#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 -0.52 3.68 3.17 0.00 -1.26 -5.14 105.19 105.12 2krk n GLY 2 Ca 0.00 -0.85 -0.42 0.00 0.00 0.00 0.00 46.02 44.75 2krk n GLY 2 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 2krk n HIS 3 N 7.69 1.98 -3.78 1.61 -0.00 -1.26 -4.99 115.22 116.48 2krk n HIS 3 Ca 0.00 0.55 -0.37 0.00 -0.00 0.00 0.00 57.72 57.90 2krk n HIS 3 Cb 0.00 -2.36 -0.13 0.00 -0.00 0.00 0.00 29.99 27.50 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 -1.15 3.27 0.25 -1.40 4.02 -1.26 -5.08 115.29 113.94 2krk s HIS 4 Ca 0.59 -1.56 -0.31 0.00 1.02 0.00 0.00 55.06 54.79 2krk s HIS 4 Cb -0.56 -2.29 -0.12 0.00 -1.02 0.00 0.00 32.58 28.60 2krk s HIS 4 CO 0.60 -0.76 1.66 -3.38 1.02 0.00 0.00 174.74 173.88 2krk s HIS 5 N 1.36 2.82 -1.01 1.40 0.00 -1.26 -2.51 115.29 116.09 2krk s HIS 5 Ca -0.02 0.56 0.00 0.00 -3.00 0.00 0.00 55.06 52.60 2krk s HIS 5 Cb -0.20 -4.11 0.00 0.00 -4.00 0.00 0.00 32.58 24.27 2krk s HIS 5 CO 0.02 -3.96 0.00 0.72 -1.00 0.00 0.00 174.74 170.51 2krk n HIS 6 N 3.05 -0.32 -2.54 0.38 -0.00 -1.26 -4.95 115.22 109.59 2krk n HIS 6 Ca 0.12 0.00 -0.42 0.00 -0.00 0.00 0.00 57.72 57.42 2krk n HIS 6 Cb 0.36 -2.35 -0.01 0.00 -0.00 0.00 0.00 29.99 27.99 2krk n HIS 6 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2krk s HIS 7 N -2.49 2.71 -0.36 4.41 5.65 -1.04 -4.52 115.29 119.64 2krk s HIS 7 Ca 0.00 -1.45 0.16 0.00 0.25 0.00 0.00 55.06 54.02 2krk s HIS 7 Cb 0.00 -4.69 -0.21 0.00 -1.18 0.00 0.00 32.58 26.49 2krk s HIS 7 CO 0.00 -1.76 0.50 -2.39 -0.65 0.00 0.00 174.74 170.45 2krk n HIS 8 N 8.91 0.00 -2.37 3.88 -0.00 -1.26 -4.84 115.22 119.54 2krk n HIS 8 Ca 0.49 0.00 -0.43 0.00 -0.00 0.00 0.00 57.72 57.78 2krk n HIS 8 Cb 0.46 -0.20 -0.02 0.00 -0.00 0.00 0.00 29.99 30.23 2krk n HIS 8 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 2krk s SER 9 N -3.22 6.39 -0.23 4.39 0.15 -1.26 -4.35 113.70 115.57 2krk s SER 9 Ca -0.00 0.86 -0.04 0.00 0.70 0.00 0.00 55.95 57.46 2krk s SER 9 Cb 0.11 -2.54 0.02 0.00 -1.71 0.00 0.00 66.02 61.90 2krk s SER 9 CO 0.66 -1.38 0.08 1.57 1.20 0.00 0.00 173.24 175.38 2krk n HIS 10 N 8.61 -3.72 -1.89 3.44 -0.00 -1.26 -5.07 115.22 115.33 2krk n HIS 10 Ca 0.16 1.85 -0.11 0.00 0.46 0.00 0.00 57.72 60.08 2krk n HIS 10 Cb 0.48 -3.71 0.07 0.00 -0.12 0.00 0.00 29.99 26.71 2krk n HIS 10 CO 0.00 0.00 0.00 -0.35 0.46 0.00 0.00 176.34 176.45 2krk n PRO 11 N 0.95 -0.13 -1.96 1.57 -0.04 -1.26 -5.10 135.00 129.04 2krk n PRO 11 Ca -0.14 -1.02 -0.30 0.00 -0.04 0.00 0.00 63.50 62.00 2krk n PRO 11 Cb 0.22 -0.43 0.02 0.00 -0.04 0.00 0.00 33.50 33.26 2krk n PRO 11 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 2krk s ASN 12 N -2.91 5.99 0.17 3.54 2.47 -1.26 -4.84 114.94 118.09 2krk s ASN 12 Ca 0.30 1.27 -0.15 0.00 0.42 0.00 0.00 52.86 54.70 2krk s ASN 