#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krk n GLY 2 N 0.00 -0.04 2.29 3.17 0.00 -1.26 -5.12 105.19 104.23 2krk n GLY 2 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.82 2krk n GLY 2 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 2krk n HIS 3 N -3.21 0.73 -2.01 1.61 -0.00 -1.26 -5.07 115.22 106.01 2krk n HIS 3 Ca 0.00 -1.58 -0.41 0.00 -0.00 0.00 0.00 57.72 55.73 2krk n HIS 3 Cb 0.22 -0.21 -0.03 0.00 -0.00 0.00 0.00 29.99 29.98 2krk n HIS 3 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2krk s HIS 4 N -2.17 1.75 -1.32 4.41 0.09 -1.26 -4.90 115.29 111.89 2krk s HIS 4 Ca 0.00 0.73 -0.14 0.00 -0.00 0.00 0.00 55.06 55.65 2krk s HIS 4 Cb 0.00 -4.10 0.11 0.00 -0.00 0.00 0.00 32.58 28.59 2krk s HIS 4 CO 0.00 -2.64 1.84 1.58 -0.00 0.00 0.00 174.74 175.52 2krk n HIS 5 N 11.38 4.02 -0.62 1.40 -0.00 -1.26 -4.56 115.22 125.57 2krk n HIS 5 Ca 0.22 -2.98 0.00 0.00 -0.00 0.00 0.00 57.72 54.96 2krk n HIS 5 Cb 0.49 -2.35 0.00 0.00 -0.00 0.00 0.00 29.99 28.13 2krk n HIS 5 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2krk n HIS 6 N 6.09 0.00 -2.76 1.57 -0.00 -1.26 -4.94 115.22 113.92 2krk n HIS 6 Ca 0.45 0.00 -0.42 0.00 -0.00 0.00 0.00 57.72 57.75 2krk n HIS 6 Cb 0.41 -0.99 -0.03 0.00 -0.00 0.00 0.00 29.99 29.38 2krk n HIS 6 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2krk s HIS 7 N -1.95 3.35 0.55 1.57 4.02 -1.26 -5.03 115.29 116.54 2krk s HIS 7 Ca 0.00 1.35 -0.15 0.00 1.02 0.00 0.00 55.06 57.28 2krk s HIS 7 Cb 0.00 -3.17 -0.06 0.00 -1.02 0.00 0.00 32.58 28.33 2krk s HIS 7 CO 0.00 -0.41 1.01 -1.01 1.02 0.00 0.00 174.74 175.35 2krk s HIS 8 N 2.89 3.35 -2.61 1.40 4.02 -1.26 -4.98 115.29 118.10 2krk s HIS 8 Ca 0.41 1.46 0.25 0.00 1.02 0.00 0.00 55.06 58.20 2krk s HIS 8 Cb -0.15 -2.84 0.69 0.00 -1.02 0.00 0.00 32.58 29.25 2krk s HIS 8 CO 0.08 -0.62 1.54 0.45 1.02 0.00 0.00 174.74 177.21 2krk n SER 9 N -1.88 2.16 -4.32 1.40 2.88 -1.26 -4.75 113.62 107.84 2krk n SER 9 Ca 0.07 -1.73 -0.46 0.00 -1.33 0.00 0.00 58.87 55.42 2krk n SER 9 Cb 0.54 -0.04 -0.04 0.00 -0.75 0.00 0.00 64.21 63.91 2krk n SER 9 CO 0.00 0.00 0.00 -1.00 -1.23 0.00 0.00 175.04 172.81 2krk s HIS 10 N -1.92 3.35 -0.56 0.66 0.09 -1.26 -4.60 115.29 111.05 2krk s HIS 10 Ca 0.34 -1.43 -0.27 0.00 -0.00 0.00 0.00 55.06 53.70 2krk s HIS 10 Cb 0.20 -3.82 0.03 0.00 -0.00 0.00 0.00 32.58 29.00 2krk s HIS 10 CO 0.31 -1.03 1.12 -2.14 -0.00 0.00 0.00 174.74 173.00 2krk s PRO 11 N 1.33 3.49 1.39 8.40 0.02 -1.26 -5.02 135.00 143.34 2krk s PRO 11 Ca 0.07 0.15 -0.23 0.00 0.02 0.00 0.00 61.00 61.01 2krk s PRO 11 Cb -0.25 -4.01 0.35 0.00 0.02 0.00 0.00 34.50 30.61 2krk s PRO 11 CO 0.00 -1.60 0.98 -0.80 -0.33 0.00 0.00 177.00 175.26 2krk s ASN 12 N 2.87 -0.70 0.17 2.53 0.01 -1.26 -4.23 114.94 114.33 2krk s ASN 12 Ca 0.40 0.69 -0.23 0.00 -0.71 0.00 0.00 52.86 53.01 2krk s ASN 12 Cb -0.09 -0.94 0.06 0.00 0.41 0.00 0.00 41.25 40.70 2krk s ASN 12 CO 0.24 -5.12 1.60 -0.08 -1.51 0.00 0.00 177.10 172.23 2krk h GLU 13 N -3.26 -0.24 -0.38 -0.60 4.81 -1.96 0.86 114.58 113.81 2krk h GLU 13 Ca -0.41 0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 58.82 2krk h GLU 13 Cb 1.32 0.05 -0.02 0.00 0.63 0.00 0.00 28.75 30.74 2krk h GLU 13 CO 0.26 -0.16 0.17 0.93 -0.73 0.00 0.00 179.01 179.48 2krk h GLU 14 N -0.25 0.53 0.01 1.92 3.07 -1.98 -1.01 114.58 116.88 2krk h GLU 14 Ca 0.17 -0.06 -0.05 0.00 -0.50 0.00 0.00 59.36 58.92 2krk h GLU 14 Cb 0.54 -0.11 0.00 0.00 -0.84 0.00 0.00 28.75 28.35 2krk h GLU 14 CO -0.54 0.43 -0.22 0.00 -1.40 0.00 0.00 179.01 177.28 2krk h ALA 15 N 1.65 0.01 -0.13 3.43 0.00 -1.36 -1.46 119.26 121.41 2krk h ALA 15 Ca 0.14 -0.48 -0.15 0.00 0.00 0.00 0.00 54.91 54.41 2krk h ALA 15 Cb 0.08 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 2krk h ALA 15 CO -0.02 0.07 -0.56 0.07 0.00 0.00 0.00 179.25 178.81 2krk h ARG 16 N -0.61 0.39 -0.18 0.00 0.11 -0.92 -2.71 114.38 110.46 2krk h ARG 16 Ca -0.03 -0.25 -0.07 0.00 0.10 0.00 0.00 59.98 59.73 2krk h ARG 16 Cb 1.03 0.03 -0.01 0.00 1.11 0.00 0.00 29.97 32.12 2krk h ARG 16 CO 0.04 0.85 -0.17 1.25 0.10 0.00 0.00 179.97 182.04 2krk h LEU 17 N 0.30 0.30 -0.01 0.08 5.85 -1.27 -2.10 115.31 118.46 2krk h LEU 17 Ca 0.00 -0.08 0.02 0.00 0.84 0.00 0.00 57.88 58.67 2krk h LEU 17 Cb 1.08 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 42.00 2krk h LEU 17 CO 0.10 0.50 -0.14 -0.78 -0.34 0.00 0.00 178.44 177.77 2krk h ASP 18 N 0.29 -0.41 -0.41 1.25 3.58 -0.95 0.66 116.42 120.43 2krk h ASP 18 Ca 0.05 0.06 0.01 0.00 0.42 0.00 0.00 57.03 57.58 2krk h ASP 18 Cb 0.48 0.17 -0.02 0.00 1.72 0.00 0.00 39.33 41.68 2krk h ASP 18 CO 0.03 -0.19 0.26 0.40 -2.88 0.00 0.00 179.24 176.85 2krk h ILE 19 N -0.23 1.08 -0.80 2.25 2.04 -1.33 -1.78 117.51 118.73 2krk h ILE 19 Ca 0.05 -0.18 0.07 0.00 1.00 0.00 0.00 64.86 65.80 2krk h ILE 19 Cb 0.30 0.51 -0.06 0.00 -0.74 0.00 0.00 36.82 36.82 2krk h ILE 19 CO -0.14 0.10 0.48 -0.07 0.00 0.00 0.00 178.15 178.51 2krk h LEU 20 N 0.52 0.73 0.44 1.44 3.38 -1.12 -1.54 115.31 119.17 2krk h LEU 20 Ca 0.16 0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.14 2krk h LEU 20 Cb -0.03 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 40.60 2krk h LEU 20 CO -0.05 0.45 -0.27 0.11 0.09 0.00 0.00 178.44 178.77 2krk h LYS 21 N 0.85 -0.65 -0.83 1.13 1.57 -0.44 0.12 116.57 118.33 2krk h LYS 21 Ca 0.36 0.04 0.08 0.00 -1.87 0.00 0.00 60.65 59.26 2krk h LYS 21 Cb 0.22 0.15 -0.07 0.00 0.08 0.00 0.00 32.23 32.62 2krk h LYS 21 CO -0.19 -0.44 0.49 0.82 -0.57 0.00 0.00 179.45 179.56 2krk h ILE 22 N -0.68 0.97 0.19 1.86 2.04 -0.98 -2.96 117.51 117.97 2krk h ILE 22 Ca -0.05 -0.30 -0.29 0.00 