#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 4.16 0.95 1.64 1.75 -1.26 -5.00 119.30 121.54 1xk4 s MET 5 Ca 0.00 2.51 -0.15 0.00 -1.25 0.00 0.00 55.69 56.80 1xk4 s MET 5 Cb 0.00 -3.08 0.19 0.00 2.84 0.00 0.00 34.83 34.79 1xk4 s MET 5 CO 0.00 -0.65 1.30 -1.54 -0.65 0.00 0.00 175.02 173.49 1xk4 s SER 6 N 0.85 3.20 0.12 1.11 1.04 -1.26 -4.80 113.70 113.96 1xk4 s SER 6 Ca 0.68 0.24 -0.20 0.00 0.48 0.00 0.00 55.95 57.15 1xk4 s SER 6 Cb -0.47 -0.30 -0.05 0.00 0.10 0.00 0.00 66.02 65.29 1xk4 s SER 6 CO 0.38 -2.67 1.73 -0.61 0.98 0.00 0.00 173.24 173.05 1xk4 h GLN 7 N -1.57 0.08 -0.48 4.02 4.15 -1.99 -0.32 115.11 119.00 1xk4 h GLN 7 Ca -0.44 -0.00 -0.07 0.00 0.77 0.00 0.00 58.65 58.91 1xk4 h GLN 7 Cb 1.24 -0.02 -0.02 0.00 0.21 0.00 0.00 27.48 28.89 1xk4 h GLN 7 CO 0.38 0.05 0.04 1.25 -1.93 0.00 0.00 178.83 178.63 1xk4 h LEU 8 N 0.08 0.79 -0.92 -2.39 5.85 -2.00 -1.69 115.31 115.04 1xk4 h LEU 8 Ca 0.08 -0.28 -0.01 0.00 0.84 0.00 0.00 57.88 58.51 1xk4 h LEU 8 Cb 0.08 -0.21 -0.04 0.00 0.37 0.00 0.00 40.66 40.86 1xk4 h LEU 8 CO -0.12 0.88 0.54 -0.33 -0.34 0.00 0.00 178.44 179.07 1xk4 h GLU 9 N 0.68 1.25 -0.66 1.25 5.08 -1.88 -1.77 114.58 118.54 1xk4 h GLU 9 Ca 0.14 -0.12 -0.05 0.00 -1.00 0.00 0.00 59.36 58.32 1xk4 h GLU 9 Cb 0.44 -0.26 -0.03 0.00 0.50 0.00 0.00 28.75 29.41 1xk4 h GLU 9 CO 0.02 0.89 0.20 0.00 -1.00 0.00 0.00 179.01 179.11 1xk4 h ARG 10 N 1.27 1.02 -0.51 2.33 3.08 -0.71 -0.42 114.38 120.43 1xk4 h ARG 10 Ca 0.33 -0.21 -0.11 0.00 0.07 0.00 0.00 59.98 60.05 1xk4 h ARG 10 Cb -0.03 -0.15 -0.02 0.00 0.08 0.00 0.00 29.97 29.85 1xk4 h ARG 10 CO -0.06 0.88 -0.13 -0.91 -1.07 0.00 0.00 179.97 178.68 1xk4 h ASN 11 N 0.98 0.97 -0.44 7.04 2.35 -0.86 -0.76 115.58 124.86 1xk4 h ASN 11 Ca 0.21 -0.32 -0.08 0.00 -0.55 0.00 0.00 56.30 55.57 1xk4 h ASN 11 Cb 0.29 -0.26 -0.02 0.00 0.05 0.00 0.00 38.32 38.38 1xk4 h ASN 11 CO -0.01 1.10 -0.02 0.40 -1.65 0.00 0.00 177.43 177.25 1xk4 h ILE 12 N 0.86 1.26 -0.87 2.81 2.04 -1.18 -1.99 117.51 120.44 1xk4 h ILE 12 Ca 0.13 -1.07 0.01 0.00 1.00 0.00 0.00 64.86 64.93 1xk4 h ILE 12 Cb 0.68 1.08 -0.04 0.00 -0.74 0.00 0.00 36.82 37.80 1xk4 h ILE 12 CO 0.05 0.37 0.58 -0.08 0.00 0.00 0.00 178.15 179.07 1xk4 h GLU 13 N 0.63 1.13 -0.78 2.37 4.81 -0.78 0.99 114.58 122.96 1xk4 h GLU 13 Ca 0.12 -0.07 -0.05 0.00 -0.13 0.00 0.00 59.36 59.23 1xk4 h GLU 13 Cb 0.52 -0.26 -0.03 0.00 0.63 0.00 0.00 28.75 29.61 1xk4 h GLU 13 CO 0.03 0.75 0.29 1.15 -0.73 0.00 0.00 179.01 180.50 1xk4 h THR 14 N 1.17 1.26 -0.13 0.32 2.02 -0.77 0.96 112.91 117.74 1xk4 h THR 14 Ca 0.33 -0.85 -0.02 0.00 0.77 0.00 0.00 66.41 66.64 1xk4 h THR 14 Cb -0.11 0.35 -0.00 0.00 -1.74 0.00 0.00 68.15 66.65 1xk4 h THR 14 CO -0.08 0.34 0.01 0.40 0.37 0.00 0.00 175.52 176.57 1xk4 h ILE 15 N 1.14 1.23 -0.58 3.11 2.04 -0.52 -1.44 117.51 122.49 1xk4 h ILE 15 Ca 0.26 -0.73 -0.00 0.00 1.00 0.00 0.00 64.86 65.38 1xk4 h ILE 15 Cb 0.24 1.47 -0.03 0.00 -0.74 0.00 0.00 36.82 37.76 1xk4 h ILE 15 CO -0.02 0.21 0.35 0.40 0.00 0.00 0.00 178.15 179.09 1xk4 h ILE 16 N -0.02 1.17 -0.58 -0.67 