#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 2.43 -1.19 1.64 2.81 -1.26 -4.99 117.12 116.57 1xk4 n MET 5 Ca 0.00 0.88 -0.30 0.00 -1.81 0.00 0.00 57.70 56.47 1xk4 n MET 5 Cb 0.00 -2.70 0.14 0.00 -0.71 0.00 0.00 33.22 29.95 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 1.65 3.51 0.17 7.83 1.04 -1.26 -4.84 113.70 121.80 1xk4 s SER 6 Ca 0.80 1.53 -0.14 0.00 0.48 0.00 0.00 55.95 58.62 1xk4 s SER 6 Cb -0.60 -2.21 0.08 0.00 0.10 0.00 0.00 66.02 63.39 1xk4 s SER 6 CO 0.38 -2.62 1.80 -0.61 0.98 0.00 0.00 173.24 173.17 1xk4 h GLN 7 N -1.54 0.53 -0.91 4.02 4.15 -1.99 -1.09 115.11 118.28 1xk4 h GLN 7 Ca -0.49 -0.03 -0.01 0.00 0.77 0.00 0.00 58.65 58.89 1xk4 h GLN 7 Cb 1.28 -0.12 -0.04 0.00 0.21 0.00 0.00 27.48 28.81 1xk4 h GLN 7 CO 0.54 0.35 0.52 1.25 -1.93 0.00 0.00 178.83 179.56 1xk4 h LEU 8 N 0.55 1.12 -1.07 -2.39 5.85 -2.00 -1.39 115.31 115.98 1xk4 h LEU 8 Ca 0.19 -0.09 -0.05 0.00 0.84 0.00 0.00 57.88 58.77 1xk4 h LEU 8 Cb 0.03 -0.28 -0.02 0.00 0.37 0.00 0.00 40.66 40.75 1xk4 h LEU 8 CO -0.09 0.88 0.09 -0.33 -0.34 0.00 0.00 178.44 178.65 1xk4 h GLU 9 N 1.26 0.75 -0.51 1.25 5.08 -1.81 -0.74 114.58 119.87 1xk4 h GLU 9 Ca 0.32 -0.16 -0.13 0.00 -1.00 0.00 0.00 59.36 58.40 1xk4 h GLU 9 Cb -0.00 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.12 1xk4 h GLU 9 CO -0.05 0.70 -0.17 0.00 -1.00 0.00 0.00 179.01 178.48 1xk4 h ARG 10 N 0.73 1.01 -0.37 2.33 3.08 -0.79 0.37 114.38 120.74 1xk4 h ARG 10 Ca 0.16 -0.41 -0.04 0.00 0.07 0.00 0.00 59.98 59.76 1xk4 h ARG 10 Cb 0.31 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.30 1xk4 h ARG 10 CO 0.00 1.10 0.09 -0.91 -1.07 0.00 0.00 179.97 179.18 1xk4 h ASN 11 N 0.88 0.57 -0.27 7.04 2.35 -0.88 -0.21 115.58 125.07 1xk4 h ASN 11 Ca 0.12 -0.24 -0.01 0.00 -0.55 0.00 0.00 56.30 55.63 1xk4 h ASN 11 Cb 0.75 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 38.96 1xk4 h ASN 11 CO 0.06 0.66 0.14 0.40 -1.65 0.00 0.00 177.43 177.04 1xk4 h ILE 12 N 0.46 1.13 -0.81 2.81 2.04 -1.06 -2.16 117.51 119.93 1xk4 h ILE 12 Ca 0.12 -0.37 0.18 0.00 1.00 0.00 0.00 64.86 65.78 1xk4 h ILE 12 Cb 0.32 0.90 -0.11 0.00 -0.74 0.00 0.00 36.82 37.18 1xk4 h ILE 12 CO 0.00 0.13 0.28 -0.08 0.00 0.00 0.00 178.15 178.48 1xk4 h GLU 13 N 0.31 0.34 -0.47 2.37 4.81 -0.69 -0.55 114.58 120.69 1xk4 h GLU 13 Ca 0.09 -0.02 -0.00 0.00 -0.13 0.00 0.00 59.36 59.30 1xk4 h GLU 13 Cb 0.09 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 29.37 1xk4 h GLU 13 CO -0.01 0.22 0.29 1.15 -0.73 0.00 0.00 179.01 179.93 1xk4 h THR 14 N 0.35 1.14 -0.25 0.32 2.02 -0.52 0.50 112.91 116.47 1xk4 h THR 14 Ca 0.47 -0.32 0.04 0.00 0.77 0.00 0.00 66.41 67.37 1xk4 h THR 14 Cb 0.83 0.51 -0.04 0.00 -1.74 0.00 0.00 68.15 67.71 1xk4 h THR 14 CO -0.51 0.15 0.02 0.40 0.37 0.00 0.00 175.52 175.95 1xk4 h ILE 15 N 0.63 0.84 -0.54 3.11 2.04 -0.81 0.01 117.51 122.79 1xk4 h ILE 15 Ca 0.17 -0.03 -0.07 0.00 1.00 0.00 0.00 64.86 65.92 1xk4 h ILE 15 Cb -0.01 0.73 -0.02 0.00 -0.74 0.00 0.00 36.82 36.78 1xk4 h ILE 15 CO -0.03 0.02 0.06 0.40 0.00 0.00 0.00 178.15 178.60 1xk4 h ILE 16 N 0.10 1.26 -0.03 -0.67 2.04 -0.88 -0.51 117.51 118.82 1xk4 h ILE 16 Ca 0.12 -1.00 -0.13 0.00 1.00 0.00 0.00 64.86 64.85 1xk4 h ILE 16 Cb 0.14 0.85 -0.02 0.00 -0.74 0.00 0.00 36.82 37.06 1xk4 h ILE 16 CO -0.19 0.36 -0.59 0.78 0.00 0.00 0.00 178.15 178.52 1xk4 h ASN 17 N 0.79 0.11 0.02 1.72 2.35 -0.73 -1.28 115.58 118.57 1xk4 h ASN 17 Ca 0.16 -0.06 -0.00 0.00 -0.55 0.00 0.00 56.30 55.85 1xk4 h ASN 17 Cb 0.44 -0.03 0.00 0.00 0.05 0.00 0.00 38.32 38.78 1xk4 h ASN 17 CO 0.01 0.67 -0.01 0.74 -1.65 0.00 0.00 177.43 177.20 1xk4 h THR 18 N 0.08 1.16 -0.41 2.81 2.02 -0.81 -1.15 112.91 116.62 1xk4 h THR 18 Ca -0.00 -0.57 0.08 0.00 0.77 0.00 0.00 66.41 66.69 1xk4 h THR 18 Cb 1.06 1.55 -0.08 0.00 -1.74 0.00 0.00 68.15 68.93 1xk4 h THR 18 CO 0.08 0.15 -0.10 0.15 0.37 0.00 0.00 175.52 176.16 1xk4 h PHE 19 N -0.27 -0.22 -0.64 3.16 3.57 -1.02 -2.76 116.94 118.75 1xk4 h PHE 19 Ca -0.00 0.04 -0.03 0.00 3.53 0.00 0.00 57.97 61.51 1xk4 h PHE 19 Cb 0.26 0.16 -0.03 0.00 2.79 0.00 0.00 35.95 39.13 1xk4 h PHE 19 CO 0.01 -0.18 0.30 1.25 -2.23 0.00 0.00 178.31 177.46 1xk4 h HIS 20 N -0.00 0.93 -1.01 0.41 2.76 -1.15 0.15 115.15 117.23 1xk4 h HIS 20 Ca 0.20 -0.05 0.24 0.00 -2.20 0.00 0.00 60.37 58.56 1xk4 h HIS 20 Cb 0.30 -0.29 -0.12 0.00 1.55 0.00 0.00 27.41 28.86 1xk4 h HIS 20 CO -0.36 0.70 0.61 0.37 -1.30 0.00 0.00 177.93 177.96 1xk4 h GLN 21 N 0.89 0.54 0.10 5.26 5.75 -0.90 -2.33 115.11 124.41 1xk4 h GLN 21 Ca 0.22 -0.03 -0.36 0.00 -0.15 0.00 0.00 58.65 58.32 1xk4 h GLN 21 Cb 0.13 -0.12 -0.03 0.00 1.07 0.00 0.00 27.48 28.53 1xk4 h GLN 21 CO -0.03 0.36 -2.04 0.66 -2.65 0.00 0.00 178.83 175.14 1xk4 n TYR 22 N -4.81 1.07 0.05 3.99 4.02 -1.08 -4.39 117.16 116.01 1xk4 n TYR 22 Ca 0.26 0.24 0.04 0.00 -0.01 0.00 0.00 57.90 58.42 1xk4 n TYR 22 Cb 0.76 -1.14 0.43 0.00 -0.02 0.00 0.00 39.34 39.37 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 0.00 0.37 0.95 7.72 4.64 -0.63 -2.62 113.55 123.99 1xk4 h SER 23 Ca -0.45 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 60.85 1xk4 h SER 23 Cb 1.98 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 63.98 1xk4 h SER 23 CO 0.05 0.33 0.00 0.55 -0.87 0.00 0.00 176.83 176.89 1xk4 n VAL 24 N -4.42 0.06 0.14 0.95 3.14 -0.91 -3.92 118.33 113.36 1xk4 n VAL 24 Ca 0.01 0.02 -0.00 0.00 -2.96 0.00 0.00 64.34 61.41 1xk4 n VAL 24 Cb 0.12 -0.53 0.27 0.00 -1.06 0.00 0.00 33.84 32.64 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 0.11 -2.47 1.45 1.57 -1.68 -3.47 116.57 112.09 1xk4 h LYS 25 Ca 0.00 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.73 1xk4 h LYS 25 Cb 0.48 -0.00 -0.15 0.00 0.08 0.00 0.00 32.23 32.63 1xk4 h LYS 25 CO 0.00 0.52 0.29 -1.17 -0.57 0.00 0.00 179.45 178.52 1xk4 s LEU 26 N -8.14 -0.54 0.00 2.94 2.96 -1.25 -5.13 118.68 109.52 1xk4 s LEU 26 Ca -0.03 0.23 0.00 0.00 -0.22 0.00 0.00 54.13 54.11 1xk4 s LEU 