#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 6.77 -0.06 4.52 1.11 -1.26 -4.89 116.67 122.86 1k3g s ASP 23 Ca 0.00 2.13 -0.04 0.00 0.18 0.00 0.00 52.55 54.82 1k3g s ASP 23 Cb 0.00 -2.60 -0.01 0.00 1.07 0.00 0.00 42.92 41.38 1k3g s ASP 23 CO 0.00 -0.48 -0.08 0.00 1.18 0.00 0.00 175.17 175.79 1k3g h ALA 24 N 2.70 0.00 -0.74 5.23 0.00 -1.93 -3.33 119.26 121.18 1k3g h ALA 24 Ca -0.48 -0.34 0.17 0.00 0.00 0.00 0.00 54.91 54.26 1k3g h ALA 24 Cb 1.22 0.21 -0.12 0.00 0.00 0.00 0.00 17.79 19.10 1k3g h ALA 24 CO 0.63 0.21 0.06 1.05 0.00 0.00 0.00 179.25 181.21 1k3g h GLU 25 N -0.46 0.15 -0.77 0.00 4.11 -1.95 0.89 114.58 116.54 1k3g h GLU 25 Ca 0.00 -0.01 0.07 0.00 0.07 0.00 0.00 59.36 59.49 1k3g h GLU 25 Cb 0.21 -0.03 -0.06 0.00 0.50 0.00 0.00 28.75 29.37 1k3g h GLU 25 CO 0.00 0.10 0.45 0.00 0.07 0.00 0.00 179.01 179.63 1k3g h ALA 26 N 1.67 1.06 0.33 1.06 0.00 -1.99 0.13 119.26 121.52 1k3g h ALA 26 Ca 0.41 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.32 1k3g h ALA 26 Cb 0.73 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1k3g h ALA 26 CO -0.61 0.15 -0.16 0.28 0.00 0.00 0.00 179.25 178.91 1k3g h VAL 27 N 0.82 0.69 -0.52 0.00 2.07 -1.02 -2.87 116.25 115.43 1k3g h VAL 27 Ca 0.35 -0.40 0.10 0.00 0.82 0.00 0.00 66.70 67.57 1k3g h VAL 27 Cb 0.21 0.90 -0.10 0.00 -1.52 0.00 0.00 31.29 30.77 1k3g h VAL 27 CO -0.19 0.08 -0.21 0.58 0.02 0.00 0.00 177.57 177.86 1k3g h VAL 28 N -0.66 0.35 -0.64 2.57 2.07 -0.59 0.14 116.25 119.48 1k3g h VAL 28 Ca -0.04 0.00 0.19 0.00 0.82 0.00 0.00 66.70 67.66 1k3g h VAL 28 Cb 0.47 0.35 -0.03 0.00 -1.52 0.00 0.00 31.29 30.57 1k3g h VAL 28 CO 0.07 0.00 0.61 1.56 0.02 0.00 0.00 177.57 179.84 1k3g h GLN 29 N -0.08 0.00 -1.42 1.57 1.08 -0.69 0.54 115.11 116.10 1k3g h GLN 29 Ca 0.24 0.00 -0.43 0.00 -1.45 0.00 0.00 58.65 57.01 1k3g h GLN 29 Cb 0.46 0.00 -0.40 0.00 -0.05 0.00 0.00 27.48 27.49 1k3g h GLN 29 CO -0.58 0.00 -1.11 1.04 -0.95 0.00 0.00 178.83 177.23 1k3g n GLN 30 N -3.79 1.47 0.00 1.46 6.02 0.35 -4.72 117.38 118.16 1k3g n GLN 30 Ca 0.13 -3.52 0.00 0.00 -0.01 0.00 0.00 57.00 53.60 1k3g n GLN 30 Cb 0.85 -1.55 0.00 0.00 1.02 0.00 0.00 30.24 30.56 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 -0.02 0.00 -0.13 -1.09 5.02 -0.44 -4.95 118.16 116.56 1k3g n LYS 31 Ca 0.18 0.00 -0.26 0.00 -2.02 0.00 0.00 58.31 56.22 1k3g n LYS 31 Cb 0.73 0.00 -0.09 0.00 -0.02 0.00 0.00 35.03 35.65 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 