#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh4 n ALA 4 N 0.00 1.81 1.40 6.98 0.00 -1.26 -4.62 120.51 124.81 2wh4 n ALA 4 Ca 0.00 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.50 2wh4 n ALA 4 Cb 0.00 0.20 0.21 0.00 0.00 0.00 0.00 19.45 19.86 2wh4 n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 2wh4 n TYR 5 N -1.71 0.23 0.12 0.00 4.02 -1.26 -3.69 117.16 114.87 2wh4 n TYR 5 Ca 0.00 -0.12 -0.21 0.00 -0.01 0.00 0.00 57.90 57.57 2wh4 n TYR 5 Cb 0.39 0.00 -0.15 0.00 -0.02 0.00 0.00 39.34 39.56 2wh4 n TYR 5 CO 0.00 0.00 0.00 -0.44 -1.01 0.00 0.00 176.86 175.41 2wh4 h ASP 6 N 1.26 0.64 -0.59 7.72 3.32 -2.01 -3.36 116.42 123.41 2wh4 h ASP 6 Ca 0.00 -0.72 0.10 0.00 0.02 0.00 0.00 57.03 56.43 2wh4 h ASP 6 Cb 0.28 -0.21 -0.11 0.00 0.22 0.00 0.00 39.33 39.51 2wh4 h ASP 6 CO 0.00 1.57 -0.38 0.58 -1.72 0.00 0.00 179.24 179.29 2wh4 h VAL 7 N 0.11 0.13 -3.34 -1.35 2.07 -1.87 -3.38 116.25 108.62 2wh4 h VAL 7 Ca -0.22 0.00 -0.53 0.00 0.82 0.00 0.00 66.70 66.77 2wh4 h VAL 7 Cb 2.08 0.13 0.00 0.00 -1.52 0.00 0.00 31.29 31.99 2wh4 h VAL 7 CO 0.23 0.00 0.51 -0.63 0.02 0.00 0.00 177.57 177.70 2wh4 s ILE 8 N -5.93 4.08 -0.18 4.57 1.09 -1.26 -2.15 121.20 121.42 2wh4 s ILE 8 Ca -0.14 1.58 -0.11 0.00 -1.10 0.00 0.00 60.65 60.88 2wh4 s ILE 8 Cb 0.15 -4.01 -0.08 0.00 -1.06 0.00 0.00 42.46 37.46 2wh4 s ILE 8 CO 0.68 0.17 -0.26 0.18 -0.10 0.00 0.00 174.94 175.61 2wh4 n LEU 9 N 3.41 1.48 -3.82 2.97 4.77 -0.06 -4.96 117.00 120.79 2wh4 n LEU 9 Ca 0.07 0.25 -0.05 0.00 -0.03 0.00 0.00 56.01 56.24 2wh4 n LEU 9 Cb 0.47 -0.60 -0.01 0.00 -2.33 0.00 0.00 43.42 40.94 2wh4 n LEU 9 CO 0.55 0.24 0.58 0.00 -1.33 0.00 0.00 177.39 177.43 2wh4 s ALA 10 N -2.43 -1.39 -0.32 -1.18 0.00 -1.08 -5.01 121.76 110.34 2wh4 s ALA 10 Ca -0.27 -0.15 -0.18 0.00 0.00 0.00 0.00 51.96 51.37 2wh4 s ALA 10 Cb 0.09 0.75 -0.01 0.00 0.00 0.00 0.00 23.12 23.95 2wh4 s ALA 10 CO 0.34 -1.04 0.51 -1.25 0.00 0.00 0.00 175.76 174.33 2wh4 s PRO 11 N -3.55 3.78 0.24 0.00 0.04 -1.26 -0.46 135.00 133.79 2wh4 s PRO 11 Ca 0.12 0.01 -0.31 0.00 0.04 0.00 0.00 61.00 60.86 2wh4 s PRO 11 Cb -0.04 -3.75 -0.13 0.00 0.04 0.00 0.00 34.50 30.62 2wh4 s PRO 11 CO 0.05 -0.54 1.56 1.55 0.04 0.00 0.00 177.00 179.66 2wh4 n VAL 12 N 5.34 0.64 -3.97 -0.36 3.14 -1.04 -4.79 118.33 117.29 2wh4 n VAL 12 Ca -0.05 -0.16 -0.31 0.00 -2.96 0.00 0.00 64.34 60.87 2wh4 n VAL 12 Cb 0.49 -1.74 -0.15 0.00 -1.06 0.00 0.00 33.84 31.38 2wh4 n VAL 12 CO 0.00 0.00 0.00 -0.76 -6.46 0.00 0.00 176.83 169.61 2wh4 s LEU 13 N 0.23 3.76 0.15 6.55 1.43 -1.26 -4.78 118.68 124.77 2wh4 s LEU 13 Ca 0.70 -1.78 -0.17 0.00 -1.03 0.00 0.00 54.13 51.85 2wh4 s LEU 13 Cb -0.58 -1.41 0.03 0.00 0.03 0.00 0.00 46.19 44.26 2wh4 s LEU 13 CO 0.44 -0.33 0.45 -0.94 0.23 0.00 0.00 176.35 176.20 2wh4 s SER 14 N 1.14 -0.26 0.37 2.29 1.04 -1.26 -4.94 113.70 112.08 2wh4 s SER 14 Ca 0.05 -0.37 0.14 0.00 0.48 0.00 0.00 55.95 56.25 2wh4 s SER 14 Cb -0.19 0.51 0.97 0.00 0.10 0.00 0.00 66.02 67.41 2wh4 s SER 14 CO -0.10 -0.93 1.80 -0.33 0.98 0.00 0.00 173.24 174.67 2wh4 h GLU 15 N 2.29 0.52 -0.25 4.02 