#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 0.07 6.12 3.41 -1.26 -4.90 113.62 117.07 2k1f n SER 2 Ca 0.00 0.00 -0.18 0.00 -0.26 0.00 0.00 58.87 58.43 2k1f n SER 2 Cb 0.00 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 63.85 2k1f n SER 2 CO 0.00 0.00 0.00 0.44 -0.16 0.00 0.00 175.04 175.32 2k1f h ASP 3 N 0.00 0.74 -3.76 4.04 5.19 -2.12 -3.46 116.42 117.06 2k1f h ASP 3 Ca 0.00 -0.64 -0.49 0.00 -0.62 0.00 0.00 57.03 55.28 2k1f h ASP 3 Cb 0.00 -0.23 -0.03 0.00 0.18 0.00 0.00 39.33 39.25 2k1f h ASP 3 CO 0.00 1.45 0.14 -1.61 -3.12 0.00 0.00 179.24 176.10 2k1f s GLU 4 N -3.13 4.10 -1.25 3.56 2.02 -1.26 -5.00 118.70 117.73 2k1f s GLU 4 Ca -0.08 0.79 -0.19 0.00 0.02 0.00 0.00 54.97 55.51 2k1f s GLU 4 Cb 0.07 -2.48 0.05 0.00 0.10 0.00 0.00 34.13 31.87 2k1f s GLU 4 CO 0.91 0.17 1.74 0.15 0.02 0.00 0.00 175.26 178.25 2k1f s LYS 5 N -2.82 3.74 -1.05 1.61 -0.14 -1.26 -1.39 119.74 118.44 2k1f s LYS 5 Ca 0.53 -1.79 -0.23 0.00 -1.36 0.00 0.00 55.97 53.12 2k1f s LYS 5 Cb -0.11 -5.48 -0.05 0.00 -1.68 0.00 0.00 37.83 30.51 2k1f s LYS 5 CO 0.18 -2.49 1.90 0.15 -0.76 0.00 0.00 175.35 174.33 2k1f s LYS 6 N 4.62 2.67 0.00 1.68 -0.14 -1.26 -4.63 119.74 122.69 2k1f s LYS 6 Ca 0.55 -0.80 0.00 0.00 -1.36 0.00 0.00 55.97 54.36 2k1f s LYS 6 Cb 0.03 -5.18 0.00 0.00 -1.68 0.00 0.00 37.83 31.00 2k1f s LYS 6 CO 0.07 -3.50 0.00 0.41 -0.76 0.00 0.00 175.35 171.57 2k1f n GLY 7 N 6.34 -0.67 0.00 -3.33 0.00 -1.26 -4.74 105.19 101.53 2k1f n GLY 7 Ca 0.42 0.77 0.00 0.00 0.00 0.00 0.00 46.02 47.21 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 0.75 5.70 -0.02 0.00 -1.26 -5.16 105.19 105.20 2k1f n GLY 8 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.01 2k1f n GLY 8 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2k1f n GLU 9 N 0.00 0.00 -3.83 1.61 2.13 -1.26 -5.07 120.64 114.22 2k1f n GLU 9 Ca 0.00 0.00 -0.07 0.00 0.66 0.00 0.00 57.16 57.75 2k1f n GLU 9 Cb 0.00 0.00 0.00 0.00 0.27 0.00 0.00 31.44 31.71 2k1f n GLU 9 CO 0.00 0.00 0.00 -0.08 -0.41 0.00 0.00 177.13 176.64 2k1f s THR 10 N 0.00 0.00 -0.44 6.31 -1.32 -1.26 -5.01 115.64 113.92 2k1f s THR 10 Ca 0.00 -0.93 -0.04 0.00 -1.21 0.00 0.00 61.69 59.51 2k1f s THR 10 Cb 0.00 -2.48 0.01 0.00 -1.51 0.00 0.00 72.50 68.51 2k1f s THR 10 CO 0.00 0.00 0.08 1.21 -2.21 0.00 0.00 174.62 173.70 2k1f n GLU 11 N -0.52 -0.91 -5.03 7.08 4.07 -1.26 -4.92 120.64 119.14 2k1f n GLU 11 Ca -0.06 -0.11 -0.32 0.00 -0.06 0.00 0.00 57.16 56.61 2k1f n GLU 11 Cb 0.60 -0.73 -0.14 0.00 -0.06 0.00 0.00 31.44 31.10 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 -3.83 2.58 0.20 4.31 -3.43 -1.26 -3.33 115.29 110.52 2k1f s HIS 12 Ca 0.06 -0.28 0.00 0.00 -0.80 0.00 0.00 55.06 54.04 2k1f s HIS 12 Cb -0.03 -1.59 -0.04 0.00 -1.43 0.00 0.00 32.58 29.48 2k1f s HIS 12 CO 0.31 0.09 0.38 0.96 -2.00 0.00 