#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wh3 s SER 2 N 0.00 2.20 -0.44 1.61 0.01 -1.26 -5.06 113.70 110.76 1wh3 s SER 2 Ca 0.00 -0.53 -0.41 0.00 1.31 0.00 0.00 55.95 56.32 1wh3 s SER 2 Cb 0.00 -0.16 -0.16 0.00 0.21 0.00 0.00 66.02 65.91 1wh3 s SER 2 CO 0.00 0.09 2.13 -0.24 0.41 0.00 0.00 173.24 175.63 1wh3 n SER 3 N 1.71 1.31 -2.56 2.44 2.88 -1.26 -4.73 113.62 113.41 1wh3 n SER 3 Ca -0.18 0.62 -0.02 0.00 -1.33 0.00 0.00 58.87 57.95 1wh3 n SER 3 Cb 0.54 -1.04 0.11 0.00 -0.75 0.00 0.00 64.21 63.08 1wh3 n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wh3 n GLY 4 N 6.93 1.65 0.38 0.46 0.00 -1.26 -5.01 105.19 108.33 1wh3 n GLY 4 Ca 0.48 -0.15 -0.14 0.00 0.00 0.00 0.00 46.02 46.22 1wh3 n GLY 4 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1wh3 h SER 5 N 1.02 -0.78 -3.36 1.61 0.02 -2.04 -3.43 113.55 106.60 1wh3 h SER 5 Ca -0.39 0.03 -0.53 0.00 -0.84 0.00 0.00 61.79 60.06 1wh3 h SER 5 Cb 1.27 0.20 0.05 0.00 0.14 0.00 0.00 62.40 64.07 1wh3 h SER 5 CO -0.16 -0.39 0.75 -0.55 -1.14 0.00 0.00 176.83 175.34 1wh3 s SER 6 N -4.48 6.67 0.00 3.07 0.15 -1.26 -4.93 113.70 112.92 1wh3 s SER 6 Ca -0.13 2.64 0.00 0.00 0.70 0.00 0.00 55.95 59.15 1wh3 s SER 6 Cb 0.01 -2.62 0.00 0.00 -1.71 0.00 0.00 66.02 61.70 1wh3 s SER 6 CO 0.40 -0.69 0.00 0.61 1.20 0.00 0.00 173.24 174.76 1wh3 n GLY 7 N 2.28 4.01 3.95 9.45 0.00 -1.26 -4.69 105.19 118.93 1wh3 n GLY 7 Ca 0.07 -1.14 -0.23 0.00 0.00 0.00 0.00 46.02 44.72 1wh3 n GLY 7 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1wh3 s ILE 8 N -2.00 4.36 -0.12 -0.61 -4.36 -0.79 -4.87 121.20 112.81 1wh3 s ILE 8 Ca 0.00 -0.54 -0.02 0.00 -0.26 0.00 0.00 60.65 59.83 1wh3 s ILE 8 Cb 0.00 -3.59 -0.03 0.00 1.25 0.00 0.00 42.46 40.09 1wh3 s ILE 8 CO 0.00 -0.39 -0.04 -1.58 0.24 0.00 0.00 174.94 173.18 1wh3 s GLN 9 N -4.44 3.26 -0.03 0.37 0.74 -1.26 -2.25 119.66 116.05 1wh3 s GLN 9 Ca 0.45 -0.50 0.02 0.00 0.05 0.00 0.00 55.36 55.38 1wh3 s GLN 9 Cb -0.10 -2.79 0.01 0.00 1.10 0.00 0.00 33.01 31.23 1wh3 s GLN 9 CO 0.37 0.46 -0.09 0.14 -0.55 0.00 0.00 175.29 175.62 1wh3 s VAL 10 N -0.24 0.82 -0.38 1.34 -7.23 -0.94 0.12 120.40 113.88 1wh3 s VAL 10 Ca 0.04 -0.35 -0.17 0.00 -1.81 0.00 0.00 61.98 59.68 1wh3 s VAL 10 Cb -0.13 -0.74 0.00 0.00 0.56 0.00 0.00 36.38 36.07 1wh3 s VAL 10 CO 0.02 0.26 0.47 -0.36 -0.31 0.00 0.00 175.10 175.19 1wh3 s PHE 11 N 0.37 3.17 -0.49 2.82 0.08 0.46 -0.47 117.98 123.92 1wh3 s PHE 11 Ca -0.06 -0.06 -0.19 0.00 0.12 0.00 0.00 56.93 56.74 1wh3 s PHE 11 Cb -0.11 -2.90 0.05 0.00 -0.57 0.00 0.00 43.02 39.49 1wh3 s PHE 11 CO 0.01 -0.60 0.62 0.08 -0.10 0.00 0.00 175.22 175.23 1wh3 s VAL 12 N 2.27 4.87 -0.56 -0.44 1.01 -0.60 -0.68 120.40 126.28 1wh3 s VAL 12 Ca 0.15 -0.38 -0.25 0.00 0.00 0.00 0.00 61.98 61.50 1wh3 s VAL 12 Cb -0.16 -4.27 0.04 0.00 0.00 