1.00 0.00 0.00 64.86 65.22 2krk h ILE 22 Cb 0.56 0.03 0.02 0.00 -0.74 0.00 0.00 36.82 36.69 2krk h ILE 22 CO 0.05 0.16 -1.34 0.45 0.00 0.00 0.00 178.15 177.47 2krk h HIS 23 N 0.86 0.75 -0.45 1.37 3.86 -1.27 -3.34 115.15 116.93 2krk h HIS 23 Ca 0.38 -0.55 0.06 0.00 -1.16 0.00 0.00 60.37 59.10 2krk h HIS 23 Cb 0.26 -0.03 -0.02 0.00 1.06 0.00 0.00 27.41 28.68 2krk h HIS 23 CO -0.05 1.52 0.30 0.66 0.86 0.00 0.00 177.93 181.22 2krk h SER 24 N -0.07 0.31 -0.87 2.45 4.64 -0.89 -1.13 113.55 117.98 2krk h SER 24 Ca -0.25 0.00 0.25 0.00 -0.47 0.00 0.00 61.79 61.33 2krk h SER 24 Cb 1.96 -0.07 -0.03 0.00 -0.31 0.00 0.00 62.40 63.95 2krk h SER 24 CO 0.20 0.20 0.65 0.03 -0.87 0.00 0.00 176.83 177.04 2krk h ARG 25 N 0.35 0.00 -0.00 4.77 3.08 -1.65 -0.48 114.38 120.45 2krk h ARG 25 Ca 0.20 0.00 -0.09 0.00 0.07 0.00 0.00 59.98 60.16 2krk h ARG 25 Cb 0.33 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.37 2krk h ARG 25 CO -0.05 0.00 -0.42 -0.22 -1.07 0.00 0.00 179.97 178.21 2krk h LYS 26 N 0.00 0.00 -6.18 0.04 1.63 -1.41 -3.45 116.57 107.20 2krk h LYS 26 Ca 0.41 -0.00 -0.48 0.00 -0.85 0.00 0.00 60.65 59.73 2krk h LYS 26 Cb 1.71 -0.00 -0.03 0.00 -0.60 0.00 0.00 32.23 33.31 2krk h LYS 26 CO -0.00 0.43 -0.47 -1.64 -3.45 0.00 0.00 179.45 174.31 2krk s MET 27 N -4.07 3.24 -0.94 1.90 -1.94 -0.19 -5.04 119.30 112.26 2krk s MET 27 Ca -0.02 -0.86 -0.24 0.00 -1.71 0.00 0.00 55.69 52.86 2krk s MET 27 Cb 0.14 -2.77 0.04 0.00 2.01 0.00 0.00 34.83 34.25 2krk s MET 27 CO 0.73 0.43 1.46 -0.80 -0.01 0.00 0.00 175.02 176.83 2krk s ASN 28 N -3.85 6.31 0.48 3.03 -0.87 -1.26 -4.97 114.94 113.80 2krk s ASN 28 Ca 0.33 -1.14 -0.21 0.00 -1.57 0.00 0.00 52.86 50.27 2krk s ASN 28 Cb -0.09 -2.57 -0.07 0.00 -0.02 0.00 0.00 41.25 38.50 2krk s ASN 28 CO 0.27 -1.69 1.10 -0.76 -2.57 0.00 0.00 177.10 173.46 2krk s LEU 29 N 5.59 3.92 0.00 0.60 1.43 -1.26 -0.19 118.68 128.76 2krk s LEU 29 Ca 0.46 2.13 -0.11 0.00 -1.03 0.00 0.00 54.13 55.57 2krk s LEU 29 Cb -0.02 -4.41 0.16 0.00 0.03 0.00 0.00 46.19 41.94 2krk s LEU 29 CO -0.03 -0.90 0.79 1.07 0.23 0.00 0.00 176.35 177.51 2krk n THR 30 N -0.77 0.00 -2.17 5.49 5.66 -0.41 -4.78 114.28 117.30 2krk n THR 30 Ca 0.09 -0.52 -0.42 0.00 -3.05 0.00 0.00 64.05 60.15 2krk n THR 30 Cb 0.50 -1.52 -0.03 0.00 -1.55 0.00 0.00 70.33 67.73 2krk n THR 30 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2krk s ARG 31 N -4.75 4.34 -1.01 1.09 1.70 -1.26 -3.63 118.95 115.43 2krk s ARG 31 Ca 0.47 2.09 -0.03 0.00 -0.47 0.00 0.00 55.73 57.78 2krk s ARG 31 Cb -0.02 -3.21 0.02 0.00 -0.57 0.00 0.00 34.95 31.17 2krk s ARG 31 CO 0.34 -0.36 0.16 0.41 -1.08 0.00 0.00 175.30 174.77 2krk n GLY 32 N 2.95 -0.49 3.55 3.88 0.00 -1.26 -4.80 105.19 109.01 2krk n GLY 32 Ca 0.09 0.03 -0.37 0.00 0.00 0.00 0.00 46.02 45.77 2krk n GLY 32 