#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xs8 h SER 2 N 0.00 0.00 -2.46 7.83 0.02 -1.97 -3.46 113.55 113.51 1xs8 h SER 2 Ca 0.00 0.00 -0.40 0.00 -0.84 0.00 0.00 61.79 60.55 1xs8 h SER 2 Cb 0.00 0.00 -0.36 0.00 0.14 0.00 0.00 62.40 62.18 1xs8 h SER 2 CO 0.00 0.56 -0.69 -0.60 -1.14 0.00 0.00 176.83 174.97 1xs8 s ARG 3 N -1.79 0.25 -0.32 3.45 3.52 -1.26 -4.99 118.95 117.81 1xs8 s ARG 3 Ca -0.06 -0.21 -0.29 0.00 -0.13 0.00 0.00 55.73 55.04 1xs8 s ARG 3 Cb 0.01 -0.96 -0.01 0.00 -1.56 0.00 0.00 34.95 32.43 1xs8 s ARG 3 CO 0.09 -0.95 1.54 0.95 -0.81 0.00 0.00 175.30 176.12 1xs8 s THR 4 N 2.26 3.78 0.26 4.11 -4.23 -1.26 -0.79 115.64 119.77 1xs8 s THR 4 Ca 0.09 0.84 0.01 0.00 -1.18 0.00 0.00 61.69 61.45 1xs8 s THR 4 Cb -0.15 -3.93 -0.05 0.00 1.34 0.00 0.00 72.50 69.71 1xs8 s THR 4 CO -0.30 -0.50 0.10 0.27 -0.54 0.00 0.00 174.62 173.65 1xs8 s ILE 5 N 5.52 0.54 -0.47 2.99 -5.25 -0.64 -4.95 121.20 118.94 1xs8 s ILE 5 Ca 0.68 -2.00 -0.14 0.00 -0.99 0.00 0.00 60.65 58.20 1xs8 s ILE 5 Cb -0.19 -2.64 0.08 0.00 2.95 0.00 0.00 42.46 42.66 1xs8 s ILE 5 CO 0.30 0.00 0.38 -0.36 -1.79 0.00 0.00 174.94 173.47 1xs8 s PHE 6 N -3.76 3.27 0.54 1.37 0.08 -1.26 -0.26 117.98 117.96 1xs8 s PHE 6 Ca 0.38 -1.15 -0.22 0.00 0.12 0.00 0.00 56.93 56.05 1xs8 s PHE 6 Cb 0.08 -3.22 -0.05 0.00 -0.57 0.00 0.00 43.02 39.25 1xs8 s PHE 6 CO 0.14 -0.85 1.38 0.00 -0.10 0.00 0.00 175.22 175.79 1xs8 h THR 8 N 1.55 1.28 0.11 0.00 1.35 -1.25 0.16 112.91 116.11 1xs8 h THR 8 Ca -0.51 -1.88 -0.26 0.00 -0.55 0.00 0.00 66.41 63.21 1xs8 h THR 8 Cb 1.30 1.87 -0.00 0.00 -1.73 0.00 0.00 68.15 69.59 1xs8 h THR 8 CO 0.58 0.60 -1.31 0.22 -0.25 0.00 0.00 175.52 175.36 1xs8 h TYR 9 N 0.57 0.44 0.15 4.73 3.20 -1.78 -3.37 116.97 120.91 1xs8 h TYR 9 Ca -0.03 -0.32 -0.29 0.00 3.14 0.00 0.00 58.73 61.23 1xs8 h TYR 9 Cb 1.32 -0.02 0.01 0.00 1.54 0.00 0.00 36.73 39.58 1xs8 h TYR 9 CO 0.08 1.51 -1.30 -0.07 -1.64 0.00 0.00 178.16 176.75 1xs8 h LEU 10 N -0.34 0.50 -1.37 2.82 3.38 -1.90 -3.48 115.31 114.92 1xs8 h LEU 10 Ca -0.28 -0.54 -0.46 0.00 0.09 0.00 0.00 57.88 56.69 1xs8 h LEU 10 Cb 1.72 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 42.30 1xs8 h LEU 10 CO 0.06 1.42 -0.80 0.00 0.09 0.00 0.00 178.44 179.22 1xs8 n GLN 11 N -3.56 -5.01 -4.40 1.13 6.02 0.55 -4.96 117.38 107.15 1xs8 n GLN 11 Ca -0.10 0.58 -0.21 0.00 -0.01 0.00 0.00 57.00 57.26 1xs8 n GLN 11 Cb 1.04 -5.27 -0.09 0.00 1.02 0.00 0.00 30.24 26.94 1xs8 n GLN 11 CO 0.00 0.00 0.00 -0.98 -1.01 0.00 0.00 177.06 175.07 1xs8 s ARG 12 N -6.39 1.69 -0.34 -1.09 1.70 -1.26 -4.88 118.95 108.38 1xs8 s ARG 12 Ca 0.36 -1.98 -0.28 0.00 -0.47 0.00 0.00 55.73 53.36 1xs8 s ARG 12 Cb -0.18 -0.35 -0.01 0.00 -0.57 0.00 0.00 34.95 33.83 1xs8 s ARG 12 CO 0.83 -0.42 1.74 0.34 -1.08 0.00 0.00 175.30 176.71 1xs8 s ASP 13 N -3.45 5.97 0.43 -2.89 -1.08 -1.26 -2.57 116.67 111.82 1xs8 s ASP 13 Ca 0.33 1.23 0.04 0.00 -0.52 0.00 0.00 52.55 53.62 1xs8 s ASP 13 Cb 0.05 -2.53 -0.02 0.00 -1.46 0.00 0.00 42.92 