#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kiy s LYS 2 N 0.00 4.34 0.64 0.03 2.20 -1.26 -5.00 119.74 120.69 3kiy s LYS 2 Ca 0.00 2.09 0.06 0.00 -0.36 0.00 0.00 55.97 57.76 3kiy s LYS 2 Cb 0.00 -3.21 0.11 0.00 -1.51 0.00 0.00 37.83 33.22 3kiy s LYS 2 CO 0.00 -0.36 0.89 1.03 -0.36 0.00 0.00 175.35 176.54 3kiy s ARG 3 N 0.45 2.01 0.24 4.03 1.81 -1.26 -5.02 118.95 121.22 3kiy s ARG 3 Ca 0.61 -1.49 -0.06 0.00 -1.72 0.00 0.00 55.73 53.07 3kiy s ARG 3 Cb -0.37 -2.52 0.25 0.00 -0.45 0.00 0.00 34.95 31.85 3kiy s ARG 3 CO 0.35 -1.14 1.87 1.79 -0.68 0.00 0.00 175.30 177.49 3kiy h THR 4 N -0.13 1.25 -3.58 0.02 1.35 -2.10 -3.42 112.91 106.31 3kiy h THR 4 Ca -0.31 -0.61 -0.63 0.00 -0.55 0.00 0.00 66.41 64.30 3kiy h THR 4 Cb 1.28 0.03 -0.14 0.00 -1.73 0.00 0.00 68.15 67.59 3kiy h THR 4 CO 0.40 0.28 0.04 0.86 -0.25 0.00 0.00 175.52 176.85 3kiy s TRP 5 N -5.85 3.18 -0.55 4.73 -0.11 -1.26 -4.99 118.94 114.09 3kiy s TRP 5 Ca -0.12 0.32 0.05 0.00 1.22 0.00 0.00 56.10 57.57 3kiy s TRP 5 Cb 0.17 -2.99 0.19 0.00 -1.50 0.00 0.00 33.47 29.34 3kiy s TRP 5 CO 0.82 -0.54 0.48 1.04 -4.62 0.00 0.00 176.95 174.13 3kiy n GLN 6 N 5.85 1.22 -1.29 5.86 1.13 -1.26 -5.10 117.38 123.79 3kiy n GLN 6 Ca -0.03 -3.89 -0.50 0.00 -1.94 0.00 0.00 57.00 50.64 3kiy n GLN 6 Cb 0.49 -1.92 -0.06 0.00 0.11 0.00 0.00 30.24 28.85 3kiy n GLN 6 CO 0.00 0.00 0.00 -0.35 -1.44 0.00 0.00 177.06 175.27 3kiy n PRO 7 N 2.01 0.00 -3.24 -1.09 -0.04 -1.26 -4.99 135.00 126.39 3kiy n PRO 7 Ca 0.25 0.00 -0.01 0.00 -0.04 0.00 0.00 63.50 63.70 3kiy n PRO 7 Cb 0.43 -1.23 -0.04 0.00 -0.04 0.00 0.00 33.50 32.62 3kiy n PRO 7 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 3kiy s ASN 8 N -0.13 -0.80 0.14 3.54 3.04 -1.26 -5.07 114.94 114.39 3kiy s ASN 8 Ca 0.75 0.68 -0.18 0.00 0.04 0.00 0.00 52.86 54.15 3kiy s ASN 8 Cb -1.06 1.80 0.01 0.00 -1.54 0.00 0.00 41.25 40.46 3kiy s ASN 8 CO 0.49 -0.27 1.73 0.03 -3.04 0.00 0.00 177.10 176.05 3kiy h ARG 9 N 8.07 0.15 -0.12 0.43 3.08 -1.96 -0.80 114.38 123.22 3kiy h ARG 9 Ca -0.22 -0.01 0.04 0.00 0.07 0.00 0.00 59.98 59.86 3kiy h ARG 9 Cb 1.16 -0.03 -0.04 0.00 0.08 0.00 0.00 29.97 31.13 3kiy h ARG 9 CO 0.26 0.10 -0.11 -0.09 -1.07 0.00 0.00 179.97 179.05 3kiy h ARG 10 N 0.16 -0.13 0.10 0.04 2.43 -1.99 -1.60 114.38 113.38 3kiy h ARG 10 Ca 0.12 0.01 0.01 0.00 -0.81 0.00 0.00 59.98 59.32 3kiy h ARG 10 Cb 0.13 0.03 -0.05 0.00 -0.42 0.00 0.00 29.97 29.66 3kiy h ARG 10 CO -0.16 -0.09 -0.53 -0.22 -1.51 0.00 0.00 179.97 177.46 3kiy h LYS 11 N -0.14 -0.72 -0.72 0.20 1.63 -1.91 0.42 116.57 115.33 3kiy h LYS 11 Ca 0.08 0.05 0.16 0.00 -0.85 0.00 0.00 60.65 60.09 3kiy h LYS 11 Cb 0.26 0.16 -0.12 0.00 -0.60 0.00 0.00 32.23 31.94 3kiy h LYS 11 CO -0.21 -0.48 0.08 -0.09 -3.45 0.00 0.00 179.45 175.31 3kiy h ARG 12 N -0.75 0.17 -0.10 1.90 2.43 -0.83 0.32 114.38 117.53 3kiy h ARG 12 Ca -0.00 -0.01 -0.08 0.00 -0.81 0.00 0.00 59.98 59.08 3kiy h ARG 12 Cb 0.76 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.27 3kiy h ARG 12 CO -0.30 0.11 -0.25 0.00 -1.51 0.00 0.00 179.97 178.02 3kiy h ALA 13 N 1.64 0.17 -0.42 2.80 0.00 -1.03 -1.53 119.26 120.88 3kiy h ALA 13 Ca 0.40 -0.40 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 3kiy h ALA 13 Cb 0.69 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.43 3kiy h ALA 13 CO -0.57 0.15 0.23 0.87 0.00 0.00 0.00 179.25 179.93 3kiy h LYS 14 N -0.10 0.57 0.00 0.00 1.57 -0.11 0.80 116.57 119.31 3kiy h LYS 14 Ca -0.00 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 3kiy h LYS 14 Cb 0.85 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 33.04 3kiy h LYS 14 CO 0.05 0.42 -0.08 1.15 -0.57 0.00 0.00 179.45 180.43 3kiy h THR 15 N 0.58 1.14 -0.39 -0.16 2.02 -0.36 -3.39 112.91 112.34 3kiy h THR 15 Ca 0.15 -1.88 0.00 0.00 0.77 0.00 0.00 66.41 65.45 3kiy h THR 15 Cb 0.02 2.18 0.00 0.00 -1.74 0.00 0.00 68.15 68.61 3kiy h THR 15 CO -0.03 0.39 0.00 1.41 0.37 0.00 0.00 175.52 177.66 3kiy n HIS 16 N -4.65 0.60 -1.35 3.16 8.25 -0.58 -4.82 115.22 115.83 3kiy n HIS 16 Ca -0.08 -0.54 -0.35 0.00 -0.26 0.00 0.00 57.72 56.49 3kiy n HIS 16 Cb 0.33 -0.06 0.11 0.00 1.12 0.00 0.00 29.99 31.49 3kiy n HIS 16 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kiy n GLY 17 N 0.57 0.20 0.27 -1.41 0.00 0.28 -4.48 105.19 100.62 3kiy n GLY 17 Ca 0.14 -0.36 0.02 0.00 0.00 0.00 0.00 46.02 45.83 3kiy n GLY 17 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 3kiy h PHE 18 N -0.35 0.60 0.18 1.61 3.57 -1.95 0.08 116.94 120.68 3kiy h PHE 18 Ca -0.48 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.04 3kiy h PHE 18 Cb 1.32 -0.16 0.00 0.00 2.79 0.00 0.00 35.95 39.90 3kiy h PHE 18 CO 0.44 0.19 -0.09 0.00 -2.23 0.00 0.00 178.31 176.62 3kiy h ARG 19 N 0.56 -0.23 -0.13 1.11 3.08 -1.91 -2.29 114.38 114.56 3kiy h ARG 19 Ca 0.36 0.02 0.04 0.00 0.07 0.00 0.00 59.98 60.47 3kiy h ARG 19 Cb 0.42 0.05 -0.04 0.00 0.08 0.00 0.00 29.97 30.48 3kiy