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 2krk n ILE 33 N -3.47 -0.07 -2.23 -0.61 3.06 -1.24 -4.87 119.36 109.92 2krk n ILE 33 Ca -0.09 -0.74 -0.36 0.00 -2.50 0.00 0.00 62.75 59.06 2krk n ILE 33 Cb 0.58 -2.64 -0.04 0.00 0.54 0.00 0.00 39.64 38.08 2krk n ILE 33 CO 0.00 0.00 0.00 0.21 -2.50 0.00 0.00 176.55 174.26 2krk s ASN 34 N 11.96 5.62 0.48 9.51 3.84 -1.26 -4.80 114.94 140.30 2krk s ASN 34 Ca 1.01 -0.46 0.29 0.00 0.21 0.00 0.00 52.86 53.91 2krk s ASN 34 Cb -0.26 -2.55 1.01 0.00 -0.55 0.00 0.00 41.25 38.90 2krk s ASN 34 CO 0.28 -2.23 1.84 -0.07 -2.79 0.00 0.00 177.10 174.13 2krk h LEU 35 N 15.57 0.00 0.13 3.21 3.38 -1.99 -3.30 115.31 132.32 2krk h LEU 35 Ca -0.07 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 2krk h LEU 35 Cb 1.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.81 2krk h LEU 35 CO 1.27 0.00 -0.06 -0.09 0.09 0.00 0.00 178.44 179.64 2krk h ARG 36 N 0.00 -0.17 -0.73 1.13 2.43 -1.98 -1.30 114.38 113.77 2krk h ARG 36 Ca 0.00 0.01 0.16 0.00 -0.81 0.00 0.00 59.98 59.35 2krk h ARG 36 Cb 0.66 0.04 -0.04 0.00 -0.42 0.00 0.00 29.97 30.20 2krk h ARG 36 CO 0.00 0.16 0.50 -0.22 -1.51 0.00 0.00 179.97 178.89 2krk h LYS 37 N -0.51 0.27 -0.07 0.20 3.11 -1.99 0.22 116.57 117.81 2krk h LYS 37 Ca -0.02 -0.02 -0.01 0.00 -2.81 0.00 0.00 60.65 57.79 2krk h LYS 37 Cb 0.40 -0.06 -0.00 0.00 -1.00 0.00 0.00 32.23 31.57 2krk h LYS 37 CO 0.03 0.18 -0.00 0.82 -2.81 0.00 0.00 179.45 177.66 2krk h ILE 38 N 0.28 1.26 -0.02 2.00 1.08 -1.60 -2.84 117.51 117.67 2krk h ILE 38 Ca 0.36 -0.82 -0.01 0.00 -0.39 0.00 0.00 64.86 64.00 2krk h ILE 38 Cb 0.99 1.68 -0.00 0.00 -3.07 0.00 0.00 36.82 36.42 2krk h ILE 38 CO -0.09 0.23 -0.05 0.00 -0.69 0.00 0.00 178.15 177.55 2krk h ALA 39 N 0.71 1.89 0.00 1.87 0.00 0.25 -0.56 119.26 123.41 2krk h ALA 39 Ca 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.87 2krk h ALA 39 Cb 0.36 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.13 2krk h ALA 39 CO 0.00 0.09 0.00 0.93 0.00 0.00 0.00 179.25 180.27 2krk h GLU 40 N 0.03 0.00 -0.22 0.00 5.08 -0.52 -2.00 114.58 116.95 2krk h GLU 40 Ca 0.01 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 2krk h GLU 40 Cb 0.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.35 2krk h GLU 40 CO 0.01 0.00 0.00 1.28 -1.00 0.00 0.00 179.01 179.30 2krk n LEU 41 N -2.48 2.18 -3.39 1.33 4.77 -0.22 -4.57 117.00 114.62 2krk n LEU 41 Ca 0.02 -0.91 -0.27 0.00 -0.03 0.00 0.00 56.01 54.82 2krk n LEU 41 Cb 0.29 -0.14 -0.08 0.00 -2.33 0.00 0.00 43.42 41.16 2krk n LEU 41 CO 0.24 0.46 0.05 0.23 -1.33 0.00 0.00 177.39 177.04 2krk n MET 42 N 0.66 2.42 -2.41 3.23 2.81 -0.75 -4.98 117.12 118.10 2krk n MET 42 Ca 0.17 -4.58 -0.40 0.00 -1.81 0.00 0.00 57.70 51.09 2krk n MET 42 Cb 0.41 -2.18 -0.03 0.00 -0.71 0.00 0.00 33.22 30.71 2krk n MET 42 CO 0.00 0.00 0.00 -1.25 1.51 0.00 0.00 175.97 176.23 2krk s PRO 43 N -2.42 3.08 0.00 0.03 0.04 -1.26 -3.30 135.00 131.17 2krk s PRO 43 Ca 0.40 -0.18 0.00 0.00 0.04 0.00 0.00 61.00 61.26 2krk s PRO 43 Cb 0.16 -4.44 0.00 0.00 0.04 0.00 0.00 34.50 30.25 2krk s PRO 43 CO -0.02 -2.36 0.00 0.41 0.04 0.00 0.00 177.00 175.07 2krk n GLY 44 N 5.75 0.84 3.62 0.56 0.00 -1.26 -5.04 105.19 109.65 2krk n GLY 44 Ca 0.13 -0.07 -0.43 0.00 0.00 0.00 0.00 46.02 45.66 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 -2.00 3.20 0.92 4.61 0.00 -1.21 -4.88 121.76 122.40 2krk s ALA 45 Ca 0.00 0.07 -0.13 0.00 0.00 0.00 0.00 51.96 51.90 2krk s ALA 45 Cb 0.00 -3.86 0.14 0.00 0.00 0.00 0.00 23.12 19.40 2krk s ALA 45 CO 0.00 -2.08 1.16 -1.12 0.00 0.00 0.00 175.76 173.72 2krk s SER 46 N 3.63 3.48 0.29 0.00 0.01 -1.26 -4.61 113.70 115.23 2krk s SER 46 Ca 0.62 0.85 0.03 0.00 1.31 0.00 0.00 55.95 58.76 2krk s SER 46 Cb -0.17 -1.34 0.69 0.00 0.21 0.00 0.00 66.02 65.41 2krk s SER 46 CO 0.28 -2.56 1.71 1.23 0.41 0.00 0.00 173.24 174.31 2krk h GLY 47 N -1.50 1.50 1.31 3.44 0.00 -1.95 0.68 103.07 106.54 2krk h GLY 47 Ca -0.49 -0.18 -0.04 0.00 0.00 0.00 0.00 47.33 46.62 2krk h GLY 47 CO 0.59 -0.23 0.21 0.00 0.00 0.00 0.00 176.54 177.12 2krk h ALA 48 N 1.68 1.25 -0.16 3.60 0.00 -1.97 -2.07 119.26 121.59 2krk h ALA 48 Ca 0.54 -0.17 -0.14 0.00 0.00 0.00 0.00 54.91 55.13 2krk h ALA 48 Cb 0.99 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.54 2krk h ALA 48 CO -0.50 0.54 -0.46 0.93 0.00 0.00 0.00 179.25 179.76 2krk h GLU 49 N 0.87 0.59 -0.84 0.00 4.39 -1.24 -3.07 114.58 115.27 2krk h GLU 49 Ca 0.20 -0.42 0.05 0.00 0.34 0.00 0.00 59.36 59.53 2krk h GLU 49 Cb 0.21 0.07 -0.06 0.00 -0.10 0.00 0.00 28.75 28.87 2krk h GLU 49 CO -0.01 1.04 0.53 0.28 -1.16 0.00 0.00 179.01 179.69 2krk h VAL 50 N 0.24 1.07 -0.64 3.13 2.07 -1.15 -0.91 116.25 120.05 2krk h VAL 50 Ca -0.01 -0.34 0.06 0.00 0.82 0.00 0.00 66.70 67.23 2krk h VAL 50 Cb 1.08 -0.00 -0.04 0.00 -1.52 0.00 0.00 31.29 30.81 2krk h VAL 50 CO 0.10 0.18 0.42 0.50 0.02 0.00 0.00 177.57 178.79 2krk h LYS 51 N 0.98 0.63 -0.54 1.57 3.11 -1.36 -1.77 116.57 119.19 2krk h LYS 51 Ca 0.36 -0.04 -0.06 0.00 -2.81 0.00 0.00 60.65 58.10 2krk h LYS 51 Cb 0.12 -0.14 -0.02 0.00 -1.00 0.00 0.00 32.23 31.18 2krk h LYS 51 CO -0.15 0.42 0.10 0.78 -2.81 0.00 0.00 179.45 177.78 2krk h GLY 52 N 0.65 0.95 0.84 5.01 0.00 -1.08 -2.69 103.07 106.75 2krk h GLY 52 Ca 0.28 -0.62 0.00 0.00 0.00 0.00 0.00 47.33 46.98 2krk h GLY 52 CO -0.08 0.58 -0.16 -2.08 0.00 0.00 0.00 176.54 174.79 2krk h VAL 53 N 0.77 0.65 -0.37 4.60 2.07 -0.89 -0.63 116.25 122.46 2krk h VAL 53 Ca 0.16 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.68 2krk h VAL 53 Cb 0.39 0.65 -0.02 0.00 -1.52 0.00 0.00 31.29 30.79 2krk h VAL 53 CO 0.01 0.00 0.20 0.00 0.02 0.00 0.00 