2.04 -0.73 -2.05 117.51 116.67 1xk4 h ILE 16 Ca 0.04 -0.39 -0.11 0.00 1.00 0.00 0.00 64.86 65.40 1xk4 h ILE 16 Cb 0.32 0.38 -0.02 0.00 -0.74 0.00 0.00 36.82 36.76 1xk4 h ILE 16 CO 0.00 0.18 -0.05 -1.13 0.00 0.00 0.00 178.15 177.15 1xk4 h ASN 17 N 0.79 1.05 -0.42 1.72 -1.24 -0.77 -1.96 115.58 114.74 1xk4 h ASN 17 Ca 0.21 -0.33 0.04 0.00 0.71 0.00 0.00 56.30 56.93 1xk4 h ASN 17 Cb -0.01 -0.28 -0.04 0.00 0.73 0.00 0.00 38.32 38.71 1xk4 h ASN 17 CO -0.04 1.13 0.19 0.74 -1.29 0.00 0.00 177.43 178.16 1xk4 h THR 18 N 0.95 0.94 -0.63 -3.57 2.02 -1.20 -0.30 112.91 111.12 1xk4 h THR 18 Ca 0.16 -0.14 0.04 0.00 0.77 0.00 0.00 66.41 67.24 1xk4 h THR 18 Cb 0.62 0.52 -0.04 0.00 -1.74 0.00 0.00 68.15 67.51 1xk4 h THR 18 CO 0.04 0.07 0.38 0.15 0.37 0.00 0.00 175.52 176.53 1xk4 h PHE 19 N 0.39 0.70 -0.63 3.16 3.57 -1.29 -2.99 116.94 119.86 1xk4 h PHE 19 Ca 0.18 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.66 1xk4 h PHE 19 Cb 0.11 -0.22 -0.03 0.00 2.79 0.00 0.00 35.95 38.60 1xk4 h PHE 19 CO -0.11 0.38 0.21 1.25 -2.23 0.00 0.00 178.31 177.81 1xk4 h HIS 20 N 0.73 0.99 -0.92 0.41 2.76 -1.11 -0.88 115.15 117.14 1xk4 h HIS 20 Ca 0.26 -0.09 0.19 0.00 -2.20 0.00 0.00 60.37 58.52 1xk4 h HIS 20 Cb 0.07 -0.29 -0.11 0.00 1.55 0.00 0.00 27.41 28.63 1xk4 h HIS 20 CO -0.06 0.81 0.49 0.37 -1.30 0.00 0.00 177.93 178.23 1xk4 h GLN 21 N 0.89 0.58 0.05 5.26 5.75 -0.90 -2.58 115.11 124.16 1xk4 h GLN 21 Ca 0.20 -0.04 -0.35 0.00 -0.15 0.00 0.00 58.65 58.32 1xk4 h GLN 21 Cb 0.27 -0.13 -0.04 0.00 1.07 0.00 0.00 27.48 28.64 1xk4 h GLN 21 CO -0.01 0.39 -2.06 0.66 -2.65 0.00 0.00 178.83 175.16 1xk4 n TYR 22 N -4.89 0.77 0.19 3.99 4.02 -1.13 -4.43 117.16 115.68 1xk4 n TYR 22 Ca 0.21 0.21 0.03 0.00 -0.01 0.00 0.00 57.90 58.34 1xk4 n TYR 22 Cb 0.55 -1.12 0.39 0.00 -0.02 0.00 0.00 39.34 39.15 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 0.03 0.03 0.50 7.72 4.64 -0.95 -2.85 113.55 122.67 1xk4 h SER 23 Ca -0.43 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 60.88 1xk4 h SER 23 Cb 2.04 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 64.12 1xk4 h SER 23 CO 0.05 0.33 -0.08 0.55 -0.87 0.00 0.00 176.83 176.81 1xk4 n VAL 24 N -4.17 0.00 -0.02 0.95 3.14 -0.99 -3.96 118.33 113.27 1xk4 n VAL 24 Ca -0.02 -0.03 -0.01 0.00 -2.96 0.00 0.00 64.34 61.32 1xk4 n VAL 24 Cb 0.35 -0.26 0.25 0.00 -1.06 0.00 0.00 33.84 33.12 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 0.27 0.58 -1.73 1.45 1.57 -1.72 -3.46 116.57 113.53 1xk4 h LYS 25 Ca 0.00 -0.14 0.03 0.00 -1.87 0.00 0.00 60.65 58.66 1xk4 h LYS 25 Cb 0.35 -0.08 -0.23 0.00 0.08 0.00 0.00 32.23 32.35 1xk4 h LYS 25 CO 0.00 0.63 0.38 -1.17 -0.57 0.00 0.00 179.45 178.71 1xk4 s LEU 26 N -9.03 -0.52 0.00 2.94 1.98 -1.25 -5.14 118.68 107.65 1xk4 s LEU 26 Ca -0.08 0.80 0.00 0.00 -2.89 0.00 0.00 54.13 51.96 1xk4 s LEU 26 Cb 0.15 2.10 0.00 0.00 0.66 0.00 0.00 46.19 49.10 1xk4 s LEU 26 CO 0.78 -0.31 0.00 0.61 -1.89 0.00 0.00 176.35 175.53 1xk4 n GLY 27 N 1.59 -0.52 3.73 7.98 0.00 -1.26 -4.71 105.19 112.01 1xk4 n GLY 27 Ca -0.13 -1.13 -0.42 0.00 