#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xk4 s MET 5 N 0.00 4.22 0.87 1.64 1.75 -1.26 -5.00 119.30 121.52 1xk4 s MET 5 Ca 0.00 2.37 -0.12 0.00 -1.25 0.00 0.00 55.69 56.70 1xk4 s MET 5 Cb 0.00 -3.13 0.12 0.00 2.84 0.00 0.00 34.83 34.66 1xk4 s MET 5 CO 0.00 -0.57 1.11 -1.54 -0.65 0.00 0.00 175.02 173.37 1xk4 s SER 6 N 0.89 3.78 0.13 1.11 1.04 -1.26 -4.81 113.70 114.57 1xk4 s SER 6 Ca 0.67 1.23 -0.26 0.00 0.48 0.00 0.00 55.95 58.07 1xk4 s SER 6 Cb -0.44 -1.90 -0.04 0.00 0.10 0.00 0.00 66.02 63.74 1xk4 s SER 6 CO 0.36 -2.41 1.63 -0.61 0.98 0.00 0.00 173.24 173.18 1xk4 h GLN 7 N -1.40 -0.38 -0.58 4.02 4.15 -1.99 -0.83 115.11 118.10 1xk4 h GLN 7 Ca -0.49 0.03 0.05 0.00 0.77 0.00 0.00 58.65 59.00 1xk4 h GLN 7 Cb 1.30 0.09 -0.05 0.00 0.21 0.00 0.00 27.48 29.03 1xk4 h GLN 7 CO 0.59 -0.25 0.31 1.25 -1.93 0.00 0.00 178.83 178.80 1xk4 h LEU 8 N -0.40 0.46 -1.15 -2.39 5.85 -2.00 -1.58 115.31 114.12 1xk4 h LEU 8 Ca 0.08 0.03 -0.02 0.00 0.84 0.00 0.00 57.88 58.80 1xk4 h LEU 8 Cb 0.51 -0.06 -0.03 0.00 0.37 0.00 0.00 40.66 41.44 1xk4 h LEU 8 CO -0.27 0.31 0.32 -0.33 -0.34 0.00 0.00 178.44 178.13 1xk4 h GLU 9 N 0.60 0.91 -0.52 1.25 5.08 -1.85 -1.34 114.58 118.71 1xk4 h GLU 9 Ca 0.26 -0.12 -0.07 0.00 -1.00 0.00 0.00 59.36 58.43 1xk4 h GLU 9 Cb 0.14 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.20 1xk4 h GLU 9 CO -0.16 0.70 0.02 0.00 -1.00 0.00 0.00 179.01 178.57 1xk4 h ARG 10 N 0.91 0.86 -0.44 2.33 3.08 -0.75 -0.37 114.38 120.01 1xk4 h ARG 10 Ca 0.23 -0.23 -0.12 0.00 0.07 0.00 0.00 59.98 59.92 1xk4 h ARG 10 Cb 0.08 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.02 1xk4 h ARG 10 CO -0.03 0.85 -0.22 -0.91 -1.07 0.00 0.00 179.97 178.59 1xk4 h ASN 11 N 0.80 0.90 -0.34 7.04 2.35 -0.59 -0.60 115.58 125.14 1xk4 h ASN 11 Ca 0.16 -0.33 -0.07 0.00 -0.55 0.00 0.00 56.30 55.50 1xk4 h ASN 11 Cb 0.45 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 38.56 1xk4 h ASN 11 CO 0.02 1.08 -0.08 0.40 -1.65 0.00 0.00 177.43 177.20 1xk4 h ILE 12 N 0.76 1.28 -0.94 2.81 2.04 -1.17 -2.24 117.51 120.06 1xk4 h ILE 12 Ca 0.10 -1.13 0.01 0.00 1.00 0.00 0.00 64.86 64.85 1xk4 h ILE 12 Cb 0.76 1.31 -0.05 0.00 -0.74 0.00 0.00 36.82 38.10 1xk4 h ILE 12 CO 0.06 0.37 0.62 -0.08 0.00 0.00 0.00 178.15 179.12 1xk4 h GLU 13 N 0.44 1.24 -0.85 2.37 4.57 -0.88 -0.55 114.58 120.92 1xk4 h GLU 13 Ca 0.09 -0.07 0.02 0.00 -1.18 0.00 0.00 59.36 58.21 1xk4 h GLU 13 Cb 0.57 -0.28 -0.05 0.00 -0.16 0.00 0.00 28.75 28.84 1xk4 h GLU 13 CO 0.03 0.82 0.55 1.15 -1.18 0.00 0.00 179.01 180.38 1xk4 h THR 14 N 1.27 1.18 0.02 0.32 2.02 -0.83 -0.11 112.91 116.79 1xk4 h THR 14 Ca 0.34 -0.38 -0.00 0.00 0.77 0.00 0.00 66.41 67.14 1xk4 h THR 14 Cb -0.15 -0.02 0.00 0.00 -1.74 0.00 0.00 68.15 66.24 1xk4 h THR 14 CO -0.07 0.20 -0.01 0.40 0.37 0.00 0.00 175.52 176.41 1xk4 h ILE 15 N 1.11 1.07 -0.40 3.11 2.04 -0.66 -1.68 117.51 122.11 1xk4 h ILE 15 Ca 0.32 -0.27 -0.00 0.00 1.00 0.00 0.00 64.86 65.91 1xk4 h ILE 15 Cb -0.08 1.26 -0.02 0.00 -0.74 0.00 0.00 36.82 37.24 1xk4 h ILE 15 CO -0.09 0.07 0.24 0.40 0.00 0.00 0.00 