#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aiu s VAL 2 N 0.00 4.96 -0.24 2.03 1.01 -1.26 -4.63 120.40 122.27 1aiu s VAL 2 Ca 0.00 1.37 -0.18 0.00 0.00 0.00 0.00 61.98 63.18 1aiu s VAL 2 Cb 0.00 -4.00 -0.03 0.00 0.00 0.00 0.00 36.38 32.35 1aiu s VAL 2 CO 0.00 0.33 0.49 -0.54 0.00 0.00 0.00 175.10 175.38 1aiu s LYS 3 N 0.33 4.10 -0.30 2.72 1.02 -0.62 -4.94 119.74 122.05 1aiu s LYS 3 Ca 0.35 0.31 -0.26 0.00 0.02 0.00 0.00 55.97 56.38 1aiu s LYS 3 Cb -0.18 -3.62 0.01 0.00 -0.52 0.00 0.00 37.83 33.51 1aiu s LYS 3 CO 0.18 -0.28 0.93 -1.14 -0.92 0.00 0.00 175.35 174.13 1aiu s GLN 4 N 2.07 4.05 -0.18 1.68 2.00 -1.26 -1.35 119.66 126.66 1aiu s GLN 4 Ca 0.21 0.88 -0.17 0.00 -2.00 0.00 0.00 55.36 54.29 1aiu s GLN 4 Cb -0.16 -3.72 -0.04 0.00 0.80 0.00 0.00 33.01 29.90 1aiu s GLN 4 CO 0.09 -0.76 0.44 0.42 -0.50 0.00 0.00 175.29 174.99 1aiu s ILE 5 N 3.26 5.18 -0.13 -2.34 -1.09 -0.60 -4.97 121.20 120.51 1aiu s ILE 5 Ca 0.39 0.83 0.16 0.00 -2.23 0.00 0.00 60.65 59.79 1aiu s ILE 5 Cb -0.13 -3.78 0.38 0.00 -1.58 0.00 0.00 42.46 37.35 1aiu s ILE 5 CO 0.13 0.26 1.18 -0.62 -1.23 0.00 0.00 174.94 174.66 1aiu n GLU 6 N 4.32 0.99 -3.62 2.79 -0.58 -1.26 -4.60 120.64 118.68 1aiu n GLU 6 Ca -0.07 -2.70 -0.03 0.00 -0.42 0.00 0.00 57.16 53.93 1aiu n GLU 6 Cb 0.51 -1.06 -0.02 0.00 -0.57 0.00 0.00 31.44 30.30 1aiu n GLU 6 CO 0.00 0.00 0.00 -1.54 -0.48 0.00 0.00 177.13 175.11 1aiu s SER 7 N -2.70 -0.07 0.25 1.62 1.04 -1.26 -4.97 113.70 107.61 1aiu s SER 7 Ca 0.34 0.01 -0.01 0.00 0.48 0.00 0.00 55.95 56.77 1aiu s SER 7 Cb 0.34 0.07 0.31 0.00 0.10 0.00 0.00 66.02 66.85 1aiu s SER 7 CO -0.08 -0.11 1.68 0.50 0.98 0.00 0.00 173.24 176.21 1aiu h LYS 8 N 2.01 0.62 -0.52 4.02 3.64 -1.98 -2.34 116.57 122.02 1aiu h LYS 8 Ca -0.05 -0.24 0.01 0.00 -1.27 0.00 0.00 60.65 59.10 1aiu h LYS 8 Cb 1.15 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.90 1aiu h LYS 8 CO 0.21 0.80 0.34 1.15 -2.27 0.00 0.00 179.45 179.67 1aiu h THR 9 N 0.54 1.12 -0.46 1.00 2.02 -2.00 -1.39 112.91 113.75 1aiu h THR 9 Ca 0.08 -0.24 -0.07 0.00 0.77 0.00 0.00 66.41 66.95 1aiu h THR 9 Cb 0.69 0.37 -0.02 0.00 -1.74 0.00 0.00 68.15 67.44 1aiu h THR 9 CO 0.05 0.13 -0.00 0.00 0.37 0.00 0.00 175.52 176.06 1aiu h ALA 10 N 1.20 1.14 0.00 6.16 0.00 -1.92 -1.53 119.26 124.31 1aiu h ALA 10 Ca 0.20 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 1aiu h ALA 10 Cb -0.06 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.54 1aiu h ALA 10 CO -0.05 0.56 -0.00 0.35 0.00 0.00 0.00 179.25 180.10 1aiu h PHE 11 N 0.71 -0.00 -0.48 0.00 3.57 -0.84 -2.11 116.94 117.79 1aiu h PHE 11 Ca 0.14 -0.00 -0.06 0.00 3.53 0.00 0.00 57.97 61.58 1aiu h PHE 11 Cb 0.44 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 39.16 1aiu h PHE 11 CO 0.02 0.16 0.04 1.96 -2.23 0.00 0.00 178.31 178.26 1aiu h GLN 12 N -0.16 0.76 -0.36 1.11 4.20 -1.14 -2.65 115.11 116.88 1aiu h GLN 12 Ca -0.00 -0.18 -0.14 0.00 0.06 0.00 0.00 58.65 58.39 1aiu h GLN 12 Cb 0.16 -0.10 -0.01 0.00 0.30 0.00 0.00 27.48 27.83 1aiu h GLN 12 CO 0.00 0.74 -0.33 1.49 -0.67 0.00 0.00 178.83 180.06 1aiu h GLU 13 N 0.72 0.80 -0.49 1.46 4.81 -1.18 -2.24 114.58 118.46 1aiu h GLU 13 Ca 0.15 -0.39 -0.02 0.00 -0.13 0.00 0.00 59.36 58.97 1aiu h GLU 13 Cb 0.38 -0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.73 1aiu h GLU 13 CO 0.01 1.02 0.22 0.00 -0.73 0.00 0.00 179.01 