#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1f s SER 2 N 0.00 5.07 -1.43 7.83 0.15 -1.26 -4.95 113.70 119.11 2k1f s SER 2 Ca 0.00 1.31 -0.14 0.00 0.70 0.00 0.00 55.95 57.82 2k1f s SER 2 Cb 0.00 -2.11 0.05 0.00 -1.71 0.00 0.00 66.02 62.25 2k1f s SER 2 CO 0.00 -1.60 2.15 0.47 1.20 0.00 0.00 173.24 175.46 2k1f n ASP 3 N -3.20 4.08 -0.00 5.45 9.92 -1.26 -4.53 116.55 127.01 2k1f n ASP 3 Ca 0.07 -2.87 -0.00 0.00 -0.53 0.00 0.00 54.79 51.46 2k1f n ASP 3 Cb 0.56 -1.66 -0.00 0.00 -0.64 0.00 0.00 41.12 39.38 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 6.16 0.00 0.00 -1.24 4.81 -2.05 -3.46 114.58 118.80 2k1f h GLU 4 Ca 0.54 0.00 -0.11 0.00 -0.13 0.00 0.00 59.36 59.66 2k1f h GLU 4 Cb 0.67 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.03 2k1f h GLU 4 CO 1.82 0.00 -0.90 1.63 -0.73 0.00 0.00 179.01 180.83 2k1f n LYS 5 N -2.19 0.50 -2.59 1.92 5.02 -1.26 -4.85 118.16 114.71 2k1f n LYS 5 Ca -0.00 0.53 -0.43 0.00 -2.02 0.00 0.00 58.31 56.39 2k1f n LYS 5 Cb 0.00 -1.70 -0.02 0.00 -0.02 0.00 0.00 35.03 33.29 2k1f n LYS 5 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 2k1f s LYS 6 N -2.32 4.03 0.00 1.97 0.00 -1.26 -4.76 119.74 117.40 2k1f s LYS 6 Ca -0.22 1.11 0.00 0.00 0.00 0.00 0.00 55.97 56.86 2k1f s LYS 6 Cb 0.04 -3.77 0.00 0.00 0.00 0.00 0.00 37.83 34.10 2k1f s LYS 6 CO 0.39 -0.95 0.00 0.41 0.00 0.00 0.00 175.35 175.20 2k1f n GLY 7 N 3.98 -0.57 3.56 0.59 0.00 -1.26 -4.72 105.19 106.77 2k1f n GLY 7 Ca 0.13 0.55 -0.38 0.00 0.00 0.00 0.00 46.02 46.32 2k1f n GLY 7 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2k1f s GLY 8 N 0.00 0.86 0.00 -0.02 0.00 -1.26 -4.86 107.32 102.04 2k1f s GLY 8 Ca 0.00 -1.79 0.00 0.00 0.00 0.00 0.00 44.72 42.93 2k1f s GLY 8 CO 0.00 2.92 0.00 -2.21 0.00 0.00 0.00 173.10 173.81 2k1f n GLU 9 N 9.00 0.00 0.00 2.90 4.07 -1.26 -5.04 120.64 130.31 2k1f n GLU 9 Ca 0.28 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.38 2k1f n GLU 9 Cb 0.50 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.88 2k1f n GLU 9 CO 0.00 0.00 0.00 0.25 -0.06 0.00 0.00 177.13 177.32 2k1f n THR 10 N 0.00 0.00 -3.18 6.31 -2.24 -1.26 -4.64 114.28 109.27 2k1f n THR 10 Ca 0.00 0.00 -0.46 0.00 -2.27 0.00 0.00 64.05 61.32 2k1f n THR 10 Cb 0.00 0.00 -0.02 0.00 -2.10 0.00 0.00 70.33 68.21 2k1f n THR 10 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 2k1f s GLU 11 N 0.00 3.69 0.32 -0.78 2.12 -1.26 -5.02 118.70 117.76 2k1f s GLU 11 Ca 0.00 -2.31 0.10 0.00 0.36 0.00 0.00 54.97 53.12 2k1f s GLU 11 Cb 0.00 -4.64 -0.06 0.00 0.26 0.00 0.00 34.13 29.69 2k1f s GLU 11 CO 0.00 -1.47 -0.13 -1.01 -0.54 0.00 0.00 175.26 172.10 2k1f s HIS 12 N 0.94 2.33 0.31 5.30 3.76 -1.26 -1.25 115.29 125.41 2k1f s HIS 12 Ca 0.25 -0.45 0.03 0.00 -0.15 0.00 0.00 55.06 54.75 2k1f s HIS 12 Cb -0.08 -1.22 -0.06 0.00 1.11 0.00 0.00 32.58 32.33 2k1f s