#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 4.12 0.88 1.64 -1.94 -1.26 -5.01 119.30 117.73 1xk4 s MET 5 Ca 0.00 2.62 -0.12 0.00 -1.71 0.00 0.00 55.69 56.48 1xk4 s MET 5 Cb 0.00 -3.13 0.12 0.00 2.01 0.00 0.00 34.83 33.83 1xk4 s MET 5 CO 0.00 -0.77 1.09 -1.54 -0.01 0.00 0.00 175.02 173.80 1xk4 s SER 6 N 1.35 3.69 0.21 3.03 1.04 -1.26 -4.82 113.70 116.93 1xk4 s SER 6 Ca 0.76 1.41 -0.09 0.00 0.48 0.00 0.00 55.95 58.50 1xk4 s SER 6 Cb -0.50 -2.10 0.24 0.00 0.10 0.00 0.00 66.02 63.76 1xk4 s SER 6 CO 0.32 -2.49 1.80 -0.61 0.98 0.00 0.00 173.24 173.24 1xk4 h GLN 7 N -1.45 0.63 -0.46 4.02 4.15 -1.99 -0.56 115.11 119.45 1xk4 h GLN 7 Ca -0.49 -0.04 -0.13 0.00 0.77 0.00 0.00 58.65 58.76 1xk4 h GLN 7 Cb 1.28 -0.14 -0.01 0.00 0.21 0.00 0.00 27.48 28.82 1xk4 h GLN 7 CO 0.56 0.41 -0.21 1.25 -1.93 0.00 0.00 178.83 178.91 1xk4 h LEU 8 N 0.65 0.98 -0.84 -2.39 5.85 -1.99 -1.72 115.31 115.84 1xk4 h LEU 8 Ca 0.29 -0.40 -0.01 0.00 0.84 0.00 0.00 57.88 58.61 1xk4 h LEU 8 Cb 0.20 -0.27 -0.04 0.00 0.37 0.00 0.00 40.66 40.92 1xk4 h LEU 8 CO -0.19 1.16 0.50 -0.33 -0.34 0.00 0.00 178.44 179.24 1xk4 h GLU 9 N 0.79 1.15 -0.51 1.25 5.08 -1.85 -0.15 114.58 120.35 1xk4 h GLU 9 Ca 0.10 -0.11 -0.03 0.00 -1.00 0.00 0.00 59.36 58.32 1xk4 h GLU 9 Cb 0.79 -0.24 -0.02 0.00 0.50 0.00 0.00 28.75 29.78 1xk4 h GLU 9 CO 0.07 0.82 0.20 0.00 -1.00 0.00 0.00 179.01 179.10 1xk4 h ARG 10 N 1.16 0.76 -0.52 2.33 3.08 -0.83 -0.62 114.38 119.73 1xk4 h ARG 10 Ca 0.30 -0.14 -0.02 0.00 0.07 0.00 0.00 59.98 60.19 1xk4 h ARG 10 Cb -0.02 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 29.88 1xk4 h ARG 10 CO -0.05 0.67 0.24 -0.91 -1.07 0.00 0.00 179.97 178.84 1xk4 h ASN 11 N 0.68 0.69 -0.72 7.04 2.35 -0.96 -0.29 115.58 124.37 1xk4 h ASN 11 Ca 0.17 -0.14 -0.03 0.00 -0.55 0.00 0.00 56.30 55.75 1xk4 h ASN 11 Cb 0.20 -0.18 -0.03 0.00 0.05 0.00 0.00 38.32 38.35 1xk4 h ASN 11 CO -0.01 0.65 0.34 0.40 -1.65 0.00 0.00 177.43 177.15 1xk4 h ILE 12 N 0.70 1.24 -0.78 2.81 2.04 -0.87 -2.49 117.51 120.14 1xk4 h ILE 12 Ca 0.18 -0.66 0.07 0.00 1.00 0.00 0.00 64.86 65.44 1xk4 h ILE 12 Cb 0.15 0.35 -0.06 0.00 -0.74 0.00 0.00 36.82 36.51 1xk4 h ILE 12 CO -0.02 0.28 0.46 -0.08 0.00 0.00 0.00 178.15 178.79 1xk4 h GLU 13 N 1.00 0.81 -0.59 2.37 4.81 -0.79 -1.11 114.58 121.09 1xk4 h GLU 13 Ca 0.25 -0.05 0.02 0.00 -0.13 0.00 0.00 59.36 59.45 1xk4 h GLU 13 Cb 0.12 -0.18 -0.03 0.00 0.63 0.00 0.00 28.75 29.28 1xk4 h GLU 13 CO -0.03 0.54 0.37 1.15 -0.73 0.00 0.00 179.01 180.31 1xk4 h THR 14 N 0.83 1.10 0.17 0.32 2.02 -0.77 0.87 112.91 117.45 1xk4 h THR 14 Ca 0.35 -0.26 -0.00 0.00 0.77 0.00 0.00 66.41 67.27 1xk4 h THR 14 Cb 0.21 0.29 -0.01 0.00 -1.74 0.00 0.00 68.15 66.91 1xk4 h THR 14 CO -0.19 0.14 -0.12 0.40 0.37 0.00 0.00 175.52 176.11 1xk4 h ILE 15 N 0.75 0.73 -0.66 3.11 2.04 -1.10 -1.24 117.51 121.14 1xk4 h ILE 15 Ca 0.23 0.00 0.03 0.00 1.00 0.00 0.00 64.86 66.12 1xk4 h ILE 15 Cb -0.03 0.73 -0.04 0.00 -0.74 0.00 0.00 36.82 36.75 1xk4 h ILE 15 CO -0.08 0.00 0.41 0.40 0.00 0.00 0.00 178.15 178.88 1xk4 