0.00 174.74 174.47 2k1f s ILE 13 N -0.64 5.22 -0.36 -5.38 -4.36 -0.20 -4.91 121.20 110.57 2k1f s ILE 13 Ca 0.10 -0.44 -0.12 0.00 -0.26 0.00 0.00 60.65 59.92 2k1f s ILE 13 Cb -0.11 -3.74 0.00 0.00 1.25 0.00 0.00 42.46 39.86 2k1f s ILE 13 CO 0.00 -0.18 0.23 0.20 0.24 0.00 0.00 174.94 175.44 2k1f s ASN 14 N -3.23 5.91 -0.36 4.36 0.01 -1.26 -3.01 114.94 117.36 2k1f s ASN 14 Ca 0.38 -0.67 -0.18 0.00 -0.71 0.00 0.00 52.86 51.67 2k1f s ASN 14 Cb -0.11 -2.10 -0.00 0.00 0.41 0.00 0.00 41.25 39.45 2k1f s ASN 14 CO 0.29 -0.31 0.52 -0.76 -1.51 0.00 0.00 177.10 175.33 2k1f s LEU 15 N 1.66 4.37 -0.38 0.60 1.02 -0.28 -1.21 118.68 124.46 2k1f s LEU 15 Ca 0.05 -0.06 -0.13 0.00 0.02 0.00 0.00 54.13 54.01 2k1f s LEU 15 Cb -0.18 -2.59 0.01 0.00 0.02 0.00 0.00 46.19 43.45 2k1f s LEU 15 CO 0.09 -0.50 0.25 -0.54 0.02 0.00 0.00 176.35 175.67 2k1f s LYS 16 N 2.41 3.11 -0.40 1.70 -0.14 -0.15 -1.94 119.74 124.34 2k1f s LYS 16 Ca 0.19 -0.91 -0.09 0.00 -1.36 0.00 0.00 55.97 53.80 2k1f s LYS 16 Cb -0.15 -3.85 0.07 0.00 -1.68 0.00 0.00 37.83 32.21 2k1f s LYS 16 CO 0.14 -0.63 0.23 0.08 -0.76 0.00 0.00 175.35 174.40 2k1f s VAL 17 N 1.66 4.18 -0.51 3.17 1.01 -1.01 -0.99 120.40 127.90 2k1f s VAL 17 Ca 0.05 -1.31 -0.18 0.00 0.00 0.00 0.00 61.98 60.54 2k1f s VAL 17 Cb -0.18 -3.51 0.07 0.00 0.00 0.00 0.00 36.38 32.76 2k1f s VAL 17 CO 0.09 -0.43 0.57 -0.76 0.00 0.00 0.00 175.10 174.57 2k1f s LEU 18 N 1.43 5.25 -0.04 3.92 1.02 -0.15 -3.25 118.68 126.87 2k1f s LEU 18 Ca 0.02 -1.13 -0.25 0.00 0.02 0.00 0.00 54.13 52.79 2k1f s LEU 18 Cb -0.22 -2.35 -0.04 0.00 0.02 0.00 0.00 46.19 43.61 2k1f s LEU 18 CO 0.03 -0.85 0.78 -0.83 0.02 0.00 0.00 176.35 175.49 2k1f s GLY 19 N 2.83 2.71 0.14 -3.19 0.00 -1.21 -0.47 107.32 108.12 2k1f s GLY 19 Ca 0.11 0.25 -0.26 0.00 0.00 0.00 0.00 44.72 44.82 2k1f s GLY 19 CO 0.09 1.31 1.60 -1.61 0.00 0.00 0.00 173.10 174.49 2k1f h GLN 20 N 6.70 -0.38 -0.99 2.90 -0.00 -1.18 -2.60 115.11 119.56 2k1f h GLN 20 Ca -0.41 0.03 0.00 0.00 -0.00 0.00 0.00 58.65 58.26 2k1f h GLN 20 Cb 1.20 0.09 0.00 0.00 0.00 0.00 0.00 27.48 28.77 2k1f h GLN 20 CO 0.75 -0.26 0.00 -0.40 0.00 0.00 0.00 178.83 178.92 2k1f n ASP 21 N -5.42 1.61 0.00 -0.69 5.75 -1.26 -4.83 116.55 111.71 2k1f n ASP 21 Ca -0.03 -1.95 0.00 0.00 -0.01 0.00 0.00 54.79 52.81 2k1f n ASP 21 Cb 0.34 -0.49 0.00 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 0.18 -0.73 -4.57 -1.12 5.03 -0.98 -4.99 115.26 108.08 2k1f n ASN 22 Ca 0.00 0.00 -0.43 0.00 0.87 0.00 0.00 54.58 55.02 2k1f n ASN 22 Cb 0.32 -0.65 -0.03 0.00 -1.02 0.00 0.00 39.78 38.41 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 -3.05 3.15 -0.12 5.41 0.00 -1.26 -4.93 121.76 120.95 2k1f s ALA 23 Ca 0.00 -0.77 -0.01 0.00 0.00 0.00 0.00 51.96 51.17 2k1f s ALA 23 Cb 0.00 -3.82 -0.03 0.00 0.00 0.00 0.00 23.12 19.27 2k1f