#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 4.14 1.03 1.64 -1.94 -1.26 -5.00 119.30 117.91 1xk4 s MET 5 Ca 0.00 2.56 -0.15 0.00 -1.71 0.00 0.00 55.69 56.39 1xk4 s MET 5 Cb 0.00 -3.08 0.21 0.00 2.01 0.00 0.00 34.83 33.96 1xk4 s MET 5 CO 0.00 -0.72 1.14 -1.54 -0.01 0.00 0.00 175.02 173.89 1xk4 s SER 6 N 1.12 2.40 0.10 3.03 1.04 -1.26 -4.80 113.70 115.32 1xk4 s SER 6 Ca 0.73 0.82 -0.20 0.00 0.48 0.00 0.00 55.95 57.78 1xk4 s SER 6 Cb -0.48 -1.25 -0.09 0.00 0.10 0.00 0.00 66.02 64.30 1xk4 s SER 6 CO 0.33 -3.23 1.67 -0.61 0.98 0.00 0.00 173.24 172.39 1xk4 h GLN 7 N -1.97 0.26 -0.82 4.02 4.15 -1.99 -0.87 115.11 117.89 1xk4 h GLN 7 Ca -0.49 -0.04 -0.02 0.00 0.77 0.00 0.00 58.65 58.88 1xk4 h GLN 7 Cb 1.31 -0.05 -0.04 0.00 0.21 0.00 0.00 27.48 28.91 1xk4 h GLN 7 CO 0.49 0.28 0.45 1.25 -1.93 0.00 0.00 178.83 179.38 1xk4 h LEU 8 N 0.17 1.03 -0.56 -2.39 5.85 -1.99 -1.53 115.31 115.89 1xk4 h LEU 8 Ca 0.06 -0.10 -0.05 0.00 0.84 0.00 0.00 57.88 58.64 1xk4 h LEU 8 Cb 0.11 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 40.85 1xk4 h LEU 8 CO -0.01 0.83 0.17 -0.33 -0.34 0.00 0.00 178.44 178.76 1xk4 h GLU 9 N 1.15 0.88 -0.92 1.25 5.08 -1.89 -1.04 114.58 119.10 1xk4 h GLU 9 Ca 0.29 -0.20 0.06 0.00 -1.00 0.00 0.00 59.36 58.51 1xk4 h GLU 9 Cb 0.03 -0.12 -0.06 0.00 0.50 0.00 0.00 28.75 29.10 1xk4 h GLU 9 CO -0.05 0.81 0.58 0.00 -1.00 0.00 0.00 179.01 179.35 1xk4 h ARG 10 N 0.79 1.05 -0.46 2.33 3.08 -0.82 -0.69 114.38 119.66 1xk4 h ARG 10 Ca 0.18 -0.06 -0.04 0.00 0.07 0.00 0.00 59.98 60.13 1xk4 h ARG 10 Cb 0.30 -0.24 -0.02 0.00 0.08 0.00 0.00 29.97 30.09 1xk4 h ARG 10 CO -0.00 0.70 0.12 -0.91 -1.07 0.00 0.00 179.97 178.81 1xk4 h ASN 11 N 1.08 0.69 -0.24 7.04 2.35 -0.76 -1.24 115.58 124.51 1xk4 h ASN 11 Ca 0.39 -0.22 -0.09 0.00 -0.55 0.00 0.00 56.30 55.83 1xk4 h ASN 11 Cb 0.12 -0.18 -0.02 0.00 0.05 0.00 0.00 38.32 38.29 1xk4 h ASN 11 CO -0.16 0.73 -0.14 0.40 -1.65 0.00 0.00 177.43 176.61 1xk4 h ILE 12 N 0.61 1.25 -0.69 2.81 2.04 -1.07 -2.32 117.51 120.15 1xk4 h ILE 12 Ca 0.15 -1.15 -0.05 0.00 1.00 0.00 0.00 64.86 64.81 1xk4 h ILE 12 Cb 0.30 1.13 -0.03 0.00 -0.74 0.00 0.00 36.82 37.48 1xk4 h ILE 12 CO -0.00 0.38 0.25 -0.08 0.00 0.00 0.00 178.15 178.71 1xk4 h GLU 13 N 0.59 1.04 -0.53 2.37 4.81 -0.80 0.09 114.58 122.16 1xk4 h GLU 13 Ca 0.10 -0.20 -0.00 0.00 -0.13 0.00 0.00 59.36 59.12 1xk4 h GLU 13 Cb 0.58 -0.16 -0.03 0.00 0.63 0.00 0.00 28.75 29.78 1xk4 h GLU 13 CO 0.04 0.88 0.32 1.15 -0.73 0.00 0.00 179.01 180.66 1xk4 h THR 14 N 0.99 1.16 -0.00 0.32 2.02 -0.93 -0.32 112.91 116.15 1xk4 h THR 14 Ca 0.23 -0.37 0.00 0.00 0.77 0.00 0.00 66.41 67.04 1xk4 h THR 14 Cb 0.24 0.45 -0.00 0.00 -1.74 0.00 0.00 68.15 67.10 1xk4 h THR 14 CO -0.01 0.17 -0.01 0.40 0.37 0.00 0.00 175.52 176.43 1xk4 h ILE 15 N 0.71 0.98 -0.41 3.11 2.04 -1.08 -0.80 117.51 122.06 1xk4 h ILE 15 Ca 0.19 0.00 0.04 0.00 1.00 0.00 0.00 64.86 66.08 1xk4 h ILE 15 Cb -0.01 0.98 -0.04 0.00 -0.74 0.00 0.00 36.82 37.02 1xk4 h ILE 15 CO -0.04 0.00 0.19 0.40 0.00 0.00 0.00 178.15 178.71 