#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pk8 h THR 3 N 0.00 0.89 -0.57 2.46 1.35 -2.00 -1.62 112.91 113.42 2pk8 h THR 3 Ca 0.00 -1.20 -0.03 0.00 -0.55 0.00 0.00 66.41 64.63 2pk8 h THR 3 Cb 0.00 1.72 -0.03 0.00 -1.73 0.00 0.00 68.15 68.11 2pk8 h THR 3 CO 0.00 0.30 0.23 0.03 -0.25 0.00 0.00 175.52 175.83 2pk8 h ARG 4 N 0.00 0.86 -0.87 4.72 3.08 -1.99 -1.09 114.38 119.09 2pk8 h ARG 4 Ca -0.00 -0.16 -0.02 0.00 0.07 0.00 0.00 59.98 59.87 2pk8 h ARG 4 Cb 0.69 -0.14 -0.04 0.00 0.08 0.00 0.00 29.97 30.56 2pk8 h ARG 4 CO 0.04 0.74 0.47 0.78 -1.07 0.00 0.00 179.97 180.93 2pk8 h GLY 5 N 0.79 1.30 1.01 0.04 0.00 -1.83 -0.52 103.07 103.87 2pk8 h GLY 5 Ca 0.19 -0.60 -0.01 0.00 0.00 0.00 0.00 47.33 46.92 2pk8 h GLY 5 CO -0.02 0.57 0.43 -0.55 0.00 0.00 0.00 176.54 176.98 2pk8 h ASP 6 N 1.21 0.91 -0.23 0.19 3.32 -1.10 -0.38 116.42 120.35 2pk8 h ASP 6 Ca 0.30 -0.08 -0.14 0.00 0.02 0.00 0.00 57.03 57.13 2pk8 h ASP 6 Cb 0.04 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.35 2pk8 h ASP 6 CO -0.05 0.73 -0.38 0.25 -1.72 0.00 0.00 179.24 178.07 2pk8 h LEU 7 N 1.03 0.80 -0.60 1.55 5.85 -0.64 -1.65 115.31 121.64 2pk8 h LEU 7 Ca 0.27 -0.36 -0.04 0.00 0.84 0.00 0.00 57.88 58.59 2pk8 h LEU 7 Cb -0.00 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 40.78 2pk8 h LEU 7 CO -0.05 1.09 0.22 0.40 -0.34 0.00 0.00 178.44 179.77 2pk8 h ILE 8 N 0.63 1.23 -0.08 4.05 2.04 -0.84 -0.97 117.51 123.57 2pk8 h ILE 8 Ca 0.06 -0.75 -0.00 0.00 1.00 0.00 0.00 64.86 65.16 2pk8 h ILE 8 Cb 0.92 0.59 -0.00 0.00 -0.74 0.00 0.00 36.82 37.59 2pk8 h ILE 8 CO 0.08 0.29 0.05 -0.09 0.00 0.00 0.00 178.15 178.48 2pk8 h ARG 9 N 0.84 0.11 -0.34 2.37 2.43 -0.95 -0.88 114.38 117.96 2pk8 h ARG 9 Ca 0.20 -0.01 -0.04 0.00 -0.81 0.00 0.00 59.98 59.31 2pk8 h ARG 9 Cb 0.23 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.74 2pk8 h ARG 9 CO -0.01 0.12 0.04 0.82 -1.51 0.00 0.00 179.97 179.42 2pk8 h ILE 10 N 0.07 1.24 -0.74 1.20 2.04 -1.11 0.25 117.51 120.46 2pk8 h ILE 10 Ca 0.03 -0.87 -0.03 0.00 1.00 0.00 0.00 64.86 64.98 2pk8 h ILE 10 Cb 0.04 1.16 -0.03 0.00 -0.74 0.00 0.00 36.82 37.24 2pk8 h ILE 10 CO -0.01 0.29 0.33 -0.07 0.00 0.00 0.00 178.15 178.69 2pk8 h LEU 11 N 0.40 0.98 -0.46 1.44 3.38 -1.07 -1.74 115.31 118.24 2pk8 h LEU 11 Ca 0.10 -0.13 -0.05 0.00 0.09 0.00 0.00 57.88 57.89 2pk8 h LEU 11 Cb 0.38 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.86 2pk8 h LEU 11 CO 0.01 0.85 0.08 1.23 0.09 0.00 0.00 178.44 180.71 2pk8 h GLY 12 N 1.11 0.80 1.12 0.83 0.00 -0.85 -1.83 103.07 104.26 2pk8 h GLY 12 Ca 0.25 -0.53 -0.12 0.00 0.00 0.00 0.00 47.33 46.93 2pk8 h GLY 12 CO -0.03 0.49 -0.17 0.83 0.00 0.00 0.00 176.54 177.66 2pk8 h GLU 13 N 0.62 1.02 -0.52 4.80 5.08 -0.59 -1.49 114.58 123.49 2pk8 h GLU 13 Ca 0.14 -0.41 -0.01 0.00 -1.00 0.00 0.00 59.36 58.09 2pk8 h GLU 13 Cb 0.37 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.54 2pk8 h GLU 13 CO 0.01 1.09 0.30 0.82 -1.00 0.00 0.00 179.01 180.23 2pk8 h ILE 14 N 0.89 1.17 -0.57 3.13 2.04 -1.24 -1.67 117.51 121.26 2pk8 h ILE 14 Ca 0.13 -0.41 -0.02 0.00 1.00 0.00 0.00 64.86 65.56 2pk8 h ILE 14 Cb 