#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 5.71 -0.01 6.12 2.88 -1.26 -4.76 113.62 122.30 2k1f n SER 2 Ca 0.00 -3.73 -0.02 0.00 -1.33 0.00 0.00 58.87 53.79 2k1f n SER 2 Cb 0.00 -0.74 -0.01 0.00 -0.75 0.00 0.00 64.21 62.71 2k1f n SER 2 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 2k1f n ASP 3 N -0.35 1.52 0.00 -3.46 8.00 -1.26 -5.02 116.55 115.99 2k1f n ASP 3 Ca 0.41 0.01 0.00 0.00 0.71 0.00 0.00 54.79 55.92 2k1f n ASP 3 Cb 0.42 -0.05 0.00 0.00 -0.02 0.00 0.00 41.12 41.47 2k1f n ASP 3 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 2k1f n GLU 4 N -2.90 0.00 0.21 -1.24 1.02 -1.26 -4.81 120.64 111.66 2k1f n GLU 4 Ca -0.04 0.00 0.04 0.00 -0.02 0.00 0.00 57.16 57.14 2k1f n GLU 4 Cb 0.53 -0.30 0.22 0.00 -0.02 0.00 0.00 31.44 31.87 2k1f n GLU 4 CO 0.00 0.00 0.00 1.57 1.18 0.00 0.00 177.13 179.88 2k1f h LYS 5 N 0.00 0.00 -5.49 3.49 2.10 -2.01 -3.43 116.57 111.24 2k1f h LYS 5 Ca 0.00 0.00 -0.59 0.00 -2.00 0.00 0.00 60.65 58.06 2k1f h LYS 5 Cb 0.00 0.00 -0.10 0.00 -0.90 0.00 0.00 32.23 31.23 2k1f h LYS 5 CO 0.00 0.00 -0.27 -1.59 -2.00 0.00 0.00 179.45 175.59 2k1f s LYS 6 N -3.38 4.24 0.00 0.07 0.00 -1.26 -5.03 119.74 114.38 2k1f s LYS 6 Ca -0.01 0.16 0.00 0.00 0.00 0.00 0.00 55.97 56.13 2k1f s LYS 6 Cb 0.02 -3.47 0.00 0.00 0.00 0.00 0.00 37.83 34.39 2k1f s LYS 6 CO 0.07 0.13 0.00 0.41 0.00 0.00 0.00 175.35 175.97 2k1f n GLY 7 N 3.58 3.64 0.00 0.59 0.00 -1.26 -5.12 105.19 106.62 2k1f n GLY 7 Ca -0.10 -0.43 0.00 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.97 2.00 7.00 -0.02 0.00 -1.26 -5.08 105.19 106.86 2k1f n GLY 8 Ca 0.00 -0.76 0.00 0.00 0.00 0.00 0.00 46.02 45.26 2k1f n GLY 8 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2k1f n GLU 9 N 0.00 0.00 0.00 1.61 1.02 -1.26 -5.02 120.64 116.99 2k1f n GLU 9 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 2k1f n GLU 9 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.42 2k1f n GLU 9 CO 0.00 0.00 0.00 0.25 1.18 0.00 0.00 177.13 178.56 2k1f n THR 10 N 0.00 0.00 -2.35 2.62 -2.24 -1.26 -4.82 114.28 106.23 2k1f n THR 10 Ca 0.00 0.00 -0.36 0.00 -2.27 0.00 0.00 64.05 61.42 2k1f n THR 10 Cb 0.00 0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.20 2k1f n THR 10 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2k1f s GLU 11 N 0.00 3.23 0.23 -0.78 2.02 -1.26 -4.97 118.70 117.16 2k1f s GLU 11 Ca 0.00 -1.12 0.05 0.00 0.02 0.00 0.00 54.97 53.92 2k1f s GLU 11 Cb 0.00 -5.31 -0.03 0.00 0.10 0.00 0.00 34.13 28.89 2k1f s GLU 11 CO 0.00 -2.83 0.27 -1.01 0.02 0.00 0.00 175.26 171.72 2k1f s HIS 12 N 7.16 3.31 0.31 1.61 3.76 -1.26 -1.09 115.29 129.08 2k1f s HIS 12 Ca 0.58 -0.03 0.04 0.00 -0.15 0.00 0.00 55.06 55.49 2k1f s HIS 12 Cb -0.01 -1.52 -0.04 0.00 1.11 0.00 0.00 32.58 32.13 2k1f s HIS 12 CO 0.01 0.48 0.18 0.96 -0.85 0.00 0.00 174.74 175.52 2k1f