#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1r n ILE 4 N 0.00 0.00 -3.02 -0.61 -5.35 -1.26 -4.83 119.36 104.29 3i1r n ILE 4 Ca 0.00 0.00 -0.42 0.00 -0.27 0.00 0.00 62.75 62.06 3i1r n ILE 4 Cb 0.00 0.00 -0.06 0.00 -1.74 0.00 0.00 39.64 37.84 3i1r n ILE 4 CO 0.00 0.00 0.00 -0.60 -1.76 0.00 0.00 176.55 174.19 3i1r s ARG 5 N 0.00 3.63 0.67 6.28 3.52 -1.26 -4.63 118.95 127.16 3i1r s ARG 5 Ca 0.00 0.10 -0.11 0.00 -0.13 0.00 0.00 55.73 55.59 3i1r s ARG 5 Cb 0.00 -3.84 -0.01 0.00 -1.56 0.00 0.00 34.95 29.54 3i1r s ARG 5 CO 0.00 -0.88 1.07 -1.21 -0.81 0.00 0.00 175.30 173.47 3i1r s GLU 6 N 3.00 3.16 -0.49 5.12 2.02 -0.94 -4.79 118.70 125.78 3i1r s GLU 6 Ca 0.28 0.60 -0.23 0.00 0.02 0.00 0.00 54.97 55.64 3i1r s GLU 6 Cb -0.13 -2.04 0.03 0.00 0.10 0.00 0.00 34.13 32.09 3i1r s GLU 6 CO 0.18 -0.85 0.83 0.15 0.02 0.00 0.00 175.26 175.58 3i1r s LYS 7 N -5.27 3.37 0.73 1.61 1.02 -1.26 -2.09 119.74 117.85 3i1r s LYS 7 Ca 0.57 -0.19 -0.08 0.00 0.02 0.00 0.00 55.97 56.29 3i1r s LYS 7 Cb -0.11 -3.99 0.07 0.00 -0.52 0.00 0.00 37.83 33.28 3i1r s LYS 7 CO 0.53 -1.25 1.05 0.42 -0.92 0.00 0.00 175.35 175.18 3i1r s ILE 8 N 3.47 2.22 -0.24 2.17 -1.09 0.39 -4.93 121.20 123.19 3i1r s ILE 8 Ca 0.29 -0.23 -0.05 0.00 -2.23 0.00 0.00 60.65 58.43 3i1r s ILE 8 Cb -0.13 -2.99 0.12 0.00 -1.58 0.00 0.00 42.46 37.88 3i1r s ILE 8 CO 0.21 0.00 0.47 -1.59 -1.23 0.00 0.00 174.94 172.80 3i1r s LYS 9 N -5.31 0.40 -0.04 2.79 0.00 -1.26 -2.43 119.74 113.89 3i1r s LYS 9 Ca 0.61 0.96 -0.18 0.00 0.00 0.00 0.00 55.97 57.35 3i1r s LYS 9 Cb -0.11 0.22 -0.05 0.00 0.00 0.00 0.00 37.83 37.89 3i1r s LYS 9 CO 0.46 -0.40 0.50 -0.51 0.00 0.00 0.00 175.35 175.39 3i1r s LEU 10 N 2.67 4.39 -0.08 2.77 1.43 -0.80 -4.37 118.68 124.68 3i1r s LEU 10 Ca 0.05 0.98 0.01 0.00 -1.03 0.00 0.00 54.13 54.14 3i1r s LEU 10 Cb -0.13 -2.74 -0.03 0.00 0.03 0.00 0.00 46.19 43.31 3i1r s LEU 10 CO -0.16 0.14 -0.09 -0.69 0.23 0.00 0.00 176.35 175.78 3i1r s VAL 11 N -0.18 3.52 0.35 -1.59 1.01 -0.61 -2.53 120.40 120.38 3i1r s VAL 11 Ca 0.27 -0.54 -0.28 0.00 0.00 0.00 0.00 61.98 61.43 3i1r s VAL 11 Cb -0.17 -2.44 -0.10 0.00 0.00 0.00 0.00 36.38 33.67 3i1r s VAL 11 CO 0.14 0.58 1.30 -0.55 