s ALA 23 CO 0.00 -2.30 -0.07 0.08 0.00 0.00 0.00 175.76 173.47 2k1f s VAL 24 N 4.26 3.64 0.19 0.00 1.01 -1.26 -3.31 120.40 124.93 2k1f s VAL 24 Ca 0.41 -0.47 0.02 0.00 0.00 0.00 0.00 61.98 61.94 2k1f s VAL 24 Cb -0.09 -2.55 -0.05 0.00 0.00 0.00 0.00 36.38 33.70 2k1f s VAL 24 CO 0.27 0.53 -0.00 0.68 0.00 0.00 0.00 175.10 176.58 2k1f s VAL 25 N -0.03 0.81 -0.11 2.92 -7.23 -1.20 -5.05 120.40 110.51 2k1f s VAL 25 Ca -0.00 -2.00 -0.07 0.00 -1.81 0.00 0.00 61.98 58.09 2k1f s VAL 25 Cb -0.13 -2.17 0.04 0.00 0.56 0.00 0.00 36.38 34.67 2k1f s VAL 25 CO 0.03 -0.44 0.28 -1.58 -0.31 0.00 0.00 175.10 173.08 2k1f s GLN 26 N -3.89 0.28 0.26 4.82 0.74 -1.26 -2.42 119.66 118.19 2k1f s GLN 26 Ca 0.25 0.51 0.08 0.00 0.05 0.00 0.00 55.36 56.25 2k1f s GLN 26 Cb 0.06 -0.00 -0.05 0.00 1.10 0.00 0.00 33.01 34.11 2k1f s GLN 26 CO 0.05 -0.12 -0.11 -0.06 -0.55 0.00 0.00 175.29 174.51 2k1f s PHE 27 N 0.86 1.97 0.01 1.67 0.08 -0.82 -4.98 117.98 116.77 2k1f s PHE 27 Ca -0.06 -0.58 0.06 0.00 0.12 0.00 0.00 56.93 56.46 2k1f s PHE 27 Cb -0.07 -1.02 -0.02 0.00 -0.57 0.00 0.00 43.02 41.35 2k1f s PHE 27 CO -0.06 0.40 -0.17 -1.59 -0.10 0.00 0.00 175.22 173.70 2k1f s LYS 28 N -3.66 1.28 -0.01 0.44 0.00 -1.26 -1.13 119.74 115.41 2k1f s LYS 28 Ca 0.28 -0.72 -0.08 0.00 0.00 0.00 0.00 55.97 55.45 2k1f s LYS 28 Cb 0.01 -1.29 0.01 0.00 0.00 0.00 0.00 37.83 36.55 2k1f s LYS 28 CO 0.11 0.34 0.16 -1.50 0.00 0.00 0.00 175.35 174.46 2k1f s ILE 29 N -0.59 0.07 0.26 3.79 2.07 -1.16 -4.98 121.20 120.67 2k1f s ILE 29 Ca 0.06 -0.58 -0.28 0.00 -1.41 0.00 0.00 60.65 58.44 2k1f s ILE 29 Cb -0.07 -0.43 -0.09 0.00 0.13 0.00 0.00 42.46 41.99 2k1f s ILE 29 CO 0.00 -0.32 0.92 -0.54 -1.91 0.00 0.00 174.94 173.10 2k1f s LYS 30 N -1.19 4.72 0.66 3.50 1.02 -1.26 -1.04 119.74 126.15 2k1f s LYS 30 Ca -0.13 1.39 0.36 0.00 0.02 0.00 0.00 55.97 57.61 2k1f s LYS 30 Cb -0.07 -3.09 1.97 0.00 -0.52 0.00 0.00 37.83 36.12 2k1f s LYS 30 CO 0.02 0.43 2.13 -0.22 -0.92 0.00 0.00 175.35 176.79 2k1f h LYS 31 N 3.79 0.00 0.00 1.68 1.63 -1.95 -2.41 116.57 119.31 2k1f h LYS 31 Ca -0.46 0.00 -0.02 0.00 -0.85 0.00 0.00 60.65 59.33 2k1f h LYS 31 Cb 1.20 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.82 2k1f h LYS 31 CO 0.67 0.00 -0.07 0.45 -3.45 0.00 0.00 179.45 177.04 2k1f h HIS 32 N 0.00 0.00 -3.36 1.91 3.86 -1.93 -3.43 115.15 112.20 2k1f h HIS 32 Ca 0.01 0.00 -0.60 0.00 -1.16 0.00 0.00 60.37 58.62 2k1f h HIS 32 Cb 0.38 0.00 -0.11 0.00 1.06 0.00 0.00 27.41 28.74 2k1f h HIS 32 CO 0.00 0.07 -0.37 0.99 0.86 0.00 0.00 177.93 179.49 2k1f s THR 33 N -3.21 5.32 0.82 2.45 2.01 -0.91 -5.09 115.64 117.03 2k1f s THR 33 Ca 0.06 0.44 -0.11 0.00 0.31 0.00 0.00 61.69 62.39 2k1f s THR 33 Cb 0.06 -3.59 0.09 0.00 0.01 0.00 0.00 72.50 69.06 2k1f s THR 33 CO 0.67 0.37 1.09 -2.16 -0.69 0.00 0.00 174.62 173.91 