#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 6.23 -0.22 7.83 0.01 -1.26 -4.95 113.70 121.34 1xs8 s SER 2 Ca 0.00 0.88 -0.04 0.00 1.31 0.00 0.00 55.95 58.10 1xs8 s SER 2 Cb 0.00 -2.54 0.09 0.00 0.21 0.00 0.00 66.02 63.78 1xs8 s SER 2 CO 0.00 -1.51 0.17 -0.60 0.41 0.00 0.00 173.24 171.72 1xs8 s ARG 3 N 5.12 0.17 -0.21 12.44 3.52 -1.26 -5.11 118.95 133.61 1xs8 s ARG 3 Ca 0.64 -0.08 -0.09 0.00 -0.13 0.00 0.00 55.73 56.08 1xs8 s ARG 3 Cb -0.15 -1.32 -0.04 0.00 -1.56 0.00 0.00 34.95 31.88 1xs8 s ARG 3 CO 0.32 -0.78 0.11 0.95 -0.81 0.00 0.00 175.30 175.09 1xs8 s THR 4 N 2.23 5.05 0.53 4.11 -4.23 -1.26 -0.84 115.64 121.23 1xs8 s THR 4 Ca 0.06 0.07 0.01 0.00 -1.18 0.00 0.00 61.69 60.65 1xs8 s THR 4 Cb -0.16 -3.32 0.01 0.00 1.34 0.00 0.00 72.50 70.37 1xs8 s THR 4 CO -0.19 0.40 0.07 0.27 -0.54 0.00 0.00 174.62 174.63 1xs8 s ILE 5 N 0.77 1.09 -0.56 2.99 -5.25 0.69 -4.81 121.20 116.12 1xs8 s ILE 5 Ca 0.06 -1.92 -0.17 0.00 -0.99 0.00 0.00 60.65 57.62 1xs8 s ILE 5 Cb -0.13 -2.01 0.11 0.00 2.95 0.00 0.00 42.46 43.38 1xs8 s ILE 5 CO 0.02 0.00 0.59 -0.36 -1.79 0.00 0.00 174.94 173.40 1xs8 s PHE 6 N -2.89 3.13 0.24 1.37 0.08 -1.26 -0.32 117.98 118.32 1xs8 s PHE 6 Ca 0.05 -1.08 -0.30 0.00 0.12 0.00 0.00 56.93 55.73 1xs8 s PHE 6 Cb -0.00 -3.83 -0.09 0.00 -0.57 0.00 0.00 43.02 38.52 1xs8 s PHE 6 CO 0.03 -1.13 1.03 0.00 -0.10 0.00 0.00 175.22 175.05 1xs8 h THR 8 N 3.28 1.23 0.05 0.00 1.35 -0.99 0.28 112.91 118.11 1xs8 h THR 8 Ca -0.45 -0.76 -0.23 0.00 -0.55 0.00 0.00 66.41 64.42 1xs8 h THR 8 Cb 1.21 1.32 -0.01 0.00 -1.73 0.00 0.00 68.15 68.93 1xs8 h THR 8 CO 0.68 0.24 -1.05 0.22 -0.25 0.00 0.00 175.52 175.36 1xs8 h TYR 9 N 0.15 0.24 0.06 4.73 3.20 -1.81 -3.30 116.97 120.24 1xs8 h TYR 9 Ca 0.06 -0.16 -0.29 0.00 3.14 0.00 0.00 58.73 61.48 1xs8 h TYR 9 Cb 0.33 -0.01 -0.03 0.00 1.54 0.00 0.00 36.73 38.55 1xs8 h TYR 9 CO 0.02 1.09 -1.55 -0.07 -1.64 0.00 0.00 178.16 176.01 1xs8 h LEU 10 N 0.05 0.18 -0.97 2.82 4.07 -1.90 -3.48 115.31 116.08 1xs8 h LEU 10 Ca -0.06 -0.29 -0.41 0.00 0.08 0.00 0.00 57.88 57.20 1xs8 h LEU 10 Cb 1.77 -0.06 0.11 0.00 1.08 0.00 0.00 40.66 43.56 1xs8 h LEU 10 CO 0.16 1.25 -0.71 0.00 -1.08 0.00 0.00 178.44 178.06 1xs8 n GLN 11 N -3.29 -7.39 -3.95 1.13 1.13 0.99 -4.98 117.38 101.02 1xs8 n GLN 11 Ca -0.15 0.79 -0.15 0.00 -1.94 0.00 0.00 57.00 55.54 1xs8 n GLN 11 Cb 1.03 -5.80 -0.04 0.00 0.11 0.00 0.00 30.24 25.53 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 -4.87 0.60 -2.23 -1.09 1.74 -1.25 -4.97 116.66 104.60 1xs8 n ARG 12 Ca -0.02 -2.82 -0.43 0.00 -0.77 0.00 0.00 57.85 53.81 1xs8 n ARG 12 Cb 0.57 2.60 -0.02 0.00 -1.02 0.00 0.00 32.46 34.58 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 -3.12 6.18 0.41 0.55 -4.77 -1.26 -2.67 116.67 111.99 1xs8 s ASP 13 Ca 0.31 0.98 0.05 0.00 -3.30 0.00 0.00 52.55 50.59 1xs8 s ASP 13 Cb -0.00 -2.54 -0.02 0.00 -1.09 0.00 0.00 42.92 39.27 1xs8 s ASP 13 CO 0.22 -1.53 0.18 0.00 0.70 0.00 0.00 175.17 174.73 1xs8 s ALA 