179.52 1aiu h ALA 14 N 0.95 0.64 -0.14 2.92 0.00 -1.23 0.11 119.26 122.51 1aiu h ALA 14 Ca 0.07 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 1aiu h ALA 14 Cb 0.88 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 1aiu h ALA 14 CO 0.08 0.23 0.02 -0.07 0.00 0.00 0.00 179.25 179.51 1aiu h LEU 15 N 0.66 0.17 0.31 0.00 4.07 -1.38 -1.70 115.31 117.44 1aiu h LEU 15 Ca 0.17 -0.01 -0.02 0.00 0.08 0.00 0.00 57.88 58.10 1aiu h LEU 15 Cb 0.16 -0.04 0.00 0.00 1.08 0.00 0.00 40.66 41.86 1aiu h LEU 15 CO -0.02 0.19 -0.15 -0.78 -1.08 0.00 0.00 178.44 176.61 1aiu h ASP 16 N 0.20 -0.35 0.00 -0.43 1.82 -0.76 -3.29 116.42 113.60 1aiu h ASP 16 Ca 0.05 0.01 0.00 0.00 -0.39 0.00 0.00 57.03 56.70 1aiu h ASP 16 Cb 0.10 0.09 0.00 0.00 0.68 0.00 0.00 39.33 40.20 1aiu h ASP 16 CO -0.00 0.09 0.09 0.00 -1.61 0.00 0.00 179.24 177.81 1aiu h ALA 17 N -1.12 1.07 0.00 -0.78 0.00 -0.72 -2.44 119.26 115.26 1aiu h ALA 17 Ca -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1aiu h ALA 17 Cb 0.32 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.11 1aiu h ALA 17 CO 0.07 -0.07 -0.06 0.00 0.00 0.00 0.00 179.25 179.20 1aiu h ALA 18 N 1.78 1.78 -0.73 0.00 0.00 -1.37 -3.47 119.26 117.25 1aiu h ALA 18 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1aiu h ALA 18 Cb 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1aiu h ALA 18 CO 0.00 0.07 0.00 0.41 0.00 0.00 0.00 179.25 179.73 1aiu n GLY 19 N -1.30 3.39 0.78 0.00 0.00 -0.92 -2.29 105.19 104.84 1aiu n GLY 19 Ca -0.03 -0.11 0.12 0.00 0.00 0.00 0.00 46.02 46.00 1aiu n GLY 19 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1aiu n ASP 20 N 7.66 2.40 -4.82 1.61 5.75 -1.26 -4.22 116.55 123.67 1aiu n ASP 20 Ca 0.00 -1.80 -0.33 0.00 -0.01 0.00 0.00 54.79 52.65 1aiu n ASP 20 Cb 0.00 -0.06 -0.04 0.00 -1.03 0.00 0.00 41.12 39.99 1aiu n ASP 20 CO 0.00 0.00 0.00 -0.54 -0.11 0.00 0.00 177.20 176.55 1aiu s LYS 21 N -1.87 3.93 0.25 0.11 1.02 -0.97 -4.85 119.74 117.36 1aiu s LYS 21 Ca 0.34 1.12 -0.30 0.00 0.02 0.00 0.00 55.97 57.16 1aiu s LYS 21 Cb 0.20 -2.13 -0.09 0.00 -0.52 0.00 0.00 37.83 35.29 1aiu s LYS 21 CO 0.31 -0.29 1.12 -1.17 -0.92 0.00 0.00 175.35 174.39 1aiu s LEU 22 N -3.71 4.53 -0.12 3.17 2.96 -1.26 -4.57 118.68 119.68 1aiu s LEU 22 Ca 0.62 2.25 0.02 0.00 -0.22 0.00 0.00 54.13 56.80 1aiu s LEU 22 Cb -0.12 -3.62 -0.01 0.00 0.50 0.00 0.00 46.19 42.95 1aiu s LEU 22 CO 0.23 -0.19 -0.18 -0.69 -1.32 0.00 0.00 176.35 174.20 1aiu s VAL 23 N -0.88 2.56 -0.15 1.68 1.01 -0.06 -1.39 120.40 123.17 1aiu s VAL 23 Ca 0.46 -0.83 0.00 0.00 0.00 0.00 0.00 61.98 61.61 1aiu s VAL 23 Cb -0.32 -2.04 -0.00 0.00 0.00 0.00 0.00 36.38 34.02 1aiu s VAL 23 CO 0.40 0.54 -0.15 -0.69 0.00 0.00 0.00 175.10 175.20 1aiu s VAL 24 N 0.40 2.67 -0.14 2.92 1.01 0.16 -1.43 120.40 125.99 1aiu s VAL 24 Ca -0.14 -0.77 0.00 0.00 0.00 0.00 0.00 61.98 61.07 1aiu s VAL 24 Cb -0.17 -2.12 -0.01 0.00 0.00 0.00 0.00 36.38 34.08 1aiu s VAL 24 CO 0.06 0.51 -0.15 -0.69 0.00 0.00 0.00 175.10 174.84 1aiu s VAL 25 N 0.81 2.78 -0.38 2.92 1.01 -0.66 -0.52 120.40 126.36 1aiu s VAL 25 Ca -0.05 -0.74 -0.12 0.00 0.00 0.00 0.00 61.98 61.06 1aiu s VAL 25 Cb -0.15 -2.17 0.02 0.00 0.00 0.00 0.00 36.38 34.08 1aiu s VAL 25 CO -0.00 0.52 0.24 -0.62 0.00 0.00 0.00 175.10 175.24 1aiu s ASP 26 N 0.62 5.86 -0.33 3.32 2.15 -0.15 -1.94 116.67 126.20 1aiu s ASP 26 Ca -0.08 -0.94 -0.19 0.00 0.43 0.00 0.00 52.55 51.77 1aiu s ASP 26 Cb -0.16 -2.07 -0.01 0.00 -0.30 0.00 0.00 42.92 40.38 1aiu s ASP 26 CO 0.03 -0.40 0.56 -0.36 -0.17 0.00 0.00 175.17 174.83 1aiu s PHE 27 N 1.60 3.19 0.31 -5.34 0.08 -0.41 -1.43 117.98 115.98 1aiu s PHE 27 Ca 0.03 0.38 0.03 0.00 0.12 0.00 0.00 56.93 57.49 1aiu s PHE 27 Cb -0.19 -2.95 -0.04 0.00 -0.57 0.00 0.00 43.02 39.28 1aiu s PHE 27 CO 0.08 -0.50 0.17 -1.54 -0.10 0.00 0.00 175.22 173.33 1aiu s SER 28 N 1.71 1.56 -0.01 1.36 1.04 -0.74 -2.50 113.70 116.12 1aiu s SER 28 Ca 0.22 -1.57 0.01 0.00 0.48 0.00 0.00 55.95 55.08 1aiu s SER 28 Cb -0.15 0.40 0.01 0.00 0.10 0.00 0.00 66.02 66.38 1aiu s SER 28 CO 0.13 -0.90 -0.02 0.00 0.98 0.00 0.00 173.24 173.43 1aiu s ALA 29 N -3.59 0.30 0.50 5.32 0.00 -1.26 -1.00 121.76 122.03 1aiu s ALA 29 Ca 0.36 -0.03 0.19 0.00 0.00 0.00 0.00 51.96 52.48 1aiu s ALA 29 Cb 0.05 -0.17 1.31 0.00 0.00 0.00 0.00 23.12 24.31 1aiu s ALA 29 CO 0.18 0.02 2.11 1.79 0.00 0.00 0.00 175.76 179.86 1aiu h THR 30 N 5.51 0.90 -0.01 0.00 1.35 -2.00 -2.63 112.91 116.04 1aiu h THR 30 Ca -0.33 -0.25 0.00 0.00 -0.55 0.00 0.00 66.41 65.28 1aiu h THR 30 Cb 1.17 1.14 0.00 0.00 -1.73 0.00 0.00 68.15 68.73 1aiu h THR 30 CO 0.49 0.07 -0.15 -2.67 -0.25 0.00 0.00 175.52 173.01 1aiu n TRP 31 N -4.25 0.00 -3.24 4.73 4.27 -1.26 -4.86 117.44 112.84 1aiu n TRP 31 Ca -0.03 0.00 -0.41 0.00 -3.89 0.00 0.00 57.50 53.17 1aiu n TRP 31 Cb 0.15 -0.10 -0.08 0.00 -1.36 0.00 0.00 31.31 29.93 1aiu n TRP 31 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 1aiu h GLY 33 N 9.09 -0.04 0.99 0.00 0.00 -1.89 -2.22 103.07 109.00 1aiu h GLY 33 Ca -0.28 0.42 -0.01 0.00 0.00 0.00 0.00 47.33 47.46 1aiu h GLY 33 CO 0.77 -0.21 0.30 -0.56 0.00 0.00 0.00 176.54 176.84 1aiu h PRO 34 N -0.14 0.78 -0.42 4.80 0.13 -1.94 -1.40 132.00 133.80 1aiu h PRO 34 Ca 0.25 -0.09 0.09 0.00 -0.87 0.00 0.00 66.00 65.37 1aiu h PRO 34 Cb 0.55 -0.15 -0.09 0.00 0.13 0.00 0.00 31.00 31.44 1aiu h PRO 34 CO -0.70 0.60 -0.15 0.00 -0.23 0.00 0.00 178.00 177.52 1aiu h LYS 36 N -0.06 0.22 -0.62 0.00 1.57 -1.21 -2.61 116.57 113.86 1aiu h LYS 36 Ca 0.21 -0.07 -0.09 0.00 -1.87 0.00 0.00 60.65 58.82 1aiu h LYS 36 Cb 0.38 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.64 1aiu h LYS 36 CO -0.47 0.48 0.03 1.98 -0.57 0.00 0.00 179.45 180.90 1aiu h MET 37 N 0.20 1.08 -0.01 3.15 4.05 0.24 -3.22 114.93 120.41 1aiu h MET 37 Ca 0.03 -0.33 0.00 0.00 -0.28 0.00 0.00 59.70 59.12 1aiu h MET 37 Cb 0.58 -0.11 0.00 0.00 -0.80 0.00 0.00 31.60 31.28 1aiu h MET 37 CO 0.04 1.03 -0.35 1.51 0.23 0.00 0.00 176.91 179.38 1aiu n ILE 38 N -4.20 0.00 -0.08 1.77 3.06 0.49 -4.52 119.36 115.88 1aiu n ILE 38 Ca 0.03 -0.13 -0.06 0.00 -2.50 0.00 0.00 62.75 60.08 1aiu n ILE 38 Cb 0.33 0.56 0.00 0.00 0.54 0.00 0.00 39.64 41.07 1aiu n ILE 38 CO 0.00 0.00 0.00 0.50 -2.50 0.00 0.00 176.55 174.55 1aiu h LYS 39 N 1.26 0.05 -0.86 9.51 3.64 -1.48 -1.49 116.57 127.20 1aiu h LYS 39 Ca 0.00 -0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.37 1aiu h LYS 39 Cb 0.55 -0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.32 1aiu h LYS 39 CO 0.00 0.04 0.51 -1.35 -2.27 0.00 0.00 179.45 176.38 1aiu h PRO 40 N 0.06 1.18 -0.55 1.90 0.11 -1.80 -2.04 132.00 130.84 1aiu h PRO 40 Ca 0.15 -0.11 -0.04 0.00 0.11 0.00 0.00 66.00 66.11 1aiu h PRO 40 Cb 0.21 -0.24 -0.02 0.00 0.11 0.00 0.00 31.00 31.06 