#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 5.60 0.21 4.52 1.11 -1.26 -4.82 116.67 122.04 1k3g s ASP 23 Ca 0.00 0.02 -0.15 0.00 0.18 0.00 0.00 52.55 52.60 1k3g s ASP 23 Cb 0.00 -2.54 0.24 0.00 1.07 0.00 0.00 42.92 41.69 1k3g s ASP 23 CO 0.00 -2.18 1.42 0.00 1.18 0.00 0.00 175.17 175.59 1k3g n ALA 24 N 11.50 -0.08 -0.11 5.23 0.00 -1.26 -0.22 120.51 135.57 1k3g n ALA 24 Ca 0.14 0.92 -0.05 0.00 0.00 0.00 0.00 53.44 54.45 1k3g n ALA 24 Cb 0.51 -0.43 0.01 0.00 0.00 0.00 0.00 19.45 19.55 1k3g n ALA 24 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 1k3g h GLU 25 N 0.00 0.02 -0.60 0.00 4.11 -1.92 0.88 114.58 117.06 1k3g h GLU 25 Ca 0.33 -0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.76 1k3g h GLU 25 Cb 0.56 -0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.77 1k3g h GLU 25 CO -0.91 0.01 0.39 0.00 0.07 0.00 0.00 179.01 178.57 1k3g h ALA 26 N 1.37 0.77 0.33 1.06 0.00 -0.99 0.15 119.26 121.95 1k3g h ALA 26 Ca 0.18 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1k3g h ALA 26 Cb 0.28 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1k3g h ALA 26 CO -0.38 0.21 -0.22 0.28 0.00 0.00 0.00 179.25 179.15 1k3g h VAL 27 N 0.82 0.53 -0.29 0.00 2.07 -0.52 -1.89 116.25 116.97 1k3g h VAL 27 Ca 0.22 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.80 1k3g h VAL 27 Cb -0.07 0.53 -0.06 0.00 -1.52 0.00 0.00 31.29 30.17 1k3g h VAL 27 CO -0.05 0.00 -0.11 0.58 0.02 0.00 0.00 177.57 178.01 1k3g h VAL 28 N -0.54 0.63 0.00 2.57 2.07 -0.46 0.22 116.25 120.73 1k3g h VAL 28 Ca -0.03 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.49 1k3g h VAL 28 Cb 0.46 0.63 0.00 0.00 -1.52 0.00 0.00 31.29 30.86 1k3g h VAL 28 CO 0.02 0.00 0.19 0.00 0.02 0.00 0.00 177.57 177.80 1k3g n GLN 29 N -5.29 0.10 -2.02 1.57 1.13 0.49 -1.36 117.38 112.00 1k3g n GLN 29 Ca -0.00 0.58 0.02 0.00 -1.94 0.00 0.00 57.00 55.65 1k3g n GLN 29 Cb 0.20 -2.02 0.03 0.00 0.11 0.00 0.00 30.24 28.57 1k3g n GLN 29 CO 0.00 0.00 0.00 0.94 -1.44 0.00 0.00 177.06 176.56 1k3g n GLN 30 N -2.07 0.69 0.16 -1.09 7.27 0.31 -4.83 117.38 117.81 1k3g n GLN 30 Ca -0.01 -2.50 0.00 0.00 0.07 0.00 0.00 57.00 54.56 1k3g n GLN 30 Cb 0.21 -0.57 0.00 0.00 2.41 0.00 0.00 30.24 32.29 1k3g n GLN 30 CO 0.00 0.00 0.00 1.63 0.07 0.00 0.00 177.06 178.76 1k3g n LYS 31 N 0.00 0.00 -0.05 3.69 4.01 0.51 -4.97 118.16 121.35 1k3g n LYS 31 Ca 0.04 0.00 -0.13 0.00 -0.51 0.00 0.00 58.31 57.71 1k3g n LYS 31 Cb 0.99 0.00 -0.07 0.00 -0.51 0.00 0.00 35.03 