#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 0.00 6.12 7.64 -1.12 -4.98 113.62 121.27 2k1f n SER 2 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 2k1f n SER 2 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 2k1f n SER 2 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 2k1f n ASP 3 N 0.00 0.00 0.03 6.43 9.92 -1.26 -4.90 116.55 126.77 2k1f n ASP 3 Ca 0.00 0.00 -0.20 0.00 -0.53 0.00 0.00 54.79 54.06 2k1f n ASP 3 Cb 0.00 0.00 -0.14 0.00 -0.64 0.00 0.00 41.12 40.34 2k1f n ASP 3 CO 0.00 0.00 0.00 -0.08 0.13 0.00 0.00 177.20 177.25 2k1f h GLU 4 N 0.00 0.28 -6.68 -1.24 4.81 -2.10 -3.47 114.58 106.19 2k1f h GLU 4 Ca 0.00 -0.48 -0.53 0.00 -0.13 0.00 0.00 59.36 58.22 2k1f h GLU 4 Cb 0.00 0.18 0.04 0.00 0.63 0.00 0.00 28.75 29.60 2k1f h GLU 4 CO 0.00 1.17 0.73 -1.59 -0.73 0.00 0.00 179.01 178.58 2k1f s LYS 5 N -2.58 4.32 0.22 1.92 0.00 -1.26 -5.03 119.74 117.32 2k1f s LYS 5 Ca -0.17 2.18 0.05 0.00 0.00 0.00 0.00 55.97 58.03 2k1f s LYS 5 Cb 0.06 -3.17 -0.03 0.00 0.00 0.00 0.00 37.83 34.69 2k1f s LYS 5 CO 0.81 -0.38 0.29 0.15 0.00 0.00 0.00 175.35 176.23 2k1f s LYS 6 N 0.10 3.28 -0.30 1.78 1.02 -1.26 -2.81 119.74 121.56 2k1f s LYS 6 Ca 0.60 -0.80 -0.02 0.00 0.02 0.00 0.00 55.97 55.77 2k1f s LYS 6 Cb -0.39 -2.81 0.19 0.00 -0.52 0.00 0.00 37.83 34.29 2k1f s LYS 6 CO 0.38 0.44 0.64 0.20 -0.92 0.00 0.00 175.35 176.10 2k1f s GLY 7 N -3.75 -0.94 0.00 -3.33 0.00 -1.26 -4.91 107.32 93.12 2k1f s GLY 7 Ca 0.34 1.92 0.00 0.00 0.00 0.00 0.00 44.72 46.98 2k1f s GLY 7 CO 0.28 3.43 0.00 0.61 0.00 0.00 0.00 173.10 177.41 2k1f n GLY 8 N 5.43 0.15 3.34 0.20 0.00 -1.26 -4.13 105.19 108.93 2k1f n GLY 8 Ca -0.01 -0.32 -0.10 0.00 0.00 0.00 0.00 46.02 45.58 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 0.00 1.22 0.33 1.61 2.12 -1.26 -5.10 118.70 117.63 2k1f s GLU 9 Ca 0.00 -1.31 0.00 0.00 0.36 0.00 0.00 54.97 54.02 2k1f s GLU 9 Cb 0.00 0.36 0.00 0.00 0.26 0.00 0.00 34.13 34.75 2k1f s GLU 9 CO 0.00 -0.45 0.00 -2.37 -0.54 0.00 0.00 175.26 171.90 2k1f n THR 10 N -0.25 0.00 -3.99 -1.70 5.66 -1.26 -5.15 114.28 107.59 2k1f n THR 10 Ca -0.04 0.00 -0.08 0.00 -3.05 0.00 0.00 64.05 60.88 2k1f n THR 10 Cb 0.63 -0.19 -0.09 0.00 -1.55 0.00 0.00 70.33 69.13 2k1f n THR 10 CO 0.00 0.00 0.00 -1.61 -3.05 0.00 0.00 175.07 170.41 2k1f s GLU 11 N -1.81 0.67 -0.30 1.09 0.41 -1.26 -5.15 118.70 112.36 2k1f s GLU 11 Ca 0.00 -1.06 -0.06 0.00 -0.41 0.00 0.00 54.97 53.45 2k1f s GLU 11 Cb 0.00 0.25 0.19 0.00 -1.78 0.00 0.00 34.13 32.79 2k1f s GLU 11 CO 0.00 -0.16 0.88 -1.58 -0.49 0.00 0.00 175.26 173.90 2k1f s HIS 12 N -3.66 -0.99 0.12 1.61 2.46 -1.26 -4.39 115.29 109.18 2k1f s HIS 12 Ca 0.04 0.72 0.00 0.00 0.47 0.00 0.00 55.06 56.29 2k1f s HIS 12 Cb 0.05 0.22 -0.04 0.00 -0.13 0.00 0.00 32.58 32.69 2k1f s HIS 12 CO -0.09 -0.56 0.28 0.96 -2.47 0.00 0.00 174.74 172.85 2k1f s ILE 