0.00 0.00 0.00 46.02 44.34 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 3.04 -0.93 1.61 3.76 -1.26 -4.88 115.29 116.63 1xk4 s HIS 28 Ca 0.00 0.84 0.22 0.00 -0.15 0.00 0.00 55.06 55.97 1xk4 s HIS 28 Cb 0.00 -3.87 0.91 0.00 1.11 0.00 0.00 32.58 30.74 1xk4 s HIS 28 CO 0.00 -3.02 1.70 -0.35 -0.85 0.00 0.00 174.74 172.22 1xk4 n PRO 29 N 3.12 0.04 -0.30 8.40 -0.04 -1.26 -2.91 135.00 142.06 1xk4 n PRO 29 Ca 0.10 0.16 0.08 0.00 -0.04 0.00 0.00 63.50 63.81 1xk4 n PRO 29 Cb 0.39 -1.56 0.20 0.00 -0.04 0.00 0.00 33.50 32.50 1xk4 n PRO 29 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1xk4 n ASP 30 N -1.63 3.31 -4.21 3.54 2.03 -1.26 -3.45 116.55 114.88 1xk4 n ASP 30 Ca 0.05 -2.84 -0.13 0.00 0.52 0.00 0.00 54.79 52.39 1xk4 n ASP 30 Cb 0.26 -0.45 -0.10 0.00 -0.72 0.00 0.00 41.12 40.12 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 0.99 -0.26 5.18 -4.23 -1.14 -4.24 115.64 109.45 1xk4 s THR 31 Ca 0.35 -1.91 -0.11 0.00 -1.18 0.00 0.00 61.69 58.84 1xk4 s THR 31 Cb 0.28 -1.66 -0.05 0.00 1.34 0.00 0.00 72.50 72.40 1xk4 s THR 31 CO 0.08 -0.72 0.18 -0.76 -0.54 0.00 0.00 174.62 172.86 1xk4 s LEU 32 N -2.92 4.07 0.87 4.79 1.43 0.21 -4.55 118.68 122.58 1xk4 s LEU 32 Ca 0.12 0.06 -0.12 0.00 -1.03 0.00 0.00 54.13 53.16 1xk4 s LEU 32 Cb 0.02 -2.12 0.15 0.00 0.03 0.00 0.00 46.19 44.27 1xk4 s LEU 32 CO -0.01 0.01 1.22 0.54 0.23 0.00 0.00 176.35 178.34 1xk4 s ASN 33 N 1.39 3.73 0.23 2.29 2.20 -1.26 0.03 114.94 123.55 1xk4 s ASN 33 Ca 0.07 0.33 -0.07 0.00 -0.94 0.00 0.00 52.86 52.25 1xk4 s ASN 33 Cb -0.15 -0.57 0.19 0.00 -2.00 0.00 0.00 41.25 38.73 1xk4 s ASN 33 CO 0.08 -2.34 1.84 -0.61 -2.94 0.00 0.00 177.10 173.13 1xk4 h GLN 34 N -1.28 1.23 -0.49 3.55 4.15 -1.99 0.88 115.11 121.16 1xk4 h GLN 34 Ca -0.44 -0.16 -0.10 0.00 0.77 0.00 0.00 58.65 58.72 1xk4 h GLN 34 Cb 1.27 -0.23 -0.02 0.00 0.21 0.00 0.00 27.48 28.71 1xk4 h GLN 34 CO 0.47 0.92 -0.10 0.78 -1.93 0.00 0.00 178.83 178.97 1xk4 h GLY 35 N 1.23 0.97 1.30 2.39 0.00 -1.96 -0.64 103.07 106.35 1xk4 h GLY 35 Ca 0.30 -0.75 -0.16 0.00 0.00 0.00 0.00 47.33 46.73 1xk4 h GLY 35 CO -0.04 0.69 -0.44 0.83 0.00 0.00 0.00 176.54 177.57 1xk4 h GLU 36 N 0.81 0.76 -0.70 4.80 5.08 -1.77 -2.20 114.58 121.35 1xk4 h GLU 36 Ca 0.13 -0.42 -0.04 0.00 -1.00 0.00 0.00 59.36 58.03 1xk4 h GLU 36 Cb 0.62 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.86 1xk4 h GLU 36 CO 0.04 1.05 0.27 0.35 -1.00 0.00 0.00 179.01 179.71 1xk4 h PHE 37 N 0.61 1.09 -0.75 4.33 3.57 -0.64 -1.83 116.94 123.32 1xk4 h PHE 37 Ca 0.04 -0.09 -0.06 0.00 3.53 0.00 0.00 57.97 61.39 1xk4 h PHE 37 Cb 1.00 -0.32 -0.03 0.00 2.79 0.00 0.00 35.95 39.39 1xk4 h PHE 37 CO 0.05 0.85 0.25 0.87 -2.23 0.00 0.00 178.31 178.10 1xk4 h LYS 38 N 1.01 1.16 -0.43 1.11 1.57 -1.03 -1.41 116.57 118.56 1xk4 h LYS 38 Ca 0.23 -0.24 -0.03 0.00 -1.87 0.00 0.00 60.65 58.74 1xk4 h LYS 38 Cb 0.23 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.35 1xk4 h LYS 38 CO -0.02 0.98 0.14 1.49 -0.57 0.00 0.00 179.45 181.47 1xk4 h GLU 39 N 1.12 0.67 -0.27 3.15 4.81 -1.24 -0.07 114.58 122.75 1xk4 