#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 0.17 3.02 3.17 0.00 -1.26 -5.12 105.19 105.17 2krk n GLY 2 Ca 0.00 -1.29 -0.21 0.00 0.00 0.00 0.00 46.02 44.52 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 -3.70 1.03 -0.21 1.61 4.02 -1.26 -5.04 115.29 111.75 2krk s HIS 3 Ca 0.00 -0.25 0.00 0.00 1.02 0.00 0.00 55.06 55.83 2krk s HIS 3 Cb 0.00 -0.72 0.19 0.00 -1.02 0.00 0.00 32.58 31.04 2krk s HIS 3 CO 0.00 -0.09 1.72 -2.39 1.02 0.00 0.00 174.74 175.00 2krk n HIS 4 N 3.21 1.14 -1.80 1.40 -0.00 -1.26 -4.85 115.22 113.05 2krk n HIS 4 Ca -0.17 -1.41 -0.36 0.00 -0.00 0.00 0.00 57.72 55.77 2krk n HIS 4 Cb 0.54 -0.70 -0.05 0.00 -0.00 0.00 0.00 29.99 29.79 2krk n HIS 4 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 2krk n HIS 5 N 0.33 2.70 0.00 -1.40 -0.00 -1.26 -3.43 115.22 112.16 2krk n HIS 5 Ca 0.22 -1.81 0.00 0.00 -0.00 0.00 0.00 57.72 56.13 2krk n HIS 5 Cb 0.71 -2.31 0.00 0.00 -0.00 0.00 0.00 29.99 28.39 2krk n HIS 5 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 2krk n HIS 6 N 10.95 0.00 -2.09 -1.40 -0.00 -1.26 -5.10 115.22 116.32 2krk n HIS 6 Ca 0.47 0.00 -0.43 0.00 -0.00 0.00 0.00 57.72 57.77 2krk n HIS 6 Cb 0.44 0.00 -0.03 0.00 -0.00 0.00 0.00 29.99 30.40 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 -0.93 2.05 -0.34 -1.40 5.65 -1.22 -4.98 115.29 114.12 2krk s HIS 7 Ca 0.00 0.52 -0.28 0.00 0.25 0.00 0.00 55.06 55.56 2krk s HIS 7 Cb 0.00 -4.00 0.02 0.00 -1.18 0.00 0.00 32.58 27.42 2krk s HIS 7 CO 0.00 -3.02 1.02 -3.38 -0.65 0.00 0.00 174.74 168.71 2krk s HIS 8 N 5.34 3.11 0.09 3.88 -0.00 -1.26 -4.95 115.29 121.50 2krk s HIS 8 Ca 0.73 1.03 -0.20 0.00 -0.00 0.00 0.00 55.06 56.62 2krk s HIS 8 Cb -0.25 -3.69 -0.09 0.00 -0.00 0.00 0.00 32.58 28.54 2krk s HIS 8 CO 0.30 -0.80 1.61 1.03 -0.00 0.00 0.00 174.74 176.88 2krk h SER 9 N 8.26 0.29 -4.24 7.38 0.87 -2.03 -3.46 113.55 120.63 2krk h SER 9 Ca -0.22 -0.19 -0.34 0.00 -1.23 0.00 0.00 61.79 59.82 2krk h SER 9 Cb 1.07 -0.07 -0.17 0.00 -0.44 0.00 0.00 62.40 62.78 2krk h SER 9 CO 1.02 0.40 -0.73 -1.38 -0.53 0.00 0.00 176.83 175.60 2krk s HIS 10 N -5.47 1.16 -0.30 2.24 0.00 -1.26 -5.11 115.29 106.56 2krk s HIS 10 Ca -0.14 -0.66 -0.28 0.00 -3.00 0.00 0.00 55.06 50.98 2krk s HIS 10 Cb 0.07 -0.62 -0.02 0.00 -4.00 0.00 0.00 32.58 28.01 2krk s HIS 10 CO 0.71 0.04 1.81 -2.14 -1.00 0.00 0.00 174.74 174.16 2krk s PRO 11 N -2.97 3.39 1.07 -0.38 0.02 -1.26 -5.00 135.00 129.87 2krk s PRO 11 Ca 0.08 1.51 -0.12 0.00 0.02 0.00 0.00 61.00 62.50 2krk s PRO 11 Cb -0.02 -4.19 0.23 0.00 0.02 0.00 0.00 34.50 30.54 2krk s PRO 11 CO 0.01 -1.79 1.06 -0.80 -0.33 0.00 0.00 177.00 175.15 2krk s ASN 12 N 5.97 1.77 0.16 2.53 -0.87 -1.26 -4.61 114.94 118.62 2krk s ASN 12 Ca 0.80 1.64 -0.16 0.00 -1.57 0.00 0.00 52.86 53.57 2krk s ASN 12 Cb -0.24 -2.32 