13 N 2.91 5.32 -0.07 0.89 -4.36 -0.30 -4.83 121.20 120.76 2k1f s ILE 13 Ca 0.16 -0.43 -0.18 0.00 -0.26 0.00 0.00 60.65 59.93 2k1f s ILE 13 Cb -0.07 -3.68 -0.05 0.00 1.25 0.00 0.00 42.46 39.91 2k1f s ILE 13 CO -0.21 0.01 0.49 0.20 0.24 0.00 0.00 174.94 175.67 2k1f s ASN 14 N -2.83 6.77 -0.07 4.36 0.01 -1.26 -0.70 114.94 121.22 2k1f s ASN 14 Ca 0.36 0.92 0.01 0.00 -0.71 0.00 0.00 52.86 53.44 2k1f s ASN 14 Cb -0.12 -2.30 -0.03 0.00 0.41 0.00 0.00 41.25 39.22 2k1f s ASN 14 CO 0.28 0.08 -0.10 -0.76 -1.51 0.00 0.00 177.10 175.09 2k1f s LEU 15 N 0.13 2.97 -0.21 0.60 2.01 0.09 -0.36 118.68 123.91 2k1f s LEU 15 Ca 0.27 -0.13 0.01 0.00 0.01 0.00 0.00 54.13 54.29 2k1f s LEU 15 Cb -0.16 -1.64 0.03 0.00 0.01 0.00 0.00 46.19 44.43 2k1f s LEU 15 CO 0.12 0.32 -0.14 -0.54 1.01 0.00 0.00 176.35 177.12 2k1f s LYS 16 N -0.57 2.83 -0.26 1.70 1.02 0.54 -0.08 119.74 124.91 2k1f s LYS 16 Ca 0.08 -0.95 -0.19 0.00 0.02 0.00 0.00 55.97 54.93 2k1f s LYS 16 Cb -0.12 -2.74 -0.02 0.00 -0.52 0.00 0.00 37.83 34.43 2k1f s LYS 16 CO 0.02 -0.32 0.59 0.08 -0.92 0.00 0.00 175.35 174.80 2k1f s VAL 17 N 1.27 5.01 -0.47 3.17 1.01 0.42 -0.88 120.40 129.92 2k1f s VAL 17 Ca 0.01 1.01 -0.10 0.00 0.00 0.00 0.00 61.98 62.90 2k1f s VAL 17 Cb -0.15 -3.91 0.12 0.00 0.00 0.00 0.00 36.38 32.44 2k1f s VAL 17 CO -0.09 0.02 0.36 -0.76 0.00 0.00 0.00 175.10 174.63 2k1f s LEU 18 N 2.45 5.70 0.08 3.92 1.43 0.30 -1.55 118.68 131.01 2k1f s LEU 18 Ca 0.24 -1.85 -0.21 0.00 -1.03 0.00 0.00 54.13 51.28 2k1f s LEU 18 Cb -0.15 -2.03 -0.07 0.00 0.03 0.00 0.00 46.19 43.96 2k1f s LEU 18 CO 0.09 -0.70 0.62 -0.83 0.23 0.00 0.00 176.35 175.76 2k1f s GLY 19 N 2.73 2.72 0.00 -3.19 0.00 0.20 -0.74 107.32 109.03 2k1f s GLY 19 Ca 0.05 0.10 0.13 0.00 0.00 0.00 0.00 44.72 45.00 2k1f s GLY 19 CO 0.00 0.59 1.37 -0.18 0.00 0.00 0.00 173.10 174.88 2k1f n GLN 20 N 1.84 0.10 0.00 2.90 -0.06 -0.53 -1.08 117.38 120.55 2k1f n GLN 20 Ca -0.09 0.22 0.14 0.00 -2.00 0.00 0.00 57.00 55.27 2k1f n GLN 20 Cb 0.50 -1.50 0.79 0.00 -4.06 0.00 0.00 30.24 25.97 2k1f n GLN 20 CO 0.00 0.00 0.00 -0.40 -0.20 0.00 0.00 177.06 176.46 2k1f n ASP 21 N -1.39 0.00 0.00 1.69 5.75 -1.26 -4.90 116.55 116.45 2k1f n ASP 21 Ca 0.05 -0.47 0.00 0.00 -0.01 0.00 0.00 54.79 54.36 2k1f n ASP 21 Cb 0.12 -0.16 0.00 0.00 -1.03 0.00 0.00 41.12 40.05 2k1f n ASP 21 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 2k1f n ASN 22 N -1.16 -0.19 -4.67 -1.12 4.05 -0.24 -5.07 115.26 106.86 2k1f n ASN 22 Ca 0.17 0.00 -0.43 0.00 0.45 0.00 0.00 54.58 54.78 2k1f n ASN 22 Cb 0.17 -0.03 -0.02 0.00 1.23 0.00 0.00 39.78 41.13 2k1f n ASN 22 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 2k1f s ALA 23 N -2.50 3.59 -0.30 5.20 0.00 -1.22 -4.85 121.76 121.67 2k1f s ALA 23 Ca 0.00 0.29 -0.02 0.00 0.00 0.00 0.00 51.96 52.24 2k1f s ALA 23 Cb 0.00 -3.52 0.05 0.00 0.00 0.00 0.00 23.12 