38.96 1xs8 s ASP 13 CO 0.16 -1.66 0.13 0.00 0.52 0.00 0.00 175.17 174.32 1xs8 s ALA 14 N 6.64 3.14 -0.18 3.66 0.00 0.64 -4.95 121.76 130.71 1xs8 s ALA 14 Ca 0.77 -1.04 -0.08 0.00 0.00 0.00 0.00 51.96 51.61 1xs8 s ALA 14 Cb -0.21 0.70 -0.04 0.00 0.00 0.00 0.00 23.12 23.56 1xs8 s ALA 14 CO 0.33 -0.31 0.10 -2.00 0.00 0.00 0.00 175.76 173.88 1xs8 s GLU 15 N -3.68 3.94 0.08 0.00 2.56 -1.26 -1.62 118.70 118.72 1xs8 s GLU 15 Ca 0.20 -0.26 -0.31 0.00 0.00 0.00 0.00 54.97 54.59 1xs8 s GLU 15 Cb 0.01 -3.28 -0.11 0.00 2.00 0.00 0.00 34.13 32.76 1xs8 s GLU 15 CO 0.14 0.38 1.86 0.41 -0.56 0.00 0.00 175.26 177.49 1xs8 n GLY 16 N 3.23 1.67 0.44 -1.50 0.00 0.03 -3.90 105.19 105.16 1xs8 n GLY 16 Ca -0.17 0.76 -0.14 0.00 0.00 0.00 0.00 46.02 46.47 1xs8 n GLY 16 CO 0.00 0.00 0.00 -1.61 0.00 0.00 0.00 173.32 171.71 1xs8 h GLN 17 N 9.00 -0.52 0.00 1.61 4.15 -0.74 -3.43 115.11 125.17 1xs8 h GLN 17 Ca -0.47 0.04 0.00 0.00 0.77 0.00 0.00 58.65 58.98 1xs8 h GLN 17 Cb 1.23 0.12 0.00 0.00 0.21 0.00 0.00 27.48 29.04 1xs8 h GLN 17 CO 0.94 -0.35 0.00 -3.47 -1.93 0.00 0.00 178.83 174.02 1xs8 n ASP 18 N -5.26 0.00 -0.65 -0.69 -0.08 -1.26 -4.85 116.55 103.76 1xs8 n ASP 18 Ca -0.06 -0.34 0.00 0.00 -1.51 0.00 0.00 54.79 52.89 1xs8 n ASP 18 Cb 0.36 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.82 1xs8 n ASP 18 CO 0.00 0.00 0.00 0.49 0.12 0.00 0.00 177.20 177.81 1xs8 n PHE 19 N 0.00 -0.09 -2.40 -0.67 3.72 -1.26 -4.70 117.46 112.06 1xs8 n PHE 19 Ca 0.00 0.00 -0.37 0.00 -0.05 0.00 0.00 57.45 57.03 1xs8 n PHE 19 Cb 0.00 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.51 1xs8 n PHE 19 CO 0.00 0.00 0.00 -0.65 -0.05 0.00 0.00 176.76 176.06 1xs8 s GLN 20 N 0.14 3.20 -0.14 -1.08 -1.52 -1.26 -4.68 119.66 114.32 1xs8 s GLN 20 Ca 0.00 -0.63 0.09 0.00 -1.95 0.00 0.00 55.36 52.88 1xs8 s GLN 20 Cb 0.00 -5.00 -0.15 0.00 -0.22 0.00 0.00 33.01 27.64 1xs8 s GLN 20 CO 0.00 -2.52 0.00 1.47 -0.25 0.00 0.00 175.29 174.00 1xs8 n LEU 21 N 10.48 0.68 0.00 2.90 -0.00 -1.26 -4.97 117.00 124.83 1xs8 n LEU 21 Ca 0.28 -0.02 0.00 0.00 -0.00 0.00 0.00 56.01 56.27 1xs8 n LEU 21 Cb 0.50 0.12 0.00 0.00 -0.00 0.00 0.00 43.42 44.03 1xs8 n LEU 21 CO 0.66 0.43 0.00 -1.22 -0.00 0.00 0.00 177.39 177.26 1xs8 n TYR 22 N -2.60 -0.72 -1.33 1.47 4.01 -1.26 -5.14 117.16 111.58 1xs8 n TYR 22 Ca -0.23 0.00 -0.29 0.00 -0.16 0.00 0.00 57.90 57.21 1xs8 n TYR 22 Cb 0.90 0.44 0.19 0.00 -0.31 0.00 0.00 39.34 40.57 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 -1.88 0.00 0.00 -0.72 0.02 -1.26 -5.09 135.00 126.07 1xs8 s PRO 23 Ca 0.00 0.11 0.00 0.00 0.02 0.00 0.00 61.00 61.13 1xs8 s PRO 23 Cb 0.00 -1.72 0.00 0.00 0.02 0.00 0.00 34.50 32.80 1xs8 s PRO 23 CO 0.00 -2.93 0.00 0.41 -0.33 0.00 0.00 177.00 174.15 1xs8 n GLY 24 N -1.69 1.40 0.31 0.52 0.00 -1.26 -4.72 105.19 99.75 1xs8 n GLY 24 Ca 0.10 -1.66 0.04 0.00 0.00 0.00 0.00 46.02 44.50 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 0.75 0.00 1.61 4.81 -2.01 0.11 114.58 119.85 1xs8 h GLU 25 Ca 0.00 -0.05 -0.00 0.00 -0.13 0.00 0.00 59.36 59.18 1xs8 h GLU 25 Cb 0.00 -0.17 -0.00 0.00 0.63 0.00 0.00 28.75 29.21 1xs8 h GLU 25 CO 0.00 0.50 -0.01 -0.07 -0.73 0.00 0.00 179.01 178.70 1xs8 h LEU 26 N 0.77 0.00 0.93 1.64 3.38 -1.97 -0.75 115.31 119.32 1xs8 h LEU 26 Ca 0.41 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.34 1xs8 h LEU 26 Cb 0.42 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.18 1xs8 h LEU 26 CO -0.27 0.01 -0.47 1.23 0.09 0.00 0.00 178.44 179.02 1xs8 h GLY 27 N 0.04 -1.36 2.00 0.83 0.00 -1.06 -1.72 103.07 101.80 1xs8 h GLY 27 Ca -0.00 0.52 -0.07 0.00 0.00 0.00 0.00 47.33 47.78 1xs8 h GLY 27 CO 0.00 -0.49 -0.34 0.07 0.00 0.00 0.00 176.54 175.79 1xs8 h LYS 28 N -1.28 0.00 0.00 4.80 2.10 -1.52 0.18 116.57 120.85 1xs8 h LYS 28 Ca -0.13 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.50 1xs8 h LYS 28 Cb 0.99 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 32.32 1xs8 h LYS 28 CO 0.19 0.34 -0.11 -0.09 -2.00 0.00 0.00 179.45 177.78 1xs8 h ARG 29 N 0.00 0.00 0.01 0.07 2.43 -1.08 -1.96 114.38 113.85 1xs8 h ARG 29 Ca -0.00 0.00 -0.39 0.00 -0.81 0.00 0.00 59.98 58.77 1xs8 h ARG 29 Cb 0.97 0.00 -0.06 0.00 -0.42 0.00 0.00 29.97 30.46 1xs8 h ARG 29 CO 0.04 0.11 -2.21 -0.89 -1.51 0.00 0.00 179.97 175.52 1xs8 n ILE 30 N -3.43 1.54 0.28 1.20 5.41 -0.65 -4.53 119.36 119.18 1xs8 n ILE 30 Ca -0.01 -0.36 0.11 0.00 1.00 0.00 0.00 62.75 63.49 1xs8 n ILE 30 Cb 0.27 -1.83 0.50 0.00 -0.71 0.00 0.00 39.64 37.87 1xs8 n ILE 30 CO 0.00 0.00 0.00 -1.22 0.00 0.00 0.00 176.55 175.33 1xs8 n TYR 31 N -4.07 0.70 0.17 1.39 4.01 0.58 -0.96 117.16 118.97 1xs8 n TYR 31 Ca -0.46 0.31 0.10 0.00 -0.16 0.00 0.00 57.90 57.69 1xs8 n TYR 31 Cb 0.87 -1.00 0.10 0.00 -0.31 0.00 0.00 39.34 38.99 1xs8 n TYR 31 CO 0.00 0.00 0.00 -2.95 -0.46 0.00 0.00 176.86 173.45 1xs8 h ASN 32 N 0.00 0.00 0.00 7.72 -1.07 -1.59 -2.31 115.58 118.33 1xs8 h ASN 32 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.37 1xs8 h ASN 32 Cb 0.19 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.44 1xs8 h ASN 32 CO 0.00 0.10 -0.19 -0.62 0.07 0.00 0.00 177.43 176.79 1xs8 n GLU 33 N -3.01 0.78 -4.78 4.14 1.02 -0.65 -4.80 120.64 113.35 1xs8 n GLU 33 Ca 0.02 -1.38 -0.26 0.00 -0.02 0.00 0.00 57.16 55.52 1xs8 n GLU 33 Cb 0.58 -0.83 -0.17 0.00 -0.02 0.00 0.00 31.44 31.00 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 -0.90 1.39 0.48 -3.67 -1.09 -0.13 -0.86 121.20 116.43 1xs8 s ILE 34 Ca 0.08 -0.65 -0.02 0.00 -2.23 0.00 0.00 60.65 57.83 1xs8 s ILE 34 Cb 0.07 -1.24 -0.01 0.00 -1.58 0.00 0.00 42.46 39.71 1xs8 s ILE 34 CO 0.01 0.41 0.74 -0.55 -1.23 0.00 0.00 174.94 174.32 1xs8 s SER 35 N 0.45 5.91 0.39 3.58 0.15 -1.25 -1.75 113.70 121.18 1xs8 s SER 35 Ca -0.13 0.54 0.16 0.00 0.70 0.00 0.00 55.95 57.22 1xs8 s SER 35 Cb -0.15 -1.78 1.03 0.00 -1.71 0.00 0.00 66.02 63.41 1xs8 s SER 35 CO 0.04 -0.72 1.82 0.11 1.20 0.00 0.00 173.24 175.69 1xs8 h LYS 36 N 0.26 0.46 0.47 5.44 1.79 -1.89 -1.39 116.57 121.71 1xs8 h LYS 36 Ca -0.47 -0.03 -0.02 0.00 -2.18 0.00 0.00 60.65 57.96 1xs8 h LYS 36 Cb 1.24 -0.10 -0.01 0.00 -1.58 0.00 0.00 32.23 31.78 1xs8 h LYS 36 CO 0.59 0.30 -0.36 -0.44 -1.08 0.00 0.00 179.45 178.47 1xs8 h ASP 37 N 0.47 -0.95 -0.47 0.86 3.32 -1.94 0.65 116.42 118.36 1xs8 h ASP 37 Ca 0.52 0.06 -0.02 0.00 0.02 0.00 0.00 57.03 57.61 1xs8 h ASP 37 Cb 1.22 0.30 -0.03 0.00 0.22 0.00 0.00 39.33 41.04 1xs8 h ASP 37 CO -0.24 -0.51 0.22 0.00 -1.72 0.00 0.00 179.24 176.98 1xs8 h ALA 38 N -1.27 1.41 -0.54 3.45 0.00 -1.85 -0.20 119.26 120.27 1xs8 h ALA 38 Ca -0.06 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.70 1xs8 h ALA 38 Cb 0.66 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.22 1xs8 h ALA 38 CO 0.02 0.45 0.25 2.35 0.00 0.00 0.00 179.25 182.31 1xs8 h TRP 39 N 0.73 0.79 -0.46 0.00 2.91 -1.13 -0.64 115.95 118.16 1xs8 h TRP 39 Ca 0.18 -0.04 -0.10 0.00 1.13 0.00 0.00 58.89 60.06 1xs8 h TRP 39 Cb 0.13 -0.24 -0.01 0.00 -0.51 0.00 0.00 29.16 28.52 1xs8 h TRP 39 CO 0.01 0.63 -0.10 0.00 -1.03 0.00 0.00 178.44 177.95 1xs8 h ALA 40 N 1.09 0.63 -0.57 2.65 0.00 -0.07 -1.14 119.26 121.84 1xs8 h ALA 40 Ca 0.18 -0.33 0.04 0.00 0.00 0.00 0.00 54.91 54.81 1xs8 h ALA 40 Cb 0.14 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 17.72 1xs8 h ALA 40 CO -0.02 0.51 0.31 1.96 0.00 0.00 0.00 179.25 182.01 1xs8 h GLN 41 N 0.71 0.59 -0.04 0.00 4.20 -0.85 -0.71 115.11 119.01 1xs8 h GLN 41 Ca 0.12 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.78 1xs8 h GLN 41 Cb 0.64 -0.13 -0.00 0.00 0.30 0.00 0.00 27.48 28.29 1xs8 h GLN 41 CO 0.04 0.39 -0.02 2.35 -0.67 0.00 0.00 178.83 180.92 1xs8 h TRP 42 N 0.60 0.09 -0.55 2.96 -0.00 -0.91 -2.06 115.95 116.09 1xs8 h TRP 42 Ca 0.25 -0.02 -0.00 0.00 -0.00 0.00 0.00 58.89 59.11 1xs8 h TRP 42 Cb 0.12 -0.02 -0.03 0.00 -0.00 0.00 0.00 29.16 29.23 1xs8 h TRP 42 CO -0.08 0.50 0.33 1.96 -0.00 0.00 0.00 178.44 181.15 1xs8 h GLN 43 N -0.34 0.74 0.08 2.65 4.20 -1.12 0.76 115.11 122.09 1xs8 h GLN 43 Ca 0.01 -0.06 -0.00 0.00 0.06 0.00 0.00 58.65 58.65 1xs8 h GLN 43 Cb 0.48 -0.16 0.00 0.00 0.30 0.00 0.00 27.48 28.10 1xs8 h GLN 43 CO 0.01 0.52 -0.04 1.25 -0.67 0.00 0.00 178.83 179.89 1xs8 h HIS 44 N 0.75 -0.10 -0.05 2.96 2.76 -0.98 -0.33 115.15 120.16 1xs8 h HIS 44 Ca 0.20 -0.00 -0.00 0.00 -2.20 0.00 0.00 60.37 58.36 1xs8 h HIS 44 Cb -0.03 0.03 -0.00 0.00 1.55 0.00 0.00 27.41 28.96 1xs8 h HIS 44 CO 0.00 -0.02 0.02 -0.22 -1.30 0.00 0.00 177.93 176.41 1xs8 h LYS 45 N -0.16 0.07 -0.15 5.26 3.11 -0.80 -2.51 116.57 121.39 1xs8 h LYS 45 Ca -0.01 -0.01 -0.01 0.00 -2.81 0.00 0.00 60.65 57.80 1xs8 h LYS 45 Cb 0.13 -0.01 -0.01 0.00 -1.00 0.00 0.00 32.23 31.34 1xs8 h LYS 45 CO 0.02 0.22 0.04 0.37 -2.81 0.00 0.00 179.45 177.29 1xs8 h GLN 46 N -0.09 0.24 -0.34 1.90 5.75 -0.82 -2.42 115.11 119.33 1xs8 h GLN 46 Ca 0.02 -0.06 0.01 0.00 -0.15 0.00 0.00 58.65 58.47 1xs8 h GLN 46 Cb 0.18 -0.03 -0.02 0.00 1.07 0.00 0.00 27.48 28.67 1xs8 h GLN 46 CO -0.00 0.38 0.23 1.15 -2.65 0.00 0.00 178.83 177.94 1xs8 h THR 47 N 