0.65 -0.90 0.00 -0.00 -1.48 -0.40 117.51 114.38 1k3g h ILE 33 Ca -0.55 0.00 0.36 0.00 -0.00 0.00 0.00 64.86 64.68 1k3g h ILE 33 Cb 1.46 0.82 -0.15 0.00 -0.00 0.00 0.00 36.82 38.96 1k3g h ILE 33 CO -0.33 0.00 0.51 -1.20 -0.00 0.00 0.00 178.15 177.13 1k3g n SER 34 N -4.13 0.28 -0.01 2.16 7.64 -1.26 -0.17 113.62 118.11 1k3g n SER 34 Ca 0.04 1.37 -0.02 0.00 1.01 0.00 0.00 58.87 61.27 1k3g n SER 34 Cb 0.40 -0.67 -0.01 0.00 -1.01 0.00 0.00 64.21 62.92 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 -2.52 0.00 0.00 0.00 8.25 -0.28 -0.23 115.22 120.44 1k3g n HIS 36 Ca -0.05 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.41 1k3g n HIS 36 Cb 0.55 -0.32 0.00 0.00 1.12 0.00 0.00 29.99 31.34 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 0.93 -1.63 0.34 -1.41 0.00 0.76 -0.58 105.19 103.59 1k3g n GLY 37 Ca 0.11 -1.43 0.30 0.00 0.00 0.00 0.00 46.02 45.00 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 2.10 -1.82 -0.02 0.00 -1.95 0.48 103.07 101.86 1k3g h GLY 38 Ca 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 47.33 47.15 1k3g h GLY 38 CO 0.00 -0.65 -0.04 1.22 0.00 0.00 0.00 176.54 177.06 1k3g n ASP 39 N -5.12 2.89 -0.93 0.19 9.92 -1.26 -4.94 116.55 117.29 1k3g n ASP 39 Ca 0.36 -1.95 -0.12 0.00 -0.53 0.00 0.00 54.79 52.55 1k3g n ASP 39 Cb 1.20 0.04 -0.05 0.00 -0.64 0.00 0.00 41.12 41.67 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 1.21 -0.77 -0.05 0.64 4.32 0.16 -4.75 117.00 117.76 1k3g n LEU 40 Ca 0.14 0.30 0.15 0.00 -0.02 0.00 0.00 56.01 56.57 1k3g n LEU 40 Cb 0.58 -2.11 0.69 0.00 -1.62 0.00 0.00 43.42 40.97 1k3g n LEU 40 CO 0.16 -0.75 0.95 0.35 -1.22 0.00 0.00 177.39 176.88 1k3g n THR 41 N -2.53 0.00 0.00 -5.08 -2.24 -1.09 -0.90 114.28 102.43 1k3g n THR 41 Ca -0.12 -0.03 0.00 0.00 -2.27 0.00 0.00 64.05 61.63 1k3g n THR 41 Cb 0.46 -0.31 0.00 0.00 -2.10 0.00 0.00 70.33 68.37 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 1.28 -0.43 0.65 3.38 0.00 0.25 -4.21 105.19 106.11 1k3g n GLY 42 Ca 0.14 -1.48 0.00 0.00 0.00 0.00 0.00 46.02 44.68 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 0.22 0.44 0.98 4.61 0.00 -1.17 -4.57 120.51 121.02 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 0.29 0.00 0.00 0.00 0.00 19.45 19.74 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 -1.48 2.49 -3.57 0.00 2.88 0.67 -4.95 113.62 109.65 1k3g n SER 44 Ca 0.00 -1.82 -0.11 0.00 -1.33 0.00 0.00 58.87 