#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1b2u s LYS 2 N 0.00 3.93 -0.11 3.17 2.47 0.13 -4.99 119.74 124.35 1b2u s LYS 2 Ca 0.00 -0.25 0.01 0.00 -1.56 0.00 0.00 55.97 54.17 1b2u s LYS 2 Cb 0.00 -3.29 -0.02 0.00 -1.46 0.00 0.00 37.83 33.06 1b2u s LYS 2 CO 0.00 0.40 -0.12 0.15 0.16 0.00 0.00 175.35 175.95 1b2u s LYS 3 N 0.04 3.13 -0.04 4.03 1.02 -1.26 -0.49 119.74 126.18 1b2u s LYS 3 Ca 0.08 -0.66 0.04 0.00 0.02 0.00 0.00 55.97 55.45 1b2u s LYS 3 Cb -0.12 -2.59 -0.00 0.00 -0.52 0.00 0.00 37.83 34.60 1b2u s LYS 3 CO -0.00 0.37 -0.14 0.00 -0.92 0.00 0.00 175.35 174.66 1b2u s ALA 4 N -0.04 1.26 -0.10 5.17 0.00 0.27 -4.82 121.76 123.49 1b2u s ALA 4 Ca -0.02 -0.55 0.03 0.00 0.00 0.00 0.00 51.96 51.42 1b2u s ALA 4 Cb -0.14 -0.43 0.01 0.00 0.00 0.00 0.00 23.12 22.56 1b2u s ALA 4 CO 0.04 0.22 -0.20 0.08 0.00 0.00 0.00 175.76 175.90 1b2u s VAL 5 N 0.09 1.77 -0.21 0.00 1.01 -1.26 -0.79 120.40 121.01 1b2u s VAL 5 Ca -0.03 -0.83 -0.03 0.00 0.00 0.00 0.00 61.98 61.09 1b2u s VAL 5 Cb -0.10 -1.56 -0.01 0.00 0.00 0.00 0.00 36.38 34.71 1b2u s VAL 5 CO 0.01 0.50 -0.07 -0.63 0.00 0.00 0.00 175.10 174.91 1b2u s ILE 6 N 0.63 3.20 -0.83 2.22 1.01 0.28 -4.95 121.20 122.76 1b2u s ILE 6 Ca -0.13 -0.56 -0.15 0.00 0.00 0.00 0.00 60.65 59.82 1b2u s ILE 6 Cb -0.16 -2.44 0.21 0.00 0.01 0.00 0.00 42.46 40.07 1b2u s ILE 6 CO 0.04 0.44 0.81 0.20 0.00 0.00 0.00 174.94 176.43 1b2u s ASN 7 N 1.36 6.73 0.43 3.58 -0.87 -1.26 -0.67 114.94 124.24 1b2u s ASN 7 Ca 0.04 -2.58 0.27 0.00 -1.57 0.00 0.00 52.86 49.02 1b2u s ASN 7 Cb -0.14 -2.23 1.36 0.00 -0.02 0.00 0.00 41.25 40.21 1b2u s ASN 7 CO -0.04 -0.64 1.65 1.23 -2.57 0.00 0.00 177.10 176.73 1b2u h GLY 8 N 8.15 1.32 2.00 0.66 0.00 -1.25 0.11 103.07 114.06 1b2u h GLY 8 Ca 0.10 -0.13 -0.04 0.00 0.00 0.00 0.00 47.33 47.26 1b2u h GLY 8 CO 0.81 -0.36 -0.21 1.05 0.00 0.00 0.00 176.54 177.83 1b2u h GLU 9 N 0.14 0.00 -0.00 4.80 9.09 -1.80 -2.67 114.58 124.15 1b2u h GLU 9 Ca 0.78 0.00 0.00 0.00 0.05 0.00 0.00 59.36 60.19 1b2u h GLU 9 Cb 2.35 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 29.45 1b2u h GLU 9 CO -0.41 0.21 -0.20 1.04 0.05 0.00 0.00 179.01 179.69 1b2u n GLN 10 N -3.44 0.47 -2.69 1.06 6.02 0.37 -4.82 117.38 114.35 1b2u n GLN 10 Ca -0.00 -0.20 -0.43 0.00 -0.01 0.00 0.00 57.00 56.36 1b2u n GLN 10 Cb 0.39 -1.50 -0.03 0.00 1.02 0.00 0.00 30.24 30.13 1b2u n GLN 10 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1b2u s ILE 11 N -2.66 4.35 -0.14 5.09 -1.09 -1.01 -4.89 121.20 120.85 1b2u s ILE 11 Ca 0.22 1.14 0.03 0.00 -2.23 0.00 0.00 60.65 59.81 1b2u s ILE 11 Cb 0.19 -4.51 0.07 0.00 -1.58 0.00 0.00 42.46 36.63 1b2u s ILE 11 CO 0.54 -0.85 1.05 0.54 -1.23 0.00 0.00 174.94 174.99 1b2u n ARG 12 N 7.43 2.87 -3.60 2.79 5.12 -1.26 -4.66 116.66 125.34 1b2u n ARG 12 Ca 0.10 -1.67 -0.04 0.00 -1.93 0.00 0.00 57.85 54.31 1b2u n ARG 12 Cb 0.49 -1.08 -0.02 0.00 -1.16 0.00 0.00 