#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krk s GLY 2 N 0.00 -0.92 -0.22 -5.12 0.00 -1.26 -5.14 107.32 94.66 2krk s GLY 2 Ca 0.00 1.87 -0.28 0.00 0.00 0.00 0.00 44.72 46.31 2krk s GLY 2 CO 0.00 3.69 0.98 -2.38 0.00 0.00 0.00 173.10 175.39 2krk s HIS 3 N 2.89 3.34 -0.21 1.90 0.00 -1.26 -5.03 115.29 116.93 2krk s HIS 3 Ca 0.14 1.39 -0.02 0.00 -3.00 0.00 0.00 55.06 53.57 2krk s HIS 3 Cb -0.10 -3.20 0.00 0.00 -4.00 0.00 0.00 32.58 25.28 2krk s HIS 3 CO -0.21 -0.44 -0.10 -1.01 -1.00 0.00 0.00 174.74 171.98 2krk s HIS 4 N 3.01 2.89 0.10 0.38 0.09 -1.26 -5.11 115.29 115.39 2krk s HIS 4 Ca 0.42 -1.23 -0.04 0.00 -0.00 0.00 0.00 55.06 54.20 2krk s HIS 4 Cb -0.15 -2.03 -0.03 0.00 -0.00 0.00 0.00 32.58 30.37 2krk s HIS 4 CO 0.07 -0.66 0.09 -1.01 -0.00 0.00 0.00 174.74 173.24 2krk s HIS 5 N 1.40 0.52 -0.46 1.40 0.09 -1.26 -5.12 115.29 111.85 2krk s HIS 5 Ca 0.05 -0.96 -0.29 0.00 -0.00 0.00 0.00 55.06 53.86 2krk s HIS 5 Cb -0.14 -0.29 0.02 0.00 -0.00 0.00 0.00 32.58 32.18 2krk s HIS 5 CO -0.07 -0.51 1.23 -1.01 -0.00 0.00 0.00 174.74 174.38 2krk s HIS 6 N -3.95 2.67 -0.11 1.40 4.02 -1.26 -5.00 115.29 113.06 2krk s HIS 6 Ca 0.13 0.69 -0.28 0.00 1.02 0.00 0.00 55.06 56.62 2krk s HIS 6 Cb 0.06 -4.41 -0.01 0.00 -1.02 0.00 0.00 32.58 27.20 2krk s HIS 6 CO -0.05 -1.51 0.95 -1.58 1.02 0.00 0.00 174.74 173.56 2krk s HIS 7 N 4.80 3.51 -0.77 1.40 5.65 -1.26 -4.98 115.29 123.63 2krk s HIS 7 Ca 0.52 1.50 -0.26 0.00 0.25 0.00 0.00 55.06 57.08 2krk s HIS 7 Cb -0.09 -3.12 0.00 0.00 -1.18 0.00 0.00 32.58 28.19 2krk s HIS 7 CO 0.32 -0.20 1.64 -1.01 -0.65 0.00 0.00 174.74 174.84 2krk s HIS 8 N 1.91 2.01 -0.32 3.88 0.09 -1.26 -4.79 115.29 116.81 2krk s HIS 8 Ca 0.46 0.25 0.22 0.00 -0.00 0.00 0.00 55.06 55.99 2krk s HIS 8 Cb -0.18 -4.34 -0.25 0.00 -0.00 0.00 0.00 32.58 27.82 2krk s HIS 8 CO 0.17 -2.08 0.67 0.45 -0.00 0.00 0.00 174.74 173.96 2krk n SER 9 N 11.38 0.34 -2.38 1.40 2.88 -1.26 -5.08 113.62 120.90 2krk n SER 9 Ca 0.21 -0.21 -0.04 0.00 -1.33 0.00 0.00 58.87 57.50 2krk n SER 9 Cb 0.50 1.53 -0.03 0.00 -0.75 0.00 0.00 64.21 65.46 2krk n SER 9 CO 0.00 0.00 0.00 1.41 -1.23 0.00 0.00 175.04 175.22 2krk n HIS 10 N -2.09 -3.96 -2.09 0.66 -0.00 -1.26 -4.93 115.22 101.55 2krk n HIS 10 Ca -0.01 2.32 -0.42 0.00 -0.00 0.00 0.00 57.72 59.60 2krk n HIS 10 Cb 0.50 -3.60 -0.03 0.00 -0.00 0.00 0.00 29.99 26.86 2krk n HIS 10 CO 0.00 0.00 0.00 -2.14 -0.00 0.00 0.00 176.34 174.20 2krk s PRO 11 N -0.74 4.26 1.04 -0.41 0.02 -1.26 -5.01 135.00 132.90 2krk s PRO 11 Ca -0.21 2.14 -0.11 0.00 0.02 0.00 0.00 61.00 62.84 2krk s PRO 11 Cb 0.01 -3.49 0.21 0.00 0.02 0.00 0.00 34.50 31.26 2krk s PRO 11 CO 0.55 -0.60 1.07 0.09 -0.33 0.00 0.00 177.00 177.78 2krk n ASN 12 N 5.06 -0.68 -0.01 2.53 4.13 -1.26 -4.60 115.26 120.44 2krk n ASN 12 Ca 0.14 0.14 -0.14 0.00 1.68 