#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xs8 s SER 2 N 0.00 3.46 -0.33 7.83 0.01 -1.26 -4.94 113.70 118.48 1xs8 s SER 2 Ca 0.00 -1.00 -0.28 0.00 1.31 0.00 0.00 55.95 55.98 1xs8 s SER 2 Cb 0.00 -1.03 0.01 0.00 0.21 0.00 0.00 66.02 65.22 1xs8 s SER 2 CO 0.00 -0.23 1.01 0.00 0.41 0.00 0.00 173.24 174.42 1xs8 s ARG 3 N 1.52 4.01 -0.47 12.44 1.70 -1.26 -4.92 118.95 131.97 1xs8 s ARG 3 Ca -0.03 0.90 -0.29 0.00 -0.47 0.00 0.00 55.73 55.84 1xs8 s ARG 3 Cb -0.18 -3.75 0.02 0.00 -0.57 0.00 0.00 34.95 30.48 1xs8 s ARG 3 CO -0.07 -0.88 1.26 0.99 -1.08 0.00 0.00 175.30 175.51 1xs8 s THR 4 N 3.53 4.06 0.30 4.99 2.01 -1.26 -1.90 115.64 127.37 1xs8 s THR 4 Ca 0.42 1.06 0.08 0.00 0.31 0.00 0.00 61.69 63.55 1xs8 s THR 4 Cb -0.12 -4.47 -0.06 0.00 0.01 0.00 0.00 72.50 67.86 1xs8 s THR 4 CO 0.16 -0.97 -0.07 0.27 -0.69 0.00 0.00 174.62 173.32 1xs8 s ILE 5 N 4.95 1.84 -0.62 1.82 -5.25 0.15 -4.93 121.20 119.16 1xs8 s ILE 5 Ca 0.52 -2.15 -0.16 0.00 -0.99 0.00 0.00 60.65 57.88 1xs8 s ILE 5 Cb -0.10 -2.52 0.15 0.00 2.95 0.00 0.00 42.46 42.95 1xs8 s ILE 5 CO 0.31 -0.26 0.58 -0.36 -1.79 0.00 0.00 174.94 173.42 1xs8 s PHE 6 N -2.88 3.38 0.39 1.37 0.08 -1.26 -0.62 117.98 118.44 1xs8 s PHE 6 Ca 0.31 -1.47 -0.26 0.00 0.12 0.00 0.00 56.93 55.63 1xs8 s PHE 6 Cb 0.03 -3.82 -0.09 0.00 -0.57 0.00 0.00 43.02 38.58 1xs8 s PHE 6 CO 0.13 -1.02 1.26 0.00 -0.10 0.00 0.00 175.22 175.49 1xs8 h THR 8 N 2.51 0.96 0.09 0.00 2.02 -0.98 0.26 112.91 117.78 1xs8 h THR 8 Ca -0.49 -1.33 -0.00 0.00 0.77 0.00 0.00 66.41 65.35 1xs8 h THR 8 Cb 1.24 1.78 0.00 0.00 -1.74 0.00 0.00 68.15 69.43 1xs8 h THR 8 CO 0.63 0.34 -0.05 0.22 0.37 0.00 0.00 175.52 177.03 1xs8 h TYR 9 N 0.00 -0.12 0.00 3.16 3.20 -1.74 -3.34 116.97 118.13 1xs8 h TYR 9 Ca -0.00 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.86 1xs8 h TYR 9 Cb 0.76 0.04 0.00 0.00 1.54 0.00 0.00 36.73 39.06 1xs8 h TYR 9 CO 0.00 0.41 -0.94 1.28 -1.64 0.00 0.00 178.16 177.27 1xs8 n LEU 10 N -4.84 0.80 0.00 2.82 4.77 -1.23 -4.94 117.00 114.37 1xs8 n LEU 10 Ca -0.08 0.28 0.00 0.00 -0.03 0.00 0.00 56.01 56.18 1xs8 n LEU 10 Cb 0.29 -0.09 0.00 0.00 -2.33 0.00 0.00 43.42 41.29 1xs8 n LEU 10 CO 0.27 -0.14 0.00 0.00 -1.33 0.00 0.00 177.39 176.18 1xs8 n GLN 11 N -2.51 -1.05 -2.34 3.23 1.13 0.93 -4.94 117.38 111.83 1xs8 n GLN 11 Ca 0.01 0.26 -0.04 0.00 -1.94 0.00 0.00 57.00 55.29 1xs8 n GLN 11 Cb 0.52 -4.11 -0.01 0.00 0.11 0.00 0.00 30.24 26.75 1xs8 n GLN 11 CO 0.00 0.00 0.00 0.54 -1.44 0.00 0.00 177.06 176.16 1xs8 n ARG 12 N -0.81 0.85 -2.01 -1.09 1.74 -1.25 -4.83 116.66 109.26 1xs8 n ARG 12 Ca 0.00 -0.48 -0.41 0.00 -0.77 0.00 0.00 57.85 56.18 1xs8 n ARG 12 Cb 0.26 0.27 -0.02 0.00 -1.02 0.00 0.00 32.46 31.95 1xs8 n ARG 12 CO 0.00 0.00 0.00 0.16 -1.52 0.00 0.00 177.63 176.27 1xs8 s ASP 13 N -1.35 6.65 0.38 0.55 -4.77 -1.26 -2.22 116.67 114.65 1xs8 s ASP 13 Ca 0.03 2.70 -0.12 0.00 -3.30 0.00 0.00 52.55 51.87 1xs8 s ASP 13 Cb 0.00 -2.63 0.04 0.00 -1.09 0.00 0.00 42.92 39.24 1xs8 s ASP 13 CO 0.02 -0.69 0.72 0.00 