32.46 30.69 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 -1.14 -0.19 0.46 0.55 1.04 -1.21 -4.82 113.70 108.38 1b2u s SER 13 Ca 0.06 -0.09 0.14 0.00 0.48 0.00 0.00 55.95 56.54 1b2u s SER 13 Cb 0.04 0.27 1.04 0.00 0.10 0.00 0.00 66.02 67.47 1b2u s SER 13 CO 0.03 -0.47 2.02 -0.29 0.98 0.00 0.00 173.24 175.51 1b2u h ILE 14 N 2.00 1.10 -0.59 -1.02 6.09 -1.84 -1.37 117.51 121.88 1b2u h ILE 14 Ca -0.20 -0.48 -0.06 0.00 -1.37 0.00 0.00 64.86 62.75 1b2u h ILE 14 Cb 1.21 1.22 -0.03 0.00 0.47 0.00 0.00 36.82 39.69 1b2u h ILE 14 CO 0.27 0.14 0.12 -1.28 -3.07 0.00 0.00 178.15 174.32 1b2u h SER 15 N 0.04 0.88 -0.44 2.19 0.87 -1.95 -0.63 113.55 114.51 1b2u h SER 15 Ca 0.01 -0.18 -0.09 0.00 -1.23 0.00 0.00 61.79 60.30 1b2u h SER 15 Cb 0.24 -0.23 -0.02 0.00 -0.44 0.00 0.00 62.40 61.95 1b2u h SER 15 CO 0.02 0.88 -0.03 0.44 -0.53 0.00 0.00 176.83 177.60 1b2u h ASP 16 N 0.89 0.84 -0.25 6.23 3.32 -1.65 0.11 116.42 125.92 1b2u h ASP 16 Ca 0.19 -0.23 -0.03 0.00 0.02 0.00 0.00 57.03 56.98 1b2u h ASP 16 Cb 0.36 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.67 1b2u h ASP 16 CO 0.00 0.92 0.03 0.25 -1.72 0.00 0.00 179.24 178.73 1b2u h LEU 17 N 0.80 0.40 -1.15 1.55 5.85 -0.67 0.22 115.31 122.30 1b2u h LEU 17 Ca 0.15 -0.27 -0.06 0.00 0.84 0.00 0.00 57.88 58.54 1b2u h LEU 17 Cb 0.52 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.43 1b2u h LEU 17 CO 0.03 0.57 -0.06 0.45 -0.34 0.00 0.00 178.44 179.09 1b2u h HIS 18 N 0.21 0.55 -0.23 1.25 3.86 -1.00 -1.95 115.15 117.85 1b2u h HIS 18 Ca 0.07 -0.07 -0.12 0.00 -1.16 0.00 0.00 60.37 59.09 1b2u h HIS 18 Cb 0.34 -0.15 -0.01 0.00 1.06 0.00 0.00 27.41 28.65 1b2u h HIS 18 CO 0.02 0.58 -0.37 1.96 0.86 0.00 0.00 177.93 180.98 1b2u h GLN 19 N 0.49 0.50 -0.43 2.45 4.20 -0.77 0.11 115.11 121.67 1b2u h GLN 19 Ca 0.10 -0.24 -0.09 0.00 0.06 0.00 0.00 58.65 58.48 1b2u h GLN 19 Cb 0.41 -0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.17 1b2u h GLN 19 CO 0.02 0.80 -0.07 1.15 -0.67 0.00 0.00 178.83 180.06 1b2u h THR 20 N 0.42 1.27 -0.56 -0.54 2.02 -0.53 -2.77 112.91 112.22 1b2u h THR 20 Ca 0.04 -1.16 -0.00 0.00 0.77 0.00 0.00 66.41 66.06 1b2u h THR 20 Cb 0.84 1.15 -0.03 0.00 -1.74 0.00 0.00 68.15 68.38 1b2u h THR 20 CO 0.07 0.39 0.34 -0.07 0.37 0.00 0.00 175.52 176.62 1b2u h LEU 21 N 0.63 0.67 -0.57 2.58 3.38 -0.93 -0.15 115.31 120.92 1b2u h LEU 21 Ca 0.11 -0.06 0.12 0.00 0.09 0.00 0.00 57.88 58.14 1b2u h LEU 21 Cb 0.60 -0.17 -0.09 0.00 0.09 0.00 0.00 40.66 41.08 1b2u h LEU 21 CO 0.04 0.53 0.01 0.50 0.09 0.00 0.00 178.44 179.61 1b2u h LYS 22 N 0.75 0.13 0.21 1.13 3.64 -0.64 -0.32 116.57 121.47 1b2u h LYS 22 Ca 0.20 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.56 1b2u h LYS 22 Cb -0.02 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.78 1b2u h LYS 22 CO -0.04 0.08 -0.10 -0.22 -2.27 0.00 0.00 179.45 176.90 1b2u h LYS 23 N 0.13 -0.27 -0.93 1.90 1.63 -1.30 -0.48 116.57 117.24 1b2u h LYS 23 Ca 0.30 0.02 0.01 0.00 -0.85 0.00 0.00 60.65 60.13 1b2u h LYS 23 Cb 0.46 0.06 -0.05 0.00 -0.60 0.00 0.00 32.23 32.11 1b2u h LYS 23 CO -0.48 0.11 0.62 0.93 -3.45 0.00 0.00 179.45 177.18 1b2u h GLU 24 N -0.89 1.21 -0.16 1.90 4.39 -0.87 -2.70 114.58 117.45 1b2u h GLU 24 Ca -0.03 -0.07 0.00 0.00 0.34 0.00 0.00 59.36 59.60 1b2u h GLU 24 Cb 0.50 -0.27 0.00 0.00 -0.10 0.00 0.00 28.75 28.88 1b2u h GLU 24 CO 0.05 0.80 0.00 1.28 -1.16 0.00 0.00 179.01 179.98 1b2u n LEU 25 N -4.40 2.06 -3.64 1.33 4.32 -0.14 -4.53 117.00 111.99 1b2u n LEU 25 Ca 0.11 -0.82 -0.21 0.00 -0.02 0.00 0.00 56.01 55.07 1b2u n LEU 25 Cb 0.03 -0.10 0.04 0.00 -1.62 0.00 0.00 43.42 41.77 1b2u n LEU 25 CO 0.36 0.41 -0.04 0.00 -1.22 0.00 0.00 177.39 176.90 1b2u n ALA 26 N 0.58 -2.09 -1.60 -1.18 0.00 -1.02 -4.80 120.51 110.41 1b2u n ALA 26 Ca 0.17 -0.14 -0.31 0.00 0.00 0.00 0.00 53.44 53.16 1b2u n ALA 26 Cb 0.41 -2.40 0.05 0.00 0.00 0.00 0.00 19.45 17.51 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 -6.54 3.03 0.71 0.00 1.43 -0.21 -4.98 118.68 112.13 1b2u s LEU 27 Ca 0.07 1.53 -0.16 0.00 -1.03 0.00 0.00 54.13 54.54 1b2u s LEU 27 Cb -0.02 -4.37 0.03 0.00 0.03 0.00 0.00 46.19 41.86 1b2u s LEU 27 CO 0.80 -1.49 1.24 -2.16 0.23 0.00 0.00 176.35 174.97 1b2u s PRO 28 N -5.08 2.21 0.55 1.29 0.04 -1.26 -4.88 135.00 127.86 1b2u s PRO 28 Ca 0.58 1.89 0.24 0.00 0.04 0.00 0.00 61.00 63.76 1b2u s PRO 28 Cb -0.14 -1.83 1.56 0.00 0.04 0.00 0.00 34.50 34.13 1b2u s PRO 28 CO 0.55 -1.81 2.19 1.49 0.04 0.00 0.00 177.00 179.45 1b2u h GLU 29 N -0.05 0.00 -0.00 4.56 4.57 -1.98 0.87 114.58 122.55 1b2u h GLU 29 Ca -0.49 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.69 1b2u h GLU 29 Cb 1.31 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.90 1b2u h GLU 29 CO 0.50 0.02 -0.01 2.48 -1.18 0.00 0.00 179.01 180.82 1b2u n TYR 30 N -4.09 0.00 -0.73 0.92 0.18 -1.26 -4.96 117.16 107.23 1b2u n TYR 30 Ca -0.03 0.00 -0.29 0.00 1.88 0.00 0.00 57.90 59.46 1b2u n TYR 30 Cb 0.11 -0.28 -0.05 0.00 -0.38 0.00 0.00 39.34 38.74 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 -1.26 0.72 0.77 -3.48 9.36 0.30 -4.81 117.16 118.75 1b2u n TYR 31 Ca 0.14 0.47 0.08 0.00 3.32 0.00 0.00 57.90 61.92 1b2u n TYR 31 Cb 0.25 -1.00 0.42 0.00 -0.63 0.00 0.00 39.34 38.37 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 2.17 -0.90 3.75 2.98 0.00 -1.26 -4.91 105.19 107.02 1b2u n GLY 32 Ca 0.16 -0.08 -0.27 0.00 0.00 0.00 0.00 46.02 45.84 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 -1.33 -2.74 -3.96 1.61 1.02 -1.26 -4.98 120.64 109.00 1b2u n GLU 33 Ca 0.07 0.50 -0.10 0.00 -0.02 0.00 0.00 57.16 57.61 1b2u n GLU 33 Cb 0.15 -4.56 -0.03 0.00 -0.02 0.00 0.00 31.44 26.97 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 -3.94 0.13 0.09 1.62 2.20 -1.26 -5.00 114.94 108.78 1b2u s ASN 34 Ca 0.22 -1.05 -0.15 0.00 -0.94 0.00 0.00 52.86 50.95 