26 Cb 0.14 2.41 0.00 0.00 0.50 0.00 0.00 46.19 49.24 1xk4 s LEU 26 CO 0.75 -0.75 0.00 0.61 -1.32 0.00 0.00 176.35 175.64 1xk4 n GLY 27 N 0.09 0.87 3.69 7.98 0.00 -1.26 -4.54 105.19 112.02 1xk4 n GLY 27 Ca -0.15 -0.74 -0.42 0.00 0.00 0.00 0.00 46.02 44.70 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 2.12 0.20 1.61 3.76 -1.26 -4.88 115.29 116.84 1xk4 s HIS 28 Ca 0.00 0.03 0.35 0.00 -0.15 0.00 0.00 55.06 55.30 1xk4 s HIS 28 Cb 0.00 -4.12 1.68 0.00 1.11 0.00 0.00 32.58 31.25 1xk4 s HIS 28 CO 0.00 -4.62 2.06 -1.00 -0.85 0.00 0.00 174.74 170.33 1xk4 h PRO 29 N 8.78 0.00 -0.01 8.40 0.13 -1.80 -3.00 132.00 144.50 1xk4 h PRO 29 Ca -0.45 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 1xk4 h PRO 29 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1xk4 h PRO 29 CO 0.94 0.00 0.00 -3.47 -0.23 0.00 0.00 178.00 175.24 1xk4 n ASP 30 N -2.91 2.32 -4.25 1.44 2.03 -1.26 -2.85 116.55 111.07 1xk4 n ASP 30 Ca -0.01 -2.86 -0.15 0.00 0.52 0.00 0.00 54.79 52.29 1xk4 n ASP 30 Cb 0.19 -0.34 -0.10 0.00 -0.72 0.00 0.00 41.12 40.14 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 -2.49 1.22 -0.22 5.18 -4.23 -1.13 -4.32 115.64 109.65 1xk4 s THR 31 Ca 0.26 -2.03 -0.14 0.00 -1.18 0.00 0.00 61.69 58.60 1xk4 s THR 31 Cb 0.22 -1.81 -0.04 0.00 1.34 0.00 0.00 72.50 72.21 1xk4 s THR 31 CO 0.03 -0.70 0.31 -0.76 -0.54 0.00 0.00 174.62 172.95 1xk4 s LEU 32 N -3.09 4.14 0.00 4.79 1.43 0.14 -4.53 118.68 121.56 1xk4 s LEU 32 Ca 0.16 0.36 -0.09 0.00 -1.03 0.00 0.00 54.13 53.52 1xk4 s LEU 32 Cb 0.01 -2.36 0.19 0.00 0.03 0.00 0.00 46.19 44.07 1xk4 s LEU 32 CO 0.01 -0.02 1.19 -0.46 0.23 0.00 0.00 176.35 177.29 1xk4 n ASN 33 N 4.42 0.64 -0.16 2.29 0.23 -1.26 -0.43 115.26 120.99 1xk4 n ASN 33 Ca -0.11 -1.77 -0.07 0.00 -0.53 0.00 0.00 54.58 52.10 1xk4 n ASN 33 Cb 0.51 -0.86 0.02 0.00 -2.08 0.00 0.00 39.78 37.37 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 0.63 -0.37 -3.83 4.15 -2.00 -0.93 115.11 112.77 1xk4 h GLN 34 Ca -0.39 -0.04 -0.09 0.00 0.77 0.00 0.00 58.65 58.90 1xk4 h GLN 34 Cb 1.20 -0.14 -0.02 0.00 0.21 0.00 0.00 27.48 28.73 1xk4 h GLN 34 CO 0.33 0.42 -0.16 0.78 -1.93 0.00 0.00 178.83 178.27 1xk4 h GLY 35 N 0.65 0.73 1.03 2.39 0.00 -1.97 -1.20 103.07 104.69 1xk4 h GLY 35 Ca 0.18 -0.56 -0.11 0.00 0.00 0.00 0.00 47.33 46.84 1xk4 h GLY 35 CO -0.04 0.51 -0.18 0.83 0.00 0.00 0.00 176.54 177.67 1xk4 h GLU 36 N 0.60 0.85 -0.47 4.80 5.08 -1.83 -1.53 114.58 122.09 1xk4 h GLU 36 Ca 0.10 -0.36 -0.03 0.00 -1.00 0.00 0.00 59.36 58.07 1xk4 h GLU 36 Cb 0.61 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.81 1xk4 h GLU 36 CO 0.04 1.00 0.16 0.35 -1.00 0.00 0.00 179.01 179.56 1xk4 h PHE 37 N 0.66 0.74 -0.66 4.33 3.57 -1.06 -1.55 116.94 122.97 1xk4 h PHE 37 Ca 0.09 -0.07 0.10 0.00 3.53 0.00 0.00 57.97 61.63 1xk4 h PHE 37 Cb 0.73 -0.22 -0.08 0.00 2.79 0.00 0.00 35.95 39.18 1xk4 h PHE 37 CO 0.06 0.64 0.27 0.87 -2.23 0.00 0.00 178.31 177.92 1xk4 h LYS 38 N 0.62 0.45 -0.22 