1aiu h PRO 40 CO -0.28 0.83 0.18 0.35 -0.21 0.00 0.00 178.00 178.87 1aiu h PHE 41 N 1.19 0.89 -0.81 0.65 3.57 -1.78 -1.55 116.94 119.09 1aiu h PHE 41 Ca 0.31 -0.09 0.04 0.00 3.53 0.00 0.00 57.97 61.76 1aiu h PHE 41 Cb -0.04 -0.26 -0.05 0.00 2.79 0.00 0.00 35.95 38.39 1aiu h PHE 41 CO 0.00 0.75 0.51 0.35 -2.23 0.00 0.00 178.31 177.69 1aiu h PHE 42 N 0.77 0.95 -0.31 0.41 3.57 -0.92 -1.76 116.94 119.65 1aiu h PHE 42 Ca 0.18 0.03 -0.10 0.00 3.53 0.00 0.00 57.97 61.60 1aiu h PHE 42 Cb 0.28 -0.31 -0.01 0.00 2.79 0.00 0.00 35.95 38.69 1aiu h PHE 42 CO 0.02 0.52 -0.24 1.25 -2.23 0.00 0.00 178.31 177.63 1aiu h HIS 43 N 0.97 0.67 -0.54 0.41 2.76 -1.09 -2.70 115.15 115.63 1aiu h HIS 43 Ca 0.33 -0.15 -0.04 0.00 -2.20 0.00 0.00 60.37 58.31 1aiu h HIS 43 Cb 0.06 -0.16 -0.03 0.00 1.55 0.00 0.00 27.41 28.83 1aiu h HIS 43 CO -0.03 0.79 0.16 0.66 -1.30 0.00 0.00 177.93 178.20 1aiu h SER 44 N 0.53 0.75 -0.58 3.26 4.64 -0.46 -2.17 113.55 119.53 1aiu h SER 44 Ca 0.08 -0.12 -0.02 0.00 -0.47 0.00 0.00 61.79 61.26 1aiu h SER 44 Cb 0.70 -0.20 -0.03 0.00 -0.31 0.00 0.00 62.40 62.56 1aiu h SER 44 CO 0.05 0.72 0.31 -0.07 -0.87 0.00 0.00 176.83 176.98 1aiu h LEU 45 N 0.79 0.75 -1.53 5.97 4.07 -1.04 -1.63 115.31 122.69 1aiu h LEU 45 Ca 0.18 -0.06 -0.01 0.00 0.08 0.00 0.00 57.88 58.07 1aiu h LEU 45 Cb 0.25 -0.19 -0.00 0.00 1.08 0.00 0.00 40.66 41.80 1aiu h LEU 45 CO -0.01 0.62 -0.04 0.77 -1.08 0.00 0.00 178.44 178.70 1aiu h SER 46 N 0.84 0.00 0.67 -0.43 4.64 -1.25 -0.89 113.55 117.13 1aiu h SER 46 Ca 0.21 0.00 -0.21 0.00 -0.47 0.00 0.00 61.79 61.32 1aiu h SER 46 Cb 0.05 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 62.11 1aiu h SER 46 CO -0.03 0.04 -1.47 -0.33 -0.87 0.00 0.00 176.83 174.17 1aiu h GLU 47 N 0.00 0.00 0.05 4.77 5.08 -1.26 -3.32 114.58 119.90 1aiu h GLU 47 Ca -0.00 0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.25 1aiu h GLU 47 Cb 0.51 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.77 1aiu h GLU 47 CO 0.01 0.40 -0.46 -0.22 -1.00 0.00 0.00 179.01 177.73 1aiu h LYS 48 N 0.00 0.22 -3.87 2.33 3.64 -0.91 -3.41 116.57 114.57 1aiu h LYS 48 Ca -0.20 -0.31 -0.75 0.00 -1.27 0.00 0.00 60.65 58.13 1aiu h LYS 48 Cb 1.74 0.10 -0.29 0.00 -0.41 0.00 0.00 32.23 33.38 1aiu h LYS 48 CO 0.06 1.08 -0.14 0.71 -2.27 0.00 0.00 179.45 178.89 1aiu s TYR 49 N -2.70 3.56 -1.22 1.91 2.02 -0.38 -4.92 117.35 115.63 1aiu s TYR 49 Ca -0.15 -2.10 0.29 0.00 -0.37 0.00 0.00 57.07 54.73 1aiu s TYR 49 Cb 0.00 -3.59 1.35 0.00 -0.40 0.00 0.00 41.96 39.32 1aiu s TYR 49 CO 0.78 -0.95 1.96 -1.13 -1.57 0.00 0.00 175.55 174.64 1aiu n SER 50 N 4.12 0.00 -1.93 2.29 3.41 -1.26 -3.41 113.62 116.84 1aiu n SER 50 Ca 0.06 0.18 -0.01 0.00 -0.26 0.00 0.00 58.87 58.84 1aiu n SER 50 Cb 0.43 -0.39 0.34 0.00 -0.26 0.00 0.00 64.21 64.32 1aiu n SER 50 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 1aiu n ASN 51 N -1.39 5.13 -3.91 4.04 2.04 -1.26 -4.87 115.26 115.04 1aiu n ASN 51 Ca 0.10 -3.06 -0.12 0.00 -0.44 0.00 0.00 54.58 51.06 1aiu n ASN 51 Cb 0.28 -0.72 -0.14 0.00 -2.53 0.00 0.00 39.78 36.68 1aiu n ASN 51 CO 0.00 0.00 0.00 -0.69 -0.44 0.00 0.00 177.26 176.13 1aiu s VAL 52 N -2.82 0.12 -0.20 3.53 1.01 -1.22 -4.38 120.40 116.44 1aiu s VAL 52 Ca 0.53 -0.21 -0.08 0.00 0.00 0.00 0.00 61.98 62.22 1aiu s VAL 52 Cb 0.42 -0.14 -0.04 0.00 0.00 0.00 0.00 36.38 36.62 1aiu s VAL 52 CO 0.14 -0.06 