#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 1.44 -0.72 3.03 0.00 -1.26 -4.99 107.32 104.82 2krk s GLY 2 Ca 0.00 -0.37 -0.25 0.00 0.00 0.00 0.00 44.72 44.10 2krk s GLY 2 CO 0.00 2.26 1.14 -2.38 0.00 0.00 0.00 173.10 174.12 2krk s HIS 3 N 3.97 2.49 -0.34 1.90 0.00 -1.26 -4.99 115.29 117.07 2krk s HIS 3 Ca 0.44 -0.34 -0.07 0.00 -3.00 0.00 0.00 55.06 52.09 2krk s HIS 3 Cb -0.10 -4.47 0.03 0.00 -4.00 0.00 0.00 32.58 24.04 2krk s HIS 3 CO 0.24 -1.86 0.12 -1.01 -1.00 0.00 0.00 174.74 171.22 2krk s HIS 4 N 4.87 3.23 -0.05 0.38 4.02 -1.26 -5.09 115.29 121.38 2krk s HIS 4 Ca 0.29 -1.26 -0.20 0.00 1.02 0.00 0.00 55.06 54.92 2krk s HIS 4 Cb -0.12 -2.30 -0.05 0.00 -1.02 0.00 0.00 32.58 29.09 2krk s HIS 4 CO 0.11 -0.69 0.55 -1.01 1.02 0.00 0.00 174.74 174.73 2krk s HIS 5 N 1.45 3.61 0.57 1.40 0.09 -1.26 -5.06 115.29 116.09 2krk s HIS 5 Ca -0.00 1.08 -0.17 0.00 -0.00 0.00 0.00 55.06 55.97 2krk s HIS 5 Cb -0.19 -2.59 -0.05 0.00 -0.00 0.00 0.00 32.58 29.76 2krk s HIS 5 CO 0.03 0.28 1.05 -1.01 -0.00 0.00 0.00 174.74 175.09 2krk s HIS 6 N 0.16 3.00 0.00 1.40 4.02 -1.26 -3.13 115.29 119.48 2krk s HIS 6 Ca 0.29 1.52 0.00 0.00 1.02 0.00 0.00 55.06 57.90 2krk s HIS 6 Cb -0.17 -3.02 0.00 0.00 -1.02 0.00 0.00 32.58 28.38 2krk s HIS 6 CO 0.14 -1.04 0.00 0.72 1.02 0.00 0.00 174.74 175.58 2krk n HIS 7 N -1.80 0.00 -0.19 1.40 -0.00 -1.26 -4.79 115.22 108.58 2krk n HIS 7 Ca 0.09 0.00 0.09 0.00 -0.00 0.00 0.00 57.72 57.90 2krk n HIS 7 Cb 0.53 -1.14 0.23 0.00 -0.00 0.00 0.00 29.99 29.61 2krk n HIS 7 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2krk n HIS 8 N -2.13 0.69 0.00 4.41 -0.00 -1.18 -4.92 115.22 112.09 2krk n HIS 8 Ca 0.00 -0.45 0.00 0.00 0.46 0.00 0.00 57.72 57.73 2krk n HIS 8 Cb 0.13 -0.01 0.00 0.00 -0.12 0.00 0.00 29.99 29.99 2krk n HIS 8 CO 0.00 0.00 0.00 0.45 0.46 0.00 0.00 176.34 177.25 2krk n SER 9 N 1.15 0.00 -4.01 0.26 2.88 -1.26 -5.04 113.62 107.60 2krk n SER 9 Ca 0.18 0.00 -0.31 0.00 -1.33 0.00 0.00 58.87 57.41 2krk n SER 9 Cb 0.53 0.00 -0.15 0.00 -0.75 0.00 0.00 64.21 63.84 2krk n SER 9 CO 0.00 0.00 0.00 -2.28 -1.23 0.00 0.00 175.04 171.53 2krk s HIS 10 N 0.09 2.97 0.37 0.66 2.46 -1.26 -5.03 115.29 115.54 2krk s HIS 10 Ca 0.00 -2.18 -0.25 0.00 0.47 0.00 0.00 55.06 53.10 2krk s HIS 10 Cb 0.00 -1.90 -0.09 0.00 -0.13 0.00 0.00 32.58 30.46 2krk s HIS 10 CO 0.00 -0.85 1.05 -1.25 -2.47 0.00 0.00 174.74 171.22 2krk s PRO 11 N 1.20 4.30 1.15 2.88 0.04 -1.26 -4.76 135.00 138.55 2krk s PRO 11 Ca -0.05 1.56 -0.18 0.00 0.04 0.00 0.00 61.00 62.36 2krk s PRO 11 Cb -0.19 -2.70 0.26 0.00 0.04 0.00 0.00 34.50 31.91 2krk s PRO 11 CO -0.06 -0.03 1.13 0.54 0.04 0.00 0.00 177.00 178.61 2krk s ASN 12 N -1.43 1.41 0.22 6.66 2.20 -1.26 -4.64 114.94 118.10 2krk s ASN 12 Ca 0.54 0.69 -0.08 0.00 -0.94 0.00 