#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krk s GLY 2 N 0.00 1.64 0.09 3.03 0.00 -1.26 -5.00 107.32 105.82 2krk s GLY 2 Ca 0.00 -0.23 0.20 0.00 0.00 0.00 0.00 44.72 44.69 2krk s GLY 2 CO 0.00 0.11 0.81 1.42 0.00 0.00 0.00 173.10 175.44 2krk n HIS 3 N -2.98 0.72 -2.59 1.90 8.25 -1.26 -4.88 115.22 114.38 2krk n HIS 3 Ca 0.07 0.22 -0.43 0.00 -0.26 0.00 0.00 57.72 57.32 2krk n HIS 3 Cb 0.56 -0.91 -0.02 0.00 1.12 0.00 0.00 29.99 30.74 2krk n HIS 3 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 2krk s HIS 4 N -3.22 2.92 0.60 4.41 4.02 -1.26 -5.03 115.29 117.73 2krk s HIS 4 Ca -0.03 0.91 -0.11 0.00 1.02 0.00 0.00 55.06 56.85 2krk s HIS 4 Cb 0.10 -4.10 -0.04 0.00 -1.02 0.00 0.00 32.58 27.51 2krk s HIS 4 CO 0.82 -1.14 1.01 -1.01 1.02 0.00 0.00 174.74 175.44 2krk s HIS 5 N 4.18 3.62 0.06 1.40 0.09 -1.26 -5.09 115.29 118.28 2krk s HIS 5 Ca 0.48 1.25 -0.08 0.00 -0.00 0.00 0.00 55.06 56.71 2krk s HIS 5 Cb -0.10 -2.68 -0.00 0.00 -0.00 0.00 0.00 32.58 29.79 2krk s HIS 5 CO 0.25 -0.64 0.16 -3.38 -0.00 0.00 0.00 174.74 171.13 2krk s HIS 6 N -3.12 0.15 -0.01 1.40 -0.00 -1.26 -5.16 115.29 107.29 2krk s HIS 6 Ca 0.54 -0.49 -0.06 0.00 -0.00 0.00 0.00 55.06 55.06 2krk s HIS 6 Cb -0.11 -0.09 -0.04 0.00 -0.00 0.00 0.00 32.58 32.34 2krk s HIS 6 CO 0.52 -0.46 0.23 -1.01 -0.00 0.00 0.00 174.74 174.02 2krk s HIS 7 N -3.18 3.57 -0.30 0.38 4.02 -1.26 -5.00 115.29 113.53 2krk s HIS 7 Ca -0.00 0.51 0.23 0.00 1.02 0.00 0.00 55.06 56.82 2krk s HIS 7 Cb 0.02 -1.94 0.00 0.00 -1.02 0.00 0.00 32.58 29.64 2krk s HIS 7 CO -0.07 0.64 1.01 0.72 1.02 0.00 0.00 174.74 178.05 2krk n HIS 8 N 1.18 0.75 -0.05 1.40 -0.00 -1.26 -4.21 115.22 113.03 2krk n HIS 8 Ca -0.12 0.22 -0.15 0.00 -0.00 0.00 0.00 57.72 57.67 2krk n HIS 8 Cb 0.53 -0.82 -0.07 0.00 -0.00 0.00 0.00 29.99 29.62 2krk n HIS 8 CO 0.00 0.00 0.00 0.77 -0.00 0.00 0.00 176.34 177.11 2krk h SER 9 N 0.00 0.64 -3.25 0.41 0.02 -2.03 -3.44 113.55 105.91 2krk h SER 9 Ca 0.00 -0.58 -0.53 0.00 -0.84 0.00 0.00 61.79 59.84 2krk h SER 9 Cb 0.94 -0.19 -0.38 0.00 0.14 0.00 0.00 62.40 62.92 2krk h SER 9 CO 0.00 1.11 -0.79 -2.28 -1.14 0.00 0.00 176.83 173.73 2krk s HIS 10 N -3.92 1.45 0.24 3.45 2.46 -1.26 -4.96 115.29 112.74 2krk s HIS 10 Ca -0.13 -0.82 -0.27 0.00 0.47 0.00 0.00 55.06 54.32 2krk s HIS 10 Cb 0.06 -1.20 -0.09 0.00 -0.13 0.00 0.00 32.58 31.22 2krk s HIS 10 CO 0.82 -0.54 0.88 -1.25 -2.47 0.00 0.00 174.74 172.18 2krk s PRO 11 N 1.72 4.65 0.96 2.88 0.04 -1.26 -4.47 135.00 139.51 2krk s PRO 11 Ca 0.03 1.30 -0.12 0.00 0.04 0.00 0.00 61.00 62.25 2krk s PRO 11 Cb -0.14 -3.11 0.17 0.00 0.04 0.00 0.00 34.50 31.46 2krk s PRO 11 CO -0.08 0.46 1.09 1.21 0.04 0.00 0.00 177.00 179.72 2krk s ASN 12 N -1.33 2.94 0.12 6.66 3.84 -1.26 -4.65 114.94 121.25 2krk s ASN 12 Ca 0.42 1.35 -0.32 0.00 0.21 