0.00 0.00 0.00 175.10 176.57 3i1r s SER 12 N -0.53 6.63 0.44 3.32 0.15 -0.95 -1.63 113.70 121.13 3i1r s SER 12 Ca 0.08 2.67 0.24 0.00 0.70 0.00 0.00 55.95 59.64 3i1r s SER 12 Cb -0.12 -2.65 0.45 0.00 -1.71 0.00 0.00 66.02 62.00 3i1r s SER 12 CO 0.02 -0.63 1.64 0.77 1.20 0.00 0.00 173.24 176.24 3i1r h SER 13 N 3.15 0.00 -4.16 5.45 4.64 -1.32 -3.44 113.55 117.87 3i1r h SER 13 Ca -0.49 0.00 -0.50 0.00 -0.47 0.00 0.00 61.79 60.33 3i1r h SER 13 Cb 1.23 0.00 0.16 0.00 -0.31 0.00 0.00 62.40 63.48 3i1r h SER 13 CO 0.64 0.05 0.25 0.00 -0.87 0.00 0.00 176.83 176.91 3i1r s ALA 14 N -3.25 1.66 0.44 5.18 0.00 -1.26 -4.90 121.76 119.63 3i1r s ALA 14 Ca 0.06 0.24 0.16 0.00 0.00 0.00 0.00 51.96 52.42 3i1r s ALA 14 Cb 0.06 -3.30 1.09 0.00 0.00 0.00 0.00 23.12 20.98 3i1r s ALA 14 CO 0.66 -2.34 1.95 0.78 0.00 0.00 0.00 175.76 176.81 3i1r h GLY 15 N -1.55 0.55 -3.93 0.00 0.00 -2.02 -3.43 103.07 92.69 3i1r h GLY 15 Ca -0.46 -0.15 -0.60 0.00 0.00 0.00 0.00 47.33 46.12 3i1r h GLY 15 CO 0.49 0.07 -1.05 -1.30 0.00 0.00 0.00 176.54 174.75 3i1r n THR 16 N -4.46 0.30 0.39 4.70 -2.24 -1.26 -4.85 114.28 106.86 3i1r n THR 16 Ca 0.12 -0.50 0.07 0.00 -2.27 0.00 0.00 64.05 61.47 3i1r n THR 16 Cb 0.48 -0.08 0.22 0.00 -2.10 0.00 0.00 70.33 68.85 3i1r n THR 16 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i1r n GLY 17 N 2.41 1.39 3.77 3.38 0.00 -1.26 -4.70 105.19 110.17 3i1r n GLY 17 Ca 0.09 -0.53 -0.39 0.00 0.00 0.00 0.00 46.02 45.19 3i1r n GLY 17 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 3i1r s HIS 18 N -1.44 2.92 -0.22 1.61 5.65 -1.26 -4.90 115.29 117.64 3i1r s HIS 18 Ca 0.33 1.49 -0.15 0.00 0.25 0.00 0.00 55.06 56.97 3i1r s HIS 18 Cb 0.18 -3.52 0.07 0.00 -1.18 0.00 0.00 32.58 28.13 3i1r s HIS 18 CO 0.21 -1.71 0.56 -0.59 -0.65 0.00 0.00 174.74 172.56 3i1r s PHE 19 N -1.36 -0.79 0.86 3.88 -0.71 -1.26 -2.23 117.98 116.38 3i1r s PHE 19 Ca 0.58 1.68 -0.12 0.00 -1.04 0.00 0.00 56.93 58.03 3i1r s PHE 19 Cb -0.34 0.39 0.11 0.00 -1.21 0.00 0.00 43.02 41.97 3i1r s PHE 19 CO 0.43 -0.40 1.17 0.71 -1.34 0.00 0.00 175.22 175.79 3i1r s TYR 20 N 1.15 2.65 -0.07 3.49 2.02 -1.05 -4.93 117.35 120.63 3i1r s TYR 20 Ca -0.07 0.75 -0.03 0.00 -0.37 