#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 0.34 0.30 -5.12 0.00 -1.26 -4.85 105.19 94.60 2krk n GLY 2 Ca 0.00 -1.51 0.00 0.00 0.00 0.00 0.00 46.02 44.51 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 1.76 0.00 -3.18 1.61 -0.00 -1.26 -5.00 115.22 109.15 2krk n HIS 3 Ca 0.00 0.00 -0.45 0.00 -0.00 0.00 0.00 57.72 57.27 2krk n HIS 3 Cb 0.00 0.05 -0.01 0.00 -0.00 0.00 0.00 29.99 30.03 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 -0.19 3.83 -0.30 4.41 0.09 -1.26 -4.93 115.29 116.94 2krk s HIS 4 Ca 0.00 -2.26 0.01 0.00 -0.00 0.00 0.00 55.06 52.81 2krk s HIS 4 Cb 0.00 -4.02 0.09 0.00 -0.00 0.00 0.00 32.58 28.65 2krk s HIS 4 CO 0.00 -1.14 0.04 -1.01 -0.00 0.00 0.00 174.74 172.63 2krk s HIS 5 N 0.24 2.54 0.63 1.40 4.02 -1.26 -5.02 115.29 117.84 2krk s HIS 5 Ca 0.32 -2.13 0.35 0.00 1.02 0.00 0.00 55.06 54.62 2krk s HIS 5 Cb -0.07 -2.05 1.97 0.00 -1.02 0.00 0.00 32.58 31.41 2krk s HIS 5 CO -0.06 -0.87 2.19 1.25 1.02 0.00 0.00 174.74 178.28 2krk h HIS 6 N 7.90 0.00 -3.33 1.40 -0.00 -2.01 -3.35 115.15 115.76 2krk h HIS 6 Ca -0.12 0.00 -0.73 0.00 -0.00 0.00 0.00 60.37 59.52 2krk h HIS 6 Cb 1.03 0.00 -0.25 0.00 -0.00 0.00 0.00 27.41 28.19 2krk h HIS 6 CO 0.43 0.00 -0.37 -1.01 -0.00 0.00 0.00 177.93 176.98 2krk s HIS 7 N -4.36 3.30 0.40 5.26 0.09 -1.26 -5.08 115.29 113.65 2krk s HIS 7 Ca -0.05 -1.29 0.02 0.00 -0.00 0.00 0.00 55.06 53.75 2krk s HIS 7 Cb 0.13 -3.21 0.08 0.00 -0.00 0.00 0.00 32.58 29.58 2krk s HIS 7 CO 0.45 -0.86 0.55 0.72 -0.00 0.00 0.00 174.74 175.60 2krk n HIS 8 N 5.08 -2.93 -4.11 1.40 -0.00 -1.26 -5.07 115.22 108.33 2krk n HIS 8 Ca -0.11 -1.12 -0.10 0.00 -0.00 0.00 0.00 57.72 56.39 2krk n HIS 8 Cb 0.43 -0.40 -0.09 0.00 -0.00 0.00 0.00 29.99 29.92 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 -3.32 0.27 -0.03 0.41 0.15 -1.26 -5.18 113.70 104.74 2krk s SER 9 Ca 0.38 -1.14 -0.04 0.00 0.70 0.00 0.00 55.95 55.86 2krk s SER 9 Cb -0.02 0.32 0.01 0.00 -1.71 0.00 0.00 66.02 64.61 2krk s SER 9 CO 0.25 -0.75 0.10 -1.38 1.20 0.00 0.00 173.24 172.66 2krk s HIS 10 N -4.03 -0.06 -0.02 3.44 0.00 -1.26 -5.13 115.29 108.24 2krk s HIS 10 Ca 0.22 0.16 -0.30 0.00 -3.00 0.00 0.00 55.06 52.14 2krk s HIS 10 Cb 0.07 0.01 -0.07 0.00 -4.00 0.00 0.00 32.58 28.58 2krk s HIS 10 CO 0.01 -0.10 1.84 -1.25 -1.00 0.00 0.00 174.74 174.24 2krk s PRO 11 N -0.27 4.11 0.63 -0.38 0.04 -1.26 -4.96 135.00 132.92 2krk s PRO 11 Ca -0.03 2.40 -0.19 0.00 0.04 0.00 0.00 61.00 63.22 2krk s PRO 11 Cb -0.02 -4.10 -0.02 0.00 0.04 0.00 0.00 34.50 30.40 2krk s PRO 11 CO 0.00 -0.96 1.29 -1.71 0.04 0.00 0.00 177.00 175.66 2krk n ASN 12 N 7.54 2.12 -0.05 6.66 5.15 -1.26 -4.71 115.26 130.70 2krk n ASN 12 Ca 0.19 0.85 -0.09 0.00 -0.60 0.00 0.00 54.58 54.94 2krk n ASN 12 Cb 0.42 -1.55 -0.02 0.00 -0.53 