12 Cb -0.01 -2.27 0.11 0.00 -1.45 0.00 0.00 41.25 37.63 2krk s ASN 12 CO 0.21 -0.99 1.73 -0.08 -3.72 0.00 0.00 177.10 174.25 2krk h GLU 13 N -0.37 0.22 -0.76 0.43 4.81 -1.99 0.14 114.58 117.07 2krk h GLU 13 Ca -0.45 -0.01 0.03 0.00 -0.13 0.00 0.00 59.36 58.80 2krk h GLU 13 Cb 1.21 -0.05 -0.04 0.00 0.63 0.00 0.00 28.75 30.50 2krk h GLU 13 CO 0.62 0.15 0.50 1.49 -0.73 0.00 0.00 179.01 181.04 2krk h GLU 14 N 0.23 0.91 -0.01 1.92 4.22 -1.98 0.02 114.58 119.89 2krk h GLU 14 Ca 0.20 -0.05 -0.00 0.00 0.08 0.00 0.00 59.36 59.58 2krk h GLU 14 Cb 0.23 -0.20 -0.00 0.00 0.50 0.00 0.00 28.75 29.27 2krk h GLU 14 CO -0.24 0.60 -0.00 0.00 -2.18 0.00 0.00 179.01 177.18 2krk h ALA 15 N 1.55 0.01 -0.71 2.92 0.00 -1.51 0.15 119.26 121.67 2krk h ALA 15 Ca 0.30 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 55.00 2krk h ALA 15 Cb 0.03 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 2krk h ALA 15 CO -0.08 -0.31 0.32 0.07 0.00 0.00 0.00 179.25 179.25 2krk h ARG 16 N -0.33 1.02 -0.40 0.00 0.11 -0.85 -3.02 114.38 110.91 2krk h ARG 16 Ca 0.00 -0.15 -0.12 0.00 0.10 0.00 0.00 59.98 59.81 2krk h ARG 16 Cb 0.35 -0.19 -0.01 0.00 1.11 0.00 0.00 29.97 31.24 2krk h ARG 16 CO 0.00 0.80 -0.23 1.25 0.10 0.00 0.00 179.97 181.89 2krk h LEU 17 N 1.01 0.90 -1.66 0.08 5.85 -0.86 -3.12 115.31 117.52 2krk h LEU 17 Ca 0.24 -0.42 0.06 0.00 0.84 0.00 0.00 57.88 58.60 2krk h LEU 17 Cb 0.13 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 40.88 2krk h LEU 17 CO -0.03 1.12 0.32 -0.78 -0.34 0.00 0.00 178.44 178.74 2krk h ASP 18 N 0.68 0.37 -0.88 1.25 3.58 -0.57 -0.87 116.42 119.97 2krk h ASP 18 Ca 0.08 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.52 2krk h ASP 18 Cb 0.80 -0.08 -0.04 0.00 1.72 0.00 0.00 39.33 41.73 2krk h ASP 18 CO 0.07 0.24 0.50 0.40 -2.88 0.00 0.00 179.24 177.57 2krk h ILE 19 N 0.42 1.25 -0.67 2.25 2.04 -1.52 -1.53 117.51 119.74 2krk h ILE 19 Ca 0.21 -0.61 -0.03 0.00 1.00 0.00 0.00 64.86 65.43 2krk h ILE 19 Cb 0.30 0.04 -0.03 0.00 -0.74 0.00 0.00 36.82 36.38 2krk h ILE 19 CO -0.05 0.28 0.30 -0.07 0.00 0.00 0.00 178.15 178.60 2krk h LEU 20 N 1.24 0.91 0.03 1.44 4.07 -1.25 -2.83 115.31 118.91 2krk h LEU 20 Ca 0.31 -0.15 0.03 0.00 0.08 0.00 0.00 57.88 58.15 2krk h LEU 20 Cb 0.00 -0.23 -0.04 0.00 1.08 0.00 0.00 40.66 41.47 2krk h LEU 20 CO -0.05 0.81 -0.25 0.11 -1.08 0.00 0.00 178.44 177.97 2krk h LYS 21 N 0.95 -0.40 -0.12 1.13 1.57 -1.03 -0.45 116.57 118.21 2krk h LYS 21 Ca 0.23 0.03 0.05 0.00 -1.87 0.00 0.00 60.65 59.08 2krk h LYS 21 Cb 0.16 0.09 -0.06 0.00 0.08 0.00 0.00 32.23 32.50 2krk h LYS 21 CO -0.02 -0.26 -0.29 0.82 -0.57 0.00 0.00 179.45 179.12 2krk h ILE 22 N -0.41 0.33 -0.02 1.86 2.04 -1.18 -1.79 117.51 118.34 2krk h ILE 22 Ca 0.05 0.00 -0.23 0.00 1.00 0.00 0.00 64.86 65.68 2krk h ILE 22 Cb 0.48 0.33 