#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2aqa s LEU 3 N 0.00 0.10 -0.16 2.41 1.43 -1.26 -5.03 118.68 116.18 2aqa s LEU 3 Ca 0.00 0.80 0.14 0.00 -1.03 0.00 0.00 54.13 54.04 2aqa s LEU 3 Cb 0.00 1.21 0.35 0.00 0.03 0.00 0.00 46.19 47.79 2aqa s LEU 3 CO 0.00 -0.18 1.18 0.80 0.23 0.00 0.00 176.35 178.38 2aqa n MET 4 N 4.06 1.29 -3.66 1.70 1.56 -1.26 -5.01 117.12 115.81 2aqa n MET 4 Ca -0.22 -2.84 -0.12 0.00 -0.27 0.00 0.00 57.70 54.25 2aqa n MET 4 Cb 0.55 -1.41 -0.08 0.00 2.15 0.00 0.00 33.22 34.43 2aqa n MET 4 CO 0.00 0.00 0.00 1.52 -0.73 0.00 0.00 175.97 176.76 2aqa s TYR 5 N -2.73 -0.79 0.45 1.12 -0.85 -1.26 -2.86 117.35 110.43 2aqa s TYR 5 Ca 0.34 1.77 -0.02 0.00 -0.52 0.00 0.00 57.07 58.64 2aqa s TYR 5 Cb 0.32 0.35 -0.02 0.00 0.38 0.00 0.00 41.96 42.99 2aqa s TYR 5 CO -0.04 -0.39 0.69 0.95 -1.52 0.00 0.00 175.55 175.25 2aqa s THR 6 N 0.82 4.50 0.21 -3.49 -4.23 -0.79 -4.74 115.64 107.93 2aqa s THR 6 Ca -0.04 -0.25 0.05 0.00 -1.18 0.00 0.00 61.69 60.28 2aqa s THR 6 Cb -0.05 -3.68 -0.03 0.00 1.34 0.00 0.00 72.50 70.07 2aqa s THR 6 CO -0.06 -0.55 0.24 -0.76 -0.54 0.00 0.00 174.62 172.95 2aqa s LEU 7 N -4.59 4.02 0.59 4.79 1.43 -1.26 0.09 118.68 123.75 2aqa s LEU 7 Ca 0.46 -0.07 0.10 0.00 -1.03 0.00 0.00 54.13 53.59 2aqa s LEU 7 Cb -0.10 -2.58 0.10 0.00 0.03 0.00 0.00 46.19 43.63 2aqa s LEU 7 CO 0.40 -0.01 0.82 -0.83 0.23 0.00 0.00 176.35 176.96 2aqa s GLY 8 N -3.61 1.70 0.00 -3.19 0.00 0.89 -4.94 107.32 98.16 2aqa s GLY 8 Ca 0.33 -2.19 0.14 0.00 0.00 0.00 0.00 44.72 43.00 2aqa s GLY 8 CO 0.26 -1.70 1.43 -1.55 0.00 0.00 0.00 173.10 171.55 2aqa n PRO 9 N -2.30 0.08 -0.01 2.90 -0.04 -1.26 -2.19 135.00 132.18 2aqa n PRO 9 Ca 0.17 0.22 0.08 0.00 -0.04 0.00 0.00 63.50 63.92 2aqa n PRO 9 Cb 0.62 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.45 2aqa n PRO 9 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 2aqa n ASP 10 N -1.42 1.10 0.00 3.54 -0.08 -1.26 -4.99 116.55 113.45 2aqa n ASP 10 Ca 0.05 -0.13 0.00 0.00 -1.51 0.00 0.00 54.79 53.20 2aqa n ASP 10 Cb 0.15 1.65 0.00 0.00 2.34 0.00 0.00 41.12 45.26 2aqa n ASP 10 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 2aqa n GLY 11 N 1.52 0.95 3.73 0.27 0.00 -0.93 -5.10 105.19 105.63 2aqa n GLY 11 Ca -0.02 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.61 2aqa n GLY 11 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2aqa s LYS 12 N -0.43 4.39 0.64 1.61 2.20 -1.26 -4.72 119.74 122.17 2aqa s LYS 12 Ca 0.00 0.76 -0.11 