#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1r s LYS 2 N 0.00 2.34 1.15 2.12 2.20 -1.26 -4.96 119.74 121.34 3i1r s LYS 2 Ca 0.00 1.38 -0.18 0.00 -0.36 0.00 0.00 55.97 56.80 3i1r s LYS 2 Cb 0.00 -4.52 0.27 0.00 -1.51 0.00 0.00 37.83 32.07 3i1r s LYS 2 CO 0.00 -3.01 1.15 1.03 -0.36 0.00 0.00 175.35 174.16 3i1r s ARG 3 N 7.77 -0.84 0.09 4.03 1.81 -1.26 -4.97 118.95 125.58 3i1r s ARG 3 Ca 0.93 -0.12 0.02 0.00 -1.72 0.00 0.00 55.73 54.84 3i1r s ARG 3 Cb -0.19 -1.65 -0.24 0.00 -0.45 0.00 0.00 34.95 32.42 3i1r s ARG 3 CO 0.27 -3.45 1.18 1.79 -0.68 0.00 0.00 175.30 174.41 3i1r h THR 4 N -2.39 1.57 -2.81 0.02 1.35 -2.10 -3.41 112.91 105.14 3i1r h THR 4 Ca -0.45 -3.23 -0.70 0.00 -0.55 0.00 0.00 66.41 61.48 3i1r h THR 4 Cb 1.28 2.87 -0.19 0.00 -1.73 0.00 0.00 68.15 70.38 3i1r h THR 4 CO 0.36 0.92 0.48 0.12 -0.25 0.00 0.00 175.52 177.15 3i1r s PHE 5 N -2.68 3.14 -0.40 4.73 2.19 -1.26 -4.98 117.98 118.72 3i1r s PHE 5 Ca -0.02 -1.27 -0.15 0.00 0.33 0.00 0.00 56.93 55.82 3i1r s PHE 5 Cb 0.09 -4.14 0.02 0.00 -1.31 0.00 0.00 43.02 37.68 3i1r s PHE 5 CO 0.85 -1.38 0.31 -0.65 1.83 0.00 0.00 175.22 176.18 3i1r s GLN 6 N 2.44 3.04 0.48 10.12 -1.52 -1.26 -5.07 119.66 127.88 3i1r s GLN 6 Ca 0.23 -0.95 -0.22 0.00 -1.95 0.00 0.00 55.36 52.47 3i1r s GLN 6 Cb -0.12 -3.96 -0.07 0.00 -0.22 0.00 0.00 33.01 28.63 3i1r s GLN 6 CO -0.03 -0.73 1.17 -1.25 -0.25 0.00 0.00 175.29 174.20 3i1r s PRO 7 N 1.73 3.67 -0.30 2.91 0.04 -1.26 -5.05 135.00 136.74 3i1r s PRO 7 Ca 0.06 1.77 -0.15 0.00 0.04 0.00 0.00 61.00 62.72 3i1r s PRO 7 Cb -0.19 -2.34 0.16 0.00 0.04 0.00 0.00 34.50 32.18 3i1r s PRO 7 CO 0.10 -0.63 1.00 0.45 0.04 0.00 0.00 177.00 177.96 3i1r s SER 8 N -1.40 -0.55 0.06 6.66 0.15 -1.26 -5.08 113.70 112.28 3i1r s SER 8 Ca 0.65 0.77 -0.02 0.00 0.70 0.00 0.00 55.95 58.06 3i1r s SER 8 Cb -0.28 1.56 -0.27 0.00 -1.71 0.00 0.00 66.02 65.31 3i1r s SER 8 CO 0.34 -0.11 1.07 1.62 1.20 0.00 0.00 173.24 177.36 3i1r h VAL 9 N 5.40 1.41 0.31 4.45 3.04 -1.97 0.28 116.25 129.17 3i1r h VAL 9 Ca -0.18 -3.03 -0.00 0.00 -1.01 0.00 0.00 66.70 62.48 3i1r h VAL 9 Cb 1.13 2.86 -0.04 0.00 -2.01 0.00 0.00 31.29 33.24 3i1r h VAL 9 CO 0.10 0.87 -0.52 0.25 -1.01 0.00 0.00 177.57 177.26 3i1r h LEU 10 N 0.06 -1.49 0.57 3.16 5.85 -1.99 -0.94 115.31 120.51 3i1r h LEU 10 Ca -0.15 0.14 -0.02 0.00 0.84 0.00 0.00 57.88 58.69 3i1r h LEU 10 Cb 1.96 0.52 -0.02 0.00 0.37 0.00 0.00 