#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u4a s ASP 15 N 0.00 6.63 -0.04 1.20 -1.08 -1.26 -5.04 116.67 117.07 1u4a s ASP 15 Ca 0.00 0.72 -0.02 0.00 -0.52 0.00 0.00 52.55 52.73 1u4a s ASP 15 Cb 0.00 -2.37 0.03 0.00 -1.46 0.00 0.00 42.92 39.13 1u4a s ASP 15 CO 0.00 -0.45 0.08 -1.00 0.52 0.00 0.00 175.17 174.32 1u4a s HIS 16 N 2.65 -0.02 -0.08 -5.34 3.76 -1.26 -4.60 115.29 110.41 1u4a s HIS 16 Ca 0.29 0.31 -0.29 0.00 -0.15 0.00 0.00 55.06 55.21 1u4a s HIS 16 Cb -0.15 -0.33 -0.02 0.00 1.11 0.00 0.00 32.58 33.20 1u4a s HIS 16 CO 0.09 -0.17 0.99 0.96 -0.85 0.00 0.00 174.74 175.76 1u4a s ILE 17 N 1.76 4.81 -0.80 0.60 -4.36 -0.15 -4.82 121.20 118.23 1u4a s ILE 17 Ca -0.01 2.03 -0.18 0.00 -0.26 0.00 0.00 60.65 62.22 1u4a s ILE 17 Cb -0.12 -4.31 0.14 0.00 1.25 0.00 0.00 42.46 39.42 1u4a s ILE 17 CO -0.04 0.05 0.94 0.20 0.24 0.00 0.00 174.94 176.33 1u4a s ASN 18 N 1.07 6.50 -0.26 4.36 0.01 0.91 -3.09 114.94 124.45 1u4a s ASN 18 Ca 0.49 -1.91 -0.13 0.00 -0.71 0.00 0.00 52.86 50.60 1u4a s ASN 18 Cb -0.19 -2.34 -0.04 0.00 0.41 0.00 0.00 41.25 39.09 1u4a s ASN 18 CO 0.20 -1.02 0.26 -0.76 -1.51 0.00 0.00 177.10 174.27 1u4a s LEU 19 N 2.35 4.07 -0.61 0.60 1.02 -0.74 -2.82 118.68 122.54 1u4a s LEU 19 Ca 0.24 0.18 -0.25 0.00 0.02 0.00 0.00 54.13 54.31 1u4a s LEU 19 Cb -0.12 -2.25 0.04 0.00 0.02 0.00 0.00 46.19 43.88 1u4a s LEU 19 CO -0.04 -0.06 1.05 -0.54 0.02 0.00 0.00 176.35 176.79 1u4a s LYS 20 N 1.59 3.29 -0.44 1.70 3.01 -0.80 -2.61 119.74 125.49 1u4a s LYS 20 Ca 0.11 -0.29 -0.23 0.00 -1.01 0.00 0.00 55.97 54.56 1u4a s LYS 20 Cb -0.15 -4.11 0.02 0.00 -1.01 0.00 0.00 37.83 32.59 1u4a s LYS 20 CO 0.08 -1.71 0.77 0.08 0.51 0.00 0.00 175.35 175.08 1u4a s VAL 21 N 4.49 4.68 -0.27 3.17 1.01 -0.90 -2.80 120.40 129.77 1u4a s VAL 21 Ca 0.32 0.45 -0.00 0.00 0.00 0.00 0.00 61.98 62.74 1u4a s VAL 21 Cb -0.12 -4.30 0.04 0.00 0.00 0.00 0.00 36.38 32.01 1u4a s VAL 21 CO 0.18 -0.67 -0.05 0.00 0.00 0.00 0.00 175.10 174.55 1u4a s ALA 22 N 3.22 2.70 0.29 5.51 0.00 -1.03 -1.72 121.76 130.73 1u4a s ALA 22 Ca 0.29 -1.66 -0.14 0.00 0.00 0.00 0.00 51.96 50.45 1u4a s ALA 22 Cb -0.12 -1.75 -0.09 0.00 0.00 0.00 0.00 23.12 21.16 1u4a s ALA 22 CO 0.22 -1.09 0.69 0.20 0.00 0.00 0.00 175.76 175.78 1u4a s GLY 23 N 1.24 2.34 0.48 0.00 0.00 -0.37 -1.72 107.32 109.28 1u4a s GLY 23 Ca -0.04 -0.03 0.20 0.00 0.00 0.00 0.00 44.72 44.85 1u4a s GLY 23 CO -0.03 0.17 1.98 0.06 0.00 0.00 0.00 173.10 175.27 1u4a h GLN 24 N 2.40 0.20 0.00 2.90 3.07 -1.88 0.34 115.11 122.14 1u4a h GLN 24 Ca -0.48 -0.01 -0.04 0.00 0.09 0.00 0.00 58.65 58.22 1u4a h GLN 24 Cb 1.17 -0.04 -0.01 0.00 