0.00 0.00 54.58 56.40 2krk n ASN 12 Cb 0.42 -1.37 -0.08 0.00 -1.54 0.00 0.00 39.78 37.20 2krk n ASN 12 CO 0.00 0.00 0.00 -0.08 0.28 0.00 0.00 177.26 177.46 2krk h GLU 13 N -2.27 -0.53 -0.08 3.52 4.81 -1.96 -1.07 114.58 116.99 2krk h GLU 13 Ca -0.52 0.04 -0.12 0.00 -0.13 0.00 0.00 59.36 58.62 2krk h GLU 13 Cb 1.30 0.12 -0.01 0.00 0.63 0.00 0.00 28.75 30.79 2krk h GLU 13 CO 0.45 -0.35 -0.51 1.49 -0.73 0.00 0.00 179.01 179.35 2krk h GLU 14 N -0.55 0.21 -0.04 1.92 4.81 -1.98 -1.91 114.58 117.04 2krk h GLU 14 Ca 0.05 -0.12 0.02 0.00 -0.13 0.00 0.00 59.36 59.18 2krk h GLU 14 Cb 0.67 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.04 2krk h GLU 14 CO -0.43 0.67 -0.06 0.00 -0.73 0.00 0.00 179.01 178.46 2krk h ALA 15 N 1.31 -0.03 -0.15 2.92 0.00 -1.69 0.37 119.26 121.99 2krk h ALA 15 Ca 0.01 0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.78 2krk h ALA 15 Cb 0.96 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 2krk h ALA 15 CO 0.08 -0.54 -0.56 0.07 0.00 0.00 0.00 179.25 178.30 2krk h ARG 16 N -0.09 0.44 -0.93 0.00 0.11 -1.23 -3.07 114.38 109.61 2krk h ARG 16 Ca 0.04 -0.28 0.01 0.00 0.10 0.00 0.00 59.98 59.84 2krk h ARG 16 Cb 0.15 0.03 -0.05 0.00 1.11 0.00 0.00 29.97 31.22 2krk h ARG 16 CO -0.10 0.88 0.61 1.25 0.10 0.00 0.00 179.97 182.72 2krk h LEU 17 N 0.34 1.07 -1.72 0.08 5.85 -1.00 -2.83 115.31 117.09 2krk h LEU 17 Ca 0.00 -0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.68 2krk h LEU 17 Cb 1.08 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 41.84 2krk h LEU 17 CO 0.10 0.78 0.04 -0.78 -0.34 0.00 0.00 178.44 178.24 2krk h ASP 18 N 1.26 0.19 -0.24 1.25 3.58 -0.16 0.46 116.42 122.76 2krk h ASP 18 Ca 0.34 -0.01 -0.02 0.00 0.42 0.00 0.00 57.03 57.76 2krk h ASP 18 Cb -0.14 -0.05 -0.01 0.00 1.72 0.00 0.00 39.33 40.85 2krk h ASP 18 CO -0.07 0.20 0.07 0.40 -2.88 0.00 0.00 179.24 176.96 2krk h ILE 19 N 0.21 1.20 -0.87 2.25 2.04 -1.53 -0.49 117.51 120.32 2krk h ILE 19 Ca 0.05 -0.63 0.01 0.00 1.00 0.00 0.00 64.86 65.29 2krk h ILE 19 Cb 0.09 1.16 -0.04 0.00 -0.74 0.00 0.00 36.82 37.29 2krk h ILE 19 CO -0.00 0.20 0.57 -0.07 0.00 0.00 0.00 178.15 178.84 2krk h LEU 20 N 0.21 1.00 0.03 1.44 3.38 -1.22 -2.35 115.31 117.81 2krk h LEU 20 Ca 0.08 -0.03 0.01 0.00 0.09 0.00 0.00 57.88 58.03 2krk h LEU 20 Cb 0.24 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 2krk h LEU 20 CO -0.00 0.74 -0.10 0.11 0.09 0.00 0.00 178.44 179.27 2krk h LYS 21 N 1.18 -0.18 -0.27 1.13 1.57 -0.72 0.93 116.57 120.21 2krk h LYS 21 Ca 0.32 0.01 0.06 0.00 -1.87 0.00 0.00 60.65 59.17 2krk h LYS 21 Cb -0.12 0.04 -0.06 0.00 0.08 0.00 0.00 32.23 32.17 2krk h LYS 21 CO -0.07 -0.12 -0.11 0.82 -0.57 0.00 0.00 179.45 179.40 2krk h ILE 22 N -0.19 0.63 -0.27 1.86 2.04 -0.85 -1.87 117.51 118.87 2krk h ILE 22 Ca 0.03 0.00 -0.04 0.00 1.00 0.00 0.00 64.86 