1xk4 h ILE 16 N -0.01 0.95 0.00 -0.67 2.04 -0.79 -1.98 117.51 117.05 1xk4 h ILE 16 Ca 0.00 -0.13 -0.05 0.00 1.00 0.00 0.00 64.86 65.68 1xk4 h ILE 16 Cb 0.02 0.53 -0.01 0.00 -0.74 0.00 0.00 36.82 36.62 1xk4 h ILE 16 CO -0.01 0.07 -0.26 0.78 0.00 0.00 0.00 178.15 178.74 1xk4 h ASN 17 N 0.39 0.00 -0.03 1.72 2.35 -0.97 -0.15 115.58 118.89 1xk4 h ASN 17 Ca 0.18 0.00 -0.05 0.00 -0.55 0.00 0.00 56.30 55.88 1xk4 h ASN 17 Cb 0.10 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.47 1xk4 h ASN 17 CO -0.14 0.26 -0.16 0.74 -1.65 0.00 0.00 177.43 176.48 1xk4 h THR 18 N 0.00 1.49 -0.46 2.81 2.02 -0.94 -1.38 112.91 116.45 1xk4 h THR 18 Ca -0.00 -1.66 0.09 0.00 0.77 0.00 0.00 66.41 65.61 1xk4 h THR 18 Cb 0.86 2.49 -0.08 0.00 -1.74 0.00 0.00 68.15 69.68 1xk4 h THR 18 CO 0.03 0.45 -0.07 0.15 0.37 0.00 0.00 175.52 176.46 1xk4 h PHE 19 N -0.43 -0.15 -0.50 3.16 3.57 -1.13 -2.86 116.94 118.60 1xk4 h PHE 19 Ca -0.01 0.04 -0.02 0.00 3.53 0.00 0.00 57.97 61.51 1xk4 h PHE 19 Cb 0.82 0.14 -0.02 0.00 2.79 0.00 0.00 35.95 39.67 1xk4 h PHE 19 CO 0.15 -0.16 0.25 1.25 -2.23 0.00 0.00 178.31 177.57 1xk4 h HIS 20 N 0.04 0.72 -0.93 0.41 2.76 -1.03 -0.69 115.15 116.43 1xk4 h HIS 20 Ca 0.22 -0.03 0.27 0.00 -2.20 0.00 0.00 60.37 58.63 1xk4 h HIS 20 Cb 0.34 -0.22 -0.16 0.00 1.55 0.00 0.00 27.41 28.92 1xk4 h HIS 20 CO -0.35 0.56 0.19 0.37 -1.30 0.00 0.00 177.93 177.39 1xk4 h GLN 21 N 0.67 0.10 0.10 5.26 5.75 -1.01 -2.78 115.11 123.20 1xk4 h GLN 21 Ca 0.17 -0.01 -0.35 0.00 -0.15 0.00 0.00 58.65 58.32 1xk4 h GLN 21 Cb 0.10 -0.02 -0.02 0.00 1.07 0.00 0.00 27.48 28.61 1xk4 h GLN 21 CO -0.02 0.07 -1.95 0.66 -2.65 0.00 0.00 178.83 174.93 1xk4 n TYR 22 N -5.33 1.19 -0.37 3.99 4.02 -1.05 -4.42 117.16 115.19 1xk4 n TYR 22 Ca 0.24 0.28 -0.01 0.00 -0.01 0.00 0.00 57.90 58.40 1xk4 n TYR 22 Cb 0.77 -1.17 0.12 0.00 -0.02 0.00 0.00 39.34 39.05 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 0.06 1.10 0.93 7.72 4.64 -0.87 -2.57 113.55 124.56 1xk4 h SER 23 Ca -0.40 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 60.90 1xk4 h SER 23 Cb 2.03 -0.26 0.00 0.00 -0.31 0.00 0.00 62.40 63.86 1xk4 h SER 23 CO 0.08 0.77 0.00 0.55 -0.87 0.00 0.00 176.83 177.37 1xk4 n VAL 24 N -4.43 0.66 -0.18 0.95 3.14 -1.07 -3.78 118.33 113.62 1xk4 n VAL 24 Ca 0.13 0.05 -0.04 0.00 -2.96 0.00 0.00 64.34 61.52 1xk4 n VAL 24 Cb 0.06 -0.86 0.14 0.00 -1.06 0.00 0.00 33.84 32.12 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 0.00 0.95 -2.38 1.45 1.57 -1.67 -3.46 116.57 113.04 1xk4 h LYS 25 Ca 0.00 -0.20 -0.08 0.00 -1.87 0.00 0.00 60.65 58.50 1xk4 h LYS 25 Cb 0.47 -0.14 -0.20 0.00 0.08 0.00 0.00 32.23 32.43 1xk4 h LYS 25 CO 0.00 0.83 -0.01 -1.17 -0.57 0.00 0.00 179.45 178.54 1xk4 s LEU 26 N -9.44 -0.12 0.00 2.94 1.98 -1.25 -5.14 118.68 107.66 1xk4 s LEU 26 Ca -0.11 0.70 0.00 0.00 -2.89 0.00 0.00 54.13 51.84 1xk4 s LEU 26 Cb 0.15 2.02 0.00 0.00 0.66 0.00 0.00 46.19 49.03 1xk4 s LEU 26 CO 0.82 -0.43 0.00 0.61 -1.89 0.00 0.00 176.35 175.45 1xk4 n GLY 27 N 1.62 -0.47 3.72 7.98 0.00 -1.26 -4.63 105.19 