#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 -4.56 7.83 2.88 -1.26 -4.16 113.62 114.34 2k1f n SER 2 Ca 0.00 0.00 -0.39 0.00 -1.33 0.00 0.00 58.87 57.15 2k1f n SER 2 Cb 0.00 0.00 -0.03 0.00 -0.75 0.00 0.00 64.21 63.43 2k1f n SER 2 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 2k1f s ASP 3 N -4.00 6.30 0.34 -3.46 -1.08 -1.26 -4.94 116.67 108.57 2k1f s ASP 3 Ca 0.00 -1.49 0.03 0.00 -0.52 0.00 0.00 52.55 50.57 2k1f s ASP 3 Cb 0.00 -2.57 -0.04 0.00 -1.46 0.00 0.00 42.92 38.85 2k1f s ASP 3 CO 0.00 -1.70 0.11 -0.70 0.52 0.00 0.00 175.17 173.40 2k1f s GLU 4 N 5.22 1.69 0.00 4.34 2.12 -1.26 -5.05 118.70 125.76 2k1f s GLU 4 Ca 0.52 -1.97 0.06 0.00 0.36 0.00 0.00 54.97 53.94 2k1f s GLU 4 Cb -0.00 -0.52 0.37 0.00 0.26 0.00 0.00 34.13 34.23 2k1f s GLU 4 CO -0.05 -0.35 1.15 0.36 -0.54 0.00 0.00 175.26 175.83 2k1f n LYS 5 N -0.70 0.90 -0.44 4.30 2.85 -1.26 -3.49 118.16 120.32 2k1f n LYS 5 Ca -0.02 0.00 0.06 0.00 -1.05 0.00 0.00 58.31 57.29 2k1f n LYS 5 Cb 0.66 -1.11 0.19 0.00 -0.65 0.00 0.00 35.03 34.12 2k1f n LYS 5 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 2k1f n LYS 6 N -0.61 1.70 -3.13 -1.58 5.02 -1.26 -4.52 118.16 113.78 2k1f n LYS 6 Ca 0.05 -2.98 -0.41 0.00 -2.02 0.00 0.00 58.31 52.95 2k1f n LYS 6 Cb 0.02 -1.65 -0.01 0.00 -0.02 0.00 0.00 35.03 33.38 2k1f n LYS 6 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2k1f n GLY 7 N -1.15 4.97 1.57 0.72 0.00 -1.23 -4.77 105.19 105.30 2k1f n GLY 7 Ca 0.21 -2.67 -0.00 0.00 0.00 0.00 0.00 46.02 43.55 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 1.45 -3.12 3.84 -0.02 0.00 -1.26 -5.08 105.19 101.00 2k1f n GLY 8 Ca 0.26 -0.23 -0.30 0.00 0.00 0.00 0.00 46.02 45.76 2k1f n GLY 8 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2k1f s GLU 9 N -1.01 0.28 0.12 1.61 2.02 -1.26 -4.99 118.70 115.47 2k1f s GLU 9 Ca -0.02 -0.27 -0.29 0.00 0.02 0.00 0.00 54.97 54.42 2k1f s GLU 9 Cb 0.00 -1.79 -0.08 0.00 0.10 0.00 0.00 34.13 32.36 2k1f s GLU 9 CO 0.06 -2.68 1.61 1.15 0.02 0.00 0.00 175.26 175.42 2k1f h THR 10 N -1.83 0.28 -2.11 3.63 2.02 -1.98 -3.46 112.91 109.45 2k1f h THR 10 Ca -0.45 0.00 0.04 0.00 0.77 0.00 0.00 66.41 66.77 2k1f h THR 10 Cb 1.26 0.28 -0.18 0.00 -1.74 0.00 0.00 68.15 67.76 2k1f h THR 10 CO 0.40 0.00 0.40 -0.70 0.37 0.00 0.00 175.52 175.98 2k1f s GLU 11 N -5.99 0.88 -0.48 6.66 2.12 -1.26 -5.14 118.70 115.49 2k1f s GLU 11 Ca -0.16 -0.07 0.06 0.00 0.36 0.00 0.00 54.97 55.16 2k1f s GLU 11 Cb 0.08 0.41 0.26 0.00 0.26 0.00 0.00 34.13 35.14 2k1f s GLU 11 CO 0.64 -0.33 0.96 1.58 -0.54 0.00 0.00 175.26 177.57 2k1f n HIS 12 N 0.28 -3.20 -0.87 5.30 -0.00 -1.26 -4.79 115.22 110.67 2k1f n HIS 12 Ca -0.13 -1.84 -0.32 0.00 0.46 0.00 0.00 57.72 55.89 2k1f n HIS 12 Cb 0.60 1.58 0.15 0.00 -0.12 0.00 0.00 29.99 32.20 2k1f n HIS 12 CO 0.00 0.00 0.00 0.44 0.46 0.00 0.00 176.34 