#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 -4.80 6.12 2.88 -1.26 -4.52 113.62 112.04 2k1f n SER 2 Ca 0.00 0.00 -0.35 0.00 -1.33 0.00 0.00 58.87 57.19 2k1f n SER 2 Cb 0.00 0.00 -0.07 0.00 -0.75 0.00 0.00 64.21 63.39 2k1f n SER 2 CO 0.00 0.00 0.00 -1.81 -1.23 0.00 0.00 175.04 172.00 2k1f s ASP 3 N -4.00 7.14 -1.58 -3.46 1.01 -1.26 -4.97 116.67 109.55 2k1f s ASP 3 Ca 0.00 1.73 -0.10 0.00 0.71 0.00 0.00 52.55 54.90 2k1f s ASP 3 Cb 0.00 -2.55 -0.06 0.00 1.01 0.00 0.00 42.92 41.33 2k1f s ASP 3 CO 0.00 -0.18 2.85 -0.62 0.21 0.00 0.00 175.17 177.43 2k1f n GLU 4 N 0.06 3.76 0.16 8.23 -0.58 -1.26 -4.53 120.64 126.49 2k1f n GLU 4 Ca 0.04 -2.38 0.04 0.00 -0.42 0.00 0.00 57.16 54.44 2k1f n GLU 4 Cb 0.52 -2.81 0.19 0.00 -0.57 0.00 0.00 31.44 28.77 2k1f n GLU 4 CO 0.00 0.00 0.00 1.57 -0.48 0.00 0.00 177.13 178.22 2k1f h LYS 5 N 5.01 0.00 -6.46 3.49 2.10 -1.93 -3.44 116.57 115.34 2k1f h LYS 5 Ca 0.84 0.00 -0.53 0.00 -2.00 0.00 0.00 60.65 58.95 2k1f h LYS 5 Cb 0.31 0.00 -0.03 0.00 -0.90 0.00 0.00 32.23 31.60 2k1f h LYS 5 CO 1.76 0.46 -0.03 -1.59 -2.00 0.00 0.00 179.45 178.04 2k1f s LYS 6 N -3.28 3.98 0.00 0.07 0.00 -1.26 -5.07 119.74 114.18 2k1f s LYS 6 Ca 0.02 0.53 0.00 0.00 0.00 0.00 0.00 55.97 56.52 2k1f s LYS 6 Cb 0.09 -2.76 0.00 0.00 0.00 0.00 0.00 37.83 35.16 2k1f s LYS 6 CO 0.72 0.37 0.00 0.41 0.00 0.00 0.00 175.35 176.84 2k1f n GLY 7 N 0.35 0.27 3.13 0.59 0.00 -1.26 -4.97 105.19 103.30 2k1f n GLY 7 Ca -0.02 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.91 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 -0.26 0.62 -1.24 -0.02 0.00 -1.26 -5.09 107.32 100.07 2k1f s GLY 8 Ca 0.00 -1.26 -0.10 0.00 0.00 0.00 0.00 44.72 43.35 2k1f s GLY 8 CO 0.00 -1.37 1.70 -2.21 0.00 0.00 0.00 173.10 171.22 2k1f n GLU 9 N 0.08 3.62 -2.61 2.90 4.07 -1.26 -5.00 120.64 122.44 2k1f n GLU 9 Ca -0.13 -3.73 -0.38 0.00 -0.06 0.00 0.00 57.16 52.86 2k1f n GLU 9 Cb 0.61 -2.91 -0.05 0.00 -0.06 0.00 0.00 31.44 29.02 2k1f n GLU 9 CO 0.00 0.00 0.00 0.95 -0.06 0.00 0.00 177.13 178.02 2k1f s THR 10 N 0.40 3.83 0.31 6.31 -4.23 -1.26 -4.95 115.64 116.05 2k1f s THR 10 Ca 0.40 1.59 -0.27 0.00 -1.18 0.00 0.00 61.69 62.22 2k1f s THR 10 Cb 0.05 -3.91 -0.14 0.00 1.34 0.00 0.00 72.50 69.84 2k1f s THR 10 CO 0.01 0.19 0.96 1.21 -0.54 0.00 0.00 174.62 176.45 2k1f n GLU 11 N 0.59 1.26 -3.78 3.99 2.13 -1.26 -4.85 120.64 118.72 2k1f n GLU 11 Ca 0.02 0.44 -0.10 0.00 0.66 0.00 0.00 57.16 58.18 2k1f n GLU 11 Cb 0.48 -1.81 -0.05 0.00 0.27 0.00 0.00 31.44 30.33 2k1f n GLU 11 CO 0.00 0.00 0.00 -3.38 -0.41 0.00 0.00 177.13 173.34 2k1f s HIS 12 N -1.10 0.02 0.36 4.31 -3.43 -1.26 -2.09 115.29 112.10 2k1f s HIS 12 Ca 0.59 -0.37 0.07 0.00 -0.80 0.00 0.00 55.06 54.55 2k1f s HIS 12 Cb -0.69 0.17 -0.01 0.00 -1.43 0.00 0.00 32.58 30.61 2k1f s HIS 12 CO 0.59 -0.74 0.43 0.96 -2.00 