#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u4a n ASP 15 N 0.00 5.50 -3.71 1.20 8.00 -1.26 -4.93 116.55 121.36 1u4a n ASP 15 Ca 0.00 -3.14 -0.11 0.00 0.71 0.00 0.00 54.79 52.25 1u4a n ASP 15 Cb 0.00 -1.44 -0.11 0.00 -0.02 0.00 0.00 41.12 39.55 1u4a n ASP 15 CO 0.00 0.00 0.00 -1.00 -0.39 0.00 0.00 177.20 175.81 1u4a s HIS 16 N -0.32 -0.53 -0.12 1.24 3.76 -1.26 -4.68 115.29 113.38 1u4a s HIS 16 Ca 0.37 1.15 -0.23 0.00 -0.15 0.00 0.00 55.06 56.20 1u4a s HIS 16 Cb 0.03 0.21 -0.03 0.00 1.11 0.00 0.00 32.58 33.90 1u4a s HIS 16 CO 0.02 -0.31 0.72 0.96 -0.85 0.00 0.00 174.74 175.27 1u4a s ILE 17 N 1.31 5.00 -0.88 0.60 -4.36 0.26 -4.88 121.20 118.26 1u4a s ILE 17 Ca -0.09 1.43 -0.24 0.00 -0.26 0.00 0.00 60.65 61.49 1u4a s ILE 17 Cb -0.09 -4.04 0.05 0.00 1.25 0.00 0.00 42.46 39.63 1u4a s ILE 17 CO -0.11 0.17 1.33 0.21 0.24 0.00 0.00 174.94 176.77 1u4a s ASN 18 N 0.96 6.36 -0.10 4.36 3.84 0.16 -2.84 114.94 127.68 1u4a s ASN 18 Ca 0.36 -1.10 -0.17 0.00 0.21 0.00 0.00 52.86 52.16 1u4a s ASN 18 Cb -0.17 -2.54 -0.05 0.00 -0.55 0.00 0.00 41.25 37.94 1u4a s ASN 18 CO 0.15 -1.59 0.43 -0.22 -2.79 0.00 0.00 177.10 173.08 1u4a s LEU 19 N 5.01 4.31 -0.36 3.21 0.20 -1.18 -2.72 118.68 127.15 1u4a s LEU 19 Ca 0.39 0.78 -0.03 0.00 0.69 0.00 0.00 54.13 55.97 1u4a s LEU 19 Cb -0.05 -2.61 0.08 0.00 -0.43 0.00 0.00 46.19 43.19 1u4a s LEU 19 CO 0.01 0.09 0.11 -0.54 -0.29 0.00 0.00 176.35 175.73 1u4a s LYS 20 N 0.23 2.21 -0.10 1.98 3.01 0.74 -3.00 119.74 124.80 1u4a s LYS 20 Ca 0.24 -1.55 -0.22 0.00 -1.01 0.00 0.00 55.97 53.43 1u4a s LYS 20 Cb -0.15 -3.41 -0.03 0.00 -1.01 0.00 0.00 37.83 33.23 1u4a s LYS 20 CO 0.10 -0.86 0.65 0.08 0.51 0.00 0.00 175.35 175.83 1u4a s VAL 21 N 1.20 5.06 0.06 3.17 1.01 -1.08 -2.51 120.40 127.32 1u4a s VAL 21 Ca 0.02 1.32 0.06 0.00 0.00 0.00 0.00 61.98 63.38 1u4a s VAL 21 Cb -0.21 -3.99 -0.03 0.00 0.00 0.00 0.00 36.38 32.16 1u4a s VAL 21 CO -0.02 0.23 -0.18 0.00 0.00 0.00 0.00 175.10 175.13 1u4a s ALA 22 N 1.02 1.51 0.24 5.51 0.00 -0.76 -2.05 121.76 127.22 1u4a s ALA 22 Ca 0.34 -1.03 0.08 0.00 0.00 0.00 0.00 51.96 51.35 1u4a s ALA 22 Cb -0.17 -0.24 -0.04 0.00 0.00 0.00 0.00 23.12 22.68 1u4a s ALA 22 CO 0.15 0.30 0.10 0.20 0.00 0.00 0.00 175.76 176.51 1u4a s GLY 23 N -1.42 1.56 0.12 0.00 0.00 -1.01 0.19 107.32 106.76 1u4a s GLY 23 Ca 0.04 -1.46 -0.17 0.00 0.00 0.00 0.00 44.72 43.13 1u4a s GLY 23 CO 0.02 -1.51 1.65 -1.61 0.00 0.00 0.00 173.10 171.65 1u4a h GLN 24 N 1.88 0.52 -0.00 2.90 4.15 -1.92 -2.61 115.11 120.03 1u4a h GLN 24 Ca -0.47 -0.11 0.00 0.00 0.77 0.00 0.00 58.65 58.85 