#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wh3 h SER 2 N 0.00 0.07 -1.98 1.61 4.64 -2.09 -3.47 113.55 112.33 1wh3 h SER 2 Ca 0.00 -0.67 -0.11 0.00 -0.47 0.00 0.00 61.79 60.54 1wh3 h SER 2 Cb 0.00 -0.02 -0.28 0.00 -0.31 0.00 0.00 62.40 61.79 1wh3 h SER 2 CO 0.00 1.42 -0.42 -0.94 -0.87 0.00 0.00 176.83 176.02 1wh3 s SER 3 N -6.76 -0.08 0.00 4.97 1.04 -1.26 -5.00 113.70 106.61 1wh3 s SER 3 Ca -0.25 0.52 0.00 0.00 0.48 0.00 0.00 55.95 56.70 1wh3 s SER 3 Cb 0.04 1.30 0.00 0.00 0.10 0.00 0.00 66.02 67.46 1wh3 s SER 3 CO 0.64 -0.28 0.00 0.61 0.98 0.00 0.00 173.24 175.20 1wh3 n GLY 4 N 5.38 0.68 2.78 7.32 0.00 -1.26 -5.14 105.19 114.95 1wh3 n GLY 4 Ca -0.05 -0.75 -0.21 0.00 0.00 0.00 0.00 46.02 45.02 1wh3 n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wh3 s SER 5 N -0.94 1.14 -0.47 1.61 1.04 -1.26 -4.99 113.70 109.83 1wh3 s SER 5 Ca 0.00 -0.04 -0.29 0.00 0.48 0.00 0.00 55.95 56.10 1wh3 s SER 5 Cb 0.00 -0.33 0.03 0.00 0.10 0.00 0.00 66.02 65.82 1wh3 s SER 5 CO 0.00 -0.17 1.20 -0.44 0.98 0.00 0.00 173.24 174.82 1wh3 s SER 6 N 1.65 6.56 0.24 7.02 0.01 -1.26 -5.00 113.70 122.92 1wh3 s SER 6 Ca -0.00 0.53 0.03 0.00 1.31 0.00 0.00 55.95 57.81 1wh3 s SER 6 Cb -0.13 -2.55 -0.05 0.00 0.21 0.00 0.00 66.02 63.50 1wh3 s SER 6 CO -0.03 -1.31 0.01 -0.83 0.41 0.00 0.00 173.24 171.49 1wh3 s GLY 7 N 2.82 1.60 0.19 3.44 0.00 -1.26 -4.36 107.32 109.75 1wh3 s GLY 7 Ca 0.51 -1.79 0.11 0.00 0.00 0.00 0.00 44.72 43.55 1wh3 s GLY 7 CO 0.32 -1.66 -0.23 -0.26 0.00 0.00 0.00 173.10 171.27 1wh3 s ILE 8 N -3.45 2.44 -0.18 0.90 -4.36 -1.00 -4.94 121.20 110.62 1wh3 s ILE 8 Ca 0.30 -1.99 -0.04 0.00 -0.26 0.00 0.00 60.65 58.65 1wh3 s ILE 8 Cb 0.06 -2.17 -0.02 0.00 1.25 0.00 0.00 42.46 41.57 1wh3 s ILE 8 CO 0.09 -0.11 -0.02 -1.58 0.24 0.00 0.00 174.94 173.56 1wh3 s GLN 9 N -2.68 3.62 0.02 0.37 0.74 -1.26 -2.34 119.66 118.13 1wh3 s GLN 9 Ca 0.21 -0.53 0.06 0.00 0.05 0.00 0.00 55.36 55.16 1wh3 s GLN 9 Cb -0.08 -3.00 -0.03 0.00 1.10 0.00 0.00 33.01 31.00 1wh3 s GLN 9 CO 0.10 0.10 -0.17 0.14 -0.55 0.00 0.00 175.29 174.91 1wh3 s VAL 10 N 0.76 2.85 -0.43 1.34 -7.23 -1.07 0.26 120.40 116.87 1wh3 s VAL 10 Ca -0.01 -1.08 -0.15 0.00 -1.81 0.00 0.00 61.98 58.93 1wh3 s VAL 10 Cb -0.14 -2.18 0.04 0.00 0.56 0.00 0.00 36.38 34.65 1wh3 s VAL 10 CO 0.02 0.39 0.33 -0.36 -0.31 0.00 0.00 175.10 175.17 1wh3 s PHE 11 N -0.88 3.24 -0.44 2.82 0.08 0.57 -1.67 117.98 121.70 1wh3 s PHE 11 Ca 0.14 -0.70 -0.22 0.00 0.12 0.00 0.00 56.93 56.27 1wh3 s PHE 11 Cb -0.11 -2.77 0.02 0.00 -0.57 0.00 0.00 43.02 39.60 1wh3 s PHE 11 CO 0.04 -0.65 0.73 0.08 -0.10 0.00 0.00 175.22 175.31 1wh3 s VAL 12 N 1.67 4.73 -0.58 -0.44 1.01 -0.49 0.08 120.40 126.38 1wh3 s VAL 12 Ca 0.05 0.34 -0.22 0.00 0.00 0.00 0.00 61.98 62.15 1wh3 s VAL 12 Cb -0.21 -4.26 0.06 0.00 0.00 0.00 0.00 36.38 31.97 1wh3 s VAL 12 