177.24 2k1f n ILE 13 N 1.30 0.87 -4.28 3.57 -5.35 -0.31 -4.61 119.36 110.55 2k1f n ILE 13 Ca 0.08 -0.11 -0.35 0.00 -0.27 0.00 0.00 62.75 62.10 2k1f n ILE 13 Cb 0.65 -1.04 -0.09 0.00 -1.74 0.00 0.00 39.64 37.43 2k1f n ILE 13 CO 0.00 0.00 0.00 0.20 -1.76 0.00 0.00 176.55 174.99 2k1f s ASN 14 N -2.34 5.41 0.13 7.28 0.02 -1.26 -0.89 114.94 123.29 2k1f s ASN 14 Ca 0.69 0.17 0.07 0.00 -1.02 0.00 0.00 52.86 52.77 2k1f s ASN 14 Cb -0.26 -1.54 -0.04 0.00 0.02 0.00 0.00 41.25 39.43 2k1f s ASN 14 CO 0.56 0.36 -0.17 -0.76 0.02 0.00 0.00 177.10 177.11 2k1f s LEU 15 N -1.07 2.37 -0.05 0.60 1.02 -0.22 -2.43 118.68 118.91 2k1f s LEU 15 Ca 0.15 -0.77 0.06 0.00 0.02 0.00 0.00 54.13 53.58 2k1f s LEU 15 Cb -0.11 -0.74 -0.01 0.00 0.02 0.00 0.00 46.19 45.35 2k1f s LEU 15 CO 0.05 -0.04 -0.23 -0.54 0.02 0.00 0.00 176.35 175.61 2k1f s LYS 16 N -2.41 2.29 -0.25 1.70 1.02 -0.10 -1.39 119.74 120.61 2k1f s LYS 16 Ca 0.09 -0.81 0.01 0.00 0.02 0.00 0.00 55.97 55.28 2k1f s LYS 16 Cb -0.07 -1.96 0.04 0.00 -0.52 0.00 0.00 37.83 35.32 2k1f s LYS 16 CO 0.05 0.34 -0.10 0.54 -0.92 0.00 0.00 175.35 175.26 2k1f s VAL 17 N -0.12 2.43 -0.51 3.17 0.11 0.25 -0.82 120.40 124.92 2k1f s VAL 17 Ca -0.03 -1.35 -0.19 0.00 -2.93 0.00 0.00 61.98 57.48 2k1f s VAL 17 Cb -0.13 -2.31 0.06 0.00 -1.53 0.00 0.00 36.38 32.47 2k1f s VAL 17 CO 0.03 0.10 0.60 -0.76 -3.33 0.00 0.00 175.10 171.75 2k1f s LEU 18 N 1.20 5.09 -0.11 2.54 1.43 -0.01 -2.05 118.68 126.77 2k1f s LEU 18 Ca -0.04 -1.01 -0.19 0.00 -1.03 0.00 0.00 54.13 51.85 2k1f s LEU 18 Cb -0.18 -2.40 -0.04 0.00 0.03 0.00 0.00 46.19 43.60 2k1f s LEU 18 CO -0.06 -0.88 0.53 -0.83 0.23 0.00 0.00 176.35 175.34 2k1f s GLY 19 N 2.77 2.44 0.54 -3.19 0.00 0.00 -0.56 107.32 109.33 2k1f s GLY 19 Ca 0.13 -0.12 0.30 0.00 0.00 0.00 0.00 44.72 45.04 2k1f s GLY 19 CO 0.11 0.88 2.09 -1.61 0.00 0.00 0.00 173.10 174.57 2k1f h GLN 20 N 6.76 0.00 -2.20 2.90 5.75 -1.30 -1.83 115.11 125.18 2k1f h GLN 20 Ca -0.41 0.00 -0.04 0.00 -0.15 0.00 0.00 58.65 58.05 2k1f h GLN 20 Cb 1.18 0.00 -0.02 0.00 1.07 0.00 0.00 27.48 29.72 2k1f h GLN 20 CO 0.76 0.09 0.02 -0.25 -2.65 0.00 0.00 178.83 176.79 2k1f n ASP 21 N -3.49 2.73 0.00 -0.69 9.92 -1.26 -4.81 116.55 118.94 2k1f n ASP 21 Ca -0.02 -1.84 0.00 0.00 -0.53 0.00 0.00 54.79 52.40 2k1f n ASP 21 Cb 0.23 -0.64 0.00 0.00 -0.64 0.00 0.00 41.12 40.07 2k1f n ASP 21 CO 0.00 0.00 0.00 -3.20 0.13 0.00 0.00 177.20 174.13 2k1f n ASN 22 N 2.16 0.00 -4.61 -2.24 2.85 -0.70 -4.94 115.26 107.78 2k1f n ASN 22 Ca 0.09 0.00 -0.43 0.00 -0.11 0.00 0.00 54.58 54.13 2k1f n ASN 22 Cb 0.35 -0.11 -0.03 0.00 1.24 0.00 0.00 39.78 41.24 2k1f n ASN 22 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 2k1f s ALA 23 N -0.11 3.10 -0.22 5.20 0.00 -1.16 -4.83 121.76 123.73 2k1f s ALA 23 Ca 0.00 0.33 -0.09 0.00 0.00 0.00 0.00 51.96 52.20 2k1f s ALA 23 Cb 