#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s72 s TRP 2 N 0.00 3.58 0.20 0.66 1.48 -1.26 -5.07 118.94 118.53 1s72 s TRP 2 Ca 0.00 1.47 -0.08 0.00 -1.06 0.00 0.00 56.10 56.43 1s72 s TRP 2 Cb 0.00 -2.70 -0.07 0.00 -1.16 0.00 0.00 33.47 29.54 1s72 s TRP 2 CO 0.00 0.22 0.50 -0.51 -4.06 0.00 0.00 176.95 173.09 1s72 s ASP 3 N -1.81 6.58 -0.02 -2.66 1.01 -1.26 -5.04 116.67 113.48 1s72 s ASP 3 Ca 0.49 0.82 -0.20 0.00 0.71 0.00 0.00 52.55 54.36 1s72 s ASP 3 Cb -0.15 -2.18 -0.12 0.00 1.01 0.00 0.00 42.92 41.48 1s72 s ASP 3 CO 0.20 -0.04 0.85 0.58 0.21 0.00 0.00 175.17 176.98 1s72 h VAL 4 N 2.01 0.10 -3.54 -1.27 2.07 -1.96 -3.40 116.25 110.26 1s72 h VAL 4 Ca -0.47 -0.52 -0.52 0.00 0.82 0.00 0.00 66.70 66.01 1s72 h VAL 4 Cb 1.17 0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 31.06 1s72 h VAL 4 CO 0.70 0.02 0.25 -0.63 0.02 0.00 0.00 177.57 177.94 1s72 s ILE 5 N -3.90 4.48 -0.23 4.57 1.01 -1.26 -0.98 121.20 124.90 1s72 s ILE 5 Ca -0.11 1.85 -0.08 0.00 0.00 0.00 0.00 60.65 62.31 1s72 s ILE 5 Cb 0.01 -4.22 -0.11 0.00 0.01 0.00 0.00 42.46 38.15 1s72 s ILE 5 CO 0.34 0.40 -0.27 0.29 0.00 0.00 0.00 174.94 175.70 1s72 n LYS 6 N 2.35 0.50 0.00 2.79 5.02 0.23 -4.91 118.16 124.14 1s72 n LYS 6 Ca -0.02 0.19 0.00 0.00 -2.02 0.00 0.00 58.31 56.46 1s72 n LYS 6 Cb 0.49 -1.35 0.00 0.00 -0.02 0.00 0.00 35.03 34.15 1s72 n LYS 6 CO 0.00 0.00 0.00 -2.39 -0.52 0.00 0.00 177.40 174.49 1s72 n HIS 7 N -3.78 0.00 -2.12 2.13 1.44 -1.14 -5.00 115.22 106.76 1s72 n HIS 7 Ca -0.43 0.00 -0.41 0.00 -2.01 0.00 0.00 57.72 54.87 1s72 n HIS 7 Cb 0.85 0.00 -0.02 0.00 0.12 0.00 0.00 29.99 30.93 1s72 n HIS 7 CO 0.00 0.00 0.00 -2.14 -2.81 0.00 0.00 176.34 171.39 1s72 s PRO 8 N -2.00 4.35 -0.53 -1.40 0.02 -1.26 -0.83 135.00 133.35 1s72 s PRO 8 Ca 0.00 2.20 -0.20 0.00 0.02 0.00 0.00 61.00 63.01 1s72 s PRO 8 Cb 0.00 -3.10 0.06 0.00 0.02 0.00 0.00 34.50 31.48 1s72 s PRO 8 CO 0.00 -0.23 0.71 -1.58 -0.33 0.00 0.00 177.00 175.58 1s72 s HIS 9 N -0.76 2.97 -0.31 6.54 2.46 0.67 -4.78 115.29 122.09 1s72 s HIS 9 Ca 0.52 -0.48 -0.05 0.00 0.47 0.00 0.00 55.06 55.52 1s72 s HIS 9 Cb -0.39 -3.73 0.04 0.00 -0.13 0.00 0.00 32.58 28.36 1s72 s HIS 9 CO 0.49 -1.15 0.05 0.54 -2.47 0.00 0.00 174.74 172.20 1s72 s VAL 10 N 2.97 3.48 0.20 0.89 0.11 -1.26 -4.58 120.40 122.20 1s72 s VAL 10 Ca 0.18 -1.14 -0.08 0.00 -2.93 0.00 0.00 61.98 58.00 1s72 s VAL 10 Cb -0.18 -2.94 -0.01 0.00 -1.53 0.00 0.00 36.38 31.72 1s72 s VAL 10 CO 0.13 -0.09 0.30 0.42 -3.33 0.00 0.00 175.10 172.53 1s72 s THR 11 N 1.36 0.03 0.20 5.04 -4.23 -1.26 -5.01 115.64 111.77 1s72 s THR 11 Ca -0.02 -1.54 -0.14 0.00 -1.18 0.00 0.00 61.69 58.81 1s72 s THR 11 Cb -0.19 -2.10 0.21 0.00 1.34 0.00 0.00 72.50 71.76 1s72 s THR 