#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 4.19 0.08 1.20 1.11 -1.26 -5.08 116.67 116.91 1u4a s ASP 15 Ca 0.00 -2.87 -0.09 0.00 0.18 0.00 0.00 52.55 49.77 1u4a s ASP 15 Cb 0.00 -1.50 -0.00 0.00 1.07 0.00 0.00 42.92 42.49 1u4a s ASP 15 CO 0.00 -0.25 0.19 -1.00 1.18 0.00 0.00 175.17 175.29 1u4a s HIS 16 N -0.07 0.14 -0.24 4.23 3.76 -1.26 -4.89 115.29 116.96 1u4a s HIS 16 Ca 0.17 -0.53 -0.10 0.00 -0.15 0.00 0.00 55.06 54.45 1u4a s HIS 16 Cb -0.25 -0.06 -0.05 0.00 1.11 0.00 0.00 32.58 33.33 1u4a s HIS 16 CO -0.01 -0.52 0.14 0.96 -0.85 0.00 0.00 174.74 174.47 1u4a s ILE 17 N -3.61 5.21 -0.42 0.60 -4.36 -1.11 -4.69 121.20 112.82 1u4a s ILE 17 Ca 0.03 0.13 -0.21 0.00 -0.26 0.00 0.00 60.65 60.33 1u4a s ILE 17 Cb 0.04 -3.42 0.02 0.00 1.25 0.00 0.00 42.46 40.34 1u4a s ILE 17 CO -0.10 0.35 0.68 0.21 0.24 0.00 0.00 174.94 176.32 1u4a s ASN 18 N 1.08 6.37 -0.19 4.36 3.84 -0.57 -3.19 114.94 126.64 1u4a s ASN 18 Ca 0.07 -0.17 -0.04 0.00 0.21 0.00 0.00 52.86 52.93 1u4a s ASN 18 Cb -0.14 -2.34 -0.02 0.00 -0.55 0.00 0.00 41.25 38.20 1u4a s ASN 18 CO 0.04 -0.77 -0.03 -0.76 -2.79 0.00 0.00 177.10 172.80 1u4a s LEU 19 N 2.92 3.15 -0.51 3.21 1.43 -0.57 -2.34 118.68 125.98 1u4a s LEU 19 Ca 0.25 -0.23 -0.18 0.00 -1.03 0.00 0.00 54.13 52.94 1u4a s LEU 19 Cb -0.14 -1.78 0.07 0.00 0.03 0.00 0.00 46.19 44.37 1u4a s LEU 19 CO 0.19 0.08 0.57 -0.54 0.23 0.00 0.00 176.35 176.88 1u4a s LYS 20 N 0.90 3.07 -0.25 1.70 1.02 0.16 -1.50 119.74 124.83 1u4a s LYS 20 Ca 0.00 -1.08 -0.21 0.00 0.02 0.00 0.00 55.97 54.71 1u4a s LYS 20 Cb -0.14 -4.13 -0.02 0.00 -0.52 0.00 0.00 37.83 33.02 1u4a s LYS 20 CO 0.02 -1.21 0.64 0.08 -0.92 0.00 0.00 175.35 173.96 1u4a s VAL 21 N 2.36 4.98 -0.51 3.17 1.01 -0.42 -1.78 120.40 129.19 1u4a s VAL 21 Ca 0.12 1.16 0.02 0.00 0.00 0.00 0.00 61.98 63.28 1u4a s VAL 21 Cb -0.21 -3.95 0.13 0.00 0.00 0.00 0.00 36.38 32.35 1u4a s VAL 21 CO 0.10 0.02 0.26 0.00 0.00 0.00 0.00 175.10 175.48 1u4a s ALA 22 N 2.51 3.30 0.73 5.51 0.00 0.09 -2.47 121.76 131.43 1u4a s ALA 22 Ca 0.27 -3.13 -0.12 0.00 0.00 0.00 0.00 51.96 48.99 1u4a s ALA 22 Cb -0.15 -2.25 0.03 0.00 0.00 0.00 0.00 23.12 20.75 1u4a s ALA 22 CO 0.08 -1.98 1.12 0.20 0.00 0.00 0.00 175.76 175.19 1u4a s GLY 23 N 0.20 1.62 -0.19 0.00 0.00 -1.04 -3.09 107.32 104.81 1u4a s GLY 23 Ca 0.16 -0.43 -0.04 0.00 0.00 0.00 0.00 44.72 44.41 1u4a s GLY 23 CO -0.02 -0.03 3.03 -0.18 0.00 0.00 0.00 173.10 175.90 1u4a n GLN 24 N -3.09 2.04 -1.66 2.90 7.27 -1.20 -3.87 117.38 119.78 1u4a n GLN 24 Ca 0.07 -1.45 -0.01 0.00 0.07 0.00 0.00 