55.61 1k3g n SER 44 Cb 0.00 -0.09 -0.03 0.00 -0.75 0.00 0.00 64.21 63.34 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 -1.82 -1.27 0.91 -1.46 0.00 -1.09 -4.95 121.76 112.08 1k3g s ALA 45 Ca 0.34 0.15 -0.11 0.00 0.00 0.00 0.00 51.96 52.34 1k3g s ALA 45 Cb 0.20 0.83 0.14 0.00 0.00 0.00 0.00 23.12 24.30 1k3g s ALA 45 CO 0.30 -0.77 1.09 -1.25 0.00 0.00 0.00 175.76 175.14 1k3g s PRO 46 N -3.80 1.10 -0.26 0.00 0.04 -1.26 -4.26 135.00 126.56 1k3g s PRO 46 Ca 0.04 0.91 -0.29 0.00 0.04 0.00 0.00 61.00 61.70 1k3g s PRO 46 Cb -0.01 -1.78 -0.00 0.00 0.04 0.00 0.00 34.50 32.75 1k3g s PRO 46 CO -0.09 -2.38 1.30 0.00 0.04 0.00 0.00 177.00 175.87 1k3g s ALA 47 N -2.86 3.44 -2.81 8.56 0.00 -1.26 -4.20 121.76 122.62 1k3g s ALA 47 Ca 0.64 0.21 0.24 0.00 0.00 0.00 0.00 51.96 53.05 1k3g s ALA 47 Cb -0.19 -3.73 0.38 0.00 0.00 0.00 0.00 23.12 19.57 1k3g s ALA 47 CO 0.58 -1.61 1.37 0.44 0.00 0.00 0.00 175.76 176.53 1k3g n ILE 48 N 5.99 0.09 -0.39 0.00 -5.35 -0.59 -4.49 119.36 114.62 1k3g n ILE 48 Ca 0.15 -0.50 0.32 0.00 -0.27 0.00 0.00 62.75 62.45 1k3g n ILE 48 Cb 0.46 1.22 0.59 0.00 -1.74 0.00 0.00 39.64 40.18 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 4.23 0.33 -0.36 7.28 3.58 -1.31 0.19 116.42 130.36 1k3g h ASP 49 Ca 0.00 0.16 -0.09 0.00 0.42 0.00 0.00 57.03 57.51 1k3g h ASP 49 Cb 0.91 0.13 -0.06 0.00 1.72 0.00 0.00 39.33 42.03 1k3g h ASP 49 CO 0.00 -0.18 0.03 2.29 -2.88 0.00 0.00 179.24 178.50 1k3g n LYS 50 N -4.83 2.66 -0.25 0.28 0.00 -1.26 -3.88 118.16 110.88 1k3g n LYS 50 Ca 0.35 -2.98 -0.03 0.00 -0.00 0.00 0.00 58.31 55.65 1k3g n LYS 50 Cb 1.26 -1.89 0.09 0.00 -0.00 0.00 0.00 35.03 34.49 1k3g n LYS 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1k3g h ALA 51 N 1.62 0.92 -0.86 0.58 0.00 -0.76 -2.43 119.26 118.33 1k3g h ALA 51 Ca 0.12 -0.01 0.25 0.00 0.00 0.00 0.00 54.91 55.26 1k3g h ALA 51 Cb 1.65 -0.20 -0.04 0.00 0.00 0.00 0.00 17.79 19.21 1k3g h ALA 51 CO 0.36 0.17 0.62 0.78 0.00 0.00 0.00 179.25 181.18 1k3g h GLY 52 N 0.82 0.03 0.75 0.00 0.00 -1.49 0.23 103.07 103.41 1k3g h GLY 52 Ca 0.29 -0.01 -0.35 0.00 0.00 0.00 0.00 47.33 47.27 1k3g h GLY 52 CO -0.13 -0.00 -1.80 0.00 0.00 0.00 0.00 176.54 174.61 1k3g h ALA 53 N 1.57 0.26 -0.70 3.60 0.00 -1.66 -3.38 119.26 118.95 1k3g h ALA 53 Ca 0.41 -1.23 -0.03 0.00 0.00 0.00 0.00 54.91 54.07 1k3g h ALA 53 Cb 1.63 0.55 -0.03 0.00 0.00 0.00 0.00 17.79 19.95 1k3g h ALA 53 CO -0.01 1.10 0.33 -0.91 0.00 