s ILE 13 N -1.98 0.24 -0.15 0.60 -4.36 -0.81 -4.84 121.20 109.90 2k1f s ILE 13 Ca 0.33 -2.00 -0.00 0.00 -0.26 0.00 0.00 60.65 58.72 2k1f s ILE 13 Cb -0.09 -2.49 0.03 0.00 1.25 0.00 0.00 42.46 41.16 2k1f s ILE 13 CO 0.27 0.00 -0.07 0.20 0.24 0.00 0.00 174.94 175.58 2k1f s ASN 14 N -3.37 2.62 0.05 4.36 0.01 -1.26 -3.29 114.94 114.05 2k1f s ASN 14 Ca 0.36 -0.53 -0.12 0.00 -0.71 0.00 0.00 52.86 51.85 2k1f s ASN 14 Cb 0.04 -0.92 -0.06 0.00 0.41 0.00 0.00 41.25 40.73 2k1f s ASN 14 CO 0.19 -0.15 0.41 -0.76 -1.51 0.00 0.00 177.10 175.28 2k1f s LEU 15 N 1.64 4.41 -0.43 0.60 1.02 -0.04 -2.27 118.68 123.61 2k1f s LEU 15 Ca 0.02 0.88 -0.14 0.00 0.02 0.00 0.00 54.13 54.92 2k1f s LEU 15 Cb -0.14 -2.81 0.05 0.00 0.02 0.00 0.00 46.19 43.31 2k1f s LEU 15 CO -0.08 0.24 0.33 -0.54 0.02 0.00 0.00 176.35 176.32 2k1f s LYS 16 N -1.53 2.92 -0.58 1.70 -0.14 0.59 -2.37 119.74 120.34 2k1f s LYS 16 Ca 0.29 -1.22 -0.17 0.00 -1.36 0.00 0.00 55.97 53.51 2k1f s LYS 16 Cb -0.15 -4.00 0.12 0.00 -1.68 0.00 0.00 37.83 32.12 2k1f s LYS 16 CO 0.16 -0.89 0.60 0.08 -0.76 0.00 0.00 175.35 174.54 2k1f s VAL 17 N 1.62 5.06 -0.57 3.17 1.01 0.17 -1.48 120.40 129.37 2k1f s VAL 17 Ca 0.04 -1.32 -0.20 0.00 0.00 0.00 0.00 61.98 60.50 2k1f s VAL 17 Cb -0.22 -4.41 0.08 0.00 0.00 0.00 0.00 36.38 31.83 2k1f s VAL 17 CO 0.07 -0.99 0.72 -0.76 0.00 0.00 0.00 175.10 174.15 2k1f s LEU 18 N 2.02 5.10 0.09 3.92 1.43 0.42 -1.06 118.68 130.59 2k1f s LEU 18 Ca 0.07 -1.19 -0.26 0.00 -1.03 0.00 0.00 54.13 51.72 2k1f s LEU 18 Cb -0.27 -2.38 -0.06 0.00 0.03 0.00 0.00 46.19 43.51 2k1f s LEU 18 CO 0.04 -1.10 0.80 -0.83 0.23 0.00 0.00 176.35 175.49 2k1f s GLY 19 N 3.34 2.86 0.35 -3.19 0.00 -1.12 -0.25 107.32 109.31 2k1f s GLY 19 Ca 0.14 0.35 0.08 0.00 0.00 0.00 0.00 44.72 45.30 2k1f s GLY 19 CO 0.09 1.07 1.83 -1.61 0.00 0.00 0.00 173.10 174.48 2k1f h GLN 20 N 5.22 0.24 -2.00 2.90 4.15 -1.67 -3.13 115.11 120.81 2k1f h GLN 20 Ca -0.45 -0.07 -0.18 0.00 0.77 0.00 0.00 58.65 58.72 2k1f h GLN 20 Cb 1.21 -0.02 -0.07 0.00 0.21 0.00 0.00 27.48 28.81 2k1f h GLN 20 CO 0.69 0.47 -0.37 -3.47 -1.93 0.00 0.00 178.83 174.22 2k1f n ASP 21 N -4.17 5.22 0.00 -0.69 2.03 -1.26 -4.86 116.55 112.82 2k1f n ASP 21 Ca -0.01 -2.47 0.00 0.00 0.52 0.00 0.00 54.79 52.83 2k1f n ASP 21 Cb 0.35 -1.40 0.00 0.00 -0.72 0.00 0.00 41.12 39.35 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 2.46 0.00 -4.65 1.67 4.13 -1.18 -4.93 115.26 112.76 2k1f n ASN 22 Ca 0.41 0.00 -0.43 0.00 1.68 0.00 0.00 54.58 56.25 2k1f n ASN 22 Cb 0.90 0.00 -0.03 0.00 -1.54 0.00 0.00 39.78 39.11 2k1f n ASN 22 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 2k1f s ALA 23 N 0.00 3.52 -0.17 5.41 0.00 -1.26 -4.74 121.76 124.53 2k1f s ALA 23 Ca 0.00 0.67 -0.14 0.00 0.00 0.00 0.00 51.96 52.48 2k1f s ALA 23 Cb 0.00 -3.75 -0.04 0.00 0.00 0.00 0.00 