0.00 0.00 36.38 31.99 1wh3 s VAL 12 CO 0.14 -0.75 0.99 -0.75 0.00 0.00 0.00 175.10 174.73 1wh3 s LYS 13 N 2.64 3.36 0.54 2.72 2.20 -0.33 -2.62 119.74 128.26 1wh3 s LYS 13 Ca 0.16 -0.17 -0.19 0.00 -0.36 0.00 0.00 55.97 55.41 1wh3 s LYS 13 Cb -0.18 -4.05 -0.06 0.00 -1.51 0.00 0.00 37.83 32.03 1wh3 s LYS 13 CO 0.13 -1.54 1.10 0.54 -0.36 0.00 0.00 175.35 175.22 1wh3 s ASN 14 N 2.89 5.83 0.00 1.43 2.20 -0.18 -1.95 114.94 125.17 1wh3 s ASN 14 Ca 0.33 2.08 0.16 0.00 -0.94 0.00 0.00 52.86 54.48 1wh3 s ASN 14 Cb -0.12 -2.57 0.91 0.00 -2.00 0.00 0.00 41.25 37.47 1wh3 s ASN 14 CO 0.20 -1.14 1.36 -0.81 -2.94 0.00 0.00 177.10 173.77 1wh3 n PRO 15 N -1.34 0.45 -0.02 3.55 -0.04 -1.24 -2.28 135.00 134.08 1wh3 n PRO 15 Ca 0.11 0.02 -0.06 0.00 -0.04 0.00 0.00 63.50 63.53 1wh3 n PRO 15 Cb 0.52 -1.50 -0.13 0.00 -0.04 0.00 0.00 33.50 32.35 1wh3 n PRO 15 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1wh3 n ASP 16 N -1.04 0.75 0.00 3.54 8.00 -1.26 -5.02 116.55 121.51 1wh3 n ASP 16 Ca 0.11 0.35 0.00 0.00 0.71 0.00 0.00 54.79 55.96 1wh3 n ASP 16 Cb 0.06 0.16 0.00 0.00 -0.02 0.00 0.00 41.12 41.33 1wh3 n ASP 16 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1wh3 n GLY 17 N 1.53 1.95 0.00 0.44 0.00 -0.97 -5.18 105.19 102.97 1wh3 n GLY 17 Ca -0.17 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.32 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 3.43 3.01 -0.02 0.00 -1.26 -4.95 105.19 105.41 1wh3 n GLY 18 Ca 0.00 -1.55 -0.12 0.00 0.00 0.00 0.00 46.02 44.35 1wh3 n GLY 18 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wh3 s SER 19 N 0.00 -0.09 0.08 1.61 0.15 -1.26 -1.01 113.70 113.19 1wh3 s SER 19 Ca 0.00 0.14 0.10 0.00 0.70 0.00 0.00 55.95 56.89 1wh3 s SER 19 Cb 0.00 0.23 -0.03 0.00 -1.71 0.00 0.00 66.02 64.51 1wh3 s SER 19 CO 0.00 -0.10 -0.25 -0.31 1.20 0.00 0.00 173.24 173.77 1wh3 s TYR 20 N -0.22 2.21 -0.49 3.44 2.02 -1.08 -4.89 117.35 118.36 1wh3 s TYR 20 Ca -0.03 -0.40 -0.24 0.00 -0.37 0.00 0.00 57.07 56.04 1wh3 s TYR 20 Cb -0.02 -1.27 0.03 0.00 -0.40 0.00 0.00 41.96 40.30 1wh3 s TYR 20 CO 0.00 0.20 0.85 0.00 -1.57 0.00 0.00 175.55 175.04 1wh3 s ALA 21 N -0.92 3.24 0.36 3.71 0.00 -1.26 -1.56 121.76 125.33 1wh3 s ALA 21 Ca 0.12 -1.10 0.01 0.00 0.00 0.00 0.00 51.96 50.99 1wh3 s ALA 21 Cb -0.10 -3.58 -0.02 0.00 0.00 0.00 0.00 23.12 19.42 1wh3 s ALA 21 CO 0.04 -2.11 0.55 0.71 0.00 0.00 0.00 175.76 174.95 1wh3 s TYR 22 N 3.55 3.40 -0.21 0.00 1.51 0.39 -4.91 117.35 121.07 1wh3 s TYR 22 Ca 0.30 0.23 0.01 0.00 -1.01 0.00 0.00 57.07 56.60 1wh3 s TYR 22 Cb -0.12 -1.97 0.05 0.00 -0.11 0.00 0.00 41.96 39.81 1wh3 s TYR 22 CO 0.21 0.03 -0.09 0.00 -1.11 0.00 0.00 175.55 174.60 1wh3 s ALA 23 N -2.32 1.99 -0.14 3.71 0.00 -1.26 -2.22 121.76 121.51 1wh3 s ALA 23 Ca 0.42 -1.26 -0.12 0.00 0.00 0.00 0.00 51.96 