0.74 0.49 -0.03 0.00 -0.74 0.00 0.00 36.82 37.29 2pk8 h ILE 14 CO 0.06 0.18 0.29 -0.33 0.00 0.00 0.00 178.15 178.35 2pk8 h GLU 15 N 0.70 0.81 -0.26 2.37 5.08 -1.23 0.15 114.58 122.20 2pk8 h GLU 15 Ca 0.19 -0.11 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 2pk8 h GLU 15 Cb 0.02 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.11 2pk8 h GLU 15 CO -0.03 0.64 0.17 1.49 -1.00 0.00 0.00 179.01 180.28 2pk8 h GLU 16 N 0.77 0.34 -0.50 2.33 4.81 -1.00 -0.12 114.58 121.21 2pk8 h GLU 16 Ca 0.20 -0.02 -0.11 0.00 -0.13 0.00 0.00 59.36 59.30 2pk8 h GLU 16 Cb 0.09 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 29.37 2pk8 h GLU 16 CO -0.03 0.24 -0.11 0.87 -0.73 0.00 0.00 179.01 179.25 2pk8 h LYS 17 N 0.34 0.93 -0.32 1.92 1.79 -0.99 -0.91 116.57 119.32 2pk8 h LYS 17 Ca 0.09 -0.33 0.04 0.00 -2.18 0.00 0.00 60.65 58.27 2pk8 h LYS 17 Cb -0.03 -0.07 -0.03 0.00 -1.58 0.00 0.00 32.23 30.52 2pk8 h LYS 17 CO -0.02 0.98 0.11 0.52 -1.08 0.00 0.00 179.45 179.96 2pk8 h MET 18 N 0.83 0.24 -0.73 3.15 2.86 -0.55 -1.16 114.93 119.58 2pk8 h MET 18 Ca 0.13 -0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 57.74 2pk8 h MET 18 Cb 0.64 -0.06 -0.03 0.00 0.06 0.00 0.00 31.60 32.21 2pk8 h MET 18 CO 0.04 0.16 0.39 -0.91 1.06 0.00 0.00 176.91 177.66 2pk8 h ASN 19 N 0.25 0.91 -0.54 1.22 2.35 -0.91 -0.94 115.58 117.93 2pk8 h ASN 19 Ca 0.14 -0.10 0.01 0.00 -0.55 0.00 0.00 56.30 55.80 2pk8 h ASN 19 Cb 0.11 -0.23 -0.03 0.00 0.05 0.00 0.00 38.32 38.22 2pk8 h ASN 19 CO -0.15 0.75 0.36 -0.08 -1.65 0.00 0.00 177.43 176.66 2pk8 h GLU 20 N 1.00 0.72 -0.12 0.81 4.81 -0.82 -1.09 114.58 119.89 2pk8 h GLU 20 Ca 0.26 -0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.43 2pk8 h GLU 20 Cb 0.05 -0.16 -0.00 0.00 0.63 0.00 0.00 28.75 29.26 2pk8 h GLU 20 CO -0.04 0.47 0.01 -0.07 -0.73 0.00 0.00 179.01 178.66 2pk8 h LEU 21 N 0.74 0.20 -0.57 1.64 3.38 -0.87 -2.84 115.31 116.99 2pk8 h LEU 21 Ca 0.20 -0.28 0.09 0.00 0.09 0.00 0.00 57.88 57.98 2pk8 h LEU 21 Cb -0.08 -0.05 -0.07 0.00 0.09 0.00 0.00 40.66 40.54 2pk8 h LEU 21 CO -0.04 0.43 0.17 0.11 0.09 0.00 0.00 178.44 179.20 2pk8 h LYS 22 N -0.04 0.32 -0.10 1.13 1.57 -1.07 -1.05 116.57 117.33 2pk8 h LYS 22 Ca 0.04 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 2pk8 h LYS 22 Cb 0.32 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.55 2pk8 h LYS 22 CO 0.00 0.21 0.02 0.52 -0.57 0.00 0.00 179.45 179.63 2pk8 h MET 23 N 0.33 0.14 -0.00 3.15 2.86 -1.18 -1.53 114.93 118.70 2pk8 h MET 23 Ca 0.29 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.92 2pk8 h MET 23 Cb 0.38 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.01 2pk8 h MET 23 CO -0.33 0.15 -0.02 -0.25 1.06 0.00 0.00 176.91 177.52 2pk8 n ASP 24 N -4.46 0.12 0.00 1.22 8.00 -0.78 -4.91 116.55 115.74 2pk8 n ASP 24 Ca -0.01 -0.49 0.00 0.00 0.71 0.00 0.00 54.79 55.00 2pk8 n ASP 24 Cb 0.13 -0.16 0.00 0.00 -0.02 0.00 0.00 41.12 41.07 2pk8 n ASP 24 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2pk8 n GLY 25 N 1.20 0.65 3.90 0.44 0.00 -0.58 -5.09 105.19 105.72 2pk8 n GLY 25 Ca 0.17 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.91 