#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 0.29 -0.29 3.03 0.00 -1.26 -5.04 107.32 104.05 2krk s GLY 2 Ca 0.00 -0.75 0.10 0.00 0.00 0.00 0.00 44.72 44.07 2krk s GLY 2 CO 0.00 -0.84 1.50 1.42 0.00 0.00 0.00 173.10 175.18 2krk n HIS 3 N 1.07 1.25 -0.81 1.90 -0.00 -1.26 -4.84 115.22 112.54 2krk n HIS 3 Ca -0.21 -1.51 -0.09 0.00 -0.00 0.00 0.00 57.72 55.92 2krk n HIS 3 Cb 0.57 -0.51 -0.13 0.00 -0.00 0.00 0.00 29.99 29.93 2krk n HIS 3 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 2krk n HIS 4 N -1.02 0.00 -1.94 4.41 -0.00 -1.26 -4.93 115.22 110.47 2krk n HIS 4 Ca 0.34 -1.24 -0.35 0.00 -0.00 0.00 0.00 57.72 56.47 2krk n HIS 4 Cb 1.07 -1.31 0.04 0.00 -0.00 0.00 0.00 29.99 29.79 2krk n HIS 4 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 2krk s HIS 5 N 1.14 2.38 0.16 -1.40 -0.00 -1.26 -5.06 115.29 111.26 2krk s HIS 5 Ca 0.50 1.53 0.07 0.00 -0.00 0.00 0.00 55.06 57.16 2krk s HIS 5 Cb 0.24 -3.45 -0.04 0.00 -0.00 0.00 0.00 32.58 29.33 2krk s HIS 5 CO 0.00 -2.18 -0.15 -1.01 -0.00 0.00 0.00 174.74 171.39 2krk s HIS 6 N -1.70 1.62 -0.06 0.38 3.76 -1.26 -5.10 115.29 112.93 2krk s HIS 6 Ca 0.76 -0.55 -0.30 0.00 -0.15 0.00 0.00 55.06 54.82 2krk s HIS 6 Cb -0.29 -0.80 -0.06 0.00 1.11 0.00 0.00 32.58 32.54 2krk s HIS 6 CO 0.35 0.27 1.82 -1.01 -0.85 0.00 0.00 174.74 175.31 2krk s HIS 7 N -2.48 1.65 -1.33 1.40 0.09 -1.26 -4.90 115.29 108.46 2krk s HIS 7 Ca 0.16 0.02 -0.15 0.00 -0.00 0.00 0.00 55.06 55.09 2krk s HIS 7 Cb -0.03 -4.05 0.09 0.00 -0.00 0.00 0.00 32.58 28.58 2krk s HIS 7 CO 0.05 -4.40 1.85 0.72 -0.00 0.00 0.00 174.74 172.95 2krk n HIS 8 N 7.90 4.23 -2.27 1.40 -0.00 -1.26 -4.95 115.22 120.27 2krk n HIS 8 Ca 0.20 -2.95 -0.43 0.00 -0.00 0.00 0.00 57.72 54.54 2krk n HIS 8 Cb 0.43 -2.48 -0.02 0.00 -0.00 0.00 0.00 29.99 27.91 2krk n HIS 8 CO 0.00 0.00 0.00 -1.12 -0.00 0.00 0.00 176.34 175.22 2krk s SER 9 N 3.40 6.18 -0.57 0.41 0.01 -1.26 -3.99 113.70 117.87 2krk s SER 9 Ca 0.49 0.85 -0.12 0.00 1.31 0.00 0.00 55.95 58.47 2krk s SER 9 Cb 0.06 -2.54 0.02 0.00 0.21 0.00 0.00 66.02 63.77 2krk s SER 9 CO 0.01 -1.56 0.64 1.57 0.41 0.00 0.00 173.24 174.32 2krk n HIS 10 N 9.36 -3.08 -2.19 2.43 -0.00 -1.26 -4.94 115.22 115.54 2krk n HIS 10 Ca 0.18 1.23 -0.41 0.00 0.46 0.00 0.00 57.72 59.17 2krk n HIS 10 Cb 0.48 -3.65 -0.03 0.00 -0.12 0.00 0.00 29.99 26.67 2krk n HIS 10 CO 0.00 0.00 0.00 -1.25 0.46 0.00 0.00 176.34 175.55 2krk s PRO 11 N -2.95 4.40 1.24 1.57 0.04 -1.26 -5.03 135.00 133.02 2krk s PRO 11 Ca 0.16 2.11 -0.16 0.00 0.04 0.00 0.00 61.00 63.16 2krk s PRO 11 Cb -0.04 -3.14 0.31 0.00 0.04 0.00 0.00 34.50 31.68 2krk s PRO 11 CO 0.79 -0.18 1.00 -0.80 0.04 0.00 0.00 177.00 177.85 2krk s ASN 12 N -0.16 0.36 0.13 6.66 -0.87 -1.26 -4.28 114.94 115.52 2krk s ASN 12 Ca 0.52 1.29 -0.31 0.00 -1.57 0.00 0.00 52.86 52.79 2krk s ASN 12 Cb -0.38 -1.97 -0.08 0.00 -0.02 0.00 0.00 41.25 38.81 2krk s ASN 12 CO 0.45 -4.55 1.57 -0.08 -2.57 0.00 0.00 177.10 171.92 2krk h GLU 13 N -2.86 -0.51 -0.78 -0.60 4.81 -1.95 0.16 114.58 112.86 2krk h GLU 13 Ca -0.57 0.03 0.03 0.00 -0.13 0.00 0.00 59.36 58.72 2krk h GLU 13 Cb 1.34 0.12 -0.05 0.00 0.63 0.00 0.00 28.75 30.79 2krk h GLU 13 CO 0.45 -0.34 0.49 0.93 -0.73 0.00 0.00 179.01 179.82 2krk h GLU 14 N -0.53 0.94 -0.04 1.92 3.07 -1.98 1.00 114.58 118.95 2krk h GLU 14 Ca 0.06 -0.06 -0.01 0.00 -0.50 0.00 0.00 59.36 58.86 2krk h GLU 14 Cb 0.65 -0.21 -0.00 0.00 -0.84 0.00 0.00 28.75 28.35 2krk h GLU 14 CO -0.42 0.62 -0.01 0.00 -1.40 0.00 0.00 179.01 177.80 2krk h ALA 15 N 1.33 0.06 -0.22 3.43 0.00 -1.66 -2.24 119.26 119.95 2krk h ALA 15 Ca 0.31 -0.19 -0.17 0.00 0.00 0.00 0.00 54.91 54.87 2krk h ALA 15 Cb 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 2krk h ALA 15 CO -0.11 -0.25 -0.54 0.07 0.00 0.00 0.00 179.25 178.41 2krk h ARG 16 N -0.25 0.66 -0.85 0.00 0.11 -0.61 -2.84 114.38 110.59 2krk h ARG 16 Ca 0.01 -0.41 0.08 0.00 0.10 0.00 0.00 59.98 59.76 2krk h ARG 16 Cb 0.37 0.05 -0.06 0.00 1.11 0.00 0.00 29.97 31.44 2krk h ARG 16 CO 0.00 1.03 0.55 1.25 0.10 0.00 0.00 179.97 182.91 2krk h LEU 17 N 0.51 0.79 -0.91 0.08 5.85 -0.82 -0.30 115.31 120.52 2krk h LEU 17 Ca 0.01 0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.76 2krk h LEU 17 Cb 1.11 -0.16 -0.05 0.00 0.37 0.00 0.00 40.66 41.93 2krk h LEU 17 CO 0.11 0.49 0.60 -0.78 -0.34 0.00 0.00 178.44 178.52 2krk h ASP 18 N 0.89 1.03 -0.34 1.25 3.58 -1.17 -2.36 116.42 119.31 2krk h ASP 18 Ca 0.38 -0.02 -0.00 0.00 0.42 0.00 0.00 57.03 57.80 2krk h ASP 18 Cb 0.31 -0.25 -0.02 0.00 1.72 0.00 0.00 39.33 41.09 2krk h ASP 18 CO -0.15 0.74 0.21 0.40 -2.88 0.00 0.00 179.24 177.56 2krk h ILE 19 N 1.21 1.11 -0.50 2.25 2.04 -0.90 -1.38 117.51 121.35 2krk h ILE 19 Ca 0.34 -0.24 0.05 0.00 1.00 0.00 0.00 64.86 66.01 2krk h ILE 19 Cb -0.12 0.67 -0.05 0.00 -0.74 0.00 0.00 36.82 36.58 2krk h ILE 19 CO -0.08 0.11 0.22 -0.07 0.00 0.00 0.00 178.15 178.33 2krk h LEU 20 N 0.44 0.29 -0.52 1.44 4.07 -1.24 -2.43 115.31 117.36 2krk h LEU 20 Ca 0.12 0.04 0.07 0.00 0.08 0.00 0.00 57.88 58.19 2krk h LEU 20 Cb -0.00 -0.01 -0.06 0.00 1.08 0.00 0.00 40.66 41.67 2krk h LEU 20 CO -0.02 0.20 0.21 0.11 -1.08 0.00 0.00 178.44 177.86 2krk h LYS 21 N 0.44 0.40 -0.71 1.13 1.57 -0.99 0.24 116.57 118.66 2krk h LYS 21 Ca 0.23 -0.02 0.09 0.00 -1.87 0.00 0.00 60.65 59.07 2krk h LYS 21 Cb 0.18 -0.09 -0.07 0.00 0.08 0.00 0.00 32.23 32.33 2krk h LYS 21 CO -0.19 0.26 0.35 0.82 -0.57 0.00 0.00 179.45 180.13 2krk h ILE 22 N 0.41 0.85 0.06 1.86 2.04 -0.78 -1.66 117.51 120.30 2krk h ILE 22 Ca 0.25 -0.21 -0.17 0.00 1.00 0.00 0.00 64.86 65.73 2krk h