23.12 19.33 2k1f s ALA 23 CO 0.00 -1.51 0.32 0.08 0.00 0.00 0.00 175.76 174.65 2k1f s VAL 24 N 4.25 5.28 0.25 0.00 1.01 -1.26 -2.79 120.40 127.14 2k1f s VAL 24 Ca 0.68 0.60 0.11 0.00 0.00 0.00 0.00 61.98 63.37 2k1f s VAL 24 Cb -0.28 -3.66 -0.05 0.00 0.00 0.00 0.00 36.38 32.39 2k1f s VAL 24 CO 0.26 0.35 -0.20 -0.69 0.00 0.00 0.00 175.10 174.82 2k1f s VAL 25 N 0.68 2.36 -0.01 2.92 1.01 -0.23 -4.99 120.40 122.15 2k1f s VAL 25 Ca 0.17 -2.29 0.06 0.00 0.00 0.00 0.00 61.98 59.92 2k1f s VAL 25 Cb -0.13 -2.22 -0.02 0.00 0.00 0.00 0.00 36.38 34.01 2k1f s VAL 25 CO 0.05 -0.36 -0.19 -1.10 0.00 0.00 0.00 175.10 173.51 2k1f s GLN 26 N -3.32 1.49 0.08 2.72 1.11 -1.26 -0.66 119.66 119.83 2k1f s GLN 26 Ca 0.27 -0.70 0.09 0.00 0.01 0.00 0.00 55.36 55.02 2k1f s GLN 26 Cb -0.05 -1.46 -0.03 0.00 -1.01 0.00 0.00 33.01 30.45 2k1f s GLN 26 CO 0.13 0.40 -0.24 -0.06 0.01 0.00 0.00 175.29 175.52 2k1f s PHE 27 N -0.49 2.09 -0.06 0.91 0.08 -1.00 -4.97 117.98 114.54 2k1f s PHE 27 Ca 0.07 -0.40 0.03 0.00 0.12 0.00 0.00 56.93 56.75 2k1f s PHE 27 Cb -0.07 -1.19 -0.03 0.00 -0.57 0.00 0.00 43.02 41.16 2k1f s PHE 27 CO -0.00 0.20 -0.12 0.15 -0.10 0.00 0.00 175.22 175.34 2k1f s LYS 28 N -1.60 2.64 0.32 0.44 1.02 -1.26 -0.86 119.74 120.43 2k1f s LYS 28 Ca 0.10 -0.66 0.02 0.00 0.02 0.00 0.00 55.97 55.45 2k1f s LYS 28 Cb -0.10 -2.45 -0.01 0.00 -0.52 0.00 0.00 37.83 34.76 2k1f s LYS 28 CO 0.04 0.60 0.38 1.51 -0.92 0.00 0.00 175.35 176.95 2k1f n ILE 29 N 2.40 0.00 -3.78 2.17 3.06 -1.21 -5.00 119.36 117.01 2k1f n ILE 29 Ca -0.17 -1.91 -0.22 0.00 -2.50 0.00 0.00 62.75 57.94 2k1f n ILE 29 Cb 0.52 1.07 -0.02 0.00 0.54 0.00 0.00 39.64 41.76 2k1f n ILE 29 CO 0.00 0.00 0.00 -0.54 -2.50 0.00 0.00 176.55 173.51 2k1f s LYS 30 N -2.96 3.46 0.03 9.51 1.02 -1.26 -1.92 119.74 127.61 2k1f s LYS 30 Ca 0.31 -0.61 -0.19 0.00 0.02 0.00 0.00 55.97 55.50 2k1f s LYS 30 Cb 0.00 -2.82 -0.20 0.00 -0.52 0.00 0.00 37.83 34.30 2k1f s LYS 30 CO 0.22 0.34 1.19 0.87 -0.92 0.00 0.00 175.35 177.05 2k1f h LYS 31 N 1.08 0.46 -0.00 1.68 1.57 -1.43 -3.26 116.57 116.67 2k1f h LYS 31 Ca -0.51 -0.41 0.00 0.00 -1.87 0.00 0.00 60.65 57.86 2k1f h LYS 31 Cb 1.22 0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.63 2k1f h LYS 31 CO 0.61 1.05 -0.01 -2.39 -0.57 0.00 0.00 179.45 178.14 2k1f n HIS 32 N -4.26 0.00 -3.13 -1.35 1.44 -1.26 -3.47 115.22 103.18 2k1f n HIS 32 Ca -0.09 0.00 -0.39 0.00 -2.01 0.00 0.00 57.72 55.23 2k1f n HIS 32 Cb 0.61 -0.14 -0.05 0.00 0.12 0.00 0.00 29.99 30.52 2k1f n HIS 32 CO 0.00 0.00 0.00 0.95 -2.81 0.00 0.00 176.34 174.48 2k1f s THR 33 N -2.29 5.04 0.67 0.61 -4.23 -1.23 -5.07 115.64 109.13 2k1f s THR 33 Ca 0.38 1.30 -0.13 0.00 -1.18 0.00 0.00 61.69 62.06 2k1f s THR 33 Cb 0.21 -3.97 0.00 0.00 1.34 0.00 0.00 72.50 70.08 2k1f s THR 33 CO 0.42 0.31 1.07 -2.16 -0.54 0.00 0.00 174.62 