#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 6.31 -0.00 6.41 -4.77 -1.26 -5.05 116.67 118.31 1u4a s ASP 15 Ca 0.00 0.07 -0.03 0.00 -3.30 0.00 0.00 52.55 49.29 1u4a s ASP 15 Cb 0.00 -2.26 -0.00 0.00 -1.09 0.00 0.00 42.92 39.57 1u4a s ASP 15 CO 0.00 -0.41 0.06 -1.00 0.70 0.00 0.00 175.17 174.52 1u4a s HIS 16 N 2.31 0.06 -0.19 2.11 3.76 -1.26 -4.72 115.29 117.37 1u4a s HIS 16 Ca 0.18 -0.13 -0.17 0.00 -0.15 0.00 0.00 55.06 54.79 1u4a s HIS 16 Cb -0.16 -0.06 -0.04 0.00 1.11 0.00 0.00 32.58 33.43 1u4a s HIS 16 CO 0.12 -0.16 0.44 0.96 -0.85 0.00 0.00 174.74 175.25 1u4a s ILE 17 N -0.86 5.17 -0.90 0.60 -4.36 0.50 -4.82 121.20 116.53 1u4a s ILE 17 Ca -0.09 0.81 -0.16 0.00 -0.26 0.00 0.00 60.65 60.94 1u4a s ILE 17 Cb -0.06 -3.77 0.17 0.00 1.25 0.00 0.00 42.46 40.05 1u4a s ILE 17 CO 0.00 0.24 0.99 0.20 0.24 0.00 0.00 174.94 176.61 1u4a s ASN 18 N 1.01 6.72 -0.20 4.36 -0.87 0.15 -3.32 114.94 122.80 1u4a s ASN 18 Ca 0.21 -2.40 -0.20 0.00 -1.57 0.00 0.00 52.86 48.91 1u4a s ASN 18 Cb -0.15 -2.31 -0.03 0.00 -0.02 0.00 0.00 41.25 38.74 1u4a s ASN 18 CO 0.09 -0.82 0.58 -0.76 -2.57 0.00 0.00 177.10 173.61 1u4a s LEU 19 N 1.48 4.14 -0.67 0.60 1.02 -1.03 -3.48 118.68 120.74 1u4a s LEU 19 Ca 0.27 0.76 -0.10 0.00 0.02 0.00 0.00 54.13 55.08 1u4a s LEU 19 Cb -0.07 -2.81 0.17 0.00 0.02 0.00 0.00 46.19 43.50 1u4a s LEU 19 CO -0.09 -0.24 0.57 -0.54 0.02 0.00 0.00 176.35 176.07 1u4a s LYS 20 N 1.80 3.03 -0.14 1.70 3.01 -0.74 -1.63 119.74 126.77 1u4a s LYS 20 Ca 0.27 -2.27 -0.24 0.00 -1.01 0.00 0.00 55.97 52.72 1u4a s LYS 20 Cb -0.16 -4.12 -0.02 0.00 -1.01 0.00 0.00 37.83 32.52 1u4a s LYS 20 CO 0.10 -1.24 0.77 0.08 0.51 0.00 0.00 175.35 175.57 1u4a s VAL 21 N 0.48 4.94 -0.29 3.17 1.01 -0.85 -1.74 120.40 127.13 1u4a s VAL 21 Ca 0.14 1.53 -0.08 0.00 0.00 0.00 0.00 61.98 63.57 1u4a s VAL 21 Cb -0.18 -4.09 -0.01 0.00 0.00 0.00 0.00 36.38 32.10 1u4a s VAL 21 CO -0.05 0.10 0.11 0.00 0.00 0.00 0.00 175.10 175.26 1u4a s ALA 22 N 1.75 3.20 0.38 5.51 0.00 0.12 -2.61 121.76 130.10 1u4a s ALA 22 Ca 0.37 -1.31 -0.18 0.00 0.00 0.00 0.00 51.96 50.84 1u4a s ALA 22 Cb -0.17 -2.23 -0.10 0.00 0.00 0.00 0.00 23.12 20.62 1u4a s ALA 22 CO 0.14 -0.75 0.85 0.20 0.00 0.00 0.00 175.76 176.20 1u4a s GLY 23 N 1.59 2.38 0.64 0.00 0.00 0.72 -1.57 107.32 111.08 1u4a s GLY 23 Ca 0.05 0.24 0.43 0.00 0.00 0.00 0.00 44.72 45.44 1u4a s GLY 23 CO 0.05 0.49 2.32 0.06 0.00 0.00 0.00 173.10 176.02 1u4a h GLN 24 N 2.12 0.00 -1.09 2.90 -0.00 -1.85 -2.28 115.11 114.92 1u4a h GLN 24 Ca -0.48 0.00 -0.28 0.00 -0.00 0.00 0.00 58.65 