#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hux n THR 3 N 0.00 1.61 0.00 -0.18 5.66 -1.26 -5.02 114.28 115.09 3hux n THR 3 Ca 0.00 -3.21 0.00 0.00 -3.05 0.00 0.00 64.05 57.79 3hux n THR 3 Cb 0.00 0.48 0.00 0.00 -1.55 0.00 0.00 70.33 69.26 3hux n THR 3 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 3hux n ALA 4 N -0.58 0.00 -2.33 1.79 0.00 -1.26 -4.91 120.51 113.23 3hux n ALA 4 Ca 0.19 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.36 3hux n ALA 4 Cb 0.87 0.00 0.01 0.00 0.00 0.00 0.00 19.45 20.33 3hux n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3hux n TYR 5 N 0.00 3.24 -0.03 0.00 4.02 -1.26 -4.46 117.16 118.67 3hux n TYR 5 Ca 0.00 -2.87 0.00 0.00 -0.01 0.00 0.00 57.90 55.02 3hux n TYR 5 Cb 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 39.34 39.10 3hux n TYR 5 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 176.86 175.60 3hux n ASP 6 N -0.54 0.25 -0.08 7.72 8.00 -1.26 -4.60 116.55 126.04 3hux n ASP 6 Ca 0.41 -0.60 -0.11 0.00 0.71 0.00 0.00 54.79 55.20 3hux n ASP 6 Cb 0.71 0.65 -0.06 0.00 -0.02 0.00 0.00 41.12 42.40 3hux n ASP 6 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 3hux h VAL 7 N 0.03 0.45 -2.96 2.53 2.07 -1.96 -3.40 116.25 113.01 3hux h VAL 7 Ca 0.00 -1.51 -0.55 0.00 0.82 0.00 0.00 66.70 65.46 3hux h VAL 7 Cb 0.01 1.02 -0.06 0.00 -1.52 0.00 0.00 31.29 30.74 3hux h VAL 7 CO 0.00 0.15 1.08 -0.63 0.02 0.00 0.00 177.57 178.19 3hux s ILE 8 N -2.20 3.83 -0.02 4.57 1.01 -1.26 0.05 121.20 127.18 3hux s ILE 8 Ca -0.18 0.75 0.04 0.00 0.00 0.00 0.00 60.65 61.26 3hux s ILE 8 Cb 0.03 -4.42 -0.25 0.00 0.01 0.00 0.00 42.46 37.84 3hux s ILE 8 CO 0.36 -1.10 0.77 -0.07 0.00 0.00 0.00 174.94 174.90 3hux h LEU 9 N 12.82 0.18 0.00 2.97 3.38 -1.51 -3.47 115.31 129.68 3hux h LEU 9 Ca -0.27 -0.30 0.00 0.00 0.09 0.00 0.00 57.88 57.40 3hux h LEU 9 Cb 1.09 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.78 3hux h LEU 9 CO 1.16 1.26 0.00 0.00 0.09 0.00 0.00 178.44 180.95 3hux n ALA 10 N -2.62 0.00 -2.70 1.53 0.00 -1.05 -4.98 120.51 110.69 3hux n ALA 10 Ca -0.16 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 52.95 3hux n ALA 10 Cb 1.03 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 20.43 3hux n ALA 10 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3hux s PRO 11 N -2.00 3.61 0.00 0.00 0.04 -1.26 -0.63 135.00 134.76 3hux s PRO 11 Ca 0.00 -0.08 -0.01 0.00 0.04 0.00 0.00 61.00 60.95 3hux s PRO 11 Cb 0.00 -2.93 -0.00 0.00 0.04 0.00 0.00 34.50 31.61 3hux s PRO 11 CO 0.00 0.52 1.01 -0.39 0.04 0.00 0.00 177.00 178.19 3hux h VAL 12 N 2.33 0.00 -3.06 -0.36 -1.51 -1.70 -3.43 116.25 108.52 3hux h VAL 12 Ca -0.47 0.00 -0.00 0.00 -1.23 0.00 0.00 66.70 65.00 3hux h VAL 12 Cb 1.17 0.00 0.00 0.00 -2.13 0.00 0.00 31.29 30.34 3hux h VAL 12 CO 0.71 0.00 -0.01 0.18 -1.23 0.00 0.00 177.57 177.22 3hux n LEU 13 N -2.44 -2.10 -3.83 4.19 4.77 -1.26 -5.01 117.00 111.31 3hux n LEU 13 Ca -0.00 -0.01 -0.12 0.00 -0.03 0.00 0.00 56.01 55.85 3hux n LEU 13 Cb 0.01 -0.80 -0.11 0.00 -2.33 0.00 0.00 43.42 40.18 3hux n LEU 13 CO 0.00 -0.01 -0.16 -0.94 -1.33 0.00 0.00 177.39 174.95 