#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xk4 n MET 5 N 0.00 2.57 -1.15 1.64 2.81 -1.26 -5.00 117.12 116.73 1xk4 n MET 5 Ca 0.00 0.93 -0.30 0.00 -1.81 0.00 0.00 57.70 56.52 1xk4 n MET 5 Cb 0.00 -2.75 0.15 0.00 -0.71 0.00 0.00 33.22 29.91 1xk4 n MET 5 CO 0.00 0.00 0.00 -1.54 1.51 0.00 0.00 175.97 175.94 1xk4 s SER 6 N 1.21 3.20 0.19 7.83 1.04 -1.26 -4.83 113.70 121.08 1xk4 s SER 6 Ca 0.77 1.46 -0.12 0.00 0.48 0.00 0.00 55.95 58.54 1xk4 s SER 6 Cb -0.56 -2.13 0.11 0.00 0.10 0.00 0.00 66.02 63.54 1xk4 s SER 6 CO 0.34 -2.81 1.85 -0.61 0.98 0.00 0.00 173.24 173.00 1xk4 h GLN 7 N -1.67 0.86 -0.54 4.02 4.15 -1.99 -0.59 115.11 119.35 1xk4 h GLN 7 Ca -0.51 -0.06 -0.03 0.00 0.77 0.00 0.00 58.65 58.82 1xk4 h GLN 7 Cb 1.29 -0.19 -0.02 0.00 0.21 0.00 0.00 27.48 28.77 1xk4 h GLN 7 CO 0.54 0.58 0.21 1.25 -1.93 0.00 0.00 178.83 179.48 1xk4 h LEU 8 N 0.88 0.76 -0.84 -2.39 5.85 -1.99 -1.36 115.31 116.21 1xk4 h LEU 8 Ca 0.24 -0.18 -0.00 0.00 0.84 0.00 0.00 57.88 58.78 1xk4 h LEU 8 Cb -0.08 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 40.71 1xk4 h LEU 8 CO -0.05 0.73 0.52 -0.33 -0.34 0.00 0.00 178.44 178.97 1xk4 h GLU 9 N 0.74 1.14 -0.73 1.25 5.08 -1.84 -0.91 114.58 119.30 1xk4 h GLU 9 Ca 0.18 -0.09 -0.04 0.00 -1.00 0.00 0.00 59.36 58.40 1xk4 h GLU 9 Cb 0.22 -0.24 -0.03 0.00 0.50 0.00 0.00 28.75 29.19 1xk4 h GLU 9 CO -0.01 0.79 0.30 0.00 -1.00 0.00 0.00 179.01 179.09 1xk4 h ARG 10 N 1.15 1.09 -0.40 2.33 3.08 -0.61 0.72 114.38 121.75 1xk4 h ARG 10 Ca 0.30 -0.19 -0.10 0.00 0.07 0.00 0.00 59.98 60.06 1xk4 h ARG 10 Cb -0.07 -0.18 -0.01 0.00 0.08 0.00 0.00 29.97 29.79 1xk4 h ARG 10 CO -0.06 0.89 -0.13 -0.91 -1.07 0.00 0.00 179.97 178.69 1xk4 h ASN 11 N 1.05 0.81 -0.77 7.04 2.35 -0.92 0.19 115.58 125.32 1xk4 h ASN 11 Ca 0.25 -0.38 -0.05 0.00 -0.55 0.00 0.00 56.30 55.57 1xk4 h ASN 11 Cb 0.20 -0.22 -0.03 0.00 0.05 0.00 0.00 38.32 38.31 1xk4 h ASN 11 CO -0.02 1.00 0.31 0.40 -1.65 0.00 0.00 177.43 177.47 1xk4 h ILE 12 N 0.60 1.26 -0.91 2.81 2.04 -0.92 -1.97 117.51 120.42 1xk4 h ILE 12 Ca 0.10 -0.82 0.01 0.00 1.00 0.00 0.00 64.86 65.15 1xk4 h ILE 12 Cb 0.67 0.35 -0.05 0.00 -0.74 0.00 0.00 36.82 37.05 1xk4 h ILE 12 CO 0.05 0.33 0.60 -0.08 0.00 0.00 0.00 178.15 179.05 1xk4 h GLU 13 N 1.12 1.20 -0.35 2.37 4.81 -0.54 -0.60 114.58 122.60 1xk4 h GLU 13 Ca 0.26 -0.07 0.02 0.00 -0.13 0.00 0.00 59.36 59.43 1xk4 h GLU 13 Cb 0.22 -0.27 -0.02 0.00 0.63 0.00 0.00 28.75 29.30 1xk4 h GLU 13 CO -0.02 0.79 0.19 1.15 -0.73 0.00 0.00 179.01 180.40 1xk4 h THR 14 N 1.24 1.02 -0.48 0.32 2.02 -0.60 0.59 112.91 117.02 1xk4 h THR 14 Ca 0.33 -0.14 0.04 0.00 0.77 0.00 0.00 66.41 67.42 1xk4 h THR 14 Cb -0.14 0.59 -0.04 0.00 -1.74 0.00 0.00 68.15 66.81 1xk4 h THR 14 CO -0.07 0.07 0.24 0.40 0.37 0.00 0.00 175.52 176.53 1xk4 h ILE 15 N 0.40 0.96 -0.43 3.11 2.04 -0.74 -0.91 117.51 121.94 1xk4 h ILE 15 Ca 0.14 -0.16 -0.07 0.00 1.00 0.00 0.00 64.86 65.77 1xk4 h ILE 15 Cb 0.02 0.45 -0.02 0.00 -0.74 0.00 0.00 36.82 36.53 1xk4 h ILE 15 