65.84 2krk h ILE 22 Cb 0.22 0.63 -0.01 0.00 -0.74 0.00 0.00 36.82 36.92 2krk h ILE 22 CO -0.08 0.00 -0.00 0.45 0.00 0.00 0.00 178.15 178.52 2krk h HIS 23 N -0.07 0.53 -0.61 1.37 3.86 -1.33 -3.14 115.15 115.76 2krk h HIS 23 Ca 0.14 -0.09 0.07 0.00 -1.16 0.00 0.00 60.37 59.32 2krk h HIS 23 Cb 0.28 -0.14 -0.04 0.00 1.06 0.00 0.00 27.41 28.57 2krk h HIS 23 CO -0.30 0.64 0.41 0.66 0.86 0.00 0.00 177.93 180.19 2krk h SER 24 N 0.26 0.50 -0.77 2.45 4.64 -0.53 0.12 113.55 120.22 2krk h SER 24 Ca 0.08 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.40 2krk h SER 24 Cb 0.43 -0.10 -0.04 0.00 -0.31 0.00 0.00 62.40 62.38 2krk h SER 24 CO 0.01 0.32 0.49 0.03 -0.87 0.00 0.00 176.83 176.81 2krk h ARG 25 N 0.57 1.04 0.00 4.77 3.08 -1.29 -2.20 114.38 120.34 2krk h ARG 25 Ca 0.27 -0.08 0.00 0.00 0.07 0.00 0.00 59.98 60.24 2krk h ARG 25 Cb 0.32 -0.23 0.00 0.00 0.08 0.00 0.00 29.97 30.15 2krk h ARG 25 CO -0.08 0.71 -0.26 0.87 -1.07 0.00 0.00 179.97 180.14 2krk h LYS 26 N 1.06 0.00 0.00 0.04 1.57 -0.93 -3.46 116.57 114.86 2krk h LYS 26 Ca 0.28 0.00 -0.23 0.00 -1.87 0.00 0.00 60.65 58.83 2krk h LYS 26 Cb -0.07 0.00 0.03 0.00 0.08 0.00 0.00 32.23 32.26 2krk h LYS 26 CO -0.06 0.00 0.01 -1.33 -0.57 0.00 0.00 179.45 177.50 2krk n MET 27 N -2.75 0.57 -3.75 3.15 2.81 0.17 -5.10 117.12 112.22 2krk n MET 27 Ca 0.03 -1.42 -0.37 0.00 -1.81 0.00 0.00 57.70 54.14 2krk n MET 27 Cb 0.51 -0.21 -0.12 0.00 -0.71 0.00 0.00 33.22 32.68 2krk n MET 27 CO 0.00 0.00 0.00 -0.80 1.51 0.00 0.00 175.97 176.68 2krk s ASN 28 N -2.83 5.15 0.17 7.83 0.01 -1.26 -4.89 114.94 119.12 2krk s ASN 28 Ca 0.30 -0.65 -0.08 0.00 -0.71 0.00 0.00 52.86 51.73 2krk s ASN 28 Cb -0.02 -1.89 -0.06 0.00 0.41 0.00 0.00 41.25 39.68 2krk s ASN 28 CO 0.20 -0.18 0.45 -0.76 -1.51 0.00 0.00 177.10 175.30 2krk s LEU 29 N 1.52 4.24 0.00 0.60 1.43 -1.26 -0.15 118.68 125.06 2krk s LEU 29 Ca 0.03 0.77 -0.07 0.00 -1.03 0.00 0.00 54.13 53.82 2krk s LEU 29 Cb -0.17 -3.41 0.13 0.00 0.03 0.00 0.00 46.19 42.77 2krk s LEU 29 CO 0.03 0.02 0.77 1.07 0.23 0.00 0.00 176.35 178.47 2krk n THR 30 N 0.14 0.00 -2.96 5.49 5.66 -1.01 -4.75 114.28 116.84 2krk n THR 30 Ca -0.02 -0.74 -0.41 0.00 -3.05 0.00 0.00 64.05 59.83 2krk n THR 30 Cb 0.52 -1.49 -0.05 0.00 -1.55 0.00 0.00 70.33 67.76 2krk n THR 30 CO 0.00 0.00 0.00 -0.13 -3.05 0.00 0.00 175.07 171.89 2krk s ARG 31 N -4.60 4.29 -0.61 1.09 1.81 -1.26 -4.31 118.95 115.36 2krk s ARG 31 Ca 0.46 0.90 -0.02 0.00 -1.72 0.00 0.00 55.73 55.35 2krk s ARG 31 Cb -0.02 -3.56 -0.03 0.00 -0.45 0.00 0.00 34.95 30.90 2krk s ARG 31 CO 0.32 -0.26 0.54 0.41 -0.68 0.00 0.00 175.30 175.63 2krk n GLY 32 N 3.50 -0.63 3.36 -3.53 0.00 -1.26 -5.03 105.19 101.60 2krk n GLY 32 Ca 0.02 0.27 -0.36 0.00 0.00 0.00 0.00 46.02 45.95 2krk n GLY 32 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 