#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xk4 s LEU 2 N 0.00 4.20 0.83 4.03 1.02 -1.26 -5.04 118.68 122.46 1xk4 s LEU 2 Ca 0.00 2.37 -0.12 0.00 0.02 0.00 0.00 54.13 56.40 1xk4 s LEU 2 Cb 0.00 -4.01 0.09 0.00 0.02 0.00 0.00 46.19 42.29 1xk4 s LEU 2 CO 0.00 -0.69 1.17 0.42 0.02 0.00 0.00 176.35 177.27 1xk4 s THR 3 N -1.40 2.00 0.29 5.49 -4.23 -1.26 -4.80 115.64 111.73 1xk4 s THR 3 Ca 0.57 0.00 0.02 0.00 -1.18 0.00 0.00 61.69 61.10 1xk4 s THR 3 Cb -0.31 -2.95 0.11 0.00 1.34 0.00 0.00 72.50 70.69 1xk4 s THR 3 CO 0.39 0.00 1.78 -0.33 -0.54 0.00 0.00 174.62 175.93 1xk4 h GLU 4 N -1.15 0.59 -0.28 3.99 4.39 -1.99 -1.09 114.58 119.05 1xk4 h GLU 4 Ca -0.47 -0.17 -0.01 0.00 0.34 0.00 0.00 59.36 59.06 1xk4 h GLU 4 Cb 1.33 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 29.90 1xk4 h GLU 4 CO 0.65 0.68 0.15 1.25 -1.16 0.00 0.00 179.01 180.58 1xk4 h LEU 5 N 0.55 0.35 -0.67 1.33 6.46 -1.99 -1.04 115.31 120.30 1xk4 h LEU 5 Ca 0.10 -0.09 -0.02 0.00 -0.12 0.00 0.00 57.88 57.75 1xk4 h LEU 5 Cb 0.49 -0.09 -0.03 0.00 -0.73 0.00 0.00 40.66 40.30 1xk4 h LEU 5 CO 0.03 0.34 0.34 -0.33 -0.62 0.00 0.00 178.44 178.20 1xk4 h GLU 6 N 0.33 0.96 -0.47 1.25 5.08 -1.85 -2.02 114.58 117.86 1xk4 h GLU 6 Ca 0.10 -0.13 -0.03 0.00 -1.00 0.00 0.00 59.36 58.30 1xk4 h GLU 6 Cb 0.07 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.12 1xk4 h GLU 6 CO -0.02 0.75 0.18 0.87 -1.00 0.00 0.00 179.01 179.79 1xk4 h LYS 7 N 0.93 0.68 -0.52 2.33 1.57 -1.14 -1.39 116.57 119.03 1xk4 h LYS 7 Ca 0.23 -0.10 -0.03 0.00 -1.87 0.00 0.00 60.65 58.88 1xk4 h LYS 7 Cb 0.09 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.25 1xk4 h LYS 7 CO -0.03 0.57 0.19 0.00 -0.57 0.00 0.00 179.45 179.61 1xk4 h ALA 8 N 1.53 0.68 -0.26 3.86 0.00 -0.72 -1.04 119.26 123.31 1xk4 h ALA 8 Ca 0.16 -0.17 0.02 0.00 0.00 0.00 0.00 54.91 54.92 1xk4 h ALA 8 Cb 0.15 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 1xk4 h ALA 8 CO -0.01 0.31 0.13 -0.07 0.00 0.00 0.00 179.25 179.61 1xk4 h LEU 9 N 0.71 0.20 -1.58 0.00 3.38 -1.09 -2.21 115.31 114.72 1xk4 h LEU 9 Ca 0.17 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.11 1xk4 h LEU 9 Cb 0.23 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 1xk4 h LEU 9 CO -0.01 0.15 -0.21 0.78 0.09 0.00 0.00 178.44 179.24 1xk4 h ASN 10 N 0.28 0.00 0.51 -0.43 2.35 -1.12 -2.25 115.58 114.93 1xk4 h ASN 10 Ca 0.11 0.00 -0.14 0.00 -0.55 0.00 0.00 56.30 55.71 1xk4 h ASN 10 Cb 0.03 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.38 1xk4 h ASN 10 CO -0.07 0.21 -0.64 -1.28 -1.65 0.00 0.00 177.43 174.00 1xk4 h SER 11 N 0.00 0.14 -1.00 5.81 0.87 -0.82 -2.38 113.55 116.16 1xk4 h SER 11 Ca -0.00 -0.08 0.02 0.00 -1.23 0.00 0.00 61.79 60.49 1xk4 h SER 11 Cb 0.38 -0.04 -0.05 0.00 -0.44 0.00 0.00 62.40 62.25 1xk4 h SER 11 CO 0.03 0.74 0.66 0.40 -0.53 0.00 0.00 176.83 178.13 1xk4 h ILE 12 N 0.09 1.24 -0.22 2.23 2.04 -0.80 0.12 117.51 122.21 1xk4 h ILE 12 Ca -0.01 -0.46 -0.01 0.00 1.00 0.00 0.00 64.86 65.39 1xk4 h ILE 