#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s72 s LYS 2 N 0.00 2.49 0.23 1.61 -0.14 -1.26 -5.10 119.74 117.57 1s72 s LYS 2 Ca 0.00 -1.24 -0.14 0.00 -1.36 0.00 0.00 55.97 53.23 1s72 s LYS 2 Cb 0.00 -3.27 -0.08 0.00 -1.68 0.00 0.00 37.83 32.80 1s72 s LYS 2 CO 0.00 -0.64 0.62 -1.59 -0.76 0.00 0.00 175.35 172.99 1s72 s LYS 3 N 1.30 3.97 0.68 1.68 -2.85 -1.26 -5.08 119.74 118.19 1s72 s LYS 3 Ca -0.04 0.53 -0.03 0.00 -1.00 0.00 0.00 55.97 55.43 1s72 s LYS 3 Cb -0.20 -2.70 0.09 0.00 -2.06 0.00 0.00 37.83 32.96 1s72 s LYS 3 CO 0.00 0.33 0.96 -1.54 0.10 0.00 0.00 175.35 175.20 1s72 s SER 4 N -2.06 4.65 0.22 0.03 1.04 -1.26 -4.90 113.70 111.42 1s72 s SER 4 Ca 0.46 -0.01 -0.08 0.00 0.48 0.00 0.00 55.95 56.80 1s72 s SER 4 Cb -0.13 -0.56 0.18 0.00 0.10 0.00 0.00 66.02 65.62 1s72 s SER 4 CO 0.20 -1.65 1.84 0.50 0.98 0.00 0.00 173.24 175.11 1s72 h LYS 5 N -0.45 1.18 -0.28 4.02 3.64 -1.99 -0.97 116.57 121.72 1s72 h LYS 5 Ca -0.41 -0.14 -0.09 0.00 -1.27 0.00 0.00 60.65 58.74 1s72 h LYS 5 Cb 1.29 -0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 32.87 1s72 h LYS 5 CO 0.49 0.87 -0.17 0.00 -2.27 0.00 0.00 179.45 178.37 1s72 h ALA 6 N 1.24 0.40 -0.82 5.00 0.00 -1.99 -1.79 119.26 121.30 1s72 h ALA 6 Ca 0.29 -0.34 0.01 0.00 0.00 0.00 0.00 54.91 54.87 1s72 h ALA 6 Cb 0.04 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.70 1s72 h ALA 6 CO -0.05 0.31 0.54 1.15 0.00 0.00 0.00 179.25 181.20 1s72 h THR 7 N 0.35 1.21 -1.01 0.00 2.02 -1.90 -1.23 112.91 112.36 1s72 h THR 7 Ca 0.06 -0.38 0.03 0.00 0.77 0.00 0.00 66.41 66.88 1s72 h THR 7 Cb 0.70 0.01 -0.06 0.00 -1.74 0.00 0.00 68.15 67.06 1s72 h THR 7 CO 0.05 0.20 0.66 0.50 0.37 0.00 0.00 175.52 177.30 1s72 h LYS 8 N 1.11 1.27 -0.40 6.66 3.64 -1.02 -0.01 116.57 127.82 1s72 h LYS 8 Ca 0.30 -0.08 -0.03 0.00 -1.27 0.00 0.00 60.65 59.57 1s72 h LYS 8 Cb -0.13 -0.29 -0.02 0.00 -0.41 0.00 0.00 32.23 31.39 1s72 h LYS 8 CO -0.06 0.84 0.13 0.87 -2.27 0.00 0.00 179.45 178.96 1s72 h LYS 9 N 1.30 0.62 -0.64 1.90 1.57 -0.37 -1.00 116.57 119.96 1s72 h LYS 9 Ca 0.39 -0.13 -0.02 0.00 -1.87 0.00 0.00 60.65 59.02 1s72 h LYS 9 Cb -0.05 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.14 1s72 h LYS 9 CO -0.11 0.61 0.32 0.00 -0.57 0.00 0.00 179.45 179.70 1s72 h ARG 10 N 0.50 0.91 -0.71 3.15 3.08 -0.48 -1.22 114.38 119.60 1s72 h ARG 10 Ca 0.13 -0.13 -0.05 0.00 0.07 0.00 0.00 59.98 60.00 1s72 h ARG 10 Cb 0.24 -0.17 -0.03 0.00 0.08 0.00 