#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 6.28 -0.28 6.41 1.01 -1.26 -4.86 116.67 123.97 1u4a s ASP 15 Ca 0.00 -1.55 -0.02 0.00 0.71 0.00 0.00 52.55 51.69 1u4a s ASP 15 Cb 0.00 -2.57 0.17 0.00 1.01 0.00 0.00 42.92 41.52 1u4a s ASP 15 CO 0.00 -1.72 0.51 -1.00 0.21 0.00 0.00 175.17 173.17 1u4a s HIS 16 N 5.95 -1.28 -0.02 4.23 3.76 -1.26 -4.68 115.29 121.99 1u4a s HIS 16 Ca 0.53 1.34 -0.28 0.00 -0.15 0.00 0.00 55.06 56.50 1u4a s HIS 16 Cb -0.00 0.34 -0.03 0.00 1.11 0.00 0.00 32.58 33.99 1u4a s HIS 16 CO -0.03 -0.81 0.90 0.96 -0.85 0.00 0.00 174.74 174.90 1u4a s ILE 17 N 2.73 4.92 -0.09 0.60 -4.36 0.25 -4.88 121.20 120.36 1u4a s ILE 17 Ca 0.17 1.88 -0.17 0.00 -0.26 0.00 0.00 60.65 62.27 1u4a s ILE 17 Cb -0.15 -4.24 -0.05 0.00 1.25 0.00 0.00 42.46 39.28 1u4a s ILE 17 CO -0.19 0.19 0.45 0.20 0.24 0.00 0.00 174.94 175.84 1u4a s ASN 18 N 0.93 6.70 -0.02 4.36 -0.87 -1.24 -3.05 114.94 121.75 1u4a s ASN 18 Ca 0.48 0.84 0.00 0.00 -1.57 0.00 0.00 52.86 52.61 1u4a s ASN 18 Cb -0.20 -2.28 0.02 0.00 -0.02 0.00 0.00 41.25 38.78 1u4a s ASN 18 CO 0.25 0.08 -0.00 -0.76 -2.57 0.00 0.00 177.10 174.09 1u4a s LEU 19 N 0.24 1.35 -0.53 0.60 1.02 -1.11 -2.06 118.68 118.18 1u4a s LEU 19 Ca 0.25 -0.03 -0.15 0.00 0.02 0.00 0.00 54.13 54.22 1u4a s LEU 19 Cb -0.15 -0.19 0.12 0.00 0.02 0.00 0.00 46.19 45.99 1u4a s LEU 19 CO 0.11 -0.07 0.48 -0.54 0.02 0.00 0.00 176.35 176.34 1u4a s LYS 20 N 0.78 2.94 -0.29 1.70 3.01 -0.72 -2.16 119.74 125.00 1u4a s LYS 20 Ca -0.08 -1.68 -0.27 0.00 -1.01 0.00 0.00 55.97 52.93 1u4a s LYS 20 Cb -0.11 -4.25 0.01 0.00 -1.01 0.00 0.00 37.83 32.47 1u4a s LYS 20 CO -0.01 -1.29 0.95 0.08 0.51 0.00 0.00 175.35 175.58 1u4a s VAL 21 N 1.58 4.67 -0.22 3.17 1.01 0.14 -3.42 120.40 127.33 1u4a s VAL 21 Ca 0.03 1.60 0.00 0.00 0.00 0.00 0.00 61.98 63.61 1u4a s VAL 21 Cb -0.29 -4.27 0.03 0.00 0.00 0.00 0.00 36.38 31.84 1u4a s VAL 21 CO 0.03 -0.30 -0.12 0.00 0.00 0.00 0.00 175.10 174.71 1u4a s ALA 22 N 3.25 2.54 0.29 5.51 0.00 -0.87 -1.50 121.76 130.98 1u4a s ALA 22 Ca 0.40 -1.43 -0.25 0.00 0.00 0.00 0.00 51.96 50.67 1u4a s ALA 22 Cb -0.14 -1.48 -0.09 0.00 0.00 0.00 0.00 23.12 21.41 1u4a s ALA 22 CO 0.12 -0.72 0.90 0.20 0.00 0.00 0.00 175.76 176.26 1u4a s GLY 23 N 1.27 2.81 0.55 0.00 0.00 -1.23 -1.73 107.32 108.99 1u4a s GLY 23 Ca 0.00 0.46 0.23 0.00 0.00 0.00 0.00 44.72 45.41 1u4a s GLY 23 CO -0.08 0.91 2.19 0.06 0.00 0.00 0.00 173.10 176.19 1u4a h GLN 24 N 3.37 0.00 -1.34 2.90 3.07 -1.85 -2.79 115.11 118.47 1u4a h GLN 24 Ca -0.47 0.00 -0.42 0.00 0.09 0.00 0.00 58.65 57.85 