12 Cb 1.15 -0.22 -0.01 0.00 -0.74 0.00 0.00 36.82 37.00 1xk4 h ILE 12 CO 0.09 0.24 0.12 0.40 0.00 0.00 0.00 178.15 179.00 1xk4 h ILE 13 N 1.34 1.12 -0.83 -0.67 2.04 -1.42 -2.21 117.51 116.88 1xk4 h ILE 13 Ca 0.38 -0.33 0.10 0.00 1.00 0.00 0.00 64.86 66.01 1xk4 h ILE 13 Cb -0.12 0.94 -0.07 0.00 -0.74 0.00 0.00 36.82 36.83 1xk4 h ILE 13 CO -0.09 0.12 0.47 -0.78 0.00 0.00 0.00 178.15 177.87 1xk4 h ASP 14 N 0.24 0.67 -0.31 1.72 3.58 -0.86 -0.97 116.42 120.48 1xk4 h ASP 14 Ca 0.08 0.05 0.03 0.00 0.42 0.00 0.00 57.03 57.61 1xk4 h ASP 14 Cb 0.08 -0.08 -0.03 0.00 1.72 0.00 0.00 39.33 41.02 1xk4 h ASP 14 CO -0.01 0.37 0.11 0.58 -2.88 0.00 0.00 179.24 177.41 1xk4 h VAL 15 N 0.78 0.92 -0.35 2.25 2.07 -0.45 -1.40 116.25 120.07 1xk4 h VAL 15 Ca 0.40 -0.08 0.02 0.00 0.82 0.00 0.00 66.70 67.86 1xk4 h VAL 15 Cb 0.39 0.65 -0.03 0.00 -1.52 0.00 0.00 31.29 30.79 1xk4 h VAL 15 CO -0.26 0.04 0.19 0.22 0.02 0.00 0.00 177.57 177.79 1xk4 h TYR 16 N 0.24 0.36 -0.79 1.57 3.20 -0.83 -2.63 116.97 118.10 1xk4 h TYR 16 Ca 0.14 0.01 0.11 0.00 3.14 0.00 0.00 58.73 62.13 1xk4 h TYR 16 Cb 0.11 -0.11 -0.06 0.00 1.54 0.00 0.00 36.73 38.21 1xk4 h TYR 16 CO -0.13 0.21 0.52 1.25 -1.64 0.00 0.00 178.16 178.36 1xk4 h HIS 17 N 0.40 0.72 -0.78 -3.82 2.76 -0.67 0.66 115.15 114.42 1xk4 h HIS 17 Ca 0.14 0.02 0.05 0.00 -2.20 0.00 0.00 60.37 58.38 1xk4 h HIS 17 Cb 0.02 -0.23 -0.05 0.00 1.55 0.00 0.00 27.41 28.70 1xk4 h HIS 17 CO -0.08 0.32 0.51 0.87 -1.30 0.00 0.00 177.93 178.24 1xk4 h LYS 18 N 0.65 0.86 0.01 5.26 1.57 -0.88 -2.39 116.57 121.65 1xk4 h LYS 18 Ca 0.38 -0.05 -0.36 0.00 -1.87 0.00 0.00 60.65 58.74 1xk4 h LYS 18 Cb 0.56 -0.19 -0.06 0.00 0.08 0.00 0.00 32.23 32.62 1xk4 h LYS 18 CO -0.15 0.57 -2.28 0.66 -0.57 0.00 0.00 179.45 177.68 1xk4 n TYR 19 N -4.47 0.25 0.27 -1.35 4.01 -0.72 -4.20 117.16 110.96 1xk4 n TYR 19 Ca 0.11 0.08 0.15 0.00 -0.16 0.00 0.00 57.90 58.08 1xk4 n TYR 19 Cb 0.18 -1.04 0.70 0.00 -0.31 0.00 0.00 39.34 38.87 1xk4 n TYR 19 CO 0.00 0.00 0.00 0.66 -0.46 0.00 0.00 176.86 177.06 1xk4 h SER 20 N 0.01 0.00 0.57 7.72 4.64 -0.72 -2.50 113.55 123.26 1xk4 h SER 20 Ca -0.51 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.81 1xk4 h SER 20 Cb 2.10 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.19 1xk4 h SER 20 CO 0.01 0.07 -0.05 0.18 -0.87 0.00 0.00 176.83 176.17 1xk4 n LEU 21 N -3.25 0.14 -0.12 5.97 4.77 -0.92 -4.15 117.00 119.44 1xk4 n LEU 21 Ca -0.00 0.23 -0.08 0.00 -0.03 0.00 0.00 56.01 56.12 1xk4 n LEU 21 Cb 0.30 -0.28 -0.01 0.00 -2.33 0.00 0.00 43.42 41.10 1xk4 n LEU 21 CO 0.28 0.03 1.01 0.40 -1.33 0.00 0.00 177.39 177.78 1xk4 h ILE 22 N 0.14 1.12 -2.91 -0.08 2.04 -1.63 -3.47 117.51 112.71 1xk4 h ILE 22 Ca 0.00 -0.26 0.07 0.00 1.00 0.00 0.00 64.86 65.67 1xk4 h ILE 22 Cb 0.34 0.62 -0.07 0.00 -0.74 0.00 0.00 36.82 36.97 1xk4 h ILE 22 CO 0.00 0.12 0.26 -1.59 0.00 0.00 0.00 178.15 176.94 1xk4 s LYS 23 N -6.03 1.63 5.04 2.37 -2.85 -1.26 -5.13 119.74 113.50 1xk4 s LYS 23 Ca -0.13 -0.86 0.00 0.00 -1.00 