0.05 0.00 -0.02 0.00 0.00 41.25 38.73 2krk s ASN 12 CO 0.34 -3.73 1.77 -0.08 -2.57 0.00 0.00 177.10 172.83 2krk h GLU 13 N -2.30 0.35 -0.30 -0.60 4.81 -1.98 0.57 114.58 115.13 2krk h GLU 13 Ca -0.56 -0.02 0.05 0.00 -0.13 0.00 0.00 59.36 58.70 2krk h GLU 13 Cb 1.31 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 30.60 2krk h GLU 13 CO 0.49 0.23 0.21 0.93 -0.73 0.00 0.00 179.01 180.14 2krk h GLU 14 N 0.36 0.16 0.02 1.92 5.08 -1.99 -1.10 114.58 119.04 2krk h GLU 14 Ca 0.16 -0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.51 2krk h GLU 14 Cb 0.08 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.29 2krk h GLU 14 CO -0.12 0.11 -0.01 0.00 -1.00 0.00 0.00 179.01 177.99 2krk h ALA 15 N 1.84 -0.03 -0.79 3.43 0.00 -1.33 -2.27 119.26 120.11 2krk h ALA 15 Ca 0.13 -0.36 -0.02 0.00 0.00 0.00 0.00 54.91 54.66 2krk h ALA 15 Cb 0.32 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.08 2krk h ALA 15 CO -0.02 -0.13 0.40 0.07 0.00 0.00 0.00 179.25 179.58 2krk h ARG 16 N -0.80 1.12 -0.55 0.00 0.11 -0.85 -1.51 114.38 111.91 2krk h ARG 16 Ca -0.00 -0.14 -0.04 0.00 0.10 0.00 0.00 59.98 59.89 2krk h ARG 16 Cb 0.73 -0.21 -0.03 0.00 1.11 0.00 0.00 29.97 31.57 2krk h ARG 16 CO 0.00 0.85 0.18 1.25 0.10 0.00 0.00 179.97 182.35 2krk h LEU 17 N 1.12 0.75 -0.06 0.08 5.85 -1.28 -2.13 115.31 119.63 2krk h LEU 17 Ca 0.28 -0.11 -0.01 0.00 0.84 0.00 0.00 57.88 58.88 2krk h LEU 17 Cb 0.07 -0.19 -0.00 0.00 0.37 0.00 0.00 40.66 40.91 2krk h LEU 17 CO -0.04 0.70 0.01 -0.78 -0.34 0.00 0.00 178.44 178.00 2krk h ASP 18 N 0.79 0.09 -0.78 1.25 3.58 -0.73 -2.25 116.42 118.38 2krk h ASP 18 Ca 0.18 -0.23 0.10 0.00 0.42 0.00 0.00 57.03 57.51 2krk h ASP 18 Cb 0.22 -0.02 -0.07 0.00 1.72 0.00 0.00 39.33 41.18 2krk h ASP 18 CO -0.01 0.29 0.42 0.40 -2.88 0.00 0.00 179.24 177.46 2krk h ILE 19 N -0.12 0.87 -0.14 2.25 2.04 -1.12 -1.68 117.51 119.61 2krk h ILE 19 Ca 0.02 -0.24 0.04 0.00 1.00 0.00 0.00 64.86 65.68 2krk h ILE 19 Cb 0.24 0.11 -0.04 0.00 -0.74 0.00 0.00 36.82 36.39 2krk h ILE 19 CO 0.00 0.13 -0.11 -0.07 0.00 0.00 0.00 178.15 178.10 2krk h LEU 20 N 0.69 -0.35 -1.51 1.44 3.38 -1.26 -1.49 115.31 116.22 2krk h LEU 20 Ca 0.38 0.07 0.04 0.00 0.09 0.00 0.00 57.88 58.47 2krk h LEU 20 Cb 0.39 0.18 -0.03 0.00 0.09 0.00 0.00 40.66 41.29 2krk h LEU 20 CO -0.27 -0.15 0.38 0.11 0.09 0.00 0.00 178.44 178.61 2krk h LYS 21 N -0.12 0.61 -0.12 1.13 1.57 -0.72 -0.41 116.57 118.51 2krk h LYS 21 Ca 0.09 -0.04 -0.17 0.00 -1.87 0.00 0.00 60.65 58.66 2krk h LYS 21 Cb 0.25 -0.14 0.01 0.00 0.08 0.00 0.00 32.23 32.43 2krk h LYS 21 CO -0.21 0.41 -0.58 0.82 -0.57 0.00 0.00 179.45 179.32 2krk h ILE 22 N 0.63 1.34 0.08 1.86 2.04 -0.90 -3.26 117.51 119.30 2krk h ILE 22 Ca 0.24 -1.86 -0.17 0.00 1.00 0.00 0.00 64.86 64.07 2krk h ILE 22 Cb 0.14 2.13 0.00 