#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 0.46 -0.03 1.64 2.36 -1.26 -0.73 119.74 122.19 1bgs s LYS 2 Ca 0.00 -0.31 -0.04 0.00 -2.55 0.00 0.00 55.97 53.08 1bgs s LYS 2 Cb 0.00 -2.01 -0.04 0.00 -1.05 0.00 0.00 37.83 34.73 1bgs s LYS 2 CO 0.00 -0.65 0.18 0.00 1.55 0.00 0.00 175.35 176.43 1bgs s ALA 3 N 1.95 3.94 -0.09 3.13 0.00 0.67 -5.00 121.76 126.36 1bgs s ALA 3 Ca 0.00 -0.73 -0.00 0.00 0.00 0.00 0.00 51.96 51.23 1bgs s ALA 3 Cb -0.17 -1.91 0.02 0.00 0.00 0.00 0.00 23.12 21.07 1bgs s ALA 3 CO -0.08 0.72 -0.07 0.08 0.00 0.00 0.00 175.76 176.41 1bgs s VAL 4 N -1.27 0.88 -0.14 0.00 1.01 -1.26 -1.04 120.40 118.58 1bgs s VAL 4 Ca 0.25 -0.22 -0.03 0.00 0.00 0.00 0.00 61.98 61.97 1bgs s VAL 4 Cb -0.13 -0.91 -0.03 0.00 0.00 0.00 0.00 36.38 35.32 1bgs s VAL 4 CO 0.16 0.33 -0.03 -0.63 0.00 0.00 0.00 175.10 174.93 1bgs s ILE 5 N 1.56 3.99 -0.49 2.22 1.01 -0.44 -4.98 121.20 124.07 1bgs s ILE 5 Ca 0.01 -0.33 -0.07 0.00 0.00 0.00 0.00 60.65 60.26 1bgs s ILE 5 Cb -0.13 -2.74 0.13 0.00 0.01 0.00 0.00 42.46 39.73 1bgs s ILE 5 CO -0.05 0.51 0.34 0.20 0.00 0.00 0.00 174.94 175.94 1bgs s ASN 6 N 0.11 5.57 0.65 3.58 0.01 -1.26 -1.54 114.94 122.06 1bgs s ASN 6 Ca -0.00 -2.10 0.41 0.00 -0.71 0.00 0.00 52.86 50.46 1bgs s ASN 6 Cb -0.13 -1.95 2.29 0.00 0.41 0.00 0.00 41.25 41.87 1bgs s ASN 6 CO 0.03 -0.61 2.35 1.23 -1.51 0.00 0.00 177.10 178.59 1bgs h GLY 7 N 8.13 0.00 1.32 0.66 0.00 -0.44 -1.23 103.07 111.52 1bgs h GLY 7 Ca -0.15 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.18 1bgs h GLY 7 CO 0.79 0.00 -0.22 -1.84 0.00 0.00 0.00 176.54 175.28 1bgs n GLU 8 N -3.26 0.19 0.06 4.80 0.00 -1.26 -3.01 120.64 118.16 1bgs n GLU 8 Ca -0.03 -0.07 0.04 0.00 0.00 0.00 0.00 57.16 57.10 1bgs n GLU 8 Cb 0.07 -1.50 -0.05 0.00 0.00 0.00 0.00 31.44 29.97 1bgs n GLU 8 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.13 179.09 1bgs h GLN 9 N 0.17 0.00 -6.50 3.44 4.20 -1.62 -3.46 115.11 111.34 1bgs h GLN 9 Ca 0.00 0.00 -0.57 0.00 0.06 0.00 0.00 58.65 58.14 1bgs h GLN 9 Cb 0.46 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 28.19 1bgs h GLN 9 CO 0.00 0.21 1.02 0.42 -0.67 0.00 0.00 178.83 179.81 1bgs s ILE 10 N -3.06 4.01 -0.35 2.54 1.09 -1.16 -4.84 121.20 119.43 1bgs s ILE 10 Ca -0.02 1.07 0.22 0.00 -1.10 0.00 0.00 60.65 60.82 1bgs s ILE 10 Cb 0.09 -4.24 -0.28 0.00 -1.06 0.00 0.00 42.46 36.96 1bgs s ILE 10 CO 0.80 -0.71 0.66 0.54 -0.10 0.00 0.00 174.94 176.13 1bgs n ARG 11 N 7.82 0.45 -3.92 2.79 5.12 -1.26 -4.72 116.66 122.94 1bgs n ARG 11 Ca 0.15 -0.12 -0.09 0.00 -1.93 0.00 0.00 57.85 55.87 1bgs n ARG 11 Cb 0.48 -1.53 -0.02 0.00 -1.16 0.00 0.00 32.46 30.22 1bgs n ARG 11 CO 0.00 0.00 0.00 -1.54 -1.93 0.00 0.00 177.63 174.16 1bgs s SER 12 N -4.09 -0.02 0.40 0.55 1.04 -1.26 -4.71 113.70 105.61 1bgs s SER 12 Ca -0.02 -0.92 0.22 0.00 0.48 0.00 0.00 55.95 55.70 1bgs s SER 12 Cb 0.14 0.70 0.65 0.00 0.10 0.00 0.00 66.02 67.62 1bgs s SER 12 CO 0.89 -1.35 1.71 -0.29 0.98 0.00 0.00 173.24 175.17 1bgs h ILE 13 N 2.09 0.57 -0.10 -1.02 -0.00 -1.89 -2.44 117.51 114.73 1bgs h ILE 13 Ca -0.25 -1.39 -0.19 0.00 -0.00 0.00 0.00 64.86 63.03 1bgs h ILE 13 Cb 1.25 1.96 -0.00 0.00 -0.00 0.00 0.00 36.82 40.02 1bgs h ILE 13 CO 0.32 0.27 -0.74 0.77 -0.00 0.00 0.00 178.15 178.78 1bgs h SER 14 N 0.00 0.58 -0.99 2.19 4.64 -1.97 -2.36 113.55 115.64 1bgs h SER 14 Ca -0.00 -0.38 0.27 0.00 -0.47 0.00 0.00 61.79 61.21 1bgs h SER 14 Cb 0.93 -0.17 -0.14 0.00 -0.31 0.00 0.00 62.40 62.72 1bgs h SER 14 CO 0.04 1.13 0.55 0.44 -0.87 0.00 0.00 176.83 178.11 1bgs h ASP 15 N 0.33 0.54 -0.37 4.97 5.19 -1.85 0.35 116.42 125.58 1bgs h ASP 15 Ca -0.03 0.16 -0.06 0.00 -0.62 0.00 0.00 57.03 56.48 1bgs h ASP 15 Cb 1.32 0.10 -0.01 0.00 0.18 0.00 0.00 39.33 40.92 1bgs h ASP 15 CO 0.13 -0.02 0.00 0.25 -3.12 0.00 0.00 179.24 176.49 1bgs h LEU 16 N 0.44 0.64 -0.26 1.55 6.46 -1.29 -0.89 115.31 121.97 1bgs h LEU 16 Ca 0.67 -0.30 -0.13 0.00 -0.12 0.00 0.00 57.88 57.99 1bgs h LEU 16 Cb 1.38 -0.17 -0.02 0.00 -0.73 0.00 0.00 40.66 41.12 1bgs h LEU 16 CO -0.54 0.79 -0.63 0.45 -0.62 0.00 0.00 178.44 177.89 1bgs h HIS 17 N 0.47 0.00 -0.72 1.25 3.86 -0.71 -1.31 115.15 118.00 1bgs h HIS 17 Ca 0.11 0.00 -0.06 0.00 -1.16 0.00 0.00 60.37 59.26 1bgs h HIS 17 Cb 0.46 0.00 -0.03 0.00 1.06 0.00 0.00 27.41 28.90 1bgs h HIS 17 CO 0.04 0.63 0.23 0.37 0.86 0.00 0.00 177.93 180.06 1bgs h GLN 18 N 0.00 1.11 -0.20 2.45 5.75 -0.31 0.01 115.11 123.93 1bgs h GLN 18 Ca -0.01 -0.24 -0.16 0.00 -0.15 0.00 0.00 58.65 58.10 1bgs h GLN 18 Cb 1.37 -0.16 0.00 0.00 1.07 0.00 0.00 27.48 29.76 1bgs h GLN 18 CO 0.08 0.95 -0.49 1.15 -2.65 0.00 0.00 178.83 177.87 1bgs h THR 19 N 1.06 1.32 -0.71 2.39 2.02 -0.98 -2.68 112.91 115.32 1bgs h THR 19 Ca 0.23 -1.72 0.01 0.00 0.77 0.00 0.00 66.41 65.71 1bgs h THR 19 Cb 0.29 1.88 -0.04 0.00 -1.74 0.00 0.00 68.15 68.55 1bgs h THR 19 CO -0.01 0.54 0.47 -0.07 0.37 0.00 0.00 175.52 176.82 1bgs h LEU 20 N 0.38 0.79 0.64 2.58 4.07 -1.08 -1.06 115.31 121.63 1bgs h LEU 20 Ca -0.00 -0.02 -0.03 0.00 0.08 0.00 0.00 57.88 57.91 1bgs h LEU 20 Cb 1.10 -0.19 0.01 0.00 1.08 0.00 0.00 40.66 42.65 1bgs h LEU 20 CO 0.11 0.57 -0.31 0.50 -1.08 0.00 0.00 178.44 178.23 1bgs h LYS 21 N 0.93 -0.83 -0.82 1.13 3.64 -0.67 0.12 116.57 120.07 1bgs h LYS 21 Ca 0.26 0.06 0.05 0.00 -1.27 0.00 0.00 60.65 59.75 1bgs h LYS 21 Cb -0.07 0.19 -0.05 0.00 -0.41 0.00 0.00 32.23 31.88 1bgs h LYS 21 CO -0.06 -0.51 0.52 -0.22 -2.27 0.00 0.00 179.45 176.90 1bgs h LYS 22 N -1.10 0.94 0.02 1.90 1.63 -1.39 -2.32 116.57 116.25 1bgs h LYS 22 Ca -0.09 -0.06 -0.22 0.00 -0.85 0.00 0.00 60.65 59.44 1bgs h LYS 22 Cb 0.70 -0.21 -0.00 0.00 -0.60 0.00 0.00 32.23 32.11 1bgs h LYS 22 CO 0.14 0.62 -0.96 0.93 -3.45 0.00 0.00 179.45 176.73 1bgs h GLU 23 N 0.97 0.28 -0.32 1.90 4.39 -1.02 -2.94 114.58 117.84 1bgs h GLU 23 Ca 0.35 -0.33 0.00 0.00 0.34 0.00 0.00 59.36 59.72 1bgs h GLU 23 