2krk s ILE 33 N -3.15 3.76 -0.79 -0.61 2.07 -1.26 -4.98 121.20 116.24 2krk s ILE 33 Ca 0.18 -0.42 -0.20 0.00 -1.41 0.00 0.00 60.65 58.81 2krk s ILE 33 Cb -0.02 -2.77 0.11 0.00 0.13 0.00 0.00 42.46 39.91 2krk s ILE 33 CO 0.49 0.34 1.00 0.21 -1.91 0.00 0.00 174.94 175.07 2krk s ASN 34 N 1.53 6.43 0.19 4.50 2.47 -1.26 -4.86 114.94 123.94 2krk s ASN 34 Ca 0.05 -1.67 0.09 0.00 0.42 0.00 0.00 52.86 51.76 2krk s ASN 34 Cb -0.15 -2.38 0.03 0.00 -1.45 0.00 0.00 41.25 37.30 2krk s ASN 34 CO -0.00 -1.16 1.42 -0.07 -3.72 0.00 0.00 177.10 173.56 2krk h LEU 35 N 10.51 0.00 -0.28 3.21 3.38 -1.99 -3.31 115.31 126.84 2krk h LEU 35 Ca -0.05 0.00 0.05 0.00 0.09 0.00 0.00 57.88 57.97 2krk h LEU 35 Cb 1.05 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.75 2krk h LEU 35 CO 1.11 0.81 -0.01 -0.09 0.09 0.00 0.00 178.44 180.35 2krk h ARG 36 N 0.00 0.07 -0.81 1.13 2.43 -1.96 -1.27 114.38 113.99 2krk h ARG 36 Ca -0.01 -0.00 0.16 0.00 -0.81 0.00 0.00 59.98 59.32 2krk h ARG 36 Cb 1.49 -0.02 -0.06 0.00 -0.42 0.00 0.00 29.97 30.97 2krk h ARG 36 CO 0.10 0.05 0.53 -0.22 -1.51 0.00 0.00 179.97 178.93 2krk h LYS 37 N 0.08 0.45 -0.10 0.20 3.11 -1.99 0.13 116.57 118.44 2krk h LYS 37 Ca 0.13 -0.03 -0.01 0.00 -2.81 0.00 0.00 60.65 57.94 2krk h LYS 37 Cb 0.17 -0.10 -0.00 0.00 -1.00 0.00 0.00 32.23 31.30 2krk h LYS 37 CO -0.23 0.30 0.04 0.82 -2.81 0.00 0.00 179.45 177.57 2krk h ILE 38 N 0.46 1.16 -0.86 2.00 1.08 -1.37 -2.93 117.51 117.05 2krk h ILE 38 Ca 0.40 -0.48 0.00 0.00 -0.39 0.00 0.00 64.86 64.40 2krk h ILE 38 Cb 0.88 1.28 -0.04 0.00 -3.07 0.00 0.00 36.82 35.88 2krk h ILE 38 CO -0.14 0.14 0.55 0.00 -0.69 0.00 0.00 178.15 178.00 2krk h ALA 39 N 0.87 1.35 -0.22 1.87 0.00 -0.54 -2.27 119.26 120.32 2krk h ALA 39 Ca 0.03 -0.08 0.06 0.00 0.00 0.00 0.00 54.91 54.93 2krk h ALA 39 Cb 0.19 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 2krk h ALA 39 CO -0.00 0.59 0.19 0.93 0.00 0.00 0.00 179.25 180.96 2krk h GLU 40 N 1.18 0.00 -0.36 0.00 5.08 -0.85 -1.96 114.58 117.66 2krk h GLU 40 Ca 0.31 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.67 2krk h GLU 40 Cb -0.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.15 2krk h GLU 40 CO -0.06 0.00 0.00 1.28 -1.00 0.00 0.00 179.01 179.23 2krk n LEU 41 N -4.08 0.93 -4.27 1.33 4.77 -0.85 -4.69 117.00 110.14 2krk n LEU 41 Ca 0.02 -0.47 -0.44 0.00 -0.03 0.00 0.00 56.01 55.09 2krk n LEU 41 Cb 0.33 -0.21 -0.05 0.00 -2.33 0.00 0.00 43.42 41.16 2krk n LEU 41 CO 0.31 0.20 0.19 -0.04 -1.33 0.00 0.00 177.39 176.72 2krk s MET 42 N -1.67 3.04 -1.01 3.23 -1.94 -0.74 -4.69 119.30 115.52 2krk s MET 42 Ca 0.08 -2.09 -0.23 0.00 -1.71 0.00 0.00 55.69 51.74 2krk s MET 42 Cb 0.05 -4.19 0.03 0.00 2.01 0.00 0.00 34.83 32.72 2krk s MET 42 CO 0.04 -1.27 1.56 -1.25 -0.01 0.00 0.00 175.02 174.09 2krk s PRO 43 N 0.84 3.40 -0.67 