#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1f n SER 2 N 0.00 0.00 -3.72 7.83 7.64 -1.26 -4.31 113.62 119.79 2k1f n SER 2 Ca 0.00 0.00 -0.22 0.00 1.01 0.00 0.00 58.87 59.66 2k1f n SER 2 Cb 0.00 0.00 0.03 0.00 -1.01 0.00 0.00 64.21 63.23 2k1f n SER 2 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 2k1f n ASP 3 N 0.00 -1.51 -4.10 6.43 2.03 -1.26 -3.30 116.55 114.84 2k1f n ASP 3 Ca 0.00 -0.82 -0.33 0.00 0.52 0.00 0.00 54.79 54.16 2k1f n ASP 3 Cb 0.00 -4.04 -0.01 0.00 -0.72 0.00 0.00 41.12 36.35 2k1f n ASP 3 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 2k1f n GLU 4 N -4.32 -3.78 -2.74 -0.67 -0.58 -1.26 -4.89 120.64 102.40 2k1f n GLU 4 Ca -0.27 0.43 -0.10 0.00 -0.42 0.00 0.00 57.16 56.81 2k1f n GLU 4 Cb 0.66 -5.11 0.05 0.00 -0.57 0.00 0.00 31.44 26.47 2k1f n GLU 4 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 2k1f n LYS 5 N -4.46 1.13 -4.59 3.49 2.85 -1.21 -5.08 118.16 110.29 2k1f n LYS 5 Ca 0.00 -2.87 -0.27 0.00 -1.05 0.00 0.00 58.31 54.12 2k1f n LYS 5 Cb 0.53 -1.01 -0.10 0.00 -0.65 0.00 0.00 35.03 33.79 2k1f n LYS 5 CO 0.00 0.00 0.00 -1.59 -0.05 0.00 0.00 177.40 175.76 2k1f s LYS 6 N -2.11 1.90 0.00 -1.58 -2.85 -1.26 -4.56 119.74 109.28 2k1f s LYS 6 Ca 0.27 -2.10 0.00 0.00 -1.00 0.00 0.00 55.97 53.14 2k1f s LYS 6 Cb 0.42 -1.35 0.00 0.00 -2.06 0.00 0.00 37.83 34.85 2k1f s LYS 6 CO -0.01 -0.16 0.00 0.41 0.10 0.00 0.00 175.35 175.69 2k1f n GLY 7 N -0.93 2.38 0.34 0.59 0.00 -1.26 -4.86 105.19 101.45 2k1f n GLY 7 Ca -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.91 2k1f n GLY 7 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2k1f n GLY 8 N 0.00 -1.38 2.81 -0.02 0.00 -1.26 -5.11 105.19 100.23 2k1f n GLY 8 Ca 0.00 -0.93 -0.21 0.00 0.00 0.00 0.00 46.02 44.88 2k1f n GLY 8 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2k1f s GLU 9 N -2.69 0.64 0.00 1.61 2.56 -1.26 -5.14 118.70 114.43 2k1f s GLU 9 Ca 0.00 0.04 0.00 0.00 0.00 0.00 0.00 54.97 55.01 2k1f s GLU 9 Cb 0.00 -0.88 0.00 0.00 2.00 0.00 0.00 34.13 35.25 2k1f s GLU 9 CO 0.00 -0.22 0.00 -2.37 -0.56 0.00 0.00 175.26 172.11 2k1f n THR 10 N 4.71 0.00 -3.45 -1.70 5.66 -1.26 -5.03 114.28 113.22 2k1f n THR 10 Ca -0.14 0.00 -0.18 0.00 -3.05 0.00 0.00 64.05 60.67 2k1f n THR 10 Cb 0.50 0.00 0.03 0.00 -1.55 0.00 0.00 70.33 69.31 2k1f n THR 10 CO 0.00 0.00 0.00 1.21 -3.05 0.00 0.00 175.07 173.23 2k1f n GLU 11 N 0.00 -1.46 -3.98 1.09 4.07 -1.26 -4.91 120.64 114.18 2k1f n GLU 11 Ca 0.00 0.88 -0.10 0.00 -0.06 0.00 0.00 57.16 57.88 2k1f n GLU 11 Cb 0.00 -4.57 -0.12 0.00 -0.06 0.00 0.00 31.44 26.69 2k1f n GLU 11 CO 0.00 0.00 0.00 -3.38 -0.06 0.00 0.00 177.13 173.69 2k1f s HIS 12 N -3.23 0.29 0.43 4.31 -3.43 -1.26 -3.72 115.29 108.67 2k1f s HIS 12 Ca 0.26 -0.44 0.08 0.00 -0.80 0.00 0.00 55.06 54.15 2k1f s HIS 12 Cb -0.07 -0.20 -0.00 0.00 -1.43 0.00 0.00 32.58 30.88 2k1f s HIS 12 CO 0.82 -0.14 