#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8i s LYS 2 N 0.00 4.26 0.61 0.03 2.20 -1.26 -5.04 119.74 120.54 3i8i s LYS 2 Ca 0.00 1.11 -0.05 0.00 -0.36 0.00 0.00 55.97 56.67 3i8i s LYS 2 Cb 0.00 -3.61 0.13 0.00 -1.51 0.00 0.00 37.83 32.84 3i8i s LYS 2 CO 0.00 -0.46 0.83 0.54 -0.36 0.00 0.00 175.35 175.90 3i8i n ARG 3 N 5.73 -0.35 0.12 4.03 5.12 -1.26 -5.02 116.66 125.03 3i8i n ARG 3 Ca 0.07 -1.76 -0.00 0.00 -1.93 0.00 0.00 57.85 54.22 3i8i n ARG 3 Cb 0.48 -0.70 0.05 0.00 -1.16 0.00 0.00 32.46 31.13 3i8i n ARG 3 CO 0.00 0.00 0.00 1.79 -1.93 0.00 0.00 177.63 177.49 3i8i h THR 4 N -0.98 1.21 -3.26 0.55 1.35 -2.09 -3.42 112.91 106.27 3i8i h THR 4 Ca -0.27 -2.47 -0.67 0.00 -0.55 0.00 0.00 66.41 62.45 3i8i h THR 4 Cb 0.87 2.44 -0.17 0.00 -1.73 0.00 0.00 68.15 69.57 3i8i h THR 4 CO 0.24 0.64 0.17 0.86 -0.25 0.00 0.00 175.52 177.18 3i8i s TRP 5 N -3.07 2.99 -0.76 4.73 -0.11 -1.26 -4.95 118.94 116.51 3i8i s TRP 5 Ca 0.02 -0.39 0.03 0.00 1.22 0.00 0.00 56.10 56.97 3i8i s TRP 5 Cb 0.10 -3.65 0.18 0.00 -1.50 0.00 0.00 33.47 28.60 3i8i s TRP 5 CO 0.76 -1.10 0.58 -0.65 -4.62 0.00 0.00 176.95 171.92 3i8i s GLN 6 N 2.94 2.73 0.19 5.86 -1.52 -1.26 -5.07 119.66 123.52 3i8i s GLN 6 Ca 0.19 -3.29 -0.23 0.00 -1.95 0.00 0.00 55.36 50.08 3i8i s GLN 6 Cb -0.17 -3.61 -0.14 0.00 -0.22 0.00 0.00 33.01 28.87 3i8i s GLN 6 CO 0.14 -1.27 0.40 -2.30 -0.25 0.00 0.00 175.29 172.00 3i8i n PRO 7 N 2.15 0.00 -3.15 2.91 -0.02 -1.26 -4.98 135.00 130.65 3i8i n PRO 7 Ca 0.20 0.00 0.04 0.00 -2.02 0.00 0.00 63.50 61.72 3i8i n PRO 7 Cb 0.36 -0.84 -0.00 0.00 -0.02 0.00 0.00 33.50 33.00 3i8i n PRO 7 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3i8i s ASN 8 N -0.84 -1.39 0.35 2.55 3.04 -1.26 -5.05 114.94 112.34 3i8i s ASN 8 Ca 0.53 0.16 0.11 0.00 0.04 0.00 0.00 52.86 53.70 3i8i s ASN 8 Cb -0.75 1.88 0.89 0.00 -1.54 0.00 0.00 41.25 41.73 3i8i s ASN 8 CO 0.48 -0.25 1.79 0.03 -3.04 0.00 0.00 177.10 176.11 3i8i h ARG 9 N 7.85 0.60 -0.22 0.43 3.08 -1.96 0.33 114.38 124.48 3i8i h ARG 9 Ca -0.03 -0.04 -0.09 0.00 0.07 0.00 0.00 59.98 59.90 3i8i h ARG 9 Cb 1.19 -0.13 -0.00 0.00 0.08 0.00 0.00 29.97 31.10 3i8i h ARG 9 CO 0.10 0.39 -0.21 -0.09 -1.07 0.00 0.00 179.97 179.09 3i8i h ARG 10 N 0.61 0.53 -0.68 0.04 2.43 -1.96 -2.48 114.38 112.87 3i8i h ARG 10 Ca 0.56 -0.28 -0.07 0.00 -0.81 0.00 0.00 59.98 59.38 3i8i h ARG 10 Cb 1.07 0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 30.60 3i8i h ARG 10 CO -0.32 0.86 0.16 -0.22 -1.51 0.00 0.00 179.97 178.94 3i8i h LYS 11 N 0.21 1.09 -0.50 0.20 1.63 -1.67 