0.00 -0.74 0.00 0.00 36.82 38.35 2krk h ILE 22 CO -0.06 0.57 -0.82 0.45 0.00 0.00 0.00 178.15 178.28 2krk h HIS 23 N 0.24 0.31 0.00 1.37 3.86 -1.00 -3.37 115.15 116.56 2krk h HIS 23 Ca -0.04 -0.23 0.00 0.00 -1.16 0.00 0.00 60.37 58.94 2krk h HIS 23 Cb 1.22 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 29.67 2krk h HIS 23 CO 0.11 1.32 0.00 0.66 0.86 0.00 0.00 177.93 180.87 2krk h SER 24 N -0.59 0.00 0.03 2.45 4.64 -1.25 -3.26 113.55 115.56 2krk h SER 24 Ca -0.17 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.15 2krk h SER 24 Cb 1.47 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.56 2krk h SER 24 CO 0.05 0.00 0.00 -2.11 -0.87 0.00 0.00 176.83 173.90 2krk n ARG 25 N -3.07 0.08 -0.01 4.77 1.85 -1.23 -1.26 116.66 117.79 2krk n ARG 25 Ca 0.01 0.11 -0.17 0.00 -1.00 0.00 0.00 57.85 56.81 2krk n ARG 25 Cb 0.33 -1.50 -0.11 0.00 -1.05 0.00 0.00 32.46 30.14 2krk n ARG 25 CO 0.00 0.00 0.00 0.87 -0.01 0.00 0.00 177.63 178.49 2krk h LYS 26 N 0.00 0.34 -7.27 2.89 1.57 -1.85 -3.48 116.57 108.78 2krk h LYS 26 Ca 0.00 -0.35 -0.50 0.00 -1.87 0.00 0.00 60.65 57.92 2krk h LYS 26 Cb 0.01 0.10 0.05 0.00 0.08 0.00 0.00 32.23 32.47 2krk h LYS 26 CO 0.00 1.04 0.37 -1.64 -0.57 0.00 0.00 179.45 178.65 2krk s MET 27 N -3.23 3.67 -0.98 3.15 -1.94 -0.39 -4.94 119.30 114.65 2krk s MET 27 Ca -0.14 0.73 -0.24 0.00 -1.71 0.00 0.00 55.69 54.33 2krk s MET 27 Cb 0.03 -2.13 -0.06 0.00 2.01 0.00 0.00 34.83 34.68 2krk s MET 27 CO 0.80 -0.46 1.95 -0.80 -0.01 0.00 0.00 175.02 176.50 2krk s ASN 28 N -3.92 5.09 -0.03 3.03 0.01 -1.26 -4.94 114.94 112.91 2krk s ASN 28 Ca 0.55 -0.94 -0.30 0.00 -0.71 0.00 0.00 52.86 51.46 2krk s ASN 28 Cb -0.11 -2.57 -0.05 0.00 0.41 0.00 0.00 41.25 38.93 2krk s ASN 28 CO 0.48 -2.86 1.45 -0.76 -1.51 0.00 0.00 177.10 173.89 2krk s LEU 29 N 10.44 4.30 0.79 0.60 1.43 -1.26 -0.04 118.68 134.94 2krk s LEU 29 Ca 0.70 2.10 -0.14 0.00 -1.03 0.00 0.00 54.13 55.75 2krk s LEU 29 Cb -0.05 -3.55 0.05 0.00 0.03 0.00 0.00 46.19 42.67 2krk s LEU 29 CO 0.03 -0.78 1.03 1.07 0.23 0.00 0.00 176.35 177.94 2krk n THR 30 N 4.93 2.09 -1.95 5.49 5.66 -0.09 -4.89 114.28 125.52 2krk n THR 30 Ca 0.14 -0.26 -0.42 0.00 -3.05 0.00 0.00 64.05 60.45 2krk n THR 30 Cb 0.43 -1.10 -0.03 0.00 -1.55 0.00 0.00 70.33 68.09 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 -3.77 4.17 0.00 1.09 0.52 -1.26 -2.78 118.95 116.92 2krk s ARG 31 Ca 0.72 2.25 0.00 0.00 -0.52 0.00 0.00 55.73 58.18 2krk s ARG 31 Cb -0.30 -4.02 0.00 0.00 0.52 0.00 0.00 34.95 31.15 2krk s ARG 31 CO 0.52 -0.87 0.00 0.41 0.02 0.00 0.00 175.30 175.38 2krk n GLY 32 N 4.21 0.53 3.73 -3.53 0.00 -1.26 -5.03 105.19 103.84 2krk n GLY 32 Ca 0.18 -0.81 -0.41 0.00 0.00 0.00 0.00 46.02 44.98 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 -2.09 3.71 -0.31 -0.61 