0.48 0.96 -2.00 0.00 0.00 174.74 174.86 2k1f s ILE 13 N -1.21 2.75 -0.06 -5.38 -4.36 0.05 -4.92 121.20 108.06 2k1f s ILE 13 Ca -0.12 -1.18 0.05 0.00 -0.26 0.00 0.00 60.65 59.13 2k1f s ILE 13 Cb -0.08 -2.93 -0.00 0.00 1.25 0.00 0.00 42.46 40.69 2k1f s ILE 13 CO -0.01 0.00 -0.21 0.20 0.24 0.00 0.00 174.94 175.17 2k1f s ASN 14 N -4.26 2.62 -0.14 4.36 -0.87 -1.04 -2.53 114.94 113.08 2k1f s ASN 14 Ca 0.51 -0.45 -0.02 0.00 -1.57 0.00 0.00 52.86 51.34 2k1f s ASN 14 Cb -0.06 -0.88 -0.02 0.00 -0.02 0.00 0.00 41.25 40.26 2k1f s ASN 14 CO 0.30 0.17 -0.07 -0.76 -2.57 0.00 0.00 177.10 174.18 2k1f s LEU 15 N 0.10 3.07 -0.29 0.60 2.01 -0.97 -2.13 118.68 121.08 2k1f s LEU 15 Ca -0.08 -0.19 -0.02 0.00 0.01 0.00 0.00 54.13 53.85 2k1f s LEU 15 Cb -0.14 -1.72 0.04 0.00 0.01 0.00 0.00 46.19 44.38 2k1f s LEU 15 CO 0.04 0.18 -0.00 -0.54 1.01 0.00 0.00 176.35 177.04 2k1f s LYS 16 N 0.29 2.53 -0.43 1.70 1.02 -1.16 -0.35 119.74 123.34 2k1f s LYS 16 Ca -0.06 -1.20 -0.19 0.00 0.02 0.00 0.00 55.97 54.55 2k1f s LYS 16 Cb -0.15 -3.16 0.02 0.00 -0.52 0.00 0.00 37.83 34.02 2k1f s LYS 16 CO 0.04 -0.58 0.55 0.08 -0.92 0.00 0.00 175.35 174.52 2k1f s VAL 17 N 1.28 4.95 -0.24 3.17 1.01 0.58 -2.30 120.40 128.85 2k1f s VAL 17 Ca -0.04 -0.09 -0.22 0.00 0.00 0.00 0.00 61.98 61.63 2k1f s VAL 17 Cb -0.19 -4.13 -0.01 0.00 0.00 0.00 0.00 36.38 32.05 2k1f s VAL 17 CO -0.01 -0.51 0.72 -0.76 0.00 0.00 0.00 175.10 174.53 2k1f s LEU 18 N 2.50 4.08 0.21 3.92 1.02 -0.00 -0.99 118.68 129.42 2k1f s LEU 18 Ca 0.18 0.87 -0.19 0.00 0.02 0.00 0.00 54.13 55.01 2k1f s LEU 18 Cb -0.15 -3.01 -0.08 0.00 0.02 0.00 0.00 46.19 42.97 2k1f s LEU 18 CO 0.16 -0.43 0.69 -0.83 0.02 0.00 0.00 176.35 175.97 2k1f s GLY 19 N 1.39 2.58 0.37 -3.19 0.00 -0.40 -0.39 107.32 107.68 2k1f s GLY 19 Ca 0.30 0.11 0.15 0.00 0.00 0.00 0.00 44.72 45.28 2k1f s GLY 19 CO 0.08 0.45 1.80 -1.61 0.00 0.00 0.00 173.10 173.83 2k1f h GLN 20 N 3.42 0.00 -3.01 2.90 5.75 -1.76 -2.27 115.11 120.15 2k1f h GLN 20 Ca -0.48 0.00 -0.78 0.00 -0.15 0.00 0.00 58.65 57.24 2k1f h GLN 20 Cb 1.19 0.00 -0.21 0.00 1.07 0.00 0.00 27.48 29.53 2k1f h GLN 20 CO 0.65 0.39 1.47 -3.47 -2.65 0.00 0.00 178.83 175.22 2k1f n ASP 21 N -3.93 6.26 0.00 -0.69 2.03 -1.26 -4.94 116.55 114.02 2k1f n ASP 21 Ca -0.02 -3.31 0.00 0.00 0.52 0.00 0.00 54.79 51.99 2k1f n ASP 21 Cb 0.44 -1.34 0.00 0.00 -0.72 0.00 0.00 41.12 39.49 2k1f n ASP 21 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 2k1f n ASN 22 N 2.11 0.00 -4.72 1.67 3.02 -0.85 -4.93 115.26 111.56 2k1f n ASN 22 Ca 0.38 0.00 -0.42 0.00 -0.03 0.00 0.00 54.58 54.51 2k1f n ASN 22 Cb 0.32 0.00 -0.03 0.00 -0.61 0.00 0.00 39.78 39.46 2k1f n ASN 22 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2k1f s ALA 23 N 0.00 3.34 -0.12 5.41 0.00 -1.26 -4.69 121.76 124.45 2k1f s ALA 23 Ca 0.00 0.79 -0.05 0.00 0.00 0.00 0.00 51.96 52.69 2k1f s ALA 23 Cb 