ILE 22 Cb 0.24 0.19 -0.01 0.00 -0.74 0.00 0.00 36.82 36.51 2krk h ILE 22 CO -0.23 0.11 -0.87 0.45 0.00 0.00 0.00 178.15 177.61 2krk h HIS 23 N 0.61 0.23 0.00 1.37 3.86 -1.24 -3.37 115.15 116.60 2krk h HIS 23 Ca 0.35 -0.17 0.00 0.00 -1.16 0.00 0.00 60.37 59.39 2krk h HIS 23 Cb 0.36 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 28.82 2krk h HIS 23 CO -0.11 1.34 0.00 0.66 0.86 0.00 0.00 177.93 180.68 2krk h SER 24 N -0.67 0.00 0.47 2.45 4.64 -0.47 -2.59 113.55 117.38 2krk h SER 24 Ca -0.20 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.12 2krk h SER 24 Cb 1.42 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.51 2krk h SER 24 CO -0.00 0.00 0.00 -2.11 -0.87 0.00 0.00 176.83 173.85 2krk n ARG 25 N -2.46 0.17 0.00 4.77 1.85 -0.63 -0.91 116.66 119.45 2krk n ARG 25 Ca 0.01 0.49 0.13 0.00 -1.00 0.00 0.00 57.85 57.48 2krk n ARG 25 Cb 0.19 -1.89 0.36 0.00 -1.05 0.00 0.00 32.46 30.07 2krk n ARG 25 CO 0.00 0.00 0.00 1.63 -0.01 0.00 0.00 177.63 179.25 2krk n LYS 26 N -2.22 1.24 -4.41 2.89 4.01 -0.98 -4.93 118.16 113.76 2krk n LYS 26 Ca 0.01 -0.80 -0.32 0.00 -0.51 0.00 0.00 58.31 56.69 2krk n LYS 26 Cb 0.16 -1.48 -0.10 0.00 -0.51 0.00 0.00 35.03 33.09 2krk n LYS 26 CO 0.00 0.00 0.00 -1.64 -1.11 0.00 0.00 177.40 174.65 2krk s MET 27 N -2.31 2.49 -0.50 1.97 -1.94 -0.09 -5.06 119.30 113.86 2krk s MET 27 Ca 0.28 -0.77 -0.27 0.00 -1.71 0.00 0.00 55.69 53.22 2krk s MET 27 Cb 0.20 -2.47 -0.02 0.00 2.01 0.00 0.00 34.83 34.54 2krk s MET 27 CO 0.45 0.58 1.86 -0.80 -0.01 0.00 0.00 175.02 177.11 2krk s ASN 28 N -1.57 5.47 0.14 3.03 0.01 -1.26 -4.98 114.94 115.77 2krk s ASN 28 Ca 0.18 0.74 -0.03 0.00 -0.71 0.00 0.00 52.86 53.04 2krk s ASN 28 Cb -0.11 -2.53 -0.05 0.00 0.41 0.00 0.00 41.25 38.97 2krk s ASN 28 CO 0.09 -2.15 0.35 -0.76 -1.51 0.00 0.00 177.10 173.12 2krk s LEU 29 N 8.40 4.28 0.22 0.60 1.43 -1.26 0.86 118.68 133.20 2krk s LEU 29 Ca 0.73 0.50 -0.30 0.00 -1.03 0.00 0.00 54.13 54.03 2krk s LEU 29 Cb -0.16 -3.22 -0.09 0.00 0.03 0.00 0.00 46.19 42.75 2krk s LEU 29 CO 0.26 0.06 1.19 0.28 0.23 0.00 0.00 176.35 178.36 2krk s THR 30 N -1.67 3.46 -0.04 5.49 -1.32 -0.33 -4.82 115.64 116.41 2krk s THR 30 Ca 0.39 1.30 -0.30 0.00 -1.21 0.00 0.00 61.69 61.87 2krk s THR 30 Cb -0.12 -3.83 -0.06 0.00 -1.51 0.00 0.00 72.50 66.98 2krk s THR 30 CO 0.26 0.24 1.80 -0.13 -2.21 0.00 0.00 174.62 174.58 2krk s ARG 31 N -0.66 4.07 0.00 7.08 0.52 -1.26 -2.13 118.95 126.57 2krk s ARG 31 Ca 0.51 2.29 0.00 0.00 -0.52 0.00 0.00 55.73 58.01 2krk s ARG 31 Cb -0.33 -4.08 0.00 0.00 0.52 0.00 0.00 34.95 31.06 2krk s ARG 31 CO 0.39 -1.00 0.00 0.41 0.02 0.00 0.00 175.30 175.12 2krk n GLY 32 N 4.42 0.75 3.70 -3.53 0.00 -1.26 -5.04 105.19 104.24 2krk n GLY 32 Ca 0.19 -0.31 -0.43 0.00 0.00 0.00 0.00 46.02 45.47 2krk n GLY 32 