#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xs8 n SER 2 N 0.00 -4.22 -4.54 7.83 7.64 -1.26 -4.93 113.62 114.15 1xs8 n SER 2 Ca 0.00 -0.45 -0.41 0.00 1.01 0.00 0.00 58.87 59.02 1xs8 n SER 2 Cb 0.00 -4.10 -0.03 0.00 -1.01 0.00 0.00 64.21 59.07 1xs8 n SER 2 CO 0.00 0.00 0.00 -0.60 -3.01 0.00 0.00 175.04 171.43 1xs8 s ARG 3 N -5.68 3.54 0.12 1.43 3.52 -1.26 -4.96 118.95 115.65 1xs8 s ARG 3 Ca 0.29 -1.12 0.09 0.00 -0.13 0.00 0.00 55.73 54.87 1xs8 s ARG 3 Cb -0.13 -5.15 -0.04 0.00 -1.56 0.00 0.00 34.95 28.07 1xs8 s ARG 3 CO 0.57 -2.13 -0.17 0.95 -0.81 0.00 0.00 175.30 173.71 1xs8 s THR 4 N 4.71 2.89 0.09 4.11 -4.23 -1.26 -1.44 115.64 120.51 1xs8 s THR 4 Ca 0.42 -1.52 0.05 0.00 -1.18 0.00 0.00 61.69 59.46 1xs8 s THR 4 Cb -0.02 -2.34 -0.03 0.00 1.34 0.00 0.00 72.50 71.45 1xs8 s THR 4 CO -0.07 0.08 -0.13 0.27 -0.54 0.00 0.00 174.62 174.23 1xs8 s ILE 5 N -1.21 1.10 -0.52 2.99 -5.25 0.48 -4.78 121.20 114.01 1xs8 s ILE 5 Ca 0.19 -1.47 -0.29 0.00 -0.99 0.00 0.00 60.65 58.09 1xs8 s ILE 5 Cb -0.10 -1.23 0.02 0.00 2.95 0.00 0.00 42.46 44.10 1xs8 s ILE 5 CO 0.11 -0.36 1.24 0.12 -1.79 0.00 0.00 174.94 174.26 1xs8 s PHE 6 N -1.76 2.60 0.05 1.37 5.36 -1.26 -2.15 117.98 122.18 1xs8 s PHE 6 Ca 0.02 0.57 -0.31 0.00 -0.96 0.00 0.00 56.93 56.25 1xs8 s PHE 6 Cb -0.07 -4.44 -0.06 0.00 -0.34 0.00 0.00 43.02 38.10 1xs8 s PHE 6 CO 0.02 -1.60 1.36 0.00 -1.46 0.00 0.00 175.22 173.54 1xs8 h THR 8 N 4.64 1.27 0.04 0.00 1.35 -0.95 0.33 112.91 119.59 1xs8 h THR 8 Ca -0.40 -1.10 -0.24 0.00 -0.55 0.00 0.00 66.41 64.12 1xs8 h THR 8 Cb 1.19 1.20 -0.02 0.00 -1.73 0.00 0.00 68.15 68.79 1xs8 h THR 8 CO 0.88 0.37 -1.20 0.22 -0.25 0.00 0.00 175.52 175.54 1xs8 h TYR 9 N 0.53 0.14 0.00 4.73 3.20 -1.77 -3.34 116.97 120.46 1xs8 h TYR 9 Ca 0.10 -0.10 -0.06 0.00 3.14 0.00 0.00 58.73 61.81 1xs8 h TYR 9 Cb 0.55 -0.01 -0.01 0.00 1.54 0.00 0.00 36.73 38.80 1xs8 h TYR 9 CO 0.04 1.09 -1.72 1.28 -1.64 0.00 0.00 178.16 177.22 1xs8 n LEU 10 N -3.35 0.32 -1.08 2.82 4.77 -1.22 -4.97 117.00 114.29 1xs8 n LEU 10 Ca -0.06 0.13 -0.14 0.00 -0.03 0.00 0.00 56.01 55.91 1xs8 n LEU 10 Cb 0.98 0.05 -0.06 0.00 -2.33 0.00 0.00 43.42 42.06 1xs8 n LEU 10 CO 0.48 0.02 -0.13 0.00 -1.33 0.00 0.00 177.39 176.43 1xs8 n GLN 11 N -2.49 -1.25 -4.55 3.23 1.13 0.12 -4.97 117.38 108.60 1xs8 n GLN 11 Ca -0.07 0.98 -0.26 0.00 -1.94 0.00 0.00 57.00 55.71 1xs8 n GLN 11 Cb 0.66 -5.19 -0.10 0.00 0.11 0.00 0.00 30.24 25.72 1xs8 n GLN 11 CO 0.00 0.00 0.00 1.03 -1.44 0.00 0.00 177.06 176.65 1xs8 s ARG 12 N -3.12 1.87 -0.42 -1.09 0.52 -1.25 -4.88 118.95 110.58 1xs8 s ARG 12 Ca 0.00 -2.10 -0.21 0.00 -0.52 0.00 0.00 55.73 52.90 1xs8 s ARG 12 Cb 0.00 -1.07 0.02 0.00 0.52 0.00 0.00 34.95 34.42 1xs8 s ARG 12 CO 0.00 -0.26 0.64 -0.51 0.02 0.00 0.00 175.30 175.19 1xs8 s ASP 13 N -3.63 6.34 0.21 0.23 1.01 -1.26 -1.06 116.67 118.51 1xs8 s ASP 13 Ca 0.28 -0.25 0.04 0.00 0.71 0.00 0.00 52.55 53.33 1xs8 s ASP 13 Cb 0.06 -2.32 -0.05 0.00 1.01 0.00 0.00 42.92 41.62 1xs8 s ASP 13 CO 