#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bgs s LYS 2 N 0.00 3.16 -0.15 1.97 2.36 -1.25 -2.20 119.74 123.62 1bgs s LYS 2 Ca 0.00 -0.21 -0.04 0.00 -2.55 0.00 0.00 55.97 53.16 1bgs s LYS 2 Cb 0.00 -4.25 -0.03 0.00 -1.05 0.00 0.00 37.83 32.50 1bgs s LYS 2 CO 0.00 -2.20 -0.01 0.00 1.55 0.00 0.00 175.35 174.69 1bgs s ALA 3 N 5.99 3.15 -0.30 3.13 0.00 -0.68 -4.99 121.76 128.06 1bgs s ALA 3 Ca 0.38 -0.79 -0.02 0.00 0.00 0.00 0.00 51.96 51.53 1bgs s ALA 3 Cb -0.08 -1.65 0.05 0.00 0.00 0.00 0.00 23.12 21.44 1bgs s ALA 3 CO 0.14 0.25 -0.01 0.08 0.00 0.00 0.00 175.76 176.23 1bgs s VAL 4 N 0.21 2.95 -0.45 0.00 1.01 -1.26 -0.70 120.40 122.16 1bgs s VAL 4 Ca -0.00 -1.38 -0.19 0.00 0.00 0.00 0.00 61.98 60.41 1bgs s VAL 4 Cb -0.13 -2.69 0.03 0.00 0.00 0.00 0.00 36.38 33.59 1bgs s VAL 4 CO 0.02 -0.09 0.55 -0.63 0.00 0.00 0.00 175.10 174.95 1bgs s ILE 5 N 1.25 4.95 -0.50 2.22 -1.09 -0.13 -4.98 121.20 122.91 1bgs s ILE 5 Ca -0.05 -0.23 -0.23 0.00 -2.23 0.00 0.00 60.65 57.91 1bgs s ILE 5 Cb -0.20 -4.16 0.04 0.00 -1.58 0.00 0.00 42.46 36.56 1bgs s ILE 5 CO -0.01 -0.57 0.82 0.21 -1.23 0.00 0.00 174.94 174.16 1bgs s ASN 6 N 2.08 6.35 0.00 3.58 3.84 -1.26 -1.44 114.94 128.08 1bgs s ASN 6 Ca 0.16 -0.36 0.10 0.00 0.21 0.00 0.00 52.86 52.98 1bgs s ASN 6 Cb -0.17 -2.39 0.50 0.00 -0.55 0.00 0.00 41.25 38.65 1bgs s ASN 6 CO 0.15 -1.04 1.25 0.61 -2.79 0.00 0.00 177.10 175.28 1bgs n GLY 7 N 5.08 -0.69 0.24 1.21 0.00 -0.05 -2.65 105.19 108.34 1bgs n GLY 7 Ca 0.00 -0.05 -0.13 0.00 0.00 0.00 0.00 46.02 45.85 1bgs n GLY 7 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1bgs h GLU 8 N 0.00 -0.52 0.00 1.61 4.22 -1.81 -2.78 114.58 115.30 1bgs h GLU 8 Ca 0.00 0.04 0.00 0.00 0.08 0.00 0.00 59.36 59.48 1bgs h GLU 8 Cb 0.12 0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.49 1bgs h GLU 8 CO 0.00 -0.21 0.00 0.94 -2.18 0.00 0.00 179.01 177.56 1bgs n GLN 9 N -5.18 0.78 -2.96 1.92 7.27 -1.08 -4.62 117.38 113.50 1bgs n GLN 9 Ca -0.10 0.00 -0.44 0.00 0.07 0.00 0.00 57.00 56.53 1bgs n GLN 9 Cb 0.29 -1.08 -0.02 0.00 2.41 0.00 0.00 30.24 31.83 1bgs n GLN 9 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 1bgs s ILE 10 N -2.00 4.85 0.10 1.69 1.09 -1.25 -4.83 121.20 120.85 1bgs s ILE 10 Ca 0.06 -1.83 -0.29 0.00 -1.10 0.00 0.00 60.65 57.50 1bgs s ILE 10 Cb 0.03 -4.78 -0.11 0.00 -1.06 0.00 0.00 42.46 36.54 1bgs s ILE 10 CO 0.05 -1.49 1.64 0.03 -0.10 0.00 0.00 174.94 175.06 1bgs h ARG 11 N 8.47 -0.54 -4.94 2.79 -0.00 -1.93 -3.41 114.38 114.82 1bgs h ARG 11 Ca 0.18 0.04 -0.51 0.00 -0.50 0.00 0.00 59.98 59.19 1bgs h ARG 11 Cb 1.00 0.12 -0.13 0.00 0.00 0.00 0.00 29.97 30.96 1bgs h ARG 11 CO 1.10 -0.36 -0.48 -1.54 0.00 0.00 0.00 179.97 178.69 1bgs s SER 12 N -4.73 2.02 0.40 7.04 1.04 -1.26 -4.50 113.70 113.72 1bgs s SER 12 Ca -0.16 -1.77 0.16 0.00 0.48 0.00 0.00 55.95 54.66 1bgs s SER 12 Cb 0.07 0.58 0.86 0.00 0.10 0.00 0.00 66.02 67.63 1bgs s SER 12 CO 0.64 -1.06 1.87 -0.29 0.98 0.00 0.00 173.24 