#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 0.04 0.03 6.12 4.64 -2.03 -0.22 113.55 122.13 2k1f h SER 2 Ca 0.00 0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.35 2k1f h SER 2 Cb 0.00 0.03 0.00 0.00 -0.31 0.00 0.00 62.40 62.12 2k1f h SER 2 CO 0.00 0.05 0.00 -0.67 -0.87 0.00 0.00 176.83 175.34 2k1f n ASP 3 N -5.06 0.00 0.00 4.97 2.03 -1.26 -3.82 116.55 113.41 2k1f n ASP 3 Ca -0.02 -0.43 0.00 0.00 0.52 0.00 0.00 54.79 54.86 2k1f n ASP 3 Cb 0.08 -0.03 0.00 0.00 -0.72 0.00 0.00 41.12 40.46 2k1f n ASP 3 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 2k1f n GLU 4 N -1.03 0.00 -2.87 -0.67 1.02 -1.02 -5.10 120.64 110.98 2k1f n GLU 4 Ca 0.11 0.00 -0.08 0.00 -0.02 0.00 0.00 57.16 57.17 2k1f n GLU 4 Cb 0.06 -0.51 0.04 0.00 -0.02 0.00 0.00 31.44 31.00 2k1f n GLU 4 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 2k1f n LYS 5 N -2.42 -1.57 -3.19 3.49 5.02 -0.12 -4.96 118.16 114.41 2k1f n LYS 5 Ca 0.00 0.91 -0.33 0.00 -2.02 0.00 0.00 58.31 56.87 2k1f n LYS 5 Cb 0.27 -5.00 -0.04 0.00 -0.02 0.00 0.00 35.03 30.25 2k1f n LYS 5 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 2k1f n LYS 6 N -2.47 3.44 -2.73 1.97 5.02 -1.26 -4.83 118.16 117.29 2k1f n LYS 6 Ca -0.04 -4.66 -0.02 0.00 -2.02 0.00 0.00 58.31 51.58 2k1f n LYS 6 Cb 0.56 -2.36 0.02 0.00 -0.02 0.00 0.00 35.03 33.24 2k1f n LYS 6 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 2k1f s GLY 7 N -2.28 -1.71 0.00 0.72 0.00 -1.26 -4.96 107.32 97.83 2k1f s GLY 7 Ca 0.38 0.56 0.00 0.00 0.00 0.00 0.00 44.72 45.65 2k1f s GLY 7 CO 0.01 4.18 0.00 0.61 0.00 0.00 0.00 173.10 177.90 2k1f n GLY 8 N 2.97 2.38 0.17 0.20 0.00 -1.26 -5.17 105.19 104.47 2k1f n GLY 8 Ca 0.11 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.53 0.00 0.00 1.61 2.13 -1.26 -5.11 120.64 117.48 2k1f n GLU 9 Ca 0.00 0.17 0.00 0.00 0.66 0.00 0.00 57.16 57.99 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 2.41 -0.41 0.00 0.00 177.13 179.13 2k1f n THR 10 N 0.81 0.00 -2.58 6.31 -1.04 -1.26 -4.84 114.28 111.68 2k1f n THR 10 Ca 0.00 0.06 -0.41 0.00 -2.04 0.00 0.00 64.05 61.65 2k1f n THR 10 Cb 0.00 -0.75 -0.03 0.00 -1.82 0.00 0.00 70.33 67.73 2k1f n THR 10 CO 0.00 0.00 0.00 -0.70 -0.64 0.00 0.00 175.07 173.73 2k1f s GLU 11 N -0.11 3.42 0.07 -2.82 2.56 -1.26 -4.94 118.70 115.62 2k1f s GLU 11 Ca 0.00 -0.79 -0.01 0.00 0.00 0.00 0.00 54.97 54.17 2k1f s GLU 11 Cb 0.00 -4.85 -0.04 0.00 2.00 0.00 0.00 34.13 31.24 2k1f s GLU 11 CO 0.00 -2.16 -0.00 -3.38 -0.56 0.00 0.00 175.26 169.16 2k1f s HIS 12 N 5.18 0.59 0.15 5.30 -3.43 -1.26 -3.82 115.29 118.01 2k1f s HIS 12 Ca 0.41 -1.10 0.11 0.00 -0.80 0.00 0.00 55.06 53.68 2k1f s HIS 12 Cb -0.04 -0.40 -0.04 0.00 -1.43 0.00 0.00 32.58 30.67 2k1f s HIS 12 CO 0.00 -0.42 -0.25 0.96 -2.00 0.00 0.00 174.74 173.04 2k1f s ILE 13 N -3.95 2.22 -0.06 -5.38 -4.36 0.36 -4.93 121.20 105.11 2k1f s ILE 13 Ca 0.11 -1.86 -0.04 0.00 -0.26 0.00 0.00 60.65 58.61 2k1f s ILE 13 Cb 0.08 -2.00 -0.04 0.00 1.25 0.00 0.00 42.46 41.75 2k1f s ILE 13 CO -0.07 -0.03 0.12 0.20 0.24 0.00 0.00 174.94 175.40 2k1f s ASN 14 N -2.32 6.06 -0.09 4.36 0.01 -1.26 -1.62 114.94 120.09 2k1f s ASN 14 Ca 0.16 0.31 0.02 0.00 -0.71 0.00 0.00 52.86 52.65 2k1f s ASN 14 Cb -0.09 -1.87 -0.02 0.00 0.41 0.00 0.00 41.25 39.69 2k1f s ASN 14 CO 0.07 0.33 -0.16 -0.76 -1.51 0.00 0.00 177.10 175.07 2k1f s LEU 15 N -1.44 2.56 -0.23 0.60 1.02 -0.09 -2.38 118.68 118.71 2k1f s LEU 15 Ca 0.20 -0.34 -0.06 0.00 0.02 0.00 0.00 54.13 53.95 2k1f s LEU 15 Cb -0.12 -1.53 -0.02 0.00 0.02 0.00 0.00 46.19 44.53 2k1f s LEU 15 CO 0.10 0.24 0.02 -0.54 0.02 0.00 0.00 176.35 176.19 2k1f s LYS 16 N -0.08 3.56 -0.26 1.70 -0.14 -0.34 -0.77 119.74 123.41 2k1f s LYS 16 Ca -0.03 -0.53 -0.05 0.00 -1.36 0.00 0.00 55.97 54.00 2k1f s LYS 16 Cb -0.14 -3.19 0.01 0.00 -1.68 0.00 0.00 37.83 32.83 2k1f s LYS 16 CO 0.04 -0.16 0.02 0.08 -0.76 0.00 0.00 175.35 174.57 2k1f s VAL 17 N 1.47 3.59 -0.27 3.17 1.01 0.16 -3.29 120.40 126.25 2k1f s VAL 17 Ca 0.05 -0.69 -0.08 0.00 0.00 0.00 0.00 61.98 61.26 2k1f s VAL 17 Cb -0.15 -2.78 -0.02 0.00 0.00 0.00 0.00 36.38 33.43 2k1f s VAL 17 CO 0.01 0.21 0.11 -0.76 0.00 0.00 0.00 175.10 174.67 2k1f s LEU 18 N 1.46 3.72 0.35 3.92 1.02 -0.60 -1.78 118.68 126.76 2k1f s LEU 18 Ca 0.03 -0.29 -0.26 0.00 0.02 0.00 0.00 54.13 53.63 2k1f s LEU 18 Cb -0.16 -1.97 -0.09 0.00 0.02 0.00 0.00 46.19 43.99 2k1f s LEU 18 CO -0.00 -0.09 1.01 -0.83 0.02 0.00 0.00 176.35 176.46 2k1f s GLY 19 N 1.63 2.82 0.33 -3.19 0.00 0.49 -0.48 107.32 108.93 2k1f s GLY 19 Ca 0.06 0.66 0.08 0.00 0.00 0.00 0.00 44.72 45.51 2k1f s GLY 19 CO 0.05 1.12 1.82 -1.61 0.00 0.00 0.00 173.10 174.49 2k1f h GLN 20 N 3.02 0.71 0.00 2.90 -0.00 -1.52 -3.36 115.11 116.86 2k1f h GLN 20 Ca -0.47 -0.04 0.00 0.00 -0.00 0.00 0.00 58.65 58.13 2k1f h GLN 20 Cb 1.20 -0.16 0.00 0.00 0.00 0.00 0.00 27.48 28.52 2k1f h GLN 20 CO 0.64 0.47 0.00 -0.40 0.00 0.00 0.00 178.83 179.54 2k1f n ASP 21 N -4.64 0.00 0.00 -0.69 5.75 -1.26 -4.99 116.55 110.72 2k1f n ASP 21 Ca 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.98 2k1f n ASP 21 Cb 0.53 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.62 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 0.00 0.00 -4.68 -1.12 5.03 -1.26 -5.12 115.26 108.11 2k1f n ASN 22 Ca 0.00 -0.35 -0.42 0.00 0.87 0.00 0.00 54.58 54.67 2k1f n ASN 22 Cb 0.00 0.00 -0.03 0.00 -1.02 0.00 0.00 39.78 38.73 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 0.00 3.44 -0.06 5.41 0.00 -1.26 -4.94 121.76 124.36 2k1f s ALA 23 Ca 0.00 0.31 0.04 0.00 0.00 0.00 0.00 51.96 52.31 2k1f s ALA 23 Cb 0.00 -3.42 0.00 0.00 0.00 0.00 0.00 23.12 19.71 2k1f s ALA 23 CO 0.00 -0.65 -0.16 0.08 0.00 0.00 0.00 175.76 175.03 2k1f s VAL 24 N 2.13 1.38 0.23 0.00 1.01 -1.26 -0.38 120.40 123.51 2k1f s VAL 24 Ca 0.47 -0.66 0.02 0.00 0.00 0.00 0.00 61.98 61.81 2k1f s VAL 24 Cb -0.18 -1.21 -0.05 0.00 0.00 0.00 0.00 36.38 34.95 2k1f s VAL 24 CO 0.16 0.40 0.04 0.68 0.00 0.00 0.00 175.10 176.39 2k1f s VAL 25 N 0.27 0.73 -0.03 2.92 -7.23 -0.74 -5.01 120.40 111.32 2k1f s VAL 25 Ca -0.09 -2.00 -0.02 0.00 -1.81 0.00 0.00 61.98 58.06 2k1f s VAL 25 Cb -0.13 -2.43 0.02 0.00 0.56 0.00 0.00 36.38 34.39 2k1f s VAL 25 CO 0.03 -0.21 0.06 0.00 -0.31 0.00 0.00 175.10 174.67 2k1f s GLN 26 N -3.95 0.04 0.43 4.82 -2.07 -1.26 -0.66 119.66 117.01 2k1f s GLN 26 Ca 0.32 0.14 0.05 0.00 -1.82 0.00 0.00 55.36 54.05 2k1f s GLN 26 Cb 0.07 -0.06 -0.06 0.00 -1.09 0.00 0.00 33.01 31.87 2k1f s GLN 26 CO 0.10 -0.06 0.01 -0.06 -1.32 0.00 0.00 175.29 173.96 2k1f s PHE 27 N 0.42 2.33 -0.02 9.60 0.08 0.05 -4.95 117.98 125.48 2k1f s PHE 27 Ca -0.03 -0.76 0.01 0.00 0.12 0.00 0.00 56.93 56.27 2k1f s PHE 27 Cb -0.05 -1.70 0.02 0.00 -0.57 0.00 0.00 43.02 40.72 2k1f s PHE 27 CO -0.01 0.36 -0.03 0.21 -0.10 0.00 0.00 175.22 175.65 2k1f s LYS 28 N -3.76 0.46 0.07 0.44 2.20 -1.26 -0.92 119.74 116.97 2k1f s LYS 28 Ca 0.29 -0.05 -0.15 0.00 -0.36 0.00 0.00 55.97 55.70 2k1f s LYS 28 Cb 0.08 -0.53 0.02 0.00 -1.51 0.00 0.00 37.83 35.90 2k1f s LYS 28 CO 0.15 -0.05 0.34 -1.50 -0.36 0.00 0.00 175.35 173.93 2k1f s ILE 29 N 0.62 0.08 0.46 5.43 2.07 -0.64 -4.99 121.20 124.23 2k1f s ILE 29 Ca -0.07 -0.66 -0.22 0.00 -1.41 0.00 0.00 60.65 58.28 2k1f s ILE 29 Cb -0.10 -1.04 -0.08 0.00 0.13 0.00 0.00 42.46 41.37 2k1f s ILE 29 CO -0.01 -0.37 1.12 -0.54 -1.91 0.00 0.00 174.94 173.23 2k1f s LYS 30 N -2.99 3.83 0.54 3.50 1.02 -1.26 -0.49 119.74 123.88 2k1f s LYS 30 Ca -0.02 1.64 0.32 0.00 0.02 0.00 0.00 55.97 57.93 2k1f s LYS 30 Cb 0.01 -2.36 1.40 0.00 -0.52 0.00 0.00 37.83 36.35 2k1f s LYS 30 CO -0.06 -0.46 2.01 1.57 -0.92 0.00 0.00 175.35 177.48 2k1f h LYS 31 N 2.02 0.00 0.00 1.68 2.10 -1.92 -3.13 116.57 117.32 2k1f h LYS 31 Ca -0.49 0.00 -0.21 0.00 -2.00 0.00 0.00 60.65 57.94 2k1f h LYS 31 Cb 1.24 0.00 0.02 0.00 -0.90 0.00 0.00 32.23 32.58 2k1f h LYS 31 CO 0.60 0.07 -0.84 0.45 -2.00 0.00 0.00 179.45 177.73 2k1f h HIS 32 N 0.00 0.84 -3.91 0.07 3.86 -1.93 -2.57 115.15 111.51 2k1f h HIS 32 Ca -0.00 -0.46 -0.48 0.00 -1.16 0.00 0.00 60.37 58.27 2k1f h HIS 32 Cb 0.48 -0.09 0.01 0.00 1.06 0.00 0.00 27.41 28.87 2k1f h HIS 32 CO 0.00 1.29 0.41 0.95 0.86 0.00 0.00 177.93 181.43 2k1f s THR 33 N -3.25 3.80 0.76 2.45 -4.23 -1.19 -4.83 115.64 109.16 2k1f s THR 33 Ca -0.11 1.48 -0.11 0.00 -1.18 0.00 0.00 61.69 61.77 2k1f s THR 33 Cb 0.05 -3.82 0.05 0.00 1.34 0.00 0.00 72.50 70.12 2k1f s THR 33 CO 0.87 0.11 1.08 -2.16 -0.54 0.00 0.00 174.62 173.98 2k1f s PRO 34 N -2.19 2.38 0.46 