0.00 -3.40 -0.04 0.00 0.00 0.00 0.00 23.12 19.68 2k1f s ALA 23 CO 0.00 -0.33 0.08 0.08 0.00 0.00 0.00 175.76 175.59 2k1f s VAL 24 N 0.66 4.97 -0.10 0.00 1.01 -1.26 -1.27 120.40 124.40 2k1f s VAL 24 Ca 0.55 0.01 0.03 0.00 0.00 0.00 0.00 61.98 62.56 2k1f s VAL 24 Cb -0.28 -3.15 0.01 0.00 0.00 0.00 0.00 36.38 32.96 2k1f s VAL 24 CO 0.31 0.59 -0.20 -0.69 0.00 0.00 0.00 175.10 175.11 2k1f s VAL 25 N -0.76 1.78 -0.10 2.92 1.01 -0.16 -4.97 120.40 120.12 2k1f s VAL 25 Ca 0.13 -0.84 -0.02 0.00 0.00 0.00 0.00 61.98 61.24 2k1f s VAL 25 Cb -0.12 -1.57 -0.03 0.00 0.00 0.00 0.00 36.38 34.66 2k1f s VAL 25 CO 0.03 0.50 0.00 -1.58 0.00 0.00 0.00 175.10 174.05 2k1f s GLN 26 N 0.62 3.12 0.40 2.72 0.74 -1.26 -0.31 119.66 125.69 2k1f s GLN 26 Ca -0.13 -0.41 0.06 0.00 0.05 0.00 0.00 55.36 54.93 2k1f s GLN 26 Cb -0.17 -2.84 -0.08 0.00 1.10 0.00 0.00 33.01 31.03 2k1f s GLN 26 CO 0.04 0.63 0.02 -0.06 -0.55 0.00 0.00 175.29 175.37 2k1f s PHE 27 N -0.68 2.43 -0.13 1.67 0.08 0.52 -5.00 117.98 116.87 2k1f s PHE 27 Ca 0.11 -0.72 -0.06 0.00 0.12 0.00 0.00 56.93 56.38 2k1f s PHE 27 Cb -0.12 -1.71 0.06 0.00 -0.57 0.00 0.00 43.02 40.68 2k1f s PHE 27 CO 0.02 0.38 0.29 0.21 -0.10 0.00 0.00 175.22 176.03 2k1f s LYS 28 N -3.74 0.22 0.05 0.44 2.20 -1.26 -2.29 119.74 115.35 2k1f s LYS 28 Ca 0.34 0.70 -0.10 0.00 -0.36 0.00 0.00 55.97 56.55 2k1f s LYS 28 Cb 0.10 -0.03 0.01 0.00 -1.51 0.00 0.00 37.83 36.39 2k1f s LYS 28 CO 0.17 -0.22 0.22 -1.50 -0.36 0.00 0.00 175.35 173.67 2k1f s ILE 29 N 1.86 0.10 0.76 5.43 2.07 -1.05 -4.99 121.20 125.38 2k1f s ILE 29 Ca -0.04 -0.86 -0.11 0.00 -1.41 0.00 0.00 60.65 58.22 2k1f s ILE 29 Cb -0.11 -0.96 0.05 0.00 0.13 0.00 0.00 42.46 41.57 2k1f s ILE 29 CO -0.09 -0.48 1.09 -0.54 -1.91 0.00 0.00 174.94 173.01 2k1f s LYS 30 N -2.69 2.38 0.19 3.50 1.02 -1.26 -0.77 119.74 122.11 2k1f s LYS 30 Ca -0.04 0.71 0.25 0.00 0.02 0.00 0.00 55.97 56.91 2k1f s LYS 30 Cb -0.00 -1.95 0.90 0.00 -0.52 0.00 0.00 37.83 36.26 2k1f s LYS 30 CO -0.04 -1.43 1.75 0.36 -0.92 0.00 0.00 175.35 175.07 2k1f n LYS 31 N -3.31 0.19 0.05 1.68 2.85 -1.24 -3.57 118.16 114.80 2k1f n LYS 31 Ca 0.07 0.26 0.11 0.00 -1.05 0.00 0.00 58.31 57.71 2k1f n LYS 31 Cb 0.56 -1.77 -0.05 0.00 -0.65 0.00 0.00 35.03 33.12 2k1f n LYS 31 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 2k1f n HIS 32 N -2.11 0.52 -3.90 5.58 8.25 -1.26 -4.64 115.22 117.66 2k1f n HIS 32 Ca 0.04 0.15 -0.35 0.00 -0.26 0.00 0.00 57.72 57.31 2k1f n HIS 32 Cb 0.33 -0.71 -0.10 0.00 1.12 0.00 0.00 29.99 30.64 2k1f n HIS 32 CO 0.00 0.00 0.00 0.95 0.64 0.00 0.00 176.34 177.93 2k1f s THR 33 N -3.38 4.92 0.56 1.59 -4.23 -1.23 -5.08 115.64 108.78 2k1f s THR 33 Ca -0.02 0.02 -0.12 0.00 -1.18 0.00 0.00 61.69 60.39 2k1f s THR 33 Cb 0.12 -3.24 -0.05 0.00 1.34 0.00 0.00 72.50 70.67 2k1f s THR 33 CO 0.83 0.43 0.97 -2.16 -0.54 0.00 0.00 174.62 174.16 2k1f s PRO 34 N 0.55 