0.00 0.00 55.97 53.98 1xk4 s LYS 23 Cb 0.10 0.58 0.00 0.00 -2.06 0.00 0.00 37.83 36.45 1xk4 s LYS 23 CO 0.72 -0.74 0.00 0.41 0.10 0.00 0.00 175.35 175.84 1xk4 n GLY 24 N -0.44 2.58 3.73 0.59 0.00 -1.26 -4.51 105.19 105.87 1xk4 n GLY 24 Ca -0.06 -0.38 -0.42 0.00 0.00 0.00 0.00 46.02 45.16 1xk4 n GLY 24 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1xk4 s ASN 25 N -4.00 6.82 0.00 1.61 3.84 -1.26 -4.90 114.94 117.04 1xk4 s ASN 25 Ca 0.00 2.41 0.29 0.00 0.21 0.00 0.00 52.86 55.76 1xk4 s ASN 25 Cb 0.00 -2.60 1.63 0.00 -0.55 0.00 0.00 41.25 39.73 1xk4 s ASN 25 CO 0.00 -0.62 2.06 0.49 -2.79 0.00 0.00 177.10 176.24 1xk4 n PHE 26 N 3.29 0.01 -1.13 0.43 3.72 -1.26 -1.91 117.46 120.61 1xk4 n PHE 26 Ca 0.09 -0.00 0.01 0.00 -0.05 0.00 0.00 57.45 57.50 1xk4 n PHE 26 Cb 0.42 0.00 0.26 0.00 -0.94 0.00 0.00 39.48 39.22 1xk4 n PHE 26 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 176.76 177.43 1xk4 n HIS 27 N -0.80 1.39 -3.96 1.38 8.25 -1.26 -4.49 115.22 115.73 1xk4 n HIS 27 Ca 0.21 -1.16 -0.11 0.00 -0.26 0.00 0.00 57.72 56.40 1xk4 n HIS 27 Cb 0.13 -0.46 -0.13 0.00 1.12 0.00 0.00 29.99 30.65 1xk4 n HIS 27 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1xk4 s ALA 28 N -2.99 0.16 -0.17 -1.41 0.00 -0.80 -4.47 121.76 112.06 1xk4 s ALA 28 Ca 0.46 -0.32 -0.00 0.00 0.00 0.00 0.00 51.96 52.10 1xk4 s ALA 28 Cb 0.39 0.05 0.00 0.00 0.00 0.00 0.00 23.12 23.55 1xk4 s ALA 28 CO 0.08 -0.05 -0.14 0.08 0.00 0.00 0.00 175.76 175.73 1xk4 s VAL 29 N -0.69 2.65 0.28 0.00 1.01 -0.38 -4.48 120.40 118.79 1xk4 s VAL 29 Ca -0.07 -0.76 0.02 0.00 0.00 0.00 0.00 61.98 61.17 1xk4 s VAL 29 Cb -0.05 -2.14 0.05 0.00 0.00 0.00 0.00 36.38 34.24 1xk4 s VAL 29 CO -0.00 0.50 0.38 -1.22 0.00 0.00 0.00 175.10 174.76 1xk4 n TYR 30 N 4.35 -2.99 -0.15 5.22 4.01 -1.26 -0.20 117.16 126.15 1xk4 n TYR 30 Ca -0.19 -0.79 -0.08 0.00 -0.16 0.00 0.00 57.90 56.67 1xk4 n TYR 30 Cb 0.51 -0.27 0.00 0.00 -0.31 0.00 0.00 39.34 39.28 1xk4 n TYR 30 CO 0.00 0.00 0.00 -0.09 -0.46 0.00 0.00 176.86 176.31 1xk4 h ARG 31 N 0.00 0.61 -0.03 -0.72 2.43 -2.00 -0.50 114.38 114.17 1xk4 h ARG 31 Ca -0.13 -0.07 -0.14 0.00 -0.81 0.00 0.00 59.98 58.84 1xk4 h ARG 31 Cb 0.51 -0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 29.92 1xk4 h ARG 31 CO 0.15 0.48 -0.61 0.22 -1.51 0.00 0.00 179.97 178.70 1xk4 h ASP 32 N 0.58 0.14 -0.57 -3.80 3.58 -1.99 -2.25 116.42 112.10 1xk4 h ASP 32 Ca 0.16 -0.08 -0.05 0.00 0.42 0.00 0.00 57.03 57.48 1xk4 h ASP 32 Cb 0.04 -0.04 -0.02 0.00 1.72 0.00 0.00 39.33 41.03 1xk4 h ASP 32 CO -0.03 0.72 0.17 0.44 -2.88 0.00 0.00 179.24 177.66 1xk4 h ASP 33 N 0.09 0.84 -0.73 2.28 3.32 -1.79 -1.48 116.42 118.94 1xk4 h ASP 33 Ca -0.01 -0.21 -0.06 0.00 0.02 0.00 0.00 57.03 56.77 1xk4 h ASP 33 Cb 1.10 -0.22 -0.03 0.00 0.22 0.00 0.00 39.33 40.40 1xk4 h ASP 33 CO 0.09 0.83 0.24 0.25 -1.72 0.00 0.00 179.24 178.92 1xk4 h LEU 34 N 0.80 1.05 -0.36 1.55 5.85 -1.02 -0.32 115.31 122.86 1xk4 h LEU 34 Ca 0.18 -0.20 0.07 0.00 0.84 0.00 0.00 57.88 58.77 