112.15 1xk4 n GLY 27 Ca -0.18 -1.11 -0.42 0.00 0.00 0.00 0.00 46.02 44.31 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 2.75 0.50 1.61 8.25 -1.26 -4.89 115.22 122.18 1xk4 n HIS 28 Ca 0.00 0.00 0.13 0.00 -0.26 0.00 0.00 57.72 57.59 1xk4 n HIS 28 Cb 0.00 -2.69 0.43 0.00 1.12 0.00 0.00 29.99 28.85 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 7.08 0.00 -0.10 -0.41 0.13 -1.82 -3.12 132.00 133.76 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 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 1xk4 h PRO 29 CO 0.96 0.00 0.00 -3.47 -0.23 0.00 0.00 178.00 175.26 1xk4 n ASP 30 N -2.39 2.89 -4.34 1.44 2.03 -1.26 -3.10 116.55 111.82 1xk4 n ASP 30 Ca 0.04 -2.98 -0.18 0.00 0.52 0.00 0.00 54.79 52.20 1xk4 n ASP 30 Cb 0.37 -0.44 -0.10 0.00 -0.72 0.00 0.00 41.12 40.23 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 -2.71 1.32 -0.23 5.18 -4.23 -1.18 -4.39 115.64 109.40 1xk4 s THR 31 Ca 0.34 -2.09 -0.12 0.00 -1.18 0.00 0.00 61.69 58.64 1xk4 s THR 31 Cb 0.28 -2.22 -0.05 0.00 1.34 0.00 0.00 72.50 71.86 1xk4 s THR 31 CO 0.05 -0.45 0.24 -0.76 -0.54 0.00 0.00 174.62 173.16 1xk4 s LEU 32 N -3.31 4.12 0.00 4.79 1.43 -0.12 -4.50 118.68 121.10 1xk4 s LEU 32 Ca 0.25 0.23 -0.08 0.00 -1.03 0.00 0.00 54.13 53.51 1xk4 s LEU 32 Cb 0.04 -2.23 0.14 0.00 0.03 0.00 0.00 46.19 44.16 1xk4 s LEU 32 CO 0.07 0.01 0.85 -0.46 0.23 0.00 0.00 176.35 177.06 1xk4 n ASN 33 N 4.39 0.39 -0.08 2.29 0.23 -1.26 -0.52 115.26 120.70 1xk4 n ASN 33 Ca -0.13 -1.51 -0.09 0.00 -0.53 0.00 0.00 54.58 52.32 1xk4 n ASN 33 Cb 0.52 -0.62 -0.02 0.00 -2.08 0.00 0.00 39.78 37.57 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 0.38 -0.84 -3.83 4.15 -1.99 -0.63 115.11 112.35 1xk4 h GLN 34 Ca -0.28 -0.04 0.03 0.00 0.77 0.00 0.00 58.65 59.14 1xk4 h GLN 34 Cb 0.85 -0.08 -0.05 0.00 0.21 0.00 0.00 27.48 28.41 1xk4 h GLN 34 CO 0.23 0.30 0.55 0.78 -1.93 0.00 0.00 178.83 178.76 1xk4 h GLY 35 N 0.35 1.19 1.26 2.39 0.00 -1.96 -0.42 103.07 105.89 1xk4 h GLY 35 Ca 0.10 -0.41 -0.22 0.00 0.00 0.00 0.00 47.33 46.80 1xk4 h GLY 35 CO -0.02 0.36 -0.77 0.83 0.00 0.00 0.00 176.54 176.95 1xk4 h GLU 36 N 1.05 0.72 -0.24 4.80 5.08 -1.74 -1.92 114.58 122.34 1xk4 h GLU 36 Ca 0.33 -0.59 -0.03 0.00 -1.00 0.00 0.00 59.36 58.07 1xk4 h GLU 36 Cb 0.02 0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 1xk4 h GLU 36 CO -0.10 1.20 0.02 0.35 -1.00 0.00 0.00 179.01 179.49 1xk4 h PHE 37 N 0.49 0.43 -0.86 4.33 3.57 -0.94 -1.45 116.94 122.51 1xk4 h PHE 37 Ca -0.05 -0.07 0.10 0.00 3.53 0.00 0.00 57.97 61.48 1xk4 h PHE 37 Cb 1.39 -0.12 -0.08 0.00 2.79 0.00 0.00 35.95 39.94 1xk4 h PHE 37 CO 0.08 0.55 0.51 0.87 -2.23 0.00 0.00 178.31 178.08 1xk4 h LYS 38 N 0.19 0.81 -0.23 1.11 1.57 -1.01 -0.99 116.57 118.03 1xk4 h LYS 38 Ca 0.07 -0.05 -0.05 0.00 -1.87 0.00 0.00 60.65 58.75 1xk4 h LYS 38 Cb 0.36 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.48 1xk4 h LYS 38 CO 0.01 0.54 -0.06 1.49 -0.57 0.00 0.00 179.45 180.86 1xk4 h GLU 39 N 0.84 0.44 -0.47 3.15 4.81 -1.13 -1.17 114.58 121.05 1xk4 h GLU 