14 N 5.94 2.85 0.22 2.11 0.00 0.56 -4.90 121.76 128.54 1xs8 s ALA 14 Ca 0.68 -1.28 -0.30 0.00 0.00 0.00 0.00 51.96 51.05 1xs8 s ALA 14 Cb -0.17 0.91 -0.09 0.00 0.00 0.00 0.00 23.12 23.77 1xs8 s ALA 14 CO 0.33 -0.41 1.21 -1.21 0.00 0.00 0.00 175.76 175.68 1xs8 s GLU 15 N -3.59 4.49 -0.00 0.00 2.02 -1.26 -0.22 118.70 120.12 1xs8 s GLU 15 Ca 0.25 1.93 0.01 0.00 0.02 0.00 0.00 54.97 57.18 1xs8 s GLU 15 Cb 0.01 -3.20 0.03 0.00 0.10 0.00 0.00 34.13 31.07 1xs8 s GLU 15 CO 0.18 -0.07 0.94 0.41 0.02 0.00 0.00 175.26 176.74 1xs8 n GLY 16 N 1.89 -0.45 4.65 -1.39 0.00 -0.02 -3.87 105.19 106.00 1xs8 n GLY 16 Ca 0.03 -0.03 0.08 0.00 0.00 0.00 0.00 46.02 46.09 1xs8 n GLY 16 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1xs8 n GLN 17 N -0.34 -1.15 -3.22 1.61 1.13 -1.26 -4.41 117.38 109.75 1xs8 n GLN 17 Ca 0.01 0.76 -0.20 0.00 -1.94 0.00 0.00 57.00 55.63 1xs8 n GLN 17 Cb 0.07 -1.40 0.00 0.00 0.11 0.00 0.00 30.24 29.02 1xs8 n GLN 17 CO 0.00 0.00 0.00 0.16 -1.44 0.00 0.00 177.06 175.78 1xs8 s ASP 18 N -5.20 5.84 0.23 1.08 -4.77 -1.26 -5.04 116.67 107.55 1xs8 s ASP 18 Ca 0.00 -0.08 0.00 0.00 -3.30 0.00 0.00 52.55 49.17 1xs8 s ASP 18 Cb 0.00 -1.21 0.00 0.00 -1.09 0.00 0.00 42.92 40.62 1xs8 s ASP 18 CO 0.00 -0.60 0.00 0.49 0.70 0.00 0.00 175.17 175.76 1xs8 n PHE 19 N -1.84 -1.44 -1.81 2.11 3.72 -1.26 -4.92 117.46 112.03 1xs8 n PHE 19 Ca 0.02 0.00 -0.39 0.00 -0.05 0.00 0.00 57.45 57.03 1xs8 n PHE 19 Cb 0.58 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 39.09 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 -0.27 2.67 -0.02 -1.08 -1.52 -1.26 -4.75 119.66 113.42 1xs8 s GLN 20 Ca 0.00 1.26 0.15 0.00 -1.95 0.00 0.00 55.36 54.82 1xs8 s GLN 20 Cb 0.00 -4.41 -0.23 0.00 -0.22 0.00 0.00 33.01 28.15 1xs8 s GLN 20 CO 0.00 -2.65 0.37 1.47 -0.25 0.00 0.00 175.29 174.24 1xs8 n LEU 21 N 13.16 0.09 0.15 2.90 -0.00 -1.26 -4.93 117.00 127.11 1xs8 n LEU 21 Ca 0.28 -0.06 0.00 0.00 -0.00 0.00 0.00 56.01 56.22 1xs8 n LEU 21 Cb 0.51 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.93 1xs8 n LEU 21 CO 0.70 0.02 0.00 -1.22 -0.00 0.00 0.00 177.39 176.89 1xs8 n TYR 22 N -1.94 -3.26 -1.81 1.47 4.01 -1.26 -5.16 117.16 109.20 1xs8 n TYR 22 Ca -0.02 0.87 -0.29 0.00 -0.16 0.00 0.00 57.90 58.29 1xs8 n TYR 22 Cb 0.38 2.11 0.15 0.00 -0.31 0.00 0.00 39.34 41.66 1xs8 n TYR 22 CO 0.00 0.00 0.00 -1.25 -0.46 0.00 0.00 176.86 175.15 1xs8 s PRO 23 N -2.00 1.05 0.00 -0.72 0.04 -1.26 -5.10 135.00 127.02 1xs8 s PRO 23 Ca 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 61.00 60.93 1xs8 s PRO 23 Cb 0.00 -1.87 0.00 0.00 0.04 0.00 0.00 34.50 32.67 1xs8 s PRO 23 CO 0.00 -2.18 0.00 0.41 0.04 0.00 0.00 177.00 175.27 1xs8 n GLY 24 N -3.21 1.02 0.36 0.56 0.00 -1.26 -4.75 105.19 97.91 1xs8 n GLY 24 Ca 0.11 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.16 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 1.02 -0.19 1.61 4.11 -2.00 -0.68 114.58 118.46 1xs8 h GLU 25 Ca 0.00 -0.06 -0.10 0.00 0.07 0.00 0.00 