1u4a h GLN 24 Cb 1.23 -0.08 -0.00 0.00 0.21 0.00 0.00 27.48 28.84 1u4a h GLN 24 CO 0.60 0.54 0.00 -0.44 -1.93 0.00 0.00 178.83 177.61 1u4a h ASP 25 N 0.40 0.00 0.00 -0.69 5.19 -1.96 -3.45 116.42 115.91 1u4a h ASP 25 Ca 0.11 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.52 1u4a h ASP 25 Cb 0.23 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.74 1u4a h ASP 25 CO -0.01 0.00 0.00 0.61 -3.12 0.00 0.00 179.24 176.72 1u4a n GLY 26 N -1.46 0.62 3.92 2.75 0.00 -0.99 -5.16 105.19 104.88 1u4a n GLY 26 Ca -0.03 -0.04 -0.29 0.00 0.00 0.00 0.00 46.02 45.66 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 0.00 6.38 -0.24 1.61 0.01 -1.18 -4.88 113.70 115.40 1u4a s SER 27 Ca 0.00 0.33 -0.03 0.00 1.31 0.00 0.00 55.95 57.55 1u4a s SER 27 Cb 0.00 -1.98 0.13 0.00 0.21 0.00 0.00 66.02 64.38 1u4a s SER 27 CO 0.00 0.09 0.40 0.54 0.41 0.00 0.00 173.24 174.68 1u4a s VAL 28 N -1.64 -0.64 0.07 3.43 0.11 -1.26 -2.39 120.40 118.08 1u4a s VAL 28 Ca 0.37 -0.03 0.01 0.00 -2.93 0.00 0.00 61.98 59.40 1u4a s VAL 28 Cb -0.12 -0.80 -0.04 0.00 -1.53 0.00 0.00 36.38 33.89 1u4a s VAL 28 CO 0.28 -0.08 -0.06 0.68 -3.33 0.00 0.00 175.10 172.59 1u4a s VAL 29 N 2.58 0.49 -0.08 2.04 -7.23 -0.87 -5.06 120.40 112.28 1u4a s VAL 29 Ca 0.11 -1.62 0.02 0.00 -1.81 0.00 0.00 61.98 58.68 1u4a s VAL 29 Cb -0.15 -1.27 0.01 0.00 0.56 0.00 0.00 36.38 35.53 1u4a s VAL 29 CO -0.16 -0.76 -0.14 -1.58 -0.31 0.00 0.00 175.10 172.16 1u4a s GLN 30 N -3.14 1.91 0.04 4.82 0.74 -1.26 -2.63 119.66 120.14 1u4a s GLN 30 Ca 0.03 -0.47 0.01 0.00 0.05 0.00 0.00 55.36 54.98 1u4a s GLN 30 Cb 0.01 -1.59 -0.03 0.00 1.10 0.00 0.00 33.01 32.51 1u4a s GLN 30 CO -0.05 0.01 -0.06 -0.06 -0.55 0.00 0.00 175.29 174.59 1u4a s PHE 31 N 0.76 0.53 -0.22 1.67 0.08 -1.16 -5.06 117.98 114.58 1u4a s PHE 31 Ca -0.12 -0.58 -0.08 0.00 0.12 0.00 0.00 56.93 56.27 1u4a s PHE 31 Cb -0.16 -0.34 -0.04 0.00 -0.57 0.00 0.00 43.02 41.92 1u4a s PHE 31 CO 0.03 -0.15 0.08 0.21 -0.10 0.00 0.00 175.22 175.29 1u4a s LYS 32 N -1.88 3.85 0.05 0.44 2.20 -1.26 -3.11 119.74 120.04 1u4a s LYS 32 Ca -0.09 -0.39 0.02 0.00 -0.36 0.00 0.00 55.97 55.14 1u4a s LYS 32 Cb -0.08 -3.30 -0.03 0.00 -1.51 0.00 0.00 37.83 32.91 1u4a s LYS 32 CO -0.01 0.05 -0.07 -1.50 -0.36 0.00 0.00 175.35 173.46 1u4a s ILE 33 N 0.98 0.51 0.18 5.43 1.10 -1.13 -4.99 121.20 123.28 1u4a s ILE 33 Ca 0.04 -1.32 -0.10 0.00 -0.51 0.00 0.00 60.65 58.77 1u4a s ILE 33 Cb -0.14 -0.89 -0.07 0.00 0.15 0.00 0.00 42.46 41.51 1u4a s ILE 33 CO 0.03 -0.55 0.50 -1.59 -2.11 0.00 0.00 174.94 171.21 1u4a s LYS 34 N -2.27 3.80 -0.69 