0.00 -0.36 0.00 0.00 55.97 56.26 2aqa s LYS 12 Cb 0.00 -3.42 -0.02 0.00 -1.51 0.00 0.00 37.83 32.88 2aqa s LYS 12 CO 0.00 0.16 1.04 -0.98 -0.36 0.00 0.00 175.35 175.21 2aqa s ARG 13 N 0.52 3.33 -0.18 4.03 1.70 -1.26 -0.08 118.95 127.01 2aqa s ARG 13 Ca 0.33 0.62 -0.07 0.00 -0.47 0.00 0.00 55.73 56.14 2aqa s ARG 13 Cb -0.17 -2.07 0.08 0.00 -0.57 0.00 0.00 34.95 32.21 2aqa s ARG 13 CO 0.16 -0.72 0.40 0.42 -1.08 0.00 0.00 175.30 174.48 2aqa s ILE 14 N -3.23 -0.45 0.76 4.99 1.01 0.11 -4.89 121.20 119.50 2aqa s ILE 14 Ca 0.56 0.16 -0.12 0.00 0.00 0.00 0.00 60.65 61.25 2aqa s ILE 14 Cb -0.11 -0.62 0.19 0.00 0.01 0.00 0.00 42.46 41.93 2aqa s ILE 14 CO 0.53 0.07 0.43 -1.22 0.00 0.00 0.00 174.94 174.75 2aqa n TYR 15 N 5.07 -2.78 -3.05 3.97 4.01 -1.26 -1.88 117.16 121.25 2aqa n TYR 15 Ca -0.12 -0.37 -0.13 0.00 -0.16 0.00 0.00 57.90 57.12 2aqa n TYR 15 Cb 0.51 -0.69 0.05 0.00 -0.31 0.00 0.00 39.34 38.90 2aqa n TYR 15 CO 0.00 0.00 0.00 2.41 -0.46 0.00 0.00 176.86 178.81 2aqa n THR 16 N -4.37 -2.93 0.05 -0.72 -1.04 -1.24 -4.68 114.28 99.35 2aqa n THR 16 Ca 0.07 -0.17 -0.13 0.00 -2.04 0.00 0.00 64.05 61.77 2aqa n THR 16 Cb 0.30 -3.63 -0.07 0.00 -1.82 0.00 0.00 70.33 65.11 2aqa n THR 16 CO 0.00 0.00 0.00 0.25 -0.64 0.00 0.00 175.07 174.68 2aqa h LEU 17 N -1.46 -1.31 -8.60 -4.42 5.85 -1.73 -3.39 115.31 100.26 2aqa h LEU 17 Ca -0.37 0.16 -0.58 0.00 0.84 0.00 0.00 57.88 57.93 2aqa h LEU 17 Cb 1.23 0.51 -0.01 0.00 0.37 0.00 0.00 40.66 42.75 2aqa h LEU 17 CO 0.34 -0.46 1.53 1.17 -0.34 0.00 0.00 178.44 180.68 2aqa n LYS 18 N -5.45 1.15 0.04 1.25 4.81 -1.26 -4.84 118.16 113.87 2aqa n LYS 18 Ca -0.06 0.23 -0.11 0.00 -0.87 0.00 0.00 58.31 57.50 2aqa n LYS 18 Cb 0.37 -2.80 -0.05 0.00 0.02 0.00 0.00 35.03 32.57 2aqa n LYS 18 CO 0.00 0.00 0.00 -0.22 1.17 0.00 0.00 177.40 178.35 2aqa h LYS 19 N 14.94 -0.42 -5.05 1.64 1.63 -2.01 -3.42 116.57 123.87 2aqa h LYS 19 Ca -0.27 0.03 -0.43 0.00 -0.85 0.00 0.00 60.65 59.12 2aqa h LYS 19 Cb 1.29 0.10 -0.28 0.00 -0.60 0.00 0.00 32.23 32.74 2aqa h LYS 19 CO 1.08 -0.28 -0.79 0.54 -3.45 0.00 0.00 179.45 176.55 2aqa s VAL 20 N -6.01 0.94 -0.06 2.00 0.11 -1.26 -5.06 120.40 111.05 2aqa s VAL 20 Ca -0.15 -0.61 -0.20 0.00 -2.93 0.00 0.00 61.98 58.09 2aqa s VAL 20 Cb 0.09 -0.80 -0.15 0.00 -1.53 0.00 0.00 36.38 33.99 2aqa s VAL 20 CO 0.66 0.19 0.80 0.74 -3.33 0.00 0.00 175.10 174.15 2aqa h THR 21 N 4.78 0.80 -3.62 5.04 2.02 -2.02 -3.42 112.91 116.49 2aqa h THR 21 Ca -0.34 -1.16 -0.56 