0.48 116.57 118.00 3i8i h LYS 11 Ca 0.03 -0.26 0.01 0.00 -0.85 0.00 0.00 60.65 59.58 3i8i h LYS 11 Cb 0.76 -0.14 -0.03 0.00 -0.60 0.00 0.00 32.23 32.23 3i8i h LYS 11 CO 0.05 0.97 0.33 -0.09 -3.45 0.00 0.00 179.45 177.27 3i8i h ARG 12 N 1.01 0.66 -0.06 1.90 2.43 -0.31 0.27 114.38 120.29 3i8i h ARG 12 Ca 0.21 -0.04 -0.06 0.00 -0.81 0.00 0.00 59.98 59.28 3i8i h ARG 12 Cb 0.38 -0.15 0.00 0.00 -0.42 0.00 0.00 29.97 29.78 3i8i h ARG 12 CO 0.00 0.44 -0.21 0.00 -1.51 0.00 0.00 179.97 178.70 3i8i h ALA 13 N 1.19 0.10 -0.90 2.80 0.00 -1.13 -0.95 119.26 120.37 3i8i h ALA 13 Ca 0.18 -0.39 0.20 0.00 0.00 0.00 0.00 54.91 54.90 3i8i h ALA 13 Cb -0.08 -0.01 -0.07 0.00 0.00 0.00 0.00 17.79 17.63 3i8i h ALA 13 CO -0.04 0.07 0.59 0.87 0.00 0.00 0.00 179.25 180.75 3i8i h LYS 14 N -0.28 0.43 0.01 0.00 6.56 0.13 0.66 116.57 124.08 3i8i h LYS 14 Ca -0.01 -0.03 -0.37 0.00 -1.06 0.00 0.00 60.65 59.19 3i8i h LYS 14 Cb 0.84 -0.10 -0.06 0.00 -0.57 0.00 0.00 32.23 32.34 3i8i h LYS 14 CO 0.04 0.28 -2.31 2.41 -2.06 0.00 0.00 179.45 177.81 3i8i n THR 15 N -4.53 1.49 -0.35 -0.16 -1.04 0.07 -4.59 114.28 105.18 3i8i n THR 15 Ca 0.19 -0.72 0.02 0.00 -2.04 0.00 0.00 64.05 61.51 3i8i n THR 15 Cb 0.68 -1.02 0.03 0.00 -1.82 0.00 0.00 70.33 68.20 3i8i n THR 15 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 3i8i n HIS 16 N -3.05 0.00 -0.71 -1.42 8.25 -0.37 -4.90 115.22 113.03 3i8i n HIS 16 Ca -0.36 -0.59 -0.31 0.00 -0.26 0.00 0.00 57.72 56.20 3i8i n HIS 16 Cb 1.07 -0.07 0.16 0.00 1.12 0.00 0.00 29.99 32.27 3i8i n HIS 16 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3i8i n GLY 17 N -0.70 -0.59 0.41 -1.41 0.00 0.22 -4.19 105.19 98.94 3i8i n GLY 17 Ca 0.04 -0.71 -0.19 0.00 0.00 0.00 0.00 46.02 45.16 3i8i n GLY 17 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 3i8i h PHE 18 N -1.82 -0.94 -0.56 1.61 3.57 -1.93 0.10 116.94 116.97 3i8i h PHE 18 Ca -0.43 -0.02 0.11 0.00 3.53 0.00 0.00 57.97 61.16 3i8i h PHE 18 Cb 1.27 0.31 -0.11 0.00 2.79 0.00 0.00 35.95 40.22 3i8i h PHE 18 CO 0.48 -0.58 -0.12 0.00 -2.23 0.00 0.00 178.31 175.86 3i8i h ARG 19 N -1.03 0.01 -0.55 1.11 3.08 -1.92 0.18 114.38 115.26 3i8i h ARG 19 Ca -0.10 -0.00 0.10 0.00 0.07 0.00 0.00 59.98 60.04 3i8i h ARG 19 Cb 0.78 -0.00 -0.08 0.00 0.08 0.00 0.00 29.97 30.75 3i8i h ARG 19 CO 0.17 0.01 0.13 0.00 -1.07 0.00 0.00 179.97 179.21 3i8i h ALA 20 N 1.56 0.65 -0.76 0.04 0.00 -1.75 -0.49 119.26 118.50 3i8i h ALA 20 Ca 0.27 0.11 -0.00 0.00 0.00 0.00 0.00 54.91 55.29 3i8i h ALA 20 Cb 0.42 0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.31 