0.00 -3.92 -0.04 0.00 0.00 0.00 0.00 23.12 19.15 2k1f s ALA 23 CO 0.00 -2.25 0.11 0.08 0.00 0.00 0.00 175.76 173.69 2k1f s VAL 24 N 5.86 4.94 -0.00 0.00 1.01 -1.26 -0.82 120.40 130.13 2k1f s VAL 24 Ca 0.74 0.03 0.02 0.00 0.00 0.00 0.00 61.98 62.77 2k1f s VAL 24 Cb -0.23 -3.27 -0.01 0.00 0.00 0.00 0.00 36.38 32.87 2k1f s VAL 24 CO 0.31 0.39 -0.07 -0.69 0.00 0.00 0.00 175.10 175.04 2k1f s VAL 25 N 0.91 0.52 0.13 2.92 1.01 -0.87 -5.03 120.40 119.99 2k1f s VAL 25 Ca 0.05 -0.32 0.05 0.00 0.00 0.00 0.00 61.98 61.76 2k1f s VAL 25 Cb -0.13 -0.44 -0.04 0.00 0.00 0.00 0.00 36.38 35.76 2k1f s VAL 25 CO 0.03 0.12 0.08 -1.10 0.00 0.00 0.00 175.10 174.23 2k1f s GLN 26 N -0.22 2.77 0.19 2.72 -0.21 -1.26 -0.58 119.66 123.06 2k1f s GLN 26 Ca 0.02 -0.85 -0.09 0.00 0.02 0.00 0.00 55.36 54.46 2k1f s GLN 26 Cb -0.03 -2.61 -0.01 0.00 1.00 0.00 0.00 33.01 31.36 2k1f s GLN 26 CO -0.00 0.51 0.32 -0.59 -2.12 0.00 0.00 175.29 173.41 2k1f s PHE 27 N -1.59 0.47 0.08 0.91 -0.12 -0.49 -4.99 117.98 112.25 2k1f s PHE 27 Ca 0.29 -0.81 0.08 0.00 -0.05 0.00 0.00 56.93 56.44 2k1f s PHE 27 Cb -0.11 -0.04 -0.04 0.00 -0.63 0.00 0.00 43.02 42.20 2k1f s PHE 27 CO 0.22 -0.79 -0.15 0.15 -0.05 0.00 0.00 175.22 174.60 2k1f s LYS 28 N -4.00 2.00 0.34 1.99 1.02 -1.26 -1.05 119.74 118.78 2k1f s LYS 28 Ca 0.21 -1.05 0.07 0.00 0.02 0.00 0.00 55.97 55.22 2k1f s LYS 28 Cb 0.03 -2.21 -0.03 0.00 -0.52 0.00 0.00 37.83 35.10 2k1f s LYS 28 CO 0.04 0.51 0.31 1.51 -0.92 0.00 0.00 175.35 176.80 2k1f n ILE 29 N 1.06 0.00 -4.98 2.17 3.06 -0.07 -4.96 119.36 115.64 2k1f n ILE 29 Ca -0.15 -2.43 -0.32 0.00 -2.50 0.00 0.00 62.75 57.35 2k1f n ILE 29 Cb 0.52 1.23 -0.14 0.00 0.54 0.00 0.00 39.64 41.80 2k1f n ILE 29 CO 0.00 0.00 0.00 -0.54 -2.50 0.00 0.00 176.55 173.51 2k1f s LYS 30 N -3.33 2.55 0.00 9.51 1.02 -1.26 -1.16 119.74 127.06 2k1f s LYS 30 Ca 0.40 -0.75 0.17 0.00 0.02 0.00 0.00 55.97 55.81 2k1f s LYS 30 Cb 0.02 -2.34 0.83 0.00 -0.52 0.00 0.00 37.83 35.82 2k1f s LYS 30 CO 0.28 0.54 1.50 1.17 -0.92 0.00 0.00 175.35 177.93 2k1f n LYS 31 N 2.53 0.21 0.28 1.68 4.81 -1.26 -1.07 118.16 125.32 2k1f n LYS 31 Ca -0.17 0.14 0.15 0.00 -0.87 0.00 0.00 58.31 57.55 2k1f n LYS 31 Cb 0.52 -1.50 0.80 0.00 0.02 0.00 0.00 35.03 34.87 2k1f n LYS 31 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 2k1f h HIS 32 N 0.00 0.00 -3.42 5.64 3.86 -2.00 -3.42 115.15 115.82 2k1f h HIS 32 Ca 0.00 0.00 -0.55 0.00 -1.16 0.00 0.00 60.37 58.66 2k1f h HIS 32 Cb 0.18 0.00 -0.04 0.00 1.06 0.00 0.00 27.41 28.61 2k1f h HIS 32 CO 0.00 0.08 0.21 0.99 0.86 0.00 0.00 177.93 180.07 2k1f s THR 33 N -4.17 4.84 0.82 2.45 2.01 -0.24 -5.02 115.64 116.34 2k1f s THR 33 Ca -0.03 1.72 -0.12 0.00 0.31 0.00 0.00 61.69 63.57 2k1f s THR 33 Cb 0.13 -4.16 0.08 0.00 0.01 0.00 0.00 72.50 68.56 2k1f s THR 33 CO 0.56 0.27 1.10 -2.16 -0.69 0.00 0.00 174.62 