0.01 0.00 -0.74 0.00 0.00 36.82 36.90 2krk h ILE 22 CO -0.20 0.00 -0.92 0.45 0.00 0.00 0.00 178.15 177.47 2krk h HIS 23 N -0.37 0.73 -0.75 1.37 3.86 -1.45 -3.21 115.15 115.33 2krk h HIS 23 Ca 0.10 -0.38 -0.01 0.00 -1.16 0.00 0.00 60.37 58.92 2krk h HIS 23 Cb 0.52 -0.09 -0.04 0.00 1.06 0.00 0.00 27.41 28.86 2krk h HIS 23 CO -0.38 1.20 0.44 0.66 0.86 0.00 0.00 177.93 180.71 2krk h SER 24 N 0.30 0.91 0.00 2.45 4.64 -0.97 -1.57 113.55 119.31 2krk h SER 24 Ca -0.08 -0.07 0.00 0.00 -0.47 0.00 0.00 61.79 61.16 2krk h SER 24 Cb 1.55 -0.23 0.00 0.00 -0.31 0.00 0.00 62.40 63.41 2krk h SER 24 CO 0.17 0.72 0.03 0.03 -0.87 0.00 0.00 176.83 176.91 2krk h ARG 25 N 1.03 0.00 0.00 4.77 3.08 -1.32 -0.67 114.38 121.27 2krk h ARG 25 Ca 0.27 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.32 2krk h ARG 25 Cb -0.01 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.04 2krk h ARG 25 CO -0.05 0.00 -0.61 1.63 -1.07 0.00 0.00 179.97 179.88 2krk n LYS 26 N -2.56 0.29 -1.39 0.04 4.76 -0.59 -4.92 118.16 113.78 2krk n LYS 26 Ca -0.02 0.09 0.00 0.00 -2.87 0.00 0.00 58.31 55.51 2krk n LYS 26 Cb 0.08 -1.69 0.00 0.00 -1.84 0.00 0.00 35.03 31.58 2krk n LYS 26 CO 0.00 0.00 0.00 -1.33 -1.37 0.00 0.00 177.40 174.70 2krk n MET 27 N -2.11 1.41 -3.32 1.97 2.81 -0.26 -5.11 117.12 112.51 2krk n MET 27 Ca 0.03 0.00 -0.38 0.00 -1.81 0.00 0.00 57.70 55.54 2krk n MET 27 Cb 0.44 0.00 -0.06 0.00 -0.71 0.00 0.00 33.22 32.88 2krk n MET 27 CO 0.00 0.00 0.00 1.21 1.51 0.00 0.00 175.97 178.69 2krk s ASN 28 N -1.00 6.61 0.26 7.83 3.84 -1.26 -5.02 114.94 126.21 2krk s ASN 28 Ca 0.00 0.73 0.11 0.00 0.21 0.00 0.00 52.86 53.91 2krk s ASN 28 Cb 0.00 -2.27 -0.05 0.00 -0.55 0.00 0.00 41.25 38.38 2krk s ASN 28 CO 0.00 -0.04 -0.15 -0.76 -2.79 0.00 0.00 177.10 173.36 2krk s LEU 29 N 0.92 2.74 0.67 3.21 1.43 -1.26 -0.25 118.68 126.13 2krk s LEU 29 Ca 0.24 -0.90 -0.10 0.00 -1.03 0.00 0.00 54.13 52.34 2krk s LEU 29 Cb -0.15 -1.28 0.01 0.00 0.03 0.00 0.00 46.19 44.80 2krk s LEU 29 CO 0.09 0.04 1.04 0.28 0.23 0.00 0.00 176.35 178.04 2krk s THR 30 N -2.34 3.63 -0.36 5.49 -1.32 0.04 -4.67 115.64 116.12 2krk s THR 30 Ca 0.29 0.40 -0.14 0.00 -1.21 0.00 0.00 61.69 61.03 2krk s THR 30 Cb -0.06 -3.51 -0.01 0.00 -1.51 0.00 0.00 72.50 67.42 2krk s THR 30 CO 0.16 -0.63 0.31 -0.13 -2.21 0.00 0.00 174.62 172.11 2krk s ARG 31 N -5.26 3.42 0.00 7.08 3.00 -1.26 -4.37 118.95 121.57 2krk s ARG 31 Ca 0.57 -0.62 0.00 0.00 0.00 0.00 0.00 55.73 55.68 2krk s ARG 31 Cb -0.11 -3.84 0.00 0.00 0.00 0.00 0.00 34.95 31.00 2krk s ARG 31 CO 0.50 -0.54 0.00 0.41 0.00 0.00 0.00 175.30 175.67 2krk n GLY 32 N 5.06 0.63 3.41 -3.53 0.00 -1.26 -5.12 105.19 104.37 2krk n GLY 32 Ca -0.11 -0.27 -0.33 0.00 0.00 0.00 0.00 46.02 45.32 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 -1.38 3.08 -0.46 -0.61 2.07 -1.26 -5.00 121.20 117.63 2krk s ILE 33 Ca 0.00 -0.67 -0.13 0.00 -1.41 0.00 0.00 60.65 58.43 2krk s ILE 33 Cb 0.00 -2.26 0.08 0.00 0.13 0.00 0.00 42.46 40.41 2krk s ILE 33 CO 0.00 0.55 0.36 0.21 -1.91 0.00 0.00 174.94 174.15 2krk s ASN 34 N -0.01 5.99 0.21 4.50 2.47 -1.26 -4.94 114.94 121.90 2krk s ASN 34 Ca -0.03 -1.42 0.09 0.00 0.42 0.00 0.00 52.86 51.91 2krk s ASN 34 Cb -0.14 -2.12 0.12 0.00 -1.45 0.00 0.00 41.25 37.66 2krk s ASN 34 CO 0.04 -0.63 1.47 -0.07 -3.72 0.00 0.00 177.10 174.19 2krk h LEU 35 N 8.65 0.00 -0.54 3.21 3.38 -1.99 -3.27 115.31 124.75 2krk h LEU 35 Ca -0.27 0.00 0.05 0.00 0.09 0.00 0.00 57.88 57.75 2krk h LEU 35 Cb 1.10 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.80 2krk h LEU 35 CO 0.85 0.77 0.27 -0.09 0.09 0.00 0.00 178.44 180.33 2krk h ARG 36 N 0.00 0.50 -0.99 1.13 2.43 -1.94 -1.68 114.38 113.83 2krk h ARG 36 Ca -0.01 -0.03 0.21 0.00 -0.81 0.00 0.00 59.98 59.34 2krk h ARG 36 Cb 1.37 -0.11 -0.09 0.00 -0.42 0.00 0.00 29.97 30.72 2krk h ARG 36 CO 0.10 0.33 0.62 -0.22 -1.51 0.00 0.00 179.97 179.29 2krk h LYS 37 N 0.52 0.57 -0.09 0.20 3.11 -2.00 0.72 116.57 119.59 2krk h LYS 37 Ca 0.24 -0.03 -0.04 0.00 -2.81 0.00 0.00 60.65 58.01 2krk h LYS 37 Cb 0.17 -0.13 -0.00 0.00 -1.00 0.00 0.00 32.23 31.27 2krk h LYS 37 CO -0.18 0.37 -0.08 0.82 -2.81 0.00 0.00 179.45 177.57 2krk h ILE 38 N 0.58 1.36 -0.86 2.00 1.08 -1.47 -3.15 117.51 117.05 2krk h ILE 38 Ca 0.56 -1.22 0.03 0.00 -0.39 0.00 0.00 64.86 63.84 2krk h ILE 38 Cb 1.11 1.97 -0.05 0.00 -3.07 0.00 0.00 36.82 36.78 2krk h ILE 38 CO -0.31 0.34 0.56 0.00 -0.69 0.00 0.00 178.15 178.05 2krk h ALA 39 N 0.58 1.12 0.00 1.87 0.00 -0.59 -1.51 119.26 120.74 2krk h ALA 39 Ca 0.02 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 2krk h ALA 39 Cb 0.59 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 18.07 2krk h ALA 39 CO 0.02 0.41 -0.01 0.93 0.00 0.00 0.00 179.25 180.60 2krk h GLU 40 N 1.09 0.00 -0.02 0.00 5.08 -0.95 -0.22 114.58 119.55 2krk h GLU 40 Ca 0.34 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.70 2krk h GLU 40 Cb -0.01 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.24 2krk h GLU 40 CO -0.11 0.01 0.00 1.28 -1.00 0.00 0.00 179.01 179.19 2krk n LEU 41 N -3.19 0.84 -3.91 1.33 4.77 -0.57 -4.53 117.00 111.74 2krk n LEU 41 Ca -0.02 -0.29 -0.29 0.00 -0.03 0.00 0.00 56.01 55.38 2krk n LEU 41 Cb 0.14 -0.01 -0.11 0.00 -2.33 0.00 0.00 43.42 41.11 2krk n LEU 41 CO 0.23 0.14 0.03 0.23 -1.33 0.00 0.00 177.39 176.69 2krk n MET 42 N -0.33 1.98 -2.80 3.23 2.81 -0.10 -4.99 117.12 116.92 2krk n MET 42 Ca 0.20 -4.50 -0.42 0.00 -1.81 0.00 0.00 57.70 51.18 2krk n MET 42 Cb 0.24 -2.31 -0.03 0.00 -0.71 0.00 0.00 33.22 30.41 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 -1.51 4.46 0.00 0.03 0.04 -1.26 -3.74 135.00 