#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 6.38 -0.21 7.83 0.01 -1.26 -4.99 113.70 121.47 1xs8 s SER 2 Ca 0.00 -0.03 -0.27 0.00 1.31 0.00 0.00 55.95 56.96 1xs8 s SER 2 Cb 0.00 -2.55 -0.00 0.00 0.21 0.00 0.00 66.02 63.68 1xs8 s SER 2 CO 0.00 -1.55 0.95 -0.60 0.41 0.00 0.00 173.24 172.45 1xs8 s ARG 3 N 5.10 4.27 -0.11 12.44 6.06 -1.26 -4.97 118.95 140.48 1xs8 s ARG 3 Ca 0.41 1.20 -0.25 0.00 -2.50 0.00 0.00 55.73 54.59 1xs8 s ARG 3 Cb -0.08 -3.62 -0.03 0.00 0.06 0.00 0.00 34.95 31.29 1xs8 s ARG 3 CO 0.23 -0.51 0.79 0.95 -2.50 0.00 0.00 175.30 174.26 1xs8 s THR 4 N 2.78 4.95 0.38 4.11 -4.23 -1.26 -0.69 115.64 121.68 1xs8 s THR 4 Ca 0.41 1.59 0.04 0.00 -1.18 0.00 0.00 61.69 62.55 1xs8 s THR 4 Cb -0.16 -4.11 -0.03 0.00 1.34 0.00 0.00 72.50 69.54 1xs8 s THR 4 CO 0.09 0.14 0.16 0.27 -0.54 0.00 0.00 174.62 174.74 1xs8 s ILE 5 N 1.44 0.45 -0.39 2.99 -5.25 0.44 -4.91 121.20 115.98 1xs8 s ILE 5 Ca 0.39 -2.00 -0.04 0.00 -0.99 0.00 0.00 60.65 58.01 1xs8 s ILE 5 Cb -0.18 -2.41 0.09 0.00 2.95 0.00 0.00 42.46 42.91 1xs8 s ILE 5 CO 0.17 0.00 0.17 -0.36 -1.79 0.00 0.00 174.94 173.13 1xs8 s PHE 6 N -3.32 3.44 0.15 1.37 0.08 -1.26 0.15 117.98 118.59 1xs8 s PHE 6 Ca 0.29 -2.04 -0.30 0.00 0.12 0.00 0.00 56.93 55.00 1xs8 s PHE 6 Cb 0.03 -2.89 -0.07 0.00 -0.57 0.00 0.00 43.02 39.52 1xs8 s PHE 6 CO 0.17 -0.90 1.05 0.00 -0.10 0.00 0.00 175.22 175.45 1xs8 h THR 8 N 3.89 1.20 0.00 0.00 1.35 -1.29 0.48 112.91 118.53 1xs8 h THR 8 Ca -0.44 -0.44 0.00 0.00 -0.55 0.00 0.00 66.41 64.99 1xs8 h THR 8 Cb 1.21 -0.18 0.00 0.00 -1.73 0.00 0.00 68.15 67.45 1xs8 h THR 8 CO 0.73 0.23 0.00 0.22 -0.25 0.00 0.00 175.52 176.45 1xs8 h TYR 9 N 1.27 0.00 0.00 4.73 3.20 -1.79 -3.27 116.97 121.11 1xs8 h TYR 9 Ca 0.38 0.00 -0.17 0.00 3.14 0.00 0.00 58.73 62.08 1xs8 h TYR 9 Cb -0.06 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 38.18 1xs8 h TYR 9 CO -0.00 0.00 -1.63 1.28 -1.64 0.00 0.00 178.16 176.17 1xs8 n LEU 10 N -2.49 0.34 -1.49 2.82 4.77 -0.91 -5.00 117.00 115.04 1xs8 n LEU 10 Ca 0.04 -0.01 -0.17 0.00 -0.03 0.00 0.00 56.01 55.84 1xs8 n LEU 10 Cb 0.37 0.15 -0.05 0.00 -2.33 0.00 0.00 43.42 41.56 1xs8 n LEU 10 CO 0.27 0.28 -0.18 0.00 -1.33 0.00 0.00 177.39 176.43 1xs8 n GLN 11 N -2.39 -1.22 -4.17 3.23 1.13 0.16 -4.96 117.38 109.16 1xs8 n GLN 11 Ca -0.15 1.00 -0.17 0.00 -1.94 0.00 0.00 57.00 55.74 1xs8 n GLN 11 Cb 0.79 -5.29 -0.06 0.00 0.11 0.00 0.00 30.24 25.79 1xs8 n GLN 11 CO 0.00 0.00 0.00 -0.98 -1.44 0.00 0.00 177.06 174.64 1xs8 s ARG 12 N -3.87 1.86 0.27 -1.09 1.70 -1.26 -4.98 118.95 111.59 1xs8 s ARG 12 Ca 0.00 -1.89 -0.31 0.00 -0.47 0.00 0.00 55.73 53.07 1xs8 s ARG 12 Cb 0.00 0.39 -0.12 0.00 -0.57 0.00 0.00 34.95 34.66 1xs8 s ARG 12 CO 0.00 -0.74 1.65 -0.40 -1.08 0.00 0.00 175.30 174.73 1xs8 n ASP 13 N -1.51 3.94 -4.05 -2.89 5.75 -1.26 -2.83 116.55 113.70 1xs8 n ASP 13 Ca 0.04 1.12 -0.10 0.00 -0.01 0.00 0.00 54.79 55.84 1xs8 n ASP 13 Cb 0.62 -1.59 -0.08 0.00 -1.03 0.00 0.00 41.12 39.04 1xs8 n ASP 13 