173.70 2k1f s PRO 34 N 0.48 1.90 0.09 4.92 0.04 -1.26 -4.63 135.00 136.54 2k1f s PRO 34 Ca 0.42 0.65 -0.14 0.00 0.04 0.00 0.00 61.00 61.97 2k1f s PRO 34 Cb -0.20 -1.90 -0.15 0.00 0.04 0.00 0.00 34.50 32.29 2k1f s PRO 34 CO 0.23 -1.75 1.30 -0.07 0.04 0.00 0.00 177.00 176.75 2k1f h LEU 35 N -1.18 0.85 -0.69 -3.56 -0.00 -1.71 -3.33 115.31 105.69 2k1f h LEU 35 Ca -0.48 -0.61 0.14 0.00 -0.00 0.00 0.00 57.88 56.93 2k1f h LEU 35 Cb 1.27 -0.25 -0.10 0.00 -0.00 0.00 0.00 40.66 41.59 2k1f h LEU 35 CO 0.59 1.32 0.18 -0.09 -0.00 0.00 0.00 178.44 180.44 2k1f h ARG 36 N 0.43 0.29 -0.79 1.13 2.43 -1.87 -1.93 114.38 114.06 2k1f h ARG 36 Ca -0.04 -0.02 0.09 0.00 -0.81 0.00 0.00 59.98 59.21 2k1f h ARG 36 Cb 1.28 -0.07 -0.07 0.00 -0.42 0.00 0.00 29.97 30.69 2k1f h ARG 36 CO 0.14 0.19 0.44 -0.22 -1.51 0.00 0.00 179.97 179.01 2k1f h LYS 37 N 0.30 0.73 -0.30 0.20 3.11 -1.92 -0.73 116.57 117.97 2k1f h LYS 37 Ca 0.38 -0.04 -0.04 0.00 -2.81 0.00 0.00 60.65 58.13 2k1f h LYS 37 Cb 0.60 -0.16 -0.01 0.00 -1.00 0.00 0.00 32.23 31.66 2k1f h LYS 37 CO -0.45 0.48 0.02 1.25 -2.81 0.00 0.00 179.45 177.94 2k1f h LEU 38 N 0.75 0.50 -0.11 5.20 6.46 -1.52 -2.51 115.31 124.07 2k1f h LEU 38 Ca 0.38 -0.29 -0.01 0.00 -0.12 0.00 0.00 57.88 57.84 2k1f h LEU 38 Cb 0.35 -0.13 -0.00 0.00 -0.73 0.00 0.00 40.66 40.14 2k1f h LEU 38 CO -0.25 0.66 0.05 0.24 -0.62 0.00 0.00 178.44 178.52 2k1f h MET 39 N 0.31 0.16 -0.46 1.25 2.86 -0.91 0.69 114.93 118.83 2k1f h MET 39 Ca 0.09 -0.03 -0.02 0.00 -2.06 0.00 0.00 59.70 57.68 2k1f h MET 39 Cb 0.40 -0.03 -0.02 0.00 0.06 0.00 0.00 31.60 32.01 2k1f h MET 39 CO 0.01 0.26 0.22 -0.91 1.06 0.00 0.00 176.91 177.56 2k1f h ASN 40 N 0.03 0.57 0.11 1.22 -0.26 -1.22 -0.93 115.58 115.10 2k1f h ASN 40 Ca 0.04 -0.05 -0.01 0.00 -0.56 0.00 0.00 56.30 55.72 2k1f h ASN 40 Cb 0.16 -0.15 0.00 0.00 -1.06 0.00 0.00 38.32 37.27 2k1f h ASN 40 CO -0.00 0.49 -0.05 0.00 -1.06 0.00 0.00 177.43 176.80 2k1f h ALA 41 N 1.60 -0.15 -0.16 -0.83 0.00 -1.29 -3.22 119.26 115.21 2k1f h ALA 41 Ca 0.16 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 2k1f h ALA 41 Cb 0.07 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 2k1f h ALA 41 CO -0.02 -0.43 0.10 1.88 0.00 0.00 0.00 179.25 180.78 2k1f h TYR 42 N -0.47 0.21 0.20 0.00 -1.99 -0.46 0.03 116.97 114.50 2k1f h TYR 42 Ca -0.02 0.00 -0.01 0.00 2.00 0.00 0.00 58.73 60.70 2k1f h TYR 42 Cb 0.38 -0.07 0.00 0.00 2.00 0.00 0.00 36.73 39.04 2k1f h TYR 42 CO 0.03 0.17 -0.10 0.00 -0.00 0.00 0.00 178.16 178.26 2k1f h ASP 44 N -0.40 0.00 -0.35 0.00 5.19 -1.60 0.18 116.42 119.43 2k1f h ASP 44 Ca -0.03 0.00 -0.13 0.00 -0.62 0.00 0.00 57.03 56.25 2k1f h ASP 44 Cb 0.31 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 39.81 2k1f h ASP 44 CO 0.05 0.48 -0.29 -0.09 -3.12 0.00 0.00 179.24 176.27 2k1f h ARG 45 N 0.00 0.81 0.32 3.56 9.65 -0.99 -3.25 114.38 124.48 2k1f h ARG 45 Ca -0.00 -0.41 -0.02 0.00 -1.10 0.00 0.00 59.98 58.45 2k1f h ARG 45 Cb 1.10 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 29.68 2k1f h ARG 45 CO 0.06 1.04 -0.15 0.00 2.80 0.00 0.00 179.97 183.72 2k1f h ALA 46 N 0.76 -0.42 0.00 2.80 0.00 -1.39 -3.49 119.26 117.52 2k1f h ALA 46 Ca 0.06 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.81 2k1f h ALA 46 Cb 0.86 0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.81 2k1f h ALA 46 CO 0.07 -0.62 0.00 0.41 0.00 0.00 0.00 179.25 179.11 2k1f n GLY 47 N -0.64 0.80 3.20 0.00 0.00 0.53 -5.11 105.19 103.97 2k1f n GLY 47 Ca -0.10 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.80 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 1.84 -0.10 0.99 0.05 -0.59 -5.01 118.68 115.85 2k1f s LEU 48 Ca 0.00 -1.22 -0.20 0.00 0.05 0.00 0.00 54.13 52.76 2k1f s LEU 48 Cb 0.00 0.15 -0.04 0.00 -2.05 0.00 0.00 46.19 44.25 2k1f s LEU 48 CO 0.00 -0.68 0.56 -0.44 -0.55 0.00 0.00 176.35 175.24 2k1f s SER 49 N -3.12 6.79 0.44 1.48 0.01 -1.26 -4.39 113.70 113.64 2k1f s SER 49 Ca 0.26 0.94 0.13 0.00 1.31 0.00 0.00 55.95 58.60 2k1f s SER 49 Cb 0.07 -2.33 1.02 0.00 0.21 0.00 0.00 66.02 64.99 2k1f s SER 49 CO 0.04 -0.05 2.00 -0.03 0.41 0.00 0.00 173.24 175.62 2k1f h MET 50 N 6.75 0.39 -0.14 12.44 4.05 -1.94 -2.77 114.93 133.70 2k1f h MET 50 Ca -0.41 -0.02 0.04 0.00 -0.28 0.00 0.00 59.70 59.03 2k1f h MET 50 Cb 1.18 -0.09 -0.01 0.00 -0.80 0.00 0.00 31.60 31.89 2k1f h MET 50 CO 0.76 0.26 0.19 1.96 0.23 0.00 0.00 176.91 180.30 2k1f h GLN 51 N 0.40 0.00 0.00 0.39 4.20 -2.04 -1.42 115.11 116.64 2k1f h GLN 51 Ca 0.24 0.00 -0.09 0.00 0.06 0.00 0.00 58.65 58.86 2k1f h GLN 51 Cb 0.42 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.19 2k1f h GLN 51 CO -0.06 0.00 -0.43 -0.39 -0.67 0.00 0.00 178.83 177.28 2k1f h VAL 52 N 0.00 0.75 -3.09 -0.54 -1.51 -1.88 -3.44 116.25 106.53 2k1f h VAL 52 Ca 0.07 -2.03 -0.69 0.00 -1.23 0.00 0.00 66.70 62.82 2k1f h VAL 52 Cb 0.44 2.35 -0.19 0.00 -2.13 0.00 0.00 31.29 31.76 2k1f h VAL 52 CO -0.00 0.42 0.08 -0.69 -1.23 0.00 0.00 177.57 176.15 2k1f s VAL 53 N -3.02 4.85 -0.50 7.19 1.01 -0.54 -4.38 120.40 125.01 2k1f s VAL 53 Ca 0.04 -0.72 -0.15 0.00 0.00 0.00 0.00 61.98 61.15 2k1f s VAL 53 Cb 0.07 -4.38 0.10 0.00 0.00 0.00 0.00 36.38 32.17 2k1f s VAL 53 CO 0.73 -0.95 0.43 -0.13 0.00 0.00 0.00 175.10 175.18 2k1f s ARG 54 N 2.65 2.92 0.16 2.72 3.00 -1.15 -4.97 118.95 124.29 2k1f s ARG 54 Ca 0.13 -1.56 -0.16 0.00 0.00 0.00 0.00 55.73 54.14 2k1f s ARG 54 Cb -0.21 -4.17 -0.07 0.00 0.00 0.00 0.00 34.95 30.49 2k1f s ARG 54 CO 0.09 -1.18 0.60 -0.59 0.00 0.00 0.00 175.30 174.22 2k1f s PHE 55 N 1.59 3.63 0.05 -0.53 -0.12 -1.26 -0.42 117.98 120.92 2k1f s PHE 55 Ca 0.04 1.16 0.01 0.00 -0.05 0.00 0.00 56.93 58.09 2k1f s PHE 55 Cb -0.27 -2.44 -0.03 0.00 -0.63 