CO 0.09 -0.64 0.86 -0.75 0.00 0.00 0.00 175.10 174.66 1wh3 s LYS 13 N 3.08 3.19 0.60 2.72 2.20 0.31 -1.69 119.74 130.15 1wh3 s LYS 13 Ca 0.27 -0.66 -0.18 0.00 -0.36 0.00 0.00 55.97 55.04 1wh3 s LYS 13 Cb -0.13 -4.13 -0.03 0.00 -1.51 0.00 0.00 37.83 32.02 1wh3 s LYS 13 CO 0.21 -1.53 1.13 0.54 -0.36 0.00 0.00 175.35 175.33 1wh3 s ASN 14 N 3.13 5.40 0.16 1.43 4.22 -1.21 -1.85 114.94 126.21 1wh3 s ASN 14 Ca 0.23 2.13 0.20 0.00 -2.14 0.00 0.00 52.86 53.28 1wh3 s ASN 14 Cb -0.16 -2.57 0.83 0.00 1.28 0.00 0.00 41.25 40.63 1wh3 s ASN 14 CO 0.14 -1.44 1.61 -0.81 -2.04 0.00 0.00 177.10 174.56 1wh3 n PRO 15 N -1.78 0.12 0.05 3.55 -0.04 -1.23 -2.80 135.00 132.86 1wh3 n PRO 15 Ca 0.11 0.36 -0.22 0.00 -0.04 0.00 0.00 63.50 63.71 1wh3 n PRO 15 Cb 0.51 -1.73 -0.15 0.00 -0.04 0.00 0.00 33.50 32.10 1wh3 n PRO 15 CO 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 175.50 175.68 1wh3 h ASP 16 N 0.00 0.53 0.00 3.54 3.58 -1.91 -3.50 116.42 118.65 1wh3 h ASP 16 Ca 0.00 -0.91 0.00 0.00 0.42 0.00 0.00 57.03 56.54 1wh3 h ASP 16 Cb 0.31 -0.17 0.00 0.00 1.72 0.00 0.00 39.33 41.19 1wh3 h ASP 16 CO 0.00 1.78 0.00 0.61 -2.88 0.00 0.00 179.24 178.75 1wh3 n GLY 17 N 1.89 3.99 0.00 -0.78 0.00 -1.12 -5.17 105.19 104.00 1wh3 n GLY 17 Ca -0.27 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.05 1wh3 n GLY 17 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1wh3 n GLY 18 N 0.00 2.05 3.70 -0.02 0.00 -1.26 -4.86 105.19 104.79 1wh3 n GLY 18 Ca 0.00 -1.14 -0.36 0.00 0.00 0.00 0.00 46.02 44.52 1wh3 n GLY 18 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wh3 s SER 19 N 0.00 6.31 0.36 1.61 1.04 -1.26 -3.34 113.70 118.42 1wh3 s SER 19 Ca 0.00 0.35 0.04 0.00 0.48 0.00 0.00 55.95 56.82 1wh3 s SER 19 Cb 0.00 -2.15 -0.01 0.00 0.10 0.00 0.00 66.02 63.95 1wh3 s SER 19 CO 0.00 0.07 0.53 -0.31 0.98 0.00 0.00 173.24 174.51 1wh3 s TYR 20 N 0.78 3.24 -0.30 5.02 2.02 -0.68 -4.85 117.35 122.58 1wh3 s TYR 20 Ca 0.13 0.03 -0.04 0.00 -0.37 0.00 0.00 57.07 56.82 1wh3 s TYR 20 Cb -0.13 -2.03 0.04 0.00 -0.40 0.00 0.00 41.96 39.43 1wh3 s TYR 20 CO 0.04 -0.05 0.04 0.00 -1.57 0.00 0.00 175.55 174.00 1wh3 s ALA 21 N -2.29 2.91 0.34 3.71 0.00 -1.26 -1.40 121.76 123.77 1wh3 s ALA 21 Ca 0.44 -1.66 0.07 0.00 0.00 0.00 0.00 51.96 50.81 1wh3 s ALA 21 Cb -0.10 -2.04 -0.01 0.00 0.00 0.00 0.00 23.12 20.97 1wh3 s ALA 21 CO 0.34 -1.16 0.42 0.71 0.00 0.00 0.00 175.76 176.06 1wh3 s TYR 22 N 1.35 3.01 -0.12 0.00 1.51 -0.67 -4.95 117.35 117.47 1wh3 s TYR 22 Ca -0.02 -0.27 -0.01 0.00 -1.01 0.00 0.00 57.07 55.76 1wh3 s TYR 22 Cb -0.19 -1.97 0.03 0.00 -0.11 0.00 0.00 41.96 39.73 1wh3 s TYR 22 CO 0.00 0.02 -0.05 0.00 -1.11 0.00 0.00 175.55 174.41 1wh3 s ALA 23 N -2.24 1.23 -0.14 3.71 0.00 -1.26 -2.61 121.76 120.45 1wh3 s ALA 23 Ca 0.45 -0.54 -0.11 0.00 0.00 0.00 0.00 51.96 51.76 1wh3 s ALA 23 Cb -0.08 -0.94 0.04 0.00 0.00 0.00 0.00 23.12 22.14 1wh3 s ALA 23 CO 0.30 -0.55 0.36 -1.50 0.00 0.00 0.00 175.76 174.36 1wh3 s ILE 24 N 1.75 -0.01 0.46 0.00 2.07 -0.99 -5.00 121.20 119.47 1wh3 s ILE 24 Ca 0.04 0.04 -0.25 0.00 -1.41 0.00 0.00 60.65 59.07 1wh3 s ILE 24 Cb -0.13 -0.51 -0.08 0.00 0.13 0.00 0.00 42.46 41.86 1wh3 s ILE 24 CO -0.08 0.02 1.39 0.20 -1.91 0.00 0.00 174.94 174.56 1wh3 s ASN 25 N 0.65 5.87 0.00 4.50 0.01 -1.26 -2.37 114.94 122.33 1wh3 s ASN 25 Ca -0.04 2.83 0.14 0.00 -0.71 0.00 0.00 52.86 55.09 1wh3 s ASN 25 Cb -0.05 -2.65 0.64 0.00 0.41 0.00 0.00 41.25 39.60 1wh3 s ASN 25 CO -0.04 -1.17 1.45 -0.81 -1.51 0.00 0.00 177.10 175.01 1wh3 n PRO 26 N -0.28 0.04 0.03 -0.60 -0.04 -1.26 -2.22 135.00 130.67 1wh3 n PRO 26 Ca 0.06 0.23 0.04 0.00 -0.04 0.00 0.00 63.50 63.78 1wh3 n PRO 26 Cb 0.43 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 32.30 1wh3 n PRO 26 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 1wh3 n ASN 27 N -1.45 0.62 -4.78 3.54 4.13 -1.26 -2.83 115.26 113.22 1wh3 n ASN 27 Ca 0.04 0.26 -0.33 0.00 1.68 0.00 0.00 54.58 56.23 1wh3 n ASN 27 Cb 0.16 0.64 0.03 0.00 -1.54 0.00 0.00 39.78 39.06 1wh3 n ASN 27 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 1wh3 s SER 28 N -5.43 5.41 0.80 6.41 0.01 -0.94 -4.83 113.70 115.13 1wh3 s SER 28 Ca -0.04 1.95 -0.10 0.00 1.31 0.00 0.00 55.95 59.06 1wh3 s SER 28 Cb 0.10 -2.55 0.07 0.00 0.21 0.00 0.00 66.02 63.85 1wh3 s SER 28 CO 0.83 -1.42 1.10 -0.36 0.41 0.00 0.00 173.24 173.79 1wh3 s PHE 29 N -2.34 2.43 0.33 2.43 0.08 -1.26 -3.70 117.98 115.96 1wh3 s PHE 29 Ca 0.66 1.57 0.02 0.00 0.12 0.00 0.00 56.93 59.30 1wh3 s PHE 29 Cb -0.19 -3.09 0.60 0.00 -0.57 0.00 0.00 43.02 39.77 1wh3 s PHE 29 CO 0.39 -1.97 1.98 0.82 -0.10 0.00 0.00 175.22 176.33 1wh3 h ILE 30 N -1.26 1.13 -0.87 0.64 1.08 -0.59 -1.75 117.51 115.90 1wh3 h ILE 30 Ca -0.44 -0.32 0.15 0.00 -0.39 0.00 0.00 64.86 63.86 1wh3 h ILE 30 Cb 1.24 0.13 -0.07 0.00 -3.07 0.00 0.00 36.82 35.05 1wh3 h ILE 30 CO 0.50 0.17 0.56 0.25 -0.69 0.00 0.00 178.15 178.94 1wh3 h LEU 31 N 0.92 0.59 -2.09 1.44 5.85 -1.55 0.84 115.31 121.31 1wh3 h LEU 31 Ca 0.29 0.04 0.05 0.00 0.84 0.00 0.00 57.88 59.09 1wh3 h LEU 31 Cb 0.02 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 40.96 1wh3 h LEU 31 CO -0.08 0.30 0.33 1.23 -0.34 0.00 0.00 178.44 179.88 1wh3 h GLY 32 N 0.63 0.00 0.00 3.75 0.00 -1.60 -2.02 103.07 103.83 1wh3 h GLY 32 Ca 0.44 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.66 1wh3 h GLY 32 CO -0.19 0.00 -0.60 -2.00 0.00 0.00 0.00 176.54 173.76 1wh3 h LEU 33 N 0.00 0.00 -0.56 3.11 5.85 -0.97 -3.34 115.31 119.40 1wh3 h LEU 33 Ca 0.08 -0.61 0.11 0.00 0.84 0.00 0.00 57.88 58.30 1wh3 h LEU 33 Cb 0.73 0.00 -0.11 0.00 0.37 0.00 0.00 40.66 41.65 1wh3 h LEU 33 CO -0.00 1.15 -0.19 0.11 -0.34 0.00 0.00 178.44 179.17 1wh3 h LYS 