3.50 0.00 -1.26 0.93 119.74 123.75 1u4a s LYS 34 Ca -0.04 0.24 -0.07 0.00 0.00 0.00 0.00 55.97 56.10 1u4a s LYS 34 Cb -0.05 -2.79 -0.12 0.00 0.00 0.00 0.00 37.83 34.86 1u4a s LYS 34 CO -0.02 0.41 3.17 2.89 0.00 0.00 0.00 175.35 181.81 1u4a n ARG 35 N 0.25 2.84 -1.19 1.78 1.85 -1.26 -3.82 116.66 117.11 1u4a n ARG 35 Ca -0.02 -1.82 -0.02 0.00 -1.00 0.00 0.00 57.85 54.99 1u4a n ARG 35 Cb 0.52 -2.32 -0.03 0.00 -1.05 0.00 0.00 32.46 29.58 1u4a n ARG 35 CO 0.00 0.00 0.00 1.58 -0.01 0.00 0.00 177.63 179.20 1u4a n HIS 36 N 2.48 0.00 -3.60 2.89 -0.00 -1.26 -4.85 115.22 110.88 1u4a n HIS 36 Ca 0.57 -0.47 -0.14 0.00 0.46 0.00 0.00 57.72 58.13 1u4a n HIS 36 Cb 0.59 0.19 -0.06 0.00 -0.12 0.00 0.00 29.99 30.59 1u4a n HIS 36 CO 0.00 0.00 0.00 0.95 0.46 0.00 0.00 176.34 177.75 1u4a s THR 37 N 0.00 0.03 0.85 3.57 -4.23 -1.25 -5.17 115.64 109.44 1u4a s THR 37 Ca 0.15 -0.26 -0.11 0.00 -1.18 0.00 0.00 61.69 60.29 1u4a s THR 37 Cb 0.17 -0.92 0.10 0.00 1.34 0.00 0.00 72.50 73.19 1u4a s THR 37 CO -0.07 -0.14 1.10 -2.16 -0.54 0.00 0.00 174.62 172.80 1u4a s PRO 38 N -2.03 1.66 0.60 3.99 0.04 -1.26 -4.87 135.00 133.13 1u4a s PRO 38 Ca -0.08 1.09 0.40 0.00 0.04 0.00 0.00 61.00 62.45 1u4a s PRO 38 Cb -0.01 -1.83 2.01 0.00 0.04 0.00 0.00 34.50 34.71 1u4a s PRO 38 CO 0.01 -2.04 2.20 -0.07 0.04 0.00 0.00 177.00 177.15 1u4a h LEU 39 N -1.42 0.00 -1.39 -3.56 3.38 -1.73 -2.88 115.31 107.72 1u4a h LEU 39 Ca -0.46 0.00 0.27 0.00 0.09 0.00 0.00 57.88 57.78 1u4a h LEU 39 Cb 1.26 0.00 -0.09 0.00 0.09 0.00 0.00 40.66 41.91 1u4a h LEU 39 CO 0.51 0.00 0.68 0.77 0.09 0.00 0.00 178.44 180.49 1u4a h SER 40 N 0.00 0.42 0.73 -0.43 4.64 -1.82 0.14 113.55 117.23 1u4a h SER 40 Ca 0.00 0.08 -0.03 0.00 -0.47 0.00 0.00 61.79 61.37 1u4a h SER 40 Cb 0.16 0.02 0.00 0.00 -0.31 0.00 0.00 62.40 62.27 1u4a h SER 40 CO 0.00 0.07 -0.38 0.50 -0.87 0.00 0.00 176.83 176.15 1u4a h LYS 41 N 0.37 -0.98 -0.32 4.77 3.11 -1.85 -1.40 116.57 120.27 1u4a h LYS 41 Ca 0.60 0.07 -0.03 0.00 -2.81 0.00 0.00 60.65 58.47 1u4a h LYS 41 Cb 1.57 0.22 -0.02 0.00 -1.00 0.00 0.00 32.23 33.01 1u4a h LYS 41 CO -0.29 -0.65 0.05 1.25 -2.81 0.00 0.00 179.45 177.00 1u4a h LEU 42 N -1.02 0.43 0.47 5.20 5.85 -1.62 -1.96 115.31 122.67 1u4a h LEU 42 Ca -0.10 -0.06 -0.02 0.00 0.84 0.00 0.00 57.88 58.55 1u4a h LEU 42 Cb 0.79 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.70 1u4a h LEU 42 CO 0.14 0.46 -0.41 -0.03 -0.34 0.00 0.00 178.44 178.26 1u4a h MET 43 N 0.46 -0.83 -0.77 1.25 4.05 -0.59 0.27 114.93 118.77 1u4a h MET 43 Ca 0.11 0.06 0.02 0.00 -0.28 0.00 0.00 59.70 59.60 1u4a