#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1b2u s LYS 3 N 0.00 2.22 -0.05 1.64 2.20 -1.26 -1.96 119.74 122.53 1b2u s LYS 3 Ca 0.00 -0.96 -0.14 0.00 -0.36 0.00 0.00 55.97 54.51 1b2u s LYS 3 Cb 0.00 -2.56 -0.05 0.00 -1.51 0.00 0.00 37.83 33.71 1b2u s LYS 3 CO 0.00 -0.43 0.36 0.00 -0.36 0.00 0.00 175.35 174.92 1b2u s ALA 4 N 1.31 3.68 -0.07 3.13 0.00 0.99 -5.00 121.76 125.81 1b2u s ALA 4 Ca -0.02 -0.31 0.03 0.00 0.00 0.00 0.00 51.96 51.66 1b2u s ALA 4 Cb -0.17 -2.36 0.01 0.00 0.00 0.00 0.00 23.12 20.60 1b2u s ALA 4 CO -0.08 0.38 -0.16 0.08 0.00 0.00 0.00 175.76 175.98 1b2u s VAL 5 N -0.63 1.40 -0.20 0.00 1.01 -1.26 -0.26 120.40 120.45 1b2u s VAL 5 Ca 0.22 -0.65 -0.00 0.00 0.00 0.00 0.00 61.98 61.54 1b2u s VAL 5 Cb -0.15 -1.23 0.02 0.00 0.00 0.00 0.00 36.38 35.01 1b2u s VAL 5 CO 0.10 0.41 -0.14 -0.63 0.00 0.00 0.00 175.10 174.84 1b2u s ILE 6 N 0.43 2.50 -0.76 2.22 1.01 0.66 -4.96 121.20 122.29 1b2u s ILE 6 Ca -0.13 -0.87 -0.18 0.00 0.00 0.00 0.00 60.65 59.47 1b2u s ILE 6 Cb -0.15 -2.12 0.13 0.00 0.01 0.00 0.00 42.46 40.33 1b2u s ILE 6 CO 0.04 0.44 0.89 0.20 0.00 0.00 0.00 174.94 176.52 1b2u s ASN 7 N 1.33 6.44 0.46 3.58 -0.87 -1.26 0.02 114.94 124.65 1b2u s ASN 7 Ca 0.04 -1.84 0.23 0.00 -1.57 0.00 0.00 52.86 49.73 1b2u s ASN 7 Cb -0.14 -2.33 1.24 0.00 -0.02 0.00 0.00 41.25 40.00 1b2u s ASN 7 CO -0.09 -1.03 1.84 1.23 -2.57 0.00 0.00 177.10 176.48 1b2u h GLY 8 N 9.85 0.65 2.00 0.66 0.00 -1.25 0.17 103.07 115.15 1b2u h GLY 8 Ca -0.06 -0.12 0.00 0.00 0.00 0.00 0.00 47.33 47.14 1b2u h GLY 8 CO 1.05 -0.04 0.00 1.05 0.00 0.00 0.00 176.54 178.60 1b2u h GLU 9 N 0.26 0.00 0.00 4.80 9.09 -1.79 -2.34 114.58 124.60 1b2u h GLU 9 Ca 0.50 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.91 1b2u h GLU 9 Cb 1.50 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.60 1b2u h GLU 9 CO -0.15 0.00 -0.18 1.04 0.05 0.00 0.00 179.01 179.77 1b2u n GLN 10 N -2.97 0.08 -2.76 1.06 1.13 0.58 -4.80 117.38 109.69 1b2u n GLN 10 Ca 0.01 0.05 -0.43 0.00 -1.94 0.00 0.00 57.00 54.69 1b2u n GLN 10 Cb 0.30 -1.57 -0.04 0.00 0.11 0.00 0.00 30.24 29.04 1b2u n GLN 10 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1b2u s ILE 11 N -3.03 4.37 -2.16 5.09 -1.09 -0.89 -4.89 121.20 118.60 1b2u s ILE 11 Ca 0.12 0.77 0.19 0.00 -2.23 0.00 0.00 60.65 59.50 1b2u s ILE 11 Cb 0.17 -4.51 0.30 0.00 -1.58 0.00 0.00 42.46 36.84 1b2u s ILE 11 CO 0.60 -0.95 1.24 0.54 -1.23 0.00 0.00 174.94 175.14 1b2u n ARG 12 N 7.44 2.11 -3.60 2.79 5.12 -1.26 -4.65 116.66 124.61 1b2u n ARG 12 Ca 0.07 -1.96 -0.03 0.00 -1.93 0.00 0.00 57.85 53.99 1b2u n ARG 12 Cb 0.48 -1.41 -0.02 0.00 -1.16 0.00 0.00 32.46 30.36 1b2u n ARG 12 CO 0.00 0.00 0.00 -1.54 -1.93 0.00 0.00 177.63 174.16 1b2u s SER 13 N -1.41 -0.12 0.27 0.55 1.04 -1.18 -4.85 113.70 108.01 1b2u s SER 13 Ca 0.29 -0.04 -0.01 0.00 0.48 0.00 0.00 55.95 56.68 1b2u s SER 13 Cb 0.18 0.15 0.50 0.00 0.10 0.00 