0.00 0.00 174.74 173.99 2k1f s ILE 13 N -3.87 3.50 -0.33 -5.38 -4.36 -0.09 -4.85 121.20 105.82 2k1f s ILE 13 Ca 0.08 -1.14 -0.01 0.00 -0.26 0.00 0.00 60.65 59.32 2k1f s ILE 13 Cb 0.02 -3.21 0.11 0.00 1.25 0.00 0.00 42.46 40.64 2k1f s ILE 13 CO -0.07 -0.11 0.14 0.20 0.24 0.00 0.00 174.94 175.35 2k1f s ASN 14 N -4.16 3.68 -0.18 4.36 0.01 -1.26 -2.67 114.94 114.72 2k1f s ASN 14 Ca 0.46 -1.77 -0.29 0.00 -0.71 0.00 0.00 52.86 50.55 2k1f s ASN 14 Cb -0.08 -0.68 0.00 0.00 0.41 0.00 0.00 41.25 40.91 2k1f s ASN 14 CO 0.30 -0.38 1.06 -0.76 -1.51 0.00 0.00 177.10 175.80 2k1f s LEU 15 N 1.49 4.16 -0.55 0.60 2.01 0.22 -0.69 118.68 125.91 2k1f s LEU 15 Ca 0.12 1.47 -0.06 0.00 0.01 0.00 0.00 54.13 55.66 2k1f s LEU 15 Cb -0.19 -3.55 0.14 0.00 0.01 0.00 0.00 46.19 42.61 2k1f s LEU 15 CO -0.21 -0.61 0.40 -0.54 1.01 0.00 0.00 176.35 176.40 2k1f s LYS 16 N 2.86 2.54 -0.34 1.70 -0.14 0.08 -2.58 119.74 123.85 2k1f s LYS 16 Ca 0.47 -2.12 -0.12 0.00 -1.36 0.00 0.00 55.97 52.83 2k1f s LYS 16 Cb -0.17 -3.85 -0.01 0.00 -1.68 0.00 0.00 37.83 32.13 2k1f s LYS 16 CO 0.11 -1.17 0.22 0.08 -0.76 0.00 0.00 175.35 173.82 2k1f s VAL 17 N 0.69 5.04 -0.45 3.17 1.01 -0.54 -1.31 120.40 128.00 2k1f s VAL 17 Ca 0.11 -0.38 -0.11 0.00 0.00 0.00 0.00 61.98 61.60 2k1f s VAL 17 Cb -0.22 -3.63 0.09 0.00 0.00 0.00 0.00 36.38 32.62 2k1f s VAL 17 CO -0.03 -0.05 0.33 -0.76 0.00 0.00 0.00 175.10 174.59 2k1f s LEU 18 N 1.67 5.48 0.12 3.92 1.02 0.04 -1.30 118.68 129.64 2k1f s LEU 18 Ca 0.05 -1.58 -0.26 0.00 0.02 0.00 0.00 54.13 52.36 2k1f s LEU 18 Cb -0.18 -2.06 -0.07 0.00 0.02 0.00 0.00 46.19 43.91 2k1f s LEU 18 CO 0.09 -0.63 0.82 -0.83 0.02 0.00 0.00 176.35 175.82 2k1f s GLY 19 N 2.50 2.91 0.55 -3.19 0.00 0.30 -0.21 107.32 110.19 2k1f s GLY 19 Ca 0.04 0.40 0.23 0.00 0.00 0.00 0.00 44.72 45.39 2k1f s GLY 19 CO 0.03 1.07 2.15 -1.61 0.00 0.00 0.00 173.10 174.74 2k1f h GLN 20 N 4.95 0.00 -0.93 2.90 -0.00 -1.59 -1.20 115.11 119.23 2k1f h GLN 20 Ca -0.45 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.20 2k1f h GLN 20 Cb 1.21 0.00 0.00 0.00 0.00 0.00 0.00 27.48 28.69 2k1f h GLN 20 CO 0.69 0.00 0.00 -0.40 0.00 0.00 0.00 178.83 179.12 2k1f n ASP 21 N -4.20 1.32 -1.24 -0.69 5.75 -1.26 -4.83 116.55 111.39 2k1f n ASP 21 Ca -0.01 -1.72 -0.14 0.00 -0.01 0.00 0.00 54.79 52.91 2k1f n ASP 21 Cb 0.20 -0.43 -0.04 0.00 -1.03 0.00 0.00 41.12 39.81 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 0.20 -4.59 -4.36 -1.12 4.13 -0.46 -4.97 115.26 104.08 2k1f n ASN 22 Ca 0.00 0.24 -0.46 0.00 1.68 0.00 0.00 54.58 56.04 2k1f n ASN 22 Cb 0.27 -3.47 -0.02 0.00 -1.54 0.00 0.00 39.78 35.03 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 -2.58 4.09 -0.36 5.41 0.00 -1.16 -4.95 121.76 122.21 2k1f s ALA 23 Ca 0.00 -3.34 -0.14 0.00 0.00 0.00 0.00 51.96 48.48 2k1f s ALA 23 Cb 0.00 -3.67 -0.00 0.00 0.00 