#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 1.35 0.07 6.41 1.01 -1.26 -5.19 116.67 119.07 1u4a s ASP 15 Ca 0.00 -1.64 -0.04 0.00 0.71 0.00 0.00 52.55 51.57 1u4a s ASP 15 Cb 0.00 0.49 -0.02 0.00 1.01 0.00 0.00 42.92 44.40 1u4a s ASP 15 CO 0.00 -0.98 0.07 -1.00 0.21 0.00 0.00 175.17 173.47 1u4a s HIS 16 N -3.63 0.40 -0.22 4.23 3.76 -1.26 -4.69 115.29 113.88 1u4a s HIS 16 Ca 0.39 -0.89 -0.06 0.00 -0.15 0.00 0.00 55.06 54.35 1u4a s HIS 16 Cb 0.04 -0.26 -0.02 0.00 1.11 0.00 0.00 32.58 33.44 1u4a s HIS 16 CO 0.22 -0.46 0.02 0.96 -0.85 0.00 0.00 174.74 174.63 1u4a s ILE 17 N -3.91 4.00 -0.68 0.60 -4.36 0.13 -4.83 121.20 112.15 1u4a s ILE 17 Ca 0.08 -0.29 -0.27 0.00 -0.26 0.00 0.00 60.65 59.91 1u4a s ILE 17 Cb 0.07 -2.84 0.03 0.00 1.25 0.00 0.00 42.46 40.97 1u4a s ILE 17 CO -0.09 0.39 1.24 0.20 0.24 0.00 0.00 174.94 176.92 1u4a s ASN 18 N 1.32 6.25 -0.12 4.36 -0.87 0.96 -2.80 114.94 124.04 1u4a s ASN 18 Ca 0.04 -0.29 -0.05 0.00 -1.57 0.00 0.00 52.86 51.00 1u4a s ASN 18 Cb -0.15 -2.55 -0.04 0.00 -0.02 0.00 0.00 41.25 38.49 1u4a s ASN 18 CO 0.01 -1.71 0.07 -0.76 -2.57 0.00 0.00 177.10 172.15 1u4a s LEU 19 N 5.42 3.95 -0.57 0.60 1.02 -1.00 -3.21 118.68 124.88 1u4a s LEU 19 Ca 0.37 0.26 -0.18 0.00 0.02 0.00 0.00 54.13 54.61 1u4a s LEU 19 Cb -0.08 -1.95 0.11 0.00 0.02 0.00 0.00 46.19 44.30 1u4a s LEU 19 CO 0.18 0.35 0.63 -0.54 0.02 0.00 0.00 176.35 177.00 1u4a s LYS 20 N -0.72 3.02 -0.88 1.70 3.01 0.19 -2.50 119.74 123.56 1u4a s LYS 20 Ca 0.12 -1.46 -0.23 0.00 -1.01 0.00 0.00 55.97 53.39 1u4a s LYS 20 Cb -0.12 -4.28 0.07 0.00 -1.01 0.00 0.00 37.83 32.49 1u4a s LYS 20 CO 0.03 -1.47 1.26 0.08 0.51 0.00 0.00 175.35 175.76 1u4a s VAL 21 N 2.30 4.12 -0.20 3.17 1.01 -0.08 -1.84 120.40 128.88 1u4a s VAL 21 Ca 0.08 -0.62 -0.16 0.00 0.00 0.00 0.00 61.98 61.29 1u4a s VAL 21 Cb -0.26 -4.91 -0.04 0.00 0.00 0.00 0.00 36.38 31.17 1u4a s VAL 21 CO 0.05 -1.75 0.39 0.00 0.00 0.00 0.00 175.10 173.79 1u4a s ALA 22 N 4.50 3.56 0.26 5.51 0.00 -0.53 -2.97 121.76 132.09 1u4a s ALA 22 Ca 0.37 -0.54 0.06 0.00 0.00 0.00 0.00 51.96 51.84 1u4a s ALA 22 Cb -0.06 -2.62 -0.03 0.00 0.00 0.00 0.00 23.12 20.42 1u4a s ALA 22 CO -0.01 -0.30 0.34 0.20 0.00 0.00 0.00 175.76 175.99 1u4a s GLY 23 N 1.05 1.36 -0.45 0.00 0.00 -0.00 -1.52 107.32 107.76 1u4a s GLY 23 Ca 0.19 -1.34 -0.02 0.00 0.00 0.00 0.00 44.72 43.55 1u4a s GLY 23 CO 0.08 -1.34 2.22 -0.18 0.00 0.00 0.00 173.10 173.87 1u4a n GLN 24 N -1.39 2.17 -1.75 2.90 7.27 -1.23 -3.99 117.38 121.36 1u4a n GLN 24 Ca -0.07 -2.19 -0.04 0.00 0.07 0.00 0.00 57.00 54.77 1u4a n GLN 24 Cb 