0.00 0.00 43.02 39.65 2k1f s PHE 55 CO 0.04 0.42 -0.05 1.03 -0.05 0.00 0.00 175.22 176.61 2k1f s ARG 56 N -1.89 0.55 -0.01 1.99 3.00 -0.56 -4.61 118.95 117.42 2k1f s ARG 56 Ca 0.38 -0.91 0.00 0.00 0.00 0.00 0.00 55.73 55.20 2k1f s ARG 56 Cb -0.16 -0.09 0.01 0.00 0.00 0.00 0.00 34.95 34.72 2k1f s ARG 56 CO 0.20 -0.02 0.01 0.12 0.00 0.00 0.00 175.30 175.61 2k1f s PHE 57 N -2.28 0.04 -1.40 -0.53 5.36 0.39 -2.22 117.98 117.33 2k1f s PHE 57 Ca -0.04 0.04 -0.09 0.00 -0.96 0.00 0.00 56.93 55.88 2k1f s PHE 57 Cb -0.04 -0.10 0.06 0.00 -0.34 0.00 0.00 43.02 42.60 2k1f s PHE 57 CO -0.03 -0.03 0.60 -3.47 -1.46 0.00 0.00 175.22 170.83 2k1f n ASP 58 N 3.46 -4.58 0.00 6.13 2.03 -1.26 -1.12 116.55 121.20 2k1f n ASP 58 Ca -0.18 -0.42 0.00 0.00 0.52 0.00 0.00 54.79 54.71 2k1f n ASP 58 Cb 0.56 -3.74 0.00 0.00 -0.72 0.00 0.00 41.12 37.23 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 -1.36 2.74 3.69 0.27 0.00 -1.26 -5.02 105.19 104.25 2k1f n GLY 59 Ca -0.03 -0.04 -0.23 0.00 0.00 0.00 0.00 46.02 45.72 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 0.00 2.32 0.91 1.61 -0.21 -0.28 -5.03 119.66 118.98 2k1f s GLN 60 Ca 0.00 -1.52 -0.12 0.00 0.02 0.00 0.00 55.36 53.74 2k1f s GLN 60 Cb 0.00 -2.15 0.13 0.00 1.00 0.00 0.00 33.01 32.00 2k1f s GLN 60 CO 0.00 0.21 1.11 -1.25 -2.12 0.00 0.00 175.29 173.24 2k1f s PRO 61 N -3.77 1.19 -0.01 2.91 0.04 -1.26 -0.46 135.00 133.64 2k1f s PRO 61 Ca 0.35 0.49 0.01 0.00 0.04 0.00 0.00 61.00 61.89 2k1f s PRO 61 Cb -0.04 -1.83 0.00 0.00 0.04 0.00 0.00 34.50 32.68 2k1f s PRO 61 CO 0.21 -2.20 -0.03 -1.50 0.04 0.00 0.00 177.00 173.51 2k1f s ILE 62 N -3.13 0.30 -0.19 0.56 1.10 -1.26 -4.78 121.20 113.79 2k1f s ILE 62 Ca 0.63 -0.13 -0.29 0.00 -0.51 0.00 0.00 60.65 60.35 2k1f s ILE 62 Cb -0.16 -0.27 0.00 0.00 0.15 0.00 0.00 42.46 42.18 2k1f s ILE 62 CO 0.55 0.10 1.04 0.20 -2.11 0.00 0.00 174.94 174.72 2k1f s ASN 63 N 0.07 7.14 0.00 4.50 0.01 -1.26 -4.96 114.94 120.44 2k1f s ASN 63 Ca -0.00 1.44 0.23 0.00 -0.71 0.00 0.00 52.86 53.81 2k1f s ASN 63 Cb -0.03 -2.54 1.11 0.00 0.41 0.00 0.00 41.25 40.19 2k1f s ASN 63 CO -0.00 -0.61 1.73 -1.84 -1.51 0.00 0.00 177.10 174.87 2k1f n GLU 64 N 5.93 0.27 0.09 -0.60 0.28 -1.26 -3.60 120.64 121.75 2k1f n GLU 64 Ca 0.11 0.08 -0.06 0.00 -0.16 0.00 0.00 57.16 57.13 2k1f n GLU 64 Cb 0.47 -1.50 -0.02 0.00 1.43 0.00 0.00 31.44 31.82 2k1f n GLU 64 CO 0.00 0.00 0.00 -0.97 -0.16 0.00 0.00 177.13 176.00 2k1f h ASN 65 N 0.00 0.05 -4.24 -1.84 -0.73 -1.99 -3.07 115.58 103.76 2k1f h ASN 65 Ca 0.00 -0.04 -0.47 0.00 1.87 0.00 0.00 56.30 57.66 2k1f h ASN 65 Cb 0.24 -0.01 0.13 0.00 0.27 0.00 0.00 38.32 38.94 2k1f h ASN 65 CO 0.00 0.90 0.31 -0.62 -0.37 0.00 0.00 177.43 177.64 2k1f s ASP 66 N -6.79 3.79 0.17 1.15 2.15 -1.24 -4.85 116.67 111.04 2k1f s ASP 66 Ca -0.00 1.08 0.08 0.00 0.43 0.00 0.00 52.55 54.14 