#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kc4 s LEU 2 N 0.00 -0.13 0.27 2.46 2.34 -1.26 -5.09 118.68 117.27 3kc4 s LEU 2 Ca 0.00 -0.69 -0.30 0.00 0.06 0.00 0.00 54.13 53.21 3kc4 s LEU 2 Cb 0.00 2.48 -0.10 0.00 -0.56 0.00 0.00 46.19 48.01 3kc4 s LEU 2 CO 0.00 -1.24 1.48 -0.44 -1.06 0.00 0.00 176.35 175.09 3kc4 s SER 3 N -3.04 6.57 0.64 1.48 0.01 -1.26 -4.90 113.70 113.20 3kc4 s SER 3 Ca 0.14 2.76 0.31 0.00 1.31 0.00 0.00 55.95 60.48 3kc4 s SER 3 Cb -0.04 -2.63 1.71 0.00 0.21 0.00 0.00 66.02 65.27 3kc4 s SER 3 CO 0.06 -0.76 2.00 0.74 0.41 0.00 0.00 173.24 175.69 3kc4 h THR 4 N 3.45 0.14 0.41 1.44 2.02 -2.00 -1.67 112.91 116.70 3kc4 h THR 4 Ca -0.47 0.00 -0.02 0.00 0.77 0.00 0.00 66.41 66.69 3kc4 h THR 4 Cb 1.22 0.73 0.00 0.00 -1.74 0.00 0.00 68.15 68.36 3kc4 h THR 4 CO 0.77 0.00 -0.20 -0.08 0.37 0.00 0.00 175.52 176.38 3kc4 h GLU 5 N 0.00 -0.53 -0.70 6.66 4.57 -2.01 -2.77 114.58 119.80 3kc4 h GLU 5 Ca 0.05 0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.27 3kc4 h GLU 5 Cb 0.64 0.12 -0.03 0.00 -0.16 0.00 0.00 28.75 29.32 3kc4 h GLU 5 CO -0.00 -0.25 0.45 0.00 -1.18 0.00 0.00 179.01 178.02 3kc4 h ALA 6 N -0.86 0.89 -1.29 2.92 0.00 -1.76 -3.15 119.26 116.01 3kc4 h ALA 6 Ca -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.79 3kc4 h ALA 6 Cb 0.52 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.02 3kc4 h ALA 6 CO 0.09 0.33 0.00 2.41 0.00 0.00 0.00 179.25 182.08 3kc4 n THR 7 N -4.58 0.00 -0.10 0.00 -1.04 -0.70 -3.54 114.28 104.32 3kc4 n THR 7 Ca 0.06 1.29 0.14 0.00 -2.04 0.00 0.00 64.05 63.49 3kc4 n THR 7 Cb 0.03 -1.87 0.52 0.00 -1.82 0.00 0.00 70.33 67.19 3kc4 n THR 7 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3kc4 h ALA 8 N -1.53 2.09 -0.02 2.41 0.00 -1.44 -1.01 119.26 119.76 3kc4 h ALA 8 Ca 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 3kc4 h ALA 8 Cb 0.00 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.72 3kc4 h ALA 8 CO 0.00 -0.24 0.01 0.87 0.00 0.00 0.00 179.25 179.89 3kc4 h LYS 9 N 0.38 0.03 -0.58 0.00 1.57 -1.69 -2.74 116.57 113.54 3kc4 h LYS 9 Ca 0.31 -0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 59.05 3kc4 h LYS 9 Cb 0.68 -0.01 -0.03 0.00 0.08 0.00 0.00 32.23 32.96 3kc4 h LYS 9 CO -0.09 0.09 0.23 0.82 -0.57 0.00 0.00 179.45 179.94 3kc4 h ILE 10 N -0.05 1.22 -0.61 1.86 2.04 -1.31 -2.03 117.51 118.63 3kc4 h ILE 10 Ca 0.01 -0.70 0.01 0.00 1.00 0.00 0.00 64.86 65.18 3kc4 h ILE 10 Cb 0.07 0.60 -0.03 0.00 -0.74 0.00 0.00 36.82 36.72 3kc4 h ILE 10 CO -0.00 0.27 0.40 0.58 0.00 0.00 0.00 178.15 179.40 3kc4 h VAL 11 N 0.80 1.15 -0.25 1.67 2.07 -1.27 0.23 116.25 120.66 3kc4 h VAL 11 Ca 0.19 -0.28 -0.11 0.00 0.82 0.00 0.00 66.70 67.33 3kc4 h VAL 11 Cb 0.20 0.26 -0.01 0.00 -1.52 0.00 0.00 31.29 30.22 3kc4 h VAL 11 CO -0.02 0.15 -0.30 0.28 0.02 0.00 0.00 177.57 177.70 3kc4 h SER 12 N 0.82 0.52 0.00 0.57 0.02 -1.11 -3.12 113.55 111.25 3kc4 h SER 12 Ca 0.22 -0.19 -0.00 0.00 -0.84 0.00 