3hux s SER 14 N -2.52 -0.12 0.06 -1.43 1.04 -1.26 -5.02 113.70 104.44 3hux s SER 14 Ca 0.01 0.17 -0.11 0.00 0.48 0.00 0.00 55.95 56.49 3hux s SER 14 Cb -0.00 0.31 -0.02 0.00 0.10 0.00 0.00 66.02 66.41 3hux s SER 14 CO 0.02 -0.17 1.11 1.21 0.98 0.00 0.00 173.24 176.38 3hux n GLU 15 N 2.45 -0.16 -0.14 4.02 4.07 -1.26 0.32 120.64 129.94 3hux n GLU 15 Ca -0.16 1.10 0.28 0.00 -0.06 0.00 0.00 57.16 58.32 3hux n GLU 15 Cb 0.58 -1.63 0.67 0.00 -0.06 0.00 0.00 31.44 31.00 3hux n GLU 15 CO 0.00 0.00 0.00 -0.22 -0.06 0.00 0.00 177.13 176.85 3hux h LYS 16 N 0.00 0.00 0.18 5.31 3.64 -2.00 -1.09 116.57 122.61 3hux h LYS 16 Ca 0.06 0.00 -0.33 0.00 -1.27 0.00 0.00 60.65 59.11 3hux h LYS 16 Cb 0.15 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 31.98 3hux h LYS 16 CO -0.34 0.00 -1.58 0.00 -2.27 0.00 0.00 179.45 175.26 3hux h ALA 17 N 1.20 0.10 -0.32 5.00 0.00 -0.54 -3.34 119.26 121.36 3hux h ALA 17 Ca 0.41 -1.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.27 3hux h ALA 17 Cb 2.02 0.30 -0.01 0.00 0.00 0.00 0.00 17.79 20.10 3hux h ALA 17 CO -0.00 0.97 0.14 1.88 0.00 0.00 0.00 179.25 182.23 3hux h TYR 18 N 0.11 0.47 -0.95 0.00 0.05 -0.53 -1.98 116.97 114.14 3hux h TYR 18 Ca -0.28 -0.03 0.27 0.00 0.05 0.00 0.00 58.73 58.75 3hux h TYR 18 Cb 2.09 -0.14 -0.04 0.00 1.01 0.00 0.00 36.73 39.65 3hux h TYR 18 CO 0.10 0.43 0.88 0.00 -1.05 0.00 0.00 178.16 178.51 3hux h ALA 19 N 0.99 2.80 -0.21 3.88 0.00 -1.57 0.20 119.26 125.36 3hux h ALA 19 Ca 0.11 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 3hux h ALA 19 Cb 0.15 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.00 3hux h ALA 19 CO -0.01 -1.36 0.01 0.41 0.00 0.00 0.00 179.25 178.29 3hux n GLY 20 N -1.67 2.05 0.12 0.00 0.00 -0.74 -3.98 105.19 100.96 3hux n GLY 20 Ca 0.20 -0.33 -0.18 0.00 0.00 0.00 0.00 46.02 45.72 3hux n GLY 20 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 3hux h PHE 21 N 1.37 0.39 -0.77 1.61 0.05 -0.75 -1.48 116.94 117.36 3hux h PHE 21 Ca 0.01 -0.29 0.07 0.00 3.82 0.00 0.00 57.97 61.59 3hux h PHE 21 Cb 1.05 -0.02 -0.10 0.00 2.00 0.00 0.00 35.95 38.87 3hux h PHE 21 CO 0.39 1.53 -0.58 0.00 -0.18 0.00 0.00 178.31 179.48 3hux h ALA 22 N 0.36 -0.64 -2.52 2.45 0.00 -1.79 -3.21 119.26 113.92 3hux h ALA 22 Ca -0.35 0.07 -0.52 0.00 0.00 0.00 0.00 54.91 54.10 3hux h ALA 22 Cb 2.03 1.28 -0.02 0.00 0.00 0.00 0.00 17.79 21.09 3hux h ALA 22 CO 0.11 -1.00 0.37 -1.21 0.00 0.00 0.00 179.25 177.52 3hux s GLU 23 N -5.54 4.65 -0.05 0.00 2.02 -1.26 -4.86 118.70 113.66 3hux s GLU 23 Ca -0.13 1.44 -0.09 0.00 0.02 0.00 0.00 54.97 56.21 3hux s GLU 23 Cb 0.10 -3.40 -0.11 0.00 0.10 0.00 0.00 34.13 30.82 3hux s GLU 23 CO 0.61 0.13 1.23 0.41 0.02 0.00 0.00 175.26 177.66 3hux n GLY 24 N 2.46 1.42 3.06 -1.39 0.00 -1.21 -4.75 105.19 104.78 3hux n GLY 24 Ca 0.04 -0.32 -0.34 0.00 0.00 0.00 0.00 46.02 45.40 3hux n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3hux s LYS 25 N 5.49 2.13 -0.09 1.61 1.02 -0.56 -1.06 119.74 128.29 3hux s LYS 25 Ca 0.22 -2.26 -0.11 0.00 0.02 0.00 0.00 55.97 53.84 3hux s LYS 25 Cb 0.05 -3.53 -0.05 0.00 -0.52 0.00 0.00 37.83 33.78 3hux