#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3g6e s LYS 2 N 0.00 3.89 0.09 1.61 -0.14 -1.26 -5.09 119.74 118.84 3g6e s LYS 2 Ca 0.00 -0.36 -0.07 0.00 -1.36 0.00 0.00 55.97 54.18 3g6e s LYS 2 Cb 0.00 -3.47 -0.06 0.00 -1.68 0.00 0.00 37.83 32.62 3g6e s LYS 2 CO 0.00 -0.07 0.37 -1.59 -0.76 0.00 0.00 175.35 173.30 3g6e s LYS 3 N 1.38 3.68 0.80 1.68 -2.85 -1.26 -5.11 119.74 118.06 3g6e s LYS 3 Ca 0.06 0.04 -0.06 0.00 -1.00 0.00 0.00 55.97 55.01 3g6e s LYS 3 Cb -0.15 -2.96 0.15 0.00 -2.06 0.00 0.00 37.83 32.82 3g6e s LYS 3 CO 0.06 0.54 1.10 -1.54 0.10 0.00 0.00 175.35 175.61 3g6e s SER 4 N -1.99 3.96 0.21 0.03 1.04 -1.26 -4.92 113.70 110.78 3g6e s SER 4 Ca 0.35 -0.16 -0.05 0.00 0.48 0.00 0.00 55.95 56.56 3g6e s SER 4 Cb -0.13 -0.11 0.17 0.00 0.10 0.00 0.00 66.02 66.05 3g6e s SER 4 CO 0.20 -2.14 1.64 0.50 0.98 0.00 0.00 173.24 174.43 3g6e h LYS 5 N -0.88 0.85 -0.25 4.02 3.64 -1.99 -2.03 116.57 119.93 3g6e h LYS 5 Ca -0.39 -0.32 -0.20 0.00 -1.27 0.00 0.00 60.65 58.48 3g6e h LYS 5 Cb 1.26 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 33.03 3g6e h LYS 5 CO 0.40 0.95 -0.61 0.00 -2.27 0.00 0.00 179.45 177.91 3g6e h ALA 6 N 1.07 0.43 -0.49 5.00 0.00 -1.99 -2.37 119.26 120.91 3g6e h ALA 6 Ca 0.11 -0.54 -0.04 0.00 0.00 0.00 0.00 54.91 54.45 3g6e h ALA 6 Cb 0.68 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.38 3g6e h ALA 6 CO 0.05 0.68 0.15 1.15 0.00 0.00 0.00 179.25 181.28 3g6e h THR 7 N 0.63 1.20 -0.35 0.00 2.02 -1.93 -1.42 112.91 113.06 3g6e h THR 7 Ca -0.00 -0.69 -0.13 0.00 0.77 0.00 0.00 66.41 66.36 3g6e h THR 7 Cb 1.23 0.67 -0.01 0.00 -1.74 0.00 0.00 68.15 68.30 3g6e h THR 7 CO 0.13 0.26 -0.30 0.50 0.37 0.00 0.00 175.52 176.48 3g6e h LYS 8 N 0.71 0.75 -0.38 6.66 3.64 -1.25 -1.16 116.57 125.54 3g6e h LYS 8 Ca 0.16 -0.34 -0.14 0.00 -1.27 0.00 0.00 60.65 59.06 3g6e h LYS 8 Cb 0.22 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.02 3g6e h LYS 8 CO -0.01 0.95 -0.33 0.87 -2.27 0.00 0.00 179.45 178.66 3g6e h LYS 9 N 0.64 0.86 -0.33 1.90 1.57 -0.85 -1.51 116.57 118.84 3g6e h LYS 9 Ca 0.07 -0.42 -0.09 0.00 -1.87 0.00 0.00 60.65 58.35 3g6e h LYS 9 Cb 0.82 -0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.12 3g6e h LYS 9 CO 0.07 1.06 -0.13 0.00 -0.57 0.00 0.00 179.45 179.88 3g6e h ARG 10 N 0.72 0.68 -0.17 3.15 3.08 -1.13 -1.38 114.38 119.33 3g6e h ARG 10 Ca 0.07 -0.28 -0.08 0.00 0.07 0.00 0.00 59.98 59.76 3g6e h ARG 10 Cb 0.90 