59.36 59.27 1xs8 h GLU 25 Cb 0.00 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.01 1xs8 h GLU 25 CO 0.00 0.68 -0.31 1.25 0.07 0.00 0.00 179.01 180.70 1xs8 h LEU 26 N 1.05 0.38 0.14 3.06 5.85 -2.00 -2.49 115.31 121.31 1xs8 h LEU 26 Ca 0.36 -0.14 -0.01 0.00 0.84 0.00 0.00 57.88 58.94 1xs8 h LEU 26 Cb 0.10 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.03 1xs8 h LEU 26 CO -0.12 0.68 -0.07 1.23 -0.34 0.00 0.00 178.44 179.82 1xs8 h GLY 27 N 1.07 -0.19 2.00 3.75 0.00 -1.43 -2.50 103.07 105.76 1xs8 h GLY 27 Ca 0.04 0.07 -0.04 0.00 0.00 0.00 0.00 47.33 47.40 1xs8 h GLY 27 CO 0.05 -0.07 -0.21 0.07 0.00 0.00 0.00 176.54 176.38 1xs8 h LYS 28 N -0.50 0.00 -0.46 4.80 2.10 -1.43 -1.21 116.57 119.88 1xs8 h LYS 28 Ca -0.02 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.62 1xs8 h LYS 28 Cb 0.39 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.70 1xs8 h LYS 28 CO 0.03 0.21 0.23 -0.09 -2.00 0.00 0.00 179.45 177.83 1xs8 h ARG 29 N 0.00 0.65 -0.40 0.07 2.43 -1.33 -2.17 114.38 113.64 1xs8 h ARG 29 Ca -0.00 -0.09 -0.04 0.00 -0.81 0.00 0.00 59.98 59.04 1xs8 h ARG 29 Cb 0.45 -0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 29.86 1xs8 h ARG 29 CO 0.03 0.54 0.08 0.82 -1.51 0.00 0.00 179.97 179.93 1xs8 h ILE 30 N 0.59 1.23 -0.17 1.20 2.04 -0.80 -2.94 117.51 118.67 1xs8 h ILE 30 Ca 0.16 -0.82 -0.09 0.00 1.00 0.00 0.00 64.86 65.10 1xs8 h ILE 30 Cb 0.09 1.00 -0.01 0.00 -0.74 0.00 0.00 36.82 37.16 1xs8 h ILE 30 CO -0.02 0.28 -0.31 1.88 0.00 0.00 0.00 178.15 179.99 1xs8 h TYR 31 N 0.51 0.37 -0.04 1.37 0.05 -1.16 0.26 116.97 118.33 1xs8 h TYR 31 Ca 0.12 -0.08 0.00 0.00 0.05 0.00 0.00 58.73 58.82 1xs8 h TYR 31 Cb 0.34 -0.09 0.00 0.00 1.01 0.00 0.00 36.73 37.99 1xs8 h TYR 31 CO 0.02 0.61 0.00 0.27 -1.05 0.00 0.00 178.16 178.01 1xs8 n ASN 32 N -4.10 1.60 -0.03 3.88 2.04 -0.83 -3.56 115.26 114.26 1xs8 n ASN 32 Ca -0.01 -1.56 -0.00 0.00 -0.44 0.00 0.00 54.58 52.57 1xs8 n ASN 32 Cb 0.42 -0.02 -0.09 0.00 -2.53 0.00 0.00 39.78 37.56 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 0.25 1.36 -4.11 -3.83 -0.58 -0.84 -4.52 120.64 108.37 1xs8 n GLU 33 Ca 0.18 -0.05 -0.33 0.00 -0.42 0.00 0.00 57.16 56.54 1xs8 n GLU 33 Cb 0.36 -1.27 -0.16 0.00 -0.57 0.00 0.00 31.44 29.80 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 -2.51 2.02 0.60 -3.67 -1.09 0.87 -0.32 121.20 117.10 1xs8 s ILE 34 Ca -0.05 -0.95 -0.17 0.00 -2.23 0.00 0.00 60.65 57.25 1xs8 s ILE 34 Cb 0.05 -1.85 -0.03 0.00 -1.58 0.00 0.00 42.46 39.05 1xs8 s ILE 34 CO 0.45 0.50 1.10 -0.55 -1.23 0.00 0.00 174.94 175.22 1xs8 s SER 35 N 1.30 5.51 0.57 3.58 0.15 -1.25 -4.49 113.70 119.07 1xs8 s SER 35 Ca 0.04 2.03 0.27 0.00 0.70 0.00 0.00 55.95 59.00 1xs8 s SER 35 Cb -0.13 -2.56 1.53 0.00 -1.71 0.00 0.00 66.02 63.14 1xs8 s SER 35 CO -0.12 -1.36 2.02 0.11 1.20 0.00 0.00 173.24 175.08 1xs8 h LYS 36 N 0.61 0.00 0.16 5.44 1.57 -1.93 0.25 116.57 122.68 1xs8 h LYS 36 Ca -0.48 0.00 0.02 0.00 -1.87 0.00 0.00 60.65 58.31 1xs8 h