175.38 1bgs h ILE 13 N 2.02 1.07 -0.34 -1.02 6.09 -1.87 -2.75 117.51 120.71 1bgs h ILE 13 Ca -0.26 -1.14 -0.15 0.00 -1.37 0.00 0.00 64.86 61.94 1bgs h ILE 13 Cb 1.24 1.64 -0.00 0.00 0.47 0.00 0.00 36.82 40.17 1bgs h ILE 13 CO 0.39 0.31 -0.36 0.28 -3.07 0.00 0.00 178.15 175.70 1bgs h SER 14 N 0.00 0.90 -0.71 2.19 0.02 -1.96 -2.80 113.55 111.19 1bgs h SER 14 Ca -0.00 -0.48 0.15 0.00 -0.84 0.00 0.00 61.79 60.62 1bgs h SER 14 Cb 0.62 -0.25 -0.13 0.00 0.14 0.00 0.00 62.40 62.77 1bgs h SER 14 CO 0.04 1.19 -0.10 -0.78 -1.14 0.00 0.00 176.83 176.04 1bgs h ASP 15 N 0.63 -0.52 0.26 3.07 3.58 -1.92 -0.34 116.42 121.17 1bgs h ASP 15 Ca 0.05 0.20 -0.01 0.00 0.42 0.00 0.00 57.03 57.70 1bgs h ASP 15 Cb 0.95 0.39 -0.00 0.00 1.72 0.00 0.00 39.33 42.39 1bgs h ASP 15 CO 0.09 -0.21 -0.16 0.25 -2.88 0.00 0.00 179.24 176.33 1bgs h LEU 16 N 0.04 -0.41 -0.87 2.28 6.46 -1.39 -1.88 115.31 119.55 1bgs h LEU 16 Ca 0.36 0.03 0.10 0.00 -0.12 0.00 0.00 57.88 58.25 1bgs h LEU 16 Cb 0.59 0.12 -0.07 0.00 -0.73 0.00 0.00 40.66 40.57 1bgs h LEU 16 CO -0.69 -0.26 0.51 0.45 -0.62 0.00 0.00 178.44 177.83 1bgs h HIS 17 N -0.41 0.92 -0.17 1.25 3.86 -1.01 0.87 115.15 120.47 1bgs h HIS 17 Ca -0.02 0.03 -0.07 0.00 -1.16 0.00 0.00 60.37 59.15 1bgs h HIS 17 Cb 0.34 -0.29 -0.01 0.00 1.06 0.00 0.00 27.41 28.52 1bgs h HIS 17 CO -0.09 0.38 -0.21 1.96 0.86 0.00 0.00 177.93 180.83 1bgs h GLN 18 N 0.85 0.29 -0.04 2.45 1.08 -0.70 -1.82 115.11 117.20 1bgs h GLN 18 Ca 0.42 -0.09 -0.05 0.00 -1.45 0.00 0.00 58.65 57.49 1bgs h GLN 18 Cb 0.38 -0.03 0.00 0.00 -0.05 0.00 0.00 27.48 27.78 1bgs h GLN 18 CO -0.25 0.49 -0.16 1.15 -0.95 0.00 0.00 178.83 179.11 1bgs h THR 19 N 0.26 1.46 -0.80 -0.54 2.02 -0.27 -2.76 112.91 112.28 1bgs h THR 19 Ca 0.05 -1.60 0.10 0.00 0.77 0.00 0.00 66.41 65.73 1bgs h THR 19 Cb 0.52 2.40 -0.08 0.00 -1.74 0.00 0.00 68.15 69.26 1bgs h THR 19 CO 0.03 0.44 0.44 -0.07 0.37 0.00 0.00 175.52 176.74 1bgs h LEU 20 N -0.38 0.61 0.34 2.58 4.07 -0.72 0.19 115.31 122.00 1bgs h LEU 20 Ca -0.01 0.06 -0.01 0.00 0.08 0.00 0.00 57.88 58.00 1bgs h LEU 20 Cb 0.80 -0.05 -0.01 0.00 1.08 0.00 0.00 40.66 42.47 1bgs h LEU 20 CO 0.03 0.33 -0.28 0.50 -1.08 0.00 0.00 178.44 177.95 1bgs h LYS 21 N 0.73 -0.60 -0.00 1.13 3.64 -1.33 0.33 116.57 120.46 1bgs h LYS 21 Ca 0.40 0.04 -0.23 0.00 -1.27 0.00 0.00 60.65 59.59 1bgs h LYS 21 Cb 0.41 0.14 0.00 0.00 -0.41 0.00 0.00 32.23 32.37 1bgs h LYS 21 CO -0.27 -0.40 -0.95 0.87 -2.27 0.00 0.00 179.45 176.42 1bgs h LYS 22 N -0.63 0.45 -0.31 1.90 1.79 -1.21 -1.33 116.57 117.23 1bgs h LYS 22 Ca -0.03 -0.48 -0.12 0.00 -2.18 0.00 0.00 60.65 57.84 1bgs h LYS 22 Cb 0.55 0.14 -0.01 0.00 -1.58 0.00 0.00 32.23 31.32 1bgs h LYS 22 CO -0.02 1.13 -0.30 0.93 -1.08 0.00 0.00 179.45 180.11 1bgs h GLU 23 N 0.25 0.65 -0.21 3.15 4.39 -0.51 -3.24 114.58 119.06 1bgs h GLU 23 Ca -0.09 -0.29 0.00 0.00 0.34 0.00 0.00 59.36 59.33 1bgs h GLU 23 Cb 1.59 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 30.22 1bgs