#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 5.68 0.18 4.52 1.11 -1.26 -4.86 116.67 122.04 1k3g s ASP 23 Ca 0.00 -0.08 -0.26 0.00 0.18 0.00 0.00 52.55 52.39 1k3g s ASP 23 Cb 0.00 -2.54 0.05 0.00 1.07 0.00 0.00 42.92 41.49 1k3g s ASP 23 CO 0.00 -2.14 1.55 0.00 1.18 0.00 0.00 175.17 175.77 1k3g h ALA 24 N 12.59 -0.30 -0.36 5.23 0.00 -1.88 0.81 119.26 135.35 1k3g h ALA 24 Ca -0.25 0.16 0.05 0.00 0.00 0.00 0.00 54.91 54.87 1k3g h ALA 24 Cb 1.11 1.15 -0.05 0.00 0.00 0.00 0.00 17.79 20.00 1k3g h ALA 24 CO 1.25 -0.84 0.07 1.05 0.00 0.00 0.00 179.25 180.78 1k3g h GLU 25 N -0.08 0.19 -0.60 0.00 4.11 -1.91 0.13 114.58 116.41 1k3g h GLU 25 Ca 0.22 -0.01 0.05 0.00 0.07 0.00 0.00 59.36 59.68 1k3g h GLU 25 Cb 0.52 -0.04 -0.05 0.00 0.50 0.00 0.00 28.75 29.68 1k3g h GLU 25 CO -0.87 0.12 0.33 0.00 0.07 0.00 0.00 179.01 178.66 1k3g h ALA 26 N 1.27 0.79 0.38 1.06 0.00 -1.56 0.13 119.26 121.34 1k3g h ALA 26 Ca 0.17 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 1k3g h ALA 26 Cb 0.19 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1k3g h ALA 26 CO -0.22 0.01 -0.30 0.28 0.00 0.00 0.00 179.25 179.01 1k3g h VAL 27 N 0.62 0.38 -0.32 0.00 2.07 -0.26 -2.45 116.25 116.28 1k3g h VAL 27 Ca 0.26 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.85 1k3g h VAL 27 Cb 0.15 0.38 -0.06 0.00 -1.52 0.00 0.00 31.29 30.24 1k3g h VAL 27 CO -0.16 0.00 -0.05 0.58 0.02 0.00 0.00 177.57 177.96 1k3g h VAL 28 N -0.68 0.71 0.00 2.57 2.07 -0.38 0.22 116.25 120.75 1k3g h VAL 28 Ca -0.03 -0.01 0.00 0.00 0.82 0.00 0.00 66.70 67.47 1k3g h VAL 28 Cb 0.59 0.67 0.00 0.00 -1.52 0.00 0.00 31.29 31.03 1k3g h VAL 28 CO -0.01 0.01 0.33 1.56 0.02 0.00 0.00 177.57 179.48 1k3g h GLN 29 N 0.04 0.00 -0.05 1.57 1.08 -0.61 0.38 115.11 117.52 1k3g h GLN 29 Ca 0.16 0.00 -0.17 0.00 -1.45 0.00 0.00 58.65 57.19 1k3g h GLN 29 Cb 0.23 0.00 -0.35 0.00 -0.05 0.00 0.00 27.48 27.31 1k3g h GLN 29 CO -0.30 0.00 -0.98 1.04 -0.95 0.00 0.00 178.83 177.63 1k3g n GLN 30 N -2.22 0.37 0.00 1.46 1.13 0.54 -4.81 117.38 113.86 1k3g n GLN 30 Ca -0.01 -2.31 0.00 0.00 -1.94 0.00 0.00 57.00 52.74 1k3g n GLN 30 Cb 0.35 -0.35 0.00 0.00 0.11 0.00 0.00 30.24 30.35 1k3g n GLN 30 CO 0.00 0.00 0.00 1.63 -1.44 0.00 0.00 177.06 177.25 1k3g n LYS 31 N 0.20 0.00 -0.06 -1.09 5.02 0.02 -4.98 118.16 117.28 1k3g n LYS 31 Ca 0.08 0.00 -0.20 0.00 -2.02 0.00 0.00 58.31 56.17 1k3g n LYS 31 Cb 1.06 -0.02 -0.13 