2pk8 n GLY 25 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2pk8 s PHE 26 N -2.04 3.34 -0.54 1.61 0.08 -0.47 -4.98 117.98 114.98 2pk8 s PHE 26 Ca 0.00 0.82 0.04 0.00 0.12 0.00 0.00 56.93 57.91 2pk8 s PHE 26 Cb 0.00 -2.76 0.14 0.00 -0.57 0.00 0.00 43.02 39.83 2pk8 s PHE 26 CO 0.00 -0.83 0.31 1.21 -0.10 0.00 0.00 175.22 175.81 2pk8 s ASN 27 N -4.28 4.22 0.10 1.36 2.47 -1.26 -3.80 114.94 113.74 2pk8 s ASN 27 Ca 0.54 -3.13 -0.31 0.00 0.42 0.00 0.00 52.86 50.39 2pk8 s ASN 27 Cb -0.11 -1.49 -0.10 0.00 -1.45 0.00 0.00 41.25 38.10 2pk8 s ASN 27 CO 0.47 -0.20 1.89 -2.16 -3.72 0.00 0.00 177.10 173.38 2pk8 s PRO 28 N -0.41 4.13 0.00 0.43 0.04 -1.26 -4.46 135.00 133.47 2pk8 s PRO 28 Ca 0.19 2.62 0.00 0.00 0.04 0.00 0.00 61.00 63.85 2pk8 s PRO 28 Cb -0.20 -3.79 0.00 0.00 0.04 0.00 0.00 34.50 30.55 2pk8 s PRO 28 CO -0.04 -0.89 0.00 -0.40 0.04 0.00 0.00 177.00 175.71 2pk8 n ASP 29 N 6.32 4.16 -3.89 6.66 5.75 -0.79 -4.97 116.55 129.79 2pk8 n ASP 29 Ca 0.19 0.00 -0.11 0.00 -0.01 0.00 0.00 54.79 54.86 2pk8 n ASP 29 Cb 0.39 0.78 -0.11 0.00 -1.03 0.00 0.00 41.12 41.15 2pk8 n ASP 29 CO 0.00 0.00 0.00 -0.63 -0.11 0.00 0.00 177.20 176.46 2pk8 s ILE 30 N -1.69 0.07 -0.18 2.12 1.01 -1.16 -2.19 121.20 119.18 2pk8 s ILE 30 Ca 0.00 -0.54 0.01 0.00 0.00 0.00 0.00 60.65 60.12 2pk8 s ILE 30 Cb 0.00 -0.29 0.03 0.00 0.01 0.00 0.00 42.46 42.21 2pk8 s ILE 30 CO 0.00 -0.30 -0.17 -0.51 0.00 0.00 0.00 174.94 173.97 2pk8 s ILE 31 N -0.96 1.89 -0.04 2.92 2.07 -0.08 -0.44 121.20 126.57 2pk8 s ILE 31 Ca -0.10 -0.92 -0.26 0.00 -1.41 0.00 0.00 60.65 57.95 2pk8 s ILE 31 Cb -0.06 -1.77 -0.03 0.00 0.13 0.00 0.00 42.46 40.72 2pk8 s ILE 31 CO 0.00 0.43 0.82 -0.76 -1.91 0.00 0.00 174.94 173.52 2pk8 s LEU 32 N 1.34 4.34 -0.08 8.50 1.43 0.97 -1.55 118.68 133.63 2pk8 s LEU 32 Ca 0.03 1.40 0.02 0.00 -1.03 0.00 0.00 54.13 54.55 2pk8 s LEU 32 Cb -0.14 -3.30 -0.02 0.00 0.03 0.00 0.00 46.19 42.76 2pk8 s LEU 32 CO -0.11 -0.18 -0.11 -0.36 0.23 0.00 0.00 176.35 175.82 2pk8 s PHE 33 N 0.88 2.80 0.96 0.29 0.40 0.44 -0.51 117.98 123.25 2pk8 s PHE 33 Ca 0.44 -0.22 -0.12 0.00 -0.60 0.00 0.00 56.93 56.43 2pk8 s PHE 33 Cb -0.19 -1.72 0.16 0.00 0.51 0.00 0.00 43.02 41.79 2pk8 s PHE 33 CO 0.23 0.13 1.09 0.20 0.70 0.00 0.00 175.22 177.56 2pk8 s GLY 34 N -0.45 1.59 0.08 4.36 0.00 -0.39 -1.08 107.32 111.44 2pk8 s GLY 34 Ca 0.06 -0.16 -0.30 0.00 0.00 0.00 0.00 44.72 44.32 2pk8 s GLY 34 CO 0.02 0.39 1.65 -0.09 0.00 0.00 0.00 173.10 175.07 2pk8 h ARG 35 N -1.77 -0.64 -0.83 2.90 9.65 -1.36 -0.30 114.38 122.03 2pk8 h ARG 35 Ca -0.52 0.04 -0.02 0.00 -1.10 0.00 0.00 59.98 58.38 2pk8 h ARG 35 Cb 1.30 0.14 -0.04 0.00 -1.39 0.00 0.00 29.97 29.99 2pk8 h ARG 35 CO 0.55 -0.42 0.44 1.49 2.80 0.00 0.00 179.97 184.83 2pk8 h GLU 36 N -0.66 1.16 -0.70 0.20 4.81 -1.79 -1.60 114.58 116.00 2pk8 h GLU 36 Ca -0.05 -0.14 -0.00 0.00 -0.13 0.00 0.00 59.36 59.03 2pk8 h GLU 36 Cb 0.53 -0.23 -0.03 0.00 0.63 0.00 0.00 28.75 29.65 2pk8 h GLU 36 CO 0.07 0.86 0.43 0.00 -0.73 0.00 0.00 179.01 179.64 2pk8 h ALA 37 N 1.32 0.89 -0.21 2.92 0.00 -0.78 -1.39 119.26 122.02 2pk8 h ALA 37 Ca 0.29 