HIS 12 CO -0.09 0.61 0.06 0.96 -0.85 0.00 0.00 174.74 175.43 2k1f s ILE 13 N -2.60 1.11 -0.41 0.60 -4.36 -0.62 -4.77 121.20 110.14 2k1f s ILE 13 Ca 0.31 -2.01 0.02 0.00 -0.26 0.00 0.00 60.65 58.72 2k1f s ILE 13 Cb -0.00 -2.73 0.15 0.00 1.25 0.00 0.00 42.46 41.12 2k1f s ILE 13 CO 0.16 -0.03 0.27 0.20 0.24 0.00 0.00 174.94 175.78 2k1f s ASN 14 N -3.45 2.83 0.31 4.36 0.01 -1.26 -2.27 114.94 115.47 2k1f s ASN 14 Ca 0.36 -2.65 -0.29 0.00 -0.71 0.00 0.00 52.86 49.57 2k1f s ASN 14 Cb 0.08 -0.65 -0.10 0.00 0.41 0.00 0.00 41.25 41.00 2k1f s ASN 14 CO 0.15 -0.25 1.16 -0.76 -1.51 0.00 0.00 177.10 175.89 2k1f s LEU 15 N 0.44 4.46 -0.36 0.60 1.02 -0.82 -2.16 118.68 121.86 2k1f s LEU 15 Ca 0.22 2.38 -0.02 0.00 0.02 0.00 0.00 54.13 56.74 2k1f s LEU 15 Cb -0.15 -3.70 0.09 0.00 0.02 0.00 0.00 46.19 42.45 2k1f s LEU 15 CO -0.06 -0.33 0.11 -0.54 0.02 0.00 0.00 176.35 175.55 2k1f s LYS 16 N -1.68 2.10 -0.38 1.70 -0.14 0.81 -2.25 119.74 119.89 2k1f s LYS 16 Ca 0.48 -1.61 -0.11 0.00 -1.36 0.00 0.00 55.97 53.36 2k1f s LYS 16 Cb -0.34 -3.38 0.03 0.00 -1.68 0.00 0.00 37.83 32.47 2k1f s LYS 16 CO 0.43 -0.88 0.22 0.08 -0.76 0.00 0.00 175.35 174.44 2k1f s VAL 17 N 1.15 4.58 -0.69 3.17 1.01 0.24 -1.42 120.40 128.44 2k1f s VAL 17 Ca 0.03 -0.92 -0.26 0.00 0.00 0.00 0.00 61.98 60.83 2k1f s VAL 17 Cb -0.21 -3.59 0.04 0.00 0.00 0.00 0.00 36.38 32.62 2k1f s VAL 17 CO -0.03 -0.28 1.16 -0.76 0.00 0.00 0.00 175.10 175.18 2k1f s LEU 18 N 1.55 3.61 -0.07 3.92 1.02 0.35 -0.98 118.68 128.07 2k1f s LEU 18 Ca 0.02 -0.56 -0.30 0.00 0.02 0.00 0.00 54.13 53.31 2k1f s LEU 18 Cb -0.20 -2.58 -0.04 0.00 0.02 0.00 0.00 46.19 43.39 2k1f s LEU 18 CO 0.06 -1.65 1.47 -0.83 0.02 0.00 0.00 176.35 175.42 2k1f s GLY 19 N 3.60 1.65 0.11 -3.19 0.00 -1.00 -0.58 107.32 107.92 2k1f s GLY 19 Ca 0.31 0.78 0.19 0.00 0.00 0.00 0.00 44.72 46.01 2k1f s GLY 19 CO 0.15 2.74 1.60 -0.18 0.00 0.00 0.00 173.10 177.40 2k1f n GLN 20 N 6.50 0.09 0.24 2.90 7.27 -0.29 -0.74 117.38 133.34 2k1f n GLN 20 Ca 0.15 0.31 0.12 0.00 0.07 0.00 0.00 57.00 57.66 2k1f n GLN 20 Cb 0.44 -1.67 0.45 0.00 2.41 0.00 0.00 30.24 31.87 2k1f n GLN 20 CO 0.00 0.00 0.00 0.38 0.07 0.00 0.00 177.06 177.51 2k1f h ASP 21 N 0.00 0.00 0.00 1.69 2.03 -1.83 -3.47 116.42 114.84 2k1f h ASP 21 Ca 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 2k1f h ASP 21 Cb 0.33 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.83 2k1f h ASP 21 CO 0.00 0.12 0.00 0.59 -1.03 0.00 0.00 179.24 178.92 2k1f n ASN 22 N -3.21 0.00 -4.13 4.15 5.03 0.08 -5.07 115.26 112.11 2k1f n ASN 22 Ca 0.01 0.00 -0.43 0.00 0.87 0.00 0.00 54.58 55.03 2k1f n ASN 22 Cb 0.43 0.00 0.00 0.00 -1.02 0.00 0.00 39.78 39.19 2k1f n ASN 22 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 2k1f n ALA 23 N -1.11 4.66 -2.50 5.41 0.00 -1.12 -4.89 120.51 120.96 2k1f n ALA 23 Ca 0.00 -4.13 -0.43 