133.03 2krk s PRO 43 Ca 0.26 1.24 0.00 0.00 0.04 0.00 0.00 61.00 62.54 2krk s PRO 43 Cb -0.04 -3.49 0.00 0.00 0.04 0.00 0.00 34.50 31.01 2krk s PRO 43 CO -0.16 -0.13 0.00 0.41 0.04 0.00 0.00 177.00 177.16 2krk n GLY 44 N 3.07 1.07 3.88 0.56 0.00 -1.26 -5.03 105.19 107.48 2krk n GLY 44 Ca 0.05 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.77 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 -3.95 3.31 0.00 4.61 0.00 -1.24 -4.70 121.76 119.79 2krk s ALA 45 Ca 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 51.96 51.76 2krk s ALA 45 Cb 0.00 -2.76 0.00 0.00 0.00 0.00 0.00 23.12 20.36 2krk s ALA 45 CO 0.00 -0.14 0.00 -1.13 0.00 0.00 0.00 175.76 174.49 2krk n SER 46 N -1.59 0.44 -0.19 0.00 3.41 -1.26 -4.67 113.62 109.77 2krk n SER 46 Ca 0.03 -0.70 -0.05 0.00 -0.26 0.00 0.00 58.87 57.89 2krk n SER 46 Cb 0.54 0.00 0.02 0.00 -0.26 0.00 0.00 64.21 64.51 2krk n SER 46 CO 0.00 0.00 0.00 1.23 -0.16 0.00 0.00 175.04 176.11 2krk h GLY 47 N 0.00 -0.01 1.11 5.00 0.00 -1.95 -1.21 103.07 106.00 2krk h GLY 47 Ca 0.00 0.38 -0.01 0.00 0.00 0.00 0.00 47.33 47.69 2krk h GLY 47 CO 0.00 -0.22 0.47 0.00 0.00 0.00 0.00 176.54 176.79 2krk h ALA 48 N 1.09 1.24 -0.31 3.60 0.00 -1.99 -0.30 119.26 122.59 2krk h ALA 48 Ca 0.24 -0.12 -0.13 0.00 0.00 0.00 0.00 54.91 54.90 2krk h ALA 48 Cb 0.53 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 2krk h ALA 48 CO -0.64 0.62 -0.34 0.93 0.00 0.00 0.00 179.25 179.82 2krk h GLU 49 N 1.17 0.68 -0.12 0.00 3.07 -1.72 -0.76 114.58 116.90 2krk h GLU 49 Ca 0.30 -0.32 -0.01 0.00 -0.50 0.00 0.00 59.36 58.83 2krk h GLU 49 Cb 0.01 -0.01 -0.01 0.00 -0.84 0.00 0.00 28.75 27.91 2krk h GLU 49 CO -0.05 0.93 0.04 0.28 -1.40 0.00 0.00 179.01 178.81 2krk h VAL 50 N 0.57 1.16 -0.33 3.13 2.07 -0.54 -1.11 116.25 121.20 2krk h VAL 50 Ca 0.06 -0.48 -0.01 0.00 0.82 0.00 0.00 66.70 67.10 2krk h VAL 50 Cb 0.86 1.26 -0.02 0.00 -1.52 0.00 0.00 31.29 31.87 2krk h VAL 50 CO 0.07 0.14 0.17 0.50 0.02 0.00 0.00 177.57 178.48 2krk h LYS 51 N 0.02 0.45 0.20 1.57 3.64 -1.02 -1.15 116.57 120.29 2krk h LYS 51 Ca 0.04 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.38 2krk h LYS 51 Cb 0.19 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 31.90 2krk h LYS 51 CO -0.00 0.34 -0.16 0.78 -2.27 0.00 0.00 179.45 178.14 2krk h GLY 52 N 0.54 -0.37 0.76 5.01 0.00 -0.71 -0.20 103.07 108.10 2krk h GLY 52 Ca 0.12 0.18 0.04 0.00 0.00 0.00 0.00 47.33 47.67 2krk h GLY 52 CO -0.02 -0.16 0.24 -2.08 0.00 0.00 0.00 176.54 174.52 2krk h VAL 53 N -0.37 0.97 -0.52 4.60 2.07 -0.72 0.16 116.25 122.44 2krk h VAL 53 Ca -0.01 -0.16 -0.02 0.00 0.82 0.00 0.00 66.70 67.33 2krk h VAL 53 Cb 0.33 0.45 -0.03 0.00 -1.52 0.00 0.00 31.29 30.53 2krk h VAL 53 CO -0.01 0.09 0.26 0.00 0.02 0.00 0.00 177.57 177.92 2krk h THR 55 N 0.73 1.44 -0.15 