3i8i h ALA 20 CO -0.57 -0.29 0.47 0.00 0.00 0.00 0.00 179.25 178.86 3i8i h ARG 21 N 0.27 1.03 0.00 0.00 2.47 0.15 -2.70 114.38 115.62 3i8i h ARG 21 Ca 0.28 -0.09 0.00 0.00 -1.26 0.00 0.00 59.98 58.91 3i8i h ARG 21 Cb 0.39 -0.22 0.00 0.00 -1.65 0.00 0.00 29.97 28.49 3i8i h ARG 21 CO -0.35 0.73 0.00 0.52 0.56 0.00 0.00 179.97 181.43 3i8i h MET 22 N 1.04 0.00 0.00 0.04 2.86 0.85 -1.99 114.93 117.73 3i8i h MET 22 Ca 0.27 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.91 3i8i h MET 22 Cb -0.05 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.61 3i8i h MET 22 CO -0.05 0.00 0.00 0.54 1.06 0.00 0.00 176.91 178.46 3i8i n ARG 23 N -2.97 0.00 -1.73 1.72 1.74 -0.79 -4.80 116.66 109.83 3i8i n ARG 23 Ca -0.00 0.07 -0.38 0.00 -0.77 0.00 0.00 57.85 56.77 3i8i n ARG 23 Cb 0.21 -0.85 0.05 0.00 -1.02 0.00 0.00 32.46 30.85 3i8i n ARG 23 CO 0.00 0.00 0.00 -2.37 -1.52 0.00 0.00 177.63 173.74 3i8i n THR 24 N -0.72 4.15 0.11 0.55 5.66 -1.25 -4.93 114.28 117.84 3i8i n THR 24 Ca 0.00 -0.50 -0.03 0.00 -3.05 0.00 0.00 64.05 60.47 3i8i n THR 24 Cb 0.00 -1.58 0.16 0.00 -1.55 0.00 0.00 70.33 67.36 3i8i n THR 24 CO 0.00 0.00 0.00 1.55 -3.05 0.00 0.00 175.07 173.57 3i8i h PRO 25 N 1.12 0.16 0.00 1.09 0.13 -1.88 -2.60 132.00 130.02 3i8i h PRO 25 Ca -0.51 -0.10 0.00 0.00 -0.87 0.00 0.00 66.00 64.52 3i8i h PRO 25 Cb 1.32 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.46 3i8i h PRO 25 CO 0.56 0.68 0.00 0.78 -0.23 0.00 0.00 178.00 179.78 3i8i h GLY 26 N 1.52 0.00 1.17 1.56 0.00 -1.92 -2.06 103.07 103.34 3i8i h GLY 26 Ca -0.00 0.00 -0.32 0.00 0.00 0.00 0.00 47.33 47.01 3i8i h GLY 26 CO 0.08 0.00 -1.58 -1.33 0.00 0.00 0.00 176.54 173.72 3i8i h GLY 27 N 2.26 0.37 1.68 4.60 0.00 -1.58 -2.51 103.07 107.88 3i8i h GLY 27 Ca 0.00 -0.95 -0.04 0.00 0.00 0.00 0.00 47.33 46.34 3i8i h GLY 27 CO 0.00 0.83 0.00 3.21 0.00 0.00 0.00 176.54 180.58 3i8i h ARG 28 N 0.09 0.41 -0.35 4.80 3.08 -1.05 -0.54 114.38 120.82 3i8i h ARG 28 Ca -0.27 -0.07 -0.15 0.00 0.07 0.00 0.00 59.98 59.56 3i8i h ARG 28 Cb 2.06 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 32.03 3i8i h ARG 28 CO 0.18 0.44 -0.38 0.87 -1.07 0.00 0.00 179.97 180.01 3i8i h LYS 29 N 0.40 0.84 0.16 0.04 1.79 -1.38 0.38 116.57 118.80 3i8i h LYS 29 Ca 0.09 -0.43 0.02 0.00 -2.18 0.00 0.00 60.65 58.14 3i8i h LYS 29 Cb 0.26 0.01 -0.04 0.00 -1.58 0.00 0.00 32.23 30.89 3i8i h LYS 29 CO 0.01 1.07 -0.32 0.28 -1.08 0.00 0.00 179.45 179.41 3i8i h VAL 30 N 0.69 0.32 -0.34 0.50 2.07 -0.71 0.89 116.25 119.68 3i8i h VAL 30 Ca 0.06 