#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh1 s ILE 3 N 0.00 2.07 0.10 0.52 -0.00 -1.26 -5.09 121.20 117.54 2wh1 s ILE 3 Ca 0.00 -1.37 -0.31 0.00 -0.00 0.00 0.00 60.65 58.98 2wh1 s ILE 3 Cb 0.00 -2.09 -0.08 0.00 -0.00 0.00 0.00 42.46 40.29 2wh1 s ILE 3 CO 0.00 0.15 1.46 0.42 -0.00 0.00 0.00 174.94 176.97 2wh1 s THR 4 N 1.19 3.21 0.66 8.37 -4.23 -1.26 -4.86 115.64 118.73 2wh1 s THR 4 Ca -0.04 0.81 0.27 0.00 -1.18 0.00 0.00 61.69 61.55 2wh1 s THR 4 Cb -0.18 -3.52 0.27 0.00 1.34 0.00 0.00 72.50 70.42 2wh1 s THR 4 CO -0.08 0.04 1.82 0.07 -0.54 0.00 0.00 174.62 175.94 2wh1 h LYS 5 N 7.20 0.00 0.00 3.99 2.10 -1.99 0.69 116.57 128.55 2wh1 h LYS 5 Ca -0.42 0.00 -0.13 0.00 -2.00 0.00 0.00 60.65 58.11 2wh1 h LYS 5 Cb 1.20 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 32.51 2wh1 h LYS 5 CO 0.89 0.00 -0.83 0.93 -2.00 0.00 0.00 179.45 178.44 2wh1 h GLU 6 N 0.00 0.00 0.00 0.07 5.08 -2.01 -2.94 114.58 114.78 2wh1 h GLU 6 Ca 0.01 0.00 -0.18 0.00 -1.00 0.00 0.00 59.36 58.19 2wh1 h GLU 6 Cb 0.83 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.05 2wh1 h GLU 6 CO -0.00 0.43 -0.93 1.49 -1.00 0.00 0.00 179.01 179.00 2wh1 h GLU 7 N 0.00 0.00 -0.07 2.33 4.81 -0.02 -3.18 114.58 118.45 2wh1 h GLU 7 Ca -0.06 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.16 2wh1 h GLU 7 Cb 1.45 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.83 2wh1 h GLU 7 CO 0.06 0.80 -0.01 -0.22 -0.73 0.00 0.00 179.01 178.91 2wh1 h LYS 8 N 0.00 0.14 -0.32 1.92 3.64 -1.31 -3.05 116.57 117.59 2wh1 h LYS 8 Ca -0.03 -0.05 0.07 0.00 -1.27 0.00 0.00 60.65 59.37 2wh1 h LYS 8 Cb 1.67 -0.01 -0.07 0.00 -0.41 0.00 0.00 32.23 33.42 2wh1 h LYS 8 CO 0.11 0.43 -0.12 1.96 -2.27 0.00 0.00 179.45 179.56 2wh1 h GLN 9 N -0.17 -0.05 -0.93 1.90 1.08 -1.58 0.43 115.11 115.78 2wh1 h GLN 9 Ca 0.02 0.00 0.26 0.00 -1.45 0.00 0.00 58.65 57.48 2wh1 h GLN 9 Cb 0.38 0.01 -0.17 0.00 -0.05 0.00 0.00 27.48 27.65 2wh1 h GLN 9 CO 0.01 -0.03 0.12 -0.22 -0.95 0.00 0.00 178.83 177.75 2wh1 h LYS 10 N -0.05 0.07 0.92 1.46 1.63 -1.51 0.51 116.57 119.60 2wh1 h LYS 10 Ca 0.16 -0.00 -0.04 0.00 -0.85 0.00 0.00 60.65 59.91 2wh1 h LYS 10 Cb 0.30 -0.02 0.01 0.00 -0.60 0.00 0.00 32.23 31.92 2wh1 h LYS 10 CO -0.36 0.05 -0.45 0.28 -3.45 0.00 0.00 179.45 175.52 2wh1 h VAL 11 N 0.07 0.00 -0.84 2.00 2.07 -0.83 -1.25 116.25 117.47 2wh1 h VAL 11 Ca 0.58 0.00 0.13 0.00 0.82 0.00 0.00 66.70 68.23 2wh1 h VAL 11 Cb 1.21 0.00 -0.14 0.00 -1.52 0.00 0.00 31.29 30.84 2wh1 h VAL 11 CO -0.81 0.00 -0.40 0.40 0.02 0.00 0.00 177.57 176.78 2wh1 h ILE 12 N -1.25 0.05 0.00 4.57 2.04 -0.32 0.68 117.51 123.29 2wh1 h ILE 12 Ca -0.13 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.71 2wh1 h ILE 12 Cb 0.96 0.05 -0.00 0.00 -0.74 0.00 0.00 36.82 37.09 2wh1 h ILE 12 CO 0.20 0.00 -0.13 1.56 0.00 0.00 0.00 178.15 179.78 2wh1 h GLN 13 N -0.07 0.00 -0.71 2.37 4.20 -1.21 -1.73 115.11 117.96 2wh1 h GLN 13 Ca 0.28 0.00 0.08 0.00 0.06 0.00 0.00 