0.00 0.00 52.86 54.52 2krk s ASN 12 Cb -0.22 -2.02 -0.10 0.00 -0.55 0.00 0.00 41.25 38.36 2krk s ASN 12 CO 0.27 -2.96 1.56 -0.08 -2.79 0.00 0.00 177.10 173.11 2krk h GLU 13 N -1.77 -0.53 -0.14 0.43 4.57 -1.99 0.10 114.58 115.25 2krk h GLU 13 Ca -0.52 0.04 0.04 0.00 -1.18 0.00 0.00 59.36 57.73 2krk h GLU 13 Cb 1.31 0.12 -0.01 0.00 -0.16 0.00 0.00 28.75 30.01 2krk h GLU 13 CO 0.56 -0.36 0.11 0.93 -1.18 0.00 0.00 179.01 179.07 2krk h GLU 14 N -0.55 0.00 -0.08 1.92 4.39 -1.97 0.22 114.58 118.51 2krk h GLU 14 Ca 0.05 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.69 2krk h GLU 14 Cb 0.67 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.32 2krk h GLU 14 CO -0.42 0.00 -0.17 0.00 -1.16 0.00 0.00 179.01 177.26 2krk h ALA 15 N 1.90 0.13 -0.22 3.43 0.00 -1.32 0.82 119.26 123.99 2krk h ALA 15 Ca 0.07 -0.36 -0.14 0.00 0.00 0.00 0.00 54.91 54.47 2krk h ALA 15 Cb 0.29 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.06 2krk h ALA 15 CO -0.00 0.05 -0.41 0.07 0.00 0.00 0.00 179.25 178.96 2krk h ARG 16 N -0.22 0.67 -0.25 0.00 0.11 -0.34 -2.98 114.38 111.38 2krk h ARG 16 Ca 0.00 -0.43 -0.03 0.00 0.10 0.00 0.00 59.98 59.63 2krk h ARG 16 Cb 0.77 0.05 -0.01 0.00 1.11 0.00 0.00 29.97 31.88 2krk h ARG 16 CO 0.04 1.04 0.03 1.25 0.10 0.00 0.00 179.97 182.43 2krk h LEU 17 N 0.38 0.32 -0.89 0.08 5.85 -0.67 -2.75 115.31 117.63 2krk h LEU 17 Ca 0.01 -0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.70 2krk h LEU 17 Cb 1.01 -0.08 -0.04 0.00 0.37 0.00 0.00 40.66 41.91 2krk h LEU 17 CO 0.09 0.36 0.58 -0.78 -0.34 0.00 0.00 178.44 178.35 2krk h ASP 18 N 0.35 1.04 -0.67 1.25 3.58 -0.68 0.59 116.42 121.88 2krk h ASP 18 Ca 0.08 -0.04 0.07 0.00 0.42 0.00 0.00 57.03 57.57 2krk h ASP 18 Cb 0.19 -0.26 -0.06 0.00 1.72 0.00 0.00 39.33 40.92 2krk h ASP 18 CO 0.00 0.77 0.35 0.40 -2.88 0.00 0.00 179.24 177.88 2krk h ILE 19 N 1.22 0.90 -0.46 2.25 2.04 -1.36 -0.19 117.51 121.92 2krk h ILE 19 Ca 0.33 -0.21 -0.03 0.00 1.00 0.00 0.00 64.86 65.94 2krk h ILE 19 Cb -0.11 0.23 -0.02 0.00 -0.74 0.00 0.00 36.82 36.18 2krk h ILE 19 CO -0.07 0.11 0.18 -0.07 0.00 0.00 0.00 178.15 178.30 2krk h LEU 20 N 0.62 0.64 -0.53 1.44 3.38 -1.34 -0.58 115.31 118.94 2krk h LEU 20 Ca 0.32 -0.17 0.07 0.00 0.09 0.00 0.00 57.88 58.18 2krk h LEU 20 Cb 0.27 -0.17 -0.06 0.00 0.09 0.00 0.00 40.66 40.80 2krk h LEU 20 CO -0.23 0.64 0.20 0.11 0.09 0.00 0.00 178.44 179.26 2krk h LYS 21 N 0.60 0.37 0.19 1.13 1.57 0.03 0.69 116.57 121.16 2krk h LYS 21 Ca 0.15 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.90 2krk h LYS 21 Cb 0.21 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.43 2krk h LYS 21 CO -0.01 0.25 -0.09 0.82 -0.57 0.00 0.00 179.45 179.84 2krk h ILE 22 N 0.39 0.86 0.00 1.86 2.04 -0.97 -3.28 117.51 118.40 2krk h ILE 22 Ca 0.26 -0.95 0.00 0.00 1.00 0.00 