#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 2.70 3.55 -5.12 0.00 -1.26 -4.91 105.19 100.16 2krk n GLY 2 Ca 0.00 -1.72 -0.41 0.00 0.00 0.00 0.00 46.02 43.89 2krk n GLY 2 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2krk s HIS 3 N -1.85 2.43 -0.94 1.61 4.02 -1.26 -4.84 115.29 114.45 2krk s HIS 3 Ca 0.00 -0.50 0.27 0.00 1.02 0.00 0.00 55.06 55.85 2krk s HIS 3 Cb 0.00 -4.66 0.85 0.00 -1.02 0.00 0.00 32.58 27.74 2krk s HIS 3 CO 0.00 -2.00 1.67 0.72 1.02 0.00 0.00 174.74 176.15 2krk n HIS 4 N 9.08 0.14 0.03 1.40 8.25 -1.26 -4.60 115.22 128.26 2krk n HIS 4 Ca 0.20 0.04 0.00 0.00 -0.26 0.00 0.00 57.72 57.70 2krk n HIS 4 Cb 0.50 -0.47 0.00 0.00 1.12 0.00 0.00 29.99 31.15 2krk n HIS 4 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2krk n HIS 5 N -1.63 -0.40 -2.03 4.41 -0.00 -1.26 -4.98 115.22 109.33 2krk n HIS 5 Ca 0.06 0.07 -0.33 0.00 -0.00 0.00 0.00 57.72 57.52 2krk n HIS 5 Cb 0.36 0.21 -0.04 0.00 -0.00 0.00 0.00 29.99 30.51 2krk n HIS 5 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2krk s HIS 6 N -1.39 1.71 -0.73 4.41 0.09 -1.26 -4.92 115.29 113.19 2krk s HIS 6 Ca 0.00 0.74 -0.13 0.00 -0.00 0.00 0.00 55.06 55.67 2krk s HIS 6 Cb 0.00 -4.05 0.19 0.00 -0.00 0.00 0.00 32.58 28.72 2krk s HIS 6 CO 0.00 -2.04 0.66 -3.38 -0.00 0.00 0.00 174.74 169.98 2krk s HIS 7 N 9.68 3.61 -0.37 1.40 0.00 -1.26 -4.83 115.29 123.51 2krk s HIS 7 Ca 0.69 -1.93 -0.18 0.00 -3.00 0.00 0.00 55.06 50.64 2krk s HIS 7 Cb -0.10 -3.73 0.00 0.00 -4.00 0.00 0.00 32.58 24.75 2krk s HIS 7 CO 0.11 -0.98 0.52 -1.58 -1.00 0.00 0.00 174.74 171.81 2krk s HIS 8 N 0.49 3.16 0.32 0.38 2.46 -1.26 -5.05 115.29 115.78 2krk s HIS 8 Ca 0.14 0.07 -0.29 0.00 0.47 0.00 0.00 55.06 55.45 2krk s HIS 8 Cb -0.16 -2.99 -0.10 0.00 -0.13 0.00 0.00 32.58 29.20 2krk s HIS 8 CO -0.06 -0.61 1.30 -1.54 -2.47 0.00 0.00 174.74 171.36 2krk s SER 9 N 1.81 6.80 -0.28 9.88 1.04 -1.26 -5.03 113.70 126.65 2krk s SER 9 Ca 0.18 2.66 -0.02 0.00 0.48 0.00 0.00 55.95 59.25 2krk s SER 9 Cb -0.15 -2.65 0.12 0.00 0.10 0.00 0.00 66.02 63.44 2krk s SER 9 CO 0.14 -0.52 0.24 -2.28 0.98 0.00 0.00 173.24 171.81 2krk s HIS 10 N -1.06 -0.24 0.54 5.02 2.46 -1.26 -4.76 115.29 116.00 2krk s HIS 10 Ca 0.49 -0.32 -0.16 0.00 0.47 0.00 0.00 55.06 55.54 2krk s HIS 10 Cb -0.39 -0.57 -0.06 0.00 -0.13 0.00 0.00 32.58 31.42 2krk s HIS 10 CO 0.51 -0.87 1.01 -1.25 -2.47 0.00 0.00 174.74 171.68 2krk s PRO 11 N 2.29 3.75 1.31 2.88 0.04 -1.26 -5.07 135.00 138.94 2krk s PRO 11 Ca 0.09 1.01 -0.22 0.00 0.04 0.00 0.00 61.00 61.92 2krk s PRO 11 Cb -0.15 -2.10 0.33 0.00 0.04 0.00 0.00 34.50 32.62 2krk s PRO 11 CO -0.32 -0.44 1.05 -0.80 0.04 0.00 0.00 177.00 176.53 2krk s ASN 12 N -3.08 -0.06 0.08 6.66 0.01 -1.26 -4.56 114.94 112.74 2krk s ASN 12 Ca 0.60 0.61 -0.35 0.00 -0.71 0.00 