2k1f s ASP 66 Cb 0.11 -1.71 -0.04 0.00 -0.30 0.00 0.00 42.92 40.98 2k1f s ASP 66 CO 0.81 -2.39 -0.07 0.42 -0.17 0.00 0.00 175.17 173.76 2k1f s THR 67 N -3.23 3.34 -1.17 1.71 -4.23 -1.26 -4.09 115.64 106.71 2k1f s THR 67 Ca 0.63 -1.55 0.21 0.00 -1.18 0.00 0.00 61.69 59.80 2k1f s THR 67 Cb -0.15 -2.65 0.26 0.00 1.34 0.00 0.00 72.50 71.30 2k1f s THR 67 CO 0.54 -0.08 1.69 -0.81 -0.54 0.00 0.00 174.62 175.42 2k1f n PRO 68 N 0.09 0.12 0.12 3.99 -0.04 -1.26 -1.67 135.00 136.35 2k1f n PRO 68 Ca -0.11 0.11 -0.02 0.00 -0.04 0.00 0.00 63.50 63.44 2k1f n PRO 68 Cb 0.55 -1.50 0.17 0.00 -0.04 0.00 0.00 33.50 32.68 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 1.41 0.06 0.52 1.35 -1.96 -2.11 112.91 112.18 2k1f h THR 69 Ca 0.00 -1.99 -0.00 0.00 -0.55 0.00 0.00 66.41 63.87 2k1f h THR 69 Cb 0.30 2.04 0.00 0.00 -1.73 0.00 0.00 68.15 68.76 2k1f h THR 69 CO 0.00 0.58 -0.03 0.28 -0.25 0.00 0.00 175.52 176.10 2k1f h SER 70 N 0.07 -0.07 -0.56 5.36 0.02 -1.73 -3.36 113.55 113.28 2k1f h SER 70 Ca -0.01 -0.55 -0.01 0.00 -0.84 0.00 0.00 61.79 60.38 2k1f h SER 70 Cb 1.06 0.02 -0.03 0.00 0.14 0.00 0.00 62.40 63.59 2k1f h SER 70 CO 0.08 0.57 0.32 -0.07 -1.14 0.00 0.00 176.83 176.59 2k1f h LEU 71 N -0.76 0.69 -1.54 5.07 3.38 -1.60 -3.48 115.31 117.07 2k1f h LEU 71 Ca -0.01 -0.08 -0.18 0.00 0.09 0.00 0.00 57.88 57.70 2k1f h LEU 71 Cb 0.62 -0.17 0.08 0.00 0.09 0.00 0.00 40.66 41.28 2k1f h LEU 71 CO 0.01 0.56 -0.39 -0.62 0.09 0.00 0.00 178.44 178.10 2k1f n GLU 72 N -4.63 -3.70 -1.66 1.13 1.02 -0.79 -5.07 120.64 106.94 2k1f n GLU 72 Ca 0.03 0.44 -0.31 0.00 -0.02 0.00 0.00 57.16 57.31 2k1f n GLU 72 Cb 0.07 -4.27 0.04 0.00 -0.02 0.00 0.00 31.44 27.27 2k1f n GLU 72 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2k1f s MET 73 N -5.01 3.03 0.33 3.49 0.23 -1.24 -5.09 119.30 115.04 2k1f s MET 73 Ca 0.10 0.84 0.08 0.00 -1.03 0.00 0.00 55.69 55.68 2k1f s MET 73 Cb -0.04 -2.01 -0.04 0.00 -1.53 0.00 0.00 34.83 31.21 2k1f s MET 73 CO 0.38 -1.00 0.17 -2.00 -2.03 0.00 0.00 175.02 170.53 2k1f s GLU 74 N -5.11 2.47 -0.48 3.16 2.12 -1.26 -5.01 118.70 114.59 2k1f s GLU 74 Ca 0.57 -1.46 -0.05 0.00 0.36 0.00 0.00 54.97 54.40 2k1f s GLU 74 Cb -0.13 -2.26 -0.10 0.00 0.26 0.00 0.00 34.13 31.90 2k1f s GLU 74 CO 0.54 0.14 2.20 -0.85 -0.54 0.00 0.00 175.26 176.76 2k1f n GLU 75 N -1.18 1.64 -0.13 4.30 0.00 -1.26 -3.40 120.64 120.62 2k1f n GLU 75 Ca -0.03 -1.03 0.00 0.00 0.00 0.00 0.00 57.16 56.09 2k1f n GLU 75 Cb 0.61 -2.13 0.00 0.00 0.00 0.00 0.00 31.44 29.91 2k1f n GLU 75 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2k1f n GLY 76 N 3.25 0.37 3.75 -1.84 0.00 -1.02 -4.15 105.19 105.55 2k1f n GLY 76 Ca 0.35 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.97 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 7.19 -0.27 1.61 1.11 -1.22 -4.64 116.67 120.46 2k1f s ASP 