CO -0.07 0.09 0.01 0.40 0.00 0.00 0.00 178.15 178.57 1xk4 h ILE 16 N 0.47 1.26 -0.03 -0.67 2.04 -0.63 -1.77 117.51 118.19 1xk4 h ILE 16 Ca 0.21 -1.01 -0.12 0.00 1.00 0.00 0.00 64.86 64.94 1xk4 h ILE 16 Cb 0.12 1.07 -0.01 0.00 -0.74 0.00 0.00 36.82 37.25 1xk4 h ILE 16 CO -0.15 0.35 -0.52 0.78 0.00 0.00 0.00 178.15 178.60 1xk4 h ASN 17 N 0.59 0.08 0.00 1.72 2.35 -0.78 -0.74 115.58 118.80 1xk4 h ASN 17 Ca 0.12 -0.04 -0.00 0.00 -0.55 0.00 0.00 56.30 55.84 1xk4 h ASN 17 Cb 0.47 -0.02 0.00 0.00 0.05 0.00 0.00 38.32 38.82 1xk4 h ASN 17 CO 0.02 0.59 -0.00 0.74 -1.65 0.00 0.00 177.43 177.12 1xk4 h THR 18 N 0.05 1.34 -0.62 2.81 2.02 -0.98 -1.92 112.91 115.61 1xk4 h THR 18 Ca -0.00 -1.01 0.13 0.00 0.77 0.00 0.00 66.41 66.29 1xk4 h THR 18 Cb 0.94 2.03 -0.12 0.00 -1.74 0.00 0.00 68.15 69.26 1xk4 h THR 18 CO 0.07 0.26 -0.11 0.15 0.37 0.00 0.00 175.52 176.26 1xk4 h PHE 19 N -0.44 -0.26 -0.29 3.16 3.57 -1.21 -2.76 116.94 118.72 1xk4 h PHE 19 Ca -0.00 0.05 -0.12 0.00 3.53 0.00 0.00 57.97 61.44 1xk4 h PHE 19 Cb 0.43 0.21 -0.01 0.00 2.79 0.00 0.00 35.95 39.37 1xk4 h PHE 19 CO 0.08 -0.25 -0.31 1.25 -2.23 0.00 0.00 178.31 176.85 1xk4 h HIS 20 N 0.03 0.70 -1.00 0.41 2.76 -1.05 -0.11 115.15 116.87 1xk4 h HIS 20 Ca 0.31 -0.17 0.19 0.00 -2.20 0.00 0.00 60.37 58.49 1xk4 h HIS 20 Cb 0.48 -0.16 -0.11 0.00 1.55 0.00 0.00 27.41 29.18 1xk4 h HIS 20 CO -0.47 0.84 0.61 0.37 -1.30 0.00 0.00 177.93 177.98 1xk4 h GLN 21 N 0.52 0.75 0.10 5.26 5.75 -1.04 -2.36 115.11 124.08 1xk4 h GLN 21 Ca 0.06 -0.04 -0.34 0.00 -0.15 0.00 0.00 58.65 58.17 1xk4 h GLN 21 Cb 0.79 -0.17 -0.02 0.00 1.07 0.00 0.00 27.48 29.15 1xk4 h GLN 21 CO 0.06 0.49 -1.87 0.66 -2.65 0.00 0.00 178.83 175.53 1xk4 n TYR 22 N -4.76 1.20 0.03 3.99 4.02 -1.04 -4.36 117.16 116.23 1xk4 n TYR 22 Ca 0.23 0.30 0.06 0.00 -0.01 0.00 0.00 57.90 58.47 1xk4 n TYR 22 Cb 0.57 -1.15 0.47 0.00 -0.02 0.00 0.00 39.34 39.21 1xk4 n TYR 22 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 176.86 176.51 1xk4 h SER 23 N -0.14 0.39 1.40 7.72 4.64 -0.84 -2.64 113.55 124.07 1xk4 h SER 23 Ca -0.41 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 60.90 1xk4 h SER 23 Cb 1.89 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 63.89 1xk4 h SER 23 CO 0.03 0.28 0.00 0.55 -0.87 0.00 0.00 176.83 176.81 1xk4 n VAL 24 N -4.48 0.58 0.14 0.95 3.14 -0.90 -3.88 118.33 113.87 1xk4 n VAL 24 Ca 0.03 -0.23 0.02 0.00 -2.96 0.00 0.00 64.34 61.20 1xk4 n VAL 24 Cb 0.10 -0.62 0.37 0.00 -1.06 0.00 0.00 33.84 32.63 1xk4 n VAL 24 CO 0.00 0.00 0.00 0.11 -6.46 0.00 0.00 176.83 170.48 1xk4 h LYS 25 N 0.00 0.17 -2.16 1.45 1.57 -1.67 -3.46 116.57 112.47 1xk4 h LYS 25 Ca 0.00 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.72 1xk4 h LYS 25 Cb 0.70 -0.02 -0.18 0.00 0.08 0.00 0.00 32.23 32.81 1xk4 h LYS 25 CO 0.00 0.40 0.28 -1.17 -0.57 0.00 0.00 179.45 178.39 1xk4 s LEU 26 N -8.56 -0.57 0.00 2.94 1.98 -1.25 -5.14 118.68 108.08 1xk4 s LEU 26 Ca -0.05 0.46 0.00 0.00 -2.89 0.00 0.00 54.13 51.65 1xk4 s LEU 26 Cb 