h GLU 23 CO 0.17 0.88 0.00 1.28 -1.16 0.00 0.00 179.01 180.17 1bgs n LEU 24 N -4.08 2.98 -3.50 1.33 4.77 0.12 -4.84 117.00 113.78 1bgs n LEU 24 Ca -0.01 -1.30 -0.21 0.00 -0.03 0.00 0.00 56.01 54.45 1bgs n LEU 24 Cb 0.47 -0.13 0.03 0.00 -2.33 0.00 0.00 43.42 41.46 1bgs n LEU 24 CO 0.44 0.60 0.01 0.00 -1.33 0.00 0.00 177.39 177.11 1bgs n ALA 25 N 1.20 -2.57 -1.81 -1.18 0.00 -0.61 -4.82 120.51 110.71 1bgs n ALA 25 Ca 0.15 -0.13 -0.30 0.00 0.00 0.00 0.00 53.44 53.15 1bgs n ALA 25 Cb 0.52 -3.40 0.07 0.00 0.00 0.00 0.00 19.45 16.64 1bgs n ALA 25 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1bgs s LEU 26 N -5.58 2.72 0.54 0.00 1.02 -0.60 -4.92 118.68 111.85 1bgs s LEU 26 Ca 0.31 1.08 -0.21 0.00 0.02 0.00 0.00 54.13 55.33 1bgs s LEU 26 Cb -0.09 -3.75 -0.05 0.00 0.02 0.00 0.00 46.19 42.31 1bgs s LEU 26 CO 0.82 -1.63 1.22 -2.16 0.02 0.00 0.00 176.35 174.62 1bgs s PRO 27 N -5.37 3.26 0.47 1.29 0.04 -1.26 -4.89 135.00 128.54 1bgs s PRO 27 Ca 0.60 1.89 0.17 0.00 0.04 0.00 0.00 61.00 63.69 1bgs s PRO 27 Cb -0.12 -2.14 1.11 0.00 0.04 0.00 0.00 34.50 33.39 1bgs s PRO 27 CO 0.52 -0.99 2.02 0.93 0.04 0.00 0.00 177.00 179.52 1bgs h GLU 28 N 1.37 0.00 0.00 4.56 4.39 -1.99 0.15 114.58 123.06 1bgs h GLU 28 Ca -0.50 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.20 1bgs h GLU 28 Cb 1.28 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.93 1bgs h GLU 28 CO 0.57 0.15 0.00 2.48 -1.16 0.00 0.00 179.01 181.06 1bgs n TYR 29 N -4.24 0.00 -1.58 4.33 0.18 -1.26 -4.95 117.16 109.65 1bgs n TYR 29 Ca -0.02 0.00 -0.53 0.00 1.88 0.00 0.00 57.90 59.22 1bgs n TYR 29 Cb 0.23 0.00 -0.06 0.00 -0.38 0.00 0.00 39.34 39.12 1bgs n TYR 29 CO 0.00 0.00 0.00 0.98 -2.08 0.00 0.00 176.86 175.76 1bgs n TYR 30 N -0.77 1.37 1.64 -3.48 9.36 0.52 -4.88 117.16 120.91 1bgs n TYR 30 Ca 0.11 0.71 0.15 0.00 3.32 0.00 0.00 57.90 62.19 1bgs n TYR 30 Cb 0.05 -2.29 0.67 0.00 -0.63 0.00 0.00 39.34 37.14 1bgs n TYR 30 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1bgs n GLY 31 N 2.36 -0.49 3.63 2.98 0.00 -1.26 -4.91 105.19 107.50 1bgs n GLY 31 Ca 0.19 -0.34 -0.20 0.00 0.00 0.00 0.00 46.02 45.67 1bgs n GLY 31 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1bgs n GLU 32 N -0.41 -5.42 -3.86 1.61 1.02 -1.26 -4.96 120.64 107.37 1bgs n GLU 32 Ca 0.20 0.68 -0.08 0.00 -0.02 0.00 0.00 57.16 57.94 1bgs n GLU 32 Cb 0.26 -5.38 -0.01 0.00 -0.02 0.00 0.00 31.44 26.29 1bgs n GLU 32 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1bgs s ASN 33 N -4.33 -0.15 0.20 1.62 2.20 -1.26 -4.98 114.94 108.24 1bgs s ASN 33 Ca 0.02 -0.79 0.04 0.00 -0.94 0.00 0.00 52.86 51.19 1bgs s ASN 33 Cb -0.01 0.75 0.11 0.00 -2.00 0.00 0.00 41.25 40.10 1bgs s ASN 33 CO 0.79 -1.41 1.46 -0.07 -2.94 0.00 0.00 177.10 174.93 1bgs h LEU 34 N 2.02 0.21 -0.65 3.54 3.38 -1.99 -1.08 115.31 120.74 1bgs h LEU 34 Ca -0.23 -0.15 -0.09 0.00 0.09 0.00 0.00 57.88 57.50 1bgs h LEU 34 Cb 1.25 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.91 1bgs