2k1f s PRO 34 N 0.67 1.85 0.18 4.92 0.04 -1.26 -4.88 135.00 136.52 2k1f s PRO 34 Ca 0.14 0.73 -0.10 0.00 0.04 0.00 0.00 61.00 61.81 2k1f s PRO 34 Cb -0.13 -1.88 0.07 0.00 0.04 0.00 0.00 34.50 32.60 2k1f s PRO 34 CO 0.03 -1.80 1.68 -0.07 0.04 0.00 0.00 177.00 176.88 2k1f h LEU 35 N -1.23 0.96 -0.77 -3.56 -0.00 -1.67 -2.96 115.31 106.08 2k1f h LEU 35 Ca -0.48 -0.25 0.20 0.00 -0.00 0.00 0.00 57.88 57.36 2k1f h LEU 35 Cb 1.27 -0.25 -0.14 0.00 -0.00 0.00 0.00 40.66 41.53 2k1f h LEU 35 CO 0.57 0.96 -0.01 -1.14 -0.00 0.00 0.00 178.44 178.82 2k1f n ARG 36 N -4.31 -0.06 -0.13 1.13 0.63 0.50 -0.99 116.66 113.43 2k1f n ARG 36 Ca 0.03 1.16 -0.08 0.00 -0.92 0.00 0.00 57.85 58.04 2k1f n ARG 36 Cb 0.26 -1.82 0.07 0.00 0.45 0.00 0.00 32.46 31.42 2k1f n ARG 36 CO 0.00 0.00 0.00 -0.22 -2.51 0.00 0.00 177.63 174.90 2k1f h LYS 37 N 0.00 0.87 -0.06 -0.14 1.63 -1.82 0.15 116.57 117.20 2k1f h LYS 37 Ca 0.45 -0.32 -0.05 0.00 -0.85 0.00 0.00 60.65 59.88 2k1f h LYS 37 Cb 0.91 -0.06 0.00 0.00 -0.60 0.00 0.00 32.23 32.49 2k1f h LYS 37 CO -0.73 0.96 -0.16 1.25 -3.45 0.00 0.00 179.45 177.32 2k1f h LEU 38 N 0.78 0.25 0.00 5.20 6.46 -1.49 -2.88 115.31 123.63 2k1f h LEU 38 Ca 0.12 -0.60 0.01 0.00 -0.12 0.00 0.00 57.88 57.29 2k1f h LEU 38 Cb 0.67 -0.07 -0.02 0.00 -0.73 0.00 0.00 40.66 40.51 2k1f h LEU 38 CO 0.05 0.80 -0.08 0.24 -0.62 0.00 0.00 178.44 178.83 2k1f h MET 39 N -0.30 -0.14 -0.41 1.25 2.86 -0.90 -0.38 114.93 116.91 2k1f h MET 39 Ca -0.00 0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.64 2k1f h MET 39 Cb 0.78 0.03 -0.02 0.00 0.06 0.00 0.00 31.60 32.45 2k1f h MET 39 CO 0.04 -0.10 0.25 -0.91 1.06 0.00 0.00 176.91 177.25 2k1f h ASN 40 N -0.15 0.49 -0.41 1.22 -0.26 -0.84 -1.84 115.58 113.79 2k1f h ASN 40 Ca 0.03 -0.05 -0.02 0.00 -0.56 0.00 0.00 56.30 55.70 2k1f h ASN 40 Cb 0.19 -0.12 -0.02 0.00 -1.06 0.00 0.00 38.32 37.31 2k1f h ASN 40 CO -0.09 0.40 0.17 0.00 -1.06 0.00 0.00 177.43 176.86 2k1f h ALA 41 N 1.11 0.53 -0.22 -0.83 0.00 -1.33 -1.29 119.26 117.22 2k1f h ALA 41 Ca 0.15 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 2k1f h ALA 41 Cb -0.01 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 2k1f h ALA 41 CO -0.03 0.11 0.07 1.88 0.00 0.00 0.00 179.25 181.29 2k1f h TYR 42 N 0.51 0.36 -0.50 0.00 0.05 -1.01 -0.61 116.97 115.76 2k1f h TYR 42 Ca 0.14 -0.04 -0.07 0.00 0.05 0.00 0.00 58.73 58.81 2k1f h TYR 42 Cb 0.16 -0.10 -0.02 0.00 1.01 0.00 0.00 36.73 37.78 2k1f h TYR 42 CO -0.00 0.42 0.04 0.00 -1.05 0.00 0.00 178.16 177.56 2k1f h ASP 44 N 0.73 -0.82 0.37 0.00 3.58 -1.26 -0.12 116.42 118.90 2k1f h ASP 44 Ca 0.15 0.08 -0.17 0.00 0.42 0.00 0.00 57.03 57.51 2k1f h ASP 44 Cb 0.47 0.29 -0.01 0.00 1.72 0.00 0.00 39.33 41.80 2k1f h ASP 44 CO 0.02 -0.41 -0.72 -0.09 -2.88 0.00 0.00 179.24 175.16 2k1f h ARG 45 N -0.58 0.30 0.03 