0.15 2.40 0.00 0.00 0.66 0.00 0.00 46.19 49.40 1xk4 s LEU 26 CO 0.73 -0.64 0.00 0.61 -1.89 0.00 0.00 176.35 175.16 1xk4 n GLY 27 N 0.52 0.76 3.69 7.98 0.00 -1.26 -4.58 105.19 112.31 1xk4 n GLY 27 Ca -0.16 -0.75 -0.42 0.00 0.00 0.00 0.00 46.02 44.68 1xk4 n GLY 27 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1xk4 s HIS 28 N 0.00 2.48 -0.16 1.61 3.76 -1.26 -4.87 115.29 116.85 1xk4 s HIS 28 Ca 0.00 0.33 0.29 0.00 -0.15 0.00 0.00 55.06 55.53 1xk4 s HIS 28 Cb 0.00 -3.97 1.23 0.00 1.11 0.00 0.00 32.58 30.95 1xk4 s HIS 28 CO 0.00 -3.88 1.86 -1.00 -0.85 0.00 0.00 174.74 170.88 1xk4 h PRO 29 N 8.17 0.00 -0.21 8.40 0.13 -1.81 -3.00 132.00 143.67 1xk4 h PRO 29 Ca -0.43 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 1xk4 h PRO 29 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 1xk4 h PRO 29 CO 0.93 0.00 0.00 -3.47 -0.23 0.00 0.00 178.00 175.23 1xk4 n ASP 30 N -2.66 3.48 -4.21 1.44 4.64 -1.26 -2.80 116.55 115.18 1xk4 n ASP 30 Ca 0.01 -2.92 -0.15 0.00 -1.38 0.00 0.00 54.79 50.35 1xk4 n ASP 30 Cb 0.25 -0.48 -0.11 0.00 -1.04 0.00 0.00 41.12 39.74 1xk4 n ASP 30 CO 0.00 0.00 0.00 0.42 -0.82 0.00 0.00 177.20 176.80 1xk4 s THR 31 N -2.64 1.10 -0.29 5.18 -4.23 -1.13 -4.32 115.64 109.31 1xk4 s THR 31 Ca 0.38 -1.75 -0.19 0.00 -1.18 0.00 0.00 61.69 58.95 1xk4 s THR 31 Cb 0.30 -1.51 -0.02 0.00 1.34 0.00 0.00 72.50 72.61 1xk4 s THR 31 CO 0.08 -0.56 0.55 -0.76 -0.54 0.00 0.00 174.62 173.39 1xk4 s LEU 32 N -2.61 4.12 0.00 4.79 1.43 -0.28 -4.50 118.68 121.64 1xk4 s LEU 32 Ca 0.09 0.42 -0.19 0.00 -1.03 0.00 0.00 54.13 53.42 1xk4 s LEU 32 Cb -0.02 -2.70 0.27 0.00 0.03 0.00 0.00 46.19 43.77 1xk4 s LEU 32 CO 0.01 -0.37 1.24 -0.46 0.23 0.00 0.00 176.35 177.00 1xk4 n ASN 33 N 5.67 -1.01 -0.31 2.29 0.23 -1.26 -1.17 115.26 119.70 1xk4 n ASN 33 Ca -0.03 -1.34 -0.03 0.00 -0.53 0.00 0.00 54.58 52.65 1xk4 n ASN 33 Cb 0.49 -1.03 0.09 0.00 -2.08 0.00 0.00 39.78 37.25 1xk4 n ASN 33 CO 0.00 0.00 0.00 -0.61 -0.93 0.00 0.00 177.26 175.72 1xk4 h GLN 34 N 0.00 1.11 -0.40 -3.83 4.15 -1.99 -1.21 115.11 112.93 1xk4 h GLN 34 Ca -0.43 -0.07 -0.12 0.00 0.77 0.00 0.00 58.65 58.80 1xk4 h GLN 34 Cb 1.24 -0.25 -0.01 0.00 0.21 0.00 0.00 27.48 28.67 1xk4 h GLN 34 CO 0.29 0.73 -0.25 0.78 -1.93 0.00 0.00 178.83 178.46 1xk4 h GLY 35 N 1.14 0.89 0.81 2.39 0.00 -1.96 -1.36 103.07 104.98 1xk4 h GLY 35 Ca 0.32 -0.79 -0.02 0.00 0.00 0.00 0.00 47.33 46.84 1xk4 h GLY 35 CO -0.08 0.72 0.01 0.83 0.00 0.00 0.00 176.54 178.02 1xk4 h GLU 36 N 0.71 0.29 -0.41 4.80 5.08 -1.84 -1.78 114.58 121.43 1xk4 h GLU 36 Ca 0.09 -0.09 0.03 0.00 -1.00 0.00 0.00 59.36 58.39 1xk4 h GLU 36 Cb 0.78 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.97 1xk4 h GLU 36 CO 0.06 0.49 0.22 0.35 -1.00 0.00 0.00 179.01 179.13 1xk4 h PHE 37 N 0.06 0.40 -0.78 4.33 3.57 -1.16 -1.41 116.94 121.95 1xk4 h PHE 37 Ca 0.05 0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.62 1xk4 h PHE 37 Cb 0.35 -0.12 -0.06 0.00 2.79 0.00 0.00 35.95 38.91 1xk4 h PHE 37 CO 0.03 0.22 0.47 0.87 -2.23 0.00 0.00 178.31 177.67 1xk4 h LYS 38 N 0.44 0.85 -0.26 1.11 1.57 -1.17 -1.33 116.57 117.78 1xk4 h LYS 38 Ca 0.17 -0.05 -0.03 0.00 -1.87 0.00 0.00 60.65 58.87 1xk4 h LYS 38 Cb 0.06 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.16 1xk4 h LYS 38 CO -0.11 0.56 0.04 1.49 -0.57 0.00 0.00 179.45 180.86 1xk4 h GLU 39 N 0.88 0.43 -0.35 3.15 4.81 -1.02 -0.82 114.58 121.67 1xk4 h GLU 39 Ca 0.34 -0.12 -0.00 0.00 -0.13 0.00 0.00 59.36 59.44 1xk4 h GLU 39 Cb 0.14 -0.05 -0.02 0.00 0.63 0.00 0.00 28.75 29.46 1xk4 h GLU 39 CO -0.16 0.56 0.20 1.25 -0.73 0.00 0.00 179.01 180.13 1xk4 h LEU 40 N 0.24 0.42 -0.48 1.64 6.46 -1.03 -1.32 115.31 121.24 1xk4 h LEU 40 Ca 0.08 -0.07 -0.08 0.00 -0.12 0.00 0.00 57.88 57.69 1xk4 h LEU 40 Cb 0.34 -0.11 -0.02 0.00 -0.73 0.00 0.00 40.66 40.15 1xk4 h LEU 40 CO 0.01 0.37 -0.02 0.58 -0.62 0.00 0.00 178.44 178.75 1xk4 h VAL 41 N 0.44 1.26 -0.54 1.05 2.07 -1.12 0.28 116.25 119.69 1xk4 h VAL 41 Ca 0.12 -1.10 0.03 0.00 0.82 0.00 0.00 66.70 66.57 1xk4 h VAL 41 Cb 0.03 1.01 -0.04 0.00 -1.52 0.00 0.00 31.29 30.77 1xk4 h VAL 41 CO -0.02 0.38 0.33 -0.09 0.02 0.00 0.00 177.57 178.19 1xk4 h ARG 42 N 0.72 0.63 0.00 1.57 2.43 -0.90 -2.66 114.38 116.16 1xk4 h ARG 42 Ca 0.13 -0.04 -0.15 0.00 -0.81 0.00 0.00 59.98 59.11 1xk4 h ARG 42 Cb 0.54 -0.14 -0.02 0.00 -0.42 0.00 0.00 29.97 29.93 1xk4 h ARG 42 CO 0.03 0.41 -1.06 1.63 -1.51 0.00 0.00 179.97 179.47 1xk4 n LYS 43 N -4.78 0.52 0.00 0.20 5.02 -0.52 -3.95 118.16 114.65 1xk4 n LYS 43 Ca 0.04 0.52 0.12 0.00 -2.02 0.00 0.00 58.31 56.98 1xk4 n LYS 43 Cb 0.08 -1.70 0.33 0.00 -0.02 0.00 0.00 35.03 33.72 1xk4 n LYS 43 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 1xk4 n ASP 44 N -4.49 0.40 -1.16 4.39 8.00 0.96 -3.35 116.55 121.30 1xk4 n ASP 44 Ca -0.24 -0.09 0.02 0.00 0.71 0.00 0.00 54.79 55.19 1xk4 n ASP 44 Cb 0.53 0.09 0.12 0.00 -0.02 0.00 0.00 41.12 41.85 1xk4 n ASP 44 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1xk4 n LEU 45 N -1.49 2.39 0.27 0.64 4.77 -1.01 -4.85 117.00 117.71 1xk4 n LEU 45 Ca 0.06 -3.39 0.11 0.00 -0.03 0.00 0.00 56.01 52.76 1xk4 n LEU 45 Cb 0.34 -0.29 0.74 0.00 -2.33 0.00 0.00 43.42 41.87 1xk4 n LEU 45 CO 0.33 1.20 1.05 0.06 -1.33 0.00 0.00 177.39 178.70 1xk4 h GLN 46 N 1.23 0.00 0.00 3.23 3.07 -1.55 -0.57 115.11 120.52 1xk4 h GLN 46 Ca -0.03 0.00 -0.21 0.00 0.09 0.00 0.00 58.65 58.50 1xk4 h GLN 46 Cb 1.34 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 28.87 1xk4 h GLN 46 CO 0.13 0.05 -1.23 0.09 0.09 0.00 0.00 178.83 177.96 1xk4 n ASN 47 N -4.09 1.86 -0.24 0.06 3.02 -1.26 -3.53 115.26 111.08 1xk4 n ASN 47 Ca -0.03 0.45 0.03 0.00 -0.03 0.00 0.00 54.58 55.00 1xk4 n ASN 47 Cb 0.14 -0.94 0.26 0.00 -0.61 0.00 0.00 39.78 38.63 1xk4 n ASN 47 CO 0.00 0.00 0.00 -0.26 -2.62 0.00 0.00 177.26 174.38 1xk4 h PHE 48 N -1.00 0.94 -0.73 3.10 0.05 -1.91 -2.62 116.94 114.77 1xk4 h PHE 48 Ca -0.32 0.02 -0.51 0.00 3.82 0.00 0.00 57.97 60.98 1xk4 h PHE 48 Cb 1.20 -0.31 -0.34 0.00 2.00 0.00 0.00 35.95 38.49 1xk4 