0.08 0.00 0.00 27.48 28.68 1u4a h GLN 24 CO 0.66 0.13 -0.17 0.38 0.09 0.00 0.00 178.83 179.92 1u4a h ASP 25 N 0.20 0.00 0.00 0.06 3.04 -1.93 -3.46 116.42 114.33 1u4a h ASP 25 Ca 0.28 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 54.07 1u4a h ASP 25 Cb 0.84 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 39.13 1u4a h ASP 25 CO -0.05 0.17 0.00 0.61 -2.04 0.00 0.00 179.24 177.93 1u4a n GLY 26 N -0.88 0.88 2.96 7.15 0.00 0.11 -5.13 105.19 110.27 1u4a n GLY 26 Ca -0.02 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.70 1u4a n GLY 26 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1u4a s SER 27 N -0.58 3.43 -0.17 1.61 0.01 -1.21 -4.95 113.70 111.83 1u4a s SER 27 Ca 0.00 -0.94 -0.02 0.00 1.31 0.00 0.00 55.95 56.30 1u4a s SER 27 Cb 0.00 -1.15 -0.01 0.00 0.21 0.00 0.00 66.02 65.06 1u4a s SER 27 CO 0.00 -0.18 -0.08 0.68 0.41 0.00 0.00 173.24 174.07 1u4a s VAL 28 N 1.44 3.34 0.22 3.43 -7.23 -1.26 -1.24 120.40 119.11 1u4a s VAL 28 Ca -0.02 -0.54 0.01 0.00 -1.81 0.00 0.00 61.98 59.62 1u4a s VAL 28 Cb -0.17 -2.46 -0.05 0.00 0.56 0.00 0.00 36.38 34.26 1u4a s VAL 28 CO -0.07 0.48 0.07 0.68 -0.31 0.00 0.00 175.10 175.94 1u4a s VAL 29 N 0.83 0.50 -0.40 1.32 -7.23 -0.70 -5.00 120.40 109.72 1u4a s VAL 29 Ca -0.02 -1.99 0.03 0.00 -1.81 0.00 0.00 61.98 58.19 1u4a s VAL 29 Cb -0.15 -2.45 0.11 0.00 0.56 0.00 0.00 36.38 34.46 1u4a s VAL 29 CO 0.01 -0.16 0.14 -1.10 -0.31 0.00 0.00 175.10 173.69 1u4a s GLN 30 N -4.02 1.52 -0.03 4.82 -0.21 -1.26 -2.12 119.66 118.36 1u4a s GLN 30 Ca 0.33 -2.03 -0.16 0.00 0.02 0.00 0.00 55.36 53.53 1u4a s GLN 30 Cb 0.07 -2.99 -0.05 0.00 1.00 0.00 0.00 33.01 31.04 1u4a s GLN 30 CO 0.10 -1.03 0.43 -0.06 -2.12 0.00 0.00 175.29 172.61 1u4a s PHE 31 N 0.55 3.68 -0.21 0.91 0.08 -1.07 -4.95 117.98 116.96 1u4a s PHE 31 Ca 0.14 0.98 0.00 0.00 0.12 0.00 0.00 56.93 58.16 1u4a s PHE 31 Cb -0.22 -2.36 0.05 0.00 -0.57 0.00 0.00 43.02 39.93 1u4a s PHE 31 CO -0.07 0.53 -0.05 0.15 -0.10 0.00 0.00 175.22 175.67 1u4a s LYS 32 N -0.66 1.58 0.40 0.44 1.02 -1.26 -1.80 119.74 119.46 1u4a s LYS 32 Ca 0.24 -0.82 0.05 0.00 0.02 0.00 0.00 55.97 55.46 1u4a s LYS 32 Cb -0.16 -2.40 -0.02 0.00 -0.52 0.00 0.00 37.83 34.72 1u4a s LYS 32 CO 0.13 -0.54 0.17 0.96 -0.92 0.00 0.00 175.35 175.15 1u4a s ILE 33 N 1.48 0.42 0.58 2.17 -4.36 -1.18 -4.86 121.20 115.46 1u4a s ILE 33 Ca -0.03 -2.00 -0.15 0.00 -0.26 0.00 0.00 60.65 58.20 1u4a s ILE 33 Cb -0.18 -2.35 -0.04 0.00 1.25 0.00 0.00 42.46 41.14 1u4a s ILE 33 CO -0.07 0.00 1.04 -1.59 0.24 0.00 0.00 174.94 174.56 1u4a s LYS 34 N -3.63 3.45 -0.34 0.37 -2.85 -1.26 -0.98 119.74 114.49 1u4a s