#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k3g s ASP 23 N 0.00 4.33 0.23 4.52 1.11 -1.26 -5.00 116.67 120.60 1k3g s ASP 23 Ca 0.00 -2.17 -0.15 0.00 0.18 0.00 0.00 52.55 50.41 1k3g s ASP 23 Cb 0.00 -1.31 0.28 0.00 1.07 0.00 0.00 42.92 42.95 1k3g s ASP 23 CO 0.00 -0.36 1.56 0.00 1.18 0.00 0.00 175.17 177.56 1k3g h ALA 24 N 7.50 0.27 -0.33 5.23 0.00 -1.89 0.18 119.26 130.21 1k3g h ALA 24 Ca -0.07 0.29 0.04 0.00 0.00 0.00 0.00 54.91 55.16 1k3g h ALA 24 Cb 0.99 0.88 -0.04 0.00 0.00 0.00 0.00 17.79 19.62 1k3g h ALA 24 CO 0.52 -0.56 0.12 0.93 0.00 0.00 0.00 179.25 180.26 1k3g h GLU 25 N -0.03 0.25 -0.52 0.00 5.08 -1.94 0.14 114.58 117.56 1k3g h GLU 25 Ca 0.36 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.71 1k3g h GLU 25 Cb 0.62 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.78 1k3g h GLU 25 CO -0.93 0.17 0.34 0.00 -1.00 0.00 0.00 179.01 177.59 1k3g h ALA 26 N 1.21 0.66 0.62 3.43 0.00 -1.15 0.15 119.26 124.19 1k3g h ALA 26 Ca 0.15 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.00 1k3g h ALA 26 Cb 0.12 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.70 1k3g h ALA 26 CO -0.15 0.11 -0.37 0.28 0.00 0.00 0.00 179.25 179.11 1k3g h VAL 27 N 0.70 0.24 -0.49 0.00 2.07 -0.57 -2.53 116.25 115.67 1k3g h VAL 27 Ca 0.19 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.80 1k3g h VAL 27 Cb -0.08 0.24 -0.08 0.00 -1.52 0.00 0.00 31.29 29.86 1k3g h VAL 27 CO -0.04 0.00 0.02 0.58 0.02 0.00 0.00 177.57 178.15 1k3g h VAL 28 N -0.94 0.64 -0.40 2.57 2.07 -0.69 0.13 116.25 119.63 1k3g h VAL 28 Ca -0.08 -0.05 0.12 0.00 0.82 0.00 0.00 66.70 67.51 1k3g h VAL 28 Cb 0.76 0.49 -0.02 0.00 -1.52 0.00 0.00 31.29 31.00 1k3g h VAL 28 CO 0.09 0.03 0.54 1.56 0.02 0.00 0.00 177.57 179.80 1k3g h GLN 29 N 0.14 0.00 -1.63 1.57 1.08 -0.54 0.10 115.11 115.83 1k3g h GLN 29 Ca 0.25 0.00 -0.45 0.00 -1.45 0.00 0.00 58.65 57.00 1k3g h GLN 29 Cb 0.37 0.00 -0.40 0.00 -0.05 0.00 0.00 27.48 27.39 1k3g h GLN 29 CO -0.39 0.00 -1.13 1.04 -0.95 0.00 0.00 178.83 177.40 1k3g n GLN 30 N -3.46 1.34 0.00 1.46 6.02 0.33 -4.72 117.38 118.35 1k3g n GLN 30 Ca 0.07 -3.51 0.00 0.00 -0.01 0.00 0.00 57.00 53.56 1k3g n GLN 30 Cb 0.70 -1.61 0.00 0.00 1.02 0.00 0.00 30.24 30.35 1k3g n GLN 30 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 1k3g n LYS 31 N 0.07 0.00 -0.13 -1.09 5.02 -0.46 -4.94 118.16 116.63 1k3g n LYS 31 Ca 0.20 0.00 -0.29 0.00 -2.02 0.00 0.00 58.31 56.21 1k3g n LYS 31 Cb 0.70 0.00 -0.10 0.00 -0.02 0.00 0.00 35.03 35.61 1k3g n LYS 31 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1k3g