1xk4 h LEU 34 Cb 0.30 -0.28 -0.06 0.00 0.37 0.00 0.00 40.66 40.99 1xk4 h LEU 34 CO -0.00 0.98 -0.04 0.50 -0.34 0.00 0.00 178.44 179.53 1xk4 h LYS 35 N 1.08 0.05 -0.78 1.25 3.64 -1.18 0.11 116.57 120.74 1xk4 h LYS 35 Ca 0.24 -0.00 -0.05 0.00 -1.27 0.00 0.00 60.65 59.56 1xk4 h LYS 35 Cb 0.29 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.07 1xk4 h LYS 35 CO -0.01 0.03 0.28 0.87 -2.27 0.00 0.00 179.45 178.35 1xk4 h LYS 36 N 0.05 1.19 -0.18 1.90 1.57 -1.00 -1.13 116.57 118.96 1xk4 h LYS 36 Ca 0.18 -0.24 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 1xk4 h LYS 36 Cb 0.26 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.38 1xk4 h LYS 36 CO -0.33 0.98 0.09 1.25 -0.57 0.00 0.00 179.45 180.87 1xk4 h LEU 37 N 1.15 0.24 -0.43 2.94 6.46 -0.41 -1.62 115.31 123.64 1xk4 h LEU 37 Ca 0.25 -0.13 -0.02 0.00 -0.12 0.00 0.00 57.88 57.86 1xk4 h LEU 37 Cb 0.27 -0.06 -0.02 0.00 -0.73 0.00 0.00 40.66 40.12 1xk4 h LEU 37 CO -0.01 0.30 0.17 -0.07 -0.62 0.00 0.00 178.44 178.21 1xk4 h LEU 38 N 0.17 0.60 -1.13 2.25 3.38 -0.53 0.30 115.31 120.34 1xk4 h LEU 38 Ca 0.06 -0.17 0.04 0.00 0.09 0.00 0.00 57.88 57.91 1xk4 h LEU 38 Cb 0.13 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 40.67 1xk4 h LEU 38 CO -0.01 0.60 0.59 -0.33 0.09 0.00 0.00 178.44 179.39 1xk4 h GLU 39 N 0.56 1.08 0.03 1.13 5.08 -1.15 -2.15 114.58 119.16 1xk4 h GLU 39 Ca 0.15 -0.07 -0.34 0.00 -1.00 0.00 0.00 59.36 58.10 1xk4 h GLU 39 Cb 0.19 -0.24 -0.05 0.00 0.50 0.00 0.00 28.75 29.15 1xk4 h GLU 39 CO -0.01 0.72 -2.01 2.41 -1.00 0.00 0.00 179.01 179.12 1xk4 n THR 40 N -4.45 1.60 0.39 1.13 -1.04 -0.61 -4.58 114.28 106.71 1xk4 n THR 40 Ca 0.12 -0.75 0.07 0.00 -2.04 0.00 0.00 64.05 61.45 1xk4 n THR 40 Cb 0.12 -1.15 -0.09 0.00 -1.82 0.00 0.00 70.33 67.39 1xk4 n THR 40 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 1xk4 n GLU 41 N -3.13 1.74 -4.40 -2.82 -0.58 1.00 -5.02 120.64 107.43 1xk4 n GLU 41 Ca -0.27 -0.05 -0.27 0.00 -0.42 0.00 0.00 57.16 56.15 1xk4 n GLU 41 Cb 1.07 -1.21 -0.12 0.00 -0.57 0.00 0.00 31.44 30.61 1xk4 n GLU 41 CO 0.00 0.00 0.00 -1.54 -0.48 0.00 0.00 177.13 175.11 1xk4 s SER 42 N -2.78 3.51 0.80 1.62 1.04 -0.81 -5.03 113.70 112.05 1xk4 s SER 42 Ca 0.01 -0.81 -0.11 0.00 0.48 0.00 0.00 55.95 55.52 1xk4 s SER 42 Cb 0.10 -0.30 0.07 0.00 0.10 0.00 0.00 66.02 65.99 1xk4 s SER 42 CO 0.56 0.13 1.09 -2.16 0.98 0.00 0.00 173.24 173.84 1xk4 s PRO 43 N -2.58 2.05 0.47 4.02 0.04 -1.26 -4.73 135.00 133.01 1xk4 s PRO 43 Ca 0.20 0.98 0.12 0.00 0.04 0.00 0.00 61.00 62.34 1xk4 s PRO 43 Cb -0.08 -1.89 1.09 0.00 0.04 0.00 0.00 34.50 33.66 1xk4 s PRO 43 CO 0.10 -1.73 2.10 0.37 0.04 0.00 0.00 177.00 177.87 1xk4 h GLN 44 N -1.19 0.25 0.00 4.56 5.75 -1.97 0.85 115.11 123.36 1xk4 h GLN 44 Ca -0.46 -0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.03 1xk4 h GLN 44 Cb 1.25 -0.06 0.00 0.00 1.07 0.00 0.00 27.48 29.74 1xk4 h GLN 44 CO 0.54 0.16 0.00 0.10 -2.65 0.00 0.00 178.83 176.98 1xk4 h TYR 45 N 0.26 0.00 0.00 3.99 -0.00 -2.00 -0.05 116.97 119.17 1xk4 h TYR 45 Ca 0.09 0.00 -0.19 0.00 0.00 0.00 0.00 58.73 58.62 1xk4 h TYR 45 Cb 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 36.73 36.74 1xk4 h TYR 45 CO -0.00 0.00 -1.10 0.82 -0.00 0.00 0.00 178.16 177.88 1xk4 h ILE 46 N 0.00 0.91 -0.88 -0.90 1.08 -1.40 -3.38 117.51 112.93 1xk4 h ILE 46 Ca 0.00 -2.10 0.19 0.00 -0.39 0.00 0.00 64.86 62.56 1xk4 h ILE 46 Cb 0.55 2.13 -0.07 0.00 -3.07 0.00 0.00 36.82 36.36 1xk4 h ILE 46 CO 0.00 0.31 0.58 0.03 -0.69 0.00 0.00 178.15 178.38 1xk4 h ARG 47 N -1.00 0.45 0.00 2.37 3.08 -0.81 -2.76 114.38 115.71 1xk4 h ARG 47 Ca -0.29 -0.03 0.00 0.00 0.07 0.00 0.00 59.98 59.73 1xk4 h ARG 47 Cb 1.21 -0.10 0.00 0.00 0.08 0.00 0.00 29.97 31.16 1xk4 h ARG 47 CO -0.18 0.30 0.00 1.57 -1.07 0.00 0.00 179.97 180.59 1xk4 h LYS 48 N 0.46 0.00 -0.04 0.04 2.10 -1.19 -1.04 116.57 116.91 1xk4 h LYS 48 Ca 0.46 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 59.10 1xk4 h LYS 48 Cb 1.05 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 32.38 1xk4 h LYS 48 CO -0.18 0.00 0.01 -0.22 -2.00 0.00 0.00 179.45 177.05 1xk4 h LYS 49 N 0.00 0.06 0.00 0.07 3.64 -1.73 -3.48 116.57 115.12 1xk4 h LYS 49 Ca 0.00 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1xk4 h LYS 49 Cb 0.16 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.97 1xk4 h LYS 49 CO 0.00 0.06 0.00 0.41 -2.27 0.00 0.00 179.45 177.65 1xk4 n GLY 50 N -1.47 2.27 0.23 5.01 0.00 -0.39 -4.58 105.19 106.25 1xk4 n GLY 50 Ca -0.02 -1.57 -0.07 0.00 0.00 0.00 0.00 46.02 44.36 1xk4 n GLY 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xk4 h ALA 51 N 0.00 0.89 -0.53 4.61 0.00 -1.94 -1.93 119.26 120.36 1xk4 h ALA 51 Ca 0.00 -0.42 -0.09 0.00 0.00 0.00 0.00 54.91 54.40 1xk4 h ALA 51 Cb 0.00 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 1xk4 h ALA 51 CO 0.00 0.63 -0.01 -0.44 0.00 0.00 0.00 179.25 179.43 1xk4 h ASP 52 N 0.47 0.94 -0.55 0.00 3.32 -1.93 0.29 116.42 118.95 1xk4 h ASP 52 Ca 0.05 -0.31 -0.03 0.00 0.02 0.00 0.00 57.03 56.75 1xk4 h ASP 52 Cb 0.86 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 40.13 1xk4 h ASP 52 CO 0.07 1.02 0.22 0.58 -1.72 0.00 0.00 179.24 179.41 1xk4 h VAL 53 N 0.83 1.22 -0.39 -1.35 2.07 -1.77 -1.44 116.25 115.42 1xk4 h VAL 53 Ca 0.15 -0.69 -0.01 0.00 0.82 0.00 0.00 66.70 66.97 1xk4 h VAL 53 Cb 0.55 0.64 -0.02 0.00 -1.52 0.00 0.00 31.29 30.95 1xk4 h VAL 53 CO 0.03 0.27 0.21 -0.50 0.02 0.00 0.00 177.57 177.60 1xk4 h TRP 54 N 0.75 0.54 -0.69 1.57 4.06 -1.23 -2.29 115.95 118.65 1xk4 h TRP 54 Ca 0.18 -0.01 0.06 0.00 2.06 0.00 0.00 58.89 61.18 1xk4 h TRP 54 Cb 0.20 -0.17 -0.05 0.00 -1.00 0.00 0.00 29.16 28.14 1xk4 h TRP 54 CO 0.01 0.42 0.40 0.35 -3.56 0.00 0.00 178.44 176.05 1xk4 h PHE 55 N 0.50 0.73 -0.70 0.49 3.57 -0.54 -0.46 116.94 120.54 1xk4 h PHE 55 Ca 0.14 0.02 -0.07 0.00 3.53 0.00 0.00 57.97 61.60 1xk4 h PHE 55 Cb 0.06 -0.23 -0.03 0.00 2.79 0.00 0.00 35.95 38.54 1xk4 h PHE 55 CO -0.02 0.36 0.17 -0.22 -2.23 0.00 0.00 178.31 176.37 1xk4 h LYS 56 N 