0.00 0.00 0.00 0.00 53.44 48.88 2k1f n ALA 23 Cb 0.00 -3.22 -0.02 0.00 0.00 0.00 0.00 19.45 16.21 2k1f n ALA 23 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 2k1f s VAL 24 N 1.94 4.08 0.48 0.00 1.01 -1.26 -2.36 120.40 124.29 2k1f s VAL 24 Ca 0.44 1.10 0.04 0.00 0.00 0.00 0.00 61.98 63.56 2k1f s VAL 24 Cb 0.06 -4.45 -0.03 0.00 0.00 0.00 0.00 36.38 31.96 2k1f s VAL 24 CO -0.00 -0.92 0.07 0.68 0.00 0.00 0.00 175.10 174.93 2k1f s VAL 25 N 4.87 1.55 0.15 2.92 -7.23 -0.15 -4.93 120.40 117.58 2k1f s VAL 25 Ca 0.53 -1.91 -0.22 0.00 -1.81 0.00 0.00 61.98 58.57 2k1f s VAL 25 Cb -0.10 -2.46 0.07 0.00 0.56 0.00 0.00 36.38 34.45 2k1f s VAL 25 CO 0.32 0.00 0.58 0.00 -0.31 0.00 0.00 175.10 175.69 2k1f s GLN 26 N -3.89 1.25 0.04 4.82 -2.07 -1.26 -0.59 119.66 117.97 2k1f s GLN 26 Ca 0.20 -0.48 -0.03 0.00 -1.82 0.00 0.00 55.36 53.24 2k1f s GLN 26 Cb 0.03 0.58 0.01 0.00 -1.09 0.00 0.00 33.01 32.54 2k1f s GLN 26 CO 0.11 -0.54 0.13 1.97 -1.32 0.00 0.00 175.29 175.64 2k1f n PHE 27 N -0.34 -0.94 -4.22 9.60 1.16 -0.95 -5.01 117.46 116.75 2k1f n PHE 27 Ca -0.17 -0.23 -0.18 0.00 -1.87 0.00 0.00 57.45 55.00 2k1f n PHE 27 Cb 0.65 0.11 -0.11 0.00 -1.61 0.00 0.00 39.48 38.52 2k1f n PHE 27 CO 0.00 0.00 0.00 -1.59 -1.87 0.00 0.00 176.76 173.30 2k1f s LYS 28 N -2.01 0.97 0.13 3.97 -2.85 -1.26 -1.94 119.74 116.75 2k1f s LYS 28 Ca 0.03 -1.16 0.02 0.00 -1.00 0.00 0.00 55.97 53.86 2k1f s LYS 28 Cb -0.01 -0.91 -0.04 0.00 -2.06 0.00 0.00 37.83 34.82 2k1f s LYS 28 CO 0.01 0.18 -0.06 -1.50 0.10 0.00 0.00 175.35 174.09 2k1f s ILE 29 N -1.87 0.82 0.26 3.79 2.07 -0.96 -4.97 121.20 120.34 2k1f s ILE 29 Ca 0.06 -1.98 -0.22 0.00 -1.41 0.00 0.00 60.65 57.10 2k1f s ILE 29 Cb -0.06 -1.85 -0.09 0.00 0.13 0.00 0.00 42.46 40.58 2k1f s ILE 29 CO 0.03 -0.73 0.80 -0.75 -1.91 0.00 0.00 174.94 172.38 2k1f s LYS 30 N -3.83 4.36 0.47 3.50 2.47 -1.26 -1.58 119.74 123.86 2k1f s LYS 30 Ca 0.17 1.02 0.24 0.00 -1.56 0.00 0.00 55.97 55.84 2k1f s LYS 30 Cb 0.05 -2.82 1.15 0.00 -1.46 0.00 0.00 37.83 34.75 2k1f s LYS 30 CO -0.01 0.34 1.94 0.87 0.16 0.00 0.00 175.35 178.65 2k1f h LYS 31 N 3.26 0.00 0.00 4.03 1.57 -1.48 -2.65 116.57 121.30 2k1f h LYS 31 Ca -0.48 0.00 -0.11 0.00 -1.87 0.00 0.00 60.65 58.20 2k1f h LYS 31 Cb 1.19 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.49 2k1f h LYS 31 CO 0.65 0.20 -0.51 0.45 -0.57 0.00 0.00 179.45 179.67 2k1f h HIS 32 N 0.00 0.00 -2.90 -1.35 3.86 -1.94 -2.97 115.15 109.85 2k1f h HIS 32 Ca -0.00 0.00 -0.63 0.00 -1.16 0.00 0.00 60.37 58.58 2k1f h HIS 32 Cb 0.55 0.00 -0.06 0.00 1.06 0.00 0.00 27.41 28.96 2k1f h HIS 32 CO 0.00 0.51 -0.32 0.95 0.86 0.00 0.00 177.93 179.92 2k1f s THR 33 N -3.51 5.23 0.67 2.45 -4.23 -1.00 -4.96 115.64 110.29 2k1f s THR 33 Ca -0.00 0.47 -0.11 0.00 -1.18 0.00 0.00 61.69 60.87 2k1f s THR 33 Cb 0.11 -3.59 -0.01 0.00 1.34 0.00 