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1xs8 s ALA 14 N 0.38 0.37 -0.13 2.12 0.00 0.12 -4.90 121.76 119.72 1xs8 s ALA 14 Ca 0.68 -1.17 -0.19 0.00 0.00 0.00 0.00 51.96 51.28 1xs8 s ALA 14 Cb -0.49 1.02 -0.04 0.00 0.00 0.00 0.00 23.12 23.61 1xs8 s ALA 14 CO 0.43 -0.65 0.52 -2.00 0.00 0.00 0.00 175.76 174.07 1xs8 s GLU 15 N -4.03 4.32 0.73 0.00 2.12 -1.26 -0.42 118.70 120.16 1xs8 s GLU 15 Ca 0.24 0.51 -0.15 0.00 0.36 0.00 0.00 54.97 55.93 1xs8 s GLU 15 Cb 0.04 -3.47 0.04 0.00 0.26 0.00 0.00 34.13 31.00 1xs8 s GLU 15 CO 0.05 0.07 1.24 0.20 -0.54 0.00 0.00 175.26 176.27 1xs8 s GLY 16 N 0.78 2.46 1.12 -1.50 0.00 0.13 -3.60 107.32 106.70 1xs8 s GLY 16 Ca 0.27 0.99 -0.14 0.00 0.00 0.00 0.00 44.72 45.84 1xs8 s GLY 16 CO 0.11 1.41 1.06 1.20 0.00 0.00 0.00 173.10 176.88 1xs8 s GLN 17 N -3.81 -0.54 0.00 2.90 -1.52 -1.25 -4.70 119.66 110.74 1xs8 s GLN 17 Ca 0.77 0.51 0.00 0.00 -1.95 0.00 0.00 55.36 54.69 1xs8 s GLN 17 Cb -0.32 -1.62 0.00 0.00 -0.22 0.00 0.00 33.01 30.85 1xs8 s GLN 17 CO 0.45 -3.38 0.05 -0.25 -0.25 0.00 0.00 175.29 171.91 1xs8 n ASP 18 N -4.63 0.00 -1.98 5.90 8.00 -1.26 -5.05 116.55 117.54 1xs8 n ASP 18 Ca 0.05 0.05 -0.03 0.00 0.71 0.00 0.00 54.79 55.57 1xs8 n ASP 18 Cb 0.57 0.00 0.01 0.00 -0.02 0.00 0.00 41.12 41.68 1xs8 n ASP 18 CO 0.00 0.00 0.00 2.22 -0.39 0.00 0.00 177.20 179.03 1xs8 n PHE 19 N -0.12 -1.41 -2.27 1.24 1.16 -1.26 -5.09 117.46 109.71 1xs8 n PHE 19 Ca 0.00 -0.81 -0.39 0.00 -1.87 0.00 0.00 57.45 54.38 1xs8 n PHE 19 Cb 0.00 0.40 -0.03 0.00 -1.61 0.00 0.00 39.48 38.24 1xs8 n PHE 19 CO 0.00 0.00 0.00 -0.65 -1.87 0.00 0.00 176.76 174.24 1xs8 s GLN 20 N -2.04 2.90 0.00 3.97 -1.52 -1.26 -4.76 119.66 116.95 1xs8 s GLN 20 Ca 0.09 0.09 0.19 0.00 -1.95 0.00 0.00 55.36 53.78 1xs8 s GLN 20 Cb -0.02 -4.43 0.35 0.00 -0.22 0.00 0.00 33.01 28.68 1xs8 s GLN 20 CO 0.05 -2.53 1.28 1.47 -0.25 0.00 0.00 175.29 175.30 1xs8 n LEU 21 N 11.32 3.11 0.00 2.90 -0.00 -1.26 -4.83 117.00 128.24 1xs8 n LEU 21 Ca 0.16 -1.52 0.00 0.00 -0.00 0.00 0.00 56.01 54.66 1xs8 n LEU 21 Cb 0.50 -0.21 0.00 0.00 -0.00 0.00 0.00 43.42 43.72 1xs8 n LEU 21 CO 0.70 0.68 0.00 0.00 -0.00 0.00 0.00 177.39 178.77 1xs8 n TYR 22 N 1.17 -0.48 -1.15 1.47 9.36 -1.26 -5.16 117.16 121.11 1xs8 n TYR 22 Ca 0.16 0.00 -0.04 0.00 3.32 0.00 0.00 57.90 61.33 1xs8 n TYR 22 Cb 0.52 0.10 0.03 0.00 -0.63 0.00 0.00 39.34 39.35 1xs8 n TYR 22 CO 0.00 0.00 0.00 -2.30 0.22 0.00 0.00 176.86 174.78 1xs8 n PRO 23 N -2.04 -0.18 0.00 2.98 -0.02 -1.26 -5.08 135.00 129.40 1xs8 n PRO 23 Ca 0.00 -0.30 0.00 0.00 -2.02 0.00 0.00 63.50 61.18 1xs8 n PRO 23 Cb 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 33.50 33.28 1xs8 n PRO 23 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1xs8 n GLY 24 N 3.72 -0.29 0.08 -1.23 0.00 -1.26 -4.79 105.19 101.42 1xs8 n GLY 24 Ca 0.02 0.13 -0.13 0.00 0.00 0.00 0.00 46.02 46.04 1xs8 n GLY 24 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1xs8 h GLU 25 N 0.00 0.12 -0.61 1.61 4.39 -2.00 -2.57 114.58 