1.11 1.57 -1.11 -0.63 116.57 118.36 1xk4 h LYS 38 Ca 0.15 -0.03 -0.04 0.00 -1.87 0.00 0.00 60.65 58.87 1xk4 h LYS 38 Cb 0.24 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.44 1xk4 h LYS 38 CO -0.01 0.30 -0.01 1.49 -0.57 0.00 0.00 179.45 180.65 1xk4 h GLU 39 N 0.46 0.39 -0.13 3.15 4.81 -1.05 -0.35 114.58 121.87 1xk4 h GLU 39 Ca 0.33 -0.13 0.01 0.00 -0.13 0.00 0.00 59.36 59.45 1xk4 h GLU 39 Cb 0.42 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.75 1xk4 h GLU 39 CO -0.31 0.59 0.04 1.25 -0.73 0.00 0.00 179.01 179.85 1xk4 h LEU 40 N 0.15 0.04 -0.47 1.64 6.46 -1.06 -1.28 115.31 120.80 1xk4 h LEU 40 Ca 0.06 0.01 -0.00 0.00 -0.12 0.00 0.00 57.88 57.83 1xk4 h LEU 40 Cb 0.42 0.01 -0.02 0.00 -0.73 0.00 0.00 40.66 40.34 1xk4 h LEU 40 CO 0.01 0.04 0.28 0.58 -0.62 0.00 0.00 178.44 178.74 1xk4 h VAL 41 N 0.10 1.15 -0.86 1.05 2.07 -1.00 0.38 116.25 119.13 1xk4 h VAL 41 Ca 0.06 -0.33 -0.00 0.00 0.82 0.00 0.00 66.70 67.24 1xk4 h VAL 41 Cb 0.03 0.52 -0.04 0.00 -1.52 0.00 0.00 31.29 30.28 1xk4 h VAL 41 CO -0.06 0.15 0.53 -0.09 0.02 0.00 0.00 177.57 178.11 1xk4 h ARG 42 N 0.63 1.17 0.00 1.57 2.43 -0.89 -2.76 114.38 116.53 1xk4 h ARG 42 Ca 0.17 -0.10 -0.29 0.00 -0.81 0.00 0.00 59.98 58.95 1xk4 h ARG 42 Cb -0.01 -0.25 -0.04 0.00 -0.42 0.00 0.00 29.97 29.25 1xk4 h ARG 42 CO -0.03 0.81 -1.61 1.63 -1.51 0.00 0.00 179.97 179.26 1xk4 n LYS 43 N -4.43 0.57 0.06 0.20 5.02 -0.50 -3.95 118.16 115.14 1xk4 n LYS 43 Ca 0.09 0.48 0.12 0.00 -2.02 0.00 0.00 58.31 56.98 1xk4 n LYS 43 Cb 0.05 -1.66 0.20 0.00 -0.02 0.00 0.00 35.03 33.60 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 -4.39 0.69 -1.74 4.39 8.00 0.13 -3.52 116.55 120.12 1xk4 n ASP 44 Ca -0.37 0.15 -0.09 0.00 0.71 0.00 0.00 54.79 55.18 1xk4 n ASP 44 Cb 0.72 0.08 0.08 0.00 -0.02 0.00 0.00 41.12 41.98 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 -2.09 3.30 0.27 0.64 4.77 -1.04 -4.81 117.00 118.04 1xk4 n LEU 45 Ca 0.04 -3.91 0.14 0.00 -0.03 0.00 0.00 56.01 52.24 1xk4 n LEU 45 Cb 0.43 -0.20 0.76 0.00 -2.33 0.00 0.00 43.42 42.09 1xk4 n LEU 45 CO 0.36 1.55 1.00 0.06 -1.33 0.00 0.00 177.39 179.03 1xk4 h GLN 46 N 1.82 0.00 0.00 3.23 3.07 -1.60 -1.34 115.11 120.29 1xk4 h GLN 46 Ca 0.11 0.00 -0.21 0.00 0.09 0.00 0.00 58.65 58.64 1xk4 h GLN 46 Cb 1.39 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 28.92 1xk4 h GLN 46 CO 0.38 0.10 -1.19 -0.91 0.09 0.00 0.00 178.83 177.30 1xk4 h ASN 47 N 0.00 0.00 0.40 0.06 2.35 -1.89 -3.25 115.58 113.25 1xk4 h ASN 47 Ca -0.00 -0.49 -0.05 0.00 -0.55 0.00 0.00 56.30 55.21 1xk4 h ASN 47 Cb 0.31 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.67 1xk4 h ASN 47 CO 0.01 1.44 -0.24 -0.26 -1.65 0.00 0.00 177.43 176.73 1xk4 h PHE 48 N -1.00 0.00 -0.64 1.19 0.05 -1.89 -2.70 116.94 111.94 1xk4 h PHE 48 Ca -0.32 0.00 -0.46 0.00 3.82 0.00 0.00 57.97 61.00 1xk4 h PHE 48 Cb 1.25 0.00 -0.39 0.00 2.00 0.00 0.00 35.95 38.81 1xk4 h PHE 48 CO 0.08 0.24 -0.84 1.28 -0.18 0.00 0.00 