0.00 64.86 65.17 2krk h ILE 22 Cb 0.28 1.36 0.00 0.00 -0.74 0.00 0.00 36.82 37.72 2krk h ILE 22 CO -0.25 0.19 0.00 0.45 0.00 0.00 0.00 178.15 178.54 2krk h HIS 23 N -0.78 0.00 -0.13 1.37 3.86 -1.01 -1.37 115.15 117.09 2krk h HIS 23 Ca -0.03 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.16 2krk h HIS 23 Cb 0.51 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.98 2krk h HIS 23 CO 0.06 0.00 -0.01 0.66 0.86 0.00 0.00 177.93 179.50 2krk h SER 24 N 0.00 0.16 0.00 2.45 4.64 -0.92 -1.79 113.55 118.10 2krk h SER 24 Ca 0.00 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.30 2krk h SER 24 Cb 0.30 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.35 2krk h SER 24 CO 0.00 0.21 0.02 0.03 -0.87 0.00 0.00 176.83 176.22 2krk h ARG 25 N 0.18 0.00 -0.00 4.77 -0.00 -1.38 -0.62 114.38 117.33 2krk h ARG 25 Ca 0.04 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.52 2krk h ARG 25 Cb 0.15 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.12 2krk h ARG 25 CO 0.00 0.00 -0.05 1.63 0.00 0.00 0.00 179.97 181.55 2krk n LYS 26 N -2.94 0.88 -4.23 0.04 4.76 -0.67 -4.87 118.16 111.12 2krk n LYS 26 Ca -0.03 -0.24 -0.17 0.00 -2.87 0.00 0.00 58.31 55.00 2krk n LYS 26 Cb 0.08 -1.50 -0.08 0.00 -1.84 0.00 0.00 35.03 31.70 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 -2.29 1.70 -0.27 1.97 -1.94 -0.24 -5.14 119.30 113.08 2krk s MET 27 Ca 0.35 -1.90 -0.11 0.00 -1.71 0.00 0.00 55.69 52.33 2krk s MET 27 Cb 0.21 0.34 -0.05 0.00 2.01 0.00 0.00 34.83 37.34 2krk s MET 27 CO 0.42 -0.64 0.17 -0.80 -0.01 0.00 0.00 175.02 174.17 2krk s ASN 28 N -3.31 5.93 0.40 3.03 0.01 -1.26 -4.94 114.94 114.80 2krk s ASN 28 Ca 0.38 -0.02 -0.13 0.00 -0.71 0.00 0.00 52.86 52.38 2krk s ASN 28 Cb 0.03 -2.10 -0.08 0.00 0.41 0.00 0.00 41.25 39.51 2krk s ASN 28 CO 0.24 -0.04 0.81 -0.76 -1.51 0.00 0.00 177.10 175.84 2krk s LEU 29 N 1.67 3.86 0.81 0.60 1.43 -1.26 0.41 118.68 126.21 2krk s LEU 29 Ca 0.07 1.27 -0.04 0.00 -1.03 0.00 0.00 54.13 54.40 2krk s LEU 29 Cb -0.16 -4.14 0.17 0.00 0.03 0.00 0.00 46.19 42.09 2krk s LEU 29 CO 0.10 -0.38 1.11 0.28 0.23 0.00 0.00 176.35 177.69 2krk s THR 30 N -2.30 2.00 0.19 5.49 -1.32 -0.76 -4.70 115.64 114.25 2krk s THR 30 Ca 0.54 -0.48 -0.21 0.00 -1.21 0.00 0.00 61.69 60.33 2krk s THR 30 Cb -0.10 -2.53 -0.08 0.00 -1.51 0.00 0.00 72.50 68.28 2krk s THR 30 CO 0.27 0.00 0.72 -0.13 -2.21 0.00 0.00 174.62 173.27 2krk s ARG 31 N -5.37 4.33 -1.24 7.08 0.52 -1.26 -3.98 118.95 119.03 2krk s ARG 31 Ca 0.70 0.93 -0.03 0.00 -0.52 0.00 0.00 55.73 56.82 2krk s ARG 31 Cb -0.03 -3.02 0.00 0.00 0.52 0.00 0.00 34.95 32.42 2krk s ARG 31 CO 0.47 0.47 0.39 0.41 0.02 0.00 0.00 175.30 177.05 2krk n GLY 32 N 1.05 -0.26 3.59 -3.53 0.00 -1.26 -4.98 105.19 99.81 2krk n GLY 32 Ca -0.04 -0.10 -0.41 0.00 0.00 0.00 0.00 46.02 45.47 