#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 4.42 -0.06 4.52 -1.08 -1.26 -5.05 116.67 118.15 1k3g s ASP 23 Ca 0.00 -0.66 -0.08 0.00 -0.52 0.00 0.00 52.55 51.30 1k3g s ASP 23 Cb 0.00 -0.78 -0.03 0.00 -1.46 0.00 0.00 42.92 40.65 1k3g s ASP 23 CO 0.00 0.03 -0.15 0.00 0.52 0.00 0.00 175.17 175.56 1k3g n ALA 24 N -0.67 1.16 -0.20 3.66 0.00 -1.26 -4.35 120.51 118.86 1k3g n ALA 24 Ca -0.07 -0.43 -0.00 0.00 0.00 0.00 0.00 53.44 52.93 1k3g n ALA 24 Cb 0.58 0.05 0.08 0.00 0.00 0.00 0.00 19.45 20.16 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 -0.44 0.06 -0.52 0.00 4.11 -1.95 -0.03 114.58 115.82 1k3g h GLU 25 Ca 0.00 -0.00 0.01 0.00 0.07 0.00 0.00 59.36 59.44 1k3g h GLU 25 Cb 0.44 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.64 1k3g h GLU 25 CO 0.00 0.04 0.33 0.00 0.07 0.00 0.00 179.01 179.45 1k3g h ALA 26 N 1.57 0.66 0.41 1.06 0.00 -1.97 0.19 119.26 121.18 1k3g h ALA 26 Ca 0.30 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.17 1k3g h ALA 26 Cb 0.49 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.09 1k3g h ALA 26 CO -0.56 0.07 -0.21 0.28 0.00 0.00 0.00 179.25 178.84 1k3g h VAL 27 N 0.68 0.58 -0.23 0.00 2.07 -1.51 -2.19 116.25 115.65 1k3g h VAL 27 Ca 0.20 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.77 1k3g h VAL 27 Cb -0.05 0.58 -0.05 0.00 -1.52 0.00 0.00 31.29 30.25 1k3g h VAL 27 CO -0.06 0.00 -0.10 0.58 0.02 0.00 0.00 177.57 178.01 1k3g h VAL 28 N -0.57 0.67 0.00 2.57 2.07 -0.60 0.18 116.25 120.57 1k3g h VAL 28 Ca -0.05 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.47 1k3g h VAL 28 Cb 0.44 0.67 0.00 0.00 -1.52 0.00 0.00 31.29 30.88 1k3g h VAL 28 CO 0.09 0.00 0.26 1.56 0.02 0.00 0.00 177.57 179.49 1k3g h GLN 29 N -0.07 0.00 -0.14 1.57 1.08 -0.52 -0.24 115.11 116.79 1k3g h GLN 29 Ca 0.12 0.00 -0.19 0.00 -1.45 0.00 0.00 58.65 57.13 1k3g h GLN 29 Cb 0.25 0.00 -0.34 0.00 -0.05 0.00 0.00 27.48 27.35 1k3g h GLN 29 CO -0.28 0.00 -0.97 0.94 -0.95 0.00 0.00 178.83 177.58 1k3g n GLN 30 N -2.22 0.81 0.14 1.46 7.27 0.36 -4.85 117.38 120.36 1k3g n GLN 30 Ca -0.01 -2.64 0.00 0.00 0.07 0.00 0.00 57.00 54.41 1k3g n GLN 30 Cb 0.28 -0.72 0.00 0.00 2.41 0.00 0.00 30.24 32.21 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 -0.04 3.69 5.02 0.31 -4.95 118.16 122.14 1k3g n LYS 31 Ca 0.10 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 56.26 1k3g n LYS 31 Cb 1.00 0.00 -0.11 0.00 -0.02 0.00 0.00 35.03 35.89 