0.00 52.86 53.00 2krk s ASN 12 Cb -0.12 -0.81 -0.17 0.00 0.41 0.00 0.00 41.25 40.56 2krk s ASN 12 CO 0.34 -4.72 1.58 -0.08 -1.51 0.00 0.00 177.10 172.71 2krk h GLU 13 N -2.99 -0.98 -0.68 -0.60 4.81 -1.98 0.88 114.58 113.04 2krk h GLU 13 Ca -0.42 0.07 0.02 0.00 -0.13 0.00 0.00 59.36 58.89 2krk h GLU 13 Cb 1.30 0.22 -0.04 0.00 0.63 0.00 0.00 28.75 30.87 2krk h GLU 13 CO 0.28 -0.65 0.44 0.93 -0.73 0.00 0.00 179.01 179.27 2krk h GLU 14 N -1.02 0.85 -0.33 1.92 4.39 -1.98 0.03 114.58 118.45 2krk h GLU 14 Ca -0.07 -0.05 0.03 0.00 0.34 0.00 0.00 59.36 59.61 2krk h GLU 14 Cb 0.86 -0.19 -0.03 0.00 -0.10 0.00 0.00 28.75 29.29 2krk h GLU 14 CO 0.00 0.57 0.15 0.00 -1.16 0.00 0.00 179.01 178.57 2krk h ALA 15 N 1.27 0.40 -0.10 3.43 0.00 -1.85 0.55 119.26 122.95 2krk h ALA 15 Ca 0.26 0.02 -0.16 0.00 0.00 0.00 0.00 54.91 55.02 2krk h ALA 15 Cb -0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 2krk h ALA 15 CO -0.08 -0.23 -0.62 0.07 0.00 0.00 0.00 179.25 178.39 2krk h ARG 16 N 0.32 0.38 -0.26 0.00 0.11 -0.67 -3.18 114.38 111.08 2krk h ARG 16 Ca 0.14 -0.26 -0.10 0.00 0.10 0.00 0.00 59.98 59.86 2krk h ARG 16 Cb 0.07 0.04 -0.01 0.00 1.11 0.00 0.00 29.97 31.17 2krk h ARG 16 CO -0.11 0.88 -0.25 1.25 0.10 0.00 0.00 179.97 181.84 2krk h LEU 17 N 0.28 0.49 -1.51 0.08 5.85 -0.58 -2.41 115.31 117.51 2krk h LEU 17 Ca -0.01 -0.17 0.11 0.00 0.84 0.00 0.00 57.88 58.65 2krk h LEU 17 Cb 1.16 -0.13 -0.05 0.00 0.37 0.00 0.00 40.66 42.01 2krk h LEU 17 CO 0.11 0.74 0.47 0.44 -0.34 0.00 0.00 178.44 179.85 2krk h ASP 18 N 0.43 0.49 -0.93 1.25 5.19 -0.87 -0.73 116.42 121.25 2krk h ASP 18 Ca 0.06 0.02 0.07 0.00 -0.62 0.00 0.00 57.03 56.55 2krk h ASP 18 Cb 0.67 -0.09 -0.07 0.00 0.18 0.00 0.00 39.33 40.03 2krk h ASP 18 CO 0.05 0.28 0.59 0.40 -3.12 0.00 0.00 179.24 177.45 2krk h ILE 19 N 0.54 1.06 -0.17 0.35 2.04 -1.49 0.16 117.51 120.00 2krk h ILE 19 Ca 0.33 -0.37 -0.15 0.00 1.00 0.00 0.00 64.86 65.67 2krk h ILE 19 Cb 0.57 -0.11 0.00 0.00 -0.74 0.00 0.00 36.82 36.55 2krk h ILE 19 CO -0.11 0.20 -0.50 -0.07 0.00 0.00 0.00 178.15 177.67 2krk h LEU 20 N 1.07 0.73 -1.38 1.44 4.07 -1.30 -1.58 115.31 118.36 2krk h LEU 20 Ca 0.41 -0.59 0.13 0.00 0.08 0.00 0.00 57.88 57.91 2krk h LEU 20 Cb 0.18 -0.21 -0.06 0.00 1.08 0.00 0.00 40.66 41.64 2krk h LEU 20 CO -0.18 1.19 0.54 0.11 -1.08 0.00 0.00 178.44 179.03 2krk h LYS 21 N 0.31 0.61 0.07 1.13 1.57 -0.43 -1.80 116.57 118.03 2krk h LYS 21 Ca -0.01 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.73 2krk h LYS 21 Cb 1.12 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.29 2krk h LYS 21 CO 0.11 0.40 -0.03 0.82 -0.57 0.00 0.00 179.45 180.18 2krk h ILE 22 N 0.63 0.57 0.00 1.86 2.04 -0.66 -3.37 117.51 118.58 2krk h ILE 22 Ca 0.40 -1.30 0.00 0.00 1.00 0.00 0.00 64.86 64.96 2krk h ILE 22 Cb 0.68 