77 Ca 0.00 1.42 -0.25 0.00 0.18 0.00 0.00 52.55 53.90 2k1f s ASP 77 Cb 0.00 -2.46 0.00 0.00 1.07 0.00 0.00 42.92 41.54 2k1f s ASP 77 CO 0.00 0.05 0.87 0.42 1.18 0.00 0.00 175.17 177.68 2k1f s THR 78 N -0.18 4.77 -0.09 -1.27 -4.23 -1.26 -0.92 115.64 112.46 2k1f s THR 78 Ca 0.37 1.53 -0.10 0.00 -1.18 0.00 0.00 61.69 62.31 2k1f s THR 78 Cb -0.20 -4.18 -0.05 0.00 1.34 0.00 0.00 72.50 69.41 2k1f s THR 78 CO 0.22 -0.18 0.24 -0.51 -0.54 0.00 0.00 174.62 173.85 2k1f s ILE 79 N 3.00 5.34 0.01 2.99 2.07 0.00 -4.80 121.20 129.81 2k1f s ILE 79 Ca 0.36 0.43 -0.06 0.00 -1.41 0.00 0.00 60.65 59.98 2k1f s ILE 79 Cb -0.15 -3.52 -0.05 0.00 0.13 0.00 0.00 42.46 38.88 2k1f s ILE 79 CO 0.09 0.58 0.26 -1.83 -1.91 0.00 0.00 174.94 172.13 2k1f s GLU 80 N -0.83 3.56 -0.25 3.50 4.04 -0.94 -0.83 118.70 126.94 2k1f s GLU 80 Ca 0.17 -0.12 0.01 0.00 0.04 0.00 0.00 54.97 55.07 2k1f s GLU 80 Cb -0.13 -3.07 0.07 0.00 0.02 0.00 0.00 34.13 31.01 2k1f s GLU 80 CO 0.07 0.64 -0.01 0.08 -1.84 0.00 0.00 175.26 174.20 2k1f s VAL 81 N -1.32 1.43 -0.83 1.83 1.01 0.28 -1.50 120.40 121.30 2k1f s VAL 81 Ca 0.28 -1.33 -0.23 0.00 0.00 0.00 0.00 61.98 60.71 2k1f s VAL 81 Cb -0.13 -1.82 0.07 0.00 0.00 0.00 0.00 36.38 34.51 2k1f s VAL 81 CO 0.17 -0.26 1.18 -0.47 0.00 0.00 0.00 175.10 175.72 2k1f s TYR 82 N 1.41 2.68 0.59 5.22 6.14 0.45 -0.85 117.35 132.98 2k1f s TYR 82 Ca -0.01 -0.74 -0.12 0.00 0.64 0.00 0.00 57.07 56.84 2k1f s TYR 82 Cb -0.18 -4.45 -0.05 0.00 0.42 0.00 0.00 41.96 37.70 2k1f s TYR 82 CO -0.09 -1.76 1.01 -0.65 0.64 0.00 0.00 175.55 174.70 2k1f s GLN 83 N 4.24 3.68 -0.42 4.97 -1.52 -1.26 -2.91 119.66 126.43 2k1f s GLN 83 Ca 0.33 0.78 0.10 0.00 -1.95 0.00 0.00 55.36 54.61 2k1f s GLN 83 Cb -0.08 -2.11 0.32 0.00 -0.22 0.00 0.00 33.01 30.92 2k1f s GLN 83 CO 0.01 -0.48 0.72 0.00 -0.25 0.00 0.00 175.29 175.29 2k1f n GLN 84 N -2.45 1.36 0.00 2.91 10.64 -1.26 -4.90 117.38 123.69 2k1f n GLN 84 Ca 0.06 -3.66 0.00 0.00 -1.83 0.00 0.00 57.00 51.57 2k1f n GLN 84 Cb 0.54 -1.72 0.00 0.00 -0.86 0.00 0.00 30.24 28.20 2k1f n GLN 84 CO 0.00 0.00 0.00 0.94 -1.83 0.00 0.00 177.06 176.17 2k1f n GLN 85 N 0.48 0.00 -2.17 2.61 0.00 -1.26 -4.85 117.38 112.19 2k1f n GLN 85 Ca 0.25 0.00 -0.31 0.00 -0.00 0.00 0.00 57.00 56.94 2k1f n GLN 85 Cb 0.57 0.00 -0.04 0.00 0.00 0.00 0.00 30.24 30.77 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 0.00 3.54 -0.37 1.69 2.01 -1.26 -4.67 115.64 116.58 2k1f s THR 86 Ca 0.00 -0.35 0.09 0.00 0.31 0.00 0.00 61.69 61.74 2k1f s THR 86 Cb 0.00 -4.24 0.35 0.00 0.01 0.00 0.00 72.50 68.62 2k1f s THR 86 CO 0.00 -1.17 1.34 0.61 -0.69 0.00 0.00 174.62 174.71 2k1f n GLY 87 N 6.67 1.18 0.00 4.40 0.00 -1.26 -5.01 105.19 111.16 2k1f n GLY 87 Ca 0.35 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.26 2k1f n GLY 87 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93