#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 6.26 0.00 7.83 2.88 -1.26 -4.30 113.62 125.03 2k1f n SER 2 Ca 0.00 -3.06 0.00 0.00 -1.33 0.00 0.00 58.87 54.48 2k1f n SER 2 Cb 0.00 -1.46 0.00 0.00 -0.75 0.00 0.00 64.21 62.00 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 3.30 0.00 0.08 -3.46 8.00 -1.26 -5.09 116.55 118.11 2k1f n ASP 3 Ca 0.51 0.00 0.00 0.00 0.71 0.00 0.00 54.79 56.01 2k1f n ASP 3 Cb 0.32 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.42 2k1f n ASP 3 CO 0.00 0.00 0.00 -1.84 -0.39 0.00 0.00 177.20 174.97 2k1f n GLU 4 N -0.58 0.00 -2.19 -1.24 0.28 -1.26 -5.03 120.64 110.61 2k1f n GLU 4 Ca 0.00 0.00 -0.41 0.00 -0.16 0.00 0.00 57.16 56.59 2k1f n GLU 4 Cb 0.00 0.00 -0.03 0.00 1.43 0.00 0.00 31.44 32.84 2k1f n GLU 4 CO 0.00 0.00 0.00 -1.59 -0.16 0.00 0.00 177.13 175.38 2k1f s LYS 5 N -1.44 3.14 0.28 3.44 0.00 -1.26 -4.96 119.74 118.94 2k1f s LYS 5 Ca 0.00 0.77 -0.16 0.00 0.00 0.00 0.00 55.97 56.58 2k1f s LYS 5 Cb 0.00 -4.21 0.01 0.00 0.00 0.00 0.00 37.83 33.63 2k1f s LYS 5 CO 0.00 -2.11 0.60 -1.59 0.00 0.00 0.00 175.35 172.25 2k1f s LYS 6 N 5.93 1.72 0.00 1.78 0.00 -1.26 -0.63 119.74 127.28 2k1f s LYS 6 Ca 0.64 -1.20 0.00 0.00 0.00 0.00 0.00 55.97 55.41 2k1f s LYS 6 Cb -0.14 0.54 0.00 0.00 0.00 0.00 0.00 37.83 38.22 2k1f s LYS 6 CO 0.26 -0.76 0.00 0.41 0.00 0.00 0.00 175.35 175.27 2k1f n GLY 7 N -0.44 0.75 2.16 0.59 0.00 -1.26 -4.82 105.19 102.18 2k1f n GLY 7 Ca -0.03 -0.46 -0.01 0.00 0.00 0.00 0.00 46.02 45.52 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 -0.55 -3.88 3.73 -0.02 0.00 -1.26 -5.02 105.19 98.19 2k1f n GLY 8 Ca 0.00 0.39 -0.37 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.89 4.29 0.04 1.61 2.12 -1.26 -5.04 118.70 119.58 2k1f s GLU 9 Ca -0.05 0.30 -0.04 0.00 0.36 0.00 0.00 54.97 55.54 2k1f s GLU 9 Cb 0.00 -3.42 0.01 0.00 0.26 0.00 0.00 34.13 30.98 2k1f s GLU 9 CO 0.45 0.21 0.19 -2.37 -0.54 0.00 0.00 175.26 173.19 2k1f n THR 10 N 3.57 0.00 -1.28 -1.70 5.66 -1.26 -5.13 114.28 114.15 2k1f n THR 10 Ca -0.09 -0.12 -0.58 0.00 -3.05 0.00 0.00 64.05 60.21 2k1f n THR 10 Cb 0.52 0.15 -0.12 0.00 -1.55 0.00 0.00 70.33 69.33 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 -0.13 0.08 -4.11 1.09 4.07 -1.26 -4.87 120.64 115.51 2k1f n GLU 11 Ca -0.01 0.02 -0.08 0.00 -0.06 0.00 0.00 57.16 57.04 2k1f n GLU 11 Cb 0.11 -1.57 -0.10 0.00 -0.06 0.00 0.00 31.44 29.82 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 6.30 0.60 0.01 4.31 -3.43 -1.26 -1.45 115.29 120.36 2k1f s HIS 12 Ca 1.20 -1.03 0.06 0.00 -0.80 0.00 0.00 55.06 54.50 2k1f s HIS 12 Cb -1.44 -0.41 -0.02 0.00 -1.43 0.00 0.00 32.58 29.28 2k1f s HIS 12 CO 0.64 -0.33 -0.20 0.96 -2.00 0.00 0.00 174.74 173.81 2k1f s ILE 13 N -3.81 1.56 -0.19 -5.38 -4.36 -0.35 -4.93 121.20 103.75 2k1f s ILE 13 Ca 0.08 -0.98 -0.23 