0.06 1.07 0.03 2.39 2.02 -1.10 -0.94 112.91 116.45 1xs8 h THR 47 Ca 0.05 -0.15 0.00 0.00 0.77 0.00 0.00 66.41 67.08 1xs8 h THR 47 Cb 0.24 0.59 -0.00 0.00 -1.74 0.00 0.00 68.15 67.24 1xs8 h THR 47 CO -0.00 0.08 -0.03 -0.03 0.37 0.00 0.00 175.52 175.91 1xs8 h MET 48 N 0.44 -0.06 -0.53 6.66 1.85 -0.97 -1.49 114.93 120.83 1xs8 h MET 48 Ca 0.13 0.00 -0.08 0.00 -0.61 0.00 0.00 59.70 59.15 1xs8 h MET 48 Cb -0.01 0.01 -0.02 0.00 0.43 0.00 0.00 31.60 32.01 1xs8 h MET 48 CO -0.03 -0.04 0.02 -0.07 -0.40 0.00 0.00 176.91 176.40 1xs8 h LEU 49 N -0.06 0.84 -1.19 3.39 3.38 -0.98 0.94 115.31 121.63 1xs8 h LEU 49 Ca 0.00 -0.20 0.02 0.00 0.09 0.00 0.00 57.88 57.79 1xs8 h LEU 49 Cb 0.06 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 40.54 1xs8 h LEU 49 CO -0.01 0.89 0.55 0.40 0.09 0.00 0.00 178.44 180.36 1xs8 h ILE 50 N 0.81 1.17 0.12 1.22 2.04 -0.98 0.44 117.51 122.33 1xs8 h ILE 50 Ca 0.16 -0.37 -0.28 0.00 1.00 0.00 0.00 64.86 65.37 1xs8 h ILE 50 Cb 0.45 -0.00 -0.00 0.00 -0.74 0.00 0.00 36.82 36.53 1xs8 h ILE 50 CO 0.02 0.20 -1.31 0.78 0.00 0.00 0.00 178.15 177.84 1xs8 h ASN 51 N 1.08 0.38 -0.35 1.72 2.35 -0.60 0.48 115.58 120.64 1xs8 h ASN 51 Ca 0.32 -0.44 -0.05 0.00 -0.55 0.00 0.00 56.30 55.58 1xs8 h ASN 51 Cb -0.04 -0.13 -0.01 0.00 0.05 0.00 0.00 38.32 38.20 1xs8 h ASN 51 CO -0.09 1.35 0.01 -0.33 -1.65 0.00 0.00 177.43 176.72 1xs8 h GLU 52 N 0.07 0.62 0.00 0.81 5.08 -0.48 -3.08 114.58 117.60 1xs8 h GLU 52 Ca -0.16 -0.19 0.00 0.00 -1.00 0.00 0.00 59.36 58.01 1xs8 h GLU 52 Cb 1.97 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 31.16 1xs8 h GLU 52 CO 0.19 0.73 -0.62 0.87 -1.00 0.00 0.00 179.01 179.18 1xs8 h LYS 53 N 0.44 0.00 -5.74 2.33 1.57 -1.02 -3.49 116.57 110.66 1xs8 h LYS 53 Ca 0.10 0.00 -0.25 0.00 -1.87 0.00 0.00 60.65 58.64 1xs8 h LYS 53 Cb 0.44 0.00 0.10 0.00 0.08 0.00 0.00 32.23 32.85 1xs8 h LYS 53 CO 0.02 0.00 -0.65 1.63 -0.57 0.00 0.00 179.45 179.87 1xs8 n LYS 54 N -2.62 -1.64 -4.75 3.15 5.02 0.12 -5.00 118.16 112.44 1xs8 n LYS 54 Ca 0.02 0.93 -0.33 0.00 -2.02 0.00 0.00 58.31 56.91 1xs8 n LYS 54 Cb 0.51 -5.06 -0.13 0.00 -0.02 0.00 0.00 35.03 30.33 1xs8 n LYS 54 CO 0.00 0.00 0.00 -0.48 -0.52 0.00 0.00 177.40 176.40 1xs8 s LEU 55 N -5.24 2.86 -0.19 -0.35 0.05 -0.96 -5.04 118.68 109.80 1xs8 s LEU 55 Ca 0.29 -0.21 -0.14 0.00 0.05 0.00 0.00 54.13 54.12 1xs8 s LEU 55 Cb -0.07 -1.62 -0.04 0.00 -2.05 0.00 0.00 46.19 42.41 1xs8 s LEU 55 CO 0.79 0.26 0.32 0.21 -0.55 0.00 0.00 176.35 177.38 1xs8 s ASN 56 N -0.23 6.40 0.00 1.48 3.04 -1.26 -4.94 114.94 119.42 1xs8 s ASN 56 Ca 0.02 0.47 -0.00 0.00 0.04 0.00 0.00 52.86 53.38 1xs8 s ASN 56 Cb -0.13 -2.19 -0.01 0.00 -1.54 0.00 0.00 41.25 37.38 1xs8 s ASN 56 CO 0.03 0.03 1.65 0.23 -3.04 0.00 0.00 177.10 175.99 1xs8 n MET 57 N 4.01 0.83 0.00 0.43 2.81 -1.26 -3.33 117.12 120.61 1xs8 n MET 57 Ca -0.11 -0.03 0.11 0.00 -1.81 0.00 0.00 57.70 55.86 1xs8 n MET 57 Cb 0.52 -1.14 0.01 0.00 -0.71 0.00 0.00 33.22 31.89 1xs8 n MET 57 