178.15 178.78 1xk4 h ILE 16 N -0.14 1.13 -0.69 -0.67 2.04 -0.90 -1.33 117.51 116.94 1xk4 h ILE 16 Ca -0.00 -0.28 -0.07 0.00 1.00 0.00 0.00 64.86 65.51 1xk4 h ILE 16 Cb 0.13 0.60 -0.03 0.00 -0.74 0.00 0.00 36.82 36.78 1xk4 h ILE 16 CO 0.00 0.13 0.16 -1.13 0.00 0.00 0.00 178.15 177.31 1xk4 h ASN 17 N 0.52 1.05 -0.41 1.72 -1.24 -0.97 -0.83 115.58 115.43 1xk4 h ASN 17 Ca 0.14 -0.22 -0.04 0.00 0.71 0.00 0.00 56.30 56.88 1xk4 h ASN 17 Cb -0.01 -0.28 -0.02 0.00 0.73 0.00 0.00 38.32 38.75 1xk4 h ASN 17 CO -0.03 1.01 0.09 0.74 -1.29 0.00 0.00 177.43 177.95 1xk4 h THR 18 N 1.05 1.24 -0.33 -3.57 2.02 -1.08 0.19 112.91 112.41 1xk4 h THR 18 Ca 0.22 -0.83 0.05 0.00 0.77 0.00 0.00 66.41 66.62 1xk4 h THR 18 Cb 0.38 0.99 -0.04 0.00 -1.74 0.00 0.00 68.15 67.73 1xk4 h THR 18 CO 0.00 0.29 0.06 0.15 0.37 0.00 0.00 175.52 176.39 1xk4 h PHE 19 N 0.53 0.10 -0.84 3.16 3.57 -1.00 -2.81 116.94 119.66 1xk4 h PHE 19 Ca 0.13 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.63 1xk4 h PHE 19 Cb 0.34 0.00 -0.04 0.00 2.79 0.00 0.00 35.95 39.04 1xk4 h PHE 19 CO 0.02 0.02 0.47 1.25 -2.23 0.00 0.00 178.31 177.84 1xk4 h HIS 20 N 0.18 1.14 -0.76 0.41 2.76 -1.00 -0.53 115.15 117.34 1xk4 h HIS 20 Ca 0.16 -0.02 0.16 0.00 -2.20 0.00 0.00 60.37 58.47 1xk4 h HIS 20 Cb 0.18 -0.37 -0.11 0.00 1.55 0.00 0.00 27.41 28.66 1xk4 h HIS 20 CO -0.18 0.79 0.23 0.37 -1.30 0.00 0.00 177.93 177.84 1xk4 h GLN 21 N 1.17 0.32 0.11 5.26 4.15 -0.68 -2.47 115.11 122.96 1xk4 h GLN 21 Ca 0.30 -0.02 -0.35 0.00 0.77 0.00 0.00 58.65 59.34 1xk4 h GLN 21 Cb 0.01 -0.07 -0.02 0.00 0.21 0.00 0.00 27.48 27.61 1xk4 h GLN 21 CO -0.05 0.21 -1.93 1.88 -1.93 0.00 0.00 178.83 177.01 1xk4 h TYR 22 N 0.33 0.43 -0.41 3.99 -1.99 -1.49 -3.38 116.97 114.45 1xk4 h TYR 22 Ca 0.44 -0.31 0.00 0.00 2.00 0.00 0.00 58.73 60.85 1xk4 h TYR 22 Cb 0.74 -0.02 -0.02 0.00 2.00 0.00 0.00 36.73 39.43 1xk4 h TYR 22 CO -0.22 1.66 0.27 0.66 -0.00 0.00 0.00 178.16 180.52 1xk4 h SER 23 N 0.06 0.47 0.60 3.88 4.64 -0.88 -2.06 113.55 120.27 1xk4 h SER 23 Ca -0.40 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 60.91 1xk4 h SER 23 Cb 2.04 -0.12 0.00 0.00 -0.31 0.00 0.00 62.40 64.01 1xk4 h SER 23 CO 0.10 0.35 0.00 0.55 -0.87 0.00 0.00 176.83 176.95 1xk4 n VAL 24 N -4.47 0.15 0.11 0.95 3.14 -0.95 -3.91 118.33 113.35 1xk4 n VAL 24 Ca 0.03 0.04 0.01 0.00 -2.96 0.00 0.00 64.34 61.46 1xk4 n VAL 24 Cb 0.06 -0.60 0.32 0.00 -1.06 0.00 0.00 33.84 32.57 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 0.24 -1.58 1.45 1.57 -1.57 -3.46 116.57 113.22 1xk4 h LYS 25 Ca 0.00 -0.08 0.07 0.00 -1.87 0.00 0.00 60.65 58.77 1xk4 h LYS 25 Cb 0.30 -0.02 -0.24 0.00 0.08 0.00 0.00 32.23 32.35 1xk4 h LYS 25 CO 0.00 0.48 0.51 -1.17 -0.57 0.00 0.00 179.45 178.70 1xk4 s LEU 26 N -8.56 -0.40 0.00 2.94 2.96 -1.25 -5.15 118.68 109.22 1xk4 s LEU 26 Ca -0.05 0.52 0.00 0.00 -0.22 0.00 0.00 54.13 54.38 1xk4 s LEU 26 Cb 0.15 1.89 0.00 0.00 0.50 0.00 0.00 46.19 48.72 1xk4 s LEU 26 CO 0.75 -0.31 0.00 0.61 -1.32 0.00 0.00 176.35 176.08 1xk4 n GLY 27 N 1.08 -0.87 3.70 7.98 0.00 -1.26 -4.70 105.19 