h LEU 34 CO 0.29 0.89 0.07 0.44 0.09 0.00 0.00 178.44 180.22 1bgs h ASP 35 N 0.11 1.06 -0.61 -0.43 3.32 -1.98 -1.46 116.42 116.43 1bgs h ASP 35 Ca -0.02 -0.28 -0.08 0.00 0.02 0.00 0.00 57.03 56.67 1bgs h ASP 35 Cb 1.33 -0.28 -0.03 0.00 0.22 0.00 0.00 39.33 40.58 1bgs h ASP 35 CO 0.11 1.07 0.10 0.00 -1.72 0.00 0.00 179.24 178.80 1bgs h ALA 36 N 1.03 0.97 -0.08 3.45 0.00 -1.88 -2.31 119.26 120.44 1bgs h ALA 36 Ca 0.19 -0.27 -0.21 0.00 0.00 0.00 0.00 54.91 54.62 1bgs h ALA 36 Cb 0.48 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1bgs h ALA 36 CO 0.02 0.64 -0.82 1.25 0.00 0.00 0.00 179.25 180.35 1bgs h LEU 37 N 0.97 0.69 -0.10 0.00 5.85 -0.75 -1.96 115.31 120.01 1bgs h LEU 37 Ca 0.19 -0.48 0.04 0.00 0.84 0.00 0.00 57.88 58.47 1bgs h LEU 37 Cb 0.43 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.21 1bgs h LEU 37 CO 0.01 1.25 -0.14 -0.25 -0.34 0.00 0.00 178.44 178.98 1bgs h TRP 38 N 0.37 -0.36 -0.40 1.25 2.91 -1.20 0.44 115.95 118.95 1bgs h TRP 38 Ca -0.06 0.02 -0.01 0.00 1.13 0.00 0.00 58.89 59.97 1bgs h TRP 38 Cb 1.43 0.17 -0.02 0.00 -0.51 0.00 0.00 29.16 30.23 1bgs h TRP 38 CO 0.07 -0.21 0.22 0.22 -1.03 0.00 0.00 178.44 177.71 1bgs h ASP 39 N -0.19 0.51 -0.91 2.65 3.58 -1.32 0.19 116.42 120.92 1bgs h ASP 39 Ca 0.08 -0.10 0.07 0.00 0.42 0.00 0.00 57.03 57.50 1bgs h ASP 39 Cb 0.30 -0.13 -0.06 0.00 1.72 0.00 0.00 39.33 41.16 1bgs h ASP 39 CO -0.21 0.46 0.57 0.00 -2.88 0.00 0.00 179.24 177.18 1bgs h ALA 40 N 1.07 1.26 -0.00 -0.78 0.00 -1.18 0.76 119.26 120.39 1bgs h ALA 40 Ca 0.14 -0.01 -0.26 0.00 0.00 0.00 0.00 54.91 54.78 1bgs h ALA 40 Cb 0.07 -0.25 0.02 0.00 0.00 0.00 0.00 17.79 17.62 1bgs h ALA 40 CO -0.02 0.32 -1.02 -0.07 0.00 0.00 0.00 179.25 178.46 1bgs h LEU 41 N 1.03 0.84 0.00 0.00 4.07 -0.54 -1.46 115.31 119.25 1bgs h LEU 41 Ca 0.40 -0.67 0.00 0.00 0.08 0.00 0.00 57.88 57.69 1bgs h LEU 41 Cb 0.19 -0.26 0.00 0.00 1.08 0.00 0.00 40.66 41.67 1bgs h LEU 41 CO -0.18 1.47 -0.76 0.71 -1.08 0.00 0.00 178.44 178.60 1bgs h THR 42 N 0.37 0.00 -0.23 0.22 1.35 -0.45 -3.42 112.91 110.75 1bgs h THR 42 Ca -0.12 -0.58 -0.21 0.00 -0.55 0.00 0.00 66.41 64.95 1bgs h THR 42 Cb 1.67 1.09 -0.39 0.00 -1.73 0.00 0.00 68.15 68.79 1bgs h THR 42 CO 0.20 0.00 -1.07 0.61 -0.25 0.00 0.00 175.52 175.01 1bgs n GLY 43 N 1.31 1.57 0.80 5.82 0.00 0.26 -4.94 105.19 110.01 1bgs n GLY 43 Ca 0.02 -1.00 0.00 0.00 0.00 0.00 0.00 46.02 45.05 1bgs n GLY 43 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 173.32 175.19 1bgs n TRP 44 N -0.10 -0.77 -2.53 1.61 -0.00 -0.84 -4.83 117.44 109.98 1bgs n TRP 44 Ca 0.07 0.00 -0.39 0.00 -0.00 0.00 0.00 57.50 57.19 1bgs n TRP 44 Cb 0.96 0.20 -0.04 0.00 -0.00 0.00 0.00 31.31 32.43 1bgs n TRP 44 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 177.69 177.77 1bgs s VAL 45 N -1.40 3.65 0.31 5.87 1.01 -0.61 -5.03 120.40 124.20 1bgs s VAL 45 Ca 0.00 1.50 -0.28 0.00 0.00 0.00 0.00 61.98 63.20 1bgs s VAL 45 Cb 0.00 -3.89 -0.09 0.00 0.00 0.00 0.00 36.38 