3.99 0.04 -1.26 -4.59 135.00 133.82 2k1f s PRO 34 Ca 0.53 0.94 0.25 0.00 0.04 0.00 0.00 61.00 62.76 2k1f s PRO 34 Cb -0.23 -1.93 0.55 0.00 0.04 0.00 0.00 34.50 32.93 2k1f s PRO 34 CO 0.29 -1.49 1.69 -0.07 0.04 0.00 0.00 177.00 177.45 2k1f h LEU 35 N -1.01 0.00 -0.85 -3.56 -0.00 -1.83 -3.37 115.31 104.69 2k1f h LEU 35 Ca -0.45 0.00 0.07 0.00 -0.00 0.00 0.00 57.88 57.50 2k1f h LEU 35 Cb 1.24 0.00 -0.06 0.00 -0.00 0.00 0.00 40.66 41.83 2k1f h LEU 35 CO 0.55 0.00 0.51 -0.09 -0.00 0.00 0.00 178.44 179.42 2k1f h ARG 36 N 0.00 0.89 0.00 1.13 2.43 -1.94 -0.91 114.38 115.98 2k1f h ARG 36 Ca 0.00 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.12 2k1f h ARG 36 Cb 0.90 -0.20 0.00 0.00 -0.42 0.00 0.00 29.97 30.25 2k1f h ARG 36 CO 0.00 0.59 0.00 1.17 -1.51 0.00 0.00 179.97 180.22 2k1f n LYS 37 N -4.65 0.34 -0.10 0.20 4.81 -1.26 -1.03 118.16 116.47 2k1f n LYS 37 Ca 0.13 0.04 -0.19 0.00 -0.87 0.00 0.00 58.31 57.42 2k1f n LYS 37 Cb 0.20 -1.50 -0.10 0.00 0.02 0.00 0.00 35.03 33.66 2k1f n LYS 37 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 2k1f n LEU 38 N -1.30 1.85 0.19 3.14 7.94 -0.61 -4.18 117.00 124.03 2k1f n LEU 38 Ca 0.12 0.46 -0.12 0.00 -1.11 0.00 0.00 56.01 55.36 2k1f n LEU 38 Cb 0.21 -0.95 -0.06 0.00 0.53 0.00 0.00 43.42 43.15 2k1f n LEU 38 CO 0.20 0.15 0.52 0.24 -1.11 0.00 0.00 177.39 177.38 2k1f h MET 39 N -1.00 -0.62 -0.02 1.96 2.86 -0.89 -1.76 114.93 115.46 2k1f h MET 39 Ca -0.30 0.04 -0.07 0.00 -2.06 0.00 0.00 59.70 57.32 2k1f h MET 39 Cb 1.17 0.14 -0.01 0.00 0.06 0.00 0.00 31.60 32.96 2k1f h MET 39 CO -0.18 -0.41 -0.32 -0.91 1.06 0.00 0.00 176.91 176.15 2k1f h ASN 40 N -0.64 0.04 -0.18 1.22 -0.26 -1.36 -0.99 115.58 113.42 2k1f h ASN 40 Ca -0.04 -0.01 -0.00 0.00 -0.56 0.00 0.00 56.30 55.69 2k1f h ASN 40 Cb 0.56 -0.01 -0.01 0.00 -1.06 0.00 0.00 38.32 37.80 2k1f h ASN 40 CO -0.04 0.36 0.10 0.00 -1.06 0.00 0.00 177.43 176.79 2k1f h ALA 41 N 1.64 0.23 -0.35 -0.83 0.00 -1.70 -0.07 119.26 118.18 2k1f h ALA 41 Ca 0.00 -0.05 -0.11 0.00 0.00 0.00 0.00 54.91 54.76 2k1f h ALA 41 Cb 0.58 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 2k1f h ALA 41 CO 0.04 -0.25 -0.23 1.88 0.00 0.00 0.00 179.25 180.69 2k1f h TYR 42 N 0.20 0.77 -0.68 0.00 0.05 -1.09 -0.87 116.97 115.35 2k1f h TYR 42 Ca 0.06 -0.17 0.04 0.00 0.05 0.00 0.00 58.73 58.71 2k1f h TYR 42 Cb 0.04 -0.19 -0.05 0.00 1.01 0.00 0.00 36.73 37.55 2k1f h TYR 42 CO -0.05 0.85 0.41 0.00 -1.05 0.00 0.00 178.16 178.32 2k1f h ASP 44 N 0.79 0.05 0.33 0.00 3.32 -0.97 0.21 116.42 120.15 2k1f h ASP 44 Ca 0.28 -0.40 -0.05 0.00 0.02 0.00 0.00 57.03 56.88 2k1f h ASP 44 Cb 0.08 -0.01 -0.01 0.00 0.22 0.00 0.00 39.33 39.60 2k1f h ASP 44 CO -0.13 0.44 -0.25 0.03 -1.72 0.00 0.00 179.24 177.61 2k1f h ARG 45 N -0.34 0.00 0.02 3.56 3.08 -1.05 -2.70 114.38 116.95 2k1f h ARG 45 Ca 