h PHE 48 CO 0.03 0.55 -0.35 1.28 -0.18 0.00 0.00 178.31 179.64 1xk4 n LEU 49 N -4.45 5.35 -0.04 1.54 4.77 -0.23 -4.81 117.00 119.13 1xk4 n LEU 49 Ca 0.10 -4.51 -0.09 0.00 -0.03 0.00 0.00 56.01 51.48 1xk4 n LEU 49 Cb 0.12 -0.52 -0.03 0.00 -2.33 0.00 0.00 43.42 40.66 1xk4 n LEU 49 CO 0.35 1.85 0.93 0.50 -1.33 0.00 0.00 177.39 179.68 1xk4 h LYS 50 N 1.95 0.20 -0.09 3.23 3.64 -1.51 -0.30 116.57 123.70 1xk4 h LYS 50 Ca 0.39 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.75 1xk4 h LYS 50 Cb 1.37 -0.04 -0.00 0.00 -0.41 0.00 0.00 32.23 33.14 1xk4 h LYS 50 CO 0.87 0.13 0.01 -0.22 -2.27 0.00 0.00 179.45 177.97 1xk4 h LYS 51 N 0.21 0.14 -0.98 1.90 3.64 -1.87 -3.18 116.57 116.43 1xk4 h LYS 51 Ca 0.08 -0.04 0.02 0.00 -1.27 0.00 0.00 60.65 59.45 1xk4 h LYS 51 Cb 0.03 -0.02 -0.05 0.00 -0.41 0.00 0.00 32.23 31.78 1xk4 h LYS 51 CO -0.06 0.35 0.65 0.93 -2.27 0.00 0.00 179.45 179.05 1xk4 h GLU 52 N -0.09 1.25 0.00 1.90 3.07 -1.91 -2.28 114.58 116.52 1xk4 h GLU 52 Ca 0.03 -0.08 0.00 0.00 -0.50 0.00 0.00 59.36 58.81 1xk4 h GLU 52 Cb 0.28 -0.28 0.00 0.00 -0.84 0.00 0.00 28.75 27.91 1xk4 h GLU 52 CO 0.00 0.83 0.00 0.09 -1.40 0.00 0.00 179.01 178.53 1xk4 n ASN 53 N -4.43 0.57 0.09 1.42 3.02 -0.13 -1.43 115.26 114.38 1xk4 n ASN 53 Ca 0.12 0.75 0.13 0.00 -0.03 0.00 0.00 54.58 55.55 1xk4 n ASN 53 Cb 0.05 -0.83 0.45 0.00 -0.61 0.00 0.00 39.78 38.84 1xk4 n ASN 53 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1xk4 n LYS 54 N -2.26 0.20 -3.81 3.52 5.02 -0.86 -4.54 118.16 115.44 1xk4 n LYS 54 Ca -0.01 0.23 -0.29 0.00 -2.02 0.00 0.00 58.31 56.22 1xk4 n LYS 54 Cb 0.06 -1.76 -0.16 0.00 -0.02 0.00 0.00 35.03 33.15 1xk4 n LYS 54 CO 0.00 0.00 0.00 1.21 -0.52 0.00 0.00 177.40 178.09 1xk4 s ASN 55 N -4.18 3.57 0.39 4.39 3.84 -0.51 -5.01 114.94 117.43 1xk4 s ASN 55 Ca 0.10 -1.20 0.13 0.00 0.21 0.00 0.00 52.86 52.10 1xk4 s ASN 55 Cb 0.12 -0.88 0.95 0.00 -0.55 0.00 0.00 41.25 40.90 1xk4 s ASN 55 CO 0.53 -0.32 1.88 -0.08 -2.79 0.00 0.00 177.10 176.32 1xk4 h GLU 56 N 8.09 0.52 -0.10 0.43 4.81 -1.80 -1.17 114.58 125.37 1xk4 h GLU 56 Ca -0.16 -0.03 -0.11 0.00 -0.13 0.00 0.00 59.36 58.93 1xk4 h GLU 56 Cb 1.07 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 30.32 1xk4 h GLU 56 CO 0.40 0.34 -0.43 0.87 -0.73 0.00 0.00 179.01 179.47 1xk4 h LYS 57 N 0.54 0.22 -0.71 1.92 1.57 -1.95 -1.39 116.57 116.77 1xk4 h LYS 57 Ca 0.43 -0.11 -0.05 0.00 -1.87 0.00 0.00 60.65 59.06 1xk4 h LYS 57 Cb 0.88 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.16 1xk4 h LYS 57 CO -0.18 0.62 0.27 0.28 -0.57 0.00 0.00 179.45 179.87 1xk4 h VAL 58 N 0.19 1.25 -0.39 0.50 2.07 -1.51 -1.46 116.25 116.89 1xk4 h VAL 58 Ca 0.01 -0.81 -0.12 0.00 0.82 0.00 0.00 66.70 66.61 1xk4 h VAL 58 Cb 0.84 0.44 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 1xk4 h VAL 58 CO 0.07 0.32 -0.20 0.40 0.02 0.00 0.00 177.57 178.18 1xk4 h ILE 59 N 1.03 1.28 -0.92 4.57 1.08 -1.14 -1.37 117.51 122.04 1xk4 h ILE 59 Ca 0.24 -1.34 0.06 0.00 -0.39 0.00 0.00 64.86 63.42 1xk4 