34 N -1.00 -0.06 -0.83 1.25 6.56 -1.33 0.67 116.57 121.83 1wh3 h LYS 34 Ca -0.15 0.00 0.19 0.00 -1.06 0.00 0.00 60.65 59.63 1wh3 h LYS 34 Cb 1.00 0.01 -0.12 0.00 -0.57 0.00 0.00 32.23 32.56 1wh3 h LYS 34 CO -0.09 -0.04 0.32 0.37 -2.06 0.00 0.00 179.45 177.95 1wh3 h GLN 35 N -0.06 0.36 -0.00 3.15 5.75 -1.61 0.56 115.11 123.27 1wh3 h GLN 35 Ca 0.26 -0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.73 1wh3 h GLN 35 Cb 0.46 -0.08 -0.00 0.00 1.07 0.00 0.00 27.48 28.93 1wh3 h GLN 35 CO -0.61 0.24 -0.06 1.96 -2.65 0.00 0.00 178.83 177.71 1wh3 h GLN 36 N 0.38 0.01 0.07 1.69 4.20 -0.99 0.19 115.11 120.65 1wh3 h GLN 36 Ca 0.50 -0.00 -0.24 0.00 0.06 0.00 0.00 58.65 58.96 1wh3 h GLN 36 Cb 0.89 -0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.66 1wh3 h GLN 36 CO -0.51 0.07 -1.11 0.82 -0.67 0.00 0.00 178.83 177.43 1wh3 h ILE 37 N 0.01 1.57 0.05 2.54 2.04 0.43 -2.62 117.51 121.52 1wh3 h ILE 37 Ca 0.00 -3.13 -0.17 0.00 1.00 0.00 0.00 64.86 62.56 1wh3 h ILE 37 Cb 0.11 2.85 0.02 0.00 -0.74 0.00 0.00 36.82 39.05 1wh3 h ILE 37 CO 0.01 0.91 -0.71 -0.08 0.00 0.00 0.00 178.15 178.28 1wh3 h GLU 38 N 0.05 0.40 0.00 2.37 4.22 -0.28 0.44 114.58 121.78 1wh3 h GLU 38 Ca -0.08 -0.49 0.00 0.00 0.08 0.00 0.00 59.36 58.87 1wh3 h GLU 38 Cb 1.84 0.15 0.00 0.00 0.50 0.00 0.00 28.75 31.24 1wh3 h GLU 38 CO 0.17 1.16 0.00 -0.44 -2.18 0.00 0.00 179.01 177.72 1wh3 h ASP 39 N -0.15 0.00 0.00 1.04 3.32 -0.76 1.12 116.42 120.98 1wh3 h ASP 39 Ca -0.10 0.00 -0.29 0.00 0.02 0.00 0.00 57.03 56.66 1wh3 h ASP 39 Cb 1.45 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.96 1wh3 h ASP 39 CO 0.14 0.00 -1.90 0.00 -1.72 0.00 0.00 179.24 175.76 1wh3 n GLN 40 N -2.91 0.56 0.06 3.56 1.13 -0.99 -4.59 117.38 114.21 1wh3 n GLN 40 Ca 0.01 0.28 -0.05 0.00 -1.94 0.00 0.00 57.00 55.30 1wh3 n GLN 40 Cb 0.30 -1.50 -0.09 0.00 0.11 0.00 0.00 30.24 29.05 1wh3 n GLN 40 CO 0.00 0.00 0.00 1.96 -1.44 0.00 0.00 177.06 177.58 1wh3 h GLN 41 N -1.00 0.00 0.00 -1.09 1.08 -0.18 -3.48 115.11 110.44 1wh3 h GLN 41 Ca -0.44 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 56.76 1wh3 h GLN 41 Cb 1.36 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.79 1wh3 h GLN 41 CO -0.26 0.79 0.00 0.41 -0.95 0.00 0.00 178.83 178.81 1wh3 n GLY 42 N 1.36 2.09 3.75 3.46 0.00 0.38 -5.00 105.19 111.24 1wh3 n GLY 42 Ca -0.03 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.58 1wh3 n GLY 42 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1wh3 s LEU 43 N 0.00 4.43 0.60 0.99 0.20 -1.24 -4.89 118.68 118.77 1wh3 s LEU 43 Ca 0.00 2.56 -0.17 0.00 0.69 0.00 0.00 54.13 57.21 1wh3 s LEU 43 Cb 0.00 -3.63 -0.03 0.00 -0.43 0.00 0.00 46.19 42.10 1wh3 s LEU 43 CO 0.00 -0.53 1.12 -2.16 -0.29 0.00 0.00 176.35 174.49 1wh3 s PRO 44 N -0.98 3.07 0.48 0.98 0.04 -1.26 -3.89 135.00 133.45 1wh3 s PRO 44 Ca 0.53 1.50 0.31 