0.09 -0.63 0.00 0.00 0.00 175.10 174.65 1aiu s ILE 53 N -0.28 4.97 -0.17 2.22 1.01 -0.49 -4.99 121.20 123.47 1aiu s ILE 53 Ca -0.02 0.04 -0.03 0.00 0.00 0.00 0.00 60.65 60.63 1aiu s ILE 53 Cb -0.02 -3.27 -0.02 0.00 0.01 0.00 0.00 42.46 39.16 1aiu s ILE 53 CO -0.00 0.42 -0.05 -0.36 0.00 0.00 0.00 174.94 174.95 1aiu s PHE 54 N 0.62 2.97 0.05 3.97 0.40 -1.26 -0.66 117.98 124.06 1aiu s PHE 54 Ca 0.05 -0.53 0.07 0.00 -0.60 0.00 0.00 56.93 55.92 1aiu s PHE 54 Cb -0.13 -1.98 -0.03 0.00 0.51 0.00 0.00 43.02 41.39 1aiu s PHE 54 CO 0.01 -0.21 -0.19 -0.51 0.70 0.00 0.00 175.22 175.02 1aiu s LEU 55 N 0.69 2.18 -0.06 -0.37 1.02 0.32 -1.59 118.68 120.88 1aiu s LEU 55 Ca -0.03 -0.53 0.05 0.00 0.02 0.00 0.00 54.13 53.64 1aiu s LEU 55 Cb -0.15 -0.89 -0.01 0.00 0.02 0.00 0.00 46.19 45.17 1aiu s LEU 55 CO 0.02 0.12 -0.22 -0.70 0.02 0.00 0.00 176.35 175.60 1aiu s GLU 56 N -1.26 2.30 -0.14 1.70 2.12 -0.46 -0.98 118.70 121.98 1aiu s GLU 56 Ca 0.06 -0.78 -0.02 0.00 0.36 0.00 0.00 54.97 54.60 1aiu s GLU 56 Cb -0.09 -1.93 0.04 0.00 0.26 0.00 0.00 34.13 32.41 1aiu s GLU 56 CO 0.02 0.30 -0.01 0.08 -0.54 0.00 0.00 175.26 175.11 1aiu s VAL 57 N -0.01 0.66 -0.19 3.70 1.01 -0.51 -1.56 120.40 123.50 1aiu s VAL 57 Ca -0.06 -0.34 -0.29 0.00 0.00 0.00 0.00 61.98 61.29 1aiu s VAL 57 Cb -0.13 -0.94 0.00 0.00 0.00 0.00 0.00 36.38 35.31 1aiu s VAL 57 CO 0.04 0.07 1.05 -0.62 0.00 0.00 0.00 175.10 175.63 1aiu s ASP 58 N 1.83 7.13 0.58 3.32 -1.08 -1.26 -1.79 116.67 125.40 1aiu s ASP 58 Ca 0.02 1.45 0.33 0.00 -0.52 0.00 0.00 52.55 53.83 1aiu s ASP 58 Cb -0.15 -2.54 1.82 0.00 -1.46 0.00 0.00 42.92 40.59 1aiu s ASP 58 CO -0.07 -0.61 2.20 -0.37 0.52 0.00 0.00 175.17 176.84 1aiu h VAL 59 N 5.35 0.37 0.17 1.11 -1.51 -1.37 -1.96 116.25 118.40 1aiu h VAL 59 Ca -0.23 -0.22 -0.30 0.00 -1.23 0.00 0.00 66.70 64.72 1aiu h VAL 59 Cb 1.09 1.16 0.02 0.00 -2.13 0.00 0.00 31.29 31.42 1aiu h VAL 59 CO 0.94 0.04 -1.32 -1.13 -1.23 0.00 0.00 177.57 174.88 1aiu h ASN 60 N 0.00 0.58 -0.33 4.19 -0.00 -1.91 -3.18 115.58 114.93 1aiu h ASN 60 Ca -0.00 -0.61 -0.10 0.00 -0.00 0.00 0.00 56.30 55.58 1aiu h ASN 60 Cb 0.15 -0.19 -0.01 0.00 -0.00 0.00 0.00 38.32 38.28 1aiu h ASN 60 CO 0.01 1.48 -0.20 0.44 -0.00 0.00 0.00 177.43 179.15 1aiu h ASP 61 N 0.11 0.75 -2.57 1.15 5.19 -1.77 -3.36 116.42 115.92 1aiu h ASP 61 Ca -0.18 -0.43 -0.61 0.00 -0.62 0.00 0.00 57.03 55.20 1aiu h ASP 61 Cb 2.03 -0.21 -0.42 0.00 0.18 0.00 0.00 39.33 40.92 1aiu h ASP 61 CO 0.23 1.01 -0.59 0.00 -3.12 0.00 0.00 179.24 176.77 1aiu h GLN 63 N 4.70 0.14 -0.47 0.00 4.20 -1.70 -2.15 115.11 119.82 1aiu h GLN 63 Ca 0.18 -0.04 -0.11 0.00 0.06 0.00 0.00 58.65 58.75 1aiu h GLN 63 Cb 0.70 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.45 1aiu h GLN 63 CO 0.78 0.34 -0.12 0.38 -0.67 0.00 0.00 178.83 179.54 1aiu h ASP 64 N 0.13 0.93 -0.25 1.46 2.03 -1.91 -1.49 116.42 117.32 1aiu h ASP 64 Ca 0.02 -0.36 -0.08 0.00 -0.73 0.00 0.00 57.03 55.88 1aiu h ASP 64 Cb 0.43 -0.25 -0.01 0.00 -0.83 0.00 0.00 39.33 38.67 1aiu h ASP 64 CO 0.03 1.08 -0.15 0.58 -1.03 0.00 0.00 179.24 179.75 1aiu h VAL 65 N 0.76 1.30 -0.20 4.15 2.07 -1.88 -2.25 116.25 120.21 1aiu h VAL 65 Ca 0.12 -1.25 0.02 0.00 0.82 0.00 0.00 66.70 66.41 1aiu h VAL 65 Cb 0.67 1.58 -0.02 0.00 -1.52 0.00 0.00 31.29 32.00 1aiu h VAL 65 CO 0.05 0.39 0.05 0.00 0.02 0.00 0.00 177.57 178.08 1aiu h ALA 66 N 