LYS 34 Ca 0.27 1.10 0.03 0.00 -1.00 0.00 0.00 55.97 56.37 1u4a s LYS 34 Cb 0.02 -2.06 0.50 0.00 -2.06 0.00 0.00 37.83 34.24 1u4a s LYS 34 CO 0.18 -0.69 1.70 2.89 0.10 0.00 0.00 175.35 179.52 1u4a n ARG 35 N -2.05 1.95 -2.04 1.78 1.85 -1.26 -4.14 116.66 112.74 1u4a n ARG 35 Ca 0.08 -2.27 -0.00 0.00 -1.00 0.00 0.00 57.85 54.66 1u4a n ARG 35 Cb 0.53 -1.89 0.05 0.00 -1.05 0.00 0.00 32.46 30.10 1u4a n ARG 35 CO 0.00 0.00 0.00 0.72 -0.01 0.00 0.00 177.63 178.34 1u4a n HIS 36 N -0.74 0.80 -3.79 2.89 8.25 -1.26 -4.58 115.22 116.80 1u4a n HIS 36 Ca 0.45 -1.45 -0.13 0.00 -0.26 0.00 0.00 57.72 56.33 1u4a n HIS 36 Cb 1.38 -0.21 -0.12 0.00 1.12 0.00 0.00 29.99 32.15 1u4a n HIS 36 CO 0.00 0.00 0.00 -0.08 0.64 0.00 0.00 176.34 176.90 1u4a s THR 37 N -2.36 -0.01 0.83 1.59 -1.32 -1.26 -5.15 115.64 107.96 1u4a s THR 37 Ca 0.33 0.03 -0.15 0.00 -1.21 0.00 0.00 61.69 60.69 1u4a s THR 37 Cb 0.36 -0.31 0.00 0.00 -1.51 0.00 0.00 72.50 71.04 1u4a s THR 37 CO -0.09 0.01 0.53 -2.65 -2.21 0.00 0.00 174.62 170.22 1u4a n PRO 38 N 3.19 0.05 0.24 7.08 -0.02 -1.26 -4.82 135.00 139.46 1u4a n PRO 38 Ca -0.15 0.07 0.18 0.00 -2.02 0.00 0.00 63.50 61.57 1u4a n PRO 38 Cb 0.57 -1.89 0.82 0.00 -0.02 0.00 0.00 33.50 32.99 1u4a n PRO 38 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 1u4a h LEU 39 N -0.90 0.00 -1.32 2.45 3.38 -1.48 -1.48 115.31 115.96 1u4a h LEU 39 Ca -0.45 0.00 0.19 0.00 0.09 0.00 0.00 57.88 57.71 1u4a h LEU 39 Cb 1.32 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 41.99 1u4a h LEU 39 CO 0.39 0.00 0.60 -1.28 0.09 0.00 0.00 178.44 178.24 1u4a h SER 40 N 0.00 0.57 0.18 -0.43 0.87 -0.51 0.13 113.55 114.35 1u4a h SER 40 Ca 0.07 0.06 0.01 0.00 -1.23 0.00 0.00 61.79 60.69 1u4a h SER 40 Cb 0.73 -0.05 -0.02 0.00 -0.44 0.00 0.00 62.40 62.62 1u4a h SER 40 CO -0.00 0.24 -0.21 0.50 -0.53 0.00 0.00 176.83 176.83 1u4a h LYS 41 N 0.58 -0.41 -0.48 2.24 1.63 -1.55 0.11 116.57 118.68 1u4a h LYS 41 Ca 0.49 0.03 -0.10 0.00 -0.85 0.00 0.00 60.65 60.22 1u4a h LYS 41 Cb 0.99 0.09 -0.02 0.00 -0.60 0.00 0.00 32.23 32.70 1u4a h LYS 41 CO -0.24 -0.28 -0.08 1.25 -3.45 0.00 0.00 179.45 176.66 1u4a h LEU 42 N -0.43 0.91 0.46 5.20 6.46 -1.49 -2.20 115.31 124.23 1u4a h LEU 42 Ca 0.01 -0.35 -0.01 0.00 -0.12 0.00 0.00 57.88 57.41 1u4a h LEU 42 Cb 0.42 -0.25 -0.02 0.00 -0.73 0.00 0.00 40.66 40.08 1u4a h LEU 42 CO -0.07 1.04 -0.42 -0.03 -0.62 0.00 0.00 178.44 178.34 1u4a h MET 43 N 0.76 -0.86 -0.82 1.25 4.05 -0.52 0.77 114.93 119.55 1u4a h MET 43 Ca 0.13 0.06 0.07 0.00 -0.28 0.00 0.00 59.70 59.67 1u4a h MET 43 Cb 0.62 0.19 -0.06 0.00 -0.80 0.00 0.00 31.60 31.56 1u4a h MET 43 CO 