0.00 2.02 -0.47 -3.29 112.91 113.20 2krk h THR 55 Ca 0.18 -1.95 -0.06 0.00 0.77 0.00 0.00 66.41 65.36 2krk h THR 55 Cb 0.07 2.53 -0.01 0.00 -1.74 0.00 0.00 68.15 68.99 2krk h THR 55 CO -0.03 0.56 -0.16 -0.33 0.37 0.00 0.00 175.52 175.94 2krk h GLU 56 N -0.17 0.24 -0.85 6.66 4.39 -0.46 -2.51 114.58 121.88 2krk h GLU 56 Ca -0.05 -0.06 0.12 0.00 0.34 0.00 0.00 59.36 59.71 2krk h GLU 56 Cb 1.16 -0.03 -0.08 0.00 -0.10 0.00 0.00 28.75 29.69 2krk h GLU 56 CO 0.09 0.40 0.47 0.00 -1.16 0.00 0.00 179.01 178.81 2krk h ALA 57 N 1.62 1.25 0.00 3.43 0.00 -0.92 0.57 119.26 125.22 2krk h ALA 57 Ca 0.04 0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 2krk h ALA 57 Cb 0.42 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 2krk h ALA 57 CO 0.03 0.01 -0.06 0.78 0.00 0.00 0.00 179.25 180.00 2krk h GLY 58 N 0.72 0.00 1.29 0.00 0.00 -1.53 -2.21 103.07 101.34 2krk h GLY 58 Ca 0.44 0.00 -0.14 0.00 0.00 0.00 0.00 47.33 47.62 2krk h GLY 58 CO -0.31 0.00 -0.37 -0.33 0.00 0.00 0.00 176.54 175.53 2krk h MET 59 N 0.00 0.79 -0.05 4.80 2.07 -0.93 0.54 114.93 122.15 2krk h MET 59 Ca -0.00 -0.40 -0.09 0.00 -2.07 0.00 0.00 59.70 57.14 2krk h MET 59 Cb 0.15 0.00 -0.01 0.00 -1.87 0.00 0.00 31.60 29.87 2krk h MET 59 CO 0.01 1.03 -0.40 1.88 1.07 0.00 0.00 176.91 180.49 2krk h TYR 60 N 0.65 0.13 0.25 -0.22 0.05 -1.24 -2.37 116.97 114.23 2krk h TYR 60 Ca 0.06 -0.03 -0.01 0.00 0.05 0.00 0.00 58.73 58.79 2krk h TYR 60 Cb 0.92 -0.03 0.00 0.00 1.01 0.00 0.00 36.73 38.63 2krk h TYR 60 CO 0.05 0.50 -0.12 0.00 -1.05 0.00 0.00 178.16 177.54 2krk h ALA 61 N 1.49 -0.34 -0.84 3.88 0.00 -1.15 -3.27 119.26 119.03 2krk h ALA 61 Ca 0.01 -0.20 0.04 0.00 0.00 0.00 0.00 54.91 54.76 2krk h ALA 61 Cb 0.76 0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.63 2krk h ALA 61 CO 0.06 -0.44 0.54 -0.07 0.00 0.00 0.00 179.25 179.34 2krk h LEU 62 N -0.85 0.88 -1.42 0.00 3.38 -0.89 0.27 115.31 116.68 2krk h LEU 62 Ca -0.03 0.00 0.10 0.00 0.09 0.00 0.00 57.88 58.03 2krk h LEU 62 Cb 0.51 -0.19 -0.05 0.00 0.09 0.00 0.00 40.66 41.02 2krk h LEU 62 CO 0.06 0.60 0.49 0.08 0.09 0.00 0.00 178.44 179.76 2krk h ARG 63 N 1.03 0.63 -0.47 1.13 0.11 -1.55 -1.35 114.38 113.91 2krk h ARG 63 Ca 0.34 -0.04 0.00 0.00 0.10 0.00 0.00 59.98 60.39 2krk h ARG 63 Cb 0.05 -0.14 0.00 0.00 1.11 0.00 0.00 29.97 30.98 2krk h ARG 63 CO -0.13 0.42 0.00 0.39 0.10 0.00 0.00 179.97 180.75 2krk n GLU 64 N -4.50 2.52 -2.10 0.08 1.02 -0.64 -4.96 120.64 112.06 2krk n GLU 64 Ca 0.13 -2.30 -0.19 0.00 -0.02 0.00 0.00 57.16 54.78 2krk n GLU 64 Cb 0.34 -1.47 -0.03 0.00 -0.02 0.00 0.00 31.44 30.26 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 1.31 -1.44 -2.01 3.49 5.12 0.28 -4.94 116.66 118.45 2krk n ARG 65 Ca 0.19 0.99 -0.42 0.00 -1.93 0.00 0.00 57.85 56.68 2krk n ARG 65 Cb 0.56 -5.46 -0.03 