Cb 0.09 0.10 0.00 0.00 -0.10 0.00 0.00 28.75 28.85 1bgs h GLU 23 CO -0.15 1.05 0.00 1.28 -1.16 0.00 0.00 179.01 180.04 1bgs n LEU 24 N -3.66 3.19 -3.62 1.33 4.32 0.39 -4.61 117.00 114.35 1bgs n LEU 24 Ca -0.05 -1.33 -0.25 0.00 -0.02 0.00 0.00 56.01 54.36 1bgs n LEU 24 Cb 0.86 -0.20 0.04 0.00 -1.62 0.00 0.00 43.42 42.50 1bgs n LEU 24 CO 0.50 0.67 -0.06 0.00 -1.22 0.00 0.00 177.39 177.27 1bgs n ALA 25 N 1.34 -2.34 -2.02 -1.18 0.00 -1.09 -4.81 120.51 110.40 1bgs n ALA 25 Ca 0.18 -0.14 -0.30 0.00 0.00 0.00 0.00 53.44 53.18 1bgs n ALA 25 Cb 0.58 -3.61 -0.01 0.00 0.00 0.00 0.00 19.45 16.40 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 -6.35 3.57 0.59 0.00 1.02 -0.89 -4.98 118.68 111.64 1bgs s LEU 26 Ca 0.29 1.29 -0.17 0.00 0.02 0.00 0.00 54.13 55.56 1bgs s LEU 26 Cb -0.08 -4.24 -0.03 0.00 0.02 0.00 0.00 46.19 41.85 1bgs s LEU 26 CO 0.82 -0.62 1.09 -2.16 0.02 0.00 0.00 176.35 175.51 1bgs s PRO 27 N -4.46 3.19 0.45 1.29 0.04 -1.26 -4.90 135.00 129.35 1bgs s PRO 27 Ca 0.54 1.38 0.24 0.00 0.04 0.00 0.00 61.00 63.20 1bgs s PRO 27 Cb -0.10 -2.00 1.25 0.00 0.04 0.00 0.00 34.50 33.69 1bgs s PRO 27 CO 0.40 -0.94 1.79 1.05 0.04 0.00 0.00 177.00 179.34 1bgs h GLU 28 N 0.58 0.25 -0.00 4.56 4.11 -2.00 0.14 114.58 122.22 1bgs h GLU 28 Ca -0.48 -0.02 0.00 0.00 0.07 0.00 0.00 59.36 58.94 1bgs h GLU 28 Cb 1.24 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.43 1bgs h GLU 28 CO 0.56 0.17 -0.04 2.48 0.07 0.00 0.00 179.01 182.25 1bgs n TYR 29 N -4.49 0.00 -1.04 2.06 0.18 -1.26 -4.98 117.16 107.63 1bgs n TYR 29 Ca 0.25 0.00 -0.41 0.00 1.88 0.00 0.00 57.90 59.62 1bgs n TYR 29 Cb 0.99 -0.27 -0.06 0.00 -0.38 0.00 0.00 39.34 39.62 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 -1.22 0.79 0.29 -3.48 9.36 0.03 -4.87 117.16 118.06 1bgs n TYR 30 Ca 0.14 0.71 0.18 0.00 3.32 0.00 0.00 57.90 62.24 1bgs n TYR 30 Cb 0.25 -1.38 0.86 0.00 -0.63 0.00 0.00 39.34 38.44 1bgs n TYR 30 CO 0.00 0.00 0.00 0.78 0.22 0.00 0.00 176.86 177.86 1bgs h GLY 31 N 2.60 0.00 -5.78 2.98 0.00 -1.90 -3.47 103.07 97.49 1bgs h GLY 31 Ca -0.30 0.00 -0.36 0.00 0.00 0.00 0.00 47.33 46.67 1bgs h GLY 31 CO 0.53 0.00 -0.79 1.18 0.00 0.00 0.00 176.54 177.46 1bgs n GLU 32 N -3.24 -6.02 -3.86 4.80 1.02 -1.26 -4.99 120.64 107.09 1bgs n GLU 32 Ca -0.01 0.78 -0.08 0.00 -0.02 0.00 0.00 57.16 57.82 1bgs n GLU 32 Cb 0.22 -5.65 -0.00 0.00 -0.02 0.00 0.00 31.44 25.99 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 -4.35 -0.08 0.24 1.62 2.20 -1.26 -5.02 114.94 108.28 1bgs s ASN 33 Ca 0.01 -0.91 0.03 0.00 -0.94 0.00 0.00 52.86 51.05 1bgs s ASN 33 Cb -0.00 0.77 0.25 0.00 -2.00 0.00 0.00 41.25 40.27 1bgs s ASN 33 CO 0.76 -1.49 1.57 -0.07 -2.94 0.00 0.00 177.10 174.93 1bgs h LEU 34 N 2.02 0.34 -0.57 3.54 3.38 -1.99 -1.59 115.31 120.44 1bgs h LEU 34 Ca -0.26 -0.19 -0.15 0.00 0.09 0.00 0.00 57.88 57.38 1bgs h LEU 34 Cb 1.25 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.89 1bgs h