115.52 1xs8 h GLU 25 Ca 0.00 -0.08 -0.03 0.00 0.34 0.00 0.00 59.36 59.59 1xs8 h GLU 25 Cb 0.00 0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 28.63 1xs8 h GLU 25 CO 0.00 0.67 0.26 -0.07 -1.16 0.00 0.00 179.01 178.71 1xs8 h LEU 26 N -0.41 0.80 0.55 1.33 3.38 -1.98 -2.45 115.31 116.52 1xs8 h LEU 26 Ca 0.00 -0.10 -0.02 0.00 0.09 0.00 0.00 57.88 57.86 1xs8 h LEU 26 Cb 0.67 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.20 1xs8 h LEU 26 CO 0.02 0.70 -0.50 1.23 0.09 0.00 0.00 178.44 179.98 1xs8 h GLY 27 N 0.97 -1.28 1.99 0.83 0.00 -1.84 -1.56 103.07 102.19 1xs8 h GLY 27 Ca 0.21 0.58 -0.09 0.00 0.00 0.00 0.00 47.33 48.04 1xs8 h GLY 27 CO -0.02 -0.39 -0.41 0.07 0.00 0.00 0.00 176.54 175.79 1xs8 h LYS 28 N -1.03 0.01 0.00 4.80 2.10 -1.45 0.15 116.57 121.15 1xs8 h LYS 28 Ca -0.07 -0.00 -0.05 0.00 -2.00 0.00 0.00 60.65 58.53 1xs8 h LYS 28 Cb 0.88 -0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.20 1xs8 h LYS 28 CO -0.03 0.41 -0.23 -0.09 -2.00 0.00 0.00 179.45 177.51 1xs8 h ARG 29 N 0.01 0.00 0.11 0.07 2.43 -1.21 -2.78 114.38 113.00 1xs8 h ARG 29 Ca -0.00 0.00 -0.36 0.00 -0.81 0.00 0.00 59.98 58.80 1xs8 h ARG 29 Cb 0.72 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.25 1xs8 h ARG 29 CO 0.05 0.23 -2.03 -0.89 -1.51 0.00 0.00 179.97 175.83 1xs8 n ILE 30 N -4.01 1.74 -0.12 1.20 5.41 -0.61 -4.32 119.36 118.66 1xs8 n ILE 30 Ca -0.02 -0.66 0.13 0.00 1.00 0.00 0.00 62.75 63.20 1xs8 n ILE 30 Cb 0.30 -1.65 0.50 0.00 -0.71 0.00 0.00 39.64 38.08 1xs8 n ILE 30 CO 0.00 0.00 0.00 1.88 0.00 0.00 0.00 176.55 178.43 1xs8 h TYR 31 N 0.06 0.46 0.00 1.39 0.05 -0.56 0.26 116.97 118.64 1xs8 h TYR 31 Ca -0.43 0.01 0.00 0.00 0.05 0.00 0.00 58.73 58.36 1xs8 h TYR 31 Cb 2.02 -0.15 0.00 0.00 1.01 0.00 0.00 36.73 39.61 1xs8 h TYR 31 CO 0.07 0.20 0.00 0.27 -1.05 0.00 0.00 178.16 177.65 1xs8 n ASN 32 N -4.47 0.30 -0.00 3.88 0.23 -1.07 -3.31 115.26 110.82 1xs8 n ASN 32 Ca 0.12 0.53 0.04 0.00 -0.53 0.00 0.00 54.58 54.74 1xs8 n ASN 32 Cb 0.43 -0.61 -0.05 0.00 -2.08 0.00 0.00 39.78 37.47 1xs8 n ASN 32 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 1xs8 n GLU 33 N -1.78 2.58 -4.55 -3.83 -0.58 -0.01 -4.56 120.64 107.90 1xs8 n GLU 33 Ca 0.06 -0.03 -0.30 0.00 -0.42 0.00 0.00 57.16 56.47 1xs8 n GLU 33 Cb 0.36 -1.02 -0.17 0.00 -0.57 0.00 0.00 31.44 30.05 1xs8 n GLU 33 CO 0.00 0.00 0.00 0.42 -0.48 0.00 0.00 177.13 177.07 1xs8 s ILE 34 N -2.11 1.70 0.64 -3.67 -1.09 0.70 -0.86 121.20 116.52 1xs8 s ILE 34 Ca 0.00 -0.77 -0.11 0.00 -2.23 0.00 0.00 60.65 57.55 1xs8 s ILE 34 Cb 0.06 -1.53 -0.02 0.00 -1.58 0.00 0.00 42.46 39.38 1xs8 s ILE 34 CO 0.34 0.48 1.04 -0.55 -1.23 0.00 0.00 174.94 175.01 1xs8 s SER 35 N 0.91 5.93 0.46 3.58 0.15 -1.26 -3.99 113.70 119.48 1xs8 s SER 35 Ca -0.07 1.26 0.22 0.00 0.70 0.00 0.00 55.95 58.06 1xs8 s SER 35 Cb -0.15 -2.24 1.21 0.00 -1.71 0.00 0.00 66.02 63.14 1xs8 s SER 35 CO -0.01 -1.03 1.89 0.11 1.20 0.00 0.00 173.24 175.40 1xs8 h LYS 36 N -0.40 0.25 0.91 5.44 1.57 -1.84 -0.87 