0.00 0.04 0.00 0.00 61.00 63.38 1wh3 s PRO 44 Cb -0.39 -1.98 1.26 0.00 0.04 0.00 0.00 34.50 33.44 1wh3 s PRO 44 CO 0.46 -1.05 1.92 0.87 0.04 0.00 0.00 177.00 179.23 1wh3 h LYS 45 N 0.60 0.00 -0.02 4.56 1.57 -1.92 -2.11 116.57 119.25 1wh3 h LYS 45 Ca -0.48 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.30 1wh3 h LYS 45 Cb 1.25 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.56 1wh3 h LYS 45 CO 0.55 0.00 0.00 0.36 -0.57 0.00 0.00 179.45 179.79 1wh3 n LYS 46 N -2.90 1.07 0.00 3.15 2.85 -1.26 -3.81 118.16 117.25 1wh3 n LYS 46 Ca 0.01 -0.10 0.00 0.00 -1.05 0.00 0.00 58.31 57.17 1wh3 n LYS 46 Cb 0.30 -1.29 0.00 0.00 -0.65 0.00 0.00 35.03 33.39 1wh3 n LYS 46 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 177.40 178.39 1wh3 n GLN 47 N -0.67 0.00 -2.34 -1.58 6.02 -0.88 -4.83 117.38 113.09 1wh3 n GLN 47 Ca 0.14 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.71 1wh3 n GLN 47 Cb 0.09 -0.80 -0.03 0.00 1.02 0.00 0.00 30.24 30.52 1wh3 n GLN 47 CO 0.00 0.00 0.00 1.14 -1.01 0.00 0.00 177.06 177.19 1wh3 s GLN 48 N -1.74 4.41 -0.17 -1.09 -2.07 -0.85 -1.01 119.66 117.15 1wh3 s GLN 48 Ca 0.00 1.88 -0.03 0.00 -1.82 0.00 0.00 55.36 55.38 1wh3 s GLN 48 Cb 0.00 -3.30 0.06 0.00 -1.09 0.00 0.00 33.01 28.68 1wh3 s GLN 48 CO 0.00 -0.27 0.05 -1.14 -1.32 0.00 0.00 175.29 172.61 1wh3 s GLN 49 N 0.78 0.45 0.13 9.60 0.74 -1.13 -4.87 119.66 125.36 1wh3 s GLN 49 Ca 0.59 -0.24 -0.11 0.00 0.05 0.00 0.00 55.36 55.65 1wh3 s GLN 49 Cb -0.32 -1.85 -0.06 0.00 1.10 0.00 0.00 33.01 31.87 1wh3 s GLN 49 CO 0.31 -0.60 0.48 -0.51 -0.55 0.00 0.00 175.29 174.41 1wh3 s LEU 50 N 1.96 4.31 0.14 3.68 1.43 -1.26 -3.11 118.68 125.84 1wh3 s LEU 50 Ca 0.01 0.90 0.01 0.00 -1.03 0.00 0.00 54.13 54.01 1wh3 s LEU 50 Cb -0.16 -3.23 -0.04 0.00 0.03 0.00 0.00 46.19 42.79 1wh3 s LEU 50 CO -0.08 0.10 0.01 -1.61 0.23 0.00 0.00 176.35 174.99 1wh3 s GLU 51 N -2.14 0.98 -0.09 1.70 2.02 -1.19 -2.61 118.70 117.36 1wh3 s GLU 51 Ca 0.38 -1.45 -0.08 0.00 0.02 0.00 0.00 54.97 53.83 1wh3 s GLU 51 Cb -0.14 -0.07 0.03 0.00 0.10 0.00 0.00 34.13 34.05 1wh3 s GLU 51 CO 0.19 -0.15 0.24 0.12 0.02 0.00 0.00 175.26 175.68 1wh3 s PHE 52 N -3.79 -0.27 -0.33 1.61 5.36 -0.08 -3.68 117.98 116.80 1wh3 s PHE 52 Ca 0.21 0.66 -0.04 0.00 -0.96 0.00 0.00 56.93 56.80 1wh3 s PHE 52 Cb 0.07 0.08 0.04 0.00 -0.34 0.00 0.00 43.02 42.87 1wh3 s PHE 52 CO 0.01 -0.14 0.10 1.04 -1.46 0.00 0.00 175.22 174.77 1wh3 n GLN 53 N 3.16 -2.21 -2.50 10.12 6.02 -1.26 0.22 117.38 130.94 1wh3 n GLN 53 Ca -0.15 0.02 -0.02 0.00 -0.01 0.00 0.00 57.00 56.85 1wh3 n GLN 53 Cb 0.57 -3.65 0.01 0.00 1.02 0.00 0.00 30.24 28.19 1wh3 n GLN 53 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1wh3 n GLY 54 N -0.52 0.76 2.81 1.08 0.00 -1.26 -5.07 105.19 102.98 1wh3 n GLY 54 Ca 0.02 -0.57 -0.15 0.00 0.00 0.00 0.00 46.02 45.32 1wh3 n GLY 