LYS 36 Cb 1.25 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 33.51 1xs8 h LYS 36 CO 0.56 0.00 -0.42 0.22 -0.57 0.00 0.00 179.45 179.24 1xs8 h ASP 37 N 0.00 -1.23 0.48 0.86 3.58 -1.93 0.25 116.42 118.42 1xs8 h ASP 37 Ca 0.16 0.13 -0.22 0.00 0.42 0.00 0.00 57.03 57.53 1xs8 h ASP 37 Cb 0.81 0.46 -0.00 0.00 1.72 0.00 0.00 39.33 42.31 1xs8 h ASP 37 CO -0.00 -0.50 -0.94 0.00 -2.88 0.00 0.00 179.24 174.92 1xs8 h ALA 38 N -0.24 0.41 -0.22 -0.78 0.00 -1.57 -2.77 119.26 114.10 1xs8 h ALA 38 Ca 0.01 -0.73 -0.00 0.00 0.00 0.00 0.00 54.91 54.19 1xs8 h ALA 38 Cb 0.69 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 1xs8 h ALA 38 CO -0.22 0.88 0.12 2.35 0.00 0.00 0.00 179.25 182.38 1xs8 h TRP 39 N 0.16 0.30 -0.25 0.00 2.91 -0.43 0.16 115.95 118.80 1xs8 h TRP 39 Ca -0.07 -0.01 -0.01 0.00 1.13 0.00 0.00 58.89 59.93 1xs8 h TRP 39 Cb 1.58 -0.10 -0.01 0.00 -0.51 0.00 0.00 29.16 30.12 1xs8 h TRP 39 CO 0.05 0.26 0.10 0.00 -1.03 0.00 0.00 178.44 177.82 1xs8 h ALA 40 N 1.01 0.33 -0.13 2.65 0.00 -0.55 0.28 119.26 122.85 1xs8 h ALA 40 Ca 0.08 -0.11 0.01 0.00 0.00 0.00 0.00 54.91 54.89 1xs8 h ALA 40 Cb 0.06 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1xs8 h ALA 40 CO -0.01 -0.08 0.03 1.96 0.00 0.00 0.00 179.25 181.15 1xs8 h GLN 41 N 0.26 0.09 -0.24 0.00 4.20 -1.30 0.78 115.11 118.89 1xs8 h GLN 41 Ca 0.09 -0.01 -0.03 0.00 0.06 0.00 0.00 58.65 58.76 1xs8 h GLN 41 Cb 0.17 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 27.92 1xs8 h GLN 41 CO -0.01 0.06 0.04 2.35 -0.67 0.00 0.00 178.83 180.60 1xs8 h TRP 42 N 0.09 0.43 -0.82 2.96 -0.00 -0.55 0.13 115.95 118.19 1xs8 h TRP 42 Ca 0.06 -0.06 -0.04 0.00 -0.00 0.00 0.00 58.89 58.85 1xs8 h TRP 42 Cb 0.04 -0.12 -0.04 0.00 -0.00 0.00 0.00 29.16 29.05 1xs8 h TRP 42 CO -0.12 0.53 0.36 1.96 -0.00 0.00 0.00 178.44 181.17 1xs8 h GLN 43 N 0.21 1.21 -0.41 2.65 1.08 -0.82 0.34 115.11 119.37 1xs8 h GLN 43 Ca 0.07 -0.20 -0.07 0.00 -1.45 0.00 0.00 58.65 57.00 1xs8 h GLN 43 Cb 0.33 -0.21 -0.01 0.00 -0.05 0.00 0.00 27.48 27.54 1xs8 h GLN 43 CO 0.01 0.96 -0.01 1.25 -0.95 0.00 0.00 178.83 180.08 1xs8 h HIS 44 N 1.19 0.80 0.15 2.96 2.76 -0.64 -1.29 115.15 121.07 1xs8 h HIS 44 Ca 0.28 -0.14 -0.01 0.00 -2.20 0.00 0.00 60.37 58.30 1xs8 h HIS 44 Cb 0.18 -0.21 0.00 0.00 1.55 0.00 0.00 27.41 28.93 1xs8 h HIS 44 CO 0.02 0.81 -0.07 -0.22 -1.30 0.00 0.00 177.93 177.16 1xs8 h LYS 45 N 0.56 -0.19 -0.83 5.26 1.63 -0.41 -2.39 116.57 120.20 1xs8 h LYS 45 Ca 0.12 0.01 -0.01 0.00 -0.85 0.00 0.00 60.65 59.92 1xs8 h LYS 45 Cb 0.49 0.04 -0.04 0.00 -0.60 0.00 0.00 32.23 32.13 1xs8 h LYS 45 CO 0.02 0.15 0.48 0.37 -3.45 0.00 0.00 179.45 177.03 1xs8 h GLN 46 N -0.57 1.13 -0.32 1.90 5.75 -0.35 0.88 115.11 123.54 1xs8 h GLN 46 Ca -0.02 -0.11 -0.05 0.00 -0.15 0.00 0.00 58.65 58.32 1xs8 h GLN 46 Cb 0.43 -0.23 -0.02 0.00 1.07 0.00 0.00 27.48 28.74 1xs8 h GLN 46 CO 0.03 0.81 -0.00 1.15 -2.65 0.00 0.00 178.83 178.17 1xs8 h THR 47 N 1.14 1.19 -0.39 2.39 2.02 -1.25 0.26 112.91 