1b2u s ASN 34 Cb -0.08 0.68 -0.10 0.00 -2.00 0.00 0.00 41.25 39.75 1b2u s ASN 34 CO 0.85 -1.31 1.39 -0.07 -2.94 0.00 0.00 177.10 175.02 1b2u h LEU 35 N 2.14 0.75 -0.56 3.54 3.38 -1.99 -1.29 115.31 121.27 1b2u h LEU 35 Ca -0.27 -0.50 0.11 0.00 0.09 0.00 0.00 57.88 57.31 1b2u h LEU 35 Cb 1.25 -0.21 -0.09 0.00 0.09 0.00 0.00 40.66 41.69 1b2u h LEU 35 CO 0.35 1.10 0.03 0.00 0.09 0.00 0.00 178.44 180.02 1b2u h ALA 36 N 0.67 0.58 -0.46 1.53 0.00 -1.99 -0.19 119.26 119.39 1b2u h ALA 36 Ca 0.03 0.16 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1b2u h ALA 36 Cb 0.92 0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.95 1b2u h ALA 36 CO 0.08 -0.37 0.20 0.00 0.00 0.00 0.00 179.25 179.16 1b2u h ALA 37 N 1.49 0.59 -0.34 0.00 0.00 -1.91 -1.29 119.26 117.81 1b2u h ALA 37 Ca 0.29 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1b2u h ALA 37 Cb 0.45 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 1b2u h ALA 37 CO -0.45 0.18 0.16 1.25 0.00 0.00 0.00 179.25 180.39 1b2u h LEU 38 N 0.60 0.46 -0.77 0.00 5.85 -0.63 -0.24 115.31 120.57 1b2u h LEU 38 Ca 0.15 -0.14 0.03 0.00 0.84 0.00 0.00 57.88 58.77 1b2u h LEU 38 Cb 0.16 -0.12 -0.05 0.00 0.37 0.00 0.00 40.66 41.03 1b2u h LEU 38 CO -0.02 0.47 0.49 -0.25 -0.34 0.00 0.00 178.44 178.79 1b2u h TRP 39 N 0.41 0.92 -0.45 1.25 2.91 -0.81 0.15 115.95 120.33 1b2u h TRP 39 Ca 0.12 0.02 0.04 0.00 1.13 0.00 0.00 58.89 60.20 1b2u h TRP 39 Cb 0.14 -0.30 -0.04 0.00 -0.51 0.00 0.00 29.16 28.45 1b2u h TRP 39 CO -0.01 0.52 0.22 0.22 -1.03 0.00 0.00 178.44 178.36 1b2u h ASP 40 N 0.95 0.32 -0.39 2.65 3.58 -1.11 0.17 116.42 122.59 1b2u h ASP 40 Ca 0.31 0.03 -0.14 0.00 0.42 0.00 0.00 57.03 57.65 1b2u h ASP 40 Cb 0.03 -0.03 -0.01 0.00 1.72 0.00 0.00 39.33 41.03 1b2u h ASP 40 CO -0.12 0.23 -0.30 0.00 -2.88 0.00 0.00 179.24 176.17 1b2u h LEU 42 N 0.78 0.86 0.00 0.00 3.38 -0.06 0.12 115.31 120.39 1b2u h LEU 42 Ca 0.08 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 57.93 1b2u h LEU 42 Cb 0.87 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.40 1b2u h LEU 42 CO 0.08 0.78 -0.73 0.35 0.09 0.00 0.00 178.44 179.01 1b2u n THR 43 N -4.31 0.02 -2.76 0.22 -2.24 0.55 -4.53 114.28 101.22 1b2u n THR 43 Ca 0.05 -0.02 -0.01 0.00 -2.27 0.00 0.00 64.05 61.80 1b2u n THR 43 Cb 0.18 0.52 0.08 0.00 -2.10 0.00 0.00 70.33 69.00 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 1.49 1.87 2.16 3.38 0.00 0.65 -5.00 105.19 109.73 1b2u n GLY 44 Ca 0.05 -0.69 0.00 0.00 0.00 0.00 0.00 46.02 45.37 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 -0.96 -4.26 -1.73 1.61 -0.00 -0.80 -4.85 117.44 106.44 1b2u n TRP 45 Ca -0.03 1.28 -0.38 0.00 -0.00 0.00 0.00 57.50 58.37 1b2u n TRP 45 Cb 0.83 3.29 0.04 0.00 -0.00 0.00 0.00 31.31 35.48 1b2u n TRP 45 CO 0.00 0.00 0.00 0.28 -0.00 0.00 0.00 177.69 177.97 1b2u n VAL 46 N -3.25 3.86 -2.94 5.87 0.31 0.34 -5.02 118.33 117.50 1b2u n VAL 46 Ca 