40.66 43.49 3i1r h LEU 10 CO 0.18 -0.61 -0.50 0.11 -0.34 0.00 0.00 178.44 177.28 3i1r h LYS 11 N -0.88 -1.01 -0.71 1.25 1.57 -1.97 -1.55 116.57 113.28 3i1r h LYS 11 Ca -0.03 0.07 0.20 0.00 -1.87 0.00 0.00 60.65 59.01 3i1r h LYS 11 Cb 0.81 0.23 -0.13 0.00 0.08 0.00 0.00 32.23 33.22 3i1r h LYS 11 CO -0.18 -0.67 0.02 -2.13 -0.57 0.00 0.00 179.45 175.92 3i1r n ARG 12 N -5.58 -0.06 0.09 3.15 0.63 0.08 0.92 116.66 115.89 3i1r n ARG 12 Ca -0.13 1.06 -0.06 0.00 -0.92 0.00 0.00 57.85 57.81 3i1r n ARG 12 Cb 0.47 -1.69 -0.01 0.00 0.45 0.00 0.00 32.46 31.67 3i1r n ARG 12 CO 0.00 0.00 0.00 -0.91 -2.51 0.00 0.00 177.63 174.21 3i1r h ASN 13 N 0.00 0.07 0.59 6.15 -0.26 -0.39 -2.15 115.58 119.59 3i1r h ASN 13 Ca 0.43 -0.06 -0.19 0.00 -0.56 0.00 0.00 56.30 55.93 3i1r h ASN 13 Cb 0.90 -0.02 -0.01 0.00 -1.06 0.00 0.00 38.32 38.13 3i1r h ASN 13 CO -0.67 0.90 -0.84 0.03 -1.06 0.00 0.00 177.43 175.80 3i1r h ARG 14 N 0.03 0.17 0.08 0.81 3.08 0.15 -0.53 114.38 118.17 3i1r h ARG 14 Ca -0.02 -0.18 -0.37 0.00 0.07 0.00 0.00 59.98 59.48 3i1r h ARG 14 Cb 1.53 0.05 -0.03 0.00 0.08 0.00 0.00 29.97 31.59 3i1r h ARG 14 CO 0.12 0.92 -2.13 0.43 -1.07 0.00 0.00 179.97 178.23 3i1r n SER 15 N -3.67 2.07 -0.14 7.04 7.64 0.21 -4.65 113.62 122.13 3i1r n SER 15 Ca -0.03 0.11 0.04 0.00 1.01 0.00 0.00 58.87 60.00 3i1r n SER 15 Cb 0.78 -0.73 0.05 0.00 -1.01 0.00 0.00 64.21 63.31 3i1r n SER 15 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 3i1r n HIS 16 N -3.46 0.00 -1.69 1.43 8.25 -0.81 -4.90 115.22 114.03 3i1r n HIS 16 Ca -0.37 -0.49 -0.29 0.00 -0.26 0.00 0.00 57.72 56.31 3i1r n HIS 16 Cb 1.01 -0.08 0.14 0.00 1.12 0.00 0.00 29.99 32.18 3i1r n HIS 16 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 3i1r s GLY 17 N -1.53 1.62 0.16 -1.41 0.00 -0.21 -4.84 107.32 101.11 3i1r s GLY 17 Ca 0.12 -0.71 -0.15 0.00 0.00 0.00 0.00 44.72 43.97 3i1r s GLY 17 CO 0.01 -0.12 1.75 -2.75 0.00 0.00 0.00 173.10 172.00 3i1r h PHE 18 N -1.45 0.26 -0.11 1.90 3.04 -1.86 -2.59 116.94 116.12 3i1r h PHE 18 Ca -0.48 0.02 -0.19 0.00 3.98 0.00 0.00 57.97 61.30 3i1r h PHE 18 Cb 1.31 -0.06 -0.00 0.00 2.56 0.00 0.00 35.95 39.76 3i1r h PHE 18 CO -0.12 0.10 -0.72 0.00 -2.02 0.00 0.00 178.31 175.55 3i1r h ARG 19 N 0.31 0.50 0.00 1.11 3.08 -1.93 -0.12 114.38 117.32 3i1r h ARG 19 Ca 0.18 -0.40 -0.03 0.00 0.07 0.00 0.00 59.98 59.81 3i1r h ARG 19 Cb 0.16 0.08 -0.00 0.00 0.08 0.00 0.00 29.97 30.29 