118.27 1xs8 h THR 47 Ca 0.29 -0.75 -0.12 0.00 0.77 0.00 0.00 66.41 66.60 1xs8 h THR 47 Cb -0.02 0.95 -0.01 0.00 -1.74 0.00 0.00 68.15 67.34 1xs8 h THR 47 CO -0.05 0.26 -0.24 -0.03 0.37 0.00 0.00 175.52 175.82 1xs8 h MET 48 N 0.47 0.85 -0.69 6.66 1.85 -0.69 -1.91 114.93 121.47 1xs8 h MET 48 Ca 0.10 -0.39 -0.01 0.00 -0.61 0.00 0.00 59.70 58.79 1xs8 h MET 48 Cb 0.31 -0.01 -0.03 0.00 0.43 0.00 0.00 31.60 32.30 1xs8 h MET 48 CO 0.01 1.03 0.40 -0.07 -0.40 0.00 0.00 176.91 177.88 1xs8 h LEU 49 N 0.65 0.83 -1.62 3.39 4.07 -0.13 -0.68 115.31 121.82 1xs8 h LEU 49 Ca 0.08 -0.05 -0.03 0.00 0.08 0.00 0.00 57.88 57.96 1xs8 h LEU 49 Cb 0.81 -0.21 -0.01 0.00 1.08 0.00 0.00 40.66 42.33 1xs8 h LEU 49 CO 0.07 0.65 -0.10 0.40 -1.08 0.00 0.00 178.44 178.37 1xs8 h ILE 50 N 0.95 1.12 0.05 1.22 2.04 -0.14 0.27 117.51 123.02 1xs8 h ILE 50 Ca 0.25 -0.54 -0.25 0.00 1.00 0.00 0.00 64.86 65.32 1xs8 h ILE 50 Cb -0.01 1.18 0.01 0.00 -0.74 0.00 0.00 36.82 37.26 1xs8 h ILE 50 CO -0.04 0.16 -1.06 0.78 0.00 0.00 0.00 178.15 177.99 1xs8 h ASN 51 N 0.11 0.61 0.03 1.72 2.35 -0.42 0.13 115.58 120.11 1xs8 h ASN 51 Ca 0.02 -0.53 -0.00 0.00 -0.55 0.00 0.00 56.30 55.24 1xs8 h ASN 51 Cb 0.26 -0.19 0.00 0.00 0.05 0.00 0.00 38.32 38.44 1xs8 h ASN 51 CO 0.02 1.35 -0.02 -0.33 -1.65 0.00 0.00 177.43 176.80 1xs8 h GLU 52 N 0.23 -0.04 0.00 0.81 5.08 -0.63 -3.18 114.58 116.84 1xs8 h GLU 52 Ca -0.11 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.23 1xs8 h GLU 52 Cb 1.72 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.98 1xs8 h GLU 52 CO 0.19 0.51 -0.10 0.87 -1.00 0.00 0.00 179.01 179.48 1xs8 h LYS 53 N -0.63 0.00 -5.76 2.33 1.57 -0.60 -3.48 116.57 110.00 1xs8 h LYS 53 Ca -0.00 0.00 -0.14 0.00 -1.87 0.00 0.00 60.65 58.64 1xs8 h LYS 53 Cb 0.58 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.89 1xs8 h LYS 53 CO 0.01 0.10 -0.31 1.63 -0.57 0.00 0.00 179.45 180.31 1xs8 n LYS 54 N -3.19 -1.39 -2.90 3.15 5.02 0.34 -4.92 118.16 114.27 1xs8 n LYS 54 Ca 0.01 1.29 -0.43 0.00 -2.02 0.00 0.00 58.31 57.17 1xs8 n LYS 54 Cb 0.43 -4.79 -0.04 0.00 -0.02 0.00 0.00 35.03 30.61 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 4.46 -0.21 -0.35 1.43 -0.49 -5.01 118.68 114.25 1xs8 s LEU 55 Ca 0.00 -0.89 -0.22 0.00 -1.03 0.00 0.00 54.13 51.99 1xs8 s LEU 55 Cb -0.00 -2.49 -0.02 0.00 0.03 0.00 0.00 46.19 43.71 1xs8 s LEU 55 CO 0.79 -1.33 0.70 0.21 0.23 0.00 0.00 176.35 176.95 1xs8 s ASN 56 N 3.43 6.75 0.00 2.29 3.84 -1.26 -4.93 114.94 125.06 1xs8 s ASN 56 Ca 0.22 0.91 0.00 0.00 0.21 0.00 0.00 52.86 54.21 1xs8 s ASN 56 Cb -0.17 -2.38 0.00 0.00 -0.55 0.00 0.00 41.25 38.15 1xs8 s ASN 56 CO 0.12 -0.35 0.48 0.23 -2.79 0.00 0.00 177.10 174.79 1xs8 n MET 57 N 5.34 0.96 0.20 0.43 2.81 -1.26 -3.16 117.12 122.44 1xs8 n MET 57 Ca 0.01 0.00 0.08 0.00 -1.81 0.00 0.00 57.70 55.98 1xs8 n MET 57 Cb 0.49 -1.48 0.36 0.00 -0.71 0.00 0.00 33.22 31.88 1xs8 n MET 57 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1xs8 h MET 58 N 0.04 0.00 -6.21 0.03 -0.00 -2.02 -3.43 114.93 103.34 1xs8 h MET 58 Ca 0.00 0.00 -0.69 0.00 -0.00 0.00 0.00 59.70 59.01 1xs8 h MET 58 Cb 0.48 0.00 -0.26 0.00 -0.00 0.00 0.00 31.60 31.81 1xs8 h MET 58 CO 0.00 0.29 -0.81 -0.80 -0.00 0.00 0.00 176.91 175.59 1xs8 s ASN 59 N -6.28 3.68 0.53 -0.10 -0.87 -1.19 -5.01 114.94 105.70 1xs8 s ASN 59 Ca 0.01 -0.31 0.29 0.00 -1.57 0.00 0.00 52.86 51.27 1xs8 s ASN 59 Cb 0.10 -0.84 1.47 0.00 -0.02 0.00 0.00 41.25 41.96 1xs8 s ASN 59 CO 0.66 0.30 2.07 0.00 -2.57 0.00 0.00 177.10 177.57 1xs8 h ALA 60 N 5.65 1.23 -0.62 0.60 0.00 -1.90 -3.00 119.26 121.22 1xs8 h ALA 60 Ca -0.41 -0.10 0.11 0.00 0.00 0.00 0.00 54.91 54.51 1xs8 h ALA 60 Cb 1.16 -0.02 -0.12 0.00 0.00 0.00 0.00 17.79 18.81 1xs8 h ALA 60 CO 0.50 0.14 -0.31 0.93 0.00 0.00 0.00 179.25 180.50 1xs8 h GLU 61 N 0.00 -0.12 0.00 0.00 5.08 -1.95 0.11 114.58 117.70 1xs8 h GLU 61 Ca -0.00 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 1xs8 h GLU 61 Cb 0.35 0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.63 1xs8 h GLU 61 CO 0.01 -0.08 -0.26 0.45 -1.00 0.00 0.00 179.01 178.13 1xs8 h HIS 62 N -0.13 0.00 0.01 4.33 3.86 -1.82 -2.57 115.15 118.84 1xs8 h HIS 62 Ca 0.25 0.00 -0.20 0.00 -1.16 0.00 0.00 60.37 59.27 1xs8 h HIS 62 Cb 0.55 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.00 1xs8 h HIS 62 CO -0.63 0.00 -0.90 -0.09 0.86 0.00 0.00 177.93 177.17 1xs8 h ARG 63 N 0.00 0.14 0.00 2.45 1.12 -1.29 -2.39 114.38 114.41 1xs8 h ARG 63 Ca 0.00 -0.16 -0.13 0.00 -1.11 0.00 0.00 59.98 58.58 1xs8 h ARG 63 Cb 1.00 0.05 -0.02 0.00 -0.01 0.00 0.00 29.97 30.99 1xs8 h ARG 63 CO 0.00 0.94 -0.61 0.87 -3.11 0.00 0.00 179.97 178.07 1xs8 h LYS 64 N 0.07 0.00 -0.41 0.20 1.57 -0.73 -2.35 116.57 114.91 1xs8 h LYS 64 Ca -0.04 0.00 0.02 0.00 -1.87 0.00 0.00 60.65 58.76 1xs8 h LYS 64 Cb 1.55 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.83 1xs8 h LYS 64 CO 0.13 0.61 0.24 -0.07 -0.57 0.00 0.00 179.45 179.79 1xs8 h LEU 65 N 0.00 0.38 -0.70 2.94 3.38 -1.33 -0.40 115.31 119.58 1xs8 h LEU 65 Ca -0.01 0.01 0.06 0.00 0.09 0.00 0.00 57.88 58.03 1xs8 h LEU 65 Cb 1.33 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 41.95 1xs8 h LEU 65 CO 0.08 0.28 0.40 0.25 0.09 0.00 0.00 178.44 179.54 1xs8 h LEU 66 N 0.48 0.61 0.14 1.67 5.85 -1.22 -0.33 115.31 122.52 1xs8 h LEU 66 Ca 0.17 0.03 0.01 0.00 0.84 0.00 0.00 57.88 58.92 1xs8 h LEU 66 Cb 0.02 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 40.92 1xs8 h LEU 66 CO -0.08 0.39 -0.24 -0.08 -0.34 0.00 0.00 178.44 178.09 1xs8 h GLU 67 N 0.74 -0.44 -0.22 1.25 4.81 -0.92 0.23 114.58 120.03 1xs8 h GLU 67 Ca 0.31 0.03 0.01 0.00 -0.13 0.00 0.00 59.36 59.58 1xs8 h GLU 67 Cb 0.17 0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.63 1xs8 h GLU 67 CO -0.17 -0.29 0.11 1.96 -0.73 0.00 0.00 179.01 179.88 1xs8 h GLN 68 N -0.46 0.23 -0.55 1.92 4.20 -0.61 -0.60 115.11 119.25 1xs8 h GLN 68 Ca 0.02 -0.01 -0.10 0.00 0.06 0.00 0.00 58.65 58.62 1xs8 h GLN 68 Cb 0.47 -0.05 -0.02 