0.58 -1.91 0.02 0.00 2.41 0.00 0.00 30.24 31.33 1u4a n GLN 24 CO 0.00 0.00 0.00 -3.47 0.07 0.00 0.00 177.06 173.66 1u4a n ASP 25 N 0.20 -1.07 -2.31 1.69 -0.08 -1.26 -4.99 116.55 108.73 1u4a n ASP 25 Ca 0.42 -2.09 -0.08 0.00 -1.51 0.00 0.00 54.79 51.53 1u4a n ASP 25 Cb 0.57 0.42 0.04 0.00 2.34 0.00 0.00 41.12 44.49 1u4a n ASP 25 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1u4a n GLY 26 N -0.65 -0.06 2.55 0.27 0.00 -1.26 -5.05 105.19 101.00 1u4a n GLY 26 Ca -0.22 0.04 -0.28 0.00 0.00 0.00 0.00 46.02 45.56 1u4a n GLY 26 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1u4a s SER 27 N -3.35 3.23 -0.54 1.61 1.04 -1.26 -5.02 113.70 109.41 1u4a s SER 27 Ca 0.15 -1.38 -0.01 0.00 0.48 0.00 0.00 55.95 55.19 1u4a s SER 27 Cb -0.02 -0.26 0.14 0.00 0.10 0.00 0.00 66.02 65.98 1u4a s SER 27 CO 0.36 -0.41 0.33 0.68 0.98 0.00 0.00 173.24 175.18 1u4a s VAL 28 N 1.96 3.25 0.06 5.02 -7.23 -1.26 -0.82 120.40 121.37 1u4a s VAL 28 Ca 0.11 -2.86 0.09 0.00 -1.81 0.00 0.00 61.98 57.50 1u4a s VAL 28 Cb -0.17 -3.18 -0.03 0.00 0.56 0.00 0.00 36.38 33.56 1u4a s VAL 28 CO -0.30 -0.81 -0.24 -0.69 -0.31 0.00 0.00 175.10 172.75 1u4a s VAL 29 N 0.15 1.98 -0.22 1.32 1.01 -1.16 -5.02 120.40 118.46 1u4a s VAL 29 Ca 0.15 -1.39 0.00 0.00 0.00 0.00 0.00 61.98 60.74 1u4a s VAL 29 Cb -0.22 -1.71 0.03 0.00 0.00 0.00 0.00 36.38 34.47 1u4a s VAL 29 CO -0.03 0.25 -0.14 0.00 0.00 0.00 0.00 175.10 175.18 1u4a s GLN 30 N -1.38 2.84 0.42 2.72 -2.07 -1.26 -0.90 119.66 120.03 1u4a s GLN 30 Ca 0.10 -0.95 0.07 0.00 -1.82 0.00 0.00 55.36 52.76 1u4a s GLN 30 Cb -0.10 -2.77 -0.05 0.00 -1.09 0.00 0.00 33.01 29.01 1u4a s GLN 30 CO 0.03 -0.32 0.16 -0.06 -1.32 0.00 0.00 175.29 173.77 1u4a s PHE 31 N 1.28 2.54 0.13 9.60 0.08 -1.04 -4.97 117.98 125.59 1u4a s PHE 31 Ca 0.01 -0.62 0.06 0.00 0.12 0.00 0.00 56.93 56.51 1u4a s PHE 31 Cb -0.15 -1.93 -0.04 0.00 -0.57 0.00 0.00 43.02 40.33 1u4a s PHE 31 CO -0.09 0.20 -0.02 0.15 -0.10 0.00 0.00 175.22 175.36 1u4a s LYS 32 N -3.89 2.41 -0.07 0.44 1.02 -1.26 -2.37 119.74 116.02 1u4a s LYS 32 Ca 0.39 -0.99 -0.28 0.00 0.02 0.00 0.00 55.97 55.11 1u4a s LYS 32 Cb 0.04 -2.42 0.06 0.00 -0.52 0.00 0.00 37.83 35.00 1u4a s LYS 32 CO 0.21 0.50 0.64 -1.50 -0.92 0.00 0.00 175.35 174.28 1u4a s ILE 33 N -1.47 0.01 0.03 2.17 1.10 -1.12 -4.94 121.20 116.97 1u4a s ILE 33 Ca 0.26 -0.06 -0.07 0.00 -0.51 0.00 0.00 60.65 60.27 1u4a s ILE 33 Cb -0.11 -0.95 -0.05 0.00 0.15 0.00 0.00 42.46 41.51 1u4a s ILE 33 CO 0.18 -0.03 0.30 -1.59 -2.11 0.00 0.00 174.94 171.69 1u4a s LYS 34 N -1.05 3.62 -1.22 3.50 0.00 -1.26 0.20 119.74 