#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 4.12 0.98 4.03 1.43 -1.26 -5.05 118.68 122.93 1xk4 s LEU 2 Ca 0.00 2.00 -0.13 0.00 -1.03 0.00 0.00 54.13 54.97 1xk4 s LEU 2 Cb 0.00 -4.22 0.18 0.00 0.03 0.00 0.00 46.19 42.18 1xk4 s LEU 2 CO 0.00 -0.48 1.13 0.42 0.23 0.00 0.00 176.35 177.65 1xk4 s THR 3 N -1.70 1.95 0.29 5.49 -4.23 -1.26 -4.82 115.64 111.36 1xk4 s THR 3 Ca 0.58 0.00 0.01 0.00 -1.18 0.00 0.00 61.69 61.10 1xk4 s THR 3 Cb -0.21 -2.67 0.13 0.00 1.34 0.00 0.00 72.50 71.10 1xk4 s THR 3 CO 0.26 0.00 1.81 -0.33 -0.54 0.00 0.00 174.62 175.82 1xk4 h GLU 4 N -1.76 0.69 -0.01 3.99 4.39 -1.98 -1.30 114.58 118.59 1xk4 h GLU 4 Ca -0.51 -0.17 -0.00 0.00 0.34 0.00 0.00 59.36 59.03 1xk4 h GLU 4 Cb 1.32 -0.09 -0.00 0.00 -0.10 0.00 0.00 28.75 29.88 1xk4 h GLU 4 CO 0.56 0.70 0.01 1.25 -1.16 0.00 0.00 179.01 180.36 1xk4 h LEU 5 N 0.65 0.02 -0.70 1.33 6.46 -1.99 -1.48 115.31 119.59 1xk4 h LEU 5 Ca 0.13 -0.10 -0.02 0.00 -0.12 0.00 0.00 57.88 57.77 1xk4 h LEU 5 Cb 0.39 -0.00 -0.03 0.00 -0.73 0.00 0.00 40.66 40.28 1xk4 h LEU 5 CO 0.01 0.11 0.34 -0.33 -0.62 0.00 0.00 178.44 177.96 1xk4 h GLU 6 N -0.08 1.01 -0.52 1.25 5.08 -1.88 -1.61 114.58 117.82 1xk4 h GLU 6 Ca 0.00 -0.15 -0.02 0.00 -1.00 0.00 0.00 59.36 58.20 1xk4 h GLU 6 Cb 0.10 -0.18 -0.03 0.00 0.50 0.00 0.00 28.75 29.14 1xk4 h GLU 6 CO -0.00 0.79 0.25 0.87 -1.00 0.00 0.00 179.01 179.92 1xk4 h LYS 7 N 0.98 0.73 -0.47 2.33 1.57 -1.21 -0.92 116.57 119.58 1xk4 h LYS 7 Ca 0.24 -0.09 -0.08 0.00 -1.87 0.00 0.00 60.65 58.85 1xk4 h LYS 7 Cb 0.11 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.26 1xk4 h LYS 7 CO -0.03 0.56 -0.03 0.00 -0.57 0.00 0.00 179.45 179.38 1xk4 h ALA 8 N 1.55 0.64 -0.08 3.86 0.00 -0.61 0.13 119.26 124.74 1xk4 h ALA 8 Ca 0.18 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1xk4 h ALA 8 Cb 0.08 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.69 1xk4 h ALA 8 CO -0.02 0.46 0.06 -0.07 0.00 0.00 0.00 179.25 179.68 1xk4 h LEU 9 N 0.70 0.10 -1.16 0.00 3.38 -0.99 -1.75 115.31 115.58 1xk4 h LEU 9 Ca 0.13 -0.00 0.05 0.00 0.09 0.00 0.00 57.88 58.14 1xk4 h LEU 9 Cb 0.55 -0.02 -0.05 0.00 0.09 0.00 0.00 40.66 41.22 1xk4 h LEU 9 CO 0.03 0.07 0.58 0.78 0.09 0.00 0.00 178.44 179.99 1xk4 h ASN 10 N 0.11 0.92 -0.18 -0.43 2.35 -1.06 -2.39 115.58 114.90 1xk4 h ASN 10 Ca 0.03 -0.00 -0.05 0.00 -0.55 0.00 0.00 56.30 55.73 1xk4 h ASN 10 Cb -0.01 -0.20 -0.02 0.00 0.05 0.00 0.00 38.32 38.14 1xk4 h ASN 10 CO -0.01 0.61 -0.03 -1.28 -1.65 0.00 0.00 177.43 175.07 1xk4 h SER 11 N 1.05 0.45 -0.83 5.81 0.87 -0.29 -1.71 113.55 118.91 1xk4 h SER 11 Ca 0.36 -0.09 0.03 0.00 -1.23 0.00 0.00 61.79 60.87 1xk4 h SER 11 Cb 0.10 -0.12 -0.05 0.00 -0.44 0.00 0.00 62.40 61.90 1xk4 h SER 11 CO -0.12 0.54 0.53 0.40 -0.53 0.00 0.00 176.83 177.65 1xk4 h ILE 12 N 0.46 1.13 -0.51 2.23 2.04 -0.80 0.13 117.51 122.18 1xk4 h ILE 12 Ca 0.10 -0.36 0.00 0.00 