0.00 0.30 0.00 0.00 27.48 28.18 1xs8 h GLN 68 CO -0.12 0.15 -0.06 0.93 -0.67 0.00 0.00 178.83 179.06 1xs8 h GLU 69 N 0.24 0.99 0.59 1.46 5.08 -0.97 -1.30 114.58 120.67 1xs8 h GLU 69 Ca 0.09 -0.33 -0.02 0.00 -1.00 0.00 0.00 59.36 58.10 1xs8 h GLU 69 Cb 0.02 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.18 1xs8 h GLU 69 CO -0.06 1.00 -0.37 1.98 -1.00 0.00 0.00 179.01 180.57 1xs8 h MET 70 N 0.89 -0.87 -0.17 2.33 4.05 -0.14 -1.08 114.93 119.94 1xs8 h MET 70 Ca 0.15 0.06 -0.03 0.00 -0.28 0.00 0.00 59.70 59.60 1xs8 h MET 70 Cb 0.60 0.20 -0.01 0.00 -0.80 0.00 0.00 31.60 31.59 1xs8 h MET 70 CO 0.04 -0.58 -0.02 0.28 0.23 0.00 0.00 176.91 176.86 1xs8 h VAL 71 N -0.90 1.12 0.31 -5.77 2.07 -1.09 -2.20 116.25 109.79 1xs8 h VAL 71 Ca -0.07 -0.49 -0.02 0.00 0.82 0.00 0.00 66.70 66.94 1xs8 h VAL 71 Cb 0.74 1.02 0.00 0.00 -1.52 0.00 0.00 31.29 31.53 1xs8 h VAL 71 CO 0.07 0.16 -0.15 -1.28 0.02 0.00 0.00 177.57 176.39 1xs8 h SER 72 N 0.24 -0.35 -0.39 0.57 0.87 -0.89 0.30 113.55 113.90 1xs8 h SER 72 Ca 0.06 0.01 -0.07 0.00 -1.23 0.00 0.00 61.79 60.56 1xs8 h SER 72 Cb 0.20 0.09 -0.02 0.00 -0.44 0.00 0.00 62.40 62.23 1xs8 h SER 72 CO 0.01 -0.20 0.02 0.15 -0.53 0.00 0.00 176.83 176.27 1xs8 h PHE 73 N -0.52 0.81 0.10 2.24 3.57 -1.18 0.12 116.94 122.08 1xs8 h PHE 73 Ca -0.04 -0.11 -0.31 0.00 3.53 0.00 0.00 57.97 61.05 1xs8 h PHE 73 Cb 0.32 -0.23 -0.02 0.00 2.79 0.00 0.00 35.95 38.82 1xs8 h PHE 73 CO 0.10 0.75 -1.59 -0.07 -2.23 0.00 0.00 178.31 175.27 1xs8 h LEU 74 N 0.72 0.32 0.00 0.59 3.38 -1.51 -3.43 115.31 115.39 1xs8 h LEU 74 Ca 0.15 -0.49 -0.04 0.00 0.09 0.00 0.00 57.88 57.59 1xs8 h LEU 74 Cb 0.42 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.06 1xs8 h LEU 74 CO 0.02 1.41 -1.14 0.49 0.09 0.00 0.00 178.44 179.31 1xs8 n PHE 75 N -3.39 0.00 -1.47 1.13 3.72 -0.45 -4.59 117.46 112.41 1xs8 n PHE 75 Ca -0.18 0.00 -0.16 0.00 -0.05 0.00 0.00 57.45 57.06 1xs8 n PHE 75 Cb 1.04 -0.09 -0.07 0.00 -0.94 0.00 0.00 39.48 39.42 1xs8 n PHE 75 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 176.76 177.10 1xs8 n GLU 76 N -2.78 -1.33 -0.94 -1.08 -0.58 0.94 -4.88 120.64 110.00 1xs8 n GLU 76 Ca -0.05 1.06 -0.20 0.00 -0.42 0.00 0.00 57.16 57.56 1xs8 n GLU 76 Cb 0.54 -5.34 0.07 0.00 -0.57 0.00 0.00 31.44 26.14 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 -0.59 4.28 3.40 0.62 0.00 -1.26 -4.88 105.19 106.78 1xs8 n GLY 77 Ca -0.16 -1.21 -0.21 0.00 0.00 0.00 0.00 46.02 44.45 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 -2.28 1.49 0.00 1.61 0.00 -1.26 -5.03 119.74 114.27 1xs8 s LYS 78 Ca 0.39 -1.70 0.10 0.00 0.00 0.00 0.00 55.97 54.76 1xs8 s LYS 78 Cb 0.31 -1.28 0.15 0.00 0.00 0.00 0.00 37.83 37.01 1xs8 s LYS 78 CO 0.02 0.17 0.97 -0.40 0.00 0.00 0.00 175.35 176.10 1xs8 n ASP 79 N -0.51 2.20 -4.62 0.03 5.75 -1.26 -4.96 116.55 113.18 1xs8 n ASP 79 Ca -0.07 -1.63 -0.43 0.00 -0.01 0.00 0.00 54.79 52.66 1xs8 n ASP 79 Cb 0.61 -0.07 -0.02 0.00 -1.03 0.00 0.00 41.12 40.61 