#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 -0.05 -3.84 7.83 7.64 -1.26 -5.16 113.62 118.78 2k1f n SER 2 Ca 0.00 0.33 -0.07 0.00 1.01 0.00 0.00 58.87 60.14 2k1f n SER 2 Cb 0.00 0.37 -0.02 0.00 -1.01 0.00 0.00 64.21 63.55 2k1f n SER 2 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 2k1f s ASP 3 N -2.00 -0.26 -0.85 6.43 -1.08 -1.26 -5.10 116.67 112.56 2k1f s ASP 3 Ca 0.00 -0.57 -0.24 0.00 -0.52 0.00 0.00 52.55 51.21 2k1f s ASP 3 Cb 0.00 0.70 0.05 0.00 -1.46 0.00 0.00 42.92 42.21 2k1f s ASP 3 CO 0.00 -1.29 1.29 -0.70 0.52 0.00 0.00 175.17 174.99 2k1f s GLU 4 N -3.84 3.36 -0.20 4.34 2.12 -1.26 -4.67 118.70 118.55 2k1f s GLU 4 Ca 0.11 -0.76 0.08 0.00 0.36 0.00 0.00 54.97 54.75 2k1f s GLU 4 Cb -0.05 -4.67 0.24 0.00 0.26 0.00 0.00 34.13 29.91 2k1f s GLU 4 CO 0.06 -2.10 1.30 0.36 -0.54 0.00 0.00 175.26 174.34 2k1f n LYS 5 N 8.74 0.80 -4.32 4.30 2.85 -1.26 -5.14 118.16 124.14 2k1f n LYS 5 Ca 0.15 -1.09 -0.18 0.00 -1.05 0.00 0.00 58.31 56.14 2k1f n LYS 5 Cb 0.49 0.45 -0.15 0.00 -0.65 0.00 0.00 35.03 35.17 2k1f n LYS 5 CO 0.00 0.00 0.00 -1.59 -0.05 0.00 0.00 177.40 175.76 2k1f s LYS 6 N 0.08 0.68 -0.01 -1.58 0.00 -1.26 -5.14 119.74 112.49 2k1f s LYS 6 Ca 0.05 -0.29 0.07 0.00 0.00 0.00 0.00 55.97 55.81 2k1f s LYS 6 Cb 0.26 -0.65 -0.02 0.00 0.00 0.00 0.00 37.83 37.42 2k1f s LYS 6 CO -0.08 0.17 -0.23 0.20 0.00 0.00 0.00 175.35 175.42 2k1f s GLY 7 N -0.15 1.11 0.00 0.59 0.00 -1.26 -5.09 107.32 102.51 2k1f s GLY 7 Ca 0.03 -0.98 0.00 0.00 0.00 0.00 0.00 44.72 43.76 2k1f s GLY 7 CO -0.00 -0.82 0.00 0.61 0.00 0.00 0.00 173.10 172.89 2k1f n GLY 8 N 2.48 -2.26 2.56 0.20 0.00 -1.26 -5.04 105.19 101.86 2k1f n GLY 8 Ca -0.16 -1.24 -0.16 0.00 0.00 0.00 0.00 46.02 44.46 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 -0.58 -2.95 -1.74 1.61 2.13 -1.26 -5.01 120.64 112.85 2k1f n GLU 9 Ca 0.00 0.66 -0.31 0.00 0.66 0.00 0.00 57.16 58.17 2k1f n GLU 9 Cb 0.00 -4.97 0.03 0.00 0.27 0.00 0.00 31.44 26.77 2k1f n GLU 9 CO 0.00 0.00 0.00 0.99 -0.41 0.00 0.00 177.13 177.71 2k1f s THR 10 N -2.93 4.17 -0.64 6.31 2.01 -1.26 -4.39 115.64 118.91 2k1f s THR 10 Ca 0.16 0.76 -0.01 0.00 0.31 0.00 0.00 61.69 62.92 2k1f s THR 10 Cb -0.07 -3.51 0.00 0.00 0.01 0.00 0.00 72.50 68.92 2k1f s THR 10 CO 0.20 -0.87 0.54 1.21 -0.69 0.00 0.00 174.62 175.01 2k1f n GLU 11 N -2.83 -3.56 -3.63 4.92 2.13 -1.26 -4.92 120.64 111.49 2k1f n GLU 11 Ca 0.07 0.45 -0.37 0.00 0.66 0.00 0.00 57.16 57.97 2k1f n GLU 11 Cb 0.54 -4.27 -0.07 0.00 0.27 0.00 0.00 31.44 27.91 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 -3.19 3.55 0.12 4.31 -3.43 -1.26 -2.64 115.29 112.76 2k1f s HIS 12 Ca 0.03 0.65 0.04 0.00 -0.80 0.00 0.00 55.06 54.99 2k1f s HIS 12 Cb -0.01 -2.22 -0.04 0.00 -1.43 0.00 0.00 32.58 28.88 2k1f s HIS 12 CO 0.38 0.46 0.11 0.96 -2.00 0.00 0.00 174.74 174.65 