3.70 0.25 3.99 0.04 -1.26 -4.67 135.00 137.60 2k1f s PRO 34 Ca 0.04 0.73 -0.05 0.00 0.04 0.00 0.00 61.00 61.76 2k1f s PRO 34 Cb -0.13 -2.15 0.34 0.00 0.04 0.00 0.00 34.50 32.61 2k1f s PRO 34 CO 0.01 -0.41 1.87 -0.07 0.04 0.00 0.00 177.00 178.44 2k1f h LEU 35 N 0.19 0.96 -1.52 -3.56 -0.00 -1.83 -1.62 115.31 107.94 2k1f h LEU 35 Ca -0.45 0.01 0.18 0.00 -0.00 0.00 0.00 57.88 57.61 2k1f h LEU 35 Cb 1.19 -0.20 -0.06 0.00 -0.00 0.00 0.00 40.66 41.59 2k1f h LEU 35 CO 0.62 0.63 0.57 -0.09 -0.00 0.00 0.00 178.44 180.16 2k1f h ARG 36 N 1.10 0.42 -0.36 1.13 2.43 -1.71 -1.23 114.38 116.16 2k1f h ARG 36 Ca 0.39 -0.03 -0.06 0.00 -0.81 0.00 0.00 59.98 59.48 2k1f h ARG 36 Cb 0.11 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.56 2k1f h ARG 36 CO -0.16 0.28 0.01 -0.22 -1.51 0.00 0.00 179.97 178.37 2k1f h LYS 37 N 0.43 0.63 -0.34 0.20 1.63 -1.62 -0.25 116.57 117.25 2k1f h LYS 37 Ca 0.44 -0.20 -0.01 0.00 -0.85 0.00 0.00 60.65 60.03 2k1f h LYS 37 Cb 1.04 -0.06 -0.02 0.00 -0.60 0.00 0.00 32.23 32.59 2k1f h LYS 37 CO -0.16 0.74 0.18 1.25 -3.45 0.00 0.00 179.45 178.00 2k1f h LEU 38 N 0.44 0.44 0.48 5.20 6.46 -1.47 -0.78 115.31 126.08 2k1f h LEU 38 Ca 0.10 -0.11 -0.01 0.00 -0.12 0.00 0.00 57.88 57.74 2k1f h LEU 38 Cb 0.45 -0.11 -0.02 0.00 -0.73 0.00 0.00 40.66 40.24 2k1f h LEU 38 CO 0.02 0.42 -0.49 0.24 -0.62 0.00 0.00 178.44 178.01 2k1f h MET 39 N 0.42 -0.94 -0.88 1.25 2.86 -1.11 -0.54 114.93 116.00 2k1f h MET 39 Ca 0.12 0.06 -0.01 0.00 -2.06 0.00 0.00 59.70 57.82 2k1f h MET 39 Cb 0.09 0.21 -0.04 0.00 0.06 0.00 0.00 31.60 31.92 2k1f h MET 39 CO -0.02 -0.62 0.52 -0.91 1.06 0.00 0.00 176.91 176.94 2k1f h ASN 40 N -0.97 1.06 -0.20 1.22 -0.26 -1.06 -0.67 115.58 114.70 2k1f h ASN 40 Ca -0.06 -0.07 -0.01 0.00 -0.56 0.00 0.00 56.30 55.61 2k1f h ASN 40 Cb 0.85 -0.27 -0.01 0.00 -1.06 0.00 0.00 38.32 37.83 2k1f h ASN 40 CO -0.07 0.82 0.10 0.00 -1.06 0.00 0.00 177.43 177.23 2k1f h ALA 41 N 1.36 0.26 -0.12 -0.83 0.00 -1.06 -2.03 119.26 116.83 2k1f h ALA 41 Ca 0.32 -0.07 -0.10 0.00 0.00 0.00 0.00 54.91 55.05 2k1f h ALA 41 Cb -0.04 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 2k1f h ALA 41 CO -0.06 -0.19 -0.39 1.88 0.00 0.00 0.00 179.25 180.49 2k1f h TYR 42 N 0.21 0.30 0.30 0.00 0.05 -0.92 -0.98 116.97 115.93 2k1f h TYR 42 Ca 0.07 -0.08 0.00 0.00 0.05 0.00 0.00 58.73 58.78 2k1f h TYR 42 Cb 0.10 -0.07 -0.03 0.00 1.01 0.00 0.00 36.73 37.74 2k1f h TYR 42 CO -0.03 0.61 -0.34 0.00 -1.05 0.00 0.00 178.16 177.36 2k1f h ASP 44 N -0.67 0.65 0.25 0.00 3.32 -1.29 -0.93 116.42 117.75 2k1f h ASP 44 Ca -0.01 0.02 -0.22 0.00 0.02 0.00 0.00 57.03 56.83 2k1f h ASP 44 Cb 0.63 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 40.06 2k1f h ASP 44 CO -0.09 0.43 -0.90 0.03 -1.72 0.00 0.00 179.24 176.99 2k1f h ARG 45 N 0.79 0.47 -0.05 3.56 3.08 -1.13 -3.33 114.38 117.77 2k1f h ARG 45 Ca 0.30 -0.47 -0.08 