111.12 1xk4 n GLY 27 Ca -0.11 -1.19 -0.44 0.00 0.00 0.00 0.00 46.02 44.28 1xk4 n GLY 27 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1xk4 n HIS 28 N 0.00 2.58 0.38 1.61 8.25 -1.26 -4.87 115.22 121.90 1xk4 n HIS 28 Ca 0.00 0.11 0.14 0.00 -0.26 0.00 0.00 57.72 57.71 1xk4 n HIS 28 Cb 0.00 -2.63 0.52 0.00 1.12 0.00 0.00 29.99 29.00 1xk4 n HIS 28 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 1xk4 h PRO 29 N 6.59 0.00 -0.36 -0.41 0.13 -1.84 -3.00 132.00 133.12 1xk4 h PRO 29 Ca -0.44 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.69 1xk4 h PRO 29 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 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 -2.54 3.50 -4.30 1.44 2.03 -1.26 -3.29 116.55 112.12 1xk4 n ASP 30 Ca 0.02 -2.41 -0.16 0.00 0.52 0.00 0.00 54.79 52.76 1xk4 n ASP 30 Cb 0.29 -0.39 -0.10 0.00 -0.72 0.00 0.00 41.12 40.21 1xk4 n ASP 30 CO 0.00 0.00 0.00 0.42 -1.92 0.00 0.00 177.20 175.70 1xk4 s THR 31 N -1.74 1.44 -0.21 5.18 -4.23 -1.13 -4.32 115.64 110.63 1xk4 s THR 31 Ca 0.33 -2.13 -0.14 0.00 -1.18 0.00 0.00 61.69 58.57 1xk4 s THR 31 Cb 0.22 -1.95 -0.04 0.00 1.34 0.00 0.00 72.50 72.07 1xk4 s THR 31 CO 0.15 -0.67 0.33 -0.76 -0.54 0.00 0.00 174.62 173.13 1xk4 s LEU 32 N -3.24 4.15 0.82 4.79 1.43 -0.19 -4.49 118.68 121.95 1xk4 s LEU 32 Ca 0.20 0.41 -0.06 0.00 -1.03 0.00 0.00 54.13 53.64 1xk4 s LEU 32 Cb 0.01 -2.40 0.16 0.00 0.03 0.00 0.00 46.19 43.99 1xk4 s LEU 32 CO 0.04 -0.03 1.12 0.54 0.23 0.00 0.00 176.35 178.25 1xk4 s ASN 33 N 1.03 3.82 0.18 2.29 2.20 -1.26 -0.65 114.94 122.55 1xk4 s ASN 33 Ca 0.16 -0.20 -0.13 0.00 -0.94 0.00 0.00 52.86 51.74 1xk4 s ASN 33 Cb -0.14 -0.01 0.13 0.00 -2.00 0.00 0.00 41.25 39.23 1xk4 s ASN 33 CO 0.07 -2.23 1.79 -0.61 -2.94 0.00 0.00 177.10 173.18 1xk4 h GLN 34 N -0.96 0.51 -0.67 3.55 4.15 -1.99 -0.42 115.11 119.28 1xk4 h GLN 34 Ca -0.38 -0.03 -0.08 0.00 0.77 0.00 0.00 58.65 58.93 1xk4 h GLN 34 Cb 1.25 -0.11 -0.03 0.00 0.21 0.00 0.00 27.48 28.80 1xk4 h GLN 34 CO 0.38 0.34 0.13 0.78 -1.93 0.00 0.00 178.83 178.52 1xk4 h GLY 35 N 0.53 1.19 0.97 2.39 0.00 -1.97 -0.25 103.07 105.93 1xk4 h GLY 35 Ca 0.22 -0.78 -0.01 0.00 0.00 0.00 0.00 47.33 46.76 1xk4 h GLY 35 CO -0.14 0.72 0.23 0.83 0.00 0.00 0.00 176.54 178.18 1xk4 h GLU 36 N 1.03 0.66 -0.55 4.80 5.08 -1.83 -1.68 114.58 122.10 1xk4 h GLU 36 Ca 0.21 -0.09 -0.00 0.00 -1.00 0.00 0.00 59.36 58.47 1xk4 h GLU 36 Cb 0.42 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.52 1xk4 h GLU 36 CO 0.01 0.55 0.33 0.35 -1.00 0.00 0.00 179.01 179.25 1xk4 h PHE 37 N 0.61 0.72 -0.88 4.33 3.57 -0.81 -1.01 116.94 123.48 1xk4 h PHE 37 Ca 0.16 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.66 1xk4 h PHE 37 Cb 0.10 -0.24 -0.04 0.00 2.79 0.00 0.00 35.95 38.56 1xk4 h PHE 37 CO -0.01 0.50 0.56 0.87 -2.23 0.00 0.00 178.31 178.00 1xk4 h LYS 38 N 0.74 1.18 -0.19 1.11 1.57 -0.90 -1.03 116.57 119.05 1xk4 h LYS 38 Ca 0.20 -0.08 -0.04 0.00 -1.87 0.00 0.00 60.65 58.85 1xk4 h LYS 38 Cb -0.01 -0.26 -0.01 0.00 0.08 0.00 0.00 32.23 32.03 1xk4 h LYS 38 CO -0.04 0.80 -0.04 1.49 -0.57 