32.39 1bgs s VAL 45 CO 0.00 0.24 1.09 -0.70 0.00 0.00 0.00 175.10 175.73 1bgs s GLU 46 N -1.82 4.50 0.13 2.72 2.12 -1.26 -5.04 118.70 120.06 1bgs s GLU 46 Ca 0.49 1.73 0.11 0.00 0.36 0.00 0.00 54.97 57.66 1bgs s GLU 46 Cb -0.27 -3.01 -0.04 0.00 0.26 0.00 0.00 34.13 31.06 1bgs s GLU 46 CO 0.35 0.11 -0.26 0.71 -0.54 0.00 0.00 175.26 175.63 1bgs s TYR 47 N -1.29 2.23 0.44 5.30 2.02 -1.26 -4.20 117.35 120.58 1bgs s TYR 47 Ca 0.48 -0.38 -0.26 0.00 -0.37 0.00 0.00 57.07 56.54 1bgs s TYR 47 Cb -0.29 -1.19 -0.09 0.00 -0.40 0.00 0.00 41.96 39.98 1bgs s TYR 47 CO 0.38 0.34 1.43 -1.25 -1.57 0.00 0.00 175.55 174.87 1bgs s PRO 48 N -2.12 3.77 -0.10 -1.71 0.04 -1.26 -4.98 135.00 128.65 1bgs s PRO 48 Ca 0.14 2.43 0.04 0.00 0.04 0.00 0.00 61.00 63.64 1bgs s PRO 48 Cb -0.10 -2.71 -0.00 0.00 0.04 0.00 0.00 34.50 31.73 1bgs s PRO 48 CO 0.06 -0.75 -0.23 -1.17 0.04 0.00 0.00 177.00 174.95 1bgs s LEU 49 N -2.60 2.16 -0.11 -3.56 0.20 0.20 -1.49 118.68 113.48 1bgs s LEU 49 Ca 0.59 -0.53 0.00 0.00 0.69 0.00 0.00 54.13 54.89 1bgs s LEU 49 Cb -0.44 -1.43 0.02 0.00 -0.43 0.00 0.00 46.19 43.91 1bgs s LEU 49 CO 0.57 0.17 -0.10 0.54 -0.29 0.00 0.00 176.35 177.24 1bgs s VAL 50 N 0.30 1.13 -0.25 1.68 0.11 -0.94 -1.70 120.40 120.73 1bgs s VAL 50 Ca -0.17 -0.38 -0.06 0.00 -2.93 0.00 0.00 61.98 58.44 1bgs s VAL 50 Cb -0.17 -1.10 -0.01 0.00 -1.53 0.00 0.00 36.38 33.56 1bgs s VAL 50 CO 0.08 0.38 0.04 -0.22 -3.33 0.00 0.00 175.10 172.05 1bgs s LEU 51 N 1.43 3.41 -0.40 2.54 2.96 -0.10 -1.68 118.68 126.83 1bgs s LEU 51 Ca 0.00 -0.40 -0.12 0.00 -0.22 0.00 0.00 54.13 53.38 1bgs s LEU 51 Cb -0.13 -1.86 0.04 0.00 0.50 0.00 0.00 46.19 44.73 1bgs s LEU 51 CO -0.06 -0.08 0.27 -0.70 -1.32 0.00 0.00 176.35 174.46 1bgs s GLU 52 N 1.54 2.85 -0.47 1.98 2.12 0.12 -1.08 118.70 125.77 1bgs s GLU 52 Ca 0.05 -1.16 -0.12 0.00 0.36 0.00 0.00 54.97 54.10 1bgs s GLU 52 Cb -0.15 -3.86 0.10 0.00 0.26 0.00 0.00 34.13 30.47 1bgs s GLU 52 CO 0.01 -0.80 0.36 -0.46 -0.54 0.00 0.00 175.26 173.84 1bgs s TRP 53 N 1.58 3.32 0.19 5.30 -0.11 -0.18 -0.96 118.94 128.08 1bgs s TRP 53 Ca 0.03 -1.41 -0.27 0.00 1.22 0.00 0.00 56.10 55.67 1bgs s TRP 53 Cb -0.20 -3.32 -0.08 0.00 -1.50 0.00 0.00 33.47 28.37 1bgs s TRP 53 CO 0.07 -0.91 0.85 1.03 -4.62 0.00 0.00 176.95 173.37 1bgs s ARG 54 N 1.50 4.69 -0.66 5.86 0.52 -0.52 -2.29 118.95 128.05 1bgs s ARG 54 Ca 0.04 1.30 -0.04 0.00 -0.52 0.00 0.00 55.73 56.51 1bgs s ARG 54 Cb -0.26 -3.27 0.00 0.00 0.52 0.00 0.00 34.95 31.94 1bgs s ARG 54 CO 0.03 0.54 0.49 1.04 0.02 0.00 0.00 175.30 177.42 1bgs n GLN 55 N 1.61 -3.40 -0.36 3.54 3.00 -1.01 -0.87 117.38 119.88 1bgs n GLN 55 Ca -0.04 0.40 0.06 0.00 -0.01 0.00 0.00 57.00 57.41 1bgs n GLN 55 Cb 0.48 -4.14 0.23 0.00 0.00 0.00 0.00 30.24 26.81 1bgs n GLN 55 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.06 177.41 1bgs h PHE 56 N -1.12 1.16 0.00 1.08 3.04 -1.77 -2.64 116.94 116.69 1bgs h PHE 56 Ca -0.26 0.03 -0.09 0.00 3.98 0.00 0.00 57.97 61.62 1bgs h