0.00 0.00 57.07 57.36 3i1r s TYR 20 Cb -0.06 -3.50 0.04 0.00 -0.40 0.00 0.00 41.96 38.04 3i1r s TYR 20 CO -0.11 -2.09 0.14 -0.08 -1.57 0.00 0.00 175.55 171.84 3i1r s THR 21 N -3.48 -0.08 0.00 -0.71 -1.32 -1.26 -1.90 115.64 106.89 3i1r s THR 21 Ca 0.64 0.21 0.00 0.00 -1.21 0.00 0.00 61.69 61.32 3i1r s THR 21 Cb -0.12 -0.24 0.00 0.00 -1.51 0.00 0.00 72.50 70.63 3i1r s THR 21 CO 0.51 0.09 0.00 1.07 -2.21 0.00 0.00 174.62 174.08 3i1r n THR 22 N 4.36 0.00 -3.87 5.08 5.66 -1.02 -4.98 114.28 119.52 3i1r n THR 22 Ca -0.24 0.00 -0.09 0.00 -3.05 0.00 0.00 64.05 60.68 3i1r n THR 22 Cb 0.51 0.00 -0.07 0.00 -1.55 0.00 0.00 70.33 69.22 3i1r n THR 22 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 3i1r s THR 23 N -1.98 0.14 0.19 1.09 -4.23 -1.26 0.15 115.64 109.75 3i1r s THR 23 Ca 0.00 -1.19 -0.17 0.00 -1.18 0.00 0.00 61.69 59.14 3i1r s THR 23 Cb 0.00 -1.31 0.03 0.00 1.34 0.00 0.00 72.50 72.56 3i1r s THR 23 CO 0.00 -0.66 0.52 -1.59 -0.54 0.00 0.00 174.62 172.35 3i1r s LYS 24 N -3.75 1.38 -0.78 3.99 -2.85 -0.89 -4.82 119.74 112.03 3i1r s LYS 24 Ca 0.04 -0.86 -0.23 0.00 -1.00 0.00 0.00 55.97 53.91 3i1r s LYS 24 Cb 0.05 0.52 0.06 0.00 -2.06 0.00 0.00 37.83 36.40 3i1r s LYS 24 CO -0.10 -0.59 1.15 1.21 0.10 0.00 0.00 175.35 177.12 3i1r s ASN 25 N -2.87 6.29 0.43 0.03 3.84 -1.26 -2.21 114.94 119.18 3i1r s ASN 25 Ca 0.09 -1.06 0.30 0.00 0.21 0.00 0.00 52.86 52.40 3i1r s ASN 25 Cb -0.01 -2.48 1.44 0.00 -0.55 0.00 0.00 41.25 39.65 3i1r s ASN 25 CO -0.03 -1.51 1.60 0.50 -2.79 0.00 0.00 177.10 174.88 3i1r h LYS 26 N 9.63 0.05 0.00 0.43 1.63 -1.82 -2.26 116.57 124.23 3i1r h LYS 26 Ca -0.15 -0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.65 3i1r h LYS 26 Cb 1.05 -0.01 0.00 0.00 -0.60 0.00 0.00 32.23 32.67 3i1r h LYS 26 CO 1.24 0.04 -0.05 0.00 -3.45 0.00 0.00 179.45 177.22 3i1r h ARG 27 N 0.06 0.00 -0.19 1.90 3.08 -1.93 -3.27 114.38 114.02 3i1r h ARG 27 Ca 0.85 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.90 3i1r h ARG 27 Cb 2.63 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.68 3i1r h ARG 27 CO -0.47 0.00 0.00 0.25 -1.07 0.00 0.00 179.97 178.68 3i1r n THR 28 N -2.69 0.00 -2.74 2.04 -2.24 -1.19 -3.07 114.28 104.39 