0.00 72.50 70.36 2k1f s THR 33 CO 0.73 0.50 1.06 -2.16 -0.54 0.00 0.00 174.62 174.21 2k1f s PRO 34 N -1.33 3.14 0.32 3.99 0.04 -1.26 -4.79 135.00 135.11 2k1f s PRO 34 Ca 0.23 0.65 0.04 0.00 0.04 0.00 0.00 61.00 61.96 2k1f s PRO 34 Cb -0.14 -2.04 0.53 0.00 0.04 0.00 0.00 34.50 32.89 2k1f s PRO 34 CO 0.12 -0.88 1.81 -0.07 0.04 0.00 0.00 177.00 178.03 2k1f h LEU 35 N -0.54 0.47 -0.92 -3.56 -0.00 -1.77 -3.02 115.31 105.96 2k1f h LEU 35 Ca -0.45 -0.12 0.18 0.00 -0.00 0.00 0.00 57.88 57.50 2k1f h LEU 35 Cb 1.22 -0.13 -0.11 0.00 -0.00 0.00 0.00 40.66 41.65 2k1f h LEU 35 CO 0.62 0.62 0.50 -0.09 -0.00 0.00 0.00 178.44 180.09 2k1f h ARG 36 N 0.46 0.61 -0.14 1.13 2.43 -1.94 -1.26 114.38 115.67 2k1f h ARG 36 Ca 0.09 -0.04 -0.03 0.00 -0.81 0.00 0.00 59.98 59.19 2k1f h ARG 36 Cb 0.47 -0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 29.87 2k1f h ARG 36 CO 0.03 0.40 -0.05 -0.22 -1.51 0.00 0.00 179.97 178.62 2k1f h LYS 37 N 0.63 0.21 0.09 0.20 3.11 -1.88 -1.24 116.57 117.69 2k1f h LYS 37 Ca 0.54 -0.03 -0.29 0.00 -2.81 0.00 0.00 60.65 58.05 2k1f h LYS 37 Cb 0.86 -0.04 -0.01 0.00 -1.00 0.00 0.00 32.23 32.04 2k1f h LYS 37 CO -0.41 0.28 -1.49 1.25 -2.81 0.00 0.00 179.45 176.27 2k1f h LEU 38 N 0.20 0.31 -0.47 5.20 6.46 -1.47 -3.21 115.31 122.35 2k1f h LEU 38 Ca 0.05 -0.43 0.05 0.00 -0.12 0.00 0.00 57.88 57.42 2k1f h LEU 38 Cb 0.23 -0.10 -0.05 0.00 -0.73 0.00 0.00 40.66 40.01 2k1f h LEU 38 CO 0.01 1.36 0.20 0.24 -0.62 0.00 0.00 178.44 179.63 2k1f h MET 39 N 0.05 0.39 0.00 1.25 2.86 -0.70 -0.01 114.93 118.77 2k1f h MET 39 Ca -0.22 -0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.40 2k1f h MET 39 Cb 1.99 -0.09 0.00 0.00 0.06 0.00 0.00 31.60 33.56 2k1f h MET 39 CO 0.15 0.26 0.00 -0.91 1.06 0.00 0.00 176.91 177.47 2k1f h ASN 40 N 0.41 0.00 0.12 1.22 -0.26 -1.39 -2.13 115.58 113.55 2k1f h ASN 40 Ca 0.21 0.00 -0.01 0.00 -0.56 0.00 0.00 56.30 55.95 2k1f h ASN 40 Cb 0.17 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.43 2k1f h ASN 40 CO -0.18 0.00 -0.06 0.00 -1.06 0.00 0.00 177.43 176.13 2k1f h ALA 41 N 2.10 -0.16 -0.34 -0.83 0.00 -1.23 -3.37 119.26 115.42 2k1f h ALA 41 Ca 0.00 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.65 2k1f h ALA 41 Cb 0.33 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 2k1f h ALA 41 CO 0.00 -0.18 -0.06 1.88 0.00 0.00 0.00 179.25 180.88 2k1f h TYR 42 N -0.97 0.58 0.40 0.00 -1.99 -0.89 -0.77 116.97 113.34 2k1f h TYR 42 Ca -0.02 -0.08 -0.01 0.00 2.00 0.00 0.00 58.73 60.62 2k1f h TYR 42 Cb 0.44 -0.16 -0.02 0.00 2.00 0.00 0.00 36.73 38.99 2k1f h TYR 42 CO 0.08 0.61 -0.39 0.00 -0.00 0.00 0.00 178.16 178.46 2k1f h ASP 44 N -0.79 0.00 -0.59 0.00 5.19 -1.72 0.15 116.42 118.66 2k1f h ASP 44 Ca -0.05 0.00 -0.04 0.00 -0.62 0.00 0.00 57.03 56.32 2k1f h ASP 44 Cb 0.68 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.17 