2k1f s ILE 13 N -0.27 4.52 -0.20 -5.38 -4.36 0.11 -4.87 121.20 110.74 2k1f s ILE 13 Ca 0.17 -0.91 -0.17 0.00 -0.26 0.00 0.00 60.65 59.48 2k1f s ILE 13 Cb -0.13 -3.24 -0.03 0.00 1.25 0.00 0.00 42.46 40.30 2k1f s ILE 13 CO 0.06 0.02 0.47 0.20 0.24 0.00 0.00 174.94 175.92 2k1f s ASN 14 N -2.72 6.50 -0.17 4.36 0.01 -1.26 -2.09 114.94 119.57 2k1f s ASN 14 Ca 0.30 0.60 -0.02 0.00 -0.71 0.00 0.00 52.86 53.03 2k1f s ASN 14 Cb -0.11 -2.27 -0.01 0.00 0.41 0.00 0.00 41.25 39.27 2k1f s ASN 14 CO 0.23 -0.14 -0.10 -0.76 -1.51 0.00 0.00 177.10 174.82 2k1f s LEU 15 N 1.54 2.77 -0.07 0.60 1.02 -0.11 -1.56 118.68 122.87 2k1f s LEU 15 Ca 0.22 -0.36 -0.00 0.00 0.02 0.00 0.00 54.13 54.00 2k1f s LEU 15 Cb -0.15 -1.66 -0.03 0.00 0.02 0.00 0.00 46.19 44.37 2k1f s LEU 15 CO 0.09 0.09 -0.03 -0.54 0.02 0.00 0.00 176.35 175.97 2k1f s LYS 16 N 0.83 2.85 -0.20 1.70 1.02 -0.41 -0.77 119.74 124.74 2k1f s LYS 16 Ca -0.03 -0.50 -0.04 0.00 0.02 0.00 0.00 55.97 55.42 2k1f s LYS 16 Cb -0.15 -2.68 -0.01 0.00 -0.52 0.00 0.00 37.83 34.47 2k1f s LYS 16 CO 0.01 0.68 -0.04 0.08 -0.92 0.00 0.00 175.35 175.15 2k1f s VAL 17 N -0.87 3.46 -0.49 3.17 1.01 -0.08 -1.24 120.40 125.36 2k1f s VAL 17 Ca 0.14 -0.47 -0.06 0.00 0.00 0.00 0.00 61.98 61.58 2k1f s VAL 17 Cb -0.11 -2.56 0.13 0.00 0.00 0.00 0.00 36.38 33.84 2k1f s VAL 17 CO 0.03 0.44 0.33 -0.76 0.00 0.00 0.00 175.10 175.13 2k1f s LEU 18 N 1.22 5.53 0.19 3.92 1.02 -0.07 -2.88 118.68 127.61 2k1f s LEU 18 Ca 0.03 -2.13 -0.30 0.00 0.02 0.00 0.00 54.13 51.75 2k1f s LEU 18 Cb -0.14 -1.93 -0.08 0.00 0.02 0.00 0.00 46.19 44.05 2k1f s LEU 18 CO -0.01 -0.59 0.98 -0.83 0.02 0.00 0.00 176.35 175.92 2k1f s GLY 19 N 2.07 3.04 0.39 -3.19 0.00 -0.39 -1.00 107.32 108.24 2k1f s GLY 19 Ca 0.09 0.66 0.15 0.00 0.00 0.00 0.00 44.72 45.61 2k1f s GLY 19 CO -0.03 1.36 1.85 -1.61 0.00 0.00 0.00 173.10 174.67 2k1f h GLN 20 N 4.70 0.00 -0.93 2.90 5.75 -0.96 -0.81 115.11 125.76 2k1f h GLN 20 Ca -0.44 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.06 2k1f h GLN 20 Cb 1.21 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.76 2k1f h GLN 20 CO 0.70 0.34 0.00 -0.40 -2.65 0.00 0.00 178.83 176.82 2k1f n ASP 21 N -3.99 1.15 0.00 -0.69 5.75 -1.26 -4.89 116.55 112.62 2k1f n ASP 21 Ca -0.02 -1.80 0.00 0.00 -0.01 0.00 0.00 54.79 52.96 2k1f n ASP 21 Cb 0.39 -0.45 0.00 0.00 -1.03 0.00 0.00 41.12 40.03 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 0.12 0.00 -4.69 -1.12 3.02 -0.31 -4.91 115.26 107.36 2k1f n ASN 22 Ca 0.00 0.00 -0.42 0.00 -0.03 0.00 0.00 54.58 54.13 2k1f n ASN 22 Cb 0.26 -0.34 -0.03 0.00 -0.61 0.00 0.00 39.78 39.06 2k1f n ASN 22 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2k1f s ALA 23 N -2.75 3.47 -0.14 5.41 0.00 -1.26 -4.82 121.76 121.68 2k1f s ALA 23 Ca 0.00 0.66 0.02 0.00 0.00 0.00 0.00 51.96 52.64 2k1f s ALA 23 