0.00 0.00 39.78 38.09 2krk n ASN 12 CO 0.00 0.00 0.00 -0.08 1.40 0.00 0.00 177.26 178.58 2krk h GLU 13 N 0.66 -0.27 0.00 1.20 4.22 -1.93 -0.41 114.58 118.06 2krk h GLU 13 Ca -0.51 0.02 -0.05 0.00 0.08 0.00 0.00 59.36 58.90 2krk h GLU 13 Cb 1.34 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.64 2krk h GLU 13 CO 0.53 -0.18 -0.25 0.93 -2.18 0.00 0.00 179.01 177.86 2krk h GLU 14 N -0.28 0.00 0.00 1.92 5.08 -1.94 -0.46 114.58 118.90 2krk h GLU 14 Ca 0.14 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.50 2krk h GLU 14 Cb 0.50 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.75 2krk h GLU 14 CO -0.41 0.25 -0.00 0.00 -1.00 0.00 0.00 179.01 177.85 2krk h ALA 15 N 1.75 -0.00 -0.07 3.43 0.00 -1.58 -2.44 119.26 120.34 2krk h ALA 15 Ca -0.00 -0.21 -0.12 0.00 0.00 0.00 0.00 54.91 54.58 2krk h ALA 15 Cb 0.52 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 2krk h ALA 15 CO 0.03 -0.29 -0.48 0.07 0.00 0.00 0.00 179.25 178.58 2krk h ARG 16 N -0.42 0.18 -0.83 0.00 0.11 -1.02 -2.68 114.38 109.72 2krk h ARG 16 Ca -0.00 -0.10 0.13 0.00 0.10 0.00 0.00 59.98 60.12 2krk h ARG 16 Cb 0.42 0.00 -0.09 0.00 1.11 0.00 0.00 29.97 31.41 2krk h ARG 16 CO 0.00 0.62 0.43 1.25 0.10 0.00 0.00 179.97 182.37 2krk h LEU 17 N 0.15 0.54 -0.68 0.08 5.85 -1.06 -1.63 115.31 118.55 2krk h LEU 17 Ca 0.01 0.08 0.01 0.00 0.84 0.00 0.00 57.88 58.82 2krk h LEU 17 Cb 0.90 -0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.89 2krk h LEU 17 CO 0.07 0.25 0.45 -0.78 -0.34 0.00 0.00 178.44 178.09 2krk h ASP 18 N 0.64 0.78 -0.35 1.25 3.58 -1.08 -0.95 116.42 120.29 2krk h ASP 18 Ca 0.44 -0.02 0.03 0.00 0.42 0.00 0.00 57.03 57.90 2krk h ASP 18 Cb 0.58 -0.19 -0.03 0.00 1.72 0.00 0.00 39.33 41.40 2krk h ASP 18 CO -0.34 0.56 0.15 0.40 -2.88 0.00 0.00 179.24 177.14 2krk h ILE 19 N 0.92 0.94 -0.66 2.25 2.04 -1.33 -0.57 117.51 121.10 2krk h ILE 19 Ca 0.25 -0.11 0.09 0.00 1.00 0.00 0.00 64.86 66.09 2krk h ILE 19 Cb -0.10 0.60 -0.07 0.00 -0.74 0.00 0.00 36.82 36.51 2krk h ILE 19 CO -0.06 0.06 0.31 -0.07 0.00 0.00 0.00 178.15 178.39 2krk h LEU 20 N 0.32 0.38 -1.21 1.44 3.38 -0.85 -1.07 115.31 117.70 2krk h LEU 20 Ca 0.15 0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.18 2krk h LEU 20 Cb 0.09 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.81 2krk h LEU 20 CO -0.13 0.22 0.41 0.11 0.09 0.00 0.00 178.44 179.14 2krk h LYS 21 N 0.54 0.95 -0.02 1.13 1.57 -0.47 -1.58 116.57 118.69 2krk h LYS 21 Ca 0.33 -0.09 -0.00 0.00 -1.87 0.00 0.00 60.65 59.02 2krk h LYS 21 Cb 0.35 -0.20 -0.00 0.00 0.08 0.00 0.00 32.23 32.46 2krk h LYS 21 CO -0.27 0.68 0.00 0.82 -0.57 0.00 0.00 179.45 180.11 2krk h ILE 22 N 0.97 1.24 -0.23 1.86 2.04 0.11 -3.17 117.51 120.32 2krk h ILE 22 Ca 0.25 -0.71 -0.16 0.00 1.00 0.00 0.00 64.86 65.24 2krk