0.00 61.79 60.98 3kc4 h SER 12 Cb -0.09 -0.14 -0.00 0.00 0.14 0.00 0.00 62.40 62.31 3kc4 h SER 12 CO -0.05 0.80 -0.03 -0.33 -1.14 0.00 0.00 176.83 176.08 3kc4 h GLU 13 N 0.44 0.00 -6.21 3.45 5.08 -0.44 -3.42 114.58 113.48 3kc4 h GLU 13 Ca 0.06 0.00 -0.53 0.00 -1.00 0.00 0.00 59.36 57.88 3kc4 h GLU 13 Cb 0.75 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 29.93 3kc4 h GLU 13 CO 0.06 0.06 -0.58 -0.06 -1.00 0.00 0.00 179.01 177.50 3kc4 s PHE 14 N -1.62 2.96 0.00 4.33 0.40 0.66 -5.01 117.98 119.70 3kc4 s PHE 14 Ca -0.02 -0.14 0.00 0.00 -0.60 0.00 0.00 56.93 56.17 3kc4 s PHE 14 Cb -0.00 -1.34 0.00 0.00 0.51 0.00 0.00 43.02 42.19 3kc4 s PHE 14 CO 0.05 0.55 0.00 0.41 0.70 0.00 0.00 175.22 176.94 3kc4 n GLY 15 N -0.97 0.90 0.07 4.36 0.00 -1.26 -3.86 105.19 104.44 3kc4 n GLY 15 Ca -0.08 -1.49 0.11 0.00 0.00 0.00 0.00 46.02 44.56 3kc4 n GLY 15 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kc4 n ARG 16 N 1.26 0.13 -3.97 1.61 1.74 -1.26 -4.60 116.66 111.56 3kc4 n ARG 16 Ca 0.00 0.30 -0.09 0.00 -0.77 0.00 0.00 57.85 57.29 3kc4 n ARG 16 Cb 0.00 -1.71 -0.05 0.00 -1.02 0.00 0.00 32.46 29.67 3kc4 n ARG 16 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3kc4 s ASP 17 N -3.78 -0.09 0.43 0.55 3.68 -1.26 -4.91 116.67 111.29 3kc4 s ASP 17 Ca 0.07 -0.89 0.17 0.00 2.13 0.00 0.00 52.55 54.03 3kc4 s ASP 17 Cb 0.11 0.56 0.99 0.00 -1.45 0.00 0.00 42.92 43.13 3kc4 s ASP 17 CO 0.39 -1.10 1.94 0.00 0.13 0.00 0.00 175.17 176.54 3kc4 h ALA 18 N 2.29 1.47 0.00 3.66 0.00 -1.79 -0.95 119.26 123.94 3kc4 h ALA 18 Ca -0.27 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 54.37 3kc4 h ALA 18 Cb 1.25 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.99 3kc4 h ALA 18 CO 0.37 0.30 -0.24 -0.91 0.00 0.00 0.00 179.25 178.78 3kc4 h ASN 19 N 0.00 0.00 -2.52 0.00 4.21 -1.94 -3.40 115.58 111.92 3kc4 h ASN 19 Ca -0.00 0.00 -0.74 0.00 1.21 0.00 0.00 56.30 56.77 3kc4 h ASN 19 Cb 0.47 0.00 -0.20 0.00 -1.12 0.00 0.00 38.32 37.47 3kc4 h ASN 19 CO 0.03 0.24 1.05 -1.81 -1.29 0.00 0.00 177.43 175.65 3kc4 s ASP 20 N -6.29 7.01 0.14 5.81 1.11 -0.36 -4.54 116.67 119.56 3kc4 s ASP 20 Ca 0.05 -2.90 -0.11 0.00 0.18 0.00 0.00 52.55 49.77 3kc4 s ASP 20 Cb 0.07 -2.36 -0.05 0.00 1.07 0.00 0.00 42.92 41.65 3kc4 s ASP 20 CO 0.69 -0.72 1.46 0.71 1.18 0.00 0.00 175.17 178.49 3kc4 h THR 21 N 4.73 1.27 0.00 -1.27 1.35 -1.81 -2.76 112.91 114.41 3kc4 h THR 21 Ca 0.25 -1.60 0.00 0.00 -0.55 0.00 0.00 66.41 64.52 3kc4 h THR 21 Cb 0.91 1.43 0.00 0.00 -1.73 0.00 0.00 68.15 68.76 3kc4 h THR 21 CO 1.16 0.53 0.00 0.61 -0.25 0.00 0.00 175.52 177.57 3kc4 n GLY 22 N 0.18 -1.46 3.70 5.82 0.00 -1.26 -4.58 105.19 107.60 3kc4 n GLY 22 Ca -0.03 -0.11 -0.42 0.00 0.00 0.00 0.00 46.02 45.46 3kc4 n GLY 22 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3kc4 s SER 23 N -2.92 6.95 0.21 1.61 0.01 -1.04 -4.91 113.70 113.61 3kc4 s SER 23 Ca 0.17 2.10 -0.06 0.00 1.31 0.00 0.00 55.95 59.47 3kc4 s SER 