0.00 0.07 0.00 0.00 59.98 59.79 2k1f h ARG 45 Cb 0.11 0.13 0.00 0.00 0.08 0.00 0.00 29.97 30.29 2k1f h ARG 45 CO -0.15 1.12 -0.30 0.00 -1.07 0.00 0.00 179.97 179.57 2k1f h ALA 46 N 0.72 0.10 -0.87 0.04 0.00 -0.76 -3.48 119.26 115.01 2k1f h ALA 46 Ca -0.07 -0.44 -0.03 0.00 0.00 0.00 0.00 54.91 54.36 2k1f h ALA 46 Cb 1.53 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 19.33 2k1f h ALA 46 CO 0.16 0.15 -0.05 0.41 0.00 0.00 0.00 179.25 179.92 2k1f n GLY 47 N 0.76 0.58 3.92 0.00 0.00 -0.36 -5.07 105.19 105.03 2k1f n GLY 47 Ca -0.09 -0.70 -0.26 0.00 0.00 0.00 0.00 46.02 44.97 2k1f n GLY 47 CO 0.00 0.00 0.00 0.48 0.00 0.00 0.00 173.32 173.80 2k1f s LEU 48 N -1.05 3.05 -0.29 0.99 0.05 -1.25 -5.08 118.68 115.10 2k1f s LEU 48 Ca 0.03 0.58 -0.08 0.00 0.05 0.00 0.00 54.13 54.71 2k1f s LEU 48 Cb -0.01 -3.33 -0.00 0.00 -2.05 0.00 0.00 46.19 40.79 2k1f s LEU 48 CO 0.03 -1.30 0.09 -0.44 -0.55 0.00 0.00 176.35 174.18 2k1f s SER 49 N -4.40 5.22 0.23 1.48 0.01 -1.26 -4.97 113.70 110.01 2k1f s SER 49 Ca 0.57 -0.54 0.22 0.00 1.31 0.00 0.00 55.95 57.51 2k1f s SER 49 Cb -0.11 -1.92 0.94 0.00 0.21 0.00 0.00 66.02 65.15 2k1f s SER 49 CO 0.45 -0.15 1.68 0.80 0.41 0.00 0.00 173.24 176.42 2k1f n MET 50 N 4.91 0.17 0.06 12.44 1.56 -1.26 -1.55 117.12 133.45 2k1f n MET 50 Ca -0.15 0.41 0.09 0.00 -0.27 0.00 0.00 57.70 57.78 2k1f n MET 50 Cb 0.49 -1.83 0.38 0.00 2.15 0.00 0.00 33.22 34.41 2k1f n MET 50 CO 0.00 0.00 0.00 1.04 -0.73 0.00 0.00 175.97 176.28 2k1f n GLN 51 N -2.16 0.08 -0.06 2.12 1.13 -1.26 -3.20 117.38 114.03 2k1f n GLN 51 Ca 0.02 0.33 0.05 0.00 -1.94 0.00 0.00 57.00 55.46 2k1f n GLN 51 Cb 0.22 -1.66 0.07 0.00 0.11 0.00 0.00 30.24 28.98 2k1f n GLN 51 CO 0.00 0.00 0.00 1.33 -1.44 0.00 0.00 177.06 176.95 2k1f n VAL 52 N -1.81 1.35 -4.60 5.09 0.24 -0.59 -5.03 118.33 112.98 2k1f n VAL 52 Ca 0.03 -1.54 -0.24 0.00 -2.04 0.00 0.00 64.34 60.55 2k1f n VAL 52 Cb 0.19 0.16 -0.16 0.00 -1.47 0.00 0.00 33.84 32.55 2k1f n VAL 52 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 2k1f s VAL 53 N -1.84 1.12 0.01 3.34 1.01 -1.19 -3.14 120.40 119.71 2k1f s VAL 53 Ca 0.16 -0.50 -0.05 0.00 0.00 0.00 0.00 61.98 61.59 2k1f s VAL 53 Cb 0.14 -1.01 -0.01 0.00 0.00 0.00 0.00 36.38 35.50 2k1f s VAL 53 CO 0.01 0.35 0.08 -0.13 0.00 0.00 0.00 175.10 175.41 2k1f s ARG 54 N 0.46 0.43 0.11 2.72 1.81 -1.03 -4.89 118.95 118.56 2k1f s ARG 54 Ca -0.10 -0.48 0.06 0.00 -1.72 0.00 0.00 55.73 53.49 2k1f s ARG 54 Cb -0.14 0.17 -0.04 0.00 -0.45 0.00 0.00 34.95 34.50 2k1f s ARG 54 CO 0.03 -0.09 -0.16 -0.59 -0.68 0.00 0.00 175.30 173.81 2k1f s PHE 55 N -1.45 1.46 0.12 -0.53 -0.12 -1.26 -0.31 117.98 115.90 2k1f s PHE 55 Ca -0.15 -0.50 -0.21 0.00 -0.05 0.00 0.00 56.93 56.02 2k1f s PHE 55 Cb -0.08 -0.78 0.06 0.00 -0.63 0.00 0.00 43.02 41.58 2k1f s PHE 55 CO 0.01 0.15 0.54 -0.98 -0.05 0.00 0.00 175.22 174.89 2k1f s ARG 56 N -2.32 