0.00 0.00 179.45 181.09 1xk4 h GLU 39 N 1.21 0.36 -0.33 3.15 4.81 -0.87 -1.43 114.58 121.48 1xk4 h GLU 39 Ca 0.32 -0.14 0.02 0.00 -0.13 0.00 0.00 59.36 59.44 1xk4 h GLU 39 Cb -0.10 -0.02 -0.03 0.00 0.63 0.00 0.00 28.75 29.23 1xk4 h GLU 39 CO -0.07 0.62 0.17 1.25 -0.73 0.00 0.00 179.01 180.25 1xk4 h LEU 40 N 0.08 0.25 -0.67 1.64 6.46 -0.88 -2.00 115.31 120.20 1xk4 h LEU 40 Ca 0.05 0.01 -0.03 0.00 -0.12 0.00 0.00 57.88 57.79 1xk4 h LEU 40 Cb 0.48 -0.03 -0.03 0.00 -0.73 0.00 0.00 40.66 40.34 1xk4 h LEU 40 CO 0.02 0.19 0.30 0.58 -0.62 0.00 0.00 178.44 178.91 1xk4 h VAL 41 N 0.35 1.23 -0.51 1.05 2.07 -1.15 0.18 116.25 119.47 1xk4 h VAL 41 Ca 0.14 -0.67 -0.09 0.00 0.82 0.00 0.00 66.70 66.89 1xk4 h VAL 41 Cb 0.05 0.44 -0.02 0.00 -1.52 0.00 0.00 31.29 30.24 1xk4 h VAL 41 CO -0.09 0.27 -0.06 -0.09 0.02 0.00 0.00 177.57 177.63 1xk4 h ARG 42 N 0.93 0.90 0.00 1.57 2.43 -1.02 -2.36 114.38 116.82 1xk4 h ARG 42 Ca 0.23 -0.29 -0.10 0.00 -0.81 0.00 0.00 59.98 59.01 1xk4 h ARG 42 Cb 0.15 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 29.60 1xk4 h ARG 42 CO -0.03 0.93 -0.95 1.63 -1.51 0.00 0.00 179.97 180.04 1xk4 n LYS 43 N -4.17 0.50 0.00 0.20 5.02 -0.77 -3.99 118.16 114.94 1xk4 n LYS 43 Ca 0.02 0.47 0.14 0.00 -2.02 0.00 0.00 58.31 56.91 1xk4 n LYS 43 Cb 0.35 -1.65 0.54 0.00 -0.02 0.00 0.00 35.03 34.26 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 -4.52 0.26 -1.81 4.39 8.00 0.63 -3.59 116.55 119.92 1xk4 n ASP 44 Ca -0.18 -0.06 -0.04 0.00 0.71 0.00 0.00 54.79 55.21 1xk4 n ASP 44 Cb 0.46 -0.17 0.07 0.00 -0.02 0.00 0.00 41.12 41.46 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 -1.31 2.53 0.30 0.64 4.77 -0.89 -4.84 117.00 118.20 1xk4 n LEU 45 Ca 0.10 -3.41 0.19 0.00 -0.03 0.00 0.00 56.01 52.86 1xk4 n LEU 45 Cb 0.31 -0.07 0.87 0.00 -2.33 0.00 0.00 43.42 42.20 1xk4 n LEU 45 CO 0.28 1.26 1.06 0.06 -1.33 0.00 0.00 177.39 178.71 1xk4 h GLN 46 N 1.75 0.00 0.01 3.23 3.07 -1.60 -0.89 115.11 120.67 1xk4 h GLN 46 Ca -0.00 0.00 -0.40 0.00 0.09 0.00 0.00 58.65 58.34 1xk4 h GLN 46 Cb 1.43 0.00 -0.06 0.00 0.08 0.00 0.00 27.48 28.93 1xk4 h GLN 46 CO 0.27 0.01 -2.19 0.09 0.09 0.00 0.00 178.83 177.09 1xk4 n ASN 47 N -3.11 1.94 0.17 0.06 3.02 -1.26 -3.55 115.26 112.54 1xk4 n ASN 47 Ca -0.01 0.31 0.01 0.00 -0.03 0.00 0.00 54.58 54.86 1xk4 n ASN 47 Cb 0.22 -0.82 0.30 0.00 -0.61 0.00 0.00 39.78 38.88 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 -0.85 0.01 -0.68 3.10 0.05 -1.92 -2.85 116.94 113.80 1xk4 h PHE 48 Ca -0.59 -0.00 -0.48 0.00 3.82 0.00 0.00 57.97 60.72 1xk4 h PHE 48 Cb 1.58 -0.00 -0.33 0.00 2.00 0.00 0.00 35.95 39.20 1xk4 h PHE 48 CO -0.02 0.44 -0.45 1.28 -0.18 0.00 0.00 178.31 179.38 1xk4 n LEU 49 N -4.02 5.07 -0.09 1.54 4.77 -0.34 -4.86 117.00 119.07 1xk4 n LEU 49 Ca -0.02 -4.50 -0.08 0.00 -0.03 0.00 0.00 56.01 51.38 1xk4 n LEU 49 Cb 0.46 -0.49 -0.01 0.00 -2.33 0.00 0.00 43.42 41.06 1xk4 n LEU 49 CO 0.40 1.86 0.98 0.50 -1.33 0.00 0.00 177.39 179.79 1xk4 h LYS 50 N 1.92 0.35 -0.19 3.23 3.64 -1.55 -0.18 116.57 123.79 1xk4 h LYS 50 Ca 0.36 -0.02 -0.06 0.00 -1.27 