23 Cb 0.19 -2.57 0.36 0.00 0.21 0.00 0.00 66.02 64.21 3kc4 s SER 23 CO 0.52 -0.60 1.18 0.41 0.41 0.00 0.00 173.24 175.16 3kc4 n THR 24 N 4.21 -0.32 0.00 1.44 -1.04 -1.26 -2.68 114.28 114.64 3kc4 n THR 24 Ca 0.11 1.73 -0.10 0.00 -2.04 0.00 0.00 64.05 63.75 3kc4 n THR 24 Cb 0.44 -2.41 -0.04 0.00 -1.82 0.00 0.00 70.33 66.50 3kc4 n THR 24 CO 0.00 0.00 0.00 -0.33 -0.64 0.00 0.00 175.07 174.10 3kc4 h GLU 25 N 0.00 -0.05 -0.37 -2.82 5.08 -1.92 -1.75 114.58 112.75 3kc4 h GLU 25 Ca 0.37 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.70 3kc4 h GLU 25 Cb 0.58 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.82 3kc4 h GLU 25 CO -0.78 -0.03 0.08 -0.24 -1.00 0.00 0.00 179.01 177.04 3kc4 h VAL 26 N -0.05 1.18 -0.05 3.13 3.04 -1.66 -3.34 116.25 118.50 3kc4 h VAL 26 Ca 0.06 -0.64 0.03 0.00 -1.01 0.00 0.00 66.70 65.13 3kc4 h VAL 26 Cb 0.14 0.81 -0.03 0.00 -2.01 0.00 0.00 31.29 30.20 3kc4 h VAL 26 CO -0.13 0.23 -0.12 1.56 -1.01 0.00 0.00 177.57 178.10 3kc4 h GLN 27 N 0.54 -0.17 -0.08 4.17 4.20 -1.34 -3.08 115.11 119.35 3kc4 h GLN 27 Ca 0.12 0.01 -0.00 0.00 0.06 0.00 0.00 58.65 58.84 3kc4 h GLN 27 Cb 0.23 0.04 -0.00 0.00 0.30 0.00 0.00 27.48 28.04 3kc4 h GLN 27 CO -0.00 -0.12 0.03 0.28 -0.67 0.00 0.00 178.83 178.36 3kc4 h VAL 28 N -0.18 1.13 -0.62 -0.54 2.07 -1.68 -3.10 116.25 113.33 3kc4 h VAL 28 Ca 0.06 -0.40 0.11 0.00 0.82 0.00 0.00 66.70 67.29 3kc4 h VAL 28 Cb 0.26 1.25 -0.12 0.00 -1.52 0.00 0.00 31.29 31.17 3kc4 h VAL 28 CO -0.16 0.12 -0.36 0.00 0.02 0.00 0.00 177.57 177.19 3kc4 h ALA 29 N 0.88 -0.09 -0.63 1.67 0.00 -1.71 -1.65 119.26 117.73 3kc4 h ALA 29 Ca 0.03 0.16 0.12 0.00 0.00 0.00 0.00 54.91 55.22 3kc4 h ALA 29 Cb 0.15 0.84 -0.09 0.00 0.00 0.00 0.00 17.79 18.70 3kc4 h ALA 29 CO -0.00 -0.71 0.14 -0.07 0.00 0.00 0.00 179.25 178.61 3kc4 h LEU 30 N -0.16 0.01 0.49 0.00 3.38 -1.47 -0.65 115.31 116.91 3kc4 h LEU 30 Ca 0.23 0.12 -0.02 0.00 0.09 0.00 0.00 57.88 58.30 3kc4 h LEU 30 Cb 0.56 0.16 0.00 0.00 0.09 0.00 0.00 40.66 41.47 3kc4 h LEU 30 CO -0.71 0.00 -0.24 -0.07 0.09 0.00 0.00 178.44 177.52 3kc4 h LEU 31 N 0.27 -0.56 -0.70 1.67 3.38 -1.27 -0.98 115.31 117.12 3kc4 h LEU 31 Ca 0.34 -0.02 0.15 0.00 0.09 0.00 0.00 57.88 58.44 3kc4 h LEU 31 Cb 0.52 0.14 -0.12 0.00 0.09 0.00 0.00 40.66 41.29 3kc4 h LEU 31 CO -0.43 -0.34 -0.04 0.74 0.09 0.00 0.00 178.44 178.46 3kc4 h THR 32 N -0.75 0.38 -0.66 0.22 2.02 -1.34 -1.65 112.91 111.12 3kc4 h THR 32 Ca -0.07 -0.03 0.04 0.00 0.77 0.00 0.00 66.41 67.12 3kc4 h THR 32 Cb 0.55 0.29 -0.05 0.00 -1.74 0.00 0.00 68.15 67.20 3kc4 h THR 32 CO 0.11 0.01 0.40 0.00 0.37 0.00 0.00 175.52 176.42 3kc4 h ALA 33 N 1.66 0.87 -0.01 6.16 0.00 -0.51 -0.66 119.26 126.77 3kc4 h ALA 33 Ca 0.37 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.26 3kc4 h ALA 33 Cb 0.61 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.21 3kc4 h ALA 33 CO -0.64 0.14 0.01 1.96 0.00 0.00 0.00 179.25 180.72 3kc4 h GLN 34 N 0.78 0.01 -0.31 0.00 4.20 -0.99 -2.69 115.11 116.12 3kc4 h GLN 34 Ca 0.27 -0.00 0.05 0.00 0.06 0.00 0.00 58.65 59.03 3kc4 h GLN 34 Cb 0.06 -0.00 -0.05 0.00 0.30 0.00 0.00 27.48 27.79 3kc4 h GLN 34 CO -0.12 0.06 0.02 0.82 -0.67 0.00 0.00 178.83 178.94 3kc4 h ILE 35 N -0.04 0.80 -0.73 2.54 2.04 -0.89 -1.53 117.51 119.70 3kc4 h ILE 35 Ca 0.00 -0.04 0.16 0.00 1.00 0.00 0.00 64.86 65.98 3kc4 h ILE 35 Cb 0.05 0.67 -0.05 0.00 -0.74 0.00 0.00 36.82 36.76 3kc4 h ILE 35 CO -0.00 0.02 0.50 0.78 0.00 0.00 0.00 178.15 179.45 3kc4 h ASN 36 N 0.11 0.31 -0.28 1.72 2.35 -0.78 0.34 115.58 119.36 3kc4 h ASN 36 Ca 0.15 0.02 -0.02 0.00 -0.55 0.00 0.00 56.30 55.90 3kc4 h ASN 36 Cb 0.19 -0.04 -0.01 0.00 0.05 0.00 0.00 38.32 38.50 3kc4 h ASN 36 CO -0.23 0.16 0.00 1.41 -1.65 0.00 0.00 177.43 177.12 3kc4 n HIS 37 N -4.46 0.99 -0.11 1.19 8.25 -0.65 -2.19 115.22 118.25 3kc4 n HIS 37 Ca 0.14 -0.94 0.00 0.00 -0.26 0.00 0.00 57.72 56.66 3kc4 n HIS 37 Cb 0.57 -0.34 0.00 0.00 1.12 0.00 0.00 29.99 31.34 3kc4 n HIS 37 CO 0.00 0.00 0.00 -0.11 0.64 0.00 0.00 176.34 176.87 3kc4 n LEU 38 N -0.56 0.35 0.09 2.41 7.94 -0.28 -3.40 117.00 123.55 3kc4 n LEU 38 Ca 0.23 -0.56 0.11 0.00 -1.11 0.00 0.00 56.01 54.68 3kc4 n LEU 38 Cb 0.92 0.00 -0.01 0.00 0.53 0.00 0.00 43.42 44.85 3kc4 n LEU 38 CO 0.16 0.09 -0.05 0.00 -1.11 0.00 0.00 177.39 176.48 3kc4 n GLN 39 N -0.41 0.60 0.08 1.96 1.13 0.10 -1.23 117.38 119.61 3kc4 n GLN 39 Ca 0.00 0.09 -0.11 0.00 -1.94 0.00 0.00 57.00 55.04 3kc4 n GLN 39 Cb 0.03 -1.79 -0.04 0.00 0.11 0.00 0.00 30.24 28.54 3kc4 n GLN 39 CO 0.00 0.00 0.00 0.78 -1.44 0.00 0.00 177.06 176.40 3kc4 h GLY 40 N 4.02 0.31 0.74 1.08 0.00 -1.60 -0.79 103.07 106.82 3kc4 h GLY 40 Ca 0.00 -0.58 -0.01 0.00 0.00 0.00 0.00 47.33 46.74 3kc4 h GLY 40 CO 0.00 0.51 0.00 0.84 0.00 0.00 0.00 176.54 177.89 3kc4 h HIS 41 N 0.14 0.12 0.00 5.60 -0.00 -1.55 -2.75 115.15 116.71 3kc4 h HIS 41 Ca -0.07 -0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.28 3kc4 h HIS 41 Cb 1.61 -0.03 0.00 0.00 -0.00 0.00 0.00 27.41 28.99 3kc4 h HIS 41 CO 0.04 0.37 0.00 1.19 -0.00 0.00 0.00 177.93 179.53 3kc4 n PHE 42 N -4.87 0.62 0.03 5.26 3.72 -0.36 -1.31 117.46 120.54 3kc4 n PHE 42 Ca -0.07 0.20 0.03 0.00 -0.05 0.00 0.00 57.45 57.56 3kc4 n PHE 42 Cb 0.18 -0.83 0.40 0.00 -0.94 0.00 0.00 39.48 38.29 3kc4 n PHE 42 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 3kc4 h ALA 43 N 2.54 1.62 -2.45 4.37 0.00 -0.86 -3.36 119.26 121.12 3kc4 h ALA 43 Ca 0.00 -0.09 -0.53 0.00 0.00 0.00 0.00 54.91 54.28 3kc4 h ALA 43 Cb 0.53 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 3kc4 h ALA 43 CO 0.00 0.31 0.37 -1.83 0.00 0.00 0.00 179.25 178.09 3kc4 s GLU 44 N -5.23 4.59 0.58 0.00 -1.05 -0.43 -4.94 118.70 112.22 3kc4 s GLU 44 Ca -0.07 1.43 0.00 0.00 -0.15 0.00 0.00 54.97 56.17 3kc4 s GLU 44 Cb 0.17 -3.44 0.00 0.00 -0.44 0.00 0.00 34.13 30.42 3kc4 s GLU 44 CO 0.74 0.01 0.00 -2.39 0.95 0.00 0.00 175.26 174.57 3kc4 n HIS 45 