LEU 34 CO 0.32 0.83 -0.53 0.44 0.09 0.00 0.00 178.44 179.60 1bgs h ASP 35 N 0.24 0.56 -0.61 -0.43 3.32 -1.99 -1.22 116.42 116.28 1bgs h ASP 35 Ca 0.00 -0.29 -0.09 0.00 0.02 0.00 0.00 57.03 56.67 1bgs h ASP 35 Cb 1.06 -0.16 -0.02 0.00 0.22 0.00 0.00 39.33 40.43 1bgs h ASP 35 CO 0.09 0.98 0.05 0.00 -1.72 0.00 0.00 179.24 178.64 1bgs h ALA 36 N 1.03 0.90 -0.40 3.45 0.00 -1.92 -2.25 119.26 120.07 1bgs h ALA 36 Ca 0.01 -0.29 -0.13 0.00 0.00 0.00 0.00 54.91 54.50 1bgs h ALA 36 Cb 1.06 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 1bgs h ALA 36 CO 0.10 0.66 -0.27 1.25 0.00 0.00 0.00 179.25 180.99 1bgs h LEU 37 N 0.98 0.88 -0.77 0.00 5.85 -0.94 -1.53 115.31 119.79 1bgs h LEU 37 Ca 0.18 -0.35 -0.05 0.00 0.84 0.00 0.00 57.88 58.51 1bgs h LEU 37 Cb 0.50 -0.24 -0.03 0.00 0.37 0.00 0.00 40.66 41.25 1bgs h LEU 37 CO 0.02 1.09 0.29 -0.25 -0.34 0.00 0.00 178.44 179.26 1bgs h TRP 38 N 0.73 1.18 -0.31 1.25 2.91 -1.03 -2.25 115.95 118.42 1bgs h TRP 38 Ca 0.09 -0.10 -0.01 0.00 1.13 0.00 0.00 58.89 60.00 1bgs h TRP 38 Cb 0.82 -0.35 -0.01 0.00 -0.51 0.00 0.00 29.16 29.10 1bgs h TRP 38 CO 0.05 0.90 0.16 0.22 -1.03 0.00 0.00 178.44 178.74 1bgs h ASP 39 N 1.12 0.40 -0.73 2.65 3.58 -1.10 -0.56 116.42 121.77 1bgs h ASP 39 Ca 0.25 -0.10 0.01 0.00 0.42 0.00 0.00 57.03 57.61 1bgs h ASP 39 Cb 0.23 -0.10 -0.04 0.00 1.72 0.00 0.00 39.33 41.15 1bgs h ASP 39 CO -0.02 0.39 0.48 0.00 -2.88 0.00 0.00 179.24 177.21 1bgs h ALA 40 N 1.02 0.93 -0.45 -0.78 0.00 -1.20 0.75 119.26 119.54 1bgs h ALA 40 Ca 0.11 -0.05 -0.13 0.00 0.00 0.00 0.00 54.91 54.84 1bgs h ALA 40 Cb 0.09 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1bgs h ALA 40 CO -0.02 0.35 -0.23 -0.07 0.00 0.00 0.00 179.25 179.29 1bgs h LEU 41 N 0.99 0.94 -0.26 0.00 4.07 -1.15 0.33 115.31 120.23 1bgs h LEU 41 Ca 0.27 -0.35 0.00 0.00 0.08 0.00 0.00 57.88 57.88 1bgs h LEU 41 Cb -0.11 -0.26 0.00 0.00 1.08 0.00 0.00 40.66 41.38 1bgs h LEU 41 CO -0.06 1.12 -0.39 0.35 -1.08 0.00 0.00 178.44 178.38 1bgs n THR 42 N -4.11 0.00 -2.18 0.22 -2.24 -0.24 -4.45 114.28 101.28 1bgs n THR 42 Ca 0.00 -0.07 -0.02 0.00 -2.27 0.00 0.00 64.05 61.69 1bgs n THR 42 Cb 0.45 0.35 -0.03 0.00 -2.10 0.00 0.00 70.33 69.01 1bgs n THR 42 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1bgs n GLY 43 N 1.42 0.71 0.00 3.38 0.00 0.26 -4.96 105.19 105.99 1bgs n GLY 43 Ca 0.09 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 0.18 0.00 -1.99 1.61 -0.00 -0.61 -4.87 117.44 111.76 1bgs n TRP 44 Ca -0.13 0.00 -0.33 0.00 -0.00 0.00 0.00 57.50 57.03 1bgs n TRP 44 Cb 0.86 0.00 0.02 0.00 -0.00 0.00 0.00 31.31 32.19 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 -1.00 3.41 0.23 5.87 1.01 0.01 -5.03 120.40 124.90 1bgs s VAL 45 Ca 0.00 0.71 -0.23 0.00 0.00 0.00 0.00 61.98 62.46 1bgs s VAL 45 Cb 0.00 -3.23 -0.09 0.00 0.00 0.00 0.00 36.38 33.06 1bgs s VAL 45 CO 0.00 -0.35 0.80 -0.70 0.00 0.00 0.00 175.10 174.85 1bgs s GLU 46 N -3.87 4.46 