57.89 1u4a h GLN 24 Cb 1.18 0.00 -0.15 0.00 -0.00 0.00 0.00 27.48 28.50 1u4a h GLN 24 CO 0.63 0.00 0.35 -0.25 -0.00 0.00 0.00 178.83 179.56 1u4a n ASP 25 N -3.02 3.96 -3.66 0.06 9.92 -1.26 -4.84 116.55 117.71 1u4a n ASP 25 Ca -0.03 -2.86 -0.25 0.00 -0.53 0.00 0.00 54.79 51.12 1u4a n ASP 25 Cb 0.07 -0.74 0.07 0.00 -0.64 0.00 0.00 41.12 39.87 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 -0.22 -0.52 3.30 0.44 0.00 -0.86 -4.99 105.19 102.34 1u4a n GLY 26 Ca 0.30 0.23 -0.33 0.00 0.00 0.00 0.00 46.02 46.22 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 -3.43 3.76 -0.24 1.61 0.15 -1.19 -4.98 113.70 109.40 1u4a s SER 27 Ca 0.55 -0.42 -0.00 0.00 0.70 0.00 0.00 55.95 56.77 1u4a s SER 27 Cb -0.25 -1.57 0.03 0.00 -1.71 0.00 0.00 66.02 62.52 1u4a s SER 27 CO 0.76 0.12 -0.10 0.68 1.20 0.00 0.00 173.24 175.89 1u4a s VAL 28 N 0.62 2.57 -0.02 4.45 -7.23 -1.26 -0.20 120.40 119.33 1u4a s VAL 28 Ca -0.08 -1.12 0.01 0.00 -1.81 0.00 0.00 61.98 58.98 1u4a s VAL 28 Cb -0.16 -2.30 0.01 0.00 0.56 0.00 0.00 36.38 34.50 1u4a s VAL 28 CO 0.03 0.23 -0.02 -0.69 -0.31 0.00 0.00 175.10 174.33 1u4a s VAL 29 N 1.28 0.28 0.16 1.32 1.01 -1.07 -5.05 120.40 118.33 1u4a s VAL 29 Ca -0.00 -0.05 0.05 0.00 0.00 0.00 0.00 61.98 61.97 1u4a s VAL 29 Cb -0.16 -0.31 -0.04 0.00 0.00 0.00 0.00 36.38 35.87 1u4a s VAL 29 CO -0.06 0.13 0.14 0.00 0.00 0.00 0.00 175.10 175.30 1u4a s GLN 30 N 0.52 2.91 0.03 2.72 0.00 -1.26 -2.00 119.66 122.57 1u4a s GLN 30 Ca -0.05 -0.85 0.02 0.00 -0.00 0.00 0.00 55.36 54.47 1u4a s GLN 30 Cb -0.09 -2.66 -0.02 0.00 0.00 0.00 0.00 33.01 30.25 1u4a s GLN 30 CO -0.01 0.49 -0.07 -0.06 0.00 0.00 0.00 175.29 175.64 1u4a s PHE 31 N -1.73 0.62 -0.25 9.60 0.08 -0.65 -5.00 117.98 120.65 1u4a s PHE 31 Ca 0.31 -0.34 0.02 0.00 0.12 0.00 0.00 56.93 57.03 1u4a s PHE 31 Cb -0.10 -0.38 0.05 0.00 -0.57 0.00 0.00 43.02 42.02 1u4a s PHE 31 CO 0.23 -0.05 -0.11 0.15 -0.10 0.00 0.00 175.22 175.34 1u4a s LYS 32 N -1.03 2.42 0.34 0.44 1.02 -1.26 -2.46 119.74 119.22 1u4a s LYS 32 Ca -0.05 -1.23 0.00 0.00 0.02 0.00 0.00 55.97 54.71 1u4a s LYS 32 Cb -0.07 -2.88 -0.01 0.00 -0.52 0.00 0.00 37.83 34.35 1u4a s LYS 32 CO 0.00 -0.51 0.42 0.96 -0.92 0.00 0.00 175.35 175.31 1u4a s ILE 33 N 1.16 0.00 0.48 2.17 -4.36 -1.21 -4.94 121.20 114.50 1u4a s ILE 33 Ca -0.06 -1.71 -0.05 0.00 -0.26 0.00 0.00 60.65 58.57 1u4a s ILE 33 Cb -0.19 -2.61 -0.04 0.00 1.25 0.00 0.00 42.46 40.87 1u4a s ILE 33 CO -0.06 0.00 0.78 -1.59 0.24 0.00 0.00 174.94 174.31 1u4a s LYS 34 N -3.13 3.54 -0.44 0.37 0.00 -1.26 -0.37 119.74 118.45 1u4a