N 3.65 -0.06 -3.74 4.83 1.44 -1.26 -4.88 115.22 115.20 3kc4 n HIS 45 Ca 0.05 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.76 3kc4 n HIS 45 Cb 0.51 0.02 0.00 0.00 0.12 0.00 0.00 29.99 30.64 3kc4 n HIS 45 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 3kc4 n LYS 46 N 0.00 0.98 -1.03 -1.40 5.02 -1.26 -4.84 118.16 115.63 3kc4 n LYS 46 Ca 0.00 0.00 -0.01 0.00 -2.02 0.00 0.00 58.31 56.28 3kc4 n LYS 46 Cb 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 35.03 35.01 3kc4 n LYS 46 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3kc4 n LYS 47 N 0.00 -0.40 -0.91 1.97 5.02 -1.26 -4.85 118.16 117.73 3kc4 n LYS 47 Ca 0.00 0.22 -0.18 0.00 -2.02 0.00 0.00 58.31 56.33 3kc4 n LYS 47 Cb 0.00 -3.62 0.05 0.00 -0.02 0.00 0.00 35.03 31.44 3kc4 n LYS 47 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 3kc4 n ASP 48 N 0.11 6.30 -0.16 4.39 10.43 -1.26 -4.63 116.55 131.73 3kc4 n ASP 48 Ca -0.01 -3.11 -0.03 0.00 2.57 0.00 0.00 54.79 54.21 3kc4 n ASP 48 Cb 0.11 -1.02 0.19 0.00 1.84 0.00 0.00 41.12 42.24 3kc4 n ASP 48 CO 0.00 0.00 0.00 0.45 -1.07 0.00 0.00 177.20 176.58 3kc4 h HIS 49 N 1.43 0.91 -0.16 1.24 3.86 -1.97 0.10 115.15 120.56 3kc4 h HIS 49 Ca 0.32 -0.07 -0.00 0.00 -1.16 0.00 0.00 60.37 59.46 3kc4 h HIS 49 Cb 1.00 -0.27 -0.01 0.00 1.06 0.00 0.00 27.41 29.19 3kc4 h HIS 49 CO 0.86 0.72 0.09 0.45 0.86 0.00 0.00 177.93 180.92 3kc4 h HIS 50 N 0.87 0.21 -0.06 2.45 3.86 -2.01 -1.60 115.15 118.87 3kc4 h HIS 50 Ca 0.20 -0.00 -0.06 0.00 -1.16 0.00 0.00 60.37 59.35 3kc4 h HIS 50 Cb 0.23 -0.07 -0.01 0.00 1.06 0.00 0.00 27.41 28.62 3kc4 h HIS 50 CO 0.02 0.20 -0.22 0.77 0.86 0.00 0.00 177.93 179.56 3kc4 h SER 51 N 0.16 0.10 -0.87 2.45 0.02 -1.84 -2.93 113.55 110.64 3kc4 h SER 51 Ca 0.06 -0.02 -0.02 0.00 -0.84 0.00 0.00 61.79 60.96 3kc4 h SER 51 Cb 0.06 -0.03 -0.04 0.00 0.14 0.00 0.00 62.40 62.53 3kc4 h SER 51 CO -0.01 0.33 0.47 0.03 -1.14 0.00 0.00 176.83 176.52 3kc4 h ARG 52 N 0.10 1.22 -0.76 3.45 3.08 -0.45 -2.71 114.38 118.30 3kc4 h ARG 52 Ca 0.02 -0.14 0.16 0.00 0.07 0.00 0.00 59.98 60.08 3kc4 h ARG 52 Cb 0.46 -0.24 -0.11 0.00 0.08 0.00 0.00 29.97 30.16 3kc4 h ARG 52 CO 0.03 0.90 0.25 -0.09 -1.07 0.00 0.00 179.97 179.99 3kc4 h ARG 53 N 1.23 0.34 0.15 0.04 9.65 -1.10 0.10 114.38 124.78 3kc4 h ARG 53 Ca 0.31 -0.02 -0.00 0.00 -1.10 0.00 0.00 59.98 59.16 3kc4 h ARG 53 Cb 0.03 -0.08 -0.00 0.00 -1.39 0.00 0.00 29.97 28.54 3kc4 h ARG 53 CO -0.05 0.22 -0.09 0.78 2.80 0.00 0.00 179.97 183.63 3kc4 h GLY 54 N 0.35 -0.23 -0.52 2.80 0.00 -1.56 -1.25 103.07 102.66 3kc4 h GLY 54 Ca 0.44 0.10 0.17 0.00 0.00 0.00 0.00 47.33 48.03 3kc4 h GLY 54 CO -0.48 -0.09 -0.12 -2.00 0.00 0.00 0.00 176.54 173.85 3kc4 h LEU 55 N -0.23 -0.60 -0.39 3.11 5.85 -0.93 -1.60 115.31 120.52 3kc4 h LEU 55 Ca -0.01 0.22 -0.00 0.00 0.84 0.00 0.00 57.88 58.93 3kc4 h LEU 55 Cb 0.19 0.44 -0.02 0.00 0.37 0.00 0.00 40.66 41.64 3kc4 h LEU 55 CO 0.02 -0.24 0.23 0.25 -0.34 0.00 0.00 