0.72 0.20 -0.57 1.67 0.00 -1.36 -1.14 119.26 118.77 1aiu h ALA 66 Ca 0.05 0.03 0.01 0.00 0.00 0.00 0.00 54.91 55.00 1aiu h ALA 66 Cb 0.67 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.46 1aiu h ALA 66 CO 0.04 -0.38 0.38 1.03 0.00 0.00 0.00 179.25 180.32 1aiu h SER 67 N 0.13 0.65 0.29 0.00 0.87 -1.23 -2.35 113.55 111.91 1aiu h SER 67 Ca 0.09 -0.01 -0.13 0.00 -1.23 0.00 0.00 61.79 60.50 1aiu h SER 67 Cb 0.07 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 61.86 1aiu h SER 67 CO -0.11 0.47 -0.54 -0.33 -0.53 0.00 0.00 176.83 175.80 1aiu h GLU 68 N 0.77 0.27 -0.04 2.24 5.08 -1.11 -2.48 114.58 119.31 1aiu h GLU 68 Ca 0.21 -0.17 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1aiu h GLU 68 Cb -0.08 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.19 1aiu h GLU 68 CO -0.05 0.74 0.00 0.00 -1.00 0.00 0.00 179.01 178.70 1aiu n GLU 70 N -0.52 -5.00 -2.59 0.00 1.02 -0.93 -4.96 120.64 107.66 1aiu n GLU 70 Ca 0.16 0.60 -0.40 0.00 -0.02 0.00 0.00 57.16 57.50 1aiu n GLU 70 Cb 0.15 -5.23 -0.05 0.00 -0.02 0.00 0.00 31.44 26.29 1aiu n GLU 70 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1aiu s VAL 71 N -3.58 3.80 0.00 2.62 1.01 -0.93 -4.95 120.40 118.37 1aiu s VAL 71 Ca 0.19 1.75 0.00 0.00 0.00 0.00 0.00 61.98 63.92 1aiu s VAL 71 Cb -0.09 -4.11 0.00 0.00 0.00 0.00 0.00 36.38 32.17 1aiu s VAL 71 CO 0.82 0.39 0.01 2.29 0.00 0.00 0.00 175.10 178.61 1aiu n LYS 72 N 1.58 0.34 -4.12 2.72 2.85 -1.26 -4.88 118.16 115.40 1aiu n LYS 72 Ca -0.01 -0.01 -0.12 0.00 -1.05 0.00 0.00 58.31 57.13 1aiu n LYS 72 Cb 0.46 -0.11 -0.11 0.00 -0.65 0.00 0.00 35.03 34.62 1aiu n LYS 72 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1aiu s MET 74 N -2.79 1.74 0.44 0.00 -1.94 -1.26 -3.54 119.30 111.95 1aiu s MET 74 Ca 0.02 -0.50 -0.07 0.00 -1.71 0.00 0.00 55.69 53.42 1aiu s MET 74 Cb -0.02 -1.46 -0.05 0.00 2.01 0.00 0.00 34.83 35.32 1aiu s MET 74 CO -0.03 0.12 0.77 -1.25 -0.01 0.00 0.00 175.02 174.63 1aiu s PRO 75 N 0.38 3.64 -0.09 2.03 0.04 -1.26 -4.64 135.00 135.10 1aiu s PRO 75 Ca -0.10 0.32 0.04 0.00 0.04 0.00 0.00 61.00 61.29 1aiu s PRO 75 Cb -0.14 -2.39 0.00 0.00 0.04 0.00 0.00 34.50 32.02 1aiu s PRO 75 CO 0.03 -0.13 -0.22 0.99 0.04 0.00 0.00 177.00 177.72 1aiu s THR 76 N -2.57 1.90 -0.21 1.26 2.01 -1.04 -1.39 115.64 115.59 1aiu s THR 76 Ca 0.49 -0.93 -0.06 0.00 0.31 0.00 0.00 61.69 61.50 1aiu s THR 76 Cb -0.10 -1.65 -0.03 0.00 0.01 0.00 0.00 72.50 70.73 1aiu s THR 76 CO 0.39 0.52 0.03 -0.36 -0.69 0.00 0.00 174.62 174.51 1aiu s PHE 77 N 0.39 3.07 -0.05 4.92 0.08 -0.42 -1.28 117.98 124.69 1aiu s PHE 77 Ca -0.18 -0.41 0.05 0.00 0.12 0.00 0.00 56.93 56.50 1aiu s PHE 77 Cb -0.18 -2.13 -0.02 0.00 -0.57 0.00 0.00 43.02 40.12 1aiu s PHE 77 CO 0.08 -0.25 -0.18 -0.65 -0.10 0.00 0.00 175.22 174.12 1aiu s GLN 78 N 1.15 2.48 -0.10 0.44 -0.21 -0.82 -2.47 119.66 120.14 1aiu s GLN 78 Ca 0.03 -0.77 0.00 0.00 0.02 0.00 0.00 55.36 54.65 1aiu s GLN 78 Cb -0.14 -2.29 -0.02 0.00 1.00 0.00 0.00 33.01 31.55 1aiu s GLN 78 CO 0.02 0.55 -0.10 -0.06 -2.12 0.00 0.00 175.29 173.58 1aiu s PHE 79 N -0.56 2.85 -0.00 0.91 0.40 -0.56 -1.65 117.98 119.37 1aiu s PHE 79 Ca 0.08 -0.28 0.02 0.00 -0.60 0.00 0.00 56.93 56.16 1aiu s PHE 79 Cb -0.11 -1.77 -0.01 0.00 0.51 0.00 0.00 43.02 41.64 1aiu s PHE 79 CO 0.01 0.07 -0.08 -0.06 0.70 0.00 0.00 175.22 175.86 1aiu s PHE 80 N -0.25 0.69 -0.06 