116.57 121.64 1xs8 h LYS 36 Ca -0.45 -0.02 -0.04 0.00 -1.87 0.00 0.00 60.65 58.28 1xs8 h LYS 36 Cb 1.22 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.47 1xs8 h LYS 36 CO 0.63 0.17 -0.48 0.22 -0.57 0.00 0.00 179.45 179.41 1xs8 h ASP 37 N 0.26 -1.16 -0.26 0.86 1.82 -1.92 -1.06 116.42 114.95 1xs8 h ASP 37 Ca 0.41 0.05 -0.06 0.00 -0.39 0.00 0.00 57.03 57.04 1xs8 h ASP 37 Cb 1.22 0.32 -0.02 0.00 0.68 0.00 0.00 39.33 41.53 1xs8 h ASP 37 CO -0.10 -0.78 -0.02 0.00 -1.61 0.00 0.00 179.24 176.72 1xs8 h ALA 38 N -1.32 1.27 -0.52 -0.78 0.00 -1.82 -0.23 119.26 115.87 1xs8 h ALA 38 Ca -0.12 -0.23 0.03 0.00 0.00 0.00 0.00 54.91 54.58 1xs8 h ALA 38 Cb 0.99 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.59 1xs8 h ALA 38 CO 0.18 0.49 0.31 2.35 0.00 0.00 0.00 179.25 182.57 1xs8 h TRP 39 N 0.56 0.57 -0.30 0.00 2.91 -1.10 -1.43 115.95 117.17 1xs8 h TRP 39 Ca 0.11 0.02 -0.11 0.00 1.13 0.00 0.00 58.89 60.04 1xs8 h TRP 39 Cb 0.39 -0.18 -0.01 0.00 -0.51 0.00 0.00 29.16 28.86 1xs8 h TRP 39 CO 0.02 0.32 -0.24 0.00 -1.03 0.00 0.00 178.44 177.51 1xs8 h ALA 40 N 1.23 0.43 -0.06 2.65 0.00 -0.59 -2.71 119.26 120.22 1xs8 h ALA 40 Ca 0.21 -0.38 0.04 0.00 0.00 0.00 0.00 54.91 54.78 1xs8 h ALA 40 Cb 0.03 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 17.67 1xs8 h ALA 40 CO -0.10 0.41 -0.29 1.96 0.00 0.00 0.00 179.25 181.23 1xs8 h GLN 41 N 0.44 -0.39 -0.17 0.00 1.08 -0.72 -2.00 115.11 113.36 1xs8 h GLN 41 Ca 0.05 0.03 -0.04 0.00 -1.45 0.00 0.00 58.65 57.24 1xs8 h GLN 41 Cb 0.80 0.09 -0.01 0.00 -0.05 0.00 0.00 27.48 28.31 1xs8 h GLN 41 CO 0.06 -0.26 -0.05 2.35 -0.95 0.00 0.00 178.83 179.99 1xs8 h TRP 42 N -0.41 0.37 0.00 2.96 -0.00 -1.31 -2.54 115.95 115.02 1xs8 h TRP 42 Ca 0.08 -0.08 -0.01 0.00 -0.00 0.00 0.00 58.89 58.87 1xs8 h TRP 42 Cb 0.52 -0.09 -0.00 0.00 -0.00 0.00 0.00 29.16 29.59 1xs8 h TRP 42 CO -0.35 0.60 -0.07 1.96 -0.00 0.00 0.00 178.44 180.59 1xs8 h GLN 43 N 0.03 0.00 -0.12 2.65 4.20 -1.40 0.16 115.11 120.64 1xs8 h GLN 43 Ca 0.04 0.00 -0.06 0.00 0.06 0.00 0.00 58.65 58.69 1xs8 h GLN 43 Cb 0.49 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.27 1xs8 h GLN 43 CO 0.02 0.07 -0.16 0.45 -0.67 0.00 0.00 178.83 178.53 1xs8 h HIS 44 N 0.00 0.39 -0.30 2.96 3.86 -1.19 -2.39 115.15 118.47 1xs8 h HIS 44 Ca -0.00 -0.13 -0.02 0.00 -1.16 0.00 0.00 60.37 59.06 1xs8 h HIS 44 Cb 0.13 -0.08 -0.01 0.00 1.06 0.00 0.00 27.41 28.51 1xs8 h HIS 44 CO 0.00 0.76 0.10 -0.22 0.86 0.00 0.00 177.93 179.43 1xs8 h LYS 45 N -0.09 0.47 -0.61 2.45 1.63 -0.76 -2.18 116.57 117.49 1xs8 h LYS 45 Ca 0.01 -0.10 -0.08 0.00 -0.85 0.00 0.00 60.65 59.63 1xs8 h LYS 45 Cb 0.71 -0.07 -0.02 0.00 -0.60 0.00 0.00 32.23 32.25 1xs8 h LYS 45 CO 0.04 0.52 0.07 0.37 -3.45 0.00 0.00 179.45 177.00 1xs8 h GLN 46 N 0.34 1.03 -0.76 1.90 5.75 -0.82 0.67 115.11 123.22 1xs8 h GLN 46 Ca 0.10 -0.29 0.07 0.00 -0.15 0.00 0.00 58.65 58.37 1xs8 h GLN 46 Cb 0.24 -0.11 -0.06 0.00 1.07 0.00 0.00 27.48 28.62 1xs8 h GLN 46 CO -0.00 0.98 0.44 1.15 -2.65 