123.53 1u4a s LYS 34 Ca -0.10 -0.02 -0.08 0.00 0.00 0.00 0.00 55.97 55.77 1u4a s LYS 34 Cb -0.01 -3.06 -0.09 0.00 0.00 0.00 0.00 37.83 34.67 1u4a s LYS 34 CO 0.08 0.62 3.00 2.89 0.00 0.00 0.00 175.35 181.95 1u4a n ARG 35 N 1.05 3.46 -0.76 1.78 1.85 -1.26 -3.79 116.66 118.98 1u4a n ARG 35 Ca -0.10 -2.16 -0.01 0.00 -1.00 0.00 0.00 57.85 54.58 1u4a n ARG 35 Cb 0.53 -2.60 -0.01 0.00 -1.05 0.00 0.00 32.46 29.33 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 2.99 0.00 -3.54 2.89 8.25 -1.26 -4.94 115.22 119.61 1u4a n HIS 36 Ca 0.68 -0.19 -0.16 0.00 -0.26 0.00 0.00 57.72 57.80 1u4a n HIS 36 Cb 0.38 0.17 -0.06 0.00 1.12 0.00 0.00 29.99 31.60 1u4a n HIS 36 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 1u4a s THR 37 N 0.00 0.00 0.97 1.59 2.01 -1.25 -5.17 115.64 113.79 1u4a s THR 37 Ca 0.05 0.00 -0.13 0.00 0.31 0.00 0.00 61.69 61.92 1u4a s THR 37 Cb 0.06 -1.00 0.07 0.00 0.01 0.00 0.00 72.50 71.64 1u4a s THR 37 CO -0.03 0.00 0.53 -2.65 -0.69 0.00 0.00 174.62 171.79 1u4a n PRO 38 N 1.05 -0.52 0.24 4.92 -0.02 -1.26 -4.85 135.00 134.56 1u4a n PRO 38 Ca -0.16 -0.11 0.16 0.00 -2.02 0.00 0.00 63.50 61.37 1u4a n PRO 38 Cb 0.57 -1.95 0.85 0.00 -0.02 0.00 0.00 33.50 32.95 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 -1.71 0.00 -1.25 2.45 3.38 -1.60 -2.70 115.31 113.87 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 1.29 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 41.95 1u4a h LEU 39 CO 0.36 0.00 0.61 -1.28 0.09 0.00 0.00 178.44 178.22 1u4a h SER 40 N 0.00 0.63 -0.73 -0.43 0.87 -0.90 0.24 113.55 113.23 1u4a h SER 40 Ca 0.00 0.06 0.04 0.00 -1.23 0.00 0.00 61.79 60.66 1u4a h SER 40 Cb 0.06 -0.05 -0.05 0.00 -0.44 0.00 0.00 62.40 61.92 1u4a h SER 40 CO 0.00 0.25 0.45 0.11 -0.53 0.00 0.00 176.83 177.12 1u4a h LYS 41 N 0.63 0.85 -0.05 2.24 1.79 -1.77 0.30 116.57 120.56 1u4a h LYS 41 Ca 0.52 -0.05 -0.06 0.00 -2.18 0.00 0.00 60.65 58.88 1u4a h LYS 41 Cb 0.97 -0.19 0.00 0.00 -1.58 0.00 0.00 32.23 31.43 1u4a h LYS 41 CO -0.27 0.56 -0.18 1.25 -1.08 0.00 0.00 179.45 179.73 1u4a h LEU 42 N 0.88 0.25 -0.56 2.94 5.85 -1.24 -2.75 115.31 120.68 1u4a h LEU 42 Ca 0.30 -0.63 0.01 0.00 0.84 0.00 0.00 57.88 58.40 1u4a h LEU 42 Cb 0.05 -0.07 -0.03 0.00 0.37 0.00 0.00 40.66 40.97 1u4a h LEU 42 CO -0.12 0.84 0.36 -0.03 -0.34 0.00 0.00 178.44 179.15 1u4a h MET 43 N -0.32 0.72 -0.05 1.25 4.05 -0.90 0.20 114.93 119.88 1u4a h MET 43 Ca -0.01 -0.04 0.01 0.00 -0.28 0.00 0.00 59.70 59.37 1u4a h MET 43 Cb 0.82 -0.16 -0.01 0.00 -0.80 0.00 0.00 31.60 31.45 1u4a h MET 43 CO 0.04 0.47 0.01 0.87 0.23 0.00 0.00 176.91 