#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hg6 h TRP 3 N 0.00 1.02 -0.74 2.11 -0.00 -1.89 0.28 115.95 116.73 3hg6 h TRP 3 Ca 0.00 -0.22 -0.01 0.00 -0.00 0.00 0.00 58.89 58.66 3hg6 h TRP 3 Cb 0.00 -0.25 -0.04 0.00 -0.00 0.00 0.00 29.16 28.88 3hg6 h TRP 3 CO 0.00 0.99 0.43 1.25 -0.00 0.00 0.00 178.44 181.11 3hg6 h LEU 4 N 0.76 0.90 -0.19 0.65 5.85 -1.99 -1.65 115.31 119.64 3hg6 h LEU 4 Ca 0.12 -0.08 -0.21 0.00 0.84 0.00 0.00 57.88 58.55 3hg6 h LEU 4 Cb 0.66 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 41.45 3hg6 h LEU 4 CO 0.05 0.71 -0.95 0.74 -0.34 0.00 0.00 178.44 178.65 3hg6 h THR 5 N 1.01 1.51 -0.80 1.05 2.02 -1.91 -2.57 112.91 113.22 3hg6 h THR 5 Ca 0.26 -2.75 0.02 0.00 0.77 0.00 0.00 66.41 64.72 3hg6 h THR 5 Cb -0.01 2.57 -0.04 0.00 -1.74 0.00 0.00 68.15 68.93 3hg6 h THR 5 CO -0.05 0.80 0.52 0.15 0.37 0.00 0.00 175.52 177.31 3hg6 h PHE 6 N 0.10 0.98 -0.70 3.16 3.57 -0.64 -0.88 116.94 122.53 3hg6 h PHE 6 Ca -0.06 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.43 3hg6 h PHE 6 Cb 1.61 -0.33 -0.03 0.00 2.79 0.00 0.00 35.95 39.99 3hg6 h PHE 6 CO 0.03 0.58 0.27 1.96 -2.23 0.00 0.00 178.31 178.93 3hg6 h GLN 7 N 1.03 1.05 -0.63 1.11 4.20 -1.20 0.11 115.11 120.78 3hg6 h GLN 7 Ca 0.31 -0.19 -0.07 0.00 0.06 0.00 0.00 58.65 58.75 3hg6 h GLN 7 Cb -0.05 -0.17 -0.02 0.00 0.30 0.00 0.00 27.48 27.54 3hg6 h GLN 7 CO -0.09 0.87 0.12 0.87 -0.67 0.00 0.00 178.83 179.93 3hg6 h LYS 8 N 1.00 1.03 0.00 1.46 1.57 -1.12 -0.48 116.57 120.03 3hg6 h LYS 8 Ca 0.23 -0.27 -0.02 0.00 -1.87 0.00 0.00 60.65 58.72 3hg6 h LYS 8 Cb 0.22 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.40 3hg6 h LYS 8 CO -0.02 0.95 -0.75 0.87 -0.57 0.00 0.00 179.45 179.94 3hg6 h LYS 9 N 0.95 0.00 0.00 3.15 1.57 -1.02 -3.41 116.57 117.80 3hg6 h LYS 9 Ca 0.19 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.97 3hg6 h LYS 9 Cb 0.41 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.72 3hg6 h LYS 9 CO 0.01 0.05 0.00 0.72 -0.57 0.00 0.00 179.45 179.66 3hg6 n HIS 10 N -2.84 0.00 -5.00 -1.35 8.25 0.36 -4.78 115.22 109.87 3hg6 n HIS 10 Ca 0.00 0.00 -0.32 0.00 -0.26 0.00 0.00 57.72 57.14 3hg6 n HIS 10 Cb 0.58 0.00 -0.15 0.00 1.12 0.00 0.00 29.99 31.54 3hg6 n HIS 10 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 