0.00 -0.02 0.00 0.00 35.03 35.93 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 -0.79 0.59 -1.42 0.00 -0.00 -1.47 0.78 117.51 115.20 1k3g h ILE 33 Ca -0.25 0.00 0.45 0.00 -0.00 0.00 0.00 64.86 65.06 1k3g h ILE 33 Cb 1.36 0.76 -0.11 0.00 -0.00 0.00 0.00 36.82 38.83 1k3g h ILE 33 CO -0.08 0.00 0.95 0.28 -0.00 0.00 0.00 178.15 179.30 1k3g h SER 34 N 0.00 0.19 0.00 2.16 0.02 -1.81 0.23 113.55 114.33 1k3g h SER 34 Ca 0.18 0.10 0.00 0.00 -0.84 0.00 0.00 61.79 61.23 1k3g h SER 34 Cb 0.82 0.09 0.00 0.00 0.14 0.00 0.00 62.40 63.45 1k3g h SER 34 CO -0.00 -0.12 -1.00 0.00 -1.14 0.00 0.00 176.83 174.57 1k3g n HIS 36 N -2.57 0.00 0.00 0.00 8.25 0.10 -0.14 115.22 120.86 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 -0.39 0.00 0.00 1.12 0.00 0.00 29.99 31.22 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 0.49 -0.83 0.49 -1.41 0.00 0.78 -0.86 105.19 103.86 1k3g n GLY 37 Ca 0.07 -1.46 0.37 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 1.05 -0.33 -0.02 0.00 -1.95 0.71 103.07 102.53 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 -0.30 -0.62 1.22 0.00 0.00 0.00 176.54 176.84 1k3g n ASP 39 N -4.56 1.43 -0.05 0.19 9.92 -1.26 -4.96 116.55 117.26 1k3g n ASP 39 Ca 0.36 -1.16 -0.01 0.00 -0.53 0.00 0.00 54.79 53.46 1k3g n ASP 39 Cb 1.44 0.59 -0.00 0.00 -0.64 0.00 0.00 41.12 42.50 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 -0.72 0.33 -0.43 0.64 4.77 0.24 -4.82 117.00 117.01 1k3g n LEU 40 Ca 0.08 0.02 0.14 0.00 -0.03 0.00 0.00 56.01 56.21 1k3g n LEU 40 Cb 0.40 -1.32 0.56 0.00 -2.33 0.00 0.00 43.42 40.72 1k3g n LEU 40 CO 0.33 -0.41 0.89 0.35 -1.33 0.00 0.00 177.39 177.22 1k3g n THR 41 N -2.61 0.02 -0.19 -5.08 -2.24 -1.13 -1.32 114.28 101.73 1k3g n THR 41 Ca -0.01 -0.23 0.00 0.00 -2.27 0.00 0.00 64.05 61.54 1k3g n THR 41 Cb 0.21 0.37 0.00 0.00 -2.10 0.00 0.00 70.33 68.81 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 1.15 -1.80 0.18 3.38 0.00 -0.04 -4.28 105.19 103.78 1k3g n GLY 42 Ca 0.19 -1.00 0.00 0.00 0.00 0.00 0.00 46.02 45.21 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 0.89 2.13 0.89 4.61 0.00 -1.12 -4.81 120.51 123.10 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 0.30 0.00 0.00 0.00 0.00 19.45 19.75 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 -1.19 2.36 -3.78 0.00 7.64 0.80 -4.94 113.62 114.50 1k3g n SER 44 Ca 0.00 -1.83 -0.10 0.00 1.01 0.00 0.00 58.87 57.96 1k3g