#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1f h SER 2 N 0.00 -0.34 0.00 3.17 4.64 -1.99 -3.45 113.55 115.58 2k1f h SER 2 Ca 0.00 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.33 2k1f h SER 2 Cb 0.00 0.09 0.00 0.00 -0.31 0.00 0.00 62.40 62.18 2k1f h SER 2 CO 0.00 0.02 0.00 0.47 -0.87 0.00 0.00 176.83 176.45 2k1f n ASP 3 N -4.52 0.00 -4.57 4.97 9.92 -1.26 -5.07 116.55 116.02 2k1f n ASP 3 Ca -0.05 0.00 -0.25 0.00 -0.53 0.00 0.00 54.79 53.96 2k1f n ASP 3 Cb 0.16 0.00 0.13 0.00 -0.64 0.00 0.00 41.12 40.77 2k1f n ASP 3 CO 0.00 0.00 0.00 -0.70 0.13 0.00 0.00 177.20 176.63 2k1f s GLU 4 N 0.24 1.44 -0.15 -1.24 2.12 -1.26 -4.84 118.70 115.01 2k1f s GLU 4 Ca 0.00 -1.09 -0.04 0.00 0.36 0.00 0.00 54.97 54.21 2k1f s GLU 4 Cb 0.00 -2.26 0.01 0.00 0.26 0.00 0.00 34.13 32.15 2k1f s GLU 4 CO 0.00 -1.65 0.07 1.63 -0.54 0.00 0.00 175.26 174.77 2k1f n LYS 5 N -3.00 -2.70 0.00 4.30 4.01 -1.26 -0.24 118.16 119.27 2k1f n LYS 5 Ca 0.16 2.25 0.00 0.00 -0.51 0.00 0.00 58.31 60.21 2k1f n LYS 5 Cb 0.60 -3.49 0.00 0.00 -0.51 0.00 0.00 35.03 31.64 2k1f n LYS 5 CO 0.00 0.00 0.00 1.63 -1.11 0.00 0.00 177.40 177.92 2k1f n LYS 6 N 1.46 0.00 0.00 1.97 5.02 -1.26 -1.22 118.16 124.12 2k1f n LYS 6 Ca -0.12 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.17 2k1f n LYS 6 Cb 0.30 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.31 2k1f n LYS 6 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2k1f n GLY 7 N 5.00 -1.20 0.00 0.72 0.00 -1.26 -4.82 105.19 103.62 2k1f n GLY 7 Ca 0.00 0.48 0.00 0.00 0.00 0.00 0.00 46.02 46.50 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 1.11 3.63 -0.02 0.00 -1.26 -5.09 105.19 103.56 2k1f n GLY 8 Ca 0.00 -0.59 -0.43 0.00 0.00 0.00 0.00 46.02 45.00 2k1f n GLY 8 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2k1f s GLU 9 N -0.05 3.83 0.00 1.61 2.02 -1.26 -4.92 118.70 119.94 2k1f s GLU 9 Ca 0.00 1.46 0.00 0.00 0.02 0.00 0.00 54.97 56.45 2k1f s GLU 9 Cb 0.00 -3.97 0.00 0.00 0.10 0.00 0.00 34.13 30.26 2k1f s GLU 9 CO 0.00 -1.24 0.00 2.41 0.02 0.00 0.00 175.26 176.45 2k1f n THR 10 N 6.36 0.00 -1.66 3.63 -1.04 -1.26 -5.14 114.28 115.17 2k1f n THR 10 Ca 0.17 0.00 -0.47 0.00 -2.04 0.00 0.00 64.05 61.71 2k1f n THR 10 Cb 0.46 0.00 -0.04 0.00 -1.82 0.00 0.00 70.33 68.93 2k1f n THR 10 CO 0.00 0.00 0.00 -1.84 -0.64 0.00 0.00 175.07 172.59 2k1f n GLU 11 N 0.00 1.96 -3.59 -2.82 0.00 -1.26 -4.99 120.64 109.94 2k1f n GLU 11 Ca 0.00 0.71 -0.16 0.00 0.00 0.00 0.00 57.16 57.70 2k1f n GLU 11 Cb 0.00 -2.44 -0.07 0.00 0.00 0.00 0.00 31.44 28.94 2k1f n GLU 11 CO 0.00 0.00 0.00 -3.38 0.00 0.00 0.00 177.13 173.75 2k1f s HIS 12 N 0.69 -0.55 0.04 -1.84 -3.43 -1.26 -3.22 115.29 105.72 2k1f s HIS 12 Ca 0.78 0.99 -0.00 0.00 -0.80 0.00 0.00 55.06 56.03 2k1f s HIS 12 Cb -0.72 0.32 -0.04 0.00 -1.43 0.00 0.00 32.58 30.71 2k1f s HIS 12 CO 0.41 -0.53 