3.07 -1.98 0.43 114.58 122.67 2wh4 h GLU 15 Ca -0.32 -0.03 -0.20 0.00 -0.50 0.00 0.00 59.36 58.31 2wh4 h GLU 15 Cb 1.26 -0.12 0.00 0.00 -0.84 0.00 0.00 28.75 29.06 2wh4 h GLU 15 CO 0.43 0.34 -0.60 -0.22 -1.40 0.00 0.00 179.01 177.56 2wh4 h LYS 16 N 0.53 0.85 -0.63 2.33 3.64 -1.98 -1.03 116.57 120.28 2wh4 h LYS 16 Ca 0.55 -0.58 -0.05 0.00 -1.27 0.00 0.00 60.65 59.30 2wh4 h LYS 16 Cb 1.17 0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 33.05 2wh4 h LYS 16 CO -0.28 1.21 0.21 0.00 -2.27 0.00 0.00 179.45 178.32 2wh4 h ALA 17 N 0.64 0.83 -0.25 5.00 0.00 -0.80 -2.73 119.26 121.95 2wh4 h ALA 17 Ca -0.00 -0.20 -0.13 0.00 0.00 0.00 0.00 54.91 54.58 2wh4 h ALA 17 Cb 1.22 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.76 2wh4 h ALA 17 CO 0.13 0.48 -0.37 1.88 0.00 0.00 0.00 179.25 181.37 2wh4 h TYR 18 N 0.90 0.67 0.00 0.00 0.05 -0.31 -2.04 116.97 116.25 2wh4 h TYR 18 Ca 0.21 -0.18 0.00 0.00 0.05 0.00 0.00 58.73 58.80 2wh4 h TYR 18 Cb 0.27 -0.15 0.00 0.00 1.01 0.00 0.00 36.73 37.86 2wh4 h TYR 18 CO 0.02 0.86 0.00 0.00 -1.05 0.00 0.00 178.16 177.99 2wh4 n ALA 19 N -2.50 1.22 0.21 3.88 0.00 -0.40 -0.83 120.51 122.09 2wh4 n ALA 19 Ca -0.01 0.05 0.06 0.00 0.00 0.00 0.00 53.44 53.53 2wh4 n ALA 19 Cb 0.50 -1.17 0.45 0.00 0.00 0.00 0.00 19.45 19.23 2wh4 n ALA 19 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 2wh4 h GLY 20 N 0.75 0.00 -7.17 0.00 0.00 -1.29 -3.39 103.07 91.97 2wh4 h GLY 20 Ca 0.00 0.00 -0.54 0.00 0.00 0.00 0.00 47.33 46.79 2wh4 h GLY 20 CO 0.00 0.00 1.08 -1.36 0.00 0.00 0.00 176.54 176.26 2wh4 s PHE 21 N -4.14 2.31 0.00 5.60 2.99 -0.01 -2.86 117.98 121.87 2wh4 s PHE 21 Ca -0.02 0.32 0.00 0.00 0.00 0.00 0.00 56.93 57.22 2wh4 s PHE 21 Cb 0.14 -4.48 0.00 0.00 0.00 0.00 0.00 43.02 38.68 2wh4 s PHE 21 CO 0.68 -1.94 0.00 0.00 -0.00 0.00 0.00 175.22 173.96 2wh4 n ALA 22 N 9.48 0.00 -2.13 5.36 0.00 -1.26 -5.05 120.51 126.90 2wh4 n ALA 22 Ca 0.09 0.00 -0.24 0.00 0.00 0.00 0.00 53.44 53.29 2wh4 n ALA 22 Cb 0.49 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.97 2wh4 n ALA 22 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2wh4 s GLU 23 N 0.00 2.80 0.00 0.00 8.01 -1.18 -4.89 118.70 123.44 2wh4 s GLU 23 Ca 0.00 -0.41 -0.03 0.00 0.01 0.00 0.00 54.97 54.54 2wh4 s GLU 23 Cb 0.00 -2.42 -0.13 0.00 -4.31 0.00 0.00 34.13 27.26 2wh4 s GLU 23 CO 0.00 -0.60 2.13 0.41 0.01 0.00 0.00 175.26 177.21 2wh4 n GLY 24 N -2.37 2.07 3.19 -1.39 0.00 -1.26 -4.65 105.19 100.78 2wh4 n GLY 24 Ca 0.05 -0.60 -0.39 0.00 0.00 0.00 0.00 46.02 45.08 2wh4 n GLY 24 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2wh4 n LYS 25 N 2.59 3.00 -3.37 1.61 5.02 -1.14 -1.00 118.16 124.86 2wh4 n LYS 25 Ca 0.21 -4.48 -0.38 0.00 -2.02 0.00 0.00 58.31 51.65 2wh4 n LYS 25 Cb 0.49 -2.46 -0.06 0.00 -0.02 0.00 0.00 35.03 32.98 2wh4 n LYS 25 CO 0.00 0.00 0.00 0.71 -0.52 0.00 0.00 177.40 177.59 2wh4 s TYR 26 N -1.39 3.65 -0.04 2.13 1.51 -0.88 -3.69 117.35 118.64 2wh4 s TYR 26 Ca 0.29 1.00 0.02 0.00 -1.01 0.00 0.00 57.07 57.37 2wh4 s TYR 26 Cb -0.08 -2.45 0.01 0.00 -0.11 0.00 0.00 41.96 39.33 2wh4 s