#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kys s GLY 51 N 0.00 1.72 -0.05 0.00 0.00 -1.26 -5.05 107.32 102.68 3kys s GLY 51 Ca 0.00 -1.75 -0.13 0.00 0.00 0.00 0.00 44.72 42.85 3kys s GLY 51 CO 0.00 1.58 0.33 0.30 0.00 0.00 0.00 173.10 175.30 3kys s HIS 52 N 2.84 3.67 -0.20 1.90 0.09 -1.26 -5.09 115.29 117.25 3kys s HIS 52 Ca 0.17 0.83 -0.05 0.00 -0.00 0.00 0.00 55.06 56.01 3kys s HIS 52 Cb -0.19 -2.20 0.07 0.00 -0.00 0.00 0.00 32.58 30.26 3kys s HIS 52 CO 0.12 0.63 0.10 -1.14 -0.00 0.00 0.00 174.74 174.45 3kys s GLN 53 N -0.92 0.11 0.07 1.40 0.74 -1.26 -5.13 119.66 114.67 3kys s GLN 53 Ca 0.21 -0.20 -0.04 0.00 0.05 0.00 0.00 55.36 55.38 3kys s GLN 53 Cb -0.15 -1.69 -0.05 0.00 1.10 0.00 0.00 33.01 32.22 3kys s GLN 53 CO 0.10 -0.75 0.28 0.42 -0.55 0.00 0.00 175.29 174.79 3kys s ILE 54 N 2.12 5.29 -0.19 -2.34 1.09 -1.26 -5.10 121.20 120.81 3kys s ILE 54 Ca 0.04 -0.07 -0.01 0.00 -1.10 0.00 0.00 60.65 59.50 3kys s ILE 54 Cb -0.16 -3.61 0.05 0.00 -1.06 0.00 0.00 42.46 37.69 3kys s ILE 54 CO -0.15 0.18 -0.01 -0.69 -0.10 0.00 0.00 174.94 174.17 3kys s VAL 55 N -1.49 0.90 -0.40 2.92 1.01 -1.26 -5.10 120.40 116.98 3kys s VAL 55 Ca 0.35 -0.71 -0.18 0.00 0.00 0.00 0.00 61.98 61.44 3kys s VAL 55 Cb -0.13 -1.26 0.01 0.00 0.00 0.00 0.00 36.38 35.01 3kys s VAL 55 CO 0.23 -0.09 0.48 -1.00 0.00 0.00 0.00 175.10 174.72 3kys s HIS 56 N 1.70 3.16 0.26 5.22 3.76 -1.26 -5.06 115.29 123.06 3kys s HIS 56 Ca -0.02 -0.16 0.04 0.00 -0.15 0.00 0.00 55.06 54.77 3kys s HIS 56 Cb -0.17 -2.95 -0.03 0.00 1.11 0.00 0.00 32.58 30.54 3kys s HIS 56 CO -0.07 -0.66 0.40 0.14 -0.85 0.00 0.00 174.74 173.69 3kys s VAL 57 N 2.29 5.22 0.29 -0.90 -7.23 -1.26 -5.13 120.40 113.69 3kys s VAL 57 Ca 0.15 -0.88 0.08 0.00 -1.81 0.00 0.00 61.98 59.52 3kys s VAL 57 Cb -0.16 -3.86 -0.04 0.00 0.56 0.00 0.00 36.38 32.89 3kys s VAL 57 CO 0.14 -0.38 0.18 0.00 -0.31 0.00 0.00 175.10 174.73 3kys s ARG 58 N -4.05 2.65 0.64 4.82 1.70 -1.26 -5.03 118.95 118.42 3kys s ARG 58 Ca 0.35 -1.28 0.40 0.00 -0.47 0.00 0.00 55.73 54.74 3kys s ARG 58 Cb -0.09 -2.39 2.17 0.00 -0.57 0.00 0.00 34.95 34.06 3kys s ARG 58 CO 0.30 0.25 2.30 0.78 -1.08 0.00 0.00 175.30 177.85 3kys h GLY 59 N 1.50 0.00 -3.29 3.88 0.00 -2.07 -3.15 