19.65 2k1f s ALA 23 CO 0.00 -0.91 -0.00 0.08 0.00 0.00 0.00 175.76 174.93 2k1f s VAL 24 N 2.81 2.96 -0.07 0.00 1.01 -1.26 -0.63 120.40 125.22 2k1f s VAL 24 Ca 0.47 -1.41 0.03 0.00 0.00 0.00 0.00 61.98 61.07 2k1f s VAL 24 Cb -0.17 -2.71 0.01 0.00 0.00 0.00 0.00 36.38 33.51 2k1f s VAL 24 CO 0.11 -0.12 -0.15 -0.69 0.00 0.00 0.00 175.10 174.26 2k1f s VAL 25 N 1.24 1.37 -0.20 2.92 1.01 -0.60 -4.98 120.40 121.17 2k1f s VAL 25 Ca -0.05 -0.62 -0.13 0.00 0.00 0.00 0.00 61.98 61.18 2k1f s VAL 25 Cb -0.20 -1.22 -0.05 0.00 0.00 0.00 0.00 36.38 34.91 2k1f s VAL 25 CO -0.01 0.41 0.25 -1.58 0.00 0.00 0.00 175.10 174.16 2k1f s GLN 26 N 0.55 4.18 0.28 2.72 0.74 -1.26 -0.44 119.66 126.44 2k1f s GLN 26 Ca -0.15 -0.04 0.01 0.00 0.05 0.00 0.00 55.36 55.23 2k1f s GLN 26 Cb -0.16 -3.48 0.01 0.00 1.10 0.00 0.00 33.01 30.48 2k1f s GLN 26 CO 0.05 0.14 0.07 1.19 -0.55 0.00 0.00 175.29 176.19 2k1f n PHE 27 N 3.95 0.12 -3.75 1.67 3.72 0.88 -4.95 117.46 119.10 2k1f n PHE 27 Ca -0.13 -1.34 -0.13 0.00 -0.05 0.00 0.00 57.45 55.81 2k1f n PHE 27 Cb 0.52 -0.20 -0.13 0.00 -0.94 0.00 0.00 39.48 38.73 2k1f n PHE 27 CO 0.00 0.00 0.00 0.21 -0.05 0.00 0.00 176.76 176.92 2k1f s LYS 28 N -3.07 0.21 -0.05 -1.08 2.20 -1.26 -0.73 119.74 115.96 2k1f s LYS 28 Ca 0.05 0.45 0.06 0.00 -0.36 0.00 0.00 55.97 56.17 2k1f s LYS 28 Cb -0.00 -0.05 -0.02 0.00 -1.51 0.00 0.00 37.83 36.24 2k1f s LYS 28 CO 0.03 -0.12 -0.21 -1.50 -0.36 0.00 0.00 175.35 173.19 2k1f s ILE 29 N 0.91 2.43 -0.39 5.43 2.07 0.12 -4.95 121.20 126.83 2k1f s ILE 29 Ca -0.07 -0.95 -0.29 0.00 -1.41 0.00 0.00 60.65 57.94 2k1f s ILE 29 Cb -0.08 -1.90 -0.00 0.00 0.13 0.00 0.00 42.46 40.61 2k1f s ILE 29 CO -0.06 0.58 1.58 -0.75 -1.91 0.00 0.00 174.94 174.38 2k1f s LYS 30 N -0.48 3.45 0.00 3.50 2.47 -1.26 -1.15 119.74 126.27 2k1f s LYS 30 Ca 0.06 1.12 -0.04 0.00 -1.56 0.00 0.00 55.97 55.55 2k1f s LYS 30 Cb -0.11 -4.11 -0.16 0.00 -1.46 0.00 0.00 37.83 31.99 2k1f s LYS 30 CO 0.01 -1.72 2.39 0.36 0.16 0.00 0.00 175.35 176.55 2k1f n LYS 31 N 8.26 1.21 0.00 4.03 2.85 -1.26 -2.42 118.16 130.83 2k1f n LYS 31 Ca 0.19 -0.60 0.00 0.00 -1.05 0.00 0.00 58.31 56.85 2k1f n LYS 31 Cb 0.48 -1.79 0.00 0.00 -0.65 0.00 0.00 35.03 33.07 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 2.67 -0.02 -2.55 5.58 8.25 -1.26 -5.05 115.22 122.84 2k1f n HIS 32 Ca 0.26 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.29 2k1f n HIS 32 Cb 0.56 0.43 -0.03 0.00 1.12 0.00 0.00 29.99 32.07 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 -1.86 4.42 1.06 1.59 -4.23 -1.02 -5.05 115.64 110.56 2k1f s THR 33 Ca 0.00 1.73 -0.17 0.00 -1.18 0.00 0.00 61.69 62.08 2k1f s THR 33 Cb 0.00 -4.11 0.23 0.00 1.34 0.00 0.00 72.50 69.96 2k1f s THR 33 CO 0.00 0.08 1.19 -2.16 -0.54 0.00 0.00 174.62 173.19 2k1f s PRO 34 N 1.49 -0.13 0.39 3.99 0.04 -1.26 -4.79 135.00 134.72 2k1f s PRO 