h ARG 19 CO -0.30 -0.15 -0.14 0.00 -1.07 0.00 0.00 179.97 178.32 3kiy h ALA 20 N 0.57 -0.05 -0.90 0.04 0.00 -1.66 -0.97 119.26 116.29 3kiy h ALA 20 Ca -0.02 0.05 0.23 0.00 0.00 0.00 0.00 54.91 55.17 3kiy h ALA 20 Cb 0.19 0.28 -0.06 0.00 0.00 0.00 0.00 17.79 18.21 3kiy h ALA 20 CO 0.04 -0.59 0.61 0.00 0.00 0.00 0.00 179.25 179.32 3kiy h ARG 21 N -0.17 0.23 0.00 0.00 2.47 -0.85 -1.31 114.38 114.75 3kiy h ARG 21 Ca 0.09 -0.01 -0.14 0.00 -1.26 0.00 0.00 59.98 58.66 3kiy h ARG 21 Cb 0.30 -0.05 -0.02 0.00 -1.65 0.00 0.00 29.97 28.55 3kiy h ARG 21 CO -0.23 0.15 -0.68 0.52 0.56 0.00 0.00 179.97 180.29 3kiy h MET 22 N 0.23 0.00 -0.37 0.04 2.86 -0.59 -0.70 114.93 116.41 3kiy h MET 22 Ca 0.46 0.00 -0.06 0.00 -2.06 0.00 0.00 59.70 58.04 3kiy h MET 22 Cb 1.40 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 33.05 3kiy h MET 22 CO -0.12 0.68 -0.00 0.00 1.06 0.00 0.00 176.91 178.53 3kiy h ARG 23 N 0.00 0.65 -6.39 1.72 3.08 -0.99 -3.43 114.38 109.01 3kiy h ARG 23 Ca -0.01 -0.21 -0.55 0.00 0.07 0.00 0.00 59.98 59.29 3kiy h ARG 23 Cb 1.24 -0.06 -0.04 0.00 0.08 0.00 0.00 29.97 31.20 3kiy h ARG 23 CO 0.09 0.76 -0.04 -0.08 -1.07 0.00 0.00 179.97 179.62 3kiy s THR 24 N -5.00 4.80 0.32 2.04 -1.32 -1.24 -4.97 115.64 110.27 3kiy s THR 24 Ca -0.13 0.91 0.09 0.00 -1.21 0.00 0.00 61.69 61.35 3kiy s THR 24 Cb 0.09 -3.75 0.05 0.00 -1.51 0.00 0.00 72.50 67.38 3kiy s THR 24 CO 0.78 0.21 1.73 1.55 -2.21 0.00 0.00 174.62 176.68 3kiy h PRO 25 N 3.44 0.13 -0.76 7.08 0.13 -1.87 -0.66 132.00 139.49 3kiy h PRO 25 Ca -0.48 -0.06 -0.04 0.00 -0.87 0.00 0.00 66.00 64.54 3kiy h PRO 25 Cb 1.19 -0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.29 3kiy h PRO 25 CO 0.66 0.54 0.30 0.78 -0.23 0.00 0.00 178.00 180.05 3kiy h GLY 26 N 1.27 1.23 0.97 1.56 0.00 -1.93 -2.18 103.07 103.99 3kiy h GLY 26 Ca 0.01 -0.67 -0.10 0.00 0.00 0.00 0.00 47.33 46.57 3kiy h GLY 26 CO 0.06 0.63 -0.16 -1.33 0.00 0.00 0.00 176.54 175.74 3kiy h GLY 27 N 1.10 0.80 0.47 4.60 0.00 -1.54 -2.58 103.07 105.92 3kiy h GLY 27 Ca 0.25 -0.71 0.13 0.00 0.00 0.00 0.00 47.33 47.01 3kiy h GLY 27 CO -0.02 0.65 0.61 3.21 0.00 0.00 0.00 176.54 180.99 3kiy h ARG 28 N 0.52 0.84 -0.57 4.80 3.08 0.42 0.73 114.38 124.20 3kiy h ARG 28 Ca 0.08 -0.05 -0.05 0.00 0.07 0.00 0.00 59.98 60.03 3kiy h ARG 28 Cb 0.70 -0.19 -0.02 0.00 0.08 0.00 0.00 29.97 30.54 3kiy h ARG 28 CO 0.05 0.56 0.18 0.87 -1.07 0.00 0.00 179.97 180.55 3kiy h LYS 29 N 0.86 0.89 -0.23 