h GLU 39 Ca 0.24 -0.14 -0.03 0.00 -0.13 0.00 0.00 59.36 59.30 1xk4 h GLU 39 Cb 0.29 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.56 1xk4 h GLU 39 CO -0.01 0.65 0.04 1.25 -0.73 0.00 0.00 179.01 180.21 1xk4 h LEU 40 N 0.55 0.42 -0.73 1.64 6.46 -1.12 -1.99 115.31 120.55 1xk4 h LEU 40 Ca 0.14 -0.26 -0.03 0.00 -0.12 0.00 0.00 57.88 57.61 1xk4 h LEU 40 Cb 0.26 -0.11 -0.03 0.00 -0.73 0.00 0.00 40.66 40.04 1xk4 h LEU 40 CO -0.01 0.57 0.35 0.58 -0.62 0.00 0.00 178.44 179.31 1xk4 h VAL 41 N 0.25 1.24 -0.88 1.05 2.07 -1.21 0.26 116.25 119.04 1xk4 h VAL 41 Ca 0.08 -0.68 0.02 0.00 0.82 0.00 0.00 66.70 66.95 1xk4 h VAL 41 Cb 0.33 0.34 -0.05 0.00 -1.52 0.00 0.00 31.29 30.39 1xk4 h VAL 41 CO 0.01 0.28 0.58 0.03 0.02 0.00 0.00 177.57 178.49 1xk4 h ARG 42 N 1.02 1.11 0.00 1.57 2.47 -0.75 -2.57 114.38 117.23 1xk4 h ARG 42 Ca 0.25 -0.07 -0.23 0.00 -1.26 0.00 0.00 59.98 58.67 1xk4 h ARG 42 Cb 0.13 -0.25 -0.03 0.00 -1.65 0.00 0.00 29.97 28.16 1xk4 h ARG 42 CO -0.03 0.74 -1.61 1.63 0.56 0.00 0.00 179.97 181.25 1xk4 n LYS 43 N -4.50 0.55 0.11 0.04 5.02 -0.77 -3.87 118.16 114.74 1xk4 n LYS 43 Ca 0.11 0.33 0.13 0.00 -2.02 0.00 0.00 58.31 56.86 1xk4 n LYS 43 Cb 0.06 -1.54 0.31 0.00 -0.02 0.00 0.00 35.03 33.84 1xk4 n LYS 43 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 1xk4 h ASP 44 N -1.00 0.00 -0.16 4.39 3.32 -0.62 -3.25 116.42 119.10 1xk4 h ASP 44 Ca -0.35 -0.04 -0.12 0.00 0.02 0.00 0.00 57.03 56.55 1xk4 h ASP 44 Cb 1.24 0.00 -0.09 0.00 0.22 0.00 0.00 39.33 40.70 1xk4 h ASP 44 CO -0.21 0.02 -0.57 0.18 -1.72 0.00 0.00 179.24 176.94 1xk4 n LEU 45 N -2.36 3.17 0.29 1.55 4.77 -0.97 -4.83 117.00 118.61 1xk4 n LEU 45 Ca 0.05 -4.08 0.14 0.00 -0.03 0.00 0.00 56.01 52.08 1xk4 n LEU 45 Cb 0.45 -0.49 0.86 0.00 -2.33 0.00 0.00 43.42 41.91 1xk4 n LEU 45 CO 0.32 1.55 1.11 0.06 -1.33 0.00 0.00 177.39 179.11 1xk4 h GLN 46 N 1.25 0.00 0.00 3.23 3.07 -1.59 -1.10 115.11 119.97 1xk4 h GLN 46 Ca 0.08 0.00 -0.34 0.00 0.09 0.00 0.00 58.65 58.48 1xk4 h GLN 46 Cb 1.12 0.00 -0.05 0.00 0.08 0.00 0.00 27.48 28.63 1xk4 h GLN 46 CO 0.16 0.00 -1.86 0.09 0.09 0.00 0.00 178.83 177.31 1xk4 n ASN 47 N -3.97 1.91 -0.22 0.06 3.02 -1.26 -3.32 115.26 111.48 1xk4 n ASN 47 Ca -0.03 0.38 -0.02 0.00 -0.03 0.00 0.00 54.58 54.89 1xk4 n ASN 47 Cb 0.09 -0.89 0.18 0.00 -0.61 0.00 0.00 39.78 38.55 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 1.00 -0.67 3.10 0.05 -1.91 -2.30 116.94 115.21 1xk4 h PHE 48 Ca -0.51 -0.03 -0.40 0.00 3.82 0.00 0.00 57.97 60.85 1xk4 h PHE 48 Cb 1.44 -0.32 -0.23 0.00 2.00 0.00 0.00 35.95 38.84 1xk4 h PHE 48 CO -0.01 0.72 0.17 1.28 -0.18 0.00 0.00 178.31 180.29 1xk4 n LEU 49 N -4.34 5.49 -0.03 1.54 4.77 -0.42 -4.80 117.00 119.20 1xk4 n LEU 49 Ca 0.07 -3.95 -0.08 0.00 -0.03 0.00 0.00 56.01 52.02 1xk4 n LEU 49 Cb 0.12 -0.71 -0.02 0.00 -2.33 0.00 0.00 43.42 40.48 1xk4 n LEU 49 CO 0.38 1.36 0.79 0.50 -1.33 0.00 0.00 177.39 179.09 1xk4 h LYS 50 N 1.31 -0.09 -0.28 3.23 3.64 -1.41 0.14 116.57 123.11 1xk4 h LYS 50 Ca 0.41 0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.78 