h ILE 33 N -1.00 0.53 -1.03 0.00 -0.00 -1.41 -0.29 117.51 114.31 1k3g h ILE 33 Ca -0.65 0.00 0.40 0.00 -0.00 0.00 0.00 64.86 64.61 1k3g h ILE 33 Cb 1.56 0.90 -0.15 0.00 -0.00 0.00 0.00 36.82 39.14 1k3g h ILE 33 CO -0.39 0.00 0.60 -1.20 -0.00 0.00 0.00 178.15 177.16 1k3g n SER 34 N -3.88 0.27 0.00 2.16 7.64 -1.26 -0.39 113.62 118.16 1k3g n SER 34 Ca -0.00 1.40 0.00 0.00 1.01 0.00 0.00 58.87 61.28 1k3g n SER 34 Cb 0.23 -0.69 0.00 0.00 -1.01 0.00 0.00 64.21 62.74 1k3g n SER 34 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1k3g n HIS 36 N -2.47 0.00 0.00 0.00 8.25 -0.26 -0.27 115.22 120.48 1k3g n HIS 36 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 1k3g n HIS 36 Cb 0.48 -0.40 0.00 0.00 1.12 0.00 0.00 29.99 31.20 1k3g n HIS 36 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1k3g n GLY 37 N 0.46 -1.40 0.50 -1.41 0.00 0.48 -1.11 105.19 102.71 1k3g n GLY 37 Ca 0.07 -1.42 0.38 0.00 0.00 0.00 0.00 46.02 45.05 1k3g n GLY 37 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1k3g h GLY 38 N 0.00 1.08 -0.68 -0.02 0.00 -1.95 -0.01 103.07 101.50 1k3g h GLY 38 Ca 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 47.33 47.23 1k3g h GLY 38 CO 0.00 -0.32 -0.56 1.22 0.00 0.00 0.00 176.54 176.87 1k3g n ASP 39 N -4.57 1.73 -0.26 0.19 9.92 -1.26 -4.96 116.55 117.34 1k3g n ASP 39 Ca 0.37 -1.35 -0.03 0.00 -0.53 0.00 0.00 54.79 53.25 1k3g n ASP 39 Cb 1.48 0.55 -0.01 0.00 -0.64 0.00 0.00 41.12 42.49 1k3g n ASP 39 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 1k3g n LEU 40 N -0.38 0.12 -0.39 0.64 4.77 -0.02 -4.84 117.00 116.91 1k3g n LEU 40 Ca 0.08 0.08 0.14 0.00 -0.03 0.00 0.00 56.01 56.29 1k3g n LEU 40 Cb 0.43 -1.63 0.51 0.00 -2.33 0.00 0.00 43.42 40.41 1k3g n LEU 40 CO 0.31 -0.55 0.83 0.35 -1.33 0.00 0.00 177.39 177.00 1k3g n THR 41 N -2.53 0.00 0.00 -5.08 -2.24 -1.18 -1.57 114.28 101.68 1k3g n THR 41 Ca -0.03 -0.20 0.00 0.00 -2.27 0.00 0.00 64.05 61.54 1k3g n THR 41 Cb 0.30 0.41 0.00 0.00 -2.10 0.00 0.00 70.33 68.93 1k3g n THR 41 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1k3g n GLY 42 N 1.21 -1.63 0.34 3.38 0.00 -0.27 -4.28 105.19 103.94 1k3g n GLY 42 Ca 0.17 -1.12 0.00 0.00 0.00 0.00 0.00 46.02 45.08 1k3g n GLY 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k3g n ALA 43 N 0.63 2.19 0.96 4.61 0.00 -1.16 -4.80 120.51 122.93 1k3g n ALA 43 Ca 0.00 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.55 1k3g n ALA 43 Cb 0.00 0.00 0.32 0.00 0.00 0.00 0.00 19.45 19.77 1k3g n ALA 43 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1k3g n