0.00 0.00 178.83 178.75 1xs8 h THR 47 N 0.94 0.98 -0.50 2.39 2.02 -1.31 0.25 112.91 117.67 1xs8 h THR 47 Ca 0.18 -0.27 -0.01 0.00 0.77 0.00 0.00 66.41 67.08 1xs8 h THR 47 Cb 0.47 0.12 -0.02 0.00 -1.74 0.00 0.00 68.15 66.97 1xs8 h THR 47 CO 0.02 0.15 0.29 -0.03 0.37 0.00 0.00 175.52 176.31 1xs8 h MET 48 N 0.80 0.70 -0.77 6.66 1.85 -0.79 -2.41 114.93 120.96 1xs8 h MET 48 Ca 0.34 -0.08 -0.01 0.00 -0.61 0.00 0.00 59.70 59.34 1xs8 h MET 48 Cb 0.21 -0.14 -0.04 0.00 0.43 0.00 0.00 31.60 32.06 1xs8 h MET 48 CO -0.19 0.53 0.43 -0.07 -0.40 0.00 0.00 176.91 177.21 1xs8 h LEU 49 N 0.67 0.95 -1.49 3.39 3.38 0.42 -1.81 115.31 120.82 1xs8 h LEU 49 Ca 0.18 -0.09 -0.02 0.00 0.09 0.00 0.00 57.88 58.04 1xs8 h LEU 49 Cb 0.03 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.52 1xs8 h LEU 49 CO -0.03 0.76 0.12 0.40 0.09 0.00 0.00 178.44 179.78 1xs8 h ILE 50 N 1.06 1.14 0.00 1.22 2.04 -0.33 0.41 117.51 123.04 1xs8 h ILE 50 Ca 0.27 -0.43 -0.11 0.00 1.00 0.00 0.00 64.86 65.59 1xs8 h ILE 50 Cb 0.01 0.76 -0.02 0.00 -0.74 0.00 0.00 36.82 36.84 1xs8 h ILE 50 CO -0.05 0.16 -0.50 0.78 0.00 0.00 0.00 178.15 178.55 1xs8 h ASN 51 N 0.46 0.00 0.09 1.72 2.35 -0.85 0.96 115.58 120.31 1xs8 h ASN 51 Ca 0.11 0.00 -0.17 0.00 -0.55 0.00 0.00 56.30 55.69 1xs8 h ASN 51 Cb 0.11 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.49 1xs8 h ASN 51 CO -0.01 0.50 -0.85 -0.33 -1.65 0.00 0.00 177.43 175.09 1xs8 h GLU 52 N 0.00 0.18 0.00 0.81 4.39 -0.62 -3.35 114.58 115.99 1xs8 h GLU 52 Ca -0.01 -0.31 -0.11 0.00 0.34 0.00 0.00 59.36 59.27 1xs8 h GLU 52 Cb 0.91 0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 29.66 1xs8 h GLU 52 CO 0.07 1.15 -0.54 0.87 -1.16 0.00 0.00 179.01 179.39 1xs8 h LYS 53 N -0.56 0.00 -2.61 2.33 1.57 -0.25 -3.47 116.57 113.57 1xs8 h LYS 53 Ca -0.18 0.00 -0.35 0.00 -1.87 0.00 0.00 60.65 58.25 1xs8 h LYS 53 Cb 1.50 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.79 1xs8 h LYS 53 CO 0.05 0.54 -0.46 1.63 -0.57 0.00 0.00 179.45 180.65 1xs8 n LYS 54 N -3.57 -1.62 -2.57 3.15 5.02 0.33 -4.97 118.16 113.93 1xs8 n LYS 54 Ca -0.00 0.85 -0.29 0.00 -2.02 0.00 0.00 58.31 56.84 1xs8 n LYS 54 Cb 0.62 -5.33 -0.01 0.00 -0.02 0.00 0.00 35.03 30.29 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 -5.11 3.62 0.12 -0.35 0.05 -1.24 -5.08 118.68 110.69 1xs8 s LEU 55 Ca 0.02 1.10 0.09 0.00 0.05 0.00 0.00 54.13 55.39 1xs8 s LEU 55 Cb -0.01 -4.04 -0.04 0.00 -2.05 0.00 0.00 46.19 40.05 1xs8 s LEU 55 CO 0.03 -0.57 -0.18 0.54 -0.55 0.00 0.00 176.35 175.62 1xs8 s ASN 56 N -3.79 3.91 -0.06 1.48 2.20 -1.26 -5.02 114.94 112.40 1xs8 s ASN 56 Ca 0.50 -0.56 0.08 0.00 -0.94 0.00 0.00 52.86 51.95 1xs8 s ASN 56 Cb -0.10 -0.56 0.35 0.00 -2.00 0.00 0.00 41.25 38.93 1xs8 s ASN 56 CO 0.42 0.18 1.15 0.23 -2.94 0.00 0.00 177.10 176.13 1xs8 n MET 57 N 0.77 2.37 0.00 3.55 2.81 -1.26 -3.64 117.12 121.73 1xs8 n MET 57 Ca -0.15 -1.35 0.12 0.00 -1.81 0.00 0.00 57.70 54.51 1xs8 n MET 57 Cb 0.53 -1.60 0.25 0.00 -0.71 0.00 0.00 33.22 31.68 