0.00 66.02 66.96 1b2u s SER 13 CO 0.26 -0.26 1.83 -0.29 0.98 0.00 0.00 173.24 175.76 1b2u h ILE 14 N 2.00 0.92 -0.64 -1.02 6.09 -1.87 -0.55 117.51 122.43 1b2u h ILE 14 Ca -0.14 -0.32 -0.01 0.00 -1.37 0.00 0.00 64.86 63.02 1b2u h ILE 14 Cb 1.18 -0.10 -0.03 0.00 0.47 0.00 0.00 36.82 38.33 1b2u h ILE 14 CO 0.24 0.17 0.37 -1.28 -3.07 0.00 0.00 178.15 174.58 1b2u h SER 15 N 0.94 0.79 -0.74 2.19 0.87 -1.95 -0.93 113.55 114.71 1b2u h SER 15 Ca 0.47 -0.08 0.01 0.00 -1.23 0.00 0.00 61.79 60.95 1b2u h SER 15 Cb 0.45 -0.20 -0.04 0.00 -0.44 0.00 0.00 62.40 62.17 1b2u h SER 15 CO -0.26 0.64 0.49 0.44 -0.53 0.00 0.00 176.83 177.61 1b2u h ASP 16 N 0.87 0.85 -0.21 6.23 3.32 -1.53 -1.41 116.42 124.55 1b2u h ASP 16 Ca 0.23 -0.02 -0.01 0.00 0.02 0.00 0.00 57.03 57.25 1b2u h ASP 16 Cb 0.01 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.34 1b2u h ASP 16 CO -0.04 0.62 0.09 0.25 -1.72 0.00 0.00 179.24 178.44 1b2u h LEU 17 N 1.01 0.28 -0.85 1.55 5.85 -0.10 -1.57 115.31 121.47 1b2u h LEU 17 Ca 0.27 -0.14 -0.10 0.00 0.84 0.00 0.00 57.88 58.75 1b2u h LEU 17 Cb -0.12 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 40.83 1b2u h LEU 17 CO -0.06 0.34 -0.26 0.45 -0.34 0.00 0.00 178.44 178.57 1b2u h HIS 18 N 0.20 0.63 -0.44 1.25 3.86 -1.00 -1.51 115.15 118.15 1b2u h HIS 18 Ca 0.07 -0.14 -0.06 0.00 -1.16 0.00 0.00 60.37 59.08 1b2u h HIS 18 Cb 0.14 -0.15 -0.02 0.00 1.06 0.00 0.00 27.41 28.44 1b2u h HIS 18 CO -0.02 0.77 0.04 1.96 0.86 0.00 0.00 177.93 181.54 1b2u h GLN 19 N 0.49 0.69 -0.35 2.45 7.50 -1.27 0.11 115.11 124.73 1b2u h GLN 19 Ca 0.07 -0.15 -0.17 0.00 0.50 0.00 0.00 58.65 58.89 1b2u h GLN 19 Cb 0.71 -0.10 -0.00 0.00 0.05 0.00 0.00 27.48 28.14 1b2u h GLN 19 CO 0.05 0.68 -0.46 1.15 -1.50 0.00 0.00 178.83 178.76 1b2u h THR 20 N 0.66 1.27 -0.75 -0.54 2.02 -0.80 -2.85 112.91 111.92 1b2u h THR 20 Ca 0.14 -1.63 -0.06 0.00 0.77 0.00 0.00 66.41 65.63 1b2u h THR 20 Cb 0.35 1.48 -0.03 0.00 -1.74 0.00 0.00 68.15 68.21 1b2u h THR 20 CO 0.01 0.54 0.23 -0.07 0.37 0.00 0.00 175.52 176.60 1b2u h LEU 21 N 0.73 1.09 -0.28 2.58 3.38 -0.59 0.09 115.31 122.31 1b2u h LEU 21 Ca 0.04 -0.21 0.07 0.00 0.09 0.00 0.00 57.88 57.87 1b2u h LEU 21 Cb 1.06 -0.29 -0.07 0.00 0.09 0.00 0.00 40.66 41.45 1b2u h LEU 21 CO 0.11 1.02 -0.25 0.50 0.09 0.00 0.00 178.44 179.91 1b2u h LYS 22 N 1.12 -0.23 0.13 1.13 3.64 -0.82 0.21 116.57 121.76 1b2u h LYS 22 Ca 0.24 0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.63 1b2u h LYS 22 Cb 0.32 0.05 0.00 0.00 -0.41 0.00 0.00 32.23 32.19 1b2u h LYS 22 CO -0.01 -0.15 -0.06 0.87 -2.27 0.00 0.00 179.45 177.83 1b2u h LYS 23 N -0.23 -0.17 -0.75 1.90 1.57 -1.28 -1.64 116.57 115.96 1b2u h LYS 23 Ca 0.15 0.01 0.03 0.00 -1.87 0.00 0.00 60.65 58.97 1b2u h LYS 23 Cb 0.47 0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.77 1b2u h LYS 23 CO -0.42 0.14 0.47 0.93 -0.57 0.00 0.00 179.45 180.01 1b2u h GLU 24 N -0.50 0.90 -0.36 3.15 4.39 -0.69 -2.91 114.58 118.55 1b2u h GLU 24 Ca -0.02 -0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.63 1b2u h GLU 24 Cb 0.40 -0.20 0.00 0.00 -0.10 0.00 0.00 28.75 28.85 1b2u h GLU 24 CO 0.03 0.59 0.00 1.28 -1.16 0.00 0.00 179.01 179.75 1b2u n LEU 25 N -4.63 2.94 -3.40 1.33 4.77 0.71 -4.56 117.00 114.16 1b2u n LEU 25 Ca 0.08 -1.29 -0.17 0.00 -0.03 0.00 0.00 56.01 54.60 1b2u n LEU 25 Cb 0.08 -0.23 0.09 0.00 -2.33 0.00 0.00 43.42 41.03 1b2u n LEU 25 CO 0.33 0.65 0.10 0.00 -1.33 0.00 0.00 177.39 177.14 1b2u n ALA 26 N 1.15 -2.09 -1.80 -1.18 0.00 -1.03 -4.86 120.51 110.68 1b2u n ALA 26 Ca 0.19 -0.03 -0.30 0.00 0.00 0.00 0.00 53.44 53.29 1b2u n ALA 26 Cb 0.52 -2.95 0.05 0.00 0.00 0.00 0.00 19.45 17.06 1b2u n ALA 26 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1b2u s LEU 27 N -6.21 2.94 0.59 0.00 1.43 -0.65 -4.96 118.68 111.83 1b2u s LEU 27 Ca 0.07 1.26 -0.20 0.00 -1.03 0.00 0.00 54.13 54.24 1b2u s LEU 27 Cb -0.01 -4.09 -0.04 0.00 0.03 0.00 0.00 46.19 42.08 1b2u s LEU 27 CO 0.73 -1.35 1.28 -0.81 0.23 0.00 0.00 176.35 176.44 1b2u n PRO 28 N -3.03 1.38 0.00 1.29 -0.04 -1.26 -4.88 135.00 128.47 1b2u n PRO 28 Ca 0.07 0.52 0.12 0.00 -0.04 0.00 0.00 63.50 64.17 1b2u n PRO 28 Cb 0.56 -2.50 0.55 0.00 -0.04 0.00 0.00 33.50 32.07 1b2u n PRO 28 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1b2u h GLU 29 N 0.99 0.26 -0.00 0.54 4.57 -1.98 0.19 114.58 119.15 1b2u h GLU 29 Ca -0.50 -0.02 0.00 0.00 -1.18 0.00 0.00 59.36 57.66 1b2u h GLU 29 Cb 1.33 -0.06 0.00 0.00 -0.16 0.00 0.00 28.75 29.86 1b2u h GLU 29 CO 0.55 0.17 -0.00 2.48 -1.18 0.00 0.00 179.01 181.03 1b2u n TYR 30 N -4.46 0.00 -1.19 0.92 0.18 -1.26 -4.96 117.16 106.39 1b2u n TYR 30 Ca 0.07 0.00 -0.46 0.00 1.88 0.00 0.00 57.90 59.39 1b2u n TYR 30 Cb 0.34 -0.07 -0.07 0.00 -0.38 0.00 0.00 39.34 39.16 1b2u n TYR 30 CO 0.00 0.00 0.00 0.98 -2.08 0.00 0.00 176.86 175.76 1b2u n TYR 31 N -1.04 1.19 1.36 -3.48 9.36 0.67 -4.82 117.16 120.40 1b2u n TYR 31 Ca 0.22 0.78 0.13 0.00 3.32 0.00 0.00 57.90 62.35 1b2u n TYR 31 Cb 0.15 -1.51 0.70 0.00 -0.63 0.00 0.00 39.34 38.04 1b2u n TYR 31 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1b2u n GLY 32 N 2.71 -1.09 3.67 2.98 0.00 -1.26 -4.94 105.19 107.26 1b2u n GLY 32 Ca 0.21 -0.14 -0.22 0.00 0.00 0.00 0.00 46.02 45.87 1b2u n GLY 32 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1b2u n GLU 33 N -1.22 -4.29 -3.87 1.61 1.02 -1.26 -4.96 120.64 107.67 1b2u n GLU 33 Ca 0.14 0.62 -0.09 0.00 -0.02 0.00 0.00 57.16 57.81 1b2u n GLU 33 Cb 0.18 -5.10 -0.05 0.00 -0.02 0.00 0.00 31.44 26.45 1b2u n GLU 33 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1b2u s ASN 34 N -4.20 -0.15 0.20 1.62 2.20 -1.26 -5.01 114.94 108.34 1b2u s ASN 34 Ca 0.09 -0.70 -0.10 0.00 -0.94 0.00 0.00 52.86 51.21 1b2u s ASN 34 Cb -0.02 0.56 0.12 0.00 -2.00 0.00 0.00 41.25 39.91 1b2u s ASN 34 CO 0.81 -1.06 1.79 -0.07 -2.94 0.00 