0.70 0.00 0.00 175.17 175.92 1xs8 s ALA 14 N -0.29 -0.32 0.16 2.11 0.00 0.21 -4.89 121.76 118.73 1xs8 s ALA 14 Ca 0.57 -0.98 0.05 0.00 0.00 0.00 0.00 51.96 51.60 1xs8 s ALA 14 Cb -0.42 0.79 -0.04 0.00 0.00 0.00 0.00 23.12 23.45 1xs8 s ALA 14 CO 0.47 -0.94 0.16 -1.83 0.00 0.00 0.00 175.76 173.62 1xs8 s GLU 15 N -2.39 2.98 0.28 0.00 -1.05 -1.26 -0.67 118.70 116.59 1xs8 s GLU 15 Ca 0.19 -0.82 -0.30 0.00 -0.15 0.00 0.00 54.97 53.89 1xs8 s GLU 15 Cb -0.04 -2.70 -0.11 0.00 -0.44 0.00 0.00 34.13 30.84 1xs8 s GLU 15 CO 0.14 0.49 1.58 0.20 0.95 0.00 0.00 175.26 178.62 1xs8 s GLY 16 N -3.09 2.12 0.21 -3.83 0.00 -0.80 -4.11 107.32 97.82 1xs8 s GLY 16 Ca 0.31 1.54 -0.10 0.00 0.00 0.00 0.00 44.72 46.47 1xs8 s GLY 16 CO 0.24 2.53 1.86 -1.61 0.00 0.00 0.00 173.10 176.12 1xs8 h GLN 17 N 4.92 0.90 0.00 2.90 -0.00 -0.81 -3.43 115.11 119.59 1xs8 h GLN 17 Ca -0.47 -0.05 0.00 0.00 -0.00 0.00 0.00 58.65 58.13 1xs8 h GLN 17 Cb 1.22 -0.20 0.00 0.00 0.00 0.00 0.00 27.48 28.50 1xs8 h GLN 17 CO 0.80 0.59 0.00 -3.47 0.00 0.00 0.00 178.83 176.75 1xs8 n ASP 18 N -4.62 0.00 -2.56 -0.69 -0.08 -1.26 -4.81 116.55 102.53 1xs8 n ASP 18 Ca 0.07 -0.36 -0.06 0.00 -1.51 0.00 0.00 54.79 52.93 1xs8 n ASP 18 Cb 0.05 0.00 -0.01 0.00 2.34 0.00 0.00 41.12 43.51 1xs8 n ASP 18 CO 0.00 0.00 0.00 0.33 0.12 0.00 0.00 177.20 177.65 1xs8 n PHE 19 N 0.00 -0.67 -2.53 -0.67 7.35 -1.26 -4.80 117.46 114.88 1xs8 n PHE 19 Ca 0.00 -0.49 -0.40 0.00 -0.76 0.00 0.00 57.45 55.80 1xs8 n PHE 19 Cb 0.00 -0.08 -0.03 0.00 0.35 0.00 0.00 39.48 39.72 1xs8 n PHE 19 CO 0.00 0.00 0.00 -0.65 -0.76 0.00 0.00 176.76 175.35 1xs8 s GLN 20 N -2.42 3.39 -0.14 -4.13 -1.52 -1.26 -4.79 119.66 108.78 1xs8 s GLN 20 Ca 0.04 -0.73 -0.12 0.00 -1.95 0.00 0.00 55.36 52.60 1xs8 s GLN 20 Cb -0.00 -4.89 -0.09 0.00 -0.22 0.00 0.00 33.01 27.81 1xs8 s GLN 20 CO 0.02 -2.24 0.11 -0.07 -0.25 0.00 0.00 175.29 172.87 1xs8 h LEU 21 N 13.12 0.00 0.00 2.90 4.07 -2.00 -3.47 115.31 129.93 1xs8 h LEU 21 Ca 0.01 -0.27 0.00 0.00 0.08 0.00 0.00 57.88 57.70 1xs8 h LEU 21 Cb 1.03 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.77 1xs8 h LEU 21 CO 1.36 0.87 -0.31 -1.22 -1.08 0.00 0.00 178.44 178.06 1xs8 n TYR 22 N -4.63 0.00 -0.93 1.13 4.01 -1.26 -5.11 117.16 110.37 1xs8 n TYR 22 Ca -0.11 0.00 -0.30 0.00 -0.16 0.00 0.00 57.90 57.34 1xs8 n TYR 22 Cb 0.31 0.33 0.17 0.00 -0.31 0.00 0.00 39.34 39.84 1xs8 n TYR 22 CO 0.00 0.00 0.00 -2.14 -0.46 0.00 0.00 176.86 174.26 1xs8 s PRO 23 N -1.97 0.65 0.00 -0.72 0.02 -1.26 -5.06 135.00 126.65 1xs8 s PRO 23 Ca 0.00 0.98 0.00 0.00 0.02 0.00 0.00 61.00 62.00 1xs8 s PRO 23 Cb 0.00 -1.73 0.00 0.00 0.02 0.00 0.00 34.50 32.79 1xs8 s PRO 23 CO 0.00 -2.70 0.00 0.41 -0.33 0.00 0.00 177.00 174.38 1xs8 n GLY 24 N -0.37 0.83 0.27 0.52 0.00 -1.26 -4.63 105.19 100.55 1xs8 n GLY 24 Ca 0.07 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.03 1xs8 n GLY 24 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1xs8 h GLU 25 N 0.00 0.91 -0.10 1.61 4.11 -2.00 -1.24 114.58 117.87 1xs8 h GLU 25 