0.00 0.00 60.65 59.66 1xk4 h LYS 50 Cb 1.39 -0.08 -0.00 0.00 -0.41 0.00 0.00 32.23 33.13 1xk4 h LYS 50 CO 0.78 0.23 -0.11 -0.22 -2.27 0.00 0.00 179.45 177.87 1xk4 h LYS 51 N 0.36 0.41 -0.48 1.90 3.64 -1.89 -3.17 116.57 117.34 1xk4 h LYS 51 Ca 0.13 -0.19 -0.01 0.00 -1.27 0.00 0.00 60.65 59.31 1xk4 h LYS 51 Cb 0.02 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 31.80 1xk4 h LYS 51 CO -0.07 0.72 0.25 0.93 -2.27 0.00 0.00 179.45 179.00 1xk4 h GLU 52 N 0.10 0.66 0.00 1.90 3.07 -1.90 -2.50 114.58 115.91 1xk4 h GLU 52 Ca 0.04 -0.07 -0.03 0.00 -0.50 0.00 0.00 59.36 58.81 1xk4 h GLU 52 Cb 0.60 -0.13 -0.00 0.00 -0.84 0.00 0.00 28.75 28.37 1xk4 h GLU 52 CO 0.03 0.50 -0.13 -0.91 -1.40 0.00 0.00 179.01 177.10 1xk4 h ASN 53 N 0.66 0.00 0.60 1.42 2.35 -1.00 -2.80 115.58 116.81 1xk4 h ASN 53 Ca 0.17 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.92 1xk4 h ASN 53 Cb 0.04 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.41 1xk4 h ASN 53 CO -0.03 0.13 0.00 0.29 -1.65 0.00 0.00 177.43 176.17 1xk4 n LYS 54 N -3.71 0.19 -3.88 0.81 5.02 -0.94 -4.31 118.16 111.33 1xk4 n LYS 54 Ca -0.02 0.46 -0.30 0.00 -2.02 0.00 0.00 58.31 56.44 1xk4 n LYS 54 Cb 0.24 -1.89 -0.16 0.00 -0.02 0.00 0.00 35.03 33.21 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 -4.21 3.79 0.40 4.39 3.84 -1.06 -5.00 114.94 117.09 1xk4 s ASN 55 Ca 0.03 -1.26 0.16 0.00 0.21 0.00 0.00 52.86 52.00 1xk4 s ASN 55 Cb 0.09 -1.07 1.03 0.00 -0.55 0.00 0.00 41.25 40.75 1xk4 s ASN 55 CO 0.36 -0.28 1.83 -0.08 -2.79 0.00 0.00 177.10 176.13 1xk4 h GLU 56 N 8.00 0.45 0.00 0.43 4.81 -1.81 -0.82 114.58 125.63 1xk4 h GLU 56 Ca -0.16 -0.03 -0.09 0.00 -0.13 0.00 0.00 59.36 58.96 1xk4 h GLU 56 Cb 1.07 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 30.33 1xk4 h GLU 56 CO 0.42 0.30 -0.42 0.87 -0.73 0.00 0.00 179.01 179.44 1xk4 h LYS 57 N 0.46 0.00 -0.04 1.92 1.57 -1.94 -1.31 116.57 117.23 1xk4 h LYS 57 Ca 0.50 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.27 1xk4 h LYS 57 Cb 1.18 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.49 1xk4 h LYS 57 CO -0.22 0.42 -0.03 0.28 -0.57 0.00 0.00 179.45 179.33 1xk4 h VAL 58 N 0.00 1.36 -0.70 0.50 2.07 -1.42 -1.29 116.25 116.77 1xk4 h VAL 58 Ca -0.00 -1.11 0.10 0.00 0.82 0.00 0.00 66.70 66.51 1xk4 h VAL 58 Cb 0.82 2.01 -0.08 0.00 -1.52 0.00 0.00 31.29 32.53 1xk4 h VAL 58 CO 0.05 0.30 0.32 0.40 0.02 0.00 0.00 177.57 178.66 1xk4 h ILE 59 N -0.33 0.79 -0.63 4.57 1.08 -1.40 -0.62 117.51 120.96 1xk4 h ILE 59 Ca 0.01 -0.18 0.07 0.00 -0.39 0.00 0.00 64.86 64.36 1xk4 h ILE 59 Cb 0.50 0.22 -0.06 0.00 -3.07 0.00 0.00 36.82 34.41 1xk4 h ILE 59 CO 0.01 0.10 0.32 -0.33 -0.69 0.00 0.00 178.15 177.56 1xk4 h GLU 60 N 0.52 0.58 -0.37 2.37 5.08 -1.15 -2.06 114.58 119.55 1xk4 h GLU 60 Ca 0.36 -0.03 -0.12 0.00 -1.00 0.00 0.00 59.36 58.56 1xk4 h GLU 60 Cb 0.43 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.54 1xk4 h GLU 60 CO -0.31 0.38 -0.25 0.45 -1.00 0.00 0.00 179.01 178.29 1xk4 h HIS 61 N 0.59 0.85 -0.49 4.33 3.86 -0.26 -1.70 115.15 122.33 1xk4 h HIS 61 Ca 0.29 -0.20 -0.01 