1.05 0.00 0.00 -0.74 0.00 0.00 36.82 37.81 2krk h ILE 22 CO -0.16 0.18 0.00 1.41 0.00 0.00 0.00 178.15 179.58 2krk n HIS 23 N -4.80 0.00 1.00 1.37 8.25 -0.60 -2.23 115.22 118.21 2krk n HIS 23 Ca -0.04 0.00 0.11 0.00 -0.26 0.00 0.00 57.72 57.52 2krk n HIS 23 Cb 0.18 -0.04 0.01 0.00 1.12 0.00 0.00 29.99 31.27 2krk n HIS 23 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 2krk n SER 24 N -1.04 0.87 0.00 0.41 3.41 -0.69 -4.45 113.62 112.14 2krk n SER 24 Ca 0.17 -0.77 0.09 0.00 -0.26 0.00 0.00 58.87 58.10 2krk n SER 24 Cb 0.10 0.72 0.53 0.00 -0.26 0.00 0.00 64.21 65.31 2krk n SER 24 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2krk n ARG 25 N -1.43 0.67 -0.09 4.33 1.74 -0.95 -2.65 116.66 118.28 2krk n ARG 25 Ca 0.05 0.00 -0.09 0.00 -0.77 0.00 0.00 57.85 57.04 2krk n ARG 25 Cb 0.34 -1.42 -0.13 0.00 -1.02 0.00 0.00 32.46 30.22 2krk n ARG 25 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 2krk n LYS 26 N -0.92 1.18 -3.41 5.56 5.02 -1.26 -4.99 118.16 119.34 2krk n LYS 26 Ca 0.14 -0.00 -0.31 0.00 -2.02 0.00 0.00 58.31 56.11 2krk n LYS 26 Cb 0.06 -1.44 -0.05 0.00 -0.02 0.00 0.00 35.03 33.58 2krk n LYS 26 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 2krk s MET 27 N -2.41 3.75 -0.47 1.97 -1.94 -1.09 -5.01 119.30 114.10 2krk s MET 27 Ca -0.09 0.19 -0.27 0.00 -1.71 0.00 0.00 55.69 53.81 2krk s MET 27 Cb 0.05 -2.66 -0.04 0.00 2.01 0.00 0.00 34.83 34.20 2krk s MET 27 CO 0.69 0.30 2.03 -0.80 -0.01 0.00 0.00 175.02 177.23 2krk s ASN 28 N -2.54 5.23 0.27 3.03 0.01 -1.26 -4.94 114.94 114.73 2krk s ASN 28 Ca 0.46 0.95 -0.29 0.00 -0.71 0.00 0.00 52.86 53.27 2krk s ASN 28 Cb -0.11 -2.52 -0.09 0.00 0.41 0.00 0.00 41.25 38.94 2krk s ASN 28 CO 0.23 -2.30 0.98 -0.76 -1.51 0.00 0.00 177.10 173.75 2krk s LEU 29 N 9.27 4.56 1.31 0.60 1.43 -1.26 0.35 118.68 134.93 2krk s LEU 29 Ca 0.82 2.01 -0.20 0.00 -1.03 0.00 0.00 54.13 55.73 2krk s LEU 29 Cb -0.18 -3.70 0.32 0.00 0.03 0.00 0.00 46.19 42.66 2krk s LEU 29 CO 0.27 0.03 1.01 0.28 0.23 0.00 0.00 176.35 178.16 2krk s THR 30 N -1.27 1.46 0.24 5.49 -1.32 -0.30 -4.80 115.64 115.15 2krk s THR 30 Ca 0.44 0.00 -0.03 0.00 -1.21 0.00 0.00 61.69 60.89 2krk s THR 30 Cb -0.26 -2.23 0.08 0.00 -1.51 0.00 0.00 72.50 68.58 2krk s THR 30 CO 0.32 0.00 1.70 0.03 -2.21 0.00 0.00 174.62 174.47 2krk h ARG 31 N -3.00 0.76 -2.09 7.08 3.08 -1.97 -3.33 114.38 114.91 2krk h ARG 31 Ca -0.47 -0.25 -0.55 0.00 0.07 0.00 0.00 59.98 58.78 2krk h ARG 31 Cb 1.32 -0.06 -0.40 0.00 0.08 0.00 0.00 29.97 30.91 2krk h ARG 31 CO 0.34 0.84 -0.95 0.41 -1.07 0.00 0.00 179.97 179.55 2krk n GLY 32 N -0.45 4.00 3.69 0.04 0.00 -1.26 -5.10 105.19 106.11 2krk n GLY 32 Ca 0.01 -2.07 -0.42 0.00 0.00 0.00 0.00 46.02 43.54 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 -2.45 4.86 -0.42 -0.61 2.07 -1.25 -4.92 121.20 118.48 2krk s ILE 33 Ca 0.40 1.90 -0.12 0.00 -1.41 0.00 0.00 60.65 61.42 2krk s ILE 33 Cb 0.24 -4.25 0.05 0.00 0.13 0.00 0.00 42.46 38.64 2krk s ILE 33 CO -0.09 0.09 0.28 0.21 -1.91 0.00 0.00 174.94 173.52 2krk s ASN 34 N 1.04 5.86 0.11 4.50 3.84 -1.26 -4.91 114.94 124.11 2krk s ASN 34 Ca 0.46 -1.22 0.21 0.00 0.21 0.00 0.00 52.86 52.52 2krk s ASN 34 Cb -0.19 -2.07 -0.11 0.00 -0.55 0.00 0.00 41.25 38.34 2krk s ASN 34 CO 0.20 -0.50 0.85 0.18 -2.79 0.00 0.00 177.10 175.03 2krk n LEU 35 N 5.05 0.67 -0.02 3.21 4.77 -1.26 -4.29 117.00 125.12 2krk n LEU 35 Ca -0.11 0.27 -0.09 0.00 -0.03 0.00 0.00 56.01 56.05 2krk n LEU 35 Cb 0.45 0.01 -0.02 0.00 -2.33 0.00 0.00 43.42 41.52 2krk n LEU 35 CO 0.40 -0.04 0.72 -0.09 -1.33 0.00 0.00 177.39 177.05 2krk h ARG 36 N 0.00 -0.24 -0.69 3.23 9.65 -1.98 -1.39 114.38 122.97 2krk h ARG 36 Ca -0.07 0.02 0.09 0.00 -1.10 0.00 0.00 59.98 58.92 2krk h ARG 36 Cb 1.21 0.05 -0.04 0.00 -1.39 0.00 0.00 29.97 29.80 2krk h ARG 36 CO 0.01 -0.16 0.45 -0.22 2.80 0.00 0.00 179.97 182.86 2krk h LYS 37 N -0.25 0.55 0.17 0.20 3.11 -2.01 -2.66 116.57 115.68 2krk h LYS 37 Ca 0.12 -0.03 -0.01 0.00 -2.81 0.00 0.00 60.65 57.92 2krk h LYS 37 Cb 0.42 -0.12 0.00 0.00 -1.00 0.00 0.00 32.23 31.53 2krk h LYS 37 CO -0.33 0.36 -0.08 0.82 -2.81 0.00 0.00 179.45 177.42 2krk h ILE 38 N 0.57 0.96 -0.40 2.00 1.08 -1.46 -3.07 117.51 117.18 2krk h ILE 38 Ca 0.31 -0.80 0.01 0.00 -0.39 0.00 0.00 64.86 63.99 2krk h ILE 38 Cb 0.47 1.43 -0.02 0.00 -3.07 0.00 0.00 36.82 35.64 2krk h ILE 38 CO -0.10 0.18 0.27 0.00 -0.69 0.00 0.00 178.15 177.80 2krk h ALA 39 N 0.10 1.73 0.00 1.87 0.00 -1.21 -0.96 119.26 120.79 2krk h ALA 39 Ca -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 2krk h ALA 39 Cb 0.46 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 2krk h ALA 39 CO 0.04 0.25 -0.08 0.93 0.00 0.00 0.00 179.25 180.39 2krk h GLU 40 N 0.53 0.00 0.00 0.00 5.08 -1.44 -2.31 114.58 116.43 2krk h GLU 40 Ca 0.15 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.51 2krk h GLU 40 Cb -0.04 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.21 2krk h GLU 40 CO -0.03 0.08 -0.07 1.28 -1.00 0.00 0.00 179.01 179.26 2krk n LEU 41 N -3.37 0.18 -4.16 1.33 4.77 -0.37 -4.62 117.00 110.77 2krk n LEU 41 Ca -0.01 0.45 -0.39 0.00 -0.03 0.00 0.00 56.01 56.03 2krk n LEU 41 Cb 0.24 -0.44 -0.07 0.00 -2.33 0.00 0.00 43.42 40.82 2krk n LEU 41 CO 0.28 -0.01 0.16 -0.04 -1.33 0.00 0.00 177.39 176.45 2krk s MET 42 N -3.02 2.89 0.06 3.23 -1.94 -0.87 -5.05 119.30 114.60 2krk s MET 42 Ca 0.13 -2.57 -0.23 0.00 -1.71 0.00 0.00 55.69 51.31 2krk s MET 42 Cb 0.18 -3.93 -0.06 0.00 2.01 0.00 0.00 34.83 33.03 2krk s MET 42 CO 0.56 -1.21 0.70 -1.25 -0.01 0.00 0.00 175.02 173.81 2krk s PRO 43 N -0.10 4.43 0.00 2.03 0.04 -1.26 -4.46 135.00 135.68 2krk s PRO 43 Ca 0.18 0.96 0.00 0.00 0.04 0.00 0.00 61.00 62.18 2krk s PRO 43 Cb -0.17 -3.32 0.00 0.00 0.04 0.00 0.00 34.50 31.05 2krk s PRO 43 CO -0.05 0.41 0.00 0.41 0.04 0.00 0.00 177.00 177.81 2krk n GLY 44 N 2.15 1.36 3.44 0.56 0.00 -1.26 -4.96 105.19 106.47 2krk n GLY 44 Ca -0.05 -0.01 -0.47 0.00 0.00 0.00 0.00 46.02 45.50 2krk n GLY 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2krk n ALA 45 N 0.00 -2.22 -2.45 4.61 0.00 -1.26 -4.92 120.51 114.27 2krk n ALA 45 Ca 0.00 0.39 -0.17 0.00 0.00 0.00 0.00 53.44 53.66 2krk n ALA 45 Cb 0.00 -1.70 0.09 0.00 0.00 0.00 0.00 19.45 17.84 2krk n ALA 45 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 2krk n SER 46 N 1.81 0.93 0.20 0.00 3.41 -1.26 -4.91 113.62 113.80 2krk n SER 46 Ca 0.15 -1.80 0.04 0.00 -0.26 0.00 0.00 58.87 57.00 2krk n SER 46 Cb 0.28 -0.50 0.47 0.00 -0.26 0.00 0.00 64.21 64.20 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 -0.50 0.04 0.79 5.00 0.00 -1.94 -2.68 103.07 103.77 2krk h GLY 47 Ca -0.25 -0.02 0.03 0.00 0.00 0.00 0.00 47.33 47.09 2krk h GLY 47 CO 0.26 0.02 0.12 0.00 0.00 0.00 0.00 176.54 176.94 2krk h ALA 48 N 1.77 0.36 -0.66 3.60 0.00 -2.00 0.62 119.26 122.95 2krk h ALA 48 Ca 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.90 2krk h ALA 48 Cb 0.37 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.13 2krk h ALA 48 CO 0.03 -0.27 0.26 0.93 0.00 0.00 0.00 179.25 180.20 2krk h GLU 49 N 0.27 0.96 -0.74 0.00 3.07 -1.88 -2.17 114.58 114.09 2krk h GLU 49 Ca 0.13 -0.16 -0.01 0.00 -0.50 0.00 0.00 59.36 58.83 2krk h GLU 49 Cb 0.08 -0.17 -0.04 0.00 -0.84 0.00 0.00 28.75 27.79 2krk h GLU 49 CO -0.12 0.78 0.42 0.28 -1.40 0.00 0.00 179.01 178.97 2krk h VAL 50 N 0.94 1.22 -0.85 3.13 2.07 -1.04 -0.81 116.25 120.91 2krk h VAL 50 Ca 0.22 -0.54 -0.01 0.00 0.82 0.00 0.00 66.70 67.19 2krk h VAL 50 Cb 0.18 0.23 -0.04 0.00 -1.52 0.00 0.00 31.29 30.14 2krk h VAL 50 CO -0.02 0.24 0.48 0.50 0.02 0.00 0.00 177.57 178.79 2krk h LYS 51 N 1.02 1.18 -0.60 1.57 3.11 -0.60 -1.88 116.57 120.36 2krk h LYS 51 Ca 0.26 -0.13 0.05 0.00 -2.81 0.00 0.00 60.65 58.02 2krk h LYS 51 Cb 0.02 -0.23 -0.05 0.00 -1.00 0.00 0.00 32.23 30.97 2krk h LYS 51 CO -0.04 0.86 0.34 0.78 -2.81 0.00 0.00 179.45 178.57 2krk h GLY 52 N 1.18 0.86 0.72 5.01 0.00 -0.75 -1.87 103.07 108.23 2krk h GLY 52 Ca 0.30 -0.24 0.05 0.00 0.00 0.00 0.00 47.33 47.44 2krk h GLY 52 CO -0.05 0.17 0.35 -2.08 0.00 0.00 0.00 176.54 174.93 2krk h VAL 53 N 0.64 0.99 -0.73 4.60 2.07 -0.63 0.63 116.25 123.81 2krk h VAL 53 Ca 0.26 -0.23 0.02 0.00 0.82 0.00 0.00 66.70 67.57 2krk h VAL 53 Cb 0.12 0.26 -0.04 0.00 -1.52 0.00 0.00 31.29 30.11 2krk h VAL 53 CO -0.15 0.12 0.47 0.00 0.02 0.00 0.00 177.57 178.03 2krk h THR 55 N 0.95 1.26 -0.38 0.00 2.02 -0.89 -3.19 112.91 112.69 