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.91 3g6e h ARG 10 CO 0.08 0.87 -0.25 -0.07 -1.07 0.00 0.00 179.97 179.54 3g6e h LEU 11 N 0.45 0.30 -0.42 3.04 3.38 -1.17 -1.89 115.31 119.01 3g6e h LEU 11 Ca 0.08 -0.09 -0.07 0.00 0.09 0.00 0.00 57.88 57.88 3g6e h LEU 11 Cb 0.65 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 41.31 3g6e h LEU 11 CO 0.04 0.55 -0.02 0.00 0.09 0.00 0.00 178.44 179.10 3g6e h ALA 12 N 1.47 0.57 -0.52 1.53 0.00 -1.01 -2.27 119.26 119.03 3g6e h ALA 12 Ca 0.04 -0.28 -0.07 0.00 0.00 0.00 0.00 54.91 54.61 3g6e h ALA 12 Cb 0.59 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.21 3g6e h ALA 12 CO 0.04 0.37 0.07 -0.22 0.00 0.00 0.00 179.25 179.51 3g6e h LYS 13 N 0.59 0.88 -0.30 0.00 3.64 -0.94 -2.00 116.57 118.43 3g6e h LYS 13 Ca 0.12 -0.25 -0.01 0.00 -1.27 0.00 0.00 60.65 59.24 3g6e h LYS 13 Cb 0.52 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 32.23 3g6e h LYS 13 CO 0.03 0.87 0.13 -0.07 -2.27 0.00 0.00 179.45 178.13 3g6e h LEU 14 N 0.76 0.37 -0.27 5.20 3.38 -1.19 0.23 115.31 123.78 3g6e h LEU 14 Ca 0.16 -0.03 -0.21 0.00 0.09 0.00 0.00 57.88 57.89 3g6e h LEU 14 Cb 0.43 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 41.09 3g6e h LEU 14 CO 0.01 0.34 -0.78 -0.78 0.09 0.00 0.00 178.44 177.32 3g6e h ASP 15 N 0.42 0.69 0.15 -0.43 3.58 -1.05 -2.80 116.42 116.97 3g6e h ASP 15 Ca 0.11 -0.46 -0.15 0.00 0.42 0.00 0.00 57.03 56.95 3g6e h ASP 15 Cb 0.08 -0.20 -0.01 0.00 1.72 0.00 0.00 39.33 40.91 3g6e h ASP 15 CO -0.01 1.23 -0.53 -1.13 -2.88 0.00 0.00 179.24 175.92 3g6e h ASN 16 N 0.38 0.46 0.91 2.28 -0.00 -0.57 -2.74 115.58 116.31 3g6e h ASN 16 Ca -0.05 -0.24 -0.01 0.00 -0.00 0.00 0.00 56.30 56.00 3g6e h ASN 16 Cb 1.39 -0.13 -0.00 0.00 -0.00 0.00 0.00 38.32 39.57 3g6e h ASN 16 CO 0.15 0.91 -0.05 1.56 -0.00 0.00 0.00 177.43 180.00 3g6e h GLN 17 N 0.33 0.00 0.00 6.67 4.20 -0.94 -2.96 115.11 122.41 3g6e h GLN 17 Ca 0.01 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.72 3g6e h GLN 17 Cb 1.04 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.82 3g6e h GLN 17 CO 0.09 0.05 0.00 -1.71 -0.67 0.00 0.00 178.83 176.59 3g6e n ASN 18 N -3.17 0.00 -4.89 1.46 2.85 -1.03 -4.85 115.26 105.63 3g6e n ASN 18 Ca 0.00 -0.91 -0.30 0.00 -0.11 0.00 0.00 54.58 53.27 3g6e n ASN 18 Cb 0.31 0.00 0.04 0.00 1.24 0.00 0.00 39.78 41.37 3g6e n ASN 18 CO 0.00 0.00 0.00 -0.94 -2.11 0.00 0.00 177.26 174.21 3g6e s SER 19 N -1.85 5.56 0.71 1.20 1.04 -1.12 -4.90 113.70 114.34 