0.14 -0.75 -0.04 0.00 0.21 0.00 0.00 175.17 174.73 1xs8 s ALA 14 N 2.81 1.75 0.04 5.23 0.00 -0.92 -4.89 121.76 125.79 1xs8 s ALA 14 Ca 0.23 -1.69 -0.30 0.00 0.00 0.00 0.00 51.96 50.19 1xs8 s ALA 14 Cb -0.14 0.32 -0.08 0.00 0.00 0.00 0.00 23.12 23.22 1xs8 s ALA 14 CO 0.18 -0.18 1.73 -2.00 0.00 0.00 0.00 175.76 175.49 1xs8 s GLU 15 N -3.81 4.18 0.58 0.00 2.12 -1.26 -0.39 118.70 120.12 1xs8 s GLU 15 Ca 0.25 2.38 -0.19 0.00 0.36 0.00 0.00 54.97 57.77 1xs8 s GLU 15 Cb 0.04 -3.79 -0.04 0.00 0.26 0.00 0.00 34.13 30.61 1xs8 s GLU 15 CO 0.06 -0.81 1.22 0.20 -0.54 0.00 0.00 175.26 175.39 1xs8 s GLY 16 N 3.02 2.76 -0.71 -1.50 0.00 -0.52 -2.47 107.32 107.90 1xs8 s GLY 16 Ca 0.77 1.04 -0.26 0.00 0.00 0.00 0.00 44.72 46.27 1xs8 s GLY 16 CO 0.34 1.45 1.75 1.62 0.00 0.00 0.00 173.10 178.26 1xs8 s GLN 17 N -3.24 2.76 0.00 2.90 -0.44 -1.18 -4.59 119.66 115.87 1xs8 s GLN 17 Ca 0.76 0.21 0.21 0.00 -2.50 0.00 0.00 55.36 54.04 1xs8 s GLN 17 Cb -0.31 -4.52 0.75 0.00 -1.64 0.00 0.00 33.01 27.29 1xs8 s GLN 17 CO 0.35 -2.72 1.55 -3.47 0.50 0.00 0.00 175.29 171.50 1xs8 n ASP 18 N 12.17 1.71 -4.35 6.67 2.03 -1.26 -4.71 116.55 128.80 1xs8 n ASP 18 Ca 0.21 -1.71 -0.46 0.00 0.52 0.00 0.00 54.79 53.36 1xs8 n ASP 18 Cb 0.51 -0.10 -0.04 0.00 -0.72 0.00 0.00 41.12 40.76 1xs8 n ASP 18 CO 0.00 0.00 0.00 -0.36 -1.92 0.00 0.00 177.20 174.92 1xs8 s PHE 19 N -1.79 3.28 -0.35 -0.67 0.08 -1.26 -5.01 117.98 112.26 1xs8 s PHE 19 Ca 0.33 -1.38 -0.16 0.00 0.12 0.00 0.00 56.93 55.84 1xs8 s PHE 19 Cb 0.18 -3.94 -0.01 0.00 -0.57 0.00 0.00 43.02 38.68 1xs8 s PHE 19 CO 0.27 -1.16 0.39 -1.14 -0.10 0.00 0.00 175.22 173.48 1xs8 s GLN 20 N 1.72 3.53 0.00 0.44 0.74 -1.26 -4.85 119.66 119.97 1xs8 s GLN 20 Ca 0.13 -0.41 0.00 0.00 0.05 0.00 0.00 55.36 55.13 1xs8 s GLN 20 Cb -0.20 -3.82 0.00 0.00 1.10 0.00 0.00 33.01 30.09 1xs8 s GLN 20 CO -0.01 -0.58 0.05 1.47 -0.55 0.00 0.00 175.29 175.68 1xs8 n LEU 21 N 5.46 0.00 0.13 3.68 -0.00 -1.26 -4.98 117.00 120.03 1xs8 n LEU 21 Ca -0.08 -0.01 0.00 0.00 -0.00 0.00 0.00 56.01 55.92 1xs8 n LEU 21 Cb 0.49 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.91 1xs8 n LEU 21 CO 0.42 0.03 0.00 0.00 -0.00 0.00 0.00 177.39 177.83 1xs8 n TYR 22 N 0.00 -2.77 -3.67 1.47 9.36 -1.26 -5.13 117.16 115.16 1xs8 n TYR 22 Ca 0.00 0.67 -0.33 0.00 3.32 0.00 0.00 57.90 61.56 1xs8 n TYR 22 Cb 0.28 1.62 -0.05 0.00 -0.63 0.00 0.00 39.34 40.56 1xs8 n TYR 22 CO 0.00 0.00 0.00 -1.25 0.22 0.00 0.00 176.86 175.83 1xs8 s PRO 23 N -2.00 3.65 0.00 2.98 0.05 -1.26 -5.04 135.00 133.38 1xs8 s PRO 23 Ca 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 61.00 61.04 1xs8 s PRO 23 Cb 0.00 -2.95 0.00 0.00 0.05 0.00 0.00 34.50 31.60 1xs8 s PRO 23 CO 0.00 0.54 0.00 0.41 0.05 0.00 0.00 177.00 178.00 1xs8 n GLY 24 N 0.57 0.47 0.31 0.56 0.00 -1.26 -4.11 105.19 101.74 1xs8 n GLY 24 Ca -0.06 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.88 1xs8 n GLY 24 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1xs8 h GLU 25 N 0.00 1.09 -0.29 