51.00 1wh3 s ALA 23 Cb -0.10 -1.33 0.04 0.00 0.00 0.00 0.00 23.12 21.73 1wh3 s ALA 23 CO 0.35 -0.95 0.36 -1.50 0.00 0.00 0.00 175.76 174.02 1wh3 s ILE 24 N 1.39 -0.01 0.40 0.00 2.07 -0.95 -4.99 121.20 119.12 1wh3 s ILE 24 Ca -0.03 0.02 -0.25 0.00 -1.41 0.00 0.00 60.65 58.98 1wh3 s ILE 24 Cb -0.17 -0.51 -0.08 0.00 0.13 0.00 0.00 42.46 41.82 1wh3 s ILE 24 CO -0.07 0.01 1.13 0.20 -1.91 0.00 0.00 174.94 174.30 1wh3 s ASN 25 N 0.40 6.57 0.54 4.50 -0.87 -1.26 -1.89 114.94 122.93 1wh3 s ASN 25 Ca -0.02 2.26 0.34 0.00 -1.57 0.00 0.00 52.86 53.86 1wh3 s ASN 25 Cb -0.04 -2.61 1.39 0.00 -0.02 0.00 0.00 41.25 39.98 1wh3 s ASN 25 CO -0.02 -0.63 1.99 1.55 -2.57 0.00 0.00 177.10 177.41 1wh3 h PRO 26 N 2.58 0.00 0.00 -0.60 0.13 -1.95 -2.73 132.00 129.43 1wh3 h PRO 26 Ca -0.49 0.00 -0.15 0.00 -0.87 0.00 0.00 66.00 64.50 1wh3 h PRO 26 Cb 1.23 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.34 1wh3 h PRO 26 CO 0.62 0.00 -0.73 -0.91 -0.23 0.00 0.00 178.00 176.76 1wh3 h ASN 27 N 0.00 0.00 -3.19 1.44 2.35 -1.98 -2.60 115.58 111.60 1wh3 h ASN 27 Ca 0.00 0.00 -0.40 0.00 -0.55 0.00 0.00 56.30 55.35 1wh3 h ASN 27 Cb 0.48 0.00 0.21 0.00 0.05 0.00 0.00 38.32 39.06 1wh3 h ASN 27 CO 0.00 0.70 -0.04 -0.55 -1.65 0.00 0.00 177.43 175.89 1wh3 s SER 28 N -6.54 -0.36 0.03 5.81 0.15 -1.03 -4.82 113.70 106.95 1wh3 s SER 28 Ca 0.03 0.85 -0.08 0.00 0.70 0.00 0.00 55.95 57.44 1wh3 s SER 28 Cb 0.08 -1.21 -0.05 0.00 -1.71 0.00 0.00 66.02 63.13 1wh3 s SER 28 CO 0.78 -4.93 0.32 -0.36 1.20 0.00 0.00 173.24 170.24 1wh3 s PHE 29 N -2.50 3.59 0.19 3.44 0.08 -1.26 -3.20 117.98 118.32 1wh3 s PHE 29 Ca 0.69 0.67 -0.14 0.00 0.12 0.00 0.00 56.93 58.26 1wh3 s PHE 29 Cb -0.13 -2.06 0.19 0.00 -0.57 0.00 0.00 43.02 40.45 1wh3 s PHE 29 CO 0.58 0.58 1.26 -0.89 -0.10 0.00 0.00 175.22 176.65 1wh3 n ILE 30 N 1.09 -0.43 -0.34 0.64 2.08 0.24 0.94 119.36 123.58 1wh3 n ILE 30 Ca -0.10 1.91 0.11 0.00 0.56 0.00 0.00 62.75 65.23 1wh3 n ILE 30 Cb 0.53 -2.52 0.23 0.00 -0.75 0.00 0.00 39.64 37.13 1wh3 n ILE 30 CO 0.00 0.00 0.00 0.25 0.56 0.00 0.00 176.55 177.36 1wh3 h LEU 31 N 0.00 -0.63 -1.00 1.39 5.85 -1.78 0.45 115.31 119.58 1wh3 h LEU 31 Ca 0.28 0.28 0.38 0.00 0.84 0.00 0.00 57.88 59.67 1wh3 h LEU 31 Cb 0.48 0.53 -0.18 0.00 0.37 0.00 0.00 40.66 41.86 1wh3 h LEU 31 CO -0.81 -0.34 0.41 0.61 -0.34 0.00 0.00 178.44 177.97 1wh3 n GLY 32 N -1.54 -0.90 0.19 3.75 0.00 0.27 -0.18 105.19 106.77 1wh3 n GLY 32 Ca 0.20 0.85 -0.10 0.00 0.00 0.00 0.00 46.02 46.97 1wh3 n GLY 32 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1wh3 h LEU 33 N 0.00 -0.32 -0.27 0.99 5.85 -0.21 -3.20 115.31 118.15 1wh3 h LEU 33 Ca 0.79 -0.18 0.06 0.00 0.84 0.00 0.00 57.88 59.39 1wh3 h LEU 33 Cb 2.00 0.08 -0.08 0.00 0.37 0.00 0.00 40.66 43.04 1wh3 h LEU 33 CO -0.81 0.17 -0.32 0.11 -0.34 0.00 