SER 44 N -1.29 2.29 -3.69 0.00 7.64 0.63 -4.95 113.62 114.25 1k3g n SER 44 Ca 0.00 -1.80 -0.10 0.00 1.01 0.00 0.00 58.87 57.98 1k3g n SER 44 Cb 0.00 -0.13 -0.05 0.00 -1.01 0.00 0.00 64.21 63.02 1k3g n SER 44 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1k3g s ALA 45 N -1.73 -0.84 0.73 -0.43 0.00 -1.08 -4.93 121.76 113.48 1k3g s ALA 45 Ca 0.34 -0.18 -0.11 0.00 0.00 0.00 0.00 51.96 52.02 1k3g s ALA 45 Cb 0.19 0.75 0.03 0.00 0.00 0.00 0.00 23.12 24.10 1k3g s ALA 45 CO 0.29 -0.69 1.08 -1.25 0.00 0.00 0.00 175.76 175.19 1k3g s PRO 46 N -3.84 2.56 -0.22 0.00 0.04 -1.26 -4.21 135.00 128.07 1k3g s PRO 46 Ca 0.06 1.11 -0.29 0.00 0.04 0.00 0.00 61.00 61.91 1k3g s PRO 46 Cb 0.01 -1.94 -0.01 0.00 0.04 0.00 0.00 34.50 32.61 1k3g s PRO 46 CO -0.08 -1.41 1.33 0.00 0.04 0.00 0.00 177.00 176.88 1k3g s ALA 47 N -2.91 3.50 -2.75 8.56 0.00 -1.26 -4.40 121.76 122.49 1k3g s ALA 47 Ca 0.60 0.32 0.25 0.00 0.00 0.00 0.00 51.96 53.14 1k3g s ALA 47 Cb -0.16 -3.71 0.54 0.00 0.00 0.00 0.00 23.12 19.78 1k3g s ALA 47 CO 0.54 -1.51 1.46 0.44 0.00 0.00 0.00 175.76 176.69 1k3g n ILE 48 N 5.84 0.04 -0.39 0.00 -5.35 -0.70 -4.37 119.36 114.43 1k3g n ILE 48 Ca 0.15 -0.42 0.31 0.00 -0.27 0.00 0.00 62.75 62.52 1k3g n ILE 48 Cb 0.46 1.06 0.60 0.00 -1.74 0.00 0.00 39.64 40.01 1k3g n ILE 48 CO 0.00 0.00 0.00 -0.78 -1.76 0.00 0.00 176.55 174.01 1k3g h ASP 49 N 3.74 0.31 -0.32 7.28 3.58 -1.61 0.11 116.42 129.51 1k3g h ASP 49 Ca 0.00 0.10 -0.14 0.00 0.42 0.00 0.00 57.03 57.41 1k3g h ASP 49 Cb 0.80 0.07 -0.09 0.00 1.72 0.00 0.00 39.33 41.83 1k3g h ASP 49 CO 0.00 -0.06 -0.07 2.29 -2.88 0.00 0.00 179.24 178.52 1k3g n LYS 50 N -4.63 1.98 -0.23 0.28 2.85 -1.26 -4.05 118.16 113.10 1k3g n LYS 50 Ca 0.32 -3.12 -0.04 0.00 -1.05 0.00 0.00 58.31 54.42 1k3g n LYS 50 Cb 1.19 -1.81 0.07 0.00 -0.65 0.00 0.00 35.03 33.83 1k3g n LYS 50 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1k3g h ALA 51 N 1.09 0.84 -0.60 0.58 0.00 -0.89 -2.15 119.26 118.13 1k3g h ALA 51 Ca 0.18 -0.02 0.17 0.00 0.00 0.00 0.00 54.91 55.24 1k3g h ALA 51 Cb 1.60 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 19.16 1k3g h ALA 51 CO 0.35 0.16 0.44 0.78 0.00 0.00 0.00 179.25 180.97 1k3g h GLY 52 N 0.79 0.00 1.76 0.00 0.00 -1.17 0.23 103.07 104.67 1k3g h GLY 52 Ca 0.26 0.00 -0.16 0.00 0.00 0.00 0.00 47.33 47.43 1k3g h GLY 52 CO -0.11 0.00 -0.68 0.00 0.00 0.00 0.00 176.54 175.75 1k3g h ALA 53 N 1.67 0.74 0.10 3.60 0.00 -1.52 -3.34 119.26 120.52 1k3g h ALA 53 Ca 0.28 -0.59 -0.24 0.00 0.00 0.00 0.00 54.91 54.36 1k3g h ALA 53 Cb 1.17 