1.61 4.57 -1.99 0.03 114.58 119.60 1xs8 h GLU 25 Ca 0.00 -0.30 -0.06 0.00 -1.18 0.00 0.00 59.36 57.82 1xs8 h GLU 25 Cb 0.00 -0.12 -0.02 0.00 -0.16 0.00 0.00 28.75 28.45 1xs8 h GLU 25 CO 0.00 1.01 -0.09 1.25 -1.18 0.00 0.00 179.01 180.00 1xs8 h LEU 26 N 1.01 0.44 0.69 1.64 5.85 -1.99 -2.09 115.31 120.86 1xs8 h LEU 26 Ca 0.20 -0.10 -0.03 0.00 0.84 0.00 0.00 57.88 58.78 1xs8 h LEU 26 Cb 0.45 -0.12 0.01 0.00 0.37 0.00 0.00 40.66 41.37 1xs8 h LEU 26 CO 0.01 0.57 -0.33 1.23 -0.34 0.00 0.00 178.44 179.59 1xs8 h GLY 27 N 0.87 -0.96 2.00 3.75 0.00 -1.37 -1.68 103.07 105.68 1xs8 h GLY 27 Ca 0.09 0.36 -0.01 0.00 0.00 0.00 0.00 47.33 47.76 1xs8 h GLY 27 CO 0.02 -0.35 -0.05 0.07 0.00 0.00 0.00 176.54 176.23 1xs8 h LYS 28 N -1.05 0.00 0.36 4.80 2.10 -1.01 0.17 116.57 121.94 1xs8 h LYS 28 Ca -0.09 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.54 1xs8 h LYS 28 Cb 0.74 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.07 1xs8 h LYS 28 CO 0.16 0.05 -0.18 -0.09 -2.00 0.00 0.00 179.45 177.39 1xs8 h ARG 29 N 0.00 -0.47 -0.56 0.07 2.43 -1.16 -1.67 114.38 113.02 1xs8 h ARG 29 Ca -0.00 0.03 -0.05 0.00 -0.81 0.00 0.00 59.98 59.15 1xs8 h ARG 29 Cb 0.12 0.11 -0.03 0.00 -0.42 0.00 0.00 29.97 29.75 1xs8 h ARG 29 CO 0.01 -0.18 0.13 0.82 -1.51 0.00 0.00 179.97 179.24 1xs8 h ILE 30 N -0.76 1.23 0.00 1.20 2.04 -0.40 -1.12 117.51 119.71 1xs8 h ILE 30 Ca -0.05 -0.84 -0.03 0.00 1.00 0.00 0.00 64.86 64.94 1xs8 h ILE 30 Cb 0.51 0.66 -0.00 0.00 -0.74 0.00 0.00 36.82 37.24 1xs8 h ILE 30 CO 0.08 0.31 -0.16 1.88 0.00 0.00 0.00 178.15 180.26 1xs8 h TYR 31 N 0.83 0.00 0.00 1.37 0.05 -0.71 0.86 116.97 119.37 1xs8 h TYR 31 Ca 0.18 0.00 -0.05 0.00 0.05 0.00 0.00 58.73 58.91 1xs8 h TYR 31 Cb 0.31 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.04 1xs8 h TYR 31 CO 0.02 0.16 -0.55 -0.97 -1.05 0.00 0.00 178.16 175.77 1xs8 h ASN 32 N 0.00 0.00 0.00 3.88 -1.24 -0.24 -3.13 115.58 114.85 1xs8 h ASN 32 Ca -0.00 0.00 -0.14 0.00 0.71 0.00 0.00 56.30 56.87 1xs8 h ASN 32 Cb 0.38 0.00 -0.03 0.00 0.73 0.00 0.00 38.32 39.40 1xs8 h ASN 32 CO 0.02 0.22 -2.06 -0.62 -1.29 0.00 0.00 177.43 173.70 1xs8 n GLU 33 N -3.01 0.76 -4.84 6.67 1.02 -0.66 -4.23 120.64 116.36 1xs8 n GLU 33 Ca 0.01 -0.11 -0.28 0.00 -0.02 0.00 0.00 57.16 56.76 1xs8 n GLU 33 Cb 0.63 -1.47 -0.17 0.00 -0.02 0.00 0.00 31.44 30.41 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 -2.99 1.55 0.78 -3.67 -1.09 0.29 -0.30 121.20 115.77 1xs8 s ILE 34 Ca -0.08 -0.72 -0.10 0.00 -2.23 0.00 0.00 60.65 57.52 1xs8 s ILE 34 Cb 0.10 -1.37 0.09 0.00 -1.58 0.00 0.00 42.46 39.69 1xs8 s ILE 34 CO 0.80 0.45 1.12 -0.94 -1.23 0.00 0.00 174.94 175.14 1xs8 s SER 35 N 0.56 4.47 0.51 3.58 1.04 -1.26 -3.60 113.70 119.00 1xs8 s SER 35 Ca -0.16 0.55 0.16 0.00 0.48 0.00 0.00 55.95 56.98 1xs8 s SER 35 Cb -0.17 -1.06 1.24 0.00 0.10 0.00 0.00 66.02 66.14 1xs8 s SER 35 CO 0.05 -1.87 2.13 0.11 0.98 0.00 0.00 173.24 174.64 1xs8 h LYS 36 N -0.92 0.06 0.69 4.02 1.57 -1.73 -0.28 116.57 119.98 1xs8 h