0.00 52.86 53.07 2krk s ASN 12 Cb -0.24 -0.99 0.27 0.00 -2.00 0.00 0.00 41.25 38.29 2krk s ASN 12 CO 0.30 -3.83 1.82 -0.08 -2.94 0.00 0.00 177.10 172.37 2krk h GLU 13 N -2.38 0.73 -0.12 3.55 4.81 -1.98 -0.12 114.58 119.07 2krk h GLU 13 Ca -0.46 -0.04 -0.15 0.00 -0.13 0.00 0.00 59.36 58.57 2krk h GLU 13 Cb 1.30 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 30.50 2krk h GLU 13 CO 0.39 0.48 -0.57 1.49 -0.73 0.00 0.00 179.01 180.07 2krk h GLU 14 N 0.75 0.39 -0.54 1.92 4.57 -1.99 -2.54 114.58 117.14 2krk h GLU 14 Ca 0.32 -0.25 -0.10 0.00 -1.18 0.00 0.00 59.36 58.15 2krk h GLU 14 Cb 0.19 0.03 -0.02 0.00 -0.16 0.00 0.00 28.75 28.79 2krk h GLU 14 CO -0.18 0.85 -0.04 0.00 -1.18 0.00 0.00 179.01 178.45 2krk h ALA 15 N 1.10 0.91 -0.15 2.92 0.00 -1.61 0.35 119.26 122.79 2krk h ALA 15 Ca 0.00 -0.31 -0.13 0.00 0.00 0.00 0.00 54.91 54.47 2krk h ALA 15 Cb 1.08 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 2krk h ALA 15 CO 0.10 0.64 -0.47 0.07 0.00 0.00 0.00 179.25 179.58 2krk h ARG 16 N 0.87 0.37 -0.50 0.00 0.11 -1.07 -3.09 114.38 111.07 2krk h ARG 16 Ca 0.15 -0.21 -0.12 0.00 0.10 0.00 0.00 59.98 59.90 2krk h ARG 16 Cb 0.57 0.01 -0.02 0.00 1.11 0.00 0.00 29.97 31.64 2krk h ARG 16 CO 0.03 0.77 -0.17 1.25 0.10 0.00 0.00 179.97 181.96 2krk h LEU 17 N 0.30 1.01 -1.97 0.08 5.85 -1.00 -3.15 115.31 116.42 2krk h LEU 17 Ca 0.02 -0.36 0.11 0.00 0.84 0.00 0.00 57.88 58.49 2krk h LEU 17 Cb 0.95 -0.28 -0.02 0.00 0.37 0.00 0.00 40.66 41.69 2krk h LEU 17 CO 0.08 1.15 0.29 -0.78 -0.34 0.00 0.00 178.44 178.84 2krk h ASP 18 N 0.87 0.03 -0.15 1.25 3.58 -0.22 0.53 116.42 122.30 2krk h ASP 18 Ca 0.12 0.00 -0.04 0.00 0.42 0.00 0.00 57.03 57.54 2krk h ASP 18 Cb 0.74 -0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.78 2krk h ASP 18 CO 0.06 0.02 -0.05 0.40 -2.88 0.00 0.00 179.24 176.78 2krk h ILE 19 N 0.03 1.30 -0.91 2.25 2.04 -1.58 -2.77 117.51 117.87 2krk h ILE 19 Ca 0.19 -1.04 0.07 0.00 1.00 0.00 0.00 64.86 65.07 2krk h ILE 19 Cb 0.73 1.68 -0.06 0.00 -0.74 0.00 0.00 36.82 38.43 2krk h ILE 19 CO -0.01 0.31 0.57 -0.07 0.00 0.00 0.00 178.15 178.95 2krk h LEU 20 N -0.02 0.90 -0.00 1.44 3.38 -1.01 -2.07 115.31 117.93 2krk h LEU 20 Ca 0.04 0.02 0.03 0.00 0.09 0.00 0.00 57.88 58.05 2krk h LEU 20 Cb 0.50 -0.17 -0.05 0.00 0.09 0.00 0.00 40.66 41.02 2krk h LEU 20 CO 0.02 0.57 -0.35 0.11 0.09 0.00 0.00 178.44 178.88 2krk h LYS 21 N 1.03 -0.48 0.19 1.13 1.57 -1.11 -1.10 116.57 117.80 2krk h LYS 21 Ca 0.40 0.03 0.01 0.00 -1.87 0.00 0.00 60.65 59.22 2krk h LYS 21 Cb 0.18 0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.58 2krk h LYS 21 CO -0.18 -0.32 -0.21 0.82 -0.57 0.00 0.00 179.45 178.99 2krk h ILE 22 N -0.50 0.53 0.00 1.86 2.04 -1.15 -2.65 117.51 117.64 2krk h ILE 22 Ca 0.06 0.00 -0.05 0.00 1.00 0.00 0.00 64.86 