0.28 9.65 -1.06 -3.22 114.38 119.77 2k1f h ARG 45 Ca 0.01 -0.24 -0.00 0.00 -1.10 0.00 0.00 59.98 58.64 2k1f h ARG 45 Cb 0.56 0.05 0.00 0.00 -1.39 0.00 0.00 29.97 29.19 2k1f h ARG 45 CO -0.11 0.89 -0.01 0.00 2.80 0.00 0.00 179.97 183.54 2k1f h ALA 46 N 1.04 -0.04 0.00 2.80 0.00 -1.15 -3.49 119.26 118.42 2k1f h ALA 46 Ca -0.02 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.65 2k1f h ALA 46 Cb 1.28 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.09 2k1f h ALA 46 CO 0.12 -0.28 0.00 0.41 0.00 0.00 0.00 179.25 179.49 2k1f n GLY 47 N 0.21 1.07 3.71 0.00 0.00 -0.07 -5.09 105.19 105.01 2k1f n GLY 47 Ca -0.08 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.52 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 4.34 -0.13 0.99 0.05 -1.12 -5.02 118.68 117.79 2k1f s LEU 48 Ca 0.00 1.59 -0.21 0.00 0.05 0.00 0.00 54.13 55.57 2k1f s LEU 48 Cb 0.00 -3.53 -0.03 0.00 -2.05 0.00 0.00 46.19 40.58 2k1f s LEU 48 CO 0.00 -0.28 0.60 -0.44 -0.55 0.00 0.00 176.35 175.68 2k1f s SER 49 N 1.01 6.78 0.34 1.48 0.01 -1.26 -4.60 113.70 117.46 2k1f s SER 49 Ca 0.50 0.93 0.04 0.00 1.31 0.00 0.00 55.95 58.73 2k1f s SER 49 Cb -0.20 -2.35 0.62 0.00 0.21 0.00 0.00 66.02 64.29 2k1f s SER 49 CO 0.25 -0.14 1.92 -0.03 0.41 0.00 0.00 173.24 175.65 2k1f h MET 50 N 7.04 0.62 0.00 12.44 4.05 -1.95 -3.14 114.93 134.00 2k1f h MET 50 Ca -0.37 -0.10 -0.02 0.00 -0.28 0.00 0.00 59.70 58.93 2k1f h MET 50 Cb 1.17 -0.11 -0.00 0.00 -0.80 0.00 0.00 31.60 31.86 2k1f h MET 50 CO 0.76 0.55 -0.08 1.96 0.23 0.00 0.00 176.91 180.33 2k1f h GLN 51 N 0.61 0.00 -0.01 0.39 4.20 -2.05 -2.19 115.11 116.08 2k1f h GLN 51 Ca 0.14 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.85 2k1f h GLN 51 Cb 0.19 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.97 2k1f h GLN 51 CO -0.01 0.08 -0.07 1.33 -0.67 0.00 0.00 178.83 179.50 2k1f n VAL 52 N -4.31 0.00 -3.94 -0.54 0.24 -1.19 -4.76 118.33 103.84 2k1f n VAL 52 Ca -0.03 -0.09 -0.35 0.00 -2.04 0.00 0.00 64.34 61.83 2k1f n VAL 52 Cb 0.16 -0.05 -0.13 0.00 -1.47 0.00 0.00 33.84 32.35 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 -2.28 3.83 -0.27 3.34 1.01 -0.82 -3.62 120.40 121.60 2k1f s VAL 53 Ca 0.35 -0.34 -0.06 0.00 0.00 0.00 0.00 61.98 61.93 2k1f s VAL 53 Cb 0.21 -2.75 0.00 0.00 0.00 0.00 0.00 36.38 33.84 2k1f s VAL 53 CO 0.42 0.40 0.04 -0.60 0.00 0.00 0.00 175.10 175.37 2k1f s ARG 54 N 1.33 3.21 -0.06 2.72 3.52 -0.03 -4.98 118.95 124.65 2k1f s ARG 54 Ca 0.04 -0.77 0.04 0.00 -0.13 0.00 0.00 55.73 54.91 2k1f s ARG 54 Cb -0.15 -3.26 0.00 0.00 -1.56 0.00 0.00 34.95 29.99 2k1f s ARG 54 CO 0.01 -0.35 -0.17 -0.59 -0.81 0.00 0.00 175.30 173.38 2k1f s PHE 55 N 1.50 1.81 0.04 5.12 -0.71 -1.26 -0.39 117.98 124.09 2k1f s PHE 55 Ca 0.04 -0.62 0.02 0.00 -1.04 0.00 0.00 56.93 55.32 2k1f s PHE 55 Cb -0.16 -1.25 -0.02 