0.00 -0.26 0.00 0.00 60.65 59.25 2k1f s ILE 13 Cb 0.07 -1.33 -0.02 0.00 1.25 0.00 0.00 42.46 42.44 2k1f s ILE 13 CO -0.09 0.32 0.75 0.20 0.24 0.00 0.00 174.94 176.36 2k1f s ASN 14 N -0.77 6.83 -0.09 4.36 0.01 -1.26 -1.80 114.94 122.21 2k1f s ASN 14 Ca 0.07 1.02 -0.02 0.00 -0.71 0.00 0.00 52.86 53.22 2k1f s ASN 14 Cb -0.08 -2.41 -0.03 0.00 0.41 0.00 0.00 41.25 39.14 2k1f s ASN 14 CO 0.00 -0.36 0.01 -0.76 -1.51 0.00 0.00 177.10 174.48 2k1f s LEU 15 N 2.13 3.63 -0.25 0.60 1.02 0.32 -0.87 118.68 125.27 2k1f s LEU 15 Ca 0.34 0.17 -0.01 0.00 0.02 0.00 0.00 54.13 54.64 2k1f s LEU 15 Cb -0.16 -1.83 0.03 0.00 0.02 0.00 0.00 46.19 44.24 2k1f s LEU 15 CO 0.11 0.38 -0.07 -0.54 0.02 0.00 0.00 176.35 176.25 2k1f s LYS 16 N -0.90 2.76 -0.34 1.70 1.02 0.45 -1.91 119.74 122.52 2k1f s LYS 16 Ca 0.13 -1.02 -0.13 0.00 0.02 0.00 0.00 55.97 54.97 2k1f s LYS 16 Cb -0.11 -2.96 -0.02 0.00 -0.52 0.00 0.00 37.83 34.22 2k1f s LYS 16 CO 0.02 -0.42 0.25 0.08 -0.92 0.00 0.00 175.35 174.36 2k1f s VAL 17 N 1.30 5.28 -0.25 3.17 1.01 0.10 -1.20 120.40 129.81 2k1f s VAL 17 Ca -0.01 -0.23 -0.05 0.00 0.00 0.00 0.00 61.98 61.69 2k1f s VAL 17 Cb -0.17 -3.73 0.00 0.00 0.00 0.00 0.00 36.38 32.48 2k1f s VAL 17 CO -0.05 -0.03 0.00 -0.76 0.00 0.00 0.00 175.10 174.27 2k1f s LEU 18 N 1.73 3.31 0.14 3.92 1.02 -0.61 -1.89 118.68 126.30 2k1f s LEU 18 Ca 0.06 -0.57 -0.09 0.00 0.02 0.00 0.00 54.13 53.55 2k1f s LEU 18 Cb -0.17 -1.79 -0.06 0.00 0.02 0.00 0.00 46.19 44.19 2k1f s LEU 18 CO 0.11 -0.10 0.45 -0.83 0.02 0.00 0.00 176.35 176.00 2k1f s GLY 19 N 1.47 2.32 0.57 -3.19 0.00 -0.11 -0.63 107.32 107.74 2k1f s GLY 19 Ca 0.04 -0.36 0.37 0.00 0.00 0.00 0.00 44.72 44.76 2k1f s GLY 19 CO -0.01 -0.19 2.09 0.06 0.00 0.00 0.00 173.10 175.05 2k1f h GLN 20 N 3.18 0.00 0.00 2.90 -0.00 -1.66 -0.89 115.11 118.63 2k1f h GLN 20 Ca -0.48 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.17 2k1f h GLN 20 Cb 1.18 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.66 2k1f h GLN 20 CO 0.68 0.00 0.00 -0.40 -0.00 0.00 0.00 178.83 179.11 2k1f n ASP 21 N -3.03 0.00 -0.40 0.06 5.75 -1.26 -4.94 116.55 112.72 2k1f n ASP 21 Ca -0.01 0.12 -0.05 0.00 -0.01 0.00 0.00 54.79 54.85 2k1f n ASP 21 Cb 0.22 -0.35 -0.02 0.00 -1.03 0.00 0.00 41.12 39.94 2k1f n ASP 21 CO 0.00 0.00 0.00 0.59 -0.11 0.00 0.00 177.20 177.68 2k1f n ASN 22 N -1.35 -3.29 -4.72 -1.12 5.03 -0.34 -5.05 115.26 104.41 2k1f n ASN 22 Ca 0.10 0.09 -0.41 0.00 0.87 0.00 0.00 54.58 55.23 2k1f n ASN 22 Cb 0.22 -1.51 -0.04 0.00 -1.02 0.00 0.00 39.78 37.43 2k1f n ASN 22 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 2k1f s ALA 23 N -2.19 3.27 -0.11 5.41 0.00 -1.26 -4.93 121.76 121.95 2k1f s ALA 23 Ca 0.00 0.37 -0.02 0.00 0.00 0.00 0.00 51.96 52.31 2k1f s ALA 23 Cb 0.00 -3.14 0.04 0.00 0.00 0.00 0.00 23.12 20.02 2k1f s ALA 23 