TYR 26 CO -0.11 0.42 -0.09 -0.08 -1.11 0.00 0.00 175.55 174.58 2wh4 s THR 27 N -0.31 0.83 0.17 -0.71 -1.32 -1.26 0.09 115.64 113.12 2wh4 s THR 27 Ca 0.26 -0.34 -0.13 0.00 -1.21 0.00 0.00 61.69 60.26 2wh4 s THR 27 Cb -0.16 -0.76 0.01 0.00 -1.51 0.00 0.00 72.50 70.08 2wh4 s THR 27 CO 0.13 0.27 0.38 0.72 -2.21 0.00 0.00 174.62 173.91 2wh4 s PHE 28 N 0.46 0.11 -0.06 9.09 -0.12 -0.51 -2.49 117.98 124.46 2wh4 s PHE 28 Ca -0.08 -0.47 -0.30 0.00 -0.05 0.00 0.00 56.93 56.03 2wh4 s PHE 28 Cb -0.12 0.15 -0.06 0.00 -0.63 0.00 0.00 43.02 42.36 2wh4 s PHE 28 CO 0.01 -0.78 1.75 -1.58 -0.05 0.00 0.00 175.22 174.58 2wh4 s TRP 29 N -3.90 1.78 0.49 3.49 0.52 0.39 -1.98 118.94 119.73 2wh4 s TRP 29 Ca 0.12 0.09 0.05 0.00 0.02 0.00 0.00 56.10 56.37 2wh4 s TRP 29 Cb 0.02 -4.01 0.05 0.00 -1.15 0.00 0.00 33.47 28.38 2wh4 s TRP 29 CO -0.03 -4.18 0.41 0.28 0.02 0.00 0.00 176.95 173.44 2wh4 n VAL 30 N 5.72 0.00 -2.90 4.03 0.31 0.47 -0.88 118.33 125.07 2wh4 n VAL 30 Ca 0.19 -1.92 -0.41 0.00 -0.01 0.00 0.00 64.34 62.19 2wh4 n VAL 30 Cb 0.43 -0.13 -0.04 0.00 -0.91 0.00 0.00 33.84 33.18 2wh4 n VAL 30 CO 0.00 0.00 0.00 -2.28 -1.32 0.00 0.00 176.83 173.23 2wh4 s HIS 31 N -2.41 3.57 0.35 3.52 2.46 -0.91 -4.04 115.29 117.83 2wh4 s HIS 31 Ca 0.31 1.40 0.13 0.00 0.47 0.00 0.00 55.06 57.36 2wh4 s HIS 31 Cb -0.02 -2.96 0.97 0.00 -0.13 0.00 0.00 32.58 30.44 2wh4 s HIS 31 CO 0.20 -0.02 1.74 -1.00 -2.47 0.00 0.00 174.74 173.19 2wh4 h PRO 32 N 6.90 0.50 -0.09 2.88 0.13 -1.92 -0.67 132.00 139.73 2wh4 h PRO 32 Ca -0.38 -0.03 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 2wh4 h PRO 32 Cb 1.19 -0.11 0.00 0.00 0.13 0.00 0.00 31.00 32.21 2wh4 h PRO 32 CO 0.77 0.33 0.00 1.63 -0.23 0.00 0.00 178.00 180.50 2wh4 n LYS 33 N -4.78 1.21 -2.79 0.86 4.76 -1.26 -4.91 118.16 111.25 2wh4 n LYS 33 Ca 0.26 -0.32 -0.33 0.00 -2.87 0.00 0.00 58.31 55.05 2wh4 n LYS 33 Cb 0.80 -1.09 -0.07 0.00 -1.84 0.00 0.00 35.03 32.83 2wh4 n LYS 33 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2wh4 s ALA 34 N -1.88 3.03 0.25 7.82 0.00 -0.26 -5.07 121.76 125.65 2wh4 s ALA 34 Ca 0.08 0.43 0.01 0.00 0.00 0.00 0.00 51.96 52.47 2wh4 s ALA 34 Cb 0.04 -3.16 -0.04 0.00 0.00 0.00 0.00 23.12 19.96 2wh4 s ALA 34 CO 0.06 0.08 0.43 0.99 0.00 0.00 0.00 175.76 177.33 2wh4 s THR 35 N -2.14 5.18 -1.40 0.00 2.01 -1.26 -4.96 115.64 113.08 2wh4 s THR 35 Ca 0.62 -0.50 0.22 0.00 0.31 0.00 0.00 61.69 62.35 2wh4 s THR 35 Cb -0.10 -3.79 0.38 0.00 0.01 0.00 0.00 72.50 68.99 2wh4 s THR 35 CO 0.14 -0.32 1.73 2.29 -0.69 0.00 0.00 174.62 177.77 2wh4 n LYS 36 N -1.13 0.29 -0.07 4.92 2.85 -1.26 -2.03 118.16 121.74 2wh4 n LYS 36 Ca -0.05 0.08 -0.09 0.00 -1.05 0.00 0.00 58.31 57.20 2wh4 n LYS 36 Cb 0.55 -1.50 -0.07 0.00 -0.65 0.00 0.00 35.03 33.36 2wh4 n LYS 36 CO 0.00 0.00 0.00 1.15 -0.05 0.00 0.00 177.40 178.50 2wh4 h THR 37 N 0.00 0.87 -0.62 0.58 2.02 -1.98 -3.05 112.91 110.73 2wh4 h THR 37 Ca 0.00 -1.70 0.13 0.00 0.77 0.00 0.00 66.41 65.60 2wh4 h THR 37 Cb 0.22 1.69 -0.11 0.00 -1.74 0.00 0.00 68.15 68.22 2wh4 h THR 37 CO 0.00 0.29 -0.06 -0.33 0.37 0.00 0.00 175.52 