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1xs8 n MET 58 N 1.65 0.81 -4.59 0.03 0.00 -1.26 -4.90 117.12 108.86 1xs8 n MET 58 Ca 0.01 -0.66 -0.34 0.00 0.00 0.00 0.00 57.70 56.72 1xs8 n MET 58 Cb 0.41 -1.49 -0.12 0.00 0.00 0.00 0.00 33.22 32.02 1xs8 n MET 58 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 175.97 175.17 1xs8 s ASN 59 N -2.64 4.53 0.42 3.17 -0.87 -1.21 -5.02 114.94 113.32 1xs8 s ASN 59 Ca 0.16 -0.14 0.10 0.00 -1.57 0.00 0.00 52.86 51.41 1xs8 s ASN 59 Cb 0.18 -1.49 0.90 0.00 -0.02 0.00 0.00 41.25 40.81 1xs8 s ASN 59 CO 0.65 0.24 2.01 0.00 -2.57 0.00 0.00 177.10 177.43 1xs8 h ALA 60 N 6.14 1.67 -0.58 0.60 0.00 -1.93 -2.69 119.26 122.46 1xs8 h ALA 60 Ca -0.36 -0.11 0.03 0.00 0.00 0.00 0.00 54.91 54.47 1xs8 h ALA 60 Cb 1.19 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.84 1xs8 h ALA 60 CO 0.57 0.26 0.35 0.93 0.00 0.00 0.00 179.25 181.36 1xs8 h GLU 61 N 0.30 0.66 -0.02 0.00 4.39 -1.98 -1.65 114.58 116.28 1xs8 h GLU 61 Ca 0.07 -0.04 -0.18 0.00 0.34 0.00 0.00 59.36 59.56 1xs8 h GLU 61 Cb 0.15 -0.15 -0.01 0.00 -0.10 0.00 0.00 28.75 28.64 1xs8 h GLU 61 CO -0.00 0.44 -0.78 0.45 -1.16 0.00 0.00 179.01 177.96 1xs8 h HIS 62 N 0.68 0.25 0.26 4.33 3.86 -1.85 -2.58 115.15 120.10 1xs8 h HIS 62 Ca 0.24 -0.12 -0.01 0.00 -1.16 0.00 0.00 60.37 59.31 1xs8 h HIS 62 Cb 0.05 -0.03 0.00 0.00 1.06 0.00 0.00 27.41 28.48 1xs8 h HIS 62 CO -0.06 0.88 -0.13 -0.09 0.86 0.00 0.00 177.93 179.39 1xs8 h ARG 63 N 0.11 -0.34 -0.01 2.45 2.43 -1.16 -0.95 114.38 116.92 1xs8 h ARG 63 Ca -0.03 0.02 -0.12 0.00 -0.81 0.00 0.00 59.98 59.04 1xs8 h ARG 63 Cb 1.36 0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 30.97 1xs8 h ARG 63 CO 0.12 -0.23 -0.58 1.57 -1.51 0.00 0.00 179.97 179.34 1xs8 h LYS 64 N -0.35 0.02 -0.35 0.20 2.10 -1.38 -2.32 116.57 114.49 1xs8 h LYS 64 Ca -0.03 -0.01 -0.01 0.00 -2.00 0.00 0.00 60.65 58.59 1xs8 h LYS 64 Cb 0.27 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.59 1xs8 h LYS 64 CO 0.06 0.59 0.17 1.25 -2.00 0.00 0.00 179.45 179.52 1xs8 h LEU 65 N 0.01 0.46 -0.57 7.07 6.46 -1.16 0.15 115.31 127.74 1xs8 h LEU 65 Ca -0.01 -0.12 -0.01 0.00 -0.12 0.00 0.00 57.88 57.62 1xs8 h LEU 65 Cb 1.03 -0.12 -0.03 0.00 -0.73 0.00 0.00 40.66 40.81 1xs8 h LEU 65 CO 0.08 0.45 0.30 0.25 -0.62 0.00 0.00 178.44 178.90 1xs8 h LEU 66 N 0.43 0.72 -0.70 2.25 6.46 -1.05 -2.29 115.31 121.13 1xs8 h LEU 66 Ca 0.12 -0.11 -0.07 0.00 -0.12 0.00 0.00 57.88 57.71 1xs8 h LEU 66 Cb 0.11 -0.18 -0.03 0.00 -0.73 0.00 0.00 40.66 39.83 1xs8 h LEU 66 CO -0.02 0.62 0.18 -0.08 -0.62 0.00 0.00 178.44 178.52 1xs8 h GLU 67 N 0.77 1.11 -0.21 1.25 4.81 -0.97 0.21 114.58 121.54 1xs8 h GLU 67 Ca 0.20 -0.26 0.04 0.00 -0.13 0.00 0.00 59.36 59.20 1xs8 h GLU 67 Cb 0.07 -0.15 -0.04 0.00 0.63 0.00 0.00 28.75 29.27 1xs8 h GLU 67 CO -0.03 0.98 -0.02 1.96 -0.73 0.00 0.00 179.01 181.18 1xs8 h GLN 68 N 1.05 0.05 -0.47 1.92 4.20 -0.49 -0.94 115.11 120.42 1xs8 h GLN 68 Ca 0.22 -0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.90 1xs8 h GLN 