0.00 -1.21 0.00 0.00 43.02 40.38 2k1f s PHE 55 CO 0.01 -0.26 -0.08 1.03 -1.34 0.00 0.00 175.22 174.58 2k1f s ARG 56 N 0.31 0.54 -0.17 1.99 0.52 -0.40 -4.19 118.95 117.55 2k1f s ARG 56 Ca -0.11 -0.69 0.01 0.00 -0.52 0.00 0.00 55.73 54.43 2k1f s ARG 56 Cb -0.14 -0.36 0.02 0.00 0.52 0.00 0.00 34.95 34.98 2k1f s ARG 56 CO 0.04 0.07 -0.19 0.12 0.02 0.00 0.00 175.30 175.36 2k1f s PHE 57 N -1.17 2.67 -1.50 -0.53 2.19 0.69 -0.48 117.98 119.84 2k1f s PHE 57 Ca -0.07 -1.55 -0.13 0.00 0.33 0.00 0.00 56.93 55.51 2k1f s PHE 57 Cb -0.09 -1.86 0.07 0.00 -1.31 0.00 0.00 43.02 39.84 2k1f s PHE 57 CO 0.00 -0.77 1.01 -3.47 1.83 0.00 0.00 175.22 173.83 2k1f n ASP 58 N 4.59 -5.16 0.00 6.13 2.03 -1.26 -1.91 116.55 120.98 2k1f n ASP 58 Ca -0.20 -0.72 0.00 0.00 0.52 0.00 0.00 54.79 54.39 2k1f n ASP 58 Cb 0.50 -4.10 0.00 0.00 -0.72 0.00 0.00 41.12 36.80 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 -1.74 1.75 3.36 0.27 0.00 -1.26 -5.04 105.19 102.53 2k1f n GLY 59 Ca 0.04 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.32 1.36 0.55 1.61 -0.21 -0.80 -5.09 119.66 116.76 2k1f s GLN 60 Ca 0.00 -1.51 -0.19 0.00 0.02 0.00 0.00 55.36 53.68 2k1f s GLN 60 Cb 0.00 -1.36 -0.05 0.00 1.00 0.00 0.00 33.01 32.60 2k1f s GLN 60 CO 0.00 0.26 1.12 -1.25 -2.12 0.00 0.00 175.29 173.30 2k1f s PRO 61 N -3.12 3.33 -0.06 2.91 0.04 -1.26 -0.23 135.00 136.61 2k1f s PRO 61 Ca 0.20 1.56 0.05 0.00 0.04 0.00 0.00 61.00 62.84 2k1f s PRO 61 Cb -0.04 -2.01 -0.02 0.00 0.04 0.00 0.00 34.50 32.47 2k1f s PRO 61 CO 0.08 -0.86 -0.20 -1.50 0.04 0.00 0.00 177.00 174.57 2k1f s ILE 62 N -1.87 2.54 -0.27 0.56 2.07 -1.26 -4.76 121.20 118.21 2k1f s ILE 62 Ca 0.71 -0.90 -0.12 0.00 -1.41 0.00 0.00 60.65 58.93 2k1f s ILE 62 Cb -0.23 -1.96 -0.05 0.00 0.13 0.00 0.00 42.46 40.35 2k1f s ILE 62 CO 0.28 0.57 0.25 0.20 -1.91 0.00 0.00 174.94 174.33 2k1f s ASN 63 N -0.36 6.11 0.46 4.50 0.01 -1.26 -5.00 114.94 119.40 2k1f s ASN 63 Ca 0.03 0.11 0.25 0.00 -0.71 0.00 0.00 52.86 52.54 2k1f s ASN 63 Cb -0.12 -2.15 1.07 0.00 0.41 0.00 0.00 41.25 40.46 2k1f s ASN 63 CO 0.02 -0.08 1.89 1.05 -1.51 0.00 0.00 177.10 178.48 2k1f h GLU 64 N 8.19 0.00 0.00 -0.60 4.11 -1.99 -3.33 114.58 120.95 2k1f h GLU 64 Ca -0.34 0.00 -0.17 0.00 0.07 0.00 0.00 59.36 58.92 2k1f h GLU 64 Cb 1.18 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.40 2k1f h GLU 64 CO 0.59 0.20 -0.81 -0.97 0.07 0.00 0.00 179.01 178.10 2k1f h ASN 65 N 0.00 0.00 -3.11 3.06 -1.24 -1.95 0.15 115.58 112.48 2k1f h ASN 65 Ca -0.00 0.00 -0.46 0.00 0.71 0.00 0.00 56.30 56.55 2k1f h ASN 65 Cb 0.63 0.00 0.11 0.00 0.73 0.00 0.00 38.32 39.80 2k1f h ASN 65 CO 0.03 0.81 0.24 -0.62 -1.29 0.00 0.00 177.43 176.60 2k1f s ASP 66 N -6.72 4.00 0.07 1.15 2.15 -1.25 -4.72 116.67 111.34 2k1f s ASP 66 Ca 0.00 0.01 -0.02 0.00 0.43 0.00 0.00 52.55 52.98 