2k1f h ASP 44 CO -0.05 0.55 0.22 -0.09 -3.12 0.00 0.00 179.24 176.75 2k1f h ARG 45 N 0.00 0.89 -0.06 3.56 9.65 -1.11 -3.10 114.38 124.20 2k1f h ARG 45 Ca -0.01 -0.17 -0.11 0.00 -1.10 0.00 0.00 59.98 58.60 2k1f h ARG 45 Cb 1.06 -0.14 0.01 0.00 -1.39 0.00 0.00 29.97 29.50 2k1f h ARG 45 CO 0.07 0.77 -0.38 0.00 2.80 0.00 0.00 179.97 183.24 2k1f h ALA 46 N 1.07 0.13 0.00 2.80 0.00 -1.34 -3.49 119.26 118.44 2k1f h ALA 46 Ca 0.19 -0.47 0.00 0.00 0.00 0.00 0.00 54.91 54.64 2k1f h ALA 46 Cb 0.23 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.01 2k1f h ALA 46 CO -0.01 0.23 0.00 0.41 0.00 0.00 0.00 179.25 179.88 2k1f n GLY 47 N 0.76 0.92 1.51 0.00 0.00 0.39 -5.11 105.19 103.66 2k1f n GLY 47 Ca -0.09 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.81 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 -4.18 0.99 -0.00 -0.42 -5.00 117.00 108.39 2k1f n LEU 48 Ca 0.00 -1.27 -0.18 0.00 -0.00 0.00 0.00 56.01 54.56 2k1f n LEU 48 Cb 0.00 0.10 -0.12 0.00 -0.00 0.00 0.00 43.42 43.40 2k1f n LEU 48 CO 0.00 -0.25 -0.45 -0.44 -0.00 0.00 0.00 177.39 176.25 2k1f s SER 49 N -2.20 1.70 0.23 1.45 0.01 -1.26 -4.57 113.70 109.07 2k1f s SER 49 Ca 0.04 -0.66 -0.02 0.00 1.31 0.00 0.00 55.95 56.62 2k1f s SER 49 Cb -0.00 -0.05 0.25 0.00 0.21 0.00 0.00 66.02 66.43 2k1f s SER 49 CO 0.02 -0.10 1.64 -0.03 0.41 0.00 0.00 173.24 175.18 2k1f h MET 50 N 4.13 0.64 0.00 12.44 4.05 -1.98 -3.23 114.93 130.98 2k1f h MET 50 Ca -0.40 -0.27 0.00 0.00 -0.28 0.00 0.00 59.70 58.74 2k1f h MET 50 Cb 1.19 -0.02 0.00 0.00 -0.80 0.00 0.00 31.60 31.97 2k1f h MET 50 CO 0.42 0.86 0.00 1.04 0.23 0.00 0.00 176.91 179.46 2k1f n GLN 51 N -4.09 0.38 -0.00 0.39 6.02 -1.26 -1.00 117.38 117.82 2k1f n GLN 51 Ca -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 57.00 57.02 2k1f n GLN 51 Cb 0.45 -1.26 -0.04 0.00 1.02 0.00 0.00 30.24 30.41 2k1f n GLN 51 CO 0.00 0.00 0.00 1.33 -1.01 0.00 0.00 177.06 177.38 2k1f n VAL 52 N -0.76 0.00 -3.59 5.09 0.24 -1.22 -4.96 118.33 113.13 2k1f n VAL 52 Ca 0.05 -0.33 -0.40 0.00 -2.04 0.00 0.00 64.34 61.61 2k1f n VAL 52 Cb 0.02 0.99 -0.08 0.00 -1.47 0.00 0.00 33.84 33.30 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 -1.67 4.15 -0.28 3.34 1.01 -0.17 -4.10 120.40 122.68 2k1f s VAL 53 Ca 0.03 -2.09 -0.02 0.00 0.00 0.00 0.00 61.98 59.90 2k1f s VAL 53 Cb 0.05 -3.72 0.04 0.00 0.00 0.00 0.00 36.38 32.75 2k1f s VAL 53 CO 0.29 -0.81 -0.02 -0.13 0.00 0.00 0.00 175.10 174.43 2k1f s ARG 54 N 0.98 2.65 0.26 2.72 0.52 0.11 -4.94 118.95 121.25 2k1f s ARG 54 Ca 0.09 -1.12 -0.17 0.00 -0.52 0.00 0.00 55.73 54.01 2k1f s ARG 54 Cb -0.23 -3.13 -0.08 0.00 0.52 0.00 0.00 34.95 32.03 2k1f s ARG 54 CO -0.02 -0.52 0.71 -0.59 0.02 0.00 0.00 175.30 174.90 2k1f s PHE 55 N 1.30 3.51 -0.01 -0.53 -0.12 -1.26 -0.17 117.98 120.71 2k1f s PHE 55 Ca -0.02 1.27 0.00 0.00 -0.05 0.00 0.00 