0.00 0.00 23.12 19.45 2k1f s ALA 23 CO 0.00 -2.43 0.29 0.08 0.00 0.00 0.00 175.76 173.70 2k1f s VAL 24 N 0.42 5.25 0.05 0.00 1.01 -1.26 -0.54 120.40 125.33 2k1f s VAL 24 Ca 0.25 -0.30 0.06 0.00 0.00 0.00 0.00 61.98 61.99 2k1f s VAL 24 Cb -0.09 -3.81 -0.02 0.00 0.00 0.00 0.00 36.38 32.46 2k1f s VAL 24 CO -0.08 -0.13 -0.17 0.54 0.00 0.00 0.00 175.10 175.26 2k1f s VAL 25 N 1.79 1.35 -0.07 2.92 0.11 -0.42 -4.99 120.40 121.09 2k1f s VAL 25 Ca 0.07 -1.14 0.05 0.00 -2.93 0.00 0.00 61.98 58.04 2k1f s VAL 25 Cb -0.18 -1.21 -0.01 0.00 -1.53 0.00 0.00 36.38 33.45 2k1f s VAL 25 CO 0.11 0.05 -0.23 -1.58 -3.33 0.00 0.00 175.10 170.12 2k1f s GLN 26 N -1.26 2.68 0.12 1.54 -0.44 -1.26 -1.47 119.66 119.57 2k1f s GLN 26 Ca 0.04 -0.86 -0.17 0.00 -2.50 0.00 0.00 55.36 51.86 2k1f s GLN 26 Cb -0.08 -2.24 0.04 0.00 -1.64 0.00 0.00 33.01 29.08 2k1f s GLN 26 CO 0.02 0.36 0.42 -0.59 0.50 0.00 0.00 175.29 176.00 2k1f s PHE 27 N -0.11 -0.24 -0.04 1.67 -0.12 -1.07 -5.02 117.98 113.05 2k1f s PHE 27 Ca -0.05 -0.02 0.03 0.00 -0.05 0.00 0.00 56.93 56.84 2k1f s PHE 27 Cb -0.14 0.28 0.00 0.00 -0.63 0.00 0.00 43.02 42.53 2k1f s PHE 27 CO 0.04 -0.70 -0.13 -1.59 -0.05 0.00 0.00 175.22 172.80 2k1f s LYS 28 N -3.61 1.47 0.11 1.99 -2.85 -1.26 -0.61 119.74 114.97 2k1f s LYS 28 Ca 0.02 -0.45 0.10 0.00 -1.00 0.00 0.00 55.97 54.63 2k1f s LYS 28 Cb 0.01 -1.28 -0.04 0.00 -2.06 0.00 0.00 37.83 34.46 2k1f s LYS 28 CO -0.11 0.14 -0.25 -1.50 0.10 0.00 0.00 175.35 173.73 2k1f s ILE 29 N 0.26 2.08 0.41 3.79 2.07 -1.09 -4.96 121.20 123.75 2k1f s ILE 29 Ca -0.06 -1.62 -0.24 0.00 -1.41 0.00 0.00 60.65 57.32 2k1f s ILE 29 Cb -0.12 -1.84 -0.09 0.00 0.13 0.00 0.00 42.46 40.55 2k1f s ILE 29 CO 0.02 0.10 1.04 -0.54 -1.91 0.00 0.00 174.94 173.66 2k1f s LYS 30 N -1.84 4.13 -0.01 3.50 1.02 -1.26 -0.91 119.74 124.36 2k1f s LYS 30 Ca 0.11 1.48 -0.01 0.00 0.02 0.00 0.00 55.97 57.57 2k1f s LYS 30 Cb -0.10 -2.48 -0.05 0.00 -0.52 0.00 0.00 37.83 34.68 2k1f s LYS 30 CO 0.05 -0.17 2.34 1.17 -0.92 0.00 0.00 175.35 177.82 2k1f n LYS 31 N -0.18 1.23 0.00 1.68 4.81 -0.89 -2.92 118.16 121.89 2k1f n LYS 31 Ca 0.05 -0.25 0.00 0.00 -0.87 0.00 0.00 58.31 57.24 2k1f n LYS 31 Cb 0.50 -1.23 0.00 0.00 0.02 0.00 0.00 35.03 34.32 2k1f n LYS 31 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 2k1f n HIS 32 N 1.68 0.00 -2.41 5.64 8.25 -1.26 -4.94 115.22 122.18 2k1f n HIS 32 Ca 0.10 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.14 2k1f n HIS 32 Cb 0.59 0.10 -0.03 0.00 1.12 0.00 0.00 29.99 31.77 2k1f n HIS 32 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 2k1f s THR 33 N -1.57 4.12 0.72 1.59 2.01 -1.15 -5.04 115.64 116.33 2k1f s THR 33 Ca 0.00 1.47 -0.11 0.00 0.31 0.00 0.00 61.69 63.36 2k1f s THR 33 Cb 0.00 -3.94 0.02 0.00 0.01 0.00 0.00 72.50 68.59 2k1f s THR 33 CO 0.00 0.01 1.07 -2.16 -0.69 0.00 