0.73 1.11 -0.31 1.11 3.64 -1.18 -0.63 116.57 121.03 1xk4 h LYS 56 Ca 0.31 -0.26 -0.08 0.00 -1.27 0.00 0.00 60.65 59.34 1xk4 h LYS 56 Cb 0.17 -0.15 -0.02 0.00 -0.41 0.00 0.00 32.23 31.83 1xk4 h LYS 56 CO -0.17 0.98 -0.16 1.49 -2.27 0.00 0.00 179.45 179.32 1xk4 h GLU 57 N 1.05 0.56 0.05 1.90 4.81 -0.75 -3.31 114.58 118.89 1xk4 h GLU 57 Ca 0.22 -0.18 -0.30 0.00 -0.13 0.00 0.00 59.36 58.97 1xk4 h GLU 57 Cb 0.36 -0.05 -0.03 0.00 0.63 0.00 0.00 28.75 29.66 1xk4 h GLU 57 CO 0.00 0.70 -1.67 -0.07 -0.73 0.00 0.00 179.01 177.24 1xk4 h LEU 58 N 0.51 0.17 -7.79 1.64 3.38 -0.83 -3.41 115.31 108.97 1xk4 h LEU 58 Ca 0.09 -0.31 -0.56 0.00 0.09 0.00 0.00 57.88 57.19 1xk4 h LEU 58 Cb 0.56 -0.05 -0.06 0.00 0.09 0.00 0.00 40.66 41.20 1xk4 h LEU 58 CO 0.04 1.27 1.86 -0.67 0.09 0.00 0.00 178.44 181.03 1xk4 n ASP 59 N -3.25 4.21 -0.25 -0.43 2.03 -0.27 -4.77 116.55 113.82 1xk4 n ASP 59 Ca -0.18 -2.84 -0.07 0.00 0.52 0.00 0.00 54.79 52.22 1xk4 n ASP 59 Cb 1.04 -1.73 0.04 0.00 -0.72 0.00 0.00 41.12 39.75 1xk4 n ASP 59 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 1xk4 h ILE 60 N 5.68 1.25 -0.28 5.18 1.08 -1.84 -2.66 117.51 125.92 1xk4 h ILE 60 Ca 0.38 -0.84 0.00 0.00 -0.39 0.00 0.00 64.86 64.00 1xk4 h ILE 60 Cb 0.88 0.51 0.00 0.00 -3.07 0.00 0.00 36.82 35.14 1xk4 h ILE 60 CO 1.41 0.33 0.00 -0.46 -0.69 0.00 0.00 178.15 178.74 1xk4 n ASN 61 N -4.34 1.92 -3.94 1.72 6.94 -1.26 -4.95 115.26 111.36 1xk4 n ASN 61 Ca 0.05 -1.86 -0.27 0.00 -0.02 0.00 0.00 54.58 52.48 1xk4 n ASN 61 Cb 0.21 -0.18 -0.00 0.00 -2.36 0.00 0.00 39.78 37.44 1xk4 n ASN 61 CO 0.00 0.00 0.00 0.35 -1.03 0.00 0.00 177.26 176.58 1xk4 n THR 62 N 0.51 -2.85 0.69 5.53 -2.24 -1.00 -4.89 114.28 110.02 1xk4 n THR 62 Ca 0.15 -0.35 0.09 0.00 -2.27 0.00 0.00 64.05 61.67 1xk4 n THR 62 Cb 0.34 -2.74 0.09 0.00 -2.10 0.00 0.00 70.33 65.91 1xk4 n THR 62 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 1xk4 n ASP 63 N -2.92 2.58 0.00 3.42 5.75 -1.26 -4.99 116.55 119.12 1xk4 n ASP 63 Ca -0.20 -1.77 0.00 0.00 -0.01 0.00 0.00 54.79 52.81 1xk4 n ASP 63 Cb 0.63 -0.02 0.00 0.00 -1.03 0.00 0.00 41.12 40.70 1xk4 n ASP 63 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1xk4 n GLY 64 N 1.03 0.67 3.15 6.12 0.00 -1.26 -5.04 105.19 109.85 1xk4 n GLY 64 Ca 0.11 -0.43 -0.10 0.00 0.00 0.00 0.00 46.02 45.61 1xk4 n GLY 64 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xk4 s ALA 65 N -2.00 -0.20 -0.28 4.61 0.00 -1.26 -4.59 121.76 118.04 1xk4 s ALA 65 Ca 0.00 -0.44 -0.08 0.00 0.00 0.00 0.00 51.96 51.44 1xk4 s ALA 65 Cb 0.00 0.28 -0.01 0.00 0.00 0.00 0.00 23.12 23.39 1xk4 s ALA 65 CO 0.00 -0.35 0.09 0.08 0.00 0.00 0.00 175.76 175.58 1xk4 s VAL 66 N -2.68 4.23 0.75 0.00 1.01 0.72 -4.67 120.40 119.77 1xk4 s VAL 66 Ca -0.04 -0.42 -0.03 0.00 0.00 0.00 0.00 61.98 61.49 1xk4 s VAL 66 Cb -0.01 -3.09 0.13 0.00 0.00 0.00 0.00 36.38 33.42 1xk4 s VAL 66 CO -0.05 0.19 1.03 0.54 0.00 0.00 0.00 175.10 176.82 1xk4 s ASN 67 N 1.57 4.21 0.25 3.32 2.20 -1.26 -1.25 114.94 123.98 