3hg6 s ILE 11 N -0.01 2.62 0.03 1.59 1.01 -0.19 -0.26 121.20 125.99 3hg6 s ILE 11 Ca 0.00 -0.84 0.05 0.00 0.00 0.00 0.00 60.65 59.86 3hg6 s ILE 11 Cb 0.00 -2.04 -0.02 0.00 0.01 0.00 0.00 42.46 40.41 3hg6 s ILE 11 CO 0.00 0.55 -0.16 0.28 0.00 0.00 0.00 174.94 175.62 3hg6 s THR 12 N 0.04 1.24 -2.19 2.92 -1.32 0.09 -4.81 115.64 111.62 3hg6 s THR 12 Ca -0.07 -0.97 0.27 0.00 -1.21 0.00 0.00 61.69 59.71 3hg6 s THR 12 Cb -0.15 -1.10 0.42 0.00 -1.51 0.00 0.00 72.50 70.17 3hg6 s THR 12 CO 0.05 0.11 1.66 0.59 -2.21 0.00 0.00 174.62 174.82 3hg6 n ASN 13 N 2.04 1.32 -3.98 8.08 3.02 -1.26 -3.37 115.26 121.11 3hg6 n ASN 13 Ca -0.17 -1.25 -0.17 0.00 -0.03 0.00 0.00 54.58 52.97 3hg6 n ASN 13 Cb 0.54 0.06 -0.14 0.00 -0.61 0.00 0.00 39.78 39.63 3hg6 n ASN 13 CO 0.00 0.00 0.00 0.28 -2.62 0.00 0.00 177.26 174.92 3hg6 s THR 14 N -2.21 0.50 0.39 3.41 -1.32 -1.26 -5.02 115.64 110.14 3hg6 s THR 14 Ca 0.32 -0.28 0.11 0.00 -1.21 0.00 0.00 61.69 60.62 3hg6 s THR 14 Cb 0.20 -0.43 0.15 0.00 -1.51 0.00 0.00 72.50 70.92 3hg6 s THR 14 CO 0.41 0.13 1.91 0.03 -2.21 0.00 0.00 174.62 174.90 3hg6 h ARG 15 N 5.96 0.16 -3.12 7.08 3.08 -1.97 -3.37 114.38 122.20 3hg6 h ARG 15 Ca -0.29 -0.04 -0.77 0.00 0.07 0.00 0.00 59.98 58.95 3hg6 h ARG 15 Cb 1.19 -0.02 -0.18 0.00 0.08 0.00 0.00 29.97 31.04 3hg6 h ARG 15 CO 0.50 0.34 1.79 -0.25 -1.07 0.00 0.00 179.97 181.28 3hg6 n ASP 16 N -4.26 6.08 -4.75 7.04 8.00 -1.26 -4.77 116.55 122.63 3hg6 n ASP 16 Ca -0.01 -3.22 -0.41 0.00 0.71 0.00 0.00 54.79 51.86 3hg6 n ASP 16 Cb 0.29 -1.39 -0.02 0.00 -0.02 0.00 0.00 41.12 39.98 3hg6 n ASP 16 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3hg6 s VAL 17 N -0.88 2.46 -1.32 2.53 1.01 -1.26 -4.88 120.40 118.06 3hg6 s VAL 17 Ca 0.40 0.40 -0.17 0.00 0.00 0.00 0.00 61.98 62.62 3hg6 s VAL 17 Cb 0.11 -3.26 0.08 0.00 0.00 0.00 0.00 36.38 33.31 3hg6 s VAL 17 CO -0.00 0.07 1.79 -0.90 0.00 0.00 0.00 175.10 176.06 3hg6 n ASP 18 N 1.88 4.80 -0.26 3.32 5.75 -1.26 -4.85 116.55 125.93 3hg6 n ASP 18 Ca 0.05 -2.92 0.06 0.00 -0.01 0.00 0.00 54.79 51.98 3hg6 n ASP 18 Cb 0.40 -1.71 0.20 0.00 -1.03 0.00 0.00 41.12 38.98 3hg6 n ASP 18 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3hg6 h ASP 20 N 0.31 0.00 0.00 0.00 3.32 -1.88 0.08 