2.03 0.04 -1.26 -4.16 135.00 135.22 2krk s PRO 43 Ca 0.11 -0.99 -0.00 0.00 0.04 0.00 0.00 61.00 60.15 2krk s PRO 43 Cb -0.21 -5.31 -0.01 0.00 0.04 0.00 0.00 34.50 29.02 2krk s PRO 43 CO -0.03 -2.45 0.56 0.41 0.04 0.00 0.00 177.00 175.53 2krk n GLY 44 N 6.83 -0.04 3.98 0.56 0.00 -1.26 -5.05 105.19 110.20 2krk n GLY 44 Ca 0.35 -0.11 -0.26 0.00 0.00 0.00 0.00 46.02 46.01 2krk n GLY 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2krk s ALA 45 N -3.21 3.29 0.16 4.61 0.00 -1.26 -4.99 121.76 120.36 2krk s ALA 45 Ca 0.03 -1.72 0.02 0.00 0.00 0.00 0.00 51.96 50.29 2krk s ALA 45 Cb -0.00 -2.16 -0.04 0.00 0.00 0.00 0.00 23.12 20.91 2krk s ALA 45 CO 0.41 -1.87 -0.01 0.45 0.00 0.00 0.00 175.76 174.74 2krk s SER 46 N -4.85 1.15 0.30 0.00 0.15 -1.26 -4.36 113.70 104.83 2krk s SER 46 Ca 0.71 -1.15 0.05 0.00 0.70 0.00 0.00 55.95 56.26 2krk s SER 46 Cb -0.04 0.12 0.71 0.00 -1.71 0.00 0.00 66.02 65.11 2krk s SER 46 CO 0.48 -0.56 1.77 1.23 1.20 0.00 0.00 173.24 177.36 2krk h GLY 47 N 2.75 1.74 1.01 9.45 0.00 -1.99 0.11 103.07 116.14 2krk h GLY 47 Ca -0.36 -0.34 -0.01 0.00 0.00 0.00 0.00 47.33 46.61 2krk h GLY 47 CO 0.63 -0.07 0.42 0.00 0.00 0.00 0.00 176.54 177.52 2krk h ALA 48 N 1.64 0.94 -0.64 3.60 0.00 -1.99 -1.52 119.26 121.29 2krk h ALA 48 Ca 0.57 -0.11 -0.08 0.00 0.00 0.00 0.00 54.91 55.29 2krk h ALA 48 Cb 0.87 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 2krk h ALA 48 CO -0.38 0.44 0.07 0.93 0.00 0.00 0.00 179.25 180.31 2krk h GLU 49 N 1.01 1.08 -0.58 0.00 4.39 -1.24 -1.54 114.58 117.70 2krk h GLU 49 Ca 0.26 -0.30 -0.03 0.00 0.34 0.00 0.00 59.36 59.63 2krk h GLU 49 Cb 0.01 -0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 28.52 2krk h GLU 49 CO -0.04 1.01 0.24 0.28 -1.16 0.00 0.00 179.01 179.33 2krk h VAL 50 N 1.00 1.21 -0.75 3.13 2.07 -0.87 -0.80 116.25 121.24 2krk h VAL 50 Ca 0.19 -0.65 -0.03 0.00 0.82 0.00 0.00 66.70 67.04 2krk h VAL 50 Cb 0.47 0.51 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 2krk h VAL 50 CO 0.02 0.26 0.36 0.50 0.02 0.00 0.00 177.57 178.72 2krk h LYS 51 N 0.83 1.08 -0.68 1.57 3.11 -0.81 -1.96 116.57 119.71 2krk h LYS 51 Ca 0.20 -0.16 0.05 0.00 -2.81 0.00 0.00 60.65 57.92 2krk h LYS 51 Cb 0.16 -0.19 -0.05 0.00 -1.00 0.00 0.00 32.23 31.15 2krk h LYS 51 CO -0.02 0.85 0.40 0.78 -2.81 0.00 0.00 179.45 178.65 2krk h GLY 52 N 1.06 1.00 0.61 5.01 0.00 -0.28 0.30 103.07 110.76 2krk h GLY 52 Ca 0.26 -0.29 0.05 0.00 0.00 0.00 0.00 47.33 47.35 2krk h GLY 52 CO -0.03 0.21 0.13 -2.08 0.00 0.00 0.00 176.54 174.76 2krk h VAL 53 N 0.76 0.85 -0.55 4.60 2.07 -0.75 0.49 116.25 123.73 2krk h VAL 53 Ca 0.29 -0.10 -0.02 0.00 0.82 0.00 0.00 66.70 67.70 2krk h VAL 53 Cb 0.12 0.55 -0.03 0.00 -1.52 0.00 0.00 31.29 30.41 2krk h VAL 53 CO -0.15 0.05 0.26 0.00 0.02 0.00 0.00 177.57 177.75 2krk h THR 55 N 0.77 