1.00 0.00 0.00 64.86 65.60 1xk4 h ILE 12 Cb 0.35 0.00 -0.03 0.00 -0.74 0.00 0.00 36.82 36.40 1xk4 h ILE 12 CO 0.01 0.19 0.33 0.40 0.00 0.00 0.00 178.15 179.09 1xk4 h ILE 13 N 1.04 1.14 -0.54 -0.67 2.04 -1.19 -2.71 117.51 116.62 1xk4 h ILE 13 Ca 0.33 -0.27 -0.05 0.00 1.00 0.00 0.00 64.86 65.88 1xk4 h ILE 13 Cb 0.00 0.40 -0.03 0.00 -0.74 0.00 0.00 36.82 36.46 1xk4 h ILE 13 CO -0.11 0.13 0.15 -0.78 0.00 0.00 0.00 178.15 177.54 1xk4 h ASP 14 N 0.69 0.75 -0.08 1.72 3.58 -0.76 -1.80 116.42 120.53 1xk4 h ASP 14 Ca 0.19 -0.12 0.01 0.00 0.42 0.00 0.00 57.03 57.52 1xk4 h ASP 14 Cb -0.06 -0.20 -0.01 0.00 1.72 0.00 0.00 39.33 40.78 1xk4 h ASP 14 CO -0.04 0.73 0.03 0.58 -2.88 0.00 0.00 179.24 177.66 1xk4 h VAL 15 N 0.79 0.99 -0.21 2.25 2.07 -0.62 -1.42 116.25 120.11 1xk4 h VAL 15 Ca 0.18 -0.03 0.05 0.00 0.82 0.00 0.00 66.70 67.72 1xk4 h VAL 15 Cb 0.26 0.90 -0.05 0.00 -1.52 0.00 0.00 31.29 30.88 1xk4 h VAL 15 CO -0.01 0.01 -0.14 0.22 0.02 0.00 0.00 177.57 177.68 1xk4 h TYR 16 N 0.08 -0.35 -0.88 1.57 3.20 -1.15 -2.56 116.97 116.89 1xk4 h TYR 16 Ca 0.03 0.03 0.13 0.00 3.14 0.00 0.00 58.73 62.07 1xk4 h TYR 16 Cb 0.01 0.19 -0.07 0.00 1.54 0.00 0.00 36.73 38.40 1xk4 h TYR 16 CO -0.09 -0.21 0.57 1.25 -1.64 0.00 0.00 178.16 178.04 1xk4 h HIS 17 N -0.13 0.82 -0.68 -3.82 2.76 -1.09 0.38 115.15 113.39 1xk4 h HIS 17 Ca 0.12 0.02 0.11 0.00 -2.20 0.00 0.00 60.37 58.42 1xk4 h HIS 17 Cb 0.31 -0.26 -0.04 0.00 1.55 0.00 0.00 27.41 28.97 1xk4 h HIS 17 CO -0.30 0.32 0.45 0.87 -1.30 0.00 0.00 177.93 177.98 1xk4 h LYS 18 N 0.71 0.46 0.00 5.26 1.57 -0.82 -1.67 116.57 122.08 1xk4 h LYS 18 Ca 0.44 -0.03 -0.37 0.00 -1.87 0.00 0.00 60.65 58.82 1xk4 h LYS 18 Cb 0.67 -0.10 -0.07 0.00 0.08 0.00 0.00 32.23 32.80 1xk4 h LYS 18 CO -0.20 0.31 -2.36 0.66 -0.57 0.00 0.00 179.45 177.29 1xk4 n TYR 19 N -4.48 0.07 0.24 -1.35 4.01 -0.56 -4.21 117.16 110.88 1xk4 n TYR 19 Ca 0.12 0.02 0.13 0.00 -0.16 0.00 0.00 57.90 58.00 1xk4 n TYR 19 Cb 0.40 -1.01 0.49 0.00 -0.31 0.00 0.00 39.34 38.91 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 0.00 0.00 0.19 7.72 4.64 -0.81 -2.76 113.55 122.53 1xk4 h SER 20 Ca -0.54 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.78 1xk4 h SER 20 Cb 2.18 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.27 1xk4 h SER 20 CO 0.02 0.13 -0.02 0.18 -0.87 0.00 0.00 176.83 176.26 1xk4 n LEU 21 N -3.24 0.30 -0.23 5.97 4.77 -0.64 -4.16 117.00 119.76 1xk4 n LEU 21 Ca 0.01 -0.01 -0.08 0.00 -0.03 0.00 0.00 56.01 55.90 1xk4 n LEU 21 Cb 0.41 -0.09 0.04 0.00 -2.33 0.00 0.00 43.42 41.44 1xk4 n LEU 21 CO 0.31 0.05 0.95 0.40 -1.33 0.00 0.00 177.39 177.78 1xk4 h ILE 22 N 0.43 1.25 -2.62 -0.08 2.04 -1.66 -3.47 117.51 113.40 1xk4 h ILE 22 Ca 0.00 -0.87 0.13 0.00 1.00 0.00 0.00 64.86 65.11 1xk4 h ILE 22 Cb 0.20 0.59 -0.06 0.00 -0.74 0.00 0.00 36.82 36.81 1xk4 h ILE 22 CO 0.00 0.33 0.39 -1.59 0.00 0.00 0.00 178.15 177.29 