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 55.07 2pk8 h ALA 37 Cb 0.05 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 2pk8 h ALA 37 CO -0.04 0.36 -0.09 -0.92 0.00 0.00 0.00 179.25 178.55 2pk8 h TYR 38 N 0.96 0.49 -0.64 0.00 3.20 -0.62 -1.54 116.97 118.82 2pk8 h TYR 38 Ca 0.25 -0.12 0.02 0.00 3.14 0.00 0.00 58.73 62.02 2pk8 h TYR 38 Cb -0.04 -0.11 -0.04 0.00 1.54 0.00 0.00 36.73 38.07 2pk8 h TYR 38 CO -0.01 0.71 0.40 -0.91 -1.64 0.00 0.00 178.16 176.71 2pk8 h ASN 39 N 0.13 0.67 0.10 -2.11 2.35 -1.19 0.18 115.58 115.70 2pk8 h ASN 39 Ca 0.05 -0.00 0.01 0.00 -0.55 0.00 0.00 56.30 55.81 2pk8 h ASN 39 Cb 0.58 -0.15 -0.03 0.00 0.05 0.00 0.00 38.32 38.78 2pk8 h ASN 39 CO 0.03 0.47 -0.19 0.15 -1.65 0.00 0.00 177.43 176.24 2pk8 h PHE 40 N 0.80 -0.49 -0.51 1.19 3.57 -1.09 0.34 116.94 120.75 2pk8 h PHE 40 Ca 0.25 0.01 -0.08 0.00 3.53 0.00 0.00 57.97 61.68 2pk8 h PHE 40 Cb -0.01 0.20 -0.02 0.00 2.79 0.00 0.00 35.95 38.91 2pk8 h PHE 40 CO -0.04 -0.27 -0.01 1.25 -2.23 0.00 0.00 178.31 177.00 2pk8 h LEU 41 N -0.36 0.84 -0.55 0.59 5.85 -1.07 -2.19 115.31 118.43 2pk8 h LEU 41 Ca 0.03 -0.22 -0.06 0.00 0.84 0.00 0.00 57.88 58.47 2pk8 h LEU 41 Cb 0.38 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.16 2pk8 h LEU 41 CO -0.11 0.91 0.12 -1.28 -0.34 0.00 0.00 178.44 177.75 2pk8 h SER 42 N 0.80 0.85 -0.69 1.25 0.87 -0.37 -0.63 113.55 115.63 2pk8 h SER 42 Ca 0.15 -0.24 -0.06 0.00 -1.23 0.00 0.00 61.79 60.41 2pk8 h SER 42 Cb 0.50 -0.22 -0.03 0.00 -0.44 0.00 0.00 62.40 62.20 2pk8 h SER 42 CO 0.02 0.87 0.20 0.78 -0.53 0.00 0.00 176.83 178.18 2pk8 h ASN 43 N 0.79 1.03 -0.38 6.23 2.35 -0.74 0.53 115.58 125.38 2pk8 h ASN 43 Ca 0.17 -0.20 -0.02 0.00 -0.55 0.00 0.00 56.30 55.71 2pk8 h ASN 43 Cb 0.36 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 38.45 2pk8 h ASN 43 CO 0.00 0.97 0.17 0.25 -1.65 0.00 0.00 177.43 177.17 2pk8 h LEU 44 N 1.05 0.52 -0.18 1.61 5.85 -1.14 -1.69 115.31 121.32 2pk8 h LEU 44 Ca 0.23 -0.15 -0.22 0.00 0.84 0.00 0.00 57.88 58.57 2pk8 h LEU 44 Cb 0.32 -0.13 0.01 0.00 0.37 0.00 0.00 40.66 41.23 2pk8 h LEU 44 CO -0.00 0.52 -0.85 -0.07 -0.34 0.00 0.00 178.44 177.69 2pk8 h LEU 45 N 0.48 0.77 -0.58 2.25 3.38 -0.70 -0.38 115.31 120.52 2pk8 h LEU 45 Ca 0.13 -0.54 0.08 0.00 0.09 0.00 0.00 57.88 57.63 2pk8 h LEU 45 Cb 0.15 -0.23 -0.06 0.00 0.09 0.00 0.00 40.66 40.61 2pk8 h LEU 45 CO -0.01 1.33 0.25 0.11 0.09 0.00 0.00 178.44 180.21 2pk8 h LYS 46 N 0.40 0.44 -0.15 1.13 1.57 -0.89 0.15 116.57 119.22 2pk8 h LYS 46 Ca -0.07 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.66 2pk8 h LYS 46 Cb 1.47 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 33.68 2pk8 h LYS 46 CO 0.16 0.29 0.01 -0.22 -0.57 0.00 0.00 179.45 179.12 2pk8 h LYS 47 N 0.46 0.26 0.07 3.15 3.64 -1.06 -1.62 116.57 121.47 2pk8 h LYS 47 Ca 0.28 -0.08 -0.23 0.00 -1.27 0.00 0.00 60.65 59.35 2pk8 h LYS 47 Cb 0.29 -0.03 0.02 0.00 -0.41 0.00 0.00 32.23 32.10 2pk8 h LYS 47 CO -0.25 0.47 -0.96 0.93 -2.27 0.00 0.00 179.45 177.37 2pk8 h GLU 48 N 0.02 0.52 0.00 1.90 4.39 -0.97 -3.26 114.58 117.18 2pk8 h GLU 48 Ca 0.04 -0.66 0.00 0.00 0.34 0.00 0.00 