0.00 -1.16 0.00 0.00 60.37 59.29 1xk4 h HIS 61 Cb 0.23 -0.20 -0.02 0.00 1.06 0.00 0.00 27.41 28.47 1xk4 h HIS 61 CO -0.10 0.92 0.27 0.82 0.86 0.00 0.00 177.93 180.70 1xk4 h ILE 62 N 0.65 1.17 -0.76 2.45 2.04 -0.93 -0.21 117.51 121.92 1xk4 h ILE 62 Ca 0.09 -0.43 -0.05 0.00 1.00 0.00 0.00 64.86 65.46 1xk4 h ILE 62 Cb 0.75 0.56 -0.03 0.00 -0.74 0.00 0.00 36.82 37.36 1xk4 h ILE 62 CO 0.06 0.18 0.27 -0.03 0.00 0.00 0.00 178.15 178.63 1xk4 h MET 63 N 0.65 1.16 -0.53 2.37 4.05 -1.26 -1.24 114.93 120.13 1xk4 h MET 63 Ca 0.17 -0.23 0.00 0.00 -0.28 0.00 0.00 59.70 59.37 1xk4 h MET 63 Cb 0.05 -0.18 -0.03 0.00 -0.80 0.00 0.00 31.60 30.64 1xk4 h MET 63 CO -0.03 0.96 0.34 0.93 0.23 0.00 0.00 176.91 179.35 1xk4 h GLU 64 N 1.12 0.71 -0.64 0.39 5.08 -0.91 -0.34 114.58 119.99 1xk4 h GLU 64 Ca 0.25 -0.05 -0.04 0.00 -1.00 0.00 0.00 59.36 58.52 1xk4 h GLU 64 Cb 0.26 -0.16 -0.03 0.00 0.50 0.00 0.00 28.75 29.33 1xk4 h GLU 64 CO -0.01 0.49 0.23 -0.44 -1.00 0.00 0.00 179.01 178.27 1xk4 h ASP 65 N 0.72 0.88 1.16 1.42 3.45 -0.91 -2.69 116.42 120.46 1xk4 h ASP 65 Ca 0.19 -0.14 -0.04 0.00 0.43 0.00 0.00 57.03 57.47 1xk4 h ASP 65 Cb -0.06 -0.23 -0.01 0.00 -0.56 0.00 0.00 39.33 38.48 1xk4 h ASP 65 CO -0.04 0.81 -0.21 -0.07 -1.57 0.00 0.00 179.24 178.16 1xk4 h LEU 66 N 0.93 0.00 -7.37 1.55 3.38 -0.65 -3.40 115.31 109.75 1xk4 h LEU 66 Ca 0.21 0.00 -0.72 0.00 0.09 0.00 0.00 57.88 57.47 1xk4 h LEU 66 Cb 0.23 0.00 -0.12 0.00 0.09 0.00 0.00 40.66 40.86 1xk4 h LEU 66 CO -0.01 0.21 1.98 -0.67 0.09 0.00 0.00 178.44 180.04 1xk4 n ASP 67 N -3.29 4.93 0.22 -0.43 2.03 -0.19 -4.79 116.55 115.03 1xk4 n ASP 67 Ca 0.01 -2.96 0.10 0.00 0.52 0.00 0.00 54.79 52.46 1xk4 n ASP 67 Cb 0.48 -1.63 0.42 0.00 -0.72 0.00 0.00 41.12 39.67 1xk4 n ASP 67 CO 0.00 0.00 0.00 0.71 -1.92 0.00 0.00 177.20 175.99 1xk4 h THR 68 N 4.76 0.55 -0.34 5.18 1.35 -1.82 -1.60 112.91 121.00 1xk4 h THR 68 Ca 0.41 -1.18 0.00 0.00 -0.55 0.00 0.00 66.41 65.08 1xk4 h THR 68 Cb 0.81 1.81 0.00 0.00 -1.73 0.00 0.00 68.15 69.04 1xk4 h THR 68 CO 1.46 0.23 0.00 -0.46 -0.25 0.00 0.00 175.52 176.50 1xk4 n ASN 69 N -3.36 2.51 -3.84 5.36 6.94 -1.26 -4.96 115.26 116.66 1xk4 n ASN 69 Ca 0.00 -1.89 -0.29 0.00 -0.02 0.00 0.00 54.58 52.39 1xk4 n ASN 69 Cb 0.45 -0.22 0.04 0.00 -2.36 0.00 0.00 39.78 37.69 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 0.87 -1.30 -0.58 -2.53 0.00 -0.60 -4.89 120.51 111.48 1xk4 n ALA 70 Ca 0.17 0.24 0.09 0.00 0.00 0.00 0.00 53.44 53.94 1xk4 n ALA 70 Cb 0.44 -4.71 0.31 0.00 0.00 0.00 0.00 19.45 15.49 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 -2.88 4.32 -1.23 0.00 5.68 -1.26 -4.96 116.55 116.21 1xk4 n ASP 71 Ca 0.03 -2.41 -0.14 0.00 -0.50 0.00 0.00 54.79 51.77 1xk4 n ASP 71 Cb 0.54 -0.51 -0.04 0.00 -1.14 0.00 0.00 41.12 39.96 1xk4 n ASP 71 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 1xk4 n LYS 72 N 0.88 -1.01 -3.86 0.11 5.02 -1.26 -5.00 118.16 113.04 1xk4 n LYS 72 Ca 0.23 0.89 -0.09 0.00 -2.02 0.00 0.00 58.31 57.33 1xk4 n LYS 72 Cb 0.80 -5.04 -0.07 0.00 -0.02 0.00 0.00 35.03 30.69 1xk4 n LYS 72 CO 0.00 