h MET 43 Cb 0.22 0.19 -0.04 0.00 -0.80 0.00 0.00 31.60 31.17 1u4a h MET 43 CO -0.00 -0.55 0.51 0.87 0.23 0.00 0.00 176.91 177.97 1u4a h LYS 44 N -0.86 0.98 -0.59 0.39 1.57 -1.19 0.21 116.57 117.08 1u4a h LYS 44 Ca -0.06 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.62 1u4a h LYS 44 Cb 0.73 -0.22 -0.03 0.00 0.08 0.00 0.00 32.23 32.80 1u4a h LYS 44 CO -0.02 0.65 0.22 0.00 -0.57 0.00 0.00 179.45 179.73 1u4a h ALA 45 N 1.53 0.77 -0.07 3.86 0.00 -1.04 -0.41 119.26 123.91 1u4a h ALA 45 Ca 0.29 -0.18 -0.10 0.00 0.00 0.00 0.00 54.91 54.93 1u4a h ALA 45 Cb -0.05 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.51 1u4a h ALA 45 CO -0.07 0.40 -0.35 -0.92 0.00 0.00 0.00 179.25 178.30 1u4a h TYR 46 N 0.82 0.49 0.00 0.00 3.20 0.03 -2.32 116.97 119.18 1u4a h TYR 46 Ca 0.19 -0.21 -0.00 0.00 3.14 0.00 0.00 58.73 61.85 1u4a h TYR 46 Cb 0.22 -0.07 0.00 0.00 1.54 0.00 0.00 36.73 38.42 1u4a h TYR 46 CO 0.01 0.96 -0.00 0.77 -1.64 0.00 0.00 178.16 178.26 1u4a h SER 47 N -0.13 -0.00 0.05 -2.11 0.02 -0.95 -0.45 113.55 109.98 1u4a h SER 47 Ca -0.02 -0.09 -0.00 0.00 -0.84 0.00 0.00 61.79 60.83 1u4a h SER 47 Cb 1.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.55 1u4a h SER 47 CO 0.07 0.09 -0.02 -0.08 -1.14 0.00 0.00 176.83 175.75 1u4a h GLU 48 N -0.09 -0.06 -0.34 3.45 4.57 -1.18 -0.05 114.58 120.88 1u4a h GLU 48 Ca -0.00 0.00 0.04 0.00 -1.18 0.00 0.00 59.36 58.23 1u4a h GLU 48 Cb 0.09 0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 28.68 1u4a h GLU 48 CO 0.00 0.04 0.23 -0.09 -1.18 0.00 0.00 179.01 178.01 1u4a h ARG 49 N -0.15 0.27 0.07 1.92 2.43 -1.38 -2.75 114.38 114.78 1u4a h ARG 49 Ca -0.01 -0.02 -0.00 0.00 -0.81 0.00 0.00 59.98 59.14 1u4a h ARG 49 Cb 0.13 -0.06 0.00 0.00 -0.42 0.00 0.00 29.97 29.62 1u4a h ARG 49 CO 0.01 0.18 -0.04 1.96 -1.51 0.00 0.00 179.97 180.57 1u4a h GLN 50 N 0.27 -0.10 0.00 0.20 1.08 -0.63 -3.49 115.11 112.45 1u4a h GLN 50 Ca 0.14 0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.35 1u4a h GLN 50 Cb 0.23 0.02 0.00 0.00 -0.05 0.00 0.00 27.48 27.69 1u4a h GLN 50 CO -0.03 0.45 0.00 0.41 -0.95 0.00 0.00 178.83 178.71 1u4a n GLY 51 N 0.66 0.71 0.00 3.46 0.00 -0.08 -5.10 105.19 104.84 1u4a n GLY 51 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.94 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 -4.66 0.99 4.77 -0.90 -4.98 117.00 112.22 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 -0.09 0.00 -2.33 0.00 0.00 43.42 41.00 1u4a n LEU 52 CO 0.00 -0.51 -0.24 -0.44 -1.33 0.00 0.00 177.39 174.86 1u4a s SER 53 N -1.26 4.12 -0.39 -1.43 0.01 -1.26 -4.50 113.70 108.98 1u4a s SER 53 Ca 0.00 -1.21 0.04 0.00 1.31 0.00 0.00 55.95 56.09 1u4a s SER 53 Cb 0.00 -0.44 0.59 0.00 0.21 0.00 0.00 66.02 66.38 1u4a s SER 53 CO 0.00 -0.45 1.80 1.15 0.41 0.00 0.00 173.24 176.15 1u4a n MET 54 N -1.06 2.18 0.00 12.44 0.00 -1.26 -4.05 117.12 125.37 1u4a n MET 54 Ca -0.03 -2.64 0.00 0.00 0.00 0.00 0.00 57.70 55.03 1u4a n MET 54 Cb 0.65 -2.04 0.00 0.00 0.00 0.00 0.00 33.22 31.84 1u4a n MET 54 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 175.97 173.84 1u4a n ARG 55 N -0.89 0.12 -2.76 3.17 3.00 -1.26 -4.92 116.66 113.12 1u4a n ARG 55 Ca 0.51 -0.50 -0.05 0.00 -0.00 0.00 0.00 57.85 57.81 1u4a n ARG 55 Cb 1.52 -0.77 0.02 0.00 0.00 0.00 0.00 32.46 33.22 1u4a n ARG 55 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.63 178.57 1u4a n GLN 56 N -0.08 0.57 -4.00 -0.14 0.00 -1.26 -5.15 117.38 107.32 1u4a n GLN 56 Ca 0.00 -1.94 -0.08 0.00 -0.00 0.00 0.00 57.00 54.98 1u4a n GLN 56 Cb 0.19 -1.42 -0.09 0.00 0.00 0.00 0.00 30.24 28.91 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 0.18 -0.02 1.69 -1.09 -1.26 -4.78 121.20 116.74 1u4a s ILE 57 Ca 0.30 -1.45 0.01 0.00 -2.23 0.00 0.00 60.65 57.28 1u4a s ILE 57 Cb 0.05 -1.22 0.02 0.00 -1.58 0.00 0.00 42.46 39.73 1u4a s ILE 57 CO -0.09 -0.80 -0.03 -0.60 -1.23 0.00 0.00 174.94 172.19 1u4a s ARG 58 N -3.36 0.44 -0.25 2.79 6.06 -0.99 -4.90 118.95 118.74 1u4a s ARG 58 Ca 0.02 -0.05 0.02 0.00 -2.50 0.00 0.00 55.73 53.21 1u4a s ARG 58 Cb 0.04 -0.51 0.06 0.00 0.06 0.00 0.00 34.95 34.60 1u4a s ARG 58 CO -0.08 -0.04 -0.07 -0.06 -2.50 0.00 0.00 175.30 172.55 1u4a s PHE 59 N 0.59 2.72 -0.08 5.12 0.40 -1.23 -1.33 117.98 124.16 1u4a s PHE 59 Ca -0.06 -1.97 -0.00 0.00 -0.60 0.00 0.00 56.93 54.29 1u4a s PHE 59 Cb -0.10 -1.72 -0.03 0.00 0.51 0.00 0.00 43.02 41.69 1u4a s PHE 59 CO -0.01 -0.81 -0.05 1.03 0.70 0.00 0.00 175.22 176.08 1u4a s ARG 60 N 1.29 2.84 -0.37 0.44 0.52 -0.48 -2.63 118.95 120.55 1u4a s ARG 60 Ca -0.07 -0.51 -0.02 0.00 -0.52 0.00 0.00 55.73 54.62 1u4a s ARG 60 Cb -0.19 -2.65 0.10 0.00 0.52 0.00 0.00 34.95 32.72 1u4a s ARG 60 CO -0.06 0.66 0.14 0.12 0.02 0.00 0.00 175.30 176.18 1u4a s PHE 61 N -0.80 3.54 -1.34 -0.53 2.19 -0.80 0.56 117.98 120.81 1u4a s PHE 61 Ca 0.12 -2.38 -0.08 0.00 0.33 0.00 0.00 56.93 54.93 1u4a s PHE 61 Cb -0.11 -2.94 0.05 0.00 -1.31 0.00 0.00 43.02 38.71 1u4a s PHE 61 CO 0.02 -0.93 0.49 -0.25 1.83 0.00 0.00 175.22 176.38 1u4a n ASP 62 N 4.55 -4.33 0.00 6.13 9.92 -1.26 -1.39 116.55 130.18 1u4a n ASP 62 Ca -0.04 -0.33 0.00 0.00 -0.53 0.00 0.00 54.79 53.89 1u4a n ASP 62 Cb 0.42 -3.56 