s LYS 34 Ca 0.33 0.19 0.03 0.00 0.00 0.00 0.00 55.97 56.52 1u4a s LYS 34 Cb 0.00 -2.38 0.56 0.00 0.00 0.00 0.00 37.83 36.02 1u4a s LYS 34 CO 0.22 -0.20 1.86 2.89 0.00 0.00 0.00 175.35 180.13 1u4a n ARG 35 N -2.25 2.19 -1.20 1.78 1.85 -1.26 -4.25 116.66 113.52 1u4a n ARG 35 Ca 0.00 -2.73 0.02 0.00 -1.00 0.00 0.00 57.85 54.14 1u4a n ARG 35 Cb 0.55 -2.07 0.12 0.00 -1.05 0.00 0.00 32.46 30.00 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 -0.92 0.34 -3.81 2.89 8.25 -1.26 -4.57 115.22 116.14 1u4a n HIS 36 Ca 0.54 -1.26 -0.10 0.00 -0.26 0.00 0.00 57.72 56.64 1u4a n HIS 36 Cb 1.38 -0.22 -0.07 0.00 1.12 0.00 0.00 29.99 32.20 1u4a n HIS 36 CO 0.00 0.00 0.00 0.95 0.64 0.00 0.00 176.34 177.93 1u4a s THR 37 N -2.27 0.12 0.83 1.59 -4.23 -1.26 -5.17 115.64 105.25 1u4a s THR 37 Ca 0.37 -0.96 -0.11 0.00 -1.18 0.00 0.00 61.69 59.81 1u4a s THR 37 Cb 0.38 -1.16 0.09 0.00 1.34 0.00 0.00 72.50 73.15 1u4a s THR 37 CO -0.09 -0.53 1.09 -2.16 -0.54 0.00 0.00 174.62 172.39 1u4a s PRO 38 N -3.34 1.76 0.18 3.99 0.04 -1.26 -4.82 135.00 131.55 1u4a s PRO 38 Ca 0.01 0.90 0.18 0.00 0.04 0.00 0.00 61.00 62.13 1u4a s PRO 38 Cb 0.02 -1.86 0.81 0.00 0.04 0.00 0.00 34.50 33.51 1u4a s PRO 38 CO -0.08 -1.91 1.54 1.28 0.04 0.00 0.00 177.00 177.87 1u4a n LEU 39 N -3.67 0.40 -0.24 -3.56 4.77 -0.73 -2.96 117.00 111.01 1u4a n LEU 39 Ca 0.08 0.63 0.22 0.00 -0.03 0.00 0.00 56.01 56.91 1u4a n LEU 39 Cb 0.55 -0.61 0.57 0.00 -2.33 0.00 0.00 43.42 41.60 1u4a n LEU 39 CO 0.55 -0.58 1.23 0.28 -1.33 0.00 0.00 177.39 177.55 1u4a h SER 40 N 0.00 0.30 0.25 -1.43 0.02 0.01 0.62 113.55 113.33 1u4a h SER 40 Ca 0.00 0.04 -0.01 0.00 -0.84 0.00 0.00 61.79 60.97 1u4a h SER 40 Cb 0.20 -0.02 0.00 0.00 0.14 0.00 0.00 62.40 62.72 1u4a h SER 40 CO 0.00 0.11 -0.12 0.11 -1.14 0.00 0.00 176.83 175.79 1u4a h LYS 41 N 0.29 -0.32 -0.30 3.45 6.56 -1.83 -1.96 116.57 122.46 1u4a h LYS 41 Ca 0.48 0.02 -0.01 0.00 -1.06 0.00 0.00 60.65 60.08 1u4a h LYS 41 Cb 1.37 0.07 -0.01 0.00 -0.57 0.00 0.00 32.23 33.09 1u4a h LYS 41 CO -0.15 0.01 0.16 1.25 -2.06 0.00 0.00 179.45 178.66 1u4a h LEU 42 N -0.96 0.38 -0.18 2.94 5.85 -1.60 -0.50 115.31 121.25 1u4a h LEU 42 Ca -0.03 -0.10 0.01 0.00 0.84 0.00 0.00 57.88 58.60 1u4a h LEU 42 Cb 0.48 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.39 1u4a h LEU 42 CO 0.06 0.37 0.07 -0.03 -0.34 0.00 0.00 178.44 178.57 1u4a h MET 43 N 0.37 0.16 0.40 1.25 4.05 0.11 0.13 114.93 121.39 1u4a h MET 43 Ca 0.11 -0.01 -0.02 0.00 -0.28 0.00 0.00 59.70 59.50 1u4a h MET 43 Cb 0.08 -0.04 0.00 0.00 -0.80 0.00 0.00 31.60 