3i1r h ARG 19 CO -0.18 1.03 -0.13 0.00 -1.07 0.00 0.00 179.97 179.61 3i1r h ALA 20 N 0.86 1.74 0.05 0.04 0.00 -1.79 0.18 119.26 120.34 3i1r h ALA 20 Ca -0.03 -0.12 -0.25 0.00 0.00 0.00 0.00 54.91 54.51 3i1r h ALA 20 Cb 1.30 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 19.08 3i1r h ALA 20 CO 0.13 0.16 -1.06 -0.09 0.00 0.00 0.00 179.25 178.39 3i1r h ARG 21 N 0.00 0.42 0.00 0.00 2.43 -1.06 -3.07 114.38 113.10 3i1r h ARG 21 Ca -0.00 -0.52 0.00 0.00 -0.81 0.00 0.00 59.98 58.65 3i1r h ARG 21 Cb 0.24 0.16 0.00 0.00 -0.42 0.00 0.00 29.97 29.95 3i1r h ARG 21 CO 0.02 1.18 0.00 -0.12 -1.51 0.00 0.00 179.97 179.54 3i1r n MET 22 N -3.71 0.18 -0.15 0.20 1.56 0.37 -0.85 117.12 114.72 3i1r n MET 22 Ca -0.08 0.06 0.10 0.00 -0.27 0.00 0.00 57.70 57.51 3i1r n MET 22 Cb 0.90 -1.50 0.29 0.00 2.15 0.00 0.00 33.22 35.06 3i1r n MET 22 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 175.97 175.24 3i1r n ALA 23 N -1.39 2.47 -3.55 -5.12 0.00 0.19 -4.72 120.51 108.39 3i1r n ALA 23 Ca 0.09 -0.74 -0.11 0.00 0.00 0.00 0.00 53.44 52.68 3i1r n ALA 23 Cb 0.24 -0.99 -0.09 0.00 0.00 0.00 0.00 19.45 18.61 3i1r n ALA 23 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.50 177.42 3i1r s THR 24 N -1.60 -0.01 0.08 0.00 -1.32 -1.25 -5.04 115.64 106.50 3i1r s THR 24 Ca 0.34 0.03 -0.06 0.00 -1.21 0.00 0.00 61.69 60.79 3i1r s THR 24 Cb 0.19 -0.75 0.09 0.00 -1.51 0.00 0.00 72.50 70.51 3i1r s THR 24 CO 0.27 0.01 0.53 1.17 -2.21 0.00 0.00 174.62 174.38 3i1r n LYS 25 N 3.54 -0.08 0.10 7.08 3.00 -1.26 -0.10 118.16 130.45 3i1r n LYS 25 Ca -0.18 0.52 -0.16 0.00 -0.00 0.00 0.00 58.31 58.49 3i1r n LYS 25 Cb 0.56 -0.78 -0.11 0.00 0.00 0.00 0.00 35.03 34.71 3i1r n LYS 25 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.40 176.49 3i1r h ASN 26 N 0.00 0.51 -0.28 3.14 -0.26 -1.97 -2.47 115.58 114.26 3i1r h ASN 26 Ca 0.12 -0.49 0.05 0.00 -0.56 0.00 0.00 56.30 55.42 3i1r h ASN 26 Cb 0.21 -0.16 -0.08 0.00 -1.06 0.00 0.00 38.32 37.23 3i1r h ASN 26 CO -0.34 1.35 -0.46 1.23 -1.06 0.00 0.00 177.43 178.15 3i1r h GLY 27 N 1.32 -0.74 0.37 2.83 0.00 -0.62 0.20 103.07 106.43 3i1r h GLY 27 Ca -0.13 0.58 0.13 0.00 0.00 0.00 0.00 47.33 47.91 3i1r h GLY 27 CO 0.20 -0.19 0.51 3.21 0.00 0.00 0.00 176.54 180.27 3i1r h ARG 28 N -0.43 0.76 -0.88 4.80 3.08 0.05 0.28 114.38 122.04 3i1r h ARG 28 Ca 0.09 -0.05 0.08 0.00 0.07 0.00 0.00 59.98 60.18 3i1r h ARG 28 Cb 0.62 -0.17 -0.06 0.00 0.08 0.00 0.00 29.97 30.43 3i1r h ARG 28 CO -0.50 0.50 0.57 1.96 -1.07 0.00 0.00 179.97 181.43 3i1r h GLN 29 N 0.78 0.90 -0.96 0.04 4.20 -0.62 0.18 115.11 119.63 3i1r h GLN 29 Ca 0.46 -0.05 0.01 0.00 0.06 0.00 0.00 58.65 59.12 3i1r h GLN 29 Cb 0.55 -0.20 -0.05 0.00 0.30 0.00 0.00 27.48 28.08 3i1r h GLN 29 CO -0.30 0.60 0.62 0.28 -0.67 0.00 0.00 178.83 179.36 3i1r h VAL 30 N 0.93 1.25 0.66 -0.54 2.07 0.26 -1.20 116.25 119.68 3i1r h VAL 30 Ca 0.39 -0.48 -0.03 0.00 0.82 0.00 0.00 66.70 67.40 3i1r h VAL 30 Cb 0.30 -0.15 0.01 0.00 -1.52 0.00 0.00 31.29 29.93 3i1r h VAL 30 CO -0.16 0.25 -0.32 -0.07 0.02 0.00 0.00 177.57 177.29 3i1r h LEU 31 N 1.31 -0.76 -0.12 2.57 3.38 -0.31 -2.37 115.31 119.01 3i1r h LEU 31 Ca 0.35 -0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.32 3i1r h LEU 31 Cb -0.13 0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.80 3i1r h LEU 31 CO -0.07 -0.43 -0.07 0.00 0.09 0.00 0.00 178.44 177.96 3i1r n ALA 32 N -2.60 -0.08 -0.23 1.53 0.00 0.38 -0.77 120.51 118.75 3i1r n ALA 32 Ca -0.13 0.10 0.03 0.00 0.00 0.00 0.00 53.44 53.45 3i1r n ALA 32 Cb 0.37 0.27 0.13 0.00 0.00 0.00 0.00 19.45 20.22 3i1r n ALA 32 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1r h ARG 33 N 0.00 0.10 -0.07 0.00 3.08 -1.20 0.79 114.38 117.08 3i1r h ARG 33 Ca 0.02 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 60.06 3i1r h ARG 33 Cb 0.05 -0.02 -0.00 0.00 0.08 0.00 0.00 29.97 30.08 3i1r h ARG 33 CO -0.12 0.06 0.02 0.00 -1.07 0.00 0.00 179.97 178.87 3i1r h ARG 34 N 0.10 0.11 -0.50 0.04 3.08 -0.61 0.84 114.38 117.44 3i1r h ARG 34 Ca 0.37 -0.02 0.10 0.00 0.07 0.00 0.00 59.98 60.50 3i1r h ARG 34 Cb 0.62 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.62 3i1r h ARG 34 CO -0.61 0.26 0.34 0.00 -1.07 0.00 0.00 179.97 178.90 3i1r h ARG 35 N -0.07 0.22 0.00 0.04 3.08 0.37 0.15 114.38 118.17 3i1r h ARG 35 Ca 0.02 -0.01 -0.07 0.00 0.07 0.00 0.00 59.98 59.99 3i1r h ARG 35 Cb 0.20 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.19 3i1r h ARG 35 CO -0.00 0.15 -0.33 0.00 -1.07 0.00 0.00 179.97 178.71 3i1r h ALA 36 N 1.75 0.81 0.00 0.04 0.00 -0.25 -2.51 119.26 119.09 3i1r h ALA 36 Ca 0.23 -0.30 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 3i1r h ALA 36 Cb 0.62 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.36 3i1r h ALA 36 CO -0.04 0.41 -0.03 -0.22 0.00 0.00 0.00 179.25 179.37 3i1r h LYS 37 N 0.00 