0.01 0.00 -0.04 0.00 0.07 0.00 0.00 59.98 60.01 2k1f h ARG 45 Cb 0.42 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.47 2k1f h ARG 45 CO 0.00 0.25 -0.17 0.00 -1.07 0.00 0.00 179.97 178.98 2k1f h ALA 46 N 1.75 -0.00 0.00 0.04 0.00 -0.92 -3.50 119.26 116.63 2k1f h ALA 46 Ca -0.00 -0.50 0.00 0.00 0.00 0.00 0.00 54.91 54.41 2k1f h ALA 46 Cb 0.48 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.29 2k1f h ALA 46 CO 0.03 0.05 0.00 0.41 0.00 0.00 0.00 179.25 179.74 2k1f n GLY 47 N 1.36 0.78 3.28 0.00 0.00 0.62 -5.09 105.19 106.14 2k1f n GLY 47 Ca -0.10 -0.58 -0.11 0.00 0.00 0.00 0.00 46.02 45.23 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 1.07 -0.16 0.99 0.05 -0.43 -5.02 118.68 115.17 2k1f s LEU 48 Ca 0.00 -1.21 -0.08 0.00 0.05 0.00 0.00 54.13 52.89 2k1f s LEU 48 Cb 0.00 0.73 -0.04 0.00 -2.05 0.00 0.00 46.19 44.82 2k1f s LEU 48 CO 0.00 -0.88 0.13 -0.44 -0.55 0.00 0.00 176.35 174.60 2k1f s SER 49 N -3.09 6.21 0.54 1.48 0.01 -1.26 -4.71 113.70 112.88 2k1f s SER 49 Ca 0.31 0.31 0.36 0.00 1.31 0.00 0.00 55.95 58.24 2k1f s SER 49 Cb 0.05 -2.05 1.94 0.00 0.21 0.00 0.00 66.02 66.17 2k1f s SER 49 CO 0.08 0.28 2.11 -0.03 0.41 0.00 0.00 173.24 176.09 2k1f h MET 50 N 5.95 0.00 0.00 12.44 4.05 -1.98 -2.89 114.93 132.51 2k1f h MET 50 Ca -0.47 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 58.95 2k1f h MET 50 Cb 1.18 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.98 2k1f h MET 50 CO 0.68 0.00 0.00 1.96 0.23 0.00 0.00 176.91 179.78 2k1f h GLN 51 N 0.00 0.00 0.00 0.39 4.20 -2.05 -2.93 115.11 114.72 2k1f h GLN 51 Ca 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 2k1f h GLN 51 Cb 0.04 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.82 2k1f h GLN 51 CO 0.00 0.00 -1.61 1.33 -0.67 0.00 0.00 178.83 177.88 2k1f n VAL 52 N -2.80 0.04 -3.07 -0.54 0.24 -1.09 -4.85 118.33 106.26 2k1f n VAL 52 Ca -0.00 -0.31 -0.45 0.00 -2.04 0.00 0.00 64.34 61.54 2k1f n VAL 52 Cb 0.19 0.16 -0.01 0.00 -1.47 0.00 0.00 33.84 32.71 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 -2.88 5.16 -0.53 3.34 1.01 -1.11 -3.34 120.40 122.06 2k1f s VAL 53 Ca -0.05 -2.29 -0.20 0.00 0.00 0.00 0.00 61.98 59.44 2k1f s VAL 53 Cb 0.08 -4.73 0.06 0.00 0.00 0.00 0.00 36.38 31.80 2k1f s VAL 53 CO 0.54 -1.39 0.73 -0.13 0.00 0.00 0.00 175.10 174.84 2k1f s ARG 54 N 1.34 3.16 0.04 2.72 0.52 -1.25 -4.89 118.95 120.60 2k1f s ARG 54 Ca 0.32 -0.79 -0.06 0.00 -0.52 0.00 0.00 55.73 54.68 2k1f s ARG 54 Cb -0.06 -4.11 -0.05 0.00 0.52 0.00 0.00 34.95 31.25 2k1f s ARG 54 CO -0.07 -1.35 0.29 -0.59 0.02 0.00 0.00 175.30 173.60 2k1f s PHE 55 N 3.02 3.56 -0.02 -0.53 -0.71 -1.26 -0.28 117.98 121.76 2k1f s PHE 55 Ca 0.19 0.56 -0.03 0.00 -1.04 0.00 0.00 56.93 56.60 2k1f s PHE 55 Cb -0.18 -1.98 0.00 0.00 -1.21 0.00 0.00 43.02 39.65 2k1f s PHE 55 CO 0.13 0.58 