CO 0.00 -0.09 0.00 0.08 0.00 0.00 0.00 175.76 175.75 2k1f s VAL 24 N 0.54 0.49 0.05 0.00 1.01 -1.26 -0.94 120.40 120.29 2k1f s VAL 24 Ca 0.44 -0.11 0.04 0.00 0.00 0.00 0.00 61.98 62.35 2k1f s VAL 24 Cb -0.20 -0.73 -0.02 0.00 0.00 0.00 0.00 36.38 35.43 2k1f s VAL 24 CO 0.24 0.15 -0.13 0.68 0.00 0.00 0.00 175.10 176.04 2k1f s VAL 25 N 1.91 1.00 -0.08 2.92 -7.23 -0.79 -5.00 120.40 113.13 2k1f s VAL 25 Ca 0.03 -1.05 0.03 0.00 -1.81 0.00 0.00 61.98 59.18 2k1f s VAL 25 Cb -0.14 -0.94 -0.02 0.00 0.56 0.00 0.00 36.38 35.85 2k1f s VAL 25 CO -0.06 -0.10 -0.17 -1.58 -0.31 0.00 0.00 175.10 172.88 2k1f s GLN 26 N -1.30 2.86 0.31 4.82 0.74 -1.26 -0.72 119.66 125.11 2k1f s GLN 26 Ca -0.01 -0.75 0.04 0.00 0.05 0.00 0.00 55.36 54.69 2k1f s GLN 26 Cb -0.08 -2.41 -0.03 0.00 1.10 0.00 0.00 33.01 31.59 2k1f s GLN 26 CO 0.01 0.39 0.29 -0.59 -0.55 0.00 0.00 175.29 174.85 2k1f s PHE 27 N -0.15 1.55 0.02 1.67 -0.12 -0.80 -5.01 117.98 115.14 2k1f s PHE 27 Ca -0.02 -1.56 0.03 0.00 -0.05 0.00 0.00 56.93 55.33 2k1f s PHE 27 Cb -0.14 -0.59 -0.01 0.00 -0.63 0.00 0.00 43.02 41.65 2k1f s PHE 27 CO 0.04 -0.88 -0.08 -1.59 -0.05 0.00 0.00 175.22 172.65 2k1f s LYS 28 N -3.50 0.61 0.06 1.99 -2.85 -1.26 -0.52 119.74 114.26 2k1f s LYS 28 Ca 0.39 -0.50 0.07 0.00 -1.00 0.00 0.00 55.97 54.93 2k1f s LYS 28 Cb 0.03 -0.53 -0.03 0.00 -2.06 0.00 0.00 37.83 35.24 2k1f s LYS 28 CO 0.24 0.13 -0.18 -1.50 0.10 0.00 0.00 175.35 174.14 2k1f s ILE 29 N -0.67 2.83 0.14 3.79 2.07 -0.75 -4.94 121.20 123.67 2k1f s ILE 29 Ca -0.02 -1.24 -0.29 0.00 -1.41 0.00 0.00 60.65 57.69 2k1f s ILE 29 Cb -0.06 -2.22 -0.07 0.00 0.13 0.00 0.00 42.46 40.25 2k1f s ILE 29 CO 0.00 0.28 0.93 -0.54 -1.91 0.00 0.00 174.94 173.71 2k1f s LYS 30 N -1.60 4.71 0.62 3.50 3.01 -1.26 -1.21 119.74 127.51 2k1f s LYS 30 Ca 0.15 1.41 0.35 0.00 -1.01 0.00 0.00 55.97 56.87 2k1f s LYS 30 Cb -0.11 -3.35 2.00 0.00 -1.01 0.00 0.00 37.83 35.37 2k1f s LYS 30 CO 0.06 0.31 2.26 0.87 0.51 0.00 0.00 175.35 179.37 2k1f h LYS 31 N 5.20 0.00 0.00 1.68 1.57 -1.61 -2.26 116.57 121.16 2k1f h LYS 31 Ca -0.44 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.33 2k1f h LYS 31 Cb 1.21 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.52 2k1f h LYS 31 CO 0.71 0.00 -0.05 0.45 -0.57 0.00 0.00 179.45 179.99 2k1f h HIS 32 N 0.00 0.00 -3.37 -1.35 3.86 -1.93 -3.39 115.15 108.97 2k1f h HIS 32 Ca 0.01 0.00 -0.59 0.00 -1.16 0.00 0.00 60.37 58.64 2k1f h HIS 32 Cb 0.09 0.00 -0.09 0.00 1.06 0.00 0.00 27.41 28.47 2k1f h HIS 32 CO 0.00 0.05 -0.18 0.99 0.86 0.00 0.00 177.93 179.65 2k1f s THR 33 N -3.39 5.20 0.75 2.45 2.01 -0.85 -5.02 115.64 116.79 2k1f s THR 33 Ca 0.04 0.83 -0.11 0.00 0.31 0.00 0.00 61.69 62.76 2k1f s THR 33 Cb 0.07 -3.77 0.04 0.00 0.01 0.00 0.00 72.50 68.85 2k1f s THR 33 CO 0.63 0.31 1.08 -2.16 -0.69 0.00 0.00 174.62 