#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 5.76 0.19 4.52 1.11 -1.26 -4.84 116.67 122.14 1k3g s ASP 23 Ca 0.00 -0.47 -0.16 0.00 0.18 0.00 0.00 52.55 52.11 1k3g s ASP 23 Cb 0.00 -2.55 0.16 0.00 1.07 0.00 0.00 42.92 41.60 1k3g s ASP 23 CO 0.00 -2.12 1.65 0.00 1.18 0.00 0.00 175.17 175.88 1k3g h ALA 24 N 11.71 0.31 0.16 5.23 0.00 -1.91 0.54 119.26 135.30 1k3g h ALA 24 Ca -0.10 0.19 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 1k3g h ALA 24 Cb 1.07 0.40 0.00 0.00 0.00 0.00 0.00 17.79 19.26 1k3g h ALA 24 CO 1.28 -0.45 -0.08 0.93 0.00 0.00 0.00 179.25 180.93 1k3g h GLU 25 N -0.01 -0.20 -0.58 0.00 5.08 -1.94 -0.26 114.58 116.66 1k3g h GLU 25 Ca 0.24 0.01 0.06 0.00 -1.00 0.00 0.00 59.36 58.68 1k3g h GLU 25 Cb 0.38 0.05 -0.06 0.00 0.50 0.00 0.00 28.75 29.62 1k3g h GLU 25 CO -0.53 -0.11 0.28 0.00 -1.00 0.00 0.00 179.01 177.65 1k3g h ALA 26 N 0.60 0.76 0.38 3.43 0.00 -1.73 0.22 119.26 122.92 1k3g h ALA 26 Ca -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1k3g h ALA 26 Cb 0.19 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1k3g h ALA 26 CO 0.04 -0.09 -0.34 0.28 0.00 0.00 0.00 179.25 179.14 1k3g h VAL 27 N 0.52 0.30 -0.56 0.00 2.07 -0.75 -2.09 116.25 115.75 1k3g h VAL 27 Ca 0.27 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.86 1k3g h VAL 27 Cb 0.23 0.30 -0.06 0.00 -1.52 0.00 0.00 31.29 30.24 1k3g h VAL 27 CO -0.21 0.00 0.24 0.58 0.02 0.00 0.00 177.57 178.20 1k3g h VAL 28 N -0.73 0.87 0.00 2.57 2.07 -0.32 0.45 116.25 121.16 1k3g h VAL 28 Ca -0.03 -0.16 0.00 0.00 0.82 0.00 0.00 66.70 67.33 1k3g h VAL 28 Cb 0.65 0.37 0.00 0.00 -1.52 0.00 0.00 31.29 30.79 1k3g h VAL 28 CO -0.04 0.08 0.12 0.00 0.02 0.00 0.00 177.57 177.75 1k3g n GLN 29 N -4.93 0.03 -0.32 1.57 1.13 0.72 -1.15 117.38 114.43 1k3g n GLN 29 Ca 0.06 0.45 0.00 0.00 -1.94 0.00 0.00 57.00 55.58 1k3g n GLN 29 Cb 0.20 -1.72 0.00 0.00 0.11 0.00 0.00 30.24 28.83 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 -1.60 0.09 0.09 -1.09 7.27 0.46 -4.84 117.38 117.77 1k3g n GLN 30 Ca -0.00 -0.90 0.00 0.00 0.07 0.00 0.00 57.00 56.17 1k3g n GLN 30 Cb 0.13 -0.54 0.00 0.00 2.41 0.00 0.00 30.24 32.24 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 -0.05 0.00 -0.03 3.69 5.02 0.13 -4.88 118.16 122.03 1k3g n LYS 31 Ca 0.01 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 56.16 1k3g n LYS 31 Cb 0.63 -0.07 -0.10 0.00 -0.02 0.00 0.00 35.03 35.46 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 -0.38 0.48 -1.27 0.00 -0.00 -1.34 0.46 117.51 115.45 1k3g h ILE 33 Ca -0.01 0.00 0.37 0.00 -0.00 0.00 0.00 64.86 65.22 1k3g h ILE 33 Cb 0.78 0.94 -0.08 0.00 -0.00 0.00 0.00 36.82 38.45 1k3g h ILE 33 CO 0.03 0.00 0.87 0.28 -0.00 0.00 0.00 178.15 179.34 1k3g h SER 34 N 0.00 0.17 0.00 2.16 0.02 -1.79 0.22 113.55 114.33 1k3g h SER 34 Ca 0.03 0.05 0.00 0.00 -0.84 0.00 0.00 61.79 61.03 1k3g h SER 34 Cb 0.19 0.03 0.00 0.00 0.14 0.00 0.00 62.40 62.76 1k3g h SER 34 CO -0.00 -0.01 -0.98 0.00 -1.14 0.00 0.00 176.83 174.69 1k3g n HIS 36 N -2.62 0.00 0.00 0.00 8.25 0.03 -0.18 115.22 120.71 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 0.49 -0.43 0.00 0.00 1.12 0.00 0.00 29.99 31.17 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 0.37 -1.20 0.55 -1.41 0.00 0.78 -0.98 105.19 103.30 1k3g n GLY 37 Ca 0.06 -1.43 0.42 0.00 0.00 0.00 0.00 46.02 45.08 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 0.75 -0.97 -0.02 0.00 -1.95 0.59 103.07 101.47 1k3g h GLY 38 Ca 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 47.33 47.27 1k3g h GLY 38 CO 0.00 -0.23 -0.46 1.34 0.00 0.00 0.00 176.54 177.18 1k3g n ASP 39 N -4.40 1.99 -0.26 0.19 2.03 -1.26 -4.97 116.55 109.87 1k3g n ASP 39 Ca 0.38 -1.49 -0.03 0.00 0.52 0.00 0.00 54.79 54.17 1k3g n ASP 39 Cb 1.61 0.48 -0.01 0.00 -0.72 0.00 0.00 41.12 42.47 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 -0.03 0.14 -0.13 -2.67 4.77 0.20 -4.85 117.00 114.43 1k3g n LEU 40 Ca 0.09 0.08 0.14 0.00 -0.03 0.00 0.00 56.01 56.30 1k3g n LEU 40 Cb 0.45 -1.67 0.66 0.00 -2.33 0.00 0.00 43.42 40.53 1k3g n LEU 40 CO 0.28 -0.57 0.91 0.35 -1.33 0.00 0.00 177.39 177.03 1k3g n THR 41 N -2.51 0.00 0.00 -5.08 -2.24 -1.17 -1.74 114.28 101.54 1k3g n THR 41 Ca -0.03 -0.07 0.00 0.00 -2.27 0.00 0.00 64.05 61.68 1k3g n THR 41 Cb 0.31 -0.11 0.00 0.00 -2.10 0.00 0.00 70.33 68.43 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 1.23 -1.09 0.10 3.38 0.00 -0.15 -4.27 105.19 104.38 1k3g n GLY 42 Ca 0.16 -1.17 0.00 0.00 0.00 0.00 0.00 46.02 45.02 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 0.98 2.06 1.08 4.61 0.00 -1.15 -4.78 120.51 123.31 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 0.34 0.00 0.00 0.00 0.00 19.45 19.79 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 -1.08 1.99 -3.71 0.00 7.64 0.75 -4.95 113.62 114.26 1k3g n SER 44 Ca 0.00 -1.76 -0.10 0.00 1.01 0.00 0.00 58.87 58.02 1k3g n SER 