0.00 0.00 -0.64 0.00 0.00 41.12 37.34 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 -1.24 1.14 3.14 0.44 0.00 -1.26 -5.07 105.19 102.34 1u4a n GLY 63 Ca -0.05 -0.31 -0.35 0.00 0.00 0.00 0.00 46.02 45.31 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 -1.28 2.16 -0.37 1.61 2.00 -0.48 -5.07 119.66 118.23 1u4a s GLN 64 Ca 0.00 -1.56 -0.28 0.00 -2.00 0.00 0.00 55.36 51.51 1u4a s GLN 64 Cb 0.00 -3.37 -0.01 0.00 0.80 0.00 0.00 33.01 30.43 1u4a s GLN 64 CO 0.00 -0.85 1.71 -1.25 -0.50 0.00 0.00 175.29 174.40 1u4a s PRO 65 N 1.18 3.34 0.07 1.67 0.04 -1.26 -1.90 135.00 138.12 1u4a s PRO 65 Ca 0.02 1.24 0.05 0.00 0.04 0.00 0.00 61.00 62.35 1u4a s PRO 65 Cb -0.21 -4.17 -0.03 0.00 0.04 0.00 0.00 34.50 30.13 1u4a s PRO 65 CO -0.03 -1.86 -0.13 0.96 0.04 0.00 0.00 177.00 175.98 1u4a s ILE 66 N 6.71 1.00 0.71 0.56 -4.36 -1.08 -5.05 121.20 119.70 1u4a s ILE 66 Ca 0.74 -1.28 -0.03 0.00 -0.26 0.00 0.00 60.65 59.82 1u4a s ILE 66 Cb -0.19 -1.00 0.11 0.00 1.25 0.00 0.00 42.46 42.62 1u4a s ILE 66 CO 0.32 -0.26 0.99 0.20 0.24 0.00 0.00 174.94 176.43 1u4a s ASN 67 N -1.73 4.47 -0.19 4.36 0.01 -1.26 -3.53 114.94 117.07 1u4a s ASN 67 Ca -0.03 -0.08 -0.05 0.00 -0.71 0.00 0.00 52.86 52.00 1u4a s ASN 67 Cb -0.10 -0.41 -0.16 0.00 0.41 0.00 0.00 41.25 40.99 1u4a s ASN 67 CO 0.02 -1.77 2.58 -1.84 -1.51 0.00 0.00 177.10 174.57 1u4a n GLU 68 N -2.86 1.56 -0.47 -0.60 0.28 -1.26 -3.13 120.64 114.16 1u4a n GLU 68 Ca 0.12 -0.85 0.00 0.00 -0.16 0.00 0.00 57.16 56.28 1u4a n GLU 68 Cb 0.60 -1.96 0.00 0.00 1.43 0.00 0.00 31.44 31.51 1u4a n GLU 68 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 177.13 177.22 1u4a n THR 69 N 2.90 0.00 -1.05 3.84 -2.24 -1.26 -3.99 114.28 112.48 1u4a n THR 69 Ca 0.33 0.00 -0.29 0.00 -2.27 0.00 0.00 64.05 61.82 1u4a n THR 69 Cb 0.54 0.22 0.21 0.00 -2.10 0.00 0.00 70.33 69.21 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 -0.39 1.67 0.20 3.42 2.15 -1.18 -4.80 116.67 117.74 1u4a s ASP 70 Ca 0.00 0.99 0.00 0.00 0.43 0.00 0.00 52.55 53.97 1u4a s ASP 70 Cb 0.00 -1.51 0.00 0.00 -0.30 0.00 0.00 42.92 41.11 1u4a s ASP 70 CO 0.00 -3.70 0.00 0.41 -0.17 0.00 0.00 175.17 171.71 1u4a n THR 71 N -4.53 0.00 -0.19 1.71 -1.04 -1.26 -2.05 114.28 106.92 1u4a n THR 71 Ca 0.08 0.00 -0.03 0.00 -2.04 0.00 0.00 64.05 62.06 1u4a n THR 71 Cb 0.58 0.00 0.04 0.00 -1.82 0.00 0.00 70.33 69.13 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 0.00 -0.08 -0.88 -2.82 0.11 -1.97 0.77 132.00 127.14 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 0.02 -0.04 0.00 0.11 0.00 0.00 31.00 31.09 1u4a h