1u4a h GLN 24 Cb 1.19 0.00 -0.18 0.00 0.08 0.00 0.00 27.48 28.57 1u4a h GLN 24 CO 0.65 0.01 0.54 -0.25 0.09 0.00 0.00 178.83 179.88 1u4a n ASP 25 N -4.19 6.54 -2.22 0.06 9.92 -1.26 -4.91 116.55 120.49 1u4a n ASP 25 Ca -0.03 -3.26 -0.01 0.00 -0.53 0.00 0.00 54.79 50.96 1u4a n ASP 25 Cb 0.09 -1.01 -0.01 0.00 -0.64 0.00 0.00 41.12 39.56 1u4a n ASP 25 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1u4a n GLY 26 N -0.07 -3.99 3.55 0.44 0.00 -1.05 -5.10 105.19 98.96 1u4a n GLY 26 Ca 0.40 0.47 -0.07 0.00 0.00 0.00 0.00 46.02 46.82 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 -0.80 -0.30 -0.25 1.61 1.04 -1.23 -4.94 113.70 108.83 1u4a s SER 27 Ca -0.06 -0.06 -0.02 0.00 0.48 0.00 0.00 55.95 56.28 1u4a s SER 27 Cb 0.00 0.36 0.14 0.00 0.10 0.00 0.00 66.02 66.62 1u4a s SER 27 CO 0.49 -0.60 0.40 0.54 0.98 0.00 0.00 173.24 175.06 1u4a s VAL 28 N -3.03 -0.65 -0.02 5.02 0.11 -1.26 -3.51 120.40 117.07 1u4a s VAL 28 Ca 0.07 -0.07 0.01 0.00 -2.93 0.00 0.00 61.98 59.06 1u4a s VAL 28 Cb -0.01 -0.84 0.01 0.00 -1.53 0.00 0.00 36.38 34.01 1u4a s VAL 28 CO -0.07 -0.11 -0.02 -0.69 -3.33 0.00 0.00 175.10 170.88 1u4a s VAL 29 N 2.58 0.22 -0.10 2.04 1.01 -0.56 -5.04 120.40 120.55 1u4a s VAL 29 Ca 0.14 -0.04 -0.04 0.00 0.00 0.00 0.00 61.98 62.04 1u4a s VAL 29 Cb -0.15 -0.24 -0.04 0.00 0.00 0.00 0.00 36.38 35.95 1u4a s VAL 29 CO -0.17 0.11 0.05 -1.10 0.00 0.00 0.00 175.10 173.98 1u4a s GLN 30 N 0.43 3.16 0.11 2.72 -0.21 -1.26 -0.68 119.66 123.93 1u4a s GLN 30 Ca -0.04 -0.32 0.06 0.00 0.02 0.00 0.00 55.36 55.08 1u4a s GLN 30 Cb -0.07 -2.93 -0.04 0.00 1.00 0.00 0.00 33.01 30.98 1u4a s GLN 30 CO -0.01 0.71 -0.15 -0.06 -2.12 0.00 0.00 175.29 173.66 1u4a s PHE 31 N -0.88 1.45 -0.09 0.91 0.40 -0.92 -4.98 117.98 113.86 1u4a s PHE 31 Ca 0.13 -0.51 0.01 0.00 -0.60 0.00 0.00 56.93 55.96 1u4a s PHE 31 Cb -0.12 -0.77 0.02 0.00 0.51 0.00 0.00 43.02 42.67 1u4a s PHE 31 CO 0.03 0.15 -0.09 0.21 0.70 0.00 0.00 175.22 176.22 1u4a s LYS 32 N -2.39 1.56 0.30 0.44 2.20 -1.26 -2.77 119.74 117.82 1u4a s LYS 32 Ca 0.07 -0.31 0.05 0.00 -0.36 0.00 0.00 55.97 55.42 1u4a s LYS 32 Cb -0.07 -1.49 -0.03 0.00 -1.51 0.00 0.00 37.83 34.74 1u4a s LYS 32 CO 0.03 -0.15 0.25 0.96 -0.36 0.00 0.00 175.35 176.09 1u4a s ILE 33 N 1.29 0.00 0.51 5.43 -4.36 -1.17 -4.97 121.20 117.93 1u4a s ILE 33 Ca -0.03 -1.98 -0.18 0.00 -0.26 0.00 0.00 60.65 58.20 1u4a s ILE 33 Cb -0.14 -2.50 -0.07 0.00 1.25 0.00 0.00 42.46 40.99 1u4a s ILE 33 CO -0.03 0.00 1.01 -1.59 0.24 0.00 0.00 174.94 174.57 1u4a s LYS 34 N -3.60 3.79 -0.92 0.37 0.00 -1.26 -0.59 119.74 117.53 1u4a s LYS 34 Ca 0.40 1.16 -0.05 0.00 0.00 0.00 0.00 55.97 57.47 1u4a s LYS 34 Cb 0.03 -2.10 0.04 0.00 0.00 0.00 0.00 37.83 35.80 1u4a s LYS 34 CO 0.24 -0.42 2.71 -2.13 0.00 0.00 0.00 175.35 175.74 1u4a n ARG 35 N -1.38 3.49 -2.03 1.78 0.00 -1.26 -3.95 116.66 113.31 1u4a n ARG 35 Ca 0.08 -2.70 -0.01 0.00 -0.00 0.00 0.00 57.85 55.22 1u4a n ARG 35 Cb 0.53 -2.42 0.05 0.00 0.00 0.00 0.00 32.46 30.63 1u4a n ARG 35 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.63 179.21 1u4a n HIS 36 N 1.69 -0.84 -3.76 -0.14 -0.00 -1.26 -5.04 115.22 105.87 1u4a n HIS 36 Ca 0.58 -0.72 -0.13 0.00 0.46 0.00 0.00 57.72 57.91 1u4a n HIS 36 Cb 0.42 0.99 -0.10 0.00 -0.12 0.00 0.00 29.99 31.17 1u4a n HIS 36 CO 0.00 0.00 0.00 -0.08 0.46 0.00 0.00 176.34 176.72 1u4a s THR 37 N 0.05 0.02 0.97 3.57 -1.32 -1.25 -5.17 115.64 112.50 1u4a s THR 37 Ca 0.04 -0.13 -0.12 0.00 -1.21 0.00 0.00 61.69 60.27 1u4a s THR 37 Cb 0.18 -0.51 0.17 0.00 -1.51 0.00 0.00 72.50 70.83 1u4a s THR 37 CO -0.05 -0.07 1.09 -2.16 -2.21 0.00 0.00 174.62 171.22 1u4a s PRO 38 N -0.21 0.67 0.17 7.08 0.04 -1.26 -4.89 135.00 136.59 1u4a s PRO 38 Ca -0.04 0.65 0.17 0.00 0.04 0.00 0.00 61.00 61.83 1u4a s PRO 38 Cb -0.03 -1.75 0.79 0.00 0.04 0.00 0.00 34.50 33.54 1u4a s PRO 38 CO 0.01 -2.60 1.54 1.28 0.04 0.00 0.00 177.00 177.27 1u4a n LEU 39 N -4.11 0.38 -0.24 -3.56 4.77 -0.10 -2.93 117.00 111.21 1u4a n LEU 39 Ca 0.06 0.62 0.13 0.00 -0.03 0.00 0.00 56.01 56.79 1u4a n LEU 39 Cb 0.56 -0.60 0.42 0.00 -2.33 0.00 0.00 43.42 41.48 1u4a n LEU 39 CO 0.57 -0.55 1.22 -1.28 -1.33 0.00 0.00 177.39 176.01 1u4a h SER 40 N 0.00 0.56 0.30 -1.43 0.87 0.50 0.62 113.55 114.97 1u4a h SER 40 Ca 0.00 0.04 -0.33 0.00 -1.23 0.00 0.00 61.79 60.26 1u4a h SER 40 Cb 0.21 -0.08 0.02 0.00 -0.44 0.00 0.00 62.40 62.12 1u4a h SER 40 CO 0.00 0.28 -1.54 0.07 -0.53 0.00 0.00 176.83 175.11 1u4a h LYS 41 N 0.60 0.45 -0.44 2.24 5.09 -1.81 -2.92 116.57 119.78 1u4a h LYS 41 Ca 0.43 -0.78 -0.12 0.00 0.09 0.00 0.00 60.65 60.27 1u4a h LYS 41 Cb 0.79 0.29 -0.01 0.00 0.10 0.00 0.00 32.23 33.40 1u4a h LYS 41 CO -0.18 1.36 -0.20 1.25 -2.09 0.00 0.00 179.45 179.59 1u4a h LEU 42 N 0.12 0.94 -0.97 7.07 5.85 -1.49 -2.06 115.31 124.77 1u4a h LEU 42 Ca -0.27 -0.40 -0.09 0.00 0.84 0.00 0.00 57.88 57.96 1u4a h LEU 42 Cb 2.12 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 42.88 1u4a h LEU 42 CO 0.23 1.13 -0.24 -0.03 -0.34 0.00 0.00 178.44 179.19 1u4a h MET 43 N 0.75 0.46 -0.08 1.25 4.05 0.09 -1.60 114.93 119.85 1u4a h MET 43 Ca 0.10 -0.17 -0.04 0.00 -0.28 0.00 