1xk4 s LYS 23 N -5.39 1.48 6.18 2.37 -2.85 -1.26 -5.14 119.74 115.14 1xk4 s LYS 23 Ca -0.12 -0.84 0.00 0.00 -1.00 0.00 0.00 55.97 54.00 1xk4 s LYS 23 Cb 0.14 0.49 0.00 0.00 -2.06 0.00 0.00 37.83 36.39 1xk4 s LYS 23 CO 0.82 -0.68 0.00 0.41 0.10 0.00 0.00 175.35 176.00 1xk4 n GLY 24 N -0.49 3.09 3.71 0.59 0.00 -1.26 -4.52 105.19 106.30 1xk4 n GLY 24 Ca -0.05 -0.30 -0.42 0.00 0.00 0.00 0.00 46.02 45.25 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 6.94 0.00 1.61 3.84 -1.26 -4.91 114.94 117.16 1xk4 s ASN 25 Ca 0.00 2.15 0.26 0.00 0.21 0.00 0.00 52.86 55.49 1xk4 s ASN 25 Cb 0.00 -2.58 1.58 0.00 -0.55 0.00 0.00 41.25 39.70 1xk4 s ASN 25 CO 0.00 -0.59 1.94 0.49 -2.79 0.00 0.00 177.10 176.16 1xk4 n PHE 26 N 4.20 0.00 -1.05 0.43 3.72 -1.26 -1.97 117.46 121.53 1xk4 n PHE 26 Ca 0.11 0.00 0.04 0.00 -0.05 0.00 0.00 57.45 57.55 1xk4 n PHE 26 Cb 0.44 0.00 0.28 0.00 -0.94 0.00 0.00 39.48 39.26 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 -0.98 1.37 -3.90 1.38 8.25 -1.26 -4.57 115.22 115.51 1xk4 n HIS 27 Ca 0.20 -1.00 -0.13 0.00 -0.26 0.00 0.00 57.72 56.52 1xk4 n HIS 27 Cb 0.09 -0.43 -0.14 0.00 1.12 0.00 0.00 29.99 30.63 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 -2.91 0.09 -0.25 -1.41 0.00 -0.83 -4.46 121.76 111.99 1xk4 s ALA 28 Ca 0.46 0.02 -0.04 0.00 0.00 0.00 0.00 51.96 52.41 1xk4 s ALA 28 Cb 0.38 -0.07 0.01 0.00 0.00 0.00 0.00 23.12 23.43 1xk4 s ALA 28 CO 0.09 -0.01 -0.01 0.08 0.00 0.00 0.00 175.76 175.92 1xk4 s VAL 29 N 0.20 3.39 0.88 0.00 1.01 -0.51 -4.44 120.40 120.92 1xk4 s VAL 29 Ca -0.02 -0.72 -0.11 0.00 0.00 0.00 0.00 61.98 61.13 1xk4 s VAL 29 Cb -0.03 -2.66 0.17 0.00 0.00 0.00 0.00 36.38 33.86 1xk4 s VAL 29 CO -0.01 0.25 1.22 -0.31 0.00 0.00 0.00 175.10 176.25 1xk4 s TYR 30 N 1.44 1.76 0.15 5.22 2.02 -1.26 -0.67 117.35 126.00 1xk4 s TYR 30 Ca 0.03 0.21 -0.16 0.00 -0.37 0.00 0.00 57.07 56.78 1xk4 s TYR 30 Cb -0.16 -3.75 0.01 0.00 -0.40 0.00 0.00 41.96 37.65 1xk4 s TYR 30 CO -0.02 -2.29 1.78 -0.09 -1.57 0.00 0.00 175.55 173.35 1xk4 h ARG 31 N -1.27 0.54 -0.49 -0.62 2.43 -1.99 -0.03 114.38 112.93 1xk4 h ARG 31 Ca -0.43 -0.05 -0.06 0.00 -0.81 0.00 0.00 59.98 58.64 1xk4 h ARG 31 Cb 1.25 -0.11 -0.02 0.00 -0.42 0.00 0.00 29.97 30.67 1xk4 h ARG 31 CO 0.42 0.40 0.07 0.38 -1.51 0.00 0.00 179.97 179.72 1xk4 h ASP 32 N 0.52 0.73 -0.50 -3.80 2.03 -1.98 -1.88 116.42 111.54 1xk4 h ASP 32 Ca 0.14 -0.15 -0.10 0.00 -0.73 0.00 0.00 57.03 56.20 1xk4 h ASP 32 Cb 0.00 -0.19 -0.02 0.00 -0.83 0.00 0.00 39.33 38.29 1xk4 h ASP 32 CO -0.03 0.76 -0.05 0.44 -1.03 0.00 0.00 179.24 179.33 1xk4 h ASP 33 N 0.74 0.95 -0.86 4.15 3.32 -1.80 -2.35 116.42 120.56 1xk4 h ASP 33 Ca 0.16 -0.28 -0.01 0.00 0.02 0.00 0.00 57.03 56.92 1xk4 h ASP 33 Cb 0.36 -0.26 -0.04 0.00 0.22 0.00 0.00 39.33 39.61 1xk4 h ASP 33 CO 0.01 1.03 0.49 0.25 -1.72 0.00 0.00 179.24 179.30 1xk4 h LEU 34 N 0.87 1.06 -0.43 1.55 