n SER 44 Cb 0.00 -0.16 -0.05 0.00 -1.01 0.00 0.00 64.21 62.99 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 -1.69 -0.61 0.78 -0.43 0.00 -1.05 -4.93 121.76 113.83 1k3g s ALA 45 Ca 0.34 -0.40 -0.11 0.00 0.00 0.00 0.00 51.96 51.80 1k3g s ALA 45 Cb 0.19 0.78 0.06 0.00 0.00 0.00 0.00 23.12 24.15 1k3g s ALA 45 CO 0.28 -0.70 1.09 -1.25 0.00 0.00 0.00 175.76 175.18 1k3g s PRO 46 N -3.88 2.24 0.03 0.00 0.04 -1.26 -4.23 135.00 127.93 1k3g s PRO 46 Ca 0.09 1.10 -0.30 0.00 0.04 0.00 0.00 61.00 61.93 1k3g s PRO 46 Cb 0.01 -1.90 -0.05 0.00 0.04 0.00 0.00 34.50 32.60 1k3g s PRO 46 CO -0.05 -1.64 1.24 0.00 0.04 0.00 0.00 177.00 176.60 1k3g s ALA 47 N -2.93 3.46 -1.72 8.56 0.00 -1.26 -4.33 121.76 123.54 1k3g s ALA 47 Ca 0.61 0.83 0.14 0.00 0.00 0.00 0.00 51.96 53.54 1k3g s ALA 47 Cb -0.17 -3.49 0.14 0.00 0.00 0.00 0.00 23.12 19.60 1k3g s ALA 47 CO 0.56 -0.59 0.98 0.44 0.00 0.00 0.00 175.76 177.15 1k3g n ILE 48 N 4.19 0.08 -0.24 0.00 -5.35 -0.44 -4.67 119.36 112.94 1k3g n ILE 48 Ca 0.10 -0.54 0.03 0.00 -0.27 0.00 0.00 62.75 62.07 1k3g n ILE 48 Cb 0.46 1.23 0.08 0.00 -1.74 0.00 0.00 39.64 39.66 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 0.80 -0.27 -0.92 7.28 5.75 -0.52 -0.70 116.55 127.97 1k3g n ASP 49 Ca 0.09 1.13 0.05 0.00 -0.01 0.00 0.00 54.79 56.05 1k3g n ASP 49 Cb 0.36 -0.33 0.24 0.00 -1.03 0.00 0.00 41.12 40.36 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 -5.05 2.53 -0.30 0.11 2.85 -1.26 -3.58 118.16 113.46 1k3g n LYS 50 Ca 0.10 -2.91 0.09 0.00 -1.05 0.00 0.00 58.31 54.54 1k3g n LYS 50 Cb 0.32 -1.82 0.31 0.00 -0.65 0.00 0.00 35.03 33.19 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 1.47 1.68 0.00 0.58 0.00 -1.11 0.65 119.26 122.52 1k3g h ALA 51 Ca 0.06 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1k3g h ALA 51 Cb 1.49 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 19.11 1k3g h ALA 51 CO 0.26 0.09 0.09 0.78 0.00 0.00 0.00 179.25 180.47 1k3g h GLY 52 N 0.84 0.00 0.65 0.00 0.00 -1.59 0.22 103.07 103.19 1k3g h GLY 52 Ca 0.46 0.00 -0.36 0.00 0.00 0.00 0.00 47.33 47.42 1k3g h GLY 52 CO -0.22 0.00 -1.97 0.00 0.00 0.00 0.00 176.54 174.35 1k3g n ALA 53 N -1.88 0.89 -0.01 3.60 0.00 0.19 -4.43 120.51 118.86 1k3g n ALA 53 Ca -0.02 -0.58 -0.12 0.00 0.00 0.00 0.00 53.44 52.73 1k3g n ALA 53 Cb 0.14 -0.71 -0.06 0.00 0.00 0.00 0.00 19.45 18.82 1k3g n ALA 53 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 