0.18 0.96 -2.00 0.00 0.00 174.74 173.76 2k1f s ILE 13 N -1.05 5.24 -0.06 -5.38 -4.36 -0.21 -4.89 121.20 110.49 2k1f s ILE 13 Ca -0.10 -0.39 -0.16 0.00 -0.26 0.00 0.00 60.65 59.74 2k1f s ILE 13 Cb -0.02 -3.51 -0.05 0.00 1.25 0.00 0.00 42.46 40.13 2k1f s ILE 13 CO 0.08 0.20 0.41 0.20 0.24 0.00 0.00 174.94 176.06 2k1f s ASN 14 N -2.31 6.72 -0.08 4.36 0.01 -1.25 -1.07 114.94 121.33 2k1f s ASN 14 Ca 0.32 0.86 0.05 0.00 -0.71 0.00 0.00 52.86 53.37 2k1f s ASN 14 Cb -0.13 -2.25 -0.00 0.00 0.41 0.00 0.00 41.25 39.28 2k1f s ASN 14 CO 0.24 0.20 -0.24 -0.76 -1.51 0.00 0.00 177.10 175.03 2k1f s LEU 15 N -0.37 2.07 -0.23 0.60 1.02 -0.04 -2.56 118.68 119.16 2k1f s LEU 15 Ca 0.23 -0.53 -0.06 0.00 0.02 0.00 0.00 54.13 53.79 2k1f s LEU 15 Cb -0.16 -1.37 -0.02 0.00 0.02 0.00 0.00 46.19 44.66 2k1f s LEU 15 CO 0.11 0.20 0.04 -0.54 0.02 0.00 0.00 176.35 176.18 2k1f s LYS 16 N 0.10 3.62 -0.40 1.70 1.02 0.41 -1.92 119.74 124.27 2k1f s LYS 16 Ca -0.11 -0.50 -0.13 0.00 0.02 0.00 0.00 55.97 55.25 2k1f s LYS 16 Cb -0.16 -3.22 0.04 0.00 -0.52 0.00 0.00 37.83 33.97 2k1f s LYS 16 CO 0.06 -0.13 0.27 0.08 -0.92 0.00 0.00 175.35 174.71 2k1f s VAL 17 N 1.42 4.84 -0.38 3.17 1.01 0.10 -1.14 120.40 129.42 2k1f s VAL 17 Ca 0.05 -0.89 -0.19 0.00 0.00 0.00 0.00 61.98 60.95 2k1f s VAL 17 Cb -0.15 -3.76 0.01 0.00 0.00 0.00 0.00 36.38 32.48 2k1f s VAL 17 CO 0.02 -0.34 0.56 -0.76 0.00 0.00 0.00 175.10 174.59 2k1f s LEU 18 N 1.59 4.43 -0.23 3.92 1.02 0.12 -1.02 118.68 128.51 2k1f s LEU 18 Ca 0.03 -0.16 -0.13 0.00 0.02 0.00 0.00 54.13 53.90 2k1f s LEU 18 Cb -0.20 -2.64 -0.05 0.00 0.02 0.00 0.00 46.19 43.33 2k1f s LEU 18 CO 0.07 -0.59 0.27 -0.83 0.02 0.00 0.00 176.35 175.28 2k1f s GLY 19 N 1.84 2.02 0.11 -3.19 0.00 -0.02 -0.21 107.32 107.88 2k1f s GLY 19 Ca 0.20 -0.74 0.16 0.00 0.00 0.00 0.00 44.72 44.34 2k1f s GLY 19 CO 0.15 0.59 1.48 -0.18 0.00 0.00 0.00 173.10 175.15 2k1f n GLN 20 N 4.40 0.07 0.09 2.90 7.27 -0.28 -0.87 117.38 130.96 2k1f n GLN 20 Ca -0.12 0.38 0.18 0.00 0.07 0.00 0.00 57.00 57.50 2k1f n GLN 20 Cb 0.52 -1.65 0.50 0.00 2.41 0.00 0.00 30.24 32.01 2k1f n GLN 20 CO 0.00 0.00 0.00 -0.44 0.07 0.00 0.00 177.06 176.69 2k1f h ASP 21 N 0.00 0.00 0.00 1.69 5.19 -1.87 -3.46 116.42 117.98 2k1f h ASP 21 Ca 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 2k1f h ASP 21 Cb 0.22 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.73 2k1f h ASP 21 CO 0.00 0.00 0.00 0.59 -3.12 0.00 0.00 179.24 176.71 2k1f n ASN 22 N -3.14 0.00 -3.54 6.45 3.02 -0.05 -4.27 115.26 113.74 2k1f n ASN 22 Ca 0.09 0.00 -0.11 0.00 -0.03 0.00 0.00 54.58 54.53 2k1f n ASN 22 Cb 0.95 0.00 -0.03 0.00 -0.61 0.00 0.00 39.78 40.09 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 -1.49 -1.34 -0.04 5.41 0.00 -1.00 -5.04 121.76 118.25 2k1f s ALA 23 Ca 0.00 0.22 0.06 0.00 0.00 0.00 0.00 51.96 52.24 2k1f s ALA 23 Cb 