#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cxc s LYS 2 N 0.00 3.30 0.28 1.61 -0.14 -1.26 -5.11 119.74 118.42 3cxc s LYS 2 Ca 0.00 -0.69 -0.02 0.00 -1.36 0.00 0.00 55.97 53.90 3cxc s LYS 2 Cb 0.00 -3.15 -0.04 0.00 -1.68 0.00 0.00 37.83 32.96 3cxc s LYS 2 CO 0.00 -0.27 0.49 -1.59 -0.76 0.00 0.00 175.35 173.22 3cxc s LYS 3 N 1.49 3.55 0.27 1.68 -2.85 -1.26 -5.10 119.74 117.52 3cxc s LYS 3 Ca 0.05 -0.23 0.05 0.00 -1.00 0.00 0.00 55.97 54.83 3cxc s LYS 3 Cb -0.15 -2.72 -0.03 0.00 -2.06 0.00 0.00 37.83 32.87 3cxc s LYS 3 CO -0.01 0.26 0.40 -1.54 0.10 0.00 0.00 175.35 174.56 3cxc s SER 4 N -3.44 6.26 0.29 0.03 1.04 -1.26 -4.92 113.70 111.69 3cxc s SER 4 Ca 0.41 0.07 0.03 0.00 0.48 0.00 0.00 55.95 56.94 3cxc s SER 4 Cb -0.10 -1.78 0.72 0.00 0.10 0.00 0.00 66.02 64.96 3cxc s SER 4 CO 0.31 -0.16 1.68 0.50 0.98 0.00 0.00 173.24 176.55 3cxc h LYS 5 N 1.07 0.31 -0.28 4.02 3.64 -1.99 0.61 116.57 123.96 3cxc h LYS 5 Ca -0.51 -0.02 -0.06 0.00 -1.27 0.00 0.00 60.65 58.80 3cxc h LYS 5 Cb 1.23 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.97 3cxc h LYS 5 CO 0.60 0.21 -0.04 0.00 -2.27 0.00 0.00 179.45 177.94 3cxc h ALA 6 N 1.73 0.39 -0.94 5.00 0.00 -2.00 -1.88 119.26 121.56 3cxc h ALA 6 Ca 0.56 -0.26 0.02 0.00 0.00 0.00 0.00 54.91 55.23 3cxc h ALA 6 Cb 1.09 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 18.73 3cxc h ALA 6 CO -0.57 0.18 0.62 1.15 0.00 0.00 0.00 179.25 180.62 3cxc h THR 7 N 0.30 1.20 -0.82 0.00 2.02 -1.40 -1.67 112.91 112.54 3cxc h THR 7 Ca 0.08 -0.42 -0.03 0.00 0.77 0.00 0.00 66.41 66.81 3cxc h THR 7 Cb 0.50 -0.14 -0.04 0.00 -1.74 0.00 0.00 68.15 66.74 3cxc h THR 7 CO 0.02 0.22 0.40 0.50 0.37 0.00 0.00 175.52 177.04 3cxc h LYS 8 N 1.23 1.17 -0.56 6.66 3.64 -0.76 -0.09 116.57 127.85 3cxc h LYS 8 Ca 0.36 -0.16 -0.05 0.00 -1.27 0.00 0.00 60.65 59.53 3cxc h LYS 8 Cb -0.07 -0.21 -0.03 0.00 -0.41 0.00 0.00 32.23 31.51 3cxc h LYS 8 CO -0.10 0.89 0.14 0.87 -2.27 0.00 0.00 179.45 178.99 3cxc h LYS 9 N 1.15 0.86 0.29 1.90 1.57 -0.49 0.40 116.57 122.26 3cxc h LYS 9 Ca 0.28 -0.18 -0.01 0.00 -1.87 0.00 0.00 60.65 58.87 3cxc h LYS 9 Cb 0.10 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.28 3cxc h LYS 9 CO -0.04 0.77 -0.14 0.00 -0.57 0.00 0.00 179.45 179.47 3cxc h ARG 10 N 0.83 -0.38 -0.91 3.15 3.08 -0.73 -0.34 114.38 119.08 3cxc h ARG 10 Ca 0.18 0.03 0.15 0.00 0.07 0.00 0.00 59.98 60.41 3cxc h ARG 10 Cb 0.29 0.09 -0.10 0.00 0.08 0.00 0.00 29.97 30.33 3cxc