PHE 56 Cb 1.17 -0.37 -0.01 0.00 2.56 0.00 0.00 35.95 39.30 1bgs h PHE 56 CO 0.24 0.48 -0.45 0.93 -2.02 0.00 0.00 178.31 177.49 1bgs h GLU 57 N 1.03 0.00 -0.00 1.11 4.39 -1.94 -1.40 114.58 117.76 1bgs h GLU 57 Ca 0.49 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 60.19 1bgs h GLU 57 Cb 0.44 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.09 1bgs h GLU 57 CO -0.25 0.45 0.00 1.96 -1.16 0.00 0.00 179.01 180.01 1bgs h GLN 58 N 0.00 0.01 -0.67 2.33 1.08 -1.76 -2.65 115.11 113.45 1bgs h GLN 58 Ca -0.00 -0.00 0.14 0.00 -1.45 0.00 0.00 58.65 57.34 1bgs h GLN 58 Cb 0.80 -0.00 -0.12 0.00 -0.05 0.00 0.00 27.48 28.12 1bgs h GLN 58 CO 0.06 0.17 -0.01 1.03 -0.95 0.00 0.00 178.83 179.14 1bgs h SER 59 N -0.16 -0.32 0.55 1.46 0.87 -1.10 -1.22 113.55 113.63 1bgs h SER 59 Ca 0.00 0.17 -0.02 0.00 -1.23 0.00 0.00 61.79 60.71 1bgs h SER 59 Cb 0.17 0.31 -0.01 0.00 -0.44 0.00 0.00 62.40 62.42 1bgs h SER 59 CO -0.00 -0.14 -0.41 0.50 -0.53 0.00 0.00 176.83 176.25 1bgs h LYS 60 N 0.11 -0.90 -0.76 2.24 3.64 -1.19 -0.24 116.57 119.46 1bgs h LYS 60 Ca 0.36 0.06 0.07 0.00 -1.27 0.00 0.00 60.65 59.86 1bgs h LYS 60 Cb 0.59 0.21 -0.06 0.00 -0.41 0.00 0.00 32.23 32.56 1bgs h LYS 60 CO -0.59 -0.60 0.45 -0.56 -2.27 0.00 0.00 179.45 175.88 1bgs h GLN 61 N -0.94 0.79 -0.80 1.90 3.07 -0.88 0.51 115.11 118.77 1bgs h GLN 61 Ca -0.06 -0.05 -0.03 0.00 0.09 0.00 0.00 58.65 58.60 1bgs h GLN 61 Cb 0.79 -0.18 -0.04 0.00 0.08 0.00 0.00 27.48 28.13 1bgs h GLN 61 CO 0.02 0.52 0.39 -0.07 0.09 0.00 0.00 178.83 179.78 1bgs h LEU 62 N 0.81 1.04 -2.99 0.06 4.07 -1.33 -2.48 115.31 114.49 1bgs h LEU 62 Ca 0.34 -0.13 -0.09 0.00 0.08 0.00 0.00 57.88 58.08 1bgs h LEU 62 Cb 0.21 -0.27 -0.05 0.00 1.08 0.00 0.00 40.66 41.63 1bgs h LEU 62 CO -0.19 0.87 0.12 0.41 -1.08 0.00 0.00 178.44 178.57 1bgs n THR 63 N -4.36 2.14 -4.34 0.22 -1.04 -0.11 -4.63 114.28 102.16 1bgs n THR 63 Ca 0.07 -1.10 -0.37 0.00 -2.04 0.00 0.00 64.05 60.61 1bgs n THR 63 Cb 0.13 -0.41 -0.06 0.00 -1.82 0.00 0.00 70.33 68.17 1bgs n THR 63 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 1bgs n GLU 64 N 0.17 -1.94 -1.70 -2.82 1.02 -0.76 -0.35 120.64 114.26 1bgs n GLU 64 Ca 0.26 0.25 -0.17 0.00 -0.02 0.00 0.00 57.16 57.48 1bgs n GLU 64 Cb 1.04 -4.72 -0.06 0.00 -0.02 0.00 0.00 31.44 27.68 1bgs n GLU 64 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 1bgs n ASN 65 N -2.64 -4.61 0.24 1.62 3.02 0.17 -4.89 115.26 108.17 1bgs n ASN 65 Ca 0.01 0.35 0.13 0.00 -0.03 0.00 0.00 54.58 55.04 1bgs n ASN 65 Cb 0.52 -4.10 0.31 0.00 -0.61 0.00 0.00 39.78 35.90 1bgs n ASN 65 CO 0.00 0.00 0.00 1.23 -2.62 0.00 0.00 177.26 175.87 1bgs h GLY 66 N 0.00 0.00 1.81 7.41 0.00 -0.89 -3.12 103.07 108.29 1bgs h GLY 66 Ca -0.36 0.00 0.01 0.00 0.00 0.00 0.00 47.33 46.98 1bgs h GLY 66 CO 0.51 0.00 0.08 0.00 0.00 0.00 0.00 176.54 177.13 1bgs h ALA 67 N 2.00 1.41 -0.22 3.60 0.00 -1.84 -2.66 119.26 121.56 1bgs h ALA 67 Ca -0.00 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 