5.85 -0.61 0.28 115.31 123.87 1xk4 h LEU 34 Ca 0.15 -0.08 0.02 0.00 0.84 0.00 0.00 57.88 58.81 1xk4 h LEU 34 Cb 0.58 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.32 1xk4 h LEU 34 CO 0.04 0.83 0.25 0.50 -0.34 0.00 0.00 178.44 179.72 1xk4 h LYS 35 N 1.20 0.49 -0.50 1.25 3.64 -0.99 -0.41 116.57 121.25 1xk4 h LYS 35 Ca 0.31 -0.03 -0.00 0.00 -1.27 0.00 0.00 60.65 59.65 1xk4 h LYS 35 Cb -0.01 -0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 31.68 1xk4 h LYS 35 CO -0.05 0.33 0.30 0.87 -2.27 0.00 0.00 179.45 178.62 1xk4 h LYS 36 N 0.51 0.68 -0.42 1.90 1.57 -1.08 -0.31 116.57 119.42 1xk4 h LYS 36 Ca 0.17 -0.06 0.07 0.00 -1.87 0.00 0.00 60.65 58.96 1xk4 h LYS 36 Cb 0.02 -0.14 -0.06 0.00 0.08 0.00 0.00 32.23 32.13 1xk4 h LYS 36 CO -0.08 0.50 0.08 1.25 -0.57 0.00 0.00 179.45 180.63 1xk4 h LEU 37 N 0.67 0.00 -0.29 2.94 6.46 -0.35 -0.70 115.31 124.04 1xk4 h LEU 37 Ca 0.18 0.07 -0.19 0.00 -0.12 0.00 0.00 57.88 57.82 1xk4 h LEU 37 Cb -0.01 0.10 0.00 0.00 -0.73 0.00 0.00 40.66 40.03 1xk4 h LEU 37 CO -0.03 0.04 -0.58 -0.07 -0.62 0.00 0.00 178.44 177.17 1xk4 h LEU 38 N 0.21 0.95 -1.16 2.25 3.38 -0.88 0.43 115.31 120.49 1xk4 h LEU 38 Ca 0.20 -0.53 0.00 0.00 0.09 0.00 0.00 57.88 57.65 1xk4 h LEU 38 Cb 0.25 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.69 1xk4 h LEU 38 CO -0.27 1.33 0.52 -0.33 0.09 0.00 0.00 178.44 179.78 1xk4 h GLU 39 N 0.64 1.08 0.03 1.13 5.08 -0.85 -2.60 114.58 119.10 1xk4 h GLU 39 Ca 0.00 -0.08 -0.33 0.00 -1.00 0.00 0.00 59.36 57.96 1xk4 h GLU 39 Cb 1.19 -0.24 -0.05 0.00 0.50 0.00 0.00 28.75 30.16 1xk4 h GLU 39 CO 0.13 0.73 -1.93 2.41 -1.00 0.00 0.00 179.01 179.35 1xk4 n THR 40 N -4.40 1.62 -0.02 1.13 -1.04 -0.29 -4.57 114.28 106.71 1xk4 n THR 40 Ca 0.09 -0.76 0.05 0.00 -2.04 0.00 0.00 64.05 61.39 1xk4 n THR 40 Cb 0.04 -1.16 -0.13 0.00 -1.82 0.00 0.00 70.33 67.26 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 0.73 -4.25 -2.82 -0.58 0.15 -5.04 120.64 105.69 1xk4 n GLU 41 Ca -0.25 -0.12 -0.28 0.00 -0.42 0.00 0.00 57.16 56.10 1xk4 n GLU 41 Cb 1.06 -1.40 -0.09 0.00 -0.57 0.00 0.00 31.44 30.44 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 -4.15 4.39 0.78 1.62 1.04 -0.98 -5.03 113.70 111.37 1xk4 s SER 42 Ca -0.06 -0.49 -0.12 0.00 0.48 0.00 0.00 55.95 55.76 1xk4 s SER 42 Cb 0.09 -0.81 0.06 0.00 0.10 0.00 0.00 66.02 65.47 1xk4 s SER 42 CO 0.68 0.12 1.10 -2.16 0.98 0.00 0.00 173.24 173.97 1xk4 s PRO 43 N -2.65 2.19 0.40 4.02 0.04 -1.26 -4.73 135.00 133.01 1xk4 s PRO 43 Ca 0.24 0.55 0.14 0.00 0.04 0.00 0.00 61.00 61.97 1xk4 s PRO 43 Cb -0.10 -1.94 1.00 0.00 0.04 0.00 0.00 34.50 33.50 1xk4 s PRO 43 CO 0.15 -1.52 1.88 0.37 0.04 0.00 0.00 177.00 177.92 1xk4 h GLN 44 N -1.01 0.48 0.00 4.56 5.75 -1.98 -0.52 115.11 122.38 1xk4 h GLN 44 Ca -0.47 -0.03 0.00 0.00 -0.15 0.00 0.00 58.65 58.00 1xk4 h GLN 44 Cb 1.27 -0.11 0.00 0.00 1.07 0.00 0.00 27.48 29.71 1xk4 