11 CO 0.01 -0.15 1.64 -0.33 -0.54 0.00 0.00 174.62 175.25 1s72 h GLU 12 N 2.48 0.02 -0.68 3.99 3.07 -2.00 0.09 114.58 121.55 1s72 h GLU 12 Ca -0.31 -0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.54 1s72 h GLU 12 Cb 1.24 -0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 29.11 1s72 h GLU 12 CO 0.46 0.01 0.37 -0.22 -1.40 0.00 0.00 179.01 178.23 1s72 h LYS 13 N 0.02 0.94 0.00 2.33 3.64 -1.99 -1.61 116.57 119.90 1s72 h LYS 13 Ca 0.29 -0.10 -0.07 0.00 -1.27 0.00 0.00 60.65 59.50 1s72 h LYS 13 Cb 0.45 -0.19 -0.01 0.00 -0.41 0.00 0.00 32.23 32.07 1s72 h LYS 13 CO -0.59 0.69 -0.34 0.00 -2.27 0.00 0.00 179.45 176.94 1s72 h ALA 14 N 1.46 1.43 -0.15 5.00 0.00 -1.34 -2.33 119.26 123.35 1s72 h ALA 14 Ca 0.24 -0.31 -0.06 0.00 0.00 0.00 0.00 54.91 54.78 1s72 h ALA 14 Cb 0.03 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.76 1s72 h ALA 14 CO -0.04 0.43 -0.13 0.52 0.00 0.00 0.00 179.25 180.03 1s72 h MET 15 N 0.00 0.34 -0.86 0.00 2.86 -0.30 -1.22 114.93 115.76 1s72 h MET 15 Ca -0.00 -0.18 0.04 0.00 -2.06 0.00 0.00 59.70 57.50 1s72 h MET 15 Cb 0.61 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 32.22 1s72 h MET 15 CO 0.04 0.72 0.56 -0.91 1.06 0.00 0.00 176.91 178.39 1s72 h ASN 16 N -0.02 0.92 -0.29 1.22 2.35 -1.21 0.51 115.58 119.05 1s72 h ASN 16 Ca 0.02 -0.01 -0.12 0.00 -0.55 0.00 0.00 56.30 55.65 1s72 h ASN 16 Cb 0.65 -0.21 -0.01 0.00 0.05 0.00 0.00 38.32 38.79 1s72 h ASN 16 CO 0.03 0.63 -0.24 0.44 -1.65 0.00 0.00 177.43 176.64 1s72 h ASP 17 N 1.06 0.80 0.06 5.81 5.19 -1.30 0.89 116.42 128.93 1s72 h ASP 17 Ca 0.34 -0.30 -0.00 0.00 -0.62 0.00 0.00 57.03 56.45 1s72 h ASP 17 Cb 0.03 -0.22 0.00 0.00 0.18 0.00 0.00 39.33 39.32 1s72 h ASP 17 CO -0.10 1.01 -0.03 -0.03 -3.12 0.00 0.00 179.24 176.97 1s72 h MET 18 N 0.68 -0.08 -0.26 3.56 4.05 0.09 -0.23 114.93 122.73 1s72 h MET 18 Ca 0.09 0.01 -0.16 0.00 -0.28 0.00 0.00 59.70 59.36 1s72 h MET 18 Cb 0.76 0.02 -0.01 0.00 -0.80 0.00 0.00 31.60 31.57 1s72 h MET 18 CO 0.06 0.37 -0.47 -0.44 0.23 0.00 0.00 176.91 176.66 1s72 h ASP 19 N -0.56 0.75 0.00 1.39 3.32 -0.05 -3.05 116.42 118.23 1s72 h ASP 19 Ca -0.01 -0.37 0.00 0.00 0.02 0.00 0.00 57.03 56.67 1s72 h ASP 19 Cb 0.49 -0.21 0.00 0.00 0.22 0.00 0.00 39.33 39.82 1s72 h ASP 19 CO 0.01 1.10 -1.39 0.49 -1.72 0.00 0.00 179.24 177.74 1s72 n PHE 20 N -4.01 0.00 -0.50 4.55 0.99 0.30 -4.67 117.46 114.13 1s72 n PHE 20 Ca -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.42 1s72 n PHE 20 Cb 0.57 -0.23 0.00 0.00 -1.00 0.00 0.00 39.48 38.82 1s72 n PHE 20 CO 0.00 0.00 0.00 1.04 -0.00 0.00 0.00 176.76 177.80 1s72 n GLN 21 N -1.81 0.55 -3.23 -1.08 6.02 -0.16 -5.02 117.38 112.65 1s72 n GLN 21 Ca -0.00 -0.64 -0.23 0.00 -0.01 0.00 0.00 