1.18 -0.02 1.99 1.70 -0.79 -4.38 118.95 116.32 2k1f s ARG 56 Ca 0.06 -0.46 0.02 0.00 -0.47 0.00 0.00 55.73 54.88 2k1f s ARG 56 Cb -0.07 0.54 0.00 0.00 -0.57 0.00 0.00 34.95 34.85 2k1f s ARG 56 CO 0.03 -0.49 -0.05 0.12 -1.08 0.00 0.00 175.30 173.83 2k1f s PHE 57 N -3.46 0.60 -1.58 5.89 2.19 -0.59 -2.31 117.98 118.72 2k1f s PHE 57 Ca 0.00 -0.13 -0.10 0.00 0.33 0.00 0.00 56.93 57.03 2k1f s PHE 57 Cb -0.00 -0.45 0.09 0.00 -1.31 0.00 0.00 43.02 41.35 2k1f s PHE 57 CO -0.10 -0.07 0.60 -0.25 1.83 0.00 0.00 175.22 177.24 2k1f n ASP 58 N 3.30 -1.93 0.00 6.13 8.00 -1.26 -1.27 116.55 129.52 2k1f n ASP 58 Ca -0.17 -1.02 0.00 0.00 0.71 0.00 0.00 54.79 54.30 2k1f n ASP 58 Cb 0.55 -2.82 0.00 0.00 -0.02 0.00 0.00 41.12 38.83 2k1f n ASP 58 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2k1f n GLY 59 N -1.70 2.45 3.84 0.44 0.00 -1.26 -5.01 105.19 103.94 2k1f n GLY 59 Ca -0.10 -0.02 -0.37 0.00 0.00 0.00 0.00 46.02 45.53 2k1f n GLY 59 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2k1f s GLN 60 N 0.00 3.77 0.26 1.61 -0.21 -0.39 -4.96 119.66 119.73 2k1f s GLN 60 Ca 0.00 0.17 -0.29 0.00 0.02 0.00 0.00 55.36 55.26 2k1f s GLN 60 Cb 0.00 -3.23 -0.09 0.00 1.00 0.00 0.00 33.01 30.69 2k1f s GLN 60 CO 0.00 0.68 1.16 -1.25 -2.12 0.00 0.00 175.29 173.76 2k1f s PRO 61 N -0.90 4.55 0.29 2.91 0.04 -1.26 -1.54 135.00 139.08 2k1f s PRO 61 Ca 0.20 1.89 0.07 0.00 0.04 0.00 0.00 61.00 63.20 2k1f s PRO 61 Cb -0.15 -3.19 -0.03 0.00 0.04 0.00 0.00 34.50 31.18 2k1f s PRO 61 CO 0.09 0.05 0.22 -1.50 0.04 0.00 0.00 177.00 175.90 2k1f s ILE 62 N -0.80 4.00 -0.26 0.56 2.07 -1.26 -4.97 121.20 120.54 2k1f s ILE 62 Ca 0.48 -1.43 -0.11 0.00 -1.41 0.00 0.00 60.65 58.18 2k1f s ILE 62 Cb -0.33 -3.28 -0.05 0.00 0.13 0.00 0.00 42.46 38.93 2k1f s ILE 62 CO 0.42 -0.28 0.20 0.20 -1.91 0.00 0.00 174.94 173.56 2k1f s ASN 63 N -3.89 6.07 -0.00 4.50 0.01 -1.26 -4.99 114.94 115.38 2k1f s ASN 63 Ca 0.36 0.06 0.02 0.00 -0.71 0.00 0.00 52.86 52.58 2k1f s ASN 63 Cb -0.07 -2.12 0.05 0.00 0.41 0.00 0.00 41.25 39.52 2k1f s ASN 63 CO 0.25 -0.02 0.95 -1.84 -1.51 0.00 0.00 177.10 174.93 2k1f n GLU 64 N 4.82 1.16 -0.07 -0.60 0.00 -1.26 -3.39 120.64 121.29 2k1f n GLU 64 Ca -0.14 -0.21 0.10 0.00 0.00 0.00 0.00 57.16 56.92 2k1f n GLU 64 Cb 0.52 -1.15 0.13 0.00 0.00 0.00 0.00 31.44 30.94 2k1f n GLU 64 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.13 175.42 2k1f n ASN 65 N -0.26 2.96 -4.81 -1.84 5.15 -1.26 -1.77 115.26 113.42 2k1f n ASN 65 Ca 0.02 -1.90 -0.28 0.00 -0.60 0.00 0.00 54.58 51.82 2k1f n ASN 65 Cb 0.10 -0.10 0.10 0.00 -0.53 0.00 0.00 39.78 39.35 2k1f n ASN 65 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 2k1f s ASP 66 N -1.57 4.42 0.05 1.20 -1.08 -1.22 -5.05 116.67 113.43 2k1f s ASP 66 Ca 0.29 0.60 0.04 0.00 -0.52 0.00 0.00 52.55 52.96 2k1f s ASP 66 Cb 0.19 -1.08 -0.02 0.00 -1.46 0.00 0.00 42.92 40.54 2k1f