35.44 1k3g n LYS 31 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1k3g h ILE 33 N -0.08 0.27 -1.08 0.00 -0.00 -1.42 0.22 117.51 115.42 1k3g h ILE 33 Ca 0.02 0.00 0.29 0.00 -0.00 0.00 0.00 64.86 65.17 1k3g h ILE 33 Cb 0.64 0.81 -0.09 0.00 -0.00 0.00 0.00 36.82 38.17 1k3g h ILE 33 CO 0.03 0.00 0.70 -1.28 -0.00 0.00 0.00 178.15 177.60 1k3g h SER 34 N 0.00 0.37 0.00 2.16 0.87 -1.75 0.12 113.55 115.32 1k3g h SER 34 Ca 0.06 0.08 0.00 0.00 -1.23 0.00 0.00 61.79 60.70 1k3g h SER 34 Cb 0.50 0.02 0.00 0.00 -0.44 0.00 0.00 62.40 62.48 1k3g h SER 34 CO -0.00 0.05 -1.00 0.00 -0.53 0.00 0.00 176.83 175.35 1k3g n HIS 36 N -2.52 0.00 0.00 0.00 8.25 -0.03 -0.43 115.22 120.48 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 0.50 -0.45 0.00 0.00 1.12 0.00 0.00 29.99 31.16 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 0.31 -0.66 0.55 -1.41 0.00 0.42 -1.02 105.19 103.39 1k3g n GLY 37 Ca 0.05 -1.47 0.42 0.00 0.00 0.00 0.00 46.02 45.02 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 0.74 -0.85 -0.02 0.00 -1.95 0.38 103.07 101.38 1k3g h GLY 38 Ca 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 47.33 47.26 1k3g h GLY 38 CO 0.00 -0.22 -0.50 1.34 0.00 0.00 0.00 176.54 177.16 1k3g n ASP 39 N -4.40 1.85 0.00 0.19 2.03 -1.26 -4.97 116.55 109.99 1k3g n ASP 39 Ca 0.38 -1.42 0.00 0.00 0.52 0.00 0.00 54.79 54.26 1k3g n ASP 39 Cb 1.58 0.53 0.00 0.00 -0.72 0.00 0.00 41.12 42.51 1k3g n ASP 39 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 1k3g n LEU 40 N -0.18 0.33 -0.08 -2.67 4.77 0.12 -4.85 117.00 114.44 1k3g n LEU 40 Ca 0.08 0.00 0.15 0.00 -0.03 0.00 0.00 56.01 56.21 1k3g n LEU 40 Cb 0.43 -1.07 0.80 0.00 -2.33 0.00 0.00 43.42 41.24 1k3g n LEU 40 CO 0.28 -0.31 1.02 0.35 -1.33 0.00 0.00 177.39 177.40 1k3g n THR 41 N -2.58 0.00 0.00 -5.08 -2.24 -1.17 -2.01 114.28 101.21 1k3g n THR 41 Ca 0.00 -0.04 0.00 0.00 -2.27 0.00 0.00 64.05 61.74 1k3g n THR 41 Cb 0.14 -0.30 0.00 0.00 -2.10 0.00 0.00 70.33 68.07 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 1.13 -0.97 1.40 3.38 0.00 -0.19 -4.25 105.19 105.69 1k3g n GLY 42 Ca 0.20 -1.40 0.00 0.00 0.00 0.00 0.00 46.02 44.82 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 -0.03 1.23 0.63 4.61 0.00 -1.19 -4.67 120.51 121.10 1k3g n ALA 43 Ca 0.00 0.00 0.12 0.00 0.00 0.00 0.00 53.44 53.56 1k3g n ALA 43 Cb 0.00 0.00 0.23 0.00 0.00 0.00 0.00 19.45 19.68 1k3g n ALA 43 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1k3g n SER 44 N -2.05 3.04 -3.64 0.00 2.88 0.42 -4.98 113.62 109.29 1k3g n SER 44 Ca 0.00 -1.94 -0.10 0.00 -1.33 0.00 0.00 58.87 55.50 1k3g n SER 44 Cb 0.00 -0.17 -0.03 0.00 -0.75 0.00 0.00 64.21 63.26 1k3g n SER 44 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1k3g s ALA 45 N -1.66 -1.24 0.72 -1.46 0.00 -1.16 -4.94 121.76 112.02 1k3g s ALA 45 Ca 0.36 0.04 -0.12 0.00 0.00 0.00 0.00 51.96 52.24 1k3g s ALA 45 Cb 0.21 0.86 0.03 0.00 0.00 0.00 0.00 23.12 24.22 1k3g s ALA 45 CO 0.31 -0.83 1.10 -1.25 0.00 0.00 0.00 175.76 175.08 1k3g s PRO 46 N -3.83 2.52 0.01 0.00 0.04 -1.26 -4.28 135.00 128.19 1k3g s PRO 46 Ca 0.06 1.24 -0.30 0.00 0.04 0.00 0.00 61.00 62.04 1k3g s PRO 46 Cb -0.02 -1.92 -0.05 0.00 0.04 0.00 0.00 34.50 32.55 1k3g s PRO 46 CO -0.05 -1.45 1.27 0.00 0.04 0.00 0.00 177.00 176.80 1k3g s ALA 47 N -2.69 3.49 -1.59 8.56 0.00 -1.26 -4.34 121.76 123.93 1k3g s ALA 47 Ca 0.63 0.79 0.15 0.00 0.00 0.00 0.00 51.96 53.53 1k3g s ALA 47 Cb -0.18 -3.52 0.05 0.00 0.00 0.00 0.00 23.12 19.47 1k3g s ALA 47 CO 0.50 -0.69 0.88 0.44 0.00 0.00 0.00 175.76 176.89 1k3g n ILE 48 N 4.38 0.00 -0.25 0.00 -5.35 -0.85 -4.65 119.36 112.64 1k3g n ILE 48 Ca 0.11 -0.41 0.04 0.00 -0.27 0.00 0.00 62.75 62.23 1k3g n ILE 48 Cb 0.45 1.23 0.10 0.00 -1.74 0.00 0.00 39.64 39.68 1k3g n ILE 48 CO 0.00 0.00 0.00 -0.90 -1.76 0.00 0.00 176.55 173.89 1k3g n ASP 49 N 0.25 -0.24 -1.49 7.28 5.75 -0.86 -0.42 116.55 126.82 1k3g n ASP 49 Ca 0.07 1.17 -0.01 0.00 -0.01 0.00 0.00 54.79 56.02 1k3g n ASP 49 Cb 0.34 -0.36 0.27 0.00 -1.03 0.00 0.00 41.12 40.35 1k3g n ASP 49 CO 0.00 0.00 0.00 2.29 -0.11 0.00 0.00 177.20 179.38 1k3g n LYS 50 N -5.11 3.14 0.02 0.11 2.85 -1.26 -3.89 118.16 114.02 1k3g n LYS 50 Ca 0.11 -3.04 -0.11 0.00 -1.05 0.00 0.00 58.31 54.22 1k3g n LYS 50 Cb 0.34 -2.03 -0.06 0.00 -0.65 0.00 0.00 35.03 32.64 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 2.10 0.03 0.00 0.58 0.00 -0.96 -1.90 119.26 119.11 1k3g h ALA 51 Ca 0.17 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1k3g h ALA 51 Cb 1.92 0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.75 1k3g h ALA 51 CO 0.51 -0.50 0.00 0.41 0.00 0.00 0.00 179.25 179.67 1k3g n GLY 52 N -1.12 -0.72 0.18 0.00 0.00 -1.18 -0.23 105.19 102.12 1k3g n GLY 52 Ca -0.06 0.12 -0.07 0.00 0.00 0.00 0.00 46.02 46.01 1k3g n GLY 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k3g h ALA 53 N 2.01 0.76 0.00 4.61 0.00 -1.39 -3.40 119.26 121.84 1k3g h ALA 53 Ca 0.00 -0.54 -0.24 0.00 0.00 