57.00 56.11 1s72 n GLN 21 Cb 0.38 -0.75 0.05 0.00 1.02 0.00 0.00 30.24 30.95 1s72 n GLN 21 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1s72 n ASN 22 N -0.13 -6.20 -4.59 1.08 5.15 -0.85 -4.79 115.26 104.93 1s72 n ASN 22 Ca 0.00 -0.38 -0.29 0.00 -0.60 0.00 0.00 54.58 53.31 1s72 n ASN 22 Cb 0.26 -4.96 -0.10 0.00 -0.53 0.00 0.00 39.78 34.45 1s72 n ASN 22 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 1s72 s LYS 23 N -5.93 2.17 0.04 1.20 1.02 -0.91 -1.25 119.74 116.08 1s72 s LYS 23 Ca 0.41 -1.03 0.08 0.00 0.02 0.00 0.00 55.97 55.45 1s72 s LYS 23 Cb -0.18 -2.32 -0.03 0.00 -0.52 0.00 0.00 37.83 34.78 1s72 s LYS 23 CO 0.50 0.50 -0.22 -0.51 -0.92 0.00 0.00 175.35 174.71 1s72 s LEU 24 N -2.30 2.41 -0.10 3.17 1.43 0.22 -3.08 118.68 120.42 1s72 s LEU 24 Ca 0.22 -0.50 0.02 0.00 -1.03 0.00 0.00 54.13 52.85 1s72 s LEU 24 Cb -0.11 -1.41 -0.01 0.00 0.03 0.00 0.00 46.19 44.69 1s72 s LEU 24 CO 0.15 0.26 -0.17 -1.10 0.23 0.00 0.00 176.35 175.71 1s72 s GLN 25 N -1.33 3.02 0.15 1.70 -0.21 -1.26 -0.08 119.66 121.65 1s72 s GLN 25 Ca 0.13 -0.76 0.04 0.00 0.02 0.00 0.00 55.36 54.79 1s72 s GLN 25 Cb -0.10 -2.45 -0.04 0.00 1.00 0.00 0.00 33.01 31.42 1s72 s GLN 25 CO 0.04 0.31 -0.09 -0.06 -2.12 0.00 0.00 175.29 173.37 1s72 s PHE 26 N 0.06 1.28 -0.29 0.91 0.40 -0.49 -0.24 117.98 119.61 1s72 s PHE 26 Ca -0.07 -0.79 -0.10 0.00 -0.60 0.00 0.00 56.93 55.38 1s72 s PHE 26 Cb -0.15 -0.66 -0.03 0.00 0.51 0.00 0.00 43.02 42.69 1s72 s PHE 26 CO 0.05 0.06 0.15 0.00 0.70 0.00 0.00 175.22 176.17 1s72 s ALA 27 N -3.36 3.34 0.45 5.36 0.00 -0.01 -1.26 121.76 126.29 1s72 s ALA 27 Ca 0.18 -1.22 0.05 0.00 0.00 0.00 0.00 51.96 50.96 1s72 s ALA 27 Cb 0.03 -2.36 -0.05 0.00 0.00 0.00 0.00 23.12 20.74 1s72 s ALA 27 CO 0.01 -0.69 0.01 0.14 0.00 0.00 0.00 175.76 175.24 1s72 s VAL 28 N 1.67 1.69 0.09 0.00 -7.23 -0.09 -0.60 120.40 115.94 1s72 s VAL 28 Ca 0.06 -1.99 -0.30 0.00 -1.81 0.00 0.00 61.98 57.93 1s72 s VAL 28 Cb -0.16 -2.69 -0.06 0.00 0.56 0.00 0.00 36.38 34.03 1s72 s VAL 28 CO 0.07 0.00 1.20 -0.62 -0.31 0.00 0.00 175.10 175.45 1s72 s ASP 29 N -3.78 7.08 0.00 4.85 -1.08 -0.15 -3.29 116.67 120.30 1s72 s ASP 29 Ca 0.24 2.07 0.03 0.00 -0.52 0.00 0.00 52.55 54.37 1s72 s ASP 29 Cb 0.07 -2.58 0.15 0.00 -1.46 0.00 0.00 42.92 39.09 1s72 s ASP 29 CO 0.13 -0.45 0.81 -0.90 0.52 0.00 0.00 175.17 175.28 1s72 n ASP 30 N 3.62 0.00 -0.28 -0.34 5.75 -1.26 -0.49 116.55 123.56 1s72 n ASP 30 Ca 0.08 0.13 0.12 0.00 -0.01 0.00 0.00 54.79 55.11 1s72 n ASP 30 Cb 0.46 -0.19 0.16 0.00 -1.03 0.00 0.00 41.12 40.52 1s72 n ASP 30 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1s72 n ARG 31 N -1.19 0.76 -2.90 0.11 1.74 -1.26 -4.93 116.66 109.00 1s72 n ARG 31 Ca 0.02 -0.55 -0.40 0.00 -0.77 0.00 0.00 57.85 56.14 1s72 n ARG 31 Cb 0.02 -1.49 -0.05 0.00 -1.02 0.00 0.00 32.46 29.92 1s72 n ARG 31 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1s72 s ALA 32 N -2.62 3.34 0.59 7.54 0.00 0.36 -5.07 121.76 125.89 1s72 s ALA 32 Ca 0.18 0.39 -0.04 0.00 0.00 0.00 0.00 51.96 52.49 1s72 s ALA 32 Cb 0.18 -3.09 0.02 0.00 0.00 0.00 0.00 23.12 20.24 1s72 s ALA 32 CO 0.61 0.06 0.87 -1.54 0.00 0.00 0.00 175.76 175.75 1s72 s SER 33 N -0.14 5.39 0.26 0.00 1.04 -1.26 -4.89 113.70 114.10 1s72 s SER 33 Ca 0.41 0.46 -0.02 0.00 0.48 0.00 0.00 55.95 57.28 1s72 s SER 33 Cb -0.22 -1.39 0.45 0.00 0.10 0.00 0.00 66.02 64.96 1s72 s SER 33 CO 0.26 -1.14 1.85 0.11 0.98 0.00 0.00 173.24 175.29 1s72 h LYS 34 N -0.14 0.98 -0.45 4.02 1.57 -1.97 -0.77 116.57 119.81 1s72 h LYS 34 Ca -0.45 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 58.26 1s72 h LYS 34 Cb 1.28 -0.22 -0.02 0.00 0.08 0.00 0.00 32.23 33.35 1s72 h LYS 34 CO 0.59 0.65 0.21 0.78 -0.57 0.00 0.00 179.45 181.10 1s72 h GLY 35 N 1.01 0.69 1.22 3.86 0.00 -1.96 0.94 103.07 108.83 1s72 h GLY 35 Ca 0.44 -0.35 -0.06 0.00 0.00 0.00 0.00 47.33 47.36 1s72 h GLY 35 CO -0.22 0.33 0.13 0.83 0.00 0.00 0.00 176.54 177.60 1s72 h GLU 36 N 0.58 0.96 -0.48 4.80 5.08 -1.75 -1.18 114.58 122.59 1s72 h GLU 36 Ca 0.15 -0.22 -0.09 0.00 -1.00 0.00 0.00 59.36 58.20 1s72 h GLU 36 Cb 0.13 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 1s72 h GLU 36 CO -0.02 0.87 -0.07 0.28 -1.00 0.00 0.00 179.01 179.07 1s72 h VAL 37 N 0.91 1.27 -0.24 3.13 2.07 -0.77 -0.13 116.25 122.49 1s72 h VAL 37 Ca 0.19 -1.18 0.00 0.00 0.82 0.00 0.00 66.70 66.53 1s72 h VAL 37 Cb 0.36 1.06 -0.01 0.00 -1.52 0.00 0.00 31.29 31.18 1s72 h VAL 37 CO 0.00 0.41 0.15 0.00 0.02 0.00 0.00 177.57 178.16 1s72 h ALA 38 N 0.90 0.31 0.55 1.67 0.00 -0.43 -1.29 119.26 120.97 1s72 h ALA 38 Ca 0.13 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.98 1s72 h ALA 38 Cb 0.61 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 18.31 1s72 h ALA 38 CO 0.04 -0.20 -0.26 -0.44 0.00 0.00 0.00 179.25 178.38 1s72 h ASP 39 N 0.31 -0.63 -0.78 0.00 3.32 -1.14 -2.49 116.42 115.01 1s72 h ASP 39 Ca 0.09 -0.05 0.18 0.00 0.02 0.00 0.00 57.03 57.27 1s72 h ASP 39 Cb -0.00 0.16 -0.13 0.00 0.22 0.00 0.00 39.33 39.58 1s72 h ASP 39 CO -0.02 -0.27 0.14 0.00 -1.72 0.00 0.00 179.24 177.37 1s72 h ALA 40 N -0.77 0.99 -0.82 3.45 0.00 -1.01 -0.44 119.26 120.66 1s72 h ALA 40 Ca -0.08 0.21 -0.03 0.00 0.00 0.00 0.00 54.91 55.01 1s72 h ALA 40 Cb 0.64 0.31 -0.04 0.00 0.00 0.00 0.00 17.79 18.70 1s72 h ALA 40 CO 0.12 -0.40 0.41 0.28 0.00 0.00 0.00 179.25 179.67 1s72 h VAL 41 N 0.20 1.25 -0.26 0.00 2.07 -1.19 -2.17 116.25 116.15 1s72 h VAL 41 Ca 0.45 -0.68 -0.05 0.00 0.82 