0.00 0.00 179.25 179.76 1k3g h ASN 54 N 0.03 0.92 -4.08 0.00 2.35 -0.61 -3.44 115.58 110.75 1k3g h ASN 54 Ca -0.37 -0.14 -0.21 0.00 -0.55 0.00 0.00 56.30 55.03 1k3g h ASN 54 Cb 2.03 -0.24 -0.26 0.00 0.05 0.00 0.00 38.32 39.90 1k3g h ASN 54 CO 0.13 0.80 -0.70 -0.31 -1.65 0.00 0.00 177.43 175.70 1k3g s TYR 55 N -5.69 0.06 0.88 1.19 2.02 0.64 -5.10 117.35 111.35 1k3g s TYR 55 Ca -0.13 -0.11 -0.12 0.00 -0.37 0.00 0.00 57.07 56.34 1k3g s TYR 55 Cb 0.14 -0.05 0.16 0.00 -0.40 0.00 0.00 41.96 41.82 1k3g s TYR 55 CO 0.80 -0.06 1.21 -1.12 -1.57 0.00 0.00 175.55 174.82 1k3g s SER 56 N -0.39 3.63 0.17 2.29 0.01 -1.26 -4.06 113.70 114.09 1k3g s SER 56 Ca -0.04 0.18 -0.14 0.00 1.31 0.00 0.00 55.95 57.26 1k3g s SER 56 Cb -0.03 -0.39 0.10 0.00 0.21 0.00 0.00 66.02 65.92 1k3g s SER 56 CO -0.00 -2.39 1.80 -0.33 0.41 0.00 0.00 173.24 172.73 1k3g h GLU 57 N -1.27 0.51 -0.79 12.44 3.07 -1.90 -0.58 114.58 126.06 1k3g h GLU 57 Ca -0.43 -0.03 -0.02 0.00 -0.50 0.00 0.00 59.36 58.38 1k3g h GLU 57 Cb 1.26 -0.12 -0.04 0.00 -0.84 0.00 0.00 28.75 29.01 1k3g h GLU 57 CO 0.43 0.34 0.41 1.49 -1.40 0.00 0.00 179.01 180.28 1k3g h GLU 58 N 0.53 1.11 -0.14 2.33 4.81 -1.95 0.15 114.58 121.42 1k3g h GLU 58 Ca 0.20 -0.14 -0.07 0.00 -0.13 0.00 0.00 59.36 59.23 1k3g h GLU 58 Cb 0.07 -0.21 -0.00 0.00 0.63 0.00 0.00 28.75 29.24 1k3g h GLU 58 CO -0.12 0.83 -0.17 0.93 -0.73 0.00 0.00 179.01 179.75 1k3g h GLU 59 N 1.11 0.36 -0.31 1.92 3.07 -1.68 0.81 114.58 119.85 1k3g h GLU 59 Ca 0.28 -0.20 -0.02 0.00 -0.50 0.00 0.00 59.36 58.92 1k3g h GLU 59 Cb 0.06 0.01 -0.01 0.00 -0.84 0.00 0.00 28.75 27.97 1k3g h GLU 59 CO -0.04 0.77 0.13 0.82 -1.40 0.00 0.00 179.01 179.29 1k3g h ILE 60 N -0.03 1.17 -0.17 3.13 2.04 -0.87 0.14 117.51 122.93 1k3g h ILE 60 Ca 0.02 -0.52 0.05 0.00 1.00 0.00 0.00 64.86 65.41 1k3g h ILE 60 Cb 0.72 0.94 -0.06 0.00 -0.74 0.00 0.00 36.82 37.67 1k3g h ILE 60 CO 0.04 0.18 -0.28 0.25 0.00 0.00 0.00 178.15 178.35 1k3g h LEU 61 N 0.36 -0.87 -0.34 1.44 5.85 -0.61 0.19 115.31 121.35 1k3g h LEU 61 Ca 0.11 0.14 0.07 0.00 0.84 0.00 0.00 57.88 59.04 1k3g h LEU 61 Cb 0.16 0.38 -0.08 0.00 0.37 0.00 0.00 40.66 41.50 1k3g h LEU 61 CO -0.01 -0.32 -0.22 -0.78 -0.34 0.00 0.00 178.44 176.77 1k3g h ASP 62 N -0.33 -0.73 0.18 1.25 3.58 -0.55 0.20 116.42 120.03 1k3g h ASP 62 Ca 0.11 0.15 -0.02 0.00 0.42 0.00 0.00 57.03 57.69 1k3g h ASP 62 Cb 0.50 0.37 -0.00 0.00 1.72 0.00 0.00 39.33 41.92 1k3g h ASP 62 CO -0.35 -0.25 -0.07 0.40 -2.88 0.00 0.00 179.24 176.08 1k3g h ILE 63 N -0.18 0.63 -0.01 2.25 2.04 -0.05 -0.33 117.51 121.86 1k3g h ILE 63 Ca 0.17 -0.31 -0.01 0.00 1.00 0.00 0.00 64.86 65.70 1k3g h ILE 63 Cb 0.44 1.19 0.00 0.00 -0.74 0.00 0.00 36.82 37.72 1k3g h ILE 63 CO -0.44 0.07 -0.05 0.40 0.00 0.00 0.00 178.15 178.13 1k3g h ILE 64 N 0.00 1.51 -0.35 -0.67 2.04 0.96 -2.88 117.51 118.12 1k3g h ILE 64 Ca -0.00 -1.58 -0.03 0.00 1.00 0.00 0.00 64.86 64.24 1k3g h ILE 64 Cb 0.19 2.55 -0.02 0.00 -0.74 0.00 0.00 36.82 38.80 1k3g h ILE 64 CO 0.01 0.42 0.07 -0.07 0.00 0.00 0.00 178.15 178.58 1k3g h LEU 65 N -0.59 0.48 -3.00 1.44 3.38 0.91 0.18 115.31 118.12 1k3g h LEU 65 Ca -0.00 -0.07 -0.13 0.00 0.09 0.00 0.00 57.88 57.77 1k3g h LEU 65 Cb 0.71 -0.12 -0.28 0.00 0.09 0.00 0.00 40.66 41.05 1k3g h LEU 65 CO 0.01 0.50 -0.89 -0.46 0.09 0.00 0.00 178.44 177.69 1k3g n ASN 66 N -4.33 1.19 0.00 -0.43 0.23 -0.37 -2.27 115.26 109.28 1k3g n ASN 66 Ca 0.02 -2.52 0.00 0.00 -0.53 0.00 0.00 54.58 51.54 1k3g n ASN 66 Cb 0.19 -0.36 0.00 0.00 -2.08 0.00 0.00 39.78 37.53 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 0.05 1.08 0.00 4.83 0.00 -1.09 -4.71 105.19 105.35 1k3g n GLY 67 Ca 0.10 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 12.23 0.00 0.00 1.61 7.27 -0.44 -4.53 117.38 133.52 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 -0.65 2.64 0.26 1.69 0.00 -1.26 0.12 105.19 107.99 1k3g n GLY 69 Ca 0.00 0.27 0.16 0.00 0.00 0.00 0.00 46.02 46.45 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 -5.20 -0.02 0.00 -2.01 -3.43 103.07 92.40 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 0.97 -0.29 0.00 0.00 0.00 176.54 177.22 1k3g s MET 71 N -3.58 4.21 0.04 4.80 0.00 0.12 -4.94 119.30 119.95 1k3g s MET 71 Ca 0.02 1.85 -0.26 0.00 0.00 0.00 0.00 55.69 57.29 1k3g s MET 71 Cb 0.09 -3.85 -0.17 0.00 0.00 0.00 0.00 34.83 30.90 1k3g s MET 71 CO 0.54 -0.76 1.49 -1.00 0.00 0.00 0.00 175.02 175.29 1k3g h PRO 72 N 8.70 -0.36 0.00 4.11 0.13 -1.85 -1.16 132.00 141.58 1k3g h PRO 72 Ca -0.31 0.02 0.00 0.00 -0.87 0.00 0.00 66.00 64.84 1k3g h PRO 72 Cb 1.13 0.08 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1k3g h PRO 72 CO 0.97 -0.12 0.00 0.41 -0.23 0.00 0.00 178.00 179.02 1k3g n GLY 73 N -0.78 3.04 2.44 1.56 0.00 -1.26 -4.28 105.19 105.90 1k3g n GLY 73 Ca -0.10 -1.79 -0.14 0.00 0.00 0.00 0.00 46.02 44.00 1k3g n GLY 73 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k3g