LYS 36 Ca -0.45 -0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.29 1xs8 h LYS 36 Cb 1.31 -0.01 0.01 0.00 0.08 0.00 0.00 32.23 33.62 1xs8 h LYS 36 CO 0.60 0.04 -0.33 -0.44 -0.57 0.00 0.00 179.45 178.75 1xs8 h ASP 37 N 0.06 -0.78 0.02 0.86 3.32 -1.93 -1.14 116.42 116.83 1xs8 h ASP 37 Ca 0.04 -0.00 -0.08 0.00 0.02 0.00 0.00 57.03 57.01 1xs8 h ASP 37 Cb 0.09 0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.83 1xs8 h ASP 37 CO -0.00 -0.45 -0.22 0.00 -1.72 0.00 0.00 179.24 176.84 1xs8 h ALA 38 N -0.93 1.25 0.24 3.45 0.00 -1.89 -0.40 119.26 120.98 1xs8 h ALA 38 Ca -0.09 -0.30 -0.00 0.00 0.00 0.00 0.00 54.91 54.51 1xs8 h ALA 38 Cb 0.74 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 1xs8 h ALA 38 CO 0.16 0.49 -0.16 2.35 0.00 0.00 0.00 179.25 182.08 1xs8 h TRP 39 N 0.32 -0.43 -0.41 0.00 2.91 -0.99 0.38 115.95 117.74 1xs8 h TRP 39 Ca 0.05 -0.00 -0.08 0.00 1.13 0.00 0.00 58.89 59.99 1xs8 h TRP 39 Cb 0.58 0.16 -0.01 0.00 -0.51 0.00 0.00 29.16 29.37 1xs8 h TRP 39 CO 0.01 -0.25 -0.07 0.00 -1.03 0.00 0.00 178.44 177.10 1xs8 h ALA 40 N 0.34 0.56 -0.09 2.65 0.00 -1.04 -1.95 119.26 119.72 1xs8 h ALA 40 Ca -0.02 -0.30 0.03 0.00 0.00 0.00 0.00 54.91 54.62 1xs8 h ALA 40 Cb 0.34 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.95 1xs8 h ALA 40 CO 0.01 0.40 -0.12 0.37 0.00 0.00 0.00 179.25 179.91 1xs8 h GLN 41 N 0.59 -0.16 -0.14 0.00 4.15 -0.93 -0.39 115.11 118.23 1xs8 h GLN 41 Ca 0.11 0.01 -0.02 0.00 0.77 0.00 0.00 58.65 59.51 1xs8 h GLN 41 Cb 0.58 0.04 -0.00 0.00 0.21 0.00 0.00 27.48 28.30 1xs8 h GLN 41 CO 0.03 -0.11 -0.01 2.35 -1.93 0.00 0.00 178.83 179.17 1xs8 h TRP 42 N -0.16 0.28 -0.70 3.99 -0.00 -0.90 -2.63 115.95 115.83 1xs8 h TRP 42 Ca 0.08 -0.05 -0.01 0.00 -0.00 0.00 0.00 58.89 58.90 1xs8 h TRP 42 Cb 0.27 -0.07 -0.03 0.00 -0.00 0.00 0.00 29.16 29.33 1xs8 h TRP 42 CO -0.23 0.50 0.38 1.96 -0.00 0.00 0.00 178.44 181.05 1xs8 h GLN 43 N -0.02 0.98 -0.60 2.65 4.20 -1.22 0.33 115.11 121.44 1xs8 h GLN 43 Ca 0.04 -0.12 -0.10 0.00 0.06 0.00 0.00 58.65 58.53 1xs8 h GLN 43 Cb 0.39 -0.19 -0.02 0.00 0.30 0.00 0.00 27.48 27.96 1xs8 h GLN 43 CO 0.01 0.74 -0.01 1.25 -0.67 0.00 0.00 178.83 180.15 1xs8 h HIS 44 N 0.97 1.16 -0.16 2.96 2.76 -1.06 0.15 115.15 121.93 1xs8 h HIS 44 Ca 0.25 -0.20 -0.21 0.00 -2.20 0.00 0.00 60.37 58.00 1xs8 h HIS 44 Cb 0.05 -0.30 0.01 0.00 1.55 0.00 0.00 27.41 28.71 1xs8 h HIS 44 CO -0.00 1.03 -0.74 -0.22 -1.30 0.00 0.00 177.93 176.70 1xs8 h LYS 45 N 0.96 0.75 -0.65 5.26 3.11 -1.17 -2.68 116.57 122.16 1xs8 h LYS 45 Ca 0.17 -0.59 -0.08 0.00 -2.81 0.00 0.00 60.65 57.34 1xs8 h LYS 45 Cb 0.57 0.12 -0.03 0.00 -1.00 0.00 0.00 32.23 31.89 1xs8 h LYS 45 CO 0.03 1.20 0.09 0.37 -2.81 0.00 0.00 179.45 178.34 1xs8 h GLN 46 N 0.52 1.07 -0.73 1.90 5.75 -0.08 -0.98 115.11 122.56 1xs8 h GLN 46 Ca -0.04 -0.29 -0.02 0.00 -0.15 0.00 0.00 58.65 58.16 1xs8 h GLN 46 Cb 1.36 -0.13 -0.04 0.00 1.07 0.00 0.00 27.48 29.74 1xs8 h GLN 46 CO 0.15 0.99 0.39 1.15 -2.65 0.00 0.00 178.83 178.86 1xs8 