h ILE 16 N -0.29 1.08 0.00 -0.67 2.04 -0.95 -1.53 117.51 117.19 1xk4 h ILE 16 Ca -0.01 -0.28 -0.15 0.00 1.00 0.00 0.00 64.86 65.43 1xk4 h ILE 16 Cb 0.26 0.21 -0.02 0.00 -0.74 0.00 0.00 36.82 36.53 1xk4 h ILE 16 CO -0.00 0.15 -0.70 0.78 0.00 0.00 0.00 178.15 178.37 1xk4 h ASN 17 N 0.80 0.00 0.04 1.72 2.35 -0.76 -0.26 115.58 119.47 1xk4 h ASN 17 Ca 0.27 0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 56.02 1xk4 h ASN 17 Cb 0.03 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.40 1xk4 h ASN 17 CO -0.11 0.70 -0.02 0.74 -1.65 0.00 0.00 177.43 177.09 1xk4 h THR 18 N 0.00 1.14 -0.56 2.81 2.02 -1.07 -0.91 112.91 116.34 1xk4 h THR 18 Ca -0.01 -0.56 0.10 0.00 0.77 0.00 0.00 66.41 66.71 1xk4 h THR 18 Cb 1.25 1.51 -0.08 0.00 -1.74 0.00 0.00 68.15 69.10 1xk4 h THR 18 CO 0.09 0.14 0.12 0.15 0.37 0.00 0.00 175.52 176.39 1xk4 h PHE 19 N -0.30 0.19 -0.75 3.16 3.57 -1.10 -2.54 116.94 119.18 1xk4 h PHE 19 Ca -0.01 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.51 1xk4 h PHE 19 Cb 0.27 -0.00 -0.03 0.00 2.79 0.00 0.00 35.95 38.98 1xk4 h PHE 19 CO 0.01 -0.01 0.38 1.25 -2.23 0.00 0.00 178.31 177.70 1xk4 h HIS 20 N 0.26 1.06 -1.01 0.41 2.76 -0.97 -0.35 115.15 117.31 1xk4 h HIS 20 Ca 0.29 -0.04 0.24 0.00 -2.20 0.00 0.00 60.37 58.65 1xk4 h HIS 20 Cb 0.41 -0.33 -0.10 0.00 1.55 0.00 0.00 27.41 28.94 1xk4 h HIS 20 CO -0.24 0.77 0.64 0.37 -1.30 0.00 0.00 177.93 178.17 1xk4 h GLN 21 N 1.05 0.48 0.07 5.26 5.75 -0.71 -2.81 115.11 124.19 1xk4 h GLN 21 Ca 0.26 -0.03 -0.37 0.00 -0.15 0.00 0.00 58.65 58.36 1xk4 h GLN 21 Cb 0.09 -0.11 -0.04 0.00 1.07 0.00 0.00 27.48 28.49 1xk4 h GLN 21 CO -0.04 0.32 -2.19 0.66 -2.65 0.00 0.00 178.83 174.94 1xk4 n TYR 22 N -4.67 0.70 0.18 3.99 4.02 -1.05 -4.38 117.16 115.94 1xk4 n TYR 22 Ca 0.24 0.16 0.05 0.00 -0.01 0.00 0.00 57.90 58.33 1xk4 n TYR 22 Cb 0.77 -1.09 0.48 0.00 -0.02 0.00 0.00 39.34 39.48 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 0.11 0.40 7.72 4.64 -0.82 -2.15 113.55 123.42 1xk4 h SER 23 Ca -0.49 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 60.81 1xk4 h SER 23 Cb 1.94 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 64.00 1xk4 h SER 23 CO -0.01 0.23 -0.05 0.55 -0.87 0.00 0.00 176.83 176.68 1xk4 n VAL 24 N -4.36 0.00 0.19 0.95 3.14 -1.09 -3.82 118.33 113.35 1xk4 n VAL 24 Ca -0.02 -0.03 0.03 0.00 -2.96 0.00 0.00 64.34 61.37 1xk4 n VAL 24 Cb 0.21 -0.30 0.40 0.00 -1.06 0.00 0.00 33.84 33.09 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 0.29 0.00 -1.69 1.45 1.57 -1.59 -3.46 116.57 113.14 1xk4 h LYS 25 Ca 0.00 0.00 0.11 0.00 -1.87 0.00 0.00 60.65 58.89 1xk4 h LYS 25 Cb 0.29 0.00 -0.21 0.00 0.08 0.00 0.00 32.23 32.39 1xk4 h LYS 25 CO 0.00 0.33 0.58 -0.51 -0.57 0.00 0.00 179.45 179.28 1xk4 s LEU 26 N -8.17 -0.33 0.00 2.94 1.43 -1.25 -5.15 118.68 108.15 1xk4 s LEU 26 Ca -0.03 0.26 0.00 0.00 -1.03 0.00 0.00 54.13 53.33 1xk4 s LEU 26 Cb 0.14 1.81 0.00 0.00 0.03 0.00 0.00 46.19 48.18 1xk4 s LEU 26 CO 0.71 -0.38 0.00 0.61 0.23 0.00 0.00 176.35 177.53 1xk4 n GLY 27 N 0.43 -0.30 3.70 -3.19 0.00 -1.26 -4.63 105.19 99.93 1xk4 n GLY 27 Ca -0.08 -1.05 -0.43 0.00 0.00 0.00 0.00 46.02 44.45 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 0.41 1.61 8.25 -1.26 -4.87 115.22 121.93 1xk4 n HIS 28 Ca 0.00 0.04 0.13 0.00 -0.26 0.00 0.00 57.72 57.63 1xk4 n HIS 28 Cb 0.00 -2.66 0.48 0.00 1.12 0.00 0.00 29.99 28.93 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 7.17 0.00 -0.18 -0.41 0.13 -1.82 -3.08 132.00 133.82 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 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 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 -2.53 3.01 -4.30 1.44 2.03 -1.26 -3.15 116.55 111.79 1xk4 n ASP 30 Ca 0.03 -2.64 -0.17 0.00 0.52 0.00 0.00 54.79 52.52 1xk4 n ASP 30 Cb 0.33 -0.36 -0.10 0.00 -0.72 0.00 0.00 41.12 40.26 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 -2.14 1.52 -0.22 5.18 -4.23 -1.16 -4.39 115.64 110.20 1xk4 s THR 31 Ca 0.29 -2.07 -0.17 0.00 -1.18 0.00 0.00 61.69 58.55 1xk4 s THR 31 Cb 0.22 -1.90 -0.03 0.00 1.34 0.00 0.00 72.50 72.13 1xk4 s THR 31 CO 0.08 -0.59 0.47 -0.76 -0.54 0.00 0.00 174.62 173.27 1xk4 s LEU 32 N -3.10 4.11 0.00 4.79 1.43 -0.17 -4.52 118.68 121.23 1xk4 s LEU 32 Ca 0.18 0.55 -0.16 0.00 -1.03 0.00 0.00 54.13 53.67 1xk4 s LEU 32 Cb -0.01 -2.61 0.22 0.00 0.03 0.00 0.00 46.19 43.82 1xk4 s LEU 32 CO 0.04 -0.18 1.24 -0.46 0.23 0.00 0.00 176.35 177.22 1xk4 n ASN 33 N 4.96 -0.02 -0.15 2.29 0.23 -1.26 0.02 115.26 121.33 1xk4 n ASN 33 Ca -0.06 -1.43 -0.08 0.00 -0.53 0.00 0.00 54.58 52.48 1xk4 n ASN 33 Cb 0.50 -0.95 0.01 0.00 -2.08 0.00 0.00 39.78 37.26 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 -1.01 -3.83 4.15 -1.99 -0.96 115.11 112.10 1xk4 h GLN 34 Ca -0.40 -0.06 0.05 0.00 0.77 0.00 0.00 58.65 59.01 1xk4 h GLN 34 Cb 1.12 -0.13 -0.06 0.00 0.21 0.00 0.00 27.48 28.61 1xk4 h GLN 34 CO 0.28 0.46 0.66 0.78 -1.93 0.00 0.00 178.83 179.08 1xk4 h GLY 35 N 0.61 1.50 1.38 2.39 0.00 -1.96 -0.87 103.07 106.12 1xk4 h GLY 35 Ca 0.16 -0.50 -0.23 0.00 0.00 0.00 0.00 47.33 46.77 1xk4 h GLY 35 CO -0.03 0.40 -0.89 0.83 0.00 0.00 0.00 176.54 176.85 1xk4 h GLU 36 N 1.25 0.57 -0.23 4.80 5.08 -1.82 -1.48 114.58 122.76 1xk4 h GLU 36 Ca 0.41 -0.55 -0.01 0.00 -1.00 0.00 0.00 59.36 58.21 1xk4 h GLU 36 Cb 0.06 0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.44 1xk4 h GLU 36 CO -0.14 1.17 0.11 0.35 -1.00 0.00 0.00 179.01 179.50 1xk4 h PHE 37 N 0.35 0.33 -0.88 4.33 3.57 -1.02 -1.51 116.94 122.12 1xk4 h PHE 37 Ca -0.08 -0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.45 1xk4 h PHE 37 Cb 1.52 -0.10 -0.06 0.00 2.79 0.00 0.00 35.95 40.10 1xk4 h PHE 37 CO 0.07 0.33 0.56 0.87 -2.23 0.00 0.00 178.31 177.91 1xk4 h LYS 38 N 0.24 1.02 -0.03 1.11 1.57 -1.06 -0.73 116.57 118.69 1xk4 h LYS 38 Ca 0.08 -0.06 -0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1xk4 h LYS 38 Cb 0.13 -0.23 -0.00 0.00 0.08 0.00 0.00 32.23 32.21 1xk4 h LYS 38 CO -0.01 0.67 0.01 1.49 -0.57 0.00 0.00 179.45 181.04 1xk4 h GLU 39 N 1.05 0.06 -0.21 3.15 4.81 -1.11 -1.03 114.58 121.30 1xk4 