3i1r n THR 28 Ca -0.01 0.00 -0.08 0.00 -2.27 0.00 0.00 64.05 61.69 3i1r n THR 28 Cb 0.03 -0.25 0.06 0.00 -2.10 0.00 0.00 70.33 68.07 3i1r n THR 28 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3i1r n LYS 29 N -0.21 0.82 0.09 -0.78 4.76 -0.86 -5.01 118.16 116.96 3i1r n LYS 29 Ca 0.00 -1.74 -0.07 0.00 -2.87 0.00 0.00 58.31 53.62 3i1r n LYS 29 Cb 0.05 -1.30 0.03 0.00 -1.84 0.00 0.00 35.03 31.96 3i1r n LYS 29 CO 0.00 0.00 0.00 -1.00 -1.37 0.00 0.00 177.40 175.03 3i1r h PRO 30 N 3.68 0.19 -6.78 1.97 0.13 -1.59 -3.42 132.00 126.19 3i1r h PRO 30 Ca -0.14 -0.19 -0.53 0.00 -0.87 0.00 0.00 66.00 64.27 3i1r h PRO 30 Cb 1.06 0.05 0.08 0.00 0.13 0.00 0.00 31.00 32.31 3i1r h PRO 30 CO 0.26 0.90 0.90 -1.83 -0.23 0.00 0.00 178.00 177.99 3i1r s GLU 31 N -3.34 4.13 -0.26 0.86 1.03 -1.26 -4.87 118.70 114.98 3i1r s GLU 31 Ca -0.03 2.57 -0.28 0.00 0.03 0.00 0.00 54.97 57.26 3i1r s GLU 31 Cb 0.11 -3.03 -0.03 0.00 -0.80 0.00 0.00 34.13 30.37 3i1r s GLU 31 CO 0.82 -0.64 1.99 0.15 -1.33 0.00 0.00 175.26 176.25 3i1r s LYS 32 N -0.27 3.28 0.18 -4.83 1.02 -1.26 -4.91 119.74 112.94 3i1r s LYS 32 Ca 0.65 1.75 -0.31 0.00 0.02 0.00 0.00 55.97 58.07 3i1r s LYS 32 Cb -0.48 -4.27 -0.10 0.00 -0.52 0.00 0.00 37.83 32.46 3i1r s LYS 32 CO 0.46 -1.92 1.58 -0.48 -0.92 0.00 0.00 175.35 174.06 3i1r s LEU 33 N 7.40 4.37 0.06 3.17 0.05 -1.25 -4.77 118.68 127.71 3i1r s LEU 33 Ca 0.89 2.66 0.06 0.00 0.05 0.00 0.00 54.13 57.79 3i1r s LEU 33 Cb -0.28 -3.60 -0.03 0.00 -2.05 0.00 0.00 46.19 40.24 3i1r s LEU 33 CO 0.34 -0.84 -0.16 -1.61 -0.55 0.00 0.00 176.35 173.53 3i1r s GLU 34 N 1.03 1.01 -0.11 1.48 2.02 -1.26 -4.27 118.70 118.59 3i1r s GLU 34 Ca 0.70 -0.90 -0.30 0.00 0.02 0.00 0.00 54.97 54.49 3i1r s GLU 34 Cb -0.44 -1.08 0.12 0.00 0.10 0.00 0.00 34.13 32.83 3i1r s GLU 34 CO 0.32 0.26 0.98 -0.48 0.02 0.00 0.00 175.26 176.36 3i1r s LEU 35 N -1.42 -0.35 0.21 1.80 2.34 -0.69 -5.00 118.68 115.58 3i1r s LEU 35 Ca 0.02 0.24 -0.30 0.00 0.06 0.00 0.00 54.13 54.15 3i1r s LEU 35 Cb -0.09 1.88 -0.09 0.00 -0.56 0.00 0.00 46.19 47.33 3i1r s LEU 35 CO 0.02 -0.42 1.33 -0.54 -1.06 0.00 0.00 176.35 175.67 3i1r s LYS 36 N -1.86 4.37 0.19 1.48 1.02 -1.26 -2.01 119.74 