h THR 47 N 1.00 1.22 -0.23 2.39 2.02 -0.70 0.31 112.91 118.93 1xs8 h THR 47 Ca 0.20 -0.57 0.03 0.00 0.77 0.00 0.00 66.41 66.84 1xs8 h THR 47 Cb 0.44 0.24 -0.03 0.00 -1.74 0.00 0.00 68.15 67.07 1xs8 h THR 47 CO 0.01 0.25 0.05 -0.03 0.37 0.00 0.00 175.52 176.17 1xs8 h MET 48 N 1.02 0.13 -0.76 6.66 1.85 -1.01 -1.76 114.93 121.06 1xs8 h MET 48 Ca 0.26 -0.01 -0.03 0.00 -0.61 0.00 0.00 59.70 59.31 1xs8 h MET 48 Cb 0.04 -0.03 -0.03 0.00 0.43 0.00 0.00 31.60 32.01 1xs8 h MET 48 CO -0.04 0.09 0.35 -0.07 -0.40 0.00 0.00 176.91 176.84 1xs8 h LEU 49 N 0.14 1.01 -1.25 3.39 3.38 -0.23 -2.24 115.31 119.51 1xs8 h LEU 49 Ca 0.10 -0.14 0.05 0.00 0.09 0.00 0.00 57.88 57.98 1xs8 h LEU 49 Cb 0.10 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 40.54 1xs8 h LEU 49 CO -0.14 0.87 0.53 0.40 0.09 0.00 0.00 178.44 180.19 1xs8 h ILE 50 N 1.08 1.08 -0.43 1.22 2.04 -0.03 0.92 117.51 123.39 1xs8 h ILE 50 Ca 0.26 -0.32 -0.07 0.00 1.00 0.00 0.00 64.86 65.72 1xs8 h ILE 50 Cb 0.14 0.06 -0.02 0.00 -0.74 0.00 0.00 36.82 36.26 1xs8 h ILE 50 CO -0.03 0.17 -0.02 0.78 0.00 0.00 0.00 178.15 179.06 1xs8 h ASN 51 N 0.94 0.77 0.56 1.72 2.35 -0.79 -0.36 115.58 120.77 1xs8 h ASN 51 Ca 0.34 -0.32 -0.29 0.00 -0.55 0.00 0.00 56.30 55.48 1xs8 h ASN 51 Cb 0.14 -0.21 -0.01 0.00 0.05 0.00 0.00 38.32 38.29 1xs8 h ASN 51 CO -0.11 0.90 -1.39 -0.33 -1.65 0.00 0.00 177.43 174.85 1xs8 h GLU 52 N 0.62 0.23 0.00 0.81 5.08 -0.75 -3.14 114.58 117.43 1xs8 h GLU 52 Ca 0.12 -0.40 0.00 0.00 -1.00 0.00 0.00 59.36 58.09 1xs8 h GLU 52 Cb 0.52 0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.91 1xs8 h GLU 52 CO 0.03 1.12 0.00 0.87 -1.00 0.00 0.00 179.01 180.03 1xs8 h LYS 53 N 0.06 0.00 -5.88 2.33 1.57 0.78 -3.47 116.57 111.96 1xs8 h LYS 53 Ca -0.19 0.00 -0.40 0.00 -1.87 0.00 0.00 60.65 58.20 1xs8 h LYS 53 Cb 1.98 0.00 0.12 0.00 0.08 0.00 0.00 32.23 34.41 1xs8 h LYS 53 CO 0.17 0.00 -0.72 1.63 -0.57 0.00 0.00 179.45 179.97 1xs8 n LYS 54 N -2.97 -7.26 -1.75 3.15 5.02 -0.17 -4.87 118.16 109.31 1xs8 n LYS 54 Ca 0.03 0.79 -0.42 0.00 -2.02 0.00 0.00 58.31 56.69 1xs8 n LYS 54 Cb 0.45 -5.80 -0.03 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 -7.10 4.39 -0.37 -0.35 1.43 -1.05 -4.97 118.68 110.66 1xs8 s LEU 55 Ca 0.46 2.73 -0.17 0.00 -1.03 0.00 0.00 54.13 56.12 1xs8 s LEU 55 Cb -0.21 -3.57 0.00 0.00 0.03 0.00 0.00 46.19 42.44 1xs8 s LEU 55 CO 0.75 -0.98 0.44 0.21 0.23 0.00 0.00 176.35 176.99 1xs8 s ASN 56 N 2.51 6.23 0.00 2.29 2.47 -1.26 -4.94 114.94 122.24 1xs8 s ASN 56 Ca 0.79 -0.29 0.31 0.00 0.42 0.00 0.00 52.86 54.10 1xs8 s ASN 56 Cb -0.45 -2.23 1.75 0.00 -1.45 0.00 0.00 41.25 38.86 1xs8 s ASN 56 CO 0.35 -0.46 2.16 0.23 -3.72 0.00 0.00 177.10 175.66 1xs8 n MET 57 N 5.59 0.76 -0.02 0.43 2.81 -1.26 -2.61 117.12 122.82 1xs8 n MET 57 Ca -0.07 0.00 0.13 0.00 -1.81 0.00 0.00 57.70 55.95 1xs8 n MET 57 Cb 0.49 -1.50 0.59 0.00 -0.71 0.00 0.00 33.22 32.08 1xs8 n MET 57 CO 0.00 0.00 0.00 -1.33 1.51 0.00 0.00 175.97 176.15 1xs8 n MET 58 N -1.12 1.48 -4.99 