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.87 1k3g h ALA 53 CO -0.00 0.78 -1.22 -0.91 0.00 0.00 0.00 179.25 177.89 1k3g h ASN 54 N 0.17 0.32 -3.60 0.00 2.35 -0.63 -3.48 115.58 110.71 1k3g h ASN 54 Ca -0.02 -0.84 -0.31 0.00 -0.55 0.00 0.00 56.30 54.58 1k3g h ASN 54 Cb 1.23 -0.10 -0.32 0.00 0.05 0.00 0.00 38.32 39.17 1k3g h ASN 54 CO 0.11 1.53 -0.74 -0.31 -1.65 0.00 0.00 177.43 176.37 1k3g s TYR 55 N -2.44 0.22 0.94 1.19 2.02 0.39 -5.11 117.35 114.56 1k3g s TYR 55 Ca -0.20 0.01 -0.12 0.00 -0.37 0.00 0.00 57.07 56.39 1k3g s TYR 55 Cb 0.04 -0.28 0.15 0.00 -0.40 0.00 0.00 41.96 41.47 1k3g s TYR 55 CO 0.75 -0.08 1.13 -1.12 -1.57 0.00 0.00 175.55 174.65 1k3g s SER 56 N 0.67 3.25 0.23 2.29 0.01 -1.26 -3.89 113.70 115.00 1k3g s SER 56 Ca -0.06 1.01 -0.09 0.00 1.31 0.00 0.00 55.95 58.12 1k3g s SER 56 Cb -0.09 -1.61 0.37 0.00 0.21 0.00 0.00 66.02 64.90 1k3g s SER 56 CO -0.01 -2.72 1.64 1.05 0.41 0.00 0.00 173.24 173.61 1k3g h GLU 57 N -1.61 0.09 -0.85 12.44 9.09 -1.92 0.18 114.58 132.00 1k3g h GLU 57 Ca -0.52 -0.01 0.04 0.00 0.05 0.00 0.00 59.36 58.93 1k3g h GLU 57 Cb 1.33 -0.02 -0.05 0.00 -1.65 0.00 0.00 28.75 28.36 1k3g h GLU 57 CO 0.61 0.06 0.54 0.93 0.05 0.00 0.00 179.01 181.20 1k3g h GLU 58 N 0.09 0.99 -0.18 1.06 5.08 -1.92 0.18 114.58 119.88 1k3g h GLU 58 Ca 0.38 -0.06 -0.17 0.00 -1.00 0.00 0.00 59.36 58.51 1k3g h GLU 58 Cb 0.64 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.67 1k3g h GLU 58 CO -0.63 0.66 -0.54 0.93 -1.00 0.00 0.00 179.01 178.43 1k3g h GLU 59 N 1.02 0.68 -0.29 2.33 4.39 -1.10 -0.86 114.58 120.75 1k3g h GLU 59 Ca 0.35 -0.49 -0.01 0.00 0.34 0.00 0.00 59.36 59.55 1k3g h GLU 59 Cb 0.07 0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 28.79 1k3g h GLU 59 CO -0.14 1.11 0.15 0.82 -1.16 0.00 0.00 179.01 179.80 1k3g h ILE 60 N 0.37 1.14 -0.41 3.13 2.04 -0.61 -2.33 117.51 120.83 1k3g h ILE 60 Ca -0.02 -0.37 0.07 0.00 1.00 0.00 0.00 64.86 65.55 1k3g h ILE 60 Cb 1.16 0.85 -0.06 0.00 -0.74 0.00 0.00 36.82 38.02 1k3g h ILE 60 CO 0.11 0.14 0.04 0.25 0.00 0.00 0.00 178.15 178.69 1k3g h LEU 61 N 0.35 -0.09 -0.31 1.44 5.85 -0.50 0.35 115.31 122.40 1k3g h LEU 61 Ca 0.10 0.09 0.06 0.00 0.84 0.00 0.00 57.88 58.97 1k3g h LEU 61 Cb 0.08 0.14 -0.08 0.00 0.37 0.00 0.00 40.66 41.17 1k3g h LEU 61 CO -0.02 -0.01 -0.39 -0.78 -0.34 0.00 0.00 178.44 176.91 1k3g h ASP 62 N 0.15 -1.26 -0.51 1.25 3.58 -0.88 0.18 116.42 118.93 1k3g h ASP 62 Ca 0.20 0.19 0.06 0.00 0.42 0.00 0.00 57.03 57.91 1k3g h ASP 62 Cb 0.28 0.55 -0.05 0.00 1.72 0.00 0.00 39.33 41.82 1k3g h ASP 62 CO -0.31 -0.37 0.21 