177.57 177.80 2krk h THR 55 N 0.50 1.30 -0.72 0.00 2.02 -1.15 -3.19 112.91 111.66 2krk h THR 55 Ca 0.13 -1.06 -0.05 0.00 0.77 0.00 0.00 66.41 66.20 2krk h THR 55 Cb 0.02 2.00 -0.03 0.00 -1.74 0.00 0.00 68.15 68.39 2krk h THR 55 CO -0.02 0.27 0.25 -0.33 0.37 0.00 0.00 175.52 176.05 2krk h GLU 56 N -0.51 1.10 -0.68 6.66 4.39 -0.86 -2.82 114.58 121.86 2krk h GLU 56 Ca -0.00 -0.22 0.13 0.00 0.34 0.00 0.00 59.36 59.61 2krk h GLU 56 Cb 0.47 -0.17 -0.10 0.00 -0.10 0.00 0.00 28.75 28.86 2krk h GLU 56 CO 0.01 0.92 0.18 0.00 -1.16 0.00 0.00 179.01 178.96 2krk h ALA 57 N 1.20 0.86 -0.66 3.43 0.00 -1.10 0.30 119.26 123.29 2krk h ALA 57 Ca 0.24 0.14 -0.06 0.00 0.00 0.00 0.00 54.91 55.22 2krk h ALA 57 Cb 0.27 0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.21 2krk h ALA 57 CO -0.01 -0.30 0.17 0.78 0.00 0.00 0.00 179.25 179.89 2krk h GLY 58 N 0.30 1.12 0.81 0.00 0.00 -1.50 -3.12 103.07 100.68 2krk h GLY 58 Ca 0.37 -0.68 0.04 0.00 0.00 0.00 0.00 47.33 47.06 2krk h GLY 58 CO -0.44 0.64 0.48 -0.33 0.00 0.00 0.00 176.54 176.88 2krk h MET 59 N 1.00 0.88 -0.61 4.80 2.07 -0.73 0.41 114.93 122.75 2krk h MET 59 Ca 0.21 -0.05 0.01 0.00 -2.07 0.00 0.00 59.70 57.79 2krk h MET 59 Cb 0.34 -0.20 -0.03 0.00 -1.87 0.00 0.00 31.60 29.84 2krk h MET 59 CO 0.00 0.58 0.40 1.88 1.07 0.00 0.00 176.91 180.84 2krk h TYR 60 N 0.91 0.77 -0.54 -0.22 0.05 -1.27 0.35 116.97 117.02 2krk h TYR 60 Ca 0.32 0.02 -0.06 0.00 0.05 0.00 0.00 58.73 59.05 2krk h TYR 60 Cb 0.08 -0.26 -0.02 0.00 1.01 0.00 0.00 36.73 37.54 2krk h TYR 60 CO -0.04 0.49 0.10 0.00 -1.05 0.00 0.00 178.16 177.66 2krk h ALA 61 N 1.22 0.72 -0.56 3.88 0.00 -1.38 -3.01 119.26 120.13 2krk h ALA 61 Ca 0.22 -0.24 -0.09 0.00 0.00 0.00 0.00 54.91 54.81 2krk h ALA 61 Cb -0.09 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.48 2krk h ALA 61 CO -0.05 0.45 0.01 -0.07 0.00 0.00 0.00 179.25 179.59 2krk h LEU 62 N 0.78 0.95 -1.52 0.00 3.38 -0.48 0.22 115.31 118.64 2krk h LEU 62 Ca 0.17 -0.30 -0.04 0.00 0.09 0.00 0.00 57.88 57.80 2krk h LEU 62 Cb 0.39 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 2krk h LEU 62 CO 0.01 1.02 -0.17 0.08 0.09 0.00 0.00 178.44 179.47 2krk h ARG 63 N 0.86 0.00 -0.01 1.13 0.11 -0.95 0.48 114.38 116.00 2krk h ARG 63 Ca 0.16 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.24 2krk h ARG 63 Cb 0.52 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.60 2krk h ARG 63 CO 0.03 0.17 -0.38 0.39 0.10 0.00 0.00 179.97 180.27 2krk n GLU 64 N -3.47 0.62 -2.09 0.08 1.02 -1.05 -4.96 120.64 110.79 2krk n GLU 64 Ca -0.01 -0.39 -0.17 0.00 -0.02 0.00 0.00 57.16 56.57 2krk n GLU 64 Cb 0.33 -1.49 -0.03 0.00 -0.02 0.00 0.00 31.44 30.24 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 -0.85 -1.29 -2.02 3.49 3.00 0.16 -5.01 116.66 114.15 2krk n ARG 65 Ca 0.10 0.89 -0.32 