Cb 0.00 -3.50 0.01 0.00 0.00 0.00 0.00 23.12 19.63 2k1f s ALA 23 CO 0.00 -0.70 -0.20 0.08 0.00 0.00 0.00 175.76 174.94 2k1f s VAL 24 N 2.02 1.91 0.14 0.00 1.01 -1.26 -1.26 120.40 122.95 2k1f s VAL 24 Ca 0.56 -0.88 0.02 0.00 0.00 0.00 0.00 61.98 61.68 2k1f s VAL 24 Cb -0.25 -1.71 -0.04 0.00 0.00 0.00 0.00 36.38 34.37 2k1f s VAL 24 CO 0.23 0.52 -0.04 0.68 0.00 0.00 0.00 175.10 176.49 2k1f s VAL 25 N 0.96 0.73 -0.15 2.92 -7.23 -1.14 -5.01 120.40 111.49 2k1f s VAL 25 Ca -0.04 -1.97 -0.08 0.00 -1.81 0.00 0.00 61.98 58.08 2k1f s VAL 25 Cb -0.15 -1.89 0.05 0.00 0.56 0.00 0.00 36.38 34.96 2k1f s VAL 25 CO -0.04 -0.69 0.35 0.00 -0.31 0.00 0.00 175.10 174.41 2k1f s GLN 26 N -3.86 0.34 0.26 4.82 -2.07 -1.26 -0.90 119.66 116.99 2k1f s GLN 26 Ca 0.18 0.68 0.08 0.00 -1.82 0.00 0.00 55.36 54.47 2k1f s GLN 26 Cb 0.05 -0.03 -0.05 0.00 -1.09 0.00 0.00 33.01 31.88 2k1f s GLN 26 CO -0.00 -0.15 -0.10 -0.06 -1.32 0.00 0.00 175.29 173.65 2k1f s PHE 27 N 1.24 1.95 -0.05 9.60 0.08 0.05 -4.98 117.98 125.88 2k1f s PHE 27 Ca -0.09 -0.60 0.06 0.00 0.12 0.00 0.00 56.93 56.43 2k1f s PHE 27 Cb -0.08 -1.02 -0.01 0.00 -0.57 0.00 0.00 43.02 41.33 2k1f s PHE 27 CO -0.10 0.38 -0.24 0.15 -0.10 0.00 0.00 175.22 175.31 2k1f s LYS 28 N -3.67 2.49 0.03 0.44 1.02 -1.26 -0.93 119.74 117.86 2k1f s LYS 28 Ca 0.28 -0.89 0.00 0.00 0.02 0.00 0.00 55.97 55.38 2k1f s LYS 28 Cb 0.01 -2.17 -0.02 0.00 -0.52 0.00 0.00 37.83 35.13 2k1f s LYS 28 CO 0.11 0.42 -0.04 -1.50 -0.92 0.00 0.00 175.35 173.43 2k1f s ILE 29 N -0.26 0.22 0.11 2.17 2.07 -0.89 -4.95 121.20 119.66 2k1f s ILE 29 Ca -0.00 -1.07 -0.31 0.00 -1.41 0.00 0.00 60.65 57.86 2k1f s ILE 29 Cb -0.13 -0.50 -0.09 0.00 0.13 0.00 0.00 42.46 41.87 2k1f s ILE 29 CO 0.03 -0.54 1.52 -0.54 -1.91 0.00 0.00 174.94 173.49 2k1f s LYS 30 N -1.82 4.25 0.36 3.50 1.02 -1.26 -0.71 119.74 125.07 2k1f s LYS 30 Ca -0.12 2.24 0.08 0.00 0.02 0.00 0.00 55.97 58.20 2k1f s LYS 30 Cb -0.08 -3.32 0.68 0.00 -0.52 0.00 0.00 37.83 34.59 2k1f s LYS 30 CO -0.02 -0.58 1.85 1.57 -0.92 0.00 0.00 175.35 177.25 2k1f h LYS 31 N 7.23 0.25 -2.11 1.68 2.10 -1.86 -3.04 116.57 120.82 2k1f h LYS 31 Ca -0.42 -0.07 -0.38 0.00 -2.00 0.00 0.00 60.65 57.78 2k1f h LYS 31 Cb 1.20 -0.03 -0.11 0.00 -0.90 0.00 0.00 32.23 32.40 2k1f h LYS 31 CO 0.90 0.46 0.41 0.72 -2.00 0.00 0.00 179.45 179.94 2k1f n HIS 32 N -4.20 0.96 -3.94 0.07 8.25 -1.26 -4.40 115.22 110.70 2k1f n HIS 32 Ca -0.01 -1.87 -0.10 0.00 -0.26 0.00 0.00 57.72 55.48 2k1f n HIS 32 Cb 0.33 -1.60 -0.11 0.00 1.12 0.00 0.00 29.99 29.74 2k1f n HIS 32 CO 0.00 0.00 0.00 0.95 0.64 0.00 0.00 176.34 177.93 2k1f s THR 33 N -0.30 0.10 0.39 1.59 -4.23 -1.15 -5.15 115.64 106.89 2k1f s THR 33 Ca 0.63 -0.81 -0.24 0.00 -1.18 0.00 0.00 61.69 60.09 2k1f s THR 33 Cb 0.33 -0.31 -0.09 0.00 1.34 0.00 0.00 72.50 73.76 2k1f s THR 33 CO -0.10 -0.45 1.01 -2.16 -0.54 0.00 0.00 174.62 172.39 2k1f s PRO 34 N -1.40 4.26 0.30 3.99 0.04 -1.26 -4.80 135.00 136.12 2k1f s PRO 34 Ca -0.15 1.42 0.12 0.00 0.04 0.00 0.00 61.00 62.43 2k1f s PRO 34 Cb -0.09 -2.55 0.43 0.00 0.04 0.00 0.00 34.50 32.33 2k1f s PRO 34 CO -0.00 -0.04 1.64 -0.07 0.04 0.00 0.00 177.00 178.57 2k1f h LEU 35 N 2.57 0.00 -2.18 -3.56 -0.00 -1.56 -2.84 115.31 107.74 2k1f h LEU 35 Ca -0.48 0.00 0.05 0.00 -0.00 0.00 0.00 57.88 57.45 2k1f h LEU 35 Cb 1.21 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.86 2k1f h LEU 35 CO 0.63 0.56 0.18 -0.09 -0.00 0.00 0.00 178.44 179.72 2k1f h ARG 36 N 0.00 0.00 -0.51 1.13 9.65 -1.03 -0.79 114.38 122.82 2k1f h ARG 36 Ca -0.01 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.88 2k1f h ARG 36 Cb 1.04 0.00 -0.03 0.00 -1.39 0.00 0.00 29.97 29.59 2k1f h ARG 36 CO 0.07 0.00 0.33 -0.22 2.80 0.00 0.00 179.97 182.96 2k1f h LYS 37 N 0.00 0.68 -0.14 0.20 3.64 -1.80 -0.30 116.57 118.85 2k1f h LYS 37 Ca 0.09 -0.04 -0.02 0.00 -1.27 0.00 0.00 60.65 59.41 2k1f h LYS 37 Cb 0.44 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.11 2k1f h LYS 37 CO -0.00 0.46 0.02 1.25 -2.27 0.00 0.00 179.45 178.90 2k1f h LEU 38 N 0.69 0.22 -0.24 5.20 6.46 -1.33 -1.04 115.31 125.29 2k1f h LEU 38 Ca 0.19 -0.27 0.06 0.00 -0.12 0.00 0.00 57.88 57.73 2k1f h LEU 38 Cb -0.07 -0.06 -0.06 0.00 -0.73 0.00 0.00 40.66 39.74 2k1f h LEU 38 CO -0.04 0.44 -0.18 0.24 -0.62 0.00 0.00 178.44 178.28 2k1f h MET 39 N -0.00 -0.17 -0.19 1.25 2.86 -1.28 0.15 114.93 117.55 2k1f h MET 39 Ca 0.04 0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.69 2k1f h MET 39 Cb 0.32 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 32.01 2k1f h MET 39 CO 0.00 -0.11 0.11 -0.91 1.06 0.00 0.00 176.91 177.06 2k1f h ASN 40 N -0.18 0.22 -0.88 1.22 2.35 -1.06 -1.70 115.58 115.56 2k1f h ASN 40 Ca 0.13 -0.06 -0.01 0.00 -0.55 0.00 0.00 56.30 55.82 2k1f h ASN 40 Cb 0.38 -0.06 -0.04 0.00 0.05 0.00 0.00 38.32 38.65 2k1f h ASN 40 CO -0.34 0.22 0.51 0.00 -1.65 0.00 0.00 177.43 176.17 2k1f h ALA 41 N 1.02 1.24 -0.06 -0.83 0.00 -0.97 -1.91 119.26 117.74 2k1f h ALA 41 Ca 0.07 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 2k1f h ALA 41 Cb 0.04 -0.36 -0.00 0.00 0.00 0.00 0.00 17.79 17.47 2k1f h ALA 41 CO -0.01 0.64 -0.01 -0.92 0.00 0.00 0.00 179.25 178.95 2k1f h TYR 42 N 1.23 0.13 -0.57 0.00 3.20 -0.56 -2.51 116.97 117.88 2k1f h TYR 42 Ca 0.32 -0.02 -0.08 0.00 3.14 0.00 0.00 58.73 62.08 2k1f h TYR 42 Cb -0.02 -0.03 -0.02 0.00 1.54 0.00 0.00 36.73 38.19 2k1f h TYR 42 CO 0.01 0.42 0.04 0.00 -1.64 0.00 0.00 178.16 176.98 2k1f h ASP 44 N 0.89 0.00 0.07 0.00 3.32 -1.38 0.07 116.42 119.38 2k1f h ASP 44 Ca 0.17 0.00 -0.33 0.00 0.02 0.00 0.00 57.03 56.89 2k1f h ASP 44 Cb 0.47 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.99 2k1f