#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 6.08 -0.01 4.52 -1.08 -1.26 -5.07 116.67 119.84 1k3g s ASP 23 Ca 0.00 0.10 -0.06 0.00 -0.52 0.00 0.00 52.55 52.07 1k3g s ASP 23 Cb 0.00 -1.77 -0.02 0.00 -1.46 0.00 0.00 42.92 39.67 1k3g s ASP 23 CO 0.00 0.09 -0.12 0.00 0.52 0.00 0.00 175.17 175.66 1k3g n ALA 24 N -0.27 2.04 -0.20 3.66 0.00 -1.26 -4.55 120.51 119.92 1k3g n ALA 24 Ca -0.07 -0.29 -0.04 0.00 0.00 0.00 0.00 53.44 53.04 1k3g n ALA 24 Cb 0.53 0.13 0.06 0.00 0.00 0.00 0.00 19.45 20.17 1k3g n ALA 24 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1k3g h GLU 25 N -0.33 0.66 -0.58 0.00 5.08 -1.96 -0.62 114.58 116.82 1k3g h GLU 25 Ca 0.00 -0.04 -0.03 0.00 -1.00 0.00 0.00 59.36 58.29 1k3g h GLU 25 Cb 0.33 -0.15 -0.03 0.00 0.50 0.00 0.00 28.75 29.41 1k3g h GLU 25 CO 0.00 0.43 0.24 0.00 -1.00 0.00 0.00 179.01 178.68 1k3g h ALA 26 N 1.28 1.34 0.52 3.43 0.00 -1.97 0.15 119.26 124.00 1k3g h ALA 26 Ca 0.25 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 1k3g h ALA 26 Cb 0.07 -0.23 0.01 0.00 0.00 0.00 0.00 17.79 17.63 1k3g h ALA 26 CO -0.13 0.50 -0.25 0.28 0.00 0.00 0.00 179.25 179.65 1k3g h VAL 27 N 0.82 0.45 -0.47 0.00 2.07 -1.56 -2.68 116.25 114.88 1k3g h VAL 27 Ca 0.20 -0.22 0.09 0.00 0.82 0.00 0.00 66.70 67.58 1k3g h VAL 27 Cb 0.15 0.54 -0.07 0.00 -1.52 0.00 0.00 31.29 30.38 1k3g h VAL 27 CO -0.02 0.04 0.03 0.58 0.02 0.00 0.00 177.57 178.21 1k3g h VAL 28 N -0.85 0.67 -0.10 2.57 2.07 -0.71 0.17 116.25 120.06 1k3g h VAL 28 Ca -0.07 -0.05 0.03 0.00 0.82 0.00 0.00 66.70 67.43 1k3g h VAL 28 Cb 0.60 0.51 -0.00 0.00 -1.52 0.00 0.00 31.29 30.87 1k3g h VAL 28 CO 0.12 0.03 0.52 1.56 0.02 0.00 0.00 177.57 179.81 1k3g h GLN 29 N 0.15 0.00 -1.16 1.57 1.08 -0.65 -0.17 115.11 115.93 1k3g h GLN 29 Ca 0.24 0.00 -0.38 0.00 -1.45 0.00 0.00 58.65 57.06 1k3g h GLN 29 Cb 0.34 0.00 -0.34 0.00 -0.05 0.00 0.00 27.48 27.43 1k3g h GLN 29 CO -0.37 0.00 -1.01 0.94 -0.95 0.00 0.00 178.83 177.44 1k3g n GLN 30 N -2.94 1.07 0.00 1.46 -0.06 0.45 -4.77 117.38 112.59 1k3g n GLN 30 Ca 0.01 -2.98 0.00 0.00 -2.00 0.00 0.00 57.00 52.03 1k3g n GLN 30 Cb 0.59 -1.26 0.00 0.00 -4.06 0.00 0.00 30.24 25.50 1k3g n GLN 30 CO 0.00 0.00 0.00 1.63 -0.20 0.00 0.00 177.06 178.49 1k3g n LYS 31 N 0.06 0.00 -0.14 3.69 5.02 -0.42 -4.94 118.16 121.43 1k3g n LYS 31 Ca 0.14 0.00 -0.29 0.00 -2.02 0.00 0.00 58.31 56.14 1k3g n LYS 31 Cb 0.75 0.00 -0.10 0.00 -0.02 0.00 0.00 35.03 35.66 