0.00 -0.01 0.00 0.00 57.85 58.51 2krk n ARG 65 Cb 0.36 -5.25 0.01 0.00 0.00 0.00 0.00 32.46 27.57 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 -4.44 3.49 -0.14 5.56 0.52 0.55 -4.97 118.95 119.52 2krk s ARG 66 Ca 0.00 0.98 0.08 0.00 -0.52 0.00 0.00 55.73 56.27 2krk s ARG 66 Cb 0.00 -2.06 -0.23 0.00 0.52 0.00 0.00 34.95 33.17 2krk s ARG 66 CO 0.00 -0.66 0.30 0.28 0.02 0.00 0.00 175.30 175.24 2krk n VAL 67 N -2.27 1.58 -3.72 3.52 0.31 -1.26 -4.50 118.33 111.98 2krk n VAL 67 Ca 0.07 -0.74 -0.36 0.00 -0.01 0.00 0.00 64.34 63.30 2krk n VAL 67 Cb 0.54 -1.11 -0.10 0.00 -0.91 0.00 0.00 33.84 32.25 2krk n VAL 67 CO 0.00 0.00 0.00 -1.00 -1.32 0.00 0.00 176.83 174.51 2krk s HIS 68 N -2.55 3.27 -0.01 3.52 3.76 -1.26 -4.39 115.29 117.62 2krk s HIS 68 Ca -0.15 0.11 -0.26 0.00 -0.15 0.00 0.00 55.06 54.61 2krk s HIS 68 Cb 0.07 -2.25 -0.04 0.00 1.11 0.00 0.00 32.58 31.48 2krk s HIS 68 CO 0.78 0.00 0.82 0.08 -0.85 0.00 0.00 174.74 175.57 2krk s VAL 69 N 1.09 4.89 0.35 -0.90 1.01 0.73 -4.84 120.40 122.73 2krk s VAL 69 Ca 0.07 1.71 0.07 0.00 0.00 0.00 0.00 61.98 63.83 2krk s VAL 69 Cb -0.14 -4.16 -0.02 0.00 0.00 0.00 0.00 36.38 32.06 2krk s VAL 69 CO 0.04 0.25 0.38 0.42 0.00 0.00 0.00 175.10 176.20 2krk s THR 70 N 0.64 3.61 0.45 3.92 -4.23 -1.26 -1.29 115.64 117.48 2krk s THR 70 Ca 0.43 -1.21 0.11 0.00 -1.18 0.00 0.00 61.69 59.85 2krk s THR 70 Cb -0.20 -3.24 0.28 0.00 1.34 0.00 0.00 72.50 70.69 2krk s THR 70 CO 0.23 -0.14 2.07 -0.61 -0.54 0.00 0.00 174.62 175.63 2krk h GLN 71 N 1.05 0.35 -0.75 3.99 4.15 -1.94 -2.23 115.11 119.74 2krk h GLN 71 Ca -0.44 -0.02 -0.05 0.00 0.77 0.00 0.00 58.65 58.91 2krk h GLN 71 Cb 1.26 -0.08 -0.03 0.00 0.21 0.00 0.00 27.48 28.84 2krk h GLN 71 CO 0.55 0.23 0.27 0.93 -1.93 0.00 0.00 178.83 178.89 2krk h GLU 72 N 0.36 1.12 -0.67 1.69 5.08 -1.97 -1.67 114.58 118.52 2krk h GLU 72 Ca 0.14 -0.21 -0.06 0.00 -1.00 0.00 0.00 59.36 58.23 2krk h GLU 72 Cb 0.11 -0.18 -0.03 0.00 0.50 0.00 0.00 28.75 29.16 2krk h GLU 72 CO -0.03 0.93 0.19 -0.44 -1.00 0.00 0.00 179.01 178.65 2krk h ASP 73 N 1.09 1.00 -0.00 1.42 3.32 -1.75 -1.33 116.42 120.17 2krk h ASP 73 Ca 0.25 -0.22 -0.00 0.00 0.02 0.00 0.00 57.03 57.07 2krk h ASP 73 Cb 0.24 -0.26 -0.00 0.00 0.22 0.00 0.00 39.33 39.53 2krk h ASP 73 CO -0.02 0.96 0.00 -0.26 -1.72 0.00 0.00 179.24 178.21 2krk h PHE 74 N 1.00 0.00 -0.14 4.55 -1.00 -1.19 -1.13 116.94 119.03 2krk h PHE 74 Ca 0.21 -0.00 -0.06 0.00 2.81 0.00 0.00 57.97 60.93 2krk h PHE 74 Cb 0.34 -0.00 -0.01 0.00 3.61 0.00 0.00 35.95 39.88 2krk h PHE 74 CO 0.03 0.07 -0.20 1.05 -1.61 0.00 0.00 178.31 177.64 2krk h GLU 75 N -0.06 0.23 -0.34 1.51 4.11 -1.27 0.51 114.58 119.27 2krk h GLU 75 Ca 0.00 -0.07 -0.02 0.00 0.07 0.00 0.00 59.36 59.34 2krk h GLU 75 Cb 0.07 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.27 