34 Ca 0.55 -0.10 0.15 0.00 0.04 0.00 0.00 61.00 61.63 2k1f s PRO 34 Cb -0.24 -1.73 0.99 0.00 0.04 0.00 0.00 34.50 33.56 2k1f s PRO 34 CO 0.25 -2.98 1.83 -0.07 0.04 0.00 0.00 177.00 176.08 2k1f h LEU 35 N -2.06 0.51 -0.94 -3.56 -0.00 -1.77 -2.38 115.31 105.11 2k1f h LEU 35 Ca -0.46 0.06 0.24 0.00 -0.00 0.00 0.00 57.88 57.72 2k1f h LEU 35 Cb 1.28 -0.04 -0.17 0.00 -0.00 0.00 0.00 40.66 41.73 2k1f h LEU 35 CO 0.41 0.20 -0.00 -0.09 -0.00 0.00 0.00 178.44 178.96 2k1f h ARG 36 N 0.51 0.03 -0.74 1.13 2.43 -1.17 -0.19 114.38 116.38 2k1f h ARG 36 Ca 0.50 -0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.64 2k1f h ARG 36 Cb 1.10 -0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 30.61 2k1f h ARG 36 CO -0.23 0.02 0.36 -0.22 -1.51 0.00 0.00 179.97 178.40 2k1f h LYS 37 N 0.03 1.06 0.23 0.20 3.64 -1.74 0.53 116.57 120.53 2k1f h LYS 37 Ca 0.55 -0.14 -0.01 0.00 -1.27 0.00 0.00 60.65 59.77 2k1f h LYS 37 Cb 1.07 -0.20 0.00 0.00 -0.41 0.00 0.00 32.23 32.69 2k1f h LYS 37 CO -0.88 0.81 -0.11 1.25 -2.27 0.00 0.00 179.45 178.26 2k1f h LEU 38 N 1.05 -0.26 -0.94 5.20 5.85 -1.53 -3.17 115.31 121.51 2k1f h LEU 38 Ca 0.26 -0.24 -0.10 0.00 0.84 0.00 0.00 57.88 58.64 2k1f h LEU 38 Cb 0.10 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.18 2k1f h LEU 38 CO -0.03 0.24 -0.30 0.24 -0.34 0.00 0.00 178.44 178.25 2k1f h MET 39 N -0.92 0.42 -0.23 1.25 2.86 -0.91 -0.12 114.93 117.28 2k1f h MET 39 Ca -0.03 -0.17 -0.08 0.00 -2.06 0.00 0.00 59.70 57.35 2k1f h MET 39 Cb 0.49 -0.02 -0.00 0.00 0.06 0.00 0.00 31.60 32.13 2k1f h MET 39 CO 0.05 0.68 -0.19 -0.91 1.06 0.00 0.00 176.91 177.60 2k1f h ASN 40 N 0.37 0.56 -0.53 1.22 -0.26 -1.07 -2.92 115.58 112.95 2k1f h ASN 40 Ca 0.05 -0.46 -0.02 0.00 -0.56 0.00 0.00 56.30 55.31 2k1f h ASN 40 Cb 0.71 -0.16 -0.02 0.00 -1.06 0.00 0.00 38.32 37.79 2k1f h ASN 40 CO 0.05 0.90 0.24 0.00 -1.06 0.00 0.00 177.43 177.57 2k1f h ALA 41 N 0.68 0.69 0.00 -0.83 0.00 -1.46 -2.30 119.26 116.04 2k1f h ALA 41 Ca 0.04 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.82 2k1f h ALA 41 Cb 0.73 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.31 2k1f h ALA 41 CO 0.05 0.26 0.00 0.66 0.00 0.00 0.00 179.25 180.22 2k1f n TYR 42 N -4.57 0.00 0.00 0.00 4.01 -0.08 -1.13 117.16 115.39 2k1f n TYR 42 Ca 0.02 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.76 2k1f n TYR 42 Cb 0.13 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.16 2k1f n TYR 42 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 2k1f h ASP 44 N 0.00 -0.07 -0.21 0.00 3.32 -1.40 0.16 116.42 118.21 2k1f h ASP 44 Ca 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 57.03 56.97 2k1f h ASP 44 Cb 0.00 0.02 0.00 0.00 0.22 0.00 0.00 39.33 39.57 2k1f h ASP 44 CO 0.00 0.04 0.00 0.54 -1.72 0.00 0.00 179.24 178.10 2k1f n ARG 45 N -5.08 1.51 -0.12 3.56 1.74 -0.28 -2.64 116.66 115.34 2k1f