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 0.53 -1.60 0.00 -0.00 -1.41 0.42 117.51 114.46 1k3g h ILE 33 Ca -0.66 0.00 0.48 0.00 -0.00 0.00 0.00 64.86 64.68 1k3g h ILE 33 Cb 1.57 0.85 -0.09 0.00 -0.00 0.00 0.00 36.82 39.15 1k3g h ILE 33 CO -0.40 0.00 1.11 -1.28 -0.00 0.00 0.00 178.15 177.58 1k3g h SER 34 N 0.00 0.10 0.00 2.16 0.87 -1.80 0.14 113.55 115.02 1k3g h SER 34 Ca 0.09 0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.70 1k3g h SER 34 Cb 0.49 0.05 0.00 0.00 -0.44 0.00 0.00 62.40 62.49 1k3g h SER 34 CO -0.00 -0.07 -0.85 0.00 -0.53 0.00 0.00 176.83 175.38 1k3g n HIS 36 N -2.56 0.03 0.00 0.00 8.25 -0.04 -0.22 115.22 120.69 1k3g n HIS 36 Ca 0.00 0.01 0.00 0.00 -0.26 0.00 0.00 57.72 57.47 1k3g n HIS 36 Cb 0.42 -0.52 0.00 0.00 1.12 0.00 0.00 29.99 31.01 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 0.01 -0.64 0.35 -1.41 0.00 0.50 -0.89 105.19 103.11 1k3g n GLY 37 Ca 0.03 -1.48 0.27 0.00 0.00 0.00 0.00 46.02 44.85 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 2.03 0.13 -0.02 0.00 -1.95 0.67 103.07 103.93 1k3g h GLY 38 Ca 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 47.33 47.13 1k3g h GLY 38 CO 0.00 -0.56 -0.50 1.22 0.00 0.00 0.00 176.54 176.70 1k3g n ASP 39 N -5.06 1.10 -0.11 0.19 9.92 -1.26 -4.94 116.55 116.38 1k3g n ASP 39 Ca 0.34 -0.88 -0.01 0.00 -0.53 0.00 0.00 54.79 53.71 1k3g n ASP 39 Cb 1.11 0.40 -0.01 0.00 -0.64 0.00 0.00 41.12 41.98 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 -0.89 0.27 -0.17 0.64 4.77 0.23 -4.84 117.00 117.01 1k3g n LEU 40 Ca 0.08 0.04 0.15 0.00 -0.03 0.00 0.00 56.01 56.25 1k3g n LEU 40 Cb 0.37 -1.41 0.79 0.00 -2.33 0.00 0.00 43.42 40.84 1k3g n LEU 40 CO 0.32 -0.45 1.02 0.35 -1.33 0.00 0.00 177.39 177.30 1k3g n THR 41 N -2.58 0.00 -0.00 -5.08 -2.24 -1.17 -1.83 114.28 101.38 1k3g n THR 41 Ca -0.01 -0.09 0.00 0.00 -2.27 0.00 0.00 64.05 61.68 1k3g n THR 41 Cb 0.23 -0.15 0.00 0.00 -2.10 0.00 0.00 70.33 68.32 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 1.06 -1.59 0.08 3.38 0.00 -0.07 -4.31 105.19 103.74 1k3g n GLY 42 Ca 0.22 -1.11 0.00 0.00 0.00 0.00 0.00 46.02 45.13 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 0.70 2.04 1.16 4.61 0.00 -1.15 -4.79 120.51 123.08 1k3g n ALA 43 Ca 0.00 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.54 1k3g n ALA 43 Cb 0.00 0.00 0.35 0.00 0.00 0.00 0.00 19.45 19.80 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 -1.07 1.78 -3.85 0.00 2.88 0.70 -4.95 113.62 109.11 1k3g n SER 44 Ca 0.00 -1.74 -0.08 0.00 -1.33 0.00 0.00 58.87 55.72 1k3g n SER 44 Cb 0.00 -0.12 -0.03 0.00 -0.75 0.00 0.00 64.21 63.31 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 -1.76 -1.04 0.74 -1.46 0.00 -1.16 -4.93 121.76 112.15 1k3g s ALA 45 Ca 0.32 -0.36 -0.12 0.00 0.00 0.00 0.00 51.96 51.81 1k3g s ALA 45 Cb 0.17 0.89 0.04 0.00 0.00 0.00 0.00 23.12 24.23 1k3g s ALA 45 CO 0.26 -0.97 1.09 -1.25 0.00 0.00 0.00 175.76 174.90 1k3g s PRO 46 N -3.92 2.42 -0.00 0.00 0.04 -1.26 -4.29 135.00 127.98 1k3g s PRO 46 Ca 0.12 1.22 -0.30 0.00 0.04 0.00 0.00 61.00 62.08 1k3g s PRO 46 Cb -0.04 -1.91 -0.05 0.00 0.04 0.00 0.00 34.50 32.54 1k3g s PRO 46 CO 0.05 -1.52 1.26 0.00 0.04 0.00 0.00 177.00 176.83 1k3g s ALA 47 N -2.77 3.49 -1.81 8.56 0.00 -1.26 -4.37 121.76 123.61 1k3g s ALA 47 Ca 0.62 0.78 0.15 0.00 0.00 0.00 0.00 51.96 53.51 1k3g s ALA 47 Cb -0.18 -3.52 0.16 0.00 0.00 0.00 0.00 23.12 19.58 1k3g s ALA 47 CO 0.52 -0.71 1.03 0.44 0.00 0.00 0.00 175.76 177.05 1k3g n ILE 48 N 4.41 0.14 -0.28 0.00 -5.35 -0.84 -4.63 119.36 112.80 1k3g n ILE 48 Ca 0.11 -0.57 0.06 0.00 -0.27 0.00 0.00 62.75 62.08 1k3g n ILE 48 Cb 0.45 1.21 0.13 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 0.86 -0.26 -1.81 7.28 5.75 -0.76 -0.60 116.55 127.01 1k3g n ASP 49 Ca 0.10 1.35 -0.18 0.00 -0.01 0.00 0.00 54.79 56.05 1k3g n ASP 49 Cb 0.39 -0.42 0.16 0.00 -1.03 0.00 0.00 41.12 40.23 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 -5.26 2.25 -0.01 0.11 2.85 -1.26 -3.74 118.16 113.10 1k3g n LYS 50 Ca 0.13 -3.22 -0.10 0.00 -1.05 0.00 0.00 58.31 54.07 1k3g n LYS 50 Cb 0.42 -2.06 -0.05 0.00 -0.65 0.00 0.00 35.03 32.69 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 1.25 0.13 0.00 0.58 0.00 -1.09 -2.36 119.26 117.76 1k3g h ALA 51 Ca 0.45 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.37 1k3g h ALA 51 Cb 1.97 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.77 1k3g h ALA 51 CO 0.87 -0.41 0.25 0.78 0.00 0.00 0.00 179.25 180.75 1k3g h GLY 52 N 0.10 0.00 1.06 0.00 0.00 -1.43 -0.14 103.07 102.66 1k3g h GLY 52 Ca 0.05 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.28 1k3g h GLY 52 CO -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 176.54 176.44 1k3g h ALA 53 N 1.41 0.74 0.00 3.60 0.00 -1.57 -3.39 119.26 120.05 1k3g h ALA 53 Ca 0.00 -0.32 -0.27 0.00 0.00 0.00 0.00 54.91 54.32 1k3g