h ARG 10 CO -0.00 -0.04 0.52 -0.07 -1.07 0.00 0.00 179.97 179.30 3cxc h LEU 11 N -0.80 0.67 -0.15 3.04 3.38 -0.93 0.35 115.31 120.86 3cxc h LEU 11 Ca -0.04 0.08 0.03 0.00 0.09 0.00 0.00 57.88 58.04 3cxc h LEU 11 Cb 0.51 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 41.20 3cxc h LEU 11 CO 0.07 0.28 -0.03 0.00 0.09 0.00 0.00 178.44 178.85 3cxc h ALA 12 N 1.58 0.11 -0.26 1.53 0.00 -0.72 -1.03 119.26 120.46 3cxc h ALA 12 Ca 0.50 0.06 0.02 0.00 0.00 0.00 0.00 54.91 55.49 3cxc h ALA 12 Cb 0.68 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.56 3cxc h ALA 12 CO -0.35 -0.48 0.11 -0.22 0.00 0.00 0.00 179.25 178.31 3cxc h LYS 13 N 0.01 0.23 -0.95 0.00 3.64 0.79 -2.16 116.57 118.13 3cxc h LYS 13 Ca 0.07 -0.01 0.14 0.00 -1.27 0.00 0.00 60.65 59.57 3cxc h LYS 13 Cb 0.11 -0.05 -0.09 0.00 -0.41 0.00 0.00 32.23 31.78 3cxc h LYS 13 CO -0.15 0.15 0.56 -0.07 -2.27 0.00 0.00 179.45 177.68 3cxc h LEU 14 N 0.23 0.78 -0.85 5.20 3.38 -0.69 0.07 115.31 123.44 3cxc h LEU 14 Ca 0.11 0.07 -0.04 0.00 0.09 0.00 0.00 57.88 58.10 3cxc h LEU 14 Cb 0.06 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 40.69 3cxc h LEU 14 CO -0.10 0.38 0.31 -0.78 0.09 0.00 0.00 178.44 178.34 3cxc h ASP 15 N 0.84 1.06 -0.02 -0.43 3.58 -0.57 -2.26 116.42 118.62 3cxc h ASP 15 Ca 0.49 -0.16 -0.16 0.00 0.42 0.00 0.00 57.03 57.62 3cxc h ASP 15 Cb 0.59 -0.28 -0.01 0.00 1.72 0.00 0.00 39.33 41.35 3cxc h ASP 15 CO -0.31 0.94 -0.53 -1.13 -2.88 0.00 0.00 179.24 175.33 3cxc h ASN 16 N 1.13 0.66 0.34 2.28 -0.00 -0.61 -2.51 115.58 116.86 3cxc h ASN 16 Ca 0.26 -0.35 -0.02 0.00 -0.00 0.00 0.00 56.30 56.19 3cxc h ASN 16 Cb 0.21 -0.19 -0.00 0.00 -0.00 0.00 0.00 38.32 38.34 3cxc h ASN 16 CO -0.02 1.07 -0.12 1.56 -0.00 0.00 0.00 177.43 179.92 3cxc h GLN 17 N 0.46 0.00 -1.09 6.67 4.20 -0.96 -2.77 115.11 121.62 3cxc h GLN 17 Ca 0.01 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.72 3cxc h GLN 17 Cb 1.08 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.86 3cxc h GLN 17 CO 0.10 0.12 0.00 -1.71 -0.67 0.00 0.00 178.83 176.67 3cxc n ASN 18 N -3.68 2.85 -4.89 1.46 4.05 -0.87 -4.81 115.26 109.37 3cxc n ASN 18 Ca -0.02 -1.88 -0.21 0.00 0.45 0.00 0.00 54.58 52.92 3cxc n ASN 18 Cb 0.23 -0.48 -0.02 0.00 1.23 0.00 0.00 39.78 40.74 3cxc n ASN 18 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 177.26 173.27 3cxc s SER 19 N 1.02 5.03 0.39 1.20 1.04 -1.05 -4.88 113.70 116.45 3cxc s SER 19 Ca 0.00 -0.79 -0.03 0.00 0.48 