#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 6.52 0.47 0.00 0.01 -1.26 -4.74 113.70 114.69 2b3i s SER 2 Ca 0.00 0.87 0.03 0.00 1.31 0.00 0.00 55.95 58.16 2b3i s SER 2 Cb 0.00 -2.21 -0.03 0.00 0.21 0.00 0.00 66.02 63.99 2b3i s SER 2 CO 0.00 -0.21 0.03 0.68 0.41 0.00 0.00 173.24 174.15 2b3i s VAL 3 N -2.08 1.18 0.11 3.43 -7.23 -1.20 -5.05 120.40 109.56 2b3i s VAL 3 Ca 0.47 -2.00 -0.09 0.00 -1.81 0.00 0.00 61.98 58.55 2b3i s VAL 3 Cb -0.11 -2.35 -0.00 0.00 0.56 0.00 0.00 36.38 34.48 2b3i s VAL 3 CO 0.28 0.00 0.22 0.00 -0.31 0.00 0.00 175.10 175.29 2b3i s GLN 4 N -3.82 0.94 -0.13 4.82 -2.07 -1.26 -1.42 119.66 116.72 2b3i s GLN 4 Ca 0.15 -1.01 0.00 0.00 -1.82 0.00 0.00 55.36 52.68 2b3i s GLN 4 Cb 0.03 0.36 0.02 0.00 -1.09 0.00 0.00 33.01 32.33 2b3i s GLN 4 CO 0.08 -0.32 -0.13 0.42 -1.32 0.00 0.00 175.29 174.03 2b3i s ILE 5 N -3.89 1.43 0.03 3.63 -1.09 0.50 -4.61 121.20 117.19 2b3i s ILE 5 Ca 0.08 -0.55 -0.13 0.00 -2.23 0.00 0.00 60.65 57.82 2b3i s ILE 5 Cb 0.04 -1.35 -0.06 0.00 -1.58 0.00 0.00 42.46 39.51 2b3i s ILE 5 CO -0.08 0.43 0.41 -0.54 -1.23 0.00 0.00 174.94 173.93 2b3i s LYS 6 N 1.44 3.87 -0.36 2.79 1.02 0.50 0.15 119.74 129.16 2b3i s LYS 6 Ca 0.03 0.34 0.01 0.00 0.02 0.00 0.00 55.97 56.38 2b3i s LYS 6 Cb -0.13 -3.14 0.10 0.00 -0.52 0.00 0.00 37.83 34.14 2b3i s LYS 6 CO -0.08 0.64 0.09 -1.64 -0.92 0.00 0.00 175.35 173.44 2b3i s MET 7 N -1.37 1.73 0.00 1.68 -1.94 0.57 0.75 119.30 120.73 2b3i s MET 7 Ca 0.27 -1.81 0.00 0.00 -1.71 0.00 0.00 55.69 52.44 2b3i s MET 7 Cb -0.16 -3.33 0.00 0.00 2.01 0.00 0.00 34.83 33.36 2b3i s MET 7 CO 0.15 -0.96 0.00 0.41 -0.01 0.00 0.00 175.02 174.61 2b3i n GLY 8 N 4.39 2.67 3.91 -0.03 0.00 0.25 0.46 105.19 116.85 2b3i n GLY 8 Ca 0.00 -1.57 -0.20 0.00 0.00 0.00 0.00 46.02 44.25 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 -1.09 4.03 -1.12 2.61 -4.23 0.52 -4.44 115.64 111.92 2b3i s THR 9 Ca 0.00 -1.20 0.11 0.00 -1.18 0.00 0.00 61.69 59.42 2b3i s THR 9 Cb 0.00 -3.37 0.12 0.00 1.34 0.00 0.00 72.50 70.59 2b3i s THR 9 CO 0.00 -0.21 1.33 -0.67 -0.54 0.00 0.00 174.62 174.53 2b3i n ASP 10 N -1.45 0.00 -1.75 3.99 2.03 -1.26 -2.07 116.55 116.04 2b3i n ASP 10 Ca -0.03 0.40 -0.15 0.00 0.52 0.00 0.00 54.79 55.53 2b3i n ASP 10 Cb 0.59 -0.44 0.09 0.00 -0.72 0.00 0.00 41.12 40.63 2b3i n ASP 10 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 2b3i n LYS 11 N -1.44 1.75 -2.02 -0.67 5.02 -1.26 -4.82 118.16 114.72 2b3i n LYS 11 Ca 0.03 -1.72 -0.05 0.00 -2.02 0.00 0.00 58.31 54.56 2b3i n LYS 11 Cb 0.12 -1.67 -0.01 0.00 -0.02 0.00 0.00 35.03 33.45 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 -0.30 -1.44 -4.14 2.13 4.01 -0.88 -4.88 117.16 111.66 2b3i n TYR 12 Ca 0.34 0.00 -0.35 0.00 -0.16 0.00 0.00 57.90 57.73 2b3i n TYR 12 Cb 1.04 -1.63 -0.13 0.00 -0.31 0.00 0.00 39.34 38.32 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 -1.95 3.00 -0.41 -0.72 0.00 -1.24 -4.91 121.76 115.54 2b3i s ALA 13 Ca 0.00 -0.96 -0.29 0.00 0.00 0.00 0.00 51.96 50.71 2b3i s ALA 13 Cb 0.00 -1.71 0.01 0.00 0.00 0.00 0.00 23.12 21.42 2b3i s