0.00 -1.16 0.00 0.00 32.46 26.37 2krk n ARG 65 CO 0.00 0.00 0.00 1.03 -1.93 0.00 0.00 177.63 176.73 2krk s ARG 66 N -4.51 4.19 0.04 5.56 0.52 0.70 -4.91 118.95 120.54 2krk s ARG 66 Ca 0.00 2.19 -0.19 0.00 -0.52 0.00 0.00 55.73 57.21 2krk s ARG 66 Cb 0.00 -3.89 -0.15 0.00 0.52 0.00 0.00 34.95 31.42 2krk s ARG 66 CO 0.00 -0.81 1.29 0.28 0.02 0.00 0.00 175.30 176.09 2krk h VAL 67 N 5.41 1.36 -3.36 3.52 2.07 -1.92 -3.42 116.25 119.91 2krk h VAL 67 Ca -0.40 -1.56 -0.65 0.00 0.82 0.00 0.00 66.70 64.91 2krk h VAL 67 Cb 1.18 2.01 -0.20 0.00 -1.52 0.00 0.00 31.29 32.76 2krk h VAL 67 CO 0.95 0.47 -0.66 -1.38 0.02 0.00 0.00 177.57 176.96 2krk s HIS 68 N -4.00 3.04 0.19 1.57 0.00 -1.26 -4.66 115.29 110.16 2krk s HIS 68 Ca -0.13 -0.15 -0.30 0.00 -3.00 0.00 0.00 55.06 51.47 2krk s HIS 68 Cb 0.06 -1.89 -0.08 0.00 -4.00 0.00 0.00 32.58 26.66 2krk s HIS 68 CO 0.79 0.11 1.05 0.08 -1.00 0.00 0.00 174.74 175.78 2krk s VAL 69 N -0.03 3.95 0.54 -5.38 1.01 0.65 -4.72 120.40 116.41 2krk s VAL 69 Ca 0.01 1.75 0.06 0.00 0.00 0.00 0.00 61.98 63.81 2krk s VAL 69 Cb -0.13 -4.11 0.04 0.00 0.00 0.00 0.00 36.38 32.18 2krk s VAL 69 CO 0.02 0.33 0.47 0.42 0.00 0.00 0.00 175.10 176.34 2krk s THR 70 N -0.48 1.82 0.39 3.92 -4.23 -1.26 -0.78 115.64 115.02 2krk s THR 70 Ca 0.47 -1.40 0.08 0.00 -1.18 0.00 0.00 61.69 59.66 2krk s THR 70 Cb -0.28 -2.22 0.20 0.00 1.34 0.00 0.00 72.50 71.54 2krk s THR 70 CO 0.34 0.00 1.96 -0.61 -0.54 0.00 0.00 174.62 175.78 2krk h GLN 71 N 0.68 0.39 -0.47 3.99 4.15 -1.94 -2.98 115.11 118.92 2krk h GLN 71 Ca -0.36 -0.06 0.04 0.00 0.77 0.00 0.00 58.65 59.04 2krk h GLN 71 Cb 1.30 -0.07 -0.04 0.00 0.21 0.00 0.00 27.48 28.88 2krk h GLN 71 CO 0.54 0.39 0.24 1.49 -1.93 0.00 0.00 178.83 179.56 2krk h GLU 72 N 0.38 0.46 -0.69 1.69 4.81 -1.99 -2.24 114.58 117.00 2krk h GLU 72 Ca 0.09 -0.03 0.10 0.00 -0.13 0.00 0.00 59.36 59.39 2krk h GLU 72 Cb 0.20 -0.10 -0.07 0.00 0.63 0.00 0.00 28.75 29.41 2krk h GLU 72 CO 0.00 0.30 0.33 -0.44 -0.73 0.00 0.00 179.01 178.47 2krk h ASP 73 N 0.47 0.41 0.40 1.04 5.19 -1.85 -0.77 116.42 121.32 2krk h ASP 73 Ca 0.20 0.07 -0.02 0.00 -0.62 0.00 0.00 57.03 56.66 2krk h ASP 73 Cb 0.11 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.62 2krk h ASP 73 CO -0.14 0.23 -0.19 -0.26 -3.12 0.00 0.00 179.24 175.76 2krk h PHE 74 N 0.56 -0.50 -0.47 4.55 0.04 -1.54 -1.54 116.94 118.04 2krk h PHE 74 Ca 0.34 -0.01 -0.00 0.00 2.80 0.00 0.00 57.97 61.10 2krk h PHE 74 Cb 0.38 0.16 -0.02 0.00 2.20 0.00 0.00 35.95 38.67 2krk h PHE 74 CO -0.12 -0.18 0.29 1.05 -0.60 0.00 0.00 178.31 178.75 2krk h GLU 75 N -0.84 0.63 -0.32 1.51 4.11 -1.28 -0.00 114.58 118.39 2krk h GLU 75 Ca -0.05 -0.05 -0.11 0.00 0.07 0.00 0.00 59.36 59.22 2krk h GLU 75 Cb 0.54 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.64 2krk h GLU 