1bgs h ALA 67 Cb 0.87 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 1bgs h ALA 67 CO 0.00 -0.10 -0.05 1.49 0.00 0.00 0.00 179.25 180.59 1bgs h GLU 68 N 0.00 0.42 -0.13 0.00 4.57 -1.93 -0.09 114.58 117.43 1bgs h GLU 68 Ca 0.02 -0.16 -0.08 0.00 -1.18 0.00 0.00 59.36 57.96 1bgs h GLU 68 Cb 0.18 -0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 28.73 1bgs h GLU 68 CO -0.00 0.66 -0.29 0.66 -1.18 0.00 0.00 179.01 178.86 1bgs h SER 69 N 0.16 0.24 1.28 1.04 4.64 -1.67 0.14 113.55 119.38 1bgs h SER 69 Ca 0.06 -0.08 -0.04 0.00 -0.47 0.00 0.00 61.79 61.26 1bgs h SER 69 Cb 0.50 -0.06 -0.01 0.00 -0.31 0.00 0.00 62.40 62.52 1bgs h SER 69 CO 0.02 0.53 -0.20 -0.37 -0.87 0.00 0.00 176.83 175.94 1bgs h VAL 70 N 0.21 0.41 -0.35 0.95 -1.51 -1.50 -2.51 116.25 111.94 1bgs h VAL 70 Ca 0.03 -1.22 -0.11 0.00 -1.23 0.00 0.00 66.70 64.18 1bgs h VAL 70 Cb 0.63 1.91 -0.01 0.00 -2.13 0.00 0.00 31.29 31.68 1bgs h VAL 70 CO 0.05 0.19 -0.21 0.25 -1.23 0.00 0.00 177.57 176.61 1bgs h LEU 71 N 0.00 0.68 -1.41 4.19 5.85 0.46 -3.03 115.31 122.05 1bgs h LEU 71 Ca -0.00 -0.23 -0.04 0.00 0.84 0.00 0.00 57.88 58.45 1bgs h LEU 71 Cb 0.89 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 41.72 1bgs h LEU 71 CO 0.03 0.89 -0.02 -0.61 -0.34 0.00 0.00 178.44 178.39 1bgs h GLN 72 N 0.60 0.36 -0.31 1.25 5.75 -0.46 -2.34 115.11 119.96 1bgs h GLN 72 Ca 0.09 -0.07 -0.13 0.00 -0.15 0.00 0.00 58.65 58.39 1bgs h GLN 72 Cb 0.69 -0.06 -0.00 0.00 1.07 0.00 0.00 27.48 29.18 1bgs h GLN 72 CO 0.05 0.41 -0.31 0.28 -2.65 0.00 0.00 178.83 176.61 1bgs h VAL 73 N 0.35 1.29 -0.82 2.39 2.07 -1.33 -0.54 116.25 119.67 1bgs h VAL 73 Ca 0.08 -1.48 -0.00 0.00 0.82 0.00 0.00 66.70 66.12 1bgs h VAL 73 Cb 0.27 1.53 -0.04 0.00 -1.52 0.00 0.00 31.29 31.53 1bgs h VAL 73 CO 0.01 0.48 0.50 -0.26 0.02 0.00 0.00 177.57 178.32 1bgs h PHE 74 N 0.53 1.06 -0.51 1.57 -1.00 -1.50 -0.84 116.94 116.25 1bgs h PHE 74 Ca 0.05 0.00 -0.05 0.00 2.81 0.00 0.00 57.97 60.78 1bgs h PHE 74 Cb 0.89 -0.35 -0.02 0.00 3.61 0.00 0.00 35.95 40.07 1bgs h PHE 74 CO 0.07 0.70 0.11 0.00 -1.61 0.00 0.00 178.31 177.58 1bgs h ARG 75 N 1.12 0.82 -0.66 1.51 3.08 -0.90 -1.95 114.38 117.41 1bgs h ARG 75 Ca 0.29 -0.20 0.00 0.00 0.07 0.00 0.00 59.98 60.14 1bgs h ARG 75 Cb -0.06 -0.10 -0.03 0.00 0.08 0.00 0.00 29.97 29.85 1bgs h ARG 75 CO -0.06 0.80 0.43 0.93 -1.07 0.00 0.00 179.97 180.99 1bgs h GLU 76 N 0.71 0.88 -0.61 0.04 5.08 -0.93 0.16 114.58 119.90 1bgs h GLU 76 Ca 0.16 -0.06 0.01 0.00 -1.00 0.00 0.00 59.36 58.46 1bgs h GLU 76 Cb 0.35 -0.19 -0.03 0.00 0.50 0.00 0.00 28.75 29.38 1bgs h GLU 76 CO 0.00 0.60 0.40 0.00 -1.00 0.00 0.00 179.01 179.02 1bgs h ALA 77 N 1.23 0.77 -0.74 3.43 0.00 -1.06 -0.55 119.26 122.35 1bgs h ALA 77 Ca 0.24 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.05 1bgs h ALA 77 Cb -0.08 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.43 1bgs h ALA 77 CO -0.05 0.21 0.25 -0.22 0.00 0.00 0.00 179.25 179.44 1bgs h LYS 78 N 0.83 