0.00 59.70 59.31 1u4a h MET 43 Cb 0.77 -0.03 -0.00 0.00 -0.80 0.00 0.00 31.60 31.54 1u4a h MET 43 CO 0.06 0.68 -0.09 0.87 0.23 0.00 0.00 176.91 178.66 1u4a h LYS 44 N 0.41 0.21 -0.54 0.39 1.57 -1.38 -2.30 116.57 114.93 1u4a h LYS 44 Ca 0.06 -0.11 -0.02 0.00 -1.87 0.00 0.00 60.65 58.71 1u4a h LYS 44 Cb 0.65 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.94 1u4a h LYS 44 CO 0.05 0.64 0.27 0.00 -0.57 0.00 0.00 179.45 179.84 1u4a h ALA 45 N 0.56 0.69 -0.55 3.86 0.00 -1.33 -0.69 119.26 121.80 1u4a h ALA 45 Ca 0.01 -0.11 0.01 0.00 0.00 0.00 0.00 54.91 54.82 1u4a h ALA 45 Cb 0.61 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 1u4a h ALA 45 CO 0.02 0.24 0.37 -0.92 0.00 0.00 0.00 179.25 178.95 1u4a h TYR 46 N 0.72 0.70 -0.53 0.00 3.20 -1.33 0.54 116.97 120.27 1u4a h TYR 46 Ca 0.19 0.02 -0.10 0.00 3.14 0.00 0.00 58.73 61.98 1u4a h TYR 46 Cb 0.09 -0.24 -0.02 0.00 1.54 0.00 0.00 36.73 38.10 1u4a h TYR 46 CO -0.01 0.44 -0.06 1.03 -1.64 0.00 0.00 178.16 177.92 1u4a h SER 47 N 0.75 0.94 0.03 -2.11 0.87 -1.18 -1.64 113.55 111.22 1u4a h SER 47 Ca 0.20 -0.28 -0.24 0.00 -1.23 0.00 0.00 61.79 60.24 1u4a h SER 47 Cb -0.09 -0.25 0.01 0.00 -0.44 0.00 0.00 62.40 61.63 1u4a h SER 47 CO -0.04 1.03 -0.92 -0.08 -0.53 0.00 0.00 176.83 176.28 1u4a h GLU 48 N 0.86 0.66 -0.19 2.24 4.81 -0.75 0.18 114.58 122.39 1u4a h GLU 48 Ca 0.15 -0.64 -0.04 0.00 -0.13 0.00 0.00 59.36 58.70 1u4a h GLU 48 Cb 0.59 0.16 -0.01 0.00 0.63 0.00 0.00 28.75 30.12 1u4a h GLU 48 CO 0.04 1.24 -0.03 -0.09 -0.73 0.00 0.00 179.01 179.44 1u4a h ARG 49 N 0.40 0.36 0.32 1.92 1.12 0.14 -3.35 114.38 115.29 1u4a h ARG 49 Ca -0.09 -0.13 -0.02 0.00 -1.11 0.00 0.00 59.98 58.63 1u4a h ARG 49 Cb 1.56 -0.02 0.00 0.00 -0.01 0.00 0.00 29.97 31.50 1u4a h ARG 49 CO 0.18 0.60 -0.15 0.37 -3.11 0.00 0.00 179.97 177.85 1u4a h GLN 50 N 0.09 -0.41 0.00 0.20 4.15 -1.40 -3.48 115.11 114.25 1u4a h GLN 50 Ca 0.05 0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.50 1u4a h GLN 50 Cb 0.46 0.09 0.00 0.00 0.21 0.00 0.00 27.48 28.24 1u4a h GLN 50 CO 0.02 -0.28 0.00 0.41 -1.93 0.00 0.00 178.83 177.05 1u4a n GLY 51 N -0.01 0.00 0.00 2.39 0.00 -1.02 -5.11 105.19 101.44 1u4a n GLY 51 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 0.60 -5.05 117.00 113.88 1u4a n LEU 52 Ca 0.00 0.00 -0.24 0.00 -0.03 0.00 0.00 56.01 55.74 1u4a n LEU 52 Cb 0.00 0.00 -0.11 0.00 -2.33 0.00 0.00 43.42 40.98 1u4a n LEU 52 CO 0.00 0.00 -0.49 -0.55 -1.33 0.00 0.00 177.39 175.02 1u4a s SER 53 N 0.80 3.38 -0.39 -1.43 0.15 -1.26 -4.56 113.70 110.40 1u4a s SER 53 Ca 