0.00 0.00 55.95 55.61 3cxc s SER 19 Cb 0.00 -0.45 -0.04 0.00 0.10 0.00 0.00 66.02 65.63 3cxc s SER 19 CO 0.00 -0.72 0.65 -0.60 0.98 0.00 0.00 173.24 173.55 3cxc s ARG 20 N -4.17 3.56 -0.27 4.02 3.52 -1.26 -4.97 118.95 119.38 3cxc s ARG 20 Ca 0.48 -0.01 -0.29 0.00 -0.13 0.00 0.00 55.73 55.78 3cxc s ARG 20 Cb -0.03 -2.53 -0.03 0.00 -1.56 0.00 0.00 34.95 30.80 3cxc s ARG 20 CO 0.28 0.02 1.78 0.08 -0.81 0.00 0.00 175.30 176.65 3cxc s VAL 21 N -2.43 3.49 0.23 7.11 1.01 -1.26 -4.91 120.40 123.64 3cxc s VAL 21 Ca 0.44 0.52 -0.29 0.00 0.00 0.00 0.00 61.98 62.66 3cxc s VAL 21 Cb -0.10 -3.59 -0.16 0.00 0.00 0.00 0.00 36.38 32.54 3cxc s VAL 21 CO 0.38 -0.32 0.82 -0.81 0.00 0.00 0.00 175.10 175.17 3cxc n PRO 22 N 8.16 0.71 -0.34 2.72 -0.04 -1.26 -4.85 135.00 140.10 3cxc n PRO 22 Ca 0.22 0.25 0.17 0.00 -0.04 0.00 0.00 63.50 64.10 3cxc n PRO 22 Cb 0.46 -1.49 0.38 0.00 -0.04 0.00 0.00 33.50 32.81 3cxc n PRO 22 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3cxc h ALA 23 N 1.77 1.77 -0.21 0.55 0.00 -2.02 -0.76 119.26 120.35 3cxc h ALA 23 Ca -0.36 0.12 -0.04 0.00 0.00 0.00 0.00 54.91 54.64 3cxc h ALA 23 Cb 1.39 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.18 3cxc h ALA 23 CO 0.60 -0.26 -0.06 0.11 0.00 0.00 0.00 179.25 179.65 3cxc h TRP 24 N 0.58 0.33 0.00 0.00 5.08 -2.01 -2.15 115.95 117.79 3cxc h TRP 24 Ca 0.64 -0.03 -0.04 0.00 1.08 0.00 0.00 58.89 60.54 3cxc h TRP 24 Cb 1.20 -0.10 -0.01 0.00 -3.00 0.00 0.00 29.16 27.26 3cxc h TRP 24 CO -0.01 0.39 -0.18 0.28 -1.28 0.00 0.00 178.44 177.63 3cxc h VAL 25 N 0.31 1.06 -0.18 0.12 2.07 -1.47 -0.30 116.25 117.87 3cxc h VAL 25 Ca 0.07 -0.65 -0.00 0.00 0.82 0.00 0.00 66.70 66.94 3cxc h VAL 25 Cb 0.31 1.36 -0.01 0.00 -1.52 0.00 0.00 31.29 31.42 3cxc h VAL 25 CO 0.01 0.18 0.10 0.24 0.02 0.00 0.00 177.57 178.12 3cxc h MET 26 N 0.00 0.25 -0.36 1.57 2.86 -1.41 -1.33 114.93 116.51 3cxc h MET 26 Ca -0.00 -0.03 -0.06 0.00 -2.06 0.00 0.00 59.70 57.55 3cxc h MET 26 Cb 0.34 -0.05 -0.01 0.00 0.06 0.00 0.00 31.60 31.94 3cxc h MET 26 CO 0.02 0.25 0.00 -0.07 1.06 0.00 0.00 176.91 178.18 3cxc h LEU 27 N 0.19 0.63 -1.91 1.22 3.38 -1.36 -0.69 115.31 116.76 3cxc h LEU 27 Ca 0.06 -0.31 -0.01 0.00 0.09 0.00 0.00 57.88 57.71 3cxc h LEU 27 Cb 0.07 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 40.65 3cxc h LEU 27 CO -0.01 0.78 -0.07 0.50 0.09 0.00 0.00 178.44 179.73 3cxc h LYS 28 N 0.46 0.00 -0.24 1.13 3.64 -0.98 -2.74 116.57 117.82 3cxc h LYS 28 