h ALA 53 Cb 0.51 -0.20 -0.04 0.00 0.00 0.00 0.00 17.79 18.06 1k3g h ALA 53 CO 0.00 0.61 -1.84 0.09 0.00 0.00 0.00 179.25 178.10 1k3g n ASN 54 N -4.21 1.48 -4.87 0.00 3.02 -0.44 -5.00 115.26 105.24 1k3g n ASN 54 Ca 0.02 0.25 -0.33 0.00 -0.03 0.00 0.00 54.58 54.49 1k3g n ASN 54 Cb 0.36 -0.60 -0.05 0.00 -0.61 0.00 0.00 39.78 38.88 1k3g n ASN 54 CO 0.00 0.00 0.00 -0.31 -2.62 0.00 0.00 177.26 174.33 1k3g s TYR 55 N -2.43 3.51 0.44 3.10 2.02 -0.19 -5.11 117.35 118.69 1k3g s TYR 55 Ca -0.27 0.81 0.04 0.00 -0.37 0.00 0.00 57.07 57.28 1k3g s TYR 55 Cb 0.09 -2.19 0.01 0.00 -0.40 0.00 0.00 41.96 39.47 1k3g s TYR 55 CO 0.35 0.40 0.63 0.45 -1.57 0.00 0.00 175.55 175.80 1k3g s SER 56 N -2.11 5.68 0.30 2.29 0.15 -1.26 -3.84 113.70 114.91 1k3g s SER 56 Ca 0.40 -0.06 0.05 0.00 0.70 0.00 0.00 55.95 57.05 1k3g s SER 56 Cb -0.13 -1.10 0.79 0.00 -1.71 0.00 0.00 66.02 63.88 1k3g s SER 56 CO 0.21 -0.77 1.65 1.05 1.20 0.00 0.00 173.24 176.58 1k3g h GLU 57 N 0.48 0.23 -0.27 5.44 9.09 -1.92 0.14 114.58 127.77 1k3g h GLU 57 Ca -0.44 -0.01 0.05 0.00 0.05 0.00 0.00 59.36 59.01 1k3g h GLU 57 Cb 1.27 -0.05 -0.04 0.00 -1.65 0.00 0.00 28.75 28.28 1k3g h GLU 57 CO 0.52 0.15 -0.00 1.49 0.05 0.00 0.00 179.01 181.22 1k3g h GLU 58 N 0.23 0.07 -0.06 1.06 4.81 -1.94 0.18 114.58 118.94 1k3g h GLU 58 Ca 0.59 -0.00 -0.17 0.00 -0.13 0.00 0.00 59.36 59.65 1k3g h GLU 58 Cb 1.24 -0.02 0.01 0.00 0.63 0.00 0.00 28.75 30.61 1k3g h GLU 58 CO -0.65 0.05 -0.61 0.93 -0.73 0.00 0.00 179.01 178.00 1k3g h GLU 59 N 0.08 0.51 -0.47 1.92 4.39 -1.26 -1.99 114.58 117.77 1k3g h GLU 59 Ca 0.13 -0.48 0.00 0.00 0.34 0.00 0.00 59.36 59.35 1k3g h GLU 59 Cb 0.17 0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 28.91 1k3g h GLU 59 CO -0.22 1.11 0.29 0.82 -1.16 0.00 0.00 179.01 179.86 1k3g h ILE 60 N 0.09 1.14 -0.19 3.13 2.04 -0.72 0.12 117.51 123.11 1k3g h ILE 60 Ca -0.06 -0.29 0.04 0.00 1.00 0.00 0.00 64.86 65.55 1k3g h ILE 60 Cb 1.28 0.49 -0.04 0.00 -0.74 0.00 0.00 36.82 37.81 1k3g h ILE 60 CO 0.12 0.14 -0.08 0.25 0.00 0.00 0.00 178.15 178.58 1k3g h LEU 61 N 0.62 -0.26 -0.40 1.44 5.85 -0.61 0.51 115.31 122.46 1k3g h LEU 61 Ca 0.17 0.07 0.07 0.00 0.84 0.00 0.00 57.88 59.03 1k3g h LEU 61 Cb -0.03 0.16 -0.06 0.00 0.37 0.00 0.00 40.66 41.09 1k3g h LEU 61 CO -0.03 -0.10 0.01 -0.78 -0.34 0.00 0.00 178.44 177.19 1k3g h ASP 62 N -0.05 -0.14 0.37 1.25 1.82 -0.81 0.71 116.42 119.57 1k3g h ASP 62 Ca 0.10 0.09 -0.00 0.00 -0.39 0.00 0.00 57.03 56.83 1k3g h ASP 62 Cb 0.20 0.15 -0.00 0.00 0.68 0.00 0.00 39.33 40.36 1k3g h ASP 62 CO -0.23 -0.03 -0.02 0.40 -1.61 0.00 0.00 179.24 177.75 1k3g h ILE 63 N 0.12 0.12 0.09 2.25 2.04 0.25 0.34 117.51 122.72 1k3g h ILE 63 Ca 0.20 -0.25 -0.16 0.00 1.00 0.00 0.00 64.86 65.65 1k3g h ILE 63 Cb 0.27 1.21 0.02 0.00 -0.74 0.00 0.00 36.82 37.58 1k3g h ILE 63 CO -0.32 0.02 -0.67 0.40 0.00 0.00 0.00 178.15 177.58 1k3g h ILE 64 N 0.00 1.51 -0.00 -0.67 2.04 0.71 -2.96 117.51 118.14 1k3g h ILE 64 Ca -0.00 -2.37 -0.18 0.00 1.00 0.00 0.00 64.86 63.31 1k3g h ILE 64 Cb 0.21 3.03 -0.02 0.00 -0.74 0.00 0.00 36.82 39.30 1k3g h ILE 64 CO 0.00 0.67 -0.81 -0.07 0.00 0.00 0.00 178.15 177.94 1k3g h LEU 65 N -0.35 0.12 -3.00 1.44 3.38 0.24 -1.05 115.31 116.09 1k3g h LEU 65 Ca -0.11 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.77 1k3g h LEU 65 Cb 1.48 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 42.19 1k3g h LEU 65 CO 0.13 0.88 -0.00 0.59 0.09 0.00 0.00 178.44 180.12 1k3g n ASN 66 N -3.64 2.32 0.00 -0.43 3.02 0.11 -1.45 115.26 115.20 1k3g n ASN 66 Ca -0.02 -3.03 0.00 0.00 -0.03 0.00 0.00 54.58 51.50 1k3g n ASN 66 Cb 0.77 -0.41 0.00 0.00 -0.61 0.00 0.00 39.78 39.53 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 -1.39 1.33 0.00 7.41 0.00 -1.12 -4.47 105.19 106.96 1k3g n GLY 67 Ca 0.15 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 11.49 0.00 0.00 1.61 7.27 -0.51 -4.53 117.38 132.71 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 -0.56 2.24 0.23 1.69 0.00 -1.26 0.09 105.19 107.62 1k3g n GLY 69 Ca 0.00 0.32 0.15 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 -5.41 -0.02 0.00 -2.01 -3.44 103.07 92.19 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 -3.51 4.11 -0.06 4.80 0.00 0.11 -4.98 119.30 119.78 1k3g s MET 71 Ca 0.03 1.80 -0.30 0.00 0.00 0.00 0.00 55.69 57.22 1k3g s MET 71 Cb 0.09 -3.90 -0.03 0.00 0.00 0.00 0.00 34.83 30.99 1k3g s MET 71 CO 0.52 -0.89 1.21 -1.25 0.00 0.00 0.00 175.02 174.61 1k3g s PRO 72 N 3.94 4.34 0.37 4.11 0.04 -1.26 -1.42 135.00 145.12 1k3g s PRO 72 Ca 0.64 1.68 -0.28 0.00 0.04 0.00 0.00 61.00 63.08 1k3g s PRO 72 Cb -0.26 -3.57 -0.10 0.00 0.04 0.00 0.00 34.50 30.61 1k3g s PRO 72 CO 0.23 -0.46 1.39 0.20 0.04 0.00 0.00 177.00 178.40 1k3g s GLY 73 N 1.51 2.96 0.00 0.56 0.00 -1.26 -3.76 107.32 107.34 1k3g s GLY 73 Ca 0.56 1.41 0.00 0.00 0.00 0.00 0.00 44.72 46.69 1k3g s