0.00 -0.50 -0.37 0.00 -0.01 0.00 0.00 64.34 63.46 1b2u n VAL 46 Cb 0.00 -1.61 -0.06 0.00 -0.91 0.00 0.00 33.84 31.26 1b2u n VAL 46 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 1b2u s GLU 47 N -2.88 4.46 0.13 5.55 2.12 -1.26 -4.96 118.70 121.85 1b2u s GLU 47 Ca 0.72 1.12 0.08 0.00 0.36 0.00 0.00 54.97 57.25 1b2u s GLU 47 Cb -0.42 -2.91 -0.04 0.00 0.26 0.00 0.00 34.13 31.02 1b2u s GLU 47 CO 0.49 0.38 -0.18 0.71 -0.54 0.00 0.00 175.26 176.11 1b2u s TYR 48 N -1.50 1.68 0.64 5.30 2.02 -1.26 -4.29 117.35 119.94 1b2u s TYR 48 Ca 0.45 -0.47 -0.15 0.00 -0.37 0.00 0.00 57.07 56.53 1b2u s TYR 48 Cb -0.19 -0.88 -0.01 0.00 -0.40 0.00 0.00 41.96 40.48 1b2u s TYR 48 CO 0.23 0.23 1.10 -2.14 -1.57 0.00 0.00 175.55 173.40 1b2u s PRO 49 N -2.36 2.93 -0.08 -1.71 0.02 -1.26 -4.82 135.00 127.73 1b2u s PRO 49 Ca 0.09 1.34 0.03 0.00 0.02 0.00 0.00 61.00 62.49 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 0.05 -1.14 -0.19 -1.17 -0.33 0.00 0.00 177.00 174.22 1b2u s LEU 50 N -4.78 1.90 -0.28 -5.54 2.96 -0.62 0.21 118.68 112.53 1b2u s LEU 50 Ca 0.66 -0.44 -0.05 0.00 -0.22 0.00 0.00 54.13 54.08 1b2u s LEU 50 Cb -0.19 -1.15 0.02 0.00 0.50 0.00 0.00 46.19 45.36 1b2u s LEU 50 CO 0.40 0.12 0.04 -0.69 -1.32 0.00 0.00 176.35 174.90 1b2u s VAL 51 N 0.41 3.64 -0.32 1.68 1.01 0.36 -1.21 120.40 125.97 1b2u s VAL 51 Ca -0.15 -0.82 -0.12 0.00 0.00 0.00 0.00 61.98 60.88 1b2u s VAL 51 Cb -0.16 -2.89 -0.02 0.00 0.00 0.00 0.00 36.38 33.31 1b2u s VAL 51 CO 0.06 0.09 0.22 -0.22 0.00 0.00 0.00 175.10 175.25 1b2u s LEU 52 N 1.44 4.35 -0.38 3.92 2.96 0.11 -0.57 118.68 130.51 1b2u s LEU 52 Ca 0.01 -0.34 -0.10 0.00 -0.22 0.00 0.00 54.13 53.49 1b2u s LEU 52 Cb -0.17 -2.12 0.04 0.00 0.50 0.00 0.00 46.19 44.44 1b2u s LEU 52 CO 0.01 -0.19 0.20 -0.70 -1.32 0.00 0.00 176.35 174.34 1b2u s GLU 53 N 1.72 2.73 -0.71 1.98 2.12 0.03 0.25 118.70 126.81 1b2u s GLU 53 Ca 0.06 -1.19 -0.08 0.00 0.36 0.00 0.00 54.97 54.12 1b2u s GLU 53 Cb -0.17 -3.68 0.19 0.00 0.26 0.00 0.00 34.13 30.72 1b2u s GLU 53 CO 0.10 -0.75 0.59 -0.46 -0.54 0.00 0.00 175.26 174.20 1b2u s TRP 54 N 1.49 3.57 0.46 5.30 -0.11 0.25 -0.56 118.94 129.35 1b2u s TRP 54 Ca 0.01 -2.36 -0.20 0.00 1.22 0.00 0.00 56.10 54.77 1b2u s TRP 54 Cb -0.20 -3.49 -0.10 0.00 -1.50 0.00 0.00 33.47 28.18 1b2u s TRP 54 CO 0.05 -0.91 0.99 1.03 -4.62 0.00 0.00 176.95 173.49 1b2u s ARG 55 N 0.08 4.00 -1.49 5.86 0.52 0.15 -1.82 118.95 126.25 1b2u s ARG 55 Ca 0.17 1.22 -0.10 0.00 -0.52 0.00 0.00 55.73 56.49 1b2u s ARG 55 Cb -0.16 -2.14 0.07 0.00 0.52 0.00 0.00 34.95 33.24 1b2u s ARG 55 CO -0.06 -0.24 0.88 1.04 0.02 0.00 0.00 175.30 176.94 1b2u n GLN 56 N -0.88 -5.16 -0.18 3.54 3.00 -1.16 -0.97 117.38 115.57 1b2u n GLN 56 Ca 0.08 0.58 -0.01 0.00 -0.01 0.00 0.00 57.00 57.64 1b2u n GLN 56 Cb 0.53 -5.35 0.09 0.00 0.00 0.00 0.00 30.24 25.51 1b2u n GLN 56 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.06 