65.87 2krk h ILE 22 Cb 0.59 0.53 -0.01 0.00 -0.74 0.00 0.00 36.82 37.19 2krk h ILE 22 CO -0.28 0.00 -0.21 0.45 0.00 0.00 0.00 178.15 178.10 2krk h HIS 23 N -0.45 0.00 0.00 1.37 3.86 -1.35 -2.06 115.15 116.53 2krk h HIS 23 Ca 0.01 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.22 2krk h HIS 23 Cb 0.43 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.90 2krk h HIS 23 CO -0.17 0.21 0.00 -1.13 0.86 0.00 0.00 177.93 177.71 2krk n SER 24 N -3.97 0.44 0.28 2.45 3.41 -0.42 -3.56 113.62 112.25 2krk n SER 24 Ca -0.02 0.55 0.13 0.00 -0.26 0.00 0.00 58.87 59.28 2krk n SER 24 Cb 0.30 -0.67 0.81 0.00 -0.26 0.00 0.00 64.21 64.39 2krk n SER 24 CO 0.00 0.00 0.00 0.03 -0.16 0.00 0.00 175.04 174.91 2krk h ARG 25 N 0.00 0.00 -0.01 4.33 2.47 -1.06 -1.18 114.38 118.93 2krk h ARG 25 Ca 0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 2krk h ARG 25 Cb 0.57 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.89 2krk h ARG 25 CO 0.00 0.06 -0.38 1.63 0.56 0.00 0.00 179.97 181.85 2krk n LYS 26 N -3.78 0.53 -5.11 0.04 5.02 -1.23 -4.89 118.16 108.74 2krk n LYS 26 Ca -0.02 -0.32 -0.31 0.00 -2.02 0.00 0.00 58.31 55.63 2krk n LYS 26 Cb 0.16 -1.49 -0.15 0.00 -0.02 0.00 0.00 35.03 33.53 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 -2.69 2.06 -0.37 1.97 -1.94 -0.45 -5.09 119.30 112.80 2krk s MET 27 Ca 0.19 -0.96 -0.29 0.00 -1.71 0.00 0.00 55.69 52.92 2krk s MET 27 Cb 0.18 -2.07 -0.00 0.00 2.01 0.00 0.00 34.83 34.95 2krk s MET 27 CO 0.60 0.55 1.52 -0.80 -0.01 0.00 0.00 175.02 176.88 2krk s ASN 28 N -0.86 6.25 0.41 3.03 0.01 -1.26 -4.91 114.94 117.60 2krk s ASN 28 Ca 0.11 1.04 -0.13 0.00 -0.71 0.00 0.00 52.86 53.18 2krk s ASN 28 Cb -0.10 -2.54 -0.07 0.00 0.41 0.00 0.00 41.25 38.95 2krk s ASN 28 CO 0.00 -1.47 0.81 -0.76 -1.51 0.00 0.00 177.10 174.17 2krk s LEU 29 N 5.72 3.84 0.85 0.60 1.43 -1.26 0.01 118.68 129.87 2krk s LEU 29 Ca 0.67 1.25 -0.13 0.00 -1.03 0.00 0.00 54.13 54.89 2krk s LEU 29 Cb -0.17 -4.13 0.11 0.00 0.03 0.00 0.00 46.19 42.03 2krk s LEU 29 CO 0.32 -0.40 1.22 0.28 0.23 0.00 0.00 176.35 178.00 2krk s THR 30 N -2.34 2.00 -0.15 5.49 -1.32 -0.80 -4.77 115.64 113.75 2krk s THR 30 Ca 0.53 -0.00 -0.29 0.00 -1.21 0.00 0.00 61.69 60.72 2krk s THR 30 Cb -0.10 -3.00 -0.04 0.00 -1.51 0.00 0.00 72.50 67.85 2krk s THR 30 CO 0.28 0.00 1.70 -0.13 -2.21 0.00 0.00 174.62 174.26 2krk s ARG 31 N -5.67 3.88 -1.04 7.08 0.52 -1.26 -2.81 118.95 119.66 2krk s ARG 31 Ca 0.65 1.92 0.00 0.00 -0.52 0.00 0.00 55.73 57.78 2krk s ARG 31 Cb -0.09 -4.06 0.00 0.00 0.52 0.00 0.00 34.95 31.32 2krk s ARG 31 CO 0.50 -1.20 0.00 0.41 0.02 0.00 0.00 175.30 175.03 2krk n GLY 32 N 4.58 0.62 3.68 -3.53 0.00 -1.26 -4.94 105.19 104.33 2krk n GLY 32 Ca 0.19 -0.49 -0.45 0.00 0.00 0.00 0.00 46.02 45.27 