h ILE 22 Cb -0.02 1.69 -0.01 0.00 -0.74 0.00 0.00 36.82 37.75 2krk h ILE 22 CO -0.05 0.19 -0.52 0.45 0.00 0.00 0.00 178.15 178.22 2krk h HIS 23 N -0.27 0.82 0.00 1.37 3.86 -1.29 -3.04 115.15 116.61 2krk h HIS 23 Ca 0.00 -0.28 0.00 0.00 -1.16 0.00 0.00 60.37 58.93 2krk h HIS 23 Cb 0.30 -0.16 0.00 0.00 1.06 0.00 0.00 27.41 28.61 2krk h HIS 23 CO 0.03 1.04 0.00 0.43 0.86 0.00 0.00 177.93 180.29 2krk n SER 24 N -3.99 0.33 0.29 2.45 7.64 -0.60 -2.33 113.62 117.41 2krk n SER 24 Ca -0.03 0.62 0.19 0.00 1.01 0.00 0.00 58.87 60.66 2krk n SER 24 Cb 0.60 -0.67 1.02 0.00 -1.01 0.00 0.00 64.21 64.15 2krk n SER 24 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 2krk h ARG 25 N 0.00 0.00 -0.37 1.43 3.08 -1.50 -2.29 114.38 114.73 2krk h ARG 25 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 2krk h ARG 25 Cb 0.13 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.18 2krk h ARG 25 CO 0.00 0.00 0.00 1.63 -1.07 0.00 0.00 179.97 180.53 2krk n LYS 26 N -2.85 2.33 -4.30 0.04 4.76 -0.98 -4.98 118.16 112.18 2krk n LYS 26 Ca -0.02 -2.12 -0.20 0.00 -2.87 0.00 0.00 58.31 53.10 2krk n LYS 26 Cb 0.07 -1.42 -0.11 0.00 -1.84 0.00 0.00 35.03 31.73 2krk n LYS 26 CO 0.00 0.00 0.00 -1.64 -1.37 0.00 0.00 177.40 174.39 2krk s MET 27 N -1.23 1.19 -0.74 1.97 -1.94 -0.86 -5.10 119.30 112.60 2krk s MET 27 Ca 0.33 -1.37 -0.26 0.00 -1.71 0.00 0.00 55.69 52.68 2krk s MET 27 Cb 0.19 -1.16 0.04 0.00 2.01 0.00 0.00 34.83 35.91 2krk s MET 27 CO 0.26 0.23 1.23 1.21 -0.01 0.00 0.00 175.02 177.93 2krk s ASN 28 N -2.65 6.18 0.35 3.03 2.47 -1.26 -5.00 114.94 118.05 2krk s ASN 28 Ca 0.14 -0.61 -0.16 0.00 0.42 0.00 0.00 52.86 52.65 2krk s ASN 28 Cb -0.05 -2.53 -0.09 0.00 -1.45 0.00 0.00 41.25 37.12 2krk s ASN 28 CO 0.05 -1.75 0.79 -0.76 -3.72 0.00 0.00 177.10 171.72 2krk s LEU 29 N 5.37 4.03 0.57 3.21 1.43 -1.26 0.03 118.68 132.06 2krk s LEU 29 Ca 0.33 1.38 -0.17 0.00 -1.03 0.00 0.00 54.13 54.65 2krk s LEU 29 Cb -0.09 -4.20 -0.05 0.00 0.03 0.00 0.00 46.19 41.88 2krk s LEU 29 CO 0.13 -0.25 1.05 0.28 0.23 0.00 0.00 176.35 177.79 2krk s THR 30 N -2.04 3.83 0.04 5.49 -1.32 0.00 -4.76 115.64 116.88 2krk s THR 30 Ca 0.56 0.92 -0.30 0.00 -1.21 0.00 0.00 61.69 61.65 2krk s THR 30 Cb -0.10 -3.41 -0.06 0.00 -1.51 0.00 0.00 72.50 67.42 2krk s THR 30 CO 0.16 -0.46 1.39 -0.13 -2.21 0.00 0.00 174.62 173.37 2krk s ARG 31 N -3.92 4.30 0.00 7.08 3.00 -1.26 -2.84 118.95 125.32 2krk s ARG 31 Ca 0.64 1.99 0.00 0.00 0.00 0.00 0.00 55.73 58.36 2krk s ARG 31 Cb -0.16 -3.47 0.00 0.00 0.00 0.00 0.00 34.95 31.32 2krk s ARG 31 CO 0.34 -0.52 0.00 0.41 0.00 0.00 0.00 175.30 175.53 2krk n GLY 32 N 3.58 0.53 3.76 -3.53 0.00 -1.26 -5.04 105.19 103.23 2krk n GLY 32 Ca 0.12 -0.79 -0.40 0.00 0.00 0.00 0.00 46.02 44.95 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 -2.00 3.17 -0.36 -0.61 2.07 -1.13 -5.02 121.20 117.32 2krk s ILE 33 Ca 0.00 1.14 0.03 0.00 -1.41 0.00 0.00 60.65 60.41 2krk s ILE 33 Cb 0.00 -3.71 0.10 0.00 0.13 0.00 0.00 42.46 38.98 2krk s ILE 33 CO 0.00 0.24 0.09 0.21 -1.91 0.00 0.00 174.94 173.57 2krk s ASN 34 N -0.79 4.53 0.36 4.50 2.47 -1.26 -4.96 114.94 119.78 2krk s ASN 34 Ca 0.48 -2.16 0.18 0.00 0.42 0.00 0.00 52.86 51.78 2krk s ASN 34 Cb -0.34 -1.45 0.61 0.00 -1.45 0.00 0.00 41.25 38.61 2krk s ASN 34 CO 0.45 -0.37 1.70 -0.07 -3.72 0.00 0.00 177.10 175.09 2krk h LEU 35 N 7.56 0.00 -0.72 3.21 3.38 -1.98 -3.11 115.31 123.66 2krk h LEU 35 Ca -0.06 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.87 2krk h LEU 35 Cb 1.00 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.72 2krk h LEU 35 CO 0.53 0.41 0.30 -0.09 0.09 0.00 0.00 178.44 179.68 2krk h ARG 36 N 0.00 1.06 -0.88 1.13 2.43 -1.94 -0.26 114.38 115.92 2krk h ARG 36 Ca -0.00 -0.18 0.18 0.00 -0.81 0.00 0.00 59.98 59.16 2krk h ARG 36 Cb 0.95 -0.18 -0.11 0.00 -0.42 0.00 0.00 29.97 30.22 2krk h ARG 36 CO 0.05 0.86 0.43 -0.22 -1.51 0.00 0.00 179.97 179.59 2krk h LYS 37 N 1.02 0.53 -0.17 0.20 3.11 -1.98 -0.46 116.57 118.82 2krk h LYS 37 Ca 0.24 -0.03 -0.03 0.00 -2.81 0.00 0.00 60.65 58.02 2krk h LYS 37 Cb 0.19 -0.12 -0.01 0.00 -1.00 0.00 0.00 32.23 31.29 2krk h LYS 37 CO -0.02 0.35 -0.01 0.82 -2.81 0.00 0.00 179.45 177.77 2krk h ILE 38 N 0.54 1.26 -0.38 2.00 1.08 -1.30 -2.89 117.51 117.83 2krk h ILE 38 Ca 0.51 -0.90 0.03 0.00 -0.39 0.00 0.00 64.86 64.11 2krk h ILE 38 Cb 0.84 1.51 -0.02 0.00 -3.07 0.00 0.00 36.82 36.09 2krk h ILE 38 CO -0.43 0.27 0.25 0.00 -0.69 0.00 0.00 178.15 177.55 2krk h ALA 39 N 0.76 1.84 0.00 1.87 0.00 -0.33 -1.39 119.26 122.01 2krk h ALA 39 Ca 0.05 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.84 2krk h ALA 39 Cb 0.41 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 2krk h ALA 39 CO 0.01 0.12 -0.49 0.93 0.00 0.00 0.00 179.25 179.82 2krk h GLU 40 N 0.42 0.00 0.00 0.00 5.08 -0.99 -3.14 114.58 115.95 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 0.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.35 2krk h GLU 40 CO -0.04 0.49 0.00 -0.07 -1.00 0.00 0.00 179.01 178.39 2krk h LEU 41 N 0.00 0.00 -7.39 1.33 3.38 -1.05 -3.39 115.31 108.19 2krk h LEU 41 Ca -0.00 0.00 -0.68 0.00 0.09 0.00 0.00 57.88 57.29 2krk h LEU 41 Cb 0.94 0.00 -0.37 0.00 0.09 0.00 0.00 40.66 41.32 2krk h LEU 41 CO 0.06 0.00 -0.39 0.00 0.09 0.00 0.00 178.44 178.21 2krk s MET 42 N -3.19 2.60 -0.13 1.13 0.23 -1.14 -5.01 119.30 113.80 2krk s MET 42 Ca 0.08 -2.86 -0.22 0.00 -1.03 0.00 0.00 55.69 51.66 2krk s MET 42 Cb 0.09 -3.65 -0.03 0.00 -1.53 0.00 0.00 34.83 29.71 2krk s MET 42 CO 0.61 -1.20 0.67 -1.25 -2.03 0.00 0.00 175.02 171.82 2krk s PRO 