0.08 1.03 -1.34 0.00 0.00 175.22 175.69 2k1f s ARG 56 N -1.97 0.16 -0.10 1.99 3.00 -0.95 -4.72 118.95 116.36 2k1f s ARG 56 Ca 0.31 -0.02 0.02 0.00 0.00 0.00 0.00 55.73 56.04 2k1f s ARG 56 Cb -0.13 0.07 -0.01 0.00 0.00 0.00 0.00 34.95 34.88 2k1f s ARG 56 CO 0.19 -0.03 -0.17 0.12 0.00 0.00 0.00 175.30 175.41 2k1f s PHE 57 N -0.27 2.70 -1.64 -0.53 5.36 0.19 -1.58 117.98 122.21 2k1f s PHE 57 Ca -0.03 -0.66 0.00 0.00 -0.96 0.00 0.00 56.93 55.28 2k1f s PHE 57 Cb -0.02 -1.76 0.00 0.00 -0.34 0.00 0.00 43.02 40.90 2k1f s PHE 57 CO 0.00 -0.19 0.00 -3.47 -1.46 0.00 0.00 175.22 170.10 2k1f n ASP 58 N 3.27 -5.17 -0.72 6.13 2.03 -1.26 -0.42 116.55 120.40 2k1f n ASP 58 Ca -0.18 0.14 -0.09 0.00 0.52 0.00 0.00 54.79 55.18 2k1f n ASP 58 Cb 0.53 -4.39 -0.04 0.00 -0.72 0.00 0.00 41.12 36.49 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 -0.81 1.05 3.30 0.27 0.00 -1.26 -5.02 105.19 102.72 2k1f n GLY 59 Ca -0.21 -0.27 -0.16 0.00 0.00 0.00 0.00 46.02 45.38 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 -2.59 1.21 0.69 1.61 -0.21 0.43 -5.05 119.66 115.75 2k1f s GLN 60 Ca 0.00 -1.54 -0.11 0.00 0.02 0.00 0.00 55.36 53.73 2k1f s GLN 60 Cb 0.00 -0.79 0.00 0.00 1.00 0.00 0.00 33.01 33.22 2k1f s GLN 60 CO 0.00 0.08 1.06 -1.25 -2.12 0.00 0.00 175.29 173.05 2k1f s PRO 61 N -3.74 2.99 0.12 2.91 0.04 -1.26 -0.64 135.00 135.43 2k1f s PRO 61 Ca 0.21 0.90 -0.02 0.00 0.04 0.00 0.00 61.00 62.13 2k1f s PRO 61 Cb 0.02 -2.00 -0.04 0.00 0.04 0.00 0.00 34.50 32.52 2k1f s PRO 61 CO 0.04 -1.05 0.06 -1.50 0.04 0.00 0.00 177.00 174.59 2k1f s ILE 62 N -3.08 0.12 0.43 0.56 2.07 -1.26 -4.78 121.20 115.26 2k1f s ILE 62 Ca 0.58 -1.85 0.04 0.00 -1.41 0.00 0.00 60.65 58.00 2k1f s ILE 62 Cb -0.14 -1.93 -0.02 0.00 0.13 0.00 0.00 42.46 40.50 2k1f s ILE 62 CO 0.55 -0.55 0.12 0.20 -1.91 0.00 0.00 174.94 173.35 2k1f s ASN 63 N -3.02 3.01 0.44 4.50 0.01 -1.26 -5.06 114.94 113.57 2k1f s ASN 63 Ca 0.21 -1.69 0.23 0.00 -0.71 0.00 0.00 52.86 50.90 2k1f s ASN 63 Cb 0.07 0.55 0.38 0.00 0.41 0.00 0.00 41.25 42.66 2k1f s ASN 63 CO -0.00 -0.94 1.62 1.05 -1.51 0.00 0.00 177.10 177.32 2k1f h GLU 64 N 1.71 0.00 0.06 -0.60 4.11 -2.00 -3.37 114.58 114.48 2k1f h GLU 64 Ca -0.36 0.00 -0.24 0.00 0.07 0.00 0.00 59.36 58.83 2k1f h GLU 64 Cb 1.28 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.53 2k1f h GLU 64 CO 0.58 0.00 -1.07 -0.97 0.07 0.00 0.00 179.01 177.63 2k1f h ASN 65 N 0.00 0.35 -2.13 3.06 -1.24 -1.98 -3.12 115.58 110.52 2k1f h ASN 65 Ca -0.00 -0.34 -0.51 0.00 0.71 0.00 0.00 56.30 56.16 2k1f h ASN 65 Cb 0.98 -0.11 -0.03 0.00 0.73 0.00 0.00 38.32 39.89 2k1f h ASN 65 CO 0.00 1.20 1.33 -1.81 -1.29 0.00 0.00 177.43 176.87 2k1f s ASP 66 N -7.03 5.40 0.44 1.15 1.11 -1.26 -4.92 116.67 111.56 2k1f s ASP 66 Ca -0.03 0.51 -0.21 0.00 0.18 0.00 0.00 52.55 52.99 2k1f s ASP 66 