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 -0.73 0.48 -1.21 0.00 -0.00 -1.74 0.74 117.51 115.05 1k3g h ILE 33 Ca -0.00 0.00 0.35 0.00 -0.00 0.00 0.00 64.86 65.21 1k3g h ILE 33 Cb 0.77 0.67 -0.05 0.00 -0.00 0.00 0.00 36.82 38.21 1k3g h ILE 33 CO 0.00 0.00 0.92 -1.28 -0.00 0.00 0.00 178.15 177.80 1k3g h SER 34 N 0.00 0.00 0.00 2.16 0.87 -1.79 0.23 113.55 115.01 1k3g h SER 34 Ca 0.23 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.79 1k3g h SER 34 Cb 1.09 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.05 1k3g h SER 34 CO -0.00 0.00 -0.88 0.00 -0.53 0.00 0.00 176.83 175.42 1k3g n HIS 36 N -2.50 0.00 0.00 0.00 8.25 0.12 -0.40 115.22 120.70 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 0.44 -0.22 0.00 0.00 1.12 0.00 0.00 29.99 31.33 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 0.06 2.33 0.11 -1.41 0.00 0.79 -1.44 105.19 105.63 1k3g n GLY 37 Ca 0.09 -0.72 0.00 0.00 0.00 0.00 0.00 46.02 45.38 1k3g n GLY 37 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k3g n GLY 38 N 0.00 -0.22 1.04 -0.02 0.00 -1.26 -4.64 105.19 100.10 1k3g n GLY 38 Ca 0.00 0.08 0.11 0.00 0.00 0.00 0.00 46.02 46.21 1k3g n GLY 38 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1k3g n ASP 39 N -2.15 3.24 -0.06 1.61 9.92 -1.26 -4.91 116.55 122.94 1k3g n ASP 39 Ca 0.00 -1.96 -0.01 0.00 -0.53 0.00 0.00 54.79 52.29 1k3g n ASP 39 Cb 0.00 -0.18 -0.00 0.00 -0.64 0.00 0.00 41.12 40.30 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 1.37 0.14 -0.00 0.64 4.77 -1.25 -4.73 117.00 117.93 1k3g n LEU 40 Ca 0.17 0.02 0.14 0.00 -0.03 0.00 0.00 56.01 56.31 1k3g n LEU 40 Cb 0.58 -0.97 0.60 0.00 -2.33 0.00 0.00 43.42 41.29 1k3g n LEU 40 CO 0.15 -0.23 0.91 0.35 -1.33 0.00 0.00 177.39 177.23 1k3g n THR 41 N -2.78 0.00 0.00 -5.08 -2.24 -1.24 -0.55 114.28 102.39 1k3g n THR 41 Ca -0.01 -0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.77 1k3g n THR 41 Cb 0.12 -0.40 0.00 0.00 -2.10 0.00 0.00 70.33 67.95 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 1.47 -0.78 0.00 3.38 0.00 -0.52 -4.27 105.19 104.46 1k3g n GLY 42 Ca 0.08 -1.39 0.00 0.00 0.00 0.00 0.00 46.02 44.71 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 0.15 0.64 1.34 4.61 0.00 -1.24 -4.73 120.51 121.29 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 0.42 0.00 0.00 0.00 0.00 19.45 19.87 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 -0.81 1.49 -3.59 0.00 7.64 0.47 -4.93 113.62 113.90 1k3g n SER 44 Ca 0.00 -1.64 -0.11 0.00 1.01 0.00 0.00 58.87 58.14 1k3g n SER 44 Cb 0.00 -0.08 -0.04 0.00 -1.01 0.00 0.00 64.21 63.09 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 -1.85 -1.14 0.80 -0.43 0.00 -1.17 -4.90 121.76 113.06 1k3g s ALA 45 Ca 0.33 0.09 -0.10 0.00 0.00 0.00 0.00 51.96 52.28 1k3g s ALA 45 Cb 0.18 0.78 0.07 0.00 0.00 0.00 0.00 23.12 24.16 1k3g s ALA 45 CO 0.27 -0.71 1.10 -1.25 0.00 0.00 0.00 175.76 175.17 1k3g s PRO 46 N -3.80 2.03 -0.02 0.00 0.04 -1.26 -4.30 135.00 127.69 1k3g s PRO 46 Ca 0.03 1.23 -0.30 0.00 0.04 0.00 0.00 61.00 62.01 1k3g s PRO 46 Cb 0.00 -1.87 -0.04 0.00 0.04 0.00 0.00 34.50 32.63 1k3g s PRO 46 CO -0.11 -1.82 1.28 0.00 0.04 0.00 0.00 177.00 176.39 1k3g s ALA 47 N -2.86 3.52 -2.02 8.56 0.00 -1.26 -4.32 121.76 123.38 1k3g s ALA 47 Ca 0.62 0.74 0.17 0.00 0.00 0.00 0.00 51.96 53.50 1k3g s ALA 47 Cb -0.18 -3.54 0.23 0.00 0.00 0.00 0.00 23.12 19.63 1k3g s ALA 47 CO 0.56 -0.79 1.15 0.44 0.00 0.00 0.00 175.76 177.12 1k3g n ILE 48 N 4.57 0.25 -0.24 0.00 -5.35 0.29 -4.58 119.36 114.30 1k3g n ILE 48 Ca 0.12 -0.63 0.08 0.00 -0.27 0.00 0.00 62.75 62.05 1k3g n ILE 48 Cb 0.45 1.15 0.16 0.00 -1.74 0.00 0.00 39.64 39.66 1k3g n ILE 48 CO 0.00 0.00 0.00 -0.67 -1.76 0.00 0.00 176.55 174.12 1k3g n ASP 49 N 1.02 -0.14 -1.43 7.28 2.03 0.16 -0.28 116.55 125.19 1k3g n ASP 49 Ca 0.12 1.14 -0.11 0.00 0.52 0.00 0.00 54.79 56.47 1k3g n ASP 49 Cb 0.46 -0.39 0.14 0.00 -0.72 0.00 0.00 41.12 40.62 1k3g n ASP 49 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1k3g n LYS 50 N -4.97 2.36 -0.09 -0.67 4.01 -1.26 -3.89 118.16 113.65 1k3g n LYS 50 Ca 0.14 -3.49 -0.09 0.00 -0.51 0.00 0.00 58.31 54.36 1k3g n LYS 50 Cb 0.45 -1.96 -0.02 0.00 -0.51 0.00 0.00 35.03 32.99 1k3g n LYS 50 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1k3g h ALA 51 N 1.42 0.39 -0.09 7.82 0.00 -0.84 -0.40 119.26 127.55 1k3g h ALA 51 Ca 0.27 -0.03 0.03 0.00 0.00 0.00 0.00 54.91 55.18 1k3g h ALA 51 Cb 1.44 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 19.10 1k3g h ALA 51 CO 0.55 -0.13 0.18 0.78 0.00 0.00 0.00 179.25 180.62 1k3g h GLY 52 N 0.41 0.00 0.27 0.00 0.00 -1.51 0.21 103.07 102.44 1k3g h GLY 52 Ca 0.11 0.00 -0.16 0.00 0.00 0.00 0.00 47.33 47.28 1k3g h GLY 52 CO -0.02 0.00 -0.81 0.00 0.00 0.00 0.00 176.54 175.70 1k3g h ALA 53 N 1.73 0.09 -0.03 3.60 0.00 -1.58 -3.40 119.26 119.68 1k3g h ALA 53 Ca 0.04 -0.86 0.01 0.00 0.00 0.00 0.00 54.91 54.10 1k3g h ALA 53 Cb 0.40 