2krk h GLU 75 CO -0.00 0.43 0.11 0.52 0.07 0.00 0.00 179.01 180.14 2krk h MET 76 N 0.22 0.48 -0.17 1.06 2.86 -1.02 -0.45 114.93 117.90 2krk h MET 76 Ca 0.04 -0.06 -0.17 0.00 -2.06 0.00 0.00 59.70 57.44 2krk h MET 76 Cb 0.48 -0.09 -0.00 0.00 0.06 0.00 0.00 31.60 32.05 2krk h MET 76 CO 0.03 0.42 -0.60 0.00 1.06 0.00 0.00 176.91 177.83 2krk h ALA 77 N 1.65 0.63 -0.46 6.32 0.00 0.21 -2.03 119.26 125.58 2krk h ALA 77 Ca 0.12 -0.54 -0.00 0.00 0.00 0.00 0.00 54.91 54.49 2krk h ALA 77 Cb 0.14 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 2krk h ALA 77 CO -0.01 0.70 0.28 0.28 0.00 0.00 0.00 179.25 180.50 2krk h VAL 78 N 0.43 1.14 -0.39 0.00 2.07 -0.37 -0.08 116.25 119.05 2krk h VAL 78 Ca -0.00 -0.33 -0.02 0.00 0.82 0.00 0.00 66.70 67.17 2krk h VAL 78 Cb 1.16 0.53 -0.02 0.00 -1.52 0.00 0.00 31.29 31.44 2krk h VAL 78 CO 0.11 0.15 0.18 0.00 0.02 0.00 0.00 177.57 178.03 2krk h ALA 79 N 1.13 1.58 -0.54 1.67 0.00 -1.08 0.36 119.26 122.38 2krk h ALA 79 Ca 0.17 -0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 2krk h ALA 79 Cb -0.00 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 2krk h ALA 79 CO -0.03 0.34 0.04 -0.22 0.00 0.00 0.00 179.25 179.38 2krk h LYS 80 N 0.54 0.93 0.00 0.00 1.63 -0.60 -2.78 116.57 116.29 2krk h LYS 80 Ca 0.14 -0.27 0.00 0.00 -0.85 0.00 0.00 60.65 59.66 2krk h LYS 80 Cb 0.08 -0.09 0.00 0.00 -0.60 0.00 0.00 32.23 31.61 2krk h LYS 80 CO -0.02 0.92 -0.42 0.28 -3.45 0.00 0.00 179.45 176.77 2krk n VAL 81 N -4.31 1.12 0.06 2.00 0.31 -0.12 -4.54 118.33 112.84 2krk n VAL 81 Ca 0.02 0.28 -0.01 0.00 -0.01 0.00 0.00 64.34 64.61 2krk n VAL 81 Cb 0.30 -2.20 0.27 0.00 -0.91 0.00 0.00 33.84 31.30 2krk n VAL 81 CO 0.00 0.00 0.00 0.24 -1.32 0.00 0.00 176.83 175.75 2krk h MET 82 N -0.79 0.36 -3.84 5.55 2.86 -0.48 -3.46 114.93 115.13 2krk h MET 82 Ca 0.00 -0.12 -0.23 0.00 -2.06 0.00 0.00 59.70 57.29 2krk h MET 82 Cb 0.42 -0.03 -0.01 0.00 0.06 0.00 0.00 31.60 32.03 2krk h MET 82 CO 0.00 0.57 -0.29 1.04 1.06 0.00 0.00 176.91 179.28 2krk n GLN 83 N -4.16 -2.25 -2.20 1.72 6.02 -1.05 -4.90 117.38 110.57 2krk n GLN 83 Ca -0.00 0.56 -0.41 0.00 -0.01 0.00 0.00 57.00 57.14 2krk n GLN 83 Cb 0.36 -5.14 -0.03 0.00 1.02 0.00 0.00 30.24 26.45 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 -4.97 4.41 -0.64 -1.09 2.47 -1.26 -4.98 119.74 113.68 2krk s LYS 84 Ca 0.00 2.11 -0.24 0.00 -1.56 0.00 0.00 55.97 56.28 2krk s LYS 84 Cb 0.00 -3.13 0.06 0.00 -1.46 0.00 0.00 37.83 33.30 2krk s LYS 84 CO 0.00 -0.15 1.00 -0.51 0.16 0.00 0.00 175.35 175.85 2krk s ASP 85 N -0.27 6.22 0.00 1.43 1.01 -1.26 -5.07 116.67 118.73 2krk s ASP 85 Ca 0.51 -0.72 0.00 0.00 0.71 0.00 0.00 52.55 53.05 2krk s ASP 85 Cb -0.38 -2.44 0.00 0.00 1.01 0.00 0.00 42.92 41.11 2krk s ASP 85 CO 0.46 -1.43 0.00 -1.20 0.21 0.00 0.00 175.17 173.21