116.42 118.25 3hg6 h ASP 20 Ca 0.43 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.48 3hg6 h ASP 20 Cb 0.74 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.29 3hg6 h ASP 20 CO -0.50 0.00 -0.12 -1.13 -1.72 0.00 0.00 179.24 175.77 3hg6 h ASN 21 N 0.00 0.00 0.30 6.45 -0.73 -1.49 -3.39 115.58 116.72 3hg6 h ASN 21 Ca -0.00 0.00 -0.12 0.00 1.87 0.00 0.00 56.30 58.05 3hg6 h ASN 21 Cb 0.57 0.00 -0.01 0.00 0.27 0.00 0.00 38.32 39.15 3hg6 h ASN 21 CO 0.00 0.54 -0.48 -0.29 -0.37 0.00 0.00 177.43 176.83 3hg6 h ILE 22 N -0.95 1.34 0.00 2.57 2.10 -1.22 -2.07 117.51 119.28 3hg6 h ILE 22 Ca 0.00 -1.69 0.00 0.00 1.08 0.00 0.00 64.86 64.25 3hg6 h ILE 22 Cb 0.12 1.81 0.00 0.00 -1.09 0.00 0.00 36.82 37.66 3hg6 h ILE 22 CO 0.00 0.50 0.00 0.24 -1.08 0.00 0.00 178.15 177.81 3hg6 h MET 23 N 0.17 0.00 -0.02 2.19 2.86 -1.19 -2.58 114.93 116.36 3hg6 h MET 23 Ca 0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 3hg6 h MET 23 Cb 0.91 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.57 3hg6 h MET 23 CO 0.07 0.00 -0.17 -1.13 1.06 0.00 0.00 176.91 176.74 3hg6 n SER 24 N -2.51 2.20 -4.79 1.22 3.41 -0.78 -0.63 113.62 111.74 3hg6 n SER 24 Ca 0.01 -1.63 -0.30 0.00 -0.26 0.00 0.00 58.87 56.69 3hg6 n SER 24 Cb 0.23 0.16 0.10 0.00 -0.26 0.00 0.00 64.21 64.44 3hg6 n SER 24 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 3hg6 s THR 25 N -2.20 2.87 0.46 6.66 -4.23 -0.97 -4.61 115.64 113.62 3hg6 s THR 25 Ca 0.27 0.28 0.12 0.00 -1.18 0.00 0.00 61.69 61.18 3hg6 s THR 25 Cb 0.20 -3.00 0.24 0.00 1.34 0.00 0.00 72.50 71.27 3hg6 s THR 25 CO 0.41 -0.37 2.06 0.78 -0.54 0.00 0.00 174.62 176.96 3hg6 h ASN 26 N -1.20 0.17 -0.58 3.99 -0.26 -1.91 0.56 115.58 116.35 3hg6 h ASN 26 Ca -0.48 -0.01 0.05 0.00 -0.56 0.00 0.00 56.30 55.30 3hg6 h ASN 26 Cb 1.28 -0.04 -0.03 0.00 -1.06 0.00 0.00 38.32 38.46 3hg6 h ASN 26 CO 0.59 0.19 0.38 0.25 -1.06 0.00 0.00 177.43 177.78 3hg6 h LEU 27 N 0.19 0.52 0.00 1.61 5.85 -1.91 -3.17 115.31 118.39 3hg6 h LEU 27 Ca 0.05 -0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.73 3hg6 h LEU 27 Cb 0.10 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.01 3hg6 h LEU 27 CO -0.00 0.35 -1.31 0.49 -0.34 0.00 0.00 178.44 177.63 3hg6 n PHE 28 N -4.47 0.00 -4.27 1.25 3.72 -1.01 -5.04 