h GLU 39 Ca 0.37 -0.02 0.05 0.00 -0.13 0.00 0.00 59.36 59.63 1xk4 h GLU 39 Cb 0.09 -0.01 -0.05 0.00 0.63 0.00 0.00 28.75 29.42 1xk4 h GLU 39 CO -0.15 0.30 -0.12 1.25 -0.73 0.00 0.00 179.01 179.57 1xk4 h LEU 40 N -0.20 -0.38 -0.89 1.64 6.46 -0.99 -1.45 115.31 119.50 1xk4 h LEU 40 Ca 0.01 0.09 -0.03 0.00 -0.12 0.00 0.00 57.88 57.83 1xk4 h LEU 40 Cb 0.27 0.21 -0.04 0.00 -0.73 0.00 0.00 40.66 40.37 1xk4 h LEU 40 CO 0.00 -0.15 0.44 0.58 -0.62 0.00 0.00 178.44 178.69 1xk4 h VAL 41 N -0.10 1.26 -0.27 1.05 2.07 -1.13 0.18 116.25 119.30 1xk4 h VAL 41 Ca 0.12 -0.70 -0.10 0.00 0.82 0.00 0.00 66.70 66.84 1xk4 h VAL 41 Cb 0.27 0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 30.14 1xk4 h VAL 41 CO -0.27 0.31 -0.27 -0.09 0.02 0.00 0.00 177.57 177.26 1xk4 h ARG 42 N 1.23 0.54 0.00 1.57 2.43 -0.81 -2.69 114.38 116.66 1xk4 h ARG 42 Ca 0.30 -0.22 -0.18 0.00 -0.81 0.00 0.00 59.98 59.07 1xk4 h ARG 42 Cb 0.08 -0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 29.58 1xk4 h ARG 42 CO -0.04 0.76 -1.47 1.63 -1.51 0.00 0.00 179.97 179.34 1xk4 n LYS 43 N -4.10 0.54 0.00 0.20 5.02 -0.58 -4.01 118.16 115.23 1xk4 n LYS 43 Ca -0.00 0.32 0.13 0.00 -2.02 0.00 0.00 58.31 56.74 1xk4 n LYS 43 Cb 0.43 -1.53 0.50 0.00 -0.02 0.00 0.00 35.03 34.40 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 -4.41 0.58 -1.10 4.39 8.00 0.62 -3.38 116.55 121.25 1xk4 n ASP 44 Ca -0.29 -0.51 0.03 0.00 0.71 0.00 0.00 54.79 54.74 1xk4 n ASP 44 Cb 0.62 -0.01 0.12 0.00 -0.02 0.00 0.00 41.12 41.84 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 -1.01 2.14 0.26 0.64 4.77 -1.02 -4.87 117.00 117.92 1xk4 n LEU 45 Ca 0.12 -3.20 0.09 0.00 -0.03 0.00 0.00 56.01 52.99 1xk4 n LEU 45 Cb 0.31 -0.28 0.69 0.00 -2.33 0.00 0.00 43.42 41.80 1xk4 n LEU 45 CO 0.26 1.09 1.05 0.06 -1.33 0.00 0.00 177.39 178.52 1xk4 h GLN 46 N 1.12 0.00 0.00 3.23 3.07 -1.56 -0.63 115.11 120.35 1xk4 h GLN 46 Ca -0.07 0.00 -0.25 0.00 0.09 0.00 0.00 58.65 58.42 1xk4 h GLN 46 Cb 1.38 0.00 -0.04 0.00 0.08 0.00 0.00 27.48 28.90 1xk4 h GLN 46 CO 0.08 0.04 -1.39 0.09 0.09 0.00 0.00 178.83 177.74 1xk4 n ASN 47 N -4.29 1.87 0.19 0.06 3.02 -1.26 -3.46 115.26 111.39 1xk4 n ASN 47 Ca -0.03 0.42 0.06 0.00 -0.03 0.00 0.00 54.58 55.01 1xk4 n ASN 47 Cb 0.12 -0.94 0.55 0.00 -0.61 0.00 0.00 39.78 38.91 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 0.13 -0.36 3.10 0.05 -1.91 -2.61 116.94 114.34 1xk4 h PHE 48 Ca -0.37 -0.00 -0.26 0.00 3.82 0.00 0.00 57.97 61.16 1xk4 h PHE 48 Cb 1.29 -0.04 -0.19 0.00 2.00 0.00 0.00 35.95 39.01 1xk4 h PHE 48 CO 0.05 0.13 -0.55 1.28 -0.18 0.00 0.00 178.31 179.03 1xk4 n LEU 49 N -4.47 3.87 -0.06 1.54 4.77 -0.25 -4.82 117.00 117.59 1xk4 n LEU 49 Ca -0.02 -4.25 -0.07 0.00 -0.03 0.00 0.00 56.01 51.64 1xk4 n LEU 49 Cb 0.12 -0.48 -0.01 0.00 -2.33 0.00 0.00 43.42 40.72 1xk4 n LEU 49 CO 0.35 1.68 0.78 0.50 -1.33 0.00 0.00 177.39 179.37 1xk4 h LYS 50 N 1.50 -0.07 -0.23 3.23 3.64 -1.49 -0.18 116.57 122.97 1xk4 h LYS 50 Ca 0.19 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.55 1xk4 h LYS 50 