0.00 178.44 177.25 1wh3 h LYS 34 N -0.97 -0.30 -0.92 1.25 1.57 -0.89 -1.27 116.57 115.05 1wh3 h LYS 34 Ca -0.04 0.02 0.22 0.00 -1.87 0.00 0.00 60.65 58.98 1wh3 h LYS 34 Cb 0.48 0.07 -0.17 0.00 0.08 0.00 0.00 32.23 32.69 1wh3 h LYS 34 CO 0.06 -0.20 -0.07 0.37 -0.57 0.00 0.00 179.45 179.04 1wh3 h GLN 35 N -0.31 0.03 -0.67 3.15 -0.00 -0.68 1.19 115.11 117.81 1wh3 h GLN 35 Ca 0.13 -0.00 0.07 0.00 -0.00 0.00 0.00 58.65 58.85 1wh3 h GLN 35 Cb 0.53 -0.01 -0.04 0.00 0.00 0.00 0.00 27.48 27.97 1wh3 h GLN 35 CO -0.44 0.02 0.44 1.96 0.00 0.00 0.00 178.83 180.81 1wh3 h GLN 36 N 0.03 0.65 -0.08 1.69 4.20 -1.23 -0.74 115.11 119.63 1wh3 h GLN 36 Ca 0.50 -0.04 -0.16 0.00 0.06 0.00 0.00 58.65 59.02 1wh3 h GLN 36 Cb 0.92 -0.15 -0.01 0.00 0.30 0.00 0.00 27.48 28.55 1wh3 h GLN 36 CO -0.88 0.43 -0.64 0.82 -0.67 0.00 0.00 178.83 177.89 1wh3 h ILE 37 N 0.66 1.39 0.00 2.54 2.04 0.16 0.47 117.51 124.77 1wh3 h ILE 37 Ca 0.29 -2.03 -0.12 0.00 1.00 0.00 0.00 64.86 63.99 1wh3 h ILE 37 Cb 0.29 2.03 -0.02 0.00 -0.74 0.00 0.00 36.82 38.38 1wh3 h ILE 37 CO -0.09 0.60 -0.59 -0.08 0.00 0.00 0.00 178.15 177.99 1wh3 h GLU 38 N 0.21 0.00 0.00 2.37 4.81 0.17 0.33 114.58 122.47 1wh3 h GLU 38 Ca -0.01 0.00 -0.20 0.00 -0.13 0.00 0.00 59.36 59.02 1wh3 h GLU 38 Cb 1.16 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.51 1wh3 h GLU 38 CO 0.10 0.59 -1.40 0.22 -0.73 0.00 0.00 179.01 177.79 1wh3 h ASP 39 N 0.00 0.00 0.14 1.04 1.82 -1.09 -0.24 116.42 118.09 1wh3 h ASP 39 Ca -0.01 0.00 -0.33 0.00 -0.39 0.00 0.00 57.03 56.31 1wh3 h ASP 39 Cb 1.11 0.00 -0.00 0.00 0.68 0.00 0.00 39.33 41.12 1wh3 h ASP 39 CO 0.08 0.71 -1.70 1.56 -1.61 0.00 0.00 179.24 178.28 1wh3 h GLN 40 N 0.00 0.30 0.05 0.28 1.08 -0.85 -3.40 115.11 112.57 1wh3 h GLN 40 Ca -0.18 -0.51 -0.37 0.00 -1.45 0.00 0.00 58.65 56.14 1wh3 h GLN 40 Cb 1.70 0.19 -0.05 0.00 -0.05 0.00 0.00 27.48 29.27 1wh3 h GLN 40 CO 0.06 1.24 -2.22 1.04 -0.95 0.00 0.00 178.83 178.01 1wh3 n GLN 41 N -3.70 0.70 0.00 1.46 6.02 0.12 -5.01 117.38 116.97 1wh3 n GLN 41 Ca -0.27 0.19 0.00 0.00 -0.01 0.00 0.00 57.00 56.91 1wh3 n GLN 41 Cb 1.00 -1.62 0.00 0.00 1.02 0.00 0.00 30.24 30.64 1wh3 n GLN 41 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1wh3 n GLY 42 N 2.06 2.45 3.76 1.08 0.00 -0.10 -5.02 105.19 109.41 1wh3 n GLY 42 Ca -0.37 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.24 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 4.47 0.80 0.99 0.20 -1.25 -4.89 118.68 119.00 1wh3 s LEU 43 Ca 0.00 2.47 -0.11 0.00 0.69 0.00 0.00 54.13 57.19 1wh3 s LEU 43 Cb 0.00 -3.63 0.07 0.00 -0.43 0.00 0.00 46.19 42.20 1wh3 s LEU 43 CO 0.00 -0.39 1.09 -2.16 -0.29 0.00 0.00 176.35 174.61 1wh3 s PRO 44 N -1.32 2.07 0.06 0.98 0.04 -1.26 -3.88 135.00 131.69 1wh3 s PRO 44 Ca 0.49 1.11 -0.15 0.00 0.04 0.00 0.00 61.00 