103.07 99.95 3kys h GLY 59 Ca -0.46 0.00 -0.29 0.00 0.00 0.00 0.00 47.33 46.58 3kys h GLY 59 CO 0.60 0.00 0.38 1.22 0.00 0.00 0.00 176.54 178.74 3kys n ASP 60 N -3.22 5.43 0.00 0.19 8.00 -1.26 -4.71 116.55 120.97 3kys n ASP 60 Ca -0.02 -2.95 0.00 0.00 0.71 0.00 0.00 54.79 52.52 3kys n ASP 60 Cb 0.11 -0.93 0.00 0.00 -0.02 0.00 0.00 41.12 40.28 3kys n ASP 60 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 3kys n SER 61 N 0.16 0.00 -0.29 -2.24 7.64 -1.19 0.31 113.62 118.01 3kys n SER 61 Ca 0.29 0.08 0.04 0.00 1.01 0.00 0.00 58.87 60.29 3kys n SER 61 Cb 0.73 0.00 0.12 0.00 -1.01 0.00 0.00 64.21 64.05 3kys n SER 61 CO 0.00 0.00 0.00 1.05 -3.01 0.00 0.00 175.04 173.08 3kys h GLU 62 N 0.00 0.01 0.00 1.43 9.09 -1.93 -0.58 114.58 122.61 3kys h GLU 62 Ca 0.00 -0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.41 3kys h GLU 62 Cb 0.00 -0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.10 3kys h GLU 62 CO 0.00 0.01 0.00 2.41 0.05 0.00 0.00 179.01 181.48 3kys n THR 63 N -5.51 0.00 -0.21 -1.06 -1.04 -1.22 -1.22 114.28 104.01 3kys n THR 63 Ca 0.13 1.34 0.13 0.00 -2.04 0.00 0.00 64.05 63.61 3kys n THR 63 Cb 0.44 -2.11 0.44 0.00 -1.82 0.00 0.00 70.33 67.28 3kys n THR 63 CO 0.00 0.00 0.00 -0.78 -0.64 0.00 0.00 175.07 173.65 3kys h ASP 64 N 0.00 0.53 0.09 8.00 1.82 0.14 0.21 116.42 127.20 3kys h ASP 64 Ca 0.00 0.03 0.02 0.00 -0.39 0.00 0.00 57.03 56.69 3kys h ASP 64 Cb 0.00 -0.08 -0.03 0.00 0.68 0.00 0.00 39.33 39.91 3kys h ASP 64 CO 0.00 0.27 -0.20 0.25 -1.61 0.00 0.00 179.24 177.96 3kys h LEU 65 N 0.56 -0.56 -1.47 2.28 6.46 -0.92 -0.79 115.31 120.87 3kys h LEU 65 Ca 0.40 0.07 -0.05 0.00 -0.12 0.00 0.00 57.88 58.18 3kys h LEU 65 Cb 0.76 0.21 -0.01 0.00 -0.73 0.00 0.00 40.66 40.90 3kys h LEU 65 CO -0.16 -0.28 -0.21 -0.33 -0.62 0.00 0.00 178.44 176.84 3kys h GLU 66 N -0.37 0.08 0.00 1.25 5.08 0.51 -1.15 114.58 119.98 3kys h GLU 66 Ca 0.03 -0.02 -0.02 0.00 -1.00 0.00 0.00 59.36 58.35 3kys h GLU 66 Cb 0.40 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.63 3kys h GLU 66 CO -0.12 0.29 -0.11 0.00 -1.00 0.00 0.00 179.01 178.07 3kys h ALA 67 N 1.72 1.37 0.00 3.43 0.00 0.29 0.23 119.26 126.30 3kys h ALA 67 Ca 0.01 -0.10 -0.10 0.00 0.00 0.00 0.00 54.91 54.72 3kys h ALA 