0.00 29.97 30.09 1s72 h ARG 10 CO -0.01 0.72 0.24 -0.07 -1.07 0.00 0.00 179.97 179.78 1s72 h LEU 11 N 0.88 1.01 -0.19 3.04 3.38 -0.85 -1.20 115.31 121.38 1s72 h LEU 11 Ca 0.22 -0.17 0.01 0.00 0.09 0.00 0.00 57.88 58.03 1s72 h LEU 11 Cb 0.10 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.57 1s72 h LEU 11 CO -0.03 0.93 0.08 0.00 0.09 0.00 0.00 178.44 179.51 1s72 h ALA 12 N 1.21 0.22 -0.48 1.53 0.00 -0.70 -1.14 119.26 119.90 1s72 h ALA 12 Ca 0.23 0.01 0.03 0.00 0.00 0.00 0.00 54.91 55.18 1s72 h ALA 12 Cb 0.27 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.00 1s72 h ALA 12 CO -0.01 -0.34 0.27 -0.22 0.00 0.00 0.00 179.25 178.95 1s72 h LYS 13 N 0.19 0.51 -0.64 0.00 3.64 -0.80 -0.96 116.57 118.51 1s72 h LYS 13 Ca 0.08 -0.03 0.01 0.00 -1.27 0.00 0.00 60.65 59.44 1s72 h LYS 13 Cb 0.02 -0.12 -0.03 0.00 -0.41 0.00 0.00 32.23 31.69 1s72 h LYS 13 CO -0.06 0.34 0.42 -0.07 -2.27 0.00 0.00 179.45 177.82 1s72 h LEU 14 N 0.53 0.72 -0.53 5.20 3.38 -0.91 0.22 115.31 123.92 1s72 h LEU 14 Ca 0.20 -0.02 -0.13 0.00 0.09 0.00 0.00 57.88 58.02 1s72 h LEU 14 Cb 0.06 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.61 1s72 h LEU 14 CO -0.11 0.52 -0.24 -0.78 0.09 0.00 0.00 178.44 177.92 1s72 h ASP 15 N 0.85 0.97 -0.46 -0.43 3.58 -0.45 -2.64 116.42 117.84 1s72 h ASP 15 Ca 0.24 -0.37 -0.13 0.00 0.42 0.00 0.00 57.03 57.18 1s72 h ASP 15 Cb -0.08 -0.27 -0.01 0.00 1.72 0.00 0.00 39.33 40.69 1s72 h ASP 15 CO -0.05 1.16 -0.22 -1.13 -2.88 0.00 0.00 179.24 176.11 1s72 h ASN 16 N 0.81 1.01 0.45 2.28 -0.00 -0.04 -2.25 115.58 117.84 1s72 h ASN 16 Ca 0.10 -0.39 0.00 0.00 -0.00 0.00 0.00 56.30 56.02 1s72 h ASN 16 Cb 0.80 -0.28 0.00 0.00 -0.00 0.00 0.00 38.32 38.85 1s72 h ASN 16 CO 0.07 1.18 0.00 0.00 -0.00 0.00 0.00 177.43 178.68 1s72 n GLN 17 N -4.11 0.12 -0.16 6.67 6.02 0.65 -2.45 117.38 124.12 1s72 n GLN 17 Ca 0.00 0.44 0.02 0.00 -0.01 0.00 0.00 57.00 57.45 1s72 n GLN 17 Cb 0.46 -1.76 0.09 0.00 1.02 0.00 0.00 30.24 30.05 1s72 n GLN 17 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1s72 n ASN 18 N -1.99 1.59 -4.87 1.08 4.05 -0.85 -4.81 115.26 109.48 1s72 n ASN 18 Ca 0.01 -2.12 -0.23 0.00 0.45 0.00 0.00 54.58 52.69 1s72 n ASN 18 Cb 0.15 -0.35 0.07 0.00 1.23 0.00 0.00 39.78 40.88 1s72 n ASN 18 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 177.26 173.27 1s72 s SER 19 N -0.57 4.88 0.38 1.20 1.04 -1.03 -4.90 113.70 114.70 1s72 s SER 19 Ca 0.13 0.02 0.00 0.00 0.48 