173.78 2k1f s PRO 34 N 0.85 2.47 0.30 4.92 0.04 -1.26 -4.85 135.00 137.47 2k1f s PRO 34 Ca 0.23 0.91 0.11 0.00 0.04 0.00 0.00 61.00 62.29 2k1f s PRO 34 Cb -0.15 -1.94 0.47 0.00 0.04 0.00 0.00 34.50 32.93 2k1f s PRO 34 CO 0.08 -1.42 1.68 -0.07 0.04 0.00 0.00 177.00 177.32 2k1f h LEU 35 N -0.95 0.02 -0.84 -3.56 -0.00 -1.50 -2.97 115.31 105.50 2k1f h LEU 35 Ca -0.45 -0.01 0.21 0.00 -0.00 0.00 0.00 57.88 57.63 2k1f h LEU 35 Cb 1.23 -0.00 -0.13 0.00 -0.00 0.00 0.00 40.66 41.76 2k1f h LEU 35 CO 0.56 0.55 0.22 -0.09 -0.00 0.00 0.00 178.44 179.68 2k1f h ARG 36 N 0.01 0.23 -0.05 1.13 2.43 -0.99 0.22 114.38 117.36 2k1f h ARG 36 Ca -0.00 -0.01 -0.00 0.00 -0.81 0.00 0.00 59.98 59.15 2k1f h ARG 36 Cb 0.94 -0.05 -0.00 0.00 -0.42 0.00 0.00 29.97 30.44 2k1f h ARG 36 CO 0.07 0.15 0.03 -0.22 -1.51 0.00 0.00 179.97 178.49 2k1f h LYS 37 N 0.24 0.07 0.29 0.20 1.63 -1.82 -1.31 116.57 115.86 2k1f h LYS 37 Ca 0.51 -0.01 -0.01 0.00 -0.85 0.00 0.00 60.65 60.29 2k1f h LYS 37 Cb 0.99 -0.01 0.00 0.00 -0.60 0.00 0.00 32.23 32.61 2k1f h LYS 37 CO -0.61 0.11 -0.14 1.25 -3.45 0.00 0.00 179.45 176.61 2k1f h LEU 38 N 0.01 -0.32 0.18 5.20 6.46 -1.53 -2.19 115.31 123.12 2k1f h LEU 38 Ca 0.02 -0.11 0.01 0.00 -0.12 0.00 0.00 57.88 57.68 2k1f h LEU 38 Cb 0.06 0.08 -0.02 0.00 -0.73 0.00 0.00 40.66 40.06 2k1f h LEU 38 CO -0.00 -0.09 -0.21 0.24 -0.62 0.00 0.00 178.44 177.77 2k1f h MET 39 N -0.56 -0.41 -0.04 1.25 2.86 -0.98 0.25 114.93 117.30 2k1f h MET 39 Ca -0.04 0.03 -0.16 0.00 -2.06 0.00 0.00 59.70 57.47 2k1f h MET 39 Cb 0.41 0.09 -0.01 0.00 0.06 0.00 0.00 31.60 32.15 2k1f h MET 39 CO 0.06 -0.27 -0.69 -0.91 1.06 0.00 0.00 176.91 176.16 2k1f h ASN 40 N -0.43 0.21 -0.58 1.22 2.35 -1.34 -0.47 115.58 116.56 2k1f h ASN 40 Ca 0.01 -0.14 -0.09 0.00 -0.55 0.00 0.00 56.30 55.53 2k1f h ASN 40 Cb 0.41 -0.06 -0.02 0.00 0.05 0.00 0.00 38.32 38.70 2k1f h ASN 40 CO -0.07 0.83 0.02 0.00 -1.65 0.00 0.00 177.43 176.56 2k1f h ALA 41 N 1.16 0.77 -0.42 -0.83 0.00 -1.33 -1.08 119.26 117.53 2k1f h ALA 41 Ca -0.02 -0.29 0.02 0.00 0.00 0.00 0.00 54.91 54.62 2k1f h ALA 41 Cb 1.23 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.77 2k1f h ALA 41 CO 0.10 0.59 0.24 1.88 0.00 0.00 0.00 179.25 182.06 2k1f h TYR 42 N 0.89 0.45 -0.28 0.00 -1.99 -0.73 0.13 116.97 115.45 2k1f h TYR 42 Ca 0.17 0.01 0.05 0.00 2.00 0.00 0.00 58.73 60.96 2k1f h TYR 42 Cb 0.52 -0.14 -0.05 0.00 2.00 0.00 0.00 36.73 39.06 2k1f h TYR 42 CO 0.04 0.26 -0.01 0.00 -0.00 0.00 0.00 178.16 178.45 2k1f h ASP 44 N 0.07 0.54 0.80 0.00 3.32 -1.09 0.32 116.42 120.39 2k1f h ASP 44 Ca 0.13 -0.45 -0.23 0.00 0.02 0.00 0.00 57.03 56.51 2k1f h ASP 44 Cb 0.18 -0.15 -0.02 0.00 0.22 0.00 0.00 39.33 39.56 2k1f h ASP 44 CO -0.23 0.88 -1.05 -0.09 -1.72 0.00 0.00 179.24 177.02 2k1f h ARG 45 N 0.21 0.12 -0.01 3.56 2.43 -0.71 -2.87 114.38 117.12 2k1f h ARG 45 Ca 0.04 -0.19 -0.17 0.00 -0.81 0.00 0.00 59.98 58.86 2k1f h ARG 45 Cb 0.70 0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.30 2k1f h ARG 45 CO 0.05 1.06 -0.77 0.00 -1.51 0.00 0.00 179.97 178.79 2k1f h ALA 46 N 0.87 0.70 -0.23 2.80 0.00 -1.19 -3.49 119.26 118.71 2k1f h ALA 46 Ca -0.06 -0.68 0.00 0.00 0.00 0.00 0.00 54.91 54.17 2k1f h ALA 46 Cb 1.78 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.47 2k1f h ALA 46 CO 0.15 0.91 0.00 0.41 0.00 0.00 0.00 179.25 180.72 2k1f n GLY 47 N 0.67 0.86 0.00 0.00 0.00 -0.43 -5.08 105.19 101.21 2k1f n GLY 47 Ca -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.12 0.00 -3.59 0.99 -0.00 -0.03 -5.01 117.00 109.25 2k1f n LEU 48 Ca 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 56.01 55.97 2k1f n LEU 48 Cb 0.09 0.00 -0.02 0.00 -0.00 0.00 0.00 43.42 43.49 2k1f n LEU 48 CO 0.00 0.00 0.94 -0.44 -0.00 0.00 0.00 177.39 177.89 2k1f s SER 49 N 1.00 -0.17 0.27 1.45 0.01 -1.26 -4.85 113.70 110.14 2k1f s SER 49 Ca 0.00 -0.04 0.14 0.00 1.31 0.00 0.00 55.95 57.36 2k1f s SER 49 Cb 0.00 0.21 0.20 0.00 0.21 0.00 0.00 66.02 66.64 2k1f s SER 49 CO 0.00 -0.36 1.50 -0.03 0.41 0.00 0.00 173.24 174.76 2k1f h MET 50 N 2.00 0.00 -0.16 12.44 4.05 -1.93 -3.36 114.93 127.97 2k1f h MET 50 Ca -0.16 0.00 0.01 0.00 -0.28 0.00 0.00 59.70 59.28 2k1f h MET 50 Cb 1.19 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.97 2k1f h MET 50 CO 0.25 0.60 -0.10 1.96 0.23 0.00 0.00 176.91 179.85 2k1f h GLN 51 N 0.00 -0.00 0.00 0.39 1.08 -2.03 -2.28 115.11 112.27 2k1f h GLN 51 Ca -0.01 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.19 2k1f h GLN 51 Cb 1.32 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.75 2k1f h GLN 51 CO 0.08 -0.00 0.00 1.33 -0.95 0.00 0.00 178.83 179.28 2k1f n VAL 52 N -3.35 0.00 -3.87 -0.54 0.24 -1.26 -4.46 118.33 105.09 2k1f n VAL 52 Ca 0.00 0.00 -0.32 0.00 -2.04 0.00 0.00 64.34 61.98 2k1f n VAL 52 Cb 0.04 -0.08 -0.12 0.00 -1.47 0.00 0.00 33.84 32.21 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 -2.00 2.99 -0.98 3.34 1.01 -0.86 -1.80 120.40 122.10 2k1f s VAL 53 Ca 0.01 -3.23 -0.16 0.00 0.00 0.00 0.00 61.98 58.60 2k1f s VAL 53 Cb 0.00 -3.02 0.17 0.00 0.00 0.00 0.00 36.38 33.53 2k1f s VAL 53 CO 0.01 -0.83 1.11 -0.13 0.00 0.00 0.00 175.10 175.26 2k1f s ARG 54 N -0.25 3.74 0.01 2.72 1.81 -0.41 -4.89 118.95 121.68 2k1f s ARG 54 Ca 0.17 -2.18 -0.28 0.00 -1.72 0.00 0.00 55.73 51.72 2k1f s ARG 54 Cb -0.24 -4.82 -0.04 0.00 -0.45 0.00 0.00 34.95 29.41 2k1f s ARG 54 CO -0.01 -1.63 0.89 -0.59 -0.68 0.00 0.00 175.30 173.28 2k1f s PHE 55 N 1.65 3.68 0.00 -0.53 -0.71 -1.26 -1.11 117.98 119.70 2k1f s PHE 55 Ca 0.31 1.59 0.01 0.00 -1.04 0.00 0.00 56.93 57.81 2k1f s PHE 55 Cb -0.06 -3.01 -0.00 0.00 -1.21 0.00 0.00 43.02 38.74 2k1f s PHE 55 CO -0.07 0.08 -0.04 1.03 -1.34 0.00 0.00 175.22 174.87 2k1f s ARG 56 N 0.67 0.34 -0.06 1.99 0.52 -0.25 -4.68 118.95 117.49 2k1f s ARG 56 Ca 0.46 -0.19 0.04 0.00 -0.52 0.00 0.00 55.73 55.52 2k1f s ARG 56 Cb -0.21 -0.31 0.00 0.00 0.52 0.00 0.00 34.95 34.95 2k1f s ARG 56 CO 0.26 0.08 -0.16 0.12 0.02 0.00 0.00 175.30 175.62 2k1f s PHE 57 N -0.20 1.69 0.00 -0.53 5.36 0.67 -1.15 117.98 123.81 2k1f s PHE 57 Ca 0.01 -0.55 0.00 0.00 -0.96 0.00 0.00 56.93 55.42 2k1f s PHE 57 Cb -0.02 -1.16 0.00 0.00 -0.34 0.00 0.00 43.02 41.49 2k1f s PHE 57 CO -0.00 -0.23 0.00 -3.47 -1.46 0.00 0.00 175.22 170.06 2k1f n ASP 58 N 3.41 -3.80 0.00 6.13 2.03 -1.26 -0.89 116.55 122.16 2k1f n ASP 58 Ca -0.20 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.11 2k1f n ASP 58 Cb 0.53 -2.42 0.00 0.00 -0.72 0.00 0.00 41.12 38.51 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 -0.63 2.08 3.93 0.27 0.00 -1.26 -5.07 105.19 104.50 2k1f n GLY 59 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.77 3.21 0.67 1.61 -1.52 -0.07 -4.93 119.66 117.86 2k1f s GLN 60 Ca 0.00 -0.91 -0.14 0.00 -1.95 0.00 0.00 55.36 52.36 2k1f s GLN 60 Cb 0.00 -2.77 0.01 0.00 -0.22 0.00 0.00 33.01 30.03 2k1f s GLN 60 CO 0.00 0.35 1.09 -1.25 -0.25 0.00 0.00 175.29 175.23 2k1f s PRO 61 N -3.97 2.82 0.01 2.91 0.04 -1.26 -0.24 135.00 135.30 2k1f s PRO 61 Ca 0.36 1.24 -0.00 0.00 0.04 0.00 0.00 61.00 62.64 2k1f s PRO 61 Cb -0.09 -1.96 -0.01 0.00 0.04 0.00 0.00 34.50 32.48 2k1f s PRO 61 CO 0.28 -1.22 -0.00 -1.50 0.04 0.00 0.00 177.00 174.60 2k1f s ILE 62 N -2.58 0.04 -0.32 0.56 2.07 -1.26 -4.81 121.20 114.89 2k1f s ILE 62 Ca 0.64 -0.35 -0.29 0.00 -1.41 0.00 0.00 60.65 59.24 2k1f s ILE 62 Cb -0.18 -0.12 -0.01 0.00 0.13 0.00 0.00 42.46 42.28 2k1f s ILE 62 CO 0.45 -0.19 1.64 0.20 -1.91 0.00 0.00 174.94 175.13 2k1f s ASN 63 N -0.57 6.15 0.37 4.50 -0.87 -1.26 -4.92 114.94 118.34 2k1f s ASN 63 Ca -0.06 1.25 0.09 0.00 -1.57 0.00 0.00 52.86 52.56 2k1f s ASN 63 Cb -0.04 -2.53 0.71 0.00 -0.02 0.00 0.00 41.25 39.37 2k1f s ASN 63 CO -0.00 -1.51 1.87 1.05 -2.57 0.00 0.00 177.10 175.93 2k1f h GLU 64 N 11.69 0.24 -0.59 -0.60 4.11 -2.00 -3.22 114.58 124.21 2k1f h GLU 64 Ca -0.32 -0.07 0.06 0.00 0.07 0.00 0.00 59.36 59.10 2k1f h GLU 64 Cb 1.15 -0.03 -0.05 0.00 0.50 0.00 0.00 28.75 30.32 2k1f h GLU 64 CO 1.04 0.43 0.31 -0.91 0.07 0.00 0.00 179.01 179.95 2k1f h ASN 65 N 0.22 0.44 -4.29 3.06 4.21 -1.95 0.15 115.58 117.42 2k1f h ASN 65 Ca 0.04 0.03 -0.51 0.00 1.21 0.00 0.00 56.30 57.07 2k1f h ASN 65 Cb 0.47 -0.05 0.13 0.00 -1.12 0.00 0.00 38.32 37.76 2k1f h ASN 65 CO 0.03 0.29 0.32 -1.81 -1.29 0.00 0.00 177.43 174.97 2k1f s ASP 66 N -5.53 4.45 0.38 5.81 1.11 -1.22 -4.56 116.67 117.11 2k1f s ASP 66 Ca -0.13 1.89 -0.02 0.00 0.18 0.00 0.00 52.55 54.47 2k1f s ASP 66 Cb 0.15 -2.53 -0.04 0.00 1.07 0.00 