Ca 0.00 -0.09 -0.13 0.00 0.07 0.00 0.00 59.36 59.21 1xs8 h GLU 25 Cb 0.00 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.05 1xs8 h GLU 25 CO 0.00 0.66 -0.50 1.25 0.07 0.00 0.00 179.01 180.49 1xs8 h LEU 26 N 0.91 0.30 0.89 3.06 5.85 -1.99 -2.64 115.31 121.68 1xs8 h LEU 26 Ca 0.24 -0.15 -0.04 0.00 0.84 0.00 0.00 57.88 58.77 1xs8 h LEU 26 Cb -0.01 -0.08 0.01 0.00 0.37 0.00 0.00 40.66 40.95 1xs8 h LEU 26 CO -0.04 0.75 -0.44 1.23 -0.34 0.00 0.00 178.44 179.60 1xs8 h GLY 27 N 1.32 -1.26 1.22 3.75 0.00 -1.53 -1.92 103.07 104.64 1xs8 h GLY 27 Ca 0.01 0.47 -0.01 0.00 0.00 0.00 0.00 47.33 47.81 1xs8 h GLY 27 CO 0.08 -0.46 0.46 0.07 0.00 0.00 0.00 176.54 176.69 1xs8 h LYS 28 N -1.21 1.03 -0.24 4.80 2.10 -1.31 0.11 116.57 121.86 1xs8 h LYS 28 Ca -0.12 -0.09 0.04 0.00 -2.00 0.00 0.00 60.65 58.48 1xs8 h LYS 28 Cb 0.93 -0.22 -0.04 0.00 -0.90 0.00 0.00 32.23 32.00 1xs8 h LYS 28 CO 0.19 0.73 0.00 -0.09 -2.00 0.00 0.00 179.45 178.29 1xs8 h ARG 29 N 1.05 0.08 -0.07 0.07 2.43 -1.35 -1.66 114.38 114.92 1xs8 h ARG 29 Ca 0.27 -0.00 -0.09 0.00 -0.81 0.00 0.00 59.98 59.35 1xs8 h ARG 29 Cb -0.04 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.50 1xs8 h ARG 29 CO -0.05 0.05 -0.32 0.82 -1.51 0.00 0.00 179.97 178.96 1xs8 h ILE 30 N 0.08 1.42 0.00 1.20 2.04 -0.72 -2.77 117.51 118.76 1xs8 h ILE 30 Ca 0.11 -1.71 -0.02 0.00 1.00 0.00 0.00 64.86 64.24 1xs8 h ILE 30 Cb 0.14 2.30 -0.00 0.00 -0.74 0.00 0.00 36.82 38.52 1xs8 h ILE 30 CO -0.19 0.49 -0.11 1.88 0.00 0.00 0.00 178.15 180.22 1xs8 h TYR 31 N -0.14 0.00 -0.04 1.37 0.05 -0.65 0.47 116.97 118.04 1xs8 h TYR 31 Ca -0.02 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.76 1xs8 h TYR 31 Cb 0.96 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.70 1xs8 h TYR 31 CO 0.13 0.11 0.00 0.27 -1.05 0.00 0.00 178.16 177.62 1xs8 n ASN 32 N -3.86 2.65 0.00 3.88 2.04 -0.64 -1.41 115.26 117.92 1xs8 n ASN 32 Ca -0.02 -1.82 0.00 0.00 -0.44 0.00 0.00 54.58 52.30 1xs8 n ASN 32 Cb 0.21 -0.01 0.00 0.00 -2.53 0.00 0.00 39.78 37.45 1xs8 n ASN 32 CO 0.00 0.00 0.00 -0.62 -0.44 0.00 0.00 177.26 176.20 1xs8 n GLU 33 N 1.10 2.24 -4.61 -3.83 1.02 -0.65 -4.58 120.64 111.34 1xs8 n GLU 33 Ca 0.12 -0.29 -0.23 0.00 -0.02 0.00 0.00 57.16 56.74 1xs8 n GLU 33 Cb 0.49 -0.78 -0.15 0.00 -0.02 0.00 0.00 31.44 30.97 1xs8 n GLU 33 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 1xs8 s ILE 34 N -0.40 1.08 0.53 -3.67 -1.09 0.16 -0.36 121.20 117.43 1xs8 s ILE 34 Ca 0.00 -0.55 0.03 0.00 -2.23 0.00 0.00 60.65 57.90 1xs8 s ILE 34 Cb 0.00 -0.92 0.03 0.00 -1.58 0.00 0.00 42.46 39.99 1xs8 s ILE 34 CO 0.00 0.31 0.74 -0.55 -1.23 0.00 0.00 174.94 174.21 1xs8 s SER 35 N -0.07 5.35 0.23 3.58 0.15 -1.26 -2.30 113.70 119.38 1xs8 s SER 35 Ca 0.00 -0.09 -0.06 0.00 0.70 0.00 0.00 55.95 56.50 1xs8 s SER 35 Cb -0.08 -0.83 0.37 0.00 -1.71 0.00 0.00 66.02 63.77 1xs8 s SER 35 CO 0.00 -1.07 1.76 0.11 1.20 0.00 0.00 173.24 175.24 1xs8 h LYS 36 N 0.18 0.51 -0.07 5.44 1.79 -1.84 -1.13 116.57 121.45 1xs8 h LYS 36 Ca -0.42 -0.03 -0.02 