2.07 -1.12 -5.02 121.20 117.83 2krk s ILE 33 Ca 0.00 1.35 -0.14 0.00 -1.41 0.00 0.00 60.65 60.45 2krk s ILE 33 Cb 0.00 -3.86 -0.02 0.00 0.13 0.00 0.00 42.46 38.70 2krk s ILE 33 CO 0.00 0.17 0.33 0.21 -1.91 0.00 0.00 174.94 173.75 2krk s ASN 34 N 0.47 6.17 -0.15 4.50 3.84 -1.26 -4.96 114.94 123.55 2krk s ASN 34 Ca 0.55 -0.07 0.12 0.00 0.21 0.00 0.00 52.86 53.68 2krk s ASN 34 Cb -0.32 -2.19 -0.23 0.00 -0.55 0.00 0.00 41.25 37.96 2krk s ASN 34 CO 0.34 -0.25 0.24 0.18 -2.79 0.00 0.00 177.10 174.82 2krk n LEU 35 N 5.31 0.86 -0.09 3.21 4.77 -1.26 -4.17 117.00 125.63 2krk n LEU 35 Ca -0.10 0.13 -0.10 0.00 -0.03 0.00 0.00 56.01 55.91 2krk n LEU 35 Cb 0.50 0.09 -0.03 0.00 -2.33 0.00 0.00 43.42 41.65 2krk n LEU 35 CO 0.38 0.55 0.88 -0.09 -1.33 0.00 0.00 177.39 177.78 2krk h ARG 36 N 0.01 0.44 -0.70 3.23 2.43 -1.97 -1.22 114.38 116.59 2krk h ARG 36 Ca -0.46 -0.08 0.15 0.00 -0.81 0.00 0.00 59.98 58.77 2krk h ARG 36 Cb 2.12 -0.07 -0.04 0.00 -0.42 0.00 0.00 29.97 31.55 2krk h ARG 36 CO 0.03 0.46 0.48 -0.22 -1.51 0.00 0.00 179.97 179.21 2krk h LYS 37 N 0.32 0.32 0.06 0.20 3.11 -2.00 0.20 116.57 118.79 2krk h LYS 37 Ca 0.10 -0.02 -0.00 0.00 -2.81 0.00 0.00 60.65 57.91 2krk h LYS 37 Cb 0.19 -0.07 0.00 0.00 -1.00 0.00 0.00 32.23 31.35 2krk h LYS 37 CO -0.01 0.21 -0.03 0.82 -2.81 0.00 0.00 179.45 177.64 2krk h ILE 38 N 0.33 1.19 -0.94 2.00 1.08 -1.59 -3.20 117.51 116.38 2krk h ILE 38 Ca 0.34 -0.91 0.06 0.00 -0.39 0.00 0.00 64.86 63.96 2krk h ILE 38 Cb 0.87 1.78 -0.06 0.00 -3.07 0.00 0.00 36.82 36.33 2krk h ILE 38 CO -0.09 0.23 0.60 0.00 -0.69 0.00 0.00 178.15 178.20 2krk h ALA 39 N 0.40 1.30 0.00 1.87 0.00 0.15 -1.05 119.26 121.92 2krk h ALA 39 Ca -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 2krk h ALA 39 Cb 0.43 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 2krk h ALA 39 CO 0.01 0.39 -0.04 0.93 0.00 0.00 0.00 179.25 180.54 2krk h GLU 40 N 1.10 0.00 -0.14 0.00 5.08 -0.75 -0.10 114.58 119.78 2krk h GLU 40 Ca 0.41 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.77 2krk h GLU 40 Cb 0.15 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.40 2krk h GLU 40 CO -0.17 0.04 0.00 1.28 -1.00 0.00 0.00 179.01 179.16 2krk n LEU 41 N -3.74 1.02 -4.04 1.33 4.77 -0.40 -4.51 117.00 111.42 2krk n LEU 41 Ca -0.03 -0.46 -0.33 0.00 -0.03 0.00 0.00 56.01 55.16 2krk n LEU 41 Cb 0.13 -0.09 -0.09 0.00 -2.33 0.00 0.00 43.42 41.05 2krk n LEU 41 CO 0.28 0.23 0.18 -0.04 -1.33 0.00 0.00 177.39 176.71 2krk s MET 42 N -1.82 2.92 -0.46 3.23 -1.94 -0.05 -4.87 119.30 116.31 2krk s MET 42 Ca 0.25 -3.21 -0.29 0.00 -1.71 0.00 0.00 55.69 50.73 2krk s MET 42 Cb 0.13 -3.75 0.01 0.00 2.01 0.00 0.00 34.83 33.23 2krk s MET 42 CO 0.19 -1.26 1.37 -2.14 -0.01 0.00 0.00 175.02 173.17 2krk s PRO 43 N -1.23 3.53 -0.46 2.03 0.02 -1.26 -3.82 