ALA 13 CO 0.00 -0.08 1.41 -1.25 0.00 0.00 0.00 175.76 175.84 2b3i s PRO 14 N 0.88 3.57 -0.08 0.00 0.04 -1.26 -0.35 135.00 137.80 2b3i s PRO 14 Ca 0.00 0.94 -0.31 0.00 0.04 0.00 0.00 61.00 61.68 2b3i s PRO 14 Cb -0.14 -4.03 0.09 0.00 0.04 0.00 0.00 34.50 30.46 2b3i s PRO 14 CO 0.02 -1.57 0.77 -0.48 0.04 0.00 0.00 177.00 175.78 2b3i s LEU 15 N 5.44 -0.57 -0.09 -3.56 0.05 -1.26 -4.50 118.68 114.20 2b3i s LEU 15 Ca 0.61 0.60 -0.27 0.00 0.05 0.00 0.00 54.13 55.13 2b3i s LEU 15 Cb -0.14 2.34 -0.02 0.00 -2.05 0.00 0.00 46.19 46.32 2b3i s LEU 15 CO 0.33 -0.54 0.85 -0.31 -0.55 0.00 0.00 176.35 176.13 2b3i s TYR 16 N -1.25 3.54 -0.11 3.48 2.02 -1.26 0.87 117.35 124.65 2b3i s TYR 16 Ca -0.08 1.41 0.02 0.00 -0.37 0.00 0.00 57.07 58.06 2b3i s TYR 16 Cb -0.00 -3.00 0.01 0.00 -0.40 0.00 0.00 41.96 38.57 2b3i s TYR 16 CO 0.07 -0.08 -0.17 -2.00 -1.57 0.00 0.00 175.55 171.80 2b3i s GLU 17 N 1.43 2.36 0.94 -0.62 2.12 0.23 -2.92 118.70 122.24 2b3i s GLU 17 Ca 0.43 -0.62 -0.16 0.00 0.36 0.00 0.00 54.97 54.98 2b3i s GLU 17 Cb -0.18 -1.96 0.23 0.00 0.26 0.00 0.00 34.13 32.48 2b3i s GLU 17 CO 0.19 -0.02 1.04 -0.35 -0.54 0.00 0.00 175.26 175.57 2b3i n PRO 18 N 4.08 -1.96 -0.65 4.30 -0.04 -1.26 0.19 135.00 139.66 2b3i n PRO 18 Ca -0.19 -1.63 -0.04 0.00 -0.04 0.00 0.00 63.50 61.59 2b3i n PRO 18 Cb 0.51 -1.28 0.19 0.00 -0.04 0.00 0.00 33.50 32.88 2b3i n PRO 18 CO 0.00 0.00 0.00 0.36 -0.04 0.00 0.00 175.50 175.82 2b3i n LYS 19 N -3.87 2.68 0.00 0.54 2.85 -1.15 -4.83 118.16 114.38 2b3i n LYS 19 Ca 0.14 -1.91 0.00 0.00 -1.05 0.00 0.00 58.31 55.48 2b3i n LYS 19 Cb 0.50 -1.87 0.00 0.00 -0.65 0.00 0.00 35.03 33.01 2b3i n LYS 19 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 2b3i n ALA 20 N -0.02 0.00 -3.16 0.58 0.00 -1.26 -4.48 120.51 112.16 2b3i n ALA 20 Ca 0.26 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.58 2b3i n ALA 20 Cb 1.02 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 20.36 2b3i n ALA 20 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.50 176.33 2b3i s LEU 21 N 0.00 1.07 0.00 0.00 2.96 -0.78 -4.95 118.68 116.98 2b3i s LEU 21 Ca 0.00 0.29 0.04 0.00 -0.22 0.00 0.00 54.13 54.24 2b3i s LEU 21 Cb 0.00 0.94 -0.01 0.00 0.50 0.00 0.00 46.19 47.62 2b3i s LEU 21 CO 0.00 -0.22 -0.11 -0.55 -1.32 0.00 0.00 176.35 174.14 2b3i s SER 22 N -0.47 1.35 0.14 3.68 0.15 -1.26 -1.05 113.70 116.24 2b3i s SER 22 Ca -0.06 -0.27 -0.02 0.00 0.70 0.00 0.00 55.95 56.30 2b3i s SER 22 Cb -0.04 -0.13 0.01 0.00 -1.71 0.00 0.00 66.02 64.16 2b3i s SER 22 CO 0.01 0.10 0.22 2.30 1.20 0.00 0.00 173.24 177.07 2b3i n ILE 23 N 2.54 0.00 -4.63 6.45 -5.35 0.52 -4.87 119.36 114.02 2b3i n ILE 23 Ca -0.15 -0.63 -0.28 0.00 -0.27 0.00 0.00 62.75 61.42 2b3i n ILE 23 Cb 0.56 0.42 -0.10 0.00 -1.74 0.00 0.00 39.64 38.78 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 -1.85 3.64 -0.49 7.28 0.01 -1.26 0.21 113.70 121.24 2b3i s SER 24 Ca 0.10 -1.48 -0.27 0.00 1.31 0.00 0.00 55.95 55.61 2b3i s SER 24 Cb -0.01 0.01 -0.02 0.00 0.21 0.00 0.00 66.02 66.21 2b3i s SER 24 CO 0.07 -0.64 1.84 0.00 0.41 0.00 0.00 