1xk4 h LYS 50 Cb 1.81 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 33.64 1xk4 h LYS 50 CO 0.82 -0.06 0.10 -0.22 -2.27 0.00 0.00 179.45 177.82 1xk4 h LYS 51 N -0.10 0.43 -0.48 1.90 3.64 -1.87 -3.20 116.57 116.90 1xk4 h LYS 51 Ca 0.11 -0.09 -0.07 0.00 -1.27 0.00 0.00 60.65 59.33 1xk4 h LYS 51 Cb 0.26 -0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 31.99 1xk4 h LYS 51 CO -0.26 0.47 -0.00 0.93 -2.27 0.00 0.00 179.45 178.33 1xk4 h GLU 52 N 0.30 0.79 -0.00 1.90 3.07 -1.83 -2.41 114.58 116.39 1xk4 h GLU 52 Ca 0.09 -0.21 0.00 0.00 -0.50 0.00 0.00 59.36 58.74 1xk4 h GLU 52 Cb 0.21 -0.09 -0.00 0.00 -0.84 0.00 0.00 28.75 28.03 1xk4 h GLU 52 CO -0.01 0.80 0.09 -0.91 -1.40 0.00 0.00 179.01 177.58 1xk4 h ASN 53 N 0.74 0.00 0.97 1.42 2.35 -0.71 -2.11 115.58 118.23 1xk4 h ASN 53 Ca 0.14 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.89 1xk4 h ASN 53 Cb 0.45 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.82 1xk4 h ASN 53 CO 0.02 0.00 0.00 0.29 -1.65 0.00 0.00 177.43 176.09 1xk4 n LYS 54 N -3.07 0.19 -3.82 0.81 5.02 -0.91 -4.48 118.16 111.90 1xk4 n LYS 54 Ca -0.03 0.32 -0.29 0.00 -2.02 0.00 0.00 58.31 56.29 1xk4 n LYS 54 Cb 0.16 -1.80 -0.16 0.00 -0.02 0.00 0.00 35.03 33.20 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 3.45 0.42 4.39 3.84 -0.79 -5.01 114.94 117.06 1xk4 s ASN 55 Ca 0.07 -1.08 0.15 0.00 0.21 0.00 0.00 52.86 52.21 1xk4 s ASN 55 Cb 0.11 -0.88 1.03 0.00 -0.55 0.00 0.00 41.25 40.96 1xk4 s ASN 55 CO 0.46 -0.29 1.93 -0.08 -2.79 0.00 0.00 177.10 176.32 1xk4 h GLU 56 N 8.10 0.42 -0.16 0.43 4.81 -1.79 -1.62 114.58 124.76 1xk4 h GLU 56 Ca -0.16 -0.03 -0.12 0.00 -0.13 0.00 0.00 59.36 58.92 1xk4 h GLU 56 Cb 1.09 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 30.36 1xk4 h GLU 56 CO 0.39 0.28 -0.43 0.87 -0.73 0.00 0.00 179.01 179.38 1xk4 h LYS 57 N 0.43 0.38 -0.27 1.92 1.57 -1.95 -1.46 116.57 117.20 1xk4 h LYS 57 Ca 0.35 -0.20 -0.00 0.00 -1.87 0.00 0.00 60.65 58.93 1xk4 h LYS 57 Cb 0.77 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.07 1xk4 h LYS 57 CO -0.11 0.75 0.15 0.28 -0.57 0.00 0.00 179.45 179.95 1xk4 h VAL 58 N 0.32 1.11 -0.45 0.50 2.07 -1.58 -0.82 116.25 117.40 1xk4 h VAL 58 Ca 0.02 -0.28 0.05 0.00 0.82 0.00 0.00 66.70 67.31 1xk4 h VAL 58 Cb 0.89 0.81 -0.04 0.00 -1.52 0.00 0.00 31.29 31.43 1xk4 h VAL 58 CO 0.07 0.11 0.19 0.40 0.02 0.00 0.00 177.57 178.36 1xk4 h ILE 59 N 0.33 0.91 -0.76 4.57 1.08 -1.36 -1.24 117.51 121.04 1xk4 h ILE 59 Ca 0.10 -0.13 0.07 0.00 -0.39 0.00 0.00 64.86 64.51 1xk4 h ILE 59 Cb 0.04 0.49 -0.06 0.00 -3.07 0.00 0.00 36.82 34.22 1xk4 h ILE 59 CO -0.02 0.07 0.43 -0.33 -0.69 0.00 0.00 178.15 177.62 1xk4 h GLU 60 N 0.39 0.75 -0.35 2.37 5.08 -1.07 -1.50 114.58 120.25 1xk4 h GLU 60 Ca 0.20 -0.04 -0.10 0.00 -1.00 0.00 0.00 59.36 58.42 1xk4 h GLU 60 Cb 0.15 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.22 1xk4 h GLU 60 CO -0.17 0.49 -0.19 0.45 -1.00 0.00 0.00 179.01 178.59 1xk4 h HIS 61 N 0.77 0.72 -0.09 4.33 3.86 -0.59 -1.24 115.15 122.91 1xk4 h HIS 61 Ca 0.35 -0.15 -0.00 0.00 -1.16 