0.00 174.62 172.85 2k1f s PRO 34 N 2.14 2.71 0.29 4.92 0.04 -1.26 -4.91 135.00 138.93 2k1f s PRO 34 Ca 0.58 0.96 0.01 0.00 0.04 0.00 0.00 61.00 62.59 2k1f s PRO 34 Cb -0.26 -1.96 0.43 0.00 0.04 0.00 0.00 34.50 32.74 2k1f s PRO 34 CO 0.23 -1.26 1.77 -0.07 0.04 0.00 0.00 177.00 177.71 2k1f h LEU 35 N -0.84 0.58 -0.90 -3.56 -0.00 -1.76 -3.28 115.31 105.55 2k1f h LEU 35 Ca -0.44 -0.15 0.23 0.00 -0.00 0.00 0.00 57.88 57.52 2k1f h LEU 35 Cb 1.22 -0.16 -0.16 0.00 -0.00 0.00 0.00 40.66 41.56 2k1f h LEU 35 CO 0.56 0.72 0.04 -0.09 -0.00 0.00 0.00 178.44 179.67 2k1f h ARG 36 N 0.55 0.06 -0.51 1.13 1.12 -1.43 -0.91 114.38 114.39 2k1f h ARG 36 Ca 0.10 -0.00 -0.08 0.00 -1.11 0.00 0.00 59.98 58.89 2k1f h ARG 36 Cb 0.51 -0.01 -0.02 0.00 -0.01 0.00 0.00 29.97 30.43 2k1f h ARG 36 CO 0.03 0.04 0.01 -0.22 -3.11 0.00 0.00 179.97 176.72 2k1f h LYS 37 N 0.07 0.86 -0.50 0.20 1.63 -1.88 -1.35 116.57 115.60 2k1f h LYS 37 Ca 0.53 -0.24 -0.13 0.00 -0.85 0.00 0.00 60.65 59.96 2k1f h LYS 37 Cb 1.03 -0.10 -0.01 0.00 -0.60 0.00 0.00 32.23 32.55 2k1f h LYS 37 CO -0.81 0.86 -0.19 1.25 -3.45 0.00 0.00 179.45 177.11 2k1f h LEU 38 N 0.80 1.03 -0.18 5.20 6.46 -1.41 -0.17 115.31 127.05 2k1f h LEU 38 Ca 0.15 -0.39 0.04 0.00 -0.12 0.00 0.00 57.88 57.57 2k1f h LEU 38 Cb 0.47 -0.28 -0.04 0.00 -0.73 0.00 0.00 40.66 40.08 2k1f h LEU 38 CO 0.02 1.19 -0.08 0.24 -0.62 0.00 0.00 178.44 179.19 2k1f h MET 39 N 0.88 -0.06 0.30 1.25 2.86 -1.05 0.38 114.93 119.49 2k1f h MET 39 Ca 0.12 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.76 2k1f h MET 39 Cb 0.77 0.01 -0.02 0.00 0.06 0.00 0.00 31.60 32.42 2k1f h MET 39 CO 0.06 -0.04 -0.29 -0.91 1.06 0.00 0.00 176.91 176.80 2k1f h ASN 40 N -0.06 -0.77 -0.07 1.22 -0.26 -1.16 -2.37 115.58 112.10 2k1f h ASN 40 Ca 0.10 0.07 0.03 0.00 -0.56 0.00 0.00 56.30 55.94 2k1f h ASN 40 Cb 0.21 0.26 -0.04 0.00 -1.06 0.00 0.00 38.32 37.69 2k1f h ASN 40 CO -0.22 -0.42 -0.17 0.00 -1.06 0.00 0.00 177.43 175.56 2k1f h ALA 41 N -0.04 -0.15 -0.58 -0.83 0.00 -0.81 0.18 119.26 117.03 2k1f h ALA 41 Ca -0.01 0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.84 2k1f h ALA 41 Cb 0.56 0.32 -0.02 0.00 0.00 0.00 0.00 17.79 18.65 2k1f h ALA 41 CO -0.05 -0.64 0.02 1.88 0.00 0.00 0.00 179.25 180.46 2k1f h TYR 42 N -0.24 1.10 0.45 0.00 -1.99 -1.00 0.22 116.97 115.51 2k1f h TYR 42 Ca 0.08 -0.18 -0.02 0.00 2.00 0.00 0.00 58.73 60.60 2k1f h TYR 42 Cb 0.35 -0.29 0.00 0.00 2.00 0.00 0.00 36.73 38.79 2k1f h TYR 42 CO -0.25 0.98 -0.22 0.00 -0.00 0.00 0.00 178.16 178.67 2k1f h ASP 44 N -0.66 0.84 -0.50 0.00 3.32 -0.97 0.46 116.42 118.91 2k1f h ASP 44 Ca -0.06 -0.09 -0.11 0.00 0.02 0.00 0.00 57.03 56.79 2k1f h ASP 44 Cb 0.50 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 39.82 2k1f h ASP 44 CO 0.10 0.68 -0.12 -0.09 -1.72 0.00 0.00 179.24 178.10 2k1f h ARG 45 N 0.93 