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 0.38 1.40 -4.97 0.03 2.81 -1.26 -4.79 117.12 110.72 1xs8 n MET 58 Ca 0.12 -1.00 -0.32 0.00 -1.81 0.00 0.00 57.70 54.68 1xs8 n MET 58 Cb 0.52 -1.48 -0.15 0.00 -0.71 0.00 0.00 33.22 31.40 1xs8 n MET 58 CO 0.00 0.00 0.00 -0.80 1.51 0.00 0.00 175.97 176.68 1xs8 s ASN 59 N -2.29 3.68 0.44 7.83 0.02 -1.24 -5.00 114.94 118.38 1xs8 s ASN 59 Ca 0.26 -0.38 0.13 0.00 -1.02 0.00 0.00 52.86 51.86 1xs8 s ASN 59 Cb 0.19 -1.30 1.04 0.00 0.02 0.00 0.00 41.25 41.20 1xs8 s ASN 59 CO 0.45 0.21 2.02 0.00 0.02 0.00 0.00 177.10 179.80 1xs8 h ALA 60 N 6.35 1.98 0.09 0.60 0.00 -1.91 0.13 119.26 126.48 1xs8 h ALA 60 Ca -0.29 -0.01 0.02 0.00 0.00 0.00 0.00 54.91 54.63 1xs8 h ALA 60 Cb 1.20 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.86 1xs8 h ALA 60 CO 0.52 -0.07 -0.41 0.93 0.00 0.00 0.00 179.25 180.21 1xs8 h GLU 61 N 0.37 -0.60 0.00 0.00 5.08 -1.95 0.80 114.58 118.28 1xs8 h GLU 61 Ca 0.22 0.04 -0.09 0.00 -1.00 0.00 0.00 59.36 58.53 1xs8 h GLU 61 Cb 0.38 0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.76 1xs8 h GLU 61 CO -0.05 -0.40 -0.46 0.45 -1.00 0.00 0.00 179.01 177.55 1xs8 h HIS 62 N -0.63 0.00 -0.30 4.33 3.86 -1.61 -2.66 115.15 118.14 1xs8 h HIS 62 Ca 0.03 0.00 -0.13 0.00 -1.16 0.00 0.00 60.37 59.11 1xs8 h HIS 62 Cb 0.67 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.13 1xs8 h HIS 62 CO -0.38 0.41 -0.31 -0.09 0.86 0.00 0.00 177.93 178.42 1xs8 h ARG 63 N 0.00 0.74 0.00 2.45 9.65 -0.56 -2.72 114.38 123.94 1xs8 h ARG 63 Ca -0.01 -0.40 -0.04 0.00 -1.10 0.00 0.00 59.98 58.44 1xs8 h ARG 63 Cb 1.32 0.02 -0.01 0.00 -1.39 0.00 0.00 29.97 29.91 1xs8 h ARG 63 CO 0.05 1.02 -0.18 1.57 2.80 0.00 0.00 179.97 185.23 1xs8 h LYS 64 N 0.49 0.00 0.25 0.20 2.10 -0.81 -2.64 116.57 116.16 1xs8 h LYS 64 Ca 0.04 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 58.69 1xs8 h LYS 64 Cb 0.89 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.21 1xs8 h LYS 64 CO 0.08 0.18 -0.21 -0.07 -2.00 0.00 0.00 179.45 177.43 1xs8 h LEU 65 N 0.00 -0.56 -0.55 7.07 -0.00 -1.26 0.12 115.31 120.13 1xs8 h LEU 65 Ca -0.00 0.05 0.09 0.00 -0.00 0.00 0.00 57.88 58.01 1xs8 h LEU 65 Cb 0.84 0.18 -0.07 0.00 -0.00 0.00 0.00 40.66 41.62 1xs8 h LEU 65 CO 0.02 -0.32 0.16 0.25 -0.00 0.00 0.00 178.44 178.55 1xs8 h LEU 66 N -0.48 0.12 0.14 1.67 5.85 -1.25 -1.45 115.31 119.91 1xs8 h LEU 66 Ca -0.01 0.08 -0.01 0.00 0.84 0.00 0.00 57.88 58.78 1xs8 h LEU 66 Cb 0.43 0.09 0.00 0.00 0.37 0.00 0.00 40.66 41.55 1xs8 h LEU 66 CO -0.03 0.08 -0.07 -0.08 -0.34 0.00 0.00 178.44 178.01 1xs8 h GLU 67 N 0.32 -0.19 0.15 1.25 4.81 -1.29 0.23 114.58 119.87 1xs8 h GLU 67 Ca 0.27 0.01 0.01 0.00 -0.13 0.00 0.00 59.36 59.53 1xs8 h GLU 67 Cb 0.35 0.04 -0.05 0.00 0.63 0.00 0.00 28.75 29.72 1xs8 h GLU 67 CO -0.31 -0.09 -0.47 1.96 -0.73 0.00 0.00 179.01 179.37 1xs8 h GLN 68 N -0.24 -0.70 -0.62 1.92 4.20 -0.60 -1.44 115.11 117.64 1xs8 h GLN 68 Ca -0.02 0.05 -0.04 0.00 0.06 0.00 0.00 58.65 58.69 1xs8 h GLN 