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 -3.30 0.55 -2.67 -0.61 3.06 -1.12 -4.90 119.36 110.37 2krk n ILE 33 Ca -0.12 -0.10 -0.42 0.00 -2.50 0.00 0.00 62.75 59.62 2krk n ILE 33 Cb 0.47 -2.01 -0.03 0.00 0.54 0.00 0.00 39.64 38.60 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 3.71 6.46 0.27 9.51 3.84 -1.26 -4.83 114.94 132.64 2krk s ASN 34 Ca 0.89 -1.43 0.09 0.00 0.21 0.00 0.00 52.86 52.62 2krk s ASN 34 Cb -0.59 -2.52 0.36 0.00 -0.55 0.00 0.00 41.25 37.96 2krk s ASN 34 CO 0.46 -1.44 1.62 -0.07 -2.79 0.00 0.00 177.10 174.87 2krk h LEU 35 N 12.13 0.06 -1.02 3.21 3.38 -2.01 -3.18 115.31 127.88 2krk h LEU 35 Ca 0.09 -0.03 -0.07 0.00 0.09 0.00 0.00 57.88 57.96 2krk h LEU 35 Cb 1.02 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.74 2krk h LEU 35 CO 1.31 0.64 -0.03 -0.09 0.09 0.00 0.00 178.44 180.36 2krk h ARG 36 N 0.04 0.67 -0.52 1.13 2.43 -1.95 -0.38 114.38 115.78 2krk h ARG 36 Ca -0.01 -0.18 -0.01 0.00 -0.81 0.00 0.00 59.98 58.98 2krk h ARG 36 Cb 1.07 -0.08 -0.03 0.00 -0.42 0.00 0.00 29.97 30.51 2krk h ARG 36 CO 0.08 0.71 0.30 -0.22 -1.51 0.00 0.00 179.97 179.33 2krk h LYS 37 N 0.63 0.71 -0.19 0.20 3.11 -1.96 -0.01 116.57 119.05 2krk h LYS 37 Ca 0.12 -0.06 -0.07 0.00 -2.81 0.00 0.00 60.65 57.83 2krk h LYS 37 Cb 0.44 -0.15 -0.00 0.00 -1.00 0.00 0.00 32.23 31.52 2krk h LYS 37 CO 0.02 0.51 -0.15 0.82 -2.81 0.00 0.00 179.45 177.84 2krk h ILE 38 N 0.72 1.33 -0.95 2.00 1.08 -1.36 -3.16 117.51 117.17 2krk h ILE 38 Ca 0.19 -1.28 0.10 0.00 -0.39 0.00 0.00 64.86 63.47 2krk h ILE 38 Cb -0.01 1.75 -0.07 0.00 -3.07 0.00 0.00 36.82 35.42 2krk h ILE 38 CO -0.03 0.39 0.61 0.00 -0.69 0.00 0.00 178.15 178.42 2krk h ALA 39 N 0.65 1.56 0.00 1.87 0.00 -0.47 -0.26 119.26 122.61 2krk h ALA 39 Ca 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 2krk h ALA 39 Cb 0.67 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.23 2krk h ALA 39 CO 0.04 0.25 -0.02 0.93 0.00 0.00 0.00 179.25 180.45 2krk h GLU 40 N 0.98 0.00 0.00 0.00 5.08 -0.99 -0.81 114.58 118.84 2krk h GLU 40 Ca 0.44 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.80 2krk h GLU 40 Cb 0.38 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.63 2krk h GLU 40 CO -0.20 0.02 0.00 1.28 -1.00 0.00 0.00 179.01 179.11 2krk n LEU 41 N -4.29 0.00 -4.27 1.33 4.77 -0.11 -4.36 117.00 110.08 2krk n LEU 41 Ca -0.03 0.22 -0.44 0.00 -0.03 0.00 0.00 56.01 55.73 2krk n LEU 41 Cb 0.11 -0.22 -0.03 0.00 -2.33 0.00 0.00 43.42 40.94 2krk n LEU 41 CO 0.32 -0.04 0.43 -0.04 -1.33 0.00 0.00 177.39 176.73 2krk s MET 42 N -2.44 3.52 0.35 3.23 -1.94 -0.31 -4.91 119.30 116.81 2krk s MET 42 Ca 0.28 -2.73 0.19 0.00 -1.71 0.00 0.00 55.69 51.72 2krk s MET 42 Cb 0.17 -4.29 0.31 0.00 2.01 0.00 0.00 34.83 33.03 2krk s MET 42 CO 0.37 -1.26 1.56 -1.00 -0.01 0.00 0.00 175.02 174.68 2krk h