0.00 0.00 66.70 67.24 1s72 h VAL 41 Cb 0.82 0.19 -0.01 0.00 -1.52 0.00 0.00 31.29 30.78 1s72 h VAL 41 CO -0.60 0.29 -0.03 -0.33 0.02 0.00 0.00 177.57 176.92 1s72 h GLU 42 N 1.16 0.49 0.00 1.57 5.08 -0.64 -2.33 114.58 119.91 1s72 h GLU 42 Ca 0.28 -0.17 -0.03 0.00 -1.00 0.00 0.00 59.36 58.44 1s72 h GLU 42 Cb 0.09 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.30 1s72 h GLU 42 CO -0.04 0.68 -0.13 0.93 -1.00 0.00 0.00 179.01 179.45 1s72 h GLU 43 N 0.25 0.00 0.04 2.33 5.08 -1.21 0.61 114.58 121.67 1s72 h GLU 43 Ca 0.07 0.00 -0.30 0.00 -1.00 0.00 0.00 59.36 58.13 1s72 h GLU 43 Cb 0.48 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.70 1s72 h GLU 43 CO 0.02 0.13 -1.64 1.96 -1.00 0.00 0.00 179.01 178.48 1s72 h GLN 44 N 0.00 0.08 -0.03 2.33 1.08 -1.28 -3.39 115.11 113.91 1s72 h GLN 44 Ca -0.00 -0.14 0.00 0.00 -1.45 0.00 0.00 58.65 57.06 1s72 h GLN 44 Cb 0.37 0.05 0.00 0.00 -0.05 0.00 0.00 27.48 27.85 1s72 h GLN 44 CO 0.02 0.76 0.00 0.66 -0.95 0.00 0.00 178.83 179.32 1s72 n TYR 45 N -3.21 0.03 -3.42 2.96 4.02 -0.89 -5.03 117.16 111.62 1s72 n TYR 45 Ca -0.17 -0.17 -0.13 0.00 -0.01 0.00 0.00 57.90 57.43 1s72 n TYR 45 Cb 1.04 -0.02 0.00 0.00 -0.02 0.00 0.00 39.34 40.34 1s72 n TYR 45 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 176.86 172.38 1s72 n ASP 46 N -0.01 -6.36 -3.58 7.72 -0.08 0.21 -5.01 116.55 109.44 1s72 n ASP 46 Ca 0.02 -0.52 -0.15 0.00 -1.51 0.00 0.00 54.79 52.63 1s72 n ASP 46 Cb 0.13 -3.60 -0.07 0.00 2.34 0.00 0.00 41.12 39.93 1s72 n ASP 46 CO 0.00 0.00 0.00 0.68 0.12 0.00 0.00 177.20 178.00 1s72 s VAL 47 N -3.02 0.00 -0.27 5.18 -7.23 -1.19 -5.07 120.40 108.80 1s72 s VAL 47 Ca 0.02 -1.76 -0.04 0.00 -1.81 0.00 0.00 61.98 58.39 1s72 s VAL 47 Cb -0.01 -2.52 0.02 0.00 0.56 0.00 0.00 36.38 34.44 1s72 s VAL 47 CO 0.82 0.00 0.01 -0.89 -0.31 0.00 0.00 175.10 174.73 1s72 s THR 48 N -3.52 3.36 -0.21 5.32 2.01 -1.26 -4.60 115.64 116.74 1s72 s THR 48 Ca 0.34 -0.90 -0.25 0.00 0.31 0.00 0.00 61.69 61.19 1s72 s THR 48 Cb 0.02 -2.73 -0.01 0.00 0.01 0.00 0.00 72.50 69.78 1s72 s THR 48 CO 0.19 0.13 0.82 -0.69 -0.69 0.00 0.00 174.62 174.38 1s72 s VAL 49 N 1.40 4.87 -0.11 3.82 1.01 -1.26 -1.46 120.40 128.66 1s72 s VAL 49 Ca 0.01 1.58 -0.01 0.00 0.00 0.00 0.00 61.98 63.55 1s72 s VAL 49 Cb -0.17 -4.12 -0.25 0.00 0.00 0.00 0.00 36.38 31.84 1s72 s VAL 49 CO -0.01 -0.02 0.41 -0.62 0.00 0.00 0.00 175.10 174.86 1s72 n GLU 50 N 5.60 0.72 -3.59 2.72 -0.58 0.46 -4.91 120.64 121.07 1s72 n GLU 50 Ca 0.05 0.26 -0.16 0.00 -0.42 0.00 0.00 57.16 56.89 1s72 n GLU 50 Cb 0.48 -1.72 -0.07 0.00 -0.57 0.00 0.00 31.44 29.56 1s72 n GLU 50 CO 0.00 0.00 0.00 -1.14 -0.48 0.00 0.00 177.13 175.51 1s72 s GLN 51 N -2.57 0.92 -0.06 3.49 0.74 -1.13 -5.00 