173.72 2k1f s PRO 34 N 0.52 2.91 0.23 3.99 0.04 -1.26 -4.83 135.00 136.60 2k1f s PRO 34 Ca 0.34 1.14 0.12 0.00 0.04 0.00 0.00 61.00 62.64 2k1f s PRO 34 Cb -0.17 -1.98 0.04 0.00 0.04 0.00 0.00 34.50 32.43 2k1f s PRO 34 CO 0.16 -1.13 1.42 -0.07 0.04 0.00 0.00 177.00 177.43 2k1f h LEU 35 N -0.32 0.00 -1.19 -3.56 -0.00 -1.86 -3.34 115.31 105.05 2k1f h LEU 35 Ca -0.45 0.00 0.20 0.00 -0.00 0.00 0.00 57.88 57.63 2k1f h LEU 35 Cb 1.22 0.00 -0.09 0.00 -0.00 0.00 0.00 40.66 41.79 2k1f h LEU 35 CO 0.56 0.67 0.62 -0.09 -0.00 0.00 0.00 178.44 180.19 2k1f h ARG 36 N 0.00 0.61 -0.45 1.13 2.43 -1.94 -1.69 114.38 114.48 2k1f h ARG 36 Ca -0.01 -0.04 0.02 0.00 -0.81 0.00 0.00 59.98 59.14 2k1f h ARG 36 Cb 1.46 -0.14 -0.03 0.00 -0.42 0.00 0.00 29.97 30.85 2k1f h ARG 36 CO 0.09 0.41 0.27 -0.22 -1.51 0.00 0.00 179.97 179.00 2k1f h LYS 37 N 0.63 0.53 -0.03 0.20 3.11 -1.97 -1.25 116.57 117.79 2k1f h LYS 37 Ca 0.55 -0.03 -0.02 0.00 -2.81 0.00 0.00 60.65 58.34 2k1f h LYS 37 Cb 1.04 -0.12 -0.00 0.00 -1.00 0.00 0.00 32.23 32.15 2k1f h LYS 37 CO -0.31 0.35 -0.04 1.25 -2.81 0.00 0.00 179.45 177.89 2k1f h LEU 38 N 0.55 0.09 -0.22 5.20 5.85 -1.58 -2.23 115.31 122.96 2k1f h LEU 38 Ca 0.18 -0.54 0.06 0.00 0.84 0.00 0.00 57.88 58.42 2k1f h LEU 38 Cb -0.00 -0.02 -0.07 0.00 0.37 0.00 0.00 40.66 40.94 2k1f h LEU 38 CO -0.07 0.61 -0.23 0.24 -0.34 0.00 0.00 178.44 178.65 2k1f h MET 39 N -0.43 -0.23 -0.02 1.25 2.86 -1.35 -1.20 114.93 115.81 2k1f h MET 39 Ca 0.00 0.02 -0.00 0.00 -2.06 0.00 0.00 59.70 57.66 2k1f h MET 39 Cb 0.59 0.05 -0.00 0.00 0.06 0.00 0.00 31.60 32.30 2k1f h MET 39 CO 0.01 -0.16 0.00 -0.91 1.06 0.00 0.00 176.91 176.92 2k1f h ASN 40 N -0.24 0.04 -0.88 1.22 2.35 -1.33 -2.58 115.58 114.16 2k1f h ASN 40 Ca 0.13 -0.27 0.13 0.00 -0.55 0.00 0.00 56.30 55.75 2k1f h ASN 40 Cb 0.44 -0.01 -0.09 0.00 0.05 0.00 0.00 38.32 38.72 2k1f h ASN 40 CO -0.37 0.29 0.49 0.00 -1.65 0.00 0.00 177.43 176.20 2k1f h ALA 41 N 0.74 1.32 -0.26 -0.83 0.00 -1.15 0.31 119.26 119.39 2k1f h ALA 41 Ca 0.01 0.06 -0.08 0.00 0.00 0.00 0.00 54.91 54.90 2k1f h ALA 41 Cb 0.27 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 2k1f h ALA 41 CO 0.00 0.01 -0.14 1.88 0.00 0.00 0.00 179.25 181.01 2k1f h TYR 42 N 0.73 0.64 -0.56 0.00 -1.99 -1.25 -1.35 116.97 113.20 2k1f h TYR 42 Ca 0.46 -0.16 -0.01 0.00 2.00 0.00 0.00 58.73 61.01 2k1f h TYR 42 Cb 0.57 -0.15 -0.03 0.00 2.00 0.00 0.00 36.73 39.13 2k1f h TYR 42 CO -0.06 0.81 0.30 0.00 -0.00 0.00 0.00 178.16 179.21 2k1f h ASP 44 N 0.75 -0.63 1.59 0.00 3.32 -0.40 0.21 116.42 121.26 2k1f h ASP 44 Ca 0.19 0.09 0.00 0.00 0.02 0.00 0.00 57.03 57.34 2k1f h ASP 44 Cb 0.06 0.27 0.00 0.00 0.22 0.00 0.00 39.33 39.88 2k1f h ASP 44 CO -0.03 -0.27 0.00 -0.09 -1.72 0.00 0.00 179.24 177.13 2k1f h ARG 45 N -0.32 0.00 0.17 3.56 2.43 -1.21 -2.58 114.38 116.43 2k1f