h ILE 59 Cb 0.24 1.30 -0.06 0.00 -3.07 0.00 0.00 36.82 35.22 1xk4 h ILE 59 CO -0.02 0.45 0.58 -0.33 -0.69 0.00 0.00 178.15 178.15 1xk4 h GLU 60 N 0.64 1.04 -0.39 2.37 5.08 -1.16 -1.57 114.58 120.58 1xk4 h GLU 60 Ca 0.09 -0.06 -0.12 0.00 -1.00 0.00 0.00 59.36 58.26 1xk4 h GLU 60 Cb 0.76 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.77 1xk4 h GLU 60 CO 0.06 0.69 -0.22 1.25 -1.00 0.00 0.00 179.01 179.79 1xk4 h HIS 61 N 1.07 0.98 -0.34 4.33 2.76 -0.91 -1.36 115.15 121.67 1xk4 h HIS 61 Ca 0.40 -0.25 0.07 0.00 -2.20 0.00 0.00 60.37 58.39 1xk4 h HIS 61 Cb 0.15 -0.22 -0.07 0.00 1.55 0.00 0.00 27.41 28.81 1xk4 h HIS 61 CO -0.02 1.03 -0.15 0.82 -1.30 0.00 0.00 177.93 178.31 1xk4 h ILE 62 N 0.65 0.53 -0.37 6.26 2.04 -1.00 -0.68 117.51 124.94 1xk4 h ILE 62 Ca 0.08 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.96 1xk4 h ILE 62 Cb 0.78 0.53 -0.02 0.00 -0.74 0.00 0.00 36.82 37.37 1xk4 h ILE 62 CO 0.06 0.00 0.23 -0.03 0.00 0.00 0.00 178.15 178.41 1xk4 h MET 63 N -0.09 0.45 -0.64 2.37 4.05 -1.03 -2.41 114.93 117.64 1xk4 h MET 63 Ca 0.17 -0.03 0.06 0.00 -0.28 0.00 0.00 59.70 59.63 1xk4 h MET 63 Cb 0.35 -0.10 -0.06 0.00 -0.80 0.00 0.00 31.60 30.99 1xk4 h MET 63 CO -0.40 0.30 0.33 0.93 0.23 0.00 0.00 176.91 178.30 1xk4 h GLU 64 N 0.46 0.59 -0.84 0.39 5.08 -0.93 0.40 114.58 119.74 1xk4 h GLU 64 Ca 0.14 -0.04 0.05 0.00 -1.00 0.00 0.00 59.36 58.52 1xk4 h GLU 64 Cb -0.02 -0.13 -0.06 0.00 0.50 0.00 0.00 28.75 29.04 1xk4 h GLU 64 CO -0.06 0.39 0.52 -0.44 -1.00 0.00 0.00 179.01 178.43 1xk4 h ASP 65 N 0.61 0.84 1.08 1.42 3.45 -0.90 -2.95 116.42 119.97 1xk4 h ASP 65 Ca 0.29 0.01 -0.10 0.00 0.43 0.00 0.00 57.03 57.66 1xk4 h ASP 65 Cb 0.22 -0.17 -0.01 0.00 -0.56 0.00 0.00 39.33 38.81 1xk4 h ASP 65 CO -0.20 0.56 -0.49 -0.07 -1.57 0.00 0.00 179.24 177.47 1xk4 h LEU 66 N 0.98 0.00 -7.89 1.55 3.38 -0.85 -3.40 115.31 109.08 1xk4 h LEU 66 Ca 0.35 0.00 -0.59 0.00 0.09 0.00 0.00 57.88 57.73 1xk4 h LEU 66 Cb 0.10 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 40.78 1xk4 h LEU 66 CO -0.15 0.49 1.92 -0.62 0.09 0.00 0.00 178.44 180.17 1xk4 s ASP 67 N -6.48 6.38 0.32 -0.43 2.15 0.06 -4.80 116.67 113.87 1xk4 s ASP 67 Ca 0.01 -2.25 0.17 0.00 0.43 0.00 0.00 52.55 50.91 1xk4 s ASP 67 Cb 0.10 -2.58 0.19 0.00 -0.30 0.00 0.00 42.92 40.33 1xk4 s ASP 67 CO 0.72 -1.66 1.51 0.71 -0.17 0.00 0.00 175.17 176.28 1xk4 h THR 68 N 5.72 0.68 -0.36 1.71 1.35 -1.83 -2.18 112.91 118.01 1xk4 h THR 68 Ca 0.39 -1.90 0.00 0.00 -0.55 0.00 0.00 66.41 64.35 1xk4 h THR 68 Cb 0.89 2.29 0.00 0.00 -1.73 0.00 0.00 68.15 69.60 1xk4 h THR 68 CO 1.40 0.38 0.00 -0.46 -0.25 0.00 0.00 175.52 176.59 1xk4 n ASN 69 N -3.22 2.08 -3.85 5.36 6.94 -1.26 -4.97 115.26 116.33 1xk4 n ASN 69 Ca 0.02 -1.95 -0.26 0.00 -0.02 0.00 0.00 54.58 52.38 1xk4 n ASN 69 Cb 0.67 -0.24 0.01 0.00 -2.36 0.00 0.00 39.78 37.87 1xk4 n ASN 69 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1xk4 n ALA 70 N 0.62 -1.77 -0.24 -2.53 0.00 -0.82 -4.89 120.51 110.89 1xk4 n ALA 70 Ca 