0.03 2.81 -1.26 -4.78 117.12 109.29 1xs8 n MET 58 Ca 0.20 -0.71 -0.28 0.00 -1.81 0.00 0.00 57.70 55.10 1xs8 n MET 58 Cb 0.16 -1.45 -0.16 0.00 -0.71 0.00 0.00 33.22 31.06 1xs8 n MET 58 CO 0.00 0.00 0.00 1.21 1.51 0.00 0.00 175.97 178.69 1xs8 s ASN 59 N -1.87 2.50 0.33 7.83 3.84 -1.07 -5.04 114.94 121.46 1xs8 s ASN 59 Ca 0.38 -0.42 0.05 0.00 0.21 0.00 0.00 52.86 53.08 1xs8 s ASN 59 Cb 0.20 -0.73 0.60 0.00 -0.55 0.00 0.00 41.25 40.76 1xs8 s ASN 59 CO 0.32 0.18 1.85 0.00 -2.79 0.00 0.00 177.10 176.66 1xs8 h ALA 60 N 6.23 1.34 -0.38 1.71 0.00 -1.86 -2.40 119.26 123.90 1xs8 h ALA 60 Ca -0.32 -0.23 -0.11 0.00 0.00 0.00 0.00 54.91 54.26 1xs8 h ALA 60 Cb 1.18 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.82 1xs8 h ALA 60 CO 0.47 0.45 -0.20 0.93 0.00 0.00 0.00 179.25 180.91 1xs8 h GLU 61 N 0.44 0.73 0.00 0.00 4.39 -1.96 0.22 114.58 118.40 1xs8 h GLU 61 Ca 0.09 -0.28 -0.11 0.00 0.34 0.00 0.00 59.36 59.40 1xs8 h GLU 61 Cb 0.40 -0.04 -0.02 0.00 -0.10 0.00 0.00 28.75 28.99 1xs8 h GLU 61 CO 0.02 0.87 -0.64 0.45 -1.16 0.00 0.00 179.01 178.55 1xs8 h HIS 62 N 0.64 0.00 -0.16 4.33 3.86 -1.77 -2.51 115.15 119.55 1xs8 h HIS 62 Ca 0.10 0.00 -0.09 0.00 -1.16 0.00 0.00 60.37 59.22 1xs8 h HIS 62 Cb 0.68 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.15 1xs8 h HIS 62 CO 0.03 0.50 -0.24 -0.09 0.86 0.00 0.00 177.93 178.99 1xs8 h ARG 63 N 0.00 0.45 -0.28 2.45 9.65 -0.89 -2.52 114.38 123.25 1xs8 h ARG 63 Ca -0.03 -0.27 -0.10 0.00 -1.10 0.00 0.00 59.98 58.48 1xs8 h ARG 63 Cb 1.40 0.02 -0.01 0.00 -1.39 0.00 0.00 29.97 29.99 1xs8 h ARG 63 CO 0.06 0.86 -0.27 1.57 2.80 0.00 0.00 179.97 184.99 1xs8 h LYS 64 N 0.08 0.55 -0.96 0.20 2.10 -0.63 -2.63 116.57 115.27 1xs8 h LYS 64 Ca 0.02 -0.22 0.04 0.00 -2.00 0.00 0.00 60.65 58.49 1xs8 h LYS 64 Cb 0.81 -0.03 -0.06 0.00 -0.90 0.00 0.00 32.23 32.06 1xs8 h LYS 64 CO 0.06 0.77 0.62 1.25 -2.00 0.00 0.00 179.45 180.15 1xs8 h LEU 65 N 0.48 1.03 -0.07 7.07 5.85 -1.41 0.18 115.31 128.44 1xs8 h LEU 65 Ca 0.07 -0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.79 1xs8 h LEU 65 Cb 0.72 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 41.51 1xs8 h LEU 65 CO 0.06 0.69 -0.02 0.25 -0.34 0.00 0.00 178.44 179.08 1xs8 h LEU 66 N 1.19 -0.06 -0.60 2.25 5.85 -1.09 -1.71 115.31 121.14 1xs8 h LEU 66 Ca 0.39 0.02 0.01 0.00 0.84 0.00 0.00 57.88 59.14 1xs8 h LEU 66 Cb 0.04 0.04 -0.03 0.00 0.37 0.00 0.00 40.66 41.08 1xs8 h LEU 66 CO -0.13 -0.02 0.38 -0.33 -0.34 0.00 0.00 178.44 178.00 1xs8 h GLU 67 N 0.00 0.75 0.41 1.25 4.39 -1.15 -1.31 114.58 118.92 1xs8 h GLU 67 Ca 0.03 -0.05 -0.01 0.00 0.34 0.00 0.00 59.36 59.68 1xs8 h GLU 67 Cb 0.05 -0.17 -0.03 0.00 -0.10 0.00 0.00 28.75 28.51 1xs8 h GLU 67 CO -0.07 0.50 -0.50 1.96 -1.16 0.00 0.00 179.01 179.73 1xs8 h GLN 68 N 0.77 -0.90 0.00 2.33 4.20 -0.23 -1.51 115.11 119.77 1xs8 h GLN 68 Ca 0.23 0.06 -0.10 0.00 0.06 0.00 0.00 58.65 58.90 1xs8 h GLN 68 Cb -0.05 0.20 -0.01 0.00 0.30 0.00 0.00 27.48 27.93 1xs8 h GLN 68 CO -0.07 -0.60 -0.47 