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 2krk n ILE 33 N -2.42 0.08 -2.97 -0.61 3.06 -0.91 -4.94 119.36 110.65 2krk n ILE 33 Ca 0.00 -0.01 -0.44 0.00 -2.50 0.00 0.00 62.75 59.80 2krk n ILE 33 Cb 0.00 -1.92 -0.03 0.00 0.54 0.00 0.00 39.64 38.23 2krk n ILE 33 CO 0.00 0.00 0.00 0.21 -2.50 0.00 0.00 176.55 174.26 2krk s ASN 34 N 1.46 6.42 0.13 9.51 2.47 -1.26 -4.83 114.94 128.84 2krk s ASN 34 Ca 0.77 -1.66 0.27 0.00 0.42 0.00 0.00 52.86 52.66 2krk s ASN 34 Cb -0.54 -2.37 0.94 0.00 -1.45 0.00 0.00 41.25 37.83 2krk s ASN 34 CO 0.35 -1.15 1.81 0.18 -3.72 0.00 0.00 177.10 174.56 2krk n LEU 35 N 6.67 0.53 -0.14 3.21 4.77 -1.26 -3.66 117.00 127.12 2krk n LEU 35 Ca 0.08 0.53 -0.06 0.00 -0.03 0.00 0.00 56.01 56.53 2krk n LEU 35 Cb 0.47 -0.38 0.02 0.00 -2.33 0.00 0.00 43.42 41.20 2krk n LEU 35 CO 0.55 -0.11 1.02 -0.09 -1.33 0.00 0.00 177.39 177.43 2krk h ARG 36 N 0.00 0.48 -0.50 3.23 2.43 -1.99 -1.18 114.38 116.84 2krk h ARG 36 Ca 0.00 -0.03 0.06 0.00 -0.81 0.00 0.00 59.98 59.21 2krk h ARG 36 Cb 0.65 -0.11 -0.05 0.00 -0.42 0.00 0.00 29.97 30.04 2krk h ARG 36 CO 0.00 0.32 0.20 -0.22 -1.51 0.00 0.00 179.97 178.75 2krk h LYS 37 N 0.50 0.37 -0.68 0.20 3.64 -1.99 -0.13 116.57 118.47 2krk h LYS 37 Ca 0.18 -0.02 0.12 0.00 -1.27 0.00 0.00 60.65 59.65 2krk h LYS 37 Cb 0.03 -0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 31.73 2krk h LYS 37 CO -0.09 0.25 0.46 0.82 -2.27 0.00 0.00 179.45 178.61 2krk h ILE 38 N 0.38 0.86 -0.13 2.00 1.08 -1.53 0.84 117.51 121.02 2krk h ILE 38 Ca 0.24 -0.15 -0.19 0.00 -0.39 0.00 0.00 64.86 64.37 2krk h ILE 38 Cb 0.24 0.37 -0.00 0.00 -3.07 0.00 0.00 36.82 34.36 2krk h ILE 38 CO -0.23 0.08 -0.69 0.00 -0.69 0.00 0.00 178.15 176.62 2krk h ALA 39 N 1.66 0.56 -0.98 1.87 0.00 -0.14 -3.23 119.26 119.01 2krk h ALA 39 Ca 0.32 -0.58 0.01 0.00 0.00 0.00 0.00 54.91 54.67 2krk h ALA 39 Cb 0.65 -0.06 -0.05 0.00 0.00 0.00 0.00 17.79 18.34 2krk h ALA 39 CO -0.10 0.73 0.65 0.93 0.00 0.00 0.00 179.25 181.46 2krk h GLU 40 N 0.38 1.29 -1.00 0.00 4.39 0.87 -2.84 114.58 117.67 2krk h GLU 40 Ca -0.02 -0.08 -0.00 0.00 0.34 0.00 0.00 59.36 59.60 2krk h GLU 40 Cb 1.27 -0.29 -0.00 0.00 -0.10 0.00 0.00 28.75 29.63 2krk h GLU 40 CO 0.13 0.85 0.00 1.28 -1.16 0.00 0.00 179.01 180.11 2krk n LEU 41 N -4.40 1.72 -4.03 1.33 4.77 -0.33 -4.59 117.00 111.47 2krk n LEU 41 Ca 0.12 -0.86 -0.33 0.00 -0.03 0.00 0.00 56.01 54.91 2krk n LEU 41 Cb 0.01 -0.50 -0.09 0.00 -2.33 0.00 0.00 43.42 40.52 2krk n LEU 41 CO 0.37 0.34 0.21 -0.04 -1.33 0.00 0.00 177.39 176.93 2krk s MET 42 N -0.69 2.98 -0.72 3.23 -1.94 -1.07 -4.93 119.30 116.16 2krk s MET 42 Ca 0.01 -3.33 -0.26 0.00 -1.71 0.00 0.00 55.69 50.40 2krk s MET 42 Cb 0.00 -3.76 0.04 0.00 2.01 0.00 0.00 34.83 33.13 2krk s MET 42 CO 0.00 -1.27 1.19 -1.25 -0.01 0.00 