178.31 178.90 1xk4 n LEU 49 N -3.89 4.27 -0.04 1.54 4.77 -0.52 -4.85 117.00 118.29 1xk4 n LEU 49 Ca -0.02 -4.42 -0.09 0.00 -0.03 0.00 0.00 56.01 51.45 1xk4 n LEU 49 Cb 0.33 -0.24 -0.03 0.00 -2.33 0.00 0.00 43.42 41.15 1xk4 n LEU 49 CO 0.35 1.89 0.88 0.50 -1.33 0.00 0.00 177.39 179.68 1xk4 h LYS 50 N 2.13 0.10 -0.01 3.23 3.64 -1.51 0.18 116.57 124.33 1xk4 h LYS 50 Ca 0.27 -0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.64 1xk4 h LYS 50 Cb 1.47 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 33.27 1xk4 h LYS 50 CO 0.62 0.07 0.00 -0.22 -2.27 0.00 0.00 179.45 177.64 1xk4 h LYS 51 N 0.10 0.01 -0.33 1.90 3.64 -1.89 -3.19 116.57 116.82 1xk4 h LYS 51 Ca 0.09 -0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.44 1xk4 h LYS 51 Cb 0.09 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 31.89 1xk4 h LYS 51 CO -0.12 0.26 0.11 0.93 -2.27 0.00 0.00 179.45 178.36 1xk4 h GLU 52 N -0.24 0.46 0.00 1.90 3.07 -1.91 -2.31 114.58 115.55 1xk4 h GLU 52 Ca 0.00 -0.06 0.00 0.00 -0.50 0.00 0.00 59.36 58.80 1xk4 h GLU 52 Cb 0.25 -0.09 0.00 0.00 -0.84 0.00 0.00 28.75 28.07 1xk4 h GLU 52 CO 0.00 0.40 0.00 -0.91 -1.40 0.00 0.00 179.01 177.10 1xk4 h ASN 53 N 0.46 0.00 1.02 1.42 2.35 -0.94 -2.20 115.58 117.68 1xk4 h ASN 53 Ca 0.11 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.86 1xk4 h ASN 53 Cb 0.12 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.49 1xk4 h ASN 53 CO -0.01 0.00 0.00 0.29 -1.65 0.00 0.00 177.43 176.06 1xk4 n LYS 54 N -2.62 0.07 -3.75 0.81 5.02 -0.87 -4.56 118.16 112.27 1xk4 n LYS 54 Ca -0.01 0.11 -0.29 0.00 -2.02 0.00 0.00 58.31 56.10 1xk4 n LYS 54 Cb 0.12 -1.59 -0.16 0.00 -0.02 0.00 0.00 35.03 33.38 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 -3.43 3.54 0.40 4.39 3.84 -0.83 -5.01 114.94 117.84 1xk4 s ASN 55 Ca 0.12 -1.25 0.16 0.00 0.21 0.00 0.00 52.86 52.10 1xk4 s ASN 55 Cb 0.16 -0.77 1.03 0.00 -0.55 0.00 0.00 41.25 41.12 1xk4 s ASN 55 CO 0.50 -0.35 1.86 -0.08 -2.79 0.00 0.00 177.10 176.23 1xk4 h GLU 56 N 8.15 0.45 0.00 0.43 4.81 -1.80 0.39 114.58 127.02 1xk4 h GLU 56 Ca -0.15 -0.03 -0.09 0.00 -0.13 0.00 0.00 59.36 58.96 1xk4 h GLU 56 Cb 1.06 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 30.33 1xk4 h GLU 56 CO 0.41 0.30 -0.43 0.87 -0.73 0.00 0.00 179.01 179.43 1xk4 h LYS 57 N 0.46 0.00 -0.30 1.92 1.57 -1.95 -1.32 116.57 116.95 1xk4 h LYS 57 Ca 0.47 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 59.15 1xk4 h LYS 57 Cb 1.08 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.38 1xk4 h LYS 57 CO -0.19 0.43 -0.18 0.28 -0.57 0.00 0.00 179.45 179.21 1xk4 h VAL 58 N 0.00 1.30 -0.81 0.50 2.07 -1.20 -1.41 116.25 116.71 1xk4 h VAL 58 Ca -0.00 -1.31 -0.01 0.00 0.82 0.00 0.00 66.70 66.20 1xk4 h VAL 58 Cb 0.80 1.49 -0.04 0.00 -1.52 0.00 0.00 31.29 32.02 1xk4 h VAL 58 CO 0.06 0.42 0.47 0.40 0.02 0.00 0.00 177.57 178.93 1xk4 h ILE 59 N 0.41 1.23 -0.71 4.57 1.08 -1.23 -1.46 117.51 121.40 1xk4 h ILE 59 Ca 0.06 -0.53 0.03 