n ARG 45 Ca -0.08 -0.79 -0.26 0.00 -0.77 0.00 0.00 57.85 55.95 2k1f n ARG 45 Cb 0.10 -1.20 -0.11 0.00 -1.02 0.00 0.00 32.46 30.23 2k1f n ARG 45 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2k1f n ALA 46 N 0.12 1.11 0.00 7.54 0.00 -1.02 -4.97 120.51 123.29 2k1f n ALA 46 Ca 0.09 -0.93 0.00 0.00 0.00 0.00 0.00 53.44 52.60 2k1f n ALA 46 Cb 0.20 -0.11 0.00 0.00 0.00 0.00 0.00 19.45 19.54 2k1f n ALA 46 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2k1f n GLY 47 N 1.45 1.65 1.86 0.00 0.00 0.41 -5.08 105.19 105.48 2k1f n GLY 47 Ca -0.47 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.42 2k1f n GLY 47 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 2k1f n LEU 48 N 0.00 0.00 -4.25 0.99 -0.00 -0.40 -5.01 117.00 108.33 2k1f n LEU 48 Ca 0.00 -1.78 -0.14 0.00 -0.00 0.00 0.00 56.01 54.09 2k1f n LEU 48 Cb 0.00 0.76 -0.10 0.00 -0.00 0.00 0.00 43.42 44.08 2k1f n LEU 48 CO 0.00 -0.29 -0.34 -0.44 -0.00 0.00 0.00 177.39 176.33 2k1f s SER 49 N -2.37 1.35 0.07 1.45 0.01 -1.26 -3.69 113.70 109.27 2k1f s SER 49 Ca 0.17 -1.16 0.04 0.00 1.31 0.00 0.00 55.95 56.30 2k1f s SER 49 Cb 0.01 0.09 -0.24 0.00 0.21 0.00 0.00 66.02 66.09 2k1f s SER 49 CO 0.12 -0.54 1.11 -0.03 0.41 0.00 0.00 173.24 174.31 2k1f h MET 50 N 2.68 0.10 -0.02 12.44 4.05 -1.94 -3.28 114.93 128.94 2k1f h MET 50 Ca -0.37 -0.17 0.01 0.00 -0.28 0.00 0.00 59.70 58.89 2k1f h MET 50 Cb 1.20 0.06 -0.00 0.00 -0.80 0.00 0.00 31.60 32.07 2k1f h MET 50 CO 0.63 1.00 0.28 1.96 0.23 0.00 0.00 176.91 181.01 2k1f h GLN 51 N 0.03 0.00 -0.03 0.39 1.08 -2.03 -1.19 115.11 113.37 2k1f h GLN 51 Ca -0.11 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.09 2k1f h GLN 51 Cb 1.88 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 29.31 2k1f h GLN 51 CO 0.14 0.00 -0.04 1.33 -0.95 0.00 0.00 178.83 179.32 2k1f n VAL 52 N -2.99 0.00 -4.33 -0.54 0.24 -1.24 -4.96 118.33 104.52 2k1f n VAL 52 Ca -0.02 -0.48 -0.34 0.00 -2.04 0.00 0.00 64.34 61.46 2k1f n VAL 52 Cb 0.34 1.44 -0.09 0.00 -1.47 0.00 0.00 33.84 34.05 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 -1.86 4.27 -0.07 3.34 1.01 -0.45 -2.54 120.40 124.11 2k1f s VAL 53 Ca 0.25 -0.39 0.02 0.00 0.00 0.00 0.00 61.98 61.86 2k1f s VAL 53 Cb 0.18 -2.85 -0.02 0.00 0.00 0.00 0.00 36.38 33.69 2k1f s VAL 53 CO 0.29 0.50 -0.12 -0.13 0.00 0.00 0.00 175.10 175.65 2k1f s ARG 54 N -1.19 2.74 0.01 2.72 3.00 0.22 -4.99 118.95 121.46 2k1f s ARG 54 Ca 0.16 -0.66 -0.12 0.00 0.00 0.00 0.00 55.73 55.12 2k1f s ARG 54 Cb -0.11 -2.48 0.01 0.00 0.00 0.00 0.00 34.95 32.37 2k1f s ARG 54 CO 0.06 0.55 0.25 -0.59 0.00 0.00 0.00 175.30 175.58 2k1f s PHE 55 N -0.53 -0.08 0.02 -0.53 -0.12 -1.26 -0.52 117.98 114.97 2k1f s PHE 55 Ca 0.07 0.02 0.00 0.00 -0.05 0.00 0.00 56.93 56.98 2k1f s PHE 55 Cb -0.12 0.04 -0.02 0.00 -0.63 0.00 0.00 43.02 42.30 2k1f s PHE 55 CO 0.02 -0.40 -0.03 1.03 -0.05 0.00 0.00 175.22 175.78 2k1f s ARG 56 N -1.85 0.36 -0.07 1.99 3.00 -0.87 -4.60 118.95 116.91 2k1f s ARG 56 Ca -0.10 -0.67 0.02 0.00 0.00 0.00 0.00 55.73 54.98 2k1f s ARG 56 Cb -0.04 0.08 0.01 0.00 0.00 0.00 0.00 34.95 35.00 2k1f s ARG 56 CO 0.01 -0.04 -0.13 0.12 0.00 0.00 0.00 175.30 175.25 2k1f s PHE 57 N -1.65 1.57 -1.84 -0.53 5.36 0.02 -2.50 117.98 118.42 2k1f s PHE 57 Ca -0.14 -0.59 0.00 0.00 -0.96 0.00 0.00 56.93 55.24 2k1f s PHE 57 Cb -0.09 -1.14 0.00 0.00 -0.34 0.00 0.00 43.02 41.46 2k1f s PHE 57 CO -0.02 -0.29 0.00 -3.47 -1.46 0.00 0.00 175.22 169.98 2k1f n ASP 58 N 3.79 -5.16 0.00 6.13 2.03 -1.26 -1.24 116.55 120.84 2k1f n ASP 58 Ca -0.22 0.29 0.00 0.00 0.52 0.00 0.00 54.79 55.38 2k1f n ASP 58 Cb 0.52 -4.48 0.00 0.00 -0.72 0.00 0.00 41.12 36.44 2k1f n ASP 58 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2k1f n GLY 59 N -0.60 1.05 3.64 0.27 0.00 -1.26 -5.04 105.19 103.25 2k1f n GLY 59 Ca -0.20 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.56 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 -0.01 2.32 -0.49 1.61 -0.21 -0.37 -4.96 119.66 117.55 2k1f s GLN 60 Ca 0.00 -1.18 -0.28 0.00 0.02 0.00 0.00 55.36 53.93 2k1f s GLN 60 Cb 0.00 -2.29 -0.01 0.00 1.00 0.00 0.00 33.01 31.70 2k1f s GLN 60 CO 0.00 0.44 1.72 -1.25 -2.12 0.00 0.00 175.29 174.08 2k1f s PRO 61 N -3.01 3.07 0.62 2.91 0.04 -1.26 -0.80 135.00 136.56 2k1f s PRO 61 Ca 0.27 0.87 -0.09 0.00 0.04 0.00 0.00 61.00 62.09 2k1f s PRO 61 Cb -0.09 -4.24 -0.01 0.00 0.04 0.00 0.00 34.50 30.20 2k1f s PRO 61 CO 0.18 -2.20 0.99 -1.50 0.04 0.00 0.00 177.00 174.51 2k1f s ILE 62 N 7.48 4.11 0.53 0.56 2.07 -1.26 -4.98 121.20 129.70 2k1f s ILE 62 Ca 0.68 0.45 -0.11 0.00 -1.41 0.00 0.00 60.65 60.26 2k1f s ILE 62 Cb -0.15 -3.65 -0.05 0.00 0.13 0.00 0.00 42.46 38.74 2k1f s ILE 62 CO 0.27 -0.78 0.92 0.20 -1.91 0.00 0.00 174.94 173.64 2k1f s ASN 63 N -4.26 6.37 0.08 4.50 0.01 -1.26 -5.00 114.94 115.39 2k1f s ASN 63 Ca 0.55 1.29 0.03 0.00 -0.71 0.00 0.00 52.86 54.01 2k1f s ASN 63 Cb -0.11 -2.40 -0.24 0.00 0.41 0.00 0.00 41.25 38.91 2k1f s ASN 63 CO 0.50 -0.67 1.15 1.05 -1.51 0.00 0.00 177.10 177.63 2k1f h GLU 64 N 0.32 0.11 -1.18 -0.60 4.11 -1.98 -3.20 114.58 112.16 2k1f h GLU 64 Ca -0.46 -0.20 -0.41 0.00 0.07 0.00 0.00 59.36 58.36 2k1f h GLU 64 Cb 1.19 0.07 -0.20 0.00 0.50 0.00 0.00 28.75 30.31 2k1f h GLU 64 CO 0.62 1.05 0.53 0.09 0.07 0.00 0.00 179.01 181.38 2k1f n ASN 65 N -3.40 5.48 -4.76 3.06 3.02 -1.26 -0.56 115.26 116.83 2k1f n ASN 65 Ca -0.05 -3.24 -0.29 0.00 -0.03 0.00 0.00 54.58 50.97 2k1f n ASN 65 Cb 0.99 -0.90 0.12 0.00 -0.61 0.00 0.00 39.78 39.37 2k1f n ASN 65 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 2k1f s ASP 66 N -0.58 3.93 -0.09 6.41 -1.08 -1.21 -4.99 116.67 119.06 2k1f s ASP 66 Ca 0.42 0.80 0.03 0.00 -0.52 0.00 0.00 52.55 53.28 2k1f s ASP 66 Cb 0.34 -1.27 -0.01 0.00 -1.46 0.00 0.00 42.92 40.51 2k1f s ASP 66 CO 0.03 -2.27 -0.19 0.42 0.52 0.00 0.00 175.17 173.68 2k1f s THR 67 N -3.48 2.57 -0.92 1.71 -4.23 -1.26 -4.57 115.64 105.45 2k1f s THR 67 Ca 0.64 -0.86 0.00 0.00 -1.18 0.00 0.00 61.69 60.29 2k1f s THR 67 Cb -0.12 -2.01 0.00 0.00 1.34 0.00 0.00 72.50 71.71 2k1f s THR 67 CO 0.51 0.56 0.54 -0.81 -0.54 0.00 0.00 174.62 174.87 2k1f n PRO 68 N 3.16 1.00 -0.02 3.99 -0.04 -1.26 -3.91 135.00 137.92 2k1f n PRO 68 Ca -0.18 0.00 -0.17 0.00 -0.04 0.00 0.00 63.50 63.11 2k1f n PRO 68 Cb 0.52 -1.46 -0.09 0.00 -0.04 0.00 0.00 33.50 32.44 2k1f n PRO 68 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2k1f h THR 69 N 0.00 1.35 0.00 0.52 1.03 -2.01 -3.13 112.91 110.67 2k1f h THR 69 Ca 0.00 -1.90 0.00 0.00 -0.01 0.00 0.00 66.41 64.50 2k1f h THR 69 Cb 0.54 2.21 0.00 0.00 -1.07 0.00 0.00 68.15 69.83 2k1f h THR 69 CO 0.00 0.58 0.00 -1.20 -0.01 0.00 0.00 175.52 174.89 2k1f n SER 70 N -4.16 0.00 -0.03 0.00 7.64 -1.25 -2.11 113.62 113.71 2k1f n SER 70 Ca -0.08 0.18 0.14 0.00 1.01 0.00 0.00 58.87 60.12 2k1f n SER 70 Cb 0.65 -0.35 0.59 0.00 -1.01 0.00 0.00 64.21 64.09 2k1f n SER 70 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 2k1f n LEU 71 N -1.35 0.20 -1.01 -3.43 7.94 -1.18 -4.94 117.00 113.23 2k1f n LEU 71 Ca 0.07 0.25 -0.13 0.00 -1.11 0.00 0.00 56.01 55.09 2k1f n LEU 71 Cb 0.16 -0.33 -0.06 0.00 0.53 0.00 0.00 43.42 43.72 2k1f n LEU 71 CO 0.14 0.04 -0.13 -0.62 -1.11 0.00 0.00 177.39 175.72 2k1f n GLU 72 N -1.32 -1.26 -4.02 1.96 1.02 -0.90 -2.05 120.64 114.08 2k1f n GLU 72 Ca 0.10 0.94 -0.41 0.00 -0.02 0.00 0.00 57.16 57.78 2k1f n GLU 72 Cb 0.30 -5.15 0.01 0.00 -0.02 0.00 0.00 31.44 26.58 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 -1.92 -0.71 -0.19 3.49 0.00 -1.26 -5.05 117.12 111.47 2k1f n MET 73 Ca -0.13 0.17 0.00 0.00 0.00 0.00 0.00 57.70 57.74 2k1f n MET 73 Cb 0.52 -3.10 0.00 0.00 0.00 0.00 0.00 33.22 30.64 2k1f n MET 73 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 175.97 174.06 2k1f n GLU 74 N -4.79 0.20 -3.69 3.17 4.07 -0.87 -5.15 120.64 113.59 2k1f n GLU 74 Ca -0.15 0.00 -0.11 0.00 -0.06 0.00 0.00 57.16 56.85 2k1f n GLU 74 Cb 0.59 0.00 -0.06 0.00 -0.06 0.00 0.00 31.44 31.92 2k1f n GLU 74 CO 0.00 0.00 0.00 -1.83 -0.06 0.00 0.00 177.13 175.24 2k1f s GLU 75 N -2.79 0.98 0.00 5.31 -1.05 -1.26 -4.92 118.70 114.97 2k1f s GLU 75 Ca 0.00 -0.65 0.00 0.00 -0.15 0.00 0.00 54.97 54.17 2k1f s GLU 75 Cb 0.00 0.43 0.00 0.00 -0.44 0.00 0.00 34.13 34.12 2k1f s GLU 75 CO 0.00 -0.36 0.00 0.41 0.95 0.00 0.00 175.26 176.26 2k1f n GLY 76 N 0.04 1.28 3.49 -3.83 0.00 0.52 -4.96 105.19 101.73 2k1f n GLY 76 Ca -0.17 -0.33 -0.42 0.00 0.00 0.00 0.00 46.02 45.10 2k1f n GLY 76 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2k1f n ASP 77 N 0.70 1.39 -4.52 1.61 9.92 -1.01 -4.38 116.55 120.26 2k1f n ASP 77 