0.00 -2.18 0.00 0.00 60.65 58.00 1xs8 h LYS 36 Cb 1.29 -0.12 -0.00 0.00 -1.58 0.00 0.00 32.23 31.83 1xs8 h LYS 36 CO 0.51 0.34 -0.03 0.38 -1.08 0.00 0.00 179.45 179.57 1xs8 h ASP 37 N 0.53 0.14 -0.86 0.86 2.03 -1.95 -0.23 116.42 116.94 1xs8 h ASP 37 Ca 0.37 -0.40 0.02 0.00 -0.73 0.00 0.00 57.03 56.28 1xs8 h ASP 37 Cb 0.45 -0.04 -0.05 0.00 -0.83 0.00 0.00 39.33 38.87 1xs8 h ASP 37 CO -0.32 0.51 0.57 0.00 -1.03 0.00 0.00 179.24 178.97 1xs8 h ALA 38 N 0.64 1.11 -0.43 4.15 0.00 -1.88 0.88 119.26 123.72 1xs8 h ALA 38 Ca 0.02 -0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.80 1xs8 h ALA 38 Cb 0.45 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1xs8 h ALA 38 CO 0.01 0.48 -0.02 2.35 0.00 0.00 0.00 179.25 182.06 1xs8 h TRP 39 N 1.15 0.85 -0.34 0.00 2.91 -1.17 -2.20 115.95 117.15 1xs8 h TRP 39 Ca 0.32 -0.16 0.01 0.00 1.13 0.00 0.00 58.89 60.20 1xs8 h TRP 39 Cb -0.10 -0.22 -0.02 0.00 -0.51 0.00 0.00 29.16 28.31 1xs8 h TRP 39 CO -0.01 0.85 0.21 0.00 -1.03 0.00 0.00 178.44 178.46 1xs8 h ALA 40 N 0.89 0.43 -0.51 2.65 0.00 -0.34 -1.18 119.26 121.20 1xs8 h ALA 40 Ca 0.12 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.06 1xs8 h ALA 40 Cb 0.52 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.16 1xs8 h ALA 40 CO 0.03 -0.13 0.27 1.96 0.00 0.00 0.00 179.25 181.37 1xs8 h GLN 41 N 0.43 0.50 0.81 0.00 4.20 -0.77 -0.67 115.11 119.61 1xs8 h GLN 41 Ca 0.13 -0.03 -0.04 0.00 0.06 0.00 0.00 58.65 58.77 1xs8 h GLN 41 Cb -0.02 -0.11 0.01 0.00 0.30 0.00 0.00 27.48 27.66 1xs8 h GLN 41 CO -0.05 0.33 -0.39 2.35 -0.67 0.00 0.00 178.83 180.40 1xs8 h TRP 42 N 0.52 -1.01 0.00 2.96 -0.00 -0.89 -0.92 115.95 116.61 1xs8 h TRP 42 Ca 0.23 -0.02 -0.05 0.00 -0.00 0.00 0.00 58.89 59.04 1xs8 h TRP 42 Cb 0.13 0.33 -0.01 0.00 -0.00 0.00 0.00 29.16 29.61 1xs8 h TRP 42 CO -0.10 -0.61 -0.26 1.96 -0.00 0.00 0.00 178.44 179.43 1xs8 h GLN 43 N -1.21 0.00 -0.12 2.65 4.20 -1.21 0.20 115.11 119.61 1xs8 h GLN 43 Ca -0.11 0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.57 1xs8 h GLN 43 Cb 0.84 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.62 1xs8 h GLN 43 CO 0.18 0.26 -0.02 1.25 -0.67 0.00 0.00 178.83 179.83 1xs8 h HIS 44 N 0.00 0.26 -0.47 2.96 2.76 -1.05 0.13 115.15 119.74 1xs8 h HIS 44 Ca -0.00 -0.05 -0.01 0.00 -2.20 0.00 0.00 60.37 58.10 1xs8 h HIS 44 Cb 0.46 -0.06 -0.02 0.00 1.55 0.00 0.00 27.41 29.34 1xs8 h HIS 44 CO 0.00 0.52 0.25 -0.22 -1.30 0.00 0.00 177.93 177.18 1xs8 h LYS 45 N -0.07 0.66 -0.23 5.26 1.63 -0.72 -2.62 116.57 120.48 1xs8 h LYS 45 Ca 0.03 -0.08 0.03 0.00 -0.85 0.00 0.00 60.65 59.78 1xs8 h LYS 45 Cb 0.43 -0.13 -0.03 0.00 -0.60 0.00 0.00 32.23 31.91 1xs8 h LYS 45 CO 0.01 0.53 0.07 0.37 -3.45 0.00 0.00 179.45 176.98 1xs8 h GLN 46 N 0.62 0.17 -0.68 1.90 4.15 -0.50 -1.20 115.11 119.56 1xs8 h GLN 46 Ca 0.16 -0.01 0.11 0.00 0.77 0.00 0.00 58.65 59.68 1xs8 h GLN 46 Cb 0.06 -0.04 -0.08 0.00 0.21 0.00 0.00 27.48 27.64 1xs8 h GLN 46 CO -0.03 0.11 0.28 1.15 -1.93 0.00 0.00 178.83 178.41 1xs8 h THR 47 N 0.17 0.75 