Ca 0.10 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.48 3cxc h LYS 28 Cb 0.46 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.28 3cxc h LYS 28 CO 0.02 0.07 0.00 0.25 -2.27 0.00 0.00 179.45 177.52 3cxc n THR 29 N -3.33 1.06 -3.61 1.00 -2.24 -0.51 -4.96 114.28 101.68 3cxc n THR 29 Ca -0.01 -1.05 -0.25 0.00 -2.27 0.00 0.00 64.05 60.46 3cxc n THR 29 Cb 0.25 0.46 -0.03 0.00 -2.10 0.00 0.00 70.33 68.91 3cxc n THR 29 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3cxc n ASP 30 N 0.17 -2.55 -1.45 3.42 8.00 -0.52 -5.03 116.55 118.59 3cxc n ASP 30 Ca 0.09 -0.51 0.00 0.00 0.71 0.00 0.00 54.79 55.08 3cxc n ASP 30 Cb 0.40 -2.17 0.00 0.00 -0.02 0.00 0.00 41.12 39.33 3cxc n ASP 30 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3cxc n GLU 31 N -3.62 -4.16 0.00 -1.24 1.02 -0.38 -5.04 120.64 107.22 3cxc n GLU 31 Ca 0.04 3.10 0.00 0.00 -0.02 0.00 0.00 57.16 60.28 3cxc n GLU 31 Cb 0.50 -3.50 0.00 0.00 -0.02 0.00 0.00 31.44 28.42 3cxc n GLU 31 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 3cxc n ARG 35 N -0.94 0.00 -3.53 3.49 1.74 -1.26 -5.06 116.66 111.10 3cxc n ARG 35 Ca 0.00 0.00 -0.41 0.00 -0.77 0.00 0.00 57.85 56.67 3cxc n ARG 35 Cb 0.01 0.00 -0.07 0.00 -1.02 0.00 0.00 32.46 31.38 3cxc n ARG 35 CO 0.00 0.00 0.00 1.21 -1.52 0.00 0.00 177.63 177.32 3cxc s ASN 36 N 0.00 5.84 0.00 0.55 3.84 -1.26 -4.93 114.94 118.98 3cxc s ASN 36 Ca 0.00 -2.25 0.12 0.00 0.21 0.00 0.00 52.86 50.93 3cxc s ASN 36 Cb 0.00 -2.03 0.63 0.00 -0.55 0.00 0.00 41.25 39.30 3cxc s ASN 36 CO 0.00 -0.61 1.22 1.41 -2.79 0.00 0.00 177.10 176.33 3cxc n HIS 37 N 4.45 0.00 -1.12 0.43 8.25 -1.26 -2.61 115.22 123.37 3cxc n HIS 37 Ca -0.01 0.00 0.04 0.00 -0.26 0.00 0.00 57.72 57.49 3cxc n HIS 37 Cb 0.41 -0.18 0.24 0.00 1.12 0.00 0.00 29.99 31.59 3cxc n HIS 37 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3cxc n LYS 38 N -1.18 2.66 -1.99 -0.41 5.02 -1.26 -5.00 118.16 115.99 3cxc n LYS 38 Ca 0.07 -2.94 -0.42 0.00 -2.02 0.00 0.00 58.31 53.00 3cxc n LYS 38 Cb 0.07 -1.86 -0.03 0.00 -0.02 0.00 0.00 35.03 33.19 3cxc n LYS 38 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3cxc s ARG 39 N -2.95 4.24 -0.12 1.97 0.52 -1.07 -4.73 118.95 116.80 3cxc s ARG 39 Ca 0.44 2.28 -0.00 0.00 -0.52 0.00 0.00 55.73 57.92 3cxc s ARG 39 Cb 0.36 -3.27 0.02 0.00 0.52 0.00 0.00 34.95 32.59 3cxc s ARG 39 CO 0.07 -0.59 -0.09 0.50 0.02 0.00 0.00 175.30 175.21 3cxc s ARG 40 N 1.44 1.68 0.00 3.54 3.52 -1.26 -5.08 