#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k8a s LYS 2 N 0.00 2.62 0.43 1.61 -0.14 -1.26 -5.10 119.74 117.90 1k8a s LYS 2 Ca 0.00 -1.17 -0.09 0.00 -1.36 0.00 0.00 55.97 53.36 1k8a s LYS 2 Cb 0.00 -3.36 -0.06 0.00 -1.68 0.00 0.00 37.83 32.74 1k8a s LYS 2 CO 0.00 -0.62 0.78 -1.59 -0.76 0.00 0.00 175.35 173.15 1k8a s LYS 3 N 1.37 3.70 0.54 1.68 -2.85 -1.26 -5.10 119.74 117.82 1k8a s LYS 3 Ca -0.02 0.39 0.08 0.00 -1.00 0.00 0.00 55.97 55.41 1k8a s LYS 3 Cb -0.19 -2.38 0.06 0.00 -2.06 0.00 0.00 37.83 33.26 1k8a s LYS 3 CO 0.01 -0.09 0.74 -1.54 0.10 0.00 0.00 175.35 174.58 1k8a s SER 4 N -3.45 5.20 0.26 0.03 1.04 -1.26 -4.91 113.70 110.61 1k8a s SER 4 Ca 0.50 -0.61 -0.03 0.00 0.48 0.00 0.00 55.95 56.29 1k8a s SER 4 Cb -0.10 -0.10 0.32 0.00 0.10 0.00 0.00 66.02 66.23 1k8a s SER 4 CO 0.36 -1.21 1.78 0.50 0.98 0.00 0.00 173.24 175.65 1k8a h LYS 5 N 0.24 0.87 0.49 4.02 3.64 -1.99 0.13 116.57 123.98 1k8a h LYS 5 Ca -0.34 -0.21 -0.02 0.00 -1.27 0.00 0.00 60.65 58.80 1k8a h LYS 5 Cb 1.28 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.99 1k8a h LYS 5 CO 0.43 0.82 -0.24 0.00 -2.27 0.00 0.00 179.45 178.19 1k8a h ALA 6 N 1.26 -0.66 -0.70 5.00 0.00 -1.99 -1.90 119.26 120.26 1k8a h ALA 6 Ca 0.17 -0.19 0.15 0.00 0.00 0.00 0.00 54.91 55.04 1k8a h ALA 6 Cb 0.38 0.26 -0.12 0.00 0.00 0.00 0.00 17.79 18.30 1k8a h ALA 6 CO 0.01 -0.74 -0.03 1.15 0.00 0.00 0.00 179.25 179.64 1k8a h THR 7 N -0.92 0.38 -0.94 0.00 2.02 -1.92 0.20 112.91 111.72 1k8a h THR 7 Ca -0.07 -0.03 0.04 0.00 0.77 0.00 0.00 66.41 67.12 1k8a h THR 7 Cb 0.60 0.28 -0.06 0.00 -1.74 0.00 0.00 68.15 67.24 1k8a h THR 7 CO 0.11 0.02 0.61 0.50 0.37 0.00 0.00 175.52 177.13 1k8a h LYS 8 N 0.09 1.15 -0.74 6.66 3.64 -0.87 0.50 116.57 126.99 1k8a h LYS 8 Ca 0.37 -0.07 -0.06 0.00 -1.27 0.00 0.00 60.65 59.63 1k8a h LYS 8 Cb 0.63 -0.26 -0.03 0.00 -0.41 0.00 0.00 32.23 32.15 1k8a h LYS 8 CO -0.63 0.76 0.25 0.87 -2.27 0.00 0.00 179.45 178.43 1k8a h LYS 9 N 1.19 1.15 -0.48 1.90 1.57 0.16 -1.71 116.57 120.33 1k8a h LYS 9 Ca 0.38 -0.24 -0.10 0.00 -1.87 0.00 0.00 60.65 58.82 1k8a h LYS 9 Cb 0.00 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.13 1k8a h LYS 9 CO -0.12 0.97 -0.08 0.00 -0.57 0.00 0.00 179.45 179.65 1k8a h ARG 10 N 1.10 0.90 -0.74 3.15 3.08 -0.16 -1.81 114.38 119.90 1k8a h ARG 10 Ca 0.24 -0.33 -0.01 0.00 0.07 0.00 0.00 59.98 59.96 1k8a h ARG 10 Cb 0.29 -0.06 -0.04 0.00 0.08 0.00 0.00 29.97 30.24 