0.14 2.72 -6.30 -1.26 -5.02 118.70 109.58 1bgs s GLU 46 Ca 0.67 1.09 0.08 0.00 -2.50 0.00 0.00 54.97 54.31 1bgs s GLU 46 Cb -0.20 -3.00 -0.04 0.00 0.00 0.00 0.00 34.13 30.89 1bgs s GLU 46 CO 0.36 0.43 -0.17 0.71 0.02 0.00 0.00 175.26 176.61 1bgs s TYR 47 N -1.41 1.67 0.69 5.30 2.02 -1.26 -4.32 117.35 120.03 1bgs s TYR 47 Ca 0.42 -0.49 -0.16 0.00 -0.37 0.00 0.00 57.07 56.46 1bgs s TYR 47 Cb -0.20 -0.85 0.01 0.00 -0.40 0.00 0.00 41.96 40.53 1bgs s TYR 47 CO 0.24 0.25 1.22 -1.25 -1.57 0.00 0.00 175.55 174.44 1bgs s PRO 48 N -2.67 2.39 -0.07 -1.71 0.04 -1.26 -4.93 135.00 126.79 1bgs s PRO 48 Ca 0.12 1.81 0.05 0.00 0.04 0.00 0.00 61.00 63.03 1bgs s PRO 48 Cb -0.06 -1.86 -0.01 0.00 0.04 0.00 0.00 34.50 32.62 1bgs s PRO 48 CO 0.05 -1.65 -0.24 -1.17 0.04 0.00 0.00 177.00 174.03 1bgs s LEU 49 N -4.80 2.06 -0.17 -3.56 2.96 -0.41 -1.51 118.68 113.25 1bgs s LEU 49 Ca 0.76 -0.52 0.00 0.00 -0.22 0.00 0.00 54.13 54.15 1bgs s LEU 49 Cb -0.31 -1.36 0.01 0.00 0.50 0.00 0.00 46.19 45.03 1bgs s LEU 49 CO 0.42 0.20 -0.16 0.54 -1.32 0.00 0.00 176.35 176.03 1bgs s VAL 50 N 0.07 2.44 -0.27 1.68 0.11 0.10 -0.98 120.40 123.55 1bgs s VAL 50 Ca -0.10 -0.83 -0.09 0.00 -2.93 0.00 0.00 61.98 58.03 1bgs s VAL 50 Cb -0.15 -2.04 -0.04 0.00 -1.53 0.00 0.00 36.38 32.62 1bgs s VAL 50 CO 0.06 0.51 0.13 -0.22 -3.33 0.00 0.00 175.10 172.25 1bgs s LEU 51 N 1.13 3.72 -0.31 2.54 2.96 0.01 -0.23 118.68 128.50 1bgs s LEU 51 Ca 0.01 -0.13 -0.04 0.00 -0.22 0.00 0.00 54.13 53.75 1bgs s LEU 51 Cb -0.14 -2.01 0.04 0.00 0.50 0.00 0.00 46.19 44.57 1bgs s LEU 51 CO -0.06 -0.05 0.04 -0.70 -1.32 0.00 0.00 176.35 174.26 1bgs s GLU 52 N 1.68 2.58 -0.32 1.98 2.12 -0.20 -1.25 118.70 125.29 1bgs s GLU 52 Ca 0.07 -1.18 -0.10 0.00 0.36 0.00 0.00 54.97 54.11 1bgs s GLU 52 Cb -0.16 -3.29 -0.01 0.00 0.26 0.00 0.00 34.13 30.94 1bgs s GLU 52 CO 0.07 -0.61 0.17 -0.46 -0.54 0.00 0.00 175.26 173.90 1bgs s TRP 53 N 1.33 3.19 0.00 5.30 -0.11 -0.11 -1.33 118.94 127.22 1bgs s TRP 53 Ca -0.03 -0.47 -0.07 0.00 1.22 0.00 0.00 56.10 56.75 1bgs s TRP 53 Cb -0.19 -2.38 -0.05 0.00 -1.50 0.00 0.00 33.47 29.35 1bgs s TRP 53 CO 0.00 -0.43 0.26 1.03 -4.62 0.00 0.00 176.95 173.20 1bgs s ARG 54 N 1.64 3.58 -1.28 5.86 0.52 -0.59 -1.60 118.95 127.07 1bgs s ARG 54 Ca 0.05 -0.08 -0.02 0.00 -0.52 0.00 0.00 55.73 55.16 1bgs s ARG 54 Cb -0.17 -3.09 0.01 0.00 0.52 0.00 0.00 34.95 32.22 1bgs s ARG 54 CO 0.07 0.66 0.93 1.04 0.02 0.00 0.00 175.30 178.02 1bgs n GLN 55 N 1.16 -6.21 0.18 3.54 1.13 -1.08 0.23 117.38 116.34 1bgs n GLN 55 Ca -0.12 0.76 0.06 0.00 -1.94 0.00 0.00 57.00 55.76 1bgs n GLN 55 Cb 0.53 -5.63 0.55 0.00 0.11 0.00 0.00 30.24 25.80 1bgs n GLN 55 CO 0.00 0.00 0.00 0.35 -1.44 0.00 0.00 177.06 175.97 1bgs h PHE 56 N -2.03 0.14 -0.24 1.08 3.04 -1.79 -1.52 116.94 115.62 1bgs h PHE 56 Ca -0.59 -0.00 -0.13 0.00 3.98 0.00 0.00 57.97 61.22 1bgs h PHE 56 Cb 1.35 -0.05 -0.01 0.00 2.56 0.00 0.00 35.95 39.81 1bgs h PHE 56 