0.00 0.84 -0.01 0.00 0.00 0.00 0.00 23.12 23.95 2k1f s ALA 23 CO 0.00 -0.76 -0.20 0.08 0.00 0.00 0.00 175.76 174.87 2k1f s VAL 24 N -3.79 1.66 0.06 0.00 1.01 -1.26 -0.84 120.40 117.24 2k1f s VAL 24 Ca 0.03 -0.86 0.07 0.00 0.00 0.00 0.00 61.98 61.21 2k1f s VAL 24 Cb -0.01 -1.40 -0.04 0.00 0.00 0.00 0.00 36.38 34.94 2k1f s VAL 24 CO -0.10 0.47 -0.14 -0.69 0.00 0.00 0.00 175.10 174.64 2k1f s VAL 25 N -0.22 3.12 0.02 2.92 1.01 -0.19 -4.98 120.40 122.09 2k1f s VAL 25 Ca 0.01 -1.18 0.03 0.00 0.00 0.00 0.00 61.98 60.83 2k1f s VAL 25 Cb -0.11 -2.38 -0.01 0.00 0.00 0.00 0.00 36.38 33.88 2k1f s VAL 25 CO 0.01 0.25 -0.09 -1.58 0.00 0.00 0.00 175.10 173.69 2k1f s GLN 26 N -1.76 0.64 0.31 2.72 0.74 -1.26 0.03 119.66 121.07 2k1f s GLN 26 Ca 0.18 -0.51 -0.02 0.00 0.05 0.00 0.00 55.36 55.06 2k1f s GLN 26 Cb -0.11 -0.56 -0.01 0.00 1.10 0.00 0.00 33.01 33.43 2k1f s GLN 26 CO 0.09 0.14 0.40 -0.59 -0.55 0.00 0.00 175.29 174.77 2k1f s PHE 27 N -0.66 1.12 -0.01 1.67 -0.12 -0.81 -5.02 117.98 114.15 2k1f s PHE 27 Ca -0.01 -1.31 0.01 0.00 -0.05 0.00 0.00 56.93 55.57 2k1f s PHE 27 Cb -0.06 -0.23 0.01 0.00 -0.63 0.00 0.00 43.02 42.11 2k1f s PHE 27 CO 0.00 -1.01 -0.01 -1.59 -0.05 0.00 0.00 175.22 172.56 2k1f s LYS 28 N -3.38 0.16 0.06 1.99 0.00 -1.26 -0.87 119.74 116.45 2k1f s LYS 28 Ca 0.32 -0.03 0.08 0.00 0.00 0.00 0.00 55.97 56.35 2k1f s LYS 28 Cb 0.01 -0.21 -0.03 0.00 0.00 0.00 0.00 37.83 37.60 2k1f s LYS 28 CO 0.19 -0.00 -0.22 -1.50 0.00 0.00 0.00 175.35 173.82 2k1f s ILE 29 N 0.21 1.81 0.48 3.79 2.07 -0.23 -4.94 121.20 124.39 2k1f s ILE 29 Ca -0.02 -1.33 -0.21 0.00 -1.41 0.00 0.00 60.65 57.68 2k1f s ILE 29 Cb -0.04 -1.58 -0.08 0.00 0.13 0.00 0.00 42.46 40.89 2k1f s ILE 29 CO -0.01 0.18 1.06 -0.75 -1.91 0.00 0.00 174.94 173.51 2k1f s LYS 30 N -1.38 3.78 0.22 3.50 2.47 -1.26 -1.04 119.74 126.03 2k1f s LYS 30 Ca 0.09 1.43 -0.06 0.00 -1.56 0.00 0.00 55.97 55.86 2k1f s LYS 30 Cb -0.09 -2.14 0.19 0.00 -1.46 0.00 0.00 37.83 34.32 2k1f s LYS 30 CO 0.03 -0.46 1.73 0.87 0.16 0.00 0.00 175.35 177.68 2k1f h LYS 31 N 1.63 1.04 0.00 4.03 1.79 -1.93 -2.85 116.57 120.28 2k1f h LYS 31 Ca -0.49 -0.26 0.00 0.00 -2.18 0.00 0.00 60.65 57.72 2k1f h LYS 31 Cb 1.23 -0.13 0.00 0.00 -1.58 0.00 0.00 32.23 31.74 2k1f h LYS 31 CO 0.59 0.94 0.00 1.12 -1.08 0.00 0.00 179.45 181.02 2k1f h HIS 32 N 0.98 0.00 -3.32 -1.35 2.07 -1.94 -3.35 115.15 108.25 2k1f h HIS 32 Ca 0.20 0.00 -0.58 0.00 -2.85 0.00 0.00 60.37 57.15 2k1f h HIS 32 Cb 0.39 0.00 -0.08 0.00 2.57 0.00 0.00 27.41 30.30 2k1f h HIS 32 CO 0.03 0.00 -0.12 0.95 -3.07 0.00 0.00 177.93 175.71 2k1f s THR 33 N -3.24 5.17 0.68 6.12 -4.23 -1.08 -5.00 115.64 114.06 2k1f s THR 33 Ca 0.07 0.99 -0.13 0.00 -1.18 0.00 0.00 61.69 61.44 2k1f s THR 33 Cb 0.09 -3.83 0.01 0.00 1.34 0.00 0.00 72.50 70.11 2k1f s THR 33 CO 0.59 0.33 1.08 -2.16 -0.54 0.00 0.00 174.62 