135.00 133.81 2krk s PRO 43 Ca 0.25 0.76 -0.01 0.00 0.02 0.00 0.00 61.00 62.02 2krk s PRO 43 Cb -0.08 -4.03 -0.01 0.00 0.02 0.00 0.00 34.50 30.39 2krk s PRO 43 CO -0.12 -1.63 0.39 0.41 -0.33 0.00 0.00 177.00 175.71 2krk n GLY 44 N 5.09 0.09 3.58 0.52 0.00 -1.26 -5.06 105.19 108.15 2krk n GLY 44 Ca 0.15 -0.09 -0.32 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 -3.15 2.97 0.07 4.61 0.00 -1.25 -5.09 121.76 119.91 2krk s ALA 45 Ca 0.09 -1.07 0.00 0.00 0.00 0.00 0.00 51.96 50.98 2krk s ALA 45 Cb -0.01 -1.05 -0.00 0.00 0.00 0.00 0.00 23.12 22.05 2krk s ALA 45 CO 0.30 0.62 0.00 0.43 0.00 0.00 0.00 175.76 177.11 2krk n SER 46 N 1.40 2.15 -0.26 0.00 7.64 -1.26 -4.63 113.62 118.66 2krk n SER 46 Ca -0.15 -1.30 0.02 0.00 1.01 0.00 0.00 58.87 58.45 2krk n SER 46 Cb 0.52 0.05 0.14 0.00 -1.01 0.00 0.00 64.21 63.92 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 0.16 1.11 0.98 0.23 0.00 -1.99 -2.04 103.07 101.52 2krk h GLY 47 Ca -0.06 -0.24 -0.04 0.00 0.00 0.00 0.00 47.33 46.99 2krk h GLY 47 CO 0.09 0.08 0.17 0.00 0.00 0.00 0.00 176.54 176.88 2krk h ALA 48 N 1.43 0.67 -0.35 3.60 0.00 -1.99 -1.06 119.26 121.57 2krk h ALA 48 Ca 0.36 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 55.09 2krk h ALA 48 Cb 0.36 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 2krk h ALA 48 CO -0.26 0.32 0.22 0.93 0.00 0.00 0.00 179.25 180.46 2krk h GLU 49 N 0.70 0.47 -0.82 0.00 3.07 -1.85 -0.15 114.58 115.99 2krk h GLU 49 Ca 0.17 -0.04 0.04 0.00 -0.50 0.00 0.00 59.36 59.03 2krk h GLU 49 Cb 0.26 -0.10 -0.05 0.00 -0.84 0.00 0.00 28.75 28.02 2krk h GLU 49 CO -0.01 0.33 0.52 0.28 -1.40 0.00 0.00 179.01 178.74 2krk h VAL 50 N 0.47 1.11 -0.75 3.13 2.07 -1.21 -0.56 116.25 120.50 2krk h VAL 50 Ca 0.13 -0.34 -0.02 0.00 0.82 0.00 0.00 66.70 67.28 2krk h VAL 50 Cb -0.02 0.02 -0.03 0.00 -1.52 0.00 0.00 31.29 29.73 2krk h VAL 50 CO -0.03 0.18 0.37 0.50 0.02 0.00 0.00 177.57 178.62 2krk h LYS 51 N 1.00 1.07 -0.40 1.57 3.64 -0.78 -0.80 116.57 121.88 2krk h LYS 51 Ca 0.33 -0.15 0.00 0.00 -1.27 0.00 0.00 60.65 59.57 2krk h LYS 51 Cb 0.05 -0.20 -0.02 0.00 -0.41 0.00 0.00 32.23 31.65 2krk h LYS 51 CO -0.13 0.82 0.25 0.78 -2.27 0.00 0.00 179.45 178.90 2krk h GLY 52 N 1.05 0.57 0.85 5.01 0.00 -0.32 0.44 103.07 110.67 2krk h GLY 52 Ca 0.26 -0.23 0.01 0.00 0.00 0.00 0.00 47.33 47.37 2krk h GLY 52 CO -0.04 0.22 -0.06 -2.08 0.00 0.00 0.00 176.54 174.58 2krk h VAL 53 N 0.53 0.84 -0.72 4.60 2.07 -0.90 -0.58 116.25 122.09 2krk h VAL 53 Ca 0.14 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.67 2krk h VAL 53 Cb -0.02 0.84 -0.04 0.00 -1.52 0.00 0.00 31.29 30.55 2krk h VAL 53 CO -0.03 0.00 0.46 0.00 0.02 0.00 0.00 177.57 178.02 2krk h THR 55 N 0.98 0.97 -0.67 0.00 2.02 -0.76 -2.62 112.91 112.83 2krk h THR 55 Ca 0.26 -0.70 -0.03 