h ASP 44 CO 0.02 0.06 -1.82 0.54 -1.72 0.00 0.00 179.24 176.33 2k1f n ARG 45 N -3.46 0.67 -0.01 3.56 3.00 -0.95 -4.64 116.66 114.84 2k1f n ARG 45 Ca -0.02 0.36 -0.13 0.00 -0.01 0.00 0.00 57.85 58.06 2k1f n ARG 45 Cb 0.20 -1.70 -0.09 0.00 0.00 0.00 0.00 32.46 30.87 2k1f n ARG 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 2k1f h ALA 46 N -0.20 0.02 -1.89 7.54 0.00 -0.47 -3.49 119.26 120.77 2k1f h ALA 46 Ca -0.43 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.29 2k1f h ALA 46 Cb 1.75 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.53 2k1f h ALA 46 CO -0.06 -0.28 0.00 0.41 0.00 0.00 0.00 179.25 179.32 2k1f n GLY 47 N -0.08 0.87 3.46 0.00 0.00 0.00 -5.08 105.19 104.37 2k1f n GLY 47 Ca -0.08 -0.48 -0.13 0.00 0.00 0.00 0.00 46.02 45.33 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 -1.86 0.91 -0.12 0.99 0.05 -1.25 -5.12 118.68 112.29 2k1f s LEU 48 Ca 0.00 -1.35 -0.05 0.00 0.05 0.00 0.00 54.13 52.78 2k1f s LEU 48 Cb 0.00 1.33 -0.04 0.00 -2.05 0.00 0.00 46.19 45.44 2k1f s LEU 48 CO 0.00 -1.18 0.06 -0.44 -0.55 0.00 0.00 176.35 174.24 2k1f s SER 49 N -3.18 5.68 0.25 1.48 0.01 -1.26 -4.90 113.70 111.78 2k1f s SER 49 Ca 0.30 0.24 -0.04 0.00 1.31 0.00 0.00 55.95 57.76 2k1f s SER 49 Cb 0.01 -1.76 0.30 0.00 0.21 0.00 0.00 66.02 64.78 2k1f s SER 49 CO 0.17 0.35 1.78 -0.03 0.41 0.00 0.00 173.24 175.92 2k1f h MET 50 N 5.40 0.92 -0.86 12.44 4.05 -1.98 -3.22 114.93 131.68 2k1f h MET 50 Ca -0.49 -0.21 0.28 0.00 -0.28 0.00 0.00 59.70 59.00 2k1f h MET 50 Cb 1.20 -0.13 -0.16 0.00 -0.80 0.00 0.00 31.60 31.71 2k1f h MET 50 CO 0.59 0.84 0.17 1.04 0.23 0.00 0.00 176.91 179.78 2k1f n GLN 51 N -4.25 -0.06 0.00 0.39 1.13 -1.26 -1.54 117.38 111.78 2k1f n GLN 51 Ca 0.04 1.25 0.12 0.00 -1.94 0.00 0.00 57.00 56.47 2k1f n GLN 51 Cb 0.25 -2.07 0.17 0.00 0.11 0.00 0.00 30.24 28.70 2k1f n GLN 51 CO 0.00 0.00 0.00 1.33 -1.44 0.00 0.00 177.06 176.95 2k1f n VAL 52 N -5.13 0.00 -3.60 5.09 0.24 -1.22 -4.66 118.33 109.05 2k1f n VAL 52 Ca 0.25 -0.23 -0.37 0.00 -2.04 0.00 0.00 64.34 61.94 2k1f n VAL 52 Cb 0.82 0.92 -0.06 0.00 -1.47 0.00 0.00 33.84 34.05 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 -2.42 4.50 -0.63 3.34 1.01 -0.59 -3.67 120.40 121.93 2k1f s VAL 53 Ca 0.22 -3.67 -0.21 0.00 0.00 0.00 0.00 61.98 58.32 2k1f s VAL 53 Cb 0.19 -3.79 0.08 0.00 0.00 0.00 0.00 36.38 32.86 2k1f s VAL 53 CO 0.52 -1.07 0.86 -0.13 0.00 0.00 0.00 175.10 175.28 2k1f s ARG 54 N -1.14 3.09 0.37 2.72 1.81 -0.67 -4.92 118.95 120.20 2k1f s ARG 54 Ca 0.26 -1.04 -0.26 0.00 -1.72 0.00 0.00 55.73 52.98 2k1f s ARG 54 Cb -0.09 -4.25 -0.09 0.00 -0.45 0.00 0.00 34.95 30.07 2k1f s ARG 54 CO -0.11 -1.71 1.10 -0.59 -0.68 0.00 0.00 175.30 173.31 2k1f s PHE 55 N 3.51 3.29 0.01 -0.53 -0.12 -1.26 -1.14 117.98 121.73 2k1f s PHE 55 Ca 0.18 1.63 0.01 0.00 -0.05 0.00 0.00 