Cb 1.28 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 33.10 1xk4 h LYS 50 CO 0.39 -0.05 0.05 -0.22 -2.27 0.00 0.00 179.45 177.35 1xk4 h LYS 51 N -0.07 0.36 -0.51 1.90 3.64 -1.87 -3.12 116.57 116.89 1xk4 h LYS 51 Ca 0.13 -0.09 -0.03 0.00 -1.27 0.00 0.00 60.65 59.39 1xk4 h LYS 51 Cb 0.27 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.02 1xk4 h LYS 51 CO -0.30 0.48 0.19 0.93 -2.27 0.00 0.00 179.45 178.49 1xk4 h GLU 52 N 0.18 0.74 0.00 1.90 3.07 -1.87 -2.40 114.58 116.20 1xk4 h GLU 52 Ca 0.07 -0.11 0.00 0.00 -0.50 0.00 0.00 59.36 58.82 1xk4 h GLU 52 Cb 0.28 -0.13 0.00 0.00 -0.84 0.00 0.00 28.75 28.06 1xk4 h GLU 52 CO 0.00 0.62 0.00 -0.91 -1.40 0.00 0.00 179.01 177.32 1xk4 h ASN 53 N 0.73 0.00 0.97 1.42 2.35 -0.97 -1.94 115.58 118.15 1xk4 h ASN 53 Ca 0.18 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.93 1xk4 h ASN 53 Cb 0.17 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.54 1xk4 h ASN 53 CO -0.01 0.00 0.00 0.11 -1.65 0.00 0.00 177.43 175.88 1xk4 h LYS 54 N 0.00 0.00 -3.69 0.81 1.57 -1.48 -3.40 116.57 110.38 1xk4 h LYS 54 Ca 0.00 0.00 -0.55 0.00 -1.87 0.00 0.00 60.65 58.23 1xk4 h LYS 54 Cb 0.12 0.00 -0.40 0.00 0.08 0.00 0.00 32.23 32.04 1xk4 h LYS 54 CO 0.00 0.00 -0.77 1.21 -0.57 0.00 0.00 179.45 179.32 1xk4 s ASN 55 N -4.53 3.32 0.43 0.86 3.84 -0.73 -5.01 114.94 113.13 1xk4 s ASN 55 Ca 0.05 -1.06 0.14 0.00 0.21 0.00 0.00 52.86 52.20 1xk4 s ASN 55 Cb 0.10 -0.76 1.04 0.00 -0.55 0.00 0.00 41.25 41.08 1xk4 s ASN 55 CO 0.46 -0.32 1.97 -0.08 -2.79 0.00 0.00 177.10 176.35 1xk4 h GLU 56 N 8.16 0.39 0.00 0.43 4.81 -1.79 -0.92 114.58 125.66 1xk4 h GLU 56 Ca -0.16 -0.02 -0.11 0.00 -0.13 0.00 0.00 59.36 58.94 1xk4 h GLU 56 Cb 1.09 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 30.36 1xk4 h GLU 56 CO 0.38 0.26 -0.51 0.87 -0.73 0.00 0.00 179.01 179.28 1xk4 h LYS 57 N 0.41 0.00 -0.24 1.92 1.57 -1.95 -1.35 116.57 116.93 1xk4 h LYS 57 Ca 0.29 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.04 1xk4 h LYS 57 Cb 0.58 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.88 1xk4 h LYS 57 CO -0.08 0.51 0.06 0.28 -0.57 0.00 0.00 179.45 179.65 1xk4 h VAL 58 N 0.00 1.21 -0.41 0.50 2.07 -1.45 -1.75 116.25 116.42 1xk4 h VAL 58 Ca -0.01 -0.68 0.01 0.00 0.82 0.00 0.00 66.70 66.84 1xk4 h VAL 58 Cb 0.92 1.20 -0.03 0.00 -1.52 0.00 0.00 31.29 31.87 1xk4 h VAL 58 CO 0.07 0.22 0.25 0.40 0.02 0.00 0.00 177.57 178.52 1xk4 h ILE 59 N 0.21 1.06 -0.86 4.57 1.08 -1.23 -1.63 117.51 120.70 1xk4 h ILE 59 Ca 0.08 -0.17 0.09 0.00 -0.39 0.00 0.00 64.86 64.46 1xk4 h ILE 59 Cb 0.28 0.51 -0.07 0.00 -3.07 0.00 0.00 36.82 34.47 1xk4 h ILE 59 CO 0.00 0.09 0.52 -0.33 -0.69 0.00 0.00 178.15 177.74 1xk4 h GLU 60 N 0.51 0.86 -0.32 2.37 5.08 -1.21 -2.02 114.58 119.86 1xk4 h GLU 60 Ca 0.16 -0.05 -0.10 0.00 -1.00 0.00 0.00 59.36 58.36 1xk4 h GLU 60 Cb -0.01 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.03 1xk4 h GLU 60 CO -0.06 0.57 -0.24 1.25 -1.00 0.00 0.00 179.01 179.53 1xk4 h HIS 61 N 0.89 0.69 -0.08 4.33 2.76 -0.91 -0.70 115.15 122.12 1xk4 