0.00 -0.39 0.00 0.00 64.86 64.02 1xk4 h ILE 59 Cb 0.72 0.12 -0.04 0.00 -3.07 0.00 0.00 36.82 34.56 1xk4 h ILE 59 CO 0.05 0.25 0.45 -0.33 -0.69 0.00 0.00 178.15 177.88 1xk4 h GLU 60 N 1.11 0.87 -0.61 2.37 5.08 -1.08 -1.46 114.58 120.86 1xk4 h GLU 60 Ca 0.29 -0.05 -0.05 0.00 -1.00 0.00 0.00 59.36 58.54 1xk4 h GLU 60 Cb -0.01 -0.20 -0.03 0.00 0.50 0.00 0.00 28.75 29.02 1xk4 h GLU 60 CO -0.05 0.57 0.17 1.25 -1.00 0.00 0.00 179.01 179.96 1xk4 h HIS 61 N 0.89 1.00 -0.55 4.33 2.76 -0.68 -1.16 115.15 121.74 1xk4 h HIS 61 Ca 0.28 -0.11 0.03 0.00 -2.20 0.00 0.00 60.37 58.38 1xk4 h HIS 61 Cb -0.01 -0.29 -0.04 0.00 1.55 0.00 0.00 27.41 28.63 1xk4 h HIS 61 CO -0.04 0.83 0.32 0.82 -1.30 0.00 0.00 177.93 178.56 1xk4 h ILE 62 N 0.88 1.03 -0.26 6.26 2.04 -0.91 0.48 117.51 127.03 1xk4 h ILE 62 Ca 0.19 -0.21 -0.00 0.00 1.00 0.00 0.00 64.86 65.84 1xk4 h ILE 62 Cb 0.31 0.35 -0.01 0.00 -0.74 0.00 0.00 36.82 36.73 1xk4 h ILE 62 CO -0.00 0.11 0.15 -0.03 0.00 0.00 0.00 178.15 178.38 1xk4 h MET 63 N 0.62 0.35 -0.63 2.37 4.05 -1.02 -2.07 114.93 118.61 1xk4 h MET 63 Ca 0.23 -0.04 0.05 0.00 -0.28 0.00 0.00 59.70 59.66 1xk4 h MET 63 Cb 0.07 -0.07 -0.05 0.00 -0.80 0.00 0.00 31.60 30.74 1xk4 h MET 63 CO -0.12 0.29 0.36 0.93 0.23 0.00 0.00 176.91 178.60 1xk4 h GLU 64 N 0.32 0.66 -0.96 0.39 5.08 -0.85 -0.04 114.58 119.17 1xk4 h GLU 64 Ca 0.09 -0.04 0.05 0.00 -1.00 0.00 0.00 59.36 58.46 1xk4 h GLU 64 Cb 0.03 -0.15 -0.06 0.00 0.50 0.00 0.00 28.75 29.08 1xk4 h GLU 64 CO -0.02 0.43 0.62 -0.44 -1.00 0.00 0.00 179.01 178.61 1xk4 h ASP 65 N 0.68 1.03 1.26 1.42 3.45 -0.78 -2.92 116.42 120.55 1xk4 h ASP 65 Ca 0.27 -0.00 -0.10 0.00 0.43 0.00 0.00 57.03 57.63 1xk4 h ASP 65 Cb 0.13 -0.23 -0.01 0.00 -0.56 0.00 0.00 39.33 38.66 1xk4 h ASP 65 CO -0.16 0.69 -0.47 -0.07 -1.57 0.00 0.00 179.24 177.66 1xk4 h LEU 66 N 1.19 0.00 -7.54 1.55 3.38 -0.60 -3.40 115.31 109.89 1xk4 h LEU 66 Ca 0.39 0.00 -0.63 0.00 0.09 0.00 0.00 57.88 57.74 1xk4 h LEU 66 Cb 0.06 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 40.74 1xk4 h LEU 66 CO -0.14 0.47 2.17 -0.67 0.09 0.00 0.00 178.44 180.36 1xk4 n ASP 67 N -3.32 4.37 0.21 -0.43 2.03 -0.11 -4.77 116.55 114.53 1xk4 n ASP 67 Ca 0.01 -2.86 0.11 0.00 0.52 0.00 0.00 54.79 52.57 1xk4 n ASP 67 Cb 0.67 -1.71 0.19 0.00 -0.72 0.00 0.00 41.12 39.55 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 5.38 0.15 -0.37 5.18 1.35 -1.83 -2.17 112.91 120.60 1xk4 h THR 68 Ca 0.43 -1.16 0.00 0.00 -0.55 0.00 0.00 66.41 65.13 1xk4 h THR 68 Cb 0.84 2.02 0.00 0.00 -1.73 0.00 0.00 68.15 69.28 1xk4 h THR 68 CO 1.51 0.08 0.00 -0.46 -0.25 0.00 0.00 175.52 176.40 1xk4 n ASN 69 N -3.13 2.43 -3.75 5.36 6.94 -1.26 -4.96 115.26 116.89 1xk4 n ASN 69 Ca 0.03 -1.92 -0.27 0.00 -0.02 0.00 0.00 54.58 52.41 1xk4 n ASN 69 Cb 0.54 -0.25 0.05 0.00 -2.36 0.00 0.00 39.78 37.77 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 0.82 -1.32 -0.39 -2.53 0.00 -0.82 -4.88 120.51 111.39 1xk4 n ALA 70 Ca 0.16 