1k3g h ASN 54 N 0.07 0.13 -4.84 0.00 4.21 -0.62 -3.46 115.58 111.06 1k3g h ASN 54 Ca -0.41 -0.16 -0.17 0.00 1.21 0.00 0.00 56.30 56.77 1k3g h ASN 54 Cb 2.04 -0.03 -0.22 0.00 -1.12 0.00 0.00 38.32 38.99 1k3g h ASN 54 CO 0.09 0.25 -0.66 -0.31 -1.29 0.00 0.00 177.43 175.52 1k3g s TYR 55 N -5.56 0.18 0.73 1.19 2.02 0.57 -5.11 117.35 111.37 1k3g s TYR 55 Ca -0.14 -0.38 -0.10 0.00 -0.37 0.00 0.00 57.07 56.08 1k3g s TYR 55 Cb 0.06 -0.14 0.05 0.00 -0.40 0.00 0.00 41.96 41.53 1k3g s TYR 55 CO 0.68 -0.19 1.08 -1.12 -1.57 0.00 0.00 175.55 174.44 1k3g s SER 56 N -1.28 5.01 0.29 2.29 0.01 -1.26 -4.01 113.70 114.75 1k3g s SER 56 Ca -0.14 0.82 0.04 0.00 1.31 0.00 0.00 55.95 57.98 1k3g s SER 56 Cb -0.08 -1.50 0.75 0.00 0.21 0.00 0.00 66.02 65.39 1k3g s SER 56 CO -0.00 -1.56 1.68 1.05 0.41 0.00 0.00 173.24 174.82 1k3g h GLU 57 N -0.72 0.32 -0.58 12.44 9.09 -1.92 0.66 114.58 133.87 1k3g h GLU 57 Ca -0.45 -0.02 0.08 0.00 0.05 0.00 0.00 59.36 59.01 1k3g h GLU 57 Cb 1.29 -0.07 -0.06 0.00 -1.65 0.00 0.00 28.75 28.26 1k3g h GLU 57 CO 0.63 0.21 0.25 1.49 0.05 0.00 0.00 179.01 181.64 1k3g h GLU 58 N 0.33 0.44 -0.01 1.06 4.81 -1.93 0.24 114.58 119.52 1k3g h GLU 58 Ca 0.57 -0.03 -0.01 0.00 -0.13 0.00 0.00 59.36 59.76 1k3g h GLU 58 Cb 1.13 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 30.41 1k3g h GLU 58 CO -0.58 0.29 -0.05 0.93 -0.73 0.00 0.00 179.01 178.88 1k3g h GLU 59 N 0.45 0.05 -0.73 1.92 4.39 -1.32 -2.28 114.58 117.06 1k3g h GLU 59 Ca 0.28 -0.04 0.01 0.00 0.34 0.00 0.00 59.36 59.95 1k3g h GLU 59 Cb 0.29 0.01 -0.04 0.00 -0.10 0.00 0.00 28.75 28.91 1k3g h GLU 59 CO -0.25 0.71 0.48 0.82 -1.16 0.00 0.00 179.01 179.61 1k3g h ILE 60 N -0.60 1.19 -0.09 3.13 2.04 -0.80 -0.29 117.51 122.10 1k3g h ILE 60 Ca -0.00 -0.35 0.04 0.00 1.00 0.00 0.00 64.86 65.55 1k3g h ILE 60 Cb 0.71 0.12 -0.04 0.00 -0.74 0.00 0.00 36.82 36.87 1k3g h ILE 60 CO 0.01 0.18 -0.16 0.25 0.00 0.00 0.00 178.15 178.43 1k3g h LEU 61 N 0.99 -0.48 -0.50 1.44 5.85 -0.57 0.72 115.31 122.76 1k3g h LEU 61 Ca 0.27 0.08 0.10 0.00 0.84 0.00 0.00 57.88 59.16 1k3g h LEU 61 Cb -0.11 0.22 -0.08 0.00 0.37 0.00 0.00 40.66 41.06 1k3g h LEU 61 CO -0.06 -0.21 0.02 -0.78 -0.34 0.00 0.00 178.44 177.08 1k3g h ASP 62 N -0.22 -0.17 0.27 1.25 1.82 -0.69 0.11 116.42 118.79 1k3g h ASP 62 Ca 0.08 0.11 -0.00 0.00 -0.39 0.00 0.00 57.03 56.83 1k3g h ASP 62 Cb 0.33 0.19 -0.01 0.00 0.68 0.00 0.00 