0.14 -0.08 0.06 0.00 0.00 0.00 0.00 53.44 53.55 1xk4 n ALA 70 Cb 0.34 -2.62 0.15 0.00 0.00 0.00 0.00 19.45 17.33 1xk4 n ALA 70 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 1xk4 n ASP 71 N -2.95 2.96 -1.28 0.00 5.75 -1.26 -4.97 116.55 114.79 1xk4 n ASP 71 Ca -0.19 -2.10 -0.14 0.00 -0.01 0.00 0.00 54.79 52.36 1xk4 n ASP 71 Cb 0.63 -0.25 -0.03 0.00 -1.03 0.00 0.00 41.12 40.43 1xk4 n ASP 71 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1xk4 n LYS 72 N 0.36 -1.01 -3.87 0.11 5.02 -1.26 -5.00 118.16 112.51 1xk4 n LYS 72 Ca 0.12 0.83 -0.11 0.00 -2.02 0.00 0.00 58.31 57.13 1xk4 n LYS 72 Cb 0.46 -5.00 -0.09 0.00 -0.02 0.00 0.00 35.03 30.38 1xk4 n LYS 72 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 1xk4 s GLN 73 N -3.86 0.54 -0.26 1.97 -0.21 -1.26 -4.20 119.66 112.38 1xk4 s GLN 73 Ca 0.00 -0.49 -0.07 0.00 0.02 0.00 0.00 55.36 54.82 1xk4 s GLN 73 Cb 0.00 0.22 -0.02 0.00 1.00 0.00 0.00 33.01 34.21 1xk4 s GLN 73 CO 0.00 -0.14 0.07 -0.51 -2.12 0.00 0.00 175.29 172.59 1xk4 s LEU 74 N -1.62 3.50 1.00 2.90 1.43 -0.31 -4.82 118.68 120.75 1xk4 s LEU 74 Ca -0.12 -0.30 -0.12 0.00 -1.03 0.00 0.00 54.13 52.56 1xk4 s LEU 74 Cb -0.05 -1.91 0.19 0.00 0.03 0.00 0.00 46.19 44.44 1xk4 s LEU 74 CO -0.00 -0.06 1.09 -0.94 0.23 0.00 0.00 176.35 176.67 1xk4 s SER 75 N 1.59 2.65 0.20 2.29 1.04 -1.26 -1.12 113.70 119.08 1xk4 s SER 75 Ca 0.06 1.22 -0.10 0.00 0.48 0.00 0.00 55.95 57.61 1xk4 s SER 75 Cb -0.15 -1.88 0.12 0.00 0.10 0.00 0.00 66.02 64.20 1xk4 s SER 75 CO 0.03 -3.12 1.77 0.15 0.98 0.00 0.00 173.24 173.05 1xk4 h PHE 76 N -1.89 1.05 -0.75 5.02 3.57 -2.00 -0.85 116.94 121.09 1xk4 h PHE 76 Ca -0.54 -0.06 0.14 0.00 3.53 0.00 0.00 57.97 61.03 1xk4 h PHE 76 Cb 1.33 -0.32 -0.09 0.00 2.79 0.00 0.00 35.95 39.65 1xk4 h PHE 76 CO 0.30 0.79 0.31 0.93 -2.23 0.00 0.00 178.31 178.41 1xk4 h GLU 77 N 1.00 0.45 -0.28 1.11 3.07 -1.96 0.66 114.58 118.62 1xk4 h GLU 77 Ca 0.24 -0.03 -0.12 0.00 -0.50 0.00 0.00 59.36 58.96 1xk4 h GLU 77 Cb 0.16 -0.10 -0.00 0.00 -0.84 0.00 0.00 28.75 27.97 1xk4 h GLU 77 CO -0.03 0.29 -0.27 0.93 -1.40 0.00 0.00 179.01 178.54 1xk4 h GLU 78 N 0.46 0.69 -0.40 2.33 5.08 -1.75 -3.24 114.58 117.74 1xk4 h GLU 78 Ca 0.41 -0.36 -0.09 0.00 -1.00 0.00 0.00 59.36 58.32 1xk4 h GLU 78 Cb 0.61 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.86 1xk4 h GLU 78 CO -0.39 0.97 -0.12 0.35 -1.00 0.00 0.00 179.01 178.82 1xk4 h PHE 79 N 0.43 0.78 0.00 4.33 3.57 -0.57 -3.02 116.94 122.46 1xk4 h PHE 79 Ca 0.05 -0.14 0.00 0.00 3.53 0.00 0.00 57.97 61.41 1xk4 h PHE 79 Cb 0.84 -0.20 0.00 0.00 2.79 0.00 0.00 35.95 39.38 1xk4 h PHE 79 CO 0.07 0.80 0.00 0.97 -2.23 0.00 0.00 178.31 177.92 1xk4 h ILE 80 N 0.65 0.00 -0.22 1.41 2.10 -0.91 -0.62 117.51 119.91 1xk4 h ILE 80 Ca 0.11 -0.27 -0.12 0.00 1.08 0.00 0.00 64.86 65.66 1xk4 h ILE 80 Cb 0.58 1.25 -0.01 0.00 -1.09 0.00 0.00 36.82 37.54 1xk4 h ILE 80 CO 0.04 0.00 -0.37 -0.03 -1.08 0.00 0.00 178.15 176.70 1xk4 h MET 81 N 0.00 0.49 -0.21 2.19 4.05 -1.65 -0.84 114.93 