58.65 59.07 2wh1 h GLN 13 Cb 0.57 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 28.30 2wh1 h GLN 13 CO -0.87 0.13 0.47 1.49 -0.67 0.00 0.00 178.83 179.38 2wh1 h GLU 14 N 0.00 0.64 0.00 1.46 4.57 0.16 -3.43 114.58 117.98 2wh1 h GLU 14 Ca -0.00 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.14 2wh1 h GLU 14 Cb 0.23 -0.14 0.00 0.00 -0.16 0.00 0.00 28.75 28.68 2wh1 h GLU 14 CO 0.02 0.42 0.00 1.19 -1.18 0.00 0.00 179.01 179.46 2wh1 n PHE 15 N -4.49 0.00 -2.36 0.92 3.01 -0.67 -5.10 117.46 108.77 2wh1 n PHE 15 Ca 0.11 0.00 -0.01 0.00 1.01 0.00 0.00 57.45 58.57 2wh1 n PHE 15 Cb 0.29 0.00 -0.01 0.00 -0.01 0.00 0.00 39.48 39.76 2wh1 n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2wh1 n ALA 16 N -3.00 -2.06 -0.41 4.37 0.00 -1.12 -4.62 120.51 113.67 2wh1 n ALA 16 Ca 0.00 0.65 0.39 0.00 0.00 0.00 0.00 53.44 54.48 2wh1 n ALA 16 Cb 0.00 -1.73 0.65 0.00 0.00 0.00 0.00 19.45 18.37 2wh1 n ALA 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wh1 h ARG 17 N 4.28 0.00 -3.08 0.00 2.47 -1.91 -3.41 114.38 112.73 2wh1 h ARG 17 Ca -0.06 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.66 2wh1 h ARG 17 Cb 0.14 0.00 -0.10 0.00 -1.65 0.00 0.00 29.97 28.37 2wh1 h ARG 17 CO 0.00 0.00 0.17 -0.59 0.56 0.00 0.00 179.97 180.11 2wh1 s PHE 18 N -4.68 -0.33 0.29 3.04 -0.12 -1.26 -5.13 117.98 109.78 2wh1 s PHE 18 Ca -0.04 0.02 -0.26 0.00 -0.05 0.00 0.00 56.93 56.60 2wh1 s PHE 18 Cb 0.20 0.55 -0.15 0.00 -0.63 0.00 0.00 43.02 42.99 2wh1 s PHE 18 CO 0.69 -0.97 0.58 -2.30 -0.05 0.00 0.00 175.22 173.17 2wh1 n PRO 19 N -0.39 0.42 0.00 1.99 -0.02 -1.26 -3.47 135.00 132.27 2wh1 n PRO 19 Ca -0.12 0.15 0.00 0.00 -2.02 0.00 0.00 63.50 61.51 2wh1 n PRO 19 Cb 0.63 -1.29 0.00 0.00 -0.02 0.00 0.00 33.50 32.82 2wh1 n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2wh1 n GLY 20 N 1.82 1.72 3.79 -1.23 0.00 -1.26 -4.90 105.19 105.13 2wh1 n GLY 20 Ca 0.14 -0.11 -0.27 0.00 0.00 0.00 0.00 46.02 45.78 2wh1 n GLY 20 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2wh1 n ASP 21 N 9.05 -4.94 0.28 1.61 4.64 -1.23 -4.82 116.55 121.14 2wh1 n ASP 21 Ca 0.00 -0.97 0.17 0.00 -1.38 0.00 0.00 54.79 52.61 2wh1 n ASP 21 Cb 0.00 -1.96 0.72 0.00 -1.04 0.00 0.00 41.12 38.84 2wh1 n ASP 21 CO 0.00 0.00 0.00 0.71 -0.82 0.00 0.00 177.20 177.09 2wh1 h THR 22 N -0.68 0.13 -0.31 5.18 1.35 -1.91 -3.44 112.91 113.23 2wh1 h THR 22 Ca -0.61 -0.54 0.00 0.00 -0.55 0.00 0.00 66.41 64.71 2wh1 h THR 22 Cb 1.37 1.47 0.00 0.00 -1.73 0.00 0.00 68.15 69.27 2wh1 h THR 22 CO 0.39 0.04 0.00 0.61 -0.25 0.00 0.00 175.52 176.31 2wh1 n GLY 23 N -0.14 2.83 0.00 5.82 0.00 -1.26 -4.94 105.19 107.50 2wh1 n GLY 23 Ca -0.00 -1.76 0.00 0.00 0.00 0.00 0.00 46.02 44.26 2wh1 n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2wh1 n SER 24 N 0.00 0.00 0.00 1.61 2.88 -1.26 -4.59 113.62 112.26 2wh1 n SER 24 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 2wh1 n SER 24 Cb 0.00 0.07 0.00 0.00 -0.75 0.00 0.00 