177.41 1b2u h PHE 57 N -2.00 0.32 -0.69 1.08 3.57 -1.70 -1.42 116.94 116.10 1b2u h PHE 57 Ca -0.59 0.03 0.01 0.00 3.53 0.00 0.00 57.97 60.95 1b2u h PHE 57 Cb 1.37 -0.06 -0.04 0.00 2.79 0.00 0.00 35.95 40.02 1b2u h PHE 57 CO 0.54 0.07 0.45 0.93 -2.23 0.00 0.00 178.31 178.08 1b2u h GLU 58 N 0.35 0.88 -0.82 1.11 4.39 -1.89 -2.28 114.58 116.33 1b2u h GLU 58 Ca 0.28 -0.05 -0.03 0.00 0.34 0.00 0.00 59.36 59.90 1b2u h GLU 58 Cb 0.35 -0.20 -0.04 0.00 -0.10 0.00 0.00 28.75 28.76 1b2u h GLU 58 CO -0.30 0.58 0.41 1.96 -1.16 0.00 0.00 179.01 180.50 1b2u h GLN 59 N 0.91 1.17 0.00 2.33 4.20 -1.70 -2.01 115.11 120.01 1b2u h GLN 59 Ca 0.26 -0.16 0.00 0.00 0.06 0.00 0.00 58.65 58.81 1b2u h GLN 59 Cb -0.07 -0.22 0.00 0.00 0.30 0.00 0.00 27.48 27.49 1b2u h GLN 59 CO -0.07 0.88 0.00 0.66 -0.67 0.00 0.00 178.83 179.63 1b2u h SER 60 N 1.16 0.00 0.72 1.46 4.64 -0.74 -2.25 113.55 118.54 1b2u h SER 60 Ca 0.28 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.45 1b2u h SER 60 Cb 0.09 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.16 1b2u h SER 60 CO -0.04 0.00 -0.72 0.11 -0.87 0.00 0.00 176.83 175.31 1b2u h LYS 61 N 0.00 0.00 -0.22 4.77 1.57 -0.87 -3.29 116.57 118.54 1b2u h LYS 61 Ca 0.00 -0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.77 1b2u h LYS 61 Cb 0.25 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.55 1b2u h LYS 61 CO 0.00 0.72 0.10 1.96 -0.57 0.00 0.00 179.45 181.66 1b2u h GLN 62 N 0.00 0.32 -0.63 3.15 4.20 -1.41 -3.08 115.11 117.67 1b2u h GLN 62 Ca -0.01 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.65 1b2u h GLN 62 Cb 1.28 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 29.00 1b2u h GLN 62 CO 0.09 0.36 0.00 1.28 -0.67 0.00 0.00 178.83 179.90 1b2u n LEU 63 N -4.82 5.18 -0.06 1.46 4.77 -1.26 -4.13 117.00 118.14 1b2u n LEU 63 Ca -0.03 -2.62 0.01 0.00 -0.03 0.00 0.00 56.01 53.33 1b2u n LEU 63 Cb 0.11 -0.63 0.01 0.00 -2.33 0.00 0.00 43.42 40.58 1b2u n LEU 63 CO 0.35 0.73 0.34 0.35 -1.33 0.00 0.00 177.39 177.83 1b2u n THR 64 N 0.93 0.27 0.00 -5.08 -2.24 -1.17 -3.32 114.28 103.66 1b2u n THR 64 Ca 0.27 -0.63 0.00 0.00 -2.27 0.00 0.00 64.05 61.41 1b2u n THR 64 Cb 1.02 0.89 0.00 0.00 -2.10 0.00 0.00 70.33 70.14 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 -0.04 0.00 0.00 -0.78 1.02 -1.18 0.00 120.64 119.66 1b2u n GLU 65 Ca 0.01 0.00 0.14 0.00 -0.02 0.00 0.00 57.16 57.29 1b2u n GLU 65 Cb 0.10 0.00 0.64 0.00 -0.02 0.00 0.00 31.44 32.16 1b2u n GLU 65 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 1b2u n ASN 66 N 7.95 0.44 -0.05 1.62 5.15 -1.26 -4.47 115.26 124.64 1b2u n ASN 66 Ca 0.00 -0.61 -0.08 0.00 -0.60 0.00 0.00 54.58 53.30 1b2u n ASN 66 Cb 0.00 -0.08 -0.01 0.00 -0.53 0.00 0.00 39.78 39.15 1b2u n ASN 66 CO 0.00 0.00 0.00 1.23 1.40 0.00 0.00 177.26 179.89 1b2u h GLY 67 N 4.97 -0.05 0.76 8.20 0.00 -0.76 -2.36 103.07 113.83 1b2u h GLY 67 Ca 0.00 0.24 0.03 0.00 0.00 