Ca 0.00 0.02 -0.42 0.00 -0.53 0.00 0.00 54.79 53.87 2k1f n ASP 77 Cb 0.14 -1.22 -0.03 0.00 -0.64 0.00 0.00 41.12 39.37 2k1f n ASP 77 CO 0.00 0.00 0.00 0.42 0.13 0.00 0.00 177.20 177.75 2k1f s THR 78 N 9.57 3.97 -0.23 -3.53 -4.23 -1.26 -0.34 115.64 119.60 2k1f s THR 78 Ca 1.17 0.21 -0.12 0.00 -1.18 0.00 0.00 61.69 61.77 2k1f s THR 78 Cb -0.82 -4.81 -0.05 0.00 1.34 0.00 0.00 72.50 68.16 2k1f s THR 78 CO 0.42 -1.64 0.22 -0.51 -0.54 0.00 0.00 174.62 172.57 2k1f s ILE 79 N 5.04 5.32 0.01 2.99 2.07 -0.06 -4.79 121.20 131.79 2k1f s ILE 79 Ca 0.31 0.32 -0.17 0.00 -1.41 0.00 0.00 60.65 59.71 2k1f s ILE 79 Cb -0.11 -3.56 -0.06 0.00 0.13 0.00 0.00 42.46 38.86 2k1f s ILE 79 CO 0.15 0.32 0.48 -1.83 -1.91 0.00 0.00 174.94 172.15 2k1f s GLU 80 N 1.13 4.08 -0.08 3.50 -1.05 -1.04 -0.54 118.70 124.70 2k1f s GLU 80 Ca 0.11 0.55 0.02 0.00 -0.15 0.00 0.00 54.97 55.50 2k1f s GLU 80 Cb -0.14 -3.25 0.01 0.00 -0.44 0.00 0.00 34.13 30.31 2k1f s GLU 80 CO 0.05 0.61 -0.14 0.08 0.95 0.00 0.00 175.26 176.81 2k1f s VAL 81 N -0.88 1.32 0.29 1.83 1.01 0.08 -2.06 120.40 121.99 2k1f s VAL 81 Ca 0.26 -0.58 0.11 0.00 0.00 0.00 0.00 61.98 61.77 2k1f s VAL 81 Cb -0.18 -1.19 -0.05 0.00 0.00 0.00 0.00 36.38 34.96 2k1f s VAL 81 CO 0.15 0.40 -0.11 -0.47 0.00 0.00 0.00 175.10 175.07 2k1f s TYR 82 N 0.67 2.44 0.34 5.22 5.04 0.33 -1.45 117.35 129.93 2k1f s TYR 82 Ca -0.14 -0.33 0.03 0.00 -2.44 0.00 0.00 57.07 54.19 2k1f s TYR 82 Cb -0.16 -1.15 -0.05 0.00 0.35 0.00 0.00 41.96 40.95 2k1f s TYR 82 CO 0.04 0.65 0.08 -0.65 -1.34 0.00 0.00 175.55 174.32 2k1f s GLN 83 N -3.59 1.69 0.87 4.97 -0.21 -1.26 -0.61 119.66 121.53 2k1f s GLN 83 Ca 0.31 -1.96 -0.12 0.00 0.02 0.00 0.00 55.36 53.61 2k1f s GLN 83 Cb -0.04 -0.77 0.12 0.00 1.00 0.00 0.00 33.01 33.32 2k1f s GLN 83 CO 0.17 -0.26 1.13 1.14 -2.12 0.00 0.00 175.29 175.35 2k1f s GLN 84 N -3.87 1.44 0.35 2.91 -2.07 -1.05 -4.87 119.66 112.50 2k1f s GLN 84 Ca 0.34 0.40 -0.26 0.00 -1.82 0.00 0.00 55.36 54.01 2k1f s GLN 84 Cb 0.07 -1.87 -0.09 0.00 -1.09 0.00 0.00 33.01 30.04 2k1f s GLN 84 CO 0.15 -2.01 1.03 -1.14 -1.32 0.00 0.00 175.29 172.00 2k1f s GLN 85 N -5.24 4.38 0.15 9.60 0.74 -1.26 -4.98 119.66 123.03 2k1f s GLN 85 Ca 0.63 1.53 -0.13 0.00 0.05 0.00 0.00 55.36 57.44 2k1f s GLN 85 Cb -0.15 -2.75 0.01 0.00 1.10 0.00 0.00 33.01 31.22 2k1f s GLN 85 CO 0.53 0.04 1.60 0.00 -0.55 0.00 0.00 175.29 176.92 2k1f h THR 86 N 2.49 1.26 0.00 -0.34 1.03 -2.05 -3.49 112.91 111.82 2k1f h THR 86 Ca -0.48 -1.06 0.00 0.00 -0.01 0.00 0.00 66.41 64.86 2k1f h THR 86 Cb 1.21 1.00 0.00 0.00 -1.07 0.00 0.00 68.15 69.29 2k1f h THR 86 CO 0.64 0.37 0.00 0.61 -0.01 0.00 0.00 175.52 177.13 2k1f n GLY 87 N -0.38 -0.54 0.00 2.99 0.00 -1.26 -5.35 105.19 100.65 2k1f n GLY 87 Ca 0.01 -0.93 0.00 0.00 0.00 0.00 0.00 46.02 45.10 2k1f n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93