0.00 -0.97 0.04 0.00 0.70 0.00 0.00 55.95 55.72 1u4a s SER 53 Cb 0.00 -0.26 0.60 0.00 -1.71 0.00 0.00 66.02 64.65 1u4a s SER 53 CO 0.00 0.04 1.80 0.23 1.20 0.00 0.00 173.24 176.51 1u4a n MET 54 N -0.26 2.22 0.00 5.44 0.00 -1.26 -4.03 117.12 119.22 1u4a n MET 54 Ca -0.08 -2.66 0.00 0.00 0.00 0.00 0.00 57.70 54.96 1u4a n MET 54 Cb 0.59 -2.05 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 2.89 0.00 0.00 0.00 175.97 178.86 1u4a n ARG 55 N -0.88 0.57 -2.75 0.03 1.85 -1.26 -4.91 116.66 109.31 1u4a n ARG 55 Ca 0.52 -0.71 -0.05 0.00 -1.00 0.00 0.00 57.85 56.61 1u4a n ARG 55 Cb 1.52 -0.82 0.02 0.00 -1.05 0.00 0.00 32.46 32.13 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 -0.15 0.57 -3.85 2.89 7.27 -1.26 -5.15 117.38 117.71 1u4a n GLN 56 Ca 0.00 -1.92 -0.09 0.00 0.07 0.00 0.00 57.00 55.06 1u4a n GLN 56 Cb 0.21 -1.41 -0.07 0.00 2.41 0.00 0.00 30.24 31.38 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 0.13 -0.11 1.69 -1.09 -1.26 -4.70 121.20 116.70 1u4a s ILE 57 Ca 0.30 -1.11 -0.21 0.00 -2.23 0.00 0.00 60.65 57.41 1u4a s ILE 57 Cb 0.06 -1.25 0.05 0.00 -1.58 0.00 0.00 42.46 39.73 1u4a s ILE 57 CO -0.10 -0.61 0.52 0.00 -1.23 0.00 0.00 174.94 173.52 1u4a s ARG 58 N -3.60 0.76 0.34 2.79 1.70 -1.11 -4.91 118.95 114.91 1u4a s ARG 58 Ca 0.03 0.36 0.09 0.00 -0.47 0.00 0.00 55.73 55.74 1u4a s ARG 58 Cb 0.04 0.36 -0.06 0.00 -0.57 0.00 0.00 34.95 34.72 1u4a s ARG 58 CO -0.10 -0.18 -0.02 -0.06 -1.08 0.00 0.00 175.30 173.87 1u4a s PHE 59 N -0.56 2.50 -0.16 5.89 0.40 -1.21 -0.25 117.98 124.61 1u4a s PHE 59 Ca -0.07 -0.45 -0.06 0.00 -0.60 0.00 0.00 56.93 55.75 1u4a s PHE 59 Cb -0.03 -1.45 0.08 0.00 0.51 0.00 0.00 43.02 42.13 1u4a s PHE 59 CO 0.04 0.51 0.32 1.03 0.70 0.00 0.00 175.22 177.83 1u4a s ARG 60 N -3.68 0.22 -0.78 0.44 0.52 -0.36 -2.92 118.95 112.39 1u4a s ARG 60 Ca 0.34 0.85 -0.19 0.00 -0.52 0.00 0.00 55.73 56.21 1u4a s ARG 60 Cb 0.01 0.09 0.12 0.00 0.52 0.00 0.00 34.95 35.69 1u4a s ARG 60 CO 0.18 -0.28 0.95 0.12 0.02 0.00 0.00 175.30 176.30 1u4a s PHE 61 N 2.50 3.05 -1.46 -0.53 5.36 -0.92 -0.07 117.98 125.90 1u4a s PHE 61 Ca 0.00 -1.15 -0.12 0.00 -0.96 0.00 0.00 56.93 54.71 1u4a s PHE 61 Cb -0.12 -4.18 0.05 0.00 -0.34 0.00 0.00 43.02 38.43 1u4a s PHE 61 CO -0.10 -1.43 1.05 -0.25 -1.46 0.00 0.00 175.22 173.02 1u4a n ASP 62 N 6.53 -5.53 0.00 6.13 9.92 -1.26 -1.77 116.55 130.56 1u4a n ASP 62 Ca 0.08 -0.65 0.00 0.00 -0.53 0.00 0.00 54.79 53.69 1u4a n ASP 62 Cb 0.46 -4.39 0.00 0.00 -0.64 0.00 0.00 41.12 36.56 1u4a n ASP 62 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1u4a