n GLY 74 N -0.16 1.43 0.20 -0.02 0.00 0.61 -4.68 105.19 102.58 1k3g n GLY 74 Ca 0.00 -0.32 -0.03 0.00 0.00 0.00 0.00 46.02 45.67 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 0.00 0.51 -2.80 -0.61 2.04 -1.87 -3.38 117.51 111.40 1k3g h ILE 75 Ca -0.28 -0.00 -0.60 0.00 1.00 0.00 0.00 64.86 64.98 1k3g h ILE 75 Cb 0.93 0.50 -0.11 0.00 -0.74 0.00 0.00 36.82 37.40 1k3g h ILE 75 CO 0.41 0.00 -0.66 0.00 0.00 0.00 0.00 178.15 177.90 1k3g s ALA 76 N -6.22 3.17 0.07 1.87 0.00 -1.26 -5.04 121.76 114.35 1k3g s ALA 76 Ca -0.14 -1.42 -0.08 0.00 0.00 0.00 0.00 51.96 50.32 1k3g s ALA 76 Cb 0.16 -0.94 -0.00 0.00 0.00 0.00 0.00 23.12 22.34 1k3g s ALA 76 CO 0.72 0.45 0.17 0.15 0.00 0.00 0.00 175.76 177.25 1k3g s LYS 77 N -3.03 0.76 3.42 0.00 1.02 -1.26 -4.40 119.74 116.23 1k3g s LYS 77 Ca 0.28 -0.85 0.00 0.00 0.02 0.00 0.00 55.97 55.41 1k3g s LYS 77 Cb -0.09 0.31 0.00 0.00 -0.52 0.00 0.00 37.83 37.53 1k3g s LYS 77 CO 0.18 -0.22 0.00 0.41 -0.92 0.00 0.00 175.35 174.80 1k3g n GLY 78 N 0.26 1.13 0.43 -3.33 0.00 -1.26 -2.68 105.19 99.75 1k3g n GLY 78 Ca -0.17 -0.58 0.24 0.00 0.00 0.00 0.00 46.02 45.51 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 -0.82 2.51 -0.57 4.61 0.00 -1.99 0.41 119.26 123.40 1k3g h ALA 79 Ca 0.00 0.00 0.11 0.00 0.00 0.00 0.00 54.91 55.02 1k3g h ALA 79 Cb 0.00 0.02 -0.08 0.00 0.00 0.00 0.00 17.79 17.73 1k3g h ALA 79 CO 0.00 -0.79 0.08 1.49 0.00 0.00 0.00 179.25 180.03 1k3g h GLU 80 N 0.22 0.20 0.00 0.00 4.81 -1.88 0.81 114.58 118.75 1k3g h GLU 80 Ca 0.47 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.66 1k3g h GLU 80 Cb 1.46 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 30.80 1k3g h GLU 80 CO -0.11 0.14 -0.08 0.00 -0.73 0.00 0.00 179.01 178.22 1k3g h ALA 81 N 1.47 0.01 -0.32 2.92 0.00 -0.27 -3.25 119.26 119.81 1k3g h ALA 81 Ca 0.29 -0.42 0.03 0.00 0.00 0.00 0.00 54.91 54.82 1k3g h ALA 81 Cb 0.44 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 1k3g h ALA 81 CO -0.41 -0.04 0.12 0.93 0.00 0.00 0.00 179.25 179.85 1k3g h GLU 82 N -0.70 0.25 -0.22 0.00 5.08 -0.67 0.13 114.58 118.44 1k3g h GLU 82 Ca -0.01 -0.02 0.03 0.00 -1.00 0.00 0.00 59.36 58.37 1k3g h GLU 82 Cb 0.87 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 30.03 1k3g h GLU 82 CO 0.02 0.17 0.03 0.00 -1.00 0.00 0.00 179.01 178.22 1k3g h ALA 83 N 1.20 0.21 0.12 3.43 0.00 -1.01 0.49 119.26 123.70 1k3g h ALA 83 Ca 0.14 0.05 0.01 0.00 0.00 0.00 