0.40 -2.88 0.00 0.00 179.24 176.29 1k3g h ILE 63 N -0.35 0.87 -0.63 2.25 2.04 -0.80 0.19 117.51 121.08 1k3g h ILE 63 Ca 0.13 -0.14 0.07 0.00 1.00 0.00 0.00 64.86 65.92 1k3g h ILE 63 Cb 0.58 0.43 -0.06 0.00 -0.74 0.00 0.00 36.82 37.02 1k3g h ILE 63 CO -0.50 0.07 0.31 0.40 0.00 0.00 0.00 178.15 178.43 1k3g h ILE 64 N 0.41 0.90 -0.35 -0.67 2.04 0.03 0.12 117.51 119.99 1k3g h ILE 64 Ca 0.24 -0.19 -0.11 0.00 1.00 0.00 0.00 64.86 65.79 1k3g h ILE 64 Cb 0.23 0.28 -0.01 0.00 -0.74 0.00 0.00 36.82 36.57 1k3g h ILE 64 CO -0.22 0.10 -0.24 -0.07 0.00 0.00 0.00 178.15 177.72 1k3g h LEU 65 N 0.57 0.71 -2.84 1.44 3.38 0.10 0.73 115.31 119.40 1k3g h LEU 65 Ca 0.29 -0.26 -0.05 0.00 0.09 0.00 0.00 57.88 57.96 1k3g h LEU 65 Cb 0.25 -0.19 -0.11 0.00 0.09 0.00 0.00 40.66 40.70 1k3g h LEU 65 CO -0.22 0.93 -0.55 -0.46 0.09 0.00 0.00 178.44 178.23 1k3g n ASN 66 N -4.11 1.37 0.00 -0.43 0.23 -0.12 -1.98 115.26 110.22 1k3g n ASN 66 Ca -0.00 -2.90 0.00 0.00 -0.53 0.00 0.00 54.58 51.15 1k3g n ASN 66 Cb 0.43 -0.39 0.00 0.00 -2.08 0.00 0.00 39.78 37.74 1k3g n ASN 66 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1k3g n GLY 67 N -0.55 0.97 0.00 4.83 0.00 0.41 -4.41 105.19 106.44 1k3g n GLY 67 Ca 0.12 -0.33 0.00 0.00 0.00 0.00 0.00 46.02 45.81 1k3g n GLY 67 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1k3g n GLN 68 N 8.80 0.00 0.00 1.61 7.27 -0.22 -4.60 117.38 130.24 1k3g n GLN 68 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 1k3g n GLN 68 Cb 0.00 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.65 1k3g n GLN 68 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1k3g n GLY 69 N -0.08 2.59 0.26 1.69 0.00 -1.26 0.02 105.19 108.41 1k3g n GLY 69 Ca 0.00 0.31 0.17 0.00 0.00 0.00 0.00 46.02 46.50 1k3g n GLY 69 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1k3g h GLY 70 N 0.00 0.00 -5.29 -0.02 0.00 -2.01 -3.44 103.07 92.31 1k3g h GLY 70 Ca 0.00 0.00 -0.56 0.00 0.00 0.00 0.00 47.33 46.77 1k3g h GLY 70 CO 0.00 0.00 0.96 -0.29 0.00 0.00 0.00 176.54 177.21 1k3g s MET 71 N -3.61 4.17 -0.12 4.80 0.00 0.10 -4.99 119.30 119.64 1k3g s MET 71 Ca 0.02 1.73 -0.29 0.00 0.00 0.00 0.00 55.69 57.14 1k3g s MET 71 Cb 0.09 -3.83 -0.01 0.00 0.00 0.00 0.00 34.83 31.07 1k3g s MET 71 CO 0.54 -0.80 1.00 -1.25 0.00 0.00 0.00 175.02 174.51 1k3g s PRO 72 N 3.73 4.40 0.42 4.11 0.04 -1.26 -1.05 135.00 145.39 1k3g s PRO 72 Ca 0.59 1.37 -0.26 0.00 0.04 0.00 0.00 61.00 62.75 1k3g s PRO 72 Cb -0.24 -3.55 -0.09 0.00 0.04 0.00 0.00 34.50 30.66 1k3g s PRO 72 CO 0.19 -0.35 1.36 0.20 0.04 0.00 0.00 177.00 178.44 