0.00 0.77 0.00 0.00 66.41 65.12 2aqa h THR 21 Cb 1.17 1.36 -0.07 0.00 -1.74 0.00 0.00 68.15 68.88 2aqa h THR 21 CO 0.48 0.22 0.93 -1.61 0.37 0.00 0.00 175.52 175.91 2aqa s GLU 22 N -3.23 3.75 0.34 6.66 2.02 -1.26 -4.90 118.70 122.09 2aqa s GLU 22 Ca -0.12 0.67 0.04 0.00 0.02 0.00 0.00 54.97 55.58 2aqa s GLU 22 Cb 0.00 -3.90 0.67 0.00 0.10 0.00 0.00 34.13 31.00 2aqa s GLU 22 CO 0.44 -1.34 1.95 0.77 0.02 0.00 0.00 175.26 177.10 2aqa h SER 23 N 9.23 0.74 -4.50 -0.19 0.02 -2.05 -3.45 113.55 113.36 2aqa h SER 23 Ca -0.23 0.00 0.10 0.00 -0.84 0.00 0.00 61.79 60.82 2aqa h SER 23 Cb 1.07 -0.16 -0.18 0.00 0.14 0.00 0.00 62.40 63.27 2aqa h SER 23 CO 1.11 0.48 0.50 -0.83 -1.14 0.00 0.00 176.83 176.96 2aqa s GLY 24 N -3.51 -0.41 0.08 -3.77 0.00 -1.26 -5.14 107.32 93.30 2aqa s GLY 24 Ca -0.10 1.34 -0.30 0.00 0.00 0.00 0.00 44.72 45.66 2aqa s GLY 24 CO 0.78 0.58 1.11 1.85 0.00 0.00 0.00 173.10 177.42 2aqa s GLU 25 N -2.42 4.51 -0.13 2.90 2.12 -1.26 -4.93 118.70 119.49 2aqa s GLU 25 Ca 0.02 1.66 0.19 0.00 0.36 0.00 0.00 54.97 57.20 2aqa s GLU 25 Cb -0.01 -3.36 -0.27 0.00 0.26 0.00 0.00 34.13 30.75 2aqa s GLU 25 CO -0.05 -0.11 0.25 1.51 -0.54 0.00 0.00 175.26 176.32 2aqa n ILE 26 N 3.51 0.95 -2.47 -3.70 3.06 -1.26 -4.90 119.36 114.55 2aqa n ILE 26 Ca 0.06 -0.74 -0.43 0.00 -2.50 0.00 0.00 62.75 59.15 2aqa n ILE 26 Cb 0.48 -0.34 -0.02 0.00 0.54 0.00 0.00 39.64 40.30 2aqa n ILE 26 CO 0.00 0.00 0.00 0.42 -2.50 0.00 0.00 176.55 174.47 2aqa s THR 27 N -2.84 4.32 0.44 9.51 -4.23 -1.26 -5.02 115.64 116.56 2aqa s THR 27 Ca -0.09 1.57 -0.03 0.00 -1.18 0.00 0.00 61.69 61.96 2aqa s THR 27 Cb 0.09 -4.11 -0.03 0.00 1.34 0.00 0.00 72.50 69.79 2aqa s THR 27 CO 0.85 -0.24 0.71 -1.59 -0.54 0.00 0.00 174.62 173.81 2aqa s LYS 28 N 3.63 3.47 -0.05 3.99 -2.85 -1.26 -5.10 119.74 121.57 2aqa s LYS 28 Ca 0.53 -0.02 -0.02 0.00 -1.00 0.00 0.00 55.97 55.46 2aqa s LYS 28 Cb -0.19 -2.48 0.03 0.00 -2.06 0.00 0.00 37.83 33.14 2aqa s LYS 28 CO 0.15 -0.11 0.05 0.45 0.10 0.00 0.00 175.35 175.99 2aqa s SER 29 N -4.10 1.21 0.01 0.03 0.15 -1.26 -5.14 113.70 104.60 2aqa s SER 29 Ca 0.45 0.04 0.02 0.00 0.70 0.00 0.00 55.95 57.16 2aqa s SER 29 Cb -0.10 -0.21 -0.01 0.00 -1.71 0.00 0.00 66.02 63.99 2aqa s SER 29 CO 0.42 -0.23 -0.06 0.00 1.20 0.00 0.00 173.24 174.56 2aqa s ALA 30 N 2.09 0.49 -0.42 5.45 0.00 -1.26 -5.08 121.76 123.03 2aqa s ALA 30 Ca 0.05 -0.35 0.03 0.00 0.00 0.00 0.00 51.96 51.68 2aqa s ALA 30 Cb -0.12 -0.08 0.26 0.00 0.00 0.00 0.00 