0.29 0.07 0.00 0.00 0.00 0.00 53.44 53.97 1xk4 n ALA 70 Cb 0.41 -4.96 0.21 0.00 0.00 0.00 0.00 19.45 15.12 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 -2.93 3.40 -1.43 0.00 5.75 -1.26 -4.97 116.55 115.11 1xk4 n ASP 71 Ca 0.02 -2.24 -0.16 0.00 -0.01 0.00 0.00 54.79 52.41 1xk4 n ASP 71 Cb 0.55 -0.35 -0.04 0.00 -1.03 0.00 0.00 41.12 40.24 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 0.50 -1.15 -3.82 0.11 5.02 -1.26 -4.99 118.16 112.57 1xk4 n LYS 72 Ca 0.16 0.92 -0.12 0.00 -2.02 0.00 0.00 58.31 57.25 1xk4 n LYS 72 Cb 0.58 -5.17 -0.11 0.00 -0.02 0.00 0.00 35.03 30.31 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 -3.93 0.38 -0.26 1.97 -0.21 -1.26 -4.25 119.66 112.11 1xk4 s GLN 73 Ca 0.00 0.01 -0.16 0.00 0.02 0.00 0.00 55.36 55.23 1xk4 s GLN 73 Cb 0.00 0.17 -0.03 0.00 1.00 0.00 0.00 33.01 34.15 1xk4 s GLN 73 CO 0.00 -0.08 0.43 -0.51 -2.12 0.00 0.00 175.29 173.01 1xk4 s LEU 74 N -0.56 4.06 0.84 2.90 1.43 0.43 -4.86 118.68 122.91 1xk4 s LEU 74 Ca -0.07 0.41 -0.11 0.00 -1.03 0.00 0.00 54.13 53.32 1xk4 s LEU 74 Cb -0.04 -2.52 0.09 0.00 0.03 0.00 0.00 46.19 43.75 1xk4 s LEU 74 CO 0.01 -0.21 1.10 -0.94 0.23 0.00 0.00 176.35 176.54 1xk4 s SER 75 N 1.52 4.08 0.26 2.29 1.04 -1.26 -0.68 113.70 120.95 1xk4 s SER 75 Ca 0.18 1.37 -0.02 0.00 0.48 0.00 0.00 55.95 57.95 1xk4 s SER 75 Cb -0.16 -2.07 0.45 0.00 0.10 0.00 0.00 66.02 64.34 1xk4 s SER 75 CO 0.09 -2.24 1.81 0.15 0.98 0.00 0.00 173.24 174.04 1xk4 h PHE 76 N -1.27 0.93 -0.60 5.02 3.57 -1.99 -1.19 116.94 121.41 1xk4 h PHE 76 Ca -0.48 0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.10 1xk4 h PHE 76 Cb 1.28 -0.29 -0.05 0.00 2.79 0.00 0.00 35.95 39.68 1xk4 h PHE 76 CO 0.44 0.37 0.33 0.93 -2.23 0.00 0.00 178.31 178.15 1xk4 h GLU 77 N 0.84 0.61 -0.29 1.11 3.07 -1.97 0.61 114.58 118.57 1xk4 h GLU 77 Ca 0.43 -0.04 -0.07 0.00 -0.50 0.00 0.00 59.36 59.19 1xk4 h GLU 77 Cb 0.42 -0.14 -0.01 0.00 -0.84 0.00 0.00 28.75 28.18 1xk4 h GLU 77 CO -0.26 0.40 -0.09 0.93 -1.40 0.00 0.00 179.01 178.60 1xk4 h GLU 78 N 0.63 0.56 -0.68 2.33 5.08 -1.78 -3.27 114.58 117.46 1xk4 h GLU 78 Ca 0.26 -0.22 0.01 0.00 -1.00 0.00 0.00 59.36 58.41 1xk4 h GLU 78 Cb 0.13 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.31 1xk4 h GLU 78 CO -0.15 0.77 0.44 0.35 -1.00 0.00 0.00 179.01 179.42 1xk4 h PHE 79 N 0.32 0.84 0.00 4.33 3.57 -0.87 -2.96 116.94 122.17 1xk4 h PHE 79 Ca 0.07 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.59 1xk4 h PHE 79 Cb 0.58 -0.28 0.00 0.00 2.79 0.00 0.00 35.95 39.04 1xk4 h PHE 79 CO 0.05 0.51 0.00 0.97 -2.23 0.00 0.00 178.31 177.61 1xk4 h ILE 80 N 0.89 0.00 -0.17 1.41 6.09 -0.93 0.40 117.51 125.20 1xk4 h ILE 80 Ca 0.26 -0.05 -0.14 0.00 -1.37 0.00 0.00 64.86 63.56 1xk4 h ILE 80 Cb -0.06 1.02 -0.01 0.00 0.47 0.00 0.00 36.82 38.23 1xk4 h ILE 80 CO -0.07 0.00 -0.48 0.24 -3.07 0.00 0.00 178.15 174.77 1xk4 h MET 81 N 0.00 0.44 -0.61 2.19 2.86 -1.63 -0.96 114.93 117.23 1xk4 h MET 81 Ca 0.00 -0.25 -0.06 0.00 -2.06 0.00 0.00 59.70 57.34 1xk4 h MET 81 Cb 0.05 0.02 -0.03 0.00 0.06 0.00 0.00 31.60 31.70 1xk4 h MET 81 CO 0.00 0.82 0.16 1.25 1.06 0.00 0.00 176.91 180.20 1xk4 h LEU 82 N 0.35 0.92 -0.50 1.22 5.85 -1.05 -1.40 115.31 120.71 1xk4 h LEU 82 Ca 0.02 -0.23 -0.03 0.00 0.84 0.00 0.00 57.88 58.48 1xk4 h LEU 82 Cb 0.97 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 41.73 1xk4 h LEU 82 CO 0.08 0.91 0.19 0.24 -0.34 0.00 0.00 178.44 179.52 1xk4 h MET 83 N 0.89 0.75 -0.56 1.25 2.86 -1.25 -0.28 114.93 118.59 1xk4 h MET 83 Ca 0.19 -0.14 -0.02 0.00 -2.06 0.00 0.00 59.70 57.67 1xk4 h MET 83 Cb 0.34 -0.12 -0.03 0.00 0.06 0.00 0.00 31.60 31.86 1xk4 h MET 83 CO 0.00 0.67 0.27 0.00 1.06 0.00 0.00 176.91 178.92 1xk4 h ALA 84 N 1.04 0.71 -0.66 6.32 0.00 -1.05 -1.44 119.26 124.18 1xk4 h ALA 84 Ca 0.16 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1xk4 h ALA 84 Cb 0.21 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 1xk4 h ALA 84 CO -0.01 0.27 0.33 0.00 0.00 0.00 0.00 179.25 179.83 1xk4 h ARG 85 N 0.75 0.95 -0.18 0.00 3.08 -0.88 -1.41 114.38 116.69 1xk4 h ARG 85 Ca 0.19 -0.13 -0.12 0.00 0.07 0.00 0.00 59.98 59.99 1xk4 h ARG 85 Cb 0.11 -0.17 -0.01 0.00 0.08 0.00 0.00 29.97 29.97 1xk4 h ARG 85 CO -0.03 0.75 -0.40 -0.07 -1.07 0.00 0.00 179.97 179.16 1xk4 h LEU 86 N 0.92 0.42 -0.31 3.04 4.07 -0.87 -0.62 115.31 121.95 1xk4 h LEU 86 Ca 0.23 -0.18 -0.07 0.00 0.08 0.00 0.00 57.88 57.94 1xk4 h LEU 86 Cb 0.11 -0.12 -0.01 0.00 1.08 0.00 0.00 40.66 41.72 1xk4 h LEU 86 CO -0.03 0.77 -0.08 0.74 -1.08 0.00 0.00 178.44 178.76 1xk4 h THR 87 N 0.33 1.28 -0.51 0.22 2.02 -0.99 -0.83 112.91 114.42 1xk4 h THR 87 Ca 0.03 -1.13 0.03 0.00 0.77 0.00 0.00 66.41 66.11 1xk4 h THR 87 Cb 0.84 1.38 -0.04 0.00 -1.74 0.00 0.00 68.15 68.60 1xk4 h THR 87 CO 0.07 0.36 0.30 -0.25 0.37 0.00 0.00 175.52 176.37 1xk4 h TRP 88 N 0.37 0.56 -0.70 3.16 2.91 -1.06 0.92 115.95 122.11 1xk4 h TRP 88 Ca 0.08 0.02 -0.06 0.00 1.13 0.00 0.00 58.89 60.05 1xk4 h TRP 88 Cb 0.57 -0.18 -0.03 0.00 -0.51 0.00 0.00 29.16 29.02 1xk4 h TRP 88 CO 0.05 0.31 0.20 0.00 -1.03 0.00 0.00 178.44 177.97 1xk4 h ALA 89 N 1.23 1.03 -0.35 2.65 0.00 -0.90 0.71 119.26 123.64 1xk4 h ALA 89 Ca 0.21 -0.23 -0.04 0.00 0.00 0.00 0.00 54.91 54.85 1xk4 h ALA 89 Cb 0.04 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.54 1xk4 h ALA 89 CO -0.10 0.64 0.07 1.03 0.00 0.00 0.00 179.25 180.89 1xk4 h SER 90 N 1.04 0.54 -0.71 0.00 0.87 -0.71 -2.98 113.55 111.60 1xk4 h SER 90 Ca 0.22 -0.25 0.06 0.00 -1.23 0.00 0.00 61.79 60.59 1xk4 h SER 90 Cb 0.32 -0.14 -0.06 0.00 -0.44 0.00 0.00 62.40 62.08 1xk4 h SER 90 CO -0.00 0.65 0.41 -0.74 -0.53 0.00 0.00 176.83 176.62 1xk4 h HIS 91 N 0.41 0.76 0.00 2.24 -0.00 -0.39 -3.51 115.15 114.65 1xk4 h HIS 91 Ca 0.11 0.03 0.00 0.00 -0.00 0.00 0.00 60.37 60.50 1xk4 h HIS 91 Cb 0.33 -0.24 0.00 0.00 -0.00 0.00 0.00 27.41 27.51 1xk4 h HIS 91 CO 0.02 0.37 0.00 0.39 -0.00 0.00 0.00 177.93 178.71