0.00 0.00 54.91 54.13 1k3g h ALA 53 Cb 0.01 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.68 1k3g h ALA 53 CO 0.00 0.72 -1.71 0.27 0.00 0.00 0.00 179.25 178.53 1k3g n ASN 54 N -3.89 1.33 -4.90 0.00 0.23 -0.03 -5.03 115.26 102.97 1k3g n ASN 54 Ca -0.03 0.23 -0.27 0.00 -0.53 0.00 0.00 54.58 53.98 1k3g n ASN 54 Cb 0.63 -0.54 0.08 0.00 -2.08 0.00 0.00 39.78 37.87 1k3g n ASN 54 CO 0.00 0.00 0.00 -0.31 -0.93 0.00 0.00 177.26 176.02 1k3g s TYR 55 N -2.38 2.87 0.40 -2.53 2.02 0.68 -5.13 117.35 113.29 1k3g s TYR 55 Ca -0.24 0.50 0.07 0.00 -0.37 0.00 0.00 57.07 57.04 1k3g s TYR 55 Cb 0.08 -3.29 -0.08 0.00 -0.40 0.00 0.00 41.96 38.27 1k3g s TYR 55 CO 0.30 -1.54 0.00 -1.12 -1.57 0.00 0.00 175.55 171.63 1k3g s SER 56 N -4.54 3.90 0.22 2.29 0.01 -1.26 -4.26 113.70 110.06 1k3g s SER 56 Ca 0.61 -1.32 -0.12 0.00 1.31 0.00 0.00 55.95 56.43 1k3g s SER 56 Cb -0.11 -0.40 0.28 0.00 0.21 0.00 0.00 66.02 66.00 1k3g s SER 56 CO 0.46 -0.41 1.62 1.05 0.41 0.00 0.00 173.24 176.36 1k3g h GLU 57 N 1.79 0.01 -0.85 12.44 9.09 -1.92 0.82 114.58 135.95 1k3g h GLU 57 Ca -0.44 -0.00 0.03 0.00 0.05 0.00 0.00 59.36 59.00 1k3g h GLU 57 Cb 1.24 -0.00 -0.05 0.00 -1.65 0.00 0.00 28.75 28.29 1k3g h GLU 57 CO 0.78 0.00 0.55 0.93 0.05 0.00 0.00 179.01 181.32 1k3g h GLU 58 N 0.01 1.04 -0.03 1.06 5.08 -1.97 0.24 114.58 120.01 1k3g h GLU 58 Ca 0.34 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 58.62 1k3g h GLU 58 Cb 0.52 -0.23 -0.00 0.00 0.50 0.00 0.00 28.75 29.53 1k3g h GLU 58 CO -0.71 0.69 -0.04 0.93 -1.00 0.00 0.00 179.01 178.88 1k3g h GLU 59 N 1.07 0.09 -0.56 2.33 4.39 -1.33 0.07 114.58 120.64 1k3g h GLU 59 Ca 0.34 -0.05 0.01 0.00 0.34 0.00 0.00 59.36 59.99 1k3g h GLU 59 Cb -0.01 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 28.62 1k3g h GLU 59 CO -0.11 0.59 0.37 0.82 -1.16 0.00 0.00 179.01 179.52 1k3g h ILE 60 N -0.42 1.14 -0.09 3.13 2.04 -0.85 -1.68 117.51 120.79 1k3g h ILE 60 Ca 0.00 -0.26 0.04 0.00 1.00 0.00 0.00 64.86 65.64 1k3g h ILE 60 Cb 0.58 0.33 -0.04 0.00 -0.74 0.00 0.00 36.82 36.95 1k3g h ILE 60 CO 0.01 0.14 -0.18 0.25 0.00 0.00 0.00 178.15 178.37 1k3g h LEU 61 N 0.75 -0.54 -0.42 1.44 5.85 -0.43 0.20 115.31 122.17 1k3g h LEU 61 Ca 0.20 0.09 0.08 0.00 0.84 0.00 0.00 57.88 59.10 1k3g h LEU 61 Cb -0.09 0.24 -0.09 0.00 0.37 0.00 0.00 40.66 41.09 1k3g h LEU 61 CO -0.04 -0.23 -0.30 -0.78 -0.34 0.00 0.00 178.44 176.74 1k3g h ASP 62 N -0.25 -1.02 -0.33 1.25 3.58 -0.37 0.20 116.42 119.49 1k3g h ASP 62 