Cb 0.08 -2.53 -0.09 0.00 1.07 0.00 0.00 42.92 41.45 2k1f s ASP 66 CO 0.86 -2.24 1.01 0.42 1.18 0.00 0.00 175.17 176.39 2k1f s THR 67 N 8.63 4.00 -0.89 -1.27 -4.23 -1.26 -4.74 115.64 115.89 2k1f s THR 67 Ca 0.69 1.31 0.20 0.00 -1.18 0.00 0.00 61.69 62.72 2k1f s THR 67 Cb -0.14 -3.57 0.18 0.00 1.34 0.00 0.00 72.50 70.31 2k1f s THR 67 CO 0.23 -0.20 1.64 -0.81 -0.54 0.00 0.00 174.62 174.94 2k1f n PRO 68 N -0.63 0.06 0.00 3.99 -0.04 -1.24 -0.89 135.00 136.25 2k1f n PRO 68 Ca 0.07 0.22 0.14 0.00 -0.04 0.00 0.00 63.50 63.90 2k1f n PRO 68 Cb 0.52 -1.59 0.68 0.00 -0.04 0.00 0.00 33.50 33.08 2k1f n PRO 68 CO 0.00 0.00 0.00 -2.37 -0.04 0.00 0.00 175.50 173.09 2k1f n THR 69 N -1.69 0.00 0.05 0.52 5.66 -0.97 -0.87 114.28 116.98 2k1f n THR 69 Ca 0.04 -0.00 -0.03 0.00 -3.05 0.00 0.00 64.05 61.01 2k1f n THR 69 Cb 0.24 -0.47 -0.08 0.00 -1.55 0.00 0.00 70.33 68.47 2k1f n THR 69 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 175.07 172.30 2k1f h SER 70 N 0.02 0.00 0.04 1.09 0.02 -1.33 -3.40 113.55 109.99 2k1f h SER 70 Ca 0.00 0.00 -0.16 0.00 -0.84 0.00 0.00 61.79 60.79 2k1f h SER 70 Cb 0.39 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.91 2k1f h SER 70 CO 0.00 0.76 -0.83 0.25 -1.14 0.00 0.00 176.83 175.87 2k1f h LEU 71 N 0.00 0.12 -2.83 5.07 5.85 -1.42 -3.50 115.31 118.59 2k1f h LEU 71 Ca -0.13 -0.79 -0.18 0.00 0.84 0.00 0.00 57.88 57.63 2k1f h LEU 71 Cb 1.69 -0.04 0.01 0.00 0.37 0.00 0.00 40.66 42.69 2k1f h LEU 71 CO 0.08 1.34 -0.41 -0.62 -0.34 0.00 0.00 178.44 178.49 2k1f n GLU 72 N -4.36 -1.41 -0.30 1.25 1.02 -0.05 -4.95 120.64 111.84 2k1f n GLU 72 Ca -0.22 1.20 0.12 0.00 -0.02 0.00 0.00 57.16 58.24 2k1f n GLU 72 Cb 0.67 -4.64 0.28 0.00 -0.02 0.00 0.00 31.44 27.74 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 -2.21 2.59 0.00 3.49 2.81 -1.26 -5.05 117.12 117.49 2k1f n MET 73 Ca -0.10 -2.44 0.00 0.00 -1.81 0.00 0.00 57.70 53.34 2k1f n MET 73 Cb 0.57 -1.54 0.00 0.00 -0.71 0.00 0.00 33.22 31.54 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 1.53 0.00 -4.35 0.03 4.07 -1.26 -4.80 120.64 115.85 2k1f n GLU 74 Ca 0.22 0.00 -0.20 0.00 -0.06 0.00 0.00 57.16 57.13 2k1f n GLU 74 Cb 0.60 0.00 -0.09 0.00 -0.06 0.00 0.00 31.44 31.89 2k1f n GLU 74 CO 0.00 0.00 0.00 -1.83 -0.06 0.00 0.00 177.13 175.24 2k1f s GLU 75 N 0.00 1.66 0.00 5.31 -1.05 -1.26 -4.94 118.70 118.42 2k1f s GLU 75 Ca 0.00 -1.96 0.00 0.00 -0.15 0.00 0.00 54.97 52.86 2k1f s GLU 75 Cb 0.00 -0.13 0.00 0.00 -0.44 0.00 0.00 34.13 33.56 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 -0.63 0.38 3.82 -3.83 0.00 -1.00 -5.01 105.19 98.93 2k1f n GLY 76 Ca 0.01 -0.53 -0.33 0.00 0.00 0.00 0.00 46.02 45.16 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 -1.45 6.69 -0.12 1.61 2.15 -1.20 -4.91 116.67 119.44 2k1f s ASP 77 Ca 0.00 1.72 0.21 0.00 0.43 0.00 