178.44 178.35 3kc4 h LEU 56 N 0.03 0.47 -0.46 2.25 5.85 -0.69 0.47 115.31 123.22 3kc4 h LEU 56 Ca 0.40 -0.06 0.04 0.00 0.84 0.00 0.00 57.88 59.09 3kc4 h LEU 56 Cb 0.65 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.52 3kc4 h LEU 56 CO -0.77 0.40 0.24 -0.09 -0.34 0.00 0.00 178.44 177.88 3kc4 h ARG 57 N 0.51 0.46 -0.46 1.25 2.43 -0.47 0.29 114.38 118.39 3kc4 h ARG 57 Ca 0.14 -0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.25 3kc4 h ARG 57 Cb 0.02 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 29.44 3kc4 h ARG 57 CO -0.03 0.30 0.17 0.52 -1.51 0.00 0.00 179.97 179.43 3kc4 h MET 58 N 0.47 0.69 0.62 0.20 2.86 -1.09 0.01 114.93 118.70 3kc4 h MET 58 Ca 0.20 -0.13 -0.03 0.00 -2.06 0.00 0.00 59.70 57.68 3kc4 h MET 58 Cb 0.10 -0.11 0.01 0.00 0.06 0.00 0.00 31.60 31.66 3kc4 h MET 58 CO -0.14 0.64 -0.30 0.28 1.06 0.00 0.00 176.91 178.45 3kc4 h VAL 59 N 0.60 0.38 -0.36 -2.22 2.07 -0.04 -1.93 116.25 114.75 3kc4 h VAL 59 Ca 0.15 -0.04 0.07 0.00 0.82 0.00 0.00 66.70 67.70 3kc4 h VAL 59 Cb 0.22 0.39 -0.06 0.00 -1.52 0.00 0.00 31.29 30.32 3kc4 h VAL 59 CO -0.01 0.01 -0.05 0.28 0.02 0.00 0.00 177.57 177.82 3kc4 h SER 60 N -0.86 -0.24 -0.76 0.57 0.02 -0.44 -2.81 113.55 109.02 3kc4 h SER 60 Ca -0.09 0.10 0.03 0.00 -0.84 0.00 0.00 61.79 60.99 3kc4 h SER 60 Cb 0.65 0.19 -0.05 0.00 0.14 0.00 0.00 62.40 63.33 3kc4 h SER 60 CO 0.14 -0.08 0.48 1.56 -1.14 0.00 0.00 176.83 177.79 3kc4 h GLN 61 N 0.05 0.90 -1.00 3.45 4.20 -0.76 -2.19 115.11 119.76 3kc4 h GLN 61 Ca 0.17 -0.05 0.08 0.00 0.06 0.00 0.00 58.65 58.91 3kc4 h GLN 61 Cb 0.26 -0.20 -0.07 0.00 0.30 0.00 0.00 27.48 27.76 3kc4 h GLN 61 CO -0.33 0.60 0.64 0.00 -0.67 0.00 0.00 178.83 179.06 3kc4 h ARG 62 N 0.93 1.07 -0.10 1.46 3.08 -1.08 -2.95 114.38 116.80 3kc4 h ARG 62 Ca 0.31 -0.06 -0.02 0.00 0.07 0.00 0.00 59.98 60.28 3kc4 h ARG 62 Cb 0.03 -0.24 -0.00 0.00 0.08 0.00 0.00 29.97 29.84 3kc4 h ARG 62 CO -0.12 0.71 -0.00 0.00 -1.07 0.00 0.00 179.97 179.49 3kc4 h ARG 63 N 1.10 0.17 -0.57 0.04 2.47 -1.43 -2.65 114.38 113.51 3kc4 h ARG 63 Ca 0.45 -0.05 0.12 0.00 -1.26 0.00 0.00 59.98 59.23 3kc4 h ARG 63 Cb 0.28 -0.02 -0.10 0.00 -1.65 0.00 0.00 29.97 28.48 3kc4 h ARG 63 CO -0.20 0.43 -0.04 0.87 0.56 0.00 0.00 179.97 181.59 3kc4 h LYS 64 N -0.11 0.08 0.19 0.04 1.79 -1.55 -1.94 116.57 115.07 3kc4 h LYS 64 Ca 0.03 -0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.48 3kc4 h LYS 64 Cb 0.35 -0.02 0.00 0.00 -1.58 0.00 0.00 32.23 30.99 3kc4 h LYS 64 CO 0.00 0.05 -0.09 -0.07 -1.08 0.00 0.00 179.45 178.26 3kc4 h LEU 65 N 0.08 -0.22 -1.28 2.94 3.38 -1.55 -3.25 115.31 115.42 3kc4 h LEU 65 Ca 0.29 -0.13 0.07 0.00 0.09 0.00 0.00 57.88 58.20 3kc4 h LEU 65 Cb 0.46 0.06 -0.05 0.00 0.09 0.00 0.00 40.66 41.21 3kc4 h LEU 65 CO -0.51 0.00 0.53 -0.07 0.09 0.00 0.00 178.44 178.48 3kc4 h LEU 66 N -0.44 0.76 -0.92 1.67 3.38 -1.00 -1.23 115.31 117.52 3kc4 h LEU 66 Ca -0.03 0.01 -0.05 0.00 0.09 0.00 0.00 57.88 57.90 