57.00 55.68 1u4a n GLN 24 Cb 0.58 -1.93 0.01 0.00 2.41 0.00 0.00 30.24 31.31 1u4a n GLN 24 CO 0.00 0.00 0.00 -0.25 0.07 0.00 0.00 177.06 176.88 1u4a n ASP 25 N 1.63 0.17 -2.48 1.69 8.00 -1.26 -4.99 116.55 119.32 1u4a n ASP 25 Ca 0.40 -2.03 -0.20 0.00 0.71 0.00 0.00 54.79 53.67 1u4a n ASP 25 Cb 0.72 -0.03 -0.00 0.00 -0.02 0.00 0.00 41.12 41.79 1u4a n ASP 25 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1u4a n GLY 26 N -0.04 -0.50 3.43 0.44 0.00 -1.25 -4.98 105.19 102.28 1u4a n GLY 26 Ca -0.07 0.01 -0.33 0.00 0.00 0.00 0.00 46.02 45.63 1u4a n GLY 26 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1u4a s SER 27 N -2.12 4.00 -0.26 1.61 0.15 -1.26 -5.06 113.70 110.76 1u4a s SER 27 Ca 0.03 -0.26 -0.03 0.00 0.70 0.00 0.00 55.95 56.40 1u4a s SER 27 Cb -0.02 -1.19 0.11 0.00 -1.71 0.00 0.00 66.02 63.22 1u4a s SER 27 CO 0.04 0.26 0.22 0.68 1.20 0.00 0.00 173.24 175.64 1u4a s VAL 28 N -0.24 -0.27 0.00 4.45 -7.23 -1.26 -2.50 120.40 113.34 1u4a s VAL 28 Ca 0.01 -0.42 0.06 0.00 -1.81 0.00 0.00 61.98 59.82 1u4a s VAL 28 Cb -0.13 -0.86 -0.02 0.00 0.56 0.00 0.00 36.38 35.93 1u4a s VAL 28 CO 0.03 -0.44 -0.20 -0.69 -0.31 0.00 0.00 175.10 173.49 1u4a s VAL 29 N 2.27 1.55 -0.47 1.32 1.01 -1.03 -4.98 120.40 120.07 1u4a s VAL 29 Ca 0.08 -0.93 -0.12 0.00 0.00 0.00 0.00 61.98 61.01 1u4a s VAL 29 Cb -0.15 -1.31 0.10 0.00 0.00 0.00 0.00 36.38 35.02 1u4a s VAL 29 CO -0.26 0.36 0.36 0.00 0.00 0.00 0.00 175.10 175.56 1u4a s GLN 30 N -0.67 2.74 -0.06 2.72 -2.07 -1.26 -1.31 119.66 119.75 1u4a s GLN 30 Ca 0.07 -1.56 -0.04 0.00 -1.82 0.00 0.00 55.36 52.01 1u4a s GLN 30 Cb -0.08 -4.00 -0.04 0.00 -1.09 0.00 0.00 33.01 27.80 1u4a s GLN 30 CO 0.00 -1.11 0.14 -0.06 -1.32 0.00 0.00 175.29 172.94 1u4a s PHE 31 N 1.49 3.50 -0.05 9.60 0.08 -0.56 -4.86 117.98 127.18 1u4a s PHE 31 Ca 0.04 0.39 0.06 0.00 0.12 0.00 0.00 56.93 57.54 1u4a s PHE 31 Cb -0.25 -1.85 -0.01 0.00 -0.57 0.00 0.00 43.02 40.33 1u4a s PHE 31 CO 0.03 0.66 -0.25 -1.59 -0.10 0.00 0.00 175.22 173.96 1u4a s LYS 32 N -1.49 2.47 0.38 0.44 -2.85 -1.26 -1.51 119.74 115.93 1u4a s LYS 32 Ca 0.21 -0.91 0.06 0.00 -1.00 0.00 0.00 55.97 54.33 1u4a s LYS 32 Cb -0.12 -2.14 -0.02 0.00 -2.06 0.00 0.00 37.83 33.48 1u4a s LYS 32 CO 0.11 0.42 0.21 0.96 0.10 0.00 0.00 175.35 177.15 1u4a s ILE 33 N -0.25 0.26 0.61 3.79 -4.36 -1.19 -4.93 121.20 115.12 1u4a s ILE 33 Ca -0.01 -2.00 -0.12 0.00 -0.26 0.00 0.00 60.65 58.26 1u4a s ILE 33 Cb -0.13 -2.39 -0.04 0.00 1.25 0.00 0.00 42.46 41.15 1u4a s ILE 33 CO 0.03 0.00 1.03 -1.59 0.24 0.00 0.00 174.94 174.65 