n GLY 63 N -1.81 0.60 3.33 0.44 0.00 -1.26 -5.06 105.19 101.44 1u4a n GLY 63 Ca 0.02 -0.75 -0.37 0.00 0.00 0.00 0.00 46.02 44.92 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 -1.64 3.08 -0.71 1.61 -1.52 -0.73 -5.03 119.66 114.71 1u4a s GLN 64 Ca 0.00 -0.86 -0.25 0.00 -1.95 0.00 0.00 55.36 52.29 1u4a s GLN 64 Cb 0.00 -3.35 -0.14 0.00 -0.22 0.00 0.00 33.01 29.30 1u4a s GLN 64 CO 0.00 -0.44 2.45 -2.30 -0.25 0.00 0.00 175.29 174.75 1u4a n PRO 65 N 4.85 0.62 -4.84 2.91 -0.02 -1.26 -2.17 135.00 135.09 1u4a n PRO 65 Ca -0.15 -0.20 -0.33 0.00 -2.02 0.00 0.00 63.50 60.80 1u4a n PRO 65 Cb 0.48 -2.88 -0.14 0.00 -0.02 0.00 0.00 33.50 30.94 1u4a n PRO 65 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 1u4a s ILE 66 N 11.01 3.02 0.72 4.25 -4.36 -1.15 -5.01 121.20 129.69 1u4a s ILE 66 Ca 1.08 -0.70 -0.02 0.00 -0.26 0.00 0.00 60.65 60.75 1u4a s ILE 66 Cb -0.45 -2.23 0.12 0.00 1.25 0.00 0.00 42.46 41.15 1u4a s ILE 66 CO 0.30 0.55 0.99 0.20 0.24 0.00 0.00 174.94 177.22 1u4a s ASN 67 N -0.06 4.40 0.35 4.36 0.01 -1.26 -3.28 114.94 119.46 1u4a s ASN 67 Ca -0.03 -0.21 0.26 0.00 -0.71 0.00 0.00 52.86 52.17 1u4a s ASN 67 Cb -0.14 -0.22 1.23 0.00 0.41 0.00 0.00 41.25 42.53 1u4a s ASN 67 CO 0.04 -1.82 1.79 1.05 -1.51 0.00 0.00 177.10 176.65 1u4a h GLU 68 N -0.55 0.00 -1.15 -0.60 4.11 -1.92 -2.82 114.58 111.66 1u4a h GLU 68 Ca -0.38 0.00 -0.27 0.00 0.07 0.00 0.00 59.36 58.78 1u4a h GLU 68 Cb 1.27 0.00 -0.14 0.00 0.50 0.00 0.00 28.75 30.38 1u4a h GLU 68 CO 0.43 0.00 0.34 0.25 0.07 0.00 0.00 179.01 180.10 1u4a n THR 69 N -2.43 2.24 -1.95 -1.06 -2.24 -1.26 0.11 114.28 107.69 1u4a n THR 69 Ca 0.00 -1.11 -0.32 0.00 -2.27 0.00 0.00 64.05 60.35 1u4a n THR 69 Cb 0.16 -0.91 0.02 0.00 -2.10 0.00 0.00 70.33 67.50 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 -0.01 5.69 0.25 3.42 2.15 -1.07 -4.84 116.67 122.27 1u4a s ASP 70 Ca 0.28 1.78 0.00 0.00 0.43 0.00 0.00 52.55 55.04 1u4a s ASP 70 Cb 0.23 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.32 1u4a s ASP 70 CO 0.04 -1.23 0.00 0.35 -0.17 0.00 0.00 175.17 174.15 1u4a n THR 71 N -2.25 0.00 -0.18 1.71 -2.24 -1.26 -0.93 114.28 109.13 1u4a n THR 71 Ca 0.09 0.00 -0.05 0.00 -2.27 0.00 0.00 64.05 61.81 1u4a n THR 71 Cb 0.53 0.00 0.01 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 -0.16 -0.48 -0.78 0.11 -1.98 0.22 132.00 128.93 1u4a h PRO 72 Ca 0.00 0.01 -0.02 0.00 0.11 0.00 0.00 66.00 66.10 1u4a h PRO 72 Cb 0.00 0.04 -0.02 0.00 0.11 0.00 0.00 31.00 31.12 1u4a h PRO 72 CO 0.00 -0.11 0.22 0.00 -0.21 0.00 0.00 178.00 