1xk4 s ASN 67 Ca 0.05 -0.26 -0.05 0.00 -0.94 0.00 0.00 52.86 51.66 1xk4 s ASN 67 Cb -0.16 -0.09 0.28 0.00 -2.00 0.00 0.00 41.25 39.28 1xk4 s ASN 67 CO 0.04 -1.96 1.86 0.15 -2.94 0.00 0.00 177.10 174.24 1xk4 h PHE 68 N -0.67 1.14 -0.12 1.54 3.57 -2.00 0.02 116.94 120.43 1xk4 h PHE 68 Ca -0.38 -0.04 -0.13 0.00 3.53 0.00 0.00 57.97 60.96 1xk4 h PHE 68 Cb 1.26 -0.36 -0.01 0.00 2.79 0.00 0.00 35.95 39.63 1xk4 h PHE 68 CO -0.30 0.81 -0.50 -0.56 -2.23 0.00 0.00 178.31 175.53 1xk4 h GLN 69 N 1.15 0.31 -0.41 1.11 3.07 -1.97 -1.37 115.11 117.01 1xk4 h GLN 69 Ca 0.29 -0.18 -0.12 0.00 0.09 0.00 0.00 58.65 58.73 1xk4 h GLN 69 Cb 0.07 0.01 -0.01 0.00 0.08 0.00 0.00 27.48 27.63 1xk4 h GLN 69 CO -0.04 0.74 -0.23 0.93 0.09 0.00 0.00 178.83 180.32 1xk4 h GLU 70 N 0.25 0.83 -0.51 0.06 5.08 -1.77 -2.81 114.58 115.72 1xk4 h GLU 70 Ca 0.01 -0.35 0.03 0.00 -1.00 0.00 0.00 59.36 58.06 1xk4 h GLU 70 Cb 0.97 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 30.16 1xk4 h GLU 70 CO 0.08 0.98 0.34 0.35 -1.00 0.00 0.00 179.01 179.75 1xk4 h PHE 71 N 0.72 0.54 0.00 4.33 3.57 -0.18 -1.70 116.94 124.22 1xk4 h PHE 71 Ca 0.10 0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.59 1xk4 h PHE 71 Cb 0.76 -0.18 -0.00 0.00 2.79 0.00 0.00 35.95 39.31 1xk4 h PHE 71 CO 0.04 0.32 -0.11 -0.07 -2.23 0.00 0.00 178.31 176.25 1xk4 h LEU 72 N 0.56 0.00 -0.21 0.59 3.38 -1.01 -1.36 115.31 117.27 1xk4 h LEU 72 Ca 0.20 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.17 1xk4 h LEU 72 Cb 0.12 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 1xk4 h LEU 72 CO -0.05 0.11 0.10 0.40 0.09 0.00 0.00 178.44 179.09 1xk4 h ILE 73 N 0.00 1.14 -0.87 1.22 2.04 -1.35 0.55 117.51 120.23 1xk4 h ILE 73 Ca -0.00 -0.39 0.04 0.00 1.00 0.00 0.00 64.86 65.50 1xk4 h ILE 73 Cb 0.34 1.01 -0.05 0.00 -0.74 0.00 0.00 36.82 37.38 1xk4 h ILE 73 CO 0.01 0.13 0.56 0.25 0.00 0.00 0.00 178.15 179.11 1xk4 h LEU 74 N 0.21 0.93 -0.63 1.44 5.85 -1.35 -1.32 115.31 120.44 1xk4 h LEU 74 Ca 0.07 -0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.75 1xk4 h LEU 74 Cb 0.12 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 40.92 1xk4 h LEU 74 CO -0.01 0.63 0.25 0.58 -0.34 0.00 0.00 178.44 179.55 1xk4 h VAL 75 N 1.08 1.23 -0.13 1.05 2.07 -0.93 0.83 116.25 121.45 1xk4 h VAL 75 Ca 0.35 -0.74 0.02 0.00 0.82 0.00 0.00 66.70 67.16 1xk4 h VAL 75 Cb 0.03 0.54 -0.02 0.00 -1.52 0.00 0.00 31.29 30.32 1xk4 h VAL 75 CO -0.12 0.29 -0.01 0.40 0.02 0.00 0.00 177.57 178.14 1xk4 h ILE 76 N 0.88 0.90 -0.51 4.57 2.04 -0.74 -1.20 117.51 123.44 1xk4 h ILE 76 Ca 0.21 -0.01 -0.07 0.00 1.00 0.00 0.00 64.86 65.99 1xk4 h ILE 76 Cb 0.21 0.87 -0.02 0.00 -0.74 0.00 0.00 36.82 37.14 1xk4 h ILE 76 CO -0.02 0.00 0.02 0.11 0.00 0.00 0.00 178.15 178.26 1xk4 h LYS 77 N 0.03 0.85 -0.44 2.37 1.57 -0.81 -1.30 116.57 118.84 1xk4 h LYS 77 Ca 0.06 -0.23 -0.06 0.00 -1.87 0.00 0.00 60.65 58.55 1xk4 h LYS 77 Cb 0.08 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.27 1xk4 h LYS 77 CO -0.11 0.84 0.04 