PRO 72 CO 0.00 -0.05 0.48 0.00 -0.21 0.00 0.00 178.00 178.22 1u4a h ALA 73 N 1.34 1.20 -0.80 -0.75 0.00 -1.98 0.33 119.26 118.61 1u4a h ALA 73 Ca 0.27 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 55.03 1u4a h ALA 73 Cb 0.50 -0.35 -0.04 0.00 0.00 0.00 0.00 17.79 17.90 1u4a h ALA 73 CO -0.64 0.65 0.43 0.37 0.00 0.00 0.00 179.25 180.06 1u4a h GLN 74 N 1.22 1.11 0.12 0.00 5.75 -1.35 -2.29 115.11 119.68 1u4a h GLN 74 Ca 0.31 -0.13 -0.27 0.00 -0.15 0.00 0.00 58.65 58.41 1u4a h GLN 74 Cb 0.02 -0.22 0.00 0.00 1.07 0.00 0.00 27.48 28.35 1u4a h GLN 74 CO -0.05 0.82 -1.25 1.25 -2.65 0.00 0.00 178.83 176.95 1u4a h LEU 75 N 1.12 0.41 -2.02 -2.39 5.85 -0.38 -3.25 115.31 114.65 1u4a h LEU 75 Ca 0.28 -0.45 0.02 0.00 0.84 0.00 0.00 57.88 58.58 1u4a h LEU 75 Cb 0.03 -0.13 -0.00 0.00 0.37 0.00 0.00 40.66 40.92 1u4a h LEU 75 CO -0.05 1.35 0.06 -0.08 -0.34 0.00 0.00 178.44 179.38 1u4a h GLU 76 N 0.07 0.00 0.00 1.25 4.81 -0.03 -3.43 114.58 117.25 1u4a h GLU 76 Ca -0.13 0.00 -0.31 0.00 -0.13 0.00 0.00 59.36 58.79 1u4a h GLU 76 Cb 1.97 0.00 0.16 0.00 0.63 0.00 0.00 28.75 31.51 1u4a h GLU 76 CO 0.20 0.00 0.02 -1.33 -0.73 0.00 0.00 179.01 177.17 1u4a n MET 77 N -4.48 -3.21 0.07 1.92 2.81 -0.89 -5.03 117.12 108.31 1u4a n MET 77 Ca -0.01 -1.32 0.00 0.00 -1.81 0.00 0.00 57.70 54.56 1u4a n MET 77 Cb 0.17 -1.37 0.00 0.00 -0.71 0.00 0.00 33.22 31.31 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 -4.44 0.00 0.07 0.03 -0.00 -1.26 -5.06 120.64 109.98 1u4a n GLU 78 Ca 0.12 0.00 0.00 0.00 -0.00 0.00 0.00 57.16 57.28 1u4a n GLU 78 Cb 0.47 0.00 0.00 0.00 -0.00 0.00 0.00 31.44 31.91 1u4a n GLU 78 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.13 176.88 1u4a n ASP 79 N -2.89 -0.57 -4.70 -1.84 8.00 -1.26 -4.50 116.55 108.78 1u4a n ASP 79 Ca 0.00 0.25 -0.40 0.00 0.71 0.00 0.00 54.79 55.35 1u4a n ASP 79 Cb 0.00 0.69 -0.05 0.00 -0.02 0.00 0.00 41.12 41.74 1u4a n ASP 79 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1u4a s GLU 80 N -2.00 4.37 -0.15 -1.24 2.02 -1.26 -0.67 118.70 119.77 1u4a s GLU 80 Ca 0.00 0.77 -0.07 0.00 0.02 0.00 0.00 54.97 55.69 1u4a s GLU 80 Cb 0.00 -3.48 0.06 0.00 0.10 0.00 0.00 34.13 30.82 1u4a s GLU 80 CO 0.00 -0.00 0.35 0.34 0.02 0.00 0.00 175.26 175.97 1u4a s ASP 81 N 0.87 -0.26 -0.07 -0.19 -1.08 -1.10 -4.99 116.67 109.84 1u4a s ASP 81 Ca 0.34 0.78 0.03 0.00 -0.52 0.00 0.00 52.55 53.19 1u4a s ASP 81 Cb -0.17 0.80 0.00 0.00 -1.46 0.00 0.00 42.92 42.09 1u4a s ASP 81 CO 0.15 -0.20 -0.17 0.42 0.52 0.00 0.00 175.17 175.89 1u4a s THR 82 N 1.79 1.47 0.15 1.71 -4.23 -1.26 -0.18 115.64 