62.49 1wh3 s PRO 44 Cb -0.36 -1.88 -0.25 0.00 0.04 0.00 0.00 34.50 32.05 1wh3 s PRO 44 CO 0.46 -1.76 1.15 0.87 0.04 0.00 0.00 177.00 177.76 1wh3 h LYS 45 N -1.21 0.65 0.00 4.56 1.57 -1.94 -2.36 116.57 117.84 1wh3 h LYS 45 Ca -0.45 -0.75 0.00 0.00 -1.87 0.00 0.00 60.65 57.59 1wh3 h LYS 45 Cb 1.24 0.22 0.00 0.00 0.08 0.00 0.00 32.23 33.77 1wh3 h LYS 45 CO 0.52 1.32 0.15 0.36 -0.57 0.00 0.00 179.45 181.23 1wh3 n LYS 46 N -3.88 0.10 -0.11 3.15 2.85 -1.26 -1.93 118.16 117.08 1wh3 n LYS 46 Ca -0.12 0.58 -0.21 0.00 -1.05 0.00 0.00 58.31 57.51 1wh3 n LYS 46 Cb 0.89 -1.99 -0.09 0.00 -0.65 0.00 0.00 35.03 33.19 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 -2.08 0.50 -2.04 -1.58 1.13 -1.18 -4.75 117.38 107.38 1wh3 n GLN 47 Ca -0.01 0.18 -0.39 0.00 -1.94 0.00 0.00 57.00 54.83 1wh3 n GLN 47 Cb 0.17 -1.35 -0.00 0.00 0.11 0.00 0.00 30.24 29.17 1wh3 n GLN 47 CO 0.00 0.00 0.00 1.14 -1.44 0.00 0.00 177.06 176.76 1wh3 s GLN 48 N -2.42 3.97 -0.19 -1.09 -2.07 -0.81 0.56 119.66 117.61 1wh3 s GLN 48 Ca -0.31 2.17 -0.05 0.00 -1.82 0.00 0.00 55.36 55.36 1wh3 s GLN 48 Cb 0.10 -2.76 0.07 0.00 -1.09 0.00 0.00 33.01 29.34 1wh3 s GLN 48 CO 0.43 -0.50 0.14 -1.14 -1.32 0.00 0.00 175.29 172.90 1wh3 s GLN 49 N -2.24 0.11 0.07 9.60 0.74 0.25 -4.84 119.66 123.36 1wh3 s GLN 49 Ca 0.57 0.00 -0.09 0.00 0.05 0.00 0.00 55.36 55.89 1wh3 s GLN 49 Cb -0.38 -1.60 -0.06 0.00 1.10 0.00 0.00 33.01 32.07 1wh3 s GLN 49 CO 0.49 -0.68 0.38 -0.51 -0.55 0.00 0.00 175.29 174.43 1wh3 s LEU 50 N 2.20 4.35 -0.07 3.68 1.43 -1.26 -2.52 118.68 126.50 1wh3 s LEU 50 Ca 0.04 0.76 -0.04 0.00 -1.03 0.00 0.00 54.13 53.86 1wh3 s LEU 50 Cb -0.16 -2.95 0.04 0.00 0.03 0.00 0.00 46.19 43.14 1wh3 s LEU 50 CO -0.11 0.18 0.16 -1.61 0.23 0.00 0.00 176.35 175.20 1wh3 s GLU 51 N -1.91 0.12 -0.29 1.70 2.02 -1.21 -3.60 118.70 115.53 1wh3 s GLU 51 Ca 0.33 0.37 0.03 0.00 0.02 0.00 0.00 54.97 55.71 1wh3 s GLU 51 Cb -0.14 -0.13 0.08 0.00 0.10 0.00 0.00 34.13 34.04 1wh3 s GLU 51 CO 0.18 -0.14 -0.03 0.12 0.02 0.00 0.00 175.26 175.41 1wh3 s PHE 52 N 1.01 3.37 -1.03 1.61 5.36 -0.82 -3.80 117.98 123.67 1wh3 s PHE 52 Ca -0.08 -2.56 -0.04 0.00 -0.96 0.00 0.00 56.93 53.30 1wh3 s PHE 52 Cb -0.10 -2.32 0.00 0.00 -0.34 0.00 0.00 43.02 40.27 1wh3 s PHE 52 CO -0.05 -0.90 0.49 1.04 -1.46 0.00 0.00 175.22 174.33 1wh3 n GLN 53 N 4.38 -3.73 -2.28 10.12 1.13 -1.26 -2.77 117.38 122.98 1wh3 n GLN 53 Ca -0.06 0.61 -0.06 0.00 -1.94 0.00 0.00 57.00 55.55 1wh3 n GLN 53 Cb 0.42 -4.85 0.00 0.00 0.11 0.00 0.00 30.24 25.93 1wh3 n GLN 53 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1wh3 n GLY 54 N -1.32 0.25 2.96 1.08 0.00 -1.26 -5.04 105.19 101.86 1wh3 n GLY 54 Ca -0.06 -0.60 -0.28 0.00 0.00 0.00 0.00 46.02 45.08 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 -4.55 1.80 -0.21 1.61 -2.07 -1.12 -5.11 119.66 110.02 1wh3 s GLN 55 Ca 0.04 -0.37 -0.28 0.00 -1.82 0.00 0.00 55.36 52.93 1wh3 s GLN 55 Cb -0.02 -1.73 0.00 0.00 -1.09 0.00 0.00 33.01 30.17 1wh3 s GLN 55 CO 0.05 -0.22 0.97 0.08 -1.32 0.00 0.00 175.29 174.85 1wh3 s VAL 56 N 1.50 4.75 0.45 3.63 1.01 -1.26 -1.95 120.40 128.54 1wh3 s VAL 56 Ca 0.02 1.89 -0.14 0.00 0.00 0.00 0.00 61.98 63.75 1wh3 s VAL 56 Cb -0.13 -4.25 -0.08 0.00 0.00 0.00 0.00 36.38 31.92 1wh3 s VAL 56 CO -0.07 -0.10 0.88 -0.76 0.00 0.00 0.00 175.10 175.04 1wh3 s LEU 57 N 2.81 3.77 0.11 3.92 1.43 -1.24 -5.05 118.68 124.44 1wh3 s LEU 57 Ca 0.42 1.38 0.07 0.00 -1.03 0.00 0.00 54.13 54.98 1wh3 s LEU 57 Cb -0.16 -4.28 -0.04 0.00 0.03 0.00 0.00 46.19 41.74 1wh3 s LEU 57 CO 0.09 -0.46 -0.18 -1.10 0.23 0.00 0.00 176.35 174.92 1wh3 s GLN 58 N -3.82 1.09 0.10 1.70 -1.52 -1.26 -4.93 119.66 111.02 1wh3 s GLN 58 Ca 0.56 -1.19 -0.31 0.00 -1.95 0.00 0.00 55.36 52.47 1wh3 s GLN 58 Cb -0.10 -1.21 -0.13 0.00 -0.22 0.00 0.00 33.01 31.34 1wh3 s GLN 58 CO 0.29 0.27 1.61 0.22 -0.25 0.00 0.00 175.29 177.42 1wh3 h ASP 59 N 3.86 -1.00 -0.27 5.90 1.82 -1.97 -1.08 116.42 123.69 1wh3 h ASP 59 Ca -0.44 0.09 0.08 0.00 -0.39 0.00 0.00 57.03 56.37 1wh3 h ASP 59 Cb 1.19 0.34 -0.01 0.00 0.68 0.00 0.00 39.33 41.53 1wh3 h ASP 59 CO 0.44 -0.51 0.35 4.11 -1.61 0.00 0.00 179.24 182.02 1wh3 h TRP 60 N -0.75 0.00 -4.22 0.28 0.09 -1.97 -3.32 115.95 106.06 1wh3 h TRP 60 Ca -0.02 0.00 -0.50 0.00 0.09 0.00 0.00 58.89 58.46 1wh3 h TRP 60 Cb 0.68 0.00 0.04 0.00 0.08 0.00 0.00 29.16 29.96 1wh3 h TRP 60 CO -0.21 0.00 0.37 -0.51 0.09 0.00 0.00 178.44 178.18 1wh3 s LEU 61 N -7.14 3.41 0.32 0.11 1.43 -0.41 -4.92 118.68 111.49 1wh3 s LEU 61 Ca -0.04 1.42 0.09 0.00 -1.03 0.00 0.00 54.13 54.57 1wh3 s LEU 61 Cb 0.14 -4.42 -0.05 0.00 0.03 0.00 0.00 46.19 41.89 1wh3 s LEU 61 CO 0.49 -0.74 0.04 -0.83 0.23 0.00 0.00 176.35 175.54 1wh3 s GLY 62 N -3.78 1.95 0.14 -3.19 0.00 -1.26 -0.59 107.32 100.59 1wh3 s GLY 62 Ca 0.55 -1.87 -0.19 0.00 0.00 0.00 0.00 44.72 43.22 1wh3 s GLY 62 CO 0.45 -1.83 1.70 1.41 0.00 0.00 0.00 173.10 174.83 1wh3 h LEU 63 N 1.77 -0.17 -0.93 0.66 4.07 -1.61 -2.17 115.31 116.93 1wh3 h LEU 63 Ca -0.43 0.07 -0.08 0.00 0.08 0.00 0.00 57.88 57.52 1wh3 h LEU 63 Cb 1.25 0.13 -0.02 0.00 1.08 0.00 0.00 40.66 43.11 1wh3 h LEU 63 CO 0.64 -0.05 -0.06 1.23 -1.08 0.00 0.00 178.44 179.12 1wh3 h GLY 64 N 0.05 0.77 -0.76 0.83 0.00 -1.76 -2.21 103.07 99.99 1wh3 h GLY 64 Ca 0.13 -0.54 0.40 0.00 0.00 0.00 0.00 47.33 47.32 1wh3 h GLY 64 CO -0.24 0.50 0.99 -2.22 0.00 0.00 0.00 176.54 175.56 1wh3 h ILE 65 N 0.66 0.31 0.02 2.60 1.08 -1.69 -0.28 117.51 120.20 1wh3 h ILE 65 Ca 0.12 -0.00 -0.39 0.00 -0.39 0.00 0.00 64.86 64.20 1wh3 h ILE 65 Cb 0.50 0.31 -0.06 0.00 -3.07 0.00 0.00 36.82 34.50 1wh3 h ILE 65 CO 0.03 0.00 -2.41 -1.22 -0.69 0.00 0.00 178.15 173.86 1wh3 n TYR 66 N -4.12 0.18 0.00 1.37 4.01 -1.05 -4.99 117.16 112.55 1wh3 n TYR 66 Ca 0.30 0.04 0.00 0.00 -0.16 0.00 0.00 57.90 58.08 1wh3 n TYR 66 Cb 1.43 -1.02 0.00 0.00 -0.31 0.00 0.00 39.34 39.44 1wh3 n TYR 66 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1wh3 n GLY 67 N 2.22 1.42 3.73 2.72 0.00 -0.12 -5.10 105.19 110.06 1wh3 n GLY 67 Ca -0.44 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.17 1wh3 n GLY 67 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wh3 s ILE 68 N -2.00 4.21 0.56 -0.61 1.01 -1.09 -5.03 121.20 118.25 1wh3 s ILE 68 Ca 0.00 1.76 0.08 0.00 0.00 0.00 0.00 60.65 62.50 1wh3 s ILE 68 Cb 0.00 -4.13 0.08 0.00 0.01 0.00 0.00 42.46 38.43 1wh3 s ILE 68 CO 0.00 0.24 0.70 0.00 0.00 0.00 0.00 174.94 175.88 1wh3 n GLN 69 N 3.01 0.63 -2.24 2.79 6.02 -1.26 -4.79 117.38 121.54 1wh3 n GLN 69 Ca 0.04 -3.09 -0.30 0.00 -0.01 0.00 0.00 57.00 53.65 1wh3 n GLN 69 Cb 0.48 -0.12 0.00 0.00 1.02 0.00 0.00 30.24 31.62 1wh3 n GLN 69 CO 0.00 0.00 0.00 0.16 -1.01 0.00 0.00 177.06 176.21 1wh3 s ASP 70 N -4.42 6.28 -1.79 1.08 -4.77 -1.26 -3.88 116.67 107.91 1wh3 s ASP 70 Ca 0.53 1.23 0.00 0.00 -3.30 0.00 0.00 52.55 51.02 1wh3 s ASP 70 Cb -0.04 -2.38 0.00 0.00 -1.09 0.00 0.00 42.92 39.41 1wh3 s ASP 70 CO 0.34 -0.72 0.00 -0.24 0.70 0.00 0.00 175.17 175.25 1wh3 n SER 71 N -2.41 -5.54 -4.91 2.11 2.88 0.32 -4.91 113.62 101.16 1wh3 n SER 71 Ca 0.04 0.13 -0.27 0.00 -1.33 0.00 0.00 58.87 57.44 1wh3 n SER 71 Cb 0.54 -4.69 -0.01 0.00 -0.75 0.00 0.00 64.21 59.30 1wh3 n SER 71 CO 0.00 0.00 0.00 -1.81 -1.23 0.00 0.00 175.04 172.00 1wh3 s ASP 72 N -2.20 6.31 -0.10 -3.46 1.01 -1.20 -4.86 116.67 112.17 1wh3 s ASP 72 Ca 0.00 0.81 -0.02 0.00 0.71 0.00 0.00 52.55 54.04 1wh3 s ASP 72 Cb 0.00 -2.19 -0.03 0.00 1.01 0.00 0.00 42.92 41.71 1wh3 s ASP 72 CO 0.00 -0.45 -0.01 -0.89 0.21 0.00 0.00 175.17 174.03 1wh3 s THR 73 N -2.54 4.18 -0.05 -1.27 2.01 -1.26 -0.40 115.64 116.31 1wh3 s THR 73 Ca 0.45 -0.29 0.03 0.00 0.31 0.00 0.00 61.69 62.20 1wh3 s THR 73 Cb -0.10 -2.77 0.00 0.00 0.01 0.00 0.00 72.50 69.64 1wh3 s THR 73 CO 0.40 0.57 -0.15 -0.76 -0.69 0.00 0.00 174.62 174.00 1wh3 s LEU 74 N -0.56 1.81 -0.01 4.42 1.43 0.15 -4.94 118.68 120.97 1wh3 s LEU 74 Ca 0.09 -0.33 -0.22 0.00 -1.03 0.00 0.00 54.13 52.64 1wh3 s LEU 74 Cb -0.12 -0.90 -0.05 0.00 0.03 0.00 0.00 46.19 45.15 1wh3 s LEU 74 CO 0.02 0.10 0.66 -0.63 0.23 0.00 0.00 176.35 176.72 1wh3 s ILE 75 N 0.32 4.90 -0.17 -0.59 -1.09 -1.25 -1.18 121.20 122.14 1wh3 s ILE 75 Ca -0.09 1.38 -0.04 0.00 -2.23 0.00 0.00 60.65 59.67 1wh3 s ILE 75 Cb -0.13 -4.00 -0.02 0.00 -1.58 0.00 0.00 42.46 36.73 1wh3 s ILE 75 CO 0.03 0.37 -0.03 -0.22 -1.23 0.00 0.00 174.94 173.86 1wh3 s LEU 76 N 0.06 3.20 -0.10 2.97 2.96 -0.82 -3.34 118.68 123.60 1wh3 