h HIS 61 Ca 0.40 -0.15 -0.00 0.00 -2.20 0.00 0.00 60.37 58.42 1xk4 h HIS 61 Cb 0.31 -0.17 -0.00 0.00 1.55 0.00 0.00 27.41 29.10 1xk4 h HIS 61 CO -0.04 0.80 0.05 0.82 -1.30 0.00 0.00 177.93 178.25 1xk4 h ILE 62 N 0.54 1.08 -0.70 6.26 2.04 -0.83 -1.05 117.51 124.85 1xk4 h ILE 62 Ca 0.08 -0.21 0.04 0.00 1.00 0.00 0.00 64.86 65.76 1xk4 h ILE 62 Cb 0.70 1.07 -0.05 0.00 -0.74 0.00 0.00 36.82 37.80 1xk4 h ILE 62 CO 0.05 0.07 0.43 -0.03 0.00 0.00 0.00 178.15 178.67 1xk4 h MET 63 N 0.05 0.80 -0.73 2.37 4.05 -1.24 -1.87 114.93 118.36 1xk4 h MET 63 Ca 0.03 -0.05 0.03 0.00 -0.28 0.00 0.00 59.70 59.43 1xk4 h MET 63 Cb 0.07 -0.18 -0.04 0.00 -0.80 0.00 0.00 31.60 30.64 1xk4 h MET 63 CO -0.00 0.53 0.47 0.93 0.23 0.00 0.00 176.91 179.06 1xk4 h GLU 64 N 0.83 0.88 -0.36 0.39 5.08 -0.85 -0.68 114.58 119.87 1xk4 h GLU 64 Ca 0.29 -0.05 -0.08 0.00 -1.00 0.00 0.00 59.36 58.51 1xk4 h GLU 64 Cb 0.06 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.10 1xk4 h GLU 64 CO -0.13 0.59 -0.12 -0.44 -1.00 0.00 0.00 179.01 177.91 1xk4 h ASP 65 N 0.91 0.62 0.99 1.42 3.45 -1.01 -2.68 116.42 120.12 1xk4 h ASP 65 Ca 0.29 -0.17 -0.07 0.00 0.43 0.00 0.00 57.03 57.51 1xk4 h ASP 65 Cb 0.01 -0.17 -0.01 0.00 -0.56 0.00 0.00 39.33 38.60 1xk4 h ASP 65 CO -0.11 0.77 -0.31 -0.07 -1.57 0.00 0.00 179.24 177.95 1xk4 h LEU 66 N 0.58 0.00 -7.35 1.55 3.38 -0.83 -3.40 115.31 109.23 1xk4 h LEU 66 Ca 0.10 0.00 -0.70 0.00 0.09 0.00 0.00 57.88 57.37 1xk4 h LEU 66 Cb 0.55 0.00 -0.09 0.00 0.09 0.00 0.00 40.66 41.20 1xk4 h LEU 66 CO 0.03 0.31 2.25 -0.67 0.09 0.00 0.00 178.44 180.45 1xk4 n ASP 67 N -3.42 4.77 0.24 -0.43 2.03 -0.31 -4.78 116.55 114.66 1xk4 n ASP 67 Ca 0.00 -2.93 0.12 0.00 0.52 0.00 0.00 54.79 52.51 1xk4 n ASP 67 Cb 0.50 -1.68 0.51 0.00 -0.72 0.00 0.00 41.12 39.73 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 4.96 0.37 -0.37 5.18 1.35 -1.82 -1.26 112.91 121.33 1xk4 h THR 68 Ca 0.45 -0.94 0.00 0.00 -0.55 0.00 0.00 66.41 65.36 1xk4 h THR 68 Cb 0.81 1.71 0.00 0.00 -1.73 0.00 0.00 68.15 68.93 1xk4 h THR 68 CO 1.53 0.15 0.00 -0.46 -0.25 0.00 0.00 175.52 176.48 1xk4 n ASN 69 N -3.29 2.74 -3.84 5.36 6.94 -1.26 -4.97 115.26 116.94 1xk4 n ASN 69 Ca 0.00 -1.91 -0.27 0.00 -0.02 0.00 0.00 54.58 52.38 1xk4 n ASN 69 Cb 0.40 -0.24 0.03 0.00 -2.36 0.00 0.00 39.78 37.61 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 1.01 -1.51 -0.49 -2.53 0.00 -0.48 -4.89 120.51 111.64 1xk4 n ALA 70 Ca 0.18 0.10 0.07 0.00 0.00 0.00 0.00 53.44 53.79 1xk4 n ALA 70 Cb 0.48 -3.77 0.22 0.00 0.00 0.00 0.00 19.45 16.37 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 -2.91 3.48 -0.76 0.00 5.75 -1.26 -4.97 116.55 115.88 1xk4 n ASP 71 Ca -0.06 -2.37 -0.10 0.00 -0.01 0.00 0.00 54.79 52.25 1xk4 n ASP 71 Cb 0.57 -0.38 -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 0.31 -0.91 -4.00 0.11 5.02 -1.26 -4.99 118.16 112.43 1xk4 n LYS 72 Ca 0.17 0.81 -0.12 0.00 -2.02 0.00 0.00 58.31 57.15 1xk4 n LYS 72 Cb 0.63 -4.80 -0.12 0.00 -0.02 0.00 0.00 35.03 30.72 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 -2.69 0.31 -0.29 1.97 -0.21 -1.26 -4.16 119.66 113.34 1xk4 s GLN 73 Ca 0.00 -0.45 -0.13 0.00 0.02 0.00 0.00 55.36 54.80 1xk4 s GLN 73 Cb 0.00 -0.09 -0.04 0.00 1.00 0.00 0.00 33.01 33.88 1xk4 s GLN 73 CO 0.00 0.01 0.26 -0.51 -2.12 0.00 0.00 175.29 172.93 1xk4 s LEU 74 N -0.97 4.09 0.93 2.90 1.43 0.10 -4.84 118.68 122.32 1xk4 s LEU 74 Ca -0.08 0.03 -0.12 0.00 -1.03 0.00 0.00 54.13 52.93 1xk4 s LEU 74 Cb -0.07 -2.22 0.15 0.00 0.03 0.00 0.00 46.19 44.08 1xk4 s LEU 74 CO -0.00 -0.12 1.09 -0.94 0.23 0.00 0.00 176.35 176.61 1xk4 s SER 75 N 1.72 3.15 0.22 2.29 1.04 -1.26 -1.00 113.70 119.87 1xk4 s SER 75 Ca 0.10 1.45 -0.08 0.00 0.48 0.00 0.00 55.95 57.89 1xk4 s SER 75 Cb -0.16 -2.12 0.26 0.00 0.10 0.00 0.00 66.02 64.09 1xk4 s SER 75 CO 0.11 -2.83 1.84 0.15 0.98 0.00 0.00 173.24 173.48 1xk4 h PHE 76 N -1.68 0.83 -0.73 5.02 3.57 -1.99 -0.49 116.94 121.47 1xk4 h PHE 76 Ca -0.51 0.03 0.09 0.00 3.53 0.00 0.00 57.97 61.11 1xk4 h PHE 76 Cb 1.29 -0.27 -0.07 0.00 2.79 0.00 0.00 35.95 39.70 1xk4 h PHE 76 CO 0.39 0.43 0.38 0.93 -2.23 0.00 0.00 178.31 178.21 1xk4 h GLU 77 N 0.84 0.62 -0.28 1.11 3.07 -1.97 0.93 114.58 118.90 1xk4 h GLU 77 Ca 0.32 -0.04 -0.06 0.00 -0.50 0.00 0.00 59.36 59.08 1xk4 h GLU 77 Cb 0.12 -0.14 -0.01 0.00 -0.84 0.00 0.00 28.75 27.88 1xk4 h GLU 77 CO -0.15 0.41 -0.05 0.93 -1.40 0.00 0.00 179.01 178.75 1xk4 h GLU 78 N 0.64 0.53 -0.50 2.33 5.08 -1.79 -3.31 114.58 117.56 1xk4 h GLU 78 Ca 0.36 -0.20 -0.06 0.00 -1.00 0.00 0.00 59.36 58.46 1xk4 h GLU 78 Cb 0.37 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.56 1xk4 h GLU 78 CO -0.26 0.72 0.05 0.35 -1.00 0.00 0.00 179.01 178.87 1xk4 h PHE 79 N 0.30 0.85 0.00 4.33 3.57 -0.39 -2.89 116.94 122.71 1xk4 h PHE 79 Ca 0.07 -0.10 -0.01 0.00 3.53 0.00 0.00 57.97 61.46 1xk4 h PHE 79 Cb 0.52 -0.24 -0.00 0.00 2.79 0.00 0.00 35.95 39.02 1xk4 h PHE 79 CO 0.05 0.76 -0.07 0.97 -2.23 0.00 0.00 178.31 177.79 1xk4 h ILE 80 N 0.76 0.27 -0.77 1.41 6.09 -0.92 -1.37 117.51 122.98 1xk4 h ILE 80 Ca 0.16 -0.46 -0.02 0.00 -1.37 0.00 0.00 64.86 63.17 1xk4 h ILE 80 Cb 0.39 1.36 -0.04 0.00 0.47 0.00 0.00 36.82 39.00 1xk4 h ILE 80 CO 0.01 0.06 0.41 0.24 -3.07 0.00 0.00 178.15 175.80 1xk4 h MET 81 N 0.00 1.07 -0.67 2.19 2.86 -1.64 -1.33 114.93 117.42 1xk4 h MET 81 Ca -0.00 -0.13 -0.08 0.00 -2.06 0.00 0.00 59.70 57.43 1xk4 h MET 81 Cb 0.35 -0.21 -0.03 0.00 0.06 0.00 0.00 31.60 31.78 1xk4 h MET 81 CO 0.01 0.80 0.09 1.25 1.06 0.00 0.00 176.91 180.12 1xk4 h LEU 82 N 1.08 1.08 -0.46 1.22 5.85 -1.39 -0.78 115.31 121.90 1xk4 h LEU 82 Ca 0.27 -0.27 -0.04 0.00 0.84 0.00 0.00 57.88 58.68 1xk4 h LEU 82 Cb 0.05 -0.29 -0.02 0.00 0.37 0.00 0.00 40.66 40.77 1xk4 h LEU 82 CO -0.04 1.07 0.13 0.24 -0.34 0.00 0.00 178.44 179.50 1xk4 h MET 83 N 1.04 0.73 -0.73 1.25 2.86 -1.31 -0.47 114.93 118.30 1xk4 h MET 83 Ca 0.20 -0.16 -0.05 0.00 -2.06 0.00 0.00 59.70 57.63 1xk4 h MET 83 Cb 0.46 -0.10 -0.03 0.00 0.06 0.00 0.00 31.60 31.99 1xk4 h MET 83 CO 0.02 0.70 0.25 0.00 1.06 0.00 0.00 176.91 178.94 1xk4 h ALA 84 N 0.99 0.95 -0.77 