173.24 174.92 2b3i s ALA 25 N -2.89 2.45 0.00 1.44 0.00 -1.22 -1.44 121.76 120.10 2b3i s ALA 25 Ca 0.25 -0.26 0.00 0.00 0.00 0.00 0.00 51.96 51.95 2b3i s ALA 25 Cb 0.07 -4.18 0.00 0.00 0.00 0.00 0.00 23.12 19.01 2b3i s ALA 25 CO 0.13 -3.38 0.00 0.41 0.00 0.00 0.00 175.76 172.92 2b3i n GLY 26 N 5.58 0.97 3.93 0.00 0.00 -0.58 -4.89 105.19 110.19 2b3i n GLY 26 Ca 0.22 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.96 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 -0.98 4.09 0.20 1.61 1.11 -0.52 -4.79 116.67 117.39 2b3i s ASP 27 Ca 0.00 0.43 0.09 0.00 0.18 0.00 0.00 52.55 53.25 2b3i s ASP 27 Cb 0.00 -0.79 -0.05 0.00 1.07 0.00 0.00 42.92 43.15 2b3i s ASP 27 CO 0.00 -2.11 -0.17 -0.89 1.18 0.00 0.00 175.17 173.17 2b3i s THR 28 N -3.57 1.91 -0.19 -1.27 2.01 -1.26 -1.17 115.64 112.11 2b3i s THR 28 Ca 0.66 -2.12 -0.02 0.00 0.31 0.00 0.00 61.69 60.52 2b3i s THR 28 Cb -0.08 -2.01 0.05 0.00 0.01 0.00 0.00 72.50 70.47 2b3i s THR 28 CO 0.49 -0.44 -0.00 -0.69 -0.69 0.00 0.00 174.62 173.29 2b3i s VAL 29 N -2.49 0.82 0.48 3.82 1.01 0.16 -3.23 120.40 120.96 2b3i s VAL 29 Ca 0.21 -0.65 -0.02 0.00 0.00 0.00 0.00 61.98 61.51 2b3i s VAL 29 Cb -0.04 -1.19 -0.01 0.00 0.00 0.00 0.00 36.38 35.14 2b3i s VAL 29 CO 0.08 -0.09 0.74 -0.70 0.00 0.00 0.00 175.10 175.13 2b3i s GLU 30 N 1.73 3.15 -0.06 2.72 2.12 -0.50 -2.10 118.70 125.76 2b3i s GLU 30 Ca -0.01 -0.23 -0.02 0.00 0.36 0.00 0.00 54.97 55.07 2b3i s GLU 30 Cb -0.17 -2.46 0.04 0.00 0.26 0.00 0.00 34.13 31.80 2b3i s GLU 30 CO -0.07 -0.33 0.12 -0.06 -0.54 0.00 0.00 175.26 174.38 2b3i s PHE 31 N -2.68 -0.10 0.20 5.30 0.40 -0.61 0.19 117.98 120.69 2b3i s PHE 31 Ca 0.49 0.44 0.09 0.00 -0.60 0.00 0.00 56.93 57.35 2b3i s PHE 31 Cb -0.10 -0.26 -0.04 0.00 0.51 0.00 0.00 43.02 43.13 2b3i s PHE 31 CO 0.41 -0.20 -0.18 0.54 0.70 0.00 0.00 175.22 176.48 2b3i s VAL 32 N 1.81 1.99 -0.17 -0.44 0.11 0.41 -0.98 120.40 123.12 2b3i s VAL 32 Ca -0.01 -2.11 -0.05 0.00 -2.93 0.00 0.00 61.98 56.88 2b3i s VAL 32 Cb -0.12 -2.02 -0.03 0.00 -1.53 0.00 0.00 36.38 32.68 2b3i s VAL 32 CO -0.05 -0.39 -0.01 -0.32 -3.33 0.00 0.00 175.10 171.01 2b3i s MET 33 N -3.15 3.73 -0.09 1.54 1.75 -1.26 -0.31 119.30 121.50 2b3i s MET 33 Ca 0.21 -0.48 -0.04 0.00 -1.25 0.00 0.00 55.69 54.12 2b3i s MET 33 Cb -0.04 -3.01 -0.01 0.00 2.84 0.00 0.00 34.83 34.60 2b3i s MET 33 CO 0.09 0.21 -0.09 -0.91 -0.65 0.00 0.00 175.02 173.67 2b3i h ASN 34 N 6.84 0.00 -0.02 1.11 4.21 -0.20 -3.46 115.58 124.06 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 1.18 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.38 2b3i h ASN 34 CO 0.64 0.48 0.00 2.29 -1.29 0.00 0.00 177.43 179.55 2b3i n LYS 35 N -3.92 0.00 -3.29 0.81 0.00 -1.14 -4.99 118.16 105.63 2b3i n LYS 35 Ca -0.03 0.00 -0.22 0.00 -0.00 0.00 0.00 58.31 58.05 2b3i n LYS 35 Cb 0.13 0.00 -0.00 0.00 -0.00 0.00 0.00 35.03 35.16 2b3i n LYS 35 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.40 178.73 2b3i n VAL 36 N 0.00 -0.96 -1.95 0.58 0.24 -1.26 -4.54 118.33 110.44 2b3i n VAL 36 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 