68 Cb 0.19 0.16 -0.03 0.00 0.30 0.00 0.00 27.48 28.10 1xs8 h GLN 68 CO 0.03 -0.47 0.22 0.93 -0.67 0.00 0.00 178.83 178.87 1xs8 h GLU 69 N -0.73 0.95 -0.01 1.46 5.08 -1.23 -0.98 114.58 119.12 1xs8 h GLU 69 Ca 0.00 -0.19 -0.00 0.00 -1.00 0.00 0.00 59.36 58.17 1xs8 h GLU 69 Cb 0.73 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 29.84 1xs8 h GLU 69 CO -0.25 0.83 0.01 1.98 -1.00 0.00 0.00 179.01 180.57 1xs8 h MET 70 N 0.88 0.02 -0.63 2.33 4.05 -0.78 -0.25 114.93 120.55 1xs8 h MET 70 Ca 0.20 -0.00 -0.09 0.00 -0.28 0.00 0.00 59.70 59.53 1xs8 h MET 70 Cb 0.26 -0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.03 1xs8 h MET 70 CO -0.01 0.13 0.02 0.28 0.23 0.00 0.00 176.91 177.56 1xs8 h VAL 71 N -0.09 1.27 -0.34 -5.77 2.07 -1.18 -1.12 116.25 111.08 1xs8 h VAL 71 Ca 0.01 -1.13 -0.10 0.00 0.82 0.00 0.00 66.70 66.29 1xs8 h VAL 71 Cb 0.12 0.75 -0.02 0.00 -1.52 0.00 0.00 31.29 30.62 1xs8 h VAL 71 CO -0.00 0.42 -0.20 -1.28 0.02 0.00 0.00 177.57 176.53 1xs8 h SER 72 N 1.00 0.64 0.08 0.57 0.87 -0.96 0.20 113.55 115.95 1xs8 h SER 72 Ca 0.18 -0.21 -0.12 0.00 -1.23 0.00 0.00 61.79 60.41 1xs8 h SER 72 Cb 0.54 -0.18 0.01 0.00 -0.44 0.00 0.00 62.40 62.33 1xs8 h SER 72 CO 0.03 0.84 -0.56 0.15 -0.53 0.00 0.00 176.83 176.76 1xs8 h PHE 73 N 0.57 0.30 0.00 2.24 3.57 -0.92 -2.92 116.94 119.78 1xs8 h PHE 73 Ca 0.09 -0.22 -0.06 0.00 3.53 0.00 0.00 57.97 61.31 1xs8 h PHE 73 Cb 0.65 -0.01 -0.01 0.00 2.79 0.00 0.00 35.95 39.37 1xs8 h PHE 73 CO 0.03 1.22 -0.37 -0.07 -2.23 0.00 0.00 178.31 176.88 1xs8 h LEU 74 N -0.64 0.00 0.00 0.59 3.38 -1.23 -3.39 115.31 114.02 1xs8 h LEU 74 Ca -0.11 -0.61 -0.21 0.00 0.09 0.00 0.00 57.88 57.04 1xs8 h LEU 74 Cb 1.39 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 42.10 1xs8 h LEU 74 CO 0.07 1.02 -1.36 0.15 0.09 0.00 0.00 178.44 178.41 1xs8 h PHE 75 N -1.00 0.00 0.00 1.13 3.57 -1.11 -3.41 116.94 116.12 1xs8 h PHE 75 Ca -0.09 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.41 1xs8 h PHE 75 Cb 0.87 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.61 1xs8 h PHE 75 CO 0.14 0.77 0.00 0.39 -2.23 0.00 0.00 178.31 177.38 1xs8 n GLU 76 N -3.04 0.00 -1.66 1.11 1.02 0.48 -4.75 120.64 113.80 1xs8 n GLU 76 Ca -0.10 0.00 -0.42 0.00 -0.02 0.00 0.00 57.16 56.62 1xs8 n GLU 76 Cb 0.92 0.00 -0.01 0.00 -0.02 0.00 0.00 31.44 32.33 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 0.00 4.11 3.97 0.62 0.00 -1.26 -4.70 105.19 107.93 1xs8 n GLY 77 Ca 0.00 -1.54 -0.22 0.00 0.00 0.00 0.00 46.02 44.26 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 3.49 2.48 0.00 1.61 0.00 -1.26 -5.02 119.74 121.03 1xs8 s LYS 78 Ca 0.49 -0.75 0.07 0.00 0.00 0.00 0.00 55.97 55.78 1xs8 s LYS 78 Cb 0.14 -2.45 -0.02 0.00 0.00 0.00 0.00 37.83 35.50 1xs8 s LYS 78 CO -0.06 -0.79 0.47 -3.47 0.00 0.00 0.00 175.35 171.50 1xs8 n ASP 79 N -2.41 0.86 -4.79 0.03 2.03 -1.26 -4.99 116.55 106.01 1xs8 n ASP 79 Ca 0.08 -0.93 -0.37 0.00 0.52 0.00 0.00 54.79 54.10 1xs8 n ASP 79 Cb 0.60 0.58 -0.07 0.00 -0.72 0.00 