h GLN 44 CO 0.61 0.31 0.00 0.10 -2.65 0.00 0.00 178.83 177.20 1xk4 h TYR 45 N 0.49 0.00 0.03 3.99 -0.00 -2.00 0.12 116.97 119.60 1xk4 h TYR 45 Ca 0.42 0.00 -0.31 0.00 0.00 0.00 0.00 58.73 58.84 1xk4 h TYR 45 Cb 0.91 0.00 -0.04 0.00 0.00 0.00 0.00 36.73 37.60 1xk4 h TYR 45 CO -0.00 0.00 -1.72 -0.89 -0.00 0.00 0.00 178.16 175.55 1xk4 n ILE 46 N -2.32 1.59 -0.12 -0.90 2.08 -0.31 -4.34 119.36 115.03 1xk4 n ILE 46 Ca 0.03 -0.26 0.14 0.00 0.56 0.00 0.00 62.75 63.23 1xk4 n ILE 46 Cb 0.32 -1.91 0.51 0.00 -0.75 0.00 0.00 39.64 37.81 1xk4 n ILE 46 CO 0.00 0.00 0.00 0.03 0.56 0.00 0.00 176.55 177.14 1xk4 h ARG 47 N -0.71 0.38 0.00 0.38 3.08 -1.04 -2.92 114.38 113.54 1xk4 h ARG 47 Ca -0.44 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 59.59 1xk4 h ARG 47 Cb 1.55 -0.09 0.00 0.00 0.08 0.00 0.00 29.97 31.52 1xk4 h ARG 47 CO -0.18 0.25 0.00 1.57 -1.07 0.00 0.00 179.97 180.54 1xk4 h LYS 48 N 0.39 0.00 0.00 0.04 2.10 -1.17 -0.52 116.57 117.41 1xk4 h LYS 48 Ca 0.32 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.95 1xk4 h LYS 48 Cb 0.71 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 32.04 1xk4 h LYS 48 CO -0.09 0.00 -0.10 -0.22 -2.00 0.00 0.00 179.45 177.04 1xk4 h LYS 49 N 0.00 0.00 0.00 0.07 3.64 -1.77 -3.48 116.57 115.03 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 0.23 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.05 1xk4 h LYS 49 CO 0.00 0.10 0.00 0.41 -2.27 0.00 0.00 179.45 177.69 1xk4 n GLY 50 N -1.20 2.16 0.35 5.01 0.00 -0.20 -4.55 105.19 106.75 1xk4 n GLY 50 Ca -0.03 -1.54 -0.05 0.00 0.00 0.00 0.00 46.02 44.40 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 1.07 -0.46 4.61 0.00 -1.94 -1.81 119.26 120.72 1xk4 h ALA 51 Ca 0.00 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 54.70 1xk4 h ALA 51 Cb 0.00 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.44 1xk4 h ALA 51 CO 0.00 0.67 0.19 -0.44 0.00 0.00 0.00 179.25 179.66 1xk4 h ASP 52 N 1.19 0.64 -0.65 0.00 3.32 -1.94 0.66 116.42 119.63 1xk4 h ASP 52 Ca 0.28 -0.17 -0.05 0.00 0.02 0.00 0.00 57.03 57.11 1xk4 h ASP 52 Cb 0.17 -0.17 -0.03 0.00 0.22 0.00 0.00 39.33 39.53 1xk4 h ASP 52 CO -0.03 0.63 0.21 0.58 -1.72 0.00 0.00 179.24 178.92 1xk4 h VAL 53 N 0.61 1.25 -0.45 -1.35 2.07 -1.77 -1.67 116.25 114.94 1xk4 h VAL 53 Ca 0.15 -0.84 -0.03 0.00 0.82 0.00 0.00 66.70 66.81 1xk4 h VAL 53 Cb 0.19 0.56 -0.02 0.00 -1.52 0.00 0.00 31.29 30.50 1xk4 h VAL 53 CO -0.01 0.32 0.18 -0.50 0.02 0.00 0.00 177.57 177.58 1xk4 h TRP 54 N 0.94 0.69 -0.72 1.57 4.06 -1.16 -1.99 115.95 119.33 1xk4 h TRP 54 Ca 0.21 -0.05 0.05 0.00 2.06 0.00 0.00 58.89 61.16 1xk4 h TRP 54 Cb 0.28 -0.21 -0.05 0.00 -1.00 0.00 0.00 29.16 28.18 1xk4 h TRP 54 CO 0.02 0.59 0.43 0.35 -3.56 0.00 0.00 178.44 176.27 1xk4 h PHE 55 N 0.58 0.79 -0.55 0.49 3.57 -0.53 0.60 116.94 121.89 1xk4 h PHE 55 Ca 0.15 0.03 -0.10 0.00 3.53 0.00 0.00 57.97 61.57 1xk4 