178.54 1u4a h LYS 44 N 0.74 0.04 -0.28 0.39 1.57 -0.47 0.35 116.57 118.91 1u4a h LYS 44 Ca 0.21 -0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.91 1u4a h LYS 44 Cb -0.06 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.23 1u4a h LYS 44 CO -0.06 0.02 -0.18 0.00 -0.57 0.00 0.00 179.45 178.67 1u4a h ALA 45 N 1.04 1.18 0.13 3.86 0.00 -1.25 -1.40 119.26 122.81 1u4a h ALA 45 Ca 0.02 -0.30 -0.01 0.00 0.00 0.00 0.00 54.91 54.62 1u4a h ALA 45 Cb 0.02 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.68 1u4a h ALA 45 CO -0.03 0.52 -0.06 -0.92 0.00 0.00 0.00 179.25 178.77 1u4a h TYR 46 N 0.45 -0.16 -0.63 0.00 3.20 -0.23 -2.36 116.97 117.24 1u4a h TYR 46 Ca 0.08 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.95 1u4a h TYR 46 Cb 0.57 0.05 -0.03 0.00 1.54 0.00 0.00 36.73 38.86 1u4a h TYR 46 CO 0.02 0.32 0.41 0.77 -1.64 0.00 0.00 178.16 178.03 1u4a h SER 47 N -0.80 0.73 -0.66 -2.11 0.02 -0.33 -1.75 113.55 108.65 1u4a h SER 47 Ca -0.02 -0.03 -0.01 0.00 -0.84 0.00 0.00 61.79 60.90 1u4a h SER 47 Cb 0.55 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 62.87 1u4a h SER 47 CO 0.03 0.54 0.38 -0.08 -1.14 0.00 0.00 176.83 176.56 1u4a h GLU 48 N 0.85 0.91 -0.77 3.45 4.57 -1.35 0.19 114.58 122.43 1u4a h GLU 48 Ca 0.23 -0.10 -0.02 0.00 -1.18 0.00 0.00 59.36 58.29 1u4a h GLU 48 Cb -0.08 -0.18 -0.04 0.00 -0.16 0.00 0.00 28.75 28.29 1u4a h GLU 48 CO -0.05 0.67 0.40 -0.09 -1.18 0.00 0.00 179.01 178.76 1u4a h ARG 49 N 0.90 1.09 0.00 1.92 2.43 -1.03 -3.35 114.38 116.35 1u4a h ARG 49 Ca 0.24 -0.14 0.00 0.00 -0.81 0.00 0.00 59.98 59.26 1u4a h ARG 49 Cb 0.01 -0.21 0.00 0.00 -0.42 0.00 0.00 29.97 29.35 1u4a h ARG 49 CO -0.04 0.83 0.00 1.04 -1.51 0.00 0.00 179.97 180.29 1u4a n GLN 50 N -4.41 0.00 0.00 0.20 1.13 -0.69 -5.02 117.38 108.59 1u4a n GLN 50 Ca 0.07 0.40 0.00 0.00 -1.94 0.00 0.00 57.00 55.53 1u4a n GLN 50 Cb 0.11 -0.94 0.00 0.00 0.11 0.00 0.00 30.24 29.52 1u4a n GLN 50 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1u4a n GLY 51 N 1.87 0.00 0.00 1.08 0.00 0.50 -5.10 105.19 103.54 1u4a n GLY 51 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 -4.18 0.99 4.77 -0.24 -5.03 117.00 113.31 1u4a n LEU 52 Ca 0.00 0.00 -0.16 0.00 -0.03 0.00 0.00 56.01 55.82 1u4a n LEU 52 Cb 0.00 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.02 1u4a n LEU 52 CO 0.00 0.00 -0.03 -0.44 -1.33 0.00 0.00 177.39 175.59 1u4a s SER 53 N 0.01 0.98 -0.28 -1.43 0.01 -1.26 -4.43 113.70 107.30 1u4a s SER 53 Ca 0.00 -1.53 0.04 0.00 1.31 0.00 0.00 55.95 55.77 1u4a s SER 53 Cb 0.00 0.56 0.48 0.00 0.21 0.00 0.00 