118.95 122.79 3cxc s ARG 40 Ca 0.69 -0.32 -0.18 0.00 -0.13 0.00 0.00 55.73 55.79 3cxc s ARG 40 Cb -0.41 -1.67 -0.06 0.00 -1.56 0.00 0.00 34.95 31.25 3cxc s ARG 40 CO 0.31 -0.25 0.52 -1.58 -0.81 0.00 0.00 175.30 173.50 3cxc s HIS 41 N 1.61 3.70 0.30 5.12 5.65 -1.26 -4.96 115.29 125.45 3cxc s HIS 41 Ca 0.04 1.12 0.02 0.00 0.25 0.00 0.00 55.06 56.49 3cxc s HIS 41 Cb -0.13 -2.49 0.57 0.00 -1.18 0.00 0.00 32.58 29.36 3cxc s HIS 41 CO -0.08 0.46 1.87 0.11 -0.65 0.00 0.00 174.74 176.45 3cxc h TRP 42 N 5.26 1.07 0.00 3.88 5.08 -2.00 0.23 115.95 129.48 3cxc h TRP 42 Ca -0.47 0.03 -0.05 0.00 1.08 0.00 0.00 58.89 59.48 3cxc h TRP 42 Cb 1.21 -0.35 -0.01 0.00 -3.00 0.00 0.00 29.16 27.01 3cxc h TRP 42 CO 0.67 0.48 -0.40 -0.09 -1.28 0.00 0.00 178.44 177.81 3cxc h ARG 43 N 0.98 0.00 0.00 0.12 2.43 -2.05 -3.38 114.38 112.49 3cxc h ARG 43 Ca 0.45 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.58 3cxc h ARG 43 Cb 0.41 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.95 3cxc h ARG 43 CO -0.21 0.41 -0.18 0.00 -1.51 0.00 0.00 179.97 178.47 3cxc h ARG 44 N -1.00 0.00 0.00 0.20 2.47 -1.98 -3.44 114.38 110.63 3cxc h ARG 44 Ca -0.07 0.00 -0.41 0.00 -1.26 0.00 0.00 59.98 58.24 3cxc h ARG 44 Cb 0.62 0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 28.91 3cxc h ARG 44 CO -0.04 0.18 -0.16 0.09 0.56 0.00 0.00 179.97 180.59 3cxc n ASN 45 N -3.92 2.11 -3.67 7.04 3.02 0.81 -4.95 115.26 115.71 3cxc n ASN 45 Ca -0.02 -2.32 -0.09 0.00 -0.03 0.00 0.00 54.58 52.11 3cxc n ASN 45 Cb 0.27 -0.09 -0.10 0.00 -0.61 0.00 0.00 39.78 39.25 3cxc n ASN 45 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3cxc s ASP 46 N -3.42 -0.30 0.96 6.41 -1.08 -1.26 -4.79 116.67 113.20 3cxc s ASP 46 Ca 0.28 0.93 -0.12 0.00 -0.52 0.00 0.00 52.55 53.12 3cxc s ASP 46 Cb -0.02 1.10 0.17 0.00 -1.46 0.00 0.00 42.92 42.71 3cxc s ASP 46 CO 0.18 -0.22 1.03 0.35 0.52 0.00 0.00 175.17 177.03 3cxc n THR 47 N 5.00 0.00 -2.63 1.71 -2.24 -1.26 -5.09 114.28 109.77 3cxc n THR 47 Ca -0.13 -0.83 -0.23 0.00 -2.27 0.00 0.00 64.05 60.59 3cxc n THR 47 Cb 0.51 -1.54 0.09 0.00 -2.10 0.00 0.00 70.33 67.29 3cxc n THR 47 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3cxc s ASP 48 N -4.79 4.59 0.00 3.42 -0.00 -1.26 -5.27 116.67 113.36 3cxc s ASP 48 Ca 0.59 -0.32 0.00 0.00 -0.00 0.00 0.00 52.55 52.82 3cxc s ASP 48 Cb -0.02 -0.18 0.00 0.00 -0.00 0.00 0.00 42.92 42.73 3cxc s ASP 48 CO 0.41 -1.68 0.00 -0.62 -0.00 0.00 0.00 175.17 173.28