CO 0.47 0.13 -0.41 0.93 -2.02 0.00 0.00 178.31 177.41 1bgs h GLU 57 N 0.15 0.57 -0.56 1.11 4.39 -1.93 -1.20 114.58 117.10 1bgs h GLU 57 Ca 0.04 -0.30 -0.03 0.00 0.34 0.00 0.00 59.36 59.41 1bgs h GLU 57 Cb 0.06 0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 28.69 1bgs h GLU 57 CO -0.00 0.88 0.22 1.96 -1.16 0.00 0.00 179.01 180.91 1bgs h GLN 58 N 0.47 0.82 0.01 2.33 1.08 -1.57 -2.71 115.11 115.54 1bgs h GLN 58 Ca 0.04 -0.13 -0.00 0.00 -1.45 0.00 0.00 58.65 57.11 1bgs h GLN 58 Cb 0.92 -0.14 0.00 0.00 -0.05 0.00 0.00 27.48 28.20 1bgs h GLN 58 CO 0.08 0.68 -0.01 1.03 -0.95 0.00 0.00 178.83 179.67 1bgs h SER 59 N 0.81 -0.01 -0.40 1.46 0.87 -1.23 -3.11 113.55 111.93 1bgs h SER 59 Ca 0.19 -0.26 0.06 0.00 -1.23 0.00 0.00 61.79 60.55 1bgs h SER 59 Cb 0.17 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.12 1bgs h SER 59 CO -0.02 0.25 0.27 0.50 -0.53 0.00 0.00 176.83 177.31 1bgs h LYS 60 N -0.28 0.30 0.56 2.24 3.64 -0.96 -3.11 116.57 118.96 1bgs h LYS 60 Ca -0.00 -0.02 -0.03 0.00 -1.27 0.00 0.00 60.65 59.33 1bgs h LYS 60 Cb 0.27 -0.07 0.01 0.00 -0.41 0.00 0.00 32.23 32.03 1bgs h LYS 60 CO 0.00 0.20 -0.27 1.96 -2.27 0.00 0.00 179.45 179.07 1bgs h GLN 61 N 0.31 -0.73 0.00 1.90 4.20 -1.42 -3.11 115.11 116.25 1bgs h GLN 61 Ca 0.18 0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.94 1bgs h GLN 61 Cb 0.30 0.17 0.00 0.00 0.30 0.00 0.00 27.48 28.25 1bgs h GLN 61 CO -0.04 -0.49 0.00 1.28 -0.67 0.00 0.00 178.83 178.92 1bgs n LEU 62 N -4.97 0.00 -0.98 1.46 4.32 -1.21 -2.41 117.00 113.21 1bgs n LEU 62 Ca -0.09 0.00 0.02 0.00 -0.02 0.00 0.00 56.01 55.92 1bgs n LEU 62 Cb 0.30 0.00 0.22 0.00 -1.62 0.00 0.00 43.42 42.32 1bgs n LEU 62 CO 0.23 0.00 0.70 0.41 -1.22 0.00 0.00 177.39 177.51 1bgs n THR 63 N -0.97 2.40 0.00 -5.08 -1.04 -1.18 -4.22 114.28 104.20 1bgs n THR 63 Ca 0.13 -2.32 0.00 0.00 -2.04 0.00 0.00 64.05 59.82 1bgs n THR 63 Cb 0.06 -0.29 0.00 0.00 -1.82 0.00 0.00 70.33 68.28 1bgs n THR 63 CO 0.00 0.00 0.00 1.21 -0.64 0.00 0.00 175.07 175.64 1bgs n GLU 64 N -0.88 0.00 0.00 -2.82 4.07 -1.01 -0.65 120.64 119.34 1bgs n GLU 64 Ca 0.27 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.37 1bgs n GLU 64 Cb 0.95 -0.06 0.00 0.00 -0.06 0.00 0.00 31.44 32.27 1bgs n GLU 64 CO 0.00 0.00 0.00 0.09 -0.06 0.00 0.00 177.13 177.16 1bgs n ASN 65 N 0.41 0.00 0.13 4.31 5.03 -1.18 -4.87 115.26 119.10 1bgs n ASN 65 Ca 0.00 0.00 0.12 0.00 0.87 0.00 0.00 54.58 55.57 1bgs n ASN 65 Cb 0.00 0.00 0.50 0.00 -1.02 0.00 0.00 39.78 39.26 1bgs n ASN 65 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1bgs n GLY 66 N 0.00 -1.20 0.26 7.41 0.00 0.17 -2.66 105.19 109.17 1bgs n GLY 66 Ca 0.00 0.10 0.11 0.00 0.00 0.00 0.00 46.02 46.23 1bgs n GLY 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bgs h ALA 67 N 2.22 1.51 -0.49 4.61 0.00 -1.85 -2.43 119.26 122.82 1bgs h ALA 67 Ca 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.82 1bgs h ALA 67 Cb 0.30 