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 -2.99 4.89 -0.49 -0.61 2.07 -1.26 -4.98 121.20 117.83 2krk s ILE 33 Ca 0.19 0.83 -0.22 0.00 -1.41 0.00 0.00 60.65 60.04 2krk s ILE 33 Cb -0.08 -4.06 0.04 0.00 0.13 0.00 0.00 42.46 38.48 2krk s ILE 33 CO 0.24 -0.23 0.78 0.21 -1.91 0.00 0.00 174.94 174.03 2krk s ASN 34 N 1.70 6.34 0.02 4.50 3.84 -1.26 -4.92 114.94 125.16 2krk s ASN 34 Ca 0.26 -0.39 0.02 0.00 0.21 0.00 0.00 52.86 52.96 2krk s ASN 34 Cb -0.15 -2.37 -0.25 0.00 -0.55 0.00 0.00 41.25 37.93 2krk s ASN 34 CO 0.13 -1.00 0.93 -0.07 -2.79 0.00 0.00 177.10 174.30 2krk h LEU 35 N 10.26 0.24 -0.54 3.21 3.38 -1.99 -3.37 115.31 126.51 2krk h LEU 35 Ca -0.26 -0.34 -0.02 0.00 0.09 0.00 0.00 57.88 57.36 2krk h LEU 35 Cb 1.08 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.73 2krk h LEU 35 CO 0.99 1.28 0.26 -0.09 0.09 0.00 0.00 178.44 180.98 2krk h ARG 36 N 0.04 0.78 -0.47 1.13 2.43 -1.97 -1.69 114.38 114.64 2krk h ARG 36 Ca -0.20 -0.12 0.12 0.00 -0.81 0.00 0.00 59.98 58.98 2krk h ARG 36 Cb 1.96 -0.14 -0.02 0.00 -0.42 0.00 0.00 29.97 31.35 2krk h ARG 36 CO 0.14 0.64 0.33 -0.22 -1.51 0.00 0.00 179.97 179.36 2krk h LYS 37 N 0.73 0.09 -0.11 0.20 3.11 -2.00 0.96 116.57 119.55 2krk h LYS 37 Ca 0.19 -0.01 -0.04 0.00 -2.81 0.00 0.00 60.65 57.98 2krk h LYS 37 Cb 0.12 -0.02 -0.00 0.00 -1.00 0.00 0.00 32.23 31.33 2krk h LYS 37 CO -0.02 0.06 -0.10 0.82 -2.81 0.00 0.00 179.45 177.40 2krk h ILE 38 N 0.09 1.35 -0.74 2.00 1.08 -1.49 -3.14 117.51 116.67 2krk h ILE 38 Ca 0.22 -1.23 0.00 0.00 -0.39 0.00 0.00 64.86 63.47 2krk h ILE 38 Cb 0.76 1.92 -0.04 0.00 -3.07 0.00 0.00 36.82 36.40 2krk h ILE 38 CO -0.02 0.35 0.47 0.00 -0.69 0.00 0.00 178.15 178.26 2krk h ALA 39 N 0.60 0.94 -0.12 1.87 0.00 -0.69 -2.18 119.26 119.67 2krk h ALA 39 Ca 0.02 -0.06 0.03 0.00 0.00 0.00 0.00 54.91 54.90 2krk h ALA 39 Cb 0.60 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 2krk h ALA 39 CO 0.02 0.37 0.15 0.93 0.00 0.00 0.00 179.25 180.72 2krk h GLU 40 N 1.00 0.00 0.00 0.00 5.08 -0.91 0.26 114.58 120.01 2krk h GLU 40 Ca 0.27 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.63 2krk h GLU 40 Cb -0.09 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.16 2krk h GLU 40 CO -0.06 0.00 0.00 1.28 -1.00 0.00 0.00 179.01 179.23 2krk n LEU 41 N -3.73 0.40 -4.20 1.33 4.77 -0.82 -4.55 117.00 110.19 2krk n LEU 41 Ca 0.00 0.54 -0.41 0.00 -0.03 0.00 0.00 56.01 56.11 2krk n LEU 41 Cb 0.25 -0.42 -0.06 0.00 -2.33 0.00 0.00 43.42 40.86 2krk n LEU 41 CO 0.26 -0.11 0.21 -0.04 -1.33 0.00 0.00 177.39 176.38 2krk s MET 42 N -3.06 3.02 -0.50 3.23 -1.94 0.08 -5.03 119.30 115.09 2krk s MET 42 Ca 0.12 -2.50 -0.27 0.00 -1.71 0.00 0.00 55.69 51.32 2krk s MET 42 Cb 0.15 -4.03 -0.01 0.00 2.01 0.00 0.00 34.83 32.95 2krk s MET 42 CO 0.55 -1.23 1.73 -1.25 -0.01 0.00 0.00 175.02 