0.00 175.02 173.67 2krk s PRO 43 N -1.43 3.18 -0.18 2.03 0.04 -1.26 -3.92 135.00 133.46 2krk s PRO 43 Ca 0.27 -0.44 0.00 0.00 0.04 0.00 0.00 61.00 60.86 2krk s PRO 43 Cb -0.06 -4.22 0.00 0.00 0.04 0.00 0.00 34.50 30.26 2krk s PRO 43 CO -0.14 -2.05 0.00 0.41 0.04 0.00 0.00 177.00 175.26 2krk n GLY 44 N 5.39 0.53 3.81 0.56 0.00 -1.26 -5.02 105.19 109.20 2krk n GLY 44 Ca 0.02 -0.37 -0.37 0.00 0.00 0.00 0.00 46.02 45.29 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 -1.95 3.48 0.00 4.61 0.00 -1.25 -4.76 121.76 121.89 2krk s ALA 45 Ca 0.00 0.15 0.00 0.00 0.00 0.00 0.00 51.96 52.11 2krk s ALA 45 Cb 0.00 -2.78 0.00 0.00 0.00 0.00 0.00 23.12 20.34 2krk s ALA 45 CO 0.00 0.35 0.00 0.43 0.00 0.00 0.00 175.76 176.54 2krk n SER 46 N 1.13 1.54 0.13 0.00 7.64 -1.26 -4.23 113.62 118.57 2krk n SER 46 Ca -0.05 -0.95 0.04 0.00 1.01 0.00 0.00 58.87 58.91 2krk n SER 46 Cb 0.51 0.00 0.45 0.00 -1.01 0.00 0.00 64.21 64.15 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 0.00 0.25 0.90 0.23 0.00 -1.98 -2.47 103.07 99.99 2krk h GLY 47 Ca 0.00 -0.13 0.02 0.00 0.00 0.00 0.00 47.33 47.22 2krk h GLY 47 CO 0.00 0.12 0.34 0.00 0.00 0.00 0.00 176.54 177.01 2krk h ALA 48 N 1.73 0.72 0.01 3.60 0.00 -1.96 -0.63 119.26 122.73 2krk h ALA 48 Ca 0.05 -0.02 -0.25 0.00 0.00 0.00 0.00 54.91 54.70 2krk h ALA 48 Cb 0.23 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 17.81 2krk h ALA 48 CO 0.01 0.08 -1.31 1.05 0.00 0.00 0.00 179.25 179.07 2krk h GLU 49 N 0.69 0.02 -0.65 0.00 9.09 -1.96 -3.16 114.58 118.60 2krk h GLU 49 Ca 0.22 -0.03 0.05 0.00 0.05 0.00 0.00 59.36 59.65 2krk h GLU 49 Cb -0.00 0.01 -0.05 0.00 -1.65 0.00 0.00 28.75 27.06 2krk h GLU 49 CO -0.09 0.81 0.38 0.28 0.05 0.00 0.00 179.01 180.44 2krk h VAL 50 N 0.00 1.02 -0.78 -1.06 2.07 -1.18 0.46 116.25 116.79 2krk h VAL 50 Ca -0.13 -0.25 0.04 0.00 0.82 0.00 0.00 66.70 67.18 2krk h VAL 50 Cb 1.88 0.23 -0.05 0.00 -1.52 0.00 0.00 31.29 31.84 2krk h VAL 50 CO 0.11 0.13 0.51 0.50 0.02 0.00 0.00 177.57 178.85 2krk h LYS 51 N 0.73 0.90 -0.78 1.57 3.11 -1.20 -2.13 116.57 118.76 2krk h LYS 51 Ca 0.28 -0.05 -0.05 0.00 -2.81 0.00 0.00 60.65 58.02 2krk h LYS 51 Cb 0.11 -0.20 -0.03 0.00 -1.00 0.00 0.00 32.23 31.10 2krk h LYS 51 CO -0.15 0.59 0.31 0.78 -2.81 0.00 0.00 179.45 178.17 2krk h GLY 52 N 0.92 1.26 0.84 5.01 0.00 -1.03 -2.77 103.07 107.31 2krk h GLY 52 Ca 0.32 -0.69 0.02 0.00 0.00 0.00 0.00 47.33 46.98 2krk h GLY 52 CO -0.10 0.65 0.05 -2.08 0.00 0.00 0.00 176.54 175.06 2krk h VAL 53 N 1.14 0.94 -0.92 4.60 2.07 -0.31 0.86 116.25 124.62 2krk h VAL 53 Ca 0.26 -0.04 0.05 0.00 0.82 0.00 0.00 66.70 67.78 2krk h VAL 53 Cb 0.22 0.81 -0.06 0.00 -1.52 0.00 0.00 31.29 30.75 2krk h VAL 53 CO -0.02 0.02 0.60 0.00 0.02 0.00 0.00 177.57 178.19 2krk h THR 55 N 1.11 1.22 -0.45 