1u4a s LYS 34 N -3.54 3.60 -0.54 0.37 0.00 -1.26 -2.76 119.74 115.61 1u4a s LYS 34 Ca 0.31 0.78 -0.02 0.00 0.00 0.00 0.00 55.97 57.05 1u4a s LYS 34 Cb 0.02 -2.08 0.28 0.00 0.00 0.00 0.00 37.83 36.05 1u4a s LYS 34 CO 0.22 -0.57 2.18 -2.13 0.00 0.00 0.00 175.35 175.05 1u4a n ARG 35 N -2.66 2.35 -2.05 1.78 0.00 -1.26 -4.12 116.66 110.71 1u4a n ARG 35 Ca 0.06 -2.57 -0.02 0.00 -0.00 0.00 0.00 57.85 55.32 1u4a n ARG 35 Cb 0.54 -2.04 0.04 0.00 0.00 0.00 0.00 32.46 31.00 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 -0.08 -0.34 -3.77 -0.14 -0.00 -1.26 -4.98 115.22 104.65 1u4a n HIS 36 Ca 0.48 -1.27 -0.13 0.00 0.46 0.00 0.00 57.72 57.27 1u4a n HIS 36 Cb 0.54 0.53 -0.11 0.00 -0.12 0.00 0.00 29.99 30.84 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 -0.87 0.01 1.20 3.57 -1.32 -1.26 -5.17 115.64 111.81 1u4a s THR 37 Ca 0.16 -0.10 -0.16 0.00 -1.21 0.00 0.00 61.69 60.37 1u4a s THR 37 Cb 0.29 -0.46 0.29 0.00 -1.51 0.00 0.00 72.50 71.11 1u4a s THR 37 CO -0.08 -0.06 1.04 -2.16 -2.21 0.00 0.00 174.62 171.15 1u4a s PRO 38 N -0.13 -1.20 0.61 7.08 0.04 -1.26 -4.86 135.00 135.29 1u4a s PRO 38 Ca -0.03 0.38 0.31 0.00 0.04 0.00 0.00 61.00 61.70 1u4a s PRO 38 Cb -0.03 -1.56 1.72 0.00 0.04 0.00 0.00 34.50 34.67 1u4a s PRO 38 CO 0.01 -3.79 2.08 -0.07 0.04 0.00 0.00 177.00 175.27 1u4a h LEU 39 N -2.65 0.00 -0.98 -3.56 3.38 -1.29 -2.08 115.31 108.13 1u4a h LEU 39 Ca -0.53 0.00 0.20 0.00 0.09 0.00 0.00 57.88 57.64 1u4a h LEU 39 Cb 1.33 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 41.97 1u4a h LEU 39 CO 0.44 0.00 0.57 -1.28 0.09 0.00 0.00 178.44 178.26 1u4a h SER 40 N 0.00 0.69 0.76 -0.43 0.87 -1.81 0.15 113.55 113.77 1u4a h SER 40 Ca 0.08 0.11 -0.03 0.00 -1.23 0.00 0.00 61.79 60.71 1u4a h SER 40 Cb 0.54 -0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.49 1u4a h SER 40 CO -0.00 0.21 -0.43 0.50 -0.53 0.00 0.00 176.83 176.58 1u4a h LYS 41 N 0.68 -1.06 -0.72 2.24 1.63 -1.70 0.34 116.57 117.97 1u4a h LYS 41 Ca 0.58 0.07 0.02 0.00 -0.85 0.00 0.00 60.65 60.47 1u4a h LYS 41 Cb 0.96 0.24 -0.04 0.00 -0.60 0.00 0.00 32.23 32.79 1u4a h LYS 41 CO -0.42 -0.71 0.47 1.25 -3.45 0.00 0.00 179.45 176.59 1u4a h LEU 42 N -1.10 0.80 0.46 5.20 7.12 -1.58 0.10 115.31 126.31 1u4a h LEU 42 Ca -0.10 -0.01 -0.02 0.00 0.13 0.00 0.00 57.88 57.87 1u4a h LEU 42 Cb 0.87 -0.19 0.00 0.00 -0.53 0.00 0.00 40.66 40.82 1u4a h LEU 42 CO 0.12 0.57 -0.22 -0.03 -0.13 0.00 0.00 178.44 178.75 1u4a h MET 43 N 0.94 -0.60 0.05 1.25 4.05 -0.58 0.15 114.93 120.19 1u4a h MET 43 Ca 0.27 0.04 -0.00 0.00 -0.28 