68 Cb 0.36 -0.01 -0.02 0.00 0.30 0.00 0.00 27.48 28.11 1xs8 h GLN 68 CO 0.00 0.03 0.19 0.93 -0.67 0.00 0.00 178.83 179.31 1xs8 h GLU 69 N 0.05 0.70 -0.23 1.46 5.08 -1.02 -2.55 114.58 118.07 1xs8 h GLU 69 Ca 0.10 -0.12 0.02 0.00 -1.00 0.00 0.00 59.36 58.36 1xs8 h GLU 69 Cb 0.14 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.25 1xs8 h GLU 69 CO -0.18 0.62 0.09 1.98 -1.00 0.00 0.00 179.01 180.52 1xs8 h MET 70 N 0.61 0.19 -0.40 2.33 4.05 -0.13 -0.87 114.93 120.71 1xs8 h MET 70 Ca 0.16 -0.01 -0.12 0.00 -0.28 0.00 0.00 59.70 59.44 1xs8 h MET 70 Cb 0.19 -0.04 -0.01 0.00 -0.80 0.00 0.00 31.60 30.93 1xs8 h MET 70 CO -0.01 0.13 -0.24 0.28 0.23 0.00 0.00 176.91 177.30 1xs8 h VAL 71 N 0.20 1.27 0.00 -5.77 2.07 -1.19 0.11 116.25 112.94 1xs8 h VAL 71 Ca 0.10 -1.37 0.00 0.00 0.82 0.00 0.00 66.70 66.25 1xs8 h VAL 71 Cb 0.05 1.21 0.00 0.00 -1.52 0.00 0.00 31.29 31.04 1xs8 h VAL 71 CO -0.09 0.46 0.00 0.77 0.02 0.00 0.00 177.57 178.73 1xs8 h SER 72 N 0.71 0.00 0.00 0.57 4.64 -1.01 -0.86 113.55 117.60 1xs8 h SER 72 Ca 0.09 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 61.24 1xs8 h SER 72 Cb 0.76 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.83 1xs8 h SER 72 CO 0.06 0.00 -1.55 0.33 -0.87 0.00 0.00 176.83 174.80 1xs8 n PHE 73 N -2.89 0.05 0.04 4.77 -0.00 -0.37 -3.41 117.46 115.65 1xs8 n PHE 73 Ca 0.03 0.02 -0.08 0.00 -0.00 0.00 0.00 57.45 57.42 1xs8 n PHE 73 Cb 0.41 -0.70 0.06 0.00 -0.00 0.00 0.00 39.48 39.25 1xs8 n PHE 73 CO 0.00 0.00 0.00 -0.07 -0.00 0.00 0.00 176.76 176.69 1xs8 h LEU 74 N -1.00 0.47 0.02 -2.13 3.38 -1.10 -3.34 115.31 111.62 1xs8 h LEU 74 Ca -0.26 -0.28 -0.40 0.00 0.09 0.00 0.00 57.88 57.03 1xs8 h LEU 74 Cb 1.21 -0.14 -0.06 0.00 0.09 0.00 0.00 40.66 41.76 1xs8 h LEU 74 CO -0.16 0.98 -2.36 0.33 0.09 0.00 0.00 178.44 177.32 1xs8 n PHE 75 N -3.89 0.23 -2.52 1.13 7.35 -0.82 -3.93 117.46 115.00 1xs8 n PHE 75 Ca -0.03 0.06 -0.04 0.00 -0.76 0.00 0.00 57.45 56.68 1xs8 n PHE 75 Cb 0.64 -1.03 -0.03 0.00 0.35 0.00 0.00 39.48 39.41 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 -3.65 -3.99 0.00 -4.13 1.02 -0.39 -4.72 120.64 104.79 1xs8 n GLU 76 Ca -0.46 3.08 0.00 0.00 -0.02 0.00 0.00 57.16 59.76 1xs8 n GLU 76 Cb 0.95 -4.81 0.00 0.00 -0.02 0.00 0.00 31.44 27.56 1xs8 n GLU 76 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1xs8 n GLY 77 N 1.34 -0.07 3.54 0.62 0.00 -1.26 -5.04 105.19 104.31 1xs8 n GLY 77 Ca -0.30 -0.04 -0.26 0.00 0.00 0.00 0.00 46.02 45.42 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 0.00 1.81 0.00 1.61 -2.85 -1.26 -5.05 119.74 114.00 1xs8 s LYS 78 Ca 0.00 -1.93 0.22 0.00 -1.00 0.00 0.00 55.97 53.27 1xs8 s LYS 78 Cb 0.00 -1.71 0.51 0.00 -2.06 0.00 0.00 37.83 34.57 1xs8 s LYS 78 CO 0.00 0.15 1.45 -0.40 0.10 0.00 0.00 175.35 176.65 1xs8 n ASP 79 N -0.78 3.32 -4.59 0.03 5.75 -1.26 -4.88 116.55 114.14 1xs8 n ASP 79 Ca -0.05 -1.97 -0.37 0.00 -0.01 0.00 0.00 54.79 52.39 1xs8 n ASP 79 Cb 0.63 -0.30 -0.11 0.00 -1.03 0.00 0.00 41.12 40.32 