173.92 2k1f s PRO 34 N 0.56 2.80 0.18 3.99 0.04 -1.26 -4.75 135.00 136.56 2k1f s PRO 34 Ca 0.27 1.19 -0.07 0.00 0.04 0.00 0.00 61.00 62.43 2k1f s PRO 34 Cb -0.15 -1.96 0.09 0.00 0.04 0.00 0.00 34.50 32.51 2k1f s PRO 34 CO 0.11 -1.22 1.57 -0.07 0.04 0.00 0.00 177.00 177.43 2k1f h LEU 35 N -0.36 0.89 -1.17 -3.56 -0.00 -1.69 -3.09 115.31 106.33 2k1f h LEU 35 Ca -0.45 -0.35 0.21 0.00 -0.00 0.00 0.00 57.88 57.29 2k1f h LEU 35 Cb 1.23 -0.25 -0.10 0.00 -0.00 0.00 0.00 40.66 41.54 2k1f h LEU 35 CO 0.55 1.10 0.62 -0.09 -0.00 0.00 0.00 178.44 180.62 2k1f h ARG 36 N 0.74 0.60 -0.43 1.13 2.43 -1.29 -0.66 114.38 116.89 2k1f h ARG 36 Ca 0.09 -0.04 0.02 0.00 -0.81 0.00 0.00 59.98 59.24 2k1f h ARG 36 Cb 0.82 -0.14 -0.03 0.00 -0.42 0.00 0.00 29.97 30.20 2k1f h ARG 36 CO 0.07 0.40 0.25 -0.22 -1.51 0.00 0.00 179.97 178.96 2k1f h LYS 37 N 0.62 0.50 -0.03 0.20 3.11 -1.84 0.20 116.57 119.32 2k1f h LYS 37 Ca 0.57 -0.03 -0.03 0.00 -2.81 0.00 0.00 60.65 58.34 2k1f h LYS 37 Cb 1.08 -0.11 0.00 0.00 -1.00 0.00 0.00 32.23 32.20 2k1f h LYS 37 CO -0.33 0.33 -0.12 1.25 -2.81 0.00 0.00 179.45 177.77 2k1f h LEU 38 N 0.51 0.16 -0.57 5.20 6.46 -1.58 -2.84 115.31 122.65 2k1f h LEU 38 Ca 0.17 -0.63 0.04 0.00 -0.12 0.00 0.00 57.88 57.34 2k1f h LEU 38 Cb 0.02 -0.05 -0.04 0.00 -0.73 0.00 0.00 40.66 39.86 2k1f h LEU 38 CO -0.08 0.76 0.32 0.24 -0.62 0.00 0.00 178.44 179.06 2k1f h MET 39 N -0.44 0.61 -0.37 1.25 2.86 -1.02 -1.50 114.93 116.32 2k1f h MET 39 Ca -0.01 -0.04 -0.04 0.00 -2.06 0.00 0.00 59.70 57.56 2k1f h MET 39 Cb 0.75 -0.14 -0.02 0.00 0.06 0.00 0.00 31.60 32.26 2k1f h MET 39 CO 0.02 0.41 0.09 -0.97 1.06 0.00 0.00 176.91 177.52 2k1f h ASN 40 N 0.63 0.57 -0.71 1.22 -1.24 -0.71 -0.09 115.58 115.24 2k1f h ASN 40 Ca 0.24 -0.23 0.07 0.00 0.71 0.00 0.00 56.30 57.08 2k1f h ASN 40 Cb 0.08 -0.15 -0.06 0.00 0.73 0.00 0.00 38.32 38.92 2k1f h ASN 40 CO -0.13 0.66 0.40 0.00 -1.29 0.00 0.00 177.43 177.07 2k1f h ALA 41 N 0.93 0.97 0.02 1.57 0.00 -1.21 0.11 119.26 121.65 2k1f h ALA 41 Ca 0.12 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.05 2k1f h ALA 41 Cb 0.31 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.98 2k1f h ALA 41 CO 0.00 0.06 -0.01 1.88 0.00 0.00 0.00 179.25 181.19 2k1f h TYR 42 N 0.72 -0.03 -0.07 0.00 -1.99 -1.18 -2.07 116.97 112.35 2k1f h TYR 42 Ca 0.33 -0.00 0.03 0.00 2.00 0.00 0.00 58.73 61.08 2k1f h TYR 42 Cb 0.24 0.01 -0.03 0.00 2.00 0.00 0.00 36.73 38.94 2k1f h TYR 42 CO -0.08 0.25 -0.10 0.00 -0.00 0.00 0.00 178.16 178.24 2k1f h ASP 44 N -0.13 1.01 -0.37 0.00 5.19 -1.08 0.84 116.42 121.88 2k1f h ASP 44 Ca 0.06 -0.37 -0.12 0.00 -0.62 0.00 0.00 57.03 55.98 2k1f h ASP 44 Cb 0.22 -0.28 -0.01 0.00 0.18 0.00 0.00 39.33 39.44 2k1f h ASP 44 CO -0.15 1.14 -0.22 -0.09 -3.12 0.00 0.00 179.24 176.81 2k1f h ARG 45 N 0.86 0.87 -0.35 3.56 2.43 -1.28 -3.00 114.38 117.48 2k1f