1k3g s GLY 73 N 1.11 2.92 -0.15 0.56 0.00 -1.26 -3.59 107.32 106.91 1k3g s GLY 73 Ca 0.47 1.35 -0.00 0.00 0.00 0.00 0.00 44.72 46.54 1k3g s GLY 73 CO 0.16 1.95 0.03 0.61 0.00 0.00 0.00 173.10 175.84 1k3g n GLY 74 N 0.62 0.42 0.27 0.20 0.00 0.25 -4.70 105.19 102.25 1k3g n GLY 74 Ca 0.04 -0.76 -0.08 0.00 0.00 0.00 0.00 46.02 45.22 1k3g n GLY 74 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1k3g h ILE 75 N -0.06 0.40 -2.19 -0.61 2.04 -1.63 -3.40 117.51 112.06 1k3g h ILE 75 Ca -0.05 0.00 -0.50 0.00 1.00 0.00 0.00 64.86 65.31 1k3g h ILE 75 Cb 1.03 0.40 -0.05 0.00 -0.74 0.00 0.00 36.82 37.46 1k3g h ILE 75 CO 0.05 0.00 -0.52 0.00 0.00 0.00 0.00 178.15 177.68 1k3g s ALA 76 N -6.09 3.61 0.20 1.87 0.00 -1.26 -5.05 121.76 115.04 1k3g s ALA 76 Ca -0.15 -1.41 -0.05 0.00 0.00 0.00 0.00 51.96 50.35 1k3g s ALA 76 Cb 0.12 -1.33 -0.03 0.00 0.00 0.00 0.00 23.12 21.89 1k3g s ALA 76 CO 0.68 0.25 0.23 0.15 0.00 0.00 0.00 175.76 177.07 1k3g s LYS 77 N -3.85 1.25 2.31 0.00 1.02 -1.26 -4.70 119.74 114.51 1k3g s LYS 77 Ca 0.33 -1.44 0.00 0.00 0.02 0.00 0.00 55.97 54.88 1k3g s LYS 77 Cb -0.08 0.33 0.00 0.00 -0.52 0.00 0.00 37.83 37.56 1k3g s LYS 77 CO 0.25 -0.44 0.00 0.41 -0.92 0.00 0.00 175.35 174.65 1k3g n GLY 78 N -0.27 -0.36 0.39 -3.33 0.00 -1.26 -3.62 105.19 96.75 1k3g n GLY 78 Ca -0.01 -1.03 0.21 0.00 0.00 0.00 0.00 46.02 45.19 1k3g n GLY 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k3g h ALA 79 N -0.71 2.49 -0.23 4.61 0.00 -2.00 0.21 119.26 123.62 1k3g h ALA 79 Ca 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 54.91 54.91 1k3g h ALA 79 Cb 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 1k3g h ALA 79 CO 0.00 -0.69 -0.14 0.93 0.00 0.00 0.00 179.25 179.36 1k3g h GLU 80 N 0.00 -0.00 -0.63 0.00 5.08 -1.98 0.16 114.58 117.21 1k3g h GLU 80 Ca 0.26 0.00 0.02 0.00 -1.00 0.00 0.00 59.36 58.64 1k3g h GLU 80 Cb 1.07 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.28 1k3g h GLU 80 CO -0.00 -0.00 0.40 0.00 -1.00 0.00 0.00 179.01 178.40 1k3g h ALA 81 N -0.66 0.82 0.30 3.43 0.00 -0.65 -0.80 119.26 121.69 1k3g h ALA 81 Ca 0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 1k3g h ALA 81 Cb 0.10 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.67 1k3g h ALA 81 CO -0.22 0.17 -0.18 0.93 0.00 0.00 0.00 179.25 179.95 1k3g h GLU 82 N 0.79 -0.44 -0.17 0.00 5.08 -1.28 0.60 114.58 119.16 1k3g h GLU 82 Ca 0.25 0.03 0.02 0.00 -1.00 0.00 0.00 59.36 58.66 1k3g h GLU 82 Cb -0.02 0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.31 1k3g h GLU 82 CO -0.09 -0.29 0.04 0.00 -1.00 