39 Ca 0.42 -0.17 0.04 0.00 -0.13 0.00 0.00 59.36 59.52 1xk4 h GLU 39 Cb 0.38 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.70 1xk4 h GLU 39 CO -0.25 0.68 0.23 1.25 -0.73 0.00 0.00 179.01 180.19 1xk4 h LEU 40 N 0.17 0.33 -0.49 1.64 6.46 -0.89 -1.82 115.31 120.71 1xk4 h LEU 40 Ca 0.06 0.03 -0.15 0.00 -0.12 0.00 0.00 57.88 57.69 1xk4 h LEU 40 Cb 0.52 -0.03 -0.01 0.00 -0.73 0.00 0.00 40.66 40.40 1xk4 h LEU 40 CO 0.02 0.23 -0.44 0.58 -0.62 0.00 0.00 178.44 178.22 1xk4 h VAL 41 N 0.46 1.29 -0.40 1.05 2.07 -1.07 0.33 116.25 119.97 1xk4 h VAL 41 Ca 0.21 -1.62 -0.08 0.00 0.82 0.00 0.00 66.70 66.02 1xk4 h VAL 41 Cb 0.12 1.53 -0.02 0.00 -1.52 0.00 0.00 31.29 31.40 1xk4 h VAL 41 CO -0.15 0.53 -0.08 -0.09 0.02 0.00 0.00 177.57 177.79 1xk4 h ARG 42 N 0.60 0.69 0.00 1.57 2.43 -0.97 -2.63 114.38 116.08 1xk4 h ARG 42 Ca 0.04 -0.21 -0.20 0.00 -0.81 0.00 0.00 59.98 58.80 1xk4 h ARG 42 Cb 1.00 -0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 30.45 1xk4 h ARG 42 CO 0.09 0.77 -1.65 1.63 -1.51 0.00 0.00 179.97 179.30 1xk4 n LYS 43 N -4.19 0.55 0.01 0.20 5.02 -0.71 -4.00 118.16 115.05 1xk4 n LYS 43 Ca 0.01 0.24 0.13 0.00 -2.02 0.00 0.00 58.31 56.68 1xk4 n LYS 43 Cb 0.33 -1.46 0.43 0.00 -0.02 0.00 0.00 35.03 34.31 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 -4.37 0.31 -1.05 4.39 8.00 0.11 -3.20 116.55 120.75 1xk4 n ASP 44 Ca -0.31 0.20 0.02 0.00 0.71 0.00 0.00 54.79 55.41 1xk4 n ASP 44 Cb 0.67 -0.20 0.14 0.00 -0.02 0.00 0.00 41.12 41.72 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 -1.62 2.57 0.29 0.64 4.77 -1.00 -4.83 117.00 117.81 1xk4 n LEU 45 Ca 0.06 -3.57 0.14 0.00 -0.03 0.00 0.00 56.01 52.61 1xk4 n LEU 45 Cb 0.35 -0.35 0.87 0.00 -2.33 0.00 0.00 43.42 41.96 1xk4 n LEU 45 CO 0.31 1.29 1.10 0.06 -1.33 0.00 0.00 177.39 178.81 1xk4 h GLN 46 N 1.20 0.00 0.02 3.23 3.07 -1.50 -1.34 115.11 119.79 1xk4 h GLN 46 Ca -0.01 0.00 -0.33 0.00 0.09 0.00 0.00 58.65 58.40 1xk4 h GLN 46 Cb 1.27 0.00 -0.04 0.00 0.08 0.00 0.00 27.48 28.78 1xk4 h GLN 46 CO 0.12 0.02 -1.82 0.09 0.09 0.00 0.00 178.83 177.34 1xk4 n ASN 47 N -3.86 1.94 0.16 0.06 3.02 -1.26 -3.62 115.26 111.70 1xk4 n ASN 47 Ca -0.03 0.33 0.02 0.00 -0.03 0.00 0.00 54.58 54.87 1xk4 n ASN 47 Cb 0.11 -0.87 0.37 0.00 -0.61 0.00 0.00 39.78 38.78 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 -0.76 0.12 -0.52 3.10 0.05 -1.90 -2.76 116.94 114.26 1xk4 h PHE 48 Ca -0.48 -0.02 -0.36 0.00 3.82 0.00 0.00 57.97 60.93 1xk4 h PHE 48 Cb 1.55 -0.03 -0.26 0.00 2.00 0.00 0.00 35.95 39.21 1xk4 h PHE 48 CO 0.04 0.37 -0.44 1.28 -0.18 0.00 0.00 178.31 179.38 1xk4 n LEU 49 N -4.18 4.53 0.04 1.54 4.77 -0.52 -4.85 117.00 118.34 1xk4 n LEU 49 Ca -0.02 -4.33 -0.11 0.00 -0.03 0.00 0.00 56.01 51.53 1xk4 n LEU 49 Cb 0.34 -0.50 -0.04 0.00 -2.33 0.00 0.00 43.42 40.89 1xk4 n LEU 49 CO 0.39 1.73 0.74 0.50 -1.33 0.00 0.00 177.39 179.41 1xk4 h LYS 50 N 1.66 -0.26 -0.40 3.23 3.64 -1.55 0.16 116.57 123.05 1xk4 h LYS 50 Ca 0.28 0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.68 1xk4 h LYS 50 Cb 1.37 