2krk h THR 55 Ca 0.28 -0.84 -0.01 0.00 0.77 0.00 0.00 66.41 66.61 2krk h THR 55 Cb -0.05 1.83 -0.02 0.00 -1.74 0.00 0.00 68.15 68.17 2krk h THR 55 CO -0.08 0.22 0.19 -0.33 0.37 0.00 0.00 175.52 175.88 2krk h GLU 56 N -0.38 0.53 -0.39 6.66 4.39 -0.71 -2.23 114.58 122.46 2krk h GLU 56 Ca -0.00 -0.05 0.04 0.00 0.34 0.00 0.00 59.36 59.69 2krk h GLU 56 Cb 0.37 -0.11 -0.04 0.00 -0.10 0.00 0.00 28.75 28.87 2krk h GLU 56 CO 0.00 0.41 0.15 0.00 -1.16 0.00 0.00 179.01 178.41 2krk h ALA 57 N 1.68 0.47 -0.45 3.43 0.00 -1.00 -0.94 119.26 122.44 2krk h ALA 57 Ca 0.14 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 2krk h ALA 57 Cb 0.05 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 2krk h ALA 57 CO -0.02 -0.23 0.24 0.78 0.00 0.00 0.00 179.25 180.02 2krk h GLY 58 N 0.32 0.66 0.98 0.00 0.00 -1.40 -1.11 103.07 102.53 2krk h GLY 58 Ca 0.17 -0.28 -0.02 0.00 0.00 0.00 0.00 47.33 47.20 2krk h GLY 58 CO -0.16 0.27 0.25 -0.33 0.00 0.00 0.00 176.54 176.57 2krk h MET 59 N 0.63 0.74 -0.30 4.80 2.07 -1.00 -0.76 114.93 121.10 2krk h MET 59 Ca 0.16 -0.11 -0.05 0.00 -2.07 0.00 0.00 59.70 57.64 2krk h MET 59 Cb 0.03 -0.13 -0.02 0.00 -1.87 0.00 0.00 31.60 29.61 2krk h MET 59 CO -0.03 0.61 -0.04 1.88 1.07 0.00 0.00 176.91 180.41 2krk h TYR 60 N 0.69 0.49 -0.05 -0.22 0.05 -0.58 -2.72 116.97 114.63 2krk h TYR 60 Ca 0.18 -0.05 -0.01 0.00 0.05 0.00 0.00 58.73 58.90 2krk h TYR 60 Cb 0.11 -0.14 -0.00 0.00 1.01 0.00 0.00 36.73 37.71 2krk h TYR 60 CO -0.01 0.51 0.00 0.00 -1.05 0.00 0.00 178.16 177.61 2krk h ALA 61 N 1.52 0.06 -0.70 3.88 0.00 -0.82 -3.22 119.26 119.99 2krk h ALA 61 Ca 0.09 -0.16 0.05 0.00 0.00 0.00 0.00 54.91 54.90 2krk h ALA 61 Cb 0.35 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 2krk h ALA 61 CO 0.01 -0.27 0.41 -0.07 0.00 0.00 0.00 179.25 179.33 2krk h LEU 62 N -0.20 0.64 -1.63 0.00 3.38 -0.94 0.26 115.31 116.83 2krk h LEU 62 Ca 0.01 0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 2krk h LEU 62 Cb 0.31 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 2krk h LEU 62 CO 0.00 0.42 0.18 0.08 0.09 0.00 0.00 178.44 179.21 2krk h ARG 63 N 0.77 0.42 -0.64 1.13 0.11 -1.56 -0.07 114.38 114.54 2krk h ARG 63 Ca 0.30 -0.03 0.00 0.00 0.10 0.00 0.00 59.98 60.35 2krk h ARG 63 Cb 0.14 -0.09 0.00 0.00 1.11 0.00 0.00 29.97 31.13 2krk h ARG 63 CO -0.16 0.31 0.00 0.39 0.10 0.00 0.00 179.97 180.61 2krk n GLU 64 N -4.46 3.02 -1.84 0.08 1.02 -0.64 -4.93 120.64 112.89 2krk n GLU 64 Ca 0.02 -2.41 -0.17 0.00 -0.02 0.00 0.00 57.16 54.58 2krk n GLU 64 Cb 0.09 -1.69 -0.05 0.00 -0.02 0.00 0.00 31.44 29.78 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 1.12 -1.59 -2.05 3.49 3.00 -0.04 -4.91 116.66 115.69 2krk n ARG 65 Ca 0.22 0.92 -0.42 0.00 -0.01 0.00 0.00 57.85 58.56 2krk n ARG 65 Cb 0.69 -5.35 -0.03 0.00 