GLY 73 CO 0.22 2.07 0.00 0.61 0.00 0.00 0.00 173.10 176.00 1k3g n GLY 74 N 0.62 0.84 0.08 0.20 0.00 -0.40 -4.70 105.19 101.81 1k3g n GLY 74 Ca 0.01 -0.62 -0.13 0.00 0.00 0.00 0.00 46.02 45.28 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 0.98 -2.71 -0.61 1.08 -1.64 -3.41 117.51 111.20 1k3g h ILE 75 Ca 0.00 -0.16 -0.57 0.00 -0.39 0.00 0.00 64.86 63.73 1k3g h ILE 75 Cb 0.76 1.09 -0.06 0.00 -3.07 0.00 0.00 36.82 35.54 1k3g h ILE 75 CO 0.00 0.04 -0.54 0.00 -0.69 0.00 0.00 178.15 176.96 1k3g s ALA 76 N -5.89 3.68 0.01 1.87 0.00 -1.26 -5.05 121.76 115.12 1k3g s ALA 76 Ca -0.14 -1.14 -0.06 0.00 0.00 0.00 0.00 51.96 50.62 1k3g s ALA 76 Cb 0.05 -1.48 -0.00 0.00 0.00 0.00 0.00 23.12 21.68 1k3g s ALA 76 CO 0.65 0.54 0.10 0.15 0.00 0.00 0.00 175.76 177.21 1k3g s LYS 77 N -3.06 0.48 2.24 0.00 1.02 -1.26 -4.61 119.74 114.54 1k3g s LYS 77 Ca 0.32 -0.51 0.00 0.00 0.02 0.00 0.00 55.97 55.80 1k3g s LYS 77 Cb -0.11 0.19 0.00 0.00 -0.52 0.00 0.00 37.83 37.40 1k3g s LYS 77 CO 0.25 -0.11 0.00 0.41 -0.92 0.00 0.00 175.35 174.97 1k3g n GLY 78 N 1.33 -0.55 0.50 -3.33 0.00 -1.26 -3.70 105.19 98.18 1k3g n GLY 78 Ca -0.22 -1.09 0.32 0.00 0.00 0.00 0.00 46.02 45.03 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 -0.56 2.95 -0.87 4.61 0.00 -1.99 -0.20 119.26 123.20 1k3g h ALA 79 Ca 0.00 -0.02 0.13 0.00 0.00 0.00 0.00 54.91 55.02 1k3g h ALA 79 Cb 0.00 0.08 -0.14 0.00 0.00 0.00 0.00 17.79 17.73 1k3g h ALA 79 CO 0.00 -1.29 -0.40 1.49 0.00 0.00 0.00 179.25 179.05 1k3g h GLU 80 N 0.06 -0.06 -0.26 0.00 4.81 -1.88 0.16 114.58 117.41 1k3g h GLU 80 Ca 0.55 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.73 1k3g h GLU 80 Cb 2.08 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 31.46 1k3g h GLU 80 CO -0.05 -0.04 -0.05 0.00 -0.73 0.00 0.00 179.01 178.14 1k3g h ALA 81 N 1.15 0.36 -0.07 2.92 0.00 -1.19 -2.88 119.26 119.55 1k3g h ALA 81 Ca 0.29 -0.26 0.03 0.00 0.00 0.00 0.00 54.91 54.97 1k3g h ALA 81 Cb 0.57 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.23 1k3g h ALA 81 CO -0.89 0.15 -0.13 0.93 0.00 0.00 0.00 179.25 179.32 1k3g h GLU 82 N 0.25 -0.17 -0.20 0.00 5.08 -1.21 0.55 114.58 118.89 1k3g h GLU 82 Ca 0.07 0.01 0.05 0.00 -1.00 0.00 0.00 59.36 58.49 1k3g h GLU 82 Cb 0.51 0.04 -0.06 0.00 0.50 0.00 0.00 28.75 29.74 1k3g h GLU 82 CO 0.02 -0.11 -0.17 0.00 -1.00 0.00 0.00 179.01 177.75 1k3g h ALA 83 N 0.84 -0.04 -0.09 3.43 0.00 -0.78 0.62 119.26 123.23 