30.84 1u4a h MET 43 CO -0.02 0.11 -0.19 0.87 0.23 0.00 0.00 176.91 177.91 1u4a h LYS 44 N 0.17 -0.51 -0.65 0.39 1.57 -1.24 0.27 116.57 116.57 1u4a h LYS 44 Ca 0.07 0.04 0.09 0.00 -1.87 0.00 0.00 60.65 58.97 1u4a h LYS 44 Cb 0.03 0.12 -0.04 0.00 0.08 0.00 0.00 32.23 32.42 1u4a h LYS 44 CO -0.06 -0.29 0.43 0.00 -0.57 0.00 0.00 179.45 178.95 1u4a h ALA 45 N -0.05 1.89 0.13 3.86 0.00 -1.00 0.35 119.26 124.44 1u4a h ALA 45 Ca -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1u4a h ALA 45 Cb 0.46 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1u4a h ALA 45 CO 0.09 -0.02 -0.06 -0.92 0.00 0.00 0.00 179.25 178.34 1u4a h TYR 46 N 0.54 -0.16 -0.89 0.00 5.03 -0.48 -1.88 116.97 119.13 1u4a h TYR 46 Ca 0.29 -0.00 0.01 0.00 2.58 0.00 0.00 58.73 61.61 1u4a h TYR 46 Cb 0.43 0.05 -0.05 0.00 1.55 0.00 0.00 36.73 38.72 1u4a h TYR 46 CO -0.00 0.27 0.59 1.03 -1.32 0.00 0.00 178.16 178.73 1u4a h SER 47 N -0.91 1.01 -0.21 -2.11 0.87 -0.24 0.43 113.55 112.40 1u4a h SER 47 Ca -0.02 -0.02 -0.12 0.00 -1.23 0.00 0.00 61.79 60.39 1u4a h SER 47 Cb 0.51 -0.25 -0.01 0.00 -0.44 0.00 0.00 62.40 62.21 1u4a h SER 47 CO 0.03 0.72 -0.30 -0.08 -0.53 0.00 0.00 176.83 176.67 1u4a h GLU 48 N 1.19 0.70 0.11 2.24 4.81 -0.42 -1.39 114.58 121.82 1u4a h GLU 48 Ca 0.33 -0.31 -0.30 0.00 -0.13 0.00 0.00 59.36 58.95 1u4a h GLU 48 Cb -0.12 -0.02 0.03 0.00 0.63 0.00 0.00 28.75 29.27 1u4a h GLU 48 CO -0.08 0.92 -1.22 -0.09 -0.73 0.00 0.00 179.01 177.81 1u4a h ARG 49 N 0.60 0.62 0.33 1.92 9.65 -0.87 -3.38 114.38 123.25 1u4a h ARG 49 Ca 0.07 -0.81 -0.02 0.00 -1.10 0.00 0.00 59.98 58.12 1u4a h ARG 49 Cb 0.81 0.26 0.00 0.00 -1.39 0.00 0.00 29.97 29.66 1u4a h ARG 49 CO 0.07 1.37 -0.16 0.37 2.80 0.00 0.00 179.97 184.41 1u4a h GLN 50 N 0.28 -0.43 0.00 0.20 5.75 -0.14 -3.49 115.11 117.28 1u4a h GLN 50 Ca -0.18 0.03 0.00 0.00 -0.15 0.00 0.00 58.65 58.35 1u4a h GLN 50 Cb 1.89 0.10 0.00 0.00 1.07 0.00 0.00 27.48 30.54 1u4a h GLN 50 CO 0.23 -0.29 0.00 0.41 -2.65 0.00 0.00 178.83 176.53 1u4a n GLY 51 N -0.20 0.00 0.00 2.39 0.00 -0.72 -5.09 105.19 101.58 1u4a n GLY 51 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.96 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 -4.50 0.99 4.77 -0.61 -5.07 117.00 112.58 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 -0.34 -0.44 -1.33 0.00 0.00 177.39 175.28 1u4a s SER 53 N 0.72 3.16 -0.27 -1.43 0.01 -1.26 -4.75 113.70 109.87 1u4a s SER 53 Ca 0.00 -1.27 0.08 0.00 1.31 0.00 0.00 55.95 56.07 1u4a s SER 53 Cb 0.00 -0.24 0.61 0.00 0.21 0.00 0.00 66.02 66.59 1u4a s SER 53 CO 0.00 -0.38 1.62 0.23 0.41 0.00 0.00 173.24 175.11 1u4a n MET 54 N -0.73 3.20 -0.12 12.44 0.00 -1.26 -3.96 117.12 126.67 1u4a n MET 54 Ca -0.05 -2.50 0.00 0.00 0.00 0.00 0.00 57.70 55.16 1u4a n MET 54 Cb 0.65 -2.05 0.01 0.00 0.00 0.00 0.00 33.22 31.83 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 -0.09 0.41 -2.75 0.03 1.74 -1.26 -4.95 116.66 109.79 1u4a n ARG 55 Ca 0.34 -0.83 -0.05 0.00 -0.77 0.00 0.00 57.85 56.54 1u4a n ARG 55 Cb 1.21 -0.61 0.02 0.00 -1.02 0.00 0.00 32.46 32.07 1u4a n ARG 55 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1u4a n GLN 56 N -0.13 0.56 -4.00 5.56 10.64 -1.25 -5.13 117.38 123.63 1u4a n GLN 56 Ca 0.01 -1.92 -0.08 0.00 -1.83 0.00 0.00 57.00 53.18 1u4a n GLN 56 Cb 0.52 -1.39 -0.10 0.00 -0.86 0.00 0.00 30.24 28.42 1u4a n GLN 56 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.06 175.65 1u4a s ILE 57 N 0.84 0.17 -0.27 -0.39 -1.09 -1.26 -4.67 121.20 114.52 1u4a s ILE 57 Ca 0.30 -1.38 -0.06 0.00 -2.23 0.00 0.00 60.65 57.28 1u4a s ILE 57 Cb 0.05 -1.11 0.14 0.00 -1.58 0.00 0.00 42.46 39.95 1u4a s ILE 57 CO -0.09 -0.76 0.54 -0.60 -1.23 0.00 0.00 174.94 172.80 1u4a s ARG 58 N -3.13 0.48 -0.23 2.79 3.52 -0.83 -4.87 118.95 116.68 1u4a s ARG 58 Ca -0.00 1.12 -0.15 0.00 -0.13 0.00 0.00 55.73 56.57 1u4a s ARG 58 Cb 0.02 0.49 -0.04 0.00 -1.56 0.00 0.00 34.95 33.86 1u4a s ARG 58 CO -0.07 -0.37 0.35 -0.06 -0.81 0.00 0.00 175.30 174.33 1u4a s PHE 59 N 2.77 3.32 -0.27 5.12 0.40 -1.07 -0.22 117.98 128.04 1u4a s PHE 59 Ca 0.04 0.48 -0.08 0.00 -0.60 0.00 0.00 56.93 56.78 1u4a s PHE 59 Cb -0.13 -2.49 -0.01 0.00 0.51 0.00 0.00 43.02 40.89 1u4a s PHE 59 CO -0.17 -0.06 0.08 1.03 0.70 0.00 0.00 175.22 176.80 1u4a s ARG 60 N 1.50 3.44 -0.32 0.44 0.52 0.40 0.22 118.95 125.15 1u4a s ARG 60 Ca 0.16 -0.62 0.03 0.00 -0.52 0.00 0.00 55.73 54.77 1u4a s ARG 60 Cb -0.15 -3.37 0.09 0.00 0.52 0.00 0.00 34.95 32.04 1u4a s ARG 60 CO 0.08 -0.30 0.03 0.12 0.02 0.00 0.00 175.30 175.25 1u4a s PHE 61 N 1.58 3.40 -1.45 -0.53 5.36 -1.16 -0.62 117.98 124.56 1u4a s PHE 61 Ca 0.05 -2.71 -0.10 0.00 -0.96 0.00 0.00 56.93 53.21 1u4a s PHE 61 Cb -0.16 -2.58 0.04 0.00 -0.34 0.00 0.00 43.02 39.98 1u4a s PHE 61 CO 0.04 -0.92 0.96 -3.47 -1.46 0.00 0.00 175.22 170.36 1u4a n ASP 62 N 4.36 -5.64 -0.32 6.13 2.03 -1.26 -1.57 116.55 120.29 1u4a n ASP 62 Ca -0.00 -0.56 -0.03 0.00 0.52 0.00 0.00 54.79 54.71 1u4a n ASP 62 Cb 0.42 -4.49 -0.01 0.00 -0.72 0.00 0.00 41.12 36.33 1u4a n ASP 62 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1u4a n GLY 63 N -1.75 0.42 2.82 0.27 0.00 -1.26 -5.02 