0.00 0.00 47.33 47.60 1b2u h GLY 67 CO 0.00 -0.18 0.10 0.00 0.00 0.00 0.00 176.54 176.46 1b2u h ALA 68 N 0.94 0.33 -0.46 3.60 0.00 -1.78 -1.47 119.26 120.42 1b2u h ALA 68 Ca 0.14 0.03 -0.07 0.00 0.00 0.00 0.00 54.91 55.01 1b2u h ALA 68 Cb 0.40 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 1b2u h ALA 68 CO -0.36 -0.30 -0.01 1.49 0.00 0.00 0.00 179.25 180.07 1b2u h GLU 69 N 0.23 0.76 -0.70 0.00 4.57 -1.86 -0.33 114.58 117.26 1b2u h GLU 69 Ca 0.13 -0.21 -0.07 0.00 -1.18 0.00 0.00 59.36 58.03 1b2u h GLU 69 Cb 0.10 -0.09 -0.03 0.00 -0.16 0.00 0.00 28.75 28.57 1b2u h GLU 69 CO -0.13 0.78 0.15 0.77 -1.18 0.00 0.00 179.01 179.40 1b2u h SER 70 N 0.71 1.07 -0.03 1.04 0.02 -0.98 -1.03 113.55 114.36 1b2u h SER 70 Ca 0.14 -0.24 -0.01 0.00 -0.84 0.00 0.00 61.79 60.85 1b2u h SER 70 Cb 0.45 -0.28 -0.00 0.00 0.14 0.00 0.00 62.40 62.71 1b2u h SER 70 CO 0.02 1.03 -0.00 0.58 -1.14 0.00 0.00 176.83 177.32 1b2u h VAL 71 N 1.06 1.26 -0.54 2.27 2.07 -1.10 -2.05 116.25 119.23 1b2u h VAL 71 Ca 0.22 -0.80 0.06 0.00 0.82 0.00 0.00 66.70 67.00 1b2u h VAL 71 Cb 0.39 1.74 -0.05 0.00 -1.52 0.00 0.00 31.29 31.85 1b2u h VAL 71 CO 0.01 0.21 0.24 0.25 0.02 0.00 0.00 177.57 178.30 1b2u h LEU 72 N -0.26 0.31 -0.65 2.57 5.85 -0.87 -2.33 115.31 119.93 1b2u h LEU 72 Ca 0.01 0.05 0.10 0.00 0.84 0.00 0.00 57.88 58.87 1b2u h LEU 72 Cb 0.35 -0.00 -0.07 0.00 0.37 0.00 0.00 40.66 41.30 1b2u h LEU 72 CO 0.00 0.21 0.27 -0.61 -0.34 0.00 0.00 178.44 177.97 1b2u h GLN 73 N 0.46 0.45 -0.58 1.25 5.75 -0.96 -1.12 115.11 120.35 1b2u h GLN 73 Ca 0.25 -0.03 0.03 0.00 -0.15 0.00 0.00 58.65 58.75 1b2u h GLN 73 Cb 0.22 -0.10 -0.04 0.00 1.07 0.00 0.00 27.48 28.63 1b2u h GLN 73 CO -0.21 0.30 0.35 0.28 -2.65 0.00 0.00 178.83 176.90 1b2u h VAL 74 N 0.46 1.06 -0.25 2.39 2.07 -0.86 0.07 116.25 121.20 1b2u h VAL 74 Ca 0.33 -0.24 -0.09 0.00 0.82 0.00 0.00 66.70 67.52 1b2u h VAL 74 Cb 0.39 0.31 -0.01 0.00 -1.52 0.00 0.00 31.29 30.45 1b2u h VAL 74 CO -0.30 0.13 -0.22 -0.26 0.02 0.00 0.00 177.57 176.94 1b2u h PHE 75 N 0.70 0.51 -0.59 1.57 -1.00 -0.93 -1.33 116.94 115.86 1b2u h PHE 75 Ca 0.24 -0.10 -0.09 0.00 2.81 0.00 0.00 57.97 60.83 1b2u h PHE 75 Cb 0.03 -0.13 -0.02 0.00 3.61 0.00 0.00 35.95 39.44 1b2u h PHE 75 CO -0.06 0.65 0.04 0.00 -1.61 0.00 0.00 178.31 177.33 1b2u h ARG 76 N 0.41 1.02 -0.29 1.51 3.08 -0.60 -0.35 114.38 119.17 1b2u h ARG 76 Ca 0.07 -0.31 -0.07 0.00 0.07 0.00 0.00 59.98 59.74 1b2u h ARG 76 Cb 0.61 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.54 1b2u h ARG 76 CO 0.04 0.99 -0.12 0.93 -1.07 0.00 0.00 179.97 180.74 1b2u h GLU 77 N 0.92 0.49 -0.32 0.04 5.08 -0.80 0.14 114.58 120.13 1b2u h GLU 77 Ca 0.17 -0.14 -0.07 0.00 -1.00 0.00 0.00 59.36 58.32 1b2u h GLU 77 Cb 0.51 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.69 1b2u h GLU 77 CO 0.02 0.61 -0.09 0.00 -1.00 0.00 0.00 179.01 178.55 1b2u h ALA 78 N 1.43 0.44 -0.29 3.43 