s ASP 66 CO 0.27 -1.92 -0.12 0.42 0.52 0.00 0.00 175.17 174.34 2k1f s THR 67 N -3.51 0.90 -2.00 1.71 -4.23 -1.26 -4.66 115.64 102.59 2k1f s THR 67 Ca 0.63 -1.11 0.23 0.00 -1.18 0.00 0.00 61.69 60.26 2k1f s THR 67 Cb -0.10 -0.88 0.65 0.00 1.34 0.00 0.00 72.50 73.51 2k1f s THR 67 CO 0.48 -0.20 1.79 -0.81 -0.54 0.00 0.00 174.62 175.34 2k1f n PRO 68 N 1.56 0.86 -0.01 3.99 -0.04 -1.26 -1.93 135.00 138.17 2k1f n PRO 68 Ca -0.21 0.00 -0.10 0.00 -0.04 0.00 0.00 63.50 63.16 2k1f n PRO 68 Cb 0.55 -1.41 -0.14 0.00 -0.04 0.00 0.00 33.50 32.45 2k1f n PRO 68 CO 0.00 0.00 0.00 1.79 -0.04 0.00 0.00 175.50 177.25 2k1f h THR 69 N 0.00 0.92 -0.26 0.52 1.35 -1.96 -2.66 112.91 110.82 2k1f h THR 69 Ca 0.00 -2.74 -0.08 0.00 -0.55 0.00 0.00 66.41 63.04 2k1f h THR 69 Cb 0.00 2.48 -0.01 0.00 -1.73 0.00 0.00 68.15 68.88 2k1f h THR 69 CO 0.00 0.57 -0.19 0.28 -0.25 0.00 0.00 175.52 175.93 2k1f h SER 70 N 0.01 0.46 0.00 5.36 0.02 -1.80 -3.40 113.55 114.19 2k1f h SER 70 Ca -0.27 -0.14 0.00 0.00 -0.84 0.00 0.00 61.79 60.54 2k1f h SER 70 Cb 1.99 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 64.41 2k1f h SER 70 CO 0.09 0.67 -0.08 0.18 -1.14 0.00 0.00 176.83 176.54 2k1f n LEU 71 N -4.16 0.16 -0.73 5.07 7.99 -0.98 -5.03 117.00 119.33 2k1f n LEU 71 Ca 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 56.01 56.03 2k1f n LEU 71 Cb 0.36 -0.49 0.00 0.00 -0.11 0.00 0.00 43.42 43.19 2k1f n LEU 71 CO 0.41 -0.48 0.00 -0.62 -1.51 0.00 0.00 177.39 175.19 2k1f n GLU 72 N -2.66 0.00 0.00 3.23 1.02 -1.00 -5.00 120.64 116.22 2k1f n GLU 72 Ca -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.13 2k1f n GLU 72 Cb 0.04 -1.96 0.00 0.00 -0.02 0.00 0.00 31.44 29.51 2k1f n GLU 72 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2k1f n MET 73 N -0.73 0.00 -1.11 3.49 0.00 -1.26 -4.96 117.12 112.55 2k1f n MET 73 Ca 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 57.70 57.52 2k1f n MET 73 Cb 0.39 -0.16 -0.05 0.00 0.00 0.00 0.00 33.22 33.40 2k1f n MET 73 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 175.97 176.36 2k1f n GLU 74 N 0.00 2.00 0.12 3.17 4.71 -1.26 -4.40 120.64 124.98 2k1f n GLU 74 Ca 0.00 -1.56 -0.23 0.00 -0.01 0.00 0.00 57.16 55.36 2k1f n GLU 74 Cb 0.11 -1.85 -0.14 0.00 -1.01 0.00 0.00 31.44 28.55 2k1f n GLU 74 CO 0.00 0.00 0.00 0.93 0.09 0.00 0.00 177.13 178.15 2k1f h GLU 75 N 2.39 0.56 -3.49 3.49 5.08 -1.93 -3.42 114.58 117.27 2k1f h GLU 75 Ca 0.27 -0.85 -0.63 0.00 -1.00 0.00 0.00 59.36 57.16 2k1f h GLU 75 Cb 0.99 0.30 -0.40 0.00 0.50 0.00 0.00 28.75 30.14 2k1f h GLU 75 CO 0.60 1.40 -0.70 0.20 -1.00 0.00 0.00 179.01 179.50 2k1f s GLY 76 N -4.53 1.92 0.60 -3.84 0.00 -1.26 -2.48 107.32 97.72 2k1f s GLY 76 Ca -0.09 -2.71 -0.08 0.00 0.00 0.00 0.00 44.72 41.85 2k1f s GLY 76 CO 0.94 1.26 0.93 -0.35 0.00 0.00 0.00 173.10 175.88 2k1f s ASP 77 N 0.38 5.78 -0.38 1.64 2.15 -0.90 -5.02 116.67 