0.36 0.40 -0.51 -0.59 117.98 118.02 1aiu s PHE 80 Ca 0.02 -0.15 -0.00 0.00 -0.60 0.00 0.00 56.93 56.20 1aiu s PHE 80 Cb -0.13 -0.44 0.03 0.00 0.51 0.00 0.00 43.02 42.99 1aiu s PHE 80 CO 0.03 -0.01 -0.02 0.15 0.70 0.00 0.00 175.22 176.07 1aiu s LYS 81 N -0.28 0.71 -1.23 0.44 1.02 -0.16 -0.88 119.74 119.37 1aiu s LYS 81 Ca 0.02 0.02 -0.11 0.00 0.02 0.00 0.00 55.97 55.92 1aiu s LYS 81 Cb -0.03 -0.93 -0.01 0.00 -0.52 0.00 0.00 37.83 36.34 1aiu s LYS 81 CO -0.00 -0.22 0.70 1.63 -0.92 0.00 0.00 175.35 176.54 1aiu n LYS 82 N 4.70 -2.53 -0.37 1.68 4.01 -1.26 -1.66 118.16 122.74 1aiu n LYS 82 Ca -0.15 0.50 0.00 0.00 -0.51 0.00 0.00 58.31 58.16 1aiu n LYS 82 Cb 0.50 -4.54 0.00 0.00 -0.51 0.00 0.00 35.03 30.48 1aiu n LYS 82 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1aiu n GLY 83 N -1.70 0.87 3.59 0.72 0.00 -1.26 -4.98 105.19 102.43 1aiu n GLY 83 Ca -0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.50 1aiu n GLY 83 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1aiu s GLN 84 N -0.29 2.71 -0.23 1.61 0.74 -0.66 -5.08 119.66 118.46 1aiu s GLN 84 Ca 0.00 -0.59 -0.29 0.00 0.05 0.00 0.00 55.36 54.53 1aiu s GLN 84 Cb 0.00 -2.57 -0.00 0.00 1.10 0.00 0.00 33.01 31.53 1aiu s GLN 84 CO 0.00 0.65 1.25 0.21 -0.55 0.00 0.00 175.29 176.85 1aiu s LYS 85 N -0.97 4.11 0.00 1.67 2.20 -1.26 -0.99 119.74 124.50 1aiu s LYS 85 Ca 0.14 1.45 0.08 0.00 -0.36 0.00 0.00 55.97 57.28 1aiu s LYS 85 Cb -0.11 -3.80 0.19 0.00 -1.51 0.00 0.00 37.83 32.60 1aiu s LYS 85 CO 0.03 -0.87 1.10 1.33 -0.36 0.00 0.00 175.35 176.58 1aiu n VAL 86 N 5.71 0.80 -3.61 4.02 0.24 0.24 -4.97 118.33 120.76 1aiu n VAL 86 Ca 0.14 -0.90 -0.02 0.00 -2.04 0.00 0.00 64.34 61.52 1aiu n VAL 86 Cb 0.46 0.63 -0.02 0.00 -1.47 0.00 0.00 33.84 33.44 1aiu n VAL 86 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 1aiu s GLY 87 N -0.93 -0.29 -0.29 7.63 0.00 -1.21 -4.97 107.32 107.26 1aiu s GLY 87 Ca 0.15 1.57 -0.26 0.00 0.00 0.00 0.00 44.72 46.19 1aiu s GLY 87 CO 0.11 0.50 1.31 1.85 0.00 0.00 0.00 173.10 176.87 1aiu s GLU 88 N -2.24 0.20 0.08 2.90 2.12 -1.26 -1.50 118.70 119.00 1aiu s GLU 88 Ca 0.11 0.21 -0.26 0.00 0.36 0.00 0.00 54.97 55.39 1aiu s GLU 88 Cb 0.00 0.10 0.08 0.00 0.26 0.00 0.00 34.13 34.57 1aiu s GLU 88 CO -0.04 -0.03 0.81 -0.59 -0.54 0.00 0.00 175.26 174.87 1aiu s PHE 89 N -0.05 -0.36 0.24 5.30 -0.12 -1.03 -5.04 117.98 116.93 1aiu s PHE 89 Ca 0.06 0.16 0.08 0.00 -0.05 0.00 0.00 56.93 57.18 1aiu s PHE 89 Cb -0.04 0.57 -0.05 0.00 -0.63 0.00 0.00 43.02 42.86 1aiu s PHE 89 CO -0.12 -0.71 -0.12 -1.54 -0.05 0.00 0.00 175.22 172.68 1aiu s SER 90 N -2.65 2.78 0.00 1.98 1.04 -1.26 -1.30 113.70 114.29 1aiu s SER 90 Ca 0.05 -1.08 0.00 0.00 0.48 0.00 0.00 55.95 55.40 1aiu s SER 90 Cb -0.01 -0.17 0.00 0.00 0.10 0.00 0.00 66.02 65.94 1aiu s SER 90 CO -0.07 -0.20 0.00 0.61 0.98 0.00 0.00 173.24 174.55 1aiu n GLY 91 N -0.48 2.60 2.76 7.32 0.00 -0.49 -4.87 105.19 112.03 1aiu n GLY 91 Ca -0.07 -1.79 -0.42 0.00 0.00 0.00 0.00 46.02 43.74 1aiu n GLY 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1aiu n ALA 92 N 0.97 5.76 -3.11 4.61 0.00 -1.26 -4.77 120.51 122.71 1aiu n ALA 92 Ca 0.00 -4.25 -0.42 0.00 0.00 0.00 0.00 53.44 48.76 1aiu n ALA 92 Cb 0.00 -2.93 -0.09 0.00 0.00 0.00 0.00 19.45 16.43 1aiu n ALA 92 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1aiu s ASN 93 N 0.73 5.90 0.18 