44 Cb 0.00 -0.12 -0.04 0.00 -1.01 0.00 0.00 64.21 63.04 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 -1.75 -0.98 0.71 -0.43 0.00 -1.14 -4.94 121.76 113.24 1k3g s ALA 45 Ca 0.33 -0.16 -0.12 0.00 0.00 0.00 0.00 51.96 52.01 1k3g s ALA 45 Cb 0.18 0.84 0.03 0.00 0.00 0.00 0.00 23.12 24.17 1k3g s ALA 45 CO 0.27 -0.79 1.09 -1.25 0.00 0.00 0.00 175.76 175.09 1k3g s PRO 46 N -3.86 2.59 -0.07 0.00 0.04 -1.26 -4.27 135.00 128.17 1k3g s PRO 46 Ca 0.08 1.22 -0.30 0.00 0.04 0.00 0.00 61.00 62.04 1k3g s PRO 46 Cb -0.01 -1.94 -0.04 0.00 0.04 0.00 0.00 34.50 32.56 1k3g s PRO 46 CO -0.04 -1.39 1.30 0.00 0.04 0.00 0.00 177.00 176.91 1k3g s ALA 47 N -2.70 3.57 -1.84 8.56 0.00 -1.26 -4.41 121.76 123.68 1k3g s ALA 47 Ca 0.63 0.67 0.16 0.00 0.00 0.00 0.00 51.96 53.41 1k3g s ALA 47 Cb -0.18 -3.58 0.19 0.00 0.00 0.00 0.00 23.12 19.56 1k3g s ALA 47 CO 0.50 -0.96 1.08 0.44 0.00 0.00 0.00 175.76 176.82 1k3g n ILE 48 N 4.89 0.22 -0.32 0.00 -5.35 -0.88 -4.65 119.36 113.28 1k3g n ILE 48 Ca 0.13 -0.61 0.05 0.00 -0.27 0.00 0.00 62.75 62.05 1k3g n ILE 48 Cb 0.45 1.15 0.14 0.00 -1.74 0.00 0.00 39.64 39.63 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 3.06 -0.79 -0.79 7.28 3.58 -1.67 0.13 116.42 127.23 1k3g h ASP 49 Ca 0.00 0.27 -0.31 0.00 0.42 0.00 0.00 57.03 57.41 1k3g h ASP 49 Cb 0.70 0.54 -0.18 0.00 1.72 0.00 0.00 39.33 42.11 1k3g h ASP 49 CO 0.00 -0.30 0.37 2.29 -2.88 0.00 0.00 179.24 178.72 1k3g n LYS 50 N -5.56 3.13 -0.27 0.28 2.85 -1.26 -4.27 118.16 113.05 1k3g n LYS 50 Ca 0.15 -3.07 0.04 0.00 -1.05 0.00 0.00 58.31 54.37 1k3g n LYS 50 Cb 0.48 -2.18 0.18 0.00 -0.65 0.00 0.00 35.03 32.86 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 2.02 1.13 -0.30 0.58 0.00 -0.96 0.97 119.26 122.70 1k3g h ALA 51 Ca 0.38 0.06 0.09 0.00 0.00 0.00 0.00 54.91 55.44 1k3g h ALA 51 Cb 2.46 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 20.19 1k3g h ALA 51 CO 0.83 -0.04 0.46 0.78 0.00 0.00 0.00 179.25 181.29 1k3g h GLY 52 N 0.65 0.00 1.50 0.00 0.00 -1.38 0.26 103.07 104.10 1k3g h GLY 52 Ca 0.40 0.00 -0.29 0.00 0.00 0.00 0.00 47.33 47.45 1k3g h GLY 52 CO -0.30 0.00 -1.34 0.00 0.00 0.00 0.00 176.54 174.90 1k3g h ALA 53 N 1.36 0.11 -0.02 3.60 0.00 -0.98 -3.37 119.26 119.96 1k3g h ALA 53 Ca 0.14 -0.93 -0.04 0.00 0.00 0.00 0.00 54.91 54.08 1k3g h ALA 53 Cb 1.07 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.95 1k3g h ALA 53 CO -0.00 0.98 -0.14 -0.91 0.00 0.00 0.00 179.25 