2k1f s ASP 66 Cb 0.11 -0.32 -0.04 0.00 -0.30 0.00 0.00 42.92 42.36 2k1f s ASP 66 CO 0.79 -2.12 0.25 0.42 -0.17 0.00 0.00 175.17 174.33 2k1f s THR 67 N -3.43 5.34 -2.00 1.71 -4.23 -1.26 -3.99 115.64 107.78 2k1f s THR 67 Ca 0.68 -0.24 0.24 0.00 -1.18 0.00 0.00 61.69 61.18 2k1f s THR 67 Cb -0.06 -3.62 0.67 0.00 1.34 0.00 0.00 72.50 70.84 2k1f s THR 67 CO 0.47 0.15 1.83 -0.81 -0.54 0.00 0.00 174.62 175.73 2k1f n PRO 68 N 0.37 0.88 0.07 3.99 -0.04 -1.26 -2.87 135.00 136.13 2k1f n PRO 68 Ca -0.05 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.29 2k1f n PRO 68 Cb 0.51 -1.42 -0.13 0.00 -0.04 0.00 0.00 33.50 32.42 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 1.50 -0.25 0.52 1.35 -1.91 -3.04 112.91 111.08 2k1f h THR 69 Ca 0.00 -3.16 -0.15 0.00 -0.55 0.00 0.00 66.41 62.55 2k1f h THR 69 Cb 0.00 2.84 0.00 0.00 -1.73 0.00 0.00 68.15 69.26 2k1f h THR 69 CO 0.00 0.89 -0.44 0.28 -0.25 0.00 0.00 175.52 176.00 2k1f h SER 70 N 0.04 0.82 0.72 5.36 0.02 -1.95 -3.13 113.55 115.43 2k1f h SER 70 Ca -0.11 -0.53 0.00 0.00 -0.84 0.00 0.00 61.79 60.31 2k1f h SER 70 Cb 1.90 -0.23 0.00 0.00 0.14 0.00 0.00 62.40 64.20 2k1f h SER 70 CO 0.16 1.19 0.00 0.18 -1.14 0.00 0.00 176.83 177.22 2k1f n LEU 71 N -4.15 0.44 -3.03 5.07 4.77 -1.23 -4.95 117.00 113.91 2k1f n LEU 71 Ca -0.05 0.60 -0.13 0.00 -0.03 0.00 0.00 56.01 56.40 2k1f n LEU 71 Cb 0.56 -0.53 0.00 0.00 -2.33 0.00 0.00 43.42 41.12 2k1f n LEU 71 CO 0.47 -0.41 -0.13 -0.62 -1.33 0.00 0.00 177.39 175.38 2k1f n GLU 72 N -1.97 -0.76 -3.50 3.23 1.02 -1.16 -5.01 120.64 112.49 2k1f n GLU 72 Ca 0.03 0.39 -0.31 0.00 -0.02 0.00 0.00 57.16 57.25 2k1f n GLU 72 Cb 0.23 -1.05 -0.05 0.00 -0.02 0.00 0.00 31.44 30.55 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 -3.19 3.69 0.00 3.49 1.75 -1.16 -5.07 119.30 118.80 2k1f s MET 73 Ca 0.02 0.07 0.00 0.00 -1.25 0.00 0.00 55.69 54.53 2k1f s MET 73 Cb -0.00 -2.72 0.00 0.00 2.84 0.00 0.00 34.83 34.95 2k1f s MET 73 CO 0.43 0.35 0.00 -0.85 -0.65 0.00 0.00 175.02 174.30 2k1f n GLU 74 N -0.27 0.00 -3.86 4.11 0.28 -1.26 -4.93 120.64 114.72 2k1f n GLU 74 Ca -0.01 0.00 -0.12 0.00 -0.16 0.00 0.00 57.16 56.87 2k1f n GLU 74 Cb 0.53 0.00 -0.14 0.00 1.43 0.00 0.00 31.44 33.26 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 0.18 0.04 0.00 3.44 4.04 -1.26 -4.95 118.70 120.19 2k1f s GLU 75 Ca 0.00 0.04 0.00 0.00 0.04 0.00 0.00 54.97 55.05 2k1f s GLU 75 Cb 0.00 0.02 0.00 0.00 0.02 0.00 0.00 34.13 34.17 2k1f s GLU 75 CO 0.00 -0.00 0.00 0.41 -1.84 0.00 0.00 175.26 173.83 2k1f n GLY 76 N 3.06 -0.09 3.42 -3.83 0.00 -1.25 -4.96 105.19 101.54 2k1f n GLY 76 Ca -0.12 -0.35 -0.45 0.00 0.00 0.00 0.00 46.02 45.10 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 0.00 6.91 -0.36 1.61 1.11 -0.35 -4.95 116.67 120.64 2k1f s ASP 77 Ca 0.00 -2.71 -0.23 0.00 0.18 