s LYS 25 CO 0.10 -1.10 0.25 0.71 -0.92 0.00 0.00 175.35 174.39 3hux s TYR 26 N 0.35 3.61 -0.17 3.18 1.51 0.83 -4.14 117.35 122.53 3hux s TYR 26 Ca 0.14 0.68 -0.02 0.00 -1.01 0.00 0.00 57.07 56.86 3hux s TYR 26 Cb -0.22 -2.12 -0.01 0.00 -0.11 0.00 0.00 41.96 39.50 3hux s TYR 26 CO -0.04 0.62 -0.09 0.99 -1.11 0.00 0.00 175.55 175.93 3hux s THR 27 N -0.77 3.26 0.11 -0.71 2.01 -1.26 -0.31 115.64 117.97 3hux s THR 27 Ca 0.18 -0.56 0.07 0.00 0.31 0.00 0.00 61.69 61.68 3hux s THR 27 Cb -0.14 -2.42 -0.04 0.00 0.01 0.00 0.00 72.50 69.92 3hux s THR 27 CO 0.07 0.48 -0.17 -0.36 -0.69 0.00 0.00 174.62 173.95 3hux s PHE 28 N 0.79 1.55 -0.02 4.92 0.40 -0.57 -1.90 117.98 123.15 3hux s PHE 28 Ca -0.03 -0.47 -0.30 0.00 -0.60 0.00 0.00 56.93 55.52 3hux s PHE 28 Cb -0.15 -0.83 -0.03 0.00 0.51 0.00 0.00 43.02 42.53 3hux s PHE 28 CO 0.01 0.17 0.99 -1.58 0.70 0.00 0.00 175.22 175.51 3hux s TRP 29 N -1.60 3.63 0.38 0.36 0.52 0.19 -1.60 118.94 120.82 3hux s TRP 29 Ca 0.07 1.67 0.08 0.00 0.02 0.00 0.00 56.10 57.94 3hux s TRP 29 Cb -0.08 -3.14 -0.07 0.00 -1.15 0.00 0.00 33.47 29.04 3hux s TRP 29 CO 0.04 -0.06 -0.00 0.14 0.02 0.00 0.00 176.95 177.09 3hux s VAL 30 N 1.24 2.20 -0.05 4.03 -7.23 0.82 -1.42 120.40 120.00 3hux s VAL 30 Ca 0.51 -2.02 -0.30 0.00 -1.81 0.00 0.00 61.98 58.36 3hux s VAL 30 Cb -0.20 -2.86 -0.07 0.00 0.56 0.00 0.00 36.38 33.81 3hux s VAL 30 CO 0.26 -0.09 1.84 -2.28 -0.31 0.00 0.00 175.10 174.52 3hux s HIS 31 N -2.64 1.61 0.37 2.82 2.46 0.11 -3.91 115.29 116.11 3hux s HIS 31 Ca 0.35 -0.01 0.26 0.00 0.47 0.00 0.00 55.06 56.13 3hux s HIS 31 Cb 0.05 -4.07 1.29 0.00 -0.13 0.00 0.00 32.58 29.73 3hux s HIS 31 CO 0.18 -4.50 1.39 -0.35 -2.47 0.00 0.00 174.74 168.99 3hux n PRO 32 N 7.54 -0.04 -0.05 2.88 -0.04 -1.26 0.12 135.00 144.16 3hux n PRO 32 Ca 0.20 1.14 0.04 0.00 -0.04 0.00 0.00 63.50 64.85 3hux n PRO 32 Cb 0.43 -2.20 0.19 0.00 -0.04 0.00 0.00 33.50 31.88 3hux n PRO 32 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 3hux n LYS 33 N -4.62 1.28 0.00 0.54 4.76 -1.26 -4.87 118.16 113.99 3hux n LYS 33 Ca 0.35 -0.43 0.00 0.00 -2.87 0.00 0.00 58.31 55.36 3hux n LYS 33 Cb 1.33 -1.17 0.00 0.00 -1.84 0.00 0.00 35.03 33.35 3hux n LYS 33 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3hux n ALA 34 N -0.21 0.00 -3.61 7.82 0.00 0.33 -5.08 120.51 119.75 3hux n ALA 34 Ca 0.08 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.41 3hux n ALA 34 Cb 0.12 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.51 3hux n ALA 34 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3hux s THR 35 N 0.00 0.00 0.30 0.00 2.01 -1.26 -4.96 115.64 111.73 3hux s THR 35 Ca 0.00 0.00 0.06 0.00 0.31 0.00 0.00 61.69 62.06 3hux s THR 35 Cb 0.00 -1.00 0.31 0.00 0.01 0.00 0.00 72.50 71.82 3hux s THR 35 CO 0.00 0.00 1.68 0.11 -0.69 0.00 0.00 174.62 175.72 3hux h LYS 36 N 3.84 0.34 0.39 4.92 1.79 -1.98 1.07 116.57 126.94 3hux h LYS 36 Ca -0.26 -0.02 -0.02 0.00 -2.18 0.00 0.00 60.65 58.17 3hux h LYS 36 Cb 1.17 -0.08 0.00 0.00 -1.58 0.00 0.00 32.23 31.74 3hux h LYS 36 CO 0.17 0.22 -0.19 1.15 -1.08 0.00 0.00 179.45 179.73 3hux h THR 37 N 0.35 