0.00 0.00 59.70 59.73 1u4a h MET 43 Cb -0.06 0.14 0.00 0.00 -0.80 0.00 0.00 31.60 30.88 1u4a h MET 43 CO -0.08 -0.39 -0.02 0.87 0.23 0.00 0.00 176.91 177.52 1u4a h LYS 44 N -0.65 -0.07 -0.84 0.39 1.57 -0.16 0.19 116.57 116.99 1u4a h LYS 44 Ca -0.06 0.00 0.06 0.00 -1.87 0.00 0.00 60.65 58.78 1u4a h LYS 44 Cb 0.49 0.01 -0.06 0.00 0.08 0.00 0.00 32.23 32.76 1u4a h LYS 44 CO 0.10 -0.01 0.52 0.00 -0.57 0.00 0.00 179.45 179.49 1u4a h ALA 45 N 0.84 1.14 0.17 3.86 0.00 -0.77 0.33 119.26 124.84 1u4a h ALA 45 Ca -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1u4a h ALA 45 Cb 0.09 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.65 1u4a h ALA 45 CO 0.01 0.27 -0.08 -0.92 0.00 0.00 0.00 179.25 178.53 1u4a h TYR 46 N 0.96 -0.21 -0.57 0.00 3.20 -0.46 -2.04 116.97 117.86 1u4a h TYR 46 Ca 0.36 -0.00 0.02 0.00 3.14 0.00 0.00 58.73 62.24 1u4a h TYR 46 Cb 0.15 0.07 -0.03 0.00 1.54 0.00 0.00 36.73 38.45 1u4a h TYR 46 CO -0.03 0.20 0.36 0.77 -1.64 0.00 0.00 178.16 177.81 1u4a h SER 47 N -0.71 0.59 -0.45 -2.11 0.02 -0.47 0.29 113.55 110.72 1u4a h SER 47 Ca -0.02 -0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.93 1u4a h SER 47 Cb 0.50 -0.13 -0.02 0.00 0.14 0.00 0.00 62.40 62.89 1u4a h SER 47 CO 0.04 0.42 0.30 -0.08 -1.14 0.00 0.00 176.83 176.36 1u4a h GLU 48 N 0.71 0.59 -0.28 3.45 4.81 -0.40 0.84 114.58 124.30 1u4a h GLU 48 Ca 0.22 -0.04 -0.09 0.00 -0.13 0.00 0.00 59.36 59.33 1u4a h GLU 48 Cb -0.02 -0.13 -0.01 0.00 0.63 0.00 0.00 28.75 29.21 1u4a h GLU 48 CO -0.08 0.39 -0.21 -0.09 -0.73 0.00 0.00 179.01 178.29 1u4a h ARG 49 N 0.60 0.51 0.00 1.92 1.12 -1.01 -3.36 114.38 114.16 1u4a h ARG 49 Ca 0.16 -0.18 0.00 0.00 -1.11 0.00 0.00 59.98 58.86 1u4a h ARG 49 Cb -0.07 -0.04 0.00 0.00 -0.01 0.00 0.00 29.97 29.85 1u4a h ARG 49 CO -0.04 0.69 0.00 1.04 -3.11 0.00 0.00 179.97 178.56 1u4a n GLN 50 N -4.14 0.00 0.00 0.20 1.13 0.06 -5.02 117.38 109.60 1u4a n GLN 50 Ca -0.00 0.21 0.00 0.00 -1.94 0.00 0.00 57.00 55.27 1u4a n GLN 50 Cb 0.38 -0.84 0.00 0.00 0.11 0.00 0.00 30.24 29.90 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 1.53 0.00 0.00 1.08 0.00 0.25 -5.09 105.19 102.96 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 -4.71 0.99 4.77 -0.95 -5.06 117.00 112.04 1u4a n LEU 52 Ca 0.00 0.00 -0.26 0.00 -0.03 0.00 0.00 56.01 55.72 1u4a n LEU 52 Cb 0.00 0.00 -0.08 0.00 -2.33 0.00 0.00 43.42 41.01 1u4a n LEU 52 CO 0.00 0.00 -0.19 -0.44 -1.33 0.00 0.00 177.39 175.43 1u4a s SER 53 N 0.35 4.25 -0.28 -1.43 0.01 -1.26 -4.70 113.70 110.63 1u4a s SER 53 Ca 0.00 -1.21 0.12 0.00 