h ARG 45 Ca 0.07 0.00 -0.27 0.00 -0.81 0.00 0.00 59.98 58.97 2k1f h ARG 45 Cb 0.41 0.00 0.03 0.00 -0.42 0.00 0.00 29.97 29.99 2k1f h ARG 45 CO -0.22 0.00 -1.16 0.00 -1.51 0.00 0.00 179.97 177.08 2k1f h ALA 46 N 2.02 -0.09 -0.24 2.80 0.00 -1.34 -3.49 119.26 118.91 2k1f h ALA 46 Ca 0.00 -0.77 0.00 0.00 0.00 0.00 0.00 54.91 54.14 2k1f h ALA 46 Cb 0.80 0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.72 2k1f h ALA 46 CO 0.00 0.56 0.00 0.41 0.00 0.00 0.00 179.25 180.22 2k1f n GLY 47 N 1.58 0.97 3.77 0.00 0.00 0.67 -5.09 105.19 107.10 2k1f n GLY 47 Ca -0.15 -0.51 -0.29 0.00 0.00 0.00 0.00 46.02 45.07 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 -0.24 3.76 -0.01 0.99 0.05 -0.81 -5.03 118.68 117.39 2k1f s LEU 48 Ca 0.00 -0.08 -0.30 0.00 0.05 0.00 0.00 54.13 53.80 2k1f s LEU 48 Cb 0.00 -2.42 -0.03 0.00 -2.05 0.00 0.00 46.19 41.69 2k1f s LEU 48 CO 0.00 0.13 1.04 -0.44 -0.55 0.00 0.00 176.35 176.53 2k1f s SER 49 N -2.68 7.28 0.42 1.48 0.01 -1.26 -4.76 113.70 114.19 2k1f s SER 49 Ca 0.30 1.72 0.08 0.00 1.31 0.00 0.00 55.95 59.36 2k1f s SER 49 Cb -0.11 -2.57 0.92 0.00 0.21 0.00 0.00 66.02 64.47 2k1f s SER 49 CO 0.22 -0.35 2.07 -0.03 0.41 0.00 0.00 173.24 175.56 2k1f h MET 50 N 6.89 0.47 -1.00 12.44 4.05 -1.97 -2.93 114.93 132.88 2k1f h MET 50 Ca -0.39 -0.03 0.33 0.00 -0.28 0.00 0.00 59.70 59.33 2k1f h MET 50 Cb 1.20 -0.11 -0.15 0.00 -0.80 0.00 0.00 31.60 31.75 2k1f h MET 50 CO 0.79 0.31 0.57 1.96 0.23 0.00 0.00 176.91 180.76 2k1f h GLN 51 N 0.48 0.29 -0.29 0.39 1.08 -2.03 -1.53 115.11 113.50 2k1f h GLN 51 Ca 0.14 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.32 2k1f h GLN 51 Cb -0.03 -0.07 0.00 0.00 -0.05 0.00 0.00 27.48 27.34 2k1f h GLN 51 CO -0.03 0.19 0.00 1.33 -0.95 0.00 0.00 178.83 179.37 2k1f n VAL 52 N -5.07 0.37 -3.72 -0.54 0.24 -1.10 -4.66 118.33 103.85 2k1f n VAL 52 Ca 0.32 -0.50 -0.29 0.00 -2.04 0.00 0.00 64.34 61.83 2k1f n VAL 52 Cb 1.01 0.50 -0.13 0.00 -1.47 0.00 0.00 33.84 33.75 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 -1.63 1.53 0.34 3.34 1.01 -0.58 -1.16 120.40 123.25 2k1f s VAL 53 Ca 0.33 -2.72 -0.03 0.00 0.00 0.00 0.00 61.98 59.56 2k1f s VAL 53 Cb 0.18 -2.06 -0.04 0.00 0.00 0.00 0.00 36.38 34.46 2k1f s VAL 53 CO 0.26 -0.91 0.59 -0.13 0.00 0.00 0.00 175.10 174.91 2k1f s ARG 54 N 0.18 3.55 0.04 2.72 0.52 -0.90 -4.91 118.95 120.15 2k1f s ARG 54 Ca 0.19 -0.11 -0.11 0.00 -0.52 0.00 0.00 55.73 55.18 2k1f s ARG 54 Cb -0.22 -2.61 0.01 0.00 0.52 0.00 0.00 34.95 32.65 2k1f s ARG 54 CO -0.02 0.12 0.24 -0.59 0.02 0.00 0.00 175.30 175.07 2k1f s PHE 55 N -2.29 -0.02 0.10 -0.53 -0.71 -1.26 -0.55 117.98 112.73 2k1f s PHE 55 Ca 0.43 -0.16 0.05 0.00 -1.04 0.00 0.00 56.93 56.21 2k1f s PHE 55 Cb -0.10 0.02 -0.03 0.00 -1.21 0.00 0.00 43.02 41.70 2k1f s PHE 55 CO 0.35 -0.45 -0.12 1.03 -1.34 0.00 0.00 