0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 33.23 1xk4 h LYS 50 CO 0.59 -0.18 0.25 -0.22 -2.27 0.00 0.00 179.45 177.62 1xk4 h LYS 51 N -0.27 0.54 -0.34 1.90 3.64 -1.88 -3.17 116.57 116.98 1xk4 h LYS 51 Ca 0.07 -0.05 -0.12 0.00 -1.27 0.00 0.00 60.65 59.28 1xk4 h LYS 51 Cb 0.36 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.06 1xk4 h LYS 51 CO -0.19 0.39 -0.28 0.93 -2.27 0.00 0.00 179.45 178.03 1xk4 h GLU 52 N 0.53 0.71 -0.01 1.90 3.07 -1.87 -2.36 114.58 116.55 1xk4 h GLU 52 Ca 0.14 -0.31 0.00 0.00 -0.50 0.00 0.00 59.36 58.70 1xk4 h GLU 52 Cb -0.01 -0.02 -0.00 0.00 -0.84 0.00 0.00 28.75 27.88 1xk4 h GLU 52 CO -0.03 0.91 0.18 -0.91 -1.40 0.00 0.00 179.01 177.77 1xk4 h ASN 53 N 0.61 0.00 0.78 1.42 2.35 -0.94 -1.80 115.58 118.00 1xk4 h ASN 53 Ca 0.08 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.83 1xk4 h ASN 53 Cb 0.79 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.16 1xk4 h ASN 53 CO 0.06 0.00 0.00 0.29 -1.65 0.00 0.00 177.43 176.13 1xk4 n LYS 54 N -3.03 0.10 -3.72 0.81 5.02 -0.89 -4.48 118.16 111.97 1xk4 n LYS 54 Ca -0.02 0.27 -0.28 0.00 -2.02 0.00 0.00 58.31 56.25 1xk4 n LYS 54 Cb 0.24 -1.67 -0.16 0.00 -0.02 0.00 0.00 35.03 33.43 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 -3.63 3.29 0.37 4.39 3.84 -0.68 -5.01 114.94 117.52 1xk4 s ASN 55 Ca 0.08 -1.09 0.11 0.00 0.21 0.00 0.00 52.86 52.17 1xk4 s ASN 55 Cb 0.11 -0.65 0.90 0.00 -0.55 0.00 0.00 41.25 41.06 1xk4 s ASN 55 CO 0.39 -0.35 1.86 -0.08 -2.79 0.00 0.00 177.10 176.13 1xk4 h GLU 56 N 8.21 0.59 -0.19 0.43 4.81 -1.79 -1.03 114.58 125.62 1xk4 h GLU 56 Ca -0.16 -0.04 -0.09 0.00 -0.13 0.00 0.00 59.36 58.94 1xk4 h GLU 56 Cb 1.08 -0.13 -0.01 0.00 0.63 0.00 0.00 28.75 30.31 1xk4 h GLU 56 CO 0.38 0.39 -0.28 0.87 -0.73 0.00 0.00 179.01 179.64 1xk4 h LYS 57 N 0.61 0.36 -0.70 1.92 1.57 -1.95 -1.64 116.57 116.73 1xk4 h LYS 57 Ca 0.47 -0.14 -0.02 0.00 -1.87 0.00 0.00 60.65 59.09 1xk4 h LYS 57 Cb 0.88 -0.02 -0.03 0.00 0.08 0.00 0.00 32.23 33.13 1xk4 h LYS 57 CO -0.21 0.62 0.38 0.28 -0.57 0.00 0.00 179.45 179.94 1xk4 h VAL 58 N 0.32 1.22 -0.45 0.50 2.07 -1.48 -2.00 116.25 116.43 1xk4 h VAL 58 Ca 0.05 -0.57 -0.09 0.00 0.82 0.00 0.00 66.70 66.90 1xk4 h VAL 58 Cb 0.67 0.31 -0.01 0.00 -1.52 0.00 0.00 31.29 30.73 1xk4 h VAL 58 CO 0.05 0.25 -0.09 0.40 0.02 0.00 0.00 177.57 178.20 1xk4 h ILE 59 N 0.97 1.27 -0.95 4.57 1.08 -1.20 -1.46 117.51 121.80 1xk4 h ILE 59 Ca 0.25 -1.19 0.04 0.00 -0.39 0.00 0.00 64.86 63.57 1xk4 h ILE 59 Cb 0.06 1.13 -0.06 0.00 -3.07 0.00 0.00 36.82 34.88 1xk4 h ILE 59 CO -0.04 0.41 0.62 -0.33 -0.69 0.00 0.00 178.15 178.12 1xk4 h GLU 60 N 0.68 1.13 -0.26 2.37 5.08 -1.25 -1.32 114.58 121.01 1xk4 h GLU 60 Ca 0.12 -0.07 -0.16 0.00 -1.00 0.00 0.00 59.36 58.24 1xk4 h GLU 60 Cb 0.62 -0.26 -0.00 0.00 0.50 0.00 0.00 28.75 29.61 1xk4 h GLU 60 CO 0.04 0.75 -0.50 1.25 -1.00 0.00 0.00 179.01 179.55 1xk4 h HIS 61 N 1.17 0.87 -0.20 4.33 2.76 -0.95 -0.21 115.15 122.93 1xk4 h HIS 61 Ca 0.38 -0.29 0.01 0.00 -2.20 0.00 0.00 60.37 58.27 1xk4 h HIS 61 Cb 