s LEU 76 Ca 0.34 -0.18 -0.05 0.00 -0.22 0.00 0.00 54.13 54.02 1wh3 s LEU 76 Cb -0.19 -1.78 0.04 0.00 0.50 0.00 0.00 46.19 44.76 1wh3 s LEU 76 CO 0.19 0.13 0.23 -0.94 -1.32 0.00 0.00 176.35 174.64 1wh3 s SER 77 N 0.59 -0.24 0.42 3.68 1.04 -1.05 -3.66 113.70 114.49 1wh3 s SER 77 Ca -0.02 0.48 -0.22 0.00 0.48 0.00 0.00 55.95 56.67 1wh3 s SER 77 Cb -0.14 0.39 -0.10 0.00 0.10 0.00 0.00 66.02 66.27 1wh3 s SER 77 CO 0.02 -0.15 0.99 -1.59 0.98 0.00 0.00 173.24 173.50 1wh3 s LYS 78 N 1.03 4.16 -0.13 4.02 -2.85 -1.26 -0.58 119.74 124.14 1wh3 s LYS 78 Ca -0.07 1.28 -0.29 0.00 -1.00 0.00 0.00 55.97 55.88 1wh3 s LYS 78 Cb -0.09 -2.32 -0.04 0.00 -2.06 0.00 0.00 37.83 33.32 1wh3 s LYS 78 CO -0.07 -0.10 1.64 0.15 0.10 0.00 0.00 175.35 177.07 1wh3 s LYS 79 N -2.90 4.00 0.54 1.78 1.02 0.19 -4.91 119.74 119.46 1wh3 s LYS 79 Ca 0.61 1.96 -0.18 0.00 0.02 0.00 0.00 55.97 58.38 1wh3 s LYS 79 Cb -0.15 -4.01 -0.06 0.00 -0.52 0.00 0.00 37.83 33.10 1wh3 s LYS 79 CO 0.19 -1.06 1.06 0.21 -0.92 0.00 0.00 175.35 174.83 1wh3 s LYS 80 N 4.34 3.51 0.00 1.68 2.20 -1.26 -4.94 119.74 125.26 1wh3 s LYS 80 Ca 0.73 1.32 0.00 0.00 -0.36 0.00 0.00 55.97 57.66 1wh3 s LYS 80 Cb -0.30 -2.05 0.00 0.00 -1.51 0.00 0.00 37.83 33.97 1wh3 s LYS 80 CO 0.29 -0.67 0.00 0.41 -0.36 0.00 0.00 175.35 175.02 1wh3 n GLY 81 N -0.53 2.97 1.88 5.54 0.00 -1.26 -5.06 105.19 108.73 1wh3 n GLY 81 Ca 0.09 -1.95 -0.06 0.00 0.00 0.00 0.00 46.02 44.11 1wh3 n GLY 81 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wh3 n SER 82 N 0.00 -2.52 -4.41 1.61 2.88 -1.26 -5.06 113.62 104.86 1wh3 n SER 82 Ca 0.00 -0.18 -0.30 0.00 -1.33 0.00 0.00 58.87 57.06 1wh3 n SER 82 Cb 0.00 -1.88 -0.13 0.00 -0.75 0.00 0.00 64.21 61.45 1wh3 n SER 82 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1wh3 s GLY 83 N -3.29 1.51 1.02 0.46 0.00 -1.26 -5.13 107.32 100.63 1wh3 s GLY 83 Ca 0.07 -1.26 -0.13 0.00 0.00 0.00 0.00 44.72 43.40 1wh3 s GLY 83 CO 0.22 -1.16 1.09 2.56 0.00 0.00 0.00 173.10 175.81 1wh3 s PRO 84 N -1.45 0.28 -0.94 2.90 0.04 -1.26 -4.94 135.00 129.64 1wh3 s PRO 84 Ca 0.14 0.47 -0.22 0.00 0.04 0.00 0.00 61.00 61.42 1wh3 s PRO 84 Cb -0.10 -1.72 0.07 0.00 0.04 0.00 0.00 34.50 32.78 1wh3 s PRO 84 CO 0.04 -2.82 1.32 -1.12 0.04 0.00 0.00 177.00 174.46 1wh3 s SER 85 N -3.46 6.46 -0.08 6.66 0.01 -1.26 -4.97 113.70 117.07 1wh3 s SER 85 Ca 0.66 -1.43 0.05 0.00 1.31 0.00 0.00 55.95 56.54 1wh3 s SER 85 Cb -0.19 -2.52 -0.01 0.00 0.21 0.00 0.00 66.02 63.52 1wh3 s SER 85 CO 0.58 -1.44 -0.24 -0.55 0.41 0.00 0.00 173.24 171.99 1wh3 s SER 86 N 4.42 3.05 0.00 2.44 0.15 -1.26 -5.36 113.70 117.14 1wh3 s SER 86 Ca 0.40 -0.53 0.00 0.00 0.70 0.00 0.00 55.95 56.52 1wh3 s SER 86 Cb -0.03 -1.10 0.00 0.00 -1.71 0.00 0.00 66.02 63.18 1wh3 s SER 86 CO -0.05 0.20 0.00 0.61 1.20 0.00 0.00 173.24 175.20