0.97 -0.32 3.56 9.65 -0.97 -3.07 114.38 125.13 2k1f h ARG 45 Ca 0.24 -0.37 -0.04 0.00 -1.10 0.00 0.00 59.98 58.71 2k1f h ARG 45 Cb 0.02 -0.06 -0.01 0.00 -1.39 0.00 0.00 29.97 28.53 2k1f h ARG 45 CO -0.04 1.04 0.06 0.00 2.80 0.00 0.00 179.97 183.83 2k1f h ALA 46 N 0.90 0.42 0.00 2.80 0.00 -1.16 -3.48 119.26 118.74 2k1f h ALA 46 Ca 0.13 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.84 2k1f h ALA 46 Cb 0.68 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.35 2k1f h ALA 46 CO 0.05 0.11 0.00 0.41 0.00 0.00 0.00 179.25 179.82 2k1f n GLY 47 N -0.50 1.54 2.35 0.00 0.00 0.02 -5.10 105.19 103.51 2k1f n GLY 47 Ca -0.02 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.41 -5.02 117.00 108.38 2k1f n LEU 48 Ca 0.00 -2.32 -0.11 0.00 -0.00 0.00 0.00 56.01 53.58 2k1f n LEU 48 Cb 0.00 1.20 -0.10 0.00 -0.00 0.00 0.00 43.42 44.52 2k1f n LEU 48 CO 0.00 -0.38 -0.26 -0.44 -0.00 0.00 0.00 177.39 176.31 2k1f s SER 49 N -2.71 0.22 0.48 1.45 0.01 -1.26 -3.82 113.70 108.06 2k1f s SER 49 Ca 0.28 -1.31 0.24 0.00 1.31 0.00 0.00 55.95 56.48 2k1f s SER 49 Cb 0.01 0.35 1.21 0.00 0.21 0.00 0.00 66.02 67.80 2k1f s SER 49 CO 0.20 -0.79 1.98 -0.03 0.41 0.00 0.00 173.24 175.00 2k1f h MET 50 N 2.72 0.00 0.00 12.44 4.05 -1.95 -3.30 114.93 128.89 2k1f h MET 50 Ca -0.36 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.06 2k1f h MET 50 Cb 1.23 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 32.03 2k1f h MET 50 CO 0.55 0.18 0.00 1.96 0.23 0.00 0.00 176.91 179.84 2k1f h GLN 51 N 0.00 0.00 -0.02 0.39 1.08 -2.04 -0.47 115.11 114.05 2k1f h GLN 51 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 2k1f h GLN 51 Cb 0.47 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.90 2k1f h GLN 51 CO 0.02 0.00 -0.05 1.33 -0.95 0.00 0.00 178.83 179.18 2k1f n VAL 52 N -2.48 0.00 -3.79 -0.54 0.24 -1.24 -4.87 118.33 105.65 2k1f n VAL 52 Ca 0.00 -0.27 -0.37 0.00 -2.04 0.00 0.00 64.34 61.67 2k1f n VAL 52 Cb 0.18 0.65 -0.13 0.00 -1.47 0.00 0.00 33.84 33.08 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 -2.09 3.57 -0.65 3.34 1.01 -0.19 -4.08 120.40 121.31 2k1f s VAL 53 Ca 0.34 -1.27 -0.16 0.00 0.00 0.00 0.00 61.98 60.89 2k1f s VAL 53 Cb 0.21 -3.06 0.15 0.00 0.00 0.00 0.00 36.38 33.68 2k1f s VAL 53 CO 0.36 -0.21 0.64 -0.13 0.00 0.00 0.00 175.10 175.77 2k1f s ARG 54 N 1.35 3.22 0.08 2.72 3.00 -0.96 -4.97 118.95 123.38 2k1f s ARG 54 Ca -0.02 -1.88 -0.20 0.00 0.00 0.00 0.00 55.73 53.63 2k1f s ARG 54 Cb -0.20 -4.36 -0.07 0.00 0.00 0.00 0.00 34.95 30.32 2k1f s ARG 54 CO 0.01 -1.37 0.59 -0.59 0.00 0.00 0.00 175.30 173.94 2k1f s PHE 55 N 1.38 3.81 -0.04 -0.53 -0.12 -1.26 -0.60 117.98 120.62 2k1f s PHE 55 Ca 0.10 1.30 0.01 0.00 -0.05 0.00 0.00 56.93 58.30 2k1f s PHE 55 Cb -0.22 -2.52 0.02 0.00 -0.63 0.00 0.00 43.02 39.67 2k1f s PHE 55 CO -0.01 0.58 -0.05 1.03 -0.05 