0.00 0.00 0.00 3.64 0.17 -3.47 116.57 116.91 3i1r h LYS 37 Ca -0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 3i1r h LYS 37 Cb 1.20 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.02 3i1r h LYS 37 CO 0.04 0.03 0.00 0.41 -2.27 0.00 0.00 179.45 177.67 3i1r n GLY 38 N 1.04 0.82 3.71 5.01 0.00 -0.28 -5.02 105.19 110.48 3i1r n GLY 38 Ca 0.04 -0.62 -0.40 0.00 0.00 0.00 0.00 46.02 45.04 3i1r n GLY 38 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3i1r n ARG 39 N -1.67 1.81 0.12 1.61 3.00 -0.98 -4.93 116.66 115.63 3i1r n ARG 39 Ca 0.00 0.65 0.06 0.00 -0.00 0.00 0.00 57.85 58.56 3i1r n ARG 39 Cb 0.19 -2.45 0.02 0.00 0.00 0.00 0.00 32.46 30.22 3i1r n ARG 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 3i1r h ALA 40 N 1.79 0.69 -3.02 5.13 0.00 -1.95 -3.42 119.26 118.47 3i1r h ALA 40 Ca -0.49 -0.36 -0.61 0.00 0.00 0.00 0.00 54.91 53.45 3i1r h ALA 40 Cb 1.30 0.05 -0.40 0.00 0.00 0.00 0.00 17.79 18.74 3i1r h ALA 40 CO 0.58 0.42 -0.72 1.03 0.00 0.00 0.00 179.25 180.57 3i1r s ARG 41 N -3.10 1.49 0.31 0.00 0.52 -1.26 -5.00 118.95 111.91 3i1r s ARG 41 Ca 0.02 -2.24 0.06 0.00 -0.52 0.00 0.00 55.73 53.04 3i1r s ARG 41 Cb 0.08 -2.54 0.86 0.00 0.52 0.00 0.00 34.95 33.87 3i1r s ARG 41 CO 0.76 -1.18 1.50 1.28 0.02 0.00 0.00 175.30 177.68 3i1r n LEU 42 N 3.28 -0.01 0.00 2.53 7.99 -1.26 -4.26 117.00 125.26 3i1r n LEU 42 Ca 0.10 1.62 0.00 0.00 -0.01 0.00 0.00 56.01 57.72 3i1r n LEU 42 Cb 0.35 -0.63 0.00 0.00 -0.11 0.00 0.00 43.42 43.03 3i1r n LEU 42 CO 0.25 -1.67 0.00 0.35 -1.51 0.00 0.00 177.39 174.81 3i1r n THR 43 N -5.36 0.00 -0.19 -5.08 -2.24 -1.26 -5.00 114.28 95.14 3i1r n THR 43 Ca 0.26 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.04 3i1r n THR 43 Cb 0.85 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 69.08 3i1r n THR 43 CO 0.00 0.00 0.00 0.52 -0.57 0.00 0.00 175.07 175.02 3i1r n VAL 44 N -0.12 -0.53 -0.66 2.28 0.31 -1.26 -4.70 118.33 113.65 3i1r n VAL 44 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3i1r n VAL 44 Cb 0.00 -0.64 0.00 0.00 -0.91 0.00 0.00 33.84 32.29 3i1r n VAL 44 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 3i1r n SER 45 N 0.00 0.43 -0.14 4.52 7.64 -1.26 -4.77 113.62 120.03 3i1r n SER 45 Ca 0.00 0.00 0.15 0.00 1.01 0.00 0.00 58.87 60.03 3i1r n SER 45 Cb 0.00 0.00 0.82 0.00 -1.01 0.00 0.00 64.21 64.02 3i1r n SER 45 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20