67 Cb 0.42 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 3kys h ALA 67 CO 0.03 0.13 -0.49 1.25 0.00 0.00 0.00 179.25 180.17 3kys h LEU 68 N 0.00 0.00 0.00 0.00 5.85 0.13 -3.27 115.31 118.02 3kys h LEU 68 Ca -0.00 0.00 -0.30 0.00 0.84 0.00 0.00 57.88 58.42 3kys h LEU 68 Cb 0.28 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.26 3kys h LEU 68 CO 0.01 0.49 -1.67 0.49 -0.34 0.00 0.00 178.44 177.43 3kys n PHE 69 N -3.38 0.65 0.44 1.25 3.72 -0.36 -4.29 117.46 115.51 3kys n PHE 69 Ca 0.01 0.28 0.07 0.00 -0.05 0.00 0.00 57.45 57.76 3kys n PHE 69 Cb 0.65 -1.05 0.29 0.00 -0.94 0.00 0.00 39.48 38.43 3kys n PHE 69 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 176.76 176.98 3kys n ASN 70 N -4.38 0.03 0.00 4.37 2.04 -0.07 -0.68 115.26 116.57 3kys n ASN 70 Ca -0.39 0.51 0.12 0.00 -0.44 0.00 0.00 54.58 54.39 3kys n ASN 70 Cb 0.73 -0.52 0.56 0.00 -2.53 0.00 0.00 39.78 38.03 3kys n ASN 70 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 3kys n ALA 71 N -1.51 2.19 -0.01 -2.53 0.00 -1.23 -2.60 120.51 114.81 3kys n ALA 71 Ca 0.03 -0.09 -0.05 0.00 0.00 0.00 0.00 53.44 53.33 3kys n ALA 71 Cb 0.16 -1.42 -0.02 0.00 0.00 0.00 0.00 19.45 18.17 3kys n ALA 71 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3kys n VAL 72 N -1.49 1.08 -0.21 0.00 0.31 0.15 -4.28 118.33 113.89 3kys n VAL 72 Ca 0.07 0.20 -0.06 0.00 -0.01 0.00 0.00 64.34 64.54 3kys n VAL 72 Cb 0.30 -1.76 -0.00 0.00 -0.91 0.00 0.00 33.84 31.46 3kys n VAL 72 CO 0.00 0.00 0.00 0.24 -1.32 0.00 0.00 176.83 175.75 3kys h MET 73 N -0.30 -0.17 -2.60 5.55 2.07 -1.42 -3.35 114.93 114.71 3kys h MET 73 Ca -0.06 0.01 -0.58 0.00 -2.07 0.00 0.00 59.70 57.01 3kys h MET 73 Cb 0.55 0.04 -0.39 0.00 -1.87 0.00 0.00 31.60 29.93 3kys h MET 73 CO -0.04 -0.11 -0.84 0.54 1.07 0.00 0.00 176.91 177.53 3kys s ASN 74 N -5.17 3.02 0.23 1.22 4.22 -1.07 -5.03 114.94 112.35 3kys s ASN 74 Ca -0.14 -2.10 -0.07 0.00 -2.14 0.00 0.00 52.86 48.40 3kys s ASN 74 Cb 0.15 -0.39 0.40 0.00 1.28 0.00 0.00 41.25 42.69 3kys s ASN 74 CO 0.69 -0.32 1.68 -0.65 -2.04 0.00 0.00 177.10 176.45 3kys h PRO 75 N 7.14 0.21 -0.34 3.55 0.11 -1.70 -2.99 132.00 137.98 3kys h PRO 75 Ca 0.04 -0.01 -0.12 0.00 0.11 0.00 0.00 66.00 66.02 3kys h PRO 75 Cb 0.97 -0.05 -0.01 0.00 0.11 0.00 0.00 31.00 32.02 3kys h PRO 75 CO 0.28 0.14 -0.27 0.87 -0.21 0.00 0.00 178.00 178.81 3kys h LYS 76 N 0.22 0.70 0.00 1.05 1.79 -1.92 -1.79 116.57 116.62 3kys h LYS 76 Ca 0.38 -0.30 0.00 0.00 -2.18 0.00 0.00 60.65 58.55 3kys h LYS 76 Cb 0.63 -0.03 0.00 0.00 -1.58 0.00 0.00 32.23 31.26 3kys h LYS 76 CO -0.51 0.89 0.00 2.41 -1.08 0.00 0.00 179.45 181.16 3kys n THR 77 N -4.10 0.65 -4.21 -0.16 -1.04 -1.13 -4.73 114.28 99.57 3kys n THR 77 Ca -0.00 0.16 -0.24 0.00 -2.04 0.00 0.00 64.05 61.93 3kys n THR 77 Cb 0.45 -0.97 -0.06 0.00 -1.82 0.00 0.00 70.33 67.93 3kys n THR 77 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3kys s ALA 78 N -2.52 3.33 -0.37 2.41 0.00 -0.67 -5.07 121.76 118.87 3kys s ALA 78 Ca 0.12 -1.49 0.00 0.00 0.00 0.00 0.00 51.96 50.58 3kys s ALA 78 Cb 0.08 -1.02 0.14 0.00 0.00 0.00 0.00 23.12 22.32 3kys s ALA 78 CO 0.17 0.32 0.21 1.21 0.00 0.00 0.00 175.76 177.68 3kys s ASN 79 N -3.54 3.14 0.36 0.00 2.47 -1.26 -5.01 114.94 111.09 3kys s ASN 79 Ca 0.31 -2.26 0.06 0.00 0.42 0.00 0.00 52.86 51.39 3kys s ASN 79 Cb -0.08 -0.54 -0.07 0.00 -1.45 0.00 0.00 41.25 39.11 3kys s ASN 79 CO 0.21 -0.30 0.02 0.68 -3.72 0.00 0.00 177.10 173.99 3kys s VAL 80 N 0.94 1.61 0.96 -5.21 -7.23 -1.26 -5.13 120.40 105.07 3kys s VAL 80 Ca 0.18 -2.02 -0.11 0.00 -1.81 0.00 0.00 61.98 58.22 3kys s VAL 80 Cb -0.23 -2.85 0.17 0.00 0.56 0.00 0.00 36.38 34.02 3kys s VAL 80 CO -0.00 -0.03 1.10 -2.84 -0.31 0.00 0.00 175.10 173.02 3kys s PRO 81 N -3.79 0.70 0.14 4.82 0.02 -1.26 -5.05 135.00 130.57 3kys s PRO 81 Ca 0.35 1.19 0.07 0.00 0.02 0.00 0.00 61.00 62.63 3kys s PRO 81 Cb 0.09 -1.72 -0.04 0.00 0.02 0.00 0.00 34.50 32.85 3kys s PRO 81 CO 0.16 -2.73 -0.16 -1.14 -0.33 0.00 0.00 177.00 172.81 3kys s GLN 82 N -4.68 1.12 0.22 5.54 0.74 -1.26 -5.16 119.66 116.18 3kys s GLN 82 Ca 0.66 -1.31 -0.14 0.00 0.05 0.00 0.00 55.36 54.62 3kys s GLN 82 Cb -0.22 -1.06 0.00 0.00 1.10 0.00 0.00 33.01 32.84 3kys s GLN 82 CO 0.59 0.21 0.47 0.95 -0.55 0.00 0.00 175.29 176.96 3kys s THR 83 N -2.13 0.02 -0.17 -0.34 -4.23 -1.26 -5.13 115.64 102.41 3kys s THR 83 Ca 0.12 -1.22 -0.29 0.00 -1.18 0.00 0.00 61.69 59.11 3kys s THR 83 Cb -0.05 -1.96 -0.01 0.00 1.34 0.00 0.00 72.50 71.82 3kys