Ca 0.08 0.19 0.04 0.00 0.42 0.00 0.00 57.03 57.76 1k3g h ASP 62 Cb 0.36 0.49 -0.04 0.00 1.72 0.00 0.00 39.33 41.87 1k3g h ASP 62 CO -0.23 -0.30 0.11 0.40 -2.88 0.00 0.00 179.24 176.34 1k3g h ILE 63 N -0.22 0.91 -0.78 2.25 2.04 -0.87 0.52 117.51 121.35 1k3g h ILE 63 Ca 0.19 -0.09 0.10 0.00 1.00 0.00 0.00 64.86 66.06 1k3g h ILE 63 Cb 0.52 0.63 -0.07 0.00 -0.74 0.00 0.00 36.82 37.16 1k3g h ILE 63 CO -0.55 0.05 0.43 0.40 0.00 0.00 0.00 178.15 178.48 1k3g h ILE 64 N 0.25 0.87 -0.31 -0.67 2.04 0.43 0.17 117.51 120.29 1k3g h ILE 64 Ca 0.15 -0.24 -0.17 0.00 1.00 0.00 0.00 64.86 65.59 1k3g h ILE 64 Cb 0.12 0.10 -0.00 0.00 -0.74 0.00 0.00 36.82 36.30 1k3g h ILE 64 CO -0.15 0.13 -0.48 -0.07 0.00 0.00 0.00 178.15 177.58 1k3g h LEU 65 N 0.71 0.96 -2.96 1.44 3.38 0.69 -0.65 115.31 118.87 1k3g h LEU 65 Ca 0.38 -0.51 -0.02 0.00 0.09 0.00 0.00 57.88 57.82 1k3g h LEU 65 Cb 0.38 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 40.81 1k3g h LEU 65 CO -0.26 1.28 -0.46 -0.46 0.09 0.00 0.00 178.44 178.63 1k3g n ASN 66 N -4.06 1.68 0.00 -0.43 0.23 0.04 -1.44 115.26 111.29 1k3g n ASN 66 Ca -0.04 -3.42 0.00 0.00 -0.53 0.00 0.00 54.58 50.59 1k3g n ASN 66 Cb 0.59 -0.47 0.00 0.00 -2.08 0.00 0.00 39.78 37.82 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 -0.94 1.34 0.00 4.83 0.00 0.04 -4.45 105.19 106.00 1k3g n GLY 67 Ca 0.16 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 11.58 0.00 0.00 1.61 7.27 -0.50 -4.56 117.38 132.78 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 -0.21 2.71 0.19 1.69 0.00 -1.26 0.04 105.19 108.35 1k3g n GLY 69 Ca 0.00 0.21 0.14 0.00 0.00 0.00 0.00 46.02 46.37 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 -5.36 -0.02 0.00 -2.01 -3.44 103.07 92.24 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 1.01 -0.29 0.00 0.00 0.00 176.54 177.26 1k3g s MET 71 N -3.45 4.13 -0.19 4.80 0.00 0.11 -4.98 119.30 119.72 1k3g s MET 71 Ca 0.03 1.84 -0.29 0.00 0.00 0.00 0.00 55.69 57.28 1k3g s MET 71 Cb 0.09 -3.89 -0.00 0.00 0.00 0.00 0.00 34.83 31.03 1k3g s MET 71 CO 0.47 -0.86 1.12 -1.25 0.00 0.00 0.00 175.02 174.50 1k3g s PRO 72 N 3.91 4.26 0.39 4.11 0.04 -1.26 -1.41 135.00 145.03 1k3g s PRO 72 Ca 0.64 1.48 -0.28 0.00 0.04 0.00 0.00 61.00 62.89 1k3g s PRO 72 Cb -0.26 -3.67 -0.10 0.00 0.04 0.00 0.00 34.50 30.50 1k3g s PRO 72 CO 0.23 -0.63 1.45 0.20 0.04 0.00 0.00 177.00 178.29 1k3g s GLY 73 N 1.47 2.94 -0.01 0.56 0.00 -1.26 -3.55 107.32 107.48 1k3g s GLY 73 Ca 0.48 1.51 -0.00 