0.05 -0.17 -0.01 0.00 1.55 0.00 0.00 27.41 28.83 1xk4 h HIS 61 CO -0.00 1.06 0.11 0.82 -1.30 0.00 0.00 177.93 178.62 1xk4 h ILE 62 N 0.56 1.02 -0.54 6.26 2.04 -0.87 -0.70 117.51 125.28 1xk4 h ILE 62 Ca 0.02 -0.08 0.04 0.00 1.00 0.00 0.00 64.86 65.84 1xk4 h ILE 62 Cb 1.06 0.76 -0.04 0.00 -0.74 0.00 0.00 36.82 37.86 1xk4 h ILE 62 CO 0.10 0.04 0.30 -0.03 0.00 0.00 0.00 178.15 178.56 1xk4 h MET 63 N 0.24 0.56 -0.70 2.37 4.05 -1.00 -2.06 114.93 118.39 1xk4 h MET 63 Ca 0.08 -0.03 0.05 0.00 -0.28 0.00 0.00 59.70 59.52 1xk4 h MET 63 Cb 0.00 -0.13 -0.05 0.00 -0.80 0.00 0.00 31.60 30.62 1xk4 h MET 63 CO -0.04 0.37 0.41 0.93 0.23 0.00 0.00 176.91 178.81 1xk4 h GLU 64 N 0.58 0.74 -0.44 0.39 5.08 -0.76 0.03 114.58 120.20 1xk4 h GLU 64 Ca 0.23 -0.04 -0.05 0.00 -1.00 0.00 0.00 59.36 58.49 1xk4 h GLU 64 Cb 0.09 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.15 1xk4 h GLU 64 CO -0.13 0.49 0.06 -0.44 -1.00 0.00 0.00 179.01 177.99 1xk4 h ASP 65 N 0.76 0.64 1.51 1.42 3.45 -0.89 -2.66 116.42 120.65 1xk4 h ASP 65 Ca 0.30 -0.12 -0.05 0.00 0.43 0.00 0.00 57.03 57.59 1xk4 h ASP 65 Cb 0.14 -0.17 -0.01 0.00 -0.56 0.00 0.00 39.33 38.74 1xk4 h ASP 65 CO -0.16 0.67 -0.24 -0.07 -1.57 0.00 0.00 179.24 177.86 1xk4 h LEU 66 N 0.65 0.00 -7.21 1.55 3.38 -0.70 -3.39 115.31 109.60 1xk4 h LEU 66 Ca 0.14 0.00 -0.69 0.00 0.09 0.00 0.00 57.88 57.42 1xk4 h LEU 66 Cb 0.32 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.00 1xk4 h LEU 66 CO 0.01 0.24 2.53 -0.67 0.09 0.00 0.00 178.44 180.64 1xk4 n ASP 67 N -3.21 4.57 0.24 -0.43 2.03 -0.07 -4.77 116.55 114.91 1xk4 n ASP 67 Ca 0.02 -2.89 0.10 0.00 0.52 0.00 0.00 54.79 52.53 1xk4 n ASP 67 Cb 0.57 -1.72 0.59 0.00 -0.72 0.00 0.00 41.12 39.85 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 5.01 0.76 -0.50 5.18 1.35 -1.82 -1.01 112.91 121.88 1xk4 h THR 68 Ca 0.49 -0.79 0.00 0.00 -0.55 0.00 0.00 66.41 65.56 1xk4 h THR 68 Cb 0.79 1.48 0.00 0.00 -1.73 0.00 0.00 68.15 68.69 1xk4 h THR 68 CO 1.61 0.19 0.00 -0.46 -0.25 0.00 0.00 175.52 176.61 1xk4 n ASN 69 N -3.75 3.06 -3.36 5.36 6.94 -1.26 -4.96 115.26 117.29 1xk4 n ASN 69 Ca -0.02 -1.97 -0.24 0.00 -0.02 0.00 0.00 54.58 52.34 1xk4 n ASN 69 Cb 0.30 -0.33 0.02 0.00 -2.36 0.00 0.00 39.78 37.42 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 1.18 -1.09 -0.38 -2.53 0.00 -0.39 -4.87 120.51 112.44 1xk4 n ALA 70 Ca 0.19 0.21 0.09 0.00 0.00 0.00 0.00 53.44 53.93 1xk4 n ALA 70 Cb 0.50 -3.74 0.27 0.00 0.00 0.00 0.00 19.45 16.48 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 -2.54 3.74 -1.00 0.00 5.75 -1.26 -4.95 116.55 116.28 1xk4 n ASP 71 Ca -0.04 -2.13 -0.13 0.00 -0.01 0.00 0.00 54.79 52.48 1xk4 n ASP 71 Cb 0.57 -0.42 -0.06 0.00 -1.03 0.00 0.00 41.12 40.19 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 1.06 -1.02 -4.09 0.11 5.02 -1.26 -4.99 118.16 112.99 1xk4 n LYS 72 Ca 0.20 0.95 -0.14 0.00 -2.02 0.00 0.00 58.31 57.30 1xk4 n LYS 72 Cb 0.61 -5.04 -0.11 0.00 -0.02 0.00 0.00 35.03 30.47 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 -3.05 0.59 -0.27 