0.00 177.10 175.63 1b2u h LEU 35 N 2.28 0.92 -0.60 3.54 3.38 -1.98 -1.52 115.31 121.33 1b2u h LEU 35 Ca -0.28 -0.13 0.02 0.00 0.09 0.00 0.00 57.88 57.57 1b2u h LEU 35 Cb 1.25 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.73 1b2u h LEU 35 CO 0.38 0.79 0.39 0.00 0.09 0.00 0.00 178.44 180.09 1b2u h ALA 36 N 1.17 0.77 -0.75 1.53 0.00 -1.99 -0.24 119.26 119.74 1b2u h ALA 36 Ca 0.24 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.12 1b2u h ALA 36 Cb 0.11 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.65 1b2u h ALA 36 CO -0.03 0.16 0.47 0.00 0.00 0.00 0.00 179.25 179.85 1b2u h ALA 37 N 1.24 0.96 -0.18 0.00 0.00 -1.83 -0.04 119.26 119.41 1b2u h ALA 37 Ca 0.23 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 1b2u h ALA 37 Cb -0.04 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.44 1b2u h ALA 37 CO -0.07 0.41 0.02 1.25 0.00 0.00 0.00 179.25 180.86 1b2u h LEU 38 N 1.03 0.28 -0.41 0.00 5.85 -0.90 -1.30 115.31 119.86 1b2u h LEU 38 Ca 0.27 -0.27 0.07 0.00 0.84 0.00 0.00 57.88 58.79 1b2u h LEU 38 Cb -0.06 -0.08 -0.06 0.00 0.37 0.00 0.00 40.66 40.83 1b2u h LEU 38 CO -0.05 0.48 0.05 -0.25 -0.34 0.00 0.00 178.44 178.33 1b2u h TRP 39 N 0.07 0.08 -0.44 1.25 2.91 -0.65 -0.90 115.95 118.28 1b2u h TRP 39 Ca 0.05 0.03 0.06 0.00 1.13 0.00 0.00 58.89 60.16 1b2u h TRP 39 Cb 0.33 0.03 -0.05 0.00 -0.51 0.00 0.00 29.16 28.95 1b2u h TRP 39 CO 0.02 -0.02 0.14 0.22 -1.03 0.00 0.00 178.44 177.77 1b2u h ASP 40 N 0.17 0.12 0.05 2.65 3.58 -0.93 -0.53 116.42 121.54 1b2u h ASP 40 Ca 0.20 0.06 -0.09 0.00 0.42 0.00 0.00 57.03 57.62 1b2u h ASP 40 Cb 0.27 0.05 -0.01 0.00 1.72 0.00 0.00 39.33 41.36 1b2u h ASP 40 CO -0.29 0.10 -0.27 0.00 -2.88 0.00 0.00 179.24 175.90 1b2u h LEU 42 N 0.31 0.75 -0.43 0.00 3.38 -0.44 0.31 115.31 119.18 1b2u h LEU 42 Ca 0.05 -0.64 0.00 0.00 0.09 0.00 0.00 57.88 57.37 1b2u h LEU 42 Cb 0.63 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.16 1b2u h LEU 42 CO 0.05 1.27 -0.14 0.35 0.09 0.00 0.00 178.44 180.06 1b2u n THR 43 N -4.11 0.00 -2.64 0.22 -2.24 -0.28 -4.51 114.28 100.72 1b2u n THR 43 Ca -0.08 -0.11 -0.02 0.00 -2.27 0.00 0.00 64.05 61.57 1b2u n THR 43 Cb 0.66 0.15 0.12 0.00 -2.10 0.00 0.00 70.33 69.17 1b2u n THR 43 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1b2u n GLY 44 N 1.27 1.93 2.18 3.38 0.00 -0.34 -5.00 105.19 108.61 1b2u n GLY 44 Ca 0.15 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.01 1b2u n GLY 44 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 173.32 175.19 1b2u n TRP 45 N -1.47 -4.15 -1.66 1.61 -0.00 -0.62 -4.85 117.44 106.31 1b2u n TRP 45 Ca -0.18 1.29 -0.33 0.00 -0.00 0.00 0.00 57.50 58.28 1b2u n TRP 45 Cb 0.86 3.18 0.06 0.00 -0.00 0.00 0.00 31.31 35.41 1b2u n TRP 45 CO 0.00 0.00 0.00 0.14 -0.00 0.00 0.00 177.69 177.83 1b2u s VAL 46 N -2.00 3.13 0.57 5.87 -7.23 0.99 -5.04 120.40 116.70 1b2u s VAL 46 Ca 0.00 0.51 -0.14 0.00 -1.81 0.00 