0.00 42.92 41.58 2k1f s ASP 66 CO 0.75 -2.08 0.62 0.42 1.18 0.00 0.00 175.17 176.07 2k1f s THR 67 N -2.79 5.03 -1.58 -1.27 -4.23 -1.26 -2.87 115.64 106.68 2k1f s THR 67 Ca 0.63 -0.19 0.20 0.00 -1.18 0.00 0.00 61.69 61.15 2k1f s THR 67 Cb -0.18 -3.85 0.42 0.00 1.34 0.00 0.00 72.50 70.23 2k1f s THR 67 CO 0.54 -0.62 1.63 -0.81 -0.54 0.00 0.00 174.62 174.82 2k1f n PRO 68 N -1.83 0.38 0.09 3.99 -0.04 -1.26 -2.53 135.00 133.81 2k1f n PRO 68 Ca -0.03 0.07 -0.06 0.00 -0.04 0.00 0.00 63.50 63.44 2k1f n PRO 68 Cb 0.56 -1.50 0.04 0.00 -0.04 0.00 0.00 33.50 32.55 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 1.49 -0.80 0.52 1.03 -1.91 -0.92 112.91 112.31 2k1f h THR 69 Ca 0.00 -2.49 0.14 0.00 -0.01 0.00 0.00 66.41 64.05 2k1f h THR 69 Cb 0.14 2.36 -0.06 0.00 -1.07 0.00 0.00 68.15 69.52 2k1f h THR 69 CO 0.00 0.72 0.53 0.28 -0.01 0.00 0.00 175.52 177.04 2k1f h SER 70 N 0.09 0.51 -0.13 0.00 0.02 -1.90 -2.00 113.55 110.14 2k1f h SER 70 Ca -0.03 0.03 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2k1f h SER 70 Cb 1.38 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 63.85 2k1f h SER 70 CO 0.12 0.27 0.00 0.18 -1.14 0.00 0.00 176.83 176.25 2k1f n LEU 71 N -4.51 2.86 -3.81 5.07 4.77 -1.22 -4.99 117.00 115.18 2k1f n LEU 71 Ca 0.15 -1.05 -0.36 0.00 -0.03 0.00 0.00 56.01 54.72 2k1f n LEU 71 Cb 0.48 -0.07 0.03 0.00 -2.33 0.00 0.00 43.42 41.53 2k1f n LEU 71 CO 0.32 0.52 -0.10 -0.62 -1.33 0.00 0.00 177.39 176.18 2k1f n GLU 72 N 1.19 -0.89 -2.28 3.23 1.02 -0.75 -5.02 120.64 117.15 2k1f n GLU 72 Ca 0.16 0.36 -0.25 0.00 -0.02 0.00 0.00 57.16 57.41 2k1f n GLU 72 Cb 0.56 -3.49 0.07 0.00 -0.02 0.00 0.00 31.44 28.55 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 -6.36 2.18 0.00 3.49 -1.94 -0.36 -5.04 119.30 111.28 2k1f s MET 73 Ca 0.45 -0.38 0.00 0.00 -1.71 0.00 0.00 55.69 54.05 2k1f s MET 73 Cb -0.19 -2.22 0.00 0.00 2.01 0.00 0.00 34.83 34.43 2k1f s MET 73 CO 0.90 -1.20 0.00 0.39 -0.01 0.00 0.00 175.02 175.10 2k1f n GLU 74 N -2.85 0.00 -3.75 2.03 1.02 -1.26 -4.92 120.64 110.90 2k1f n GLU 74 Ca 0.09 0.00 -0.02 0.00 -0.02 0.00 0.00 57.16 57.20 2k1f n GLU 74 Cb 0.60 0.00 -0.00 0.00 -0.02 0.00 0.00 31.44 32.02 2k1f n GLU 74 CO 0.00 0.00 0.00 -1.83 1.18 0.00 0.00 177.13 176.48 2k1f s GLU 75 N 0.01 1.01 0.00 3.49 -1.05 -1.26 -4.78 118.70 116.12 2k1f s GLU 75 Ca 0.00 -0.58 0.00 0.00 -0.15 0.00 0.00 54.97 54.24 2k1f s GLU 75 Cb 0.00 0.33 0.00 0.00 -0.44 0.00 0.00 34.13 34.02 2k1f s GLU 75 CO 0.00 -0.47 0.00 0.41 0.95 0.00 0.00 175.26 176.15 2k1f n GLY 76 N -0.53 1.05 3.56 -3.83 0.00 -0.05 -4.97 105.19 100.42 2k1f n GLY 76 Ca -0.06 -0.06 -0.38 0.00 0.00 0.00 0.00 46.02 45.52 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 -2.06 4.93 -0.65 1.61 1.11 -1.07 -4.68 116.67 115.87 2k1f s ASP 77 Ca 0.00 0.90 -0.27 0.00 0.18 0.00 