23.12 23.18 2aqa s ALA 30 CO -0.03 0.09 1.07 1.58 0.00 0.00 0.00 175.76 178.46 2aqa n HIS 31 N 2.62 -2.09 -2.05 0.00 -0.00 -1.26 -5.09 115.22 107.35 2aqa n HIS 31 Ca -0.15 -1.32 -0.27 0.00 0.46 0.00 0.00 57.72 56.44 2aqa n HIS 31 Cb 0.57 1.37 -0.05 0.00 -0.12 0.00 0.00 29.99 31.76 2aqa n HIS 31 CO 0.00 0.00 0.00 -1.25 0.46 0.00 0.00 176.34 175.55 2aqa s PRO 32 N 0.41 2.53 0.40 1.57 0.04 -1.26 -4.96 135.00 133.73 2aqa s PRO 32 Ca 0.28 -0.51 -0.23 0.00 0.04 0.00 0.00 61.00 60.59 2aqa s PRO 32 Cb 0.23 -5.11 -0.10 0.00 0.04 0.00 0.00 34.50 29.57 2aqa s PRO 32 CO -0.17 -3.54 1.00 0.00 0.04 0.00 0.00 177.00 174.32 2aqa s ALA 33 N 10.36 3.08 -0.30 8.56 0.00 -1.26 -5.04 121.76 137.16 2aqa s ALA 33 Ca 0.70 0.57 -0.16 0.00 0.00 0.00 0.00 51.96 53.06 2aqa s ALA 33 Cb -0.05 -3.22 0.18 0.00 0.00 0.00 0.00 23.12 20.03 2aqa s ALA 33 CO 0.03 -0.04 1.17 0.50 0.00 0.00 0.00 175.76 177.42 2aqa s ARG 34 N -2.63 0.09 0.41 0.00 3.52 -1.26 -5.18 118.95 113.90 2aqa s ARG 34 Ca 0.58 0.18 0.07 0.00 -0.13 0.00 0.00 55.73 56.43 2aqa s ARG 34 Cb -0.17 0.10 -0.06 0.00 -1.56 0.00 0.00 34.95 33.26 2aqa s ARG 34 CO 0.22 -0.09 0.15 -0.59 -0.81 0.00 0.00 175.30 174.18 2aqa s PHE 35 N 2.85 2.59 -0.48 5.12 -0.12 -1.26 -5.10 117.98 121.58 2aqa s PHE 35 Ca -0.06 -0.60 0.06 0.00 -0.05 0.00 0.00 56.93 56.28 2aqa s PHE 35 Cb -0.08 -1.92 0.23 0.00 -0.63 0.00 0.00 43.02 40.62 2aqa s PHE 35 CO -0.10 0.23 0.89 0.43 -0.05 0.00 0.00 175.22 176.62 2aqa n SER 36 N -1.19 -2.90 -0.03 1.98 7.64 -1.26 -4.97 113.62 112.90 2aqa n SER 36 Ca -0.02 -3.14 -0.13 0.00 1.01 0.00 0.00 58.87 56.59 2aqa n SER 36 Cb 0.65 1.75 -0.09 0.00 -1.01 0.00 0.00 64.21 65.52 2aqa n SER 36 CO 0.00 0.00 0.00 1.55 -3.01 0.00 0.00 175.04 173.58 2aqa h PRO 37 N 4.12 0.16 -0.02 1.43 0.13 -2.03 -3.35 132.00 132.44 2aqa h PRO 37 Ca -0.12 -0.09 0.00 0.00 -0.87 0.00 0.00 66.00 64.92 2aqa h PRO 37 Cb 1.05 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.19 2aqa h PRO 37 CO 0.25 0.61 0.00 -3.47 -0.23 0.00 0.00 178.00 175.15 2aqa n ASP 38 N -4.72 2.18 0.12 1.44 2.03 -1.26 -4.60 116.55 111.75 2aqa n ASP 38 Ca -0.07 -2.32 0.06 0.00 0.52 0.00 0.00 54.79 52.98 2aqa n ASP 38 Cb 0.30 -0.14 0.02 0.00 -0.72 0.00 0.00 41.12 40.59 2aqa n ASP 38 CO 0.00 0.00 0.00 -0.78 -1.92 0.00 0.00 177.20 174.50 2aqa h ASP 39 N 0.14 0.00 0.26 1.67 3.58 -1.94 -3.34 116.42 116.80 2aqa h ASP 39 Ca 0.00 0.00 -0.33 0.00 0.42 0.00 0.00 57.03 57.12 2aqa h ASP 39 Cb 0.67 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.67 