0.00 41.12 41.51 1xs8 n ASP 79 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1xs8 s VAL 80 N -1.19 5.34 0.18 5.18 1.01 -1.26 -5.05 120.40 124.61 1xs8 s VAL 80 Ca 0.05 0.42 -0.32 0.00 0.00 0.00 0.00 61.98 62.13 1xs8 s VAL 80 Cb 0.05 -3.54 -0.11 0.00 0.00 0.00 0.00 36.38 32.78 1xs8 s VAL 80 CO 0.19 0.50 1.72 -1.00 0.00 0.00 0.00 175.10 176.52 1xs8 s HIS 81 N -0.27 2.75 -1.06 5.22 3.76 -1.26 -4.93 115.29 119.50 1xs8 s HIS 81 Ca 0.16 0.30 -0.18 0.00 -0.15 0.00 0.00 55.06 55.19 1xs8 s HIS 81 Cb -0.13 -4.11 0.12 0.00 1.11 0.00 0.00 32.58 29.57 1xs8 s HIS 81 CO 0.04 -4.30 1.32 0.42 -0.85 0.00 0.00 174.74 171.37 1xs8 s ILE 82 N 1.55 4.62 0.00 0.60 -1.09 -1.26 -4.51 121.20 121.11 1xs8 s ILE 82 Ca 0.75 -1.76 0.00 0.00 -2.23 0.00 0.00 60.65 57.41 1xs8 s ILE 82 Cb -0.48 -4.90 0.00 0.00 -1.58 0.00 0.00 42.46 35.50 1xs8 s ILE 82 CO 0.33 -1.66 0.73 -0.62 -1.23 0.00 0.00 174.94 172.49 1xs8 n GLU 83 N 6.87 1.12 0.00 2.79 1.02 -1.26 -5.05 120.64 126.13 1xs8 n GLU 83 Ca 0.31 -0.99 0.00 0.00 -0.02 0.00 0.00 57.16 56.47 1xs8 n GLU 83 Cb 0.47 -0.95 0.00 0.00 -0.02 0.00 0.00 31.44 30.94 1xs8 n GLU 83 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1xs8 n GLY 84 N -0.25 1.80 3.78 0.62 0.00 -1.26 -4.74 105.19 105.14 1xs8 n GLY 84 Ca 0.00 0.18 -0.34 0.00 0.00 0.00 0.00 46.02 45.86 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 3.32 -0.33 1.61 2.02 -1.26 -4.66 117.35 118.05 1xs8 s TYR 85 Ca 0.00 0.26 -0.09 0.00 -0.37 0.00 0.00 57.07 56.88 1xs8 s TYR 85 Cb 0.00 -1.78 0.02 0.00 -0.40 0.00 0.00 41.96 39.79 1xs8 s TYR 85 CO 0.00 0.57 0.14 0.99 -1.57 0.00 0.00 175.55 175.68 1xs8 s THR 86 N -1.12 4.25 -1.46 -0.71 2.01 -1.26 -4.94 115.64 112.40 1xs8 s THR 86 Ca 0.20 -0.77 0.29 0.00 0.31 0.00 0.00 61.69 61.72 1xs8 s THR 86 Cb -0.12 -3.28 0.53 0.00 0.01 0.00 0.00 72.50 69.64 1xs8 s THR 86 CO 0.10 -0.07 2.02 -0.81 -0.69 0.00 0.00 174.62 175.17 1xs8 n PRO 87 N 4.92 0.44 -3.60 4.92 -0.04 -1.26 -4.76 135.00 135.62 1xs8 n PRO 87 Ca -0.13 0.01 -0.37 0.00 -0.04 0.00 0.00 63.50 62.97 1xs8 n PRO 87 Cb 0.47 -1.50 -0.06 0.00 -0.04 0.00 0.00 33.50 32.37 1xs8 n PRO 87 CO 0.00 0.00 0.00 -2.00 -0.04 0.00 0.00 175.50 173.46 1xs8 s GLU 88 N -2.54 3.87 0.07 0.54 2.12 -1.26 -5.01 118.70 116.49 1xs8 s GLU 88 Ca 0.29 0.21 -0.19 0.00 0.36 0.00 0.00 54.97 55.64 1xs8 s GLU 88 Cb 0.20 -3.26 -0.11 0.00 0.26 0.00 0.00 34.13 31.22 1xs8 s GLU 88 CO 0.44 0.61 1.45 0.38 -0.54 0.00 0.00 175.26 177.59 1xs8 h ASP 89 N 5.22 0.42 -3.34 -1.70 2.03 -2.06 -3.40 116.42 113.59 1xs8 h ASP 89 Ca -0.50 -0.38 -0.59 0.00 -0.73 0.00 0.00 57.03 54.83 1xs8 h ASP 89 Cb 1.21 -0.12 -0.08 0.00 -0.83 0.00 0.00 39.33 39.51 1xs8 h ASP 89 CO 0.64 0.71 0.60 -0.75 -1.03 0.00 0.00 179.24 179.40 1xs8 s LYS 90 N -4.69 4.04 0.00 4.15 2.36 -1.26 -5.19 119.74 119.15 1xs8 s LYS 90 Ca -0.14 0.86 0.06 0.00 -2.55 0.00 0.00 55.97 54.20 1xs8 s LYS 90 Cb 0.07 -3.72 0.04 0.00 -1.05 0.00 0.00 37.83 33.17 1xs8 s LYS 90 CO 0.75 -0.74 0.68 1.63 1.55 0.00 0.00 175.35 179.22