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.65 3i8i h VAL 30 Cb 0.95 0.32 -0.07 0.00 -1.52 0.00 0.00 31.29 30.97 3i8i h VAL 30 CO 0.09 0.00 -0.09 -0.07 0.02 0.00 0.00 177.57 177.52 3i8i h LEU 31 N -0.57 -0.32 -0.82 2.57 3.38 -0.99 -0.83 115.31 117.73 3i8i h LEU 31 Ca 0.02 0.10 0.20 0.00 0.09 0.00 0.00 57.88 58.29 3i8i h LEU 31 Cb 0.58 0.21 -0.12 0.00 0.09 0.00 0.00 40.66 41.42 3i8i h LEU 31 CO -0.16 -0.12 0.23 0.50 0.09 0.00 0.00 178.44 178.99 3i8i h LYS 32 N -0.00 0.26 -0.25 1.13 3.64 0.18 -0.05 116.57 121.48 3i8i h LYS 32 Ca 0.16 -0.02 -0.16 0.00 -1.27 0.00 0.00 60.65 59.36 3i8i h LYS 32 Cb 0.25 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 32.01 3i8i h LYS 32 CO -0.35 0.17 -0.48 0.00 -2.27 0.00 0.00 179.45 176.52 3i8i h ARG 33 N 0.27 0.77 0.00 1.90 3.08 0.47 -0.63 114.38 120.24 3i8i h ARG 33 Ca 0.49 -0.49 -0.05 0.00 0.07 0.00 0.00 59.98 60.00 3i8i h ARG 33 Cb 0.91 0.06 -0.01 0.00 0.08 0.00 0.00 29.97 31.02 3i8i h ARG 33 CO -0.57 1.12 -0.23 0.00 -1.07 0.00 0.00 179.97 179.22 3i8i h ARG 34 N 0.52 0.00 0.01 0.04 3.08 -0.26 -2.28 114.38 115.48 3i8i h ARG 34 Ca 0.01 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.06 3i8i h ARG 34 Cb 1.09 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.14 3i8i h ARG 34 CO 0.11 0.23 -0.00 0.00 -1.07 0.00 0.00 179.97 179.23 3i8i h ARG 35 N 0.00 -0.01 0.00 0.04 3.08 -0.95 -1.88 114.38 114.66 3i8i h ARG 35 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3i8i h ARG 35 Cb 0.63 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.68 3i8i h ARG 35 CO 0.03 0.48 0.12 0.94 -1.07 0.00 0.00 179.97 180.47 3i8i n GLN 36 N -4.71 0.00 -0.02 0.04 7.27 -0.25 -0.77 117.38 118.94 3i8i n GLN 36 Ca -0.05 0.28 0.01 0.00 0.07 0.00 0.00 57.00 57.31 3i8i n GLN 36 Cb 0.24 -1.62 -0.08 0.00 2.41 0.00 0.00 30.24 31.19 3i8i n GLN 36 CO 0.00 0.00 0.00 1.17 0.07 0.00 0.00 177.06 178.30 3i8i n LYS 37 N -1.25 1.16 0.00 3.69 4.81 -0.87 -5.03 118.16 120.67 3i8i n LYS 37 Ca 0.00 -0.06 0.00 0.00 -0.87 0.00 0.00 58.31 57.38 3i8i n LYS 37 Cb 0.12 -1.26 0.00 0.00 0.02 0.00 0.00 35.03 33.91 3i8i n LYS 37 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3i8i n GLY 38 N 2.09 0.55 3.60 3.14 0.00 0.05 -5.04 105.19 109.58 3i8i n GLY 38 Ca -0.08 0.00 -0.61 0.00 0.00 0.00 0.00 46.02 45.34 3i8i n GLY 38 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i8i n ARG 39 N -1.49 0.24 0.10 1.61 5.12 -0.74 -4.74 116.66 116.76 3i8i n ARG 39 Ca 0.00 0.09 0.09 0.00 -1.93 0.00 0.00 57.85 56.10 3i8i n ARG 39 Cb 0.00 -1.62 0.42 0.00 -1.16 0.00 0.00 32.46 30.10 