0.00 0.77 0.00 0.00 66.41 66.72 2krk h THR 55 Cb -0.07 1.39 -0.03 0.00 -1.74 0.00 0.00 68.15 67.69 2krk h THR 55 CO -0.05 0.16 0.31 -0.33 0.37 0.00 0.00 175.52 175.98 2krk h GLU 56 N -0.56 0.95 -0.46 6.66 4.39 -1.07 -0.89 114.58 123.61 2krk h GLU 56 Ca -0.02 -0.13 0.07 0.00 0.34 0.00 0.00 59.36 59.62 2krk h GLU 56 Cb 0.43 -0.18 -0.06 0.00 -0.10 0.00 0.00 28.75 28.84 2krk h GLU 56 CO 0.04 0.74 0.13 0.00 -1.16 0.00 0.00 179.01 178.75 2krk h ALA 57 N 1.40 0.53 -0.68 3.43 0.00 -0.98 0.41 119.26 123.37 2krk h ALA 57 Ca 0.23 0.08 -0.07 0.00 0.00 0.00 0.00 54.91 55.15 2krk h ALA 57 Cb 0.11 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 2krk h ALA 57 CO -0.03 -0.27 0.16 0.78 0.00 0.00 0.00 179.25 179.89 2krk h GLY 58 N 0.28 1.17 1.95 0.00 0.00 -1.06 -2.70 103.07 102.71 2krk h GLY 58 Ca 0.22 -0.74 -0.07 0.00 0.00 0.00 0.00 47.33 46.74 2krk h GLY 58 CO -0.26 0.69 -0.30 -0.33 0.00 0.00 0.00 176.54 176.34 2krk h MET 59 N 1.02 0.06 -0.09 4.80 2.07 -0.30 -1.15 114.93 121.34 2krk h MET 59 Ca 0.21 -0.02 -0.00 0.00 -2.07 0.00 0.00 59.70 57.82 2krk h MET 59 Cb 0.38 -0.01 -0.00 0.00 -1.87 0.00 0.00 31.60 30.10 2krk h MET 59 CO 0.00 0.36 0.04 1.88 1.07 0.00 0.00 176.91 180.27 2krk h TYR 60 N 0.06 0.13 0.07 -0.22 0.05 0.01 -0.70 116.97 116.36 2krk h TYR 60 Ca 0.01 -0.01 0.02 0.00 0.05 0.00 0.00 58.73 58.80 2krk h TYR 60 Cb 0.56 -0.04 -0.04 0.00 1.01 0.00 0.00 36.73 38.22 2krk h TYR 60 CO 0.00 0.20 -0.28 0.00 -1.05 0.00 0.00 178.16 177.04 2krk h ALA 61 N 0.91 -0.43 0.03 3.88 0.00 -1.15 -1.87 119.26 120.64 2krk h ALA 61 Ca 0.03 -0.03 0.02 0.00 0.00 0.00 0.00 54.91 54.93 2krk h ALA 61 Cb 0.13 0.46 -0.03 0.00 0.00 0.00 0.00 17.79 18.35 2krk h ALA 61 CO -0.00 -0.80 -0.17 -0.07 0.00 0.00 0.00 179.25 178.21 2krk h LEU 62 N -0.46 -0.50 -1.99 0.00 3.38 -1.18 0.25 115.31 114.82 2krk h LEU 62 Ca 0.04 0.07 -0.02 0.00 0.09 0.00 0.00 57.88 58.06 2krk h LEU 62 Cb 0.51 0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.46 2krk h LEU 62 CO -0.19 -0.24 -0.10 0.08 0.09 0.00 0.00 178.44 178.08 2krk h ARG 63 N -0.30 0.00 -0.48 1.13 0.11 -1.05 -1.60 114.38 112.19 2krk h ARG 63 Ca 0.04 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.12 2krk h ARG 63 Cb 0.35 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.43 2krk h ARG 63 CO -0.14 0.10 0.00 0.39 0.10 0.00 0.00 179.97 180.42 2krk n GLU 64 N -3.60 3.07 -3.47 0.08 1.02 -0.71 -4.98 120.64 112.05 2krk n GLU 64 Ca -0.02 -2.49 -0.25 0.00 -0.02 0.00 0.00 57.16 54.39 2krk n GLU 64 Cb 0.22 -1.56 0.05 0.00 -0.02 0.00 0.00 31.44 30.13 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 0.73 -6.18 -4.05 3.49 5.12 -0.13 -4.99 116.66 110.66 2krk n ARG 65 Ca 0.19 0.78 -0.35 0.00 -1.93 0.00 0.00 57.85 56.54 2krk n ARG 65 Cb 0.64 -5.72 -0.09 0.00 -1.16 0.00 0.00 32.46 26.14 