0.04 -0.57 0.50 0.87 0.23 0.00 0.00 176.91 177.98 1u4a h LYS 44 N -0.89 0.86 -0.48 0.39 1.57 -0.82 0.80 116.57 118.01 1u4a h LYS 44 Ca -0.05 -0.05 -0.02 0.00 -1.87 0.00 0.00 60.65 58.66 1u4a h LYS 44 Cb 0.78 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.87 1u4a h LYS 44 CO -0.04 0.57 0.22 0.00 -0.57 0.00 0.00 179.45 179.63 1u4a h ALA 45 N 1.41 1.50 0.03 3.86 0.00 -1.02 0.47 119.26 125.51 1u4a h ALA 45 Ca 0.37 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 1u4a h ALA 45 Cb 0.22 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1u4a h ALA 45 CO -0.19 0.40 -0.02 -0.92 0.00 0.00 0.00 179.25 178.52 1u4a h TYR 46 N 0.67 -0.04 -0.88 0.00 3.20 0.40 -2.33 116.97 117.99 1u4a h TYR 46 Ca 0.17 -0.00 -0.01 0.00 3.14 0.00 0.00 58.73 62.03 1u4a h TYR 46 Cb 0.08 0.01 -0.04 0.00 1.54 0.00 0.00 36.73 38.32 1u4a h TYR 46 CO 0.01 0.65 0.52 0.66 -1.64 0.00 0.00 178.16 178.36 1u4a h SER 47 N -0.90 1.06 -0.39 -2.11 4.64 -0.85 0.34 113.55 115.34 1u4a h SER 47 Ca -0.00 -0.07 -0.14 0.00 -0.47 0.00 0.00 61.79 61.11 1u4a h SER 47 Cb 0.71 -0.27 -0.01 0.00 -0.31 0.00 0.00 62.40 62.52 1u4a h SER 47 CO 0.01 0.82 -0.29 -0.08 -0.87 0.00 0.00 176.83 176.41 1u4a h GLU 48 N 1.21 0.88 -0.19 4.77 4.81 -1.02 0.59 114.58 125.63 1u4a h GLU 48 Ca 0.31 -0.43 -0.20 0.00 -0.13 0.00 0.00 59.36 58.92 1u4a h GLU 48 Cb -0.04 -0.00 0.01 0.00 0.63 0.00 0.00 28.75 29.34 1u4a h GLU 48 CO -0.06 1.08 -0.65 0.00 -0.73 0.00 0.00 179.01 178.65 1u4a h ARG 49 N 0.69 0.78 0.11 1.92 3.08 -1.05 -3.37 114.38 116.54 1u4a h ARG 49 Ca 0.07 -0.58 -0.01 0.00 0.07 0.00 0.00 59.98 59.54 1u4a h ARG 49 Cb 0.87 0.10 0.00 0.00 0.08 0.00 0.00 29.97 31.02 1u4a h ARG 49 CO 0.08 1.20 -0.05 0.37 -1.07 0.00 0.00 179.97 180.49 1u4a h GLN 50 N 0.51 -0.15 0.00 0.04 5.75 -0.34 -3.49 115.11 117.44 1u4a h GLN 50 Ca -0.03 0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.48 1u4a h GLN 50 Cb 1.28 0.03 0.00 0.00 1.07 0.00 0.00 27.48 29.86 1u4a h GLN 50 CO 0.14 -0.10 0.00 0.41 -2.65 0.00 0.00 178.83 176.63 1u4a n GLY 51 N 0.92 0.00 0.00 2.39 0.00 -0.01 -5.08 105.19 103.42 1u4a n GLY 51 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.00 1u4a n GLY 51 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1u4a n LEU 52 N 0.00 0.00 -4.43 0.99 4.77 -0.03 -5.05 117.00 113.25 1u4a n LEU 52 Ca 0.00 0.00 -0.21 0.00 -0.03 0.00 0.00 56.01 55.77 1u4a n LEU 52 Cb 0.00 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 40.99 1u4a n LEU 52 CO 0.00 0.00 -0.39 -0.55 -1.33 0.00 0.00 177.39 175.12 1u4a s SER 53 N 1.00 2.89 -0.36 -1.43 0.15 -1.26 -4.68 113.70 110.00 1u4a s SER 53 Ca 0.00 -1.15 0.06 0.00 0.70 