PRO 43 N 7.22 0.00 -1.04 2.03 0.13 -1.82 -3.42 132.00 135.09 2krk h PRO 43 Ca 0.11 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 65.15 2krk h PRO 43 Cb 0.97 0.00 -0.19 0.00 0.13 0.00 0.00 31.00 31.91 2krk h PRO 43 CO 0.81 0.33 -0.47 0.20 -0.23 0.00 0.00 178.00 178.64 2krk s GLY 44 N -4.37 -1.21 0.32 1.56 0.00 -1.26 -5.16 107.32 97.20 2krk s GLY 44 Ca 0.04 0.04 -0.09 0.00 0.00 0.00 0.00 44.72 44.71 2krk s GLY 44 CO 0.70 3.63 0.58 0.00 0.00 0.00 0.00 173.10 178.01 2krk n ALA 45 N 4.13 -1.13 -4.02 3.20 0.00 -1.26 -5.12 120.51 116.30 2krk n ALA 45 Ca 0.12 -1.13 -0.18 0.00 0.00 0.00 0.00 53.44 52.26 2krk n ALA 45 Cb 0.56 0.90 -0.05 0.00 0.00 0.00 0.00 19.45 20.86 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 -1.51 0.20 -0.31 0.00 3.41 -1.26 -4.87 113.62 109.29 2krk n SER 46 Ca -0.05 -2.56 0.18 0.00 -0.26 0.00 0.00 58.87 56.19 2krk n SER 46 Cb 0.49 1.00 0.45 0.00 -0.26 0.00 0.00 64.21 65.89 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 1.33 1.28 0.90 5.00 0.00 -1.98 -1.74 103.07 107.86 2krk h GLY 47 Ca -0.19 -0.25 -0.01 0.00 0.00 0.00 0.00 47.33 46.88 2krk h GLY 47 CO 0.29 -0.07 0.09 0.00 0.00 0.00 0.00 176.54 176.86 2krk h ALA 48 N 1.62 0.29 -0.46 3.60 0.00 -1.99 -0.07 119.26 122.25 2krk h ALA 48 Ca 0.55 -0.11 -0.04 0.00 0.00 0.00 0.00 54.91 55.31 2krk h ALA 48 Cb 1.20 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.89 2krk h ALA 48 CO -0.28 -0.13 0.14 0.93 0.00 0.00 0.00 179.25 179.92 2krk h GLU 49 N 0.21 0.72 -0.84 0.00 3.07 -1.75 -2.30 114.58 113.68 2krk h GLU 49 Ca 0.07 -0.16 0.01 0.00 -0.50 0.00 0.00 59.36 58.79 2krk h GLU 49 Cb 0.17 -0.10 -0.04 0.00 -0.84 0.00 0.00 28.75 27.93 2krk h GLU 49 CO -0.01 0.69 0.55 0.28 -1.40 0.00 0.00 179.01 179.13 2krk h VAL 50 N 0.61 1.21 -0.79 3.13 2.07 -1.23 -1.49 116.25 119.77 2krk h VAL 50 Ca 0.15 -0.39 -0.01 0.00 0.82 0.00 0.00 66.70 67.27 2krk h VAL 50 Cb 0.27 -0.02 -0.04 0.00 -1.52 0.00 0.00 31.29 29.98 2krk h VAL 50 CO -0.00 0.21 0.46 0.50 0.02 0.00 0.00 177.57 178.75 2krk h LYS 51 N 1.13 1.08 -0.06 1.57 3.64 -0.75 -1.66 116.57 121.52 2krk h LYS 51 Ca 0.31 -0.11 0.01 0.00 -1.27 0.00 0.00 60.65 59.60 2krk h LYS 51 Cb -0.12 -0.22 -0.01 0.00 -0.41 0.00 0.00 32.23 31.47 2krk h LYS 51 CO -0.07 0.77 -0.02 0.78 -2.27 0.00 0.00 179.45 178.64 2krk h GLY 52 N 1.08 0.04 0.38 5.01 0.00 -0.76 -1.12 103.07 107.69 2krk h GLY 52 Ca 0.28 0.03 0.08 0.00 0.00 0.00 0.00 47.33 47.72 2krk h GLY 52 CO -0.05 -0.03 0.12 -2.08 0.00 0.00 0.00 176.54 174.50 2krk h VAL 53 N -0.01 0.74 -0.80 4.60 2.07 -1.06 0.19 116.25 121.98 2krk h VAL 53 Ca 0.03 -0.09 -0.01 0.00 0.82 0.00 0.00 66.70 67.45 2krk h VAL 53 Cb 0.06 0.45 -0.04 0.00 -1.52 0.00 0.00 31.29 30.24 2krk h VAL 53 CO -0.07 0.05 0.46 0.00 0.02 0.00 0.00 177.57 178.03 2krk h THR 55 N 1.11 1.27 -0.16 0.00 2.02 -0.24 -2.70 112.91 114.21 2krk h THR 55 Ca 0.28 -1.04 0.04 0.00 0.77 0.00 0.00 66.41 66.47 2krk h THR 55 Cb -0.01 1.33 -0.05 0.00 -1.74 0.00 0.00 68.15 67.69 2krk h THR 55 CO -0.05 0.33 -0.12 -0.33 0.37 0.00 0.00 175.52 175.72 2krk h GLU 56 N 0.35 -0.13 -0.50 6.66 4.39 -0.71 -1.56 114.58 123.09 2krk h GLU 56 Ca 0.08 0.01 0.08 0.00 0.34 0.00 0.00 59.36 59.87 2krk h GLU 56 Cb 0.51 0.03 -0.06 0.00 -0.10 0.00 0.00 28.75 29.12 2krk h GLU 56 CO 0.02 -0.08 0.14 0.00 -1.16 0.00 0.00 179.01 177.93 2krk h ALA 57 N 0.98 0.58 -0.96 3.43 0.00 -1.38 -1.25 119.26 120.67 2krk h ALA 57 Ca 0.10 0.08 0.03 0.00 0.00 0.00 0.00 54.91 55.13 2krk h ALA 57 Cb 0.28 0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.10 2krk h ALA 57 CO -0.24 -0.26 0.63 0.78 0.00 0.00 0.00 179.25 180.15 2krk h GLY 58 N 0.29 1.38 0.98 0.00 0.00 -1.12 -2.07 103.07 102.54 2krk h GLY 58 Ca 0.24 -0.48 -0.03 0.00 0.00 0.00 0.00 47.33 47.07 2krk h GLY 58 CO -0.28 0.41 0.24 -0.33 0.00 0.00 0.00 176.54 176.58 2krk h MET 59 N 1.21 0.79 -0.24 4.80 2.07 -0.27 -2.28 114.93 121.02 2krk h MET 59 Ca 0.38 -0.13 -0.10 0.00 -2.07 0.00 0.00 59.70 57.78 2krk h MET 59 Cb -0.00 -0.14 -0.01 0.00 -1.87 0.00 0.00 31.60 29.58 2krk h MET 59 CO -0.11 0.67 -0.26 1.88 1.07 0.00 0.00 176.91 180.15 2krk h TYR 60 N 0.73 0.52 -0.16 -0.22 0.05 -0.85 -1.92 116.97 115.11 2krk h TYR 60 Ca 0.18 -0.11 -0.03 0.00 0.05 0.00 0.00 58.73 58.82 2krk h TYR 60 Cb 0.16 -0.13 -0.01 0.00 1.01 0.00 0.00 36.73 37.76 2krk h TYR 60 CO 0.00 0.69 -0.03 0.00 -1.05 0.00 0.00 178.16 177.77 2krk h ALA 61 N 1.31 0.22 -0.42 3.88 0.00 -1.29 -3.12 119.26 119.85 2krk h ALA 61 Ca 0.06 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.71 2krk h ALA 61 Cb 0.68 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 2krk h ALA 61 CO 0.05 -0.02 0.17 -0.07 0.00 0.00 0.00 179.25 179.38 2krk h LEU 62 N 0.02 0.58 -1.50 0.00 3.38 -1.23 0.12 115.31 116.68 2krk h LEU 62 Ca 0.04 -0.16 0.00 0.00 0.09 0.00 0.00 57.88 57.85 2krk h LEU 62 Cb 0.46 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 41.06 2krk h LEU 62 CO 0.02 0.58 0.00 0.08 0.09 0.00 0.00 178.44 179.21 2krk h ARG 63 N 0.54 0.00 -0.33 1.13 0.11 -1.44 -0.43 114.38 113.96 2krk h ARG 63 Ca 0.14 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.22 2krk h ARG 63 Cb 0.18 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.26 2krk h ARG 63 CO -0.01 0.00 0.00 0.39 0.10 0.00 0.00 179.97 180.45 2krk n GLU 64 N -2.86 2.45 -1.97 0.08 1.02 -1.03 -4.96 120.64 113.38 2krk n GLU 64 Ca 0.00 -2.18 -0.20 0.00 -0.02 0.00 0.00 57.16 54.77 2krk n GLU 64 Cb 0.24 -1.50 -0.05 0.00 -0.02 0.00 0.00 31.44 30.11 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 1.42 -1.58 -2.72 3.49 3.00 -0.17 -4.96 116.66 115.13 2krk n ARG 65 Ca 0.19 1.07 -0.39 0.00 -0.01 0.00 0.00 57.85 58.71 2krk n ARG 65 Cb 0.59 -5.58 -0.06 0.00 0.00 0.00 0.00 32.46 27.42 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 -4.32 4.71 0.25 5.56 0.52 -0.04 -4.97 118.95 120.65 2krk s ARG 66 Ca 0.00 1.47 0.18 0.00 -0.52 0.00 0.00 55.73 56.86 2krk s ARG 66 Cb 0.00 -3.07 0.06 0.00 0.52 0.00 0.00 34.95 32.46 2krk s ARG 66 CO 0.00 0.37 1.27 0.28 0.02 0.00 0.00 175.30 177.24 2krk h VAL 67 N 2.91 0.49 -3.91 3.52 2.07 -1.93 -3.41 116.25 116.00 2krk h VAL 67 Ca -0.46 -1.77 -0.37 0.00 0.82 0.00 0.00 66.70 64.92 2krk h VAL 67 Cb 1.20 2.12 -0.29 0.00 -1.52 0.00 0.00 31.29 32.80 2krk h VAL 67 CO 0.67 0.28 -0.77 -1.38 0.02 0.00 0.00 177.57 176.39 2krk s HIS 68 N -3.06 0.68 0.40 1.57 0.00 -1.26 -4.53 115.29 109.09 2krk s HIS 68 Ca 0.02 -0.14 -0.23 0.00 -3.00 0.00 0.00 55.06 51.71 2krk s HIS 68 Cb 0.08 -0.46 -0.10 0.00 -4.00 0.00 0.00 32.58 28.10 2krk s HIS 68 CO 0.75 -0.04 0.99 0.08 -1.00 0.00 0.00 174.74 175.52 2krk s VAL 69 N -0.03 4.09 0.43 -5.38 1.01 0.10 -4.82 120.40 115.80 2krk s VAL 69 Ca 0.01 1.49 0.07 0.00 0.00 0.00 0.00 61.98 63.55 2krk s VAL 69 Cb -0.04 -3.72 -0.03 0.00 0.00 0.00 0.00 36.38 32.59 2krk s VAL 69 CO -0.00 -0.09 0.31 0.42 0.00 0.00 0.00 175.10 175.73 2krk s THR 70 N -1.86 2.44 0.33 3.92 -4.23 -1.26 -1.90 115.64 113.08 2krk s THR 70 Ca 0.58 -1.48 0.01 0.00 -1.18 0.00 0.00 61.69 59.62 2krk s THR 70 Cb -0.16 -2.92 0.26 0.00 1.34 0.00 0.00 72.50 71.02 2krk s THR 70 CO 0.21 0.00 1.99 -0.61 -0.54 0.00 0.00 174.62 175.67 2krk h GLN 71 N 1.15 0.90 -0.46 3.99 4.15 -1.98 -2.93 115.11 119.93 2krk h GLN 71 Ca -0.41 -0.06 0.07 0.00 0.77 0.00 0.00 58.65 59.02 2krk h GLN 71 Cb 1.26 -0.20 -0.06 0.00 0.21 0.00 0.00 27.48 28.69 2krk h GLN 71 CO 0.62 0.61 0.11 1.49 -1.93 0.00 0.00 178.83 179.73 2krk h GLU 72 N 0.93 0.25 -0.98 1.69 4.81 -1.99 -1.87 114.58 117.41 2krk h GLU 72 Ca 0.25 -0.01 0.07 0.00 -0.13 0.00 0.00 59.36 59.53 2krk h GLU 72 Cb -0.09 -0.06 -0.07 0.00 0.63 0.00 0.00 28.75 29.16 2krk h GLU 72 CO -0.05 0.16 0.63 -0.44 -0.73 0.00 0.00 179.01 178.58 2krk h ASP 73 N 0.25 0.99 0.09 1.04 3.32 -1.89 0.43 116.42 120.65 2krk h ASP 73 Ca 0.22 0.01 -0.00 0.00 0.02 0.00 0.00 57.03 57.28 2krk h ASP 73 Cb 0.27 -0.20 0.00 0.00 0.22 0.00 0.00 39.33 39.63 2krk h ASP 73 CO -0.27 0.62 -0.04 -0.26 -1.72 0.00 0.00 179.24 177.57 2krk h PHE 74 N 1.12 -0.11 -0.69 4.55 0.04 -1.48 -2.25 116.94 118.12 2krk h PHE 74 Ca 0.43 -0.00 -0.05 0.00 2.80 0.00 0.00 57.97 61.14 2krk h PHE 74 Cb 0.19 0.04 -0.03 0.00 2.20 0.00 0.00 35.95 38.35 2krk h PHE 74 CO -0.01 0.32 0.22 1.05 -0.60 0.00 0.00 178.31 179.29 2krk h GLU 75 N -0.58 1.05 -0.64 1.51 4.11 -1.11 0.49 114.58 119.41 2krk h GLU 75 Ca -0.01 -0.21 0.02 0.00 0.07 0.00 0.00 59.36 59.23 2krk h GLU 75 Cb 0.48 -0.16 -0.04 0.00 0.50 0.00 0.00 28.75 