s THR 83 CO 0.04 -0.09 1.18 -0.69 -0.54 0.00 0.00 174.62 174.52 3kys s VAL 84 N -3.97 4.42 0.28 2.29 1.01 -1.26 -5.00 120.40 118.17 3kys s VAL 84 Ca 0.17 1.71 -0.30 0.00 0.00 0.00 0.00 61.98 63.56 3kys s VAL 84 Cb -0.00 -4.10 -0.12 0.00 0.00 0.00 0.00 36.38 32.15 3kys s VAL 84 CO 0.04 -0.12 1.52 -2.65 0.00 0.00 0.00 175.10 173.89 3kys n PRO 85 N 6.25 2.45 -0.39 2.72 -0.02 -1.26 -4.82 135.00 139.93 3kys n PRO 85 Ca 0.13 0.87 0.32 0.00 -2.02 0.00 0.00 63.50 62.79 3kys n PRO 85 Cb 0.46 -2.60 0.61 0.00 -0.02 0.00 0.00 33.50 31.94 3kys n PRO 85 CO 0.00 0.00 0.00 0.52 1.98 0.00 0.00 175.50 178.00 3kys h MET 86 N 4.52 0.19 -0.38 -0.52 2.86 -1.96 0.31 114.93 119.95 3kys h MET 86 Ca -0.46 -0.01 0.07 0.00 -2.06 0.00 0.00 59.70 57.24 3kys h MET 86 Cb 1.24 -0.04 -0.02 0.00 0.06 0.00 0.00 31.60 32.84 3kys h MET 86 CO 0.78 0.13 0.26 -0.09 1.06 0.00 0.00 176.91 179.04 3kys h ARG 87 N 0.20 0.18 0.00 1.72 9.65 -2.01 -2.37 114.38 121.75 3kys h ARG 87 Ca 0.71 -0.01 0.00 0.00 -1.10 0.00 0.00 59.98 59.58 3kys h ARG 87 Cb 2.16 -0.04 0.00 0.00 -1.39 0.00 0.00 29.97 30.70 3kys h ARG 87 CO -0.33 0.12 -1.05 1.28 2.80 0.00 0.00 179.97 182.79 3kys n LEU 88 N -4.47 0.66 -4.72 3.80 4.77 0.11 -4.94 117.00 112.20 3kys n LEU 88 Ca 0.05 0.17 -0.29 0.00 -0.03 0.00 0.00 56.01 55.92 3kys n LEU 88 Cb 0.32 -0.09 0.16 0.00 -2.33 0.00 0.00 43.42 41.49 3kys n LEU 88 CO 0.35 -0.08 0.67 -0.13 -1.33 0.00 0.00 177.39 176.88 3kys s ARG 89 N -3.30 0.63 -1.12 3.23 0.52 -0.89 -4.93 118.95 113.09 3kys s ARG 89 Ca 0.01 0.36 -0.17 0.00 -0.52 0.00 0.00 55.73 55.41 3kys s ARG 89 Cb 0.12 -1.77 0.12 0.00 0.52 0.00 0.00 34.95 33.94 3kys s ARG 89 CO 0.79 -2.56 1.41 0.15 0.02 0.00 0.00 175.30 175.12 3kys s LYS 90 N -5.14 3.87 0.13 3.54 1.02 -1.26 -4.96 119.74 116.94 3kys s LYS 90 Ca 0.65 -2.04 0.08 0.00 0.02 0.00 0.00 55.97 54.68 3kys s LYS 90 Cb -0.16 -5.16 -0.04 0.00 -0.52 0.00 0.00 37.83 31.95 3kys s LYS 90 CO 0.56 -1.93 -0.19 -0.51 -0.92 0.00 0.00 175.35 172.36 3kys s LEU 91 N 2.88 2.37 0.52 3.17 1.43 -1.26 -5.12 118.68 122.67 3kys s LEU 91 Ca 0.43 -0.77 -0.21 0.00 -1.03 0.00 0.00 54.13 52.54 3kys s LEU 91 Cb -0.02 -0.81 -0.07 0.00 0.03 0.00 0.00 46.19 45.32 3kys s LEU 91 CO -0.02 -0.01 1.12 -2.65 0.23 0.00 0.00 