0.05 2.39 2.02 -0.61 0.13 112.91 117.80 1xs8 h THR 47 Ca 0.10 -0.16 -0.00 0.00 0.77 0.00 0.00 66.41 67.12 1xs8 h THR 47 Cb 0.08 0.25 0.00 0.00 -1.74 0.00 0.00 68.15 66.73 1xs8 h THR 47 CO -0.11 0.08 -0.02 -0.03 0.37 0.00 0.00 175.52 175.81 1xs8 h MET 48 N 0.46 -0.06 -0.46 6.66 1.85 -1.05 -2.53 114.93 119.81 1xs8 h MET 48 Ca 0.35 0.00 -0.08 0.00 -0.61 0.00 0.00 59.70 59.37 1xs8 h MET 48 Cb 0.46 0.01 -0.02 0.00 0.43 0.00 0.00 31.60 32.48 1xs8 h MET 48 CO -0.33 0.11 -0.03 -0.07 -0.40 0.00 0.00 176.91 176.19 1xs8 h LEU 49 N -0.22 0.74 -1.05 3.39 4.07 -0.73 0.11 115.31 121.61 1xs8 h LEU 49 Ca -0.01 -0.19 -0.07 0.00 0.08 0.00 0.00 57.88 57.70 1xs8 h LEU 49 Cb 0.20 -0.20 -0.02 0.00 1.08 0.00 0.00 40.66 41.72 1xs8 h LEU 49 CO 0.01 0.83 -0.03 0.40 -1.08 0.00 0.00 178.44 178.57 1xs8 h ILE 50 N 0.71 1.23 0.00 1.22 5.03 -0.71 0.19 117.51 125.18 1xs8 h ILE 50 Ca 0.14 -0.94 -0.09 0.00 -0.12 0.00 0.00 64.86 63.84 1xs8 h ILE 50 Cb 0.48 0.96 -0.02 0.00 -3.03 0.00 0.00 36.82 35.22 1xs8 h ILE 50 CO 0.02 0.32 -0.92 0.78 -0.68 0.00 0.00 178.15 177.68 1xs8 h ASN 51 N 0.60 0.00 0.11 1.72 2.35 -1.10 -1.37 115.58 117.89 1xs8 h ASN 51 Ca 0.12 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.86 1xs8 h ASN 51 Cb 0.42 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.79 1xs8 h ASN 51 CO 0.02 0.35 -0.05 -0.08 -1.65 0.00 0.00 177.43 176.02 1xs8 h GLU 52 N 0.00 -0.14 -0.00 0.81 4.81 -0.44 -3.34 114.58 116.27 1xs8 h GLU 52 Ca -0.06 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.18 1xs8 h GLU 52 Cb 1.33 0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.74 1xs8 h GLU 52 CO 0.03 0.20 -0.12 1.63 -0.73 0.00 0.00 179.01 180.03 1xs8 n LYS 53 N -4.85 0.33 -3.03 1.92 5.02 0.63 -4.95 118.16 113.24 1xs8 n LYS 53 Ca -0.05 -0.08 -0.04 0.00 -2.02 0.00 0.00 58.31 56.12 1xs8 n LYS 53 Cb 0.20 -1.50 0.02 0.00 -0.02 0.00 0.00 35.03 33.73 1xs8 n LYS 53 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1xs8 n LYS 54 N -1.26 -1.49 -3.89 1.97 5.02 -0.92 -5.00 118.16 112.59 1xs8 n LYS 54 Ca 0.11 1.29 -0.35 0.00 -2.02 0.00 0.00 58.31 57.33 1xs8 n LYS 54 Cb 0.30 -5.58 -0.10 0.00 -0.02 0.00 0.00 35.03 29.63 1xs8 n LYS 54 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1xs8 s LEU 55 N -4.26 3.84 -0.08 -0.35 1.43 -0.56 -5.04 118.68 113.66 1xs8 s LEU 55 Ca 0.11 0.05 -0.00 0.00 -1.03 0.00 0.00 54.13 53.26 1xs8 s LEU 55 Cb -0.01 -1.99 -0.03 0.00 0.03 0.00 0.00 46.19 44.18 1xs8 s LEU 55 CO 0.71 0.12 -0.04 0.20 0.23 0.00 0.00 176.35 177.58 1xs8 s ASN 56 N 0.68 4.91 -0.00 2.29 -0.87 -1.26 -4.89 114.94 115.80 1xs8 s ASN 56 Ca 0.05 0.05 0.05 0.00 -1.57 0.00 0.00 52.86 51.44 1xs8 s ASN 56 Cb -0.13 -1.32 0.16 0.00 -0.02 0.00 0.00 41.25 39.94 1xs8 s ASN 56 CO 0.02 0.36 1.11 0.23 -2.57 0.00 0.00 177.10 176.25 1xs8 n MET 57 N 2.22 1.43 0.16 -0.60 2.81 -1.26 -3.31 117.12 118.58 1xs8 n MET 57 Ca -0.18 -0.63 0.01 0.00 -1.81 0.00 0.00 57.70 55.09 1xs8 n MET 57 Cb 0.53 -1.17 0.25 0.00 -0.71 0.00 0.00 33.22 32.12 1xs8 n MET 57 CO 0.00 0.00 0.00 0.52 1.51 0.00 