0.00 61.98 60.54 1b2u s VAL 46 Cb 0.00 -3.02 -0.05 0.00 0.56 0.00 0.00 36.38 33.86 1b2u s VAL 46 CO 0.00 -0.34 1.01 -1.83 -0.31 0.00 0.00 175.10 173.63 1b2u s GLU 47 N -4.16 3.68 0.03 4.82 -1.05 -1.26 -4.97 118.70 115.78 1b2u s GLU 47 Ca 0.67 0.91 0.02 0.00 -0.15 0.00 0.00 54.97 56.43 1b2u s GLU 47 Cb -0.21 -2.09 -0.02 0.00 -0.44 0.00 0.00 34.13 31.37 1b2u s GLU 47 CO 0.43 -0.50 -0.07 0.71 0.95 0.00 0.00 175.26 176.78 1b2u s TYR 48 N -2.83 0.64 0.61 4.83 2.02 -1.26 -4.32 117.35 117.03 1b2u s TYR 48 Ca 0.58 -0.37 -0.17 0.00 -0.37 0.00 0.00 57.07 56.74 1b2u s TYR 48 Cb -0.11 -0.39 -0.03 0.00 -0.40 0.00 0.00 41.96 41.03 1b2u s TYR 48 CO 0.42 -0.05 1.13 -2.14 -1.57 0.00 0.00 175.55 173.33 1b2u s PRO 49 N -1.12 3.01 -0.11 -1.71 0.02 -1.26 -5.06 135.00 128.77 1b2u s PRO 49 Ca -0.06 1.54 0.03 0.00 0.02 0.00 0.00 61.00 62.54 1b2u s PRO 49 Cb -0.07 -1.97 0.00 0.00 0.02 0.00 0.00 34.50 32.48 1b2u s PRO 49 CO 0.00 -1.11 -0.22 -1.17 -0.33 0.00 0.00 177.00 174.17 1b2u s LEU 50 N -4.36 2.16 -0.24 -5.54 2.96 0.21 -4.26 118.68 109.61 1b2u s LEU 50 Ca 0.71 -0.55 -0.03 0.00 -0.22 0.00 0.00 54.13 54.04 1b2u s LEU 50 Cb -0.23 -1.44 0.01 0.00 0.50 0.00 0.00 46.19 45.03 1b2u s LEU 50 CO 0.35 0.14 -0.04 -0.69 -1.32 0.00 0.00 176.35 174.79 1b2u s VAL 51 N 0.44 3.13 -0.28 1.68 1.01 -0.83 -0.56 120.40 124.98 1b2u s VAL 51 Ca -0.16 -0.81 -0.07 0.00 0.00 0.00 0.00 61.98 60.95 1b2u s VAL 51 Cb -0.17 -2.53 0.00 0.00 0.00 0.00 0.00 36.38 33.68 1b2u s VAL 51 CO 0.07 0.27 0.07 -0.22 0.00 0.00 0.00 175.10 175.29 1b2u s LEU 52 N 1.39 3.71 -0.34 3.92 2.96 0.21 -0.01 118.68 130.52 1b2u s LEU 52 Ca 0.03 -0.61 -0.06 0.00 -0.22 0.00 0.00 54.13 53.26 1b2u s LEU 52 Cb -0.16 -1.87 0.05 0.00 0.50 0.00 0.00 46.19 44.70 1b2u s LEU 52 CO -0.04 -0.16 0.11 -0.70 -1.32 0.00 0.00 176.35 174.25 1b2u s GLU 53 N 1.51 2.57 -0.36 1.98 2.12 0.64 -0.95 118.70 126.21 1b2u s GLU 53 Ca 0.03 -1.24 -0.09 0.00 0.36 0.00 0.00 54.97 54.04 1b2u s GLU 53 Cb -0.17 -3.46 0.03 0.00 0.26 0.00 0.00 34.13 30.80 1b2u s GLU 53 CO 0.02 -0.70 0.16 -0.46 -0.54 0.00 0.00 175.26 173.75 1b2u s TRP 54 N 1.38 3.25 0.11 5.30 -0.11 0.37 -0.25 118.94 128.99 1b2u s TRP 54 Ca -0.01 -1.18 -0.04 0.00 1.22 0.00 0.00 56.10 56.09 1b2u s TRP 54 Cb -0.20 -2.38 -0.05 0.00 -1.50 0.00 0.00 33.47 29.34 1b2u s TRP 54 CO 0.02 -0.69 0.32 1.03 -4.62 0.00 0.00 176.95 173.01 1b2u s ARG 55 N 1.48 3.57 -1.36 5.86 0.52 0.10 -2.12 118.95 127.00 1b2u s ARG 55 Ca 0.00 -0.18 -0.05 0.00 -0.52 0.00 0.00 55.73 54.98 1b2u s ARG 55 Cb -0.19 -2.92 0.00 0.00 0.52 0.00 0.00 34.95 32.36 1b2u s ARG 55 CO 0.05 0.52 0.46 1.04 0.02 0.00 0.00 175.30 177.39 1b2u n GLN 56 N 0.21 -2.64 -0.08 3.54 1.13 -1.26 -0.95 117.38 117.34 1b2u n GLN 56 Ca -0.04 0.37 -0.07 0.00 -1.94 0.00 0.00 57.00 55.33 1b2u n GLN 56 Cb 0.52 -4.29 -0.00 0.00 0.11 0.00 0.00 30.24 26.57 1b2u n GLN 56 CO 0.00 0.00 0.00 0.35 -1.44 0.00 0.00 177.06 175.97 1b2u