0.00 0.00 1.14 -0.52 0.00 0.00 177.40 178.02 1xk4 s GLN 73 N -3.65 0.82 -0.29 1.97 -2.07 -1.26 -4.23 119.66 110.96 1xk4 s GLN 73 Ca 0.00 -0.94 -0.07 0.00 -1.82 0.00 0.00 55.36 52.52 1xk4 s GLN 73 Cb 0.00 0.33 -0.00 0.00 -1.09 0.00 0.00 33.01 32.25 1xk4 s GLN 73 CO 0.00 -0.26 0.09 -0.51 -1.32 0.00 0.00 175.29 173.29 1xk4 s LEU 74 N -2.80 3.78 0.99 2.60 1.43 0.18 -4.85 118.68 120.00 1xk4 s LEU 74 Ca 0.04 -0.55 -0.12 0.00 -1.03 0.00 0.00 54.13 52.47 1xk4 s LEU 74 Cb 0.05 -1.91 0.18 0.00 0.03 0.00 0.00 46.19 44.54 1xk4 s LEU 74 CO -0.10 -0.15 1.09 -0.94 0.23 0.00 0.00 176.35 176.47 1xk4 s SER 75 N 1.55 2.68 0.26 2.29 1.04 -1.26 -1.02 113.70 119.23 1xk4 s SER 75 Ca 0.04 1.35 -0.05 0.00 0.48 0.00 0.00 55.95 57.77 1xk4 s SER 75 Cb -0.17 -2.02 0.30 0.00 0.10 0.00 0.00 66.02 64.23 1xk4 s SER 75 CO 0.03 -3.12 1.87 0.15 0.98 0.00 0.00 173.24 173.16 1xk4 h PHE 76 N -1.88 1.12 -0.51 5.02 3.57 -1.99 -0.22 116.94 122.05 1xk4 h PHE 76 Ca -0.54 -0.03 0.02 0.00 3.53 0.00 0.00 57.97 60.96 1xk4 h PHE 76 Cb 1.31 -0.36 -0.03 0.00 2.79 0.00 0.00 35.95 39.66 1xk4 h PHE 76 CO 0.33 0.79 0.30 0.93 -2.23 0.00 0.00 178.31 178.43 1xk4 h GLU 77 N 1.13 0.58 -0.47 1.11 3.07 -1.96 -0.34 114.58 117.71 1xk4 h GLU 77 Ca 0.28 -0.04 -0.02 0.00 -0.50 0.00 0.00 59.36 59.09 1xk4 h GLU 77 Cb 0.06 -0.13 -0.02 0.00 -0.84 0.00 0.00 28.75 27.81 1xk4 h GLU 77 CO -0.04 0.39 0.22 0.93 -1.40 0.00 0.00 179.01 179.10 1xk4 h GLU 78 N 0.60 0.67 -0.65 2.33 5.08 -1.76 -3.23 114.58 117.62 1xk4 h GLU 78 Ca 0.21 -0.10 -0.09 0.00 -1.00 0.00 0.00 59.36 58.37 1xk4 h GLU 78 Cb 0.03 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.13 1xk4 h GLU 78 CO -0.09 0.57 0.05 0.35 -1.00 0.00 0.00 179.01 178.89 1xk4 h PHE 79 N 0.61 1.19 -0.03 4.33 3.57 -0.56 -2.98 116.94 123.08 1xk4 h PHE 79 Ca 0.16 -0.19 0.01 0.00 3.53 0.00 0.00 57.97 61.48 1xk4 h PHE 79 Cb 0.12 -0.32 -0.00 0.00 2.79 0.00 0.00 35.95 38.55 1xk4 h PHE 79 CO -0.01 1.02 0.03 0.97 -2.23 0.00 0.00 178.31 178.09 1xk4 h ILE 80 N 1.02 0.68 -0.60 1.41 2.10 -1.09 -1.27 117.51 119.77 1xk4 h ILE 80 Ca 0.19 0.00 -0.03 0.00 1.08 0.00 0.00 64.86 66.10 1xk4 h ILE 80 Cb 0.51 0.98 -0.03 0.00 -1.09 0.00 0.00 36.82 37.19 1xk4 h ILE 80 CO 0.02 0.00 0.25 0.24 -1.08 0.00 0.00 178.15 177.58 1xk4 h MET 81 N 0.00 0.86 -0.59 2.19 2.86 -1.64 -0.18 114.93 118.42 1xk4 h MET 81 Ca 0.01 -0.13 0.00 0.00 -2.06 0.00 0.00 59.70 57.53 1xk4 h MET 81 Cb 0.07 -0.15 -0.03 0.00 0.06 0.00 0.00 31.60 31.54 1xk4 h MET 81 CO -0.00 0.70 0.39 1.25 1.06 0.00 0.00 176.91 180.31 1xk4 h LEU 82 N 0.85 0.69 -0.22 1.22 5.85 -1.39 -1.33 115.31 120.98 1xk4 h LEU 82 Ca 0.20 -0.02 0.01 0.00 0.84 0.00 0.00 57.88 58.91 1xk4 h LEU 82 Cb 0.15 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.00 1xk4 h LEU 82 CO -0.02 0.50 0.13 0.24 -0.34 0.00 0.00 178.44 178.96 1xk4 h MET 83 N 0.81 0.27 -0.63 1.25 2.86 -1.19 -0.01 114.93 118.27 1xk4 h MET 83 Ca 0.22 -0.02 -0.04 0.00 -2.06 0.00 0.00 59.70 57.80 1xk4 h MET 83 Cb -0.08 -0.06 -0.03 0.00 0.06 0.00 0.00 31.60 31.49 1xk4 h MET 83 CO -0.05 0.18 0.23 0.00 1.06 0.00 0.00 176.91 