#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kir s LYS 2 N 0.00 3.89 0.86 0.03 2.20 -1.26 -4.98 119.74 120.48 3kir s LYS 2 Ca 0.00 2.31 -0.09 0.00 -0.36 0.00 0.00 55.97 57.84 3kir s LYS 2 Cb 0.00 -4.17 0.17 0.00 -1.51 0.00 0.00 37.83 32.33 3kir s LYS 2 CO 0.00 -1.23 1.17 1.03 -0.36 0.00 0.00 175.35 175.97 3kir s ARG 3 N 4.83 1.06 0.13 4.03 1.81 -1.26 -5.03 118.95 124.52 3kir s ARG 3 Ca 0.87 -0.81 -0.15 0.00 -1.72 0.00 0.00 55.73 53.92 3kir s ARG 3 Cb -0.37 -2.08 -0.01 0.00 -0.45 0.00 0.00 34.95 32.04 3kir s ARG 3 CO 0.37 -2.00 1.62 0.00 -0.68 0.00 0.00 175.30 174.60 3kir h THR 4 N -1.14 1.24 -3.31 0.02 1.03 -2.10 -3.42 112.91 105.23 3kir h THR 4 Ca -0.40 -0.85 -0.57 0.00 -0.01 0.00 0.00 66.41 64.58 3kir h THR 4 Cb 1.24 1.00 -0.06 0.00 -1.07 0.00 0.00 68.15 69.27 3kir h THR 4 CO 0.37 0.29 0.87 0.86 -0.01 0.00 0.00 175.52 177.90 3kir s TRP 5 N -5.22 3.07 -0.51 0.00 -0.00 -1.26 -4.95 118.94 110.06 3kir s TRP 5 Ca -0.13 1.12 0.06 0.00 -0.00 0.00 0.00 56.10 57.15 3kir s TRP 5 Cb 0.10 -3.76 0.22 0.00 -0.00 0.00 0.00 33.47 30.03 3kir s TRP 5 CO 0.78 -0.93 0.54 1.04 -0.00 0.00 0.00 176.95 178.37 3kir n GLN 6 N 6.98 1.27 -1.03 5.86 1.13 -1.26 -5.10 117.38 125.23 3kir n GLN 6 Ca 0.12 -3.81 -0.40 0.00 -1.94 0.00 0.00 57.00 50.97 3kir n GLN 6 Cb 0.47 -1.77 -0.06 0.00 0.11 0.00 0.00 30.24 29.00 3kir n GLN 6 CO 0.00 0.00 0.00 -0.35 -1.44 0.00 0.00 177.06 175.27 3kir n PRO 7 N 1.66 0.00 -3.23 -1.09 -0.04 -1.26 -4.99 135.00 126.05 3kir n PRO 7 Ca 0.25 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.69 3kir n PRO 7 Cb 0.46 -1.00 -0.03 0.00 -0.04 0.00 0.00 33.50 32.89 3kir n PRO 7 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 3kir s ASN 8 N 0.35 -0.63 0.24 3.54 3.04 -1.26 -5.06 114.94 115.16 3kir s ASN 8 Ca 0.62 -0.10 -0.11 0.00 0.04 0.00 0.00 52.86 53.30 3kir s ASN 8 Cb -0.87 1.58 0.34 0.00 -1.54 0.00 0.00 41.25 40.75 3kir s ASN 8 CO 0.41 -0.33 1.59 0.03 -3.04 0.00 0.00 177.10 175.76 3kir h ARG 9 N 8.07 -0.00 0.31 0.43 3.08 -1.95 0.04 114.38 124.37 3kir h ARG 9 Ca -0.05 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 59.99 3kir h ARG 9 Cb 1.15 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.21 3kir h ARG 9 CO 0.21 -0.00 -0.15 -0.09 -1.07 0.00 0.00 179.97 178.86 3kir h ARG 10 N -0.00 -0.41 -0.62 0.04 2.43 -1.97 -1.68 114.38 112.17 3kir h ARG 10 Ca 0.39 0.03 0.12 0.00 -0.81 0.00 0.00 59.98 59.70 3kir h ARG 10 Cb 0.59 0.09 -0.12 0.00 -0.42 0.00 0.00 29.97 