43 N -0.63 4.34 0.00 3.16 0.04 -1.26 -4.05 135.00 136.59 2krk s PRO 43 Ca 0.21 0.77 0.00 0.00 0.04 0.00 0.00 61.00 62.01 2krk s PRO 43 Cb -0.16 -3.50 0.00 0.00 0.04 0.00 0.00 34.50 30.88 2krk s PRO 43 CO -0.07 -0.07 0.00 0.41 0.04 0.00 0.00 177.00 177.31 2krk n GLY 44 N 3.38 2.80 3.73 0.56 0.00 -1.26 -5.02 105.19 109.39 2krk n GLY 44 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.07 3.74 0.43 4.61 0.00 -1.26 -4.78 121.76 122.42 2krk s ALA 45 Ca 0.00 1.43 0.03 0.00 0.00 0.00 0.00 51.96 53.41 2krk s ALA 45 Cb 0.00 -3.61 0.06 0.00 0.00 0.00 0.00 23.12 19.57 2krk s ALA 45 CO 0.00 -0.83 0.47 0.43 0.00 0.00 0.00 175.76 175.83 2krk n SER 46 N 3.01 0.93 -0.36 0.00 7.64 -1.26 -4.75 113.62 118.84 2krk n SER 46 Ca 0.10 -1.72 0.09 0.00 1.01 0.00 0.00 58.87 58.36 2krk n SER 46 Cb 0.38 -0.28 0.27 0.00 -1.01 0.00 0.00 64.21 63.58 2krk n SER 46 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 2krk h GLY 47 N -0.11 1.68 0.99 0.23 0.00 -1.99 -0.56 103.07 103.31 2krk h GLY 47 Ca -0.16 -0.40 -0.02 0.00 0.00 0.00 0.00 47.33 46.75 2krk h GLY 47 CO 0.20 0.09 0.29 0.00 0.00 0.00 0.00 176.54 177.11 2krk h ALA 48 N 1.58 0.74 -0.56 3.60 0.00 -1.99 -0.37 119.26 122.26 2krk h ALA 48 Ca 0.52 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 55.24 2krk h ALA 48 Cb 0.63 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 2krk h ALA 48 CO -0.30 0.30 0.05 0.93 0.00 0.00 0.00 179.25 180.23 2krk h GLU 49 N 0.78 0.93 -0.43 0.00 3.07 -1.52 0.08 114.58 117.49 2krk h GLU 49 Ca 0.20 -0.24 -0.02 0.00 -0.50 0.00 0.00 59.36 58.80 2krk h GLU 49 Cb 0.10 -0.11 -0.02 0.00 -0.84 0.00 0.00 28.75 27.88 2krk h GLU 49 CO -0.03 0.89 0.20 0.28 -1.40 0.00 0.00 179.01 178.95 2krk h VAL 50 N 0.87 1.18 -0.95 3.13 2.07 -0.82 0.10 116.25 121.83 2krk h VAL 50 Ca 0.17 -0.53 0.01 0.00 0.82 0.00 0.00 66.70 67.18 2krk h VAL 50 Cb 0.44 0.74 -0.05 0.00 -1.52 0.00 0.00 31.29 30.90 2krk h VAL 50 CO 0.02 0.20 0.63 0.50 0.02 0.00 0.00 177.57 178.94 2krk h LYS 51 N 0.55 1.24 0.19 1.57 3.64 -0.87 -1.66 116.57 121.23 2krk h LYS 51 Ca 0.15 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.45 2krk h LYS 51 Cb 0.13 -0.28 -0.02 0.00 -0.41 0.00 0.00 32.23 31.66 2krk h LYS 51 CO -0.02 0.82 -0.19 0.78 -2.27 0.00 0.00 179.45 178.58 2krk h GLY 52 N 1.28 -0.40 0.46 5.01 0.00 -0.29 -0.40 103.07 108.73 2krk h GLY 52 Ca 0.36 0.21 0.07 0.00 0.00 0.00 0.00 47.33 47.97 2krk h GLY 52 CO -0.09 -0.18 0.10 -2.08 0.00 0.00 0.00 176.54 174.29 2krk h VAL 53 N -0.41 0.78 -0.82 4.60 2.07 -0.64 0.22 116.25 122.05 2krk h VAL 53 Ca 0.00 -0.08 0.05 0.00 0.82 0.00 0.00 66.70 67.49 2krk h VAL 53 Cb 0.38 0.52 -0.05 0.00 -1.52 0.00 0.00 31.29 30.62 2krk h VAL 53 CO -0.04 0.04 0.51 0.00 0.02 0.00 0.00 177.57 178.10 2krk h THR 55 N 0.97 1.43 -0.51 0.00 2.02 -0.34 -3.19 112.91 113.29 2krk h THR 55 Ca 0.34 -1.70 -0.03 0.00 0.77 0.00 0.00 66.41 65.79 2krk h THR 55 Cb 0.09 2.32 -0.02 0.00 -1.74 0.00 0.00 68.15 68.79 2krk h THR 55 CO -0.14 0.49 0.20 -0.33 0.37 0.00 0.00 175.52 176.11 2krk h GLU 56 N -0.17 0.73 -0.52 6.66 4.39 -0.48 -2.19 114.58 122.99 2krk h GLU 56 Ca -0.02 -0.10 0.09 0.00 0.34 0.00 0.00 59.36 59.67 2krk h GLU 56 Cb 0.95 -0.13 -0.07 0.00 -0.10 0.00 0.00 28.75 29.39 2krk h GLU 56 CO 0.06 0.60 0.12 0.00 -1.16 0.00 0.00 179.01 178.64 2krk h ALA 57 N 1.50 0.61 -0.17 3.43 0.00 -1.09 -0.01 119.26 123.54 2krk h ALA 57 Ca 0.18 0.10 -0.03 0.00 0.00 0.00 0.00 54.91 55.15 2krk h ALA 57 Cb 0.14 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 2krk h ALA 57 CO -0.02 -0.29 -0.05 0.78 0.00 0.00 0.00 179.25 179.68 2krk h GLY 58 N 0.27 0.26 1.14 0.00 0.00 -1.40 -1.47 103.07 101.87 2krk h GLY 58 Ca 0.26 -0.14 -0.05 0.00 0.00 0.00 0.00 47.33 47.40 2krk h GLY 58 CO -0.32 0.13 0.24 -0.33 0.00 0.00 0.00 176.54 176.26 2krk h MET 59 N 0.24 1.09 -0.40 4.80 2.07 -0.59 -1.83 114.93 120.30 2krk h MET 59 Ca 0.05 -0.21 -0.08 0.00 -2.07 0.00 0.00 59.70 57.39 2krk h MET 59 Cb 0.25 -0.17 -0.01 0.00 -1.87 0.00 0.00 31.60 29.80 2krk h MET 59 CO 0.01 0.91 -0.05 1.88 1.07 0.00 0.00 176.91 180.73 2krk h TYR 60 N 1.05 0.83 -1.00 -0.22 0.05 -0.61 -2.36 116.97 114.71 2krk h TYR 60 Ca 0.23 -0.16 0.12 0.00 0.05 0.00 0.00 58.73 58.98 2krk h TYR 60 Cb 0.26 -0.21 -0.09 0.00 1.01 0.00 0.00 36.73 37.71 2krk h TYR 60 CO 0.02 0.85 0.63 0.00 -1.05 0.00 0.00 178.16 178.61 2krk h ALA 61 N 0.86 1.54 -0.04 3.88 0.00 -0.99 -1.29 119.26 123.22 2krk h ALA 61 Ca 0.11 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 2krk h ALA 61 Cb 0.55 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.14 2krk h ALA 61 CO 0.03 0.20 -0.02 -0.07 0.00 0.00 0.00 179.25 179.39 2krk h LEU 62 N 0.98 0.08 -1.45 0.00 3.38 -1.18 0.31 115.31 117.43 2krk h LEU 62 Ca 0.50 -0.43 -0.05 0.00 0.09 0.00 0.00 57.88 58.00 2krk h LEU 62 Cb 0.52 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.23 2krk h LEU 62 CO -0.27 0.49 -0.13 0.08 0.09 0.00 0.00 178.44 178.70 2krk h ARG 63 N -0.32 0.19 -0.18 1.13 0.11 -1.09 -1.75 114.38 112.47 2krk h ARG 63 Ca 0.01 -0.04 0.00 0.00 0.10 0.00 0.00 59.98 60.05 2krk h ARG 63 Cb 0.46 -0.03 0.00 0.00 1.11 0.00 0.00 29.97 31.51 2krk h ARG 63 CO 0.01 0.34 0.00 0.39 0.10 0.00 0.00 179.97 180.80 2krk n GLU 64 N -4.29 2.35 -3.71 0.08 1.02 -0.52 -4.98 120.64 110.60 2krk n GLU 64 Ca -0.01 -2.00 -0.27 0.00 -0.02 0.00 0.00 57.16 54.86 2krk n GLU 64 Cb 0.26 -1.48 0.05 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 1.32 -6.31 -2.36 3.49 3.00 0.48 -4.93 116.66 111.34 2krk n ARG 65 Ca 0.17 0.70 -0.42 0.00 -0.01 0.00 0.00 57.85 58.28 2krk n ARG 65 Cb 0.58 -5.65 -0.03 0.00 0.00 