2b3i n VAL 36 Cb 0.00 -1.81 0.00 0.00 -1.47 0.00 0.00 33.84 30.56 2b3i n VAL 36 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2b3i n GLY 37 N -1.14 1.03 2.51 7.63 0.00 -1.26 -4.84 105.19 109.12 2b3i n GLY 37 Ca -0.02 -1.96 -0.20 0.00 0.00 0.00 0.00 46.02 43.84 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 -0.56 -1.66 0.00 1.61 -0.04 -1.26 -5.15 135.00 127.94 2b3i n PRO 38 Ca 0.00 -1.30 0.00 0.00 -0.04 0.00 0.00 63.50 62.16 2b3i n PRO 38 Cb 0.00 -1.02 0.00 0.00 -0.04 0.00 0.00 33.50 32.44 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 -3.67 0.00 0.00 0.54 8.25 -1.26 -4.98 115.22 114.10 2b3i n HIS 39 Ca 0.11 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.57 2b3i n HIS 39 Cb 0.40 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.51 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 -3.40 0.41 6.94 -1.26 -3.64 115.26 114.31 2b3i n ASN 40 Ca 0.00 0.00 -0.26 0.00 -0.02 0.00 0.00 54.58 54.30 2b3i n ASN 40 Cb 0.00 0.00 -0.08 0.00 -2.36 0.00 0.00 39.78 37.34 2b3i n ASN 40 CO 0.00 0.00 0.00 0.52 -1.03 0.00 0.00 177.26 176.75 2b3i n VAL 41 N -0.05 1.25 -3.13 3.53 0.31 -1.18 -4.80 118.33 114.26 2b3i n VAL 41 Ca 0.00 -4.76 -0.45 0.00 -0.01 0.00 0.00 64.34 59.12 2b3i n VAL 41 Cb 0.00 -2.05 -0.02 0.00 -0.91 0.00 0.00 33.84 30.86 2b3i n VAL 41 CO 0.00 0.00 0.00 -0.63 -1.32 0.00 0.00 176.83 174.88 2b3i s ILE 42 N -1.90 5.16 0.82 2.52 1.01 -1.23 -2.18 121.20 125.41 2b3i s ILE 42 Ca 0.37 -1.97 -0.14 0.00 0.00 0.00 0.00 60.65 58.91 2b3i s ILE 42 Cb 0.13 -4.61 0.04 0.00 0.01 0.00 0.00 42.46 38.03 2b3i s ILE 42 CO -0.06 -1.25 0.83 0.49 0.00 0.00 0.00 174.94 174.94 2b3i n PHE 43 N 5.29 0.05 -0.08 3.97 3.72 -1.26 -2.65 117.46 126.51 2b3i n PHE 43 Ca 0.17 0.35 -0.21 0.00 -0.05 0.00 0.00 57.45 57.71 2b3i n PHE 43 Cb 0.48 -1.98 -0.12 0.00 -0.94 0.00 0.00 39.48 36.92 2b3i n PHE 43 CO 0.00 0.00 0.00 0.22 -0.05 0.00 0.00 176.76 176.93 2b3i h ASP 44 N -0.93 0.10 0.00 4.37 1.82 -0.04 -3.45 116.42 118.28 2b3i h ASP 44 Ca -0.45 -0.64 0.00 0.00 -0.39 0.00 0.00 57.03 55.55 2b3i h ASP 44 Cb 1.31 -0.03 0.00 0.00 0.68 0.00 0.00 39.33 41.29 2b3i h ASP 44 CO 0.42 1.52 0.00 0.29 -1.61 0.00 0.00 179.24 179.86 2b3i n LYS 45 N -4.27 0.00 -4.26 0.28 5.02 -1.22 -4.87 118.16 108.84 2b3i n LYS 45 Ca -0.30 0.00 -0.19 0.00 -2.02 0.00 0.00 58.31 55.80 2b3i n LYS 45 Cb 0.74 0.00 -0.11 0.00 -0.02 0.00 0.00 35.03 35.64 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 -1.49 1.45 0.89 -0.18 -7.23 -1.26 -3.78 120.40 108.80 2b3i s VAL 46 Ca 0.00 -1.70 -0.12 0.00 -1.81 0.00 0.00 61.98 58.35 2b3i s VAL 46 Cb 0.00 -1.55 0.12 0.00 0.56 0.00 0.00 36.38 35.51 2b3i s VAL 46 CO 0.00 -0.34 1.13 -2.16 -0.31 0.00 0.00 175.10 173.42 2b3i s PRO 47 N -2.52 1.35 0.32 4.82 0.04 -1.26 -4.77 135.00 132.98 2b3i s PRO 47 Ca 0.09 0.36 0.00 0.00 0.04 0.00 0.00 61.00 61.49 2b3i s PRO 47 Cb -0.06 -1.86 0.00 0.00 0.04 0.00 0.00 34.50 32.62 2b3i s PRO 47 CO 0.04 -2.07 0.00 0.00 0.04 0.00 0.00 177.00 175.01 2b3i n ALA 48 N -3.69 -0.91 -0.93 8.56 0.00 -1.26 -4.04 120.51 118.23 2b3i n ALA 48 Ca 