0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.50 1k3g h ALA 53 CO -0.00 0.45 -0.00 -0.91 0.00 0.00 0.00 179.25 178.79 1k3g h ASN 54 N -0.71 -0.01 -4.81 0.00 2.35 0.33 -3.46 115.58 109.28 1k3g h ASN 54 Ca -0.19 0.01 -0.22 0.00 -0.55 0.00 0.00 56.30 55.35 1k3g h ASN 54 Cb 1.38 0.01 -0.18 0.00 0.05 0.00 0.00 38.32 39.59 1k3g h ASN 54 CO -0.01 -0.00 -0.71 -0.31 -1.65 0.00 0.00 177.43 174.75 1k3g s TYR 55 N -6.19 0.67 0.64 1.19 2.02 0.58 -5.10 117.35 111.17 1k3g s TYR 55 Ca -0.13 -0.73 -0.07 0.00 -0.37 0.00 0.00 57.07 55.77 1k3g s TYR 55 Cb 0.07 -0.41 0.02 0.00 -0.40 0.00 0.00 41.96 41.24 1k3g s TYR 55 CO 0.66 -0.16 0.97 -1.54 -1.57 0.00 0.00 175.55 173.91 1k3g s SER 56 N -2.25 5.38 0.32 2.29 1.04 -1.26 -4.02 113.70 115.20 1k3g s SER 56 Ca -0.01 0.76 0.08 0.00 0.48 0.00 0.00 55.95 57.26 1k3g s SER 56 Cb -0.02 -1.63 0.82 0.00 0.10 0.00 0.00 66.02 65.29 1k3g s SER 56 CO -0.03 -1.25 1.77 1.05 0.98 0.00 0.00 173.24 175.76 1k3g h GLU 57 N -0.39 0.66 -0.09 4.02 9.09 -1.91 0.28 114.58 126.23 1k3g h GLU 57 Ca -0.45 -0.04 0.02 0.00 0.05 0.00 0.00 59.36 58.94 1k3g h GLU 57 Cb 1.27 -0.15 -0.02 0.00 -1.65 0.00 0.00 28.75 28.20 1k3g h GLU 57 CO 0.61 0.44 -0.06 1.05 0.05 0.00 0.00 179.01 181.10 1k3g h GLU 58 N 0.68 -0.05 -0.19 1.06 4.11 -1.95 0.24 114.58 118.48 1k3g h GLU 58 Ca 0.59 0.00 -0.05 0.00 0.07 0.00 0.00 59.36 59.97 1k3g h GLU 58 Cb 1.03 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.29 1k3g h GLU 58 CO -0.38 -0.04 -0.08 0.93 0.07 0.00 0.00 179.01 179.52 1k3g h GLU 59 N -0.05 0.39 -0.27 1.06 4.39 -1.46 0.22 114.58 118.85 1k3g h GLU 59 Ca 0.06 -0.16 0.00 0.00 0.34 0.00 0.00 59.36 59.60 1k3g h GLU 59 Cb 0.14 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.76 1k3g h GLU 59 CO -0.13 0.67 0.17 0.82 -1.16 0.00 0.00 179.01 179.39 1k3g h ILE 60 N 0.08 1.08 -0.12 3.13 2.04 -0.93 0.22 117.51 123.01 1k3g h ILE 60 Ca 0.04 -0.15 0.02 0.00 1.00 0.00 0.00 64.86 65.77 1k3g h ILE 60 Cb 0.55 0.69 -0.02 0.00 -0.74 0.00 0.00 36.82 37.31 1k3g h ILE 60 CO 0.02 0.07 0.01 0.25 0.00 0.00 0.00 178.15 178.51 1k3g h LEU 61 N 0.36 -0.02 -0.42 1.44 5.85 -0.38 0.59 115.31 122.72 1k3g h LEU 61 Ca 0.10 0.02 0.09 0.00 0.84 0.00 0.00 57.88 58.93 1k3g h LEU 61 Cb -0.03 0.04 -0.09 0.00 0.37 0.00 0.00 40.66 40.95 1k3g h LEU 61 CO -0.02 0.01 -0.16 -0.78 -0.34 0.00 0.00 178.44 177.14 1k3g h ASP 62 N 0.05 -0.57 0.09 1.25 1.82 -0.53 0.10 116.42 118.64 1k3g h ASP 62 Ca 0.05 0.15 0.01 0.00 -0.39 0.00 0.00 57.03 56.85 1k3g