0.48 -0.44 -0.16 2.02 -1.98 -1.16 112.91 112.02 3hux h THR 37 Ca 0.60 -0.58 0.09 0.00 0.77 0.00 0.00 66.41 67.29 3hux h THR 37 Cb 1.22 0.72 -0.09 0.00 -1.74 0.00 0.00 68.15 68.26 3hux h THR 37 CO -0.57 0.09 -0.12 -0.08 0.37 0.00 0.00 175.52 175.20 3hux h GLU 38 N -0.92 -0.02 -0.39 6.66 4.81 -1.62 -0.25 114.58 122.86 3hux h GLU 38 Ca -0.05 0.00 0.07 0.00 -0.13 0.00 0.00 59.36 59.25 3hux h GLU 38 Cb 0.55 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 29.84 3hux h GLU 38 CO 0.09 -0.01 -0.36 0.82 -0.73 0.00 0.00 179.01 178.82 3hux h ILE 39 N -0.02 0.19 0.00 2.32 1.08 0.12 -0.87 117.51 120.33 3hux h ILE 39 Ca 0.21 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.68 3hux h ILE 39 Cb 0.34 0.19 0.00 0.00 -3.07 0.00 0.00 36.82 34.28 3hux h ILE 39 CO -0.47 0.00 0.00 1.17 -0.69 0.00 0.00 178.15 178.16 3hux n LYS 40 N -5.42 0.00 -0.31 2.37 4.81 -0.13 -1.26 118.16 118.22 3hux n LYS 40 Ca 0.00 0.00 0.26 0.00 -0.87 0.00 0.00 58.31 57.70 3hux n LYS 40 Cb 0.34 -0.36 0.43 0.00 0.02 0.00 0.00 35.03 35.47 3hux n LYS 40 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 3hux n ASN 41 N 0.00 0.12 0.24 3.14 5.03 -1.04 0.20 115.26 122.95 3hux n ASN 41 Ca 0.00 0.84 -0.11 0.00 0.87 0.00 0.00 54.58 56.18 3hux n ASN 41 Cb 0.00 -0.41 -0.05 0.00 -1.02 0.00 0.00 39.78 38.29 3hux n ASN 41 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3hux h ALA 42 N 0.95 -1.11 0.37 5.41 0.00 -0.37 -0.17 119.26 124.34 3hux h ALA 42 Ca 0.55 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 55.32 3hux h ALA 42 Cb 1.83 0.36 -0.03 0.00 0.00 0.00 0.00 17.79 19.96 3hux h ALA 42 CO -0.26 -1.08 -0.51 0.28 0.00 0.00 0.00 179.25 177.67 3hux h VAL 43 N -0.66 0.01 -0.67 0.00 2.07 0.12 -0.14 116.25 116.98 3hux h VAL 43 Ca -0.06 0.00 0.27 0.00 0.82 0.00 0.00 66.70 67.73 3hux h VAL 43 Cb 0.52 0.01 -0.12 0.00 -1.52 0.00 0.00 31.29 30.19 3hux h VAL 43 CO 0.06 0.00 0.32 1.21 0.02 0.00 0.00 177.57 179.18 3hux n GLU 44 N -5.54 -0.04 -0.07 1.57 2.13 -0.20 -0.59 120.64 117.91 3hux n GLU 44 Ca -0.11 0.93 -0.03 0.00 0.66 0.00 0.00 57.16 58.62 3hux n GLU 44 Cb 0.45 -1.65 -0.16 0.00 0.27 0.00 0.00 31.44 30.35 3hux n GLU 44 CO 0.00 0.00 0.00 0.25 -0.41 0.00 0.00 177.13 176.97 3hux n THR 45 N -4.56 0.89 0.04 6.31 -2.24 -0.09 -1.73 114.28 112.89 3hux n THR 45 Ca 0.24 -0.71 -0.12 0.00 -2.27 0.00 0.00 64.05 61.19 3hux n THR 45 Cb 0.82 -0.31 -0.08 0.00 -2.10 0.00 0.00 70.33 68.66 3hux n THR 45 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3hux h ALA 46 N 1.29 -0.04 0.00 6.98 0.00 0.10 -3.29 119.26 124.30 3hux h ALA 46 Ca -0.35 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.47 3hux h ALA 46 Cb 1.79 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.59 3hux h ALA 46 CO 0.02 -0.44 -1.49 1.19 0.00 0.00 0.00 179.25 178.53 3hux n PHE 47 N -5.03 0.01 -2.92 0.00 3.01 -0.40 -5.05 117.46 107.08 3hux n PHE 47 Ca -0.08 0.00 -0.11 0.00 1.01 0.00 0.00 57.45 58.28 3hux n PHE 47 Cb 0.11 -0.26 0.01 0.00 -0.01 0.00 0.00 39.48 39.33 3hux n PHE 47 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3hux n LYS 48 N -1.89 -2.42 -0.43 -1.08 5.02 -0.71 -5.05 118.16 