h ARG 45 Ca 0.13 -0.36 -0.05 0.00 -0.81 0.00 0.00 59.98 58.89 2k1f h ARG 45 Cb 0.72 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.22 2k1f h ARG 45 CO 0.05 1.00 0.02 0.00 -1.51 0.00 0.00 179.97 179.53 2k1f h ALA 46 N 1.00 0.47 0.00 2.80 0.00 -0.97 -3.48 119.26 119.06 2k1f h ALA 46 Ca 0.10 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.78 2k1f h ALA 46 Cb 0.75 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.42 2k1f h ALA 46 CO 0.06 0.20 0.00 0.41 0.00 0.00 0.00 179.25 179.93 2k1f n GLY 47 N -0.40 0.65 3.17 0.00 0.00 0.17 -5.09 105.19 103.68 2k1f n GLY 47 Ca -0.02 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.90 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 0.00 2.29 0.30 0.99 0.05 -0.48 -5.03 118.68 116.80 2k1f s LEU 48 Ca 0.00 -1.08 0.07 0.00 0.05 0.00 0.00 54.13 53.17 2k1f s LEU 48 Cb 0.00 0.05 -0.03 0.00 -2.05 0.00 0.00 46.19 44.16 2k1f s LEU 48 CO 0.00 -0.56 0.26 -0.44 -0.55 0.00 0.00 176.35 175.06 2k1f s SER 49 N -3.05 5.40 0.25 1.48 0.01 -1.26 -4.33 113.70 112.20 2k1f s SER 49 Ca 0.16 -0.39 0.24 0.00 1.31 0.00 0.00 55.95 57.27 2k1f s SER 49 Cb 0.06 -1.15 0.95 0.00 0.21 0.00 0.00 66.02 66.09 2k1f s SER 49 CO -0.03 -0.23 1.73 0.80 0.41 0.00 0.00 173.24 175.92 2k1f n MET 50 N -1.31 0.21 -0.04 12.44 1.56 -1.26 -2.63 117.12 126.09 2k1f n MET 50 Ca -0.04 0.38 -0.08 0.00 -0.27 0.00 0.00 57.70 57.69 2k1f n MET 50 Cb 0.59 -1.86 -0.02 0.00 2.15 0.00 0.00 33.22 34.08 2k1f n MET 50 CO 0.00 0.00 0.00 1.96 -0.73 0.00 0.00 175.97 177.20 2k1f h GLN 51 N 0.00 -0.09 0.00 2.12 1.08 -2.05 -3.28 115.11 112.89 2k1f h GLN 51 Ca 0.00 0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.21 2k1f h GLN 51 Cb 0.44 0.02 0.00 0.00 -0.05 0.00 0.00 27.48 27.89 2k1f h GLN 51 CO 0.00 -0.06 -0.39 1.33 -0.95 0.00 0.00 178.83 178.76 2k1f n VAL 52 N -5.27 0.15 -4.11 -0.54 0.24 -1.08 -4.75 118.33 102.97 2k1f n VAL 52 Ca -0.01 -0.10 -0.34 0.00 -2.04 0.00 0.00 64.34 61.84 2k1f n VAL 52 Cb 0.19 -0.08 -0.10 0.00 -1.47 0.00 0.00 33.84 32.38 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 -3.06 4.57 0.10 3.34 1.01 -1.24 -3.37 120.40 121.75 2k1f s VAL 53 Ca 0.10 -0.12 0.08 0.00 0.00 0.00 0.00 61.98 62.04 2k1f s VAL 53 Cb 0.16 -3.04 -0.04 0.00 0.00 0.00 0.00 36.38 33.46 2k1f s VAL 53 CO 0.66 0.48 -0.13 -0.13 0.00 0.00 0.00 175.10 175.98 2k1f s ARG 54 N 0.30 2.02 0.03 2.72 1.81 0.02 -4.90 118.95 120.95 2k1f s ARG 54 Ca 0.02 -1.06 -0.22 0.00 -1.72 0.00 0.00 55.73 52.74 2k1f s ARG 54 Cb -0.13 -2.24 0.05 0.00 -0.45 0.00 0.00 34.95 32.18 2k1f s ARG 54 CO 0.01 0.50 0.51 -0.59 -0.68 0.00 0.00 175.30 175.05 2k1f s PHE 55 N -1.17 -0.41 0.03 -0.53 -0.71 -1.26 -0.39 117.98 113.54 2k1f s PHE 55 Ca 0.20 0.50 -0.07 0.00 -1.04 0.00 0.00 56.93 56.51 2k1f s PHE 55 Cb -0.11 0.31 -0.00 0.00 -1.21 0.00 0.00 43.02 42.01 2k1f s PHE 55 CO 0.12 -0.61 0.13 1.03 -1.34 