0.00 175.97 178.00 1xs8 h MET 58 N 1.01 0.00 -5.15 0.03 2.86 -2.01 -3.42 114.93 108.25 1xs8 h MET 58 Ca 0.00 0.00 -0.62 0.00 -2.06 0.00 0.00 59.70 57.02 1xs8 h MET 58 Cb 0.27 0.00 -0.15 0.00 0.06 0.00 0.00 31.60 31.78 1xs8 h MET 58 CO 0.01 0.51 -0.53 -0.80 1.06 0.00 0.00 176.91 177.16 1xs8 s ASN 59 N -6.74 5.94 0.57 1.22 -0.87 -1.21 -4.96 114.94 108.89 1xs8 s ASN 59 Ca -0.01 0.10 0.38 0.00 -1.57 0.00 0.00 52.86 51.75 1xs8 s ASN 59 Cb 0.12 -2.05 1.86 0.00 -0.02 0.00 0.00 41.25 41.16 1xs8 s ASN 59 CO 0.73 0.10 2.14 0.00 -2.57 0.00 0.00 177.10 177.50 1xs8 h ALA 60 N 7.24 1.00 -0.05 0.60 0.00 -1.89 -2.65 119.26 123.51 1xs8 h ALA 60 Ca -0.38 0.00 0.04 0.00 0.00 0.00 0.00 54.91 54.56 1xs8 h ALA 60 Cb 1.17 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.91 1xs8 h ALA 60 CO 0.68 0.00 -0.26 0.93 0.00 0.00 0.00 179.25 180.60 1xs8 h GLU 61 N 0.00 -0.36 0.00 0.00 5.08 -1.93 -1.42 114.58 115.94 1xs8 h GLU 61 Ca 0.00 0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1xs8 h GLU 61 Cb 0.21 0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.54 1xs8 h GLU 61 CO 0.00 -0.24 -0.02 0.45 -1.00 0.00 0.00 179.01 178.20 1xs8 h HIS 62 N -0.37 0.00 0.36 4.33 3.86 -1.76 -2.46 115.15 119.11 1xs8 h HIS 62 Ca 0.08 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.27 1xs8 h HIS 62 Cb 0.48 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.95 1xs8 h HIS 62 CO -0.32 0.00 -0.17 -0.09 0.86 0.00 0.00 177.93 178.21 1xs8 h ARG 63 N 0.00 -0.46 0.00 2.45 9.65 -1.21 -1.60 114.38 123.21 1xs8 h ARG 63 Ca 0.00 0.03 -0.04 0.00 -1.10 0.00 0.00 59.98 58.87 1xs8 h ARG 63 Cb 0.88 0.11 -0.01 0.00 -1.39 0.00 0.00 29.97 29.56 1xs8 h ARG 63 CO 0.00 -0.17 -0.19 1.57 2.80 0.00 0.00 179.97 183.97 1xs8 h LYS 64 N -0.74 0.00 -0.11 0.20 2.10 -1.32 -2.27 116.57 114.43 1xs8 h LYS 64 Ca -0.05 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 58.60 1xs8 h LYS 64 Cb 0.50 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.83 1xs8 h LYS 64 CO 0.08 0.19 0.06 1.25 -2.00 0.00 0.00 179.45 179.03 1xs8 h LEU 65 N 0.00 0.14 -0.89 7.07 7.12 -1.33 -0.77 115.31 126.65 1xs8 h LEU 65 Ca -0.00 -0.09 -0.02 0.00 0.13 0.00 0.00 57.88 57.89 1xs8 h LEU 65 Cb 0.84 -0.04 -0.00 0.00 -0.53 0.00 0.00 40.66 40.93 1xs8 h LEU 65 CO 0.03 0.20 -0.09 0.17 -0.13 0.00 0.00 178.44 178.61 1xs8 h LEU 66 N 0.08 0.00 -0.27 2.25 8.10 -1.14 -2.02 115.31 122.30 1xs8 h LEU 66 Ca 0.04 0.00 -0.04 0.00 0.11 0.00 0.00 57.88 57.99 1xs8 h LEU 66 Cb 0.09 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.30 1xs8 h LEU 66 CO -0.01 0.09 0.02 -0.08 -4.11 0.00 0.00 178.44 174.36 1xs8 h GLU 67 N 0.00 0.47 -0.27 0.17 4.81 -0.96 0.19 114.58 118.99 1xs8 h GLU 67 Ca -0.00 -0.14 0.04 0.00 -0.13 0.00 0.00 59.36 59.13 1xs8 h GLU 67 Cb 0.76 -0.05 -0.04 0.00 0.63 0.00 0.00 28.75 30.05 1xs8 h GLU 67 CO 0.01 0.61 0.03 1.96 -0.73 0.00 0.00 179.01 180.89 1xs8 h GLN 68 N 0.27 0.12 -0.79 1.92 4.20 -0.76 -1.63 115.11 118.43 1xs8 h GLN 68 Ca 0.08 -0.01 0.01 0.00 0.06 0.00 0.00 58.65 58.80 1xs8 h GLN 68 Cb 0.38 -0.03 -0.04 0.00 0.30 0.00 0.00 27.48 28.09 1xs8 h GLN 68 CO 0.01 0.08 0.52 0.93 -0.67 0.00 0.00 178.83 179.70 1xs8 h GLU 69 N 0.12 1.02 -0.05 1.46 4.39 -1.22 -1.47 114.58 118.84 1xs8 h GLU 69 Ca 0.13 -0.06 0.01 0.00 0.34 0.00 0.00 59.36 59.78 1xs8 h GLU 69 Cb 0.15 -0.23 -0.01 0.00 -0.10 0.00 0.00 28.75 28.56 1xs8 h GLU 69 CO -0.19 0.67 -0.02 1.98 -1.16 0.00 0.00 179.01 180.29 1xs8 h MET 70 N 1.05 -0.02 -0.75 2.33 4.05 -0.10 0.16 114.93 121.65 1xs8 h MET 70 Ca 0.30 0.00 -0.01 0.00 -0.28 0.00 0.00 59.70 59.71 1xs8 h MET 70 Cb -0.09 0.00 -0.04 0.00 -0.80 0.00 0.00 31.60 30.68 1xs8 h MET 70 CO -0.08 -0.01 0.43 0.28 0.23 0.00 0.00 176.91 177.76 1xs8 h VAL 71 N -0.02 1.22 -0.20 -5.77 2.07 -1.13 -1.78 116.25 110.64 1xs8 h VAL 71 Ca 0.03 -0.51 -0.09 0.00 0.82 0.00 0.00 66.70 66.95 1xs8 h VAL 71 Cb 0.06 0.18 -0.00 0.00 -1.52 0.00 0.00 31.29 30.01 1xs8 h VAL 71 CO -0.06 0.23 -0.24 0.28 0.02 0.00 0.00 177.57 177.80 1xs8 h SER 72 N 1.04 0.55 0.25 0.57 0.02 -0.47 0.48 113.55 116.00 1xs8 h SER 72 Ca 0.27 -0.50 -0.23 0.00 -0.84 0.00 0.00 61.79 60.49 1xs8 h SER 72 Cb -0.01 -0.16 0.01 0.00 0.14 0.00 0.00 62.40 62.38 1xs8 h SER 72 CO -0.05 0.94 -0.95 0.15 -1.14 0.00 0.00 176.83 175.78 1xs8 h PHE 73 N 0.18 0.71 0.11 3.45 3.04 -0.61 -2.57 116.94 121.25 1xs8 h PHE 73 Ca 0.03 -0.38 -0.30 0.00 3.98 0.00 0.00 57.97 61.29 1xs8 h PHE 73 Cb 0.80 -0.08 -0.01 0.00 2.56 0.00 0.00 35.95 39.22 1xs8 h PHE 73 CO 0.08 1.20 -1.58 -0.07 -2.02 0.00 0.00 178.31 175.93 1xs8 h LEU 74 N 0.27 0.35 0.00 0.59 3.38 -1.38 -3.43 115.31 115.09 1xs8 h LEU 74 Ca -0.09 -0.84 -0.19 0.00 0.09 0.00 0.00 57.88 56.85 1xs8 h LEU 74 Cb 1.59 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 42.19 1xs8 h LEU 74 CO 0.17 1.68 -1.68 0.33 0.09 0.00 0.00 178.44 179.03 1xs8 n PHE 75 N -3.85 0.00 -3.14 1.13 7.35 -0.27 -4.03 117.46 114.65 1xs8 n PHE 75 Ca -0.28 0.00 -0.17 0.00 -0.76 0.00 0.00 57.45 56.24 1xs8 n PHE 75 Cb 0.92 -0.45 0.02 0.00 0.35 0.00 0.00 39.48 40.32 1xs8 n PHE 75 CO 0.00 0.00 0.00 -1.91 -0.76 0.00 0.00 176.76 174.09 1xs8 n GLU 76 N -3.13 -2.03 -1.49 -4.13 4.07 0.15 -4.91 120.64 109.17 1xs8 n GLU 76 Ca -0.22 1.73 -0.02 0.00 -0.06 0.00 0.00 57.16 58.58 1xs8 n GLU 76 Cb 0.70 -4.43 -0.01 0.00 -0.06 0.00 0.00 31.44 27.64 1xs8 n GLU 76 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1xs8 n GLY 77 N -0.61 0.94 3.85 8.31 0.00 -1.26 -5.03 105.19 111.39 1xs8 n GLY 77 Ca 0.01 -0.41 -0.25 0.00 0.00 0.00 0.00 46.02 45.37 1xs8 n GLY 77 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1xs8 s LYS 78 N -0.29 3.08 -0.03 1.61 0.00 -1.26 -5.00 119.74 117.85 1xs8 s LYS 78 Ca 0.15 -0.85 0.04 0.00 0.00 0.00 0.00 55.97 55.32 1xs8 s LYS 78 Cb 0.21 -2.72 0.06 0.00 0.00 0.00 0.00 37.83 35.38 1xs8 s LYS 78 CO -0.08 0.47 0.88 -0.40 0.00 0.00 0.00 175.35 176.22 1xs8 n ASP 79 N -0.72 1.09 -4.78 0.03 5.75 -1.26 -5.08 116.55 111.59 1xs8 n ASP 79 Ca -0.08 -1.92 -0.37 0.00 -0.01 0.00 0.00 54.79 52.41 1xs8 n ASP 79 Cb 0.56 -0.12 -0.04 0.00 -1.03 0.00 0.00 41.12 40.48 1xs8 n