56.93 58.13 2k1f s PHE 55 Cb -0.18 -2.55 0.01 0.00 -0.63 0.00 0.00 43.02 39.67 2k1f s PHE 55 CO -0.02 0.23 0.01 0.50 -0.05 0.00 0.00 175.22 175.89 2k1f s ARG 56 N -2.46 0.06 -0.05 1.99 3.52 -0.58 -4.77 118.95 116.66 2k1f s ARG 56 Ca 0.48 0.06 0.01 0.00 -0.13 0.00 0.00 55.73 56.15 2k1f s ARG 56 Cb -0.13 -0.18 0.02 0.00 -1.56 0.00 0.00 34.95 33.10 2k1f s ARG 56 CO 0.19 -0.07 -0.05 0.12 -0.81 0.00 0.00 175.30 174.69 2k1f s PHE 57 N 0.49 0.82 0.00 5.12 5.36 -0.53 -2.82 117.98 126.42 2k1f s PHE 57 Ca -0.04 -0.25 0.00 0.00 -0.96 0.00 0.00 56.93 55.68 2k1f s PHE 57 Cb -0.06 -0.73 0.00 0.00 -0.34 0.00 0.00 43.02 41.89 2k1f s PHE 57 CO -0.01 -0.22 0.00 -3.47 -1.46 0.00 0.00 175.22 170.05 2k1f n ASP 58 N 4.17 -5.06 0.00 6.13 2.03 -1.26 -0.79 116.55 121.77 2k1f n ASP 58 Ca -0.22 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.09 2k1f n ASP 58 Cb 0.51 -2.61 0.00 0.00 -0.72 0.00 0.00 41.12 38.30 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 -0.20 0.47 3.76 0.27 0.00 -1.26 -5.08 105.19 103.15 2k1f n GLY 59 Ca 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.96 2.32 0.87 1.61 -0.21 0.03 -5.11 119.66 118.21 2k1f s GLN 60 Ca 0.00 -1.71 -0.12 0.00 0.02 0.00 0.00 55.36 53.56 2k1f s GLN 60 Cb 0.00 -2.11 0.11 0.00 1.00 0.00 0.00 33.01 32.01 2k1f s GLN 60 CO 0.00 -0.07 1.10 -1.25 -2.12 0.00 0.00 175.29 172.95 2k1f s PRO 61 N -3.93 1.50 0.02 2.91 0.04 -1.26 -1.46 135.00 132.82 2k1f s PRO 61 Ca 0.42 0.67 0.02 0.00 0.04 0.00 0.00 61.00 62.14 2k1f s PRO 61 Cb 0.01 -1.85 -0.01 0.00 0.04 0.00 0.00 34.50 32.69 2k1f s PRO 61 CO 0.24 -2.04 -0.06 -1.50 0.04 0.00 0.00 177.00 173.68 2k1f s ILE 62 N -3.06 0.42 -0.07 0.56 2.07 -1.26 -4.80 121.20 115.06 2k1f s ILE 62 Ca 0.63 -0.64 -0.11 0.00 -1.41 0.00 0.00 60.65 59.12 2k1f s ILE 62 Cb -0.16 -0.43 -0.05 0.00 0.13 0.00 0.00 42.46 41.95 2k1f s ILE 62 CO 0.56 -0.16 0.27 0.20 -1.91 0.00 0.00 174.94 173.90 2k1f s ASN 63 N -0.85 6.58 0.00 4.50 -0.87 -1.26 -5.00 114.94 118.03 2k1f s ASN 63 Ca -0.05 0.69 0.21 0.00 -1.57 0.00 0.00 52.86 52.13 2k1f s ASN 63 Cb -0.06 -2.16 1.02 0.00 -0.02 0.00 0.00 41.25 40.04 2k1f s ASN 63 CO 0.00 0.35 1.66 -1.84 -2.57 0.00 0.00 177.10 174.69 2k1f n GLU 64 N 2.05 0.26 0.08 -0.60 -0.00 -1.26 -3.77 120.64 117.40 2k1f n GLU 64 Ca -0.17 0.10 -0.12 0.00 -0.00 0.00 0.00 57.16 56.97 2k1f n GLU 64 Cb 0.54 -1.50 -0.13 0.00 -0.00 0.00 0.00 31.44 30.35 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 0.00 0.22 -3.23 -1.84 -1.24 -1.97 -3.05 115.58 104.46 2k1f h ASN 65 Ca 0.00 -0.24 -0.54 0.00 0.71 0.00 0.00 56.30 56.23 2k1f h ASN 65 Cb 0.21 -0.07 -0.01 0.00 0.73 0.00 0.00 38.32 39.18 2k1f h ASN 65 CO 0.00 1.19 0.54 -1.81 -1.29 0.00 0.00 177.43 176.06 2k1f s ASP 66 N -6.93 7.17 0.24 1.15 1.01 -1.25 -4.85 116.67 113.21 2k1f s ASP 66 Ca -0.02 1.83 -0.02 0.00 0.71 0.00 0.00 52.55 55.05 2k1f