3kc4 h LEU 66 Cb 0.34 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.91 3kc4 h LEU 66 CO 0.04 0.48 0.19 0.44 0.09 0.00 0.00 178.44 179.68 3kc4 h ASP 67 N 0.86 0.92 0.44 -0.43 3.32 -1.48 -1.88 116.42 118.17 3kc4 h ASP 67 Ca 0.35 -0.16 -0.04 0.00 0.02 0.00 0.00 57.03 57.20 3kc4 h ASP 67 Cb 0.28 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.58 3kc4 h ASP 67 CO -0.13 0.87 -0.18 0.22 -1.72 0.00 0.00 179.24 178.30 3kc4 h TYR 68 N 0.95 0.00 -0.24 4.55 3.20 -1.31 0.19 116.97 124.32 3kc4 h TYR 68 Ca 0.21 0.00 -0.19 0.00 3.14 0.00 0.00 58.73 61.89 3kc4 h TYR 68 Cb 0.29 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.56 3kc4 h TYR 68 CO 0.02 0.18 -0.60 -0.07 -1.64 0.00 0.00 178.16 176.05 3kc4 h LEU 69 N 0.00 0.90 -0.85 2.82 3.38 -1.33 0.28 115.31 120.51 3kc4 h LEU 69 Ca -0.00 -0.51 0.00 0.00 0.09 0.00 0.00 57.88 57.46 3kc4 h LEU 69 Cb 0.45 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.94 3kc4 h LEU 69 CO 0.02 1.29 0.00 0.11 0.09 0.00 0.00 178.44 179.96 3kc4 h LYS 70 N 0.59 0.00 0.20 1.13 1.57 -1.01 -2.04 116.57 117.02 3kc4 h LYS 70 Ca -0.00 0.00 -0.32 0.00 -1.87 0.00 0.00 60.65 58.45 3kc4 h LYS 70 Cb 1.21 0.00 0.02 0.00 0.08 0.00 0.00 32.23 33.54 3kc4 h LYS 70 CO 0.13 0.00 -1.48 0.00 -0.57 0.00 0.00 179.45 177.53 3kc4 h ARG 71 N 0.00 0.43 -4.06 3.15 3.08 -0.01 -3.39 114.38 113.59 3kc4 h ARG 71 Ca 0.00 -0.74 -0.60 0.00 0.07 0.00 0.00 59.98 58.72 3kc4 h ARG 71 Cb 0.61 0.27 -0.39 0.00 0.08 0.00 0.00 29.97 30.55 3kc4 h ARG 71 CO 0.00 1.34 -0.76 0.21 -1.07 0.00 0.00 179.97 179.69 3kc4 s LYS 72 N -2.61 1.20 -0.30 0.04 2.20 0.03 -4.92 119.74 115.37 3kc4 s LYS 72 Ca -0.09 -1.07 -0.11 0.00 -0.36 0.00 0.00 55.97 54.34 3kc4 s LYS 72 Cb 0.05 -2.44 0.01 0.00 -1.51 0.00 0.00 37.83 33.94 3kc4 s LYS 72 CO 0.91 -0.77 0.40 -0.25 -0.36 0.00 0.00 175.35 175.28 3kc4 n ASP 73 N 4.71 -6.25 -0.18 1.43 8.00 -1.19 -4.24 116.55 118.83 3kc4 n ASP 73 Ca -0.06 0.42 -0.03 0.00 0.71 0.00 0.00 54.79 55.83 3kc4 n ASP 73 Cb 0.44 -4.13 0.03 0.00 -0.02 0.00 0.00 41.12 37.44 3kc4 n ASP 73 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 3kc4 h VAL 74 N 1.47 0.32 -0.96 2.53 2.07 -1.56 -1.65 116.25 118.47 3kc4 h VAL 74 Ca 0.00 0.00 0.37 0.00 0.82 0.00 0.00 66.70 67.89 3kc4 h VAL 74 Cb 0.67 0.32 -0.17 0.00 -1.52 0.00 0.00 31.29 30.58 3kc4 h VAL 74 CO 0.14 0.00 0.41 0.00 0.02 0.00 0.00 177.57 178.14 3kc4 n ALA 75 N -3.04 0.88 -0.06 1.67 0.00 -1.26 0.27 120.51 118.97 3kc4 n ALA 75 Ca 0.05 0.99 -0.02 0.00 0.00 0.00 0.00 53.44 54.46 3kc4 n ALA 75 Cb 0.33 -0.93 0.23 0.00 0.00 0.00 0.00 19.45 19.08 3kc4 n ALA 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kc4 h ARG 76 N 0.00 0.66 0.12 0.00 3.08 -1.58 -2.62 114.38 114.05 3kc4 h ARG 76 Ca 0.76 -0.16 -0.01 0.00 0.07 0.00 0.00 59.98 60.65 3kc4 h ARG 76 Cb 1.95 -0.09 0.00 0.00 0.08 0.00 0.00 29.97 31.91 3kc4 h ARG 76 CO -0.77 0.67 -0.06 -0.92 -1.07 0.00 0.00 179.97 177.82 3kc4 h TYR 77 N 0.63 -0.15 -0.90 