0.04 1.79 -1.13 -0.16 116.57 118.63 3kiy h LYS 29 Ca 0.48 -0.19 0.06 0.00 -2.18 0.00 0.00 60.65 58.82 3kiy h LYS 29 Cb 0.60 -0.13 -0.07 0.00 -1.58 0.00 0.00 32.23 31.06 3kiy h LYS 29 CO -0.25 0.81 -0.22 0.28 -1.08 0.00 0.00 179.45 178.98 3kiy h VAL 30 N 0.80 0.43 -0.02 0.50 2.07 -0.50 1.69 116.25 121.22 3kiy h VAL 30 Ca 0.18 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.73 3kiy h VAL 30 Cb 0.29 0.43 -0.04 0.00 -1.52 0.00 0.00 31.29 30.45 3kiy h VAL 30 CO -0.01 0.00 -0.18 -0.07 0.02 0.00 0.00 177.57 177.34 3kiy h LEU 31 N -0.23 -0.52 0.30 2.57 3.38 -1.03 0.76 115.31 120.54 3kiy h LEU 31 Ca 0.13 0.08 0.00 0.00 0.09 0.00 0.00 57.88 58.18 3kiy h LEU 31 Cb 0.43 0.22 -0.03 0.00 0.09 0.00 0.00 40.66 41.37 3kiy h LEU 31 CO -0.36 -0.24 -0.43 0.50 0.09 0.00 0.00 178.44 178.00 3kiy h LYS 32 N -0.27 -0.75 -0.82 1.13 3.64 0.35 -0.72 116.57 119.11 3kiy h LYS 32 Ca 0.06 0.05 0.16 0.00 -1.27 0.00 0.00 60.65 59.66 3kiy h LYS 32 Cb 0.36 0.17 -0.16 0.00 -0.41 0.00 0.00 32.23 32.19 3kiy h LYS 32 CO -0.18 -0.50 -0.21 -0.09 -2.27 0.00 0.00 179.45 176.19 3kiy h ARG 33 N -0.78 -0.00 0.60 1.90 2.43 0.30 0.12 114.38 118.95 3kiy h ARG 33 Ca -0.02 0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.12 3kiy h ARG 33 Cb 0.73 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 30.29 3kiy h ARG 33 CO -0.14 -0.00 -0.29 0.00 -1.51 0.00 0.00 179.97 178.03 3kiy h ARG 34 N -0.00 -0.78 -0.82 0.20 3.08 -0.23 -0.99 114.38 114.83 3kiy h ARG 34 Ca 0.39 0.05 0.13 0.00 0.07 0.00 0.00 59.98 60.63 3kiy h ARG 34 Cb 0.60 0.18 -0.14 0.00 0.08 0.00 0.00 29.97 30.69 3kiy h ARG 34 CO -0.85 -0.52 -0.36 0.00 -1.07 0.00 0.00 179.97 177.17 3kiy h ARG 35 N -0.90 -0.07 -0.60 0.04 3.08 -0.69 0.74 114.38 115.98 3kiy h ARG 35 Ca -0.08 0.00 0.12 0.00 0.07 0.00 0.00 59.98 60.09 3kiy h ARG 35 Cb 0.62 0.02 -0.12 0.00 0.08 0.00 0.00 29.97 30.57 3kiy h ARG 35 CO 0.14 -0.05 -0.21 0.37 -1.07 0.00 0.00 179.97 179.15 3kiy h GLN 36 N -0.07 -0.06 -0.62 0.04 -0.00 -0.93 0.55 115.11 114.02 3kiy h GLN 36 Ca 0.30 0.00 -0.06 0.00 -0.00 0.00 0.00 58.65 58.90 3kiy h GLN 36 Cb 0.58 0.01 -0.03 0.00 0.00 0.00 0.00 27.48 28.04 3kiy h GLN 36 CO -0.86 -0.04 0.17 -0.22 0.00 0.00 0.00 178.83 177.89 3kiy h LYS 37 N -0.06 0.96 0.00 1.69 3.64 0.17 -3.47 116.57 119.50 3kiy h LYS 37 Ca 0.28 -0.20 0.00 0.00 -1.27 0.00 0.00 60.65 59.46 3kiy h LYS 37 Cb 0.49 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 32.17 3kiy h LYS 37 CO -0.64 