0.00 0.00 55.95 56.58 1s72 s SER 19 Cb 0.08 -0.70 -0.03 0.00 0.10 0.00 0.00 66.02 65.47 1s72 s SER 19 CO 0.06 -1.47 0.59 -0.60 0.98 0.00 0.00 173.24 172.80 1s72 s ARG 20 N -5.01 3.40 -0.05 4.02 3.52 -1.26 -4.98 118.95 118.59 1s72 s ARG 20 Ca 0.61 -0.33 -0.30 0.00 -0.13 0.00 0.00 55.73 55.58 1s72 s ARG 20 Cb -0.09 -2.62 -0.06 0.00 -1.56 0.00 0.00 34.95 30.62 1s72 s ARG 20 CO 0.42 0.03 1.71 0.08 -0.81 0.00 0.00 175.30 176.73 1s72 s VAL 21 N -2.40 3.49 0.53 7.11 1.01 -1.26 -4.91 120.40 123.97 1s72 s VAL 21 Ca 0.42 0.59 -0.20 0.00 0.00 0.00 0.00 61.98 62.79 1s72 s VAL 21 Cb -0.10 -3.39 -0.08 0.00 0.00 0.00 0.00 36.38 32.81 1s72 s VAL 21 CO 0.37 -0.06 0.86 -0.81 0.00 0.00 0.00 175.10 175.46 1s72 n PRO 22 N 7.25 0.94 -0.12 2.72 -0.04 -1.26 -4.89 135.00 139.60 1s72 n PRO 22 Ca 0.18 0.35 -0.05 0.00 -0.04 0.00 0.00 63.50 63.94 1s72 n PRO 22 Cb 0.43 -2.00 0.02 0.00 -0.04 0.00 0.00 33.50 31.91 1s72 n PRO 22 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1s72 h ALA 23 N 0.76 0.33 -0.04 0.55 0.00 -2.02 -1.77 119.26 117.07 1s72 h ALA 23 Ca -0.46 0.12 0.01 0.00 0.00 0.00 0.00 54.91 54.58 1s72 h ALA 23 Cb 1.37 0.22 -0.00 0.00 0.00 0.00 0.00 17.79 19.38 1s72 h ALA 23 CO 0.52 -0.41 0.06 0.11 0.00 0.00 0.00 179.25 179.52 1s72 h TRP 24 N 0.07 0.00 0.00 0.00 5.08 -2.00 0.24 115.95 119.34 1s72 h TRP 24 Ca 0.19 0.00 -0.05 0.00 1.08 0.00 0.00 58.89 60.11 1s72 h TRP 24 Cb 0.28 0.00 -0.01 0.00 -3.00 0.00 0.00 29.16 26.43 1s72 h TRP 24 CO -0.29 0.00 -0.24 0.28 -1.28 0.00 0.00 178.44 176.91 1s72 h VAL 25 N 0.00 0.61 -0.10 0.12 2.07 -1.66 -0.44 116.25 116.84 1s72 h VAL 25 Ca 0.02 -1.12 -0.08 0.00 0.82 0.00 0.00 66.70 66.34 1s72 h VAL 25 Cb 0.13 1.74 0.00 0.00 -1.52 0.00 0.00 31.29 31.65 1s72 h VAL 25 CO -0.00 0.23 -0.24 0.24 0.02 0.00 0.00 177.57 177.83 1s72 h MET 26 N 0.00 0.34 -0.59 1.57 2.86 -0.97 -2.19 114.93 115.94 1s72 h MET 26 Ca -0.00 -0.23 -0.09 0.00 -2.06 0.00 0.00 59.70 57.32 1s72 h MET 26 Cb 0.72 0.03 -0.02 0.00 0.06 0.00 0.00 31.60 32.40 1s72 h MET 26 CO 0.03 0.84 0.02 -0.07 1.06 0.00 0.00 176.91 178.79 1s72 h LEU 27 N -0.10 1.01 -1.50 1.22 3.38 -1.43 0.94 115.31 118.84 1s72 h LEU 27 Ca -0.00 -0.30 -0.03 0.00 0.09 0.00 0.00 57.88 57.64 1s72 h LEU 27 Cb 0.84 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 41.31 1s72 h LEU 27 CO 0.05 1.06 -0.14 0.50 0.09 0.00 0.00 178.44 180.00 1s72 h LYS 28 N 0.93 0.00 -0.14 1.13 3.64 -1.09 -2.94 116.57 118.10 1s72 h LYS 28 Ca 