s ASP 66 Cb 0.08 -2.57 -0.05 0.00 1.01 0.00 0.00 42.92 41.40 2k1f s ASP 66 CO 0.85 -0.43 0.46 0.42 0.21 0.00 0.00 175.17 176.68 2k1f s THR 67 N 1.40 5.13 -1.19 -1.27 -4.23 -1.26 -4.56 115.64 109.66 2k1f s THR 67 Ca 0.55 -0.22 0.20 0.00 -1.18 0.00 0.00 61.69 61.04 2k1f s THR 67 Cb -0.25 -3.74 0.24 0.00 1.34 0.00 0.00 72.50 70.09 2k1f s THR 67 CO 0.26 -0.25 1.62 -0.81 -0.54 0.00 0.00 174.62 174.91 2k1f n PRO 68 N -0.82 0.13 0.02 3.99 -0.04 -1.24 -1.40 135.00 135.64 2k1f n PRO 68 Ca -0.04 0.14 -0.12 0.00 -0.04 0.00 0.00 63.50 63.44 2k1f n PRO 68 Cb 0.54 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 32.41 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 1.17 -0.30 0.52 1.35 -1.88 -1.00 112.91 112.76 2k1f h THR 69 Ca 0.00 -1.14 -0.09 0.00 -0.55 0.00 0.00 66.41 64.63 2k1f h THR 69 Cb 0.27 1.88 -0.01 0.00 -1.73 0.00 0.00 68.15 68.55 2k1f h THR 69 CO 0.00 0.27 -0.20 0.28 -0.25 0.00 0.00 175.52 175.62 2k1f h SER 70 N -0.66 0.56 0.82 5.36 0.02 -1.80 -2.31 113.55 115.54 2k1f h SER 70 Ca -0.01 -0.18 0.00 0.00 -0.84 0.00 0.00 61.79 60.76 2k1f h SER 70 Cb 0.53 -0.15 0.00 0.00 0.14 0.00 0.00 62.40 62.92 2k1f h SER 70 CO 0.02 0.76 -0.04 0.18 -1.14 0.00 0.00 176.83 176.61 2k1f n LEU 71 N -4.14 0.06 -2.84 5.07 4.77 -0.49 -4.96 117.00 114.46 2k1f n LEU 71 Ca 0.00 0.38 -0.22 0.00 -0.03 0.00 0.00 56.01 56.15 2k1f n LEU 71 Cb 0.38 -0.41 0.03 0.00 -2.33 0.00 0.00 43.42 41.09 2k1f n LEU 71 CO 0.42 0.01 -0.06 -0.62 -1.33 0.00 0.00 177.39 175.81 2k1f n GLU 72 N -1.42 -4.13 -2.19 3.23 1.02 -0.87 -4.99 120.64 111.29 2k1f n GLU 72 Ca 0.09 0.93 -0.28 0.00 -0.02 0.00 0.00 57.16 57.89 2k1f n GLU 72 Cb 0.31 -5.74 0.04 0.00 -0.02 0.00 0.00 31.44 26.04 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 -5.54 2.76 0.00 3.49 -1.94 -0.43 -5.02 119.30 112.62 2k1f s MET 73 Ca 0.23 0.11 0.00 0.00 -1.71 0.00 0.00 55.69 54.33 2k1f s MET 73 Cb -0.10 -2.16 0.00 0.00 2.01 0.00 0.00 34.83 34.57 2k1f s MET 73 CO 0.29 -0.92 0.00 -0.85 -0.01 0.00 0.00 175.02 173.53 2k1f n GLU 74 N -2.79 0.33 -3.48 2.03 0.28 -1.26 -4.94 120.64 110.80 2k1f n GLU 74 Ca 0.06 0.00 -0.13 0.00 -0.16 0.00 0.00 57.16 56.93 2k1f n GLU 74 Cb 0.58 0.00 -0.04 0.00 1.43 0.00 0.00 31.44 33.41 2k1f n GLU 74 CO 0.00 0.00 0.00 -1.83 -0.16 0.00 0.00 177.13 175.14 2k1f s GLU 75 N 0.00 1.04 0.00 3.44 -1.05 -1.26 -4.94 118.70 115.92 2k1f s GLU 75 Ca 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 54.97 54.67 2k1f s GLU 75 Cb 0.00 0.48 0.00 0.00 -0.44 0.00 0.00 34.13 34.17 2k1f s GLU 75 CO 0.00 -0.41 0.00 0.41 0.95 0.00 0.00 175.26 176.21 2k1f n GLY 76 N 0.15 0.80 3.46 -3.83 0.00 -1.26 -4.99 105.19 99.52 2k1f n GLY 76 Ca -0.15 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.44 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 -1.21 6.24 -0.07 1.61 1.11 -0.92 -4.79 116.67 118.64 2k1f s ASP 77 