64.21 63.53 2wh1 n SER 24 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22 2wh1 n THR 25 N 0.18 0.00 -0.21 2.46 -1.04 -1.26 -1.82 114.28 112.59 2wh1 n THR 25 Ca 0.00 0.86 0.26 0.00 -2.04 0.00 0.00 64.05 63.13 2wh1 n THR 25 Cb 0.00 -1.65 0.40 0.00 -1.82 0.00 0.00 70.33 67.25 2wh1 n THR 25 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 2wh1 n GLU 26 N -1.01 0.01 -0.06 -2.82 1.02 -1.26 -0.28 120.64 116.24 2wh1 n GLU 26 Ca 0.00 0.92 -0.02 0.00 -0.02 0.00 0.00 57.16 58.04 2wh1 n GLU 26 Cb 0.00 -2.27 -0.01 0.00 -0.02 0.00 0.00 31.44 29.14 2wh1 n GLU 26 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 2wh1 h VAL 27 N 0.00 0.00 -1.22 2.62 2.07 -1.80 -3.09 116.25 114.82 2wh1 h VAL 27 Ca 0.46 -0.97 0.35 0.00 0.82 0.00 0.00 66.70 67.36 2wh1 h VAL 27 Cb 2.66 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 32.38 2wh1 h VAL 27 CO -0.00 0.00 0.99 1.56 0.02 0.00 0.00 177.57 180.14 2wh1 h GLN 28 N -0.97 0.00 0.16 1.57 4.20 0.15 0.17 115.11 120.39 2wh1 h GLN 28 Ca 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 2wh1 h GLN 28 Cb 0.20 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.98 2wh1 h GLN 28 CO 0.00 0.00 -0.08 0.28 -0.67 0.00 0.00 178.83 178.36 2wh1 h VAL 29 N 0.00 0.00 -0.57 -0.54 2.07 -1.50 -2.55 116.25 113.16 2wh1 h VAL 29 Ca 0.58 -0.37 0.11 0.00 0.82 0.00 0.00 66.70 67.84 2wh1 h VAL 29 Cb 2.56 0.00 -0.11 0.00 -1.52 0.00 0.00 31.29 32.21 2wh1 h VAL 29 CO -0.01 0.00 -0.27 0.00 0.02 0.00 0.00 177.57 177.31 2wh1 h ALA 30 N -1.53 0.10 -0.62 1.67 0.00 -1.03 0.85 119.26 118.70 2wh1 h ALA 30 Ca -0.02 0.18 0.18 0.00 0.00 0.00 0.00 54.91 55.25 2wh1 h ALA 30 Cb 0.16 0.67 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 2wh1 h ALA 30 CO 0.04 -0.60 0.45 1.25 0.00 0.00 0.00 179.25 180.39 2wh1 h LEU 31 N -0.12 0.00 0.00 0.00 5.85 -0.86 -1.15 115.31 119.02 2wh1 h LEU 31 Ca 0.25 0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.94 2wh1 h LEU 31 Cb 0.52 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.55 2wh1 h LEU 31 CO -0.65 0.00 -0.23 -0.07 -0.34 0.00 0.00 178.44 177.15 2wh1 h LEU 32 N 0.00 0.00 -0.81 2.25 3.38 0.75 -3.08 115.31 117.79 2wh1 h LEU 32 Ca 0.29 -0.31 0.28 0.00 0.09 0.00 0.00 57.88 58.24 2wh1 h LEU 32 Cb 1.19 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.79 2wh1 h LEU 32 CO -0.00 0.78 0.24 0.41 0.09 0.00 0.00 178.44 179.95 2wh1 n THR 33 N -4.67 -0.34 0.13 0.22 -1.04 0.23 0.17 114.28 108.98 2wh1 n THR 33 Ca -0.07 1.71 -0.13 0.00 -2.04 0.00 0.00 64.05 63.51 2wh1 n THR 33 Cb 0.24 -2.64 -0.08 0.00 -1.82 0.00 0.00 70.33 66.04 2wh1 n THR 33 CO 0.00 0.00 0.00 0.25 -0.64 0.00 0.00 175.07 174.68 2wh1 h LEU 34 N 0.00 -0.29 -1.76 -4.42 6.46 -1.35 -2.04 115.31 111.92 2wh1 h LEU 34 Ca 0.59 -0.20 0.09 0.00 -0.12 0.00 0.00 57.88 58.24 2wh1 h LEU 34 Cb 1.43 0.07 -0.03 0.00 -0.73 0.00 0.00 40.66 41.41 2wh1 h LEU 34 CO -0.69 0.07 0.34 0.03 -0.62 0.00 0.00 178.44 177.57 2wh1 h ARG 35 N -0.67 0.27 0.48 1.25 3.08 0.19 -2.09 114.38 116.89 2wh1 h ARG 35 Ca -0.03 -0.02 -0.02 0.00 0.07 0.00 0.00 59.98 59.98 2wh1 h ARG 35 Cb 0.47 -0.06 0.00 0.00 0.08 0.00 0.00 29.97 30.46 2wh1 h ARG 35 CO 0.06 0.18 -0.23 0.82 -1.07 0.00 0.00 179.97 179.72 2wh1 h ILE 36 N 0.28 0.00 -0.95 2.04 2.04 0.84 -2.70 117.51 119.06 2wh1 h ILE 36 Ca 0.23 -0.13 0.17 0.00 1.00 0.00 0.00 64.86 66.12 2wh1 h ILE 36 Cb 0.54 0.00 -0.08 0.00 -0.74 0.00 0.00 36.82 36.53 2wh1 h ILE 36 CO -0.05 0.00 0.60 0.78 0.00 0.00 0.00 178.15 179.49 2wh1 h ASN 37 N -0.78 0.70 0.28 1.72 -0.26 -1.18 0.68 115.58 116.74 2wh1 h ASN 37 Ca -0.07 0.06 -0.01 0.00 -0.56 0.00 0.00 56.30 55.72 2wh1 h ASN 37 Cb 0.50 -0.07 -0.01 0.00 -1.06 0.00 0.00 38.32 37.68 2wh1 h ASN 37 CO 0.11 0.31 -0.21 0.03 -1.06 0.00 0.00 177.43 176.61 2wh1 h ARG 38 N 0.72 -0.45 -0.51 0.81 2.47 -1.42 0.12 114.38 116.12 2wh1 h ARG 38 Ca 0.51 0.03 0.09 0.00 -1.26 0.00 0.00 59.98 59.34 2wh1 h ARG 38 Cb 0.83 0.10 -0.10 0.00 -1.65 0.00 0.00 29.97 29.15 2wh1 h ARG 38 CO -0.27 -0.30 -0.40 1.25 0.56 0.00 0.00 179.97 180.81 2wh1 h LEU 39 N -0.47 -1.35 -0.11 3.04 7.12 -1.04 -1.24 115.31 121.25 2wh1 h LEU 39 Ca -0.04 0.23 0.02 0.00 0.13 0.00 0.00 57.88 58.22 2wh1 h LEU 39 Cb 0.39 0.62 -0.04 0.00 -0.53 0.00 0.00 40.66 41.10 2wh1 h LEU 39 CO 0.01 -0.34 -0.35 -1.28 -0.13 0.00 0.00 178.44 176.36 2wh1 h SER 40 N -0.24 -1.11 -1.27 1.25 0.87 -0.81 0.25 113.55 112.50 2wh1 h SER 40 Ca 0.18 0.13 0.44 0.00 -1.23 0.00 0.00 61.79 61.32 2wh1 h SER 40 Cb 0.56 0.44 -0.14 0.00 -0.44 0.00 0.00 62.40 62.82 2wh1 h SER 40 CO -0.64 -0.30 0.79 -0.08 -0.53 0.00 0.00 176.83 176.07 2wh1 h GLU 41 N -0.35 0.05 0.33 2.24 4.57 -0.09 0.76 114.58 122.08 2wh1 h GLU 41 Ca 0.02 -0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 58.18 2wh1 h GLU 41 Cb 0.42 -0.01 0.00 0.00 -0.16 0.00 0.00 28.75 29.01 2wh1 h GLU 41 CO -0.29 0.03 -0.16 1.25 -1.18 0.00 0.00 179.01 178.66 2wh1 h HIS 42 N 0.05 -0.41 -0.39 0.92 2.76 0.47 -3.20 115.15 115.35 2wh1 h HIS 42 Ca 0.85 -0.01 0.05 0.00 -2.20 0.00 0.00 60.37 59.05 2wh1 h HIS 42 Cb 2.57 0.14 -0.02 0.00 1.55 0.00 0.00 27.41 31.64 2wh1 h HIS 42 CO -0.01 -0.07 0.27 -0.07 -1.30 0.00 0.00 177.93 176.75 2wh1 h LEU 43 N -0.94 0.29 0.00 0.26 3.38 0.28 0.14 115.31 118.73 2wh1 h LEU 43 Ca -0.05 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.92 2wh1 h LEU 43 Cb 0.52 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.20 2wh1 h LEU 43 CO 0.07 0.20 0.09 1.17 0.09 0.00 0.00 178.44 180.06 2wh1 n LYS 44 N -4.48 0.00 0.05 1.13 4.81 0.22 -2.36 118.16 117.53 2wh1 n LYS 44 Ca 0.05 0.28 0.00 0.00 -0.87 0.00 0.00 58.31 57.77 2wh1 n LYS 44 Cb 0.22 -1.59 0.00 0.00 0.02 0.00 0.00 35.03 33.67 2wh1 n LYS 44 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 2wh1 n VAL 45 N -1.25 0.96 -1.22 3.15 0.31 0.40 -4.80 118.33 115.88 2wh1 n VAL 45 Ca 0.00 0.32 -0.25 0.00 -0.01 0.00 0.00 64.34 64.39 2wh1 n VAL 45 Cb 0.09 -1.40 -0.10 0.00 -0.91 0.00 0.00 33.84 31.52 2wh1 n VAL 45 