174.81 2krk s PRO 43 N 0.04 3.03 -1.39 2.03 0.04 -1.26 -3.59 135.00 133.90 2krk s PRO 43 Ca 0.17 0.86 -0.07 0.00 0.04 0.00 0.00 61.00 62.00 2krk s PRO 43 Cb -0.16 -4.26 0.01 0.00 0.04 0.00 0.00 34.50 30.13 2krk s PRO 43 CO -0.06 -2.24 0.87 0.41 0.04 0.00 0.00 177.00 176.03 2krk n GLY 44 N 5.49 -0.48 3.82 0.56 0.00 -1.26 -4.99 105.19 108.34 2krk n GLY 44 Ca 0.19 0.16 -0.35 0.00 0.00 0.00 0.00 46.02 46.02 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 -3.24 3.34 0.65 4.61 0.00 -1.24 -4.89 121.76 121.00 2krk s ALA 45 Ca 0.43 0.18 0.03 0.00 0.00 0.00 0.00 51.96 52.60 2krk s ALA 45 Cb -0.19 -2.86 0.10 0.00 0.00 0.00 0.00 23.12 20.17 2krk s ALA 45 CO 0.54 0.30 0.89 -1.54 0.00 0.00 0.00 175.76 175.95 2krk s SER 46 N -1.86 4.72 0.55 0.00 1.04 -1.26 -4.74 113.70 112.14 2krk s SER 46 Ca 0.48 -0.51 0.26 0.00 0.48 0.00 0.00 55.95 56.66 2krk s SER 46 Cb -0.14 0.00 1.47 0.00 0.10 0.00 0.00 66.02 67.45 2krk s SER 46 CO 0.20 -1.59 2.04 1.23 0.98 0.00 0.00 173.24 176.09 2krk h GLY 47 N -0.20 0.00 0.79 7.32 0.00 -1.98 -1.48 103.07 107.51 2krk h GLY 47 Ca -0.35 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 46.96 2krk h GLY 47 CO 0.41 0.00 -0.01 0.00 0.00 0.00 0.00 176.54 176.95 2krk h ALA 48 N 1.75 0.22 -0.22 3.60 0.00 -1.98 0.80 119.26 123.43 2krk h ALA 48 Ca 0.17 -0.21 -0.03 0.00 0.00 0.00 0.00 54.91 54.85 2krk h ALA 48 Cb 0.75 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 2krk h ALA 48 CO -0.00 -0.06 0.04 0.93 0.00 0.00 0.00 179.25 180.15 2krk h GLU 49 N 0.03 0.36 -0.69 0.00 3.07 -1.75 -1.76 114.58 113.84 2krk h GLU 49 Ca 0.05 -0.10 -0.02 0.00 -0.50 0.00 0.00 59.36 58.79 2krk h GLU 49 Cb 0.40 -0.04 -0.03 0.00 -0.84 0.00 0.00 28.75 28.23 2krk h GLU 49 CO 0.01 0.50 0.36 0.28 -1.40 0.00 0.00 179.01 178.76 2krk h VAL 50 N 0.16 1.22 -0.35 3.13 2.07 -1.29 -0.66 116.25 120.53 2krk h VAL 50 Ca 0.07 -0.57 -0.05 0.00 0.82 0.00 0.00 66.70 66.97 2krk h VAL 50 Cb 0.32 0.34 -0.02 0.00 -1.52 0.00 0.00 31.29 30.41 2krk h VAL 50 CO 0.00 0.25 0.01 0.50 0.02 0.00 0.00 177.57 178.35 2krk h LYS 51 N 0.95 0.54 -0.28 1.57 3.64 -0.82 -0.39 116.57 121.77 2krk h LYS 51 Ca 0.24 -0.11 -0.00 0.00 -1.27 0.00 0.00 60.65 59.51 2krk h LYS 51 Cb 0.06 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 31.79 2krk h LYS 51 CO -0.04 0.56 0.17 0.78 -2.27 0.00 0.00 179.45 178.65 2krk h GLY 52 N 0.83 0.41 0.80 5.01 0.00 -0.45 -1.33 103.07 108.34 2krk h GLY 52 Ca 0.11 -0.17 0.03 0.00 0.00 0.00 0.00 47.33 47.30 2krk h GLY 52 CO 0.01 0.16 0.19 -2.08 0.00 0.00 0.00 176.54 174.83 2krk h VAL 53 N 0.36 0.98 -0.48 4.60 2.07 -0.68 -1.07 116.25 122.03 2krk h VAL 53 Ca 0.10 -0.14 0.05 0.00 0.82 0.00 0.00 66.70 67.53 2krk h VAL 53 Cb 0.01 0.55 -0.04 0.00 -1.52 0.00 0.00 31.29 30.28 2krk h VAL 53 CO -0.02 0.07 0.23 0.00 0.02 0.00 0.00 177.57 177.87 