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 -0.90 4.27 -0.29 2.12 1.01 -1.26 -4.99 120.40 120.35 1xs8 s VAL 80 Ca 0.15 1.38 -0.27 0.00 0.00 0.00 0.00 61.98 63.25 1xs8 s VAL 80 Cb 0.09 -4.42 0.01 0.00 0.00 0.00 0.00 36.38 32.06 1xs8 s VAL 80 CO 0.13 -0.71 0.94 -1.00 0.00 0.00 0.00 175.10 174.46 1xs8 s HIS 81 N 4.26 3.21 -0.44 5.22 3.76 -1.26 -4.99 115.29 125.06 1xs8 s HIS 81 Ca 0.50 1.10 -0.29 0.00 -0.15 0.00 0.00 55.06 56.21 1xs8 s HIS 81 Cb -0.11 -3.39 0.02 0.00 1.11 0.00 0.00 32.58 30.20 1xs8 s HIS 81 CO 0.25 -0.61 1.31 0.42 -0.85 0.00 0.00 174.74 175.26 1xs8 s ILE 82 N 3.25 4.01 -1.14 0.60 1.01 -1.26 -3.62 121.20 124.05 1xs8 s ILE 82 Ca 0.39 1.02 0.00 0.00 0.00 0.00 0.00 60.65 62.07 1xs8 s ILE 82 Cb -0.14 -4.36 0.00 0.00 0.01 0.00 0.00 42.46 37.98 1xs8 s ILE 82 CO 0.12 -0.87 0.00 -1.84 0.00 0.00 0.00 174.94 172.36 1xs8 n GLU 83 N 8.02 -1.40 -3.77 2.79 -0.00 -1.26 -4.93 120.64 120.08 1xs8 n GLU 83 Ca 0.15 0.63 -0.36 0.00 -0.00 0.00 0.00 57.16 57.58 1xs8 n GLU 83 Cb 0.48 -4.90 -0.07 0.00 -0.00 0.00 0.00 31.44 26.96 1xs8 n GLU 83 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.13 177.33 1xs8 s GLY 84 N -1.95 2.12 -0.01 -1.84 0.00 -1.24 -5.04 107.32 99.37 1xs8 s GLY 84 Ca 0.00 -0.63 -0.30 0.00 0.00 0.00 0.00 44.72 43.79 1xs8 s GLY 84 CO 0.00 -0.07 1.64 -0.19 0.00 0.00 0.00 173.10 174.47 1xs8 s TYR 85 N -0.31 2.19 0.03 1.90 2.02 -1.26 -4.89 117.35 117.03 1xs8 s TYR 85 Ca 0.12 0.28 -0.20 0.00 -0.37 0.00 0.00 57.07 56.91 1xs8 s TYR 85 Cb -0.12 -3.91 -0.06 0.00 -0.40 0.00 0.00 41.96 37.47 1xs8 s TYR 85 CO 0.02 -3.76 0.57 0.95 -1.57 0.00 0.00 175.55 171.76 1xs8 s THR 86 N 3.42 4.84 -0.58 -0.71 -4.23 -1.26 -5.00 115.64 112.11 1xs8 s THR 86 Ca 0.73 1.21 -0.26 0.00 -1.18 0.00 0.00 61.69 62.19 1xs8 s THR 86 Cb -0.35 -3.91 -0.04 0.00 1.34 0.00 0.00 72.50 69.54 1xs8 s THR 86 CO 0.30 0.48 2.03 -2.16 -0.54 0.00 0.00 174.62 174.74 1xs8 s PRO 87 N -0.62 2.46 0.00 3.99 0.04 -1.26 -4.80 135.00 134.80 1xs8 s PRO 87 Ca 0.30 0.83 0.00 0.00 0.04 0.00 0.00 61.00 62.16 1xs8 s PRO 87 Cb -0.19 -4.46 0.00 0.00 0.04 0.00 0.00 34.50 29.89 1xs8 s PRO 87 CO 0.18 -2.93 0.00 0.39 0.04 0.00 0.00 177.00 174.68 1xs8 n GLU 88 N 9.13 0.00 0.03 4.56 1.02 -1.26 -4.79 120.64 129.33 1xs8 n GLU 88 Ca 0.26 0.00 -0.17 0.00 -0.02 0.00 0.00 57.16 57.23 1xs8 n GLU 88 Cb 0.53 -0.32 -0.07 0.00 -0.02 0.00 0.00 31.44 31.55 1xs8 n GLU 88 CO 0.00 0.00 0.00 0.22 1.18 0.00 0.00 177.13 178.53 1xs8 h ASP 89 N 0.00 0.80 -3.44 1.62 3.58 -2.06 -3.41 116.42 113.52 1xs8 h ASP 89 Ca 0.00 -0.61 -0.59 0.00 0.42 0.00 0.00 57.03 56.25 1xs8 h ASP 89 Cb 0.00 -0.24 -0.10 0.00 1.72 0.00 0.00 39.33 40.71 1xs8 h ASP 89 CO 0.00 1.40 -0.03 -0.54 -2.88 0.00 0.00 179.24 177.19 1xs8 s LYS 90 N -3.43 4.21 0.00 0.28 1.02 -1.26 -5.32 119.74 115.24 1xs8 s LYS 90 Ca -0.09 0.45 0.22 0.00 0.02 0.00 0.00 55.97 56.57 1xs8 s LYS 90 Cb 0.08 -3.55 0.18 0.00 -0.52 0.00 0.00 37.83 34.02 1xs8 s LYS 90 CO 0.90 -0.13 1.21 1.63 -0.92 0.00 0.00 175.35 178.04