3g6e s SER 19 Ca 0.29 1.08 -0.11 0.00 0.48 0.00 0.00 55.95 57.69 3g6e s SER 19 Cb 0.13 -1.94 0.02 0.00 0.10 0.00 0.00 66.02 64.32 3g6e s SER 19 CO 0.22 -1.24 1.08 -0.60 0.98 0.00 0.00 173.24 173.69 3g6e s ARG 20 N -5.27 2.83 -0.30 4.02 3.52 -1.26 -4.98 118.95 117.51 3g6e s ARG 20 Ca 0.57 0.60 -0.29 0.00 -0.13 0.00 0.00 55.73 56.48 3g6e s ARG 20 Cb -0.11 -2.01 0.01 0.00 -1.56 0.00 0.00 34.95 31.28 3g6e s ARG 20 CO 0.51 -1.09 1.16 0.08 -0.81 0.00 0.00 175.30 175.15 3g6e s VAL 21 N -3.25 4.38 0.51 7.11 1.01 -1.26 -4.98 120.40 123.91 3g6e s VAL 21 Ca 0.58 1.58 -0.21 0.00 0.00 0.00 0.00 61.98 63.94 3g6e s VAL 21 Cb -0.12 -4.30 -0.09 0.00 0.00 0.00 0.00 36.38 31.87 3g6e s VAL 21 CO 0.53 -0.45 0.75 -0.81 0.00 0.00 0.00 175.10 175.12 3g6e n PRO 22 N 6.99 0.82 -0.31 2.72 -0.04 -1.26 -4.89 135.00 139.03 3g6e n PRO 22 Ca 0.13 0.31 0.23 0.00 -0.04 0.00 0.00 63.50 64.13 3g6e n PRO 22 Cb 0.47 -1.85 0.53 0.00 -0.04 0.00 0.00 33.50 32.60 3g6e n PRO 22 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3g6e h ALA 23 N 0.74 2.29 0.00 0.55 0.00 -2.02 -2.21 119.26 118.61 3g6e h ALA 23 Ca -0.45 0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.43 3g6e h ALA 23 Cb 1.38 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.18 3g6e h ALA 23 CO 0.51 -0.66 -0.36 0.11 0.00 0.00 0.00 179.25 178.85 3g6e h TRP 24 N 0.37 0.00 0.00 0.00 5.08 -2.01 -3.04 115.95 116.36 3g6e h TRP 24 Ca 0.57 0.00 -0.11 0.00 1.08 0.00 0.00 58.89 60.42 3g6e h TRP 24 Cb 1.49 0.00 -0.02 0.00 -3.00 0.00 0.00 29.16 27.63 3g6e h TRP 24 CO -0.00 0.36 -0.54 0.28 -1.28 0.00 0.00 178.44 177.25 3g6e h VAL 25 N 0.00 1.30 -0.08 0.12 2.07 -1.75 -1.35 116.25 116.56 3g6e h VAL 25 Ca -0.00 -1.92 -0.12 0.00 0.82 0.00 0.00 66.70 65.48 3g6e h VAL 25 Cb 0.91 2.06 -0.01 0.00 -1.52 0.00 0.00 31.29 32.73 3g6e h VAL 25 CO 0.05 0.53 -0.48 0.24 0.02 0.00 0.00 177.57 177.93 3g6e h MET 26 N 0.00 0.21 0.11 1.57 2.86 -1.59 -1.53 114.93 116.55 3g6e h MET 26 Ca -0.01 -0.11 -0.29 0.00 -2.06 0.00 0.00 59.70 57.23 3g6e h MET 26 Cb 1.02 0.01 -0.01 0.00 0.06 0.00 0.00 31.60 32.67 3g6e h MET 26 CO 0.07 0.65 -1.44 -0.07 1.06 0.00 0.00 176.91 177.18 3g6e h LEU 27 N 0.17 0.35 -0.36 1.22 3.38 -1.53 0.99 115.31 119.53 3g6e h LEU 27 Ca 0.01 -0.46 -0.18 0.00 0.09 0.00 0.00 57.88 57.34 3g6e h LEU 27 Cb 0.91 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 41.55 3g6e h LEU 27 CO 0.07 1.38 -0.55 0.50 0.09 0.00 0.00 178.44 179.93 3g6e h LYS 28 N 0.06 0.78 -0.00 1.13 3.64 -1.17 -3.12 116.57 117.89 3g6e h LYS 28 Ca -0.21 -0.50 0.00 0.00 -1.27 0.00 0.00 60.65 58.68 3g6e h LYS 28 Cb 1.99 0.06 0.00 0.00 -0.41 0.00 0.00 32.23 33.87 3g6e h LYS 28 CO 0.16 1.12 -0.42 0.25 -2.27 0.00 0.00 179.45 178.29 3g6e n THR 29 N -3.99 0.00 -3.36 1.00 -2.24 -0.58 -4.97 114.28 100.13 3g6e n THR 29 Ca -0.04 -0.05 -0.18 0.00 -2.27 0.00 0.00 64.05 61.52 3g6e n THR 29 Cb 0.62 0.32 0.07 0.00 -2.10 0.00 0.00 70.33 69.24 3g6e n THR 29 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3g6e n ASP 30 N -1.20 -5.34 -1.84 3.42 8.00 -0.99 -5.07 116.55 113.53 3g6e n ASP 30 Ca 0.08 -0.74 0.00 0.00 0.71 0.00 0.00 54.79 54.84 3g6e n ASP 30 Cb 0.34 -4.92 0.00 0.00 -0.02 0.00 0.00 41.12 36.52 3g6e n ASP 30 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 3g6e n ARG 31 N -3.56 -5.04 0.00 -1.24 1.74 0.31 -5.03 116.66 103.83 3g6e n ARG 31 Ca -0.13 3.62 0.00 0.00 -0.77 0.00 0.00 57.85 60.57 3g6e n ARG 31 Cb 0.63 -3.92 0.00 0.00 -1.02 0.00 0.00 32.46 28.14 3g6e n ARG 31 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 3g6e n ARG 35 N 1.03 0.00 -2.97 5.56 1.74 -1.26 -4.99 116.66 115.77 3g6e n ARG 35 Ca 0.00 0.00 -0.43 0.00 -0.77 0.00 0.00 57.85 56.65 3g6e n ARG 35 Cb 0.00 0.00 -0.05 0.00 -1.02 0.00 0.00 32.46 31.39 3g6e n ARG 35 CO 0.00 0.00 0.00 1.21 -1.52 0.00 0.00 177.63 177.32 3g6e s ASN 36 N 0.00 6.40 0.00 0.55 2.47 -1.26 -4.92 114.94 118.17 3g6e s ASN 36 Ca 0.00 -0.16 0.30 0.00 0.42 0.00 0.00 52.86 53.41 3g6e s ASN 36 Cb 0.00 -2.38 1.37 0.00 -1.45 0.00 0.00 41.25 38.79 3g6e s ASN 36 CO 0.00 -0.92 1.97 1.41 -3.72 0.00 0.00 177.10 175.84 3g6e n HIS 37 N 6.70 0.00 -1.38 0.43 8.25 -1.26 -3.59 115.22 124.36 3g6e n HIS 37 Ca 0.02 0.00 -0.12 0.00 -0.26 0.00 0.00 57.72 57.36 3g6e n HIS 37 Cb 0.48 -0.32 0.19 0.00 1.12 0.00 0.00 29.99 31.46 3g6e n HIS 37 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3g6e n LYS 38 N -1.30 1.98 -2.21 -0.41 5.02 -1.26 -4.98 118.16 114.99 3g6e n LYS 38 Ca 0.12 -3.14 -0.43 0.00 -2.02 0.00 0.00 58.31 52.85 3g6e n LYS 38 Cb 0.28 -1.95 -0.02 0.00 -0.02 0.00 0.00 35.03 33.31 3g6e n LYS 38 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3g6e s ARG 39 N -3.28 3.57 -0.09 1.97 0.52 -1.24 -4.73 118.95 115.68 3g6e s ARG 39 Ca 0.49 1.23 0.03 0.00 -0.52 0.00 0.00 55.73 56.96 3g6e s ARG 39 Cb 0.43 -4.06 -0.02 0.00 0.52 0.00 0.00 34.95 31.82 3g6e s ARG 39 CO 0.03 -1.57 -0.17 0.50 0.02 0.00 0.00 175.30 174.12 3g6e s ARG 40 N 