120.31 2k1f s ASP 77 Ca 0.15 0.93 0.12 0.00 0.43 0.00 0.00 52.55 54.18 2k1f s ASP 77 Cb -0.23 -1.96 0.40 0.00 -0.30 0.00 0.00 42.92 40.83 2k1f s ASP 77 CO -0.04 -1.00 1.17 0.35 -0.17 0.00 0.00 175.17 175.48 2k1f n THR 78 N -2.63 0.29 -2.18 1.71 -2.24 -1.26 -2.99 114.28 104.99 2k1f n THR 78 Ca 0.04 -2.15 -0.41 0.00 -2.27 0.00 0.00 64.05 59.26 2k1f n THR 78 Cb 0.57 0.88 -0.03 0.00 -2.10 0.00 0.00 70.33 69.65 2k1f n THR 78 CO 0.00 0.00 0.00 -0.51 -0.57 0.00 0.00 175.07 173.99 2k1f s ILE 79 N -0.96 2.94 0.16 2.28 2.07 -0.97 -4.79 121.20 121.93 2k1f s ILE 79 Ca 0.25 0.88 -0.03 0.00 -1.41 0.00 0.00 60.65 60.34 2k1f s ILE 79 Cb 0.40 -3.56 -0.05 0.00 0.13 0.00 0.00 42.46 39.38 2k1f s ILE 79 CO -0.05 0.19 0.38 -1.83 -1.91 0.00 0.00 174.94 171.72 2k1f s GLU 80 N -1.23 3.58 -0.08 3.50 -1.05 -0.98 -0.82 118.70 121.61 2k1f s GLU 80 Ca 0.51 -0.18 0.03 0.00 -0.15 0.00 0.00 54.97 55.17 2k1f s GLU 80 Cb -0.38 -2.85 0.01 0.00 -0.44 0.00 0.00 34.13 30.47 2k1f s GLU 80 CO 0.47 0.45 -0.16 0.54 0.95 0.00 0.00 175.26 177.50 2k1f s VAL 81 N -1.73 1.47 0.00 1.83 0.11 0.48 -1.88 120.40 120.68 2k1f s VAL 81 Ca 0.40 -0.66 -0.22 0.00 -2.93 0.00 0.00 61.98 58.56 2k1f s VAL 81 Cb -0.12 -1.31 -0.05 0.00 -1.53 0.00 0.00 36.38 33.37 2k1f s VAL 81 CO 0.26 0.43 0.65 -0.47 -3.33 0.00 0.00 175.10 172.65 2k1f s TYR 82 N 0.64 3.69 0.06 1.54 5.04 0.57 -2.32 117.35 126.56 2k1f s TYR 82 Ca -0.14 1.28 0.01 0.00 -2.44 0.00 0.00 57.07 55.78 2k1f s TYR 82 Cb -0.16 -2.69 -0.03 0.00 0.35 0.00 0.00 41.96 39.43 2k1f s TYR 82 CO 0.04 0.30 -0.06 -0.65 -1.34 0.00 0.00 175.55 173.84 2k1f s GLN 83 N -0.05 0.60 0.41 4.97 -0.21 -1.26 -2.47 119.66 121.65 2k1f s GLN 83 Ca 0.34 -0.97 0.22 0.00 0.02 0.00 0.00 55.36 54.96 2k1f s GLN 83 Cb -0.19 -0.15 0.31 0.00 1.00 0.00 0.00 33.01 33.98 2k1f s GLN 83 CO 0.19 -0.00 1.59 -0.56 -2.12 0.00 0.00 175.29 174.38 2k1f h GLN 84 N 3.89 0.00 -6.33 2.91 -0.00 -1.97 -3.47 115.11 110.14 2k1f h GLN 84 Ca -0.35 0.00 -0.55 0.00 -0.00 0.00 0.00 58.65 57.75 2k1f h GLN 84 Cb 1.18 0.00 -0.02 0.00 -0.00 0.00 0.00 27.48 28.64 2k1f h GLN 84 CO 0.51 0.10 0.63 -1.14 -0.00 0.00 0.00 178.83 178.93 2k1f s GLN 85 N -3.17 4.39 -0.01 0.06 0.74 -1.26 -5.03 119.66 115.37 2k1f s GLN 85 Ca 0.06 1.61 0.00 0.00 0.05 0.00 0.00 55.36 57.08 2k1f s GLN 85 Cb 0.06 -3.52 0.01 0.00 1.10 0.00 0.00 33.01 30.66 2k1f s GLN 85 CO 0.68 -0.36 0.00 0.99 -0.55 0.00 0.00 175.29 176.05 2k1f s THR 86 N 1.93 0.07 0.00 -0.34 2.01 -1.26 -4.43 115.64 113.61 2k1f s THR 86 Ca 0.54 0.06 0.00 0.00 0.31 0.00 0.00 61.69 62.60 2k1f s THR 86 Cb -0.24 -0.13 0.00 0.00 0.01 0.00 0.00 72.50 72.14 2k1f s THR 86 CO 0.23 0.07 0.00 0.61 -0.69 0.00 0.00 174.62 174.84 2k1f n GLY 87 N 3.65 -2.22 0.00 4.40 0.00 -1.26 -5.16 105.19 104.60 2k1f n GLY 87 Ca -0.20 0.75 0.00 0.00 0.00 0.00 0.00 46.02 46.56 2k1f n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93