175.22 174.69 2k1f s ARG 56 N -2.48 0.89 -0.16 1.99 3.00 -1.20 -4.72 118.95 116.27 2k1f s ARG 56 Ca -0.06 -1.14 0.01 0.00 0.00 0.00 0.00 55.73 54.54 2k1f s ARG 56 Cb -0.01 -0.69 0.00 0.00 0.00 0.00 0.00 34.95 34.25 2k1f s ARG 56 CO -0.03 0.13 -0.17 0.12 0.00 0.00 0.00 175.30 175.35 2k1f s PHE 57 N -2.13 2.77 -1.46 -0.53 5.36 0.13 -0.90 117.98 121.21 2k1f s PHE 57 Ca 0.05 -1.21 0.00 0.00 -0.96 0.00 0.00 56.93 54.81 2k1f s PHE 57 Cb -0.05 -1.89 0.00 0.00 -0.34 0.00 0.00 43.02 40.74 2k1f s PHE 57 CO 0.01 -0.57 0.00 -3.47 -1.46 0.00 0.00 175.22 169.73 2k1f n ASP 58 N 4.21 -4.37 0.00 6.13 2.03 -0.76 -1.34 116.55 122.45 2k1f n ASP 58 Ca -0.20 0.24 0.00 0.00 0.52 0.00 0.00 54.79 55.35 2k1f n ASP 58 Cb 0.51 -3.81 0.00 0.00 -0.72 0.00 0.00 41.12 37.10 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 -0.61 3.45 3.50 0.27 0.00 -1.26 -5.07 105.19 105.46 2k1f n GLY 59 Ca -0.17 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.91 1.78 0.80 1.61 -0.21 -0.45 -4.97 119.66 117.31 2k1f s GLN 60 Ca 0.00 -1.74 -0.11 0.00 0.02 0.00 0.00 55.36 53.53 2k1f s GLN 60 Cb 0.00 -1.82 0.07 0.00 1.00 0.00 0.00 33.01 32.26 2k1f s GLN 60 CO 0.00 0.31 1.09 -1.25 -2.12 0.00 0.00 175.29 173.32 2k1f s PRO 61 N -3.54 2.09 0.04 2.91 0.04 -1.26 0.18 135.00 135.45 2k1f s PRO 61 Ca 0.31 0.76 -0.06 0.00 0.04 0.00 0.00 61.00 62.05 2k1f s PRO 61 Cb -0.04 -1.91 -0.01 0.00 0.04 0.00 0.00 34.50 32.58 2k1f s PRO 61 CO 0.16 -1.65 0.10 -1.50 0.04 0.00 0.00 177.00 174.15 2k1f s ILE 62 N -3.08 0.13 0.28 0.56 2.07 -1.26 -4.78 121.20 115.12 2k1f s ILE 62 Ca 0.61 -1.10 0.04 0.00 -1.41 0.00 0.00 60.65 58.78 2k1f s ILE 62 Cb -0.15 -0.92 -0.03 0.00 0.13 0.00 0.00 42.46 41.49 2k1f s ILE 62 CO 0.55 -0.61 0.42 0.20 -1.91 0.00 0.00 174.94 173.59 2k1f s ASN 63 N -2.16 6.28 0.24 4.50 -0.87 -1.26 -5.01 114.94 116.66 2k1f s ASN 63 Ca -0.04 0.16 0.24 0.00 -1.57 0.00 0.00 52.86 51.65 2k1f s ASN 63 Cb -0.01 -1.86 0.92 0.00 -0.02 0.00 0.00 41.25 40.29 2k1f s ASN 63 CO -0.05 -0.17 1.73 -1.84 -2.57 0.00 0.00 177.10 174.21 2k1f n GLU 64 N -1.54 0.21 0.00 -0.60 0.00 -1.26 -2.20 120.64 115.25 2k1f n GLU 64 Ca -0.07 0.34 0.14 0.00 0.00 0.00 0.00 57.16 57.57 2k1f n GLU 64 Cb 0.57 -1.84 0.52 0.00 0.00 0.00 0.00 31.44 30.69 2k1f n GLU 64 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.13 177.22 2k1f n ASN 65 N -2.23 0.28 -4.58 -1.84 3.02 -1.26 -2.97 115.26 105.68 2k1f n ASN 65 Ca 0.03 -0.06 -0.42 0.00 -0.03 0.00 0.00 54.58 54.10 2k1f n ASN 65 Cb 0.30 -0.16 -0.02 0.00 -0.61 0.00 0.00 39.78 39.29 2k1f n ASN 65 CO 0.00 0.00 0.00 -1.81 -2.62 0.00 0.00 177.26 172.83 2k1f s ASP 66 N -2.82 6.34 0.09 6.41 1.01 -0.94 -5.02 116.67 121.74 2k1f s ASP 66 Ca 0.18 0.15 0.01 0.00 0.71 0.00 0.00 52.55 53.60 2k1f s ASP 66 Cb 0.19 -2.55 -0.04 0.00 1.01 0.00 0.00 42.92 41.53 2k1f s ASP 66 CO 0.56 -1.57 0.22 0.42 