0.93 -0.30 0.00 2.02 0.04 -2.36 112.91 114.01 2krk h THR 55 Ca 0.19 -0.64 -0.02 0.00 0.77 0.00 0.00 66.41 66.72 2krk h THR 55 Cb 0.09 1.31 -0.01 0.00 -1.74 0.00 0.00 68.15 67.80 2krk h THR 55 CO -0.03 0.14 0.13 -0.33 0.37 0.00 0.00 175.52 175.81 2krk h GLU 56 N -0.56 0.45 -0.68 6.66 4.39 -0.87 -2.36 114.58 121.61 2krk h GLU 56 Ca -0.02 -0.08 0.11 0.00 0.34 0.00 0.00 59.36 59.71 2krk h GLU 56 Cb 0.42 -0.08 -0.08 0.00 -0.10 0.00 0.00 28.75 28.91 2krk h GLU 56 CO 0.04 0.45 0.26 0.00 -1.16 0.00 0.00 179.01 178.60 2krk h ALA 57 N 0.98 0.91 -0.72 3.43 0.00 -1.15 -0.13 119.26 122.57 2krk h ALA 57 Ca 0.10 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.11 2krk h ALA 57 Cb 0.16 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 2krk h ALA 57 CO -0.01 -0.19 0.43 0.78 0.00 0.00 0.00 179.25 180.26 2krk h GLY 58 N 0.43 1.05 0.98 0.00 0.00 -1.27 -1.85 103.07 102.41 2krk h GLY 58 Ca 0.36 -0.44 0.01 0.00 0.00 0.00 0.00 47.33 47.25 2krk h GLY 58 CO -0.35 0.43 0.30 -0.33 0.00 0.00 0.00 176.54 176.59 2krk h MET 59 N 0.98 0.59 -0.46 4.80 2.07 -0.59 0.22 114.93 122.55 2krk h MET 59 Ca 0.26 -0.04 -0.01 0.00 -2.07 0.00 0.00 59.70 57.84 2krk h MET 59 Cb -0.03 -0.13 -0.02 0.00 -1.87 0.00 0.00 31.60 29.55 2krk h MET 59 CO -0.05 0.39 0.24 1.88 1.07 0.00 0.00 176.91 180.45 2krk h TYR 60 N 0.61 0.64 0.29 -0.22 0.05 -0.92 -1.37 116.97 116.05 2krk h TYR 60 Ca 0.17 -0.02 -0.01 0.00 0.05 0.00 0.00 58.73 58.92 2krk h TYR 60 Cb -0.05 -0.20 -0.00 0.00 1.01 0.00 0.00 36.73 37.48 2krk h TYR 60 CO -0.05 0.49 -0.17 0.00 -1.05 0.00 0.00 178.16 177.39 2krk h ALA 61 N 1.09 -0.42 -0.14 3.88 0.00 -1.09 -2.55 119.26 120.03 2krk h ALA 61 Ca 0.16 -0.08 0.02 0.00 0.00 0.00 0.00 54.91 55.01 2krk h ALA 61 Cb 0.07 0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 2krk h ALA 61 CO -0.02 -0.74 -0.01 -0.07 0.00 0.00 0.00 179.25 178.40 2krk h LEU 62 N -0.43 -0.07 -1.52 0.00 3.38 -0.81 0.31 115.31 116.16 2krk h LEU 62 Ca -0.03 0.03 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 2krk h LEU 62 Cb 0.35 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 2krk h LEU 62 CO 0.04 -0.02 0.10 0.08 0.09 0.00 0.00 178.44 178.74 2krk h ARG 63 N 0.04 0.42 -0.67 1.13 0.11 -1.27 -1.65 114.38 112.48 2krk h ARG 63 Ca 0.07 -0.05 0.00 0.00 0.10 0.00 0.00 59.98 60.09 2krk h ARG 63 Cb 0.08 -0.08 0.00 0.00 1.11 0.00 0.00 29.97 31.08 2krk h ARG 63 CO -0.12 0.36 0.00 0.39 0.10 0.00 0.00 179.97 180.71 2krk n GLU 64 N -4.40 3.75 -1.80 0.08 1.02 -0.94 -4.91 120.64 113.44 2krk n GLU 64 Ca 0.01 -2.32 -0.21 0.00 -0.02 0.00 0.00 57.16 54.63 2krk n GLU 64 Cb 0.14 -2.01 -0.07 0.00 -0.02 0.00 0.00 31.44 29.49 2krk n GLU 64 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 2krk n ARG 65 N 0.54 -1.49 -2.85 3.49 3.00 -0.62 -4.94 116.66 113.80 2krk n ARG 65 Ca 0.21 1.17 -0.43 0.00 -0.01 0.00 