0.00 0.00 32.46 27.37 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 -6.42 4.33 0.24 5.56 0.52 0.79 -4.92 118.95 119.05 2krk s ARG 66 Ca 0.60 1.79 0.04 0.00 -0.52 0.00 0.00 55.73 57.64 2krk s ARG 66 Cb -0.29 -3.56 0.27 0.00 0.52 0.00 0.00 34.95 31.89 2krk s ARG 66 CO 0.74 -0.49 1.58 0.28 0.02 0.00 0.00 175.30 177.43 2krk h VAL 67 N 4.96 1.37 -3.40 3.52 2.07 -1.92 -3.43 116.25 119.42 2krk h VAL 67 Ca -0.36 -1.89 -0.67 0.00 0.82 0.00 0.00 66.70 64.60 2krk h VAL 67 Cb 1.17 1.93 -0.33 0.00 -1.52 0.00 0.00 31.29 32.54 2krk h VAL 67 CO 0.89 0.56 -0.88 -1.38 0.02 0.00 0.00 177.57 176.78 2krk s HIS 68 N -3.85 2.49 0.14 1.57 0.00 -1.26 -4.80 115.29 109.58 2krk s HIS 68 Ca -0.04 -0.99 -0.31 0.00 -3.00 0.00 0.00 55.06 50.71 2krk s HIS 68 Cb 0.12 -1.66 -0.08 0.00 -4.00 0.00 0.00 32.58 26.95 2krk s HIS 68 CO 0.80 -0.40 1.42 0.08 -1.00 0.00 0.00 174.74 175.64 2krk s VAL 69 N 0.32 3.15 0.53 -5.38 1.01 0.10 -4.75 120.40 115.38 2krk s VAL 69 Ca -0.17 0.84 0.07 0.00 0.00 0.00 0.00 61.98 62.72 2krk s VAL 69 Cb -0.18 -3.54 0.04 0.00 0.00 0.00 0.00 36.38 32.71 2krk s VAL 69 CO 0.08 0.07 0.50 0.42 0.00 0.00 0.00 175.10 176.17 2krk s THR 70 N 0.98 1.97 0.49 3.92 -4.23 -1.26 -0.81 115.64 116.70 2krk s THR 70 Ca 0.65 -1.34 0.16 0.00 -1.18 0.00 0.00 61.69 59.98 2krk s THR 70 Cb -0.38 -2.31 0.24 0.00 1.34 0.00 0.00 72.50 71.39 2krk s THR 70 CO 0.32 0.00 2.09 -0.61 -0.54 0.00 0.00 174.62 175.88 2krk h GLN 71 N 0.66 0.00 -0.25 3.99 5.75 -1.96 -3.02 115.11 120.28 2krk h GLN 71 Ca -0.36 0.00 -0.00 0.00 -0.15 0.00 0.00 58.65 58.14 2krk h GLN 71 Cb 1.29 0.00 -0.01 0.00 1.07 0.00 0.00 27.48 29.83 2krk h GLN 71 CO 0.53 0.07 0.15 0.93 -2.65 0.00 0.00 178.83 177.86 2krk h GLU 72 N 0.00 0.34 -0.18 1.69 5.08 -2.00 -2.63 114.58 116.89 2krk h GLU 72 Ca -0.00 -0.03 0.03 0.00 -1.00 0.00 0.00 59.36 58.36 2krk h GLU 72 Cb 0.12 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.27 2krk h GLU 72 CO 0.01 0.27 -0.03 -0.44 -1.00 0.00 0.00 179.01 177.82 2krk h ASP 73 N 0.32 -0.13 0.04 1.42 5.19 -1.85 -0.80 116.42 120.61 2krk h ASP 73 Ca 0.09 0.05 -0.00 0.00 -0.62 0.00 0.00 57.03 56.55 2krk h ASP 73 Cb 0.01 0.10 0.00 0.00 0.18 0.00 0.00 39.33 39.62 2krk h ASP 73 CO -0.02 -0.04 -0.02 -0.26 -3.12 0.00 0.00 179.24 175.78 2krk h PHE 74 N 0.03 -0.05 -0.62 4.55 0.04 -1.63 0.27 116.94 119.53 2krk h PHE 74 Ca 0.09 -0.00 -0.09 0.00 2.80 0.00 0.00 57.97 60.77 2krk h PHE 74 Cb 0.12 0.02 -0.02 0.00 2.20 0.00 0.00 35.95 38.27 2krk h PHE 74 CO -0.19 0.15 0.05 1.05 -0.60 0.00 0.00 178.31 178.77 2krk h GLU 75 N -0.25 1.05 -0.16 1.51 4.11 -1.39 -0.14 114.58 119.32 2krk h GLU 75 Ca -0.01 -0.30 -0.08 0.00 0.07 0.00 0.00 59.36 59.05 2krk h GLU 75 Cb 0.22 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.35 2krk h GLU 75 CO 0.01 1.00 -0.24 