0.07 0.11 -0.15 0.00 0.00 0.00 0.00 53.44 53.46 2b3i n ALA 48 Cb 0.59 -0.32 0.00 0.00 0.00 0.00 0.00 19.45 19.73 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 -1.61 3.83 0.63 0.00 0.00 -1.26 -4.91 105.19 101.87 2b3i n GLY 49 Ca 0.00 -1.06 -0.05 0.00 0.00 0.00 0.00 46.02 44.91 2b3i n GLY 49 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2b3i n GLU 50 N 0.74 -0.29 -3.58 1.61 4.71 -1.26 -5.03 120.64 117.54 2b3i n GLU 50 Ca 0.29 -0.33 -0.27 0.00 -0.01 0.00 0.00 57.16 56.84 2b3i n GLU 50 Cb 0.58 -0.23 -0.10 0.00 -1.01 0.00 0.00 31.44 30.69 2b3i n GLU 50 CO 0.00 0.00 0.00 0.43 0.09 0.00 0.00 177.13 177.65 2b3i n SER 51 N -3.15 3.11 -0.02 1.62 7.64 -1.26 -4.89 113.62 116.67 2b3i n SER 51 Ca 0.03 -3.27 -0.12 0.00 1.01 0.00 0.00 58.87 56.52 2b3i n SER 51 Cb 0.09 -0.70 -0.10 0.00 -1.01 0.00 0.00 64.21 62.50 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 4.67 -0.06 0.00 -0.43 0.00 -1.96 0.34 119.26 121.82 2b3i h ALA 52 Ca 0.18 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 54.76 2b3i h ALA 52 Cb 0.72 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.53 2b3i h ALA 52 CO 0.75 -0.15 0.00 -0.35 0.00 0.00 0.00 179.25 179.50 2b3i n PRO 53 N -4.77 0.75 -0.11 0.00 -0.04 -1.26 -2.67 135.00 126.90 2b3i n PRO 53 Ca -0.08 0.00 -0.22 0.00 -0.04 0.00 0.00 63.50 63.16 2b3i n PRO 53 Cb 0.33 -1.49 -0.07 0.00 -0.04 0.00 0.00 33.50 32.22 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 -0.99 1.34 -0.17 0.55 0.00 -1.20 -4.43 120.51 115.62 2b3i n ALA 54 Ca 0.18 -0.91 0.18 0.00 0.00 0.00 0.00 53.44 52.88 2b3i n ALA 54 Cb 0.08 0.15 0.54 0.00 0.00 0.00 0.00 19.45 20.23 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 -0.88 0.32 -9.03 0.00 3.38 -0.90 -3.43 115.31 104.77 2b3i h LEU 55 Ca -0.47 0.02 -0.55 0.00 0.09 0.00 0.00 57.88 56.98 2b3i h LEU 55 Cb 1.38 -0.04 0.24 0.00 0.09 0.00 0.00 40.66 42.33 2b3i h LEU 55 CO -0.29 0.15 -1.87 -1.20 0.09 0.00 0.00 178.44 175.33 2b3i n SER 56 N -4.46 -5.71 -3.18 -0.43 7.64 -1.09 -4.96 113.62 101.43 2b3i n SER 56 Ca 0.15 0.17 0.02 0.00 1.01 0.00 0.00 58.87 60.23 2b3i n SER 56 Cb 0.61 -0.76 -0.01 0.00 -1.01 0.00 0.00 64.21 63.04 2b3i n SER 56 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 2b3i s ASN 57 N -1.04 -1.34 -0.26 6.43 0.01 -0.93 -4.96 114.94 112.84 2b3i s ASN 57 Ca 0.40 0.01 -0.02 0.00 -0.71 0.00 0.00 52.86 52.55 2b3i s ASN 57 Cb -0.16 1.90 0.10 0.00 0.41 0.00 0.00 41.25 43.49 2b3i s ASN 57 CO 0.81 -0.29 2.33 1.07 -1.51 0.00 0.00 177.10 179.51 2b3i n THR 58 N 5.31 2.77 -3.62 1.60 5.66 -1.26 -3.13 114.28 121.61 2b3i n THR 58 Ca 0.05 -1.71 -0.39 0.00 -3.05 0.00 0.00 64.05 58.95 2b3i n THR 58 Cb 0.54 -1.48 -0.08 0.00 -1.55 0.00 0.00 70.33 67.75 2b3i n THR 58 CO 0.00 0.00 0.00 -0.75 -3.05 0.00 0.00 175.07 171.27 2b3i s LYS 59 N -1.20 2.79 -0.88 1.09 2.20 -1.26 -5.01 119.74 117.46 2b3i s LYS 59 Ca 0.35 -2.44 -0.23 0.00 -0.36 0.00 0.00 55.97 53.29 2b3i s LYS 59 Cb 0.24 -3.90 -0.22 0.00 -1.51 0.00 0.00 37.83 32.43 2b3i s LYS 59 CO -0.05 -1.20 2.45 1.47 -0.36 0.00 0.00 175.35 177.66 2b3i n LEU 60 N 3.73 0.34 -4.51 5.43 -0.00 -1.25 -4.79 117.00 115.95 2b3i n LEU 60 Ca 0.08 -0.39 -0.42 0.00 -0.00 0.00 0.00 56.01 55.28 2b3i n LEU 60 Cb 0.40 -1.03 -0.03 0.00 -0.00 0.00 0.00 43.42 42.76 2b3i n LEU 60 CO 0.34 -1.35 1.08 0.00 -0.00 0.00 0.00 177.39 177.47 2b3i s ALA 61 N 7.75 2.94 -0.07 1.47 0.00 -1.24 -4.84 121.76 127.77 2b3i s ALA 61 Ca 1.22 -1.90 -0.19 0.00 0.00 0.00 0.00 51.96 51.09 2b3i s ALA 61 Cb -0.79 -4.16 -0.15 0.00 0.00 0.00 0.00 23.12 18.02 2b3i s ALA 61 CO 0.42 -3.16 0.73 0.82 0.00 0.00 0.00 175.76 174.56 2b3i h ILE 62 N 6.15 0.83 0.00 0.00 1.08 -1.92 -3.41 117.51 120.24 2b3i h ILE 62 Ca -0.12 -1.26 -0.50 0.00 -0.39 0.00 0.00 64.86 62.59 2b3i h ILE 62 Cb 1.04 1.45 -0.09 0.00 -3.07 0.00 0.00 36.82 36.15 2b3i h ILE 62 CO 1.26 0.24 1.74 0.00 -0.69 0.00 0.00 178.15 180.70 2b3i n ALA 63 N -2.61 0.29 -2.42 1.87 0.00 -1.26 -4.80 120.51 111.58 2b3i n ALA 63 Ca -0.07 -0.28 -0.42 0.00 0.00 0.00 0.00 53.44 52.68 2b3i n ALA 63 Cb 0.26 -2.25 -0.03 0.00 0.00 0.00 0.00 19.45 17.43 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 8.91 4.47 0.00 0.00 0.04 -1.26 -4.76 135.00 142.39 2b3i s PRO 64 Ca 1.35 1.72 0.00 0.00 0.04 0.00 0.00 61.00 64.11 2b3i s PRO 64 Cb -1.25 -3.35 0.00 0.00 0.04 0.00 0.00 34.50 29.94 2b3i s PRO 64 CO 0.49 -0.19 0.00 0.41 0.04 0.00 0.00 177.00 177.74 2b3i n GLY 65 N 3.03 0.00 2.43 0.56 0.00 -1.26 -5.06 105.19 104.89 2b3i n GLY 65 Ca 0.08 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.07 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 -3.02 0.00 1.61 2.88 -1.26 -4.91 113.62 108.92 2b3i n SER 66 Ca 0.00 1.13 0.00 0.00 -1.33 0.00 0.00 58.87 58.67 2b3i n SER 66 Cb 0.00 -4.51 0.00 0.00 -0.75 0.00 0.00 64.21 58.95 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 1.08 0.00 -3.82 0.66 3.01 -0.16 -4.92 117.46 113.31 2b3i n PHE 67 Ca -0.22 0.00 -0.02 0.00 1.01 0.00 0.00 57.45 58.22 2b3i n PHE 67 Cb 0.33 0.00 0.01 0.00 -0.01 0.00 0.00 39.48 39.81 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 -0.78 -0.01 0.29 1.38 -0.85 -1.17 -5.03 117.35 111.19 2b3i s TYR 68 Ca 0.00 -0.31 0.11 0.00 -0.52 0.00 0.00 57.07 56.36 2b3i s TYR 68 Cb 0.00 0.65 -0.05 0.00 0.38 0.00 0.00 41.96 42.94 2b3i s TYR 68 CO 0.00 -0.77 -0.15 -1.12 -1.52 0.00 0.00 175.55 171.99 2b3i s SER 69 N -3.24 3.75 -0.13 -0.18 0.01 -1.26 -1.57 113.70 111.09 2b3i s SER 69 Ca 0.18 -1.00 -0.12 0.00 1.31 0.00 0.00 55.95 56.32 2b3i s SER 69 Cb -0.01 -0.38 0.03 0.00 0.21 0.00 0.00 66.02 65.87 2b3i s SER 69 CO 0.03 -0.01 0.34 0.68 0.41 0.00 0.00 173.24 174.69 2b3i s VAL 70 N -2.50 0.00 -0.13 3.43 -7.23 -0.89 -4.98 120.40 108.09 2b3i s VAL 70 Ca 0.31 -0.01 -0.06 0.00 -1.81 0.00 0.00 61.98 60.41 2b3i s VAL 70 Cb -0.04 -0.48 -0.04 0.00 0.56 0.00 0.00 36.38 36.38 2b3i s VAL 70 CO 0.16 -0.01 0.07 -0.89 -0.31 0.00 0.00 175.10 174.13 2b3i s THR 71 N 0.15 4.90 0.44 5.32 2.01 -1.26 0.37 115.64 127.58 2b3i s THR 71 Ca -0.00 -0.01 0.06 0.00 0.31 0.00 0.00 61.69 62.05 2b3i s THR 71 Cb -0.02 -3.14 -0.04 0.00 0.01 0.00 0.00 72.50 69.30 2b3i s THR 71 CO 0.01 0.56 0.14 -0.76 -0.69 0.00 0.00 174.62 173.87 