66.02 67.27 1u4a s SER 53 CO 0.00 -1.11 1.57 1.15 0.41 0.00 0.00 173.24 175.27 1u4a n MET 54 N -0.51 2.19 0.00 12.44 0.00 -1.26 -3.94 117.12 126.04 1u4a n MET 54 Ca 0.03 -2.07 0.01 0.00 0.00 0.00 0.00 57.70 55.68 1u4a n MET 54 Cb 0.63 -1.84 0.00 0.00 0.00 0.00 0.00 33.22 32.00 1u4a n MET 54 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 175.97 178.86 1u4a n ARG 55 N -0.43 1.90 -2.76 3.17 1.85 -1.26 -4.87 116.66 114.27 1u4a n ARG 55 Ca 0.37 -0.39 -0.05 0.00 -1.00 0.00 0.00 57.85 56.78 1u4a n ARG 55 Cb 1.23 -0.87 0.02 0.00 -1.05 0.00 0.00 32.46 31.78 1u4a n ARG 55 CO 0.00 0.00 0.00 0.94 -0.01 0.00 0.00 177.63 178.56 1u4a n GLN 56 N -0.31 0.58 -3.91 2.89 0.00 -1.25 -5.15 117.38 110.22 1u4a n GLN 56 Ca 0.01 -1.94 -0.09 0.00 -0.00 0.00 0.00 57.00 54.98 1u4a n GLN 56 Cb 0.04 -1.43 -0.08 0.00 0.00 0.00 0.00 30.24 28.77 1u4a n GLN 56 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.06 177.48 1u4a s ILE 57 N 0.83 0.15 -0.05 1.69 -1.09 -1.26 -4.80 121.20 116.67 1u4a s ILE 57 Ca 0.30 -1.21 -0.02 0.00 -2.23 0.00 0.00 60.65 57.49 1u4a s ILE 57 Cb 0.05 -1.19 0.04 0.00 -1.58 0.00 0.00 42.46 39.78 1u4a s ILE 57 CO -0.09 -0.67 0.09 -0.60 -1.23 0.00 0.00 174.94 172.44 1u4a s ARG 58 N -3.35 -0.03 -0.16 2.79 6.06 -0.91 -4.97 118.95 118.38 1u4a s ARG 58 Ca 0.01 0.41 -0.02 0.00 -2.50 0.00 0.00 55.73 53.63 1u4a s ARG 58 Cb 0.03 -0.39 -0.02 0.00 0.06 0.00 0.00 34.95 34.63 1u4a s ARG 58 CO -0.08 -0.29 -0.08 -0.06 -2.50 0.00 0.00 175.30 172.29 1u4a s PHE 59 N 2.00 2.92 -0.29 5.12 0.40 -1.16 -0.82 117.98 126.15 1u4a s PHE 59 Ca 0.02 -0.60 0.01 0.00 -0.60 0.00 0.00 56.93 55.76 1u4a s PHE 59 Cb -0.12 -1.95 0.09 0.00 0.51 0.00 0.00 43.02 41.55 1u4a s PHE 59 CO -0.04 -0.23 0.04 1.03 0.70 0.00 0.00 175.22 176.72 1u4a s ARG 60 N 0.63 1.14 -0.69 0.44 1.81 -1.03 -0.56 118.95 120.69 1u4a s ARG 60 Ca -0.04 -1.21 -0.27 0.00 -1.72 0.00 0.00 55.73 52.49 1u4a s ARG 60 Cb -0.15 -2.46 0.03 0.00 -0.45 0.00 0.00 34.95 31.93 1u4a s ARG 60 CO 0.03 -0.85 1.22 0.12 -0.68 0.00 0.00 175.30 175.13 1u4a s PHE 61 N 1.40 2.40 -1.45 -0.53 2.19 -0.46 -0.60 117.98 120.92 1u4a s PHE 61 Ca 0.05 -0.01 -0.06 0.00 0.33 0.00 0.00 56.93 57.24 1u4a s PHE 61 Cb -0.18 -4.55 0.03 0.00 -1.31 0.00 0.00 43.02 37.01 1u4a s PHE 61 CO -0.15 -1.91 0.54 -3.47 1.83 0.00 0.00 175.22 172.06 1u4a n ASP 62 N 8.95 -5.24 0.00 6.13 -0.08 -1.26 -1.70 116.55 123.36 1u4a n ASP 62 Ca 0.03 -0.30 0.00 0.00 -1.51 0.00 0.00 54.79 53.01 1u4a n ASP 62 Cb 0.49 -4.26 0.00 0.00 2.34 0.00 0.00 41.12 39.68 1u4a n ASP 62 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1u4a n