176.35 175.02 3kys n PRO 92 N 0.71 1.35 -0.11 1.29 -0.02 -1.26 -4.86 135.00 132.09 3kys n PRO 92 Ca -0.17 0.50 0.06 0.00 -2.02 0.00 0.00 63.50 61.87 3kys n PRO 92 Cb 0.55 -2.28 0.38 0.00 -0.02 0.00 0.00 33.50 32.14 3kys n PRO 92 CO 0.00 0.00 0.00 -0.44 1.98 0.00 0.00 175.50 177.04 3kys h ASP 93 N 1.18 0.58 -0.89 2.55 3.45 -2.00 -1.35 116.42 119.94 3kys h ASP 93 Ca -0.48 -0.00 0.25 0.00 0.43 0.00 0.00 57.03 57.23 3kys h ASP 93 Cb 1.33 -0.13 -0.04 0.00 -0.56 0.00 0.00 39.33 39.93 3kys h ASP 93 CO 0.55 0.39 0.63 0.77 -1.57 0.00 0.00 179.24 180.02 3kys h SER 94 N 0.67 0.05 0.00 6.45 4.64 -1.89 -1.59 113.55 121.88 3kys h SER 94 Ca 0.25 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.58 3kys h SER 94 Cb 0.15 -0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.23 3kys h SER 94 CO -0.07 0.02 0.13 0.15 -0.87 0.00 0.00 176.83 176.18 3kys h PHE 95 N 0.05 0.00 0.00 4.77 3.04 -1.59 -2.75 116.94 120.46 3kys h PHE 95 Ca 0.43 0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.38 3kys h PHE 95 Cb 1.63 0.00 0.00 0.00 2.56 0.00 0.00 35.95 40.14 3kys h PHE 95 CO -0.00 0.00 -0.56 1.19 -2.02 0.00 0.00 178.31 176.92 3kys n PHE 96 N -2.26 0.00 -3.83 0.41 3.72 -0.60 -4.93 117.46 109.97 3kys n PHE 96 Ca -0.01 0.00 -0.36 0.00 -0.05 0.00 0.00 57.45 57.02 3kys n PHE 96 Cb 0.16 0.00 -0.13 0.00 -0.94 0.00 0.00 39.48 38.57 3kys n PHE 96 CO 0.00 0.00 0.00 -1.59 -0.05 0.00 0.00 176.76 175.12 3kys s LYS 97 N -1.34 3.09 0.73 -1.08 -2.85 -1.04 -5.10 119.74 112.14 3kys s LYS 97 Ca 0.00 -0.84 -0.16 0.00 -1.00 0.00 0.00 55.97 53.97 3kys s LYS 97 Cb 0.00 -3.23 -0.02 0.00 -2.06 0.00 0.00 37.83 32.52 3kys s LYS 97 CO 0.00 -0.39 0.69 -2.30 0.10 0.00 0.00 175.35 173.45 3kys n PRO 98 N 4.81 0.34 -2.19 1.78 -0.02 -1.26 -4.75 135.00 133.71 3kys n PRO 98 Ca -0.15 0.16 -0.36 0.00 -2.02 0.00 0.00 63.50 61.13 3kys n PRO 98 Cb 0.48 -1.97 0.01 0.00 -0.02 0.00 0.00 33.50 32.00 3kys n PRO 98 CO 0.00 0.00 0.00 -2.14 1.98 0.00 0.00 175.50 175.34 3kys s PRO 99 N -3.00 3.32 0.00 0.52 0.02 -1.26 -5.16 135.00 129.44 3kys s PRO 99 Ca 0.68 1.70 0.26 0.00 0.02 0.00 0.00 61.00 63.66 3kys s PRO 99 Cb -0.34 -2.05 0.52 0.00 0.02 0.00 0.00 34.50 32.64 3kys s PRO 99 CO 0.56 -0.89 1.45 0.39 -0.33 0.00 0.00 177.00 178.17