1k8a h ARG 10 CO -0.01 0.97 0.43 -0.07 -1.07 0.00 0.00 179.97 180.23 1k8a h LEU 11 N 0.75 0.90 -0.62 3.04 3.38 -0.73 -1.80 115.31 120.23 1k8a h LEU 11 Ca 0.13 -0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.06 1k8a h LEU 11 Cb 0.62 -0.23 -0.04 0.00 0.09 0.00 0.00 40.66 41.10 1k8a h LEU 11 CO 0.04 0.71 0.37 0.00 0.09 0.00 0.00 178.44 179.65 1k8a h ALA 12 N 1.23 0.81 -0.43 1.53 0.00 -1.08 -0.40 119.26 120.92 1k8a h ALA 12 Ca 0.26 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.16 1k8a h ALA 12 Cb -0.01 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 1k8a h ALA 12 CO -0.05 0.10 0.23 -0.22 0.00 0.00 0.00 179.25 179.30 1k8a h LYS 13 N 0.72 0.60 -0.64 0.00 3.64 -0.85 -1.05 116.57 119.00 1k8a h LYS 13 Ca 0.26 -0.08 0.01 0.00 -1.27 0.00 0.00 60.65 59.57 1k8a h LYS 13 Cb 0.06 -0.12 -0.03 0.00 -0.41 0.00 0.00 32.23 31.73 1k8a h LYS 13 CO -0.12 0.49 0.42 -0.07 -2.27 0.00 0.00 179.45 177.91 1k8a h LEU 14 N 0.56 0.73 -0.78 5.20 3.38 -0.82 0.16 115.31 123.73 1k8a h LEU 14 Ca 0.15 -0.02 -0.13 0.00 0.09 0.00 0.00 57.88 57.97 1k8a h LEU 14 Cb 0.07 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 1k8a h LEU 14 CO -0.02 0.53 -0.48 -0.78 0.09 0.00 0.00 178.44 177.77 1k8a h ASP 15 N 0.86 0.33 -0.06 -0.43 3.58 -0.45 -2.73 116.42 117.53 1k8a h ASP 15 Ca 0.23 -0.16 -0.22 0.00 0.42 0.00 0.00 57.03 57.30 1k8a h ASP 15 Cb -0.10 -0.09 0.01 0.00 1.72 0.00 0.00 39.33 40.87 1k8a h ASP 15 CO -0.05 0.77 -0.80 -1.13 -2.88 0.00 0.00 179.24 175.14 1k8a h ASN 16 N 0.25 0.86 0.32 2.28 -0.00 0.09 -2.68 115.58 116.70 1k8a h ASN 16 Ca 0.01 -0.58 0.00 0.00 -0.00 0.00 0.00 56.30 55.73 1k8a h ASN 16 Cb 0.95 -0.26 0.00 0.00 -0.00 0.00 0.00 38.32 39.01 1k8a h ASN 16 CO 0.08 1.37 0.00 0.00 -0.00 0.00 0.00 177.43 178.88 1k8a n GLN 17 N -3.91 0.15 -0.17 6.67 6.02 0.41 -2.53 117.38 124.03 1k8a n GLN 17 Ca -0.07 0.52 0.02 0.00 -0.01 0.00 0.00 57.00 57.46 1k8a n GLN 17 Cb 0.76 -1.87 0.09 0.00 1.02 0.00 0.00 30.24 30.23 1k8a n GLN 17 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1k8a n ASN 18 N -2.16 1.68 -4.94 1.08 4.05 -1.01 -4.82 115.26 109.13 1k8a n ASN 18 Ca 0.00 -2.14 -0.22 0.00 0.45 0.00 0.00 54.58 52.68 1k8a n ASN 18 Cb 0.12 -0.38 0.05 0.00 1.23 0.00 0.00 39.78 40.79 1k8a n ASN 18 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 177.26 173.27 1k8a s SER 19 N -0.49 5.15 0.29 1.20 1.04 -1.05 -4.90 113.70 114.94 1k8a s SER 19 Ca 0.12 -0.02 -0.01 0.00 0.48 0.00 0.00 