0.00 0.00 55.95 55.55 1u4a s SER 53 Cb 0.00 -0.19 0.63 0.00 -1.71 0.00 0.00 66.02 64.75 1u4a s SER 53 CO 0.00 -0.27 1.78 0.23 1.20 0.00 0.00 173.24 176.18 1u4a n MET 54 N -0.57 2.65 0.00 5.44 0.00 -1.26 -4.06 117.12 119.33 1u4a n MET 54 Ca -0.06 -2.74 0.00 0.00 0.00 0.00 0.00 57.70 54.90 1u4a n MET 54 Cb 0.63 -2.09 0.00 0.00 0.00 0.00 0.00 33.22 31.76 1u4a n MET 54 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 175.97 176.51 1u4a n ARG 55 N -0.64 0.88 -2.76 0.03 1.74 -1.26 -4.93 116.66 109.72 1u4a n ARG 55 Ca 0.48 -0.76 -0.05 0.00 -0.77 0.00 0.00 57.85 56.74 1u4a n ARG 55 Cb 1.46 -0.69 0.02 0.00 -1.02 0.00 0.00 32.46 32.24 1u4a n ARG 55 CO 0.00 0.00 0.00 0.94 -1.52 0.00 0.00 177.63 177.05 1u4a n GLN 56 N -0.16 0.57 -3.95 5.56 7.27 -1.26 -5.15 117.38 120.27 1u4a n GLN 56 Ca 0.00 -1.94 -0.08 0.00 0.07 0.00 0.00 57.00 55.05 1u4a n GLN 56 Cb 0.37 -1.42 -0.09 0.00 2.41 0.00 0.00 30.24 31.51 1u4a n GLN 56 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 1u4a s ILE 57 N 0.83 0.16 -0.06 1.69 -1.09 -1.26 -4.71 121.20 116.76 1u4a s ILE 57 Ca 0.30 -1.34 -0.02 0.00 -2.23 0.00 0.00 60.65 57.36 1u4a s ILE 57 Cb 0.05 -1.24 0.04 0.00 -1.58 0.00 0.00 42.46 39.73 1u4a s ILE 57 CO -0.09 -0.74 0.11 -0.60 -1.23 0.00 0.00 174.94 172.39 1u4a s ARG 58 N -3.43 0.01 -0.12 2.79 6.06 -0.59 -4.94 118.95 118.73 1u4a s ARG 58 Ca 0.02 0.43 -0.03 0.00 -2.50 0.00 0.00 55.73 53.65 1u4a s ARG 58 Cb 0.04 -0.31 -0.03 0.00 0.06 0.00 0.00 34.95 34.70 1u4a s ARG 58 CO -0.08 -0.27 -0.00 0.12 -2.50 0.00 0.00 175.30 172.57 1u4a s PHE 59 N 1.87 3.13 -0.00 5.12 5.36 -1.24 0.22 117.98 132.45 1u4a s PHE 59 Ca -0.01 0.05 0.02 0.00 -0.96 0.00 0.00 56.93 56.03 1u4a s PHE 59 Cb -0.12 -1.87 -0.01 0.00 -0.34 0.00 0.00 43.02 40.69 1u4a s PHE 59 CO -0.05 0.29 -0.06 1.03 -1.46 0.00 0.00 175.22 174.98 1u4a s ARG 60 N -0.39 0.49 -0.33 10.12 0.52 -0.90 -0.93 118.95 127.52 1u4a s ARG 60 Ca 0.07 -0.23 0.04 0.00 -0.52 0.00 0.00 55.73 55.09 1u4a s ARG 60 Cb -0.12 -0.46 0.09 0.00 0.52 0.00 0.00 34.95 34.98 1u4a s ARG 60 CO 0.02 0.13 0.03 0.12 0.02 0.00 0.00 175.30 175.61 1u4a s PHE 61 N -0.18 3.65 -1.47 -0.53 2.19 -0.25 -0.53 117.98 120.87 1u4a s PHE 61 Ca 0.02 -2.87 -0.06 0.00 0.33 0.00 0.00 56.93 54.35 1u4a s PHE 61 Cb -0.03 -2.75 0.02 0.00 -1.31 0.00 0.00 43.02 38.96 1u4a s PHE 61 CO -0.00 -0.94 0.52 -0.25 1.83 0.00 0.00 175.22 176.38 1u4a n ASP 62 N 4.29 -5.33 0.00 6.13 8.00 -1.26 -1.35 116.55 127.04 1u4a n ASP 62 Ca 0.01 -0.28 0.00 0.00 0.71 0.00 0.00 54.79 55.23 1u4a n ASP 62 Cb 0.42 -4.34 0.00 0.00 -0.02 0.00 0.00 41.12 37.18 1u4a n ASP 62 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1u4a