0.00 0.00 175.22 174.55 2k1f s ARG 56 N -2.21 0.59 -0.06 1.99 0.52 -1.12 -4.63 118.95 114.04 2k1f s ARG 56 Ca -0.07 -0.63 0.01 0.00 -0.52 0.00 0.00 55.73 54.52 2k1f s ARG 56 Cb -0.01 0.24 0.02 0.00 0.52 0.00 0.00 34.95 35.72 2k1f s ARG 56 CO 0.00 -0.15 -0.05 0.12 0.02 0.00 0.00 175.30 175.24 2k1f s PHE 57 N -2.29 0.89 -1.04 -0.53 5.36 0.71 -2.09 117.98 118.99 2k1f s PHE 57 Ca -0.07 -0.29 0.00 0.00 -0.96 0.00 0.00 56.93 55.61 2k1f s PHE 57 Cb -0.03 -0.78 0.00 0.00 -0.34 0.00 0.00 43.02 41.87 2k1f s PHE 57 CO -0.03 -0.25 0.00 -3.47 -1.46 0.00 0.00 175.22 170.01 2k1f n ASP 58 N 4.25 -3.81 0.00 6.13 2.03 -1.26 -1.35 116.55 122.55 2k1f n ASP 58 Ca -0.21 0.21 0.00 0.00 0.52 0.00 0.00 54.79 55.31 2k1f n ASP 58 Cb 0.51 -3.25 0.00 0.00 -0.72 0.00 0.00 41.12 37.65 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 -0.77 2.81 3.95 0.27 0.00 -1.26 -5.07 105.19 105.12 2k1f n GLY 59 Ca -0.14 -0.54 -0.23 0.00 0.00 0.00 0.00 46.02 45.11 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 3.27 0.75 1.61 -1.52 -0.46 -5.01 119.66 118.30 2k1f s GLN 60 Ca 0.00 -0.44 -0.11 0.00 -1.95 0.00 0.00 55.36 52.85 2k1f s GLN 60 Cb 0.00 -2.62 0.04 0.00 -0.22 0.00 0.00 33.01 30.21 2k1f s GLN 60 CO 0.00 -0.05 1.09 -1.25 -0.25 0.00 0.00 175.29 174.83 2k1f s PRO 61 N -4.42 2.41 0.05 2.91 0.04 -1.26 -0.21 135.00 134.52 2k1f s PRO 61 Ca 0.44 1.18 0.04 0.00 0.04 0.00 0.00 61.00 62.70 2k1f s PRO 61 Cb -0.10 -1.91 -0.02 0.00 0.04 0.00 0.00 34.50 32.50 2k1f s PRO 61 CO 0.37 -1.53 -0.11 -1.50 0.04 0.00 0.00 177.00 174.26 2k1f s ILE 62 N -2.83 0.86 0.09 0.56 1.10 -1.26 -4.76 121.20 114.96 2k1f s ILE 62 Ca 0.62 -1.05 -0.07 0.00 -0.51 0.00 0.00 60.65 59.64 2k1f s ILE 62 Cb -0.17 -0.84 -0.05 0.00 0.15 0.00 0.00 42.46 41.55 2k1f s ILE 62 CO 0.54 -0.18 0.36 0.20 -2.11 0.00 0.00 174.94 173.75 2k1f s ASN 63 N -1.37 6.55 0.00 4.50 0.01 -1.26 -5.01 114.94 118.35 2k1f s ASN 63 Ca -0.03 0.66 0.22 0.00 -0.71 0.00 0.00 52.86 53.00 2k1f s ASN 63 Cb -0.09 -2.12 0.51 0.00 0.41 0.00 0.00 41.25 39.96 2k1f s ASN 63 CO 0.01 0.14 1.44 -1.84 -1.51 0.00 0.00 177.10 175.34 2k1f n GLU 64 N 0.61 2.28 0.01 -0.60 -0.00 -1.26 -4.45 120.64 117.24 2k1f n GLU 64 Ca -0.06 -1.93 -0.05 0.00 -0.00 0.00 0.00 57.16 55.12 2k1f n GLU 64 Cb 0.52 -1.48 -0.04 0.00 -0.00 0.00 0.00 31.44 30.45 2k1f n GLU 64 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 177.13 176.16 2k1f h ASN 65 N 3.83 -0.12 -3.32 -1.84 -1.24 -1.96 0.09 115.58 111.02 2k1f h ASN 65 Ca 0.00 -0.18 -0.54 0.00 0.71 0.00 0.00 56.30 56.29 2k1f h ASN 65 Cb 0.84 0.03 0.09 0.00 0.73 0.00 0.00 38.32 40.01 2k1f h ASN 65 CO 0.00 0.45 0.80 0.47 -1.29 0.00 0.00 177.43 177.86 2k1f n ASP 66 N -4.85 3.64 -4.89 1.15 9.92 -1.26 -4.27 116.55 115.99 2k1f n ASP 66 Ca -0.04 1.17 -0.29 0.00 -0.53 0.00 0.00 54.79 55.10 2k1f n ASP 66 Cb 0.14 -1.57 0.02 0.00 -0.64 0.00 0.00 41.12 