179.18 1k3g h ASN 54 N 0.08 0.16 -5.07 0.00 2.35 -0.47 -3.48 115.58 109.15 1k3g h ASN 54 Ca -0.17 -0.70 -0.15 0.00 -0.55 0.00 0.00 56.30 54.73 1k3g h ASN 54 Cb 2.01 -0.05 -0.19 0.00 0.05 0.00 0.00 38.32 40.14 1k3g h ASN 54 CO 0.20 0.83 -0.67 -0.31 -1.65 0.00 0.00 177.43 175.83 1k3g s TYR 55 N -3.41 0.34 0.68 1.19 2.02 0.16 -5.13 117.35 113.19 1k3g s TYR 55 Ca -0.16 -0.70 -0.08 0.00 -0.37 0.00 0.00 57.07 55.76 1k3g s TYR 55 Cb 0.01 -0.25 0.03 0.00 -0.40 0.00 0.00 41.96 41.36 1k3g s TYR 55 CO 0.72 -0.27 1.01 -1.12 -1.57 0.00 0.00 175.55 174.32 1k3g s SER 56 N -1.99 5.19 0.30 2.29 0.01 -1.26 -3.90 113.70 114.34 1k3g s SER 56 Ca -0.08 0.74 0.05 0.00 1.31 0.00 0.00 55.95 57.98 1k3g s SER 56 Cb -0.03 -1.52 0.79 0.00 0.21 0.00 0.00 66.02 65.47 1k3g s SER 56 CO -0.04 -1.39 1.68 1.05 0.41 0.00 0.00 173.24 174.95 1k3g h GLU 57 N -0.52 0.36 -0.47 12.44 9.09 -1.92 0.15 114.58 133.71 1k3g h GLU 57 Ca -0.45 -0.02 0.03 0.00 0.05 0.00 0.00 59.36 58.96 1k3g h GLU 57 Cb 1.28 -0.08 -0.03 0.00 -1.65 0.00 0.00 28.75 28.27 1k3g h GLU 57 CO 0.62 0.24 0.26 1.49 0.05 0.00 0.00 179.01 181.67 1k3g h GLU 58 N 0.37 0.51 -0.04 1.06 4.81 -1.93 0.28 114.58 119.64 1k3g h GLU 58 Ca 0.59 -0.03 -0.08 0.00 -0.13 0.00 0.00 59.36 59.71 1k3g h GLU 58 Cb 1.18 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 30.44 1k3g h GLU 58 CO -0.56 0.34 -0.29 0.93 -0.73 0.00 0.00 179.01 178.70 1k3g h GLU 59 N 0.53 0.26 -0.59 1.92 4.39 -1.28 -2.01 114.58 117.79 1k3g h GLU 59 Ca 0.19 -0.23 0.02 0.00 0.34 0.00 0.00 59.36 59.68 1k3g h GLU 59 Cb 0.04 0.05 -0.03 0.00 -0.10 0.00 0.00 28.75 28.71 1k3g h GLU 59 CO -0.10 0.90 0.38 0.82 -1.16 0.00 0.00 179.01 179.85 1k3g h ILE 60 N -0.31 1.11 -0.19 3.13 2.04 -0.70 0.80 117.51 123.39 1k3g h ILE 60 Ca -0.03 -0.26 0.05 0.00 1.00 0.00 0.00 64.86 65.62 1k3g h ILE 60 Cb 0.97 0.29 -0.05 0.00 -0.74 0.00 0.00 36.82 37.29 1k3g h ILE 60 CO 0.06 0.14 -0.12 0.25 0.00 0.00 0.00 178.15 178.47 1k3g h LEU 61 N 0.76 -0.40 -0.37 1.44 5.85 -0.42 0.19 115.31 122.36 1k3g h LEU 61 Ca 0.23 0.09 0.07 0.00 0.84 0.00 0.00 57.88 59.11 1k3g h LEU 61 Cb -0.03 0.21 -0.07 0.00 0.37 0.00 0.00 40.66 41.13 1k3g h LEU 61 CO -0.07 -0.16 -0.10 -0.78 -0.34 0.00 0.00 178.44 176.99 1k3g h ASP 62 N -0.12 -0.37 0.13 1.25 1.82 -0.63 0.18 116.42 118.68 1k3g h ASP 62 Ca 0.11 0.11 -0.01 0.00 -0.39 0.00 0.00 57.03 56.86 1k3g h ASP 62 Cb 0.28 0.24 -0.00 0.00 0.68 0.00 0.00 39.33 40.53 1k3g h ASP 62 CO -0.26 -0.13 -0.03 0.40 -1.61 0.00 0.00 179.24 177.60 1k3g h ILE 63 N -0.01 0.43 0.08 2.25 2.04 0.53 0.34 117.51 123.17 1k3g h ILE 63 Ca 0.18 -0.16 -0.15 0.00 1.00 0.00 0.00 64.86 65.72 1k3g h ILE 63 Cb 0.28 1.11 0.00 0.00 -0.74 0.00 0.00 36.82 37.48 1k3g h ILE 63 CO -0.38 0.03 -0.74 0.40 0.00 0.00 0.00 178.15 177.46 1k3g h ILE 64 N 0.00 1.43 -0.01 -0.67 2.04 0.79 -2.88 117.51 118.21 1k3g h ILE 64 Ca -0.00 -2.41 -0.13 0.00 1.00 0.00 0.00 64.86 63.31 1k3g h ILE 64 Cb 0.11 3.05 -0.02 0.00 -0.74 0.00 0.00 36.82 39.22 1k3g h ILE 64 CO 0.00 0.64 -0.63 -0.07 0.00 0.00 0.00 178.15 178.09 1k3g h LEU 65 N -0.62 0.03 -2.53 1.44 3.38 -0.11 -2.62 115.31 114.28 1k3g h LEU 65 Ca -0.16 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.80 1k3g h LEU 65 Cb 1.43 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 42.17 1k3g h LEU 65 CO 0.04 0.65 -0.13 0.59 0.09 0.00 0.00 178.44 179.68 1k3g n ASN 66 N -3.79 1.42 0.00 -0.43 3.02 0.11 -2.00 115.26 113.60 1k3g n ASN 66 Ca -0.01 -2.40 0.00 0.00 -0.03 0.00 0.00 54.58 52.13 1k3g n ASN 66 Cb 0.63 -0.25 0.00 0.00 -0.61 0.00 0.00 39.78 39.55 1k3g n ASN 66 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1k3g n GLY 67 N -0.75 1.10 0.00 7.41 0.00 -1.09 -4.39 105.19 107.47 1k3g n GLY 67 Ca 0.07 -0.41 0.00 0.00 0.00 0.00 0.00 46.02 45.69 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 8.59 0.00 0.00 1.61 7.27 -0.20 -4.47 117.38 130.18 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 -0.40 1.59 0.26 1.69 0.00 -1.26 0.34 105.19 107.40 1k3g n GLY 69 Ca 0.00 0.33 0.14 0.00 0.00 0.00 0.00 46.02 46.49 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 -5.52 -0.02 0.00 -2.01 -3.43 103.07 92.10 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 1.00 -0.29 0.00 0.00 0.00 176.54 177.25 1k3g s MET 71 N -3.93 4.07 -0.09 4.80 0.00 0.15 -4.99 119.30 119.31 1k3g s MET 71 Ca -0.01 1.68 -0.30 0.00 0.00 0.00 0.00 55.69 57.06 1k3g s MET 71 Cb 0.11 -3.88 -0.03 0.00 0.00 0.00 0.00 34.83 31.03 1k3g s MET 71 CO 0.57 -0.94 1.21 -1.25 0.00 0.00 0.00 175.02 174.62 1k3g s PRO 72 N 3.97 4.32 0.12 4.11 0.04 -1.26 -1.03 135.00 145.28 1k3g s PRO 72 Ca 0.62 1.66 -0.32 0.00 0.04 0.00 0.00 61.00 62.99 1k3g s PRO 72 Cb -0.23 -3.61 -0.12 0.00 0.04 0.00 0.00 34.50 30.57 1k3g s PRO 72 CO 0.22 -0.52 1.76 0.41 0.04 0.00 0.00 177.00 178.91 1k3g n GLY 73 N 3.42 1.48 0.73 0.56 0.00 -1.26 -3.57 105.19 106.56 1k3g n GLY 73 Ca 0.12 0.70 0.00 0.00 0.00 0.00 