111.61 3hux n LYS 48 Ca -0.00 2.09 0.00 0.00 -2.02 0.00 0.00 58.31 58.38 3hux n LYS 48 Cb 0.45 -5.15 0.00 0.00 -0.02 0.00 0.00 35.03 30.31 3hux n LYS 48 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3hux n VAL 49 N -0.16 0.00 -3.77 -0.18 0.24 -1.14 -5.03 118.33 108.30 3hux n VAL 49 Ca 0.08 0.00 -0.28 0.00 -2.04 0.00 0.00 64.34 62.10 3hux n VAL 49 Cb 0.44 0.00 -0.16 0.00 -1.47 0.00 0.00 33.84 32.65 3hux n VAL 49 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 3hux s LYS 50 N 0.20 0.81 0.03 7.34 2.20 -1.26 -4.78 119.74 124.27 3hux s LYS 50 Ca 0.00 -0.56 -0.30 0.00 -0.36 0.00 0.00 55.97 54.75 3hux s LYS 50 Cb 0.00 -2.18 -0.04 0.00 -1.51 0.00 0.00 37.83 34.10 3hux s LYS 50 CO 0.00 -0.66 1.05 0.08 -0.36 0.00 0.00 175.35 175.46 3hux s VAL 51 N 1.77 4.56 -0.08 4.02 1.01 -1.26 0.02 120.40 130.44 3hux s VAL 51 Ca -0.01 1.86 0.14 0.00 0.00 0.00 0.00 61.98 63.97 3hux s VAL 51 Cb -0.17 -4.19 -0.21 0.00 0.00 0.00 0.00 36.38 31.81 3hux s VAL 51 CO -0.09 0.16 0.20 0.52 0.00 0.00 0.00 175.10 175.89 3hux n VAL 52 N 3.81 0.46 -3.62 2.92 0.31 -0.34 -4.87 118.33 117.00 3hux n VAL 52 Ca 0.07 -0.47 -0.12 0.00 -0.01 0.00 0.00 64.34 63.80 3hux n VAL 52 Cb 0.49 -0.21 -0.05 0.00 -0.91 0.00 0.00 33.84 33.16 3hux n VAL 52 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 3hux s LYS 53 N -2.73 1.00 -0.09 5.55 2.20 -1.21 -5.03 119.74 119.43 3hux s LYS 53 Ca -0.06 -0.42 -0.06 0.00 -0.36 0.00 0.00 55.97 55.06 3hux s LYS 53 Cb 0.07 0.45 0.03 0.00 -1.51 0.00 0.00 37.83 36.87 3hux s LYS 53 CO 0.61 -0.37 0.22 0.08 -0.36 0.00 0.00 175.35 175.53 3hux s VAL 54 N -2.87 -0.02 0.02 4.02 1.01 -1.26 -2.53 120.40 118.77 3hux s VAL 54 Ca -0.03 0.07 0.06 0.00 0.00 0.00 0.00 61.98 62.09 3hux s VAL 54 Cb -0.00 -0.32 -0.02 0.00 0.00 0.00 0.00 36.38 36.04 3hux s VAL 54 CO -0.05 0.03 -0.19 0.20 0.00 0.00 0.00 175.10 175.09 3hux s ASN 55 N 0.65 2.24 0.06 3.32 0.02 -0.55 -5.00 114.94 115.69 3hux s ASN 55 Ca -0.04 -0.42 -0.04 0.00 -1.02 0.00 0.00 52.86 51.33 3hux s ASN 55 Cb -0.06 -0.21 -0.02 0.00 0.02 0.00 0.00 41.25 40.98 3hux s ASN 55 CO -0.04 0.18 0.05 0.42 0.02 0.00 0.00 177.10 177.73 3hux s THR 56 N -0.63 0.18 0.07 1.60 -4.23 -1.26 -0.60 115.64 110.77 3hux s THR 56 Ca 0.07 -1.48 -0.26 0.00 -1.18 0.00 0.00 61.69 58.83 3hux s THR 56 Cb -0.08 -1.31 0.09 0.00 1.34 0.00 0.00 72.50 72.54 3hux s THR 56 CO 0.01 -0.82 0.76 -1.48 -0.54 0.00 0.00 174.62 172.55 3hux s LEU 57 N -2.70 -0.46 -0.19 4.79 0.05 -0.46 -5.00 118.68 114.70 3hux s LEU 57 Ca 0.03 0.01 -0.09 0.00 0.05 0.00 0.00 54.13 54.13 3hux s LEU 57 Cb 0.05 2.28 -0.05 0.00 -2.05 0.00 0.00 46.19 46.42 3hux s LEU 57 CO -0.09 -0.77 0.12 -1.00 -0.55 0.00 0.00 176.35 174.05 3hux s HIS 58 N -3.37 3.39 -0.42 3.48 3.76 -1.26 -1.34 115.29 119.53 3hux s HIS 58 Ca 0.03 0.29 -0.17 0.00 -0.15 0.00 0.00 55.06 55.06 3hux s HIS 58 Cb -0.01 -2.13 0.02 0.00 1.11 0.00 0.00 32.58 31.57 3hux s HIS 58 CO -0.11 0.29 0.41 0.08 -0.85 0.00 0.00 174.74 174.57 3hux s VAL 59 N 0.28 5.12 0.63 -0.90 1.01 0.25 -4.97 120.40 121.82 3hux s VAL 59 Ca 0.07 -0.39 -0.18 0.00 0.00 0.00 0.00 61.98 61.48 3hux s VAL 59 Cb -0.11 -4.01 -0.02 0.00 0.00 0.00 0.00 36.38 32.23 3hux s VAL 59 CO -0.01 -0.39 1.27 -0.60 0.00 0.00 0.00 175.10 175.36 3hux s ARG 60 N 2.05 2.67 -0.22 2.72 3.52 -1.26 -2.15 118.95 126.29 3hux s ARG 60 Ca 0.11 2.00 -0.29 0.00 -0.13 0.00 0.00 55.73 57.42 3hux s ARG 60 Cb -0.17 -1.87 -0.02 0.00 -1.56 0.00 0.00 34.95 31.33 3hux s ARG 60 CO 0.13 -1.49 1.50 0.20 -0.81 0.00 0.00 175.30 174.83 3hux s GLY 61 N -1.45 1.34 -0.41 8.12 0.00 -1.26 -4.83 107.32 108.83 3hux s GLY 61 Ca 0.81 0.43 -0.27 0.00 0.00 0.00 0.00 44.72 45.69 3hux s GLY 61 CO 0.38 2.84 2.13 0.54 0.00 0.00 0.00 173.10 179.00 3hux s LYS 62 N 4.34 2.71 0.03 2.90 1.02 -1.26 -4.54 119.74 124.93 3hux s LYS 62 Ca 0.66 1.42 -0.30 0.00 0.02 0.00 0.00 55.97 57.76 3hux s LYS 62 Cb -0.23 -4.42 -0.08 0.00 -0.52 0.00 0.00 37.83 32.58 3hux s LYS 62 CO 0.26 -2.59 1.80 -1.59 -0.92 0.00 0.00 175.35 172.31 3hux s LYS 63 N 7.02 4.16 0.31 1.68 -2.85 -1.26 -3.42 119.74 125.39 3hux s LYS 63 Ca 0.89 2.44 0.10 0.00 -1.00 0.00 0.00 55.97 58.39 3hux s LYS 63 Cb -0.21 -3.95 -0.05 0.00 -2.06 0.00 0.00 37.83 31.56 3hux s LYS 63 CO 0.29 -0.87 -0.05 0.15 0.10 0.00 0.00 175.35 174.97 3hux s LYS 64 N 3.82 2.01 0.24 1.78 1.02 -0.81 -4.97 119.74 122.83 3hux s LYS 64 Ca 0.81 -1.71 0.03 0.00 0.02 0.00 0.00 55.97 55.12 3hux s LYS 64 Cb -0.40 -1.92 -0.05 0.00 -0.52 0.00 0.00 37.83 34.94 3hux s LYS 64 CO 0.36 0.22 0.01 0.50 -0.92 0.00 0.00 175.35 175.52 3hux s ARG 65 N -3.65 1.37 -0.30 1.68 3.52 -1.26 -2.12 118.95 118.18 3hux s ARG 65 Ca 0.33 -1.70 -0.10 0.00 -0.13 0.00 0.00 55.73 54.13 3hux s ARG 65 Cb -0.02 -0.60 0.17 0.00 -1.56 0.00 0.00 34.95 32.93 3hux s ARG 65 CO 0.18 -0.12 0.83 -1.17 -0.81 0.00 0.00 175.30 174.21 3hux s LEU 66 N -3.32 -0.88 0.00 -0.88 0.20 -0.80 -5.02 118.68 107.99 3hux s LEU 66 Ca 0.30 0.89 0.00 0.00 0.69 0.00 0.00 54.13 56.01 3hux s LEU 66 Cb 0.06 1.88 0.00 0.00 -0.43 0.00 0.00 46.19 47.70 3hux s LEU 66 CO 0.10 -0.17 0.00 0.61 -0.29 0.00 0.00 176.35 176.60 3hux n GLY 67 N 5.29 0.92 1.21 7.98 0.00 -1.26 -1.15 105.19 118.18 3hux n GLY 67 Ca -0.07 -0.67 -0.03 0.00 0.00 0.00 0.00 46.02 45.24 3hux n GLY 67 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3hux n ARG 68 N 0.00 1.17 -3.98 1.61 -4.01 -1.26 -4.72 116.66 105.47 3hux n ARG 68 Ca 0.00 -0.39 -0.31 0.00 -1.04 0.00 0.00 57.85 56.11 3hux n ARG 68 Cb 0.00 -1.15 -0.15 0.00 -3.04 0.00 0.00 32.46 28.12 3hux n ARG 68 CO 0.00 0.00 0.00 0.71 -3.04 0.00 0.00 177.63 175.30 3hux s TYR 69 N -0.44 3.42 0.04 2.89 4.12 -0.30 -5.11 117.35 121.97 3hux s TYR 69 Ca 0.08 -2.77 -0.09 0.00 0.02 0.00 0.00 57.07 54.31 3hux s TYR 69 Cb 0.06 -2.68 -0.05 0.00 -1.52 0.00 0.00 41.96 37.77 3hux s TYR 69 CO 0.01 -0.93 0.33 -0.51 0.02 0.00 0.00 175.55 174.47 3hux s LEU 70 N 1.02 4.37 0.00 -1.29 1.02 -1.26 -1.90 118.68 120.65 3hux s LEU 70 Ca 0.09 0.69 -0.05 0.00 0.02 0.00 0.00 54.13 54.89 3hux s LEU 70 Cb -0.19 -2.79 0.02 0.00 0.02 0.00 0.00 46.19 43.25 3hux s LEU 70 CO -0.10 0.23 0.24 0.61 0.02 0.00 0.00 176.35 177.35 3hux n GLY 71 N 1.10 1.31 3.66 -3.19 0.00 -0.90 -5.03 105.19 102.14 3hux n GLY 71 Ca -0.10 -1.01 -0.30 0.00 0.00 0.00 0.00 46.02 