39.33 40.52 1k3g h ASP 62 CO -0.22 -0.05 -0.23 0.40 -1.61 0.00 0.00 179.24 177.53 1k3g h ILE 63 N 0.14 0.51 -0.70 2.25 2.04 -0.39 0.23 117.51 121.59 1k3g h ILE 63 Ca 0.25 0.00 0.15 0.00 1.00 0.00 0.00 64.86 66.26 1k3g h ILE 63 Cb 0.38 0.51 -0.10 0.00 -0.74 0.00 0.00 36.82 36.87 1k3g h ILE 63 CO -0.40 0.00 0.17 0.40 0.00 0.00 0.00 178.15 178.31 1k3g h ILE 64 N -0.52 0.55 -0.82 -0.67 2.04 -0.25 0.98 117.51 118.82 1k3g h ILE 64 Ca -0.01 -0.09 -0.04 0.00 1.00 0.00 0.00 64.86 65.71 1k3g h ILE 64 Cb 0.46 0.26 -0.04 0.00 -0.74 0.00 0.00 36.82 36.76 1k3g h ILE 64 CO -0.02 0.05 0.35 -0.07 0.00 0.00 0.00 178.15 178.46 1k3g h LEU 65 N 0.27 1.11 -2.82 1.44 3.38 -0.12 -1.34 115.31 117.23 1k3g h LEU 65 Ca 0.39 -0.16 -0.04 0.00 0.09 0.00 0.00 57.88 58.16 1k3g h LEU 65 Cb 0.64 -0.29 -0.08 0.00 0.09 0.00 0.00 40.66 41.01 1k3g h LEU 65 CO -0.48 0.97 -0.48 0.59 0.09 0.00 0.00 178.44 179.13 1k3g n ASN 66 N -4.28 1.43 0.00 -0.43 3.02 0.74 -1.91 115.26 113.83 1k3g n ASN 66 Ca 0.08 -2.93 0.00 0.00 -0.03 0.00 0.00 54.58 51.69 1k3g n ASN 66 Cb 0.17 -0.39 0.00 0.00 -0.61 0.00 0.00 39.78 38.95 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 -0.66 0.34 0.00 7.41 0.00 0.19 -4.76 105.19 107.71 1k3g n GLY 67 Ca 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 2.50 0.00 0.00 1.61 7.27 -0.57 -4.51 117.38 123.68 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 -0.46 0.95 0.24 1.69 0.00 -1.26 0.36 105.19 106.70 1k3g n GLY 69 Ca 0.00 0.29 0.10 0.00 0.00 0.00 0.00 46.02 46.40 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 -5.16 -0.02 0.00 -2.01 -3.43 103.07 92.45 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 0.98 -0.29 0.00 0.00 0.00 176.54 177.23 1k3g s MET 71 N -4.07 4.22 0.05 4.80 0.00 0.16 -4.95 119.30 119.51 1k3g s MET 71 Ca -0.02 1.94 -0.30 0.00 0.00 0.00 0.00 55.69 57.31 1k3g s MET 71 Cb 0.13 -3.84 -0.18 0.00 0.00 0.00 0.00 34.83 30.94 1k3g s MET 71 CO 0.63 -0.75 1.51 -1.00 0.00 0.00 0.00 175.02 175.41 1k3g h PRO 72 N 8.76 -0.72 0.00 4.11 0.13 -1.84 -1.52 132.00 140.93 1k3g h PRO 72 Ca -0.34 0.05 0.00 0.00 -0.87 0.00 0.00 66.00 64.84 1k3g h PRO 72 Cb 1.15 0.16 0.00 0.00 0.13 0.00 0.00 31.00 32.44 1k3g h PRO 72 CO 0.95 -0.44 0.00 0.41 -0.23 0.00 0.00 178.00 178.69 1k3g n GLY 73 N -1.14 3.27 2.40 1.56 0.00 -1.26 -4.25 105.19 105.75 1k3g n GLY 73 Ca -0.12 -1.78 -0.15 0.00 0.00 0.00 0.00 46.02 43.96 