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 -1.41 5.10 0.14 2.12 1.01 -1.26 -5.06 120.40 121.05 1xs8 s VAL 80 Ca 0.40 0.10 -0.30 0.00 0.00 0.00 0.00 61.98 62.17 1xs8 s VAL 80 Cb 0.22 -3.40 -0.08 0.00 0.00 0.00 0.00 36.38 33.13 1xs8 s VAL 80 CO 0.31 0.31 1.28 -2.28 0.00 0.00 0.00 175.10 174.71 1xs8 s HIS 81 N 1.45 3.34 -0.16 5.22 2.46 -1.26 -4.98 115.29 121.36 1xs8 s HIS 81 Ca 0.07 1.22 -0.29 0.00 0.47 0.00 0.00 55.06 56.52 1xs8 s HIS 81 Cb -0.15 -3.54 -0.00 0.00 -0.13 0.00 0.00 32.58 28.76 1xs8 s HIS 81 CO 0.07 -1.71 1.02 0.42 -2.47 0.00 0.00 174.74 172.07 1xs8 s ILE 82 N 0.54 4.74 -0.30 0.89 -1.09 -1.26 -4.23 121.20 120.49 1xs8 s ILE 82 Ca 0.58 2.03 -0.08 0.00 -2.23 0.00 0.00 60.65 60.95 1xs8 s ILE 82 Cb -0.34 -4.31 0.01 0.00 -1.58 0.00 0.00 42.46 36.24 1xs8 s ILE 82 CO 0.34 -0.07 0.28 -0.62 -1.23 0.00 0.00 174.94 173.64 1xs8 n GLU 83 N 5.57 -2.25 -2.75 2.79 1.02 -1.26 -4.96 120.64 118.80 1xs8 n GLU 83 Ca 0.10 2.01 -0.43 0.00 -0.02 0.00 0.00 57.16 58.82 1xs8 n GLU 83 Cb 0.48 -4.69 -0.03 0.00 -0.02 0.00 0.00 31.44 27.18 1xs8 n GLU 83 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 1xs8 s GLY 84 N -1.88 1.54 -1.17 0.62 0.00 -1.26 -4.97 107.32 100.20 1xs8 s GLY 84 Ca 0.12 -0.37 -0.20 0.00 0.00 0.00 0.00 44.72 44.27 1xs8 s GLY 84 CO 0.62 2.11 1.61 -0.19 0.00 0.00 0.00 173.10 177.25 1xs8 s TYR 85 N 3.62 2.66 -0.61 1.90 2.02 -1.26 -4.91 117.35 120.76 1xs8 s TYR 85 Ca 0.41 -1.25 -0.12 0.00 -0.37 0.00 0.00 57.07 55.74 1xs8 s TYR 85 Cb -0.11 -4.72 0.16 0.00 -0.40 0.00 0.00 41.96 36.88 1xs8 s TYR 85 CO 0.19 -1.86 0.52 0.95 -1.57 0.00 0.00 175.55 173.78 1xs8 s THR 86 N 4.64 4.81 0.00 -0.71 -4.23 -1.26 -4.96 115.64 113.93 1xs8 s THR 86 Ca 0.51 -2.07 0.00 0.00 -1.18 0.00 0.00 61.69 58.94 1xs8 s THR 86 Cb 0.02 -4.08 0.00 0.00 1.34 0.00 0.00 72.50 69.78 1xs8 s THR 86 CO -0.00 -0.89 0.00 -0.81 -0.54 0.00 0.00 174.62 172.38 1xs8 n PRO 87 N 4.53 0.00 0.08 3.99 -0.05 -1.26 -4.60 135.00 137.69 1xs8 n PRO 87 Ca -0.01 0.24 -0.04 0.00 -0.05 0.00 0.00 63.50 63.64 1xs8 n PRO 87 Cb 0.42 -0.70 -0.07 0.00 -0.05 0.00 0.00 33.50 33.10 1xs8 n PRO 87 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 175.50 176.38 1xs8 h GLU 88 N 0.00 0.00 -6.42 0.54 4.39 -2.04 -3.41 114.58 107.63 1xs8 h GLU 88 Ca 0.00 0.00 -0.58 0.00 0.34 0.00 0.00 59.36 59.12 1xs8 h GLU 88 Cb 0.00 0.00 -0.09 0.00 -0.10 0.00 0.00 28.75 28.56 1xs8 h GLU 88 CO 0.00 0.78 0.77 0.34 -1.16 0.00 0.00 179.01 179.74 1xs8 s ASP 89 N -6.55 6.54 -0.20 1.42 -1.08 -1.26 -5.01 116.67 110.52 1xs8 s ASP 89 Ca 0.02 0.24 -0.18 0.00 -0.52 0.00 0.00 52.55 52.10 1xs8 s ASP 89 Cb 0.09 -2.50 -0.03 0.00 -1.46 0.00 0.00 42.92 39.02 1xs8 s ASP 89 CO 0.79 -1.20 0.52 -0.75 0.52 0.00 0.00 175.17 175.06 1xs8 s LYS 90 N 4.20 4.19 0.00 4.34 2.20 -1.26 -4.67 119.74 128.73 1xs8 s LYS 90 Ca 0.42 0.41 0.00 0.00 -0.36 0.00 0.00 55.97 56.44 1xs8 s LYS 90 Cb -0.09 -3.57 0.00 0.00 -1.51 0.00 0.00 37.83 32.67 1xs8 s LYS 90 CO 0.28 -0.16 0.00 1.17 -0.36 0.00 0.00 175.35 176.29