59.36 59.08 2pk8 h GLU 48 Cb 0.35 0.21 0.00 0.00 -0.10 0.00 0.00 28.75 29.21 2pk8 h GLU 48 CO 0.01 1.27 -0.28 -1.33 -1.16 0.00 0.00 179.01 177.52 2pk8 n MET 49 N -3.98 0.26 -3.90 2.33 2.81 0.52 -4.95 117.12 110.21 2pk8 n MET 49 Ca -0.12 0.15 -0.27 0.00 -1.81 0.00 0.00 57.70 55.64 2pk8 n MET 49 Cb 0.85 -1.74 -0.00 0.00 -0.71 0.00 0.00 33.22 31.62 2pk8 n MET 49 CO 0.00 0.00 0.00 0.39 1.51 0.00 0.00 175.97 177.87 2pk8 n GLU 50 N -2.15 -2.75 -4.28 0.03 1.02 -0.61 -4.99 120.64 106.90 2pk8 n GLU 50 Ca 0.05 0.40 -0.15 0.00 -0.02 0.00 0.00 57.16 57.44 2pk8 n GLU 50 Cb 0.43 -4.37 -0.10 0.00 -0.02 0.00 0.00 31.44 27.38 2pk8 n GLU 50 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 2pk8 s GLU 51 N -6.46 1.17 0.25 3.49 2.02 -1.20 -5.08 118.70 112.90 2pk8 s GLU 51 Ca 0.12 -1.54 0.23 0.00 0.02 0.00 0.00 54.97 53.80 2pk8 s GLU 51 Cb -0.05 -0.66 0.07 0.00 0.10 0.00 0.00 34.13 33.60 2pk8 s GLU 51 CO 0.88 0.02 1.16 0.93 0.02 0.00 0.00 175.26 178.28 2pk8 h GLU 52 N 2.66 0.00 0.00 1.61 5.08 -1.94 -3.40 114.58 118.59 2pk8 h GLU 52 Ca -0.37 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.99 2pk8 h GLU 52 Cb 1.20 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.45 2pk8 h GLU 52 CO 0.64 0.00 0.00 0.41 -1.00 0.00 0.00 179.01 179.06 2pk8 n GLY 53 N 1.16 -1.96 3.80 -3.84 0.00 -1.26 -4.95 105.19 98.15 2pk8 n GLY 53 Ca 0.01 -1.44 -0.30 0.00 0.00 0.00 0.00 46.02 44.29 2pk8 n GLY 53 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2pk8 s PRO 54 N 0.00 2.23 -0.21 1.61 0.04 -1.26 -5.15 135.00 132.26 2pk8 s PRO 54 Ca 0.00 0.71 -0.07 0.00 0.04 0.00 0.00 61.00 61.68 2pk8 s PRO 54 Cb 0.00 -1.93 -0.03 0.00 0.04 0.00 0.00 34.50 32.58 2pk8 s PRO 54 CO 0.00 -1.54 0.05 -0.06 0.04 0.00 0.00 177.00 175.49 2pk8 s PHE 55 N -3.13 3.11 -0.09 0.56 0.08 -1.26 -4.98 117.98 112.27 2pk8 s PHE 55 Ca 0.60 -0.27 0.02 0.00 0.12 0.00 0.00 56.93 57.40 2pk8 s PHE 55 Cb -0.14 -2.14 -0.02 0.00 -0.57 0.00 0.00 43.02 40.15 2pk8 s PHE 55 CO 0.54 -0.16 0.11 0.25 -0.10 0.00 0.00 175.22 175.86 2pk8 n THR 56 N 4.27 0.00 -3.90 0.64 -2.24 -1.26 -4.90 114.28 106.90 2pk8 n THR 56 Ca -0.17 -0.46 -0.11 0.00 -2.27 0.00 0.00 64.05 61.05 2pk8 n THR 56 Cb 0.52 1.00 -0.11 0.00 -2.10 0.00 0.00 70.33 69.64 2pk8 n THR 56 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 2pk8 s HIS 57 N -1.09 0.07 -0.10 4.78 3.76 -1.26 -0.67 115.29 120.79 2pk8 s HIS 57 Ca 0.01 -0.16 -0.14 0.00 -0.15 0.00 0.00 55.06 54.62 2pk8 s HIS 57 Cb 0.01 -0.07 0.03 0.00 1.11 0.00 0.00 32.58 33.66 2pk8 s HIS 57 CO 0.07 -0.21 0.36 0.54 -0.85 0.00 0.00 174.74 174.64 2pk8 s VAL 58 N -1.11 0.02 -1.45 -0.90 0.11 -0.60 -4.89 120.40 111.58 2pk8 s VAL 58 Ca -0.12 -0.15 -0.11 0.00 -2.93 0.00 0.00 61.98 58.67 2pk8 s VAL 58 Cb -0.07 -0.56 0.07 0.00 -1.53 0.00 0.00 36.38 34.29 2pk8 s VAL 58 CO 0.01 -0.08 0.73 -1.20 -3.33 0.00 0.00 175.10 171.23 2pk8 n SER 59 N 2.32 -4.65 -0.43 3.54 7.64 -1.26 -1.30 113.62 119.47 2pk8 n SER 59 Ca -0.16 -0.55 -0.06 0.00 1.01 0.00 0.00 58.87 59.12 2pk8 n SER 59 Cb 0.57 -3.76 -0.02 0.00 -1.01 0.00 0.00 64.21 59.98 2pk8 n SER 59 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 