h PHE 57 N -1.89 -0.34 -0.96 1.08 3.57 -1.93 -1.14 116.94 115.34 1b2u h PHE 57 Ca -0.64 0.03 0.08 0.00 3.53 0.00 0.00 57.97 60.97 1b2u h PHE 57 Cb 1.38 0.20 -0.07 0.00 2.79 0.00 0.00 35.95 40.24 1b2u h PHE 57 CO 0.46 -0.21 0.61 1.49 -2.23 0.00 0.00 178.31 178.42 1b2u h GLU 58 N -0.09 1.04 -0.62 1.11 4.57 -1.97 -0.39 114.58 118.23 1b2u h GLU 58 Ca 0.16 -0.06 -0.02 0.00 -1.18 0.00 0.00 59.36 58.26 1b2u h GLU 58 Cb 0.33 -0.23 -0.03 0.00 -0.16 0.00 0.00 28.75 28.66 1b2u h GLU 58 CO -0.36 0.69 0.32 1.96 -1.18 0.00 0.00 179.01 180.43 1b2u h GLN 59 N 1.07 0.88 0.00 1.92 4.20 -1.55 -2.77 115.11 118.86 1b2u h GLN 59 Ca 0.43 -0.12 -0.00 0.00 0.06 0.00 0.00 58.65 59.02 1b2u h GLN 59 Cb 0.24 -0.17 -0.00 0.00 0.30 0.00 0.00 27.48 27.85 1b2u h GLN 59 CO -0.19 0.69 -0.01 0.66 -0.67 0.00 0.00 178.83 179.30 1b2u h SER 60 N 0.85 0.00 -0.47 1.46 4.64 -0.42 -2.37 113.55 117.23 1b2u h SER 60 Ca 0.22 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.45 1b2u h SER 60 Cb 0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.15 1b2u h SER 60 CO -0.03 0.01 -0.04 0.11 -0.87 0.00 0.00 176.83 176.01 1b2u h LYS 61 N 0.00 0.85 0.00 4.77 1.57 -0.84 -3.25 116.57 119.67 1b2u h LYS 61 Ca -0.00 -0.29 -0.08 0.00 -1.87 0.00 0.00 60.65 58.41 1b2u h LYS 61 Cb 0.54 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.77 1b2u h LYS 61 CO 0.00 0.92 -0.38 1.96 -0.57 0.00 0.00 179.45 181.37 1b2u h GLN 62 N 0.70 0.00 -0.64 3.15 1.08 -1.36 -0.95 115.11 117.09 1b2u h GLN 62 Ca 0.13 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.33 1b2u h GLN 62 Cb 0.56 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.99 1b2u h GLN 62 CO 0.03 0.38 0.00 1.28 -0.95 0.00 0.00 178.83 179.57 1b2u n LEU 63 N -4.08 4.50 0.00 1.46 4.77 -1.24 -4.34 117.00 118.08 1b2u n LEU 63 Ca -0.02 -2.36 0.00 0.00 -0.03 0.00 0.00 56.01 53.61 1b2u n LEU 63 Cb 0.42 -0.54 0.00 0.00 -2.33 0.00 0.00 43.42 40.96 1b2u n LEU 63 CO 0.39 0.84 0.01 0.35 -1.33 0.00 0.00 177.39 177.65 1b2u n THR 64 N 1.15 0.00 0.00 -5.08 -2.24 -1.02 -3.09 114.28 103.99 1b2u n THR 64 Ca 0.25 -0.09 0.00 0.00 -2.27 0.00 0.00 64.05 61.94 1b2u n THR 64 Cb 0.82 1.19 0.00 0.00 -2.10 0.00 0.00 70.33 70.24 1b2u n THR 64 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1b2u n GLU 65 N -0.14 0.00 0.08 -0.78 1.02 -0.39 -0.94 120.64 119.49 1b2u n GLU 65 Ca 0.00 0.00 0.10 0.00 -0.02 0.00 0.00 57.16 57.24 1b2u n GLU 65 Cb 0.05 0.00 0.41 0.00 -0.02 0.00 0.00 31.44 31.88 1b2u n GLU 65 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 1b2u n ASN 66 N 8.60 0.39 -0.01 1.62 5.03 -1.26 -4.26 115.26 125.38 1b2u n ASN 66 Ca 0.00 0.60 -0.01 0.00 0.87 0.00 0.00 54.58 56.04 1b2u n ASN 66 Cb 0.00 -0.68 -0.01 0.00 -1.02 0.00 0.00 39.78 38.07 1b2u n ASN 66 CO 0.00 0.00 0.00 1.23 -1.83 0.00 0.00 177.26 176.66 1b2u h GLY 67 N 2.17 -1.76 -0.14 7.41 0.00 -1.36 -2.71 103.07 106.68 1b2u h GLY 67 Ca 0.00 0.78 0.10 0.00 0.00 