2krk h THR 55 N 0.45 0.87 -0.06 0.00 2.02 -1.02 -3.09 112.91 112.08 2krk h THR 55 Ca 0.21 -0.53 -0.09 0.00 0.77 0.00 0.00 66.41 66.77 2krk h THR 55 Cb 0.14 1.18 -0.01 0.00 -1.74 0.00 0.00 68.15 67.72 2krk h THR 55 CO -0.16 0.12 -0.39 -0.33 0.37 0.00 0.00 175.52 175.13 2krk h GLU 56 N -0.55 0.12 -0.47 6.66 4.39 -1.10 -2.50 114.58 121.12 2krk h GLU 56 Ca -0.03 -0.05 0.05 0.00 0.34 0.00 0.00 59.36 59.67 2krk h GLU 56 Cb 0.41 -0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.01 2krk h GLU 56 CO 0.05 0.49 0.21 0.00 -1.16 0.00 0.00 179.01 178.60 2krk h ALA 57 N 1.51 0.58 -0.38 3.43 0.00 -0.89 -0.84 119.26 122.67 2krk h ALA 57 Ca 0.01 0.03 0.03 0.00 0.00 0.00 0.00 54.91 54.98 2krk h ALA 57 Cb 0.74 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 2krk h ALA 57 CO 0.06 -0.16 0.25 0.78 0.00 0.00 0.00 179.25 180.18 2krk h GLY 58 N 0.42 0.46 0.87 0.00 0.00 -1.37 -1.17 103.07 102.28 2krk h GLY 58 Ca 0.21 -0.16 -0.04 0.00 0.00 0.00 0.00 47.33 47.34 2krk h GLY 58 CO -0.17 0.15 0.01 -0.33 0.00 0.00 0.00 176.54 176.19 2krk h MET 59 N 0.41 0.49 -0.07 4.80 2.07 -0.96 0.19 114.93 121.86 2krk h MET 59 Ca 0.15 -0.15 -0.05 0.00 -2.07 0.00 0.00 59.70 57.59 2krk h MET 59 Cb 0.10 -0.05 -0.01 0.00 -1.87 0.00 0.00 31.60 29.77 2krk h MET 59 CO -0.04 0.63 -0.17 1.88 1.07 0.00 0.00 176.91 180.29 2krk h TYR 60 N 0.28 0.12 0.08 -0.22 0.05 -0.77 -1.26 116.97 115.25 2krk h TYR 60 Ca 0.08 -0.01 -0.00 0.00 0.05 0.00 0.00 58.73 58.84 2krk h TYR 60 Cb 0.41 -0.04 0.00 0.00 1.01 0.00 0.00 36.73 38.11 2krk h TYR 60 CO 0.03 0.29 -0.04 0.00 -1.05 0.00 0.00 178.16 177.40 2krk h ALA 61 N 1.72 -0.10 0.00 3.88 0.00 -1.01 -3.35 119.26 120.40 2krk h ALA 61 Ca 0.02 -0.27 -0.04 0.00 0.00 0.00 0.00 54.91 54.63 2krk h ALA 61 Cb 0.37 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 2krk h ALA 61 CO 0.02 -0.25 -0.17 -0.07 0.00 0.00 0.00 179.25 178.78 2krk h LEU 62 N -0.71 0.00 -1.37 0.00 3.38 -0.43 0.18 115.31 116.35 2krk h LEU 62 Ca -0.01 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 2krk h LEU 62 Cb 0.57 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.30 2krk h LEU 62 CO 0.02 0.17 0.19 0.08 0.09 0.00 0.00 178.44 178.99 2krk h ARG 63 N 0.00 0.62 -0.57 1.13 0.11 -1.36 0.54 114.38 114.85 2krk h ARG 63 Ca -0.00 -0.08 0.00 0.00 0.10 0.00 0.00 59.98 60.00 2krk h ARG 63 Cb 0.32 -0.12 0.00 0.00 1.11 0.00 0.00 29.97 31.28 2krk h ARG 63 CO 0.02 0.50 0.00 0.39 0.10 0.00 0.00 179.97 180.98 2krk n GLU 64 N -4.38 2.32 -2.03 0.08 1.02 -0.68 -4.93 120.64 112.05 2krk n GLU 64 Ca 0.03 -2.05 -0.21 0.00 -0.02 0.00 0.00 57.16 54.91 2krk n GLU 64 Cb 0.14 -1.44 -0.05 0.00 -0.02 0.00 0.00 31.44 30.06 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 1.17 -1.56 -1.98 3.49 5.12 0.18 -4.93 116.66 118.15 2krk n ARG 65 Ca 0.19 1.11 -0.43 0.00 -1.93 0.00 0.00 