0.00 57.85 58.79 2krk n ARG 65 Cb 0.91 -5.61 -0.04 0.00 0.00 0.00 0.00 32.46 27.71 2krk n ARG 65 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.63 178.66 2krk s ARG 66 N -4.07 3.78 0.07 5.56 0.52 0.10 -4.92 118.95 119.99 2krk s ARG 66 Ca 0.00 0.45 -0.15 0.00 -0.52 0.00 0.00 55.73 55.50 2krk s ARG 66 Cb 0.00 -3.82 -0.19 0.00 0.52 0.00 0.00 34.95 31.46 2krk s ARG 66 CO 0.00 -0.95 1.24 0.28 0.02 0.00 0.00 175.30 175.89 2krk h VAL 67 N 5.83 1.32 -3.67 3.52 2.07 -1.92 -3.37 116.25 120.03 2krk h VAL 67 Ca -0.24 -1.98 -0.67 0.00 0.82 0.00 0.00 66.70 64.64 2krk h VAL 67 Cb 1.08 2.19 -0.22 0.00 -1.52 0.00 0.00 31.29 32.82 2krk h VAL 67 CO 0.97 0.61 -0.57 -1.00 0.02 0.00 0.00 177.57 177.59 2krk s HIS 68 N -3.59 3.16 0.39 1.57 3.76 -1.26 -4.50 115.29 114.81 2krk s HIS 68 Ca -0.11 -0.50 -0.25 0.00 -0.15 0.00 0.00 55.06 54.05 2krk s HIS 68 Cb 0.07 -2.32 -0.09 0.00 1.11 0.00 0.00 32.58 31.35 2krk s HIS 68 CO 0.87 -0.41 1.12 0.08 -0.85 0.00 0.00 174.74 175.55 2krk s VAL 69 N 1.62 3.36 0.39 -0.90 1.01 0.78 -4.62 120.40 122.05 2krk s VAL 69 Ca 0.05 1.12 0.08 0.00 0.00 0.00 0.00 61.98 63.23 2krk s VAL 69 Cb -0.16 -3.61 -0.05 0.00 0.00 0.00 0.00 36.38 32.55 2krk s VAL 69 CO 0.06 0.08 0.16 0.42 0.00 0.00 0.00 175.10 175.81 2krk s THR 70 N -1.48 2.50 0.33 3.92 -4.23 -1.26 -2.41 115.64 113.01 2krk s THR 70 Ca 0.57 -1.72 0.04 0.00 -1.18 0.00 0.00 61.69 59.40 2krk s THR 70 Cb -0.28 -2.97 0.29 0.00 1.34 0.00 0.00 72.50 70.89 2krk s THR 70 CO 0.35 -0.06 1.92 -0.61 -0.54 0.00 0.00 174.62 175.67 2krk h GLN 71 N 1.49 0.83 -0.93 3.99 4.15 -1.93 -2.14 115.11 120.57 2krk h GLN 71 Ca -0.43 -0.05 0.12 0.00 0.77 0.00 0.00 58.65 59.06 2krk h GLN 71 Cb 1.25 -0.19 -0.08 0.00 0.21 0.00 0.00 27.48 28.67 2krk h GLN 71 CO 0.68 0.55 0.55 0.93 -1.93 0.00 0.00 178.83 179.61 2krk h GLU 72 N 0.86 0.84 -0.52 1.69 5.08 -1.97 -1.89 114.58 118.67 2krk h GLU 72 Ca 0.38 -0.05 -0.06 0.00 -1.00 0.00 0.00 59.36 58.63 2krk h GLU 72 Cb 0.35 -0.19 -0.02 0.00 0.50 0.00 0.00 28.75 29.38 2krk h GLU 72 CO -0.15 0.56 0.11 -0.44 -1.00 0.00 0.00 179.01 178.09 2krk h ASP 73 N 0.87 0.81 -0.18 1.42 3.32 -1.74 -2.57 116.42 118.34 2krk h ASP 73 Ca 0.47 -0.24 -0.02 0.00 0.02 0.00 0.00 57.03 57.25 2krk h ASP 73 Cb 0.49 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.82 2krk h ASP 73 CO -0.28 0.84 0.02 -0.26 -1.72 0.00 0.00 179.24 177.85 2krk h PHE 74 N 0.73 0.33 -0.31 4.55 0.04 -1.37 -1.83 116.94 119.08 2krk h PHE 74 Ca 0.16 -0.05 -0.10 0.00 2.80 0.00 0.00 57.97 60.78 2krk h PHE 74 Cb 0.36 -0.09 -0.01 0.00 2.20 0.00 0.00 35.95 38.41 2krk h PHE 74 CO 0.03 0.47 -0.22 1.05 -0.60 0.00 0.00 178.31 179.04 2krk h GLU 75 N 0.09 0.59 -0.79 1.51 4.11 -1.37 0.19 114.58 118.90 2krk h GLU 75 Ca 0.06 -0.22 -0.04 0.00 0.07 0.00 0.00 59.36 59.22 2krk h GLU 75 Cb 0.33 -0.04 -0.04 0.00 0.50 0.00 