n GLY 63 N -1.37 2.84 3.62 0.44 0.00 -1.26 -5.04 105.19 104.43 1u4a n GLY 63 Ca -0.09 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.50 1u4a n GLY 63 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1u4a s GLN 64 N -0.18 3.65 -0.19 1.61 1.11 -0.46 -4.96 119.66 120.24 1u4a s GLN 64 Ca 0.00 1.64 -0.29 0.00 0.01 0.00 0.00 55.36 56.72 1u4a s GLN 64 Cb 0.00 -4.10 -0.01 0.00 -1.01 0.00 0.00 33.01 27.89 1u4a s GLN 64 CO 0.00 -1.47 1.28 -1.25 0.01 0.00 0.00 175.29 173.86 1u4a s PRO 65 N 5.01 4.16 0.42 2.91 0.04 -1.26 -1.09 135.00 145.19 1u4a s PRO 65 Ca 0.75 1.59 0.04 0.00 0.04 0.00 0.00 61.00 63.42 1u4a s PRO 65 Cb -0.25 -3.80 -0.04 0.00 0.04 0.00 0.00 34.50 30.45 1u4a s PRO 65 CO 0.31 -0.81 0.05 0.96 0.04 0.00 0.00 177.00 177.56 1u4a s ILE 66 N 3.72 1.22 0.53 0.56 -4.36 -0.11 -5.01 121.20 117.76 1u4a s ILE 66 Ca 0.56 -2.00 0.04 0.00 -0.26 0.00 0.00 60.65 58.99 1u4a s ILE 66 Cb -0.21 -2.55 0.02 0.00 1.25 0.00 0.00 42.46 40.97 1u4a s ILE 66 CO 0.17 0.00 0.28 0.20 0.24 0.00 0.00 174.94 175.83 1u4a s ASN 67 N -3.68 4.49 -0.03 4.36 0.01 -1.26 -3.62 114.94 115.20 1u4a s ASN 67 Ca 0.24 -1.35 0.04 0.00 -0.71 0.00 0.00 52.86 51.08 1u4a s ASN 67 Cb 0.05 0.40 0.16 0.00 0.41 0.00 0.00 41.25 42.28 1u4a s ASN 67 CO 0.12 -1.01 0.88 -1.84 -1.51 0.00 0.00 177.10 173.74 1u4a n GLU 68 N -1.61 1.68 -0.13 -0.60 0.00 -1.26 -3.33 120.64 115.40 1u4a n GLU 68 Ca -0.06 -0.64 0.04 0.00 0.00 0.00 0.00 57.16 56.49 1u4a n GLU 68 Cb 0.65 -1.49 0.05 0.00 0.00 0.00 0.00 31.44 30.66 1u4a n GLU 68 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.13 177.38 1u4a n THR 69 N 0.08 0.97 -2.29 3.84 -2.24 -1.26 0.25 114.28 113.63 1u4a n THR 69 Ca 0.06 -1.11 -0.43 0.00 -2.27 0.00 0.00 64.05 60.30 1u4a n THR 69 Cb 0.35 0.30 -0.02 0.00 -2.10 0.00 0.00 70.33 68.86 1u4a n THR 69 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1u4a s ASP 70 N -1.54 6.75 -0.11 3.42 1.11 -1.21 -4.66 116.67 120.43 1u4a s ASP 70 Ca 0.12 1.70 -0.06 0.00 0.18 0.00 0.00 52.55 54.49 1u4a s ASP 70 Cb 0.10 -2.54 -0.05 0.00 1.07 0.00 0.00 42.92 41.51 1u4a s ASP 70 CO 0.01 -0.93 -0.14 0.41 1.18 0.00 0.00 175.17 175.70 1u4a n THR 71 N 5.71 0.65 0.04 -1.27 -1.04 -1.26 -1.69 114.28 115.42 1u4a n THR 71 Ca 0.15 -0.13 -0.14 0.00 -2.04 0.00 0.00 64.05 61.89 1u4a n THR 71 Cb 0.45 -1.66 -0.08 0.00 -1.82 0.00 0.00 70.33 67.21 1u4a n THR 71 CO 0.00 0.00 0.00 -0.65 -0.64 0.00 0.00 175.07 173.78 1u4a h PRO 72 N -0.40 -0.58 -0.55 -2.82 0.11 -1.99 0.28 132.00 126.06 1u4a h PRO 72 Ca -0.27 0.04 -0.07 0.00 0.11 0.00 0.00 66.00 65.80 1u4a h PRO 72 Cb 1.21 0.13 -0.02 0.00 0.11 0.00 