0.00 0.00 52.55 49.79 2k1f s ASP 77 Cb 0.00 -2.34 0.01 0.00 1.07 0.00 0.00 42.92 41.66 2k1f s ASP 77 CO 0.00 -0.76 0.80 0.42 1.18 0.00 0.00 175.17 176.81 2k1f s THR 78 N 1.33 4.72 -0.06 -1.27 -4.23 -1.26 -0.97 115.64 113.89 2k1f s THR 78 Ca 0.34 0.95 0.06 0.00 -1.18 0.00 0.00 61.69 61.85 2k1f s THR 78 Cb -0.06 -4.22 -0.01 0.00 1.34 0.00 0.00 72.50 69.56 2k1f s THR 78 CO -0.06 -0.42 -0.24 -0.51 -0.54 0.00 0.00 174.62 172.84 2k1f s ILE 79 N 3.12 2.11 0.09 2.99 2.07 -0.16 -4.22 121.20 127.21 2k1f s ILE 79 Ca 0.32 -1.04 -0.22 0.00 -1.41 0.00 0.00 60.65 58.30 2k1f s ILE 79 Cb -0.13 -1.77 -0.07 0.00 0.13 0.00 0.00 42.46 40.62 2k1f s ILE 79 CO 0.17 0.57 0.66 -1.83 -1.91 0.00 0.00 174.94 172.59 2k1f s GLU 80 N -0.10 4.36 -0.13 3.50 -1.05 0.36 -0.97 118.70 124.67 2k1f s GLU 80 Ca -0.05 0.90 0.01 0.00 -0.15 0.00 0.00 54.97 55.68 2k1f s GLU 80 Cb -0.14 -3.27 0.02 0.00 -0.44 0.00 0.00 34.13 30.30 2k1f s GLU 80 CO 0.04 0.56 -0.14 0.08 0.95 0.00 0.00 175.26 176.75 2k1f s VAL 81 N -0.93 1.49 -0.38 1.83 1.01 0.37 -1.28 120.40 122.51 2k1f s VAL 81 Ca 0.32 -0.61 -0.10 0.00 0.00 0.00 0.00 61.98 61.60 2k1f s VAL 81 Cb -0.21 -1.39 0.04 0.00 0.00 0.00 0.00 36.38 34.83 2k1f s VAL 81 CO 0.22 0.44 0.20 -0.47 0.00 0.00 0.00 175.10 175.49 2k1f s TYR 82 N 1.28 3.27 0.21 5.22 6.14 0.48 -0.61 117.35 133.33 2k1f s TYR 82 Ca -0.00 -1.20 -0.04 0.00 0.64 0.00 0.00 57.07 56.46 2k1f s TYR 82 Cb -0.14 -2.53 -0.05 0.00 0.42 0.00 0.00 41.96 39.66 2k1f s TYR 82 CO -0.06 -0.72 0.45 -0.65 0.64 0.00 0.00 175.55 175.21 2k1f s GLN 83 N 1.49 3.61 0.36 4.97 -0.21 -1.26 -0.85 119.66 127.77 2k1f s GLN 83 Ca 0.01 -0.09 -0.26 0.00 0.02 0.00 0.00 55.36 55.04 2k1f s GLN 83 Cb -0.20 -2.77 -0.09 0.00 1.00 0.00 0.00 33.01 30.95 2k1f s GLN 83 CO 0.05 0.36 1.03 1.14 -2.12 0.00 0.00 175.29 175.75 2k1f s GLN 84 N -3.10 4.37 -0.21 2.91 -2.07 -1.24 -4.82 119.66 115.51 2k1f s GLN 84 Ca 0.42 1.53 -0.29 0.00 -1.82 0.00 0.00 55.36 55.19 2k1f s GLN 84 Cb -0.11 -2.74 -0.04 0.00 -1.09 0.00 0.00 33.01 29.03 2k1f s GLN 84 CO 0.27 0.04 1.78 -0.65 -1.32 0.00 0.00 175.29 175.40 2k1f s GLN 85 N -2.16 3.66 -0.22 9.60 -0.21 -1.26 -4.85 119.66 124.22 2k1f s GLN 85 Ca 0.53 1.79 -0.12 0.00 0.02 0.00 0.00 55.36 57.58 2k1f s GLN 85 Cb -0.23 -4.13 -0.09 0.00 1.00 0.00 0.00 33.01 29.56 2k1f s GLN 85 CO 0.29 -1.46 -0.30 2.41 -2.12 0.00 0.00 175.29 174.11 2k1f n THR 86 N 6.67 1.32 0.00 -0.19 -1.04 -1.26 -5.05 114.28 114.73 2k1f n THR 86 Ca 0.21 -0.25 0.00 0.00 -2.04 0.00 0.00 64.05 61.97 2k1f n THR 86 Cb 0.45 -1.89 0.00 0.00 -1.82 0.00 0.00 70.33 67.07 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 1.56 -0.07 0.00 3.41 0.00 -1.26 -5.36 105.19 103.47 2k1f n GLY 87 Ca -0.41 0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.92 2k1f n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93