0.00 0.00 179.01 177.67 1k3g h ALA 83 N 0.23 0.17 0.04 3.43 0.00 -0.45 0.02 119.26 122.71 1k3g h ALA 83 Ca -0.03 0.03 0.03 0.00 0.00 0.00 0.00 54.91 54.94 1k3g h ALA 83 Cb 0.38 0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.15 1k3g h ALA 83 CO 0.03 -0.40 -0.38 0.28 0.00 0.00 0.00 179.25 178.79 1k3g h VAL 84 N 0.11 0.22 -0.45 0.00 2.07 -0.98 0.22 116.25 117.44 1k3g h VAL 84 Ca 0.08 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.69 1k3g h VAL 84 Cb 0.07 0.22 -0.09 0.00 -1.52 0.00 0.00 31.29 29.96 1k3g h VAL 84 CO -0.10 0.00 -0.19 0.00 0.02 0.00 0.00 177.57 177.30 1k3g h ALA 85 N 0.05 0.17 0.00 1.67 0.00 -0.54 0.12 119.26 120.73 1k3g h ALA 85 Ca 0.05 0.16 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1k3g h ALA 85 Cb 0.62 0.48 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 1k3g h ALA 85 CO -0.27 -0.53 -0.02 0.00 0.00 0.00 0.00 179.25 178.42 1k3g h ALA 86 N 1.26 -0.02 -0.52 0.00 0.00 -0.59 0.26 119.26 119.64 1k3g h ALA 86 Ca 0.22 0.00 0.03 0.00 0.00 0.00 0.00 54.91 55.16 1k3g h ALA 86 Cb 0.43 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.22 1k3g h ALA 86 CO -0.52 -0.52 0.29 2.35 0.00 0.00 0.00 179.25 180.86 1k3g h TRP 87 N -0.04 0.55 -0.54 0.00 7.01 -0.59 -0.78 115.95 121.56 1k3g h TRP 87 Ca 0.01 0.02 -0.03 0.00 2.11 0.00 0.00 58.89 60.99 1k3g h TRP 87 Cb 0.06 -0.17 -0.03 0.00 -2.10 0.00 0.00 29.16 26.92 1k3g h TRP 87 CO -0.10 0.30 0.19 -0.07 -2.79 0.00 0.00 178.44 175.97 1k3g h LEU 88 N 0.58 0.72 -1.09 0.65 -0.00 -0.41 -1.30 115.31 114.46 1k3g h LEU 88 Ca 0.21 -0.10 0.01 0.00 -0.00 0.00 0.00 57.88 58.01 1k3g h LEU 88 Cb 0.06 -0.19 -0.05 0.00 -0.00 0.00 0.00 40.66 40.49 1k3g h LEU 88 CO -0.11 0.66 0.62 0.00 -0.00 0.00 0.00 178.44 179.61 1k3g h ALA 89 N 1.44 1.35 -0.90 1.53 0.00 0.55 -1.48 119.26 121.74 1k3g h ALA 89 Ca 0.18 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.05 1k3g h ALA 89 Cb 0.19 -0.37 -0.05 0.00 0.00 0.00 0.00 17.79 17.56 1k3g h ALA 89 CO -0.01 0.59 0.60 1.49 0.00 0.00 0.00 179.25 181.92 1k3g h GLU 90 N 1.24 1.17 -6.29 0.00 4.81 -0.08 -3.40 114.58 112.05 1k3g h GLU 90 Ca 0.35 -0.07 -0.54 0.00 -0.13 0.00 0.00 59.36 58.97 1k3g h GLU 90 Cb -0.11 -0.26 -0.05 0.00 0.63 0.00 0.00 28.75 28.95 1k3g h GLU 90 CO -0.08 0.78 1.18 0.15 -0.73 0.00 0.00 179.01 180.30 1k3g s LYS 91 N -6.12 3.14 0.00 1.92 1.02 -0.58 -5.00 119.74 114.12 1k3g s LYS 91 Ca -0.13 0.56 0.00 0.00 0.02 0.00 0.00 55.97 56.42 1k3g s LYS 91 Cb 0.17 -4.20 0.00 0.00 -0.52 0.00 0.00 37.83 33.28 1k3g s LYS 91 CO 0.80 -2.13 0.00 0.36 -0.92 0.00 0.00 175.35 173.46