0.00 0.00 175.22 176.72 2k1f s ARG 56 N -1.09 0.79 -0.31 1.99 3.00 0.21 -4.74 118.95 118.80 2k1f s ARG 56 Ca 0.30 -0.13 -0.10 0.00 0.00 0.00 0.00 55.73 55.80 2k1f s ARG 56 Cb -0.20 -0.78 -0.00 0.00 0.00 0.00 0.00 34.95 33.97 2k1f s ARG 56 CO 0.20 -0.04 0.15 0.12 0.00 0.00 0.00 175.30 175.73 2k1f s PHE 57 N 0.71 3.18 -1.85 -0.53 5.36 0.46 -1.72 117.98 123.59 2k1f s PHE 57 Ca -0.10 -0.61 0.00 0.00 -0.96 0.00 0.00 56.93 55.27 2k1f s PHE 57 Cb -0.13 -2.36 0.00 0.00 -0.34 0.00 0.00 43.02 40.20 2k1f s PHE 57 CO 0.00 -0.47 0.00 -3.47 -1.46 0.00 0.00 175.22 169.82 2k1f n ASP 58 N 4.98 -5.39 0.00 6.13 2.03 -1.26 -0.92 116.55 122.12 2k1f n ASP 58 Ca -0.14 0.23 0.00 0.00 0.52 0.00 0.00 54.79 55.40 2k1f n ASP 58 Cb 0.49 -4.63 0.00 0.00 -0.72 0.00 0.00 41.12 36.26 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 -0.70 1.03 3.66 0.27 0.00 -1.26 -5.05 105.19 103.14 2k1f n GLY 59 Ca -0.22 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.53 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 -0.35 2.04 0.90 1.61 -0.21 -0.10 -5.04 119.66 118.51 2k1f s GLN 60 Ca 0.00 -2.09 -0.12 0.00 0.02 0.00 0.00 55.36 53.17 2k1f s GLN 60 Cb 0.00 -1.70 0.13 0.00 1.00 0.00 0.00 33.01 32.44 2k1f s GLN 60 CO 0.00 -0.11 1.12 -1.25 -2.12 0.00 0.00 175.29 172.93 2k1f s PRO 61 N -3.77 1.23 0.02 2.91 0.04 -1.26 -0.40 135.00 133.76 2k1f s PRO 61 Ca 0.33 0.42 -0.04 0.00 0.04 0.00 0.00 61.00 61.75 2k1f s PRO 61 Cb 0.08 -1.84 -0.01 0.00 0.04 0.00 0.00 34.50 32.77 2k1f s PRO 61 CO 0.17 -2.16 0.07 -1.50 0.04 0.00 0.00 177.00 173.62 2k1f s ILE 62 N -3.19 0.11 -0.17 0.56 2.07 -1.26 -4.69 121.20 114.63 2k1f s ILE 62 Ca 0.63 -0.93 -0.20 0.00 -1.41 0.00 0.00 60.65 58.74 2k1f s ILE 62 Cb -0.15 -0.58 -0.03 0.00 0.13 0.00 0.00 42.46 41.82 2k1f s ILE 62 CO 0.54 -0.51 0.57 0.20 -1.91 0.00 0.00 174.94 173.83 2k1f s ASN 63 N -1.71 6.68 0.55 4.50 0.01 -1.26 -4.96 114.94 118.74 2k1f s ASN 63 Ca -0.11 0.82 0.31 0.00 -0.71 0.00 0.00 52.86 53.16 2k1f s ASN 63 Cb -0.06 -2.32 1.58 0.00 0.41 0.00 0.00 41.25 40.86 2k1f s ASN 63 CO -0.02 -0.17 2.10 1.05 -1.51 0.00 0.00 177.10 178.56 2k1f h GLU 64 N 7.23 0.00 0.05 -0.60 4.11 -2.01 -3.10 114.58 120.25 2k1f h GLU 64 Ca -0.35 0.00 -0.27 0.00 0.07 0.00 0.00 59.36 58.81 2k1f h GLU 64 Cb 1.16 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.38 2k1f h GLU 64 CO 0.76 0.09 -1.39 -0.97 0.07 0.00 0.00 179.01 177.57 2k1f h ASN 65 N 0.00 0.15 -4.33 3.06 -1.24 -1.96 -0.39 115.58 110.88 2k1f h ASN 65 Ca -0.00 -0.21 -0.50 0.00 0.71 0.00 0.00 56.30 56.30 2k1f h ASN 65 Cb 0.31 -0.05 0.10 0.00 0.73 0.00 0.00 38.32 39.41 2k1f h ASN 65 CO 0.01 1.17 0.36 -1.81 -1.29 0.00 0.00 177.43 175.87 2k1f s ASP 66 N -6.65 5.03 0.11 1.15 1.01 -1.17 -4.79 116.67 111.35 2k1f s ASP 66 Ca -0.04 1.44 0.02 0.00 0.71 0.00 0.00 52.55 54.68 2k1f s ASP 66 Cb 0.08 -2.26 -0.04 