0.00 46.02 46.84 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 4.00 0.56 0.08 -0.02 0.00 -0.84 -4.72 105.19 104.24 1k3g n GLY 74 Ca 0.18 -0.35 -0.13 0.00 0.00 0.00 0.00 46.02 45.73 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 1.24 -2.74 -0.61 2.04 -1.61 -3.43 117.51 112.40 1k3g h ILE 75 Ca 0.00 -1.02 -0.58 0.00 1.00 0.00 0.00 64.86 64.27 1k3g h ILE 75 Cb 0.67 1.91 -0.05 0.00 -0.74 0.00 0.00 36.82 38.60 1k3g h ILE 75 CO 0.00 0.25 -0.53 0.00 0.00 0.00 0.00 178.15 177.88 1k3g s ALA 76 N -4.39 3.77 0.04 1.87 0.00 -1.26 -5.10 121.76 116.69 1k3g s ALA 76 Ca -0.15 -1.07 -0.05 0.00 0.00 0.00 0.00 51.96 50.68 1k3g s ALA 76 Cb 0.02 -1.58 -0.01 0.00 0.00 0.00 0.00 23.12 21.55 1k3g s ALA 76 CO 0.64 0.59 0.09 0.15 0.00 0.00 0.00 175.76 177.23 1k3g s LYS 77 N -2.98 0.60 1.59 0.00 1.02 -1.26 -4.63 119.74 114.08 1k3g s LYS 77 Ca 0.32 -0.79 0.00 0.00 0.02 0.00 0.00 55.97 55.52 1k3g s LYS 77 Cb -0.11 0.23 0.00 0.00 -0.52 0.00 0.00 37.83 37.43 1k3g s LYS 77 CO 0.26 -0.15 0.00 0.41 -0.92 0.00 0.00 175.35 174.95 1k3g n GLY 78 N 0.70 -1.43 0.40 -3.33 0.00 -1.26 -3.97 105.19 96.29 1k3g n GLY 78 Ca -0.19 -1.24 0.21 0.00 0.00 0.00 0.00 46.02 44.81 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 -0.37 2.21 -0.75 4.61 0.00 -2.00 -0.28 119.26 122.68 1k3g h ALA 79 Ca 0.00 -0.02 0.07 0.00 0.00 0.00 0.00 54.91 54.97 1k3g h ALA 79 Cb 0.00 0.04 -0.10 0.00 0.00 0.00 0.00 17.79 17.72 1k3g h ALA 79 CO 0.00 -0.75 -0.56 1.49 0.00 0.00 0.00 179.25 179.43 1k3g h GLU 80 N 0.00 -0.14 -0.42 0.00 4.81 -1.94 0.11 114.58 117.00 1k3g h GLU 80 Ca 0.22 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.47 1k3g h GLU 80 Cb 1.23 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 30.62 1k3g h GLU 80 CO -0.00 -0.09 0.27 0.00 -0.73 0.00 0.00 179.01 178.46 1k3g h ALA 81 N 0.25 0.54 0.04 2.92 0.00 -1.21 -0.72 119.26 121.09 1k3g h ALA 81 Ca 0.12 -0.04 0.03 0.00 0.00 0.00 0.00 54.91 55.02 1k3g h ALA 81 Cb 0.47 -0.17 -0.05 0.00 0.00 0.00 0.00 17.79 18.03 1k3g h ALA 81 CO -0.79 0.00 -0.41 0.93 0.00 0.00 0.00 179.25 178.99 1k3g h GLU 82 N 0.57 -0.57 -0.41 0.00 5.08 -1.53 0.11 114.58 117.82 1k3g h GLU 82 Ca 0.15 0.04 0.07 0.00 -1.00 0.00 0.00 59.36 58.62 1k3g h GLU 82 Cb -0.05 0.13 -0.06 0.00 0.50 0.00 0.00 28.75 29.27 1k3g h GLU 82 CO -0.03 -0.38 0.03 0.00 -1.00 0.00 0.00 179.01 177.63 1k3g h ALA 83 N -0.05 0.41 0.28 3.43 0.00 -0.34 0.89 119.26 123.88 1k3g h ALA 83 Ca 0.04 