2pk8 n ASN 60 N -2.57 -4.91 -4.42 6.43 4.13 -1.26 -4.99 115.26 107.66 2pk8 n ASN 60 Ca -0.00 0.14 -0.21 0.00 1.68 0.00 0.00 54.58 56.18 2pk8 n ASN 60 Cb 0.55 -2.91 -0.10 0.00 -1.54 0.00 0.00 39.78 35.78 2pk8 n ASN 60 CO 0.00 0.00 0.00 0.27 0.28 0.00 0.00 177.26 177.81 2pk8 s ILE 61 N -1.80 1.71 -0.08 2.41 -4.36 -0.42 -5.03 121.20 113.63 2pk8 s ILE 61 Ca 0.00 -2.15 -0.20 0.00 -0.26 0.00 0.00 60.65 58.04 2pk8 s ILE 61 Cb 0.00 -2.39 -0.04 0.00 1.25 0.00 0.00 42.46 41.28 2pk8 s ILE 61 CO 0.00 -0.34 0.57 -0.75 0.24 0.00 0.00 174.94 174.66 2pk8 s LYS 62 N -3.70 4.37 -0.06 0.37 2.47 -0.93 -1.56 119.74 120.70 2pk8 s LYS 62 Ca 0.29 0.64 -0.28 0.00 -1.56 0.00 0.00 55.97 55.06 2pk8 s LYS 62 Cb 0.03 -3.43 -0.03 0.00 -1.46 0.00 0.00 37.83 32.94 2pk8 s LYS 62 CO 0.11 0.16 0.90 0.42 0.16 0.00 0.00 175.35 177.10 2pk8 s ILE 63 N 0.56 4.90 0.08 5.43 1.01 0.16 -0.91 121.20 132.43 2pk8 s ILE 63 Ca 0.31 1.85 0.05 0.00 0.00 0.00 0.00 60.65 62.87 2pk8 s ILE 63 Cb -0.16 -4.23 -0.03 0.00 0.01 0.00 0.00 42.46 38.05 2pk8 s ILE 63 CO 0.14 0.14 -0.15 -1.61 0.00 0.00 0.00 174.94 173.46 2pk8 s GLU 64 N 1.27 0.87 -0.13 2.79 0.41 -0.60 -4.85 118.70 118.47 2pk8 s GLU 64 Ca 0.46 -1.02 -0.16 0.00 -0.41 0.00 0.00 54.97 53.84 2pk8 s GLU 64 Cb -0.19 -0.88 -0.04 0.00 -1.78 0.00 0.00 34.13 31.23 2pk8 s GLU 64 CO 0.22 0.19 0.39 0.42 -0.49 0.00 0.00 175.26 175.99 2pk8 s ILE 65 N -1.40 5.23 -0.42 -1.63 -1.09 -1.26 -0.42 121.20 120.22 2pk8 s ILE 65 Ca 0.00 0.77 0.02 0.00 -2.23 0.00 0.00 60.65 59.22 2pk8 s ILE 65 Cb -0.09 -3.73 0.12 0.00 -1.58 0.00 0.00 42.46 37.18 2pk8 s ILE 65 CO 0.02 0.36 0.18 -0.22 -1.23 0.00 0.00 174.94 174.06 2pk8 s LEU 66 N 0.48 3.46 0.36 2.97 2.96 -0.24 -4.83 118.68 123.84 2pk8 s LEU 66 Ca 0.22 -2.47 0.13 0.00 -0.22 0.00 0.00 54.13 51.79 2pk8 s LEU 66 Cb -0.14 -1.29 0.97 0.00 0.50 0.00 0.00 46.19 46.23 2pk8 s LEU 66 CO 0.08 -0.31 1.78 1.05 -1.32 0.00 0.00 176.35 177.63 2pk8 h GLU 67 N 7.08 0.51 0.00 1.98 -0.00 -1.90 -1.82 114.58 120.43 2pk8 h GLU 67 Ca -0.06 -0.03 0.00 0.00 -0.00 0.00 0.00 59.36 59.27 2pk8 h GLU 67 Cb 0.95 -0.12 0.00 0.00 -0.00 0.00 0.00 28.75 29.59 2pk8 h GLU 67 CO 0.54 0.34 0.00 0.39 -0.00 0.00 0.00 179.01 180.28 2pk8 n GLU 68 N -4.69 0.05 0.00 1.06 4.71 -1.26 -1.85 120.64 118.66 2pk8 n GLU 68 Ca 0.24 0.36 0.10 0.00 -0.01 0.00 0.00 57.16 57.85 2pk8 n GLU 68 Cb 0.75 -1.61 0.50 0.00 -1.01 0.00 0.00 31.44 30.07 2pk8 n GLU 68 CO 0.00 0.00 0.00 1.28 0.09 0.00 0.00 177.13 178.50 2pk8 n LEU 69 N -1.70 0.00 0.00 -4.62 4.77 -0.68 -4.97 117.00 109.80 2pk8 n LEU 69 Ca 0.02 0.30 0.00 0.00 -0.03 0.00 0.00 56.01 56.30 2pk8 n LEU 69 Cb 0.14 -0.30 0.00 0.00 -2.33 0.00 0.00 43.42 40.93 2pk8 n LEU 69 CO 0.12 -0.10 0.00 0.61 -1.33 0.00 0.00 177.39 176.69 2pk8 n GLY 70 N 0.41 3.19 0.26 -0.72 0.00 -1.06 -1.68 105.19 105.59 2pk8 n GLY 70 Ca 0.09 -0.16 0.01 0.00 0.00 0.00 0.00 46.02 45.96 2pk8 n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pk8 n GLY 71 N 0.00 -0.17 3.75 -0.02 0.00 -1.26 -0.87 105.19 106.62 2pk8 n GLY 71 Ca 0.00 -0.11 -0.23 0.00 0.00 0.00 0.00 46.02 45.69 2pk8 n GLY 71 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2pk8 