0.00 52.55 53.35 2k1f s ASP 77 Cb 0.00 -2.51 0.03 0.00 1.07 0.00 0.00 42.92 41.51 2k1f s ASP 77 CO 0.00 -2.54 1.21 0.42 1.18 0.00 0.00 175.17 175.44 2k1f s THR 78 N 10.35 3.92 -0.27 -1.27 -4.23 -1.26 -0.41 115.64 122.48 2k1f s THR 78 Ca 0.85 0.62 -0.10 0.00 -1.18 0.00 0.00 61.69 61.88 2k1f s THR 78 Cb -0.17 -4.80 -0.05 0.00 1.34 0.00 0.00 72.50 68.83 2k1f s THR 78 CO 0.25 -1.55 0.16 -0.51 -0.54 0.00 0.00 174.62 172.43 2k1f s ILE 79 N 5.20 5.10 -0.33 2.99 2.07 -0.34 -4.51 121.20 131.37 2k1f s ILE 79 Ca 0.38 0.10 -0.20 0.00 -1.41 0.00 0.00 60.65 59.51 2k1f s ILE 79 Cb -0.08 -3.42 -0.00 0.00 0.13 0.00 0.00 42.46 39.09 2k1f s ILE 79 CO 0.20 0.28 0.64 -1.83 -1.91 0.00 0.00 174.94 172.32 2k1f s GLU 80 N 1.63 3.79 -0.33 3.50 -1.05 -0.30 -1.58 118.70 124.37 2k1f s GLU 80 Ca 0.07 0.18 -0.06 0.00 -0.15 0.00 0.00 54.97 55.01 2k1f s GLU 80 Cb -0.15 -3.77 0.04 0.00 -0.44 0.00 0.00 34.13 29.80 2k1f s GLU 80 CO 0.09 -0.66 0.08 0.08 0.95 0.00 0.00 175.26 175.80 2k1f s VAL 81 N 2.68 3.65 -0.93 1.83 1.01 0.20 -1.09 120.40 127.75 2k1f s VAL 81 Ca 0.25 -1.15 -0.21 0.00 0.00 0.00 0.00 61.98 60.87 2k1f s VAL 81 Cb -0.15 -3.06 0.09 0.00 0.00 0.00 0.00 36.38 33.26 2k1f s VAL 81 CO 0.13 -0.15 1.25 -0.47 0.00 0.00 0.00 175.10 175.87 2k1f s TYR 82 N 1.38 2.80 -0.03 5.22 5.04 -0.26 -1.74 117.35 129.76 2k1f s TYR 82 Ca -0.02 -1.02 -0.24 0.00 -2.44 0.00 0.00 57.07 53.34 2k1f s TYR 82 Cb -0.19 -4.47 -0.04 0.00 0.35 0.00 0.00 41.96 37.60 2k1f s TYR 82 CO 0.02 -1.72 0.74 -0.65 -1.34 0.00 0.00 175.55 172.60 2k1f s GLN 83 N 3.90 4.46 0.00 4.97 -0.21 -1.26 -1.29 119.66 130.22 2k1f s GLN 83 Ca 0.37 0.97 0.00 0.00 0.02 0.00 0.00 55.36 56.72 2k1f s GLN 83 Cb -0.04 -3.42 0.00 0.00 1.00 0.00 0.00 33.01 30.55 2k1f s GLN 83 CO -0.07 0.13 0.00 0.94 -2.12 0.00 0.00 175.29 174.17 2k1f n GLN 84 N 3.46 3.46 -2.45 2.91 7.27 -0.75 -4.72 117.38 126.57 2k1f n GLN 84 Ca -0.01 0.00 -0.31 0.00 0.07 0.00 0.00 57.00 56.74 2k1f n GLN 84 Cb 0.51 0.00 -0.03 0.00 2.41 0.00 0.00 30.24 33.13 2k1f n GLN 84 CO 0.00 0.00 0.00 -0.65 0.07 0.00 0.00 177.06 176.48 2k1f s GLN 85 N 1.67 3.86 -0.23 3.69 1.11 -1.26 -4.67 119.66 123.83 2k1f s GLN 85 Ca 0.00 0.81 -0.05 0.00 0.01 0.00 0.00 55.36 56.13 2k1f s GLN 85 Cb 0.00 -2.19 0.01 0.00 -1.01 0.00 0.00 33.01 29.81 2k1f s GLN 85 CO 0.00 -0.25 0.18 2.41 0.01 0.00 0.00 175.29 177.64 2k1f n THR 86 N -1.65 -8.20 -1.07 -0.19 -1.04 -1.26 -5.10 114.28 95.76 2k1f n THR 86 Ca 0.05 0.91 0.00 0.00 -2.04 0.00 0.00 64.05 62.98 2k1f n THR 86 Cb 0.54 -6.00 0.00 0.00 -1.82 0.00 0.00 70.33 63.05 2k1f n THR 86 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 2k1f n GLY 87 N 0.08 -0.17 0.00 3.41 0.00 -1.26 -5.17 105.19 102.07 2k1f n GLY 87 Ca 0.04 -1.77 0.00 0.00 0.00 0.00 0.00 46.02 44.29 2k1f n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93