0.00 0.00 0.00 0.00 44.72 46.72 1k3g s GLY 73 CO 0.10 2.18 0.00 0.61 0.00 0.00 0.00 173.10 176.00 1k3g n GLY 74 N 0.52 0.67 0.17 0.20 0.00 -0.25 -4.69 105.19 101.81 1k3g n GLY 74 Ca 0.02 -0.77 -0.12 0.00 0.00 0.00 0.00 46.02 45.15 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 -0.01 0.69 -2.84 -0.61 2.04 -1.60 -3.41 117.51 111.77 1k3g h ILE 75 Ca -0.00 0.00 -0.60 0.00 1.00 0.00 0.00 64.86 65.25 1k3g h ILE 75 Cb 1.00 0.69 -0.11 0.00 -0.74 0.00 0.00 36.82 37.66 1k3g h ILE 75 CO 0.00 0.00 -0.67 0.00 0.00 0.00 0.00 178.15 177.49 1k3g s ALA 76 N -6.14 3.16 0.05 1.87 0.00 -1.26 -5.09 121.76 114.35 1k3g s ALA 76 Ca -0.14 -1.40 -0.04 0.00 0.00 0.00 0.00 51.96 50.37 1k3g s ALA 76 Cb 0.08 -0.94 -0.02 0.00 0.00 0.00 0.00 23.12 22.23 1k3g s ALA 76 CO 0.66 0.46 0.06 0.15 0.00 0.00 0.00 175.76 177.09 1k3g s LYS 77 N -2.98 0.64 3.78 0.00 1.02 -1.26 -4.58 119.74 116.35 1k3g s LYS 77 Ca 0.27 -0.99 0.00 0.00 0.02 0.00 0.00 55.97 55.28 1k3g s LYS 77 Cb -0.09 0.24 0.00 0.00 -0.52 0.00 0.00 37.83 37.46 1k3g s LYS 77 CO 0.18 -0.15 0.00 0.41 -0.92 0.00 0.00 175.35 174.87 1k3g n GLY 78 N 0.36 0.85 0.41 -3.33 0.00 -1.26 -3.32 105.19 98.90 1k3g n GLY 78 Ca -0.16 -0.68 0.21 0.00 0.00 0.00 0.00 46.02 45.39 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 -0.88 2.27 -0.40 4.61 0.00 -1.99 0.35 119.26 123.21 1k3g h ALA 79 Ca 0.00 0.03 0.08 0.00 0.00 0.00 0.00 54.91 55.02 1k3g h ALA 79 Cb 0.00 -0.00 -0.08 0.00 0.00 0.00 0.00 17.79 17.71 1k3g h ALA 79 CO 0.00 -0.60 -0.15 1.49 0.00 0.00 0.00 179.25 179.98 1k3g h GLU 80 N 0.38 -0.07 -0.00 0.00 4.81 -1.90 0.15 114.58 117.95 1k3g h GLU 80 Ca 0.52 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.74 1k3g h GLU 80 Cb 1.35 0.02 0.00 0.00 0.63 0.00 0.00 28.75 30.74 1k3g h GLU 80 CO -0.20 -0.05 -0.04 0.00 -0.73 0.00 0.00 179.01 177.99 1k3g h ALA 81 N 1.27 0.01 -0.37 2.92 0.00 -0.46 -3.08 119.26 119.54 1k3g h ALA 81 Ca 0.20 -0.41 0.06 0.00 0.00 0.00 0.00 54.91 54.76 1k3g h ALA 81 Cb 0.37 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.11 1k3g h ALA 81 CO -0.45 -0.07 0.05 0.93 0.00 0.00 0.00 179.25 179.71 1k3g h GLU 82 N -0.74 0.17 -0.03 0.00 5.08 -0.95 0.69 114.58 118.79 1k3g h GLU 82 Ca -0.01 -0.01 0.01 0.00 -1.00 0.00 0.00 59.36 58.36 1k3g h GLU 82 Cb 0.83 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 30.02 1k3g h GLU 82 CO 0.01 0.11 -0.05 0.00 -1.00 0.00 0.00 179.01 178.07 1k3g h ALA 83 N 1.29 -0.03 0.31 3.43 0.00 -0.83 -0.16 119.26 123.27 1k3g