0.00 3.84 -1.26 -4.97 114.94 119.36 1aiu s ASN 93 Ca 0.43 -1.46 -0.13 0.00 0.21 0.00 0.00 52.86 51.91 1aiu s ASN 93 Cb 0.12 -2.09 0.10 0.00 -0.55 0.00 0.00 41.25 38.83 1aiu s ASN 93 CO -0.02 -0.61 1.83 0.11 -2.79 0.00 0.00 177.10 175.62 1aiu h LYS 94 N 8.60 0.67 -0.26 0.43 1.57 -2.00 -2.15 116.57 123.43 1aiu h LYS 94 Ca -0.26 -0.04 -0.02 0.00 -1.87 0.00 0.00 60.65 58.46 1aiu h LYS 94 Cb 1.10 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 33.24 1aiu h LYS 94 CO 0.83 0.45 0.09 0.93 -0.57 0.00 0.00 179.45 181.18 1aiu h GLU 95 N 0.69 0.39 -0.66 3.15 5.08 -2.00 -2.69 114.58 118.55 1aiu h GLU 95 Ca 0.21 -0.08 -0.05 0.00 -1.00 0.00 0.00 59.36 58.45 1aiu h GLU 95 Cb -0.02 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.14 1aiu h GLU 95 CO -0.08 0.44 0.22 -0.22 -1.00 0.00 0.00 179.01 178.38 1aiu h LYS 96 N 0.25 1.00 0.59 2.33 3.64 -1.97 -0.09 116.57 122.32 1aiu h LYS 96 Ca 0.08 -0.19 -0.03 0.00 -1.27 0.00 0.00 60.65 59.25 1aiu h LYS 96 Cb 0.21 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 31.87 1aiu h LYS 96 CO -0.00 0.85 -0.31 1.25 -2.27 0.00 0.00 179.45 178.96 1aiu h LEU 97 N 0.97 -0.76 -0.95 5.20 5.85 -1.27 -0.13 115.31 124.21 1aiu h LEU 97 Ca 0.22 0.03 -0.07 0.00 0.84 0.00 0.00 57.88 58.91 1aiu h LEU 97 Cb 0.26 0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.47 1aiu h LEU 97 CO -0.01 -0.51 0.03 -0.08 -0.34 0.00 0.00 178.44 177.53 1aiu h GLU 98 N -0.83 0.79 -0.59 1.25 4.81 -1.39 -2.36 114.58 116.27 1aiu h GLU 98 Ca -0.08 -0.20 -0.07 0.00 -0.13 0.00 0.00 59.36 58.88 1aiu h GLU 98 Cb 0.65 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.91 1aiu h GLU 98 CO 0.11 0.78 0.08 0.00 -0.73 0.00 0.00 179.01 179.25 1aiu h ALA 99 N 1.29 1.04 -0.44 2.92 0.00 -0.86 -2.22 119.26 120.98 1aiu h ALA 99 Ca 0.15 -0.26 -0.08 0.00 0.00 0.00 0.00 54.91 54.73 1aiu h ALA 99 Cb 0.41 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 1aiu h ALA 99 CO 0.01 0.61 -0.03 1.15 0.00 0.00 0.00 179.25 181.00 1aiu h THR 100 N 0.90 1.27 -0.86 0.00 2.02 -0.70 -2.69 112.91 112.84 1aiu h THR 100 Ca 0.18 -1.10 0.01 0.00 0.77 0.00 0.00 66.41 66.27 1aiu h THR 100 Cb 0.41 1.09 -0.04 0.00 -1.74 0.00 0.00 68.15 67.86 1aiu h THR 100 CO 0.01 0.38 0.57 0.40 0.37 0.00 0.00 175.52 177.25 1aiu h ILE 101 N 0.65 1.21 0.00 3.11 2.04 -1.21 -1.34 117.51 121.97 1aiu h ILE 101 Ca 0.12 -0.40 -0.06 0.00 1.00 0.00 0.00 64.86 65.53 1aiu h ILE 101 Cb 0.54 -0.05 -0.01 0.00 -0.74 0.00 0.00 36.82 36.57 1aiu h ILE 101 CO 0.03 0.21 -0.28 0.78 0.00 0.00 0.00 178.15 178.90 1aiu h ASN 102 N 1.16 0.00 0.56 1.72 2.35 -1.15 -1.65 115.58 118.57 1aiu h ASN 102 Ca 0.32 0.00 -0.26 0.00 -0.55 0.00 0.00 56.30 55.81 1aiu h ASN 102 Cb -0.12 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.26 1aiu h ASN 102 CO -0.07 0.28 -1.17 -0.08 -1.65 0.00 0.00 177.43 174.74 1aiu h GLU 103 N 0.00 0.30 0.00 0.81 4.22 -0.96 -3.36 114.58 115.59 1aiu h GLU 103 Ca -0.00 -0.45 0.00 0.00 0.08 0.00 0.00 59.36 58.98 1aiu h GLU 103 Cb 0.73 0.16 0.00 0.00 0.50 0.00 0.00 28.75 30.14 1aiu h GLU 103 CO 0.04 1.19 -1.70 1.28 -2.18 0.00 0.00 179.01 177.63 1aiu n LEU 104 N -3.59 0.25 0.00 1.64 4.77 -0.72 -5.12 117.00 114.24 1aiu n LEU 104 Ca -0.08 -0.01 0.02 0.00 -0.03 0.00 0.00 56.01 55.91 1aiu n LEU 104 Cb 0.98 -0.01 0.12 0.00 -2.33 0.00 0.00 43.42 42.17 1aiu n LEU 104 CO 0.53 0.00 0.36 0.55 -1.33 0.00 0.00 177.39 177.50