0.00 54.91 55.11 1k3g h ALA 83 Cb 0.11 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 1k3g h ALA 83 CO -0.14 -0.40 -0.15 0.28 0.00 0.00 0.00 179.25 178.83 1k3g h VAL 84 N 0.11 0.65 -0.04 0.00 2.07 -1.42 0.14 116.25 117.76 1k3g h VAL 84 Ca 0.10 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.66 1k3g h VAL 84 Cb 0.11 0.65 -0.06 0.00 -1.52 0.00 0.00 31.29 30.47 1k3g h VAL 84 CO -0.15 0.00 -0.35 0.00 0.02 0.00 0.00 177.57 177.10 1k3g h ALA 85 N 0.52 -0.50 -0.96 1.67 0.00 -0.52 0.18 119.26 119.66 1k3g h ALA 85 Ca 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 54.91 54.93 1k3g h ALA 85 Cb 0.32 0.63 -0.05 0.00 0.00 0.00 0.00 17.79 18.69 1k3g h ALA 85 CO -0.07 -0.86 0.64 0.00 0.00 0.00 0.00 179.25 178.96 1k3g h ALA 86 N 0.22 1.23 0.19 0.00 0.00 -0.71 0.22 119.26 120.42 1k3g h ALA 86 Ca 0.07 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 1k3g h ALA 86 Cb 0.58 -0.38 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1k3g h ALA 86 CO -0.31 0.59 -0.09 2.35 0.00 0.00 0.00 179.25 181.79 1k3g h TRP 87 N 1.28 -0.24 -0.04 0.00 7.01 -0.39 -2.67 115.95 120.90 1k3g h TRP 87 Ca 0.36 -0.01 0.01 0.00 2.11 0.00 0.00 58.89 61.36 1k3g h TRP 87 Cb -0.12 0.08 -0.00 0.00 -2.10 0.00 0.00 29.16 27.02 1k3g h TRP 87 CO -0.00 0.01 0.03 -0.07 -2.79 0.00 0.00 178.44 175.62 1k3g h LEU 88 N -0.48 0.00 -1.47 0.65 3.38 -0.23 0.24 115.31 117.40 1k3g h LEU 88 Ca -0.03 0.00 0.14 0.00 0.09 0.00 0.00 57.88 58.08 1k3g h LEU 88 Cb 0.37 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 41.06 1k3g h LEU 88 CO 0.04 0.00 0.52 0.00 0.09 0.00 0.00 178.44 179.10 1k3g h ALA 89 N 1.97 1.99 -0.29 1.53 0.00 -0.23 -0.13 119.26 124.09 1k3g h ALA 89 Ca 0.02 0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.78 1k3g h ALA 89 Cb 0.08 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 1k3g h ALA 89 CO -0.00 -0.19 -0.42 1.05 0.00 0.00 0.00 179.25 179.69 1k3g h GLU 90 N 0.53 0.80 -6.36 0.00 4.11 -0.42 -3.43 114.58 109.82 1k3g h GLU 90 Ca 0.39 -0.47 -0.55 0.00 0.07 0.00 0.00 59.36 58.80 1k3g h GLU 90 Cb 0.75 0.04 -0.05 0.00 0.50 0.00 0.00 28.75 29.99 1k3g h GLU 90 CO -0.14 1.10 1.15 0.15 0.07 0.00 0.00 179.01 181.34 1k3g s LYS 91 N -4.23 3.27 0.00 1.06 1.02 -0.08 -5.01 119.74 115.78 1k3g s LYS 91 Ca -0.12 0.67 0.00 0.00 0.02 0.00 0.00 55.97 56.54 1k3g s LYS 91 Cb 0.09 -4.15 0.00 0.00 -0.52 0.00 0.00 37.83 33.26 1k3g s LYS 91 CO 0.86 -1.96 0.00 0.36 -0.92 0.00 0.00 175.35 173.69