0.00 1.01 0.00 0.00 42.92 41.72 2k1f s ASP 66 CO 0.83 -1.64 0.23 0.42 0.21 0.00 0.00 175.17 175.22 2k1f s THR 67 N -3.12 5.22 -0.28 -1.27 -4.23 -1.26 -4.57 115.64 106.14 2k1f s THR 67 Ca 0.59 -0.61 0.28 0.00 -1.18 0.00 0.00 61.69 60.77 2k1f s THR 67 Cb -0.14 -3.62 0.31 0.00 1.34 0.00 0.00 72.50 70.39 2k1f s THR 67 CO 0.54 0.01 1.82 1.55 -0.54 0.00 0.00 174.62 178.00 2k1f h PRO 68 N 2.62 0.00 0.03 3.99 0.13 -1.96 -2.44 132.00 134.37 2k1f h PRO 68 Ca -0.47 0.00 -0.23 0.00 -0.87 0.00 0.00 66.00 64.43 2k1f h PRO 68 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 2k1f h PRO 68 CO 0.71 0.00 -0.99 1.15 -0.23 0.00 0.00 178.00 178.64 2k1f h THR 69 N 0.00 1.43 -0.45 1.56 2.02 -1.93 0.92 112.91 116.46 2k1f h THR 69 Ca 0.00 -2.58 -0.05 0.00 0.77 0.00 0.00 66.41 64.55 2k1f h THR 69 Cb 0.47 2.52 -0.02 0.00 -1.74 0.00 0.00 68.15 69.39 2k1f h THR 69 CO 0.00 0.76 0.07 0.28 0.37 0.00 0.00 175.52 177.00 2k1f h SER 70 N 0.19 0.71 -0.04 4.18 0.02 -1.89 -3.34 113.55 113.39 2k1f h SER 70 Ca -0.09 -0.26 -0.06 0.00 -0.84 0.00 0.00 61.79 60.55 2k1f h SER 70 Cb 1.65 -0.19 0.00 0.00 0.14 0.00 0.00 62.40 64.00 2k1f h SER 70 CO 0.17 0.80 -0.19 0.25 -1.14 0.00 0.00 176.83 176.71 2k1f h LEU 71 N 0.61 0.23 -2.85 5.07 5.85 -1.41 -3.50 115.31 119.32 2k1f h LEU 71 Ca 0.14 -0.67 -0.02 0.00 0.84 0.00 0.00 57.88 58.16 2k1f h LEU 71 Cb 0.39 -0.07 0.02 0.00 0.37 0.00 0.00 40.66 41.37 2k1f h LEU 71 CO 0.01 0.86 -0.07 -0.62 -0.34 0.00 0.00 178.44 178.28 2k1f n GLU 72 N -4.56 -0.42 -0.11 1.25 1.02 0.31 -5.02 120.64 113.11 2k1f n GLU 72 Ca -0.09 0.58 0.04 0.00 -0.02 0.00 0.00 57.16 57.67 2k1f n GLU 72 Cb 0.44 -2.60 0.09 0.00 -0.02 0.00 0.00 31.44 29.35 2k1f n GLU 72 CO 0.00 0.00 0.00 -1.33 1.18 0.00 0.00 177.13 176.98 2k1f n MET 73 N -1.45 2.85 0.00 3.49 2.81 -1.25 -5.09 117.12 118.48 2k1f n MET 73 Ca -0.01 -1.89 0.00 0.00 -1.81 0.00 0.00 57.70 53.99 2k1f n MET 73 Cb 0.51 -1.20 0.00 0.00 -0.71 0.00 0.00 33.22 31.82 2k1f n MET 73 CO 0.00 0.00 0.00 -1.91 1.51 0.00 0.00 175.97 175.57 2k1f n GLU 74 N -0.06 0.00 -3.68 0.03 2.13 -1.26 -4.71 120.64 113.09 2k1f n GLU 74 Ca 0.08 0.00 -0.12 0.00 0.66 0.00 0.00 57.16 57.78 2k1f n GLU 74 Cb 0.39 0.00 -0.09 0.00 0.27 0.00 0.00 31.44 32.01 2k1f n GLU 74 CO 0.00 0.00 0.00 -1.83 -0.41 0.00 0.00 177.13 174.89 2k1f s GLU 75 N 0.00 0.61 0.00 5.31 -1.05 -1.26 -4.93 118.70 117.37 2k1f s GLU 75 Ca 0.00 0.87 0.00 0.00 -0.15 0.00 0.00 54.97 55.69 2k1f s GLU 75 Cb 0.00 0.20 0.00 0.00 -0.44 0.00 0.00 34.13 33.89 2k1f s GLU 75 CO 0.00 -0.11 0.00 0.41 0.95 0.00 0.00 175.26 176.51 2k1f n GLY 76 N 3.43 0.41 3.56 -3.83 0.00 -1.25 -4.89 105.19 102.61 2k1f n GLY 76 Ca -0.17 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.45 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 -0.15 6.26 -0.07 1.61 1.11 0.13 -4.85 116.67 120.72 2k1f s ASP 77 