0.00 -0.86 -1.57 119.26 121.83 1b2u h ALA 78 Ca 0.08 -0.30 -0.10 0.00 0.00 0.00 0.00 54.91 54.60 1b2u h ALA 78 Cb 0.48 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1b2u h ALA 78 CO 0.03 0.29 -0.23 -0.22 0.00 0.00 0.00 179.25 179.11 1b2u h LYS 79 N 0.39 0.56 0.00 0.00 3.64 -0.80 -2.21 116.57 118.15 1b2u h LYS 79 Ca 0.08 -0.21 -0.02 0.00 -1.27 0.00 0.00 60.65 59.23 1b2u h LYS 79 Cb 0.59 -0.03 -0.00 0.00 -0.41 0.00 0.00 32.23 32.38 1b2u h LYS 79 CO 0.03 0.75 -0.07 0.00 -2.27 0.00 0.00 179.45 177.89 1b2u h ALA 80 N 1.26 1.85 -0.41 5.00 0.00 0.23 -1.77 119.26 125.42 1b2u h ALA 80 Ca 0.07 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1b2u h ALA 80 Cb 0.67 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.45 1b2u h ALA 80 CO 0.05 0.09 0.00 0.39 0.00 0.00 0.00 179.25 179.78 1b2u n GLU 81 N -4.41 2.89 0.00 0.00 1.02 -0.83 -4.92 120.64 114.39 1b2u n GLU 81 Ca -0.03 -1.88 0.00 0.00 -0.02 0.00 0.00 57.16 55.23 1b2u n GLU 81 Cb 0.15 -1.72 0.00 0.00 -0.02 0.00 0.00 31.44 29.85 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 0.77 2.07 3.74 0.62 0.00 -0.66 -5.07 105.19 106.65 1b2u n GLY 82 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 1b2u n GLY 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1b2u s ASP 84 N 0.55 6.81 -0.07 0.00 -1.08 -1.26 -4.24 116.67 117.38 1b2u s ASP 84 Ca 0.65 -2.35 0.04 0.00 -0.52 0.00 0.00 52.55 50.37 1b2u s ASP 84 Cb -0.51 -2.56 0.00 0.00 -1.46 0.00 0.00 42.92 38.40 1b2u s ASP 84 CO 0.47 -1.17 -0.18 -0.63 0.52 0.00 0.00 175.17 174.18 1b2u s ILE 85 N 4.03 1.58 -0.22 4.11 1.01 -1.26 -1.59 121.20 128.86 1b2u s ILE 85 Ca 0.51 -0.76 -0.04 0.00 0.00 0.00 0.00 60.65 60.36 1b2u s ILE 85 Cb 0.03 -1.38 -0.01 0.00 0.01 0.00 0.00 42.46 41.10 1b2u s ILE 85 CO 0.04 0.45 -0.03 -0.89 0.00 0.00 0.00 174.94 174.51 1b2u s THR 86 N 0.34 3.50 -0.22 2.92 2.01 -0.35 -4.95 115.64 118.90 1b2u s THR 86 Ca -0.13 -0.45 -0.04 0.00 0.31 0.00 0.00 61.69 61.38 1b2u s THR 86 Cb -0.15 -2.60 -0.01 0.00 0.01 0.00 0.00 72.50 69.75 1b2u s THR 86 CO 0.05 0.42 -0.02 -0.63 -0.69 0.00 0.00 174.62 173.75 1b2u s ILE 87 N 1.42 3.61 -0.37 1.82 1.01 -1.26 0.05 121.20 127.47 1b2u s ILE 87 Ca 0.05 -0.42 -0.08 0.00 0.00 0.00 0.00 60.65 60.21 1b2u s ILE 87 Cb -0.14 -2.64 0.05 0.00 0.01 0.00 0.00 42.46 39.74 1b2u s ILE 87 CO -0.02 0.42 0.17 -0.63 0.00 0.00 0.00 174.94 174.88 1b2u s ILE 88 N 1.35 3.97 -0.49 2.92 1.01 0.14 -5.00 121.20 125.10 1b2u s ILE 88 Ca 0.04 -1.25 -0.16 0.00 0.00 0.00 0.00 60.65 59.29 1b2u s ILE 88 Cb -0.14 -3.33 0.08 0.00 0.01 0.00 0.00 42.46 39.08 1b2u s ILE 88 CO -0.01 -0.32 0.44 -0.76 0.00 0.00 0.00 174.94 174.29 1b2u s LEU 89 N 1.41 5.68 0.00 2.97 1.43 -1.26 0.86 118.68 129.77 1b2u s LEU 89 Ca 0.01 -1.39 0.00 0.00 -1.03 0.00 0.00 54.13 51.72 1b2u s LEU 89 Cb -0.21 -2.21 0.00 0.00 0.03 0.00 0.00 46.19 43.80 1b2u s LEU 89 CO 0.03 -0.72 0.33 -1.54 0.23 0.00 0.00 176.35 174.68