175.79 2wh4 h GLU 38 N -1.00 0.06 -0.06 6.66 5.08 -1.88 -1.98 114.58 121.47 2wh4 h GLU 38 Ca -0.04 -0.00 0.02 0.00 -1.00 0.00 0.00 59.36 58.34 2wh4 h GLU 38 Cb 0.61 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.81 2wh4 h GLU 38 CO -0.02 0.04 -0.36 0.82 -1.00 0.00 0.00 179.01 178.49 2wh4 h ILE 39 N 0.07 0.00 0.00 3.13 1.08 -1.52 0.12 117.51 120.39 2wh4 h ILE 39 Ca 0.31 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.78 2wh4 h ILE 39 Cb 0.50 0.00 0.00 0.00 -3.07 0.00 0.00 36.82 34.25 2wh4 h ILE 39 CO -0.57 0.00 0.00 1.17 -0.69 0.00 0.00 178.15 178.06 2wh4 n LYS 40 N -4.45 0.00 -0.22 2.37 4.81 -0.76 0.13 118.16 120.04 2wh4 n LYS 40 Ca -0.04 0.75 -0.06 0.00 -0.87 0.00 0.00 58.31 58.09 2wh4 n LYS 40 Cb 0.25 -1.20 -0.00 0.00 0.02 0.00 0.00 35.03 34.11 2wh4 n LYS 40 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 2wh4 h ASN 41 N 0.00 -1.28 -0.00 3.14 -0.26 -1.40 0.10 115.58 115.87 2wh4 h ASN 41 Ca 0.00 0.24 0.02 0.00 -0.56 0.00 0.00 56.30 56.00 2wh4 h ASN 41 Cb 0.00 0.62 -0.06 0.00 -1.06 0.00 0.00 38.32 37.83 2wh4 h ASN 41 CO 0.00 -0.31 -0.54 0.00 -1.06 0.00 0.00 177.43 175.52 2wh4 h ALA 42 N 0.94 -0.95 -0.46 -0.83 0.00 0.17 0.46 119.26 118.59 2wh4 h ALA 42 Ca 0.23 -0.09 0.09 0.00 0.00 0.00 0.00 54.91 55.15 2wh4 h ALA 42 Cb 0.56 0.96 -0.09 0.00 0.00 0.00 0.00 17.79 19.22 2wh4 h ALA 42 CO -0.72 -1.11 -0.12 0.28 0.00 0.00 0.00 179.25 177.58 2wh4 h VAL 43 N -0.67 0.52 -0.21 0.00 2.07 0.22 -2.84 116.25 115.33 2wh4 h VAL 43 Ca 0.01 0.00 -0.11 0.00 0.82 0.00 0.00 66.70 67.42 2wh4 h VAL 43 Cb 0.72 0.52 -0.00 0.00 -1.52 0.00 0.00 31.29 31.02 2wh4 h VAL 43 CO -0.36 0.00 -0.29 1.05 0.02 0.00 0.00 177.57 177.98 2wh4 h GLU 44 N -0.01 0.57 -0.73 1.57 4.11 -0.54 -0.73 114.58 118.81 2wh4 h GLU 44 Ca 0.22 -0.33 0.00 0.00 0.07 0.00 0.00 59.36 59.32 2wh4 h GLU 44 Cb 0.35 0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.63 2wh4 h GLU 44 CO -0.48 0.93 0.00 0.25 0.07 0.00 0.00 179.01 179.78 2wh4 n THR 45 N -4.34 0.10 -0.13 -1.06 -2.24 0.16 0.93 114.28 107.70 2wh4 n THR 45 Ca -0.05 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.73 2wh4 n THR 45 Cb 0.47 -0.38 0.00 0.00 -2.10 0.00 0.00 70.33 68.32 2wh4 n THR 45 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2wh4 n ALA 46 N 0.29 0.00 -0.08 6.98 0.00 -1.13 -4.83 120.51 121.73 2wh4 n ALA 46 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2wh4 n ALA 46 Cb 0.17 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.62 2wh4 n ALA 46 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 2wh4 n PHE 47 N 0.00 0.00 -3.57 0.00 3.01 -0.29 -5.04 117.46 111.57 2wh4 n PHE 47 Ca 0.00 0.00 -0.18 0.00 1.01 0.00 0.00 57.45 58.28 2wh4 n PHE 47 Cb 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.47 2wh4 n PHE 47 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 2wh4 n LYS 48 N -0.46 -1.42 -3.65 -1.08 4.01 0.27 -5.00 118.16 110.82 2wh4 n LYS 48 Ca 0.00 0.95 -0.13 0.00 -0.51 0.00 0.00 58.31 58.62 2wh4 n LYS 48 Cb 0.02 -3.49 -0.06 0.00 -0.51 0.00 0.00 35.03 30.99 2wh4 n LYS 48 CO 0.00 0.00 0.00 0.14 -1.11 0.00 0.00 