54 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1wh3 s GLN 55 N -4.92 -0.01 -0.07 1.61 -2.07 0.61 -5.12 119.66 109.68 1wh3 s GLN 55 Ca 0.04 0.23 -0.30 0.00 -1.82 0.00 0.00 55.36 53.51 1wh3 s GLN 55 Cb -0.02 -0.23 -0.04 0.00 -1.09 0.00 0.00 33.01 31.64 1wh3 s GLN 55 CO 0.06 -0.16 1.35 0.08 -1.32 0.00 0.00 175.29 175.29 1wh3 s VAL 56 N 1.07 3.99 -0.10 3.63 1.01 -1.26 -0.91 120.40 127.83 1wh3 s VAL 56 Ca -0.09 1.28 -0.25 0.00 0.00 0.00 0.00 61.98 62.93 1wh3 s VAL 56 Cb -0.12 -3.83 -0.03 0.00 0.00 0.00 0.00 36.38 32.40 1wh3 s VAL 56 CO -0.04 -0.05 0.77 -0.76 0.00 0.00 0.00 175.10 175.02 1wh3 s LEU 57 N 2.93 4.27 0.00 3.92 1.43 -1.07 -4.98 118.68 125.17 1wh3 s LEU 57 Ca 0.61 1.21 -0.10 0.00 -1.03 0.00 0.00 54.13 54.82 1wh3 s LEU 57 Cb -0.27 -3.18 0.14 0.00 0.03 0.00 0.00 46.19 42.91 1wh3 s LEU 57 CO 0.22 -0.23 0.74 0.00 0.23 0.00 0.00 176.35 177.31 1wh3 n GLN 58 N 4.35 -1.02 -0.08 1.70 1.13 -1.26 -4.79 117.38 117.41 1wh3 n GLN 58 Ca 0.01 -1.15 -0.10 0.00 -1.94 0.00 0.00 57.00 53.82 1wh3 n GLN 58 Cb 0.50 -0.81 -0.08 0.00 0.11 0.00 0.00 30.24 29.96 1wh3 n GLN 58 CO 0.00 0.00 0.00 -0.40 -1.44 0.00 0.00 177.06 175.22 1wh3 n ASP 59 N -3.60 2.45 0.11 1.08 5.75 -1.26 -4.40 116.55 116.67 1wh3 n ASP 59 Ca 0.09 -0.07 -0.02 0.00 -0.01 0.00 0.00 54.79 54.79 1wh3 n ASP 59 Cb 0.33 0.03 -0.02 0.00 -1.03 0.00 0.00 41.12 40.43 1wh3 n ASP 59 CO 0.00 0.00 0.00 4.11 -0.11 0.00 0.00 177.20 181.20 1wh3 h TRP 60 N 0.00 0.00 -4.12 2.11 0.09 -1.96 -1.91 115.95 110.15 1wh3 h TRP 60 Ca -0.37 0.00 -0.50 0.00 0.09 0.00 0.00 58.89 58.11 1wh3 h TRP 60 Cb 1.64 0.00 0.08 0.00 0.08 0.00 0.00 29.16 30.97 1wh3 h TRP 60 CO 0.01 0.72 0.41 -0.51 0.09 0.00 0.00 178.44 179.17 1wh3 s LEU 61 N -6.63 3.63 0.53 0.11 1.43 -1.26 -4.70 118.68 111.78 1wh3 s LEU 61 Ca 0.02 2.13 0.06 0.00 -1.03 0.00 0.00 54.13 55.31 1wh3 s LEU 61 Cb 0.09 -4.57 0.05 0.00 0.03 0.00 0.00 46.19 41.79 1wh3 s LEU 61 CO 0.78 -1.36 0.73 -0.83 0.23 0.00 0.00 176.35 175.89 1wh3 s GLY 62 N -2.03 1.84 -0.04 -3.19 0.00 -1.26 -0.20 107.32 102.44 1wh3 s GLY 62 Ca 0.71 -1.73 -0.19 0.00 0.00 0.00 0.00 44.72 43.52 1wh3 s GLY 62 CO 0.32 -1.40 0.80 1.41 0.00 0.00 0.00 173.10 174.23 1wh3 h LEU 63 N 0.24 -0.27 -1.45 0.66 4.07 -1.68 -3.16 115.31 113.72 1wh3 h LEU 63 Ca -0.37 -0.22 0.02 0.00 0.08 0.00 0.00 57.88 57.38 1wh3 h LEU 63 Cb 1.28 0.07 -0.00 0.00 1.08 0.00 0.00 40.66 43.09 1wh3 h LEU 63 CO 0.45 0.23 0.54 1.23 -1.08 0.00 0.00 178.44 179.81 1wh3 h GLY 64 N -0.95 0.00 0.46 0.83 0.00 -1.85 0.00 103.07 101.57 1wh3 h GLY 64 Ca -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.29 1wh3 h GLY 64 CO 0.05 0.00 -0.05 -2.22 0.00 0.00 0.00 176.54 174.32 1wh3 h ILE 65 N 0.00 1.09 -0.24 2.60 5.03 -1.87 -3.32 117.51 120.80 1wh3 h ILE 65 Ca 0.03 -1.09 -0.12 0.00 -0.12 0.00 0.00 64.86 63.56 1wh3 h ILE 65 Cb 1.11 1.75 -0.00 