117.46 107.65 3hg6 n PHE 28 Ca 0.08 0.00 -0.32 0.00 -0.05 0.00 0.00 57.45 57.16 3hg6 n PHE 28 Cb 0.20 -0.18 -0.08 0.00 -0.94 0.00 0.00 39.48 38.48 3hg6 n PHE 28 CO 0.00 0.00 0.00 -2.39 -0.05 0.00 0.00 176.76 174.32 3hg6 n HIS 29 N -1.86 -1.36 -2.22 1.38 1.44 0.19 -1.61 115.22 111.19 3hg6 n HIS 29 Ca -0.04 0.66 -0.18 0.00 -2.01 0.00 0.00 57.72 56.16 3hg6 n HIS 29 Cb 0.31 -2.89 -0.02 0.00 0.12 0.00 0.00 29.99 27.51 3hg6 n HIS 29 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 3hg6 s LYS 31 N -4.68 1.49 0.50 0.00 -2.85 -0.64 -4.66 119.74 108.90 3hg6 s LYS 31 Ca 0.00 0.77 0.28 0.00 -1.00 0.00 0.00 55.97 56.03 3hg6 s LYS 31 Cb 0.00 -1.84 1.28 0.00 -2.06 0.00 0.00 37.83 35.21 3hg6 s LYS 31 CO 0.00 -2.07 1.97 -0.44 0.10 0.00 0.00 175.35 174.92 3hg6 h ASP 32 N -1.42 0.00 -4.57 0.03 3.32 -1.94 -3.45 116.42 108.39 3hg6 h ASP 32 Ca -0.49 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 56.50 3hg6 h ASP 32 Cb 1.28 0.00 -0.20 0.00 0.22 0.00 0.00 39.33 40.63 3hg6 h ASP 32 CO 0.56 0.13 0.09 -0.75 -1.72 0.00 0.00 179.24 177.55 3hg6 s LYS 33 N -3.86 0.90 -0.12 3.56 2.20 -1.26 -1.48 119.74 119.69 3hg6 s LYS 33 Ca -0.01 0.49 -0.09 0.00 -0.36 0.00 0.00 55.97 56.00 3hg6 s LYS 33 Cb 0.11 0.43 0.03 0.00 -1.51 0.00 0.00 37.83 36.89 3hg6 s LYS 33 CO 0.59 -0.22 0.30 1.21 -0.36 0.00 0.00 175.35 176.87 3hg6 s ASN 34 N -0.56 -0.32 -0.19 1.43 2.47 -0.75 -5.01 114.94 112.01 3hg6 s ASN 34 Ca -0.07 0.61 -0.12 0.00 0.42 0.00 0.00 52.86 53.70 3hg6 s ASN 34 Cb -0.02 0.58 -0.05 0.00 -1.45 0.00 0.00 41.25 40.31 3hg6 s ASN 34 CO 0.06 -0.12 0.22 -0.89 -3.72 0.00 0.00 177.10 172.65 3hg6 s THR 35 N 0.49 5.34 0.06 -5.21 2.01 -1.26 -1.53 115.64 115.54 3hg6 s THR 35 Ca -0.03 0.38 0.06 0.00 0.31 0.00 0.00 61.69 62.41 3hg6 s THR 35 Cb -0.04 -3.56 -0.04 0.00 0.01 0.00 0.00 72.50 68.87 3hg6 s THR 35 CO -0.03 0.39 -0.09 -0.36 -0.69 0.00 0.00 174.62 173.85 3hg6 s PHE 36 N 0.58 2.79 -0.18 4.92 0.40 0.16 -4.57 117.98 122.08 3hg6 s PHE 36 Ca 0.12 -0.12 -0.03 0.00 -0.60 0.00 0.00 56.93 56.31 3hg6 s PHE 36 Cb -0.12 -1.51 -0.01 0.00 0.51 0.00 0.00 43.02 41.88 3hg6 s PHE 36 CO 0.02 0.39 -0.07 0.42 0.70 0.00 0.00 175.22 176.68 3hg6 s ILE 37 N -1.11 3.38 -0.54 0.64 1.01 0.64 -1.20 121.20 124.02 3hg6 s ILE 37 Ca 0.19 -0.52 -0.21 