0.00 0.00 0.00 32.46 27.77 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 -4.03 4.09 0.02 5.56 0.52 0.73 -4.90 118.95 120.94 2krk s ARG 66 Ca 0.00 2.05 -0.13 0.00 -0.52 0.00 0.00 55.73 57.13 2krk s ARG 66 Cb 0.00 -3.99 -0.34 0.00 0.52 0.00 0.00 34.95 31.14 2krk s ARG 66 CO 0.00 -0.95 0.95 0.28 0.02 0.00 0.00 175.30 175.60 2krk h VAL 67 N 5.71 1.24 -3.67 3.52 2.07 -1.91 -3.41 116.25 119.81 2krk h VAL 67 Ca -0.37 -2.72 -0.65 0.00 0.82 0.00 0.00 66.70 63.77 2krk h VAL 67 Cb 1.17 2.97 -0.22 0.00 -1.52 0.00 0.00 31.29 33.69 2krk h VAL 67 CO 0.96 0.83 -0.60 -1.38 0.02 0.00 0.00 177.57 177.41 2krk s HIS 68 N -2.60 3.12 0.35 1.57 0.00 -1.26 -4.27 115.29 112.19 2krk s HIS 68 Ca -0.10 -0.42 -0.27 0.00 -3.00 0.00 0.00 55.06 51.28 2krk s HIS 68 Cb 0.05 -2.28 -0.09 0.00 -4.00 0.00 0.00 32.58 26.26 2krk s HIS 68 CO 0.92 -0.37 1.12 0.08 -1.00 0.00 0.00 174.74 175.49 2krk s VAL 69 N 1.62 3.41 0.18 -5.38 1.01 0.16 -4.66 120.40 116.73 2krk s VAL 69 Ca 0.06 1.25 0.01 0.00 0.00 0.00 0.00 61.98 63.30 2krk s VAL 69 Cb -0.16 -3.73 0.01 0.00 0.00 0.00 0.00 36.38 32.51 2krk s VAL 69 CO 0.05 0.17 0.12 0.35 0.00 0.00 0.00 175.10 175.79 2krk n THR 70 N 0.47 0.00 0.07 3.92 -2.24 -1.26 -1.16 114.28 114.09 2krk n THR 70 Ca 0.02 -0.72 -0.04 0.00 -2.27 0.00 0.00 64.05 61.04 2krk n THR 70 Cb 0.46 -0.29 0.16 0.00 -2.10 0.00 0.00 70.33 68.57 2krk n THR 70 CO 0.00 0.00 0.00 -0.61 -0.57 0.00 0.00 175.07 173.89 2krk h GLN 71 N 0.00 0.31 -0.56 -0.78 4.15 -1.91 -3.28 115.11 113.05 2krk h GLN 71 Ca -0.12 -0.17 0.08 0.00 0.77 0.00 0.00 58.65 59.21 2krk h GLN 71 Cb 0.42 0.01 -0.06 0.00 0.21 0.00 0.00 27.48 28.05 2krk h GLN 71 CO 0.18 0.72 0.21 0.93 -1.93 0.00 0.00 178.83 178.95 2krk h GLU 72 N 0.25 0.39 -0.79 1.69 5.08 -1.96 -1.27 114.58 117.97 2krk h GLU 72 Ca 0.01 -0.02 0.04 0.00 -1.00 0.00 0.00 59.36 58.39 2krk h GLU 72 Cb 0.94 -0.09 -0.05 0.00 0.50 0.00 0.00 28.75 30.05 2krk h GLU 72 CO 0.08 0.26 0.50 -0.44 -1.00 0.00 0.00 179.01 178.41 2krk h ASP 73 N 0.40 0.82 -0.02 1.42 3.32 -1.88 -0.11 116.42 120.37 2krk h ASP 73 Ca 0.27 -0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.31 2krk h ASP 73 Cb 0.30 -0.18 -0.00 0.00 0.22 0.00 0.00 39.33 39.67 2krk h ASP 73 CO -0.26 0.56 -0.01 -0.26 -1.72 0.00 0.00 179.24 177.55 2krk h PHE 74 N 0.97 0.05 -0.50 4.55 0.04 -1.47 -1.22 116.94 119.37 2krk h PHE 74 Ca 0.32 -0.01 -0.09 0.00 2.80 0.00 0.00 57.97 61.00 2krk h PHE 74 Cb 0.03 -0.01 -0.02 0.00 2.20 0.00 0.00 35.95 38.15 2krk h PHE 74 CO -0.03 0.40 -0.03 1.05 -0.60 0.00 0.00 178.31 179.09 2krk h GLU 75 N -0.31 0.85 -0.43 1.51 4.11 -1.10 0.13 114.58 119.33 2krk h GLU 75 Ca 0.01 -0.26 -0.03 0.00 0.07 0.00 0.00 59.36 59.15 2krk h GLU 75 Cb 0.38 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.52 2krk h GLU 75 CO 0.00 0.88 0.14 0.52 0.07 