0.85 0.00 0.41 -2.27 0.00 0.00 179.45 177.79 3kiy n GLY 38 N -0.81 1.63 3.72 5.01 0.00 0.97 -5.09 105.19 110.62 3kiy n GLY 38 Ca 0.05 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.73 3kiy n GLY 38 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kiy s ARG 39 N -0.17 2.08 0.18 1.61 1.81 -1.21 -4.93 118.95 118.31 3kiy s ARG 39 Ca 0.00 1.74 0.19 0.00 -1.72 0.00 0.00 55.73 55.94 3kiy s ARG 39 Cb 0.00 -1.83 -0.02 0.00 -0.45 0.00 0.00 34.95 32.65 3kiy s ARG 39 CO 0.00 -1.88 1.05 -1.49 -0.68 0.00 0.00 175.30 172.30 3kiy h TRP 40 N -0.40 0.00 -3.40 -0.53 4.06 -1.98 -3.44 115.95 110.26 3kiy h TRP 40 Ca -0.47 0.00 -0.58 0.00 2.06 0.00 0.00 58.89 59.89 3kiy h TRP 40 Cb 1.29 0.00 -0.38 0.00 -1.00 0.00 0.00 29.16 29.08 3kiy h TRP 40 CO 0.47 0.28 -0.80 1.03 -3.56 0.00 0.00 178.44 175.87 3kiy s ARG 41 N -3.13 1.64 0.30 0.49 3.00 -1.26 -4.97 118.95 115.02 3kiy s ARG 41 Ca -0.00 -0.69 0.13 0.00 0.00 0.00 0.00 55.73 55.16 3kiy s ARG 41 Cb 0.09 -2.23 0.44 0.00 0.00 0.00 0.00 34.95 33.24 3kiy s ARG 41 CO 0.78 -0.46 1.64 -0.07 0.00 0.00 0.00 175.30 177.19 3kiy h LEU 42 N 8.05 0.00 -8.84 2.53 3.38 -1.97 -3.45 115.31 115.01 3kiy h LEU 42 Ca -0.24 0.00 -0.58 0.00 0.09 0.00 0.00 57.88 57.15 3kiy h LEU 42 Cb 1.10 0.00 -0.20 0.00 0.09 0.00 0.00 40.66 41.66 3kiy h LEU 42 CO 0.43 0.55 -0.81 -0.89 0.09 0.00 0.00 178.44 177.80 3kiy s THR 43 N -3.58 1.95 0.15 0.22 2.01 -1.26 -4.90 115.64 110.23 3kiy s THR 43 Ca -0.01 -1.82 -0.33 0.00 0.31 0.00 0.00 61.69 59.84 3kiy s THR 43 Cb 0.12 -1.84 -0.13 0.00 0.01 0.00 0.00 72.50 70.66 3kiy s THR 43 CO 0.74 -0.16 1.65 -2.65 -0.69 0.00 0.00 174.62 173.52 3kiy n PRO 44 N 0.58 2.33 -2.58 4.92 -0.02 -1.26 -4.91 135.00 134.06 3kiy n PRO 44 Ca -0.15 0.84 -0.39 0.00 -2.02 0.00 0.00 63.50 61.78 3kiy n PRO 44 Cb 0.55 -2.65 -0.05 0.00 -0.02 0.00 0.00 33.50 31.34 3kiy n PRO 44 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kiy s ALA 45 N 1.38 3.32 -0.30 3.55 0.00 -1.26 -4.98 121.76 123.47 3kiy s ALA 45 Ca 0.79 0.76 -0.18 0.00 0.00 0.00 0.00 51.96 53.34 3kiy s ALA 45 Cb -0.63 -3.28 0.19 0.00 0.00 0.00 0.00 23.12 19.40 3kiy s ALA 45 CO 0.38 -0.05 1.21 0.08 0.00 0.00 0.00 175.76 177.38 3kiy s VAL 46 N -1.29 -0.16 -2.46 0.00 1.01 -1.26 -5.14 120.40 111.10 3kiy s VAL 46 Ca 0.46 0.00 0.20 0.00 0.00 0.00 0.00 61.98 62.64 3kiy s VAL 46 Cb -0.28 -1.00 0.16 0.00 0.00 0.00 0.00 36.38 35.26 3kiy s VAL 46 CO 0.35 0.00 1.12 -2.11 0.00 0.00 0.00 175.10 174.46