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 -0.74 1.09 0.41 -0.02 0.00 -0.51 -4.68 105.19 100.75 1k3g n GLY 74 Ca 0.00 -0.30 -0.13 0.00 0.00 0.00 0.00 46.02 45.59 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 0.13 -2.81 -0.61 2.04 -1.86 -3.39 117.51 111.01 1k3g h ILE 75 Ca -0.32 0.00 -0.59 0.00 1.00 0.00 0.00 64.86 64.95 1k3g h ILE 75 Cb 1.05 0.13 -0.05 0.00 -0.74 0.00 0.00 36.82 37.20 1k3g h ILE 75 CO 0.44 0.00 -0.53 0.00 0.00 0.00 0.00 178.15 178.06 1k3g s ALA 76 N -5.87 3.79 0.02 1.87 0.00 -1.26 -5.10 121.76 115.20 1k3g s ALA 76 Ca -0.16 -1.03 -0.08 0.00 0.00 0.00 0.00 51.96 50.70 1k3g s ALA 76 Cb 0.09 -1.61 -0.00 0.00 0.00 0.00 0.00 23.12 21.60 1k3g s ALA 76 CO 0.64 0.64 0.14 0.15 0.00 0.00 0.00 175.76 177.33 1k3g s LYS 77 N -2.85 0.55 2.73 0.00 -0.14 -1.26 -4.41 119.74 114.35 1k3g s LYS 77 Ca 0.33 -0.51 0.00 0.00 -1.36 0.00 0.00 55.97 54.43 1k3g s LYS 77 Cb -0.11 0.23 0.00 0.00 -1.68 0.00 0.00 37.83 36.26 1k3g s LYS 77 CO 0.26 -0.14 0.00 0.41 -0.76 0.00 0.00 175.35 175.12 1k3g n GLY 78 N 1.16 -0.29 0.43 -3.33 0.00 -1.26 -3.85 105.19 98.05 1k3g n GLY 78 Ca -0.21 -1.05 0.26 0.00 0.00 0.00 0.00 46.02 45.01 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 -0.40 2.38 -0.16 4.61 0.00 -2.00 0.38 119.26 124.08 1k3g h ALA 79 Ca 0.00 0.05 0.02 0.00 0.00 0.00 0.00 54.91 54.99 1k3g h ALA 79 Cb 0.00 0.05 -0.05 0.00 0.00 0.00 0.00 17.79 17.80 1k3g h ALA 79 CO 0.00 -0.80 -0.36 1.49 0.00 0.00 0.00 179.25 179.58 1k3g h GLU 80 N 0.31 -0.32 -0.57 0.00 4.81 -1.92 0.11 114.58 117.00 1k3g h GLU 80 Ca 0.61 0.02 0.01 0.00 -0.13 0.00 0.00 59.36 59.87 1k3g h GLU 80 Cb 1.70 0.07 -0.03 0.00 0.63 0.00 0.00 28.75 31.12 1k3g h GLU 80 CO -0.27 -0.21 0.38 0.00 -0.73 0.00 0.00 179.01 178.17 1k3g h ALA 81 N -0.61 0.72 -0.10 2.92 0.00 -0.40 -0.97 119.26 120.82 1k3g h ALA 81 Ca 0.03 -0.04 0.04 0.00 0.00 0.00 0.00 54.91 54.94 1k3g h ALA 81 Cb 0.42 -0.23 -0.05 0.00 0.00 0.00 0.00 17.79 17.93 1k3g h ALA 81 CO -0.33 0.16 -0.17 0.93 0.00 0.00 0.00 179.25 179.84 1k3g h GLU 82 N 0.77 -0.22 0.06 0.00 5.08 -1.06 0.91 114.58 120.12 1k3g h GLU 82 Ca 0.21 0.02 0.01 0.00 -1.00 0.00 0.00 59.36 58.59 1k3g h GLU 82 Cb -0.09 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.20 1k3g h GLU 82 CO -0.04 -0.15 -0.10 0.00 -1.00 0.00 0.00 179.01 177.71 1k3g h ALA 83 N 0.78 -0.16 -0.20 3.43 0.00 -0.50 -0.46 119.26 122.14 1k3g h ALA 83 Ca 0.09 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 