1.05 -0.67 0.00 0.00 178.83 178.07 1xs8 h GLU 69 N -0.93 0.00 0.76 1.46 4.11 -1.33 -2.24 114.58 116.41 1xs8 h GLU 69 Ca -0.05 0.00 -0.04 0.00 0.07 0.00 0.00 59.36 59.34 1xs8 h GLU 69 Cb 0.83 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.09 1xs8 h GLU 69 CO -0.11 0.47 -0.37 1.98 0.07 0.00 0.00 179.01 181.05 1xs8 h MET 70 N 0.00 -0.99 -0.02 1.06 4.05 -1.02 -1.98 114.93 116.03 1xs8 h MET 70 Ca -0.00 0.07 -0.11 0.00 -0.28 0.00 0.00 59.70 59.38 1xs8 h MET 70 Cb 1.08 0.22 -0.01 0.00 -0.80 0.00 0.00 31.60 32.09 1xs8 h MET 70 CO 0.06 -0.66 -0.49 0.28 0.23 0.00 0.00 176.91 176.34 1xs8 h VAL 71 N -1.03 1.35 0.00 -5.77 2.07 -1.29 -0.68 116.25 110.89 1xs8 h VAL 71 Ca -0.10 -1.68 -0.05 0.00 0.82 0.00 0.00 66.70 65.69 1xs8 h VAL 71 Cb 0.79 1.88 -0.01 0.00 -1.52 0.00 0.00 31.29 32.43 1xs8 h VAL 71 CO 0.17 0.48 -0.23 -1.28 0.02 0.00 0.00 177.57 176.74 1xs8 h SER 72 N 0.04 0.00 0.03 0.57 0.87 -1.31 0.28 113.55 114.02 1xs8 h SER 72 Ca -0.00 0.00 -0.25 0.00 -1.23 0.00 0.00 61.79 60.31 1xs8 h SER 72 Cb 0.88 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.81 1xs8 h SER 72 CO 0.07 0.23 -1.34 0.15 -0.53 0.00 0.00 176.83 175.40 1xs8 h PHE 73 N 0.00 0.11 -0.05 2.24 3.57 -0.90 -3.06 116.94 118.84 1xs8 h PHE 73 Ca -0.00 -0.08 -0.24 0.00 3.53 0.00 0.00 57.97 61.18 1xs8 h PHE 73 Cb 0.59 -0.00 0.01 0.00 2.79 0.00 0.00 35.95 39.34 1xs8 h PHE 73 CO 0.00 1.52 -0.92 -0.07 -2.23 0.00 0.00 178.31 176.62 1xs8 h LEU 74 N -0.78 0.79 0.00 0.59 3.38 -1.09 -3.38 115.31 114.82 1xs8 h LEU 74 Ca -0.34 -0.59 -0.30 0.00 0.09 0.00 0.00 57.88 56.74 1xs8 h LEU 74 Cb 1.44 -0.24 -0.05 0.00 0.09 0.00 0.00 40.66 41.90 1xs8 h LEU 74 CO -0.14 1.38 -2.13 0.33 0.09 0.00 0.00 178.44 177.97 1xs8 n PHE 75 N -3.85 0.00 -2.19 1.13 7.35 0.89 -4.13 117.46 116.66 1xs8 n PHE 75 Ca -0.08 0.00 -0.00 0.00 -0.76 0.00 0.00 57.45 56.61 1xs8 n PHE 75 Cb 0.82 -0.77 -0.00 0.00 0.35 0.00 0.00 39.48 39.88 1xs8 n PHE 75 CO 0.00 0.00 0.00 0.39 -0.76 0.00 0.00 176.76 176.39 1xs8 n GLU 76 N -3.05 -2.00 0.00 -4.13 -0.58 -0.57 -4.88 120.64 105.43 1xs8 n GLU 76 Ca -0.35 1.81 0.00 0.00 -0.42 0.00 0.00 57.16 58.21 1xs8 n GLU 76 Cb 0.89 -3.49 0.00 0.00 -0.57 0.00 0.00 31.44 28.27 1xs8 n GLU 76 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1xs8 n GLY 77 N 0.41 -0.03 3.75 0.62 0.00 -1.26 -5.04 105.19 103.63 1xs8 n GLY 77 Ca -0.00 -0.28 -0.39 0.00 0.00 0.00 0.00 46.02 45.35 1xs8 n GLY 77 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xs8 s LYS 78 N 0.00 4.34 0.07 1.61 -0.14 -1.26 -4.97 119.74 119.38 1xs8 s LYS 78 Ca 0.00 0.72 -0.22 0.00 -1.36 0.00 0.00 55.97 55.11 1xs8 s LYS 78 Cb 0.00 -3.38 -0.13 0.00 -1.68 0.00 0.00 37.83 32.64 1xs8 s LYS 78 CO 0.00 0.28 1.57 0.38 -0.76 0.00 0.00 175.35 176.81 1xs8 h ASP 79 N 6.03 0.16 -2.75 2.83 2.03 -2.00 -3.42 116.42 119.29 1xs8 h ASP 79 Ca -0.44 -0.21 -0.53 0.00 -0.73 0.00 0.00 57.03 55.12 1xs8 h ASP 79 Cb 1.20 -0.04 0.02 0.00 -0.83 0.00 0.00 39.33 39.67 1xs8 h ASP 79 CO 0.72 0.33 0.95 -0.69 -1.03 0.00 0.00 