b3i s THR 93 Ca 0.21 -0.77 -0.07 0.00 0.31 0.00 0.00 61.69 61.37 2b3i s THR 93 Cb -0.01 -1.38 0.08 0.00 0.01 0.00 0.00 72.50 71.20 2b3i s THR 93 CO 0.03 -0.27 0.41 -0.63 -0.69 0.00 0.00 174.62 173.46 2b3i s ILE 94 N -3.85 -0.47 0.02 1.82 1.01 0.16 -2.47 121.20 117.41 2b3i s ILE 94 Ca 0.07 0.16 0.00 0.00 0.00 0.00 0.00 60.65 60.87 2b3i s ILE 94 Cb 0.01 -0.64 -0.04 0.00 0.01 0.00 0.00 42.46 41.81 2b3i s ILE 94 CO -0.08 0.07 0.09 -0.89 0.00 0.00 0.00 174.94 174.13 2b3i s THR 95 N 2.28 4.75 -0.58 2.92 2.01 -0.00 0.19 115.64 127.21 2b3i s THR 95 Ca -0.04 -0.47 0.06 0.00 0.31 0.00 0.00 61.69 61.55 2b3i s THR 95 Cb -0.11 -3.20 0.22 0.00 0.01 0.00 0.00 72.50 69.41 2b3i s THR 95 CO -0.12 0.29 0.58 0.52 -0.69 0.00 0.00 174.62 175.20 2b3i n VAL 96 N 0.98 1.07 1.91 3.82 0.31 -0.30 0.19 118.33 126.32 2b3i n VAL 96 Ca -0.12 -4.64 0.16 0.00 -0.01 0.00 0.00 64.34 59.73 2b3i n VAL 96 Cb 0.52 -2.03 0.87 0.00 -0.91 0.00 0.00 33.84 32.29 2b3i n VAL 96 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72