56.93 58.70 2k1f s PHE 55 Cb -0.20 -3.25 -0.01 0.00 -0.63 0.00 0.00 43.02 38.94 2k1f s PHE 55 CO 0.08 -0.81 -0.03 1.03 -0.05 0.00 0.00 175.22 175.45 2k1f s ARG 56 N -2.15 0.21 -0.18 1.99 0.52 0.03 -4.82 118.95 114.56 2k1f s ARG 56 Ca 0.54 -0.21 -0.03 0.00 -0.52 0.00 0.00 55.73 55.52 2k1f s ARG 56 Cb -0.27 -0.13 -0.02 0.00 0.52 0.00 0.00 34.95 35.05 2k1f s ARG 56 CO 0.34 0.03 -0.07 0.12 0.02 0.00 0.00 175.30 175.75 2k1f s PHE 57 N -0.36 2.93 -1.88 -0.53 5.36 0.16 -1.61 117.98 122.05 2k1f s PHE 57 Ca -0.03 -0.68 0.00 0.00 -0.96 0.00 0.00 56.93 55.26 2k1f s PHE 57 Cb -0.03 -1.99 0.00 0.00 -0.34 0.00 0.00 43.02 40.67 2k1f s PHE 57 CO -0.00 -0.31 0.00 -3.47 -1.46 0.00 0.00 175.22 169.98 2k1f n ASP 58 N 4.08 -5.57 0.00 6.13 2.03 -1.26 -0.45 116.55 121.51 2k1f n ASP 58 Ca -0.18 0.20 0.00 0.00 0.52 0.00 0.00 54.79 55.33 2k1f n ASP 58 Cb 0.52 -4.69 0.00 0.00 -0.72 0.00 0.00 41.12 36.22 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 0.83 3.60 0.27 0.00 -1.26 -5.04 105.19 102.78 2k1f n GLY 59 Ca -0.22 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.13 2.16 0.66 1.61 -0.21 0.41 -5.00 119.66 119.16 2k1f s GLN 60 Ca 0.00 -1.27 -0.13 0.00 0.02 0.00 0.00 55.36 53.99 2k1f s GLN 60 Cb 0.00 -2.19 -0.01 0.00 1.00 0.00 0.00 33.01 31.81 2k1f s GLN 60 CO 0.00 0.43 1.06 -1.25 -2.12 0.00 0.00 175.29 173.40 2k1f s PRO 61 N -3.00 3.06 0.09 2.91 0.04 -1.26 -0.66 135.00 136.18 2k1f s PRO 61 Ca 0.27 1.06 -0.16 0.00 0.04 0.00 0.00 61.00 62.20 2k1f s PRO 61 Cb -0.08 -2.00 0.03 0.00 0.04 0.00 0.00 34.50 32.49 2k1f s PRO 61 CO 0.17 -1.00 0.39 -1.50 0.04 0.00 0.00 177.00 175.09 2k1f s ILE 62 N -2.81 0.07 0.05 0.56 2.07 -1.26 -4.87 121.20 115.01 2k1f s ILE 62 Ca 0.60 -0.56 -0.31 0.00 -1.41 0.00 0.00 60.65 58.97 2k1f s ILE 62 Cb -0.15 -1.08 -0.07 0.00 0.13 0.00 0.00 42.46 41.29 2k1f s ILE 62 CO 0.48 -0.31 1.40 0.21 -1.91 0.00 0.00 174.94 174.80 2k1f s ASN 63 N -2.46 6.84 0.18 4.50 2.47 -1.26 -4.93 114.94 120.28 2k1f s ASN 63 Ca -0.01 2.21 0.09 0.00 0.42 0.00 0.00 52.86 55.57 2k1f s ASN 63 Cb 0.01 -2.57 -0.02 0.00 -1.45 0.00 0.00 41.25 37.22 2k1f s ASN 63 CO -0.08 -0.68 1.39 -0.33 -3.72 0.00 0.00 177.10 173.68 2k1f h GLU 64 N 7.38 0.00 -0.01 0.43 5.08 -2.00 -3.18 114.58 122.28 2k1f h GLU 64 Ca -0.40 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.96 2k1f h GLU 64 Cb 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 2k1f h GLU 64 CO 0.88 0.85 0.00 -1.71 -1.00 0.00 0.00 179.01 178.03 2k1f n ASN 65 N -3.46 0.38 -2.86 1.42 5.15 -1.26 -0.34 115.26 114.28 2k1f n ASN 65 Ca -0.00 -1.16 -0.13 0.00 -0.60 0.00 0.00 54.58 52.69 2k1f n ASN 65 Cb 0.83 -0.00 0.09 0.00 -0.53 0.00 0.00 39.78 40.17 2k1f n ASN 65 CO 0.00 0.00 0.00 -0.67 1.40 0.00 0.00 177.26 177.99 2k1f n ASP 66 N -0.69 0.08 -4.13 1.20 -0.08 -1.20 -4.69 116.55 107.03 2k1f n ASP 66 Ca 