177.90 1u4a h ALA 73 N 1.01 0.62 -0.20 -0.75 0.00 -1.99 -0.86 119.26 117.08 1u4a h ALA 73 Ca 0.22 -0.13 -0.00 0.00 0.00 0.00 0.00 54.91 55.01 1u4a h ALA 73 Cb 0.54 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1u4a h ALA 73 CO -0.64 0.19 0.11 0.37 0.00 0.00 0.00 179.25 179.29 1u4a h GLN 74 N 0.63 0.27 0.04 0.00 4.15 -1.63 -1.75 115.11 116.82 1u4a h GLN 74 Ca 0.16 -0.02 -0.23 0.00 0.77 0.00 0.00 58.65 59.34 1u4a h GLN 74 Cb 0.14 -0.06 -0.01 0.00 0.21 0.00 0.00 27.48 27.76 1u4a h GLN 74 CO -0.02 0.20 -1.02 -0.07 -1.93 0.00 0.00 178.83 175.99 1u4a h LEU 75 N 0.28 0.28 -0.88 -2.39 3.38 -0.10 -3.26 115.31 112.62 1u4a h LEU 75 Ca 0.07 -0.27 0.03 0.00 0.09 0.00 0.00 57.88 57.81 1u4a h LEU 75 Cb 0.01 -0.09 -0.05 0.00 0.09 0.00 0.00 40.66 40.61 1u4a h LEU 75 CO -0.01 1.13 0.57 -0.33 0.09 0.00 0.00 178.44 179.89 1u4a h GLU 76 N 0.09 1.07 0.00 1.13 3.07 -0.26 -3.43 114.58 116.25 1u4a h GLU 76 Ca -0.07 -0.06 -0.30 0.00 -0.50 0.00 0.00 59.36 58.43 1u4a h GLU 76 Cb 1.70 -0.24 0.14 0.00 -0.84 0.00 0.00 28.75 29.52 1u4a h GLU 76 CO 0.16 0.71 0.13 -1.33 -1.40 0.00 0.00 179.01 177.28 1u4a n MET 77 N -4.53 -2.27 0.18 2.33 2.81 -1.06 -5.04 117.12 109.53 1u4a n MET 77 Ca 0.11 -1.35 0.00 0.00 -1.81 0.00 0.00 57.70 54.65 1u4a n MET 77 Cb 0.09 -1.18 0.00 0.00 -0.71 0.00 0.00 33.22 31.42 1u4a n MET 77 CO 0.00 0.00 0.00 -0.85 1.51 0.00 0.00 175.97 176.63 1u4a n GLU 78 N -3.81 0.00 -0.74 0.03 0.28 -1.26 -4.98 120.64 110.15 1u4a n GLU 78 Ca 0.12 0.00 0.02 0.00 -0.16 0.00 0.00 57.16 57.14 1u4a n GLU 78 Cb 0.44 0.00 0.03 0.00 1.43 0.00 0.00 31.44 33.34 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 -3.42 0.62 -3.08 -1.84 9.92 -1.26 -3.63 116.55 113.85 1u4a n ASP 79 Ca 0.00 -2.21 0.03 0.00 -0.53 0.00 0.00 54.79 52.07 1u4a n ASP 79 Cb 0.00 -0.27 -0.00 0.00 -0.64 0.00 0.00 41.12 40.21 1u4a n ASP 79 CO 0.00 0.00 0.00 -1.61 0.13 0.00 0.00 177.20 175.72 1u4a s GLU 80 N -0.47 0.50 -0.26 -1.24 2.02 -1.08 -4.46 118.70 113.71 1u4a s GLU 80 Ca 0.15 0.03 0.03 0.00 0.02 0.00 0.00 54.97 55.19 1u4a s GLU 80 Cb 0.16 0.11 0.06 0.00 0.10 0.00 0.00 34.13 34.56 1u4a s GLU 80 CO -0.05 -0.79 -0.08 0.34 0.02 0.00 0.00 175.26 174.70 1u4a s ASP 81 N 2.26 4.34 -0.18 -0.19 -1.08 -0.88 -4.93 116.67 116.01 1u4a s ASP 81 Ca 0.16 -1.41 -0.18 0.00 -0.52 0.00 0.00 52.55 50.60 1u4a s ASP 81 Cb -0.03 -1.47 -0.03 0.00 -1.46 0.00 0.00 42.92 39.93 1u4a s ASP 81 CO -0.16 -0.22 0.51 0.42 0.52 0.00 0.00 175.17 176.25 1u4a s THR 82 N 1.16 5.13 -0.03 1.71 -4.23 -1.26 -1.75 115.64 116.36 1u4a s THR 82 Ca -0.07 0.94 -0.08 0.00 -1.18 0.00 0.00 61.69 61.31 1u4a s THR 82 Cb -0.20 -3.83 0.01 0.00 1.34 0.00 0.00 72.50 69.82 1u4a s THR 82 CO -0.06 0.21 0.18 0.27 -0.54 0.00 0.00 174.62 174.68 1u4a s ILE 83 N 1.42 0.05 -0.37 2.99 -5.25 -1.22 -4.30 121.20 114.52 1u4a s ILE 83 Ca 0.24 -0.42 -0.07 0.00 -0.99 0.00 0.00 60.65 59.42 1u4a s ILE 83 Cb -0.15 -0.40 0.06 0.00 2.95 0.00 0.00 42.46 44.92 1u4a s ILE 83 CO 0.10 -0.23 0.16 -1.81 -1.79 0.00 0.00 174.94 171.37 1u4a s ASP 84 N -0.84 5.39 -0.41 4.36 1.11 0.90 -2.05 116.67 125.14 1u4a s ASP 84 Ca -0.09 -1.36 -0.28 0.00 0.18 0.00 0.00 52.55 51.00 1u4a s ASP 84 Cb -0.05 -1.90 0.02 0.00 1.07 0.00 0.00 42.92 42.07 1u4a s ASP 84 CO 0.01 -0.41 1.08 0.54 1.18 0.00 0.00 175.17 177.57 1u4a s VAL 85 N 1.37 4.37 0.29 -1.27 0.11 -0.71 -1.22 120.40 123.35 1u4a s VAL 85 Ca 0.01 1.38 0.02 0.00 -2.93 0.00 0.00 61.98 60.45 1u4a s VAL 85 Cb -0.21 -4.50 -0.03 0.00 -1.53 0.00 0.00 36.38 30.11 1u4a s VAL 85 CO 0.02 -0.76 0.46 -0.36 -3.33 0.00 0.00 175.10 171.13 1u4a s PHE 86 N 4.01 3.48 0.03 1.54 0.40 0.66 -2.65 117.98 125.46 1u4a s PHE 86 Ca 0.45 0.24 0.00 0.00 -0.60 0.00 0.00 56.93 57.03 1u4a s PHE 86 Cb -0.10 -1.79 -0.02 0.00 0.51 0.00 0.00 43.02 41.62 1u4a s PHE 86 CO 0.24 0.27 -0.04 -0.65 0.70 0.00 0.00 175.22 175.74 1u4a s GLN 87 N -4.01 0.40 0.24 0.44 1.11 -1.26 -2.76 119.66 113.82 1u4a s GLN 87 Ca 0.38 -0.74 0.11 0.00 0.01 0.00 0.00 55.36 55.11 1u4a s GLN 87 Cb -0.10 0.05 -0.05 0.00 -1.01 0.00 0.00 33.01 31.90 1u4a s GLN 87 CO 0.32 -0.04 -0.15 -0.65 0.01 0.00 0.00 175.29 174.79 1u4a s GLN 88 N -1.89 1.84 -1.71 2.91 -0.21 -1.26 -4.52 119.66 114.82 1u4a s GLN 88 Ca -0.11 -1.54 -0.01 0.00 0.02 0.00 0.00 55.36 53.72 1u4a s GLN 88 Cb -0.07 -1.95 0.00 0.00 1.00 0.00 0.00 33.01 31.99 1u4a s GLN 88 CO -0.02 0.38 0.19 1.04 -2.12 0.00 0.00 175.29 174.75 1u4a n GLN 89 N -0.33 -2.67 0.05 2.91 6.02 -1.26 -4.75 117.38 117.35 1u4a n GLN 89 Ca -0.08 0.98 0.00 0.00 -0.01 0.00 0.00 57.00 57.88 1u4a n GLN 89 Cb 0.58 -5.69 0.00 0.00 1.02 0.00 0.00 30.24 26.15 1u4a n GLN 89 CO 0.00 0.00 0.00 2.41 -1.01 0.00 0.00 177.06 178.46 1u4a n THR 90 N -4.18 0.00 -3.73 5.09 -1.04 -1.26 -5.06 114.28 104.10 1u4a n THR 90 Ca -0.21 0.00 -0.30 0.00 -2.04 0.00 0.00 64.05 61.51 1u4a n THR 90 Cb 0.67 -0.43 -0.15 0.00 -1.82 0.00 0.00 70.33 68.60 1u4a n THR 90 CO 0.00 0.00 0.00 -0.83 -0.64 0.00 0.00 175.07 173.60 1u4a s GLY 91 N -4.57 1.22 0.00 3.41 0.00 -1.26 -5.19 107.32 100.92 1u4a s GLY 91 Ca 0.00 -1.89 0.00 0.00 0.00 0.00 0.00 44.72 42.83 1u4a s GLY 91 CO 0.00 1.59 0.00 0.61 0.00 0.00 0.00 173.10 175.30