2aqa h ASP 39 CO 0.00 0.29 -1.97 1.17 -2.88 0.00 0.00 179.24 175.85 2aqa n LYS 40 N -2.98 0.68 0.18 0.28 3.00 -1.26 -4.09 118.16 113.96 2aqa n LYS 40 Ca -0.01 0.22 0.16 0.00 -0.00 0.00 0.00 58.31 58.68 2aqa n LYS 40 Cb 0.67 -1.70 0.76 0.00 0.00 0.00 0.00 35.03 34.76 2aqa n LYS 40 CO 0.00 0.00 0.00 1.88 0.00 0.00 0.00 177.40 179.28 2aqa h TYR 41 N 0.02 0.00 -0.30 5.64 -1.99 -1.82 -0.50 116.97 118.03 2aqa h TYR 41 Ca -0.40 0.00 0.09 0.00 2.00 0.00 0.00 58.73 60.42 2aqa h TYR 41 Cb 2.05 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 40.77 2aqa h TYR 41 CO 0.02 0.00 0.30 0.66 -0.00 0.00 0.00 178.16 179.14 2aqa h SER 42 N 0.00 0.00 -0.08 3.88 4.64 -1.71 0.86 113.55 121.14 2aqa h SER 42 Ca 0.10 0.00 0.02 0.00 -0.47 0.00 0.00 61.79 61.44 2aqa h SER 42 Cb 0.46 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.55 2aqa h SER 42 CO -0.00 0.00 0.08 0.08 -0.87 0.00 0.00 176.83 176.12 2aqa h ARG 43 N 0.00 0.00 -0.06 4.77 -0.00 -1.34 -0.67 114.38 117.08 2aqa h ARG 43 Ca 0.14 0.00 0.02 0.00 -0.00 0.00 0.00 59.98 60.14 2aqa h ARG 43 Cb 0.73 0.00 -0.00 0.00 -0.00 0.00 0.00 29.97 30.70 2aqa h ARG 43 CO -0.00 0.00 0.09 -0.56 -0.00 0.00 0.00 179.97 179.49 2aqa h GLN 44 N 0.00 0.00 -0.35 0.08 3.07 -1.02 -1.22 115.11 115.68 2aqa h GLN 44 Ca 0.04 0.00 0.10 0.00 0.09 0.00 0.00 58.65 58.88 2aqa h GLN 44 Cb 0.19 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 27.74 2aqa h GLN 44 CO -0.00 0.00 0.34 0.00 0.09 0.00 0.00 178.83 179.26 2aqa h ARG 45 N 0.00 0.00 -1.00 0.06 3.08 -1.30 -1.13 114.38 114.10 2aqa h ARG 45 Ca 0.03 0.00 0.19 0.00 0.07 0.00 0.00 59.98 60.27 2aqa h ARG 45 Cb 0.20 0.00 -0.10 0.00 0.08 0.00 0.00 29.97 30.15 2aqa h ARG 45 CO -0.00 0.00 0.61 0.28 -1.07 0.00 0.00 179.97 179.79 2aqa h VAL 46 N 0.00 0.72 -2.85 2.04 2.07 -1.43 -3.41 116.25 113.39 2aqa h VAL 46 Ca 0.16 -0.25 -0.59 0.00 0.82 0.00 0.00 66.70 66.84 2aqa h VAL 46 Cb 0.84 -0.09 0.13 0.00 -1.52 0.00 0.00 31.29 30.64 2aqa h VAL 46 CO -0.00 0.13 0.11 1.07 0.02 0.00 0.00 177.57 178.90 2aqa n THR 47 N -4.73 2.25 0.28 2.57 5.66 -0.43 -4.84 114.28 115.05 2aqa n THR 47 Ca 0.23 -0.50 0.14 0.00 -3.05 0.00 0.00 64.05 60.87 2aqa n THR 47 Cb 0.58 -1.07 0.83 0.00 -1.55 0.00 0.00 70.33 69.12 2aqa n THR 47 CO 0.00 0.00 0.00 0.17 -3.05 0.00 0.00 175.07 172.19 2aqa h LEU 48 N 1.61 0.00 -1.65 1.09 -0.00 -1.89 -1.87 115.31 112.60 2aqa h LEU 48 Ca -0.43 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.45 2aqa h LEU 48 Cb 