105.19 100.67 1u4a n GLY 63 Ca -0.00 -0.83 -0.30 0.00 0.00 0.00 0.00 46.02 44.89 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 -3.29 1.53 -0.19 1.61 -0.21 -0.61 -5.09 119.66 113.41 1u4a s GLN 64 Ca 0.00 -2.18 -0.34 0.00 0.02 0.00 0.00 55.36 52.86 1u4a s GLN 64 Cb 0.00 -2.75 -0.11 0.00 1.00 0.00 0.00 33.01 31.15 1u4a s GLN 64 CO 0.00 -1.12 2.01 -2.30 -2.12 0.00 0.00 175.29 171.76 1u4a n PRO 65 N 3.49 1.78 -5.06 2.91 -0.02 -1.26 -3.00 135.00 133.84 1u4a n PRO 65 Ca 0.06 0.60 -0.32 0.00 -2.02 0.00 0.00 63.50 61.82 1u4a n PRO 65 Cb 0.34 -2.65 -0.14 0.00 -0.02 0.00 0.00 33.50 31.03 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 5.58 2.50 0.66 4.25 -4.36 0.13 -4.98 121.20 124.97 1u4a s ILE 66 Ca 0.99 -1.00 -0.02 0.00 -0.26 0.00 0.00 60.65 60.36 1u4a s ILE 66 Cb -0.71 -1.94 0.08 0.00 1.25 0.00 0.00 42.46 41.14 1u4a s ILE 66 CO 0.50 0.54 0.92 0.20 0.24 0.00 0.00 174.94 177.34 1u4a s ASN 67 N -0.80 4.79 0.59 4.36 0.01 -1.26 -2.59 114.94 120.04 1u4a s ASN 67 Ca 0.11 -0.00 0.37 0.00 -0.71 0.00 0.00 52.86 52.63 1u4a s ASN 67 Cb -0.10 -0.64 1.72 0.00 0.41 0.00 0.00 41.25 42.65 1u4a s ASN 67 CO 0.00 -1.54 2.12 1.05 -1.51 0.00 0.00 177.10 177.22 1u4a h GLU 68 N -0.35 0.00 -0.98 -0.60 4.11 -1.94 -2.83 114.58 112.00 1u4a h GLU 68 Ca -0.41 0.00 -0.12 0.00 0.07 0.00 0.00 59.36 58.90 1u4a h GLU 68 Cb 1.29 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 30.47 1u4a h GLU 68 CO 0.50 0.00 0.16 0.25 0.07 0.00 0.00 179.01 179.99 1u4a n THR 69 N -3.10 1.49 -2.18 -1.06 -2.24 -1.26 0.71 114.28 106.65 1u4a n THR 69 Ca -0.01 -0.54 -0.27 0.00 -2.27 0.00 0.00 64.05 60.96 1u4a n THR 69 Cb 0.23 -0.76 0.06 0.00 -2.10 0.00 0.00 70.33 67.75 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 0.21 5.05 0.18 3.42 -1.08 -1.07 -4.87 116.67 118.50 1u4a s ASP 70 Ca 0.17 0.64 0.00 0.00 -0.52 0.00 0.00 52.55 52.84 1u4a s ASP 70 Cb 0.14 -1.38 0.00 0.00 -1.46 0.00 0.00 42.92 40.22 1u4a s ASP 70 CO 0.04 -1.47 0.00 0.35 0.52 0.00 0.00 175.17 174.61 1u4a n THR 71 N -2.89 0.00 -0.21 1.71 -2.24 -1.26 -1.78 114.28 107.61 1u4a n THR 71 Ca 0.07 0.00 -0.01 0.00 -2.27 0.00 0.00 64.05 61.84 1u4a n THR 71 Cb 0.59 0.00 0.06 0.00 -2.10 0.00 0.00 70.33 68.88 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 -0.01 -0.32 -0.78 0.11 -1.95 0.31 132.00 129.35 1u4a h PRO 72 Ca 0.00 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 66.08 1u4a h PRO 72 Cb 0.00 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.10 1u4a h PRO 72 CO 0.00 -0.01 0.06 0.00 -0.21 0.00 0.00 178.00 177.84 1u4a h ALA 73 N 1.59 0.42 -0.17 -0.75 0.00 -1.99 -1.10 119.26 117.27 1u4a h ALA 73 Ca 0.30 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1u4a h ALA 73 Cb 0.47 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1u4a h ALA 73 CO -0.66 0.11 0.06 0.37 0.00 0.00 0.00 179.25 179.13 1u4a h GLN 74 N 0.36 0.22 0.00 0.00 4.15 -1.62 -2.04 115.11 116.19 1u4a h GLN 74 Ca 0.10 -0.02 -0.24 0.00 0.77 0.00 0.00 58.65 59.26 1u4a h GLN 74 Cb 0.33 -0.05 0.01 0.00 0.21 0.00 0.00 27.48 27.98 1u4a h GLN 74 CO 0.00 0.19 -0.98 1.25 -1.93 0.00 0.00 178.83 177.36 1u4a h LEU 75 N 0.23 0.67 -1.62 -2.39 6.46 -0.12 -3.19 115.31 115.35 1u4a h LEU 75 Ca 0.06 -0.53 0.03 0.00 -0.12 0.00 0.00 57.88 57.32 1u4a h LEU 75 Cb 0.05 -0.20 -0.03 0.00 -0.73 0.00 0.00 40.66 39.75 1u4a h LEU 75 CO -0.01 1.34 0.31 -0.33 -0.62 0.00 0.00 178.44 179.13 1u4a h GLU 76 N 0.29 0.48 -7.23 1.25 5.08 -0.49 -3.43 114.58 110.53 1u4a h GLU 76 Ca -0.10 -0.03 -0.44 0.00 -1.00 0.00 0.00 59.36 57.79 1u4a h GLU 76 Cb 1.63 -0.11 0.19 0.00 0.50 0.00 0.00 28.75 30.96 1u4a h GLU 76 CO 0.18 0.32 0.08 -1.64 -1.00 0.00 0.00 179.01 176.95 1u4a s MET 77 N -5.45 -0.45 -0.07 2.33 -1.94 -1.03 -5.03 119.30 107.65 1u4a s MET 77 Ca -0.08 0.70 -0.07 0.00 -1.71 0.00 0.00 55.69 54.53 1u4a s MET 77 Cb 0.18 -1.62 -0.04 0.00 2.01 0.00 0.00 34.83 35.36 1u4a s MET 77 CO 0.74 -3.37 -0.15 -0.85 -0.01 0.00 0.00 175.02 171.38 1u4a n GLU 78 N -4.65 0.23 0.00 2.03 0.28 -1.26 -5.04 120.64 112.23 1u4a n GLU 78 Ca 0.04 0.10 0.00 0.00 -0.16 0.00 0.00 57.16 57.14 1u4a n GLU 78 Cb 0.55 -0.90 0.00 0.00 1.43 0.00 0.00 31.44 32.53 1u4a n GLU 78 CO 0.00 0.00 0.00 -0.40 -0.16 0.00 0.00 177.13 176.57 1u4a n ASP 79 N -3.70 0.00 -4.50 -1.84 5.75 -1.26 -4.64 116.55 106.36 1u4a n ASP 79 Ca -0.15 0.00 -0.42 0.00 -0.01 0.00 0.00 54.79 54.21 1u4a n ASP 79 Cb 0.45 0.11 -0.03 0.00 -1.03 0.00 0.00 41.12 40.62 1u4a n ASP 79 CO 0.00 0.00 0.00 -1.61 -0.11 0.00 0.00 177.20 175.48 1u4a s GLU 80 N -1.85 3.44 -0.02 0.11 0.41 -1.26 -0.67 118.70 118.87 1u4a s GLU 80 Ca 0.00 -1.17 -0.01 0.00 -0.41 0.00 0.00 54.97 53.38 1u4a s GLU 80 Cb 0.00 -4.83 0.01 0.00 -1.78 0.00 0.00 34.13 27.53 1u4a s GLU 80 CO 0.00 -1.97 0.05 -0.51 -0.49 0.00 0.00 175.26 172.33 1u4a s ASP 81 N 4.09 -0.03 -0.04 -0.19 1.11 -1.23 -5.07 116.67 115.32 1u4a s ASP 81 Ca 0.35 0.09 0.01 0.00 0.18 0.00 0.00 52.55 53.18 1u4a s ASP 81 Cb -0.06 0.07 -0.03 0.00 1.07 0.00 0.00 42.92 43.97 1u4a s ASP 81 CO -0.03 -0.04 -0.03 0.42 1.18 0.00 0.00 175.17 176.68 1u4a s THR 82 N 0.21 3.98 0.22 -1.27 -4.23 -1.26 -1.79 115.64 111.50 1u4a s THR 82 Ca -0.02 -0.51 