1.31 0.00 0.00 55.95 56.16 1u4a s SER 53 Cb 0.00 -0.35 0.73 0.00 0.21 0.00 0.00 66.02 66.61 1u4a s SER 53 CO 0.00 -0.56 1.73 1.15 0.41 0.00 0.00 173.24 175.97 1u4a n MET 54 N -1.18 3.84 -0.26 12.44 0.00 -1.26 -4.25 117.12 126.45 1u4a n MET 54 Ca -0.04 -3.09 0.01 0.00 0.00 0.00 0.00 57.70 54.58 1u4a n MET 54 Cb 0.65 -2.17 0.01 0.00 0.00 0.00 0.00 33.22 31.72 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 -0.06 0.24 -2.75 3.17 5.12 -1.26 -4.95 116.66 116.16 1u4a n ARG 55 Ca 0.35 -0.94 -0.05 0.00 -1.93 0.00 0.00 57.85 55.28 1u4a n ARG 55 Cb 1.26 -0.59 0.02 0.00 -1.16 0.00 0.00 32.46 31.99 1u4a n ARG 55 CO 0.00 0.00 0.00 0.94 -1.93 0.00 0.00 177.63 176.64 1u4a n GLN 56 N -0.12 0.57 -3.87 5.56 7.27 -1.26 -5.15 117.38 120.38 1u4a n GLN 56 Ca 0.01 -1.93 -0.09 0.00 0.07 0.00 0.00 57.00 55.05 1u4a n GLN 56 Cb 0.60 -1.41 -0.08 0.00 2.41 0.00 0.00 30.24 31.76 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 0.84 0.13 -0.20 1.69 -1.09 -1.26 -4.73 121.20 116.58 1u4a s ILE 57 Ca 0.30 -1.10 -0.04 0.00 -2.23 0.00 0.00 60.65 57.58 1u4a s ILE 57 Cb 0.05 -1.18 0.08 0.00 -1.58 0.00 0.00 42.46 39.83 1u4a s ILE 57 CO -0.09 -0.61 0.17 -0.60 -1.23 0.00 0.00 174.94 172.58 1u4a s ARG 58 N -3.36 0.15 0.10 2.79 6.06 -0.93 -4.98 118.95 118.78 1u4a s ARG 58 Ca 0.01 0.03 0.03 0.00 -2.50 0.00 0.00 55.73 53.31 1u4a s ARG 58 Cb 0.03 -1.43 -0.04 0.00 0.06 0.00 0.00 34.95 33.57 1u4a s ARG 58 CO -0.08 -0.70 0.10 -0.06 -2.50 0.00 0.00 175.30 172.06 1u4a s PHE 59 N 2.24 3.20 -0.09 5.12 0.40 -1.07 0.21 117.98 127.99 1u4a s PHE 59 Ca 0.05 0.06 -0.07 0.00 -0.60 0.00 0.00 56.93 56.38 1u4a s PHE 59 Cb -0.16 -1.60 0.03 0.00 0.51 0.00 0.00 43.02 41.80 1u4a s PHE 59 CO -0.13 0.52 0.23 1.03 0.70 0.00 0.00 175.22 177.57 1u4a s ARG 60 N -2.56 0.24 -0.72 0.44 0.52 0.21 0.27 118.95 117.33 1u4a s ARG 60 Ca 0.30 0.37 -0.17 0.00 -0.52 0.00 0.00 55.73 55.72 1u4a s ARG 60 Cb -0.12 0.05 0.15 0.00 0.52 0.00 0.00 34.95 35.55 1u4a s ARG 60 CO 0.23 -0.07 0.76 0.12 0.02 0.00 0.00 175.30 176.36 1u4a s PHE 61 N 0.47 3.33 -1.39 -0.53 5.36 0.16 -0.55 117.98 124.84 1u4a s PHE 61 Ca -0.03 -1.45 -0.08 0.00 -0.96 0.00 0.00 56.93 54.41 1u4a s PHE 61 Cb -0.04 -3.96 0.05 0.00 -0.34 0.00 0.00 43.02 38.73 1u4a s PHE 61 CO -0.02 -1.18 0.57 -0.25 -1.46 0.00 0.00 175.22 172.88 1u4a n ASP 62 N 5.36 -4.57 0.00 6.13 9.92 -1.26 -1.42 116.55 130.71 1u4a n ASP 62 Ca 0.04 -0.39 0.00 0.00 -0.53 0.00 0.00 54.79 53.91 1u4a n ASP 62 Cb 0.45 -3.73 0.00 0.00 -0.64 0.00 0.00 41.12 37.20 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 -1.33 1.37 3.62 0.44 0.00 -1.26 -5.07 105.19 102.96 1u4a n GLY 63 Ca -0.04 -0.02 -0.43 0.00 0.00 0.00 0.00 46.02 45.53 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 3.78 0.34 1.61 0.74 -0.51 -4.99 119.66 120.63 1u4a s GLN 64 Ca 0.00 1.11 -0.29 0.00 0.05 0.00 0.00 55.36 56.23 1u4a s GLN 64 Cb 0.00 -3.94 -0.11 0.00 1.10 0.00 0.00 33.01 30.06 1u4a s GLN 64 CO 0.00 -1.30 1.55 -2.30 -0.55 0.00 0.00 175.29 172.69 1u4a n PRO 65 N 7.63 2.73 -3.83 1.67 -0.02 -1.26 0.39 135.00 142.30 1u4a n PRO 65 Ca 0.15 0.96 -0.09 0.00 -2.02 0.00 0.00 63.50 62.50 1u4a n PRO 65 Cb 0.47 -2.73 -0.07 0.00 -0.02 0.00 0.00 33.50 31.15 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 -0.57 0.13 0.31 4.25 -4.36 0.14 -4.86 121.20 116.24 1u4a s ILE 66 Ca 0.58 -1.05 0.04 0.00 -0.26 0.00 0.00 60.65 59.96 1u4a s ILE 66 Cb -0.48 -1.22 -0.03 0.00 1.25 0.00 0.00 42.46 41.98 1u4a s ILE 66 CO 0.56 -0.58 0.20 0.20 0.24 0.00 0.00 174.94 175.56 1u4a s ASN 67 N -2.66 1.54 -1.14 4.36 0.02 -1.26 -2.58 114.94 113.21 1u4a s ASN 67 Ca 0.02 -1.63 -0.23 0.00 -1.02 0.00 0.00 52.86 50.00 1u4a s ASN 67 Cb 0.03 0.47 -0.10 0.00 0.02 0.00 0.00 41.25 41.67 1u4a s ASN 67 CO -0.09 -0.96 1.96 -1.83 0.02 0.00 0.00 177.10 176.20 1u4a s GLU 68 N -3.70 2.37 0.00 -0.60 -1.05 -1.26 -2.87 118.70 111.59 1u4a s GLU 68 Ca 0.37 -1.00 0.00 0.00 -0.15 0.00 0.00 54.97 54.19 1u4a s GLU 68 Cb 0.04 -5.20 0.00 0.00 -0.44 0.00 0.00 34.13 28.53 1u4a s GLU 68 CO 0.20 -4.07 0.00 -2.37 0.95 0.00 0.00 175.26 169.98 1u4a n THR 69 N 7.93 0.00 -0.71 1.83 5.66 -1.26 -4.51 114.28 123.22 1u4a n THR 69 Ca 0.44 0.00 -0.33 0.00 -3.05 0.00 0.00 64.05 61.11 1u4a n THR 69 Cb 0.47 0.00 0.16 0.00 -1.55 0.00 0.00 70.33 69.40 1u4a n THR 69 CO 0.00 0.00 0.00 -0.67 -3.05 0.00 0.00 175.07 171.35 1u4a n ASP 70 N -0.05 -2.35 0.13 1.09 2.03 -1.14 -4.54 116.55 111.73 1u4a n ASP 70 Ca 0.00 -0.01 0.00 0.00 0.52 0.00 0.00 54.79 55.30 1u4a n ASP 70 Cb 0.00 -1.01 0.00 0.00 -0.72 0.00 0.00 41.12 39.39 1u4a n ASP 70 CO 0.00 0.00 0.00 0.35 -1.92 0.00 0.00 177.20 175.63 1u4a n THR 71 N -4.19 0.00 -0.27 5.18 -2.24 -1.26 -0.97 114.28 110.53 1u4a n THR 71 Ca 0.02 0.00 0.05 0.00 -2.27 0.00 0.00 64.05 61.85 1u4a n THR 71 Cb 0.60 0.00 0.15 0.00 -2.10 0.00 0.00 70.33 68.98 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 0.06 -0.55 -0.78 0.11 -1.98 0.25 132.00 129.12 1u4a h PRO 72 Ca 0.00 -0.00 -0.11 0.00 0.11 0.00 0.00 66.00 66.00 1u4a h PRO 72 Cb 0.00 -0.01 -0.02 0.00 0.11 0.00 0.00 31.00 31.08 1u4a h PRO 72 CO 0.00 0.04 -0.08 0.00 -0.21 0.00 0.00 178.00 177.75 1u4a