39.07 2k1f n ASP 66 CO 0.00 0.00 0.00 0.42 0.13 0.00 0.00 177.20 177.75 2k1f s THR 67 N -0.29 4.34 -1.08 -3.53 -4.23 -1.26 -4.40 115.64 105.19 2k1f s THR 67 Ca 0.62 0.40 0.19 0.00 -1.18 0.00 0.00 61.69 61.73 2k1f s THR 67 Cb -0.52 -3.71 0.19 0.00 1.34 0.00 0.00 72.50 69.81 2k1f s THR 67 CO 0.52 -0.82 1.62 -0.81 -0.54 0.00 0.00 174.62 174.59 2k1f n PRO 68 N -2.60 0.05 -0.06 3.99 -0.04 -1.26 -1.19 135.00 133.89 2k1f n PRO 68 Ca 0.04 0.15 0.00 0.00 -0.04 0.00 0.00 63.50 63.66 2k1f n PRO 68 Cb 0.56 -1.50 0.29 0.00 -0.04 0.00 0.00 33.50 32.81 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 1.18 0.15 0.52 1.35 -1.94 -1.34 112.91 112.83 2k1f h THR 69 Ca 0.00 -0.61 -0.34 0.00 -0.55 0.00 0.00 66.41 64.91 2k1f h THR 69 Cb 0.31 0.68 -0.00 0.00 -1.73 0.00 0.00 68.15 67.40 2k1f h THR 69 CO 0.00 0.23 -1.73 0.28 -0.25 0.00 0.00 175.52 174.05 2k1f h SER 70 N 0.65 0.51 0.13 5.36 0.02 -1.52 -3.40 113.55 115.30 2k1f h SER 70 Ca 0.15 -0.80 -0.20 0.00 -0.84 0.00 0.00 61.79 60.10 2k1f h SER 70 Cb 0.18 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 62.56 2k1f h SER 70 CO -0.01 1.68 -0.75 0.25 -1.14 0.00 0.00 176.83 176.86 2k1f h LEU 71 N 0.09 0.63 0.00 5.07 5.85 -1.22 -3.48 115.31 122.25 2k1f h LEU 71 Ca -0.33 -0.42 0.00 0.00 0.84 0.00 0.00 57.88 57.97 2k1f h LEU 71 Cb 2.07 -0.19 0.00 0.00 0.37 0.00 0.00 40.66 42.91 2k1f h LEU 71 CO 0.16 1.18 0.00 -0.62 -0.34 0.00 0.00 178.44 178.82 2k1f n GLU 72 N -3.86 0.00 -0.99 1.25 1.02 -0.51 -5.02 120.64 112.52 2k1f n GLU 72 Ca -0.05 0.00 -0.29 0.00 -0.02 0.00 0.00 57.16 56.80 2k1f n GLU 72 Cb 0.73 -2.28 0.20 0.00 -0.02 0.00 0.00 31.44 30.06 2k1f n GLU 72 CO 0.00 0.00 0.00 -1.64 1.18 0.00 0.00 177.13 176.67 2k1f s MET 73 N -0.07 0.04 0.41 3.49 -1.94 -1.26 -5.04 119.30 114.92 2k1f s MET 73 Ca 0.00 0.61 -0.09 0.00 -1.71 0.00 0.00 55.69 54.50 2k1f s MET 73 Cb 0.00 -1.68 -0.06 0.00 2.01 0.00 0.00 34.83 35.10 2k1f s MET 73 CO 0.00 -3.02 0.75 -2.00 -0.01 0.00 0.00 175.02 170.74 2k1f s GLU 74 N -4.82 3.72 -1.04 2.03 2.12 -1.26 -4.98 118.70 114.47 2k1f s GLU 74 Ca 0.66 0.37 -0.08 0.00 0.36 0.00 0.00 54.97 56.29 2k1f s GLU 74 Cb -0.20 -2.41 -0.12 0.00 0.26 0.00 0.00 34.13 31.65 2k1f s GLU 74 CO 0.60 -0.04 2.88 -0.85 -0.54 0.00 0.00 175.26 177.30 2k1f n GLU 75 N -1.44 2.85 -1.80 4.30 0.28 -1.26 -3.46 120.64 120.11 2k1f n GLU 75 Ca 0.02 -1.69 -0.01 0.00 -0.16 0.00 0.00 57.16 55.32 2k1f n GLU 75 Cb 0.54 -2.49 0.01 0.00 1.43 0.00 0.00 31.44 30.93 2k1f n GLU 75 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 2k1f n GLY 76 N 3.33 -0.69 3.93 -1.84 0.00 -1.07 -3.89 105.19 104.96 2k1f n GLY 76 Ca 0.61 -0.02 -0.26 0.00 0.00 0.00 0.00 46.02 46.35 2k1f n GLY 76 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2k1f s ASP 77 N -0.13 5.79 -0.25 1.61 -1.08 -1.06 -4.83 116.67 116.74 2k1f s ASP 77 Ca 0.01 0.63 0.00 0.00 -0.52 0.00 