0.00 -3.03 0.00 0.00 36.82 36.65 1wh3 h ILE 65 CO -0.00 0.25 -0.30 1.88 -0.68 0.00 0.00 178.15 179.30 1wh3 h TYR 66 N -0.69 0.77 0.00 1.37 0.05 -1.11 -3.48 116.97 113.88 1wh3 h TYR 66 Ca -0.02 -0.25 0.00 0.00 0.05 0.00 0.00 58.73 58.52 1wh3 h TYR 66 Cb 0.53 -0.15 0.00 0.00 1.01 0.00 0.00 36.73 38.11 1wh3 h TYR 66 CO 0.09 0.98 0.00 0.41 -1.05 0.00 0.00 178.16 178.58 1wh3 n GLY 67 N 0.25 1.66 3.69 3.88 0.00 -0.52 -5.08 105.19 109.07 1wh3 n GLY 67 Ca -0.05 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.54 1wh3 n GLY 67 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1wh3 n ILE 68 N -0.70 0.31 -3.91 -0.61 5.41 -1.24 -4.98 119.36 113.65 1wh3 n ILE 68 Ca 0.00 -0.06 -0.31 0.00 1.00 0.00 0.00 62.75 63.39 1wh3 n ILE 68 Cb 0.00 -2.02 -0.04 0.00 -0.71 0.00 0.00 39.64 36.87 1wh3 n ILE 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1wh3 s GLN 69 N 2.51 3.45 0.61 0.38 -2.07 -1.26 -4.85 119.66 118.43 1wh3 s GLN 69 Ca 0.82 -0.44 -0.18 0.00 -1.82 0.00 0.00 55.36 53.74 1wh3 s GLN 69 Cb -0.53 -3.02 -0.05 0.00 -1.09 0.00 0.00 33.01 28.32 1wh3 s GLN 69 CO 0.38 0.59 0.84 -3.47 -1.32 0.00 0.00 175.29 172.32 1wh3 n ASP 70 N 0.20 0.23 -2.50 12.60 -0.08 -1.26 -2.66 116.55 123.09 1wh3 n ASP 70 Ca -0.05 0.77 -0.17 0.00 -1.51 0.00 0.00 54.79 53.82 1wh3 n ASP 70 Cb 0.51 -1.33 0.04 0.00 2.34 0.00 0.00 41.12 42.68 1wh3 n ASP 70 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08 1wh3 n SER 71 N -0.54 -5.15 -4.93 1.67 2.88 0.14 -4.96 113.62 102.73 1wh3 n SER 71 Ca 0.13 -0.27 -0.25 0.00 -1.33 0.00 0.00 58.87 57.15 1wh3 n SER 71 Cb 0.48 -3.93 0.00 0.00 -0.75 0.00 0.00 64.21 60.01 1wh3 n SER 71 CO 0.00 0.00 0.00 1.51 -1.23 0.00 0.00 175.04 175.32 1wh3 s ASP 72 N -2.91 6.12 -0.38 -3.46 -4.77 -1.09 -4.87 116.67 105.32 1wh3 s ASP 72 Ca 0.29 0.63 -0.08 0.00 -3.30 0.00 0.00 52.55 50.09 1wh3 s ASP 72 Cb -0.13 -1.99 0.06 0.00 -1.09 0.00 0.00 42.92 39.77 1wh3 s ASP 72 CO 0.36 -0.56 0.18 -0.89 0.70 0.00 0.00 175.17 174.96 1wh3 s THR 73 N -2.59 4.01 -0.22 2.11 2.01 -1.26 -0.31 115.64 119.38 1wh3 s THR 73 Ca 0.46 -1.25 -0.13 0.00 0.31 0.00 0.00 61.69 61.08 1wh3 s THR 73 Cb -0.10 -3.36 -0.05 0.00 0.01 0.00 0.00 72.50 69.00 1wh3 s THR 73 CO 0.41 -0.33 0.27 -0.76 -0.69 0.00 0.00 174.62 173.51 1wh3 s LEU 74 N 1.41 4.14 0.20 4.42 1.43 0.11 -4.94 118.68 125.45 1wh3 s LEU 74 Ca 0.01 0.30 -0.24 0.00 -1.03 0.00 0.00 54.13 53.17 1wh3 s LEU 74 Cb -0.21 -2.29 -0.08 0.00 0.03 0.00 0.00 46.19 43.64 1wh3 s LEU 74 CO 0.03 0.01 0.78 -0.63 0.23 0.00 0.00 176.35 176.76 1wh3 s ILE 75 N 1.13 4.41 -0.12 -0.59 -1.09 -1.24 -0.53 121.20 123.18 1wh3 s ILE 75 Ca 0.13 1.59 0.03 0.00 -2.23 0.00 0.00 60.65 60.17 1wh3 s ILE 75 Cb -0.14 -4.04 0.01 0.00 -1.58 0.00 0.00 42.46 36.71 1wh3 s ILE 75 CO 0.06 0.38 -0.21 -0.22 -1.23 0.00 0.00 174.94 173.72 1wh3 s LEU 76 N -1.51 2.02 -0.04 2.97 2.96 -0.77 -3.19 118.68 121.12 1wh3 s LEU 76 Ca 0.40 -0.54 -0.01 0.00 -0.22 0.00 0.00 54.13 53.75 1wh3 s LEU 76 Cb -0.21 -1.34 0.03 0.00 0.50 0.00 0.00 46.19 45.18 1wh3 s LEU 76 CO 0.24 0.10 0.07 -0.44 -1.32 0.00 0.00 176.35 175.00 1wh3 s SER 77 N 0.65 0.45 0.46 3.68 0.01 -1.18 -3.55 113.70 114.23 1wh3 s SER 77 Ca -0.12 0.13 -0.23 0.00 1.31 0.00 0.00 55.95 57.04 1wh3 s SER 77 Cb -0.16 -0.01 -0.07 0.00 0.21 0.00 0.00 66.02 65.98 1wh3 s SER 77 CO 0.03 -0.18 1.16 -0.75 0.41 0.00 0.00 173.24 173.90 1wh3 s LYS 78 N 1.58 3.76 0.47 12.44 2.20 -1.26 -2.82 119.74 136.10 1wh3 s LYS 78 Ca -0.03 1.75 -0.22 0.00 -0.36 0.00 0.00 55.97 57.11 1wh3 s LYS 78 Cb -0.12 -2.39 -0.07 0.00 -1.51 0.00 0.00 37.83 33.73 1wh3 s LYS 78 CO -0.04 -0.55 1.13 0.15 -0.36 0.00 0.00 175.35 175.69 1wh3 s LYS 79 N -2.72 3.74 -0.55 4.03 -0.14 -0.18 -4.98 119.74 118.95 1wh3 s LYS 79 Ca 0.64 1.68 -0.12 0.00 -1.36 0.00 0.00 55.97 56.81 1wh3 s LYS 79 Cb -0.28 -2.33 0.14 0.00 -1.68 0.00 0.00 37.83 33.68 1wh3 s LYS 79 CO 0.34 -0.54 0.46 0.15 -0.76 0.00 0.00 175.35 175.00 1wh3 s LYS 80 N -2.82 2.80 0.00 1.68 -0.14 -1.26 -4.91 119.74 115.09 1wh3 s LYS 80 Ca 0.65 -1.90 0.00 0.00 -1.36 0.00 0.00 55.97 53.36 1wh3 s LYS 80 Cb -0.26 -4.10 0.00 0.00 -1.68 0.00 0.00 37.83 31.79 1wh3 s LYS 80 CO 0.31 -1.25 0.00 0.41 -0.76 0.00 0.00 175.35 174.06 1wh3 n GLY 81 N 4.80 1.26 3.21 -3.33 0.00 -1.26 -5.16 105.19 104.71 1wh3 n GLY 81 Ca -0.06 0.38 0.04 0.00 0.00 0.00 0.00 46.02 46.38 1wh3 n GLY 81 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wh3 s SER 82 N 2.00 -0.32 0.01 1.61 0.15 -1.26 -5.18 113.70 110.71 1wh3 s SER 82 Ca 0.00 0.31 0.00 0.00 0.70 0.00 0.00 55.95 56.97 1wh3 s SER 82 Cb 0.00 1.31 -0.01 0.00 -1.71 0.00 0.00 66.02 65.62 1wh3 s SER 82 CO 0.00 -0.06 -0.02 -0.83 1.20 0.00 0.00 173.24 173.52 1wh3 s GLY 83 N 2.60 0.16 0.72 9.45 0.00 -1.26 -5.15 107.32 113.84 1wh3 s GLY 83 Ca -0.02 -0.28 -0.12 0.00 0.00 0.00 0.00 44.72 44.30 1wh3 s GLY 83 CO -0.13 -0.30 1.10 2.56 0.00 0.00 0.00 173.10 176.33 1wh3 s PRO 84 N -0.59 2.49 -0.46 2.90 0.04 -1.26 -5.01 135.00 133.10 1wh3 s PRO 84 Ca -0.05 1.26 -0.10 0.00 0.04 0.00 0.00 61.00 62.16 1wh3 s PRO 84 Cb -0.04 -1.92 0.11 0.00 0.04 0.00 0.00 34.50 32.69 1wh3 s PRO 84 CO -0.00 -1.48 0.33 -1.12 0.04 0.00 0.00 177.00 174.77 1wh3 s SER 85 N -3.05 5.72 -0.31 6.66 0.01 -1.26 -5.05 113.70 116.42 1wh3 s SER 85 Ca 0.64 -1.79 -0.29 0.00 1.31 0.00 0.00 55.95 55.81 1wh3 s SER 85 Cb -0.19 -2.02 0.00 0.00 0.21 0.00 0.00 66.02 64.03 1wh3 s SER 85 CO 0.50 -0.66 1.30 -0.55 0.41 0.00 0.00 173.24 174.24 1wh3 s SER 86 N 2.57 6.66 0.00 2.44 0.15 -1.26 -5.32 113.70 118.95 1wh3 s SER 86 Ca 0.05 1.18 0.22 0.00 0.70 0.00 0.00 55.95 58.10 1wh3 s SER 86 Cb -0.26 -2.54 1.32 0.00 -1.71 0.00 0.00 66.02 62.84 1wh3 s SER 86 CO 0.00 -1.10 1.70 0.61 1.20 0.00 0.00 173.24 175.66