1.97 -0.21 -1.26 -4.21 119.66 113.22 1xk4 s GLN 73 Ca 0.00 -0.81 -0.09 0.00 0.02 0.00 0.00 55.36 54.49 1xk4 s GLN 73 Cb 0.00 -0.40 -0.02 0.00 1.00 0.00 0.00 33.01 33.59 1xk4 s GLN 73 CO 0.00 0.07 0.11 -0.51 -2.12 0.00 0.00 175.29 172.85 1xk4 s LEU 74 N -1.64 3.75 0.97 2.90 1.43 0.32 -4.83 118.68 121.58 1xk4 s LEU 74 Ca -0.08 -0.30 -0.13 0.00 -1.03 0.00 0.00 54.13 52.60 1xk4 s LEU 74 Cb -0.10 -1.97 0.17 0.00 0.03 0.00 0.00 46.19 44.32 1xk4 s LEU 74 CO 0.01 -0.09 1.11 -0.94 0.23 0.00 0.00 176.35 176.67 1xk4 s SER 75 N 1.63 2.92 0.26 2.29 1.04 -1.26 -0.94 113.70 119.63 1xk4 s SER 75 Ca 0.06 1.05 -0.02 0.00 0.48 0.00 0.00 55.95 57.52 1xk4 s SER 75 Cb -0.16 -1.67 0.33 0.00 0.10 0.00 0.00 66.02 64.63 1xk4 s SER 75 CO 0.05 -2.93 1.78 0.15 0.98 0.00 0.00 173.24 173.27 1xk4 h PHE 76 N -1.76 0.88 -0.84 5.02 3.57 -2.00 -1.30 116.94 120.51 1xk4 h PHE 76 Ca -0.53 -0.11 0.10 0.00 3.53 0.00 0.00 57.97 60.96 1xk4 h PHE 76 Cb 1.33 -0.25 -0.07 0.00 2.79 0.00 0.00 35.95 39.75 1xk4 h PHE 76 CO 0.23 0.78 0.49 0.93 -2.23 0.00 0.00 178.31 178.50 1xk4 h GLU 77 N 0.79 0.79 -0.15 1.11 3.07 -1.97 -1.13 114.58 117.10 1xk4 h GLU 77 Ca 0.16 -0.05 -0.12 0.00 -0.50 0.00 0.00 59.36 58.86 1xk4 h GLU 77 Cb 0.40 -0.18 0.00 0.00 -0.84 0.00 0.00 28.75 28.13 1xk4 h GLU 77 CO 0.01 0.52 -0.36 0.93 -1.40 0.00 0.00 179.01 178.71 1xk4 h GLU 78 N 0.81 0.50 -1.00 2.33 5.08 -1.79 -3.28 114.58 117.24 1xk4 h GLU 78 Ca 0.40 -0.34 0.03 0.00 -1.00 0.00 0.00 59.36 58.45 1xk4 h GLU 78 Cb 0.37 0.05 -0.06 0.00 0.50 0.00 0.00 28.75 29.61 1xk4 h GLU 78 CO -0.25 0.96 0.66 0.35 -1.00 0.00 0.00 179.01 179.73 1xk4 h PHE 79 N 0.12 1.23 0.00 4.33 3.57 -1.03 -2.74 116.94 122.42 1xk4 h PHE 79 Ca -0.00 0.03 -0.00 0.00 3.53 0.00 0.00 57.97 61.52 1xk4 h PHE 79 Cb 0.97 -0.41 -0.00 0.00 2.79 0.00 0.00 35.95 39.30 1xk4 h PHE 79 CO 0.10 0.73 -0.02 0.97 -2.23 0.00 0.00 178.31 177.86 1xk4 h ILE 80 N 1.28 0.05 0.00 1.41 2.10 -1.26 -0.13 117.51 120.97 1xk4 h ILE 80 Ca 0.39 -0.39 -0.08 0.00 1.08 0.00 0.00 64.86 65.86 1xk4 h ILE 80 Cb -0.04 1.37 -0.01 0.00 -1.09 0.00 0.00 36.82 37.05 1xk4 h ILE 80 CO -0.11 0.01 -0.39 0.24 -1.08 0.00 0.00 178.15 176.82 1xk4 h MET 81 N 0.00 0.00 -0.38 2.19 2.86 -1.62 -0.98 114.93 117.00 1xk4 h MET 81 Ca -0.00 0.00 -0.14 0.00 -2.06 0.00 0.00 59.70 57.50 1xk4 h MET 81 Cb 0.37 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.02 1xk4 h MET 81 CO 0.00 0.39 -0.32 1.25 1.06 0.00 0.00 176.91 179.29 1xk4 h LEU 82 N 0.00 0.94 -0.48 1.22 5.85 -1.15 -1.34 115.31 120.34 1xk4 h LEU 82 Ca -0.00 -0.45 0.01 0.00 0.84 0.00 0.00 57.88 58.27 1xk4 h LEU 82 Cb 0.70 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.44 1xk4 h LEU 82 CO 0.05 1.20 0.32 0.24 -0.34 0.00 0.00 178.44 179.90 1xk4 h MET 83 N 0.70 0.62 -0.63 1.25 2.86 -1.24 0.01 114.93 118.51 1xk4 h MET 83 Ca 0.07 -0.04 -0.06 0.00 -2.06 0.00 0.00 59.70 57.61 1xk4 h MET 83 Cb 0.91 -0.14 -0.03 0.00 0.06 0.00 0.00 31.60 32.40 1xk4 h MET 83 CO 0.08 0.41 0.18 0.00 1.06 0.00 0.00 176.91 178.64 1xk4 h ALA 84 N 1.18 0.82 -0.72 6.32 0.00 -1.13 -1.00 119.26 124.74 1xk4 h ALA 84 Ca 0.18 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 1xk4 h ALA 84 Cb -0.06 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 1xk4 h ALA 84 CO -0.05 0.51 0.39 0.00 0.00 0.00 0.00 179.25 180.10 1xk4 h ARG 85 N 0.91 1.01 -0.20 0.00 3.08 -0.85 -0.73 114.38 117.59 1xk4 h ARG 85 Ca 0.20 -0.12 -0.11 0.00 0.07 0.00 0.00 59.98 60.02 1xk4 h ARG 85 Cb 0.32 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 30.16 1xk4 h ARG 85 CO -0.00 0.76 -0.33 -0.07 -1.07 0.00 0.00 179.97 179.25 1xk4 h LEU 86 N 0.99 0.42 -0.46 3.04 4.07 -0.85 -1.04 115.31 121.48 1xk4 h LEU 86 Ca 0.25 -0.16 -0.09 0.00 0.08 0.00 0.00 57.88 57.96 1xk4 h LEU 86 Cb 0.05 -0.12 -0.02 0.00 1.08 0.00 0.00 40.66 41.65 1xk4 h LEU 86 CO -0.04 0.74 -0.05 0.74 -1.08 0.00 0.00 178.44 178.75 1xk4 h THR 87 N 0.35 1.27 -0.36 0.22 2.02 -0.87 -0.87 112.91 114.67 1xk4 h THR 87 Ca 0.04 -1.14 0.01 0.00 0.77 0.00 0.00 66.41 66.10 1xk4 h THR 87 Cb 0.76 1.06 -0.02 0.00 -1.74 0.00 0.00 68.15 68.21 1xk4 h THR 87 CO 0.06 0.39 0.22 -0.25 0.37 0.00 0.00 175.52 176.31 1xk4 h TRP 88 N 0.70 0.41 -0.73 3.16 2.91 -0.94 -1.13 115.95 120.33 1xk4 h TRP 88 Ca 0.13 0.01 -0.06 0.00 1.13 0.00 0.00 58.89 60.10 1xk4 h TRP 88 Cb 0.57 -0.13 -0.03 0.00 -0.51 0.00 0.00 29.16 29.06 1xk4 h TRP 88 CO 0.04 0.25 0.22 0.00 -1.03 0.00 0.00 178.44 177.92 1xk4 h ALA 89 N 1.15 0.95 -0.21 2.65 0.00 -0.95 0.14 119.26 123.00 1xk4 h ALA 89 Ca 0.14 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1xk4 h ALA 89 Cb -0.02 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 1xk4 h ALA 89 CO -0.05 0.64 0.09 1.03 0.00 0.00 0.00 179.25 180.96 1xk4 h SER 90 N 1.08 0.28 -0.96 0.00 0.87 -1.01 -1.12 113.55 112.69 1xk4 h SER 90 Ca 0.23 -0.16 0.11 0.00 -1.23 0.00 0.00 61.79 60.75 1xk4 h SER 90 Cb 0.32 -0.07 -0.07 0.00 -0.44 0.00 0.00 62.40 62.13 1xk4 h SER 90 CO -0.01 0.36 0.61 -0.74 -0.53 0.00 0.00 176.83 176.53 1xk4 h HIS 91 N 0.18 1.06 -0.01 2.24 -0.00 -0.81 -0.39 115.15 117.43 1xk4 h HIS 91 Ca 0.07 0.03 -0.18 0.00 -0.00 0.00 0.00 60.37 60.29 1xk4 h HIS 91 Cb 0.16 -0.34 -0.01 0.00 -0.00 0.00 0.00 27.41 27.22 1xk4 h HIS 91 CO -0.01 0.46 -0.81 0.93 -0.00 0.00 0.00 177.93 178.49 1xk4 h GLU 92 N 0.96 0.15 -0.07 5.26 4.39 -0.62 -2.96 114.58 121.69 1xk4 h GLU 92 Ca 0.46 -0.15 -0.17 0.00 0.34 0.00 0.00 59.36 59.83 1xk4 h GLU 92 Cb 0.45 0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 29.13 1xk4 h GLU 92 CO -0.22 0.88 -0.71 -0.22 -1.16 0.00 0.00 179.01 177.58 1xk4 h LYS 93 N 0.09 0.35 -0.97 2.33 3.64 -0.77 -3.07 116.57 118.18 1xk4 h LYS 93 Ca -0.03 -0.28 0.14 0.00 -1.27 0.00 0.00 60.65 59.21 1xk4 h LYS 93 Cb 1.41 0.06 -0.09 0.00 -0.41 0.00 0.00 32.23 33.20 1xk4 h LYS 93 CO 0.12 0.92 0.59 0.52 -2.27 0.00 0.00 179.45 179.32 1xk4 h MET 94 N 0.24 0.84 0.00 1.90 2.86 -0.92 -3.51 114.93 116.34 1xk4 h MET 94 Ca -0.02 -0.05 0.00 0.00 -2.06 0.00 0.00 59.70 57.57 1xk4 h MET 94 Cb 1.27 -0.19 0.00 0.00 0.06 0.00 0.00 31.60 32.74 1xk4 h MET 94 CO 0.12 0.55 0.00 -2.39 1.06 0.00 0.00 176.91 176.25