h PHE 55 Cb 0.20 -0.25 -0.02 0.00 2.79 0.00 0.00 35.95 38.67 1xk4 h PHE 55 CO 0.00 0.40 -0.05 -0.22 -2.23 0.00 0.00 178.31 176.22 1xk4 h LYS 56 N 0.79 1.00 -0.63 1.11 3.64 -1.22 -0.64 116.57 120.62 1xk4 h LYS 56 Ca 0.31 -0.34 -0.05 0.00 -1.27 0.00 0.00 60.65 59.30 1xk4 h LYS 56 Cb 0.14 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 31.86 1xk4 h LYS 56 CO -0.16 1.02 0.19 1.49 -2.27 0.00 0.00 179.45 179.72 1xk4 h GLU 57 N 0.88 0.96 0.00 1.90 4.81 -0.59 -3.27 114.58 119.28 1xk4 h GLU 57 Ca 0.15 -0.19 -0.21 0.00 -0.13 0.00 0.00 59.36 58.98 1xk4 h GLU 57 Cb 0.60 -0.15 -0.03 0.00 0.63 0.00 0.00 28.75 29.80 1xk4 h GLU 57 CO 0.04 0.83 -1.17 -0.07 -0.73 0.00 0.00 179.01 177.91 1xk4 h LEU 58 N 0.93 0.00 -7.30 1.64 3.38 -0.69 -3.41 115.31 109.85 1xk4 h LEU 58 Ca 0.21 0.00 -0.70 0.00 0.09 0.00 0.00 57.88 57.48 1xk4 h LEU 58 Cb 0.27 0.00 -0.09 0.00 0.09 0.00 0.00 40.66 40.93 1xk4 h LEU 58 CO -0.01 0.87 2.27 -0.67 0.09 0.00 0.00 178.44 180.99 1xk4 n ASP 59 N -3.19 4.75 -0.29 -0.43 2.03 -0.27 -4.78 116.55 114.38 1xk4 n ASP 59 Ca -0.06 -2.93 -0.06 0.00 0.52 0.00 0.00 54.79 52.27 1xk4 n ASP 59 Cb 0.92 -1.68 0.07 0.00 -0.72 0.00 0.00 41.12 39.71 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 4.92 1.26 -0.24 5.18 1.08 -1.84 -2.19 117.51 125.68 1xk4 h ILE 60 Ca 0.45 -0.79 0.00 0.00 -0.39 0.00 0.00 64.86 64.13 1xk4 h ILE 60 Cb 0.80 0.29 0.00 0.00 -3.07 0.00 0.00 36.82 34.84 1xk4 h ILE 60 CO 1.54 0.33 0.00 -0.46 -0.69 0.00 0.00 178.15 178.86 1xk4 n ASN 61 N -4.30 1.76 -4.20 1.72 6.94 -1.26 -4.96 115.26 110.97 1xk4 n ASN 61 Ca 0.07 -1.82 -0.29 0.00 -0.02 0.00 0.00 54.58 52.52 1xk4 n ASN 61 Cb 0.17 -0.16 -0.07 0.00 -2.36 0.00 0.00 39.78 37.36 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 0.41 -1.70 0.15 5.53 -2.24 -0.83 -4.88 114.28 110.72 1xk4 n THR 62 Ca 0.15 -0.50 0.11 0.00 -2.27 0.00 0.00 64.05 61.53 1xk4 n THR 62 Cb 0.32 -1.56 0.21 0.00 -2.10 0.00 0.00 70.33 67.20 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 3.38 0.00 3.42 5.75 -1.26 -4.97 116.55 119.95 1xk4 n ASP 63 Ca -0.32 -1.96 0.00 0.00 -0.01 0.00 0.00 54.79 52.50 1xk4 n ASP 63 Cb 0.70 -0.27 0.00 0.00 -1.03 0.00 0.00 41.12 40.52 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 1.35 0.50 3.28 6.12 0.00 -1.26 -5.05 105.19 110.13 1xk4 n GLY 64 Ca 0.18 -0.68 -0.09 0.00 0.00 0.00 0.00 46.02 45.43 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 -0.15 -0.31 4.61 0.00 -1.26 -4.45 121.76 118.20 1xk4 s ALA 65 Ca 0.00 -0.72 -0.07 0.00 0.00 0.00 0.00 51.96 51.17 1xk4 s ALA 65 Cb 0.00 0.68 0.02 0.00 0.00 0.00 0.00 23.12 23.82 1xk4 s ALA 65 CO 0.00 -0.58 0.09 0.08 0.00 0.00 0.00 175.76 175.35 1xk4 s VAL 66 N -3.91 3.93 0.87 0.00 1.01 0.15 -4.68 120.40 117.77 1xk4 s VAL 66 Ca 0.11 -0.84 -0.08 0.00 0.00 0.00 0.00 61.98 61.17 1xk4 s VAL 66 Cb 0.04 -3.09 0.19 0.00 0.00 0.00 0.00 36.38 33.51 1xk4 s VAL 66 CO -0.06 -0.01 