119.66 116.06 1s72 s GLN 51 Ca -0.18 0.34 0.02 0.00 0.05 0.00 0.00 55.36 55.59 1s72 s GLN 51 Cb 0.07 0.43 0.01 0.00 1.10 0.00 0.00 33.01 34.63 1s72 s GLN 51 CO 0.78 -0.25 -0.11 0.08 -0.55 0.00 0.00 175.29 175.24 1s72 s VAL 52 N -0.83 1.03 -0.03 1.34 1.01 -1.26 -0.56 120.40 121.10 1s72 s VAL 52 Ca -0.09 -0.43 0.07 0.00 0.00 0.00 0.00 61.98 61.53 1s72 s VAL 52 Cb -0.02 -0.95 -0.02 0.00 0.00 0.00 0.00 36.38 35.40 1s72 s VAL 52 CO 0.07 0.33 -0.25 0.20 0.00 0.00 0.00 175.10 175.45 1s72 s ASN 53 N 0.60 2.97 0.29 3.32 0.02 -0.48 -4.95 114.94 116.70 1s72 s ASN 53 Ca -0.12 -0.47 0.09 0.00 -1.02 0.00 0.00 52.86 51.33 1s72 s ASN 53 Cb -0.15 -0.50 -0.06 0.00 0.02 0.00 0.00 41.25 40.57 1s72 s ASN 53 CO 0.03 0.28 -0.11 0.42 0.02 0.00 0.00 177.10 177.74 1s72 s THR 54 N -0.43 2.01 -0.24 1.60 -4.23 -1.26 0.12 115.64 113.21 1s72 s THR 54 Ca 0.05 -2.22 -0.17 0.00 -1.18 0.00 0.00 61.69 58.16 1s72 s THR 54 Cb -0.11 -2.41 0.07 0.00 1.34 0.00 0.00 72.50 71.39 1s72 s THR 54 CO 0.01 -0.34 0.61 -1.58 -0.54 0.00 0.00 174.62 172.78 1s72 s GLN 55 N -3.63 0.66 -0.39 3.99 0.74 -0.21 -4.98 119.66 115.83 1s72 s GLN 55 Ca 0.29 0.98 -0.20 0.00 0.05 0.00 0.00 55.36 56.48 1s72 s GLN 55 Cb 0.01 0.21 0.01 0.00 1.10 0.00 0.00 33.01 34.34 1s72 s GLN 55 CO 0.13 -0.12 0.59 -0.80 -0.55 0.00 0.00 175.29 174.54 1s72 s ASN 56 N 0.97 6.34 0.58 6.67 0.01 -1.26 -0.19 114.94 128.05 1s72 s ASN 56 Ca -0.05 -0.16 -0.11 0.00 -0.71 0.00 0.00 52.86 51.83 1s72 s ASN 56 Cb -0.05 -2.30 -0.05 0.00 0.41 0.00 0.00 41.25 39.26 1s72 s ASN 56 CO -0.09 -0.63 0.98 -0.89 -1.51 0.00 0.00 177.10 174.97 1s72 s THR 57 N 2.61 4.71 -1.31 1.60 2.01 0.11 -4.95 115.64 120.42 1s72 s THR 57 Ca 0.21 0.84 0.00 0.00 0.31 0.00 0.00 61.69 63.05 1s72 s THR 57 Cb -0.15 -3.84 0.00 0.00 0.01 0.00 0.00 72.50 68.52 1s72 s THR 57 CO 0.16 -1.02 0.55 0.23 -0.69 0.00 0.00 174.62 173.85 1s72 n MET 58 N -2.46 0.83 0.00 4.92 2.81 -1.26 -1.51 117.12 120.46 1s72 n MET 58 Ca 0.05 0.00 0.06 0.00 -1.81 0.00 0.00 57.70 56.00 1s72 n MET 58 Cb 0.54 -1.29 -0.02 0.00 -0.71 0.00 0.00 33.22 31.74 1s72 n MET 58 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 1s72 n ASP 59 N -0.10 1.06 0.00 7.83 10.43 -1.26 -4.97 116.55 129.54 1s72 n ASP 59 Ca 0.00 -1.03 0.00 0.00 2.57 0.00 0.00 54.79 56.33 1s72 n ASP 59 Cb 0.14 0.64 0.00 0.00 1.84 0.00 0.00 41.12 43.74 1s72 n ASP 59 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 1s72 n GLY 60 N 1.05 0.75 3.69 0.44 0.00 -0.57 -5.06 105.19 105.50 1s72 n GLY 60 Ca 0.04 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.81 1s72 n GLY 60 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1s72 s GLU 61 N -0.52 2.15 -0.11 1.61 2.02 -1.26 -4.94 118.70 117.66 1s72 s GLU 61 Ca 0.00 -1.85 -0.05 0.00 0.02 0.00 0.00 54.97 53.10 1s72 s GLU 61 Cb 0.00 -1.92 -0.04 0.00 0.10 0.00 0.00 34.13 32.27 1s72 s GLU 61 CO 0.00 -0.03 0.07 0.21 0.02 0.00 0.00 175.26 175.53 1s72 s LYS 62 N -3.82 3.25 -0.10 1.61 2.20 -1.21 -0.71 119.74 120.96 1s72 s LYS 62 Ca 0.38 -0.27 0.02 0.00 -0.36 0.00 0.00 55.97 55.73 1s72 s LYS 62 Cb 0.03 -3.00 -0.02 0.00 -1.51 0.00 0.00 37.83 33.34 1s72 s LYS 62 CO 0.21 0.72 -0.15 0.21 -0.36 0.00 0.00 175.35 175.98 1s72 s LYS 63 N -0.88 3.05 -0.11 4.03 2.20 0.73 -0.91 119.74 127.86 1s72 s LYS 63 Ca 0.14 -0.71 0.04 0.00 -0.36 0.00 0.00 55.97 55.07 1s72 s LYS 63 Cb -0.12 -2.51 0.00 0.00 -1.51 0.00 0.00 37.83 33.70 1s72 s LYS 63 CO 0.03 0.35 -0.24 0.00 -0.36 0.00 0.00 175.35 175.13 1s72 s ALA 64 N -0.01 2.17 -0.47 3.13 0.00 -0.39 -1.05 121.76 125.15 1s72 s ALA 64 Ca -0.04 -0.98 -0.12 0.00 0.00 0.00 0.00 51.96 50.81 1s72 s ALA 64 Cb -0.14 -0.84 0.10 0.00 0.00 0.00 0.00 23.12 22.24 1s72 s ALA 64 CO 0.04 0.23 0.37 0.08 0.00 0.00 0.00 175.76 176.49 1s72 s VAL 65 N 0.42 4.73 -0.33 0.00 1.01 0.12 -1.39 120.40 124.96 1s72 s VAL 65 Ca -0.17 -1.41 -0.11 0.00 0.00 0.00 0.00 61.98 60.29 1s72 s VAL 65 Cb -0.18 -3.95 -0.01 0.00 0.00 0.00 0.00 36.38 32.25 1s72 s VAL 65 CO 0.07 -0.67 0.20 -0.69 0.00 0.00 0.00 175.10 174.01 1s72 s VAL 66 N 1.51 4.94 -0.06 2.92 1.01 0.88 -1.38 120.40 130.22 1s72 s VAL 66 Ca 0.04 -0.33 -0.18 0.00 0.00 0.00 0.00 61.98 61.50 1s72 s VAL 66 Cb -0.26 -3.53 -0.05 0.00 0.00 0.00 0.00 36.38 32.54 1s72 s VAL 66 CO 0.03 0.02 0.51 -0.60 0.00 0.00 0.00 175.10 175.06 1s72 s ARG 67 N 1.67 4.26 0.31 2.72 3.52 0.28 0.70 118.95 132.41 1s72 s ARG 67 Ca 0.05 0.55 0.03 0.00 -0.13 0.00 0.00 55.73 56.23 1s72 s ARG 67 Cb -0.17 -3.37 -0.02 0.00 -1.56 0.00 0.00 34.95 29.83 1s72 s ARG 67 CO 0.08 0.32 0.47 -0.51 -0.81 0.00 0.00 175.30 174.85 1s72 s LEU 68 N 0.06 4.09 0.63 -0.88 1.43 -0.38 -0.41 118.68 123.22 1s72 s LEU 68 Ca 0.27 0.16 -0.15 0.00 -1.03 0.00 0.00 54.13 53.39 1s72 s LEU 68 Cb -0.16 -3.01 -0.02 0.00 0.03 0.00 0.00 46.19 43.03 1s72 s LEU 68 CO 0.13 -0.28 1.07 -0.94 0.23 0.00 0.00 176.35 176.56 1s72 s SER 69 N -4.06 5.54 0.54 2.29 1.04 -0.54 -4.69 113.70 113.83 1s72 s SER 69 Ca 0.39 1.81 0.27 0.00 0.48 0.00 0.00 55.95 58.91 1s72 s SER 69 Cb -0.09 -2.53 1.47 0.00 0.10 0.00 0.00 66.02 64.97 1s72 s SER 69 CO 0.33 -1.33 1.81 -0.33 0.98 0.00 0.00 173.24 174.69 1s72 h GLU 70 N 0.10 0.00 -0.04 4.02 5.08 -1.97 0.37 114.58 122.13 1s72 h GLU 70 Ca -0.46 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 57.77 1s72 h GLU 70 Cb 1.22 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.46 1s72 h GLU 70 CO 0.56 0.00 -0.55 0.22 -1.00 0.00 0.00 179.01 178.24 1s72 h ASP 71 N 0.00 0.14 -2.46 1.42 1.82 -1.96 -3.44 