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 -6.17 3.67 -0.01 5.56 0.52 0.68 -5.01 118.95 118.18 2krk s ARG 66 Ca 0.50 -0.31 -0.16 0.00 -0.52 0.00 0.00 55.73 55.25 2krk s ARG 66 Cb -0.23 -3.13 -0.33 0.00 0.52 0.00 0.00 34.95 31.77 2krk s ARG 66 CO 0.62 0.47 0.86 0.28 0.02 0.00 0.00 175.30 177.56 2krk h VAL 67 N 4.53 1.22 -3.31 3.52 2.07 -1.94 -3.39 116.25 118.95 2krk h VAL 67 Ca -0.44 -2.60 -0.64 0.00 0.82 0.00 0.00 66.70 63.85 2krk h VAL 67 Cb 1.18 2.98 -0.20 0.00 -1.52 0.00 0.00 31.29 33.74 2krk h VAL 67 CO 0.65 0.80 -0.64 -1.38 0.02 0.00 0.00 177.57 177.01 2krk s HIS 68 N -2.55 3.08 0.10 1.57 0.00 -1.26 -4.59 115.29 111.63 2krk s HIS 68 Ca -0.12 -0.17 -0.30 0.00 -3.00 0.00 0.00 55.06 51.46 2krk s HIS 68 Cb 0.04 -1.96 -0.05 0.00 -4.00 0.00 0.00 32.58 26.60 2krk s HIS 68 CO 0.89 0.05 0.97 0.08 -1.00 0.00 0.00 174.74 175.74 2krk s VAL 69 N 0.23 4.53 0.41 -5.38 1.01 0.94 -4.81 120.40 117.33 2krk s VAL 69 Ca -0.01 2.05 0.08 0.00 0.00 0.00 0.00 61.98 64.10 2krk s VAL 69 Cb -0.13 -4.31 -0.03 0.00 0.00 0.00 0.00 36.38 31.91 2krk s VAL 69 CO 0.02 0.29 0.34 0.42 0.00 0.00 0.00 175.10 176.17 2krk s THR 70 N 0.14 2.67 0.39 3.92 -4.23 -1.26 -0.92 115.64 116.36 2krk s THR 70 Ca 0.48 -1.41 0.07 0.00 -1.18 0.00 0.00 61.69 59.65 2krk s THR 70 Cb -0.23 -3.01 0.29 0.00 1.34 0.00 0.00 72.50 70.88 2krk s THR 70 CO 0.30 -0.02 2.00 -0.61 -0.54 0.00 0.00 174.62 175.75 2krk h GLN 71 N 1.12 0.63 -0.96 3.99 4.15 -1.96 -2.44 115.11 119.64 2krk h GLN 71 Ca -0.42 -0.04 0.03 0.00 0.77 0.00 0.00 58.65 58.99 2krk h GLN 71 Cb 1.26 -0.14 -0.05 0.00 0.21 0.00 0.00 27.48 28.76 2krk h GLN 71 CO 0.59 0.42 0.63 0.93 -1.93 0.00 0.00 178.83 179.47 2krk h GLU 72 N 0.65 1.21 -0.11 1.69 5.08 -1.96 -2.11 114.58 119.02 2krk h GLU 72 Ca 0.24 -0.07 0.01 0.00 -1.00 0.00 0.00 59.36 58.53 2krk h GLU 72 Cb 0.15 -0.27 -0.01 0.00 0.50 0.00 0.00 28.75 29.12 2krk h GLU 72 CO -0.07 0.80 0.05 -0.44 -1.00 0.00 0.00 179.01 178.36 2krk h ASP 73 N 1.24 0.08 0.30 1.42 3.32 -1.81 -1.81 116.42 119.16 2krk h ASP 73 Ca 0.37 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.41 2krk h ASP 73 Cb -0.06 -0.01 0.00 0.00 0.22 0.00 0.00 39.33 39.48 2krk h ASP 73 CO -0.10 0.07 -0.14 -0.26 -1.72 0.00 0.00 179.24 177.08 2krk h PHE 74 N 0.12 -0.37 -0.28 4.55 0.04 -1.42 -0.73 116.94 118.85 2krk h PHE 74 Ca 0.04 -0.01 -0.03 0.00 2.80 0.00 0.00 57.97 60.78 2krk h PHE 74 Cb 0.00 0.12 -0.02 0.00 2.20 0.00 0.00 35.95 38.26 2krk h PHE 74 CO -0.09 -0.18 0.05 1.05 -0.60 0.00 0.00 178.31 178.54 2krk h GLU 75 N -0.48 0.40 -0.06 1.51 4.11 -1.42 0.31 114.58 118.96 2krk h GLU 75 Ca -0.04 -0.06 -0.00 0.00 0.07 0.00 0.00 59.36 59.33 2krk h GLU 75 Cb 0.36 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.53 2krk h GLU 75 CO 0.07 0.39 0.03 0.52 0.07 0.00 0.00 179.01 180.08 2krk h