0.00 0.00 47.33 48.21 1b2u h GLY 67 CO 0.00 -0.65 -0.22 0.00 0.00 0.00 0.00 176.54 175.68 1b2u h ALA 68 N -1.22 0.14 -0.30 3.60 0.00 -1.78 -1.80 119.26 117.90 1b2u h ALA 68 Ca 0.01 0.17 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 1b2u h ALA 68 Cb 0.06 0.54 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 1b2u h ALA 68 CO -0.05 -0.55 0.15 1.49 0.00 0.00 0.00 179.25 180.29 1b2u h GLU 69 N -0.11 0.42 -0.94 0.00 4.57 -1.84 -0.70 114.58 115.97 1b2u h GLU 69 Ca 0.23 -0.05 0.10 0.00 -1.18 0.00 0.00 59.36 58.45 1b2u h GLU 69 Cb 0.47 -0.08 -0.08 0.00 -0.16 0.00 0.00 28.75 28.90 1b2u h GLU 69 CO -0.56 0.38 0.58 0.77 -1.18 0.00 0.00 179.01 179.00 1b2u h SER 70 N 0.35 0.87 -0.01 1.04 0.02 -1.11 0.23 113.55 114.94 1b2u h SER 70 Ca 0.10 0.04 -0.00 0.00 -0.84 0.00 0.00 61.79 61.09 1b2u h SER 70 Cb 0.09 -0.14 -0.00 0.00 0.14 0.00 0.00 62.40 62.49 1b2u h SER 70 CO -0.01 0.50 0.01 0.58 -1.14 0.00 0.00 176.83 176.76 1b2u h VAL 71 N 0.97 1.15 -0.90 2.27 2.07 -1.03 -1.36 116.25 119.42 1b2u h VAL 71 Ca 0.44 -0.43 0.00 0.00 0.82 0.00 0.00 66.70 67.53 1b2u h VAL 71 Cb 0.35 1.42 -0.04 0.00 -1.52 0.00 0.00 31.29 31.50 1b2u h VAL 71 CO -0.23 0.12 0.58 0.25 0.02 0.00 0.00 177.57 178.30 1b2u h LEU 72 N -0.16 1.04 -1.04 2.57 5.85 -0.62 -1.29 115.31 121.67 1b2u h LEU 72 Ca 0.00 -0.04 0.09 0.00 0.84 0.00 0.00 57.88 58.78 1b2u h LEU 72 Cb 0.18 -0.26 -0.07 0.00 0.37 0.00 0.00 40.66 40.88 1b2u h LEU 72 CO -0.00 0.77 0.63 1.56 -0.34 0.00 0.00 178.44 181.06 1b2u h GLN 73 N 1.22 1.03 -0.08 1.25 4.20 -0.14 -0.16 115.11 122.44 1b2u h GLN 73 Ca 0.33 -0.06 -0.00 0.00 0.06 0.00 0.00 58.65 58.97 1b2u h GLN 73 Cb -0.11 -0.23 -0.00 0.00 0.30 0.00 0.00 27.48 27.43 1b2u h GLN 73 CO -0.07 0.68 0.03 0.28 -0.67 0.00 0.00 178.83 179.09 1b2u h VAL 74 N 1.06 1.14 -0.91 -0.54 2.07 -0.11 0.42 116.25 119.39 1b2u h VAL 74 Ca 0.46 -0.42 0.06 0.00 0.82 0.00 0.00 66.70 67.62 1b2u h VAL 74 Cb 0.33 1.27 -0.06 0.00 -1.52 0.00 0.00 31.29 31.31 1b2u h VAL 74 CO -0.21 0.12 0.59 -0.26 0.02 0.00 0.00 177.57 177.83 1b2u h PHE 75 N -0.03 1.06 -0.15 1.57 0.04 -0.90 -0.10 116.94 118.43 1b2u h PHE 75 Ca 0.03 0.03 -0.23 0.00 2.80 0.00 0.00 57.97 60.60 1b2u h PHE 75 Cb 0.16 -0.35 0.01 0.00 2.20 0.00 0.00 35.95 37.97 1b2u h PHE 75 CO -0.02 0.56 -0.79 0.00 -0.60 0.00 0.00 178.31 177.47 1b2u h ARG 76 N 1.05 0.80 -0.45 1.51 3.08 -0.66 -1.02 114.38 118.69 1b2u h ARG 76 Ca 0.39 -0.66 0.04 0.00 0.07 0.00 0.00 59.98 59.82 1b2u h ARG 76 Cb 0.17 0.14 -0.04 0.00 0.08 0.00 0.00 29.97 30.31 1b2u h ARG 76 CO -0.14 1.26 0.22 0.93 -1.07 0.00 0.00 179.97 181.17 1b2u h GLU 77 N 0.54 0.43 0.02 0.04 5.08 0.12 0.29 114.58 121.11 1b2u h GLU 77 Ca -0.05 -0.03 0.03 0.00 -1.00 0.00 0.00 59.36 58.31 1b2u h GLU 77 Cb 1.42 -0.10 -0.04 0.00 0.50 0.00 0.00 28.75 30.53 1b2u h GLU 77 CO 0.16 0.29 -0.27 0.00 -1.00 0.00 0.00 179.01 178.19 1b2u h ALA 78 N 1.25 -0.39 -0.34 3.43 0.00 -0.77 -1.36 