h ALA 83 Ca 0.18 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1k3g h ALA 83 Cb 0.22 0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 1k3g h ALA 83 CO -0.25 -0.54 -0.48 0.28 0.00 0.00 0.00 179.25 178.25 1k3g h VAL 84 N -0.08 0.06 -0.76 0.00 2.07 -1.27 0.11 116.25 116.37 1k3g h VAL 84 Ca 0.03 0.00 0.11 0.00 0.82 0.00 0.00 66.70 67.66 1k3g h VAL 84 Cb 0.13 0.06 -0.12 0.00 -1.52 0.00 0.00 31.29 29.83 1k3g h VAL 84 CO -0.08 0.00 -0.44 0.00 0.02 0.00 0.00 177.57 177.07 1k3g h ALA 85 N -0.59 -0.22 -0.25 1.67 0.00 -0.76 0.19 119.26 119.29 1k3g h ALA 85 Ca -0.03 0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1k3g h ALA 85 Cb 0.79 1.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.61 1k3g h ALA 85 CO -0.16 -0.79 0.12 0.00 0.00 0.00 0.00 179.25 178.42 1k3g h ALA 86 N 0.83 0.33 -0.06 0.00 0.00 -0.61 0.27 119.26 120.02 1k3g h ALA 86 Ca 0.22 -0.10 0.01 0.00 0.00 0.00 0.00 54.91 55.05 1k3g h ALA 86 Cb 0.55 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1k3g h ALA 86 CO -0.81 -0.10 -0.01 2.35 0.00 0.00 0.00 179.25 180.68 1k3g h TRP 87 N 0.27 -0.01 -0.24 0.00 7.01 -0.38 -1.80 115.95 120.80 1k3g h TRP 87 Ca 0.09 0.00 -0.04 0.00 2.11 0.00 0.00 58.89 61.06 1k3g h TRP 87 Cb 0.14 0.02 -0.01 0.00 -2.10 0.00 0.00 29.16 27.20 1k3g h TRP 87 CO -0.02 -0.01 -0.01 -0.07 -2.79 0.00 0.00 178.44 175.54 1k3g h LEU 88 N 0.01 0.32 -1.39 0.65 3.38 -0.46 0.38 115.31 118.21 1k3g h LEU 88 Ca 0.03 -0.05 0.10 0.00 0.09 0.00 0.00 57.88 58.05 1k3g h LEU 88 Cb 0.04 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 40.65 1k3g h LEU 88 CO -0.05 0.39 0.51 0.00 0.09 0.00 0.00 178.44 179.37 1k3g h ALA 89 N 1.66 1.81 -0.28 1.53 0.00 0.28 0.29 119.26 124.54 1k3g h ALA 89 Ca 0.08 -0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.86 1k3g h ALA 89 Cb 0.25 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1k3g h ALA 89 CO 0.01 0.02 -0.33 1.49 0.00 0.00 0.00 179.25 180.44 1k3g h GLU 90 N 0.68 0.60 -6.64 0.00 4.81 -0.15 -3.43 114.58 110.46 1k3g h GLU 90 Ca 0.36 -0.27 -0.52 0.00 -0.13 0.00 0.00 59.36 58.80 1k3g h GLU 90 Cb 0.49 -0.01 0.01 0.00 0.63 0.00 0.00 28.75 29.87 1k3g h GLU 90 CO -0.14 0.85 0.52 0.15 -0.73 0.00 0.00 179.01 179.67 1k3g s LYS 91 N -4.39 4.53 0.00 1.92 1.02 0.08 -4.98 119.74 117.92 1k3g s LYS 91 Ca -0.08 1.79 0.00 0.00 0.02 0.00 0.00 55.97 57.70 1k3g s LYS 91 Cb 0.13 -3.27 0.00 0.00 -0.52 0.00 0.00 37.83 34.17 1k3g s LYS 91 CO 0.82 -0.04 0.15 1.63 -0.92 0.00 0.00 175.35 176.99