0.00 31.00 32.43 1u4a h PRO 72 CO -0.16 -0.39 0.04 0.00 -0.21 0.00 0.00 178.00 177.28 1u4a h ALA 73 N -0.17 1.05 -0.63 -0.75 0.00 -1.98 -0.03 119.26 116.75 1u4a h ALA 73 Ca 0.04 -0.26 0.09 0.00 0.00 0.00 0.00 54.91 54.78 1u4a h ALA 73 Cb 0.68 -0.21 -0.07 0.00 0.00 0.00 0.00 17.79 18.19 1u4a h ALA 73 CO -0.36 0.60 0.27 0.37 0.00 0.00 0.00 179.25 180.13 1u4a h GLN 74 N 0.84 0.46 0.01 0.00 -0.00 -1.52 -1.24 115.11 113.66 1u4a h GLN 74 Ca 0.17 -0.03 -0.19 0.00 -0.00 0.00 0.00 58.65 58.60 1u4a h GLN 74 Cb 0.44 -0.10 -0.02 0.00 0.00 0.00 0.00 27.48 27.80 1u4a h GLN 74 CO 0.02 0.30 -0.87 1.25 0.00 0.00 0.00 178.83 179.53 1u4a h LEU 75 N 0.47 0.18 -2.09 -2.39 6.46 -0.18 -3.15 115.31 114.61 1u4a h LEU 75 Ca 0.31 -0.15 0.09 0.00 -0.12 0.00 0.00 57.88 58.01 1u4a h LEU 75 Cb 0.35 -0.05 -0.01 0.00 -0.73 0.00 0.00 40.66 40.22 1u4a h LEU 75 CO -0.28 0.96 0.25 -0.08 -0.62 0.00 0.00 178.44 178.67 1u4a h GLU 76 N 0.07 0.00 -7.14 1.25 4.81 0.19 -3.43 114.58 110.34 1u4a h GLU 76 Ca -0.03 0.00 -0.44 0.00 -0.13 0.00 0.00 59.36 58.75 1u4a h GLU 76 Cb 1.50 0.00 0.22 0.00 0.63 0.00 0.00 28.75 31.10 1u4a h GLU 76 CO 0.13 0.00 0.01 -1.64 -0.73 0.00 0.00 179.01 176.78 1u4a s MET 77 N -4.85 -0.94 0.11 1.92 -1.94 -0.92 -5.02 119.30 107.66 1u4a s MET 77 Ca -0.05 0.93 0.00 0.00 -1.71 0.00 0.00 55.69 54.86 1u4a s MET 77 Cb 0.17 -1.54 0.00 0.00 2.01 0.00 0.00 34.83 35.47 1u4a s MET 77 CO 0.64 -3.77 0.00 -0.85 -0.01 0.00 0.00 175.02 171.03 1u4a n GLU 78 N -4.96 0.00 0.21 2.03 0.28 -1.26 -5.08 120.64 111.86 1u4a n GLU 78 Ca 0.03 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.03 1u4a n GLU 78 Cb 0.54 -0.32 0.00 0.00 1.43 0.00 0.00 31.44 33.09 1u4a n GLU 78 CO 0.00 0.00 0.00 -0.25 -0.16 0.00 0.00 177.13 176.72 1u4a n ASP 79 N -3.30 -3.36 -4.55 -1.84 8.00 -1.26 -4.61 116.55 105.63 1u4a n ASP 79 Ca 0.00 0.79 -0.43 0.00 0.71 0.00 0.00 54.79 55.87 1u4a n ASP 79 Cb 0.00 3.18 -0.06 0.00 -0.02 0.00 0.00 41.12 44.22 1u4a n ASP 79 CO 0.00 0.00 0.00 -0.70 -0.39 0.00 0.00 177.20 176.11 1u4a s GLU 80 N -1.90 3.51 0.01 -1.24 2.12 -1.26 -0.06 118.70 119.88 1u4a s GLU 80 Ca 0.00 -0.01 -0.00 0.00 0.36 0.00 0.00 54.97 55.32 1u4a s GLU 80 Cb 0.00 -3.89 -0.01 0.00 0.26 0.00 0.00 34.13 30.49 1u4a s GLU 80 CO 0.00 -0.99 -0.02 -0.51 -0.54 0.00 0.00 175.26 173.20 1u4a s ASP 81 N 2.01 0.16 -0.05 -1.70 1.01 -1.13 -5.04 116.67 111.92 1u4a s ASP 81 Ca 0.29 -0.33 0.05 0.00 0.71 0.00 0.00 52.55 53.27 1u4a s ASP 81 Cb -0.13 0.07 -0.02 0.00 1.01 0.00 0.00 42.92 43.85 1u4a s ASP 81 CO 0.20 -0.20 -0.19 0.42 0.21 0.00 0.00 175.17 175.60 1u4a s THR 82 N -0.98 2.61 0.10 -1.27 -4.23 -1.26 -1.91 