44.61 3hux n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3hux s LYS 72 N -2.02 2.04 -0.09 1.61 3.01 -1.26 -1.92 119.74 121.12 3hux s LYS 72 Ca 0.05 -2.25 -0.01 0.00 -1.01 0.00 0.00 55.97 52.76 3hux s LYS 72 Cb -0.01 -1.37 -0.03 0.00 -1.01 0.00 0.00 37.83 35.41 3hux s LYS 72 CO 0.02 -0.28 -0.03 1.03 0.51 0.00 0.00 175.35 176.60 3hux s ARG 73 N -3.81 2.99 0.13 1.68 0.52 -1.22 -4.79 118.95 114.45 3hux s ARG 73 Ca 0.19 -0.48 -0.32 0.00 -0.52 0.00 0.00 55.73 54.60 3hux s ARG 73 Cb 0.05 -2.72 -0.18 0.00 0.52 0.00 0.00 34.95 32.61 3hux s ARG 73 CO 0.10 0.62 0.70 -0.35 0.02 0.00 0.00 175.30 176.38 3hux n PRO 74 N 2.39 0.00 -1.24 3.54 -0.04 -1.26 -4.22 135.00 134.18 3hux n PRO 74 Ca -0.18 0.00 -0.32 0.00 -0.04 0.00 0.00 63.50 62.96 3hux n PRO 74 Cb 0.53 -1.16 0.10 0.00 -0.04 0.00 0.00 33.50 32.93 3hux n PRO 74 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3hux s ASP 75 N -0.67 4.17 0.19 3.54 1.11 -1.26 -4.51 116.67 119.24 3hux s ASP 75 Ca 0.73 2.02 -0.09 0.00 0.18 0.00 0.00 52.55 55.40 3hux s ASP 75 Cb -1.04 -2.55 -0.01 0.00 1.07 0.00 0.00 42.92 40.39 3hux s ASP 75 CO 0.56 -2.26 0.31 -0.13 1.18 0.00 0.00 175.17 174.82 3hux s ARG 76 N -4.55 1.26 -0.01 8.23 0.52 -0.91 -4.95 118.95 118.54 3hux s ARG 76 Ca 0.65 -1.27 -0.01 0.00 -0.52 0.00 0.00 55.73 54.59 3hux s ARG 76 Cb -0.21 0.38 0.01 0.00 0.52 0.00 0.00 34.95 35.65 3hux s ARG 76 CO 0.52 -0.47 0.03 0.21 0.02 0.00 0.00 175.30 175.61 3hux s LYS 77 N -4.01 0.01 0.09 3.54 2.20 -1.25 -0.58 119.74 119.74 3hux s LYS 77 Ca 0.22 0.08 0.06 0.00 -0.36 0.00 0.00 55.97 55.97 3hux s LYS 77 Cb 0.03 -0.05 -0.03 0.00 -1.51 0.00 0.00 37.83 36.26 3hux s LYS 77 CO 0.04 -0.05 -0.17 -1.59 -0.36 0.00 0.00 175.35 173.23 3hux s LYS 78 N 0.29 0.96 -0.03 4.03 -2.85 -0.45 -0.13 119.74 121.56 3hux s LYS 78 Ca -0.02 -1.07 0.02 0.00 -1.00 0.00 0.00 55.97 53.90 3hux s LYS 78 Cb -0.03 -1.05 0.01 0.00 -2.06 0.00 0.00 37.83 34.70 3hux s LYS 78 CO -0.01 0.23 -0.06 0.00 0.10 0.00 0.00 175.35 175.61 3hux s ALA 79 N -1.33 0.69 -0.27 0.59 0.00 -0.63 -1.36 121.76 119.45 3hux s ALA 79 Ca 0.02 -0.18 -0.07 0.00 0.00 0.00 0.00 51.96 51.73 3hux s ALA 79 Cb -0.09 -0.32 -0.00 0.00 0.00 0.00 0.00 23.12 22.70 3hux s ALA 79 CO 0.03 0.07 0.06 -1.50 0.00 0.00 0.00 175.76 174.43 3hux s ILE 80 N 0.44 4.01 -0.11 0.00 -1.16 0.23 -1.51 121.20 123.10 3hux s ILE 80 Ca -0.06 -0.50 -0.01 0.00 -0.51 0.00 0.00 60.65 59.56 3hux s ILE 80 Cb -0.10 -2.98 -0.03 0.00 0.61 0.00 0.00 42.46 39.97 3hux s ILE 80 CO 0.00 0.20 -0.06 0.68 -2.81 0.00 0.00 174.94 172.96 3hux s VAL 81 N 1.53 3.77 -0.20 4.00 -7.23 0.58 -1.48 120.40 121.38 3hux s VAL 81 Ca 0.04 -0.43 -0.03 0.00 -1.81 0.00 0.00 61.98 59.76 3hux s VAL 81 Cb -0.16 -2.59 -0.01 0.00 0.56 0.00 0.00 36.38 34.18 3hux s VAL 81 CO 0.02 0.55 -0.07 -1.58 -0.31 0.00 0.00 175.10 173.71 3hux s GLN 82 N -0.23 3.37 0.45 4.82 0.74 -1.05 -0.12 119.66 127.64 3hux s GLN 82 Ca 0.04 -0.64 -0.12 0.00 0.05 0.00 0.00 55.36 54.69 3hux s GLN 82 Cb -0.13 -2.91 -0.06 0.00 1.10 0.00 0.00 33.01 31.01 3hux s GLN 82 CO 0.02 -0.11 0.84 0.14 -0.55 0.00 0.00 175.29 175.64 3hux s VAL 83 N 1.22 4.73 