GLY 63 N -1.38 3.00 3.60 0.27 0.00 -1.25 -5.03 105.19 104.40 1u4a n GLY 63 Ca -0.08 -0.76 -0.43 0.00 0.00 0.00 0.00 46.02 44.75 1u4a n GLY 63 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1u4a s GLN 64 N 0.00 3.23 0.08 1.61 0.74 -0.69 -4.92 119.66 119.72 1u4a s GLN 64 Ca 0.00 1.92 -0.31 0.00 0.05 0.00 0.00 55.36 57.02 1u4a s GLN 64 Cb 0.00 -4.32 -0.07 0.00 1.10 0.00 0.00 33.01 29.72 1u4a s GLN 64 CO 0.00 -1.99 1.32 -2.14 -0.55 0.00 0.00 175.29 171.93 1u4a s PRO 65 N 6.08 4.36 0.13 1.67 0.02 -1.26 -1.36 135.00 144.63 1u4a s PRO 65 Ca 0.95 1.95 -0.07 0.00 0.02 0.00 0.00 61.00 63.85 1u4a s PRO 65 Cb -0.31 -3.32 -0.01 0.00 0.02 0.00 0.00 34.50 30.88 1u4a s PRO 65 CO 0.35 -0.38 0.20 0.96 -0.33 0.00 0.00 177.00 177.79 1u4a s ILE 66 N 1.22 0.11 0.54 2.83 -5.25 0.28 -4.98 121.20 115.94 1u4a s ILE 66 Ca 0.62 -1.42 0.08 0.00 -0.99 0.00 0.00 60.65 58.95 1u4a s ILE 66 Cb -0.33 -1.67 0.06 0.00 2.95 0.00 0.00 42.46 43.46 1u4a s ILE 66 CO 0.29 -0.49 0.61 0.20 -1.79 0.00 0.00 174.94 173.77 1u4a s ASN 67 N -2.94 4.98 0.48 4.36 -0.87 -1.26 -3.01 114.94 116.68 1u4a s ASN 67 Ca 0.13 -0.95 0.33 0.00 -1.57 0.00 0.00 52.86 50.80 1u4a s ASN 67 Cb 0.05 0.21 1.58 0.00 -0.02 0.00 0.00 41.25 43.07 1u4a s ASN 67 CO -0.04 -1.17 1.98 1.05 -2.57 0.00 0.00 177.10 176.35 1u4a h GLU 68 N 0.47 0.00 -1.19 -0.60 9.09 -1.93 -2.83 114.58 117.59 1u4a h GLU 68 Ca -0.34 0.00 -0.25 0.00 0.05 0.00 0.00 59.36 58.82 1u4a h GLU 68 Cb 1.29 0.00 -0.13 0.00 -1.65 0.00 0.00 28.75 28.26 1u4a h GLU 68 CO 0.48 0.00 0.32 0.25 0.05 0.00 0.00 179.01 180.11 1u4a n THR 69 N -2.73 2.23 -2.12 -1.06 -2.24 -1.26 -0.24 114.28 106.85 1u4a n THR 69 Ca -0.01 -1.09 -0.28 0.00 -2.27 0.00 0.00 64.05 60.40 1u4a n THR 69 Cb 0.16 -0.96 0.16 0.00 -2.10 0.00 0.00 70.33 67.58 1u4a n THR 69 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1u4a s ASP 70 N 0.10 3.55 0.11 3.42 2.15 -1.07 -4.91 116.67 120.01 1u4a s ASP 70 Ca 0.26 0.11 0.00 0.00 0.43 0.00 0.00 52.55 53.36 1u4a s ASP 70 Cb 0.22 -0.28 0.00 0.00 -0.30 0.00 0.00 42.92 42.56 1u4a s ASP 70 CO 0.03 -2.43 0.00 0.35 -0.17 0.00 0.00 175.17 172.95 1u4a n THR 71 N -3.47 0.00 -0.10 1.71 -2.24 -1.26 -2.70 114.28 106.23 1u4a n THR 71 Ca 0.15 0.00 -0.11 0.00 -2.27 0.00 0.00 64.05 61.82 1u4a n THR 71 Cb 0.60 0.00 -0.06 0.00 -2.10 0.00 0.00 70.33 68.77 1u4a n THR 71 CO 0.00 0.00 0.00 -0.65 -0.57 0.00 0.00 175.07 173.85 1u4a h PRO 72 N 0.00 -0.37 -0.77 -0.78 0.11 -1.98 0.23 132.00 128.44 1u4a h PRO 72 Ca 0.00 0.02 -0.01 0.00 0.11 0.00 0.00 66.00 66.13 1u4a h PRO 72 Cb 0.00 0.08 -0.04 0.00 0.11 0.00 0.00 31.00 31.16 