30.11 3kir h ARG 10 CO -0.84 -0.26 -0.25 -0.22 -1.51 0.00 0.00 179.97 176.89 3kir h LYS 11 N -0.44 -0.09 -0.38 0.20 1.63 -1.48 -0.66 116.57 115.36 3kir h LYS 11 Ca -0.04 0.01 0.01 0.00 -0.85 0.00 0.00 60.65 59.77 3kir h LYS 11 Cb 0.33 0.02 -0.02 0.00 -0.60 0.00 0.00 32.23 31.96 3kir h LYS 11 CO 0.07 -0.06 0.25 -0.09 -3.45 0.00 0.00 179.45 176.17 3kir h ARG 12 N -0.09 0.49 0.09 1.90 2.43 -0.96 -0.61 114.38 117.63 3kir h ARG 12 Ca 0.28 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.41 3kir h ARG 12 Cb 0.52 -0.11 0.00 0.00 -0.42 0.00 0.00 29.97 29.97 3kir h ARG 12 CO -0.68 0.32 -0.04 0.00 -1.51 0.00 0.00 179.97 178.06 3kir h ALA 13 N 1.14 -0.12 -0.45 2.80 0.00 -0.49 -0.37 119.26 121.77 3kir h ALA 13 Ca 0.14 -0.09 0.06 0.00 0.00 0.00 0.00 54.91 55.02 3kir h ALA 13 Cb -0.05 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.76 3kir h ALA 13 CO -0.04 -0.50 0.31 0.87 0.00 0.00 0.00 179.25 179.89 3kir h LYS 14 N -0.26 0.38 0.00 0.00 1.79 -1.04 0.18 116.57 117.63 3kir h LYS 14 Ca -0.01 -0.02 -0.07 0.00 -2.18 0.00 0.00 60.65 58.36 3kir h LYS 14 Cb 0.21 -0.09 -0.01 0.00 -1.58 0.00 0.00 32.23 30.77 3kir h LYS 14 CO 0.02 0.25 -0.62 1.15 -1.08 0.00 0.00 179.45 179.17 3kir h THR 15 N 0.39 0.45 -0.02 -0.16 2.02 -0.82 -3.41 112.91 111.35 3kir h THR 15 Ca 0.20 -1.49 0.00 0.00 0.77 0.00 0.00 66.41 65.89 3kir h THR 15 Cb 0.28 1.00 0.00 0.00 -1.74 0.00 0.00 68.15 67.69 3kir h THR 15 CO -0.05 0.15 -0.05 1.41 0.37 0.00 0.00 175.52 177.36 3kir n HIS 16 N -4.58 0.00 -1.21 3.16 8.25 -0.17 -4.79 115.22 115.87 3kir n HIS 16 Ca -0.14 0.00 -0.36 0.00 -0.26 0.00 0.00 57.72 56.96 3kir n HIS 16 Cb 0.38 0.00 0.08 0.00 1.12 0.00 0.00 29.99 31.57 3kir n HIS 16 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kir n GLY 17 N 1.03 -1.30 0.24 -1.41 0.00 0.64 -4.56 105.19 99.83 3kir n GLY 17 Ca 0.10 -0.43 -0.02 0.00 0.00 0.00 0.00 46.02 45.67 3kir n GLY 17 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 3kir h PHE 18 N -0.53 0.62 -0.71 1.61 3.57 -1.95 0.40 116.94 119.96 3kir h PHE 18 Ca -0.46 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.05 3kir h PHE 18 Cb 1.34 -0.18 -0.03 0.00 2.79 0.00 0.00 35.95 39.86 3kir h PHE 18 CO 0.37 0.29 0.37 0.00 -2.23 0.00 0.00 178.31 177.11 3kir h ARG 19 N 0.63 1.00 0.12 1.11 3.08 -1.91 -2.35 114.38 116.06 3kir h ARG 19 Ca 0.28 -0.13 -0.01 0.00 0.07 0.00 0.00 59.98 60.20 3kir h ARG 19 Cb 0.19 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 30.05 