0.52 -0.57 0.00 0.00 179.45 180.17 1xk4 h MET 78 N 0.79 0.74 -0.11 3.15 2.86 -0.75 -1.40 114.93 120.21 1xk4 h MET 78 Ca 0.15 -0.21 0.00 0.00 -2.06 0.00 0.00 59.70 57.58 1xk4 h MET 78 Cb 0.45 -0.08 -0.01 0.00 0.06 0.00 0.00 31.60 32.03 1xk4 h MET 78 CO 0.02 0.79 0.07 0.78 1.06 0.00 0.00 176.91 179.63 1xk4 h GLY 79 N 0.59 0.16 0.95 8.32 0.00 -0.99 0.88 103.07 112.99 1xk4 h GLY 79 Ca 0.13 -0.06 0.02 0.00 0.00 0.00 0.00 47.33 47.41 1xk4 h GLY 79 CO 0.01 0.06 0.52 -2.08 0.00 0.00 0.00 176.54 175.05 1xk4 h VAL 80 N 0.14 1.17 -0.29 4.60 2.07 -1.22 -0.40 116.25 122.32 1xk4 h VAL 80 Ca 0.04 -0.35 -0.12 0.00 0.82 0.00 0.00 66.70 67.08 1xk4 h VAL 80 Cb 0.00 0.04 -0.00 0.00 -1.52 0.00 0.00 31.29 29.81 1xk4 h VAL 80 CO -0.01 0.19 -0.30 0.00 0.02 0.00 0.00 177.57 177.47 1xk4 h ALA 81 N 1.31 0.43 0.00 1.67 0.00 -1.02 -2.30 119.26 119.35 1xk4 h ALA 81 Ca 0.30 -0.41 -0.05 0.00 0.00 0.00 0.00 54.91 54.76 1xk4 h ALA 81 Cb -0.06 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 1xk4 h ALA 81 CO -0.09 0.45 -0.24 0.00 0.00 0.00 0.00 179.25 179.38 1xk4 h ALA 82 N 0.71 1.54 -0.17 0.00 0.00 -0.67 -1.71 119.26 118.96 1xk4 h ALA 82 Ca 0.05 -0.22 -0.15 0.00 0.00 0.00 0.00 54.91 54.59 1xk4 h ALA 82 Cb 0.87 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.63 1xk4 h ALA 82 CO 0.07 0.30 -0.48 1.25 0.00 0.00 0.00 179.25 180.39 1xk4 h HIS 83 N 0.00 0.80 -0.28 0.00 6.17 -0.91 -0.87 115.15 120.06 1xk4 h HIS 83 Ca -0.00 -0.32 0.05 0.00 0.71 0.00 0.00 60.37 60.81 1xk4 h HIS 83 Cb 0.44 -0.14 -0.05 0.00 2.52 0.00 0.00 27.41 30.18 1xk4 h HIS 83 CO 0.00 1.09 -0.03 0.87 0.71 0.00 0.00 177.93 180.57 1xk4 h LYS 84 N 0.28 0.05 -0.71 5.26 1.57 -1.11 -2.70 116.57 119.21 1xk4 h LYS 84 Ca -0.01 -0.00 0.03 0.00 -1.87 0.00 0.00 60.65 58.80 1xk4 h LYS 84 Cb 1.10 -0.01 -0.05 0.00 0.08 0.00 0.00 32.23 33.35 1xk4 h LYS 84 CO 0.10 0.03 0.44 0.87 -0.57 0.00 0.00 179.45 180.32 1xk4 h LYS 85 N 0.05 0.83 0.00 3.15 1.79 -1.21 -2.35 116.57 118.82 1xk4 h LYS 85 Ca 0.14 -0.05 0.00 0.00 -2.18 0.00 0.00 60.65 58.56 1xk4 h LYS 85 Cb 0.19 -0.19 0.00 0.00 -1.58 0.00 0.00 32.23 30.66 1xk4 h LYS 85 CO -0.26 0.55 0.00 -1.13 -1.08 0.00 0.00 179.45 177.53 1xk4 n SER 86 N -4.67 0.59 -2.86 0.86 3.41 -0.34 -1.66 113.62 108.94 1xk4 n SER 86 Ca 0.08 0.70 -0.16 0.00 -0.26 0.00 0.00 58.87 59.23 1xk4 n SER 86 Cb 0.10 -0.81 -0.00 0.00 -0.26 0.00 0.00 64.21 63.24 1xk4 n SER 86 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1xk4 n HIS 87 N -2.21 1.30 0.11 7.33 1.44 -1.10 -4.45 115.22 117.64 1xk4 n HIS 87 Ca 0.01 -3.32 -0.01 0.00 -2.01 0.00 0.00 57.72 52.38 1xk4 n HIS 87 Cb 0.14 -0.37 0.15 0.00 0.12 0.00 0.00 29.99 30.02 1xk4 n HIS 87 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92 1xk4 n GLU 88 N 0.00 2.35 0.00 -1.40 1.02 -0.66 -4.99 120.64 116.96 1xk4 n GLU 88 Ca 0.20 -1.38 0.00 0.00 -0.02 0.00 0.00 57.16 55.97 1xk4 n GLU 88 Cb 0.70 -1.74 0.00 0.00 -0.02 0.00 0.00 31.44 30.39 1xk4 n GLU 88 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70