0.00 2.02 -1.10 -1.85 112.91 113.87 2krk h THR 55 Ca 0.38 -0.66 0.04 0.00 0.77 0.00 0.00 66.41 66.94 2krk h THR 55 Cb 0.09 1.67 -0.04 0.00 -1.74 0.00 0.00 68.15 68.13 2krk h THR 55 CO -0.13 0.17 0.21 -0.33 0.37 0.00 0.00 175.52 175.81 2krk h GLU 56 N -0.28 0.41 -0.54 6.66 4.39 -0.56 -1.55 114.58 123.11 2krk h GLU 56 Ca -0.00 -0.02 0.07 0.00 0.34 0.00 0.00 59.36 59.75 2krk h GLU 56 Cb 0.28 -0.09 -0.06 0.00 -0.10 0.00 0.00 28.75 28.78 2krk h GLU 56 CO 0.00 0.27 0.21 0.00 -1.16 0.00 0.00 179.01 178.33 2krk h ALA 57 N 1.25 0.68 -0.80 3.43 0.00 -1.00 -0.19 119.26 122.62 2krk h ALA 57 Ca 0.20 0.06 0.03 0.00 0.00 0.00 0.00 54.91 55.20 2krk h ALA 57 Cb 0.13 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 17.89 2krk h ALA 57 CO -0.16 -0.18 0.52 0.78 0.00 0.00 0.00 179.25 180.21 2krk h GLY 58 N 0.40 1.16 0.98 0.00 0.00 -0.88 -1.41 103.07 103.32 2krk h GLY 58 Ca 0.26 -0.39 -0.01 0.00 0.00 0.00 0.00 47.33 47.18 2krk h GLY 58 CO -0.25 0.34 0.29 -0.33 0.00 0.00 0.00 176.54 176.60 2krk h MET 59 N 1.01 0.74 -0.42 4.80 2.07 -0.30 -1.17 114.93 121.67 2krk h MET 59 Ca 0.32 -0.09 -0.01 0.00 -2.07 0.00 0.00 59.70 57.85 2krk h MET 59 Cb -0.01 -0.15 -0.02 0.00 -1.87 0.00 0.00 31.60 29.55 2krk h MET 59 CO -0.11 0.57 0.22 1.88 1.07 0.00 0.00 176.91 180.55 2krk h TYR 60 N 0.71 0.58 -0.05 -0.22 0.05 -0.75 -0.89 116.97 116.40 2krk h TYR 60 Ca 0.19 -0.02 0.02 0.00 0.05 0.00 0.00 58.73 58.97 2krk h TYR 60 Cb 0.05 -0.18 -0.02 0.00 1.01 0.00 0.00 36.73 37.58 2krk h TYR 60 CO -0.02 0.46 -0.07 0.00 -1.05 0.00 0.00 178.16 177.48 2krk h ALA 61 N 1.07 -0.03 -0.00 3.88 0.00 -1.08 -1.75 119.26 121.34 2krk h ALA 61 Ca 0.15 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.08 2krk h ALA 61 Cb 0.08 0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.01 2krk h ALA 61 CO -0.02 -0.55 -0.01 -0.07 0.00 0.00 0.00 179.25 178.60 2krk h LEU 62 N -0.11 -0.04 -1.55 0.00 3.38 -1.01 0.42 115.31 116.42 2krk h LEU 62 Ca 0.05 0.01 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 2krk h LEU 62 Cb 0.17 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 2krk h LEU 62 CO -0.12 -0.02 -0.06 0.08 0.09 0.00 0.00 178.44 178.41 2krk h ARG 63 N -0.02 0.22 -0.54 1.13 0.11 -1.12 -0.26 114.38 113.89 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 0.03 -0.04 0.00 0.00 1.11 0.00 0.00 29.97 31.07 2krk h ARG 63 CO -0.01 0.29 0.00 0.39 0.10 0.00 0.00 179.97 180.74 2krk n GLU 64 N -4.35 2.42 -1.52 0.08 1.02 -0.66 -4.92 120.64 112.70 2krk n GLU 64 Ca -0.01 -1.79 -0.18 0.00 -0.02 0.00 0.00 57.16 55.16 2krk n GLU 64 Cb 0.21 -1.51 -0.08 0.00 -0.02 0.00 0.00 31.44 30.04 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 0.79 -1.45 -2.30 3.49 5.12 -0.11 -4.93 116.66 117.27 2krk n ARG 65 Ca 0.16 1.13 -0.42 0.00 -1.93 0.00 0.00 57.85 56.80 2krk