3i8i n ARG 39 CO 0.00 0.00 0.00 0.91 -1.93 0.00 0.00 177.63 176.61 3i8i n TRP 40 N 2.65 0.54 -3.71 -1.55 7.02 -1.26 -4.40 117.44 116.72 3i8i n TRP 40 Ca 0.23 0.24 -0.24 0.00 -1.02 0.00 0.00 57.50 56.71 3i8i n TRP 40 Cb 0.06 -0.89 -0.17 0.00 -2.42 0.00 0.00 31.31 27.89 3i8i n TRP 40 CO 0.00 0.00 0.00 1.03 -2.02 0.00 0.00 177.69 176.70 3i8i s ARG 41 N -3.29 0.39 0.08 -0.99 0.52 -1.26 -5.04 118.95 109.36 3i8i s ARG 41 Ca 0.02 -0.01 -0.14 0.00 -0.52 0.00 0.00 55.73 55.08 3i8i s ARG 41 Cb 0.07 -1.33 -0.19 0.00 0.52 0.00 0.00 34.95 34.02 3i8i s ARG 41 CO 0.25 -0.46 1.24 -0.07 0.02 0.00 0.00 175.30 176.29 3i8i h LEU 42 N 8.34 0.88 -9.36 2.53 3.38 -1.92 -3.46 115.31 115.70 3i8i h LEU 42 Ca -0.17 -0.68 -0.61 0.00 0.09 0.00 0.00 57.88 56.52 3i8i h LEU 42 Cb 1.13 -0.26 -0.14 0.00 0.09 0.00 0.00 40.66 41.48 3i8i h LEU 42 CO 0.26 1.42 -0.70 0.28 0.09 0.00 0.00 178.44 179.80 3i8i s THR 43 N -3.56 2.26 0.72 0.22 -1.32 -1.26 -4.88 115.64 107.82 3i8i s THR 43 Ca -0.11 -2.25 -0.13 0.00 -1.21 0.00 0.00 61.69 58.00 3i8i s THR 43 Cb 0.07 -2.55 0.03 0.00 -1.51 0.00 0.00 72.50 68.54 3i8i s THR 43 CO 0.90 -0.26 1.10 -2.84 -2.21 0.00 0.00 174.62 171.32 3i8i s PRO 44 N -3.59 2.50 -0.03 7.08 0.02 -1.26 -4.97 135.00 134.75 3i8i s PRO 44 Ca 0.32 1.30 -0.23 0.00 0.02 0.00 0.00 61.00 62.41 3i8i s PRO 44 Cb 0.01 -1.92 -0.04 0.00 0.02 0.00 0.00 34.50 32.57 3i8i s PRO 44 CO 0.16 -1.47 0.70 0.00 -0.33 0.00 0.00 177.00 176.05 3i8i s ALA 45 N -2.59 3.37 0.00 -1.55 0.00 -1.26 -4.94 121.76 114.79 3i8i s ALA 45 Ca 0.65 0.15 0.00 0.00 0.00 0.00 0.00 51.96 52.76 3i8i s ALA 45 Cb -0.19 -2.93 0.00 0.00 0.00 0.00 0.00 23.12 20.00 3i8i s ALA 45 CO 0.48 -0.02 0.00 0.28 0.00 0.00 0.00 175.76 176.51 3i8i n VAL 46 N 3.36 0.00 -2.60 0.00 0.31 -1.26 -5.08 118.33 113.05 3i8i n VAL 46 Ca -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.31 3i8i n VAL 46 Cb 0.51 -0.12 0.00 0.00 -0.91 0.00 0.00 33.84 33.32 3i8i n VAL 46 CO 0.00 0.00 0.00 -2.11 -1.32 0.00 0.00 176.83 173.40 3i8i n ARG 47 N 0.00 0.00 -1.20 5.55 1.85 -1.26 -5.17 116.66 116.43 3i8i n ARG 47 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.85 3i8i n ARG 47 Cb 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.41 3i8i n ARG 47 CO 0.00 0.00 0.00 1.17 -0.01 0.00 0.00 177.63 178.79 3i8i n LYS 48 N 0.00 -1.36 0.00 2.89 4.81 -1.26 -5.02 118.16 118.22 3i8i n LYS 48 Ca 0.00 1.04 0.00 0.00 -0.87 0.00 0.00 58.31 58.48 3i8i n LYS 48 Cb 0.00 -1.58 0.00 0.00 0.02 0.00 0.00 35.03 33.47 3i8i n LYS 48 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11