h ASP 62 Cb 0.06 0.33 -0.02 0.00 0.68 0.00 0.00 39.33 40.38 1k3g h ASP 62 CO -0.08 -0.20 -0.14 0.40 -1.61 0.00 0.00 179.24 177.61 1k3g h ILE 63 N -0.07 0.68 -0.67 2.25 2.04 -0.35 0.46 117.51 121.83 1k3g h ILE 63 Ca 0.21 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.17 1k3g h ILE 63 Cb 0.39 0.68 -0.08 0.00 -0.74 0.00 0.00 36.82 37.07 1k3g h ILE 63 CO -0.48 0.00 0.28 0.40 0.00 0.00 0.00 178.15 178.35 1k3g h ILE 64 N -0.28 0.76 -0.05 -0.67 2.04 -0.11 0.18 117.51 119.38 1k3g h ILE 64 Ca 0.02 -0.16 -0.16 0.00 1.00 0.00 0.00 64.86 65.56 1k3g h ILE 64 Cb 0.29 0.25 -0.01 0.00 -0.74 0.00 0.00 36.82 36.61 1k3g h ILE 64 CO -0.07 0.09 -0.67 -0.07 0.00 0.00 0.00 178.15 177.43 1k3g h LEU 65 N 0.47 0.26 -2.84 1.44 3.38 -0.26 -2.14 115.31 115.62 1k3g h LEU 65 Ca 0.35 -0.16 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1k3g h LEU 65 Cb 0.44 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.12 1k3g h LEU 65 CO -0.32 0.85 -0.07 0.59 0.09 0.00 0.00 178.44 179.57 1k3g n ASN 66 N -3.82 1.99 0.00 -0.43 3.02 0.16 -1.81 115.26 114.36 1k3g n ASN 66 Ca -0.03 -2.90 0.00 0.00 -0.03 0.00 0.00 54.58 51.62 1k3g n ASN 66 Cb 0.66 -0.39 0.00 0.00 -0.61 0.00 0.00 39.78 39.44 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 -1.20 0.61 0.00 7.41 0.00 0.59 -4.50 105.19 108.09 1k3g n GLY 67 Ca 0.13 -0.21 0.00 0.00 0.00 0.00 0.00 46.02 45.94 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 5.40 0.00 0.00 1.61 7.27 -0.32 -4.54 117.38 126.80 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 -0.11 1.50 0.25 1.69 0.00 -1.26 0.29 105.19 107.55 1k3g n GLY 69 Ca 0.00 0.39 0.14 0.00 0.00 0.00 0.00 46.02 46.55 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 -5.53 -0.02 0.00 -2.01 -3.44 103.07 92.07 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 1.03 -0.29 0.00 0.00 0.00 176.54 177.28 1k3g s MET 71 N -3.61 4.05 -0.12 4.80 0.00 0.15 -4.99 119.30 119.59 1k3g s MET 71 Ca 0.02 1.78 -0.30 0.00 0.00 0.00 0.00 55.69 57.19 1k3g s MET 71 Cb 0.09 -3.92 -0.01 0.00 0.00 0.00 0.00 34.83 30.98 1k3g s MET 71 CO 0.59 -0.97 1.11 -1.25 0.00 0.00 0.00 175.02 174.50 1k3g s PRO 72 N 4.08 4.35 0.33 4.11 0.04 -1.26 -1.18 135.00 145.47 1k3g s PRO 72 Ca 0.65 1.51 -0.29 0.00 0.04 0.00 0.00 61.00 62.91 1k3g s PRO 72 Cb -0.26 -3.59 -0.11 0.00 0.04 0.00 0.00 34.50 30.58 1k3g s PRO 72 CO 0.24 -0.46 1.54 0.41 0.04 0.00 0.00 177.00 178.78 1k3g n GLY 73 N 3.28 1.26 1.53 0.56 0.00 -1.26 -3.49 105.19 107.07 