119.26 121.08 1b2u h ALA 78 Ca 0.20 -0.01 0.06 0.00 0.00 0.00 0.00 54.91 55.16 1b2u h ALA 78 Cb 0.11 0.47 -0.06 0.00 0.00 0.00 0.00 17.79 18.31 1b2u h ALA 78 CO -0.14 -0.78 -0.03 -0.22 0.00 0.00 0.00 179.25 178.07 1b2u h LYS 79 N -0.43 0.06 -1.00 0.00 3.64 -0.08 -1.43 116.57 117.33 1b2u h LYS 79 Ca 0.06 -0.00 0.14 0.00 -1.27 0.00 0.00 60.65 59.58 1b2u h LYS 79 Cb 0.50 -0.01 -0.09 0.00 -0.41 0.00 0.00 32.23 32.22 1b2u h LYS 79 CO -0.22 0.04 0.62 0.00 -2.27 0.00 0.00 179.45 177.62 1b2u h ALA 80 N 1.31 1.60 0.00 5.00 0.00 -0.05 0.13 119.26 127.25 1b2u h ALA 80 Ca 0.16 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.11 1b2u h ALA 80 Cb 0.24 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1b2u h ALA 80 CO -0.30 0.12 0.00 0.39 0.00 0.00 0.00 179.25 179.46 1b2u n GLU 81 N -4.65 0.12 0.00 0.00 1.02 -0.55 -4.87 120.64 111.71 1b2u n GLU 81 Ca 0.20 0.25 0.00 0.00 -0.02 0.00 0.00 57.16 57.59 1b2u n GLU 81 Cb 0.43 -1.68 0.00 0.00 -0.02 0.00 0.00 31.44 30.17 1b2u n GLU 81 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1b2u n GLY 82 N 0.58 0.60 3.77 0.62 0.00 0.03 -5.11 105.19 105.68 1b2u n GLY 82 Ca 0.04 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.69 1b2u n GLY 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1b2u n ASP 84 N -0.67 4.88 -4.22 0.00 2.03 -1.26 -4.46 116.55 112.84 1b2u n ASP 84 Ca 0.08 -2.96 -0.33 0.00 0.52 0.00 0.00 54.79 52.11 1b2u n ASP 84 Cb 0.48 -1.63 -0.16 0.00 -0.72 0.00 0.00 41.12 39.08 1b2u n ASP 84 CO 0.00 0.00 0.00 -0.63 -1.92 0.00 0.00 177.20 174.65 1b2u s ILE 85 N 2.57 2.28 -0.25 5.18 1.01 -1.26 -0.62 121.20 130.11 1b2u s ILE 85 Ca 0.47 -0.92 -0.09 0.00 0.00 0.00 0.00 60.65 60.11 1b2u s ILE 85 Cb 0.04 -1.92 -0.04 0.00 0.01 0.00 0.00 42.46 40.56 1b2u s ILE 85 CO 0.01 0.54 0.12 -0.89 0.00 0.00 0.00 174.94 174.73 1b2u s THR 86 N 0.65 4.79 -0.25 2.92 2.01 0.28 -4.93 115.64 121.10 1b2u s THR 86 Ca -0.10 -0.01 -0.06 0.00 0.31 0.00 0.00 61.69 61.83 1b2u s THR 86 Cb -0.16 -3.25 -0.01 0.00 0.01 0.00 0.00 72.50 69.09 1b2u s THR 86 CO 0.02 0.32 0.03 -0.63 -0.69 0.00 0.00 174.62 173.67 1b2u s ILE 87 N 1.52 3.84 -0.29 1.82 1.01 -1.26 -0.62 121.20 127.22 1b2u s ILE 87 Ca 0.06 -0.46 -0.05 0.00 0.00 0.00 0.00 60.65 60.20 1b2u s ILE 87 Cb -0.15 -2.84 0.02 0.00 0.01 0.00 0.00 42.46 39.50 1b2u s ILE 87 CO 0.06 0.29 0.04 -0.63 0.00 0.00 0.00 174.94 174.70 1b2u s ILE 88 N 1.53 3.58 -0.55 2.92 1.01 -0.13 -5.01 121.20 124.55 1b2u s ILE 88 Ca 0.05 -0.87 -0.12 0.00 0.00 0.00 0.00 60.65 59.71 1b2u s ILE 88 Cb -0.15 -2.87 0.14 0.00 0.01 0.00 0.00 42.46 39.58 1b2u s ILE 88 CO 0.01 0.08 0.45 -0.76 0.00 0.00 0.00 174.94 174.72 1b2u s LEU 89 N 1.43 5.97 0.00 2.97 1.43 -1.26 -0.48 118.68 128.74 1b2u s LEU 89 Ca 0.01 -2.02 0.00 0.00 -1.03 0.00 0.00 54.13 51.09 1b2u s LEU 89 Cb -0.17 -2.09 0.00 0.00 0.03 0.00 0.00 46.19 43.95 1b2u s LEU 89 CO 0.00 -0.72 0.33 -1.54 0.23 0.00 0.00 176.35 174.65