179.24 179.51 1xs8 s VAL 80 N -5.36 3.16 -0.27 4.15 1.01 -1.26 -4.95 120.40 116.88 1xs8 s VAL 80 Ca -0.14 0.63 -0.29 0.00 0.00 0.00 0.00 61.98 62.18 1xs8 s VAL 80 Cb 0.06 -3.40 0.01 0.00 0.00 0.00 0.00 36.38 33.04 1xs8 s VAL 80 CO 0.69 0.00 1.13 -1.00 0.00 0.00 0.00 175.10 175.92 1xs8 s HIS 81 N 2.45 3.09 -0.18 5.22 3.76 -1.26 -4.97 115.29 123.39 1xs8 s HIS 81 Ca 0.71 1.19 -0.29 0.00 -0.15 0.00 0.00 55.06 56.52 1xs8 s HIS 81 Cb -0.38 -3.58 -0.03 0.00 1.11 0.00 0.00 32.58 29.70 1xs8 s HIS 81 CO 0.31 -0.98 1.62 0.42 -0.85 0.00 0.00 174.74 175.27 1xs8 s ILE 82 N 3.61 3.68 -1.46 0.60 1.01 -1.26 -1.36 121.20 126.02 1xs8 s ILE 82 Ca 0.48 0.78 0.00 0.00 0.00 0.00 0.00 60.65 61.91 1xs8 s ILE 82 Cb -0.15 -3.65 0.00 0.00 0.01 0.00 0.00 42.46 38.67 1xs8 s ILE 82 CO 0.14 -0.23 0.00 1.21 0.00 0.00 0.00 174.94 176.06 1xs8 n GLU 83 N 7.53 -0.96 -1.20 2.79 4.07 -1.26 -4.82 120.64 126.79 1xs8 n GLU 83 Ca 0.18 0.98 0.01 0.00 -0.06 0.00 0.00 57.16 58.27 1xs8 n GLU 83 Cb 0.45 -5.07 -0.00 0.00 -0.06 0.00 0.00 31.44 26.76 1xs8 n GLU 83 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1xs8 n GLY 84 N -1.28 0.82 3.95 8.31 0.00 -0.47 -5.11 105.19 111.41 1xs8 n GLY 84 Ca -0.14 -0.50 -0.25 0.00 0.00 0.00 0.00 46.02 45.14 1xs8 n GLY 84 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1xs8 s TYR 85 N 0.00 2.69 0.13 1.61 -0.85 -0.84 -4.58 117.35 115.52 1xs8 s TYR 85 Ca 0.20 0.24 0.03 0.00 -0.52 0.00 0.00 57.07 57.03 1xs8 s TYR 85 Cb 0.23 -3.11 -0.04 0.00 0.38 0.00 0.00 41.96 39.42 1xs8 s TYR 85 CO -0.10 -1.37 0.16 0.95 -1.52 0.00 0.00 175.55 173.67 1xs8 s THR 86 N -3.15 4.78 -0.28 -3.49 -4.23 -1.26 -4.98 115.64 103.03 1xs8 s THR 86 Ca 0.61 -0.84 0.24 0.00 -1.18 0.00 0.00 61.69 60.51 1xs8 s THR 86 Cb -0.10 -3.40 0.25 0.00 1.34 0.00 0.00 72.50 70.59 1xs8 s THR 86 CO 0.43 -0.02 1.73 -0.65 -0.54 0.00 0.00 174.62 175.57 1xs8 h PRO 87 N 2.64 0.00 -0.93 3.99 0.11 -2.04 -2.41 132.00 133.36 1xs8 h PRO 87 Ca -0.47 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.63 1xs8 h PRO 87 Cb 1.19 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.25 1xs8 h PRO 87 CO 0.66 0.00 0.56 1.49 -0.21 0.00 0.00 178.00 180.51 1xs8 h GLU 88 N 0.00 1.27 0.00 1.05 4.81 -2.05 -3.45 114.58 116.20 1xs8 h GLU 88 Ca 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 59.36 59.12 1xs8 h GLU 88 Cb 0.20 -0.27 0.00 0.00 0.63 0.00 0.00 28.75 29.31 1xs8 h GLU 88 CO 0.00 0.88 0.00 -3.47 -0.73 0.00 0.00 179.01 175.69 1xs8 n ASP 89 N -4.36 0.00 -3.59 1.04 2.03 -0.91 -4.73 116.55 106.03 1xs8 n ASP 89 Ca 0.10 0.00 -0.07 0.00 0.52 0.00 0.00 54.79 55.34 1xs8 n ASP 89 Cb 0.06 0.00 -0.01 0.00 -0.72 0.00 0.00 41.12 40.45 1xs8 n ASP 89 CO 0.00 0.00 0.00 -1.59 -1.92 0.00 0.00 177.20 173.69 1xs8 s LYS 90 N 0.00 1.87 0.00 -0.67 -2.85 -1.26 -4.98 119.74 111.85 1xs8 s LYS 90 Ca 0.00 -1.09 0.26 0.00 -1.00 0.00 0.00 55.97 54.14 1xs8 s LYS 90 Cb 0.00 0.60 0.71 0.00 -2.06 0.00 0.00 37.83 37.08 1xs8 s LYS 90 CO 0.00 -0.86 1.55 1.63 0.10 0.00 0.00 175.35 177.77