1.19 0.54 0.00 0.00 0.00 175.10 176.76 1xk4 s ASN 67 N 1.47 3.50 0.12 3.32 2.20 -1.26 -1.43 114.94 122.86 1xk4 s ASN 67 Ca 0.01 -0.18 -0.15 0.00 -0.94 0.00 0.00 52.86 51.60 1xk4 s ASN 67 Cb -0.18 0.08 -0.02 0.00 -2.00 0.00 0.00 41.25 39.12 1xk4 s ASN 67 CO 0.03 -2.45 1.57 0.15 -2.94 0.00 0.00 177.10 173.45 1xk4 h PHE 68 N -1.18 0.77 -0.24 1.54 3.57 -2.00 0.50 116.94 119.90 1xk4 h PHE 68 Ca -0.39 -0.13 -0.06 0.00 3.53 0.00 0.00 57.97 60.92 1xk4 h PHE 68 Cb 1.24 -0.20 -0.01 0.00 2.79 0.00 0.00 35.95 39.76 1xk4 h PHE 68 CO -0.88 0.78 -0.10 -0.56 -2.23 0.00 0.00 178.31 175.32 1xk4 h GLN 69 N 0.53 0.39 -0.48 1.11 3.07 -1.97 -1.30 115.11 116.45 1xk4 h GLN 69 Ca 0.11 -0.09 -0.03 0.00 0.09 0.00 0.00 58.65 58.73 1xk4 h GLN 69 Cb 0.48 -0.05 -0.02 0.00 0.08 0.00 0.00 27.48 27.97 1xk4 h GLN 69 CO 0.02 0.50 0.19 0.93 0.09 0.00 0.00 178.83 180.55 1xk4 h GLU 70 N 0.36 0.73 -0.74 0.06 5.08 -1.78 -2.88 114.58 115.40 1xk4 h GLU 70 Ca 0.07 -0.14 0.10 0.00 -1.00 0.00 0.00 59.36 58.40 1xk4 h GLU 70 Cb 0.41 -0.12 -0.05 0.00 0.50 0.00 0.00 28.75 29.49 1xk4 h GLU 70 CO 0.02 0.66 0.49 0.35 -1.00 0.00 0.00 179.01 179.53 1xk4 h PHE 71 N 0.64 0.68 0.00 4.33 3.57 0.16 -1.24 116.94 125.08 1xk4 h PHE 71 Ca 0.16 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.67 1xk4 h PHE 71 Cb 0.21 -0.22 -0.00 0.00 2.79 0.00 0.00 35.95 38.73 1xk4 h PHE 71 CO 0.01 0.31 -0.04 -0.07 -2.23 0.00 0.00 178.31 176.29 1xk4 h LEU 72 N 0.63 0.00 -0.22 0.59 3.38 -1.05 -1.03 115.31 117.61 1xk4 h LEU 72 Ca 0.35 0.00 0.02 0.00 0.09 0.00 0.00 57.88 58.33 1xk4 h LEU 72 Cb 0.50 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.23 1xk4 h LEU 72 CO -0.12 0.04 0.08 0.40 0.09 0.00 0.00 178.44 178.93 1xk4 h ILE 73 N 0.00 0.96 -0.41 1.22 2.04 -1.28 -0.65 117.51 119.39 1xk4 h ILE 73 Ca -0.00 -0.07 0.06 0.00 1.00 0.00 0.00 64.86 65.85 1xk4 h ILE 73 Cb 0.13 0.75 -0.05 0.00 -0.74 0.00 0.00 36.82 36.91 1xk4 h ILE 73 CO 0.01 0.04 0.12 0.25 0.00 0.00 0.00 178.15 178.56 1xk4 h LEU 74 N 0.19 0.09 -0.66 1.44 5.85 -1.32 -1.53 115.31 119.38 1xk4 h LEU 74 Ca 0.09 0.06 -0.00 0.00 0.84 0.00 0.00 57.88 58.87 1xk4 h LEU 74 Cb 0.05 0.06 -0.03 0.00 0.37 0.00 0.00 40.66 41.10 1xk4 h LEU 74 CO -0.08 0.09 0.40 0.58 -0.34 0.00 0.00 178.44 179.09 1xk4 h VAL 75 N 0.27 1.19 0.02 1.05 2.07 -1.14 0.85 116.25 120.55 1xk4 h VAL 75 Ca 0.20 -0.40 0.00 0.00 0.82 0.00 0.00 66.70 67.32 1xk4 h VAL 75 Cb 0.21 0.27 -0.00 0.00 -1.52 0.00 0.00 31.29 30.24 1xk4 h VAL 75 CO -0.22 0.19 -0.02 0.40 0.02 0.00 0.00 177.57 177.94 1xk4 h ILE 76 N 0.89 0.95 -0.67 4.57 2.04 -0.99 0.11 117.51 124.42 1xk4 h ILE 76 Ca 0.24 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 66.02 1xk4 h ILE 76 Cb -0.04 0.95 -0.03 0.00 -0.74 0.00 0.00 36.82 36.96 1xk4 h ILE 76 CO -0.05 0.00 0.14 0.11 0.00 0.00 0.00 178.15 178.35 1xk4 h LYS 77 N -0.05 1.09 -0.99 2.37 1.57 -0.93 -0.50 116.57 119.14 1xk4 h LYS 77 