115.08 1u4a s THR 82 Ca -0.06 -0.69 0.01 0.00 -1.18 0.00 0.00 61.69 59.76 1u4a s THR 82 Cb -0.10 -1.29 -0.04 0.00 1.34 0.00 0.00 72.50 72.40 1u4a s THR 82 CO -0.11 0.43 0.01 0.27 -0.54 0.00 0.00 174.62 174.68 1u4a s ILE 83 N 0.39 0.50 -0.27 2.99 -4.36 -1.04 -4.26 121.20 115.15 1u4a s ILE 83 Ca -0.12 -1.95 0.01 0.00 -0.26 0.00 0.00 60.65 58.32 1u4a s ILE 83 Cb -0.15 -2.04 0.07 0.00 1.25 0.00 0.00 42.46 41.59 1u4a s ILE 83 CO 0.05 -0.52 -0.00 -1.81 0.24 0.00 0.00 174.94 172.89 1u4a s ASP 84 N -3.12 4.01 -0.28 4.36 1.01 0.19 -1.83 116.67 121.01 1u4a s ASP 84 Ca 0.22 -1.42 -0.25 0.00 0.71 0.00 0.00 52.55 51.81 1u4a s ASP 84 Cb 0.06 -1.18 0.00 0.00 1.01 0.00 0.00 42.92 42.82 1u4a s ASP 84 CO 0.02 -0.30 0.85 0.68 0.21 0.00 0.00 175.17 176.63 1u4a s VAL 85 N 1.37 4.78 0.48 -1.27 -7.23 0.13 -1.38 120.40 117.27 1u4a s VAL 85 Ca 0.00 1.46 0.08 0.00 -1.81 0.00 0.00 61.98 61.71 1u4a s VAL 85 Cb -0.19 -4.17 0.02 0.00 0.56 0.00 0.00 36.38 32.60 1u4a s VAL 85 CO -0.10 -0.19 0.49 -0.36 -0.31 0.00 0.00 175.10 174.62 1u4a s PHE 86 N 3.00 2.23 0.20 2.82 0.40 -0.45 -3.49 117.98 122.69 1u4a s PHE 86 Ca 0.35 -0.60 0.02 0.00 -0.60 0.00 0.00 56.93 56.10 1u4a s PHE 86 Cb -0.14 -2.15 -0.05 0.00 0.51 0.00 0.00 43.02 41.19 1u4a s PHE 86 CO 0.10 -0.44 0.01 -0.65 0.70 0.00 0.00 175.22 174.94 1u4a s GLN 87 N -4.30 1.22 0.15 0.44 1.11 -1.26 -2.36 119.66 114.66 1u4a s GLN 87 Ca 0.49 -1.61 0.00 0.00 0.01 0.00 0.00 55.36 54.25 1u4a s GLN 87 Cb -0.04 -0.39 0.00 0.00 -1.01 0.00 0.00 33.01 31.57 1u4a s GLN 87 CO 0.29 -0.13 0.00 0.94 0.01 0.00 0.00 175.29 176.40 1u4a n GLN 88 N -0.33 -1.97 0.00 2.91 -0.06 -1.26 -5.01 117.38 111.67 1u4a n GLN 88 Ca -0.05 1.42 -0.00 0.00 -2.00 0.00 0.00 57.00 56.36 1u4a n GLN 88 Cb 0.64 -1.57 -0.00 0.00 -4.06 0.00 0.00 30.24 25.25 1u4a n GLN 88 CO 0.00 0.00 0.00 0.94 -0.20 0.00 0.00 177.06 177.80 1u4a n GLN 89 N -0.14 0.02 -2.59 3.69 7.27 -1.26 -5.02 117.38 119.35 1u4a n GLN 89 Ca 0.00 0.01 -0.04 0.00 0.07 0.00 0.00 57.00 57.04 1u4a n GLN 89 Cb 0.00 -0.22 -0.04 0.00 2.41 0.00 0.00 30.24 32.40 1u4a n GLN 89 CO 0.00 0.00 0.00 2.41 0.07 0.00 0.00 177.06 179.54 1u4a n THR 90 N -2.71-12.53 0.00 1.69 -1.04 -1.26 -5.05 114.28 93.38 1u4a n THR 90 Ca -0.01 2.51 0.00 0.00 -2.04 0.00 0.00 64.05 64.52 1u4a n THR 90 Cb 0.02 -6.60 0.00 0.00 -1.82 0.00 0.00 70.33 61.93 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 1.42 -0.16 0.00 3.41 0.00 -1.26 -5.34 105.19 103.26 1u4a n GLY 91 Ca -0.32 -0.97 0.00 0.00 0.00 0.00 0.00 46.02 44.73 1u4a n GLY 91 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93