57.85 56.80 2krk n ARG 65 Cb 0.48 -5.64 -0.03 0.00 -1.16 0.00 0.00 32.46 26.11 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 -4.44 3.85 0.16 5.56 0.52 0.53 -4.89 118.95 120.24 2krk s ARG 66 Ca 0.00 1.94 -0.05 0.00 -0.52 0.00 0.00 55.73 57.11 2krk s ARG 66 Cb 0.00 -4.08 0.01 0.00 0.52 0.00 0.00 34.95 31.40 2krk s ARG 66 CO 0.00 -1.25 1.41 0.28 0.02 0.00 0.00 175.30 175.76 2krk h VAL 67 N 6.07 1.35 -3.43 3.52 2.07 -1.92 -3.38 116.25 120.53 2krk h VAL 67 Ca -0.38 -2.07 -0.72 0.00 0.82 0.00 0.00 66.70 64.35 2krk h VAL 67 Cb 1.18 2.05 -0.23 0.00 -1.52 0.00 0.00 31.29 32.76 2krk h VAL 67 CO 0.98 0.63 -0.41 -1.00 0.02 0.00 0.00 177.57 177.79 2krk s HIS 68 N -3.69 3.26 0.34 1.57 3.76 -1.26 -4.17 115.29 115.10 2krk s HIS 68 Ca -0.07 -0.95 -0.29 0.00 -0.15 0.00 0.00 55.06 53.60 2krk s HIS 68 Cb 0.10 -2.85 -0.11 0.00 1.11 0.00 0.00 32.58 30.84 2krk s HIS 68 CO 0.86 -0.72 1.40 0.08 -0.85 0.00 0.00 174.74 175.51 2krk s VAL 69 N 1.60 2.43 0.29 -0.90 1.01 0.17 -4.49 120.40 120.50 2krk s VAL 69 Ca 0.04 0.42 0.07 0.00 0.00 0.00 0.00 61.98 62.51 2krk s VAL 69 Cb -0.22 -3.27 -0.03 0.00 0.00 0.00 0.00 36.38 32.86 2krk s VAL 69 CO 0.07 0.10 0.25 0.42 0.00 0.00 0.00 175.10 175.93 2krk s THR 70 N -0.93 4.12 0.30 3.92 -4.23 -1.26 -1.83 115.64 115.73 2krk s THR 70 Ca 0.52 -1.36 0.05 0.00 -1.18 0.00 0.00 61.69 59.72 2krk s THR 70 Cb -0.43 -3.34 0.30 0.00 1.34 0.00 0.00 72.50 70.37 2krk s THR 70 CO 0.55 -0.28 1.79 -0.61 -0.54 0.00 0.00 174.62 175.54 2krk h GLN 71 N 1.36 0.80 -0.01 3.99 4.15 -1.93 -1.40 115.11 122.08 2krk h GLN 71 Ca -0.47 -0.05 -0.03 0.00 0.77 0.00 0.00 58.65 58.87 2krk h GLN 71 Cb 1.24 -0.18 -0.01 0.00 0.21 0.00 0.00 27.48 28.75 2krk h GLN 71 CO 0.60 0.53 -0.16 0.93 -1.93 0.00 0.00 178.83 178.80 2krk h GLU 72 N 0.83 0.01 -0.40 1.69 5.08 -1.95 -1.86 114.58 117.97 2krk h GLU 72 Ca 0.56 -0.00 -0.15 0.00 -1.00 0.00 0.00 59.36 58.77 2krk h GLU 72 Cb 0.79 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.03 2krk h GLU 72 CO -0.35 0.17 -0.31 -0.44 -1.00 0.00 0.00 179.01 177.07 2krk h ASP 73 N 0.01 0.98 0.05 1.42 3.32 -1.59 -2.64 116.42 117.98 2krk h ASP 73 Ca 0.00 -0.44 -0.00 0.00 0.02 0.00 0.00 57.03 56.61 2krk h ASP 73 Cb 0.28 -0.27 0.00 0.00 0.22 0.00 0.00 39.33 39.56 2krk h ASP 73 CO 0.02 1.21 -0.03 -0.26 -1.72 0.00 0.00 179.24 178.47 2krk h PHE 74 N 0.75 -0.07 -0.35 4.55 0.04 -1.26 -2.09 116.94 118.51 2krk h PHE 74 Ca 0.08 -0.00 -0.03 0.00 2.80 0.00 0.00 57.97 60.81 2krk h PHE 74 Cb 0.90 0.02 -0.02 0.00 2.20 0.00 0.00 35.95 39.06 2krk h PHE 74 CO 0.06 0.08 0.09 1.05 -0.60 0.00 0.00 178.31 178.98 2krk h GLU 75 N -0.20 0.51 -0.88 1.51 4.11 -1.47 0.11 114.58 118.27 2krk h GLU 75 Ca -0.01 -0.08 -0.02 0.00 0.07 0.00 0.00 59.36 59.32 2krk h GLU 75 Cb 0.17 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.29 