1k3g n GLY 73 Ca 0.11 0.40 0.00 0.00 0.00 0.00 0.00 46.02 46.53 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 1.49 0.89 0.44 -0.02 0.00 -0.75 -4.70 105.19 102.53 1k3g n GLY 74 Ca 0.06 -0.69 -0.18 0.00 0.00 0.00 0.00 46.02 45.20 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 0.18 -3.19 -0.61 2.04 -1.60 -3.40 117.51 110.92 1k3g h ILE 75 Ca 0.00 0.00 -0.55 0.00 1.00 0.00 0.00 64.86 65.31 1k3g h ILE 75 Cb 0.98 0.18 -0.03 0.00 -0.74 0.00 0.00 36.82 37.21 1k3g h ILE 75 CO 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 178.15 177.91 1k3g s ALA 76 N -6.00 3.71 0.14 1.87 0.00 -1.26 -5.11 121.76 115.11 1k3g s ALA 76 Ca -0.18 -0.53 -0.04 0.00 0.00 0.00 0.00 51.96 51.21 1k3g s ALA 76 Cb 0.04 -2.21 -0.03 0.00 0.00 0.00 0.00 23.12 20.92 1k3g s ALA 76 CO 0.62 0.52 0.14 0.15 0.00 0.00 0.00 175.76 177.18 1k3g s LYS 77 N -2.96 0.99 0.87 0.00 1.02 -1.26 -4.70 119.74 113.70 1k3g s LYS 77 Ca 0.43 -1.31 0.00 0.00 0.02 0.00 0.00 55.97 55.10 1k3g s LYS 77 Cb -0.11 0.29 0.00 0.00 -0.52 0.00 0.00 37.83 37.49 1k3g s LYS 77 CO 0.25 -0.31 0.00 0.41 -0.92 0.00 0.00 175.35 174.78 1k3g n GLY 78 N -0.12 -1.94 0.43 -3.33 0.00 -1.26 -4.04 105.19 94.93 1k3g n GLY 78 Ca -0.07 -1.36 0.25 0.00 0.00 0.00 0.00 46.02 44.83 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 -0.27 2.53 -0.80 4.61 0.00 -2.00 -1.07 119.26 122.26 1k3g h ALA 79 Ca 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 54.91 54.99 1k3g h ALA 79 Cb 0.10 0.05 -0.12 0.00 0.00 0.00 0.00 17.79 17.83 1k3g h ALA 79 CO 0.00 -0.93 -0.50 0.93 0.00 0.00 0.00 179.25 178.75 1k3g h GLU 80 N 0.00 -0.12 -0.27 0.00 3.07 -1.85 0.20 114.58 115.61 1k3g h GLU 80 Ca 0.32 0.01 0.02 0.00 -0.50 0.00 0.00 59.36 59.21 1k3g h GLU 80 Cb 1.47 0.03 -0.03 0.00 -0.84 0.00 0.00 28.75 29.38 1k3g h GLU 80 CO -0.00 -0.08 0.12 0.00 -1.40 0.00 0.00 179.01 177.64 1k3g h ALA 81 N 0.63 0.32 0.23 3.43 0.00 -1.35 0.14 119.26 122.66 1k3g h ALA 81 Ca 0.19 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1k3g h ALA 81 Cb 0.52 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.26 1k3g h ALA 81 CO -0.83 -0.28 -0.48 0.93 0.00 0.00 0.00 179.25 178.58 1k3g h GLU 82 N 0.25 -0.74 -0.45 0.00 5.08 -1.53 0.36 114.58 117.56 1k3g h GLU 82 Ca 0.12 0.05 0.06 0.00 -1.00 0.00 0.00 59.36 58.59 1k3g h GLU 82 Cb 0.06 0.17 -0.06 0.00 0.50 0.00 0.00 28.75 29.43 1k3g h GLU 82 CO -0.10 -0.49 0.13 0.00 -1.00 0.00 0.00 179.01 177.54 1k3g h ALA 83 N -0.74 0.51 0.25 3.43 