0.00 52.55 52.68 2k1f s ASP 77 Cb 0.05 -1.77 0.04 0.00 -1.46 0.00 0.00 42.92 39.78 2k1f s ASP 77 CO -0.01 -0.86 -0.09 0.42 0.52 0.00 0.00 175.17 175.14 2k1f s THR 78 N -2.82 2.52 -0.01 1.71 -4.23 -1.26 -0.44 115.64 111.11 2k1f s THR 78 Ca 0.51 -1.24 0.03 0.00 -1.18 0.00 0.00 61.69 59.81 2k1f s THR 78 Cb -0.10 -2.33 -0.03 0.00 1.34 0.00 0.00 72.50 71.38 2k1f s THR 78 CO 0.43 0.15 -0.08 -0.51 -0.54 0.00 0.00 174.62 174.07 2k1f s ILE 79 N 1.24 3.56 0.05 2.99 2.07 -0.29 -4.67 121.20 126.16 2k1f s ILE 79 Ca -0.02 -0.75 0.00 0.00 -1.41 0.00 0.00 60.65 58.47 2k1f s ILE 79 Cb -0.17 -2.52 -0.04 0.00 0.13 0.00 0.00 42.46 39.85 2k1f s ILE 79 CO -0.06 0.44 0.16 -1.83 -1.91 0.00 0.00 174.94 171.74 2k1f s GLU 80 N -1.27 3.28 -0.05 3.50 -1.05 -0.89 -0.71 118.70 121.52 2k1f s GLU 80 Ca 0.16 -0.48 0.04 0.00 -0.15 0.00 0.00 54.97 54.54 2k1f s GLU 80 Cb -0.11 -2.97 -0.00 0.00 -0.44 0.00 0.00 34.13 30.61 2k1f s GLU 80 CO 0.06 0.62 -0.17 0.08 0.95 0.00 0.00 175.26 176.80 2k1f s VAL 81 N -1.42 1.39 -0.15 1.83 1.01 0.71 -2.79 120.40 120.98 2k1f s VAL 81 Ca 0.31 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.61 2k1f s VAL 81 Cb -0.13 -1.20 0.02 0.00 0.00 0.00 0.00 36.38 35.07 2k1f s VAL 81 CO 0.24 0.40 -0.15 -0.47 0.00 0.00 0.00 175.10 175.12 2k1f s TYR 82 N 0.11 2.22 0.48 5.22 6.14 0.47 -1.12 117.35 130.86 2k1f s TYR 82 Ca -0.05 -1.24 0.07 0.00 0.64 0.00 0.00 57.07 56.49 2k1f s TYR 82 Cb -0.12 -1.62 0.01 0.00 0.42 0.00 0.00 41.96 40.66 2k1f s TYR 82 CO 0.02 -0.67 0.46 -0.65 0.64 0.00 0.00 175.55 175.35 2k1f s GLN 83 N 1.44 2.43 0.05 4.97 -0.21 -1.26 -0.80 119.66 126.27 2k1f s GLN 83 Ca 0.04 -1.68 0.22 0.00 0.02 0.00 0.00 55.36 53.96 2k1f s GLN 83 Cb -0.13 -2.35 0.92 0.00 1.00 0.00 0.00 33.01 32.45 2k1f s GLN 83 CO -0.10 -0.43 1.71 0.00 -2.12 0.00 0.00 175.29 174.34 2k1f n GLN 84 N -1.73 0.04 -2.55 2.91 10.64 -1.22 -4.94 117.38 120.54 2k1f n GLN 84 Ca 0.04 0.16 -0.23 0.00 -1.83 0.00 0.00 57.00 55.14 2k1f n GLN 84 Cb 0.62 -1.57 0.08 0.00 -0.86 0.00 0.00 30.24 28.52 2k1f n GLN 84 CO 0.00 0.00 0.00 -1.14 -1.83 0.00 0.00 177.06 174.09 2k1f s GLN 85 N -3.04 1.97 -0.48 2.61 2.00 -1.26 -5.06 119.66 116.40 2k1f s GLN 85 Ca 0.10 -0.91 0.08 0.00 -2.00 0.00 0.00 55.36 52.63 2k1f s GLN 85 Cb 0.14 -2.35 0.35 0.00 0.80 0.00 0.00 33.01 31.94 2k1f s GLN 85 CO 0.42 -1.22 0.85 0.25 -0.50 0.00 0.00 175.29 175.08 2k1f n THR 86 N -2.71 1.60 0.00 -0.34 -2.24 -1.26 -4.79 114.28 104.53 2k1f n THR 86 Ca 0.12 -5.11 0.00 0.00 -2.27 0.00 0.00 64.05 56.79 2k1f n THR 86 Cb 0.60 -0.87 0.00 0.00 -2.10 0.00 0.00 70.33 67.97 2k1f n THR 86 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2k1f n GLY 87 N -0.01 1.13 0.00 3.38 0.00 -1.26 -5.04 105.19 103.39 2k1f n GLY 87 Ca 0.28 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.60 2k1f n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93