5.04 2.92 0.07 3.54 3.52 -1.26 -5.05 118.95 127.73 3g6e s ARG 40 Ca 0.68 -0.76 0.03 0.00 -0.13 0.00 0.00 55.73 55.56 3g6e s ARG 40 Cb -0.18 -2.42 -0.04 0.00 -1.56 0.00 0.00 34.95 30.74 3g6e s ARG 40 CO 0.32 0.37 0.05 -1.58 -0.81 0.00 0.00 175.30 173.65 3g6e s HIS 41 N -0.08 3.14 0.38 5.12 5.65 -1.26 -4.99 115.29 123.24 3g6e s HIS 41 Ca -0.04 0.06 0.11 0.00 0.25 0.00 0.00 55.06 55.44 3g6e s HIS 41 Cb -0.14 -1.61 0.74 0.00 -1.18 0.00 0.00 32.58 30.39 3g6e s HIS 41 CO 0.04 0.51 1.86 0.11 -0.65 0.00 0.00 174.74 176.61 3g6e h TRP 42 N 3.46 0.12 0.00 3.88 5.08 -2.01 -2.52 115.95 123.96 3g6e h TRP 42 Ca -0.47 -0.02 -0.11 0.00 1.08 0.00 0.00 58.89 59.37 3g6e h TRP 42 Cb 1.17 -0.03 -0.02 0.00 -3.00 0.00 0.00 29.16 27.28 3g6e h TRP 42 CO 0.61 0.38 -1.17 -2.13 -1.28 0.00 0.00 178.44 174.85 3g6e n ARG 43 N -4.18 0.52 -0.02 0.12 0.63 -1.26 -4.66 116.66 107.82 3g6e n ARG 43 Ca -0.02 0.34 0.00 0.00 -0.92 0.00 0.00 57.85 57.26 3g6e n ARG 43 Cb 0.35 -1.54 0.31 0.00 0.45 0.00 0.00 32.46 32.03 3g6e n ARG 43 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3g6e h ARG 44 N -1.00 0.56 -6.08 -0.14 2.47 -2.00 -3.45 114.38 104.75 3g6e h ARG 44 Ca -0.16 -0.10 -0.55 0.00 -1.26 0.00 0.00 59.98 57.91 3g6e h ARG 44 Cb 1.01 -0.09 -0.04 0.00 -1.65 0.00 0.00 29.97 29.20 3g6e h ARG 44 CO -0.10 0.53 -0.29 -0.80 0.56 0.00 0.00 179.97 179.87 3g6e s ASN 45 N -6.71 4.77 -0.02 7.04 0.01 -0.95 -4.97 114.94 114.12 3g6e s ASN 45 Ca -0.08 -1.09 0.02 0.00 -0.71 0.00 0.00 52.86 51.00 3g6e s ASN 45 Cb 0.16 0.18 0.01 0.00 0.41 0.00 0.00 41.25 42.00 3g6e s ASN 45 CO 0.76 -1.03 -0.06 -0.62 -1.51 0.00 0.00 177.10 174.64 3g6e s ASP 46 N -4.29 0.87 0.46 -1.22 -1.08 -1.26 -4.74 116.67 105.41 3g6e s ASP 46 Ca 0.41 -0.13 0.01 0.00 -0.52 0.00 0.00 52.55 52.32 3g6e s ASP 46 Cb -0.03 -0.23 0.05 0.00 -1.46 0.00 0.00 42.92 41.26 3g6e s ASP 46 CO 0.25 0.03 0.39 0.35 0.52 0.00 0.00 175.17 176.72 3g6e n THR 47 N 3.34 0.00 -2.09 1.71 -2.24 -1.26 -5.10 114.28 108.63 3g6e n THR 47 Ca -0.18 -0.68 -0.28 0.00 -2.27 0.00 0.00 64.05 60.63 3g6e n THR 47 Cb 0.55 -1.09 0.16 0.00 -2.10 0.00 0.00 70.33 67.85 3g6e n THR 47 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3g6e s ASP 48 N -2.63 3.53 0.00 3.42 -0.00 -1.26 -5.28 116.67 114.45 3g6e s ASP 48 Ca 0.27 0.15 0.00 0.00 -0.00 0.00 0.00 52.55 52.97 3g6e s ASP 48 Cb -0.02 -0.32 0.00 0.00 -0.00 0.00 0.00 42.92 42.59 3g6e s ASP 48 CO 0.18 -2.45 0.00 -0.62 -0.00 0.00 0.00 175.17 172.28