2b3i s LEU 72 N -0.47 2.88 0.26 4.42 1.02 -0.31 -4.99 118.68 121.48 2b3i s LEU 72 Ca 0.10 -1.26 0.00 0.00 0.02 0.00 0.00 54.13 52.99 2b3i s LEU 72 Cb -0.12 -1.17 0.00 0.00 0.02 0.00 0.00 46.19 44.92 2b3i s LEU 72 CO 0.02 -0.64 0.00 0.61 0.02 0.00 0.00 176.35 176.36 2b3i n GLY 73 N -1.24 -0.83 3.65 -3.19 0.00 -1.26 -1.53 105.19 100.78 2b3i n GLY 73 Ca -0.05 0.13 -0.45 0.00 0.00 0.00 0.00 46.02 45.65 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 -3.16 1.27 -2.54 2.61 -1.04 -1.26 -4.07 114.28 106.10 2b3i n THR 74 Ca 0.00 -0.32 -0.36 0.00 -2.04 0.00 0.00 64.05 61.33 2b3i n THR 74 Cb 0.00 -1.33 -0.04 0.00 -1.82 0.00 0.00 70.33 67.15 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 -0.83 4.04 0.00 -2.82 0.04 -1.26 -4.73 135.00 129.45 2b3i s PRO 75 Ca 0.65 1.47 0.00 0.00 0.04 0.00 0.00 61.00 63.16 2b3i s PRO 75 Cb -0.67 -2.39 0.00 0.00 0.04 0.00 0.00 34.50 31.47 2b3i s PRO 75 CO 0.54 -0.24 0.00 0.41 0.04 0.00 0.00 177.00 177.75 2b3i n GLY 76 N 0.15 0.69 3.29 0.56 0.00 -1.23 -4.84 105.19 103.82 2b3i n GLY 76 Ca 0.06 -1.81 -0.34 0.00 0.00 0.00 0.00 46.02 43.93 2b3i n GLY 76 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 2b3i s THR 77 N -1.25 3.16 -0.16 2.61 -1.32 -1.26 -0.82 115.64 116.60 2b3i s THR 77 Ca 0.00 -0.57 -0.13 0.00 -1.21 0.00 0.00 61.69 59.78 2b3i s THR 77 Cb 0.00 -2.41 -0.05 0.00 -1.51 0.00 0.00 72.50 68.53 2b3i s THR 77 CO 0.00 0.45 0.27 -0.31 -2.21 0.00 0.00 174.62 172.82 2b3i s TYR 78 N 1.29 3.46 0.01 9.09 1.51 0.42 -4.51 117.35 128.62 2b3i s TYR 78 Ca 0.03 0.56 0.07 0.00 -1.01 0.00 0.00 57.07 56.72 2b3i s TYR 78 Cb -0.14 -2.30 -0.03 0.00 -0.11 0.00 0.00 41.96 39.38 2b3i s TYR 78 CO -0.03 0.27 -0.20 -1.12 -1.11 0.00 0.00 175.55 173.35 2b3i s SER 79 N 0.38 3.58 0.23 2.29 0.01 -1.25 0.52 113.70 119.46 2b3i s SER 79 Ca 0.15 -0.41 -0.03 0.00 1.31 0.00 0.00 55.95 56.98 2b3i s SER 79 Cb -0.13 -0.55 -0.03 0.00 0.21 0.00 0.00 66.02 65.52 2b3i s SER 79 CO 0.03 0.29 0.22 0.72 0.41 0.00 0.00 173.24 174.91 2b3i s PHE 80 N -0.79 1.05 0.27 2.43 -0.71 -0.07 0.70 117.98 120.86 2b3i s PHE 80 Ca 0.12 -1.27 -0.18 0.00 -1.04 0.00 0.00 56.93 54.56 2b3i s PHE 80 Cb -0.10 -0.41 0.01 0.00 -1.21 0.00 0.00 43.02 41.31 2b3i s PHE 80 CO 0.02 -0.75 0.65 1.52 -1.34 0.00 0.00 175.22 175.32 2b3i s TYR 81 N -4.03 -0.02 0.16 3.49 -0.85 -1.08 -1.79 117.35 113.23 2b3i s TYR 81 Ca 0.36 -0.41 -0.12 0.00 -0.52 0.00 0.00 57.07 56.38 2b3i s TYR 81 Cb 0.05 0.55 -0.07 0.00 0.38 0.00 0.00 41.96 42.87 2b3i s TYR 81 CO 0.13 -1.16 0.52 0.00 -1.52 0.00 0.00 175.55 173.51 2b3i h THR 83 N 2.52 0.76 -0.03 0.00 2.02 -1.92 -3.24 112.91 113.03 2b3i h THR 83 Ca -0.48 -1.25 -0.21 0.00 0.77 0.00 0.00 66.41 65.24 2b3i h THR 83 Cb 1.18 1.34 -0.00 0.00 -1.74 0.00 0.00 68.15 68.93 2b3i h THR 83 CO 0.67 0.22 -0.86 1.55 0.37 0.00 0.00 175.52 177.47 2b3i h PRO 84 N -0.93 0.41 -2.81 6.66 0.13 -1.95 -3.34 132.00 130.17 2b3i h PRO 84 Ca -0.02 -0.40 -0.79 0.00 -0.87 0.00 0.00 66.00 63.93 2b3i h PRO 84 Cb 0.49 0.10 -0.30 0.00 0.13 0.00 0.00 31.00 31.43 2b3i h PRO 84 CO 0.03 1.06 0.65 0.72 -0.23 0.00 