2krk h GLU 75 CO 0.01 0.47 0.45 0.52 0.07 0.00 0.00 179.01 180.54 2krk h MET 76 N 0.50 1.25 -0.58 1.06 2.86 -1.35 -0.45 114.93 118.23 2krk h MET 76 Ca 0.12 -0.17 -0.10 0.00 -2.06 0.00 0.00 59.70 57.49 2krk h MET 76 Cb 0.19 -0.23 -0.02 0.00 0.06 0.00 0.00 31.60 31.60 2krk h MET 76 CO -0.00 0.93 -0.04 0.00 1.06 0.00 0.00 176.91 178.86 2krk h ALA 77 N 1.25 0.83 -0.13 6.32 0.00 -0.49 -2.26 119.26 124.77 2krk h ALA 77 Ca 0.31 -0.33 0.02 0.00 0.00 0.00 0.00 54.91 54.91 2krk h ALA 77 Cb 0.07 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 2krk h ALA 77 CO -0.04 0.67 0.00 0.28 0.00 0.00 0.00 179.25 180.15 2krk h VAL 78 N 0.94 0.91 -0.91 0.00 2.07 -0.41 0.06 116.25 118.92 2krk h VAL 78 Ca 0.16 -0.02 0.07 0.00 0.82 0.00 0.00 66.70 67.74 2krk h VAL 78 Cb 0.60 0.86 -0.06 0.00 -1.52 0.00 0.00 31.29 31.17 2krk h VAL 78 CO 0.04 0.01 0.59 0.00 0.02 0.00 0.00 177.57 178.22 2krk h ALA 79 N 1.11 1.54 0.09 1.67 0.00 -1.02 0.11 119.26 122.75 2krk h ALA 79 Ca 0.06 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 2krk h ALA 79 Cb 0.07 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.61 2krk h ALA 79 CO -0.10 0.31 -0.05 -0.22 0.00 0.00 0.00 179.25 179.20 2krk h LYS 80 N 1.00 -0.12 -0.46 0.00 3.64 -0.85 0.34 116.57 120.13 2krk h LYS 80 Ca 0.40 0.01 -0.11 0.00 -1.27 0.00 0.00 60.65 59.68 2krk h LYS 80 Cb 0.26 0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.09 2krk h LYS 80 CO -0.16 0.16 -0.15 0.28 -2.27 0.00 0.00 179.45 177.31 2krk h VAL 81 N -0.40 1.27 0.00 2.00 2.07 -0.67 -3.10 116.25 117.43 2krk h VAL 81 Ca -0.01 -1.28 -0.10 0.00 0.82 0.00 0.00 66.70 66.12 2krk h VAL 81 Cb 0.33 1.15 -0.02 0.00 -1.52 0.00 0.00 31.29 31.24 2krk h VAL 81 CO 0.02 0.44 -0.63 0.24 0.02 0.00 0.00 177.57 177.66 2krk h MET 82 N 0.74 0.00 -2.03 1.57 2.86 -0.87 -3.48 114.93 113.73 2krk h MET 82 Ca 0.11 0.00 -0.40 0.00 -2.06 0.00 0.00 59.70 57.35 2krk h MET 82 Cb 0.70 0.00 -0.09 0.00 0.06 0.00 0.00 31.60 32.27 2krk h MET 82 CO 0.05 0.39 -0.43 1.04 1.06 0.00 0.00 176.91 179.03 2krk n GLN 83 N -3.13 -1.59 -3.29 1.72 6.02 0.12 -4.92 117.38 112.31 2krk n GLN 83 Ca 0.00 1.06 -0.44 0.00 -0.01 0.00 0.00 57.00 57.61 2krk n GLN 83 Cb 0.72 -5.56 -0.07 0.00 1.02 0.00 0.00 30.24 26.35 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 -4.31 3.02 -0.34 -1.09 2.47 -1.24 -4.69 119.74 113.56 2krk s LYS 84 Ca 0.00 -1.28 -0.07 0.00 -1.56 0.00 0.00 55.97 53.05 2krk s LYS 84 Cb 0.00 -4.16 0.01 0.00 -1.46 0.00 0.00 37.83 32.22 2krk s LYS 84 CO 0.00 -1.17 0.28 -3.47 0.16 0.00 0.00 175.35 171.15 2krk n ASP 85 N 5.56 -7.59 0.00 1.43 2.03 -1.26 -4.96 116.55 111.76 2krk n ASP 85 Ca -0.11 0.93 0.00 0.00 0.52 0.00 0.00 54.79 56.13 2krk n ASP 85 Cb 0.43 -5.08 0.00 0.00 -0.72 0.00 0.00 41.12 35.76 2krk n ASP 85 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08