Ca 0.00 -0.28 0.01 0.00 -1.87 0.00 0.00 60.65 58.52 1xk4 h LYS 77 Cb 0.04 -0.14 -0.05 0.00 0.08 0.00 0.00 32.23 32.17 1xk4 h LYS 77 CO -0.01 0.99 0.65 0.52 -0.57 0.00 0.00 179.45 181.03 1xk4 h MET 78 N 1.02 1.30 0.12 3.15 2.86 -0.71 -0.97 114.93 121.70 1xk4 h MET 78 Ca 0.21 -0.08 -0.01 0.00 -2.06 0.00 0.00 59.70 57.76 1xk4 h MET 78 Cb 0.40 -0.29 0.00 0.00 0.06 0.00 0.00 31.60 31.77 1xk4 h MET 78 CO 0.01 0.86 -0.06 0.78 1.06 0.00 0.00 176.91 179.56 1xk4 h GLY 79 N 1.33 -0.17 0.83 8.32 0.00 0.02 -1.19 103.07 112.23 1xk4 h GLY 79 Ca 0.36 0.06 0.03 0.00 0.00 0.00 0.00 47.33 47.78 1xk4 h GLY 79 CO -0.08 -0.06 0.25 -2.08 0.00 0.00 0.00 176.54 174.57 1xk4 h VAL 80 N -0.38 1.01 -0.39 4.60 2.07 -1.04 0.20 116.25 122.32 1xk4 h VAL 80 Ca -0.02 -0.17 -0.01 0.00 0.82 0.00 0.00 66.70 67.32 1xk4 h VAL 80 Cb 0.31 0.47 -0.02 0.00 -1.52 0.00 0.00 31.29 30.53 1xk4 h VAL 80 CO 0.03 0.09 0.20 0.00 0.02 0.00 0.00 177.57 177.91 1xk4 h ALA 81 N 1.22 0.50 -0.77 1.67 0.00 -1.16 -1.53 119.26 119.19 1xk4 h ALA 81 Ca 0.19 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.98 1xk4 h ALA 81 Cb 0.06 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.66 1xk4 h ALA 81 CO -0.11 0.05 0.38 0.00 0.00 0.00 0.00 179.25 179.57 1xk4 h ALA 82 N 1.05 0.99 -0.26 0.00 0.00 -0.87 -1.24 119.26 118.94 1xk4 h ALA 82 Ca 0.14 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1xk4 h ALA 82 Cb 0.09 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1xk4 h ALA 82 CO -0.02 0.55 0.15 1.25 0.00 0.00 0.00 179.25 181.18 1xk4 h HIS 83 N 1.08 0.35 -0.51 0.00 6.17 -0.81 0.28 115.15 121.71 1xk4 h HIS 83 Ca 0.26 -0.01 0.08 0.00 0.71 0.00 0.00 60.37 61.42 1xk4 h HIS 83 Cb 0.11 -0.11 -0.07 0.00 2.52 0.00 0.00 27.41 29.86 1xk4 h HIS 83 CO 0.01 0.28 0.12 0.87 0.71 0.00 0.00 177.93 179.92 1xk4 h LYS 84 N 0.32 0.26 -0.60 5.26 1.57 -0.84 -2.39 116.57 120.15 1xk4 h LYS 84 Ca 0.09 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.83 1xk4 h LYS 84 Cb 0.04 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.27 1xk4 h LYS 84 CO -0.02 0.17 0.28 0.87 -0.57 0.00 0.00 179.45 180.19 1xk4 h LYS 85 N 0.27 0.87 0.00 3.15 1.79 -0.85 -2.18 116.57 119.62 1xk4 h LYS 85 Ca 0.25 -0.13 0.00 0.00 -2.18 0.00 0.00 60.65 58.59 1xk4 h LYS 85 Cb 0.33 -0.15 0.00 0.00 -1.58 0.00 0.00 32.23 30.82 1xk4 h LYS 85 CO -0.31 0.71 0.00 -1.13 -1.08 0.00 0.00 179.45 177.64 1xk4 n SER 86 N -4.51 0.58 -2.88 0.86 3.41 0.05 -1.02 113.62 110.11 1xk4 n SER 86 Ca 0.04 0.72 -0.17 0.00 -0.26 0.00 0.00 58.87 59.19 1xk4 n SER 86 Cb 0.13 -0.81 -0.01 0.00 -0.26 0.00 0.00 64.21 63.26 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 -2.22 1.49 -0.30 7.33 1.44 -1.08 -5.10 115.22 116.77 1xk4 n HIS 87 Ca -0.00 -3.39 0.00 0.00 -2.01 0.00 0.00 57.72 52.32 1xk4 n HIS 87 Cb 0.10 -0.37 0.00 0.00 0.12 0.00 0.00 29.99 29.84 1xk4 n HIS 87 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92