55.03 1k3g h ALA 83 Cb 0.35 0.16 -0.07 0.00 0.00 0.00 0.00 17.79 18.23 1k3g h ALA 83 CO -0.23 -0.61 -0.41 0.28 0.00 0.00 0.00 179.25 178.27 1k3g h VAL 84 N -0.21 0.16 -0.20 0.00 2.07 -0.84 0.72 116.25 117.95 1k3g h VAL 84 Ca 0.02 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.59 1k3g h VAL 84 Cb 0.22 0.16 -0.06 0.00 -1.52 0.00 0.00 31.29 30.09 1k3g h VAL 84 CO -0.06 0.00 -0.17 0.00 0.02 0.00 0.00 177.57 177.36 1k3g h ALA 85 N 0.24 -0.03 -0.14 1.67 0.00 -0.56 0.14 119.26 120.56 1k3g h ALA 85 Ca 0.09 0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.08 1k3g h ALA 85 Cb 0.61 0.36 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 1k3g h ALA 85 CO -0.43 -0.60 0.09 0.00 0.00 0.00 0.00 179.25 178.31 1k3g h ALA 86 N 0.93 0.18 -0.73 0.00 0.00 -0.77 0.17 119.26 119.05 1k3g h ALA 86 Ca 0.12 -0.01 0.07 0.00 0.00 0.00 0.00 54.91 55.09 1k3g h ALA 86 Cb 0.35 -0.06 -0.06 0.00 0.00 0.00 0.00 17.79 18.03 1k3g h ALA 86 CO -0.30 -0.34 0.42 2.35 0.00 0.00 0.00 179.25 181.38 1k3g h TRP 87 N 0.19 0.76 -0.61 0.00 7.01 -0.56 -0.06 115.95 122.69 1k3g h TRP 87 Ca 0.05 0.03 -0.04 0.00 2.11 0.00 0.00 58.89 61.04 1k3g h TRP 87 Cb -0.02 -0.24 -0.03 0.00 -2.10 0.00 0.00 29.16 26.78 1k3g h TRP 87 CO -0.07 0.36 0.23 -0.07 -2.79 0.00 0.00 178.44 176.10 1k3g h LEU 88 N 0.75 0.85 -1.19 0.65 -0.00 -0.24 -1.38 115.31 114.76 1k3g h LEU 88 Ca 0.33 -0.18 0.11 0.00 -0.00 0.00 0.00 57.88 58.14 1k3g h LEU 88 Cb 0.22 -0.22 -0.07 0.00 -0.00 0.00 0.00 40.66 40.59 1k3g h LEU 88 CO -0.19 0.80 0.58 0.00 -0.00 0.00 0.00 178.44 179.63 1k3g h ALA 89 N 1.08 1.66 -0.14 1.53 0.00 0.41 0.86 119.26 124.66 1k3g h ALA 89 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1k3g h ALA 89 Cb 0.22 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1k3g h ALA 89 CO -0.01 0.13 0.00 0.39 0.00 0.00 0.00 179.25 179.76 1k3g n GLU 90 N -4.55 1.50 -4.36 0.00 -0.58 -0.14 -4.67 120.64 107.85 1k3g n GLU 90 Ca 0.16 -0.59 -0.33 0.00 -0.42 0.00 0.00 57.16 55.98 1k3g n GLU 90 Cb 0.35 -1.29 -0.16 0.00 -0.57 0.00 0.00 31.44 29.78 1k3g n GLU 90 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 1k3g s LYS 91 N -1.66 3.08 0.00 3.49 -0.14 0.29 -5.02 119.74 119.78 1k3g s LYS 91 Ca 0.11 -0.80 0.00 0.00 -1.36 0.00 0.00 55.97 53.92 1k3g s LYS 91 Cb 0.06 -2.58 0.00 0.00 -1.68 0.00 0.00 37.83 33.63 1k3g s LYS 91 CO 0.06 -0.10 0.00 1.63 -0.76 0.00 0.00 175.35 176.18