0.29 1.34 -7.23 -0.22 -1.19 120.40 119.34 3hux s VAL 83 Ca 0.03 0.75 -0.28 0.00 -1.81 0.00 0.00 61.98 60.66 3hux s VAL 83 Cb -0.14 -3.75 -0.14 0.00 0.56 0.00 0.00 36.38 32.91 3hux s VAL 83 CO -0.02 -0.64 1.08 0.00 -0.31 0.00 0.00 175.10 175.21 3hux n ALA 84 N -1.56 0.04 -1.48 1.32 0.00 0.10 -4.76 120.51 114.18 3hux n ALA 84 Ca 0.04 0.39 -0.55 0.00 0.00 0.00 0.00 53.44 53.32 3hux n ALA 84 Cb 0.54 -2.07 -0.06 0.00 0.00 0.00 0.00 19.45 17.86 3hux n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3hux n PRO 85 N 0.80 0.12 0.00 0.00 -0.04 -1.26 -2.37 135.00 132.24 3hux n PRO 85 Ca 0.09 0.04 0.00 0.00 -0.04 0.00 0.00 63.50 63.59 3hux n PRO 85 Cb 0.32 -1.41 0.00 0.00 -0.04 0.00 0.00 33.50 32.38 3hux n PRO 85 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3hux n GLY 86 N 1.71 2.93 3.70 0.55 0.00 -1.26 -5.05 105.19 107.77 3hux n GLY 86 Ca 0.19 -0.76 -0.32 0.00 0.00 0.00 0.00 46.02 45.13 3hux n GLY 86 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3hux s GLN 87 N 0.00 1.52 -0.15 1.61 -0.21 -1.00 -5.07 119.66 116.36 3hux s GLN 87 Ca 0.00 1.54 -0.17 0.00 0.02 0.00 0.00 55.36 56.76 3hux s GLN 87 Cb 0.00 -1.78 0.04 0.00 1.00 0.00 0.00 33.01 32.27 3hux s GLN 87 CO 0.00 -2.26 0.46 -1.59 -2.12 0.00 0.00 175.29 169.78 3hux s LYS 88 N -4.50 0.57 -0.62 2.91 -2.85 -1.26 -4.86 119.74 109.14 3hux s LYS 88 Ca 0.68 0.55 -0.21 0.00 -1.00 0.00 0.00 55.97 56.00 3hux s LYS 88 Cb -0.23 0.28 0.08 0.00 -2.06 0.00 0.00 37.83 35.90 3hux s LYS 88 CO 0.54 -0.09 0.83 0.42 0.10 0.00 0.00 175.35 177.15 3hux s ILE 89 N 0.05 4.58 0.10 3.79 1.01 -1.26 -4.93 121.20 124.54 3hux s ILE 89 Ca -0.02 -0.64 -0.20 0.00 0.00 0.00 0.00 60.65 59.79 3hux s ILE 89 Cb -0.03 -4.57 -0.09 0.00 0.01 0.00 0.00 42.46 37.78 3hux s ILE 89 CO 0.01 -1.26 1.67 -0.33 0.00 0.00 0.00 174.94 175.03 3hux h GLU 90 N 9.36 0.27 -1.16 2.79 4.39 -1.99 -2.86 114.58 125.38 3hux h GLU 90 Ca -0.29 -0.04 0.43 0.00 0.34 0.00 0.00 59.36 59.80 3hux h GLU 90 Cb 1.08 -0.05 -0.15 0.00 -0.10 0.00 0.00 28.75 29.53 3hux h GLU 90 CO 1.13 0.30 0.70 0.00 -1.16 0.00 0.00 179.01 179.99 3hux n ALA 91 N -2.21 1.16 0.05 3.43 0.00 -1.26 0.62 120.51 122.30 3hux n ALA 91 Ca -0.04 0.88 0.09 0.00 0.00 0.00 0.00 53.44 54.37 3hux n ALA 91 Cb 0.09 -0.99 -0.07 0.00 0.00 0.00 0.00 19.45 18.49 3hux n ALA 91 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3hux n LEU 92 N -4.83 0.58 0.00 0.00 4.77 -1.14 -4.32 117.00 112.06 3hux n LEU 92 Ca 0.37 0.23 0.00 0.00 -0.03 0.00 0.00 56.01 56.58 3hux n LEU 92 Cb 1.38 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 42.47 3hux n LEU 92 CO 0.10 -0.06 0.45 -0.62 -1.33 0.00 0.00 177.39 175.94 3hux n GLU 93 N -2.60 0.00 0.02 3.23 -0.58 0.20 -2.54 120.64 118.38 3hux n GLU 93 Ca -0.04 0.30 -0.01 0.00 -0.42 0.00 0.00 57.16 56.99 3hux n GLU 93 Cb 0.63 -1.62 -0.00 0.00 -0.57 0.00 0.00 31.44 29.87 3hux n GLU 93 CO 0.00 0.00 0.00 0.78 -0.48 0.00 0.00 177.13 177.43 3hux h GLY 94 N 0.00 -0.07 0.00 0.62 0.00 -1.75 -3.51 103.07 98.35 3hux h GLY 94 Ca 0.00 0.03 0.00 0.00 0.00 0.00 0.00 47.33 47.36 3hux h GLY 94 CO 0.00 -0.03 0.00 -0.10 0.00 0.00 0.00 176.54 176.41