s ASP 72 N -0.85 4.87 0.11 1.61 1.01 -0.68 -0.77 116.67 121.97 2pk8 s ASP 72 Ca 0.07 -0.65 0.03 0.00 0.71 0.00 0.00 52.55 52.70 2pk8 s ASP 72 Cb 0.04 -0.86 -0.04 0.00 1.01 0.00 0.00 42.92 43.07 2pk8 s ASP 72 CO 0.04 -0.25 -0.08 0.00 0.21 0.00 0.00 175.17 175.09 2pk8 s ALA 73 N -2.36 1.09 -0.12 5.23 0.00 0.09 -1.26 121.76 124.43 2pk8 s ALA 73 Ca 0.37 -1.32 -0.02 0.00 0.00 0.00 0.00 51.96 50.99 2pk8 s ALA 73 Cb -0.04 0.10 0.04 0.00 0.00 0.00 0.00 23.12 23.22 2pk8 s ALA 73 CO 0.23 -0.16 0.01 0.08 0.00 0.00 0.00 175.76 175.93 2pk8 s VAL 74 N -3.22 0.43 0.00 0.00 1.01 0.34 0.09 120.40 119.06 2pk8 s VAL 74 Ca 0.11 -0.13 -0.30 0.00 0.00 0.00 0.00 61.98 61.66 2pk8 s VAL 74 Cb 0.02 -0.72 -0.03 0.00 0.00 0.00 0.00 36.38 35.65 2pk8 s VAL 74 CO -0.02 0.09 0.98 -0.69 0.00 0.00 0.00 175.10 175.45 2pk8 s VAL 75 N 1.93 4.86 0.13 2.92 1.01 0.26 -0.02 120.40 131.50 2pk8 s VAL 75 Ca 0.03 2.06 0.05 0.00 0.00 0.00 0.00 61.98 64.12 2pk8 s VAL 75 Cb -0.14 -4.32 -0.04 0.00 0.00 0.00 0.00 36.38 31.88 2pk8 s VAL 75 CO -0.06 0.16 -0.13 0.27 0.00 0.00 0.00 175.10 175.34 2pk8 s ILE 76 N 0.99 1.26 -0.53 2.22 -4.36 0.42 -1.22 121.20 119.99 2pk8 s ILE 76 Ca 0.52 -1.82 -0.18 0.00 -0.26 0.00 0.00 60.65 58.91 2pk8 s ILE 76 Cb -0.21 -1.62 0.09 0.00 1.25 0.00 0.00 42.46 41.97 2pk8 s ILE 76 CO 0.28 -0.53 0.58 -0.62 0.24 0.00 0.00 174.94 174.89 2pk8 s ASP 77 N -2.69 6.19 0.48 4.36 -1.08 -0.31 -1.89 116.67 121.74 2pk8 s ASP 77 Ca 0.11 -1.35 0.30 0.00 -0.52 0.00 0.00 52.55 51.09 2pk8 s ASP 77 Cb -0.03 -2.25 1.10 0.00 -1.46 0.00 0.00 42.92 40.28 2pk8 s ASP 77 CO 0.02 -0.91 1.87 0.77 0.52 0.00 0.00 175.17 177.45 2pk8 h SER 78 N 8.98 0.00 -0.08 -0.34 4.64 -1.87 -0.62 113.55 124.26 2pk8 h SER 78 Ca -0.29 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 60.87 2pk8 h SER 78 Cb 1.10 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.18 2pk8 h SER 78 CO 1.01 0.00 -0.52 0.50 -0.87 0.00 0.00 176.83 176.95 2pk8 h LYS 79 N 0.00 0.66 -0.16 4.77 3.64 -1.93 -3.31 116.57 120.24 2pk8 h LYS 79 Ca 0.00 -0.40 0.00 0.00 -1.27 0.00 0.00 60.65 58.98 2pk8 h LYS 79 Cb 0.60 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.46 2pk8 h LYS 79 CO 0.00 1.02 0.00 1.33 -2.27 0.00 0.00 179.45 179.53 2pk8 n VAL 80 N -3.99 0.40 -1.69 2.00 0.24 -1.08 -4.94 118.33 109.27 2pk8 n VAL 80 Ca -0.03 -0.70 -0.44 0.00 -2.04 0.00 0.00 64.34 61.14 2pk8 n VAL 80 Cb 0.60 0.95 -0.03 0.00 -1.47 0.00 0.00 33.84 33.88 2pk8 n VAL 80 CO 0.00 0.00 0.00 -0.11 -2.14 0.00 0.00 176.83 174.58 2pk8 n LEU 81 N 0.64 3.79 0.00 1.34 7.94 -0.26 -0.98 117.00 129.47 2pk8 n LEU 81 Ca 0.09 1.03 0.00 0.00 -1.11 0.00 0.00 56.01 56.02 2pk8 n LEU 81 Cb 0.35 -1.51 0.00 0.00 0.53 0.00 0.00 43.42 42.79 2pk8 n LEU 81 CO 0.08 0.06 0.00 0.61 -1.11 0.00 0.00 177.39 177.03 2pk8 n GLY 82 N 4.00 1.51 0.05 -3.96 0.00 -1.26 -4.81 105.19 100.73 2pk8 n GLY 82 Ca 0.18 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.13 2pk8 n GLY 82 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2pk8 n LEU 83 N 0.00 1.52 -4.00 0.99 4.77 -0.15 -4.97 117.00 115.17 2pk8 n LEU 83 Ca 0.00 -0.03 -0.29 0.00 -0.03 0.00 0.00 56.01 55.66 2pk8 n LEU 83 Cb 0.00 -0.10 -0.17 0.00 -2.33 0.00 0.00 43.42 40.82 2pk8 n LEU 83 CO 0.00 0.48 -0.47 -0.69 -1.33 0.00 0.00 177.39 175.37 2pk8 s VAL 84 N -2.24 1.38 0.45 4.08 1.01 -0.80 -5.12 120.40 119.15 2pk8 s VAL 84 Ca -0.11 -0.53 -0.25 0.00 0.00 0.00 0.00 61.98 61.09 2pk8 s VAL 84 Cb 0.04 -1.31 -0.09 0.00 0.00 0.00 0.00 36.38 35.02 2pk8 s VAL 84 CO 0.34 0.42 1.40 -2.65 0.00 0.00 0.00 175.10 174.61 2pk8 n PRO 85 N 4.65 2.18 -0.10 2.72 -0.02 -1.26 -3.19 135.00 139.97 2pk8 n PRO 85 Ca -0.16 0.78 0.00 0.00 -2.02 0.00 0.00 63.50 62.09 2pk8 n PRO 85 Cb 0.50 -2.58 0.00 0.00 -0.02 0.00 0.00 33.50 31.40 2pk8 n PRO 85 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2pk8 n GLY 86 N 0.63 0.77 0.05 -1.23 0.00 -1.26 -4.96 105.19 99.19 2pk8 n GLY 86 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.08 2pk8 n GLY 86 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pk8 n ALA 87 N -1.71 2.50 -3.12 4.61 0.00 -1.19 -4.77 120.51 116.82 2pk8 n ALA 87 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.31 2pk8 n ALA 87 Cb 0.00 -1.00 -0.14 0.00 0.00 0.00 0.00 19.45 18.31 2pk8 n ALA 87 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2pk8 s ALA 88 N -1.91 -0.04 -0.06 0.00 0.00 -1.26 -1.16 121.76 117.32 2pk8 s ALA 88 Ca 0.00 0.15 -0.01 0.00 0.00 0.00 0.00 51.96 52.10 2pk8 s ALA 88 Cb 0.00 -0.10 0.03 0.00 0.00 0.00 0.00 23.12 23.04 2pk8 s ALA 88 CO 0.00 -0.04 0.01 0.15 0.00 0.00 0.00 175.76 175.88 2pk8 s LYS 89 N 0.29 0.50 0.14 0.00 -0.14 -0.35 -4.98 119.74 115.20 2pk8 s LYS 89 Ca -0.02 0.14 -0.16 0.00 -1.36 0.00 0.00 55.97 54.57 2pk8 s LYS 89 Cb -0.03 -0.88 -0.07 0.00 -1.68 0.00 0.00 37.83 35.17 2pk8 s LYS 89 CO -0.01 -0.29 0.56 0.50 -0.76 0.00 0.00 175.35 175.35 2pk8 s ARG 90 N 1.93 4.04 0.06 1.68 3.52 -1.26 -0.57 118.95 128.34 2pk8 s ARG 90 Ca 0.04 0.56 0.04 0.00 -0.13 0.00 0.00 55.73 56.23 2pk8 s ARG 90 Cb -0.12 -2.98 -0.03 0.00 -1.56 0.00 0.00 34.95 30.26 2pk8 s ARG 90 CO -0.05 0.50 -0.11 0.96 -0.81 0.00 0.00 175.30 175.80 2pk8 s ILE 91 N -1.41 0.82 -0.25 4.11 -4.36 0.11 -4.99 121.20 115.23 2pk8 s ILE 91 Ca 0.37 -1.25 -0.18 0.00 -0.26 0.00 0.00 60.65 59.32 2pk8 s ILE 91 Cb -0.16 -0.90 -0.03 0.00 1.25 0.00 0.00 42.46 42.62 2pk8 s ILE 91 CO 0.19 -0.35 0.51 -0.75 0.24 0.00 0.00 174.94 174.79 2pk8 s LYS 92 N -1.83 4.08 -0.18 0.37 2.20 -1.26 -0.73 119.74 122.39 2pk8 s LYS 92 Ca -0.05 0.33 -0.17 0.00 -0.36 0.00 0.00 55.97 55.73 2pk8 s LYS 92 Cb -0.09 -3.64 -0.22 0.00 -1.51 0.00 0.00 37.83 32.37 2pk8 s LYS 92 CO 0.01 -0.33 0.27 0.82 -0.36 0.00 0.00 175.35 175.76 2pk8 h ILE 93 N 5.37 0.82 -3.95 5.43 1.08 -1.28 -3.47 117.51 121.51 2pk8 h ILE 93 Ca -0.29 -2.24 -0.50 0.00 -0.39 0.00 0.00 64.86 61.44 2pk8 h ILE 93 Cb 1.14 2.32 0.04 0.00 -3.07 0.00 0.00 36.82 37.25 2pk8 h ILE 93 CO 0.72 0.51 0.47 0.27 -0.69 0.00 0.00 178.15 179.43 2pk8 s ILE 94 N -2.43 3.33 0.00 -0.67 -4.36 -0.89 -5.02 121.20 111.16 2pk8 s ILE 94 Ca -0.27 1.08 0.00 0.00 -0.26 0.00 0.00 60.65 61.20 2pk8 s ILE 94 Cb 0.06 -3.59 0.00 0.00 1.25 0.00 0.00 42.46 40.18 2pk8 s ILE 94 CO 0.65 0.07 0.00 0.29 0.24 0.00 0.00 174.94 176.19