1.34 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 41.99 2aqa h LEU 48 CO 0.57 0.06 0.22 0.50 -0.00 0.00 0.00 178.44 179.79 2aqa h LYS 49 N 0.00 0.45 -0.48 0.17 3.11 -1.90 -1.44 116.57 116.49 2aqa h LYS 49 Ca -0.00 -0.03 0.14 0.00 -2.81 0.00 0.00 60.65 57.95 2aqa h LYS 49 Cb 0.15 -0.10 -0.02 0.00 -1.00 0.00 0.00 32.23 31.26 2aqa h LYS 49 CO 0.01 0.31 0.37 -0.22 -2.81 0.00 0.00 179.45 177.11 2aqa h LYS 50 N 0.46 0.00 -6.58 1.90 1.63 -1.56 -3.40 116.57 109.03 2aqa h LYS 50 Ca 0.12 0.00 -0.51 0.00 -0.85 0.00 0.00 60.65 59.41 2aqa h LYS 50 Cb -0.04 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 31.57 2aqa h LYS 50 CO -0.03 0.00 0.34 0.50 -3.45 0.00 0.00 179.45 176.81 2aqa s ARG 51 N -4.92 4.71 0.08 1.90 3.52 -0.54 -4.96 118.95 118.74 2aqa s ARG 51 Ca -0.05 1.42 0.14 0.00 -0.13 0.00 0.00 55.73 57.11 2aqa s ARG 51 Cb 0.19 -3.36 -0.14 0.00 -1.56 0.00 0.00 34.95 30.08 2aqa s ARG 51 CO 0.68 0.28 0.96 0.74 -0.81 0.00 0.00 175.30 177.16 2aqa h PHE 52 N 5.30 0.00 -0.54 5.12 0.04 -1.86 -3.41 116.94 121.59 2aqa h PHE 52 Ca -0.43 0.00 -0.63 0.00 2.80 0.00 0.00 57.97 59.70 2aqa h PHE 52 Cb 1.21 0.00 -0.06 0.00 2.20 0.00 0.00 35.95 39.30 2aqa h PHE 52 CO 0.64 0.76 2.26 0.41 -0.60 0.00 0.00 178.31 181.78 2aqa n GLY 53 N 1.41 2.77 3.73 -1.45 0.00 -1.26 -4.94 105.19 105.45 2aqa n GLY 53 Ca -0.08 -1.36 -0.35 0.00 0.00 0.00 0.00 46.02 44.23 2aqa n GLY 53 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2aqa s LEU 54 N 4.59 4.16 -0.75 0.99 2.96 -1.26 -4.62 118.68 124.76 2aqa s LEU 54 Ca 0.55 0.23 -0.01 0.00 -0.22 0.00 0.00 54.13 54.67 2aqa s LEU 54 Cb 0.06 -2.07 0.00 0.00 0.50 0.00 0.00 46.19 44.69 2aqa s LEU 54 CO 0.05 0.20 0.67 0.52 -1.32 0.00 0.00 176.35 176.47 2aqa n VAL 55 N 3.38 -8.12 -0.62 1.68 0.31 -1.26 -5.00 118.33 108.70 2aqa n VAL 55 Ca -0.16 -0.12 -0.07 0.00 -0.01 0.00 0.00 64.34 63.97 2aqa n VAL 55 Cb 0.52 -5.73 0.06 0.00 -0.91 0.00 0.00 33.84 27.78 2aqa n VAL 55 CO 0.00 0.00 0.00 -0.81 -1.32 0.00 0.00 176.83 174.70 2aqa n PRO 56 N -1.93 -1.55 -3.77 5.55 -0.04 -1.26 -5.05 135.00 126.95 2aqa n PRO 56 Ca -0.09 -0.42 -0.30 0.00 -0.04 0.00 0.00 63.50 62.65 2aqa n PRO 56 Cb 0.56 -0.40 -0.15 0.00 -0.04 0.00 0.00 33.50 33.48 2aqa n PRO 56 CO 0.00 0.00 0.00 0.20 -0.04 0.00 0.00 175.50 175.66 2aqa s GLY 57 N -2.96 1.33 0.00 0.55 0.00 -1.26 -5.26 107.32 99.71 2aqa s GLY 57 Ca 0.17 -2.00 0.00 0.00 0.00 0.00 0.00 44.72 42.90 2aqa s GLY 57 CO 0.13 1.50 0.32 -0.18 0.00 0.00 0.00 173.10 174.88