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 2wh1 n HIS 46 N -3.36 1.23 -0.31 3.52 8.25 -0.57 -4.68 115.22 119.30 2wh1 n HIS 46 Ca 0.00 -2.24 0.34 0.00 -0.26 0.00 0.00 57.72 55.56 2wh1 n HIS 46 Cb 0.00 -1.95 0.64 0.00 1.12 0.00 0.00 29.99 29.80 2wh1 n HIS 46 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 2wh1 h LYS 47 N 3.88 0.00 0.00 -0.41 1.57 -1.74 0.84 116.57 120.70 2wh1 h LYS 47 Ca 0.51 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.27 2wh1 h LYS 47 Cb 0.90 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.21 2wh1 h LYS 47 CO 0.97 0.00 -0.06 0.87 -0.57 0.00 0.00 179.45 180.66 2wh1 h LYS 48 N 0.00 0.00 -5.14 3.15 1.79 -1.88 -3.39 116.57 111.11 2wh1 h LYS 48 Ca 0.57 0.00 -0.46 0.00 -2.18 0.00 0.00 60.65 58.58 2wh1 h LYS 48 Cb 2.74 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 33.38 2wh1 h LYS 48 CO -0.01 0.06 1.54 -3.47 -1.08 0.00 0.00 179.45 176.49 2wh1 n ASP 49 N -3.14 2.95 -0.16 0.86 -0.08 0.29 -4.67 116.55 112.59 2wh1 n ASP 49 Ca 0.02 -2.70 -0.09 0.00 -1.51 0.00 0.00 54.79 50.51 2wh1 n ASP 49 Cb 0.42 -1.52 0.00 0.00 2.34 0.00 0.00 41.12 42.36 2wh1 n ASP 49 CO 0.00 0.00 0.00 0.45 0.12 0.00 0.00 177.20 177.77 2wh1 h HIS 50 N 9.00 0.79 0.35 -0.67 3.86 -1.84 -3.00 115.15 123.63 2wh1 h HIS 50 Ca 0.30 -0.09 -0.01 0.00 -1.16 0.00 0.00 60.37 59.41 2wh1 h HIS 50 Cb 0.84 -0.22 -0.03 0.00 1.06 0.00 0.00 27.41 29.06 2wh1 h HIS 50 CO 1.23 0.71 -0.46 0.45 0.86 0.00 0.00 177.93 180.72 2wh1 h HIS 51 N 0.63 -1.31 -0.75 2.45 3.86 -1.98 -0.48 115.15 117.58 2wh1 h HIS 51 Ca 0.15 0.02 0.22 0.00 -1.16 0.00 0.00 60.37 59.59 2wh1 h HIS 51 Cb 0.32 0.52 -0.03 0.00 1.06 0.00 0.00 27.41 29.28 2wh1 h HIS 51 CO 0.02 -0.59 0.61 0.77 0.86 0.00 0.00 177.93 179.61 2wh1 h SER 52 N -0.84 0.00 -0.07 2.45 0.02 -1.96 0.23 113.55 113.37 2wh1 h SER 52 Ca -0.04 0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 60.83 2wh1 h SER 52 Cb 0.76 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.28 2wh1 h SER 52 CO -0.12 0.00 -0.17 -0.74 -1.14 0.00 0.00 176.83 174.67 2wh1 h HIS 53 N 0.00 0.47 0.07 3.45 6.17 -0.95 -2.96 115.15 121.40 2wh1 h HIS 53 Ca 0.36 -0.08 -0.00 0.00 0.71 0.00 0.00 60.37 61.36 2wh1 h HIS 53 Cb 1.58 -0.12 0.00 0.00 2.52 0.00 0.00 27.41 31.39 2wh1 h HIS 53 CO 0.00 0.58 -0.03 -0.09 0.71 0.00 0.00 177.93 179.10 2wh1 h ARG 54 N 0.40 -0.09 -0.75 5.26 2.43 -0.08 -1.85 114.38 119.70 2wh1 h ARG 54 Ca 0.07 0.01 0.16 0.00 -0.81 0.00 0.00 59.98 59.41 2wh1 h ARG 54 Cb 0.53 0.02 -0.11 0.00 -0.42 0.00 0.00 29.97 29.99 2wh1 h ARG 54 CO 0.03 0.01 0.23 0.78 -1.51 0.00 0.00 179.97 179.52 2wh1 h GLY 55 N -0.17 1.10 0.15 2.80 0.00 -1.54 0.75 103.07 106.17 2wh1 h GLY 55 Ca -0.01 -0.08 0.07 0.00 0.00 0.00 0.00 47.33 47.31 2wh1 h GLY 55 CO 0.02 -0.17 -0.21 -2.00 0.00 0.00 0.00 176.54 174.17 2wh1 h LEU 56 N 0.33 -0.70 -0.91 3.11 5.85 -1.20 0.41 115.31 122.21 2wh1 h LEU 56 Ca 0.43 0.14 0.10 0.00 0.84 0.00 0.00 57.88 59.38 2wh1 h LEU 56 Cb 0.71 0.34 -0.07 0.00 0.37 0.00 0.00 40.66 42.01 2wh1 h LEU 56 CO -0.48 -0.25 0.55 -0.07 -0.34 0.00 0.00 178.44 177.86 2wh1 h LEU 57 N -0.20 0.82 0.44 2.25 3.38 -0.17 -1.44 115.31 120.40 2wh1 h LEU 57 Ca 0.15 0.04 -0.02 0.00 0.09 0.00 0.00 57.88 58.14 2wh1 h LEU 57 Cb 0.43 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.06 2wh1 h LEU 57 CO -0.39 0.47 -0.21 0.24 0.09 0.00 0.00 178.44 178.64 2wh1 h MET 58 N 0.93 -0.57 -0.90 1.13 2.86 0.28 -1.41 114.93 117.25 2wh1 h MET 58 Ca 0.43 0.04 0.21 0.00 -2.06 0.00 0.00 59.70 58.32 2wh1 h MET 58 Cb 0.36 0.13 -0.12 0.00 0.06 0.00 0.00 31.60 32.03 2wh1 h MET 58 CO -0.23 -0.32 0.42 0.52 1.06 0.00 0.00 176.91 178.35 2wh1 h MET 59 N -0.70 0.45 -0.08 1.72 2.86 0.31 0.17 114.93 119.65 2wh1 h MET 59 Ca -0.06 -0.03 -0.21 0.00 -2.06 0.00 0.00 59.70 57.35 2wh1 h MET 59 Cb 0.51 -0.10 0.00 0.00 0.06 0.00 0.00 31.60 32.07 2wh1 h MET 59 CO 0.10 0.30 -0.80 0.28 1.06 0.00 0.00 176.91 177.85 2wh1 h VAL 60 N 0.46 1.35 0.26 -2.22 2.07 -1.15 -1.67 116.25 115.35 2wh1 h VAL 60 Ca 0.55 -2.16 -0.01 0.00 0.82 0.00 0.00 66.70 65.89 2wh1 h VAL 60 Cb 0.99 2.15 0.00 0.00 -1.52 0.00 0.00 31.29 32.91 2wh1 h VAL 60 CO -0.49 0.66 -0.13 1.23 0.02 0.00 0.00 177.57 178.86 2wh1 h GLY 61 N 1.04 -0.37 0.02 2.17 0.00 0.01 0.33 103.07 106.26 2wh1 h GLY 61 Ca -0.05 0.14 0.13 0.00 0.00 0.00 0.00 47.33 47.54 2wh1 h GLY 61 CO 0.15 -0.13 0.05 -1.61 0.00 0.00 0.00 176.54 174.99 2wh1 h GLN 62 N -0.37 0.16 -0.58 4.80 5.75 -0.73 0.48 115.11 124.62 2wh1 h GLN 62 Ca -0.04 -0.01 -0.05 0.00 -0.15 0.00 0.00 58.65 58.40 2wh1 h GLN 62 Cb 0.28 -0.04 -0.03 0.00 1.07 0.00 0.00 27.48 28.77 2wh1 h GLN 62 CO 0.06 0.11 0.15 -0.09 -2.65 0.00 0.00 178.83 176.40 2wh1 h ARG 63 N 0.16 0.89 -0.40 1.69 2.43 -0.90 -2.35 114.38 115.91 2wh1 h ARG 63 Ca 0.32 -0.19 0.06 0.00 -0.81 0.00 0.00 59.98 59.37 2wh1 h ARG 63 Cb 0.52 -0.13 -0.05 0.00 -0.42 0.00 0.00 29.97 29.88 2wh1 h ARG 63 CO -0.49 0.79 0.07 -0.09 -1.51 0.00 0.00 179.97 178.75 2wh1 h ARG 64 N 0.86 0.19 0.56 0.20 2.43 0.39 0.39 114.38 119.40 2wh1 h ARG 64 Ca 0.19 -0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.32 2wh1 h ARG 64 Cb 0.30 -0.04 -0.00 0.00 -0.42 0.00 0.00 29.97 29.81 2wh1 h ARG 64 CO -0.00 0.13 -0.32 0.00 -1.51 0.00 0.00 179.97 178.26 2wh1 h ARG 65 N 0.20 -0.79 -0.72 0.20 -0.00 -0.59 -0.03 114.38 112.65 2wh1 h ARG 65 Ca 0.19 0.05 0.14 0.00 -0.50 0.00 0.00 59.98 59.87 2wh1 h ARG 65 Cb 0.23 0.18 -0.14 0.00 0.00 0.00 0.00 29.97 30.25 2wh1 h ARG 65 CO -0.26 -0.53 -0.21 -0.07 0.00 0.00 0.00 179.97 178.91 2wh1 h LEU 66 N -0.82 -0.78 -0.35 3.04 4.07 -1.29 0.29 115.31 119.48 2wh1 h LEU 66 Ca -0.08 0.22 0.03 0.00 0.08 0.00 0.00 57.88 58.14 2wh1 h LEU 66 Cb 0.65 0.48 -0.03 0.00 1.08 0.00 0.00 40.66 42.84 2wh1 h LEU 66 CO 0.09 -0.25 0.17 -0.07 -1.08 0.00 0.00 178.44 177.29 2wh1 h LEU 67 N -0.03 0.24 -0.94 1.67 3.38 -0.81 -0.45 115.31 118.38 2wh1 h LEU 67 Ca 0.34 0.02 -0.03 0.00 0.09 0.00 0.00 57.88 58.30 2wh1 h LEU 67 Cb 