177.40 176.43 2wh4 s VAL 49 N -3.04 0.05 0.03 -0.18 -7.23 -1.25 -5.06 120.40 103.73 2wh4 s VAL 49 Ca 0.04 -0.43 -0.13 0.00 -1.81 0.00 0.00 61.98 59.65 2wh4 s VAL 49 Cb -0.02 -0.95 -0.06 0.00 0.56 0.00 0.00 36.38 35.92 2wh4 s VAL 49 CO 0.85 -0.24 0.41 -0.75 -0.31 0.00 0.00 175.10 175.07 2wh4 s LYS 50 N -2.44 3.88 -0.19 4.82 2.20 -1.26 -4.40 119.74 122.35 2wh4 s LYS 50 Ca -0.05 0.35 -0.05 0.00 -0.36 0.00 0.00 55.97 55.86 2wh4 s LYS 50 Cb -0.01 -3.14 -0.03 0.00 -1.51 0.00 0.00 37.83 33.15 2wh4 s LYS 50 CO -0.02 0.64 -0.00 0.08 -0.36 0.00 0.00 175.35 175.69 2wh4 s VAL 51 N -1.20 4.02 -0.08 4.02 1.01 -1.26 -1.63 120.40 125.29 2wh4 s VAL 51 Ca 0.27 -0.30 0.20 0.00 0.00 0.00 0.00 61.98 62.16 2wh4 s VAL 51 Cb -0.16 -2.81 -0.31 0.00 0.00 0.00 0.00 36.38 33.11 2wh4 s VAL 51 CO 0.15 0.44 0.36 0.52 0.00 0.00 0.00 175.10 176.57 2wh4 n VAL 52 N 4.03 0.38 -3.70 2.92 0.31 0.32 -4.89 118.33 117.70 2wh4 n VAL 52 Ca -0.17 -0.59 -0.14 0.00 -0.01 0.00 0.00 64.34 63.43 2wh4 n VAL 52 Cb 0.52 -0.12 -0.08 0.00 -0.91 0.00 0.00 33.84 33.24 2wh4 n VAL 52 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 2wh4 s LYS 53 N -3.20 0.69 -0.02 5.55 2.47 -1.23 -4.97 119.74 119.04 2wh4 s LYS 53 Ca -0.08 0.16 0.00 0.00 -1.56 0.00 0.00 55.97 54.49 2wh4 s LYS 53 Cb 0.11 0.32 0.03 0.00 -1.46 0.00 0.00 37.83 36.83 2wh4 s LYS 53 CO 0.86 -0.17 0.02 0.08 0.16 0.00 0.00 175.35 176.31 2wh4 s VAL 54 N -0.79 -0.03 -0.04 4.02 1.01 -1.26 0.57 120.40 123.88 2wh4 s VAL 54 Ca -0.09 0.18 0.06 0.00 0.00 0.00 0.00 61.98 62.13 2wh4 s VAL 54 Cb -0.04 -0.09 -0.01 0.00 0.00 0.00 0.00 36.38 36.25 2wh4 s VAL 54 CO 0.04 0.08 -0.21 0.20 0.00 0.00 0.00 175.10 175.21 2wh4 s ASN 55 N 0.92 2.59 0.23 3.32 0.01 -0.21 -5.00 114.94 116.80 2wh4 s ASN 55 Ca -0.08 -0.42 0.10 0.00 -0.71 0.00 0.00 52.86 51.75 2wh4 s ASN 55 Cb -0.11 -0.60 -0.05 0.00 0.41 0.00 0.00 41.25 40.90 2wh4 s ASN 55 CO -0.02 0.22 -0.17 0.42 -1.51 0.00 0.00 177.10 176.03 2wh4 s THR 56 N -0.18 2.06 -0.29 1.60 -4.23 -1.26 -1.00 115.64 112.34 2wh4 s THR 56 Ca -0.00 -2.26 -0.22 0.00 -1.18 0.00 0.00 61.69 58.03 2wh4 s THR 56 Cb -0.11 -2.13 0.16 0.00 1.34 0.00 0.00 72.50 71.76 2wh4 s THR 56 CO 0.02 -0.48 1.20 -1.48 -0.54 0.00 0.00 174.62 173.34 2wh4 s LEU 57 N -3.32 -0.26 0.43 4.79 -0.00 -0.62 -5.00 118.68 114.70 2wh4 s LEU 57 Ca 0.25 0.47 -0.17 0.00 -0.00 0.00 0.00 54.13 54.68 2wh4 s LEU 57 Cb -0.03 1.46 -0.09 0.00 -0.00 0.00 0.00 46.19 47.53 2wh4 s LEU 57 CO 0.10 -0.08 0.89 -1.00 -0.00 0.00 0.00 176.35 176.26 2wh4 s HIS 58 N 0.49 3.39 -0.46 3.48 3.76 -1.26 -0.86 115.29 123.83 2wh4 s HIS 58 Ca 0.01 1.40 0.00 0.00 -0.15 0.00 0.00 55.06 56.32 2wh4 s HIS 58 Cb -0.04 -2.70 0.12 0.00 1.11 0.00 0.00 32.58 31.07 2wh4 s HIS 58 CO -0.12 -0.15 0.23 0.08 -0.85 0.00 0.00 174.74 173.94 2wh4 s VAL 59 N -2.31 2.99 -0.42 -0.90 1.01 0.24 -4.90 120.40 116.11 2wh4 s VAL 59 Ca 0.58 -2.60 -0.32 0.00 0.00 0.00 0.00 61.98 59.64 2wh4 s VAL 59 Cb -0.10 -3.06 -0.11 0.00 0.00 0.00 0.00 36.38 33.11 2wh4 s VAL 59 CO 0.22 -0.73 2.28 -1.14 0.00 0.00 0.00 175.10 175.73 2wh4 n ARG 60 N 3.95 1.06 -1.70 2.72 