0.00 0.00 179.01 180.62 2krk h MET 76 N 0.79 0.63 -0.20 1.06 2.86 -1.04 -1.70 114.93 117.32 2krk h MET 76 Ca 0.14 -0.10 -0.04 0.00 -2.06 0.00 0.00 59.70 57.65 2krk h MET 76 Cb 0.52 -0.11 -0.01 0.00 0.06 0.00 0.00 31.60 32.06 2krk h MET 76 CO 0.03 0.55 -0.01 0.00 1.06 0.00 0.00 176.91 178.53 2krk h ALA 77 N 1.54 0.28 -0.30 6.32 0.00 -0.19 -2.18 119.26 124.72 2krk h ALA 77 Ca 0.15 -0.22 0.06 0.00 0.00 0.00 0.00 54.91 54.90 2krk h ALA 77 Cb 0.18 -0.07 -0.06 0.00 0.00 0.00 0.00 17.79 17.83 2krk h ALA 77 CO -0.01 0.01 -0.07 0.28 0.00 0.00 0.00 179.25 179.46 2krk h VAL 78 N 0.12 0.70 -0.31 0.00 2.07 -0.46 0.29 116.25 118.67 2krk h VAL 78 Ca 0.06 -0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.57 2krk h VAL 78 Cb 0.42 0.70 -0.02 0.00 -1.52 0.00 0.00 31.29 30.87 2krk h VAL 78 CO 0.01 0.00 0.17 0.00 0.02 0.00 0.00 177.57 177.78 2krk h ALA 79 N 1.30 1.73 0.02 1.67 0.00 -1.33 -0.47 119.26 122.17 2krk h ALA 79 Ca 0.14 -0.05 -0.21 0.00 0.00 0.00 0.00 54.91 54.80 2krk h ALA 79 Cb 0.22 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 2krk h ALA 79 CO -0.31 0.23 -0.93 -0.22 0.00 0.00 0.00 179.25 178.02 2krk h LYS 80 N 0.42 0.15 0.03 0.00 3.64 -0.53 -1.88 116.57 118.41 2krk h LYS 80 Ca 0.11 -0.19 -0.00 0.00 -1.27 0.00 0.00 60.65 59.30 2krk h LYS 80 Cb 0.00 0.06 0.00 0.00 -0.41 0.00 0.00 32.23 31.88 2krk h LYS 80 CO -0.02 0.98 -0.02 0.28 -2.27 0.00 0.00 179.45 178.40 2krk h VAL 81 N 0.08 1.20 0.00 2.00 2.07 0.05 -3.36 116.25 118.28 2krk h VAL 81 Ca -0.05 -1.73 -0.19 0.00 0.82 0.00 0.00 66.70 65.55 2krk h VAL 81 Cb 1.59 2.19 -0.01 0.00 -1.52 0.00 0.00 31.29 33.54 2krk h VAL 81 CO 0.14 0.38 -0.86 0.24 0.02 0.00 0.00 177.57 177.49 2krk h MET 82 N -0.94 0.15 -2.51 1.57 2.86 -1.25 -3.47 114.93 111.35 2krk h MET 82 Ca -0.00 -0.17 -0.41 0.00 -2.06 0.00 0.00 59.70 57.06 2krk h MET 82 Cb 0.66 0.05 -0.06 0.00 0.06 0.00 0.00 31.60 32.31 2krk h MET 82 CO 0.01 0.92 -0.48 1.04 1.06 0.00 0.00 176.91 179.46 2krk n GLN 83 N -3.64 -1.65 0.14 1.72 6.02 -0.70 -4.90 117.38 114.36 2krk n GLN 83 Ca -0.03 1.04 -0.11 0.00 -0.01 0.00 0.00 57.00 57.89 2krk n GLN 83 Cb 0.80 -5.62 -0.07 0.00 1.02 0.00 0.00 30.24 26.37 2krk n GLN 83 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 177.06 175.83 2krk h LYS 84 N 0.00 -0.39 -5.73 -1.09 3.64 -1.91 -3.40 116.57 107.69 2krk h LYS 84 Ca -0.46 0.03 -0.68 0.00 -1.27 0.00 0.00 60.65 58.27 2krk h LYS 84 Cb 1.34 0.09 -0.10 0.00 -0.41 0.00 0.00 32.23 33.16 2krk h LYS 84 CO 0.58 -0.07 2.01 -0.51 -2.27 0.00 0.00 179.45 179.18 2krk s ASP 85 N -5.16 6.83 0.00 4.20 1.11 -1.26 -5.23 116.67 117.17 2krk s ASP 85 Ca -0.12 -2.41 0.00 0.00 0.18 0.00 0.00 52.55 50.20 2krk s ASP 85 Cb 0.01 -2.55 0.00 0.00 1.07 0.00 0.00 42.92 41.45 2krk s ASP 85 CO 0.41 -1.15 0.00 -0.24 1.18 0.00 0.00 175.17 175.38