0.21 0.00 0.00 175.17 175.01 2k1f s THR 67 N 5.33 5.32 -1.26 -1.27 -4.23 -1.26 -4.85 115.64 113.40 2k1f s THR 67 Ca 0.46 -0.50 0.24 0.00 -1.18 0.00 0.00 61.69 60.70 2k1f s THR 67 Cb -0.09 -3.64 0.33 0.00 1.34 0.00 0.00 72.50 70.45 2k1f s THR 67 CO 0.25 0.07 1.78 -0.81 -0.54 0.00 0.00 174.62 175.37 2k1f n PRO 68 N 0.06 0.21 0.09 3.99 -0.04 -1.26 -1.63 135.00 136.42 2k1f n PRO 68 Ca -0.06 0.07 -0.23 0.00 -0.04 0.00 0.00 63.50 63.24 2k1f n PRO 68 Cb 0.52 -1.50 -0.15 0.00 -0.04 0.00 0.00 33.50 32.33 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 1.17 0.00 0.52 1.03 -1.90 -2.90 112.91 110.83 2k1f h THR 69 Ca 0.00 -2.58 -0.15 0.00 -0.01 0.00 0.00 66.41 63.67 2k1f h THR 69 Cb 0.30 2.94 -0.02 0.00 -1.07 0.00 0.00 68.15 70.29 2k1f h THR 69 CO 0.00 0.80 -0.70 0.28 -0.01 0.00 0.00 175.52 175.89 2k1f h SER 70 N 0.01 0.00 -0.26 0.00 0.02 -1.87 -3.26 113.55 108.20 2k1f h SER 70 Ca -0.28 0.00 -0.16 0.00 -0.84 0.00 0.00 61.79 60.51 2k1f h SER 70 Cb 2.03 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 64.56 2k1f h SER 70 CO 0.20 0.70 -0.45 0.25 -1.14 0.00 0.00 176.83 176.39 2k1f h LEU 71 N 0.00 0.89 0.56 5.07 5.85 -1.45 -3.48 115.31 122.75 2k1f h LEU 71 Ca -0.01 -0.43 -0.24 0.00 0.84 0.00 0.00 57.88 58.04 2k1f h LEU 71 Cb 1.36 -0.25 -0.10 0.00 0.37 0.00 0.00 40.66 42.04 2k1f h LEU 71 CO 0.09 1.20 -0.22 -0.62 -0.34 0.00 0.00 178.44 178.56 2k1f n GLU 72 N -4.03 -0.94 -1.96 1.25 1.02 -1.09 -5.03 120.64 109.86 2k1f n GLU 72 Ca -0.03 0.90 -0.41 0.00 -0.02 0.00 0.00 57.16 57.60 2k1f n GLU 72 Cb 0.57 -4.94 -0.01 0.00 -0.02 0.00 0.00 31.44 27.04 2k1f n GLU 72 CO 0.00 0.00 0.00 1.41 1.18 0.00 0.00 177.13 179.72 2k1f s MET 73 N -2.93 4.24 -0.00 3.49 -2.45 -1.26 -5.01 119.30 115.38 2k1f s MET 73 Ca 0.00 2.38 -0.00 0.00 -1.25 0.00 0.00 55.69 56.82 2k1f s MET 73 Cb 0.00 -3.04 -0.00 0.00 1.25 0.00 0.00 34.83 33.04 2k1f s MET 73 CO 0.00 -0.39 0.19 1.49 1.05 0.00 0.00 175.02 177.36 2k1f h GLU 74 N 3.75 -0.00 -3.44 4.11 4.81 -1.96 -3.46 114.58 118.38 2k1f h GLU 74 Ca -0.49 0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 58.71 2k1f h GLU 74 Cb 1.23 0.00 -0.10 0.00 0.63 0.00 0.00 28.75 30.51 2k1f h GLU 74 CO 0.69 -0.00 -0.04 -1.83 -0.73 0.00 0.00 179.01 177.09 2k1f s GLU 75 N -1.37 1.38 0.00 1.92 -1.05 -1.26 -4.84 118.70 113.48 2k1f s GLU 75 Ca -0.00 -0.98 0.00 0.00 -0.15 0.00 0.00 54.97 53.84 2k1f s GLU 75 Cb 0.00 0.49 0.00 0.00 -0.44 0.00 0.00 34.13 34.18 2k1f s GLU 75 CO 0.00 -0.57 0.00 0.41 0.95 0.00 0.00 175.26 176.05 2k1f n GLY 76 N -0.33 1.76 3.63 -3.83 0.00 -0.96 -4.98 105.19 100.48 2k1f n GLY 76 Ca -0.08 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.51 2k1f n GLY 76 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2k1f s ASP 77 N -2.00 6.72 -0.57 1.61 1.11 -1.20 -4.76 116.67 117.59 2k1f s ASP 77 Ca 0.00 1.23 -0.21 