1.13 0.00 0.00 3.64 -1.11 -2.13 116.57 118.93 1bgs h LYS 78 Ca 0.22 -0.23 -0.04 0.00 -1.27 0.00 0.00 60.65 59.33 1bgs h LYS 78 Cb -0.09 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 31.55 1bgs h LYS 78 CO -0.05 0.95 -0.21 0.00 -2.27 0.00 0.00 179.45 177.87 1bgs h ALA 79 N 1.13 1.30 0.00 5.00 0.00 -0.18 -1.12 119.26 125.38 1bgs h ALA 79 Ca 0.24 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1bgs h ALA 79 Cb 0.28 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1bgs h ALA 79 CO -0.01 0.27 0.00 0.39 0.00 0.00 0.00 179.25 179.89 1bgs n GLU 80 N -3.77 0.16 0.00 0.00 -0.58 -0.29 -4.89 120.64 111.27 1bgs n GLU 80 Ca -0.02 0.06 0.00 0.00 -0.42 0.00 0.00 57.16 56.78 1bgs n GLU 80 Cb 0.32 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.69 1bgs n GLU 80 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1bgs n GLY 81 N 1.02 1.14 3.77 0.62 0.00 -0.42 -5.08 105.19 106.23 1bgs n GLY 81 Ca 0.09 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.71 1bgs n GLY 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bgs s ALA 82 N -2.00 3.23 -1.16 4.61 0.00 -1.03 -4.91 121.76 120.50 1bgs s ALA 82 Ca 0.00 1.47 -0.14 0.00 0.00 0.00 0.00 51.96 53.29 1bgs s ALA 82 Cb 0.00 -3.59 0.17 0.00 0.00 0.00 0.00 23.12 19.70 1bgs s ALA 82 CO 0.00 -1.21 1.37 0.34 0.00 0.00 0.00 175.76 176.25 1bgs s ASP 83 N -0.51 7.02 -0.08 0.00 -1.08 -1.26 -4.56 116.67 116.20 1bgs s ASP 83 Ca 0.61 -2.89 0.04 0.00 -0.52 0.00 0.00 52.55 49.79 1bgs s ASP 83 Cb -0.44 -2.39 0.00 0.00 -1.46 0.00 0.00 42.92 38.64 1bgs s ASP 83 CO 0.56 -0.77 -0.19 -0.63 0.52 0.00 0.00 175.17 174.67 1bgs s ILE 84 N 1.57 1.64 -0.21 4.11 1.01 -1.25 -0.63 121.20 127.45 1bgs s ILE 84 Ca 0.40 -0.79 -0.04 0.00 0.00 0.00 0.00 60.65 60.22 1bgs s ILE 84 Cb -0.04 -1.44 -0.01 0.00 0.01 0.00 0.00 42.46 40.99 1bgs s ILE 84 CO -0.02 0.47 -0.05 -0.89 0.00 0.00 0.00 174.94 174.45 1bgs s THR 85 N 0.36 3.42 -0.19 2.92 2.01 -0.69 -4.94 115.64 118.53 1bgs s THR 85 Ca -0.14 -0.48 -0.09 0.00 0.31 0.00 0.00 61.69 61.29 1bgs s THR 85 Cb -0.16 -2.54 -0.05 0.00 0.01 0.00 0.00 72.50 69.76 1bgs s THR 85 CO 0.06 0.43 0.11 -0.63 -0.69 0.00 0.00 174.62 173.90 1bgs s ILE 86 N 1.30 5.21 -0.31 1.82 1.01 -1.26 -0.92 121.20 128.04 1bgs s ILE 86 Ca 0.04 0.12 0.03 0.00 0.00 0.00 0.00 60.65 60.83 1bgs s ILE 86 Cb -0.14 -3.37 0.09 0.00 0.01 0.00 0.00 42.46 39.05 1bgs s ILE 86 CO -0.02 0.45 0.02 -0.63 0.00 0.00 0.00 174.94 174.76 1bgs s ILE 87 N 0.36 2.00 -0.85 2.92 1.01 -0.24 -4.99 121.20 121.41 1bgs s ILE 87 Ca 0.06 -2.01 -0.22 0.00 0.00 0.00 0.00 60.65 58.48 1bgs s ILE 87 Cb -0.11 -2.41 0.09 0.00 0.01 0.00 0.00 42.46 40.03 1bgs s ILE 87 CO -0.01 -0.48 1.16 -0.76 0.00 0.00 0.00 174.94 174.85 1bgs s LEU 88 N 1.07 4.34 0.00 2.97 1.02 -1.26 -1.01 118.68 125.81 1bgs s LEU 88 Ca 0.06 -1.46 0.28 0.00 0.02 0.00 0.00 54.13 53.03 1bgs s LEU 88 Cb -0.19 -2.46 1.01 0.00 0.02 0.00 0.00 46.19 44.57 1bgs s LEU 88 CO -0.10 -1.34 1.72 -1.20 0.02 0.00 0.00 176.35 175.45