0.00 -0.34 0.84 119.26 123.21 1k3g h ALA 83 Ca -0.02 0.07 0.01 0.00 0.00 0.00 0.00 54.91 54.97 1k3g h ALA 83 Cb 0.73 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.57 1k3g h ALA 83 CO -0.20 -0.27 -0.31 0.28 0.00 0.00 0.00 179.25 178.75 1k3g h VAL 84 N 0.28 0.35 -0.21 0.00 2.07 -0.59 0.24 116.25 118.39 1k3g h VAL 84 Ca 0.21 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.79 1k3g h VAL 84 Cb 0.24 0.35 -0.07 0.00 -1.52 0.00 0.00 31.29 30.30 1k3g h VAL 84 CO -0.25 0.00 -0.27 0.00 0.02 0.00 0.00 177.57 177.07 1k3g h ALA 85 N -0.02 -0.20 -0.63 1.67 0.00 -0.34 0.11 119.26 119.85 1k3g h ALA 85 Ca -0.00 0.06 -0.04 0.00 0.00 0.00 0.00 54.91 54.93 1k3g h ALA 85 Cb 0.58 0.54 -0.03 0.00 0.00 0.00 0.00 17.79 18.88 1k3g h ALA 85 CO -0.10 -0.71 0.24 0.00 0.00 0.00 0.00 179.25 178.69 1k3g h ALA 86 N 0.68 0.82 0.01 0.00 0.00 -0.65 0.31 119.26 120.43 1k3g h ALA 86 Ca 0.12 -0.18 0.01 0.00 0.00 0.00 0.00 54.91 54.87 1k3g h ALA 86 Cb 0.49 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1k3g h ALA 86 CO -0.38 0.44 -0.05 2.35 0.00 0.00 0.00 179.25 181.61 1k3g h TRP 87 N 0.88 -0.14 -0.26 0.00 7.01 -0.27 -0.87 115.95 122.31 1k3g h TRP 87 Ca 0.21 0.00 0.02 0.00 2.11 0.00 0.00 58.89 61.23 1k3g h TRP 87 Cb 0.22 0.06 -0.01 0.00 -2.10 0.00 0.00 29.16 27.32 1k3g h TRP 87 CO 0.01 -0.09 0.17 -0.07 -2.79 0.00 0.00 178.44 175.68 1k3g h LEU 88 N -0.10 0.24 -1.74 0.65 4.07 -0.21 0.41 115.31 118.62 1k3g h LEU 88 Ca 0.02 -0.00 -0.01 0.00 0.08 0.00 0.00 57.88 57.97 1k3g h LEU 88 Cb 0.12 -0.06 -0.01 0.00 1.08 0.00 0.00 40.66 41.80 1k3g h LEU 88 CO -0.05 0.17 0.10 0.00 -1.08 0.00 0.00 178.44 177.57 1k3g h ALA 89 N 1.85 1.80 0.05 1.53 0.00 0.94 -0.99 119.26 124.44 1k3g h ALA 89 Ca 0.10 -0.04 -0.24 0.00 0.00 0.00 0.00 54.91 54.73 1k3g h ALA 89 Cb 0.07 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 1k3g h ALA 89 CO -0.02 0.17 -1.04 1.05 0.00 0.00 0.00 179.25 179.40 1k3g h GLU 90 N 0.27 0.30 -6.29 0.00 4.11 -0.05 -3.44 114.58 109.48 1k3g h GLU 90 Ca 0.07 -0.39 -0.57 0.00 0.07 0.00 0.00 59.36 58.55 1k3g h GLU 90 Cb 0.03 0.13 -0.04 0.00 0.50 0.00 0.00 28.75 29.36 1k3g h GLU 90 CO -0.01 1.11 1.00 0.15 0.07 0.00 0.00 179.01 181.33 1k3g s LYS 91 N -3.01 3.97 0.00 1.06 1.02 -0.06 -5.02 119.74 117.70 1k3g s LYS 91 Ca -0.04 1.47 0.00 0.00 0.02 0.00 0.00 55.97 57.42 1k3g s LYS 91 Cb 0.08 -3.89 0.00 0.00 -0.52 0.00 0.00 37.83 33.50 1k3g s LYS 91 CO 0.86 -1.06 0.00 1.63 -0.92 0.00 0.00 175.35 175.87