0.54 -0.02 -0.04 0.00 0.09 0.00 0.00 40.66 41.23 2wh1 h LEU 67 CO -0.75 0.18 0.38 -0.09 0.09 0.00 0.00 178.44 178.24 2wh1 h ARG 68 N 0.35 1.14 0.72 1.13 2.43 0.10 -2.39 114.38 117.86 2wh1 h ARG 68 Ca 0.15 -0.16 -0.04 0.00 -0.81 0.00 0.00 59.98 59.12 2wh1 h ARG 68 Cb 0.07 -0.21 0.01 0.00 -0.42 0.00 0.00 29.97 29.42 2wh1 h ARG 68 CO -0.11 0.88 -0.35 -0.92 -1.51 0.00 0.00 179.97 177.96 2wh1 h TYR 69 N 1.13 -0.90 -0.82 2.20 3.20 0.09 -2.51 116.97 119.36 2wh1 h TYR 69 Ca 0.27 -0.02 0.24 0.00 3.14 0.00 0.00 58.73 62.36 2wh1 h TYR 69 Cb 0.12 0.30 -0.03 0.00 1.54 0.00 0.00 36.73 38.65 2wh1 h TYR 69 CO 0.01 -0.56 0.60 1.25 -1.64 0.00 0.00 178.16 177.82 2wh1 h LEU 70 N -0.97 0.00 -0.24 2.82 5.85 -0.93 0.53 115.31 122.38 2wh1 h LEU 70 Ca -0.10 0.00 -0.17 0.00 0.84 0.00 0.00 57.88 58.46 2wh1 h LEU 70 Cb 0.75 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.75 2wh1 h LEU 70 CO 0.16 0.00 -0.79 -0.61 -0.34 0.00 0.00 178.44 176.86 2wh1 h GLN 71 N 0.00 0.00 -0.01 1.25 4.15 -1.09 0.69 115.11 120.10 2wh1 h GLN 71 Ca 0.39 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.81 2wh1 h GLN 71 Cb 1.58 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.27 2wh1 h GLN 71 CO -0.00 0.79 -0.05 -2.13 -1.93 0.00 0.00 178.83 175.51 2wh1 n ARG 72 N -3.44 1.23 -0.02 1.69 0.63 0.10 -3.44 116.66 113.41 2wh1 n ARG 72 Ca 0.00 -0.54 -0.02 0.00 -0.92 0.00 0.00 57.85 56.37 2wh1 n ARG 72 Cb 0.80 -1.49 -0.01 0.00 0.45 0.00 0.00 32.46 32.22 2wh1 n ARG 72 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 2wh1 n GLU 73 N -0.41 0.14 -3.38 -0.14 -0.58 -0.73 -4.96 120.64 110.57 2wh1 n GLU 73 Ca 0.19 0.06 -0.26 0.00 -0.42 0.00 0.00 57.16 56.72 2wh1 n GLU 73 Cb 0.28 -0.65 -0.10 0.00 -0.57 0.00 0.00 31.44 30.40 2wh1 n GLU 73 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 2wh1 s ASP 74 N -4.89 1.67 0.17 1.62 2.15 0.22 -4.96 116.67 112.66 2wh1 s ASP 74 Ca -0.08 -2.72 0.10 0.00 0.43 0.00 0.00 52.55 50.28 2wh1 s ASP 74 Cb 0.01 -0.28 0.53 0.00 -0.30 0.00 0.00 42.92 42.88 2wh1 s ASP 74 CO 0.11 -0.21 1.25 -0.81 -0.17 0.00 0.00 175.17 175.35 2wh1 n PRO 75 N 3.22 0.06 0.00 4.34 -0.04 -1.22 -2.63 135.00 138.73 2wh1 n PRO 75 Ca 0.24 0.53 0.00 0.00 -0.04 0.00 0.00 63.50 64.23 2wh1 n PRO 75 Cb 0.45 -1.80 0.00 0.00 -0.04 0.00 0.00 33.50 32.11 2wh1 n PRO 75 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 2wh1 n GLU 76 N -1.83 0.00 0.00 0.54 4.07 -1.26 -2.50 120.64 119.67 2wh1 n GLU 76 Ca -0.01 0.44 0.11 0.00 -0.06 0.00 0.00 57.16 57.65 2wh1 n GLU 76 Cb 0.10 -1.42 0.66 0.00 -0.06 0.00 0.00 31.44 30.72 2wh1 n GLU 76 CO 0.00 0.00 0.00 2.89 -0.06 0.00 0.00 177.13 179.96 2wh1 n ARG 77 N -1.83 0.79 0.15 5.31 1.85 -1.09 -3.05 116.66 118.79 2wh1 n ARG 77 Ca 0.00 0.00 -0.07 0.00 -1.00 0.00 0.00 57.85 56.78 2wh1 n ARG 77 Cb 0.00 -1.44 -0.03 0.00 -1.05 0.00 0.00 32.46 29.94 2wh1 n ARG 77 CO 0.00 0.00 0.00 -0.92 -0.01 0.00 0.00 177.63 176.70 2wh1 h TYR 78 N 0.00 -0.42 0.00 2.89 3.20 -1.39 -0.45 