n ARG 65 Cb 0.51 -5.49 -0.03 0.00 -1.16 0.00 0.00 32.46 26.29 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 -3.52 4.38 0.06 5.56 0.52 0.13 -4.94 118.95 121.14 2krk s ARG 66 Ca 0.00 1.92 -0.13 0.00 -0.52 0.00 0.00 55.73 56.99 2krk s ARG 66 Cb 0.00 -3.30 -0.28 0.00 0.52 0.00 0.00 34.95 31.89 2krk s ARG 66 CO 0.00 -0.34 1.12 0.28 0.02 0.00 0.00 175.30 176.38 2krk h VAL 67 N 4.38 1.30 -3.20 3.52 2.07 -1.92 -3.41 116.25 118.99 2krk h VAL 67 Ca -0.42 -2.51 -0.67 0.00 0.82 0.00 0.00 66.70 63.92 2krk h VAL 67 Cb 1.21 2.70 -0.32 0.00 -1.52 0.00 0.00 31.29 33.36 2krk h VAL 67 CO 0.84 0.76 -0.83 -1.38 0.02 0.00 0.00 177.57 176.98 2krk s HIS 68 N -2.97 2.77 0.18 1.57 0.00 -1.26 -4.65 115.29 110.93 2krk s HIS 68 Ca -0.09 -1.29 -0.31 0.00 -3.00 0.00 0.00 55.06 50.37 2krk s HIS 68 Cb 0.06 -1.90 -0.09 0.00 -4.00 0.00 0.00 32.58 26.65 2krk s HIS 68 CO 0.93 -0.62 1.44 0.08 -1.00 0.00 0.00 174.74 175.57 2krk s VAL 69 N 1.02 2.90 0.60 -5.38 1.01 0.25 -4.77 120.40 116.02 2krk s VAL 69 Ca -0.02 0.69 0.07 0.00 0.00 0.00 0.00 61.98 62.73 2krk s VAL 69 Cb -0.15 -3.44 0.09 0.00 0.00 0.00 0.00 36.38 32.89 2krk s VAL 69 CO -0.05 0.08 0.82 0.42 0.00 0.00 0.00 175.10 176.37 2krk s THR 70 N 0.64 2.18 0.28 3.92 -4.23 -1.26 -1.19 115.64 115.99 2krk s THR 70 Ca 0.63 -0.92 0.17 0.00 -1.18 0.00 0.00 61.69 60.40 2krk s THR 70 Cb -0.40 -2.26 0.12 0.00 1.34 0.00 0.00 72.50 71.29 2krk s THR 70 CO 0.36 0.00 1.79 -0.61 -0.54 0.00 0.00 174.62 175.62 2krk h GLN 71 N 0.05 0.00 -0.44 3.99 4.15 -1.95 -3.14 115.11 117.77 2krk h GLN 71 Ca -0.32 0.00 0.05 0.00 0.77 0.00 0.00 58.65 59.16 2krk h GLN 71 Cb 1.28 0.00 -0.05 0.00 0.21 0.00 0.00 27.48 28.93 2krk h GLN 71 CO 0.41 0.37 0.17 0.93 -1.93 0.00 0.00 178.83 178.78 2krk h GLU 72 N 0.00 0.34 -0.69 1.69 4.39 -1.99 -2.01 114.58 116.32 2krk h GLU 72 Ca -0.00 -0.02 0.06 0.00 0.34 0.00 0.00 59.36 59.73 2krk h GLU 72 Cb 0.77 -0.08 -0.05 0.00 -0.10 0.00 0.00 28.75 29.29 2krk h GLU 72 CO 0.05 0.22 0.39 -0.44 -1.16 0.00 0.00 179.01 178.07 2krk h ASP 73 N 0.35 0.59 0.09 1.42 3.32 -1.91 -0.11 116.42 120.17 2krk h ASP 73 Ca 0.20 0.03 -0.00 0.00 0.02 0.00 0.00 57.03 57.27 2krk h ASP 73 Cb 0.18 -0.09 0.00 0.00 0.22 0.00 0.00 39.33 39.64 2krk h ASP 73 CO -0.19 0.38 -0.05 -0.26 -1.72 0.00 0.00 179.24 177.40 2krk h PHE 74 N 0.72 -0.12 -0.12 4.55 -1.00 -1.52 -1.12 116.94 118.33 2krk h PHE 74 Ca 0.30 -0.00 -0.09 0.00 2.81 0.00 0.00 57.97 60.99 2krk h PHE 74 Cb 0.17 0.04 -0.01 0.00 3.61 0.00 0.00 35.95 39.76 2krk h PHE 74 CO -0.07 0.15 -0.35 1.05 -1.61 0.00 0.00 178.31 177.48 2krk h GLU 75 N -0.38 0.23 -0.55 1.51 4.11 -1.25 -0.26 114.58 117.99 2krk h GLU 75 Ca -0.01 -0.10 -0.01 0.00 0.07 0.00 0.00 59.36 59.31 2krk h GLU 75 Cb 0.32 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.54 2krk h GLU 