0.00 28.75 29.50 2krk h GLU 75 CO 0.00 0.76 0.32 0.52 0.07 0.00 0.00 179.01 180.69 2krk h MET 76 N 0.52 1.18 -0.14 1.06 2.86 -1.45 -2.22 114.93 116.74 2krk h MET 76 Ca 0.08 -0.21 0.00 0.00 -2.06 0.00 0.00 59.70 57.51 2krk h MET 76 Cb 0.66 -0.19 -0.01 0.00 0.06 0.00 0.00 31.60 32.12 2krk h MET 76 CO 0.05 0.95 0.09 0.00 1.06 0.00 0.00 176.91 179.06 2krk h ALA 77 N 1.17 0.18 -0.57 6.32 0.00 -0.51 -1.53 119.26 124.32 2krk h ALA 77 Ca 0.26 -0.02 0.08 0.00 0.00 0.00 0.00 54.91 55.24 2krk h ALA 77 Cb 0.21 -0.06 -0.07 0.00 0.00 0.00 0.00 17.79 17.87 2krk h ALA 77 CO -0.02 -0.32 0.21 0.28 0.00 0.00 0.00 179.25 179.39 2krk h VAL 78 N 0.18 0.79 -0.80 0.00 2.07 -0.85 0.80 116.25 118.44 2krk h VAL 78 Ca 0.05 -0.13 0.02 0.00 0.82 0.00 0.00 66.70 67.46 2krk h VAL 78 Cb -0.00 0.37 -0.05 0.00 -1.52 0.00 0.00 31.29 30.09 2krk h VAL 78 CO -0.01 0.07 0.52 0.00 0.02 0.00 0.00 177.57 178.17 2krk h ALA 79 N 1.39 1.04 -0.15 1.67 0.00 -1.18 0.60 119.26 122.64 2krk h ALA 79 Ca 0.28 -0.04 -0.12 0.00 0.00 0.00 0.00 54.91 55.03 2krk h ALA 79 Cb 0.33 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 2krk h ALA 79 CO -0.29 0.37 -0.45 -0.22 0.00 0.00 0.00 179.25 178.66 2krk h LYS 80 N 1.03 0.36 0.04 0.00 1.63 -0.30 0.81 116.57 120.13 2krk h LYS 80 Ca 0.31 -0.19 -0.06 0.00 -0.85 0.00 0.00 60.65 59.86 2krk h LYS 80 Cb -0.04 0.01 0.01 0.00 -0.60 0.00 0.00 32.23 31.61 2krk h LYS 80 CO -0.10 0.74 -0.27 0.28 -3.45 0.00 0.00 179.45 176.65 2krk h VAL 81 N 0.29 1.66 0.00 2.00 2.07 -0.51 -3.37 116.25 118.39 2krk h VAL 81 Ca 0.02 -2.29 -0.15 0.00 0.82 0.00 0.00 66.70 65.10 2krk h VAL 81 Cb 0.91 3.19 -0.02 0.00 -1.52 0.00 0.00 31.29 33.84 2krk h VAL 81 CO 0.08 0.62 -1.04 0.24 0.02 0.00 0.00 177.57 177.48 2krk h MET 82 N -0.72 0.00 -1.20 1.57 2.86 -0.97 -3.48 114.93 113.00 2krk h MET 82 Ca -0.04 0.00 -0.43 0.00 -2.06 0.00 0.00 59.70 57.17 2krk h MET 82 Cb 1.16 0.00 -0.15 0.00 0.06 0.00 0.00 31.60 32.67 2krk h MET 82 CO 0.05 0.43 -0.40 1.04 1.06 0.00 0.00 176.91 179.08 2krk n GLN 83 N -3.05 -1.47 -4.09 1.72 6.02 0.28 -4.96 117.38 111.82 2krk n GLN 83 Ca -0.05 1.21 -0.19 0.00 -0.01 0.00 0.00 57.00 57.97 2krk n GLN 83 Cb 0.81 -5.62 -0.16 0.00 1.02 0.00 0.00 30.24 26.29 2krk n GLN 83 CO 0.00 0.00 0.00 0.21 -1.01 0.00 0.00 177.06 176.26 2krk s LYS 84 N -3.90 0.62 -0.59 -1.09 2.47 -1.26 -5.08 119.74 110.91 2krk s LYS 84 Ca 0.00 -0.06 -0.28 0.00 -1.56 0.00 0.00 55.97 54.08 2krk s LYS 84 Cb 0.00 -0.68 0.02 0.00 -1.46 0.00 0.00 37.83 35.71 2krk s LYS 84 CO 0.00 -0.08 1.37 0.16 0.16 0.00 0.00 175.35 176.97 2krk s ASP 85 N 0.84 6.15 0.00 1.43 -4.77 -1.26 -4.89 116.67 114.18 2krk s ASP 85 Ca -0.10 0.15 0.12 0.00 -3.30 0.00 0.00 52.55 49.42 2krk s ASP 85 Cb -0.13 -2.55 0.72 0.00 -1.09 0.00 0.00 42.92 39.87 2krk s ASP 85 CO -0.00 -1.72 1.15 -0.24 0.70 0.00 0.00 175.17 175.06