0.22 -1.23 -0.27 0.00 -1.51 0.00 0.00 54.79 52.00 2k1f n ASP 66 Cb 0.17 -0.44 -0.16 0.00 2.34 0.00 0.00 41.12 43.02 2k1f n ASP 66 CO 0.00 0.00 0.00 0.42 0.12 0.00 0.00 177.20 177.74 2k1f s THR 67 N -2.23 1.51 -2.00 5.18 -4.23 -1.26 -3.85 115.64 108.75 2k1f s THR 67 Ca 0.33 -0.74 0.23 0.00 -1.18 0.00 0.00 61.69 60.33 2k1f s THR 67 Cb -0.01 -1.31 0.65 0.00 1.34 0.00 0.00 72.50 73.18 2k1f s THR 67 CO 0.23 0.43 1.80 -0.81 -0.54 0.00 0.00 174.62 175.73 2k1f n PRO 68 N 3.31 0.85 0.01 3.99 -0.04 -1.26 -1.92 135.00 139.95 2k1f n PRO 68 Ca -0.19 0.00 -0.18 0.00 -0.04 0.00 0.00 63.50 63.09 2k1f n PRO 68 Cb 0.53 -1.42 -0.10 0.00 -0.04 0.00 0.00 33.50 32.47 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 1.34 -0.08 0.52 1.35 -1.92 -2.07 112.91 112.05 2k1f h THR 69 Ca 0.00 -2.09 0.00 0.00 -0.55 0.00 0.00 66.41 63.77 2k1f h THR 69 Cb 0.00 2.37 -0.00 0.00 -1.73 0.00 0.00 68.15 68.79 2k1f h THR 69 CO 0.00 0.64 0.05 -1.28 -0.25 0.00 0.00 175.52 174.68 2k1f h SER 70 N 0.22 0.09 1.08 5.36 0.87 -1.81 -2.99 113.55 116.37 2k1f h SER 70 Ca -0.09 -0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.46 2k1f h SER 70 Cb 1.46 -0.02 0.00 0.00 -0.44 0.00 0.00 62.40 63.39 2k1f h SER 70 CO 0.16 0.07 0.00 -0.07 -0.53 0.00 0.00 176.83 176.46 2k1f h LEU 71 N 0.10 0.00 -1.91 2.23 3.38 -1.62 -3.48 115.31 114.01 2k1f h LEU 71 Ca 0.03 0.00 -0.39 0.00 0.09 0.00 0.00 57.88 57.61 2k1f h LEU 71 Cb -0.00 0.00 0.09 0.00 0.09 0.00 0.00 40.66 40.84 2k1f h LEU 71 CO -0.01 0.00 -0.83 -0.62 0.09 0.00 0.00 178.44 177.07 2k1f n GLU 72 N -2.98 -4.77 -3.60 1.13 1.02 -0.80 -5.02 120.64 105.61 2k1f n GLU 72 Ca 0.01 0.67 -0.31 0.00 -0.02 0.00 0.00 57.16 57.51 2k1f n GLU 72 Cb 0.32 -5.29 -0.05 0.00 -0.02 0.00 0.00 31.44 26.41 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 -5.74 3.64 0.00 3.49 -1.94 -1.06 -5.06 119.30 112.63 2k1f s MET 73 Ca 0.07 -0.04 0.00 0.00 -1.71 0.00 0.00 55.69 54.01 2k1f s MET 73 Cb -0.02 -2.79 0.00 0.00 2.01 0.00 0.00 34.83 34.03 2k1f s MET 73 CO 0.79 0.41 0.00 -0.85 -0.01 0.00 0.00 175.02 175.37 2k1f n GLU 74 N -0.11 0.00 -4.22 2.03 0.28 -1.26 -4.93 120.64 112.43 2k1f n GLU 74 Ca -0.02 0.00 -0.15 0.00 -0.16 0.00 0.00 57.16 56.83 2k1f n GLU 74 Cb 0.52 0.00 -0.11 0.00 1.43 0.00 0.00 31.44 33.29 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 0.66 0.97 0.00 3.44 4.04 -1.26 -4.87 118.70 121.68 2k1f s GLU 75 Ca 0.00 -1.28 0.00 0.00 0.04 0.00 0.00 54.97 53.73 2k1f s GLU 75 Cb 0.00 -0.67 0.00 0.00 0.02 0.00 0.00 34.13 33.48 2k1f s GLU 75 CO 0.00 0.11 0.00 0.41 -1.84 0.00 0.00 175.26 173.94 2k1f n GLY 76 N 0.30 0.86 3.81 -3.83 0.00 -1.04 -4.98 105.19 100.30 2k1f n GLY 76 Ca -0.14 -0.56 -0.33 0.00 0.00 0.00 0.00 46.02 44.99 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 -2.43 5.89 -0.41 1.61 -1.08 -0.60 -4.92 116.67 114.71 2k1f s