178.33 1xk4 h ALA 84 N 1.09 0.82 -0.67 6.32 0.00 -0.95 -0.80 119.26 125.08 1xk4 h ALA 84 Ca 0.08 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.79 1xk4 h ALA 84 Cb -0.01 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.50 1xk4 h ALA 84 CO -0.03 0.46 0.35 0.00 0.00 0.00 0.00 179.25 180.02 1xk4 h ARG 85 N 0.89 0.95 -0.29 0.00 3.08 -0.87 0.03 114.38 118.16 1xk4 h ARG 85 Ca 0.21 -0.13 -0.12 0.00 0.07 0.00 0.00 59.98 60.01 1xk4 h ARG 85 Cb 0.24 -0.18 -0.01 0.00 0.08 0.00 0.00 29.97 30.10 1xk4 h ARG 85 CO -0.01 0.73 -0.33 -0.07 -1.07 0.00 0.00 179.97 179.22 1xk4 h LEU 86 N 0.92 0.65 -0.33 3.04 4.07 -0.86 -0.92 115.31 121.88 1xk4 h LEU 86 Ca 0.23 -0.26 -0.03 0.00 0.08 0.00 0.00 57.88 57.90 1xk4 h LEU 86 Cb 0.08 -0.18 -0.01 0.00 1.08 0.00 0.00 40.66 41.62 1xk4 h LEU 86 CO -0.03 0.93 0.10 0.74 -1.08 0.00 0.00 178.44 179.10 1xk4 h THR 87 N 0.53 1.21 -0.29 0.22 2.02 -0.65 -1.37 112.91 114.57 1xk4 h THR 87 Ca 0.06 -0.69 0.03 0.00 0.77 0.00 0.00 66.41 66.59 1xk4 h THR 87 Cb 0.83 1.03 -0.03 0.00 -1.74 0.00 0.00 68.15 68.23 1xk4 h THR 87 CO 0.07 0.23 0.08 -0.25 0.37 0.00 0.00 175.52 176.03 1xk4 h TRP 88 N 0.38 0.15 -0.93 3.16 2.91 -0.90 -0.79 115.95 119.94 1xk4 h TRP 88 Ca 0.11 0.02 0.07 0.00 1.13 0.00 0.00 58.89 60.21 1xk4 h TRP 88 Cb 0.26 -0.02 -0.07 0.00 -0.51 0.00 0.00 29.16 28.82 1xk4 h TRP 88 CO 0.01 0.06 0.59 0.00 -1.03 0.00 0.00 178.44 178.06 1xk4 h ALA 89 N 1.19 1.29 -0.26 2.65 0.00 -1.01 0.31 119.26 123.43 1xk4 h ALA 89 Ca 0.13 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.94 1xk4 h ALA 89 Cb 0.11 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1xk4 h ALA 89 CO -0.15 0.34 -0.18 1.03 0.00 0.00 0.00 179.25 180.30 1xk4 h SER 90 N 1.06 0.61 -0.67 0.00 0.87 -0.84 -1.99 113.55 112.59 1xk4 h SER 90 Ca 0.41 -0.44 0.11 0.00 -1.23 0.00 0.00 61.79 60.64 1xk4 h SER 90 Cb 0.19 -0.17 -0.08 0.00 -0.44 0.00 0.00 62.40 61.90 1xk4 h SER 90 CO -0.18 0.91 0.28 -0.74 -0.53 0.00 0.00 176.83 176.57 1xk4 h HIS 91 N 0.31 0.48 -0.53 2.24 -0.00 -0.73 -2.38 115.15 114.55 1xk4 h HIS 91 Ca 0.05 0.03 -0.08 0.00 -0.00 0.00 0.00 60.37 60.37 1xk4 h HIS 91 Cb 0.71 -0.11 -0.02 0.00 -0.00 0.00 0.00 27.41 27.98 1xk4 h HIS 91 CO 0.07 0.12 -0.00 0.93 -0.00 0.00 0.00 177.93 179.05 1xk4 h GLU 92 N 0.47 0.90 0.00 5.26 4.39 -0.66 -2.96 114.58 121.97 1xk4 h GLU 92 Ca 0.34 -0.26 0.00 0.00 0.34 0.00 0.00 59.36 59.78 1xk4 h GLU 92 Cb 0.44 -0.10 0.00 0.00 -0.10 0.00 0.00 28.75 28.99 1xk4 h GLU 92 CO -0.32 0.90 -0.10 0.36 -1.16 0.00 0.00 179.01 178.68 1xk4 n LYS 93 N -4.20 0.01 -0.36 2.33 2.85 -0.77 -2.43 118.16 115.59 1xk4 n LYS 93 Ca 0.03 0.01 -0.03 0.00 -1.05 0.00 0.00 58.31 57.27 1xk4 n LYS 93 Cb 0.32 -1.51 0.10 0.00 -0.65 0.00 0.00 35.03 33.29 1xk4 n LYS 93 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1xk4 n MET 94 N -1.53 1.91 0.00 -1.58 0.00 -0.93 -5.11 117.12 109.89 1xk4 n MET 94 Ca 0.07 -1.05 0.08 0.00 0.00 0.00 0.00 57.70 56.80 1xk4 n MET 94 Cb 0.34 -1.59 0.07 0.00 0.00 0.00 0.00 33.22 32.04 1xk4 n MET 94 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 175.97 176.69