3.04 3.20 -0.23 -2.93 116.97 119.63 3kc4 h TYR 77 Ca 0.13 -0.00 0.21 0.00 3.14 0.00 0.00 58.73 62.20 3kc4 h TYR 77 Cb 0.37 0.05 -0.12 0.00 1.54 0.00 0.00 36.73 38.58 3kc4 h TYR 77 CO 0.02 0.13 0.43 1.15 -1.64 0.00 0.00 178.16 178.25 3kc4 h THR 78 N -0.43 0.54 -0.06 1.81 2.02 -1.01 -2.33 112.91 113.45 3kc4 h THR 78 Ca -0.02 -0.16 -0.01 0.00 0.77 0.00 0.00 66.41 66.99 3kc4 h THR 78 Cb 0.35 0.02 -0.00 0.00 -1.74 0.00 0.00 68.15 66.78 3kc4 h THR 78 CO 0.03 0.09 0.01 0.03 0.37 0.00 0.00 175.52 176.05 3kc4 h ARG 79 N 0.48 0.10 -0.51 6.66 3.08 -1.29 0.26 114.38 123.16 3kc4 h ARG 79 Ca 0.55 -0.03 0.07 0.00 0.07 0.00 0.00 59.98 60.64 3kc4 h ARG 79 Cb 0.99 -0.01 -0.06 0.00 0.08 0.00 0.00 29.97 30.97 3kc4 h ARG 79 CO -0.48 0.32 0.18 1.25 -1.07 0.00 0.00 179.97 180.17 3kc4 h LEU 80 N -0.14 0.17 0.61 3.04 5.85 -1.34 -1.88 115.31 121.62 3kc4 h LEU 80 Ca 0.02 0.06 -0.03 0.00 0.84 0.00 0.00 57.88 58.77 3kc4 h LEU 80 Cb 0.27 0.05 0.01 0.00 0.37 0.00 0.00 40.66 41.36 3kc4 h LEU 80 CO 0.00 0.12 -0.30 0.40 -0.34 0.00 0.00 178.44 178.33 3kc4 h ILE 81 N 0.35 0.00 -0.96 4.05 1.08 -0.84 -2.57 117.51 118.61 3kc4 h ILE 81 Ca 0.25 0.00 0.26 0.00 -0.39 0.00 0.00 64.86 64.97 3kc4 h ILE 81 Cb 0.27 0.00 -0.06 0.00 -3.07 0.00 0.00 36.82 33.96 3kc4 h ILE 81 CO -0.25 0.00 0.67 1.05 -0.69 0.00 0.00 178.15 178.92 3kc4 h GLU 82 N -0.82 0.17 0.00 2.37 4.11 -0.50 0.97 114.58 120.87 3kc4 h GLU 82 Ca -0.08 -0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.34 3kc4 h GLU 82 Cb 0.63 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.84 3kc4 h GLU 82 CO 0.13 0.11 -0.23 0.54 0.07 0.00 0.00 179.01 179.63 3kc4 n ARG 83 N -4.38 0.24 0.00 1.06 1.74 -0.71 -4.18 116.66 110.42 3kc4 n ARG 83 Ca 0.21 0.14 -0.03 0.00 -0.77 0.00 0.00 57.85 57.40 3kc4 n ARG 83 Cb 0.92 -1.72 -0.01 0.00 -1.02 0.00 0.00 32.46 30.63 3kc4 n ARG 83 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 3kc4 n LEU 84 N -2.11 1.24 0.00 0.55 4.77 -0.16 -5.08 117.00 116.21 3kc4 n LEU 84 Ca 0.05 0.18 0.00 0.00 -0.03 0.00 0.00 56.01 56.21 3kc4 n LEU 84 Cb 0.42 -0.45 0.00 0.00 -2.33 0.00 0.00 43.42 41.07 3kc4 n LEU 84 CO 0.32 -0.58 0.00 0.61 -1.33 0.00 0.00 177.39 176.42 3kc4 n GLY 85 N 2.78 1.26 3.58 -0.72 0.00 0.32 -5.09 105.19 107.31 3kc4 n GLY 85 Ca -0.04 -1.15 -0.14 0.00 0.00 0.00 0.00 46.02 44.69 3kc4 n GLY 85 CO 0.00 0.00 0.00 0.48 0.00 0.00 0.00 173.32 173.80 3kc4 s LEU 86 N 0.00 -0.60 0.00 0.99 2.34 -1.26 -5.03 118.68 115.12 3kc4 s LEU 86 Ca 0.00 0.88 0.00 0.00 0.06 0.00 0.00 54.13 55.07 3kc4 s LEU 86 Cb 0.00 2.29 0.00 0.00 -0.56 0.00 0.00 46.19 47.92 3kc4 s LEU 86 CO 0.00 -0.39 0.00 0.54 -1.06 0.00 0.00 176.35 175.44 3kc4 n ARG 87 N 1.56 0.00 0.00 1.48 3.00 -1.26 -5.04 116.66 116.40 3kc4 n ARG 87 Ca -0.15 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.69 3kc4 n ARG 87 Cb 0.56 0.00 0.00 0.00 0.00 0.00 0.00 32.46 33.02 3kc4 n ARG 87 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.63 175.50