ASP 77 Ca 0.00 1.80 0.04 0.00 -0.52 0.00 0.00 52.55 53.87 2k1f s ASP 77 Cb 0.00 -2.53 0.17 0.00 -1.46 0.00 0.00 42.92 39.10 2k1f s ASP 77 CO 0.00 -1.10 0.37 0.42 0.52 0.00 0.00 175.17 175.38 2k1f s THR 78 N -2.45 0.17 -0.21 1.71 -4.23 -1.25 -1.29 115.64 108.08 2k1f s THR 78 Ca 0.63 -2.37 -0.17 0.00 -1.18 0.00 0.00 61.69 58.60 2k1f s THR 78 Cb -0.15 -1.10 -0.03 0.00 1.34 0.00 0.00 72.50 72.55 2k1f s THR 78 CO 0.36 -1.08 0.47 -0.51 -0.54 0.00 0.00 174.62 173.32 2k1f s ILE 79 N 0.26 5.13 -0.08 2.99 2.07 -0.38 -4.67 121.20 126.54 2k1f s ILE 79 Ca 0.31 0.85 -0.16 0.00 -1.41 0.00 0.00 60.65 60.24 2k1f s ILE 79 Cb 0.01 -3.80 -0.05 0.00 0.13 0.00 0.00 42.46 38.75 2k1f s ILE 79 CO -0.16 0.19 0.43 -1.83 -1.91 0.00 0.00 174.94 171.65 2k1f s GLU 80 N 1.65 4.17 -0.14 3.50 4.04 -0.64 -0.90 118.70 130.39 2k1f s GLU 80 Ca 0.22 0.39 0.02 0.00 0.04 0.00 0.00 54.97 55.64 2k1f s GLU 80 Cb -0.15 -3.35 0.01 0.00 0.02 0.00 0.00 34.13 30.65 2k1f s GLU 80 CO 0.09 0.37 -0.21 0.08 -1.84 0.00 0.00 175.26 173.76 2k1f s VAL 81 N -0.06 2.17 -0.39 1.83 1.01 -0.17 -0.79 120.40 124.00 2k1f s VAL 81 Ca 0.24 -0.94 -0.12 0.00 0.00 0.00 0.00 61.98 61.16 2k1f s VAL 81 Cb -0.15 -1.87 0.03 0.00 0.00 0.00 0.00 36.38 34.39 2k1f s VAL 81 CO 0.11 0.54 0.24 -0.47 0.00 0.00 0.00 175.10 175.52 2k1f s TYR 82 N 0.81 3.25 0.67 5.22 6.14 -0.29 -0.28 117.35 132.86 2k1f s TYR 82 Ca -0.07 -0.96 -0.05 0.00 0.64 0.00 0.00 57.07 56.63 2k1f s TYR 82 Cb -0.16 -2.54 0.05 0.00 0.42 0.00 0.00 41.96 39.74 2k1f s TYR 82 CO -0.01 -0.67 0.96 -1.14 0.64 0.00 0.00 175.55 175.33 2k1f s GLN 83 N 1.57 2.29 0.91 4.97 0.74 -1.26 -1.67 119.66 127.20 2k1f s GLN 83 Ca 0.03 -0.35 -0.12 0.00 0.05 0.00 0.00 55.36 54.96 2k1f s GLN 83 Cb -0.20 -2.24 0.13 0.00 1.10 0.00 0.00 33.01 31.81 2k1f s GLN 83 CO 0.07 -1.12 1.10 1.14 -0.55 0.00 0.00 175.29 175.94 2k1f s GLN 84 N -5.14 1.19 0.65 1.67 -2.07 -1.24 -4.92 119.66 109.80 2k1f s GLN 84 Ca 0.59 0.56 -0.03 0.00 -1.82 0.00 0.00 55.36 54.66 2k1f s GLN 84 Cb -0.11 -1.82 0.06 0.00 -1.09 0.00 0.00 33.01 30.05 2k1f s GLN 84 CO 0.43 -2.22 0.93 -1.14 -1.32 0.00 0.00 175.29 171.97 2k1f s GLN 85 N -5.08 2.26 -0.14 9.60 0.74 -1.26 -4.79 119.66 121.00 2k1f s GLN 85 Ca 0.63 -0.52 -0.02 0.00 0.05 0.00 0.00 55.36 55.51 2k1f s GLN 85 Cb -0.16 -2.30 0.00 0.00 1.10 0.00 0.00 33.01 31.65 2k1f s GLN 85 CO 0.56 -1.07 0.15 2.41 -0.55 0.00 0.00 175.29 176.78 2k1f n THR 86 N -2.71 -3.52 0.00 -0.34 -1.04 -1.26 -5.07 114.28 100.34 2k1f n THR 86 Ca 0.09 0.05 0.00 0.00 -2.04 0.00 0.00 64.05 62.15 2k1f n THR 86 Cb 0.60 -4.49 0.00 0.00 -1.82 0.00 0.00 70.33 64.62 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 1.61 0.00 3.41 0.00 -1.26 -5.28 105.19 102.79 2k1f n GLY 87 Ca 0.01 0.10 0.00 0.00 0.00 0.00 0.00 46.02 46.13 2k1f n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93