116.42 111.94 1s72 h ASP 71 Ca 0.00 -0.07 -0.53 0.00 -0.39 0.00 0.00 57.03 56.03 1s72 h ASP 71 Cb 0.47 -0.04 -0.05 0.00 0.68 0.00 0.00 39.33 40.39 1s72 h ASP 71 CO 0.00 0.66 -0.52 -1.81 -1.61 0.00 0.00 179.24 175.97 1s72 s ASP 72 N -6.88 5.78 -0.27 2.28 1.01 0.13 -5.10 116.67 113.63 1s72 s ASP 72 Ca -0.03 -0.08 0.02 0.00 0.71 0.00 0.00 52.55 53.17 1s72 s ASP 72 Cb 0.13 -1.58 0.07 0.00 1.01 0.00 0.00 42.92 42.55 1s72 s ASP 72 CO 0.77 0.02 -0.05 -0.62 0.21 0.00 0.00 175.17 175.50 1s72 s ASP 73 N -3.46 4.23 0.20 0.27 -1.08 -1.26 -4.68 116.67 110.89 1s72 s ASP 73 Ca 0.33 -1.44 -0.13 0.00 -0.52 0.00 0.00 52.55 50.78 1s72 s ASP 73 Cb -0.09 -1.37 0.21 0.00 -1.46 0.00 0.00 42.92 40.21 1s72 s ASP 73 CO 0.26 -0.25 1.67 0.00 0.52 0.00 0.00 175.17 177.36 1s72 h ALA 74 N 7.84 0.47 -0.88 3.66 0.00 -1.85 -1.33 119.26 127.17 1s72 h ALA 74 Ca -0.16 0.18 0.22 0.00 0.00 0.00 0.00 54.91 55.15 1s72 h ALA 74 Cb 1.05 0.32 -0.12 0.00 0.00 0.00 0.00 17.79 19.03 1s72 h ALA 74 CO 0.45 -0.41 0.36 1.96 0.00 0.00 0.00 179.25 181.62 1s72 h GLN 75 N 0.08 0.36 0.02 0.00 4.20 -1.92 -1.23 115.11 116.62 1s72 h GLN 75 Ca 0.27 -0.02 -0.20 0.00 0.06 0.00 0.00 58.65 58.76 1s72 h GLN 75 Cb 0.42 -0.08 0.02 0.00 0.30 0.00 0.00 27.48 28.14 1s72 h GLN 75 CO -0.48 0.24 -0.78 0.93 -0.67 0.00 0.00 178.83 178.06 1s72 h GLU 76 N 0.37 0.50 -0.57 1.46 5.08 -1.69 -2.73 114.58 117.00 1s72 h GLU 76 Ca 0.55 -0.56 0.04 0.00 -1.00 0.00 0.00 59.36 58.39 1s72 h GLU 76 Cb 1.04 0.17 -0.03 0.00 0.50 0.00 0.00 28.75 30.42 1s72 h GLU 76 CO -0.54 1.20 0.38 0.28 -1.00 0.00 0.00 179.01 179.33 1s72 h VAL 77 N 0.04 1.05 0.00 3.13 2.07 -0.62 -2.20 116.25 119.71 1s72 h VAL 77 Ca -0.10 -0.22 -0.10 0.00 0.82 0.00 0.00 66.70 67.10 1s72 h VAL 77 Cb 1.49 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 31.60 1s72 h VAL 77 CO 0.15 0.12 -0.62 0.00 0.02 0.00 0.00 177.57 177.24 1s72 h ALA 78 N 1.67 0.70 0.00 1.67 0.00 -1.30 -3.32 119.26 118.67 1s72 h ALA 78 Ca 0.23 -0.45 -0.04 0.00 0.00 0.00 0.00 54.91 54.65 1s72 h ALA 78 Cb 0.14 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 1s72 h ALA 78 CO -0.06 0.58 -0.20 0.66 0.00 0.00 0.00 179.25 180.23 1s72 h SER 79 N 0.00 0.00 -0.02 0.00 4.64 -1.06 -2.93 113.55 114.18 1s72 h SER 79 Ca -0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.29 1s72 h SER 79 Cb 1.36 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.45 1s72 h SER 79 CO 0.05 0.20 0.00 -2.11 -0.87 0.00 0.00 176.83 174.10 1s72 n ARG 80 N -3.40 1.12 0.00 4.77 1.85 -1.21 -5.11 116.66 114.68 1s72 n ARG 80 Ca -0.00 -0.18 0.00 0.00 -1.00 0.00 0.00 57.85 56.67 1s72 n ARG 80 Cb 0.40 -1.33 0.00 0.00 -1.05 0.00 0.00 32.46 30.48 1s72 n ARG 80 CO 0.00 0.00 0.00 0.44 -0.01 0.00 0.00 177.63 178.06