MET 76 N 0.40 0.08 -0.70 1.06 2.86 -1.16 -1.45 114.93 116.01 2krk h MET 76 Ca 0.09 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.72 2krk h MET 76 Cb 0.19 -0.01 -0.03 0.00 0.06 0.00 0.00 31.60 31.80 2krk h MET 76 CO -0.00 0.19 0.44 0.00 1.06 0.00 0.00 176.91 178.60 2krk h ALA 77 N 0.89 1.45 -0.09 6.32 0.00 -0.20 -0.32 119.26 127.32 2krk h ALA 77 Ca 0.02 -0.07 0.01 0.00 0.00 0.00 0.00 54.91 54.87 2krk h ALA 77 Cb 0.13 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 2krk h ALA 77 CO -0.00 0.49 0.04 0.28 0.00 0.00 0.00 179.25 180.05 2krk h VAL 78 N 0.96 0.99 -0.84 0.00 2.07 -0.25 0.23 116.25 119.41 2krk h VAL 78 Ca 0.25 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.75 2krk h VAL 78 Cb -0.07 0.89 -0.04 0.00 -1.52 0.00 0.00 31.29 30.55 2krk h VAL 78 CO -0.05 0.02 0.54 0.00 0.02 0.00 0.00 177.57 178.09 2krk h ALA 79 N 1.05 1.06 -0.44 1.67 0.00 -0.75 0.24 119.26 122.10 2krk h ALA 79 Ca 0.04 -0.07 -0.12 0.00 0.00 0.00 0.00 54.91 54.76 2krk h ALA 79 Cb 0.01 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.45 2krk h ALA 79 CO -0.03 0.49 -0.21 -0.22 0.00 0.00 0.00 179.25 179.28 2krk h LYS 80 N 1.14 0.87 0.00 0.00 3.64 -0.75 -1.85 116.57 119.62 2krk h LYS 80 Ca 0.30 -0.35 -0.05 0.00 -1.27 0.00 0.00 60.65 59.28 2krk h LYS 80 Cb -0.10 -0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 31.67 2krk h LYS 80 CO -0.06 1.00 -0.33 0.28 -2.27 0.00 0.00 179.45 178.06 2krk h VAL 81 N 0.76 1.05 -0.15 2.00 2.07 -0.32 -3.37 116.25 118.30 2krk h VAL 81 Ca 0.10 -1.90 -0.07 0.00 0.82 0.00 0.00 66.70 65.65 2krk h VAL 81 Cb 0.75 2.10 -0.01 0.00 -1.52 0.00 0.00 31.29 32.60 2krk h VAL 81 CO 0.06 0.36 -0.24 0.24 0.02 0.00 0.00 177.57 178.01 2krk h MET 82 N -1.00 0.26 -1.58 1.57 2.86 -0.65 -3.46 114.93 112.93 2krk h MET 82 Ca -0.08 -0.08 -0.38 0.00 -2.06 0.00 0.00 59.70 57.10 2krk h MET 82 Cb 0.81 -0.02 -0.12 0.00 0.06 0.00 0.00 31.60 32.33 2krk h MET 82 CO -0.05 0.49 -0.37 1.04 1.06 0.00 0.00 176.91 179.08 2krk n GLN 83 N -4.17 -1.50 -4.08 1.72 6.02 -0.69 -4.95 117.38 109.73 2krk n GLN 83 Ca -0.01 1.05 -0.32 0.00 -0.01 0.00 0.00 57.00 57.71 2krk n GLN 83 Cb 0.35 -5.46 -0.16 0.00 1.02 0.00 0.00 30.24 25.99 2krk n GLN 83 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 2krk s LYS 84 N -3.89 2.61 -0.38 -1.09 1.02 -1.26 -5.06 119.74 111.68 2krk s LYS 84 Ca 0.00 -0.86 0.01 0.00 0.02 0.00 0.00 55.97 55.14 2krk s LYS 84 Cb 0.00 -2.51 0.13 0.00 -0.52 0.00 0.00 37.83 34.93 2krk s LYS 84 CO 0.00 -0.30 0.20 0.34 -0.92 0.00 0.00 175.35 174.67 2krk s ASP 85 N 1.32 3.47 0.00 2.83 2.15 -1.26 -5.00 116.67 120.18 2krk s ASP 85 Ca 0.02 -2.26 0.00 0.00 0.43 0.00 0.00 52.55 50.74 2krk s ASP 85 Cb -0.14 -0.76 0.00 0.00 -0.30 0.00 0.00 42.92 41.72 2krk s ASP 85 CO -0.11 -0.31 0.47 -1.54 -0.17 0.00 0.00 175.17 173.51