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 1bgs h ALA 67 CO 0.00 0.12 0.32 0.93 0.00 0.00 0.00 179.25 180.62 1bgs h GLU 68 N 0.00 0.66 -0.50 0.00 4.39 -1.89 -0.69 114.58 116.55 1bgs h GLU 68 Ca -0.00 -0.05 -0.06 0.00 0.34 0.00 0.00 59.36 59.60 1bgs h GLU 68 Cb 0.22 -0.14 -0.02 0.00 -0.10 0.00 0.00 28.75 28.71 1bgs h GLU 68 CO 0.01 0.45 0.09 0.77 -1.16 0.00 0.00 179.01 179.18 1bgs h SER 69 N 0.67 0.79 0.77 1.42 0.02 -1.63 -0.84 113.55 114.74 1bgs h SER 69 Ca 0.18 -0.25 -0.11 0.00 -0.84 0.00 0.00 61.79 60.76 1bgs h SER 69 Cb -0.05 -0.21 -0.02 0.00 0.14 0.00 0.00 62.40 62.26 1bgs h SER 69 CO -0.04 0.84 -0.54 -0.37 -1.14 0.00 0.00 176.83 175.58 1bgs h VAL 70 N 0.70 1.22 -0.68 2.27 -1.51 -1.27 -2.44 116.25 114.54 1bgs h VAL 70 Ca 0.15 -1.97 0.02 0.00 -1.23 0.00 0.00 66.70 63.67 1bgs h VAL 70 Cb 0.38 2.12 -0.04 0.00 -2.13 0.00 0.00 31.29 31.61 1bgs h VAL 70 CO 0.01 0.53 0.44 0.25 -1.23 0.00 0.00 177.57 177.57 1bgs h LEU 71 N 0.00 0.75 -1.07 4.19 5.85 -0.71 -2.10 115.31 122.22 1bgs h LEU 71 Ca -0.01 -0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.62 1bgs h LEU 71 Cb 1.07 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.91 1bgs h LEU 71 CO 0.07 0.53 -0.23 1.56 -0.34 0.00 0.00 178.44 180.04 1bgs h GLN 72 N 0.88 0.39 -0.36 1.25 7.50 -0.96 -0.09 115.11 123.73 1bgs h GLN 72 Ca 0.26 -0.13 -0.01 0.00 0.50 0.00 0.00 58.65 59.27 1bgs h GLN 72 Cb -0.05 -0.03 -0.02 0.00 0.05 0.00 0.00 27.48 27.43 1bgs h GLN 72 CO -0.08 0.60 0.20 0.28 -1.50 0.00 0.00 178.83 178.33 1bgs h VAL 73 N 0.35 1.14 -0.79 -0.54 2.07 -0.91 0.22 116.25 117.80 1bgs h VAL 73 Ca 0.06 -0.36 0.05 0.00 0.82 0.00 0.00 66.70 67.27 1bgs h VAL 73 Cb 0.59 0.73 -0.05 0.00 -1.52 0.00 0.00 31.29 31.04 1bgs h VAL 73 CO 0.04 0.14 0.52 -0.26 0.02 0.00 0.00 177.57 178.03 1bgs h PHE 74 N 0.45 0.89 0.00 1.57 0.04 -1.01 -1.44 116.94 117.45 1bgs h PHE 74 Ca 0.13 0.02 -0.13 0.00 2.80 0.00 0.00 57.97 60.79 1bgs h PHE 74 Cb 0.05 -0.30 -0.02 0.00 2.20 0.00 0.00 35.95 37.89 1bgs h PHE 74 CO -0.03 0.49 -0.61 0.00 -0.60 0.00 0.00 178.31 177.56 1bgs h ARG 75 N 0.90 0.00 -0.18 1.51 3.08 0.20 -2.74 114.38 117.14 1bgs h ARG 75 Ca 0.33 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.36 1bgs h ARG 75 Cb 0.16 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.20 1bgs h ARG 75 CO -0.11 0.61 0.03 1.49 -1.07 0.00 0.00 179.97 180.92 1bgs h GLU 76 N 0.00 0.30 -0.73 0.04 4.81 0.02 -1.43 114.58 117.60 1bgs h GLU 76 Ca -0.01 -0.08 0.04 0.00 -0.13 0.00 0.00 59.36 59.18 1bgs h GLU 76 Cb 1.17 -0.03 -0.04 0.00 0.63 0.00 0.00 28.75 30.47 1bgs h GLU 76 CO 0.08 0.47 0.48 0.00 -0.73 0.00 0.00 179.01 179.31 1bgs h ALA 77 N 0.82 1.59 -0.33 2.92 0.00 -1.26 -1.32 119.26 121.67 1bgs h ALA 77 Ca 0.06 -0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.80 1bgs h ALA 77 Cb 0.32 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1bgs h ALA 77 CO 0.00 0.34 -0.29 -0.22 0.00 0.00 0.00 179.25 179.08 1bgs