0.00 178.00 180.22 2b3i n HIS 85 N -3.78 2.39 0.83 1.56 8.25 -1.26 -4.63 115.22 118.58 2b3i n HIS 85 Ca -0.06 -2.73 0.10 0.00 -0.26 0.00 0.00 57.72 54.77 2b3i n HIS 85 Cb 0.79 -1.17 -0.08 0.00 1.12 0.00 0.00 29.99 30.64 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 1.21 0.11 -0.04 -0.41 1.85 -1.22 -3.34 116.66 114.82 2b3i n ARG 86 Ca 0.27 -0.03 -0.02 0.00 -1.00 0.00 0.00 57.85 57.07 2b3i n ARG 86 Cb 0.34 -1.51 -0.08 0.00 -1.05 0.00 0.00 32.46 30.16 2b3i n ARG 86 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2b3i n GLY 87 N 1.46 -0.48 0.29 2.89 0.00 -1.26 -4.44 105.19 103.64 2b3i n GLY 87 Ca 0.03 -0.19 0.16 0.00 0.00 0.00 0.00 46.02 46.02 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 0.60 1.24 -0.79 4.61 0.00 -1.90 -3.46 119.26 119.55 2b3i h ALA 88 Ca -0.20 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.65 2b3i h ALA 88 Cb 1.33 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.11 2b3i h ALA 88 CO 0.01 0.08 0.00 0.41 0.00 0.00 0.00 179.25 179.75 2b3i n GLY 89 N -0.79 0.72 2.96 0.00 0.00 -1.26 -4.99 105.19 101.83 2b3i n GLY 89 Ca -0.02 -0.43 -0.37 0.00 0.00 0.00 0.00 46.02 45.19 2b3i n GLY 89 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 2b3i n MET 90 N -0.40 3.30 -4.39 1.61 2.81 -1.21 -4.68 117.12 114.16 2b3i n MET 90 Ca 0.00 -4.54 -0.22 0.00 -1.81 0.00 0.00 57.70 51.13 2b3i n MET 90 Cb 0.15 -2.43 -0.13 0.00 -0.71 0.00 0.00 33.22 30.11 2b3i n MET 90 CO 0.00 0.00 0.00 0.14 1.51 0.00 0.00 175.97 177.62 2b3i s VAL 91 N -2.05 1.37 0.04 2.03 -7.23 -1.26 -0.72 120.40 112.59 2b3i s VAL 91 Ca 0.32 -1.20 -0.00 0.00 -1.81 0.00 0.00 61.98 59.29 2b3i s VAL 91 Cb 0.01 -1.24 -0.03 0.00 0.56 0.00 0.00 36.38 35.68 2b3i s VAL 91 CO -0.03 0.01 -0.03 -0.83 -0.31 0.00 0.00 175.10 173.91 2b3i s GLY 92 N -1.38 0.38 0.23 2.32 0.00 -0.74 -4.62 107.32 103.52 2b3i s GLY 92 Ca 0.04 -0.91 0.11 0.00 0.00 0.00 0.00 44.72 43.96 2b3i s GLY 92 CO 0.02 -1.00 -0.21 -1.59 0.00 0.00 0.00 173.10 170.32 2b3i s THR 93 N -2.63 2.32 -0.18 0.90 2.01 -1.26 -0.89 115.64 115.91 2b3i s THR 93 Ca -0.04 -2.20 -0.05 0.00 0.31 0.00 0.00 61.69 59.70 2b3i s THR 93 Cb -0.01 -2.17 0.09 0.00 0.01 0.00 0.00 72.50 70.41 2b3i s THR 93 CO -0.05 -0.29 0.34 -0.63 -0.69 0.00 0.00 174.62 173.29 2b3i s ILE 94 N -2.17 -0.53 -0.04 1.82 1.01 0.18 -1.87 121.20 119.61 2b3i s ILE 94 Ca 0.24 0.17 -0.03 0.00 0.00 0.00 0.00 60.65 61.03 2b3i s ILE 94 Cb -0.06 -0.59 -0.04 0.00 0.01 0.00 0.00 42.46 41.78 2b3i s ILE 94 CO 0.12 0.05 0.14 -0.89 0.00 0.00 0.00 174.94 174.35 2b3i s THR 95 N 2.51 5.21 -0.59 2.92 2.01 -0.21 0.16 115.64 127.64 2b3i s THR 95 Ca 0.02 -0.14 0.06 0.00 0.31 0.00 0.00 61.69 61.94 2b3i s THR 95 Cb -0.13 -3.37 0.22 0.00 0.01 0.00 0.00 72.50 69.24 2b3i s THR 95 CO -0.11 0.42 0.62 0.52 -0.69 0.00 0.00 174.62 175.37 2b3i n VAL 96 N 1.31 1.37 1.73 3.82 0.31 -0.00 0.20 118.33 127.07 2b3i n VAL 96 Ca -0.14 -4.78 0.15 0.00 -0.01 0.00 0.00 64.34 59.55 2b3i n VAL 96 Cb 0.53 -2.06 0.72 0.00 -0.91 0.00 0.00 33.84 32.12 2b3i n VAL 96 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72