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 1k3g h ALA 83 Cb 0.65 0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.60 1k3g h ALA 83 CO -0.28 -0.37 -0.17 0.28 0.00 0.00 0.00 179.25 178.71 1k3g h VAL 84 N 0.15 0.64 -0.22 0.00 2.07 -0.90 0.21 116.25 118.20 1k3g h VAL 84 Ca 0.20 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.78 1k3g h VAL 84 Cb 0.27 0.64 -0.07 0.00 -1.52 0.00 0.00 31.29 30.62 1k3g h VAL 84 CO -0.31 0.00 -0.27 0.00 0.02 0.00 0.00 177.57 177.01 1k3g h ALA 85 N 0.27 -0.21 0.30 1.67 0.00 -0.19 0.18 119.26 121.28 1k3g h ALA 85 Ca -0.03 0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 1k3g h ALA 85 Cb 0.36 0.55 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 1k3g h ALA 85 CO 0.03 -0.71 -0.24 0.00 0.00 0.00 0.00 179.25 178.33 1k3g h ALA 86 N 0.67 -0.53 -0.69 0.00 0.00 -0.78 0.20 119.26 118.14 1k3g h ALA 86 Ca 0.13 -0.09 0.15 0.00 0.00 0.00 0.00 54.91 55.09 1k3g h ALA 86 Cb 0.49 0.32 -0.11 0.00 0.00 0.00 0.00 17.79 18.49 1k3g h ALA 86 CO -0.38 -0.82 0.12 2.35 0.00 0.00 0.00 179.25 180.51 1k3g h TRP 87 N -0.54 0.17 -0.11 0.00 7.01 -0.61 0.27 115.95 122.13 1k3g h TRP 87 Ca -0.02 0.04 -0.07 0.00 2.11 0.00 0.00 58.89 60.95 1k3g h TRP 87 Cb 0.48 0.03 -0.01 0.00 -2.10 0.00 0.00 29.16 27.56 1k3g h TRP 87 CO -0.13 -0.11 -0.24 -0.07 -2.79 0.00 0.00 178.44 175.09 1k3g h LEU 88 N 0.22 0.19 -0.26 0.65 -0.00 -0.16 -0.50 115.31 115.45 1k3g h LEU 88 Ca 0.38 -0.05 -0.07 0.00 -0.00 0.00 0.00 57.88 58.14 1k3g h LEU 88 Cb 0.64 -0.05 -0.01 0.00 -0.00 0.00 0.00 40.66 41.24 1k3g h LEU 88 CO -0.51 0.45 -0.09 0.00 -0.00 0.00 0.00 178.44 178.29 1k3g h ALA 89 N 1.57 0.37 -0.99 1.53 0.00 0.26 -2.08 119.26 119.93 1k3g h ALA 89 Ca 0.03 -0.29 0.06 0.00 0.00 0.00 0.00 54.91 54.71 1k3g h ALA 89 Cb 0.54 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 18.17 1k3g h ALA 89 CO 0.04 0.20 0.64 0.93 0.00 0.00 0.00 179.25 181.06 1k3g h GLU 90 N 0.27 1.14 -6.69 0.00 3.07 -0.45 -3.41 114.58 108.51 1k3g h GLU 90 Ca 0.06 -0.07 -0.52 0.00 -0.50 0.00 0.00 59.36 58.34 1k3g h GLU 90 Cb 0.58 -0.26 0.02 0.00 -0.84 0.00 0.00 28.75 28.25 1k3g h GLU 90 CO 0.03 0.75 0.53 0.15 -1.40 0.00 0.00 179.01 179.07 1k3g s LYS 91 N -6.02 4.54 0.00 2.33 1.02 -0.22 -5.04 119.74 116.34 1k3g s LYS 91 Ca -0.12 1.84 0.00 0.00 0.02 0.00 0.00 55.97 57.70 1k3g s LYS 91 Cb 0.20 -3.23 0.00 0.00 -0.52 0.00 0.00 37.83 34.27 1k3g s LYS 91 CO 0.81 -0.00 0.00 1.63 -0.92 0.00 0.00 175.35 176.87