75 CO 0.09 0.44 -0.26 0.52 0.07 0.00 0.00 179.01 179.86 2krk h MET 76 N 0.64 0.65 -0.43 1.06 2.86 -1.16 -2.86 114.93 115.69 2krk h MET 76 Ca 0.17 -0.27 -0.02 0.00 -2.06 0.00 0.00 59.70 57.53 2krk h MET 76 Cb -0.03 -0.03 -0.02 0.00 0.06 0.00 0.00 31.60 31.58 2krk h MET 76 CO -0.03 0.85 0.21 0.00 1.06 0.00 0.00 176.91 178.99 2krk h ALA 77 N 1.15 0.56 -0.42 6.32 0.00 0.01 -2.61 119.26 124.26 2krk h ALA 77 Ca 0.07 -0.11 0.08 0.00 0.00 0.00 0.00 54.91 54.95 2krk h ALA 77 Cb 0.75 -0.17 -0.07 0.00 0.00 0.00 0.00 17.79 18.30 2krk h ALA 77 CO 0.06 0.12 0.02 0.28 0.00 0.00 0.00 179.25 179.73 2krk h VAL 78 N 0.56 0.70 -0.83 0.00 2.07 -0.97 0.02 116.25 117.80 2krk h VAL 78 Ca 0.15 -0.04 0.04 0.00 0.82 0.00 0.00 66.70 67.66 2krk h VAL 78 Cb 0.12 0.56 -0.05 0.00 -1.52 0.00 0.00 31.29 30.40 2krk h VAL 78 CO -0.02 0.02 0.53 0.00 0.02 0.00 0.00 177.57 178.12 2krk h ALA 79 N 1.36 1.09 0.00 1.67 0.00 -1.42 -0.46 119.26 121.50 2krk h ALA 79 Ca 0.21 -0.03 -0.06 0.00 0.00 0.00 0.00 54.91 55.03 2krk h ALA 79 Cb 0.29 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 2krk h ALA 79 CO -0.33 0.34 -0.26 -0.22 0.00 0.00 0.00 179.25 178.78 2krk h LYS 80 N 1.01 0.00 0.00 0.00 3.64 -0.93 -1.66 116.57 118.64 2krk h LYS 80 Ca 0.33 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.71 2krk h LYS 80 Cb 0.03 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.85 2krk h LYS 80 CO -0.12 0.26 -0.09 0.28 -2.27 0.00 0.00 179.45 177.51 2krk h VAL 81 N 0.00 0.00 -0.05 2.00 2.07 -0.28 -3.39 116.25 116.60 2krk h VAL 81 Ca -0.00 -0.79 -0.13 0.00 0.82 0.00 0.00 66.70 66.60 2krk h VAL 81 Cb 0.76 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.52 2krk h VAL 81 CO 0.03 0.00 -0.55 0.24 0.02 0.00 0.00 177.57 177.31 2krk h MET 82 N -0.79 0.14 -5.76 1.57 2.86 -1.23 -3.48 114.93 108.23 2krk h MET 82 Ca 0.00 -0.09 -0.14 0.00 -2.06 0.00 0.00 59.70 57.41 2krk h MET 82 Cb 0.09 0.01 0.00 0.00 0.06 0.00 0.00 31.60 31.76 2krk h MET 82 CO 0.00 0.66 -0.34 1.04 1.06 0.00 0.00 176.91 179.33 2krk n GLN 83 N -3.90 -1.43 -3.53 1.72 6.02 -0.62 -4.98 117.38 110.66 2krk n GLN 83 Ca -0.02 1.32 -0.38 0.00 -0.01 0.00 0.00 57.00 57.91 2krk n GLN 83 Cb 0.57 -4.75 -0.06 0.00 1.02 0.00 0.00 30.24 27.02 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 -3.51 3.93 -0.01 -1.09 2.47 -1.26 -4.98 119.74 115.29 2krk s LYS 84 Ca 0.02 0.32 0.01 0.00 -1.56 0.00 0.00 55.97 54.76 2krk s LYS 84 Cb -0.00 -3.25 0.04 0.00 -1.46 0.00 0.00 37.83 33.15 2krk s LYS 84 CO 0.79 0.62 0.72 -0.40 0.16 0.00 0.00 175.35 177.24 2krk n ASP 85 N 2.15 0.89 -0.44 1.43 5.75 -1.26 -5.16 116.55 119.92 2krk n ASP 85 Ca -0.14 -2.03 0.14 0.00 -0.01 0.00 0.00 54.79 52.75 2krk n ASP 85 Cb 0.53 -0.35 0.56 0.00 -1.03 0.00 0.00 41.12 40.83 2krk n ASP 85 CO 0.00 0.00 0.00 -1.54 -0.11 0.00 0.00 177.20 175.55