0.00 52.55 54.91 2k1f s ASP 77 Cb 0.00 -2.54 0.45 0.00 -0.30 0.00 0.00 42.92 40.53 2k1f s ASP 77 CO 0.00 -0.54 1.17 0.35 -0.17 0.00 0.00 175.17 175.98 2k1f n THR 78 N -0.97 0.91 -1.64 1.71 -2.24 -1.24 -1.20 114.28 109.61 2k1f n THR 78 Ca 0.07 -2.11 -0.47 0.00 -2.27 0.00 0.00 64.05 59.27 2k1f n THR 78 Cb 0.54 0.65 -0.04 0.00 -2.10 0.00 0.00 70.33 69.37 2k1f n THR 78 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2k1f n ILE 79 N -0.15 0.37 -3.48 2.28 3.06 -1.21 -4.76 119.36 115.47 2k1f n ILE 79 Ca 0.12 -0.09 -0.27 0.00 -2.50 0.00 0.00 62.75 60.01 2k1f n ILE 79 Cb 0.97 -1.27 -0.03 0.00 0.54 0.00 0.00 39.64 39.86 2k1f n ILE 79 CO 0.00 0.00 0.00 -1.83 -2.50 0.00 0.00 176.55 172.22 2k1f s GLU 80 N 0.30 3.56 -0.26 9.51 -1.05 -0.62 -1.55 118.70 128.60 2k1f s GLU 80 Ca 0.77 -0.19 0.03 0.00 -0.15 0.00 0.00 54.97 55.42 2k1f s GLU 80 Cb -0.76 -2.72 0.06 0.00 -0.44 0.00 0.00 34.13 30.27 2k1f s GLU 80 CO 0.45 0.27 -0.10 0.08 0.95 0.00 0.00 175.26 176.91 2k1f s VAL 81 N -2.05 2.05 -1.22 1.83 1.01 0.37 -2.25 120.40 120.15 2k1f s VAL 81 Ca 0.41 -1.57 -0.15 0.00 0.00 0.00 0.00 61.98 60.67 2k1f s VAL 81 Cb -0.11 -2.19 0.15 0.00 0.00 0.00 0.00 36.38 34.23 2k1f s VAL 81 CO 0.31 -0.05 1.48 -0.47 0.00 0.00 0.00 175.10 176.37 2k1f s TYR 82 N 1.15 3.36 0.98 5.22 6.14 0.62 -1.35 117.35 133.47 2k1f s TYR 82 Ca -0.08 -2.02 -0.12 0.00 0.64 0.00 0.00 57.07 55.49 2k1f s TYR 82 Cb -0.20 -4.40 0.15 0.00 0.42 0.00 0.00 41.96 37.93 2k1f s TYR 82 CO -0.05 -1.48 0.91 0.94 0.64 0.00 0.00 175.55 176.51 2k1f n GLN 83 N 6.18 -0.85 0.18 4.97 -0.06 -1.26 -3.79 117.38 122.75 2k1f n GLN 83 Ca 0.39 -0.19 -0.13 0.00 -2.00 0.00 0.00 57.00 55.06 2k1f n GLN 83 Cb 0.44 -2.20 -0.08 0.00 -4.06 0.00 0.00 30.24 24.34 2k1f n GLN 83 CO 0.00 0.00 0.00 -0.56 -0.20 0.00 0.00 177.06 176.30 2k1f h GLN 84 N -1.98 -0.45 0.00 3.69 3.07 -1.94 -3.48 115.11 114.01 2k1f h GLN 84 Ca -0.47 0.03 0.00 0.00 0.09 0.00 0.00 58.65 58.30 2k1f h GLN 84 Cb 1.29 0.10 0.00 0.00 0.08 0.00 0.00 27.48 28.95 2k1f h GLN 84 CO 0.41 -0.14 0.00 0.94 0.09 0.00 0.00 178.83 180.13 2k1f n GLN 85 N -5.15 0.00 -2.14 0.06 0.00 -1.26 -5.12 117.38 103.76 2k1f n GLN 85 Ca -0.10 0.00 -0.43 0.00 -0.00 0.00 0.00 57.00 56.48 2k1f n GLN 85 Cb 0.27 0.00 -0.03 0.00 0.00 0.00 0.00 30.24 30.49 2k1f n GLN 85 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.06 178.05 2k1f s THR 86 N 0.19 3.80 0.00 1.69 2.01 -1.26 -4.92 115.64 117.15 2k1f s THR 86 Ca 0.00 0.96 0.00 0.00 0.31 0.00 0.00 61.69 62.96 2k1f s THR 86 Cb 0.00 -3.65 0.00 0.00 0.01 0.00 0.00 72.50 68.86 2k1f s THR 86 CO 0.00 -0.12 0.00 0.61 -0.69 0.00 0.00 174.62 174.42 2k1f n GLY 87 N 4.06 0.36 0.00 4.40 0.00 -1.26 -5.25 105.19 107.49 2k1f n GLY 87 Ca 0.16 0.64 0.00 0.00 0.00 0.00 0.00 46.02 46.82 2k1f n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93