3kir h ARG 19 CO -0.18 0.76 -0.06 0.00 -1.07 0.00 0.00 179.97 179.42 3kir h ALA 20 N 1.18 -0.17 -0.93 0.04 0.00 -1.66 -2.69 119.26 115.03 3kir h ALA 20 Ca 0.25 -0.10 0.22 0.00 0.00 0.00 0.00 54.91 55.27 3kir h ALA 20 Cb 0.07 0.06 -0.12 0.00 0.00 0.00 0.00 17.79 17.80 3kir h ALA 20 CO -0.04 -0.52 0.48 0.00 0.00 0.00 0.00 179.25 179.17 3kir h ARG 21 N -0.32 0.49 0.00 0.00 2.47 -0.80 -1.65 114.38 114.57 3kir h ARG 21 Ca -0.02 -0.03 -0.02 0.00 -1.26 0.00 0.00 59.98 58.65 3kir h ARG 21 Cb 0.26 -0.11 -0.00 0.00 -1.65 0.00 0.00 29.97 28.47 3kir h ARG 21 CO 0.03 0.32 -0.11 0.52 0.56 0.00 0.00 179.97 181.29 3kir h MET 22 N 0.51 0.00 0.45 0.04 2.86 -1.08 -1.80 114.93 115.90 3kir h MET 22 Ca 0.58 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 58.20 3kir h MET 22 Cb 1.06 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.73 3kir h MET 22 CO -0.48 0.11 -0.21 0.00 1.06 0.00 0.00 176.91 177.38 3kir h ARG 23 N 0.00 -0.58 -6.95 1.72 3.08 -1.24 -3.44 114.38 106.98 3kir h ARG 23 Ca -0.00 0.04 -0.49 0.00 0.07 0.00 0.00 59.98 59.60 3kir h ARG 23 Cb 0.26 0.13 0.03 0.00 0.08 0.00 0.00 29.97 30.47 3kir h ARG 23 CO 0.01 -0.29 0.44 -0.08 -1.07 0.00 0.00 179.97 178.99 3kir s THR 24 N -4.17 3.56 0.26 2.04 -1.32 -1.25 -4.93 115.64 109.83 3kir s THR 24 Ca -0.12 1.23 0.24 0.00 -1.21 0.00 0.00 61.69 61.83 3kir s THR 24 Cb 0.01 -3.66 0.23 0.00 -1.51 0.00 0.00 72.50 67.57 3kir s THR 24 CO 0.42 0.05 1.90 1.55 -2.21 0.00 0.00 174.62 176.33 3kir h PRO 25 N 2.58 0.00 -0.06 7.08 0.13 -1.87 -2.08 132.00 137.78 3kir h PRO 25 Ca -0.48 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.64 3kir h PRO 25 Cb 1.22 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.35 3kir h PRO 25 CO 0.62 0.22 -0.00 0.78 -0.23 0.00 0.00 178.00 179.39 3kir h GLY 26 N 1.55 0.12 0.71 1.56 0.00 -1.92 -2.41 103.07 102.68 3kir h GLY 26 Ca -0.00 -0.09 0.05 0.00 0.00 0.00 0.00 47.33 47.29 3kir h GLY 26 CO 0.03 0.08 0.32 -1.33 0.00 0.00 0.00 176.54 175.63 3kir h GLY 27 N -0.19 0.84 0.17 4.60 0.00 -1.57 -1.75 103.07 105.17 3kir h GLY 27 Ca 0.02 -0.22 0.08 0.00 0.00 0.00 0.00 47.33 47.21 3kir h GLY 27 CO 0.00 0.14 -0.11 3.21 0.00 0.00 0.00 176.54 179.78 3kir h ARG 28 N 0.60 -0.01 -0.59 4.80 3.08 -0.62 0.11 114.38 121.75 3kir h ARG 28 Ca 0.26 0.00 0.05 0.00 0.07 0.00 0.00 59.98 60.36 3kir h ARG 28 Cb 0.15 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.17 3kir h ARG 28 CO -0.17 -0.01 0.39 0.87 -1.07 0.00 0.00 179.97 