3.00 -1.26 -2.74 116.66 121.69 2wh4 n ARG 60 Ca 0.03 0.24 -0.43 0.00 -0.00 0.00 0.00 57.85 57.69 2wh4 n ARG 60 Cb 0.39 -2.61 -0.01 0.00 0.00 0.00 0.00 32.46 30.22 2wh4 n ARG 60 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 2wh4 n GLY 61 N 6.38 0.66 3.77 5.14 0.00 -1.25 -4.94 105.19 114.95 2wh4 n GLY 61 Ca 0.42 0.36 -0.38 0.00 0.00 0.00 0.00 46.02 46.42 2wh4 n GLY 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wh4 s LYS 62 N -1.55 4.10 -0.33 1.61 1.02 -1.26 -4.64 119.74 118.69 2wh4 s LYS 62 Ca 0.58 1.74 -0.11 0.00 0.02 0.00 0.00 55.97 58.19 2wh4 s LYS 62 Cb -0.58 -2.65 -0.01 0.00 -0.52 0.00 0.00 37.83 34.07 2wh4 s LYS 62 CO 0.59 -0.25 0.20 -1.59 -0.92 0.00 0.00 175.35 173.39 2wh4 s LYS 63 N -2.33 3.42 0.17 1.68 -2.85 -1.26 -0.33 119.74 118.24 2wh4 s LYS 63 Ca 0.57 -0.68 0.02 0.00 -1.00 0.00 0.00 55.97 54.88 2wh4 s LYS 63 Cb -0.28 -3.70 0.02 0.00 -2.06 0.00 0.00 37.83 31.81 2wh4 s LYS 63 CO 0.35 -0.43 0.18 1.63 0.10 0.00 0.00 175.35 177.18 2wh4 n LYS 64 N 5.05 1.07 -3.61 1.78 4.76 -1.13 -4.90 118.16 121.18 2wh4 n LYS 64 Ca -0.13 -0.97 -0.02 0.00 -2.87 0.00 0.00 58.31 54.32 2wh4 n LYS 64 Cb 0.49 0.02 -0.06 0.00 -1.84 0.00 0.00 35.03 33.64 2wh4 n LYS 64 CO 0.00 0.00 0.00 0.50 -1.37 0.00 0.00 177.40 176.53 2wh4 s ARG 65 N -2.72 0.43 -0.13 1.97 3.52 -1.26 -1.19 118.95 119.57 2wh4 s ARG 65 Ca 0.14 0.80 -0.02 0.00 -0.13 0.00 0.00 55.73 56.51 2wh4 s ARG 65 Cb -0.01 0.18 -0.03 0.00 -1.56 0.00 0.00 34.95 33.54 2wh4 s ARG 65 CO 0.09 -0.10 -0.06 -1.17 -0.81 0.00 0.00 175.30 173.25 2wh4 s LEU 66 N 1.64 3.14 0.00 -0.88 0.20 -0.96 -4.98 118.68 116.85 2wh4 s LEU 66 Ca -0.08 -0.14 0.00 0.00 0.69 0.00 0.00 54.13 54.60 2wh4 s LEU 66 Cb -0.05 -1.73 0.00 0.00 -0.43 0.00 0.00 46.19 43.98 2wh4 s LEU 66 CO -0.16 0.21 0.00 0.61 -0.29 0.00 0.00 176.35 176.71 2wh4 n GLY 67 N 3.27 2.49 0.04 7.98 0.00 -1.26 -1.19 105.19 116.51 2wh4 n GLY 67 Ca -0.18 -0.34 0.14 0.00 0.00 0.00 0.00 46.02 45.64 2wh4 n GLY 67 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 2wh4 n ARG 68 N 13.83 0.24 -2.65 1.61 -4.01 -1.26 -4.74 116.66 119.67 2wh4 n ARG 68 Ca 0.00 -0.07 -0.42 0.00 -1.04 0.00 0.00 57.85 56.32 2wh4 n ARG 68 Cb 0.00 -1.50 -0.03 0.00 -3.04 0.00 0.00 32.46 27.89 2wh4 n ARG 68 CO 0.00 0.00 0.00 0.71 -3.04 0.00 0.00 177.63 175.30 2wh4 s TYR 69 N -2.81 2.41 0.09 2.89 1.51 -0.33 -5.00 117.35 116.11 2wh4 s TYR 69 Ca 0.19 -0.23 -0.25 0.00 -1.01 0.00 0.00 57.07 55.77 2wh4 s TYR 69 Cb 0.19 -4.52 -0.06 0.00 -0.11 0.00 0.00 41.96 37.45 2wh4 s TYR 69 CO 0.55 -1.94 0.76 -1.17 -1.11 0.00 0.00 175.55 172.65 2wh4 s LEU 70 N 5.18 4.51 0.00 -1.29 0.20 -1.26 -2.26 118.68 123.76 2wh4 s LEU 70 Ca 0.31 1.52 0.00 0.00 0.69 0.00 0.00 54.13 56.65 2wh4 s LEU 70 Cb -0.11 -3.24 0.00 0.00 -0.43 0.00 0.00 46.19 42.41 2wh4 s LEU 70 CO 0.13 0.10 0.00 0.61 -0.29 0.00 0.00 176.35 176.90 2wh4 n GLY 71 N 2.05 3.76 3.35 7.98 0.00 -0.33 -4.99 105.19 117.01 2wh4 n GLY 71 Ca -0.04 -1.05 -0.14 0.00 0.00 0.00 0.00 46.02 44.79 2wh4 n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wh4 s LYS 72 N 0.69 0.73 0.52 1.61 1.02 -1.26 -2.84 119.74 120.21 2wh4 s LYS 72 Ca 0.00 0.20 -0.09 0.00 0.02 0.00 0.00 55.97 56.09 2wh4 s LYS 72 Cb 0.00 0.34 -0.05 0.00 -0.52 0.00 0.00 37.83 37.60 2wh4 s LYS 72 CO 0.00 -0.18 0.89 1.03 -0.92 0.00 0.00 175.35 176.17 2wh4 s ARG 73 N -0.78 3.64 0.86 1.68 0.52 0.55 -4.86 118.95 120.57 2wh4 s ARG 73 Ca -0.09 0.52 -0.10 0.00 -0.52 0.00 0.00 55.73 55.54 2wh4 s ARG 73 Cb -0.03 -2.24 0.11 0.00 0.52 0.00 0.00 34.95 33.31 2wh4 s ARG 73 CO 0.04 -0.32 1.11 -1.25 0.02 0.00 0.00 175.30 174.91 2wh4 s PRO 74 N -4.70 1.47 0.22 3.54 0.04 -1.26 -4.42 135.00 129.90 2wh4 s PRO 74 Ca 0.52 1.30 -0.11 0.00 0.04 0.00 0.00 61.00 62.74 2wh4 s PRO 74 Cb -0.11 -1.80 -0.07 0.00 0.04 0.00 0.00 34.50 32.56 2wh4 s PRO 74 CO 0.45 -2.23 0.57 -0.51 0.04 0.00 0.00 177.00 175.32 2wh4 s ASP 75 N -3.03 6.69 0.08 6.66 1.11 -1.26 -3.84 116.67 123.07 2wh4 s ASP 75 Ca 0.64 1.00 0.01 0.00 0.18 0.00 0.00 52.55 54.38 2wh4 s ASP 75 Cb -0.20 -2.26 -0.04 0.00 1.07 0.00 0.00 42.92 41.49 2wh4 s ASP 75 CO 0.57 -0.05 -0.06 -0.13 1.18 0.00 0.00 175.17 176.68 2wh4 s ARG 76 N -2.65 0.74 -0.24 8.23 3.00 -1.11 -4.94 118.95 121.99 2wh4 s ARG 76 Ca 0.46 -1.22 -0.04 0.00 0.00 0.00 0.00 55.73 54.93 2wh4 s ARG 76 Cb -0.12 -0.14 -0.00 0.00 0.00 0.00 0.00 34.95 34.69 2wh4 s ARG 76 CO 0.20 -0.02 -0.01 0.21 0.00 0.00 0.00 175.30 175.68 2wh4 s LYS 77 N -3.47 3.27 0.02 3.54 2.20 -1.26 0.81 119.74 124.85 2wh4 s LYS 77 Ca 0.07 -0.70 -0.11 0.00 -0.36 0.00 0.00 55.97 54.87 2wh4 s LYS 77 Cb 0.03 -3.10 -0.05 0.00 -1.51 0.00 0.00 37.83 33.20 2wh4 s LYS 77 CO -0.05 -0.27 0.36 0.21 -0.36 0.00 0.00 175.35 175.24 2wh4 s LYS 78 N 1.47 3.77 -0.12 4.03 2.20 -0.04 -0.40 119.74 130.65 2wh4 s LYS 78 Ca 0.04 0.21 -0.05 0.00 -0.36 0.00 0.00 55.97 55.81 2wh4 s LYS 78 Cb -0.15 -3.11 0.06 0.00 -1.51 0.00 0.00 37.83 33.11 2wh4 s LYS 78 CO -0.02 0.65 0.27 0.00 -0.36 0.00 0.00 175.35 175.89 2wh4 s ALA 79 N -1.22 -0.60 -0.12 3.13 0.00 -0.84 -1.59 121.76 120.52 2wh4 s ALA 79 Ca 0.27 1.02 -0.04 0.00 0.00 0.00 0.00 51.96 53.20 2wh4 s ALA 79 Cb -0.15 -0.85 -0.04 0.00 0.00 0.00 0.00 23.12 22.09 2wh4 s ALA 79 CO 0.14 -0.42 0.04 0.96 0.00 0.00 0.00 175.76 176.49 2wh4 s ILE 80 N 1.84 4.66 0.13 0.00 -4.36 -0.17 -1.43 121.20 121.86 2wh4 s ILE 80 Ca -0.04 -0.11 0.09 0.00 -0.26 0.00 0.00 60.65 60.33 2wh4 s ILE 80 Cb -0.11 -3.01 -0.04 0.00 1.25 0.00 0.00 42.46 40.55 2wh4 s ILE 80 CO -0.09 0.57 -0.17 0.68 0.24 0.00 0.00 174.94 176.16 2wh4 s VAL 81 N -0.54 2.84 -0.17 8.37 -7.23 0.11 -1.05 120.40 122.73 2wh4 s VAL 81 Ca 0.10 -1.58 -0.03 0.00 -1.81 0.00 0.00 61.98 58.66 2wh4 s VAL 81 Cb -0.12 -2.32 -0.02 0.00 0.56 0.00 0.00 36.38 34.48 2wh4 s VAL 81 CO 0.02 0.05 -0.05 -1.58 -0.31 0.00 0.00 175.10 173.23 2wh4 s GLN 82 N -2.29 3.52 -0.16 4.82 2.00 0.19 -2.07 119.66 125.67 2wh4 s GLN 82 Ca 0.19 -0.58 -0.05 0.00 -2.00 0.00 0.00 55.36 52.91 2wh4 s GLN 82 Cb -0.10 -2.90 -0.03 0.00 0.80 0.00 0.00 33.01 30.77 2wh4 s GLN 82 CO 0.11 0.09 0.02 0.14 -0.50 0.00 0.00 175.29 175.14 2wh4 s VAL 83 N 0.75 4.41 0.21 1.34 -7.23 -0.17 0.12 120.40 119.83 2wh4 s VAL 83 Ca -0.02 -0.17 -0.16 0.00 -1.81 0.00 0.00 61.98 59.82 2wh4 s VAL 83 Cb -0.15 -2.96 -0.11 0.00 0.56 0.00 0.00 36.38 33.73 2wh4 s VAL 83 CO 0.02 0.49 0.18 0.00 -0.31 0.00 0.00 175.10 175.48 2wh4 n ALA 84 N 3.37 -2.35 -1.59 1.32 0.00 -0.65 -4.47 120.51 116.15 2wh4 n ALA 84 Ca -0.17 0.17 -0.50 0.00 0.00 0.00 0.00 53.44 52.94 2wh4 n ALA 84 Cb 0.52 -1.00 -0.05 0.00 0.00 0.00 0.00 19.45 18.92 2wh4 n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2wh4 n PRO 85 N 0.78 1.27 0.00 0.00 -0.04 -1.26 -1.18 135.00 134.57 2wh4 n PRO 85 Ca 0.09 0.46 0.00 0.00 -0.04 0.00 0.00 63.50 64.01 2wh4 n PRO 85 Cb 0.22 -2.04 0.00 0.00 -0.04 0.00 0.00 33.50 31.64 2wh4 n PRO 85 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2wh4 n GLY 86 N 2.33 3.04 3.46 0.55 0.00 -1.26 -5.04 105.19 108.27 2wh4 n GLY 86 Ca 0.16 -0.80 -0.31 0.00 0.00 0.00 0.00 46.02 45.07 2wh4 n GLY 86 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2wh4 n GLN 87 N 0.00 -1.11 -3.60 1.61 1.13 -0.32 -5.04 117.38 110.04 2wh4 n GLN 87 Ca 0.00 -0.28 0.00 0.00 -1.94 0.00 0.00 57.00 54.78 2wh4 n GLN 87 Cb 0.00 -2.03 -0.06 0.00 0.11 0.00 0.00 30.24 28.26 2wh4 n GLN 87 CO 0.00 0.00 0.00 0.21 -1.44 0.00 0.00 177.06 175.83 2wh4 s LYS 88 N -4.02 0.23 -0.32 -1.09 2.20 -1.26 -4.90 119.74 110.56 2wh4 s LYS 88 Ca 0.62 0.41 -0.26 0.00 -0.36 0.00 0.00 55.97 56.38 2wh4 s LYS 88 Cb -0.21 0.08 0.01 0.00 -1.51 0.00 0.00 37.83 36.20 2wh4 s LYS 88 CO 0.64 -0.05 0.91 0.42 -0.36 0.00 0.00 175.35 176.91 2wh4 s ILE 89 N 1.35 4.66 0.06 5.43 -1.09 -1.26 -4.94 121.20 125.40 2wh4 s ILE 89 Ca -0.08 1.36 -0.22 0.00 -2.23 0.00 0.00 60.65 59.48 2wh4 s ILE 89 Cb -0.03 -4.27 -0.13 0.00 -1.58 0.00 0.00 42.46 36.44 2wh4 s ILE 89 CO -0.13 -0.38 1.51 -0.33 -1.23 0.00 0.00 174.94 174.38 2wh4 h GLU 90 N 8.18 0.20 -0.66 2.79 4.39 -2.00 -3.19 114.58 124.29 2wh4 h GLU 90 Ca -0.23 -0.05 0.08 0.00 0.34 0.00 0.00 59.36 59.50 2wh4 h GLU 90 Cb 1.08 -0.02 -0.11 0.00 -0.10 0.00 0.00 28.75 29.60 2wh4 h GLU 90 CO 0.95 0.40 -0.50 0.00 -1.16 0.00 0.00 179.01 178.71 2wh4 h ALA 91 N 0.79 -0.46 0.00 3.43 0.00 -2.01 0.23 119.26 121.24 2wh4 h ALA 91 Ca 0.04 0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.04 2wh4 h ALA 91 Cb 0.30 1.10 0.00 0.00 0.00 0.00 0.00 17.79 19.19 2wh4 h ALA 91 CO 0.00 -0.90 0.00 1.28 0.00 0.00 0.00 179.25 179.63 2wh4 n LEU 92 N -5.37 0.00 0.11 0.00 4.77 -1.24 -3.44 117.00 111.84 2wh4 n LEU 92 Ca 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.99 2wh4 n LEU 92 Cb 0.33 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.41 2wh4 n LEU 92 CO -0.05 0.00 0.34 -0.33 -1.33 0.00 0.00 177.39 176.02 2wh4 h GLU 93 N 0.00 0.00 0.18 3.23 4.39 -0.52 -3.36 114.58 118.50 2wh4 h GLU 93 Ca 0.00 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.69 2wh4 h GLU 93 Cb 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.65 2wh4 h GLU 93 CO 0.00 0.58 -0.09 0.78 -1.16 0.00 0.00 179.01 179.13 2wh4 h GLY 94 N 3.42 -0.26 0.00 -3.84 0.00 -1.67 -3.52 103.07 97.20 2wh4 h GLY 94 Ca -0.02 0.09 0.00 0.00 0.00 0.00 0.00 47.33 47.40 2wh4 h GLY 94 CO 0.08 -0.09 0.00 -0.10 0.00 0.00 0.00 176.54 176.42