115.64 108.70 1u4a s THR 82 Ca -0.11 -0.88 -0.15 0.00 -1.18 0.00 0.00 61.69 59.37 1u4a s THR 82 Cb -0.07 -1.99 0.03 0.00 1.34 0.00 0.00 72.50 71.81 1u4a s THR 82 CO -0.01 0.58 0.36 0.27 -0.54 0.00 0.00 174.62 175.29 1u4a s ILE 83 N -0.47 0.08 -0.10 2.99 -4.36 -1.12 -4.18 121.20 114.04 1u4a s ILE 83 Ca 0.06 -0.65 -0.01 0.00 -0.26 0.00 0.00 60.65 59.79 1u4a s ILE 83 Cb -0.12 -1.14 0.03 0.00 1.25 0.00 0.00 42.46 42.48 1u4a s ILE 83 CO 0.01 -0.36 -0.05 -1.81 0.24 0.00 0.00 174.94 172.97 1u4a s ASP 84 N -2.62 2.02 -0.23 4.36 1.01 0.31 -2.48 116.67 119.05 1u4a s ASP 84 Ca 0.01 -0.24 -0.24 0.00 0.71 0.00 0.00 52.55 52.79 1u4a s ASP 84 Cb 0.02 -0.73 -0.01 0.00 1.01 0.00 0.00 42.92 43.20 1u4a s ASP 84 CO -0.10 -0.14 0.79 0.54 0.21 0.00 0.00 175.17 176.48 1u4a s VAL 85 N 1.78 4.87 0.23 -1.27 0.11 -0.70 -2.13 120.40 123.30 1u4a s VAL 85 Ca 0.05 1.50 0.07 0.00 -2.93 0.00 0.00 61.98 60.68 1u4a s VAL 85 Cb -0.12 -4.09 -0.04 0.00 -1.53 0.00 0.00 36.38 30.60 1u4a s VAL 85 CO -0.07 -0.03 0.11 -0.36 -3.33 0.00 0.00 175.10 171.42 1u4a s PHE 86 N 2.60 2.99 0.41 1.54 0.40 0.13 -2.86 117.98 123.19 1u4a s PHE 86 Ca 0.34 -0.12 0.08 0.00 -0.60 0.00 0.00 56.93 56.62 1u4a s PHE 86 Cb -0.16 -1.37 -0.02 0.00 0.51 0.00 0.00 43.02 41.99 1u4a s PHE 86 CO 0.09 0.54 0.40 -0.65 0.70 0.00 0.00 175.22 176.30 1u4a s GLN 87 N -3.55 2.61 -0.42 0.44 1.11 -1.26 -1.54 119.66 117.05 1u4a s GLN 87 Ca 0.31 -1.45 0.02 0.00 0.01 0.00 0.00 55.36 54.25 1u4a s GLN 87 Cb -0.08 -2.46 0.49 0.00 -1.01 0.00 0.00 33.01 29.95 1u4a s GLN 87 CO 0.23 -0.18 1.84 1.04 0.01 0.00 0.00 175.29 178.23 1u4a n GLN 88 N -1.59 2.13 -3.42 2.91 6.02 -1.26 -4.62 117.38 117.55 1u4a n GLN 88 Ca 0.04 -2.52 -0.26 0.00 -0.01 0.00 0.00 57.00 54.24 1u4a n GLN 88 Cb 0.61 -1.99 -0.09 0.00 1.02 0.00 0.00 30.24 29.79 1u4a n GLN 88 CO 0.00 0.00 0.00 0.94 -1.01 0.00 0.00 177.06 176.99 1u4a n GLN 89 N -0.73 0.73 0.09 -1.09 -0.06 -1.26 -4.92 117.38 110.14 1u4a n GLN 89 Ca 0.50 -3.49 0.00 0.00 -2.00 0.00 0.00 57.00 52.00 1u4a n GLN 89 Cb 1.20 -1.70 0.00 0.00 -4.06 0.00 0.00 30.24 25.69 1u4a n GLN 89 CO 0.00 0.00 0.00 2.41 -0.20 0.00 0.00 177.06 179.27 1u4a n THR 90 N 2.21 0.27 0.00 1.69 -1.04 -1.26 -5.10 114.28 111.05 1u4a n THR 90 Ca 0.26 0.09 0.00 0.00 -2.04 0.00 0.00 64.05 62.36 1u4a n THR 90 Cb 0.47 -0.68 0.00 0.00 -1.82 0.00 0.00 70.33 68.29 1u4a n THR 90 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1u4a n GLY 91 N 2.10 1.77 0.00 3.41 0.00 -1.26 -5.26 105.19 105.95 1u4a n GLY 91 Ca 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 45.75 1u4a n GLY 91 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93