h ALA 73 N 1.76 0.74 -0.56 -0.75 0.00 -2.00 -2.26 119.26 116.19 1u4a h ALA 73 Ca 0.42 -0.34 0.05 0.00 0.00 0.00 0.00 54.91 55.04 1u4a h ALA 73 Cb 0.73 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.29 1u4a h ALA 73 CO -0.73 0.64 0.37 0.37 0.00 0.00 0.00 179.25 179.90 1u4a h GLN 74 N 0.90 0.56 -0.01 0.00 -0.00 -0.99 -0.99 115.11 114.58 1u4a h GLN 74 Ca 0.14 -0.03 -0.18 0.00 -0.00 0.00 0.00 58.65 58.58 1u4a h GLN 74 Cb 0.65 -0.13 -0.01 0.00 0.00 0.00 0.00 27.48 27.99 1u4a h GLN 74 CO 0.04 0.37 -0.81 1.25 0.00 0.00 0.00 178.83 179.68 1u4a h LEU 75 N 0.58 0.22 -0.69 -2.39 5.85 -0.43 -3.23 115.31 115.22 1u4a h LEU 75 Ca 0.23 -0.17 0.05 0.00 0.84 0.00 0.00 57.88 58.83 1u4a h LEU 75 Cb 0.20 -0.07 -0.05 0.00 0.37 0.00 0.00 40.66 41.11 1u4a h LEU 75 CO -0.07 0.94 0.41 -0.08 -0.34 0.00 0.00 178.44 179.30 1u4a h GLU 76 N 0.11 0.74 -7.09 1.25 4.57 -0.60 -3.42 114.58 110.13 1u4a h GLU 76 Ca -0.03 -0.04 -0.47 0.00 -1.18 0.00 0.00 59.36 57.63 1u4a h GLU 76 Cb 1.42 -0.17 0.03 0.00 -0.16 0.00 0.00 28.75 29.87 1u4a h GLU 76 CO 0.12 0.49 0.39 0.00 -1.18 0.00 0.00 179.01 178.83 1u4a s MET 77 N -6.10 3.72 0.00 1.92 0.23 -1.09 -4.97 119.30 113.01 1u4a s MET 77 Ca -0.13 1.34 0.00 0.00 -1.03 0.00 0.00 55.69 55.87 1u4a s MET 77 Cb 0.16 -2.08 0.00 0.00 -1.53 0.00 0.00 34.83 31.38 1u4a s MET 77 CO 0.76 -0.50 0.00 -0.85 -2.03 0.00 0.00 175.02 172.40 1u4a n GLU 78 N -1.15 0.00 0.01 3.16 0.28 -1.26 -4.98 120.64 116.71 1u4a n GLU 78 Ca 0.09 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.09 1u4a n GLU 78 Cb 0.53 -0.34 0.00 0.00 1.43 0.00 0.00 31.44 33.06 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 -1.94 0.21 -4.70 -1.84 2.03 -1.26 -3.85 116.55 105.20 1u4a n ASP 79 Ca 0.00 0.04 -0.38 0.00 0.52 0.00 0.00 54.79 54.98 1u4a n ASP 79 Cb 0.03 -0.05 -0.07 0.00 -0.72 0.00 0.00 41.12 40.31 1u4a n ASP 79 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 1u4a s GLU 80 N -1.23 4.23 -0.16 -0.67 2.02 -1.26 -1.51 118.70 120.12 1u4a s GLU 80 Ca 0.00 0.21 -0.24 0.00 0.02 0.00 0.00 54.97 54.96 1u4a s GLU 80 Cb 0.00 -3.48 0.06 0.00 0.10 0.00 0.00 34.13 30.81 1u4a s GLU 80 CO 0.00 0.08 0.62 0.34 0.02 0.00 0.00 175.26 176.33 1u4a s ASP 81 N 0.80 -0.62 0.03 -0.19 2.15 -0.99 -4.96 116.67 112.89 1u4a s ASP 81 Ca 0.19 1.02 0.01 0.00 0.43 0.00 0.00 52.55 54.21 1u4a s ASP 81 Cb -0.14 0.99 -0.02 0.00 -0.30 0.00 0.00 42.92 43.45 1u4a s ASP 81 CO 0.07 -0.36 -0.06 0.42 -0.17 0.00 0.00 175.17 175.07 1u4a s THR 82 N -0.26 0.38 0.01 1.71 -4.23 -1.26 0.37 115.64 112.36 1u4a s THR 82 Ca -0.04 -0.94 -0.21 0.00 -1.18 0.00 0.00 61.69 59.32 1u4a s THR 82 Cb -0.03 -0.47 0.04 0.00 1.34 0.00 0.00 72.50 73.39 1u4a s THR 82 CO 0.04 -0.38 0.47 0.27 -0.54 0.00 0.00 174.62 174.49 1u4a s ILE 83 N -1.28 0.04 -0.13 2.99 -5.25 -0.74 -4.40 121.20 112.43 1u4a s ILE 83 Ca -0.11 -0.31 -0.02 0.00 -0.99 0.00 0.00 60.65 59.22 1u4a s ILE 83 Cb -0.09 -0.89 -0.03 0.00 2.95 0.00 0.00 42.46 44.40 1u4a s ILE 83 CO -0.00 -0.17 -0.05 1.51 -1.79 0.00 0.00 174.94 174.43 1u4a s ASP 84 N -1.69 4.70 -0.42 4.36 -4.77 0.29 -0.73 116.67 118.42 1u4a s ASP 84 Ca -0.08 -0.10 -0.08 0.00 -3.30 0.00 0.00 52.55 48.98 1u4a s ASP 84 Cb -0.02 -1.59 0.09 0.00 -1.09 0.00 0.00 42.92 40.31 1u4a s ASP 84 CO 0.02 0.23 0.25 0.54 0.70 0.00 0.00 175.17 176.91 1u4a s VAL 85 N -0.02 4.04 0.40 2.11 0.11 -1.18 -0.62 120.40 125.25 1u4a s VAL 85 Ca 0.00 -1.55 0.08 0.00 -2.93 0.00 0.00 61.98 57.58 1u4a s VAL 85 Cb -0.13 -3.54 -0.01 0.00 -1.53 0.00 0.00 36.38 31.17 1u4a s VAL 85 CO 0.03 -0.56 0.46 -0.36 -3.33 0.00 0.00 175.10 171.33 1u4a s PHE 86 N 1.37 2.81 -0.00 1.54 0.08 0.13 -3.24 117.98 120.66 1u4a s PHE 86 Ca 0.04 -0.41 0.01 0.00 0.12 0.00 0.00 56.93 56.69 1u4a s PHE 86 Cb -0.23 -2.20 -0.00 0.00 -0.57 0.00 0.00 43.02 40.01 1u4a s PHE 86 CO 0.01 -0.20 -0.04 -0.65 -0.10 0.00 0.00 175.22 174.24 1u4a s GLN 87 N -4.21 0.30 0.62 0.44 1.11 -1.26 -2.20 119.66 114.46 1u4a s GLN 87 Ca 0.50 -0.13 -0.04 0.00 0.01 0.00 0.00 55.36 55.70 1u4a s GLN 87 Cb -0.07 -0.29 0.04 0.00 -1.01 0.00 0.00 33.01 31.68 1u4a s GLN 87 CO 0.30 0.07 0.90 1.14 0.01 0.00 0.00 175.29 177.71 1u4a s GLN 88 N -0.06 2.51 0.13 2.91 1.03 -1.26 -5.05 119.66 119.88 1u4a s GLN 88 Ca 0.01 -0.36 -0.24 0.00 0.04 0.00 0.00 55.36 54.81 1u4a s GLN 88 Cb -0.02 -2.31 0.07 0.00 0.03 0.00 0.00 33.01 30.79 1u4a s GLN 88 CO -0.00 -0.91 0.67 -0.65 -2.54 0.00 0.00 175.29 171.86 1u4a s GLN 89 N -5.01 1.22 -0.91 9.60 -0.21 -1.26 -5.10 119.66 117.99 1u4a s GLN 89 Ca 0.57 -0.47 -0.02 0.00 0.02 0.00 0.00 55.36 55.46 1u4a s GLN 89 Cb -0.11 0.55 0.23 0.00 1.00 0.00 0.00 33.01 34.68 1u4a s GLN 89 CO 0.43 -0.53 0.86 2.41 -2.12 0.00 0.00 175.29 176.33 1u4a n THR 90 N -0.36 3.24 -2.99 -0.19 -1.04 -1.26 -5.06 114.28 106.63 1u4a n THR 90 Ca -0.14 -5.20 -0.40 0.00 -2.04 0.00 0.00 64.05 56.27 1u4a n THR 90 Cb 0.64 -2.35 -0.05 0.00 -1.82 0.00 0.00 70.33 66.75 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 -0.36 2.75 0.00 3.41 0.00 -1.26 -5.40 107.32 106.47 1u4a s GLY 91 Ca 0.29 0.25 0.00 0.00 0.00 0.00 0.00 44.72 45.26 1u4a s GLY 91 CO -0.10 1.15 0.00 0.61 0.00 0.00 0.00 173.10 174.76