ASP 79 CO 0.00 0.00 0.00 -0.69 -0.11 0.00 0.00 177.20 176.40 1xs8 s VAL 80 N -0.89 3.75 -0.61 2.12 1.01 -1.26 -4.97 120.40 119.55 1xs8 s VAL 80 Ca 0.06 1.37 -0.25 0.00 0.00 0.00 0.00 61.98 63.16 1xs8 s VAL 80 Cb 0.06 -3.72 0.04 0.00 0.00 0.00 0.00 36.38 32.76 1xs8 s VAL 80 CO 0.01 0.04 1.04 -1.00 0.00 0.00 0.00 175.10 175.19 1xs8 s HIS 81 N -1.63 2.65 -1.05 5.22 3.76 -1.26 -4.95 115.29 118.04 1xs8 s HIS 81 Ca 0.56 -0.07 -0.17 0.00 -0.15 0.00 0.00 55.06 55.24 1xs8 s HIS 81 Cb -0.22 -4.29 0.14 0.00 1.11 0.00 0.00 32.58 29.32 1xs8 s HIS 81 CO 0.28 -1.58 1.27 0.42 -0.85 0.00 0.00 174.74 174.28 1xs8 s ILE 82 N 4.44 4.78 -0.20 0.60 1.01 -1.26 -4.67 121.20 125.90 1xs8 s ILE 82 Ca 0.31 -1.93 0.02 0.00 0.00 0.00 0.00 60.65 59.05 1xs8 s ILE 82 Cb -0.12 -4.85 0.01 0.00 0.01 0.00 0.00 42.46 37.51 1xs8 s ILE 82 CO 0.18 -1.59 0.56 -0.62 0.00 0.00 0.00 174.94 173.47 1xs8 n GLU 83 N 6.40 -0.68 0.00 2.79 -0.58 -1.26 -4.99 120.64 122.31 1xs8 n GLU 83 Ca 0.30 -0.62 0.00 0.00 -0.42 0.00 0.00 57.16 56.42 1xs8 n GLU 83 Cb 0.47 -1.03 0.00 0.00 -0.57 0.00 0.00 31.44 30.31 1xs8 n GLU 83 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1xs8 n GLY 84 N 0.08 1.46 3.13 0.62 0.00 -1.26 -4.76 105.19 104.46 1xs8 n GLY 84 Ca 0.01 -0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 1xs8 n GLY 84 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1xs8 s TYR 85 N 0.00 3.48 -0.03 1.61 2.02 -1.26 -5.03 117.35 118.14 1xs8 s TYR 85 Ca 0.00 -2.50 0.03 0.00 -0.37 0.00 0.00 57.07 54.23 1xs8 s TYR 85 Cb 0.00 -3.27 0.00 0.00 -0.40 0.00 0.00 41.96 38.29 1xs8 s TYR 85 CO 0.00 -0.90 -0.11 -0.08 -1.57 0.00 0.00 175.55 172.89 1xs8 s THR 86 N 0.45 0.91 -0.37 -0.71 -1.32 -1.26 -5.03 115.64 108.32 1xs8 s THR 86 Ca 0.13 -0.43 0.03 0.00 -1.21 0.00 0.00 61.69 60.21 1xs8 s THR 86 Cb -0.21 -0.80 0.26 0.00 -1.51 0.00 0.00 72.50 70.24 1xs8 s THR 86 CO -0.04 0.28 1.19 -0.81 -2.21 0.00 0.00 174.62 173.03 1xs8 n PRO 87 N 3.23 1.81 -1.66 7.08 -0.04 -1.26 -4.66 135.00 139.50 1xs8 n PRO 87 Ca -0.18 -1.11 -0.40 0.00 -0.04 0.00 0.00 63.50 61.77 1xs8 n PRO 87 Cb 0.54 -1.55 -0.01 0.00 -0.04 0.00 0.00 33.50 32.43 1xs8 n PRO 87 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1xs8 n GLU 88 N 0.02 3.66 -0.03 0.54 1.02 -1.26 -4.54 120.64 120.05 1xs8 n GLU 88 Ca 0.17 -2.68 -0.15 0.00 -0.02 0.00 0.00 57.16 54.48 1xs8 n GLU 88 Cb 0.80 -2.90 -0.09 0.00 -0.02 0.00 0.00 31.44 29.23 1xs8 n GLU 88 CO 0.00 0.00 0.00 -0.44 1.18 0.00 0.00 177.13 177.87 1xs8 h ASP 89 N 5.25 0.39 -3.84 1.62 5.19 -2.05 -3.44 116.42 119.54 1xs8 h ASP 89 Ca 0.72 -0.64 -0.48 0.00 -0.62 0.00 0.00 57.03 56.01 1xs8 h ASP 89 Cb 0.41 -0.11 -0.02 0.00 0.18 0.00 0.00 39.33 39.78 1xs8 h ASP 89 CO 1.74 0.96 0.23 -0.75 -3.12 0.00 0.00 179.24 178.31 1xs8 s LYS 90 N -3.67 4.26 0.00 3.56 2.20 -1.26 -5.29 119.74 119.54 1xs8 s LYS 90 Ca -0.14 1.01 0.00 0.00 -0.36 0.00 0.00 55.97 56.48 1xs8 s LYS 90 Cb 0.04 -2.53 0.00 0.00 -1.51 0.00 0.00 37.83 33.82 1xs8 s LYS 90 CO 0.77 0.18 0.33 0.36 -0.36 0.00 0.00 175.35 176.63