116.97 120.81 2wh1 h TYR 78 Ca 0.00 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.86 2wh1 h TYR 78 Cb 0.00 0.14 0.00 0.00 1.54 0.00 0.00 36.73 38.41 2wh1 h TYR 78 CO 0.00 -0.26 0.27 0.54 -1.64 0.00 0.00 178.16 177.07 2wh1 n ARG 79 N -4.92 0.09 -0.08 1.82 1.74 -1.04 -0.73 116.66 113.54 2wh1 n ARG 79 Ca -0.06 0.56 -0.10 0.00 -0.77 0.00 0.00 57.85 57.49 2wh1 n ARG 79 Cb 0.18 -2.06 -0.05 0.00 -1.02 0.00 0.00 32.46 29.51 2wh1 n ARG 79 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2wh1 h ALA 80 N 1.27 0.08 -1.00 7.54 0.00 -1.59 -3.31 119.26 122.25 2wh1 h ALA 80 Ca 0.00 -0.64 0.21 0.00 0.00 0.00 0.00 54.91 54.48 2wh1 h ALA 80 Cb 0.53 0.48 -0.11 0.00 0.00 0.00 0.00 17.79 18.68 2wh1 h ALA 80 CO 0.00 0.47 0.60 1.25 0.00 0.00 0.00 179.25 181.56 2wh1 h LEU 81 N -1.00 0.72 0.50 0.00 5.85 0.82 -1.22 115.31 120.98 2wh1 h LEU 81 Ca -0.10 0.12 -0.02 0.00 0.84 0.00 0.00 57.88 58.71 2wh1 h LEU 81 Cb 0.70 -0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.73 2wh1 h LEU 81 CO -0.06 0.20 -0.24 -0.29 -0.34 0.00 0.00 178.44 177.70 2wh1 h ILE 82 N 0.68 0.46 -0.96 4.05 -0.00 -1.52 -2.97 117.51 117.24 2wh1 h ILE 82 Ca 0.61 -0.26 0.15 0.00 -0.00 0.00 0.00 64.86 65.35 2wh1 h ILE 82 Cb 1.04 0.57 -0.09 0.00 -0.00 0.00 0.00 36.82 38.34 2wh1 h ILE 82 CO -0.43 0.04 0.57 -0.08 -0.00 0.00 0.00 178.15 178.26 2wh1 h GLU 83 N -0.84 0.79 -0.20 2.19 4.81 -1.43 0.80 114.58 120.70 2wh1 h GLU 83 Ca -0.07 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.11 2wh1 h GLU 83 Cb 0.59 -0.18 0.00 0.00 0.63 0.00 0.00 28.75 29.79 2wh1 h GLU 83 CO 0.11 0.52 0.00 1.63 -0.73 0.00 0.00 179.01 180.55 2wh1 n LYS 84 N -4.74 0.62 0.00 1.92 5.02 -0.54 -2.75 118.16 117.69 2wh1 n LYS 84 Ca 0.20 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.49 2wh1 n LYS 84 Cb 0.45 -1.10 0.00 0.00 -0.02 0.00 0.00 35.03 34.36 2wh1 n LYS 84 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 2wh1 n LEU 85 N -0.28 0.00 -3.00 -0.35 4.77 0.12 -5.04 117.00 113.22 2wh1 n LEU 85 Ca 0.00 0.00 -0.10 0.00 -0.03 0.00 0.00 56.01 55.88 2wh1 n LEU 85 Cb 0.05 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.15 2wh1 n LEU 85 CO 0.00 0.06 -0.28 0.61 -1.33 0.00 0.00 177.39 176.45 2wh1 n GLY 86 N 0.00 -1.69 3.24 -0.72 0.00 0.24 -5.03 105.19 101.22 2wh1 n GLY 86 Ca 0.00 0.78 -0.14 0.00 0.00 0.00 0.00 46.02 46.66 2wh1 n GLY 86 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2wh1 s ILE 87 N -1.80 0.00 -0.23 -0.61 1.01 -1.23 -5.03 121.20 113.31 2wh1 s ILE 87 Ca 0.16 -1.97 -0.00 0.00 0.00 0.00 0.00 60.65 58.83 2wh1 s ILE 87 Cb -0.03 -2.49 0.00 0.00 0.01 0.00 0.00 42.46 39.95 2wh1 s ILE 87 CO 0.66 0.00 0.01 0.54 0.00 0.00 0.00 174.94 176.15 2wh1 n ARG 88 N -0.36 -2.54 0.00 2.79 1.74 -1.26 -4.93 116.66 112.09 2wh1 n ARG 88 Ca 0.03 2.17 0.00 0.00 -0.77 0.00 0.00 57.85 59.28 2wh1 n ARG 88 Cb 0.65 -4.20 0.00 0.00 -1.02 0.00 0.00 32.46 27.89 2wh1 n ARG 88 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52