6.32 0.00 -1.10 -1.22 119.26 124.43 1xk4 h ALA 84 Ca 0.15 -0.21 -0.04 0.00 0.00 0.00 0.00 54.91 54.81 1xk4 h ALA 84 Cb 0.29 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 17.76 1xk4 h ALA 84 CO -0.00 0.61 0.34 0.00 0.00 0.00 0.00 179.25 180.19 1xk4 h ARG 85 N 1.06 1.12 -0.00 0.00 3.08 -0.83 -1.32 114.38 117.50 1xk4 h ARG 85 Ca 0.24 -0.18 -0.17 0.00 0.07 0.00 0.00 59.98 59.94 1xk4 h ARG 85 Cb 0.27 -0.19 -0.02 0.00 0.08 0.00 0.00 29.97 30.10 1xk4 h ARG 85 CO -0.01 0.89 -0.77 -0.07 -1.07 0.00 0.00 179.97 178.93 1xk4 h LEU 86 N 1.11 0.06 -0.23 3.04 4.07 -0.75 -1.60 115.31 121.00 1xk4 h LEU 86 Ca 0.26 -0.04 -0.07 0.00 0.08 0.00 0.00 57.88 58.11 1xk4 h LEU 86 Cb 0.16 -0.02 -0.01 0.00 1.08 0.00 0.00 40.66 41.88 1xk4 h LEU 86 CO -0.03 0.81 -0.12 0.74 -1.08 0.00 0.00 178.44 178.76 1xk4 h THR 87 N 0.03 1.31 -0.47 0.22 2.02 -1.00 -0.61 112.91 114.41 1xk4 h THR 87 Ca -0.01 -1.21 0.07 0.00 0.77 0.00 0.00 66.41 66.03 1xk4 h THR 87 Cb 1.36 1.60 -0.06 0.00 -1.74 0.00 0.00 68.15 69.32 1xk4 h THR 87 CO 0.10 0.37 0.12 -0.25 0.37 0.00 0.00 175.52 176.24 1xk4 h TRP 88 N 0.20 0.20 -0.52 3.16 2.91 -1.18 -0.73 115.95 119.98 1xk4 h TRP 88 Ca 0.05 0.03 -0.05 0.00 1.13 0.00 0.00 58.89 60.04 1xk4 h TRP 88 Cb 0.63 -0.02 -0.02 0.00 -0.51 0.00 0.00 29.16 29.24 1xk4 h TRP 88 CO 0.06 0.03 0.11 0.00 -1.03 0.00 0.00 178.44 177.62 1xk4 h ALA 89 N 1.34 1.21 -0.31 2.65 0.00 -1.05 0.92 119.26 124.02 1xk4 h ALA 89 Ca 0.23 -0.21 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 1xk4 h ALA 89 Cb 0.28 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 1xk4 h ALA 89 CO -0.28 0.54 -0.12 1.03 0.00 0.00 0.00 179.25 180.43 1xk4 h SER 90 N 0.78 0.64 -0.59 0.00 0.87 -0.80 -1.37 113.55 113.08 1xk4 h SER 90 Ca 0.17 -0.39 0.06 0.00 -1.23 0.00 0.00 61.79 60.40 1xk4 h SER 90 Cb 0.31 -0.18 -0.05 0.00 -0.44 0.00 0.00 62.40 62.04 1xk4 h SER 90 CO 0.00 0.88 0.30 -0.74 -0.53 0.00 0.00 176.83 176.75 1xk4 h HIS 91 N 0.39 0.55 -0.26 2.24 -0.00 -0.69 -1.45 115.15 115.93 1xk4 h HIS 91 Ca 0.07 0.02 -0.09 0.00 -0.00 0.00 0.00 60.37 60.37 1xk4 h HIS 91 Cb 0.63 -0.16 -0.01 0.00 -0.00 0.00 0.00 27.41 27.86 1xk4 h HIS 91 CO 0.06 0.25 -0.24 0.93 -0.00 0.00 0.00 177.93 178.93 1xk4 h GLU 92 N 0.56 0.50 0.00 5.26 4.39 -0.65 -2.39 114.58 122.25 1xk4 h GLU 92 Ca 0.27 -0.18 -0.10 0.00 0.34 0.00 0.00 59.36 59.69 1xk4 h GLU 92 Cb 0.20 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 28.80 1xk4 h GLU 92 CO -0.19 0.70 -0.46 -0.22 -1.16 0.00 0.00 179.01 177.68 1xk4 h LYS 93 N 0.44 0.00 -0.26 2.33 3.64 -0.80 -3.10 116.57 118.82 1xk4 h LYS 93 Ca 0.07 0.00 -0.16 0.00 -1.27 0.00 0.00 60.65 59.28 1xk4 h LYS 93 Cb 0.65 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.47 1xk4 h LYS 93 CO 0.05 0.46 -0.48 0.52 -2.27 0.00 0.00 179.45 177.73 1xk4 h MET 94 N 0.00 0.79 -0.01 1.90 2.86 -0.80 -3.51 114.93 116.16 1xk4 h MET 94 Ca -0.00 -0.50 0.00 0.00 -2.06 0.00 0.00 59.70 57.14 1xk4 h MET 94 Cb 0.94 0.06 0.00 0.00 0.06 0.00 0.00 31.60 32.66 1xk4 h MET 94 CO 0.06 1.12 0.00 0.72 1.06 0.00 0.00 176.91 179.87