75 CO 0.02 0.56 0.29 0.52 0.07 0.00 0.00 179.01 180.47 2krk h MET 76 N 0.20 0.78 0.09 1.06 2.86 -0.99 -1.85 114.93 117.08 2krk h MET 76 Ca 0.02 -0.10 -0.00 0.00 -2.06 0.00 0.00 59.70 57.57 2krk h MET 76 Cb 0.71 -0.15 -0.00 0.00 0.06 0.00 0.00 31.60 32.22 2krk h MET 76 CO 0.05 0.61 -0.06 0.00 1.06 0.00 0.00 176.91 178.58 2krk h ALA 77 N 1.13 -0.14 -0.80 6.32 0.00 -0.48 -1.95 119.26 123.33 2krk h ALA 77 Ca 0.19 -0.02 0.11 0.00 0.00 0.00 0.00 54.91 55.18 2krk h ALA 77 Cb 0.07 0.07 -0.08 0.00 0.00 0.00 0.00 17.79 17.85 2krk h ALA 77 CO -0.03 -0.58 0.43 0.28 0.00 0.00 0.00 179.25 179.35 2krk h VAL 78 N -0.15 0.85 -0.32 0.00 2.07 -1.00 0.12 116.25 117.82 2krk h VAL 78 Ca -0.01 -0.24 0.03 0.00 0.82 0.00 0.00 66.70 67.30 2krk h VAL 78 Cb 0.13 0.09 -0.03 0.00 -1.52 0.00 0.00 31.29 29.96 2krk h VAL 78 CO 0.00 0.13 0.13 0.00 0.02 0.00 0.00 177.57 177.86 2krk h ALA 79 N 1.47 0.38 0.00 1.67 0.00 -1.09 0.14 119.26 121.82 2krk h ALA 79 Ca 0.40 0.02 -0.10 0.00 0.00 0.00 0.00 54.91 55.24 2krk h ALA 79 Cb 0.43 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 2krk h ALA 79 CO -0.28 -0.25 -0.45 -0.22 0.00 0.00 0.00 179.25 178.04 2krk h LYS 80 N 0.29 0.00 0.00 0.00 3.64 -0.53 0.32 116.57 120.29 2krk h LYS 80 Ca 0.14 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.52 2krk h LYS 80 Cb 0.08 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 31.90 2krk h LYS 80 CO -0.12 0.45 -0.01 0.28 -2.27 0.00 0.00 179.45 177.79 2krk h VAL 81 N 0.00 1.00 0.00 2.00 2.07 -0.47 -3.36 116.25 117.49 2krk h VAL 81 Ca -0.00 -1.75 0.00 0.00 0.82 0.00 0.00 66.70 65.77 2krk h VAL 81 Cb 0.86 1.89 0.00 0.00 -1.52 0.00 0.00 31.29 32.52 2krk h VAL 81 CO 0.06 0.34 -0.17 0.23 0.02 0.00 0.00 177.57 178.05 2krk n MET 82 N -4.68 0.23 -3.18 1.57 2.81 0.44 -4.94 117.12 109.37 2krk n MET 82 Ca -0.06 0.15 -0.23 0.00 -1.81 0.00 0.00 57.70 55.76 2krk n MET 82 Cb 0.27 -1.73 0.03 0.00 -0.71 0.00 0.00 33.22 31.07 2krk n MET 82 CO 0.00 0.00 0.00 1.04 1.51 0.00 0.00 175.97 178.52 2krk n GLN 83 N -2.12 -4.73 -4.18 0.03 6.02 0.11 -4.97 117.38 107.54 2krk n GLN 83 Ca 0.05 0.78 -0.32 0.00 -0.01 0.00 0.00 57.00 57.50 2krk n GLN 83 Cb 0.42 -5.62 -0.08 0.00 1.02 0.00 0.00 30.24 25.98 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 -5.86 2.87 0.43 -1.09 -0.14 -1.23 -5.05 119.74 109.67 2krk s LYS 84 Ca 0.36 -0.60 0.07 0.00 -1.36 0.00 0.00 55.97 54.44 2krk s LYS 84 Cb -0.17 -2.73 -0.04 0.00 -1.68 0.00 0.00 37.83 33.21 2krk s LYS 84 CO 0.44 0.62 0.22 -0.51 -0.76 0.00 0.00 175.35 175.36 2krk s ASP 85 N -1.79 4.52 0.00 2.83 1.11 -1.26 -4.85 116.67 117.23 2krk s ASP 85 Ca 0.22 -1.06 0.00 0.00 0.18 0.00 0.00 52.55 51.89 2krk s ASP 85 Cb -0.12 -0.40 0.00 0.00 1.07 0.00 0.00 42.92 43.47 2krk s ASP 85 CO 0.14 -0.61 0.00 -1.20 1.18 0.00 0.00 175.17 174.68