0.00 0.00 60.37 59.41 1xk4 h HIS 61 Cb 0.25 -0.18 -0.00 0.00 1.06 0.00 0.00 27.41 28.54 1xk4 h HIS 61 CO -0.07 0.80 0.05 0.82 0.86 0.00 0.00 177.93 180.39 1xk4 h ILE 62 N 0.58 1.07 -0.76 2.45 2.04 -0.79 -0.58 117.51 121.52 1xk4 h ILE 62 Ca 0.09 -0.20 0.00 0.00 1.00 0.00 0.00 64.86 65.75 1xk4 h ILE 62 Cb 0.65 1.05 -0.04 0.00 -0.74 0.00 0.00 36.82 37.75 1xk4 h ILE 62 CO 0.05 0.07 0.49 -0.03 0.00 0.00 0.00 178.15 178.72 1xk4 h MET 63 N 0.06 1.02 -0.81 2.37 4.05 -1.11 -1.51 114.93 119.00 1xk4 h MET 63 Ca 0.03 -0.07 -0.04 0.00 -0.28 0.00 0.00 59.70 59.34 1xk4 h MET 63 Cb 0.06 -0.22 -0.04 0.00 -0.80 0.00 0.00 31.60 30.60 1xk4 h MET 63 CO -0.01 0.69 0.36 0.93 0.23 0.00 0.00 176.91 179.11 1xk4 h GLU 64 N 1.04 1.19 -0.51 0.39 5.08 -0.93 -0.86 114.58 119.98 1xk4 h GLU 64 Ca 0.28 -0.20 -0.08 0.00 -1.00 0.00 0.00 59.36 58.36 1xk4 h GLU 64 Cb -0.09 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 28.93 1xk4 h GLU 64 CO -0.06 0.94 0.00 -0.44 -1.00 0.00 0.00 179.01 178.45 1xk4 h ASP 65 N 1.17 0.82 1.46 1.42 3.45 -0.83 -2.66 116.42 121.26 1xk4 h ASP 65 Ca 0.28 -0.21 -0.01 0.00 0.43 0.00 0.00 57.03 57.51 1xk4 h ASP 65 Cb 0.17 -0.22 -0.00 0.00 -0.56 0.00 0.00 39.33 38.72 1xk4 h ASP 65 CO -0.03 0.89 -0.07 -0.07 -1.57 0.00 0.00 179.24 178.39 1xk4 h LEU 66 N 0.79 0.00 -7.14 1.55 3.38 -0.63 -3.40 115.31 109.87 1xk4 h LEU 66 Ca 0.15 0.00 -0.72 0.00 0.09 0.00 0.00 57.88 57.40 1xk4 h LEU 66 Cb 0.47 0.00 -0.12 0.00 0.09 0.00 0.00 40.66 41.11 1xk4 h LEU 66 CO 0.02 0.07 2.09 -0.67 0.09 0.00 0.00 178.44 180.04 1xk4 n ASP 67 N -3.15 4.86 0.23 -0.43 2.03 -0.39 -4.79 116.55 114.91 1xk4 n ASP 67 Ca 0.02 -2.97 0.10 0.00 0.52 0.00 0.00 54.79 52.47 1xk4 n ASP 67 Cb 0.45 -1.62 0.53 0.00 -0.72 0.00 0.00 41.12 39.76 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 4.57 0.59 -0.66 5.18 1.35 -1.82 -1.40 112.91 120.72 1xk4 h THR 68 Ca 0.42 -0.98 0.00 0.00 -0.55 0.00 0.00 66.41 65.30 1xk4 h THR 68 Cb 0.77 1.65 0.00 0.00 -1.73 0.00 0.00 68.15 68.84 1xk4 h THR 68 CO 1.52 0.21 0.00 -0.46 -0.25 0.00 0.00 175.52 176.53 1xk4 n ASN 69 N -3.48 3.56 -3.24 5.36 6.94 -1.26 -4.97 115.26 118.18 1xk4 n ASN 69 Ca -0.01 -2.00 -0.23 0.00 -0.02 0.00 0.00 54.58 52.32 1xk4 n ASN 69 Cb 0.38 -0.44 0.05 0.00 -2.36 0.00 0.00 39.78 37.41 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 1.45 -1.09 -0.42 -2.53 0.00 -0.53 -4.89 120.51 112.50 1xk4 n ALA 70 Ca 0.22 0.32 0.09 0.00 0.00 0.00 0.00 53.44 54.08 1xk4 n ALA 70 Cb 0.56 -4.43 0.28 0.00 0.00 0.00 0.00 19.45 15.86 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 -2.69 3.84 -0.78 0.00 5.68 -1.26 -4.97 116.55 116.37 1xk4 n ASP 71 Ca -0.07 -2.18 -0.09 0.00 -0.50 0.00 0.00 54.79 51.95 1xk4 n ASP 71 Cb 0.60 -0.44 -0.03 0.00 -1.14 0.00 0.00 41.12 40.11 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 1.03 -0.67 -3.84 0.11 5.02 -1.26 -5.00 118.16 113.55 1xk4 n LYS 72 Ca 0.21 0.77 -0.11 0.00 -2.02 0.00 0.00 58.31 57.15 1xk4 n LYS 72 Cb 0.65 -4.69 -0.09 0.00 -0.02 0.00 0.00 35.03 30.88 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 -3.08 0.62 -0.25 1.97 -0.21 -1.26 -4.25 119.66 113.20 1xk4 s GLN 73 Ca 0.00 -0.47 -0.08 0.00 0.02 0.00 0.00 55.36 54.83 1xk4 s GLN 73 Cb 0.00 0.26 -0.03 0.00 1.00 0.00 0.00 33.01 34.24 1xk4 s GLN 73 CO 0.00 -0.17 0.09 -0.51 -2.12 0.00 0.00 175.29 172.58 1xk4 s LEU 74 N -1.72 3.55 0.92 2.90 1.43 0.10 -4.86 118.68 121.01 1xk4 s LEU 74 Ca -0.10 -0.16 -0.12 0.00 -1.03 0.00 0.00 54.13 52.72 1xk4 s LEU 74 Cb -0.04 -1.96 0.14 0.00 0.03 0.00 0.00 46.19 44.37 1xk4 s LEU 74 CO -0.01 -0.02 1.13 -0.94 0.23 0.00 0.00 176.35 176.74 1xk4 s SER 75 N 1.55 3.41 0.24 2.29 1.04 -1.26 -0.62 113.70 120.34 1xk4 s SER 75 Ca 0.06 1.00 -0.07 0.00 0.48 0.00 0.00 55.95 57.42 1xk4 s SER 75 Cb -0.15 -1.59 0.25 0.00 0.10 0.00 0.00 66.02 64.62 1xk4 s SER 75 CO 0.05 -2.62 1.90 0.15 0.98 0.00 0.00 173.24 173.70 1xk4 h PHE 76 N -1.54 1.12 -0.66 5.02 3.57 -1.99 -1.01 116.94 121.44 1xk4 h PHE 76 Ca -0.51 0.03 0.07 0.00 3.53 0.00 0.00 57.97 61.09 1xk4 h PHE 76 Cb 1.33 -0.38 -0.06 0.00 2.79 0.00 0.00 35.95 39.64 1xk4 h PHE 76 CO 0.30 0.68 0.35 0.93 -2.23 0.00 0.00 178.31 178.33 1xk4 h GLU 77 N 1.18 0.61 -0.25 1.11 3.07 -1.96 -0.67 114.58 117.67 1xk4 h GLU 77 Ca 0.34 -0.04 -0.14 0.00 -0.50 0.00 0.00 59.36 59.03 1xk4 h GLU 77 Cb -0.07 -0.14 -0.00 0.00 -0.84 0.00 0.00 28.75 27.70 1xk4 h GLU 77 CO -0.09 0.40 -0.39 0.93 -1.40 0.00 0.00 179.01 178.46 1xk4 h GLU 78 N 0.63 0.71 -0.35 2.33 5.08 -1.78 -3.27 114.58 117.92 1xk4 h GLU 78 Ca 0.31 -0.42 -0.04 0.00 -1.00 0.00 0.00 59.36 58.20 1xk4 h GLU 78 Cb 0.24 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.52 1xk4 h GLU 78 CO -0.21 1.04 0.05 0.35 -1.00 0.00 0.00 179.01 179.24 1xk4 h PHE 79 N 0.43 0.54 0.00 4.33 3.57 -0.74 -2.97 116.94 122.10 1xk4 h PHE 79 Ca 0.02 -0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.48 1xk4 h PHE 79 Cb 0.98 -0.16 0.00 0.00 2.79 0.00 0.00 35.95 39.56 1xk4 h PHE 79 CO 0.08 0.50 0.00 0.97 -2.23 0.00 0.00 178.31 177.63 1xk4 h ILE 80 N 0.51 0.00 -0.92 1.41 2.10 -1.18 -1.48 117.51 117.95 1xk4 h ILE 80 Ca 0.12 -0.52 0.03 0.00 1.08 0.00 0.00 64.86 65.56 1xk4 h ILE 80 Cb 0.26 1.46 -0.05 0.00 -1.09 0.00 0.00 36.82 37.40 1xk4 h ILE 80 CO 0.00 0.00 0.60 0.24 -1.08 0.00 0.00 178.15 177.91 1xk4 h MET 81 N 0.00 1.15 -0.94 2.19 2.86 -1.65 -1.00 114.93 117.55 1xk4 h MET 81 Ca 0.00 -0.07 0.01 0.00 -2.06 0.00 0.00 59.70 57.58 1xk4 h MET 81 Cb 0.58 -0.26 -0.05 0.00 0.06 0.00 0.00 31.60 31.93 1xk4 h MET 81 CO 0.00 0.76 0.62 1.25 1.06 0.00 0.00 176.91 180.60 1xk4 h LEU 82 N 1.19 1.07 -0.63 1.22 5.85 -1.42 -1.44 115.31 121.15 1xk4 h LEU 82 Ca 0.36 -0.03 -0.11 0.00 0.84 0.00 0.00 57.88 58.94 1xk4 h LEU 82 Cb -0.04 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 40.71 1xk4 h LEU 82 CO -0.11 0.77 -0.13 0.24 -0.34 0.00 0.00 178.44 178.87 1xk4 h MET 83 N 1.26 0.94 -0.34 1.25 2.86 -1.24 -0.72 114.93 118.95 1xk4 h MET 83 Ca 0.35 -0.35 -0.15 0.00 -2.06 0.00 0.00 59.70 57.49 1xk4 h MET 83 Cb -0.13 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 31.47 1xk4 h MET 83 CO -0.08 1.01 -0.39 0.00 1.06 0.00 0.00 176.91 178.51 1xk4 h ALA 84 N 1.00 