Ca 0.00 -0.83 -0.24 0.00 0.18 0.00 0.00 52.55 51.66 2k1f s ASP 77 Cb 0.00 -2.36 -0.04 0.00 1.07 0.00 0.00 42.92 41.59 2k1f s ASP 77 CO 0.00 -1.13 0.72 0.42 1.18 0.00 0.00 175.17 176.36 2k1f s THR 78 N 3.31 5.03 -0.04 -1.27 -4.23 -1.26 -0.13 115.64 117.04 2k1f s THR 78 Ca 0.21 1.48 -0.15 0.00 -1.18 0.00 0.00 61.69 62.05 2k1f s THR 78 Cb -0.17 -4.06 0.03 0.00 1.34 0.00 0.00 72.50 69.64 2k1f s THR 78 CO 0.13 0.24 0.34 -0.51 -0.54 0.00 0.00 174.62 174.27 2k1f s ILE 79 N 0.88 0.04 0.17 2.99 -1.16 -0.51 -4.93 121.20 118.68 2k1f s ILE 79 Ca 0.38 -0.35 0.07 0.00 -0.51 0.00 0.00 60.65 60.24 2k1f s ILE 79 Cb -0.18 -0.60 -0.04 0.00 0.61 0.00 0.00 42.46 42.25 2k1f s ILE 79 CO 0.18 -0.19 0.02 -1.83 -2.81 0.00 0.00 174.94 170.31 2k1f s GLU 80 N -0.97 2.47 -0.04 3.50 -1.05 -1.13 -0.49 118.70 121.00 2k1f s GLU 80 Ca -0.10 -1.06 -0.00 0.00 -0.15 0.00 0.00 54.97 53.65 2k1f s GLU 80 Cb -0.04 -2.40 0.03 0.00 -0.44 0.00 0.00 34.13 31.27 2k1f s GLU 80 CO 0.04 0.46 0.01 0.54 0.95 0.00 0.00 175.26 177.26 2k1f s VAL 81 N -1.71 0.17 -0.65 1.83 0.11 0.25 -1.52 120.40 118.88 2k1f s VAL 81 Ca 0.28 0.14 -0.20 0.00 -2.93 0.00 0.00 61.98 59.26 2k1f s VAL 81 Cb -0.09 -0.30 0.10 0.00 -1.53 0.00 0.00 36.38 34.55 2k1f s VAL 81 CO 0.19 0.17 0.84 -0.47 -3.33 0.00 0.00 175.10 172.50 2k1f s TYR 82 N 1.32 2.91 0.22 1.54 5.04 0.76 -1.14 117.35 128.00 2k1f s TYR 82 Ca -0.06 -0.88 0.08 0.00 -2.44 0.00 0.00 57.07 53.78 2k1f s TYR 82 Cb -0.13 -4.14 -0.04 0.00 0.35 0.00 0.00 41.96 38.00 2k1f s TYR 82 CO -0.02 -1.44 0.05 1.14 -1.34 0.00 0.00 175.55 173.94 2k1f s GLN 83 N 3.13 2.53 0.00 4.97 -2.07 -1.26 -0.71 119.66 126.25 2k1f s GLN 83 Ca 0.17 -1.17 0.00 0.00 -1.82 0.00 0.00 55.36 52.54 2k1f s GLN 83 Cb -0.19 -2.37 0.00 0.00 -1.09 0.00 0.00 33.01 29.36 2k1f s GLN 83 CO 0.06 0.42 0.00 0.00 -1.32 0.00 0.00 175.29 174.45 2k1f n GLN 84 N -0.62 1.30 -0.27 9.60 10.64 -1.26 -4.28 117.38 132.50 2k1f n GLN 84 Ca -0.08 0.00 -0.00 0.00 -1.83 0.00 0.00 57.00 55.09 2k1f n GLN 84 Cb 0.57 0.00 0.12 0.00 -0.86 0.00 0.00 30.24 30.07 2k1f n GLN 84 CO 0.00 0.00 0.00 0.37 -1.83 0.00 0.00 177.06 175.60 2k1f h GLN 85 N 0.00 0.77 -4.33 2.61 4.15 -1.99 -3.48 115.11 112.84 2k1f h GLN 85 Ca 0.00 -0.05 0.00 0.00 0.77 0.00 0.00 58.65 59.37 2k1f h GLN 85 Cb 0.00 -0.17 0.00 0.00 0.21 0.00 0.00 27.48 27.52 2k1f h GLN 85 CO 0.00 0.51 -0.15 2.41 -1.93 0.00 0.00 178.83 179.67 2k1f n THR 86 N -4.73 -6.80 0.00 2.39 -1.04 -1.26 -4.96 114.28 97.88 2k1f n THR 86 Ca 0.10 0.21 0.00 0.00 -2.04 0.00 0.00 64.05 62.33 2k1f n THR 86 Cb 0.19 -5.71 0.00 0.00 -1.82 0.00 0.00 70.33 62.99 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 -0.88 -0.21 0.00 3.41 0.00 -1.26 -5.11 105.19 101.14 2k1f n GLY 87 Ca 0.04 0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.08 2k1f n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93