0.52 0.07 0.00 0.00 179.01 180.37 2krk h MET 76 N 0.97 0.28 -0.56 1.06 2.86 -1.14 -1.79 114.93 116.60 2krk h MET 76 Ca 0.18 -0.09 -0.05 0.00 -2.06 0.00 0.00 59.70 57.69 2krk h MET 76 Cb 0.50 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.11 2krk h MET 76 CO 0.02 0.51 0.18 0.00 1.06 0.00 0.00 176.91 178.67 2krk h ALA 77 N 1.50 0.74 -0.17 6.32 0.00 -0.16 0.28 119.26 127.76 2krk h ALA 77 Ca 0.04 -0.20 0.03 0.00 0.00 0.00 0.00 54.91 54.78 2krk h ALA 77 Cb 0.57 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 18.11 2krk h ALA 77 CO 0.04 0.41 0.01 0.28 0.00 0.00 0.00 179.25 179.98 2krk h VAL 78 N 0.79 0.89 -0.82 0.00 2.07 -0.68 0.05 116.25 118.55 2krk h VAL 78 Ca 0.18 -0.02 0.03 0.00 0.82 0.00 0.00 66.70 67.71 2krk h VAL 78 Cb 0.28 0.81 -0.05 0.00 -1.52 0.00 0.00 31.29 30.82 2krk h VAL 78 CO -0.01 0.01 0.54 0.00 0.02 0.00 0.00 177.57 178.13 2krk h ALA 79 N 1.14 1.49 0.17 1.67 0.00 -1.19 0.12 119.26 122.66 2krk h ALA 79 Ca 0.08 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 2krk h ALA 79 Cb 0.10 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.60 2krk h ALA 79 CO -0.13 0.44 -0.08 -0.22 0.00 0.00 0.00 179.25 179.25 2krk h LYS 80 N 1.02 -0.22 0.20 0.00 1.63 -0.35 0.69 116.57 119.55 2krk h LYS 80 Ca 0.32 0.01 -0.01 0.00 -0.85 0.00 0.00 60.65 60.13 2krk h LYS 80 Cb 0.01 0.05 0.00 0.00 -0.60 0.00 0.00 32.23 31.69 2krk h LYS 80 CO -0.09 0.02 -0.10 0.28 -3.45 0.00 0.00 179.45 176.11 2krk h VAL 81 N -0.43 0.84 0.00 2.00 2.07 -0.81 -3.29 116.25 116.64 2krk h VAL 81 Ca -0.02 -0.92 -0.01 0.00 0.82 0.00 0.00 66.70 66.56 2krk h VAL 81 Cb 0.34 1.33 -0.00 0.00 -1.52 0.00 0.00 31.29 31.44 2krk h VAL 81 CO 0.04 0.19 -0.05 0.24 0.02 0.00 0.00 177.57 178.01 2krk h MET 82 N -0.78 0.00 -1.04 1.57 2.86 -0.89 -3.47 114.93 113.18 2krk h MET 82 Ca -0.03 0.00 -0.38 0.00 -2.06 0.00 0.00 59.70 57.24 2krk h MET 82 Cb 0.51 0.00 -0.14 0.00 0.06 0.00 0.00 31.60 32.04 2krk h MET 82 CO 0.05 0.05 -0.35 1.04 1.06 0.00 0.00 176.91 178.75 2krk n GLN 83 N -3.13 -1.29 -3.93 1.72 6.02 0.23 -4.98 117.38 112.02 2krk n GLN 83 Ca 0.02 1.12 -0.35 0.00 -0.01 0.00 0.00 57.00 57.78 2krk n GLN 83 Cb 0.43 -5.42 -0.11 0.00 1.02 0.00 0.00 30.24 26.15 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 -3.69 3.82 -0.25 -1.09 2.47 -1.23 -4.75 119.74 115.02 2krk s LYS 84 Ca 0.00 -0.41 -0.00 0.00 -1.56 0.00 0.00 55.97 54.00 2krk s LYS 84 Cb 0.00 -3.26 0.00 0.00 -1.46 0.00 0.00 37.83 33.11 2krk s LYS 84 CO 0.00 0.07 0.01 -0.25 0.16 0.00 0.00 175.35 175.34 2krk n ASP 85 N 4.16 -6.89 0.00 1.43 9.92 -1.26 -4.46 116.55 119.45 2krk n ASP 85 Ca -0.16 1.15 0.00 0.00 -0.53 0.00 0.00 54.79 55.25 2krk n ASP 85 Cb 0.52 -4.52 0.00 0.00 -0.64 0.00 0.00 41.12 36.48 2krk n ASP 85 CO 0.00 0.00 0.00 -1.20 0.13 0.00 0.00 177.20 176.13