0.67 -0.31 6.32 0.00 -1.02 -0.93 119.26 124.99 1xk4 h ALA 84 Ca 0.13 -0.45 -0.10 0.00 0.00 0.00 0.00 54.91 54.49 1xk4 h ALA 84 Cb 0.68 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 1xk4 h ALA 84 CO 0.05 0.67 -0.21 0.00 0.00 0.00 0.00 179.25 179.76 1xk4 h ARG 85 N 0.67 0.68 -0.60 0.00 3.08 -0.98 -1.50 114.38 115.73 1xk4 h ARG 85 Ca 0.06 -0.32 -0.02 0.00 0.07 0.00 0.00 59.98 59.76 1xk4 h ARG 85 Cb 0.95 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.97 1xk4 h ARG 85 CO 0.09 0.93 0.30 -0.07 -1.07 0.00 0.00 179.97 180.15 1xk4 h LEU 86 N 0.44 0.78 -0.49 3.04 4.07 -1.10 -0.98 115.31 121.07 1xk4 h LEU 86 Ca 0.06 -0.12 0.07 0.00 0.08 0.00 0.00 57.88 57.97 1xk4 h LEU 86 Cb 0.75 -0.20 -0.06 0.00 1.08 0.00 0.00 40.66 42.24 1xk4 h LEU 86 CO 0.06 0.68 0.16 0.74 -1.08 0.00 0.00 178.44 179.00 1xk4 h THR 87 N 0.82 0.82 -0.34 0.22 2.02 -1.07 0.17 112.91 115.54 1xk4 h THR 87 Ca 0.21 -0.11 -0.01 0.00 0.77 0.00 0.00 66.41 67.27 1xk4 h THR 87 Cb 0.10 0.46 -0.02 0.00 -1.74 0.00 0.00 68.15 66.96 1xk4 h THR 87 CO -0.03 0.06 0.17 -0.25 0.37 0.00 0.00 175.52 175.84 1xk4 h TRP 88 N 0.33 0.48 -0.79 3.16 2.91 -1.10 -1.08 115.95 119.86 1xk4 h TRP 88 Ca 0.24 -0.02 0.03 0.00 1.13 0.00 0.00 58.89 60.27 1xk4 h TRP 88 Cb 0.26 -0.15 -0.05 0.00 -0.51 0.00 0.00 29.16 28.71 1xk4 h TRP 88 CO -0.17 0.41 0.51 0.00 -1.03 0.00 0.00 178.44 178.15 1xk4 h ALA 89 N 1.03 1.04 -0.35 2.65 0.00 -0.84 0.09 119.26 122.87 1xk4 h ALA 89 Ca 0.12 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 1xk4 h ALA 89 Cb 0.10 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1xk4 h ALA 89 CO -0.02 0.32 0.11 1.03 0.00 0.00 0.00 179.25 180.70 1xk4 h SER 90 N 0.99 0.51 -0.80 0.00 0.87 -0.74 -1.25 113.55 113.13 1xk4 h SER 90 Ca 0.31 -0.20 0.07 0.00 -1.23 0.00 0.00 61.79 60.74 1xk4 h SER 90 Cb 0.00 -0.13 -0.06 0.00 -0.44 0.00 0.00 62.40 61.76 1xk4 h SER 90 CO -0.11 0.58 0.47 -0.74 -0.53 0.00 0.00 176.83 176.50 1xk4 h HIS 91 N 0.42 0.86 -0.17 2.24 -0.00 -0.74 -1.90 115.15 115.86 1xk4 h HIS 91 Ca 0.11 0.03 -0.10 0.00 -0.00 0.00 0.00 60.37 60.41 1xk4 h HIS 91 Cb 0.25 -0.27 -0.01 0.00 -0.00 0.00 0.00 27.41 27.38 1xk4 h HIS 91 CO 0.01 0.41 -0.33 0.93 -0.00 0.00 0.00 177.93 178.95 1xk4 h GLU 92 N 0.84 0.34 0.00 5.26 4.39 -0.73 -2.65 114.58 122.03 1xk4 h GLU 92 Ca 0.36 -0.14 -0.08 0.00 0.34 0.00 0.00 59.36 59.85 1xk4 h GLU 92 Cb 0.24 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.86 1xk4 h GLU 92 CO -0.20 0.63 -0.37 -0.22 -1.16 0.00 0.00 179.01 177.70 1xk4 h LYS 93 N 0.29 0.00 0.00 2.33 3.64 -0.49 -2.59 116.57 119.75 1xk4 h LYS 93 Ca 0.04 0.00 -0.10 0.00 -1.27 0.00 0.00 60.65 59.31 1xk4 h LYS 93 Cb 0.73 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.53 1xk4 h LYS 93 CO 0.06 0.37 -0.50 0.52 -2.27 0.00 0.00 179.45 177.63 1xk4 h MET 94 N 0.00 0.00 -0.03 1.90 2.86 -1.04 -3.51 114.93 115.12 1xk4 h MET 94 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1xk4 h MET 94 Cb 0.80 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.46 1xk4 h MET 94 CO 0.05 0.50 0.00 0.72 1.06 0.00 0.00 176.91 179.23