118.96 1xk4 h MET 81 Ca 0.00 -0.23 -0.02 0.00 -0.28 0.00 0.00 59.70 59.17 1xk4 h MET 81 Cb 0.27 -0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 31.06 1xk4 h MET 81 CO 0.00 0.79 0.06 1.25 0.23 0.00 0.00 176.91 179.25 1xk4 h LEU 82 N 0.41 0.31 -0.88 3.39 5.85 -1.25 -1.29 115.31 121.84 1xk4 h LEU 82 Ca 0.04 -0.20 0.05 0.00 0.84 0.00 0.00 57.88 58.61 1xk4 h LEU 82 Cb 0.84 -0.08 -0.06 0.00 0.37 0.00 0.00 40.66 41.73 1xk4 h LEU 82 CO 0.07 0.43 0.56 0.24 -0.34 0.00 0.00 178.44 179.40 1xk4 h MET 83 N 0.17 1.01 -0.47 1.25 2.86 -1.22 -1.05 114.93 117.48 1xk4 h MET 83 Ca 0.07 -0.06 -0.13 0.00 -2.06 0.00 0.00 59.70 57.52 1xk4 h MET 83 Cb 0.23 -0.23 -0.01 0.00 0.06 0.00 0.00 31.60 31.65 1xk4 h MET 83 CO -0.00 0.67 -0.20 0.00 1.06 0.00 0.00 176.91 178.43 1xk4 h ALA 84 N 1.40 0.74 -0.78 6.32 0.00 -0.94 -2.03 119.26 123.97 1xk4 h ALA 84 Ca 0.38 -0.38 0.01 0.00 0.00 0.00 0.00 54.91 54.91 1xk4 h ALA 84 Cb 0.12 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.71 1xk4 h ALA 84 CO -0.16 0.67 0.52 0.00 0.00 0.00 0.00 179.25 180.28 1xk4 h ARG 85 N 0.83 1.03 -0.01 0.00 3.08 -0.89 -1.52 114.38 116.89 1xk4 h ARG 85 Ca 0.11 -0.06 -0.20 0.00 0.07 0.00 0.00 59.98 59.90 1xk4 h ARG 85 Cb 0.77 -0.23 -0.01 0.00 0.08 0.00 0.00 29.97 30.58 1xk4 h ARG 85 CO 0.06 0.68 -0.86 -0.07 -1.07 0.00 0.00 179.97 178.72 1xk4 h LEU 86 N 1.06 0.29 -0.18 3.04 4.07 -0.93 -0.52 115.31 122.14 1xk4 h LEU 86 Ca 0.29 -0.23 -0.06 0.00 0.08 0.00 0.00 57.88 57.95 1xk4 h LEU 86 Cb -0.12 -0.09 -0.00 0.00 1.08 0.00 0.00 40.66 41.53 1xk4 h LEU 86 CO -0.06 1.02 -0.13 0.74 -1.08 0.00 0.00 178.44 178.93 1xk4 h THR 87 N 0.13 1.33 -0.10 0.22 2.02 -1.17 0.08 112.91 115.42 1xk4 h THR 87 Ca -0.04 -1.24 0.03 0.00 0.77 0.00 0.00 66.41 65.92 1xk4 h THR 87 Cb 1.47 1.75 -0.03 0.00 -1.74 0.00 0.00 68.15 69.61 1xk4 h THR 87 CO 0.13 0.37 -0.06 -0.25 0.37 0.00 0.00 175.52 176.08 1xk4 h TRP 88 N 0.06 -0.15 -0.88 3.16 2.91 -1.17 0.85 115.95 120.73 1xk4 h TRP 88 Ca 0.03 0.01 0.05 0.00 1.13 0.00 0.00 58.89 60.11 1xk4 h TRP 88 Cb 0.64 0.08 -0.06 0.00 -0.51 0.00 0.00 29.16 29.31 1xk4 h TRP 88 CO 0.07 -0.10 0.56 0.00 -1.03 0.00 0.00 178.44 177.94 1xk4 h ALA 89 N 1.03 1.18 -0.34 2.65 0.00 -0.93 0.48 119.26 123.32 1xk4 h ALA 89 Ca 0.06 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1xk4 h ALA 89 Cb 0.15 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1xk4 h ALA 89 CO -0.14 0.36 0.15 1.03 0.00 0.00 0.00 179.25 180.65 1xk4 h SER 90 N 1.05 0.46 -0.59 0.00 0.87 -0.60 -3.01 113.55 111.71 1xk4 h SER 90 Ca 0.37 -0.14 0.06 0.00 -1.23 0.00 0.00 61.79 60.84 1xk4 h SER 90 Cb 0.09 -0.12 -0.05 0.00 -0.44 0.00 0.00 62.40 61.88 1xk4 h SER 90 CO -0.15 0.47 0.30 -0.74 -0.53 0.00 0.00 176.83 176.18 1xk4 h HIS 91 N 0.41 0.54 0.00 2.24 -0.00 -0.23 -3.51 115.15 114.60 1xk4 h HIS 91 Ca 0.12 0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.51 1xk4 h HIS 91 Cb 0.15 -0.15 0.00 0.00 -0.00 0.00 0.00 27.41 27.40 1xk4 h HIS 91 CO -0.01 0.24 0.00 0.39 -0.00 0.00 0.00 177.93 178.54