55.95 56.53 1k8a s SER 19 Cb 0.08 -0.80 -0.04 0.00 0.10 0.00 0.00 66.02 65.37 1k8a s SER 19 CO 0.05 -1.25 0.51 -0.60 0.98 0.00 0.00 173.24 172.93 1k8a s ARG 20 N -4.84 3.54 0.03 4.02 3.52 -1.26 -4.97 118.95 118.99 1k8a s ARG 20 Ca 0.58 -0.24 -0.30 0.00 -0.13 0.00 0.00 55.73 55.64 1k8a s ARG 20 Cb -0.10 -2.71 -0.09 0.00 -1.56 0.00 0.00 34.95 30.50 1k8a s ARG 20 CO 0.39 0.23 1.92 0.08 -0.81 0.00 0.00 175.30 177.12 1k8a s VAL 21 N -2.13 3.04 0.36 7.11 1.01 -1.26 -4.89 120.40 123.64 1k8a s VAL 21 Ca 0.41 0.10 -0.27 0.00 0.00 0.00 0.00 61.98 62.22 1k8a s VAL 21 Cb -0.10 -3.07 -0.12 0.00 0.00 0.00 0.00 36.38 33.09 1k8a s VAL 21 CO 0.32 -0.01 1.18 -0.81 0.00 0.00 0.00 175.10 175.78 1k8a n PRO 22 N 7.34 1.79 -0.24 2.72 -0.04 -1.26 -4.88 135.00 140.43 1k8a n PRO 22 Ca 0.19 0.63 0.04 0.00 -0.04 0.00 0.00 63.50 64.33 1k8a n PRO 22 Cb 0.41 -2.19 0.16 0.00 -0.04 0.00 0.00 33.50 31.84 1k8a n PRO 22 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1k8a h ALA 23 N 2.14 0.86 -0.55 0.55 0.00 -2.02 -1.08 119.26 119.16 1k8a h ALA 23 Ca -0.45 0.18 0.14 0.00 0.00 0.00 0.00 54.91 54.77 1k8a h ALA 23 Cb 1.31 0.26 -0.03 0.00 0.00 0.00 0.00 17.79 19.33 1k8a h ALA 23 CO 0.60 -0.36 0.39 0.11 0.00 0.00 0.00 179.25 180.00 1k8a h TRP 24 N 0.23 0.16 0.00 0.00 5.08 -2.01 0.67 115.95 120.08 1k8a h TRP 24 Ca 0.39 0.00 -0.04 0.00 1.08 0.00 0.00 58.89 60.33 1k8a h TRP 24 Cb 0.67 -0.05 -0.01 0.00 -3.00 0.00 0.00 29.16 26.77 1k8a h TRP 24 CO -0.29 0.07 -0.18 0.28 -1.28 0.00 0.00 178.44 177.03 1k8a h VAL 25 N 0.14 0.59 -0.28 0.12 2.07 -1.54 -1.62 116.25 115.73 1k8a h VAL 25 Ca 0.26 -0.84 -0.13 0.00 0.82 0.00 0.00 66.70 66.82 1k8a h VAL 25 Cb 0.85 1.55 -0.00 0.00 -1.52 0.00 0.00 31.29 32.16 1k8a h VAL 25 CO -0.04 0.18 -0.33 0.24 0.02 0.00 0.00 177.57 177.64 1k8a h MET 26 N 0.00 0.72 -0.25 1.57 2.86 -0.90 -1.30 114.93 117.64 1k8a h MET 26 Ca -0.00 -0.40 -0.15 0.00 -2.06 0.00 0.00 59.70 57.09 1k8a h MET 26 Cb 0.53 0.02 -0.00 0.00 0.06 0.00 0.00 31.60 32.22 1k8a h MET 26 CO 0.02 1.02 -0.42 -0.07 1.06 0.00 0.00 176.91 178.52 1k8a h LEU 27 N 0.47 0.81 -1.69 1.22 3.38 -1.42 -0.36 115.31 117.72 1k8a h LEU 27 Ca 0.04 -0.53 -0.02 0.00 0.09 0.00 0.00 57.88 57.46 1k8a h LEU 27 Cb 0.91 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 41.42 1k8a h LEU 27 CO 0.08 1.18 -0.11 0.50 0.09 0.00 0.00 178.44 180.17 1k8a h LYS 28 N 0.46 0.00 -0.16 1.13 3.64 -1.29 -2.72 116.57 117.63 1k8a h LYS 28 Ca 0.02 