0.17 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.55 1s72 h LYS 28 Cb 0.53 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.35 1s72 h LYS 28 CO 0.03 0.14 0.00 0.25 -2.27 0.00 0.00 179.45 177.60 1s72 n THR 29 N -3.39 0.36 -3.42 1.00 -2.24 -0.83 -4.97 114.28 100.79 1s72 n THR 29 Ca -0.00 -0.68 -0.25 0.00 -2.27 0.00 0.00 64.05 60.85 1s72 n THR 29 Cb 0.33 0.97 0.01 0.00 -2.10 0.00 0.00 70.33 69.54 1s72 n THR 29 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1s72 n ASP 30 N 0.62 -4.23 -1.00 3.42 8.00 0.19 -5.04 116.55 118.52 1s72 n ASP 30 Ca 0.09 -0.45 0.00 0.00 0.71 0.00 0.00 54.79 55.13 1s72 n ASP 30 Cb 0.34 -3.46 0.00 0.00 -0.02 0.00 0.00 41.12 37.98 1s72 n ASP 30 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 1s72 n ARG 31 N -3.94 -2.85 0.00 -1.24 1.74 -0.41 -5.04 116.66 104.93 1s72 n ARG 31 Ca -0.02 2.12 0.00 0.00 -0.77 0.00 0.00 57.85 59.18 1s72 n ARG 31 Cb 0.55 -2.37 0.00 0.00 -1.02 0.00 0.00 32.46 29.61 1s72 n ARG 31 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1s72 n ARG 35 N -0.80 0.00 -3.67 5.56 1.74 -1.26 -5.03 116.66 113.19 1s72 n ARG 35 Ca 0.00 0.00 -0.38 0.00 -0.77 0.00 0.00 57.85 56.70 1s72 n ARG 35 Cb 0.00 0.00 -0.10 0.00 -1.02 0.00 0.00 32.46 31.34 1s72 n ARG 35 CO 0.00 0.00 0.00 1.21 -1.52 0.00 0.00 177.63 177.32 1s72 s ASN 36 N 0.00 5.46 0.00 0.55 3.84 -1.26 -4.92 114.94 118.61 1s72 s ASN 36 Ca 0.00 -1.89 0.21 0.00 0.21 0.00 0.00 52.86 51.38 1s72 s ASN 36 Cb 0.00 -1.91 1.07 0.00 -0.55 0.00 0.00 41.25 39.86 1s72 s ASN 36 CO 0.00 -0.59 1.65 1.41 -2.79 0.00 0.00 177.10 176.78 1s72 n HIS 37 N 4.75 0.00 -1.04 0.43 8.25 -1.26 -2.95 115.22 123.41 1s72 n HIS 37 Ca -0.06 0.00 0.02 0.00 -0.26 0.00 0.00 57.72 57.42 1s72 n HIS 37 Cb 0.41 -0.24 0.31 0.00 1.12 0.00 0.00 29.99 31.59 1s72 n HIS 37 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1s72 n LYS 38 N -1.24 3.57 -1.99 -0.41 5.02 -1.26 -4.99 118.16 116.86 1s72 n LYS 38 Ca 0.11 -3.04 -0.42 0.00 -2.02 0.00 0.00 58.31 52.94 1s72 n LYS 38 Cb 0.15 -2.07 -0.03 0.00 -0.02 0.00 0.00 35.03 33.06 1s72 n LYS 38 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1s72 s ARG 39 N -2.92 4.24 -0.15 1.97 0.52 -1.15 -4.77 118.95 116.69 1s72 s ARG 39 Ca 0.50 2.31 -0.02 0.00 -0.52 0.00 0.00 55.73 58.00 1s72 s ARG 39 Cb 0.40 -3.16 0.05 0.00 0.52 0.00 0.00 34.95 32.76 1s72 s ARG 39 CO 0.11 -0.54 0.01 0.50 0.02 0.00 0.00 175.30 175.40 1s72 s ARG 40 N 0.76 0.77 0.25 3.54 3.52 -1.26 -5.08 118.95 121.44 1s72 s ARG 40 Ca 0.67 -0.25 -0.21 0.00 -0.13 0.00 0.00 55.73 55.80 1s72 s ARG 40 Cb -0.42 -1.70 -0.09 0.00 -1.56 0.00 0.00 34.95 31.18 1s72 s ARG 40 CO 0.34 -0.49 0.78 -1.58 -0.81 0.00 0.00 175.30 173.54 1s72 s HIS 41 N 1.86 3.66 0.40 5.12 5.65 -1.26 -4.97 115.29 125.76 1s72 s HIS 41 Ca 0.01 1.49 0.12 0.00 0.25 0.00 0.00 55.06 56.93 1s72 s HIS 41 Cb -0.15 -2.69 0.82 0.00 -1.18 0.00 0.00 32.58 29.38 1s72 s HIS 41 CO -0.07 0.31 1.91 0.11 -0.65 0.00 0.00 174.74 176.35 1s72 h TRP 42 N 3.37 0.11 0.00 3.88 5.08 -2.01 -1.56 115.95 124.82 1s72 h TRP 42 Ca -0.48 -0.01 -0.21 0.00 1.08 0.00 0.00 58.89 59.27 1s72 h TRP 42 Cb 1.19 -0.03 -0.03 0.00 -3.00 0.00 0.00 29.16 27.29 1s72 h TRP 42 CO 0.63 0.32 -1.16 -0.09 -1.28 0.00 0.00 178.44 176.86 1s72 h ARG 43 N 0.09 0.01 0.00 0.12 2.43 -2.04 -3.39 114.38 111.60 1s72 h ARG 43 Ca 0.02 -0.01 -0.10 0.00 -0.81 0.00 0.00 59.98 59.07 1s72 h ARG 43 Cb 0.45 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.99 1s72 h ARG 43 CO 0.03 1.01 -0.48 0.00 -1.51 0.00 0.00 179.97 179.02 1s72 h ARG 44 N -0.97 0.00 -6.01 0.20 2.47 -1.98 -3.46 114.38 104.63 1s72 h ARG 44 Ca -0.32 0.00 -0.54 0.00 -1.26 0.00 0.00 59.98 57.86 1s72 h ARG 44 Cb 1.30 0.00 -0.06 0.00 -1.65 0.00 0.00 29.97 29.56 1s72 h ARG 44 CO -0.18 0.48 -0.42 -0.80 0.56 0.00 0.00 179.97 179.60 1s72 s ASN 45 N -6.54 4.71 -0.03 7.04 0.01 -0.59 -4.98 114.94 114.56 1s72 s ASN 45 Ca 0.00 -0.97 0.02 0.00 -0.71 0.00 0.00 52.86 51.20 1s72 s ASN 45 Cb 0.11 -0.37 0.01 0.00 0.41 0.00 0.00 41.25 41.41 1s72 s ASN 45 CO 0.72 -0.68 -0.08 -0.62 -1.51 0.00 0.00 177.10 174.93 1s72 s ASP 46 N -4.06 1.16 0.74 -1.22 -1.08 -1.26 -4.73 116.67 106.22 1s72 s ASP 46 Ca 0.43 -0.18 -0.03 0.00 -0.52 0.00 0.00 52.55 52.25 1s72 s ASP 46 Cb 0.00 -0.41 0.13 0.00 -1.46 0.00 0.00 42.92 41.18 1s72 s ASP 46 CO 0.24 0.03 1.03 0.42 0.52 0.00 0.00 175.17 177.41 1s72 s THR 47 N 0.45 2.16 0.82 1.71 -4.23 -1.26 -5.10 115.64 110.18 1s72 s THR 47 Ca -0.07 -0.49 -0.07 0.00 -1.18 0.00 0.00 61.69 59.89 1s72 s THR 47 Cb -0.11 -2.67 0.16 0.00 1.34 0.00 0.00 72.50 71.21 1s72 s THR 47 CO 0.01 0.00 1.12 -1.81 -0.54 0.00 0.00 174.62 173.40 1s72 s ASP 48 N -4.72 3.86 0.00 3.99 -0.00 -1.26 -5.28 116.67 113.26 1s72 s ASP 48 Ca 0.66 -0.14 0.00 0.00 -0.00 0.00 0.00 52.55 53.07 1s72 s ASP 48 Cb -0.06 -0.10 0.00 0.00 -0.00 0.00 0.00 42.92 42.76 1s72 s ASP 48 CO 0.45 -2.21 0.00 -0.62 -0.00 0.00 0.00 175.17 172.79