0.00 0.18 0.00 0.00 52.55 53.75 2k1f s ASP 77 Cb 0.00 -2.54 0.07 0.00 1.07 0.00 0.00 42.92 41.52 2k1f s ASP 77 CO 0.00 -1.04 0.77 0.42 1.18 0.00 0.00 175.17 176.51 2k1f s THR 78 N 4.23 4.66 -0.14 -1.27 -4.23 -1.26 -0.30 115.64 117.34 2k1f s THR 78 Ca 0.55 -0.43 0.02 0.00 -1.18 0.00 0.00 61.69 60.65 2k1f s THR 78 Cb -0.17 -4.47 0.00 0.00 1.34 0.00 0.00 72.50 69.21 2k1f s THR 78 CO 0.22 -1.07 -0.20 -0.51 -0.54 0.00 0.00 174.62 172.52 2k1f s ILE 79 N 3.19 2.32 0.18 2.99 2.07 -0.55 -1.82 121.20 129.58 2k1f s ILE 79 Ca 0.19 -0.90 -0.13 0.00 -1.41 0.00 0.00 60.65 58.40 2k1f s ILE 79 Cb -0.19 -1.94 -0.07 0.00 0.13 0.00 0.00 42.46 40.39 2k1f s ILE 79 CO 0.12 0.54 0.55 -1.83 -1.91 0.00 0.00 174.94 172.41 2k1f s GLU 80 N 0.70 3.92 -0.24 3.50 -1.05 -0.08 -0.44 118.70 125.01 2k1f s GLU 80 Ca -0.09 0.42 0.01 0.00 -0.15 0.00 0.00 54.97 55.15 2k1f s GLU 80 Cb -0.16 -2.82 0.04 0.00 -0.44 0.00 0.00 34.13 30.75 2k1f s GLU 80 CO 0.01 0.41 -0.11 0.08 0.95 0.00 0.00 175.26 176.61 2k1f s VAL 81 N -1.60 2.44 -0.55 1.83 1.01 0.65 -3.27 120.40 120.91 2k1f s VAL 81 Ca 0.41 -1.21 -0.17 0.00 0.00 0.00 0.00 61.98 61.02 2k1f s VAL 81 Cb -0.13 -2.26 0.12 0.00 0.00 0.00 0.00 36.38 34.11 2k1f s VAL 81 CO 0.20 0.21 0.55 -0.47 0.00 0.00 0.00 175.10 175.59 2k1f s TYR 82 N 1.24 3.18 -0.08 5.22 5.04 0.29 -1.80 117.35 130.44 2k1f s TYR 82 Ca -0.02 -1.20 -0.26 0.00 -2.44 0.00 0.00 57.07 53.16 2k1f s TYR 82 Cb -0.17 -3.85 -0.03 0.00 0.35 0.00 0.00 41.96 38.27 2k1f s TYR 82 CO -0.07 -1.09 0.81 -0.65 -1.34 0.00 0.00 175.55 173.22 2k1f s GLN 83 N 1.89 4.42 -0.17 4.97 -0.21 -1.26 -2.11 119.66 127.19 2k1f s GLN 83 Ca 0.05 1.06 -0.09 0.00 0.02 0.00 0.00 55.36 56.40 2k1f s GLN 83 Cb -0.28 -3.49 -0.22 0.00 1.00 0.00 0.00 33.01 30.01 2k1f s GLN 83 CO 0.04 -0.09 0.19 0.94 -2.12 0.00 0.00 175.29 174.24 2k1f n GLN 84 N 4.29 0.69 -2.60 2.91 7.27 -0.31 -4.90 117.38 124.73 2k1f n GLN 84 Ca 0.02 0.31 -0.43 0.00 0.07 0.00 0.00 57.00 56.98 2k1f n GLN 84 Cb 0.50 -1.67 -0.02 0.00 2.41 0.00 0.00 30.24 31.46 2k1f n GLN 84 CO 0.00 0.00 0.00 -1.14 0.07 0.00 0.00 177.06 175.99 2k1f s GLN 85 N -2.51 4.22 -1.18 3.69 0.74 -1.26 -4.98 119.66 118.38 2k1f s GLN 85 Ca -0.27 1.39 -0.18 0.00 0.05 0.00 0.00 55.36 56.34 2k1f s GLN 85 Cb 0.07 -3.69 0.09 0.00 1.10 0.00 0.00 33.01 30.59 2k1f s GLN 85 CO 0.68 -0.70 1.55 0.99 -0.55 0.00 0.00 175.29 177.27 2k1f s THR 86 N 3.36 4.32 0.00 -0.34 2.01 -1.26 -4.83 115.64 118.90 2k1f s THR 86 Ca 0.47 -1.76 0.00 0.00 0.31 0.00 0.00 61.69 60.71 2k1f s THR 86 Cb -0.16 -5.07 0.00 0.00 0.01 0.00 0.00 72.50 67.28 2k1f s THR 86 CO 0.10 -1.87 0.00 0.61 -0.69 0.00 0.00 174.62 172.76 2k1f n GLY 87 N 5.49 2.55 0.00 4.40 0.00 -1.26 -5.32 105.19 111.06 2k1f n GLY 87 Ca 0.40 0.06 0.00 0.00 0.00 0.00 0.00 46.02 46.48 2k1f n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93