121.67 3i1r s LYS 36 Ca 0.01 2.10 0.04 0.00 0.02 0.00 0.00 55.97 58.14 3i1r s LYS 36 Cb -0.01 -3.18 -0.01 0.00 -0.52 0.00 0.00 37.83 34.11 3i1r s LYS 36 CO -0.02 -0.27 0.18 1.63 -0.92 0.00 0.00 175.35 175.94 3i1r n LYS 37 N 2.51 0.26 -3.67 1.68 5.02 -0.38 -4.90 118.16 118.67 3i1r n LYS 37 Ca 0.06 -1.87 -0.37 0.00 -2.02 0.00 0.00 58.31 54.11 3i1r n LYS 37 Cb 0.42 1.57 -0.10 0.00 -0.02 0.00 0.00 35.03 36.90 3i1r n LYS 37 CO 0.00 0.00 0.00 0.12 -0.52 0.00 0.00 177.40 177.00 3i1r s PHE 38 N -2.92 3.25 -0.40 2.13 5.36 -1.26 -0.13 117.98 124.01 3i1r s PHE 38 Ca 0.22 0.10 -0.16 0.00 -0.96 0.00 0.00 56.93 56.14 3i1r s PHE 38 Cb 0.01 -2.29 0.01 0.00 -0.34 0.00 0.00 43.02 40.41 3i1r s PHE 38 CO 0.16 -0.06 0.35 0.34 -1.46 0.00 0.00 175.22 174.55 3i1r s ASP 39 N 1.32 6.15 0.41 6.13 -1.08 0.05 -4.95 116.67 124.70 3i1r s ASP 39 Ca 0.07 -0.71 0.20 0.00 -0.52 0.00 0.00 52.55 51.59 3i1r s ASP 39 Cb -0.14 -2.19 0.88 0.00 -1.46 0.00 0.00 42.92 40.01 3i1r s ASP 39 CO 0.06 -0.47 1.83 1.55 0.52 0.00 0.00 175.17 178.67 3i1r h PRO 40 N 8.64 0.00 0.00 4.34 0.13 -1.96 -1.73 132.00 141.42 3i1r h PRO 40 Ca -0.27 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.86 3i1r h PRO 40 Cb 1.12 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.25 3i1r h PRO 40 CO 0.74 0.30 -0.22 -0.39 -0.23 0.00 0.00 178.00 178.21 3i1r h VAL 41 N 0.00 0.00 -0.00 1.56 -1.51 -1.94 -3.18 116.25 111.17 3i1r h VAL 41 Ca -0.00 -0.50 0.00 0.00 -1.23 0.00 0.00 66.70 64.96 3i1r h VAL 41 Cb 0.72 1.36 0.00 0.00 -2.13 0.00 0.00 31.29 31.23 3i1r h VAL 41 CO 0.04 0.00 0.00 0.52 -1.23 0.00 0.00 177.57 176.90 3i1r n VAL 42 N -2.25 1.35 -2.79 7.19 0.31 -1.07 -5.00 118.33 116.07 3i1r n VAL 42 Ca 0.05 -1.49 -0.10 0.00 -0.01 0.00 0.00 64.34 62.78 3i1r n VAL 42 Cb 0.44 0.21 -0.03 0.00 -0.91 0.00 0.00 33.84 33.55 3i1r n VAL 42 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3i1r n ARG 43 N -0.85 -0.96 -3.98 5.55 3.00 -0.68 -4.87 116.66 113.87 3i1r n ARG 43 Ca 0.06 0.03 -0.10 0.00 -0.01 0.00 0.00 57.85 57.84 3i1r n ARG 43 Cb 0.41 -1.12 -0.07 0.00 0.00 0.00 0.00 32.46 31.67 3i1r n ARG 43 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.63 176.98 3i1r s GLN 44 N -3.73 1.12 -0.06 5.56 -1.52 -1.02 -5.02 119.66 114.99 3i1r s GLN 44 Ca 0.08 -1.19 -0.22 0.00 -1.95 0.00 0.00 55.36 52.08 3i1r s GLN 44 Cb -0.05 0.36 -0.04 0.00 -0.22 0.00 0.00 33.01 33.06 3i1r s GLN 44 CO 0.28 -0.40 0.62 -1.01 -0.25 0.00 0.00 175.29 174.54 3i1r s HIS 45 N -3.97 3.60 0.11 0.91 3.76 -1.26 -0.77 115.29 117.67 3i1r s HIS 45 Ca 0.17 1.16 -0.06 0.00 -0.15 0.00 0.00 55.06 56.19 3i1r s HIS 45 Cb 0.04 -2.70 -0.02 0.00 1.11 0.00 0.00 32.58 31.02 3i1r s HIS 45 CO -0.00 0.18 0.15 0.08 -0.85 0.00 0.00 174.74 174.30 3i1r s VAL 46 N 0.46 0.13 0.18 -0.90 1.01 0.82 -4.93 120.40 117.17 3i1r s VAL 46 Ca 0.33 -1.47 -0.32 0.00 0.00 0.00 0.00 61.98 60.52 3i1r s VAL 46 Cb -0.17 -1.62 -0.11 0.00 0.00 0.00 0.00 36.38 34.48 3i1r s VAL 46 CO 0.16 -0.59 1.68 -0.63 0.00 0.00 0.00 175.10 175.72 3i1r s ILE 47 N -3.93 2.33 -0.10 2.22 1.09 -1.26 -1.25 121.20 120.31 3i1r s ILE 47 Ca 0.12 0.19 -0.01 0.00 -1.10 0.00 0.00 60.65 59.85 3i1r s ILE 47 Cb 0.05 -3.12 -0.03 0.00 -1.06 0.00 0.00 42.46 38.31 3i1r s ILE 47 CO -0.06 0.01 -0.06 -0.31 -0.10 0.00 0.00 174.94 174.43 3i1r s TYR 48 N 1.42 2.97 0.00 3.97 2.02 -0.85 -0.85 117.35 126.03 3i1r s TYR 48 Ca 0.74 -0.08 0.00 0.00 -0.37 0.00 0.00 57.07 57.36 3i1r s TYR 48 Cb -0.47 -1.79 0.00 0.00 -0.40 0.00 0.00 41.96 39.30 3i1r s TYR 48 CO 0.32 0.22 0.00 1.17 -1.57 0.00 0.00 175.55 175.69 3i1r n LYS 49 N 2.62 2.98 -1.56 -0.62 4.81 -0.65 -1.70 118.16 124.04 3i1r n LYS 49 Ca -0.18 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.26 3i1r n LYS 49 Cb 0.53 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.58 3i1r n LYS 49 CO 0.00 0.00 0.00 -1.91 1.17 0.00 0.00 177.40 176.66 3i1r n GLU 50 N 0.00 -4.36 0.00 1.64 4.07 -1.26 -1.57 120.64 119.16 3i1r n GLU 50 Ca 0.00 3.15 0.00 0.00 -0.06 0.00 0.00 57.16 60.25 3i1r n GLU 50 Cb 0.00 -3.47 0.00 0.00 -0.06 0.00 0.00 31.44 27.91 3i1r n GLU 50 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3i1r n ALA 51 N 0.31 0.00 -0.33 4.31 0.00 -1.26 -4.18 120.51 119.36 3i1r n ALA 51 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i1r n ALA 51 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3i1r n ALA 51 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13