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.40 1k8a h LYS 28 Cb 1.02 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.84 1k8a h LYS 28 CO 0.10 0.11 0.00 0.25 -2.27 0.00 0.00 179.45 177.64 1k8a n THR 29 N -3.39 0.36 -2.96 1.00 -2.24 -0.49 -4.96 114.28 101.59 1k8a n THR 29 Ca -0.01 -0.68 -0.18 0.00 -2.27 0.00 0.00 64.05 60.91 1k8a n THR 29 Cb 0.29 1.00 -0.00 0.00 -2.10 0.00 0.00 70.33 69.52 1k8a n THR 29 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1k8a n ASP 30 N 0.75 -3.76 -1.10 3.42 8.00 -0.26 -5.04 116.55 118.57 1k8a n ASP 30 Ca 0.10 -0.12 0.00 0.00 0.71 0.00 0.00 54.79 55.48 1k8a n ASP 30 Cb 0.38 -3.15 0.00 0.00 -0.02 0.00 0.00 41.12 38.34 1k8a n ASP 30 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1k8a n GLU 31 N -3.34 -3.17 0.00 -1.24 1.02 -0.52 -5.04 120.64 108.36 1k8a n GLU 31 Ca -0.07 2.36 0.00 0.00 -0.02 0.00 0.00 57.16 59.43 1k8a n GLU 31 Cb 0.57 -2.65 0.00 0.00 -0.02 0.00 0.00 31.44 29.33 1k8a n GLU 31 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1k8a n ARG 35 N -0.91 0.00 -3.67 3.49 1.74 -1.26 -5.06 116.66 111.00 1k8a n ARG 35 Ca 0.00 0.00 -0.39 0.00 -0.77 0.00 0.00 57.85 56.69 1k8a n ARG 35 Cb 0.00 0.00 -0.11 0.00 -1.02 0.00 0.00 32.46 31.33 1k8a n ARG 35 CO 0.00 0.00 0.00 1.21 -1.52 0.00 0.00 177.63 177.32 1k8a s ASN 36 N 0.00 5.49 0.00 0.55 3.84 -1.26 -4.93 114.94 118.63 1k8a s ASN 36 Ca 0.00 -1.58 0.25 0.00 0.21 0.00 0.00 52.86 51.75 1k8a s ASN 36 Cb 0.00 -1.93 1.46 0.00 -0.55 0.00 0.00 41.25 40.23 1k8a s ASN 36 CO 0.00 -0.51 1.87 1.41 -2.79 0.00 0.00 177.10 177.08 1k8a n HIS 37 N 4.83 0.00 -1.18 0.43 8.25 -1.26 -3.25 115.22 123.04 1k8a n HIS 37 Ca -0.09 0.00 -0.00 0.00 -0.26 0.00 0.00 57.72 57.37 1k8a n HIS 37 Cb 0.43 -0.07 0.24 0.00 1.12 0.00 0.00 29.99 31.71 1k8a n HIS 37 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1k8a n LYS 38 N -1.07 2.62 -2.11 -0.41 5.02 -1.26 -5.00 118.16 115.95 1k8a n LYS 38 Ca 0.17 -3.02 -0.42 0.00 -2.02 0.00 0.00 58.31 53.02 1k8a n LYS 38 Cb 0.12 -1.92 -0.03 0.00 -0.02 0.00 0.00 35.03 33.18 1k8a n LYS 38 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1k8a s ARG 39 N -3.04 4.29 -0.15 1.97 0.52 -1.20 -4.77 118.95 116.57 1k8a s ARG 39 Ca 0.46 2.14 -0.01 0.00 -0.52 0.00 0.00 55.73 57.80 1k8a s ARG 39 Cb 0.39 -3.28 0.04 0.00 0.52 0.00 0.00 34.95 32.61 1k8a s ARG 39 CO 0.06 -0.50 -0.05 0.50 0.02 0.00 0.00 175.30 175.33 1k8a s ARG 40 N 1.34 1.36 0.12 3.54 3.52 -1.26 -5.08 118.95 122.50 1k8a s ARG 40 Ca 0.66 -0.40 -0.21 0.00 -0.13 0.00 0.00 55.73 55.65 1k8a s ARG 40 Cb -0.38 -1.84 -0.07 0.00 -1.56 0.00 0.00 34.95 31.10 1k8a s ARG 40 CO 0.30 -0.39 0.65 -1.58 -0.81 0.00 0.00 175.30 173.47 1k8a s HIS 41 N 1.69 3.82 0.41 5.12 5.65 -1.26 -4.96 115.29 125.75 1k8a s HIS 41 Ca 0.02 1.40 0.08 0.00 0.25 0.00 0.00 55.06 56.81 1k8a s HIS 41 Cb -0.14 -2.59 0.89 0.00 -1.18 0.00 0.00 32.58 29.55 1k8a s HIS 41 CO -0.08 0.53 2.04 0.11 -0.65 0.00 0.00 174.74 176.69 1k8a h TRP 42 N 4.30 0.51 0.01 3.88 5.08 -2.00 -0.29 115.95 127.44 1k8a h TRP 42 Ca -0.49 0.01 -0.21 0.00 1.08 0.00 0.00 58.89 59.29 1k8a h TRP 42 Cb 1.21 -0.17 -0.03 0.00 -3.00 0.00 0.00 29.16 27.17 1k8a h TRP 42 CO 0.66 0.30 -1.14 -0.09 -1.28 0.00 0.00 178.44 176.89 1k8a h ARG 43 N 0.54 0.02 0.00 0.12 2.43 -2.04 -3.40 114.38 112.04 1k8a h ARG 43 Ca 0.18 -0.03 -0.09 0.00 -0.81 0.00 0.00 59.98 59.23 1k8a h ARG 43 Cb 0.07 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.62 1k8a h ARG 43 CO -0.04 1.01 -0.45 0.00 -1.51 0.00 0.00 179.97 178.98 1k8a h ARG 44 N -0.94 0.00 -6.07 0.20 2.47 -1.97 -3.46 114.38 104.61 1k8a h ARG 44 Ca -0.31 0.00 -0.53 0.00 -1.26 0.00 0.00 59.98 57.88 1k8a h ARG 44 Cb 1.31 0.00 -0.05 0.00 -1.65 0.00 0.00 29.97 29.58 1k8a h ARG 44 CO -0.17 0.45 -0.39 -0.80 0.56 0.00 0.00 179.97 179.62 1k8a s ASN 45 N -6.51 4.82 -0.04 7.04 0.01 -0.12 -4.97 114.94 115.17 1k8a s ASN 45 Ca 0.00 -0.91 0.01 0.00 -0.71 0.00 0.00 52.86 51.25 1k8a s ASN 45 Cb 0.11 -0.38 0.02 0.00 0.41 0.00 0.00 41.25 41.41 1k8a s ASN 45 CO 0.71 -0.70 -0.02 -0.62 -1.51 0.00 0.00 177.10 174.96 1k8a s ASP 46 N -4.10 0.74 0.90 -1.22 -1.08 -1.26 -4.74 116.67 105.91 1k8a s ASP 46 Ca 0.44 -0.07 -0.10 0.00 -0.52 0.00 0.00 52.55 52.30 1k8a s ASP 46 Cb -0.01 -0.34 0.18 0.00 -1.46 0.00 0.00 42.92 41.29 1k8a s ASP 46 CO 0.26 -0.09 1.08 0.35 0.52 0.00 0.00 175.17 177.29 1k8a n THR 47 N 4.17 0.00 -2.37 1.71 -2.24 -1.26 -5.09 114.28 109.20 1k8a n THR 47 Ca -0.24 -1.05 -0.12 0.00 -2.27 0.00 0.00 64.05 60.37 1k8a n THR 47 Cb 0.51 -1.36 0.06 0.00 -2.10 0.00 0.00 70.33 67.44 1k8a n THR 47 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1k8a n ASP 48 N -3.48 0.65 0.00 3.42 10.43 -1.26 -5.28 116.55 121.03 1k8a n ASP 48 Ca 0.15 -1.56 0.00 0.00 2.57 0.00 0.00 54.79 55.95 1k8a n ASP 48 Cb 0.52 -0.34 0.00 0.00 1.84 0.00 0.00 41.12 43.14 1k8a n ASP 48 CO 0.00 0.00 0.00 -0.62 -1.07 0.00 0.00 177.20 175.51