0.01 0.00 -1.18 0.00 0.00 61.69 59.99 1u4a s THR 82 Cb -0.02 -2.70 -0.05 0.00 1.34 0.00 0.00 72.50 71.06 1u4a s THR 82 CO -0.01 0.49 0.06 -0.63 -0.54 0.00 0.00 174.62 174.00 1u4a s ILE 83 N -0.95 0.53 -0.21 2.99 1.09 -0.71 -4.73 121.20 119.20 1u4a s ILE 83 Ca 0.16 -1.99 -0.02 0.00 -1.10 0.00 0.00 60.65 57.69 1u4a s ILE 83 Cb -0.11 -2.42 0.07 0.00 -1.06 0.00 0.00 42.46 38.93 1u4a s ILE 83 CO 0.05 -0.19 0.04 -1.81 -0.10 0.00 0.00 174.94 172.94 1u4a s ASP 84 N -3.24 3.15 -0.19 3.58 1.01 0.21 0.14 116.67 121.33 1u4a s ASP 84 Ca 0.33 -0.97 -0.27 0.00 0.71 0.00 0.00 52.55 52.34 1u4a s ASP 84 Cb 0.07 -0.67 -0.00 0.00 1.01 0.00 0.00 42.92 43.32 1u4a s ASP 84 CO 0.10 -0.32 0.94 0.54 0.21 0.00 0.00 175.17 176.64 1u4a s VAL 85 N 1.79 4.78 0.34 -1.27 0.11 -0.61 -0.46 120.40 125.10 1u4a s VAL 85 Ca 0.00 1.84 0.07 0.00 -2.93 0.00 0.00 61.98 60.96 1u4a s VAL 85 Cb -0.17 -4.23 -0.07 0.00 -1.53 0.00 0.00 36.38 30.38 1u4a s VAL 85 CO -0.11 -0.07 -0.02 -0.36 -3.33 0.00 0.00 175.10 171.21 1u4a s PHE 86 N 2.64 2.23 -0.34 1.54 0.08 0.70 -2.86 117.98 121.97 1u4a s PHE 86 Ca 0.41 -0.70 0.02 0.00 0.12 0.00 0.00 56.93 56.78 1u4a s PHE 86 Cb -0.16 -1.41 0.10 0.00 -0.57 0.00 0.00 43.02 40.98 1u4a s PHE 86 CO 0.10 0.35 0.09 -0.65 -0.10 0.00 0.00 175.22 175.01 1u4a s GLN 87 N -3.73 1.13 -0.05 0.44 -0.21 -1.26 -1.97 119.66 114.00 1u4a s GLN 87 Ca 0.33 -1.54 -0.02 0.00 0.02 0.00 0.00 55.36 54.16 1u4a s GLN 87 Cb 0.06 -2.60 0.03 0.00 1.00 0.00 0.00 33.01 31.51 1u4a s GLN 87 CO 0.16 -0.98 0.04 -0.65 -2.12 0.00 0.00 175.29 171.73 1u4a s GLN 88 N 1.16 0.18 -0.01 2.91 1.11 -1.26 -5.02 119.66 118.73 1u4a s GLN 88 Ca 0.11 0.27 -0.02 0.00 0.01 0.00 0.00 55.36 55.72 1u4a s GLN 88 Cb -0.19 -0.71 -0.02 0.00 -1.01 0.00 0.00 33.01 31.09 1u4a s GLN 88 CO -0.15 -0.33 -0.06 0.94 0.01 0.00 0.00 175.29 175.70 1u4a n GLN 89 N 5.24 0.09 -2.10 2.91 0.00 -1.26 -4.91 117.38 117.35 1u4a n GLN 89 Ca -0.05 0.04 -0.02 0.00 -0.00 0.00 0.00 57.00 56.97 1u4a n GLN 89 Cb 0.50 -0.65 -0.02 0.00 0.00 0.00 0.00 30.24 30.07 1u4a n GLN 89 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.06 179.47 1u4a n THR 90 N -3.33 -7.88 -3.65 1.69 -1.04 -1.26 -5.01 114.28 93.79 1u4a n THR 90 Ca -0.07 1.29 -0.37 0.00 -2.04 0.00 0.00 64.05 62.86 1u4a n THR 90 Cb 0.41 -5.28 -0.11 0.00 -1.82 0.00 0.00 70.33 63.53 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 -0.54 1.91 0.00 3.41 0.00 -1.26 -5.34 107.32 105.49 1u4a s GLY 91 Ca -0.10 -1.05 0.00 0.00 0.00 0.00 0.00 44.72 43.57 1u4a s GLY 91 CO 0.42 0.56 0.00 0.61 0.00 0.00 0.00 173.10 174.69