Ca 0.00 -1.14 -0.24 0.00 0.18 0.00 0.00 52.55 51.36 2k1f s ASP 77 Cb 0.00 -2.57 -0.03 0.00 1.07 0.00 0.00 42.92 41.39 2k1f s ASP 77 CO 0.00 -1.72 0.73 0.42 1.18 0.00 0.00 175.17 175.77 2k1f s THR 78 N 5.77 5.03 -0.09 -1.27 -4.23 -1.26 -0.74 115.64 118.84 2k1f s THR 78 Ca 0.47 1.49 -0.05 0.00 -1.18 0.00 0.00 61.69 62.42 2k1f s THR 78 Cb -0.03 -4.06 0.04 0.00 1.34 0.00 0.00 72.50 69.79 2k1f s THR 78 CO -0.04 0.23 0.21 -0.51 -0.54 0.00 0.00 174.62 173.97 2k1f s ILE 79 N 0.92 -0.03 -0.05 2.99 2.07 -0.43 -4.64 121.20 122.02 2k1f s ILE 79 Ca 0.38 0.12 -0.06 0.00 -1.41 0.00 0.00 60.65 59.68 2k1f s ILE 79 Cb -0.18 -0.32 -0.04 0.00 0.13 0.00 0.00 42.46 42.05 2k1f s ILE 79 CO 0.18 0.05 0.20 -1.83 -1.91 0.00 0.00 174.94 171.63 2k1f s GLU 80 N 0.96 3.51 -0.19 3.50 -1.05 -0.70 -0.78 118.70 123.94 2k1f s GLU 80 Ca -0.07 -0.13 0.01 0.00 -0.15 0.00 0.00 54.97 54.63 2k1f s GLU 80 Cb -0.08 -3.14 0.04 0.00 -0.44 0.00 0.00 34.13 30.50 2k1f s GLU 80 CO -0.06 0.72 -0.13 0.08 0.95 0.00 0.00 175.26 176.82 2k1f s VAL 81 N -1.17 1.77 -0.72 1.83 1.01 0.71 -0.61 120.40 123.21 2k1f s VAL 81 Ca 0.22 -1.00 -0.19 0.00 0.00 0.00 0.00 61.98 61.01 2k1f s VAL 81 Cb -0.13 -1.76 0.11 0.00 0.00 0.00 0.00 36.38 34.60 2k1f s VAL 81 CO 0.11 0.27 0.89 -0.31 0.00 0.00 0.00 175.10 176.06 2k1f s TYR 82 N 1.36 3.03 -0.11 5.22 1.51 0.23 -1.52 117.35 127.06 2k1f s TYR 82 Ca 0.00 -1.08 -0.19 0.00 -1.01 0.00 0.00 57.07 54.79 2k1f s TYR 82 Cb -0.15 -4.13 -0.04 0.00 -0.11 0.00 0.00 41.96 37.52 2k1f s TYR 82 CO -0.09 -1.40 0.52 -1.14 -1.11 0.00 0.00 175.55 172.33 2k1f s GLN 83 N 2.76 4.35 0.06 -0.62 0.74 -1.26 -2.27 119.66 123.42 2k1f s GLN 83 Ca 0.20 0.53 0.28 0.00 0.05 0.00 0.00 55.36 56.42 2k1f s GLN 83 Cb -0.16 -3.45 1.07 0.00 1.10 0.00 0.00 33.01 31.57 2k1f s GLN 83 CO 0.01 0.12 1.85 0.00 -0.55 0.00 0.00 175.29 176.73 2k1f n GLN 84 N 3.77 0.08 -0.28 1.67 10.64 -1.26 -4.82 117.38 127.18 2k1f n GLN 84 Ca -0.06 0.06 0.03 0.00 -1.83 0.00 0.00 57.00 55.21 2k1f n GLN 84 Cb 0.51 -1.59 -0.02 0.00 -0.86 0.00 0.00 30.24 28.28 2k1f n GLN 84 CO 0.00 0.00 0.00 1.04 -1.83 0.00 0.00 177.06 176.27 2k1f n GLN 85 N -1.73 -0.64 -1.90 2.61 6.02 -1.26 -5.10 117.38 115.38 2k1f n GLN 85 Ca 0.06 0.52 -0.01 0.00 -0.01 0.00 0.00 57.00 57.56 2k1f n GLN 85 Cb 0.37 -0.75 -0.01 0.00 1.02 0.00 0.00 30.24 30.87 2k1f n GLN 85 CO 0.00 0.00 0.00 2.41 -1.01 0.00 0.00 177.06 178.46 2k1f n THR 86 N -2.54 -5.95 0.00 5.09 -1.04 -1.26 -5.03 114.28 103.54 2k1f n THR 86 Ca -0.02 0.80 0.00 0.00 -2.04 0.00 0.00 64.05 62.80 2k1f n THR 86 Cb 0.13 -4.80 0.00 0.00 -1.82 0.00 0.00 70.33 63.84 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 0.41 0.00 0.00 3.41 0.00 -1.26 -5.25 105.19 102.51 2k1f n GLY 87 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.95 2k1f n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93