29.53 2krk h GLU 75 CO 0.02 0.89 0.41 0.52 0.07 0.00 0.00 179.01 180.92 2krk h MET 76 N 1.02 0.79 0.09 1.06 2.86 -0.99 -1.42 114.93 118.33 2krk h MET 76 Ca 0.23 -0.05 -0.00 0.00 -2.06 0.00 0.00 59.70 57.81 2krk h MET 76 Cb 0.27 -0.18 0.00 0.00 0.06 0.00 0.00 31.60 31.76 2krk h MET 76 CO -0.01 0.52 -0.04 0.00 1.06 0.00 0.00 176.91 178.44 2krk h ALA 77 N 1.26 -0.12 -0.30 6.32 0.00 -0.73 -2.62 119.26 123.08 2krk h ALA 77 Ca 0.25 -0.03 0.06 0.00 0.00 0.00 0.00 54.91 55.19 2krk h ALA 77 Cb -0.02 0.04 -0.06 0.00 0.00 0.00 0.00 17.79 17.76 2krk h ALA 77 CO -0.08 -0.56 -0.07 0.28 0.00 0.00 0.00 179.25 178.81 2krk h VAL 78 N -0.12 0.71 -0.68 0.00 2.07 -0.66 0.19 116.25 117.76 2krk h VAL 78 Ca -0.01 -0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.56 2krk h VAL 78 Cb 0.09 0.70 -0.05 0.00 -1.52 0.00 0.00 31.29 30.51 2krk h VAL 78 CO 0.02 0.00 0.39 0.00 0.02 0.00 0.00 177.57 178.00 2krk h ALA 79 N 1.30 0.91 -0.02 1.67 0.00 -1.23 0.64 119.26 122.52 2krk h ALA 79 Ca 0.14 0.01 -0.24 0.00 0.00 0.00 0.00 54.91 54.83 2krk h ALA 79 Cb 0.22 -0.15 0.01 0.00 0.00 0.00 0.00 17.79 17.87 2krk h ALA 79 CO -0.30 0.09 -0.94 -0.22 0.00 0.00 0.00 179.25 177.88 2krk h LYS 80 N 0.73 0.55 0.07 0.00 3.64 -1.04 -1.07 116.57 119.44 2krk h LYS 80 Ca 0.30 -0.56 -0.00 0.00 -1.27 0.00 0.00 60.65 59.12 2krk h LYS 80 Cb 0.15 0.15 0.00 0.00 -0.41 0.00 0.00 32.23 32.12 2krk h LYS 80 CO -0.17 1.18 -0.03 0.28 -2.27 0.00 0.00 179.45 178.44 2krk h VAL 81 N 0.32 1.23 -0.08 2.00 2.07 -0.42 -3.23 116.25 118.14 2krk h VAL 81 Ca -0.09 -1.40 -0.06 0.00 0.82 0.00 0.00 66.70 65.97 2krk h VAL 81 Cb 1.57 2.09 -0.01 0.00 -1.52 0.00 0.00 31.29 33.42 2krk h VAL 81 CO 0.17 0.33 -0.22 0.24 0.02 0.00 0.00 177.57 178.11 2krk h MET 82 N -0.77 0.14 -0.26 1.57 2.86 -1.01 -3.47 114.93 113.99 2krk h MET 82 Ca -0.01 -0.04 -0.08 0.00 -2.06 0.00 0.00 59.70 57.51 2krk h MET 82 Cb 0.61 -0.02 -0.03 0.00 0.06 0.00 0.00 31.60 32.23 2krk h MET 82 CO 0.02 0.36 -0.08 1.04 1.06 0.00 0.00 176.91 179.31 2krk n GLN 83 N -4.22 -0.28 -3.67 1.72 6.02 -0.41 -5.00 117.38 111.54 2krk n GLN 83 Ca -0.01 0.55 -0.36 0.00 -0.01 0.00 0.00 57.00 57.16 2krk n GLN 83 Cb 0.32 -4.22 -0.08 0.00 1.02 0.00 0.00 30.24 27.28 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 -2.71 3.01 0.06 -1.09 3.01 -1.19 -4.81 119.74 116.02 2krk s LYS 84 Ca 0.00 -3.03 0.00 0.00 -1.01 0.00 0.00 55.97 51.93 2krk s LYS 84 Cb 0.00 -3.86 0.00 0.00 -1.01 0.00 0.00 37.83 32.96 2krk s LYS 84 CO 0.00 -1.24 0.00 -3.47 0.51 0.00 0.00 175.35 171.15 2krk n ASP 85 N 2.71 0.44 0.00 2.83 2.03 -1.26 -4.87 116.55 118.43 2krk n ASP 85 Ca 0.17 0.09 0.00 0.00 0.52 0.00 0.00 54.79 55.57 2krk n ASP 85 Cb 0.37 -0.10 0.00 0.00 -0.72 0.00 0.00 41.12 40.67 2krk n ASP 85 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04