179.99 3kir h LYS 29 N -0.01 0.61 0.38 0.04 1.79 -0.82 -0.49 116.57 118.07 3kir h LYS 29 Ca 0.20 -0.04 -0.00 0.00 -2.18 0.00 0.00 60.65 58.62 3kir h LYS 29 Cb 0.31 -0.14 -0.03 0.00 -1.58 0.00 0.00 32.23 30.80 3kir h LYS 29 CO -0.42 0.41 -0.41 0.28 -1.08 0.00 0.00 179.45 178.22 3kir h VAL 30 N 0.63 0.17 -0.68 0.50 2.07 -0.24 0.27 116.25 118.98 3kir h VAL 30 Ca 0.25 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.89 3kir h VAL 30 Cb 0.18 0.17 -0.09 0.00 -1.52 0.00 0.00 31.29 30.03 3kir h VAL 30 CO -0.07 0.00 0.20 -0.07 0.02 0.00 0.00 177.57 177.65 3kir h LEU 31 N -0.82 0.12 -0.60 2.57 3.38 -0.87 0.14 115.31 119.24 3kir h LEU 31 Ca -0.03 0.11 0.05 0.00 0.09 0.00 0.00 57.88 58.11 3kir h LEU 31 Cb 0.74 0.13 -0.05 0.00 0.09 0.00 0.00 40.66 41.57 3kir h LEU 31 CO -0.08 0.04 0.32 0.50 0.09 0.00 0.00 178.44 179.31 3kir h LYS 32 N 0.34 0.58 0.27 1.13 3.64 -0.12 0.28 116.57 122.69 3kir h LYS 32 Ca 0.37 -0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.70 3kir h LYS 32 Cb 0.56 -0.13 0.00 0.00 -0.41 0.00 0.00 32.23 32.25 3kir h LYS 32 CO -0.41 0.38 -0.13 0.00 -2.27 0.00 0.00 179.45 177.02 3kir h ARG 33 N 0.59 -0.34 -0.38 1.90 3.08 0.15 -1.50 114.38 117.88 3kir h ARG 33 Ca 0.27 0.02 0.06 0.00 0.07 0.00 0.00 59.98 60.40 3kir h ARG 33 Cb 0.17 0.08 -0.05 0.00 0.08 0.00 0.00 29.97 30.25 3kir h ARG 33 CO -0.18 -0.06 0.07 0.00 -1.07 0.00 0.00 179.97 178.73 3kir h ARG 34 N -0.62 0.18 0.33 0.04 3.08 -0.53 0.29 114.38 117.15 3kir h ARG 34 Ca -0.04 -0.01 -0.02 0.00 0.07 0.00 0.00 59.98 59.99 3kir h ARG 34 Cb 0.45 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.46 3kir h ARG 34 CO 0.06 0.12 -0.16 0.00 -1.07 0.00 0.00 179.97 178.92 3kir h ARG 35 N 0.19 -0.42 -0.70 0.04 3.08 -0.44 -0.51 114.38 115.61 3kir h ARG 35 Ca 0.19 0.03 0.14 0.00 0.07 0.00 0.00 59.98 60.40 3kir h ARG 35 Cb 0.23 0.10 -0.04 0.00 0.08 0.00 0.00 29.97 30.33 3kir h ARG 35 CO -0.25 -0.27 0.47 0.37 -1.07 0.00 0.00 179.97 179.22 3kir h GLN 36 N -0.46 0.36 0.00 0.04 -0.00 -0.83 0.13 115.11 114.35 3kir h GLN 36 Ca -0.04 -0.02 -0.09 0.00 -0.00 0.00 0.00 58.65 58.49 3kir h GLN 36 Cb 0.35 -0.08 -0.01 0.00 0.00 0.00 0.00 27.48 27.73 3kir h GLN 36 CO 0.07 0.24 -0.44 -0.22 0.00 0.00 0.00 178.83 178.49 3kir h LYS 37 N 0.37 0.00 -0.10 1.69 3.64 0.20 -3.48 116.57 118.90 3kir h LYS 37 Ca 0.34 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.72 3kir h LYS 37 Cb 0.80 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.62 