1k3g h ALA 83 Ca 0.07 0.07 0.04 0.00 0.00 0.00 0.00 54.91 55.09 1k3g h ALA 83 Cb 0.27 0.37 -0.04 0.00 0.00 0.00 0.00 17.79 18.39 1k3g h ALA 83 CO -0.17 -0.60 -0.15 0.28 0.00 0.00 0.00 179.25 178.60 1k3g h VAL 84 N -0.18 0.60 -0.20 0.00 2.07 -1.19 0.22 116.25 117.55 1k3g h VAL 84 Ca 0.12 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.69 1k3g h VAL 84 Cb 0.36 0.60 -0.05 0.00 -1.52 0.00 0.00 31.29 30.68 1k3g h VAL 84 CO -0.31 0.00 -0.14 0.00 0.02 0.00 0.00 177.57 177.14 1k3g h ALA 85 N 0.81 0.01 -0.29 1.67 0.00 -0.39 0.26 119.26 121.32 1k3g h ALA 85 Ca 0.08 0.08 0.04 0.00 0.00 0.00 0.00 54.91 55.11 1k3g h ALA 85 Cb 0.33 0.32 -0.04 0.00 0.00 0.00 0.00 17.79 18.40 1k3g h ALA 85 CO -0.22 -0.57 0.07 0.00 0.00 0.00 0.00 179.25 178.53 1k3g h ALA 86 N 0.99 0.31 -0.40 0.00 0.00 -0.61 0.27 119.26 119.82 1k3g h ALA 86 Ca 0.12 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 1k3g h ALA 86 Cb 0.32 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 1k3g h ALA 86 CO -0.29 -0.34 0.22 2.35 0.00 0.00 0.00 179.25 181.18 1k3g h TRP 87 N 0.18 0.55 -0.20 0.00 7.01 -0.53 0.05 115.95 123.00 1k3g h TRP 87 Ca 0.14 -0.01 -0.05 0.00 2.11 0.00 0.00 58.89 61.07 1k3g h TRP 87 Cb 0.14 -0.18 -0.01 0.00 -2.10 0.00 0.00 29.16 27.01 1k3g h TRP 87 CO -0.16 0.42 -0.09 -0.07 -2.79 0.00 0.00 178.44 175.75 1k3g h LEU 88 N 0.51 0.29 -0.35 0.65 -0.00 -0.08 0.20 115.31 116.54 1k3g h LEU 88 Ca 0.14 -0.06 -0.05 0.00 -0.00 0.00 0.00 57.88 57.91 1k3g h LEU 88 Cb 0.06 -0.08 -0.01 0.00 -0.00 0.00 0.00 40.66 40.63 1k3g h LEU 88 CO -0.02 0.43 0.03 0.00 -0.00 0.00 0.00 178.44 178.88 1k3g h ALA 89 N 1.61 0.47 -0.96 1.53 0.00 -0.01 -2.20 119.26 119.70 1k3g h ALA 89 Ca 0.06 -0.22 0.01 0.00 0.00 0.00 0.00 54.91 54.76 1k3g h ALA 89 Cb 0.36 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 17.97 1k3g h ALA 89 CO 0.02 0.20 0.63 1.49 0.00 0.00 0.00 179.25 181.59 1k3g h GLU 90 N 0.42 1.25 -7.07 0.00 4.22 -0.12 -3.42 114.58 109.86 1k3g h GLU 90 Ca 0.10 -0.07 -0.48 0.00 0.08 0.00 0.00 59.36 58.99 1k3g h GLU 90 Cb 0.40 -0.28 0.04 0.00 0.50 0.00 0.00 28.75 29.41 1k3g h GLU 90 CO 0.01 0.82 0.40 0.15 -2.18 0.00 0.00 179.01 178.22 1k3g s LYS 91 N -6.06 3.70 0.00 1.92 1.02 0.63 -5.03 119.74 115.92 1k3g s LYS 91 Ca -0.13 1.43 0.00 0.00 0.02 0.00 0.00 55.97 57.30 1k3g s LYS 91 Cb 0.18 -2.08 0.00 0.00 -0.52 0.00 0.00 37.83 35.41 1k3g s LYS 91 CO 0.81 -0.53 0.00 1.63 -0.92 0.00 0.00 175.35 176.34