1u4a h PRO 72 CO 0.00 -0.24 0.46 0.00 -0.21 0.00 0.00 178.00 178.01 1u4a h ALA 73 N 0.28 0.98 -0.88 -0.75 0.00 -1.98 0.38 119.26 117.30 1u4a h ALA 73 Ca 0.11 -0.09 0.06 0.00 0.00 0.00 0.00 54.91 54.99 1u4a h ALA 73 Cb 0.60 -0.31 -0.06 0.00 0.00 0.00 0.00 17.79 18.02 1u4a h ALA 73 CO -0.53 0.46 0.55 0.37 0.00 0.00 0.00 179.25 180.10 1u4a h GLN 74 N 1.06 0.99 0.06 0.00 -0.00 -1.62 -2.08 115.11 113.51 1u4a h GLN 74 Ca 0.28 -0.06 -0.24 0.00 -0.00 0.00 0.00 58.65 58.62 1u4a h GLN 74 Cb -0.03 -0.22 -0.01 0.00 0.00 0.00 0.00 27.48 27.21 1u4a h GLN 74 CO -0.05 0.65 -1.14 1.25 0.00 0.00 0.00 178.83 179.54 1u4a h LEU 75 N 1.01 0.21 -2.03 -2.39 6.46 -0.10 -3.24 115.31 115.23 1u4a h LEU 75 Ca 0.38 -0.22 0.10 0.00 -0.12 0.00 0.00 57.88 58.02 1u4a h LEU 75 Cb 0.16 -0.07 -0.01 0.00 -0.73 0.00 0.00 40.66 40.01 1u4a h LEU 75 CO -0.17 1.18 0.27 -0.33 -0.62 0.00 0.00 178.44 178.77 1u4a h GLU 76 N 0.04 0.00 -7.22 1.25 3.07 0.42 -3.42 114.58 108.71 1u4a h GLU 76 Ca -0.08 0.00 -0.42 0.00 -0.50 0.00 0.00 59.36 58.36 1u4a h GLU 76 Cb 1.87 0.00 0.20 0.00 -0.84 0.00 0.00 28.75 29.98 1u4a h GLU 76 CO 0.16 0.00 0.04 -1.64 -1.40 0.00 0.00 179.01 176.18 1u4a s MET 77 N -4.97 -1.27 0.00 2.33 -1.94 -0.96 -5.03 119.30 107.46 1u4a s MET 77 Ca -0.05 0.36 0.00 0.00 -1.71 0.00 0.00 55.69 54.29 1u4a s MET 77 Cb 0.18 -1.55 0.00 0.00 2.01 0.00 0.00 34.83 35.47 1u4a s MET 77 CO 0.69 -3.84 0.00 -0.85 -0.01 0.00 0.00 175.02 171.01 1u4a n GLU 78 N -4.93 0.00 0.00 2.03 0.28 -1.26 -5.06 120.64 111.70 1u4a n GLU 78 Ca 0.08 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.08 1u4a n GLU 78 Cb 0.58 -0.14 0.00 0.00 1.43 0.00 0.00 31.44 33.30 1u4a n GLU 78 CO 0.00 0.00 0.00 -3.47 -0.16 0.00 0.00 177.13 173.50 1u4a n ASP 79 N -2.58 0.00 -4.26 -1.84 -0.08 -1.26 -4.62 116.55 101.90 1u4a n ASP 79 Ca 0.00 0.00 -0.39 0.00 -1.51 0.00 0.00 54.79 52.89 1u4a n ASP 79 Cb 0.12 0.05 -0.11 0.00 2.34 0.00 0.00 41.12 43.51 1u4a n ASP 79 CO 0.00 0.00 0.00 -0.70 0.12 0.00 0.00 177.20 176.62 1u4a s GLU 80 N -1.17 2.57 0.15 -0.67 2.12 -1.26 -0.03 118.70 120.40 1u4a s GLU 80 Ca 0.00 -1.35 -0.15 0.00 0.36 0.00 0.00 54.97 53.83 1u4a s GLU 80 Cb 0.00 -3.63 0.03 0.00 0.26 0.00 0.00 34.13 30.79 1u4a s GLU 80 CO 0.00 -0.83 0.40 -0.51 -0.54 0.00 0.00 175.26 173.78 1u4a s ASP 81 N 1.76 -0.18 0.04 -1.70 1.01 -1.20 -5.06 116.67 111.34 1u4a s ASP 81 Ca 0.01 -0.45 -0.01 0.00 0.71 0.00 0.00 52.55 52.81 1u4a s ASP 81 Cb -0.21 0.49 -0.03 0.00 1.01 0.00 0.00 42.92 44.17 1u4a s ASP 81 CO 0.02 -0.90 -0.02 0.28 0.21 0.00 0.00 175.17 174.76 1u4a s THR 82 N -3.85 0.18 0.06 -1.27 -1.32 -1.26 -0.64 115.64 107.54 1u4a s THR 82 Ca 0.06 -1.49 -0.05 0.00 -1.21 0.00 0.00 61.69 59.00 1u4a s THR 82 Cb 0.01 -1.11 -0.02 0.00 -1.51 0.00 0.00 72.50 69.87 1u4a s THR 82 CO -0.08 -0.82 0.09 0.27 -2.21 0.00 0.00 174.62 171.87 1u4a s ILE 83 N -3.13 0.16 -0.53 5.08 -4.36 -0.77 -4.23 121.20 113.43 1u4a s ILE 83 Ca -0.00 -1.33 0.00 0.00 -0.26 0.00 0.00 60.65 59.06 1u4a s ILE 83 Cb 0.02 -1.22 0.14 0.00 1.25 0.00 0.00 42.46 42.65 1u4a s ILE 83 CO -0.07 -0.73 0.30 -1.81 0.24 0.00 0.00 174.94 172.87 1u4a s ASP 84 N -2.59 4.90 -0.44 4.36 1.01 0.23 -1.45 116.67 122.69 1u4a s ASP 84 Ca 0.02 -2.70 -0.26 0.00 0.71 0.00 0.00 52.55 50.31 1u4a s ASP 84 Cb 0.03 -1.76 0.02 0.00 1.01 0.00 0.00 42.92 42.23 1u4a s ASP 84 CO -0.08 -0.35 0.96 0.68 0.21 0.00 0.00 175.17 176.59 1u4a s VAL 85 N 0.15 4.46 0.19 -1.27 -7.23 -0.57 -2.46 120.40 113.67 1u4a s VAL 85 Ca 0.15 0.95 0.03 0.00 -1.81 0.00 0.00 61.98 61.30 1u4a s VAL 85 Cb -0.22 -4.43 -0.03 0.00 0.56 0.00 0.00 36.38 32.25 1u4a s VAL 85 CO -0.03 -0.78 0.33 -0.36 -0.31 0.00 0.00 175.10 173.95 1u4a s PHE 86 N 3.79 3.48 0.05 2.82 0.08 0.00 -3.48 117.98 124.72 1u4a s PHE 86 Ca 0.39 0.13 0.04 0.00 0.12 0.00 0.00 56.93 57.61 1u4a s PHE 86 Cb -0.10 -1.68 -0.02 0.00 -0.57 0.00 0.00 43.02 40.64 1u4a s PHE 86 CO 0.25 0.46 -0.12 -0.65 -0.10 0.00 0.00 175.22 175.05 1u4a s GLN 87 N -3.49 0.76 0.57 0.44 -0.21 -1.26 -2.15 119.66 114.32 1u4a s GLN 87 Ca 0.35 -0.82 0.04 0.00 0.02 0.00 0.00 55.36 54.95 1u4a s GLN 87 Cb -0.10 -0.71 0.06 0.00 1.00 0.00 0.00 33.01 33.26 1u4a s GLN 87 CO 0.29 0.16 0.79 -0.65 -2.12 0.00 0.00 175.29 173.76 1u4a s GLN 88 N -1.47 2.34 -0.28 2.91 -1.52 -1.26 -5.05 119.66 115.34 1u4a s GLN 88 Ca -0.03 -1.13 0.08 0.00 -1.95 0.00 0.00 55.36 52.33 1u4a s GLN 88 Cb -0.09 -2.54 0.45 0.00 -0.22 0.00 0.00 33.01 30.61 1u4a s GLN 88 CO 0.01 -0.83 1.20 0.94 -0.25 0.00 0.00 175.29 176.36 1u4a n GLN 89 N -2.34 3.30 -2.52 2.91 -0.06 -1.26 -5.02 117.38 112.39 1u4a n GLN 89 Ca 0.11 -4.03 -0.02 0.00 -2.00 0.00 0.00 57.00 51.06 1u4a n GLN 89 Cb 0.60 -2.18 -0.02 0.00 -4.06 0.00 0.00 30.24 24.59 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 -0.78-11.20 -1.49 1.69 -1.04 -1.26 -5.08 114.28 95.13 1u4a n THR 90 Ca 0.40 1.97 0.00 0.00 -2.04 0.00 0.00 64.05 64.38 1u4a n THR 90 Cb 0.93 -6.42 0.00 0.00 -1.82 0.00 0.00 70.33 63.02 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 0.98 2.11 0.00 3.41 0.00 -1.26 -5.35 105.19 105.07 1u4a n GLY 91 Ca -0.16 -1.96 0.11 0.00 0.00 0.00 0.00 46.02 44.02 1u4a n GLY 91 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93