3kir h LYS 37 CO -0.10 0.44 0.00 0.41 -2.27 0.00 0.00 179.45 177.93 3kir n GLY 38 N 0.83 1.28 3.76 5.01 0.00 0.45 -5.06 105.19 111.45 3kir n GLY 38 Ca 0.01 -0.32 -0.35 0.00 0.00 0.00 0.00 46.02 45.36 3kir n GLY 38 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kir s ARG 39 N -2.10 2.86 0.29 1.61 1.81 -0.85 -4.92 118.95 117.65 3kir s ARG 39 Ca 0.00 1.66 0.22 0.00 -1.72 0.00 0.00 55.73 55.89 3kir s ARG 39 Cb 0.00 -1.93 0.13 0.00 -0.45 0.00 0.00 34.95 32.70 3kir s ARG 39 CO 0.00 -1.25 1.27 -1.49 -0.68 0.00 0.00 175.30 173.14 3kir h TRP 40 N 0.53 0.00 -3.34 -0.53 4.06 -1.97 -3.43 115.95 111.26 3kir h TRP 40 Ca -0.49 0.00 -0.56 0.00 2.06 0.00 0.00 58.89 59.90 3kir h TRP 40 Cb 1.28 0.00 -0.38 0.00 -1.00 0.00 0.00 29.16 29.06 3kir h TRP 40 CO 0.50 0.03 -0.79 1.03 -3.56 0.00 0.00 178.44 175.64 3kir s ARG 41 N -3.28 1.48 0.21 0.49 0.52 -1.26 -4.98 118.95 112.12 3kir s ARG 41 Ca 0.02 -0.55 0.26 0.00 -0.52 0.00 0.00 55.73 54.95 3kir s ARG 41 Cb 0.08 -2.05 0.85 0.00 0.52 0.00 0.00 34.95 34.35 3kir s ARG 41 CO 0.74 -0.44 1.77 1.28 0.02 0.00 0.00 175.30 178.68 3kir n LEU 42 N 4.86 0.77 -4.03 2.53 4.77 -1.26 -4.82 117.00 119.81 3kir n LEU 42 Ca -0.12 0.59 -0.08 0.00 -0.03 0.00 0.00 56.01 56.36 3kir n LEU 42 Cb 0.48 -0.36 -0.11 0.00 -2.33 0.00 0.00 43.42 41.10 3kir n LEU 42 CO 0.17 -0.23 -0.36 -0.89 -1.33 0.00 0.00 177.39 174.75 3kir s THR 43 N -3.13 0.16 0.29 -5.08 2.01 -1.26 -4.84 115.64 103.79 3kir s THR 43 Ca 0.10 -1.34 -0.30 0.00 0.31 0.00 0.00 61.69 60.46 3kir s THR 43 Cb 0.12 -0.86 -0.13 0.00 0.01 0.00 0.00 72.50 71.64 3kir s THR 43 CO 0.57 -0.74 1.39 -2.65 -0.69 0.00 0.00 174.62 172.50 3kir n PRO 44 N 0.89 2.18 -2.51 4.92 -0.02 -1.26 -4.90 135.00 134.29 3kir n PRO 44 Ca -0.19 0.77 -0.42 0.00 -2.02 0.00 0.00 63.50 61.64 3kir n PRO 44 Cb 0.58 -2.42 -0.03 0.00 -0.02 0.00 0.00 33.50 31.61 3kir n PRO 44 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kir s ALA 45 N -0.45 3.34 -0.09 3.55 0.00 -1.26 -4.98 121.76 121.87 3kir s ALA 45 Ca 0.63 0.73 -0.28 0.00 0.00 0.00 0.00 51.96 53.04 3kir s ALA 45 Cb -0.59 -3.43 0.06 0.00 0.00 0.00 0.00 23.12 19.16 3kir s ALA 45 CO 0.54 -0.42 0.64 0.08 0.00 0.00 0.00 175.76 176.60 3kir s VAL 46 N 1.20 0.01 0.00 0.00 1.01 -1.26 -5.16 120.40 116.20 3kir s VAL 46 Ca 0.56 -0.05 0.00 0.00 0.00 0.00 0.00 61.98 62.50 3kir s VAL 46 Cb -0.26 -0.95 0.00 0.00 0.00 0.00 0.00 36.38 35.17 3kir s VAL 46 CO 0.28 -0.03 0.14 -2.11 0.00 0.00 0.00 175.10 173.38