h LYS 78 N 0.87 0.78 -0.91 0.00 3.11 -1.24 -1.65 116.57 117.53 1bgs h LYS 78 Ca 0.29 -0.40 0.01 0.00 -2.81 0.00 0.00 60.65 57.74 1bgs h LYS 78 Cb 0.07 0.01 -0.04 0.00 -1.00 0.00 0.00 32.23 31.26 1bgs h LYS 78 CO -0.08 1.03 0.60 0.00 -2.81 0.00 0.00 179.45 178.18 1bgs h ALA 79 N 0.74 1.15 0.00 5.00 0.00 -0.21 -2.21 119.26 123.74 1bgs h ALA 79 Ca 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1bgs h ALA 79 Cb 0.86 -0.37 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1bgs h ALA 79 CO 0.07 0.55 0.00 -1.91 0.00 0.00 0.00 179.25 177.96 1bgs n GLU 80 N -4.45 0.04 0.00 0.00 4.07 -0.62 -4.81 120.64 114.86 1bgs n GLU 80 Ca 0.10 0.32 0.00 0.00 -0.06 0.00 0.00 57.16 57.53 1bgs n GLU 80 Cb 0.01 -1.50 0.00 0.00 -0.06 0.00 0.00 31.44 29.89 1bgs n GLU 80 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1bgs n GLY 81 N -0.80 0.76 3.71 8.31 0.00 -0.83 -5.08 105.19 111.26 1bgs n GLY 81 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.62 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 3.35 -1.28 4.61 0.00 -0.64 -4.97 121.76 120.83 1bgs s ALA 82 Ca 0.00 0.79 -0.19 0.00 0.00 0.00 0.00 51.96 52.57 1bgs s ALA 82 Cb 0.00 -3.43 0.05 0.00 0.00 0.00 0.00 23.12 19.74 1bgs s ALA 82 CO 0.00 -0.41 1.77 -3.47 0.00 0.00 0.00 175.76 173.65 1bgs n ASP 83 N 3.95 4.67 -4.48 0.00 -0.08 -1.26 -4.40 116.55 114.95 1bgs n ASP 83 Ca 0.08 -2.89 -0.33 0.00 -1.51 0.00 0.00 54.79 50.14 1bgs n ASP 83 Cb 0.47 -1.75 -0.13 0.00 2.34 0.00 0.00 41.12 42.06 1bgs n ASP 83 CO 0.00 0.00 0.00 -0.63 0.12 0.00 0.00 177.20 176.69 1bgs s ILE 84 N 5.22 3.59 -0.23 5.18 1.01 -1.26 -1.29 121.20 133.43 1bgs s ILE 84 Ca 0.56 -0.48 -0.06 0.00 0.00 0.00 0.00 60.65 60.67 1bgs s ILE 84 Cb 0.03 -2.53 -0.03 0.00 0.01 0.00 0.00 42.46 39.95 1bgs s ILE 84 CO 0.09 0.53 0.04 -0.89 0.00 0.00 0.00 174.94 174.70 1bgs s THR 85 N 0.09 4.15 -0.22 2.92 2.01 -0.15 -4.98 115.64 119.45 1bgs s THR 85 Ca -0.02 -0.23 -0.08 0.00 0.31 0.00 0.00 61.69 61.66 1bgs s THR 85 Cb -0.14 -2.91 -0.04 0.00 0.01 0.00 0.00 72.50 69.42 1bgs s THR 85 CO 0.03 0.38 0.10 -0.63 -0.69 0.00 0.00 174.62 173.81 1bgs s ILE 86 N 1.31 4.87 -0.24 1.82 1.01 -1.26 -0.81 121.20 127.90 1bgs s ILE 86 Ca 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 60.65 60.70 1bgs s ILE 86 Cb -0.15 -3.24 0.03 0.00 0.01 0.00 0.00 42.46 39.11 1bgs s ILE 86 CO 0.02 0.39 -0.09 -0.63 0.00 0.00 0.00 174.94 174.63 1bgs s ILE 87 N 0.90 2.62 -0.39 2.92 1.01 -0.38 -5.00 121.20 122.88 1bgs s ILE 87 Ca 0.05 -1.11 -0.13 0.00 0.00 0.00 0.00 60.65 59.46 1bgs s ILE 87 Cb -0.13 -2.33 0.03 0.00 0.01 0.00 0.00 42.46 40.03 1bgs s ILE 87 CO 0.03 0.22 0.25 -0.76 0.00 0.00 0.00 174.94 174.67 1bgs s LEU 88 N 1.28 4.90 0.00 2.97 1.43 -1.26 -0.93 118.68 127.07 1bgs s LEU 88 Ca -0.01 -0.99 0.00 0.00 -1.03 0.00 0.00 54.13 52.10 1bgs s LEU 88 Cb -0.17 -2.08 0.00 0.00 0.03 0.00 0.00 46.19 43.98 1bgs s LEU 88 CO -0.06 -0.42 0.19 -1.54 0.23 0.00 0.00 176.35 174.75