0.00 0.00 0.00 0.00 60.65 60.11 3hg6 s ILE 37 Cb -0.11 -2.49 0.06 0.00 0.01 0.00 0.00 42.46 39.93 3hg6 s ILE 37 CO 0.11 0.47 0.79 -0.47 0.00 0.00 0.00 174.94 175.84 3hg6 s TYR 38 N 0.85 2.91 -0.19 3.97 5.04 -0.26 -0.73 117.35 128.95 3hg6 s TYR 38 Ca -0.02 -0.36 -0.30 0.00 -2.44 0.00 0.00 57.07 53.95 3hg6 s TYR 38 Cb -0.15 -3.85 0.14 0.00 0.35 0.00 0.00 41.96 38.45 3hg6 s TYR 38 CO 0.01 -1.24 1.06 0.45 -1.34 0.00 0.00 175.55 174.50 3hg6 s SER 39 N 2.91 -0.31 0.68 4.32 0.15 -1.22 -4.34 113.70 115.90 3hg6 s SER 39 Ca 0.22 0.36 -0.17 0.00 0.70 0.00 0.00 55.95 57.05 3hg6 s SER 39 Cb -0.17 0.28 0.01 0.00 -1.71 0.00 0.00 66.02 64.43 3hg6 s SER 39 CO 0.14 -0.28 1.27 -0.13 1.20 0.00 0.00 173.24 175.45 3hg6 s ARG 40 N -1.03 2.34 0.31 5.44 3.00 -1.26 -4.61 118.95 123.14 3hg6 s ARG 40 Ca 0.00 1.99 -0.00 0.00 0.00 0.00 0.00 55.73 57.72 3hg6 s ARG 40 Cb -0.01 -1.83 0.49 0.00 0.00 0.00 0.00 34.95 33.60 3hg6 s ARG 40 CO -0.00 -1.74 1.93 -1.35 0.00 0.00 0.00 175.30 174.13 3hg6 h PRO 41 N 0.21 0.91 -0.21 3.54 0.11 -1.99 -3.33 132.00 131.24 3hg6 h PRO 41 Ca -0.50 -0.10 -0.01 0.00 0.11 0.00 0.00 66.00 65.50 3hg6 h PRO 41 Cb 1.33 -0.18 -0.01 0.00 0.11 0.00 0.00 31.00 32.25 3hg6 h PRO 41 CO 0.51 0.68 0.09 1.05 -0.21 0.00 0.00 178.00 180.12 3hg6 h GLU 42 N 0.91 0.30 -0.63 1.05 9.09 -1.98 0.14 114.58 123.46 3hg6 h GLU 42 Ca 0.23 -0.05 0.16 0.00 0.05 0.00 0.00 59.36 59.75 3hg6 h GLU 42 Cb 0.04 -0.05 -0.03 0.00 -1.65 0.00 0.00 28.75 27.06 3hg6 h GLU 42 CO -0.04 0.34 0.44 -1.35 0.05 0.00 0.00 179.01 178.45 3hg6 h PRO 43 N 0.20 0.16 0.03 1.06 0.11 -1.98 0.35 132.00 131.92 3hg6 h PRO 43 Ca 0.07 -0.01 -0.00 0.00 0.11 0.00 0.00 66.00 66.17 3hg6 h PRO 43 Cb 0.14 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 31.22 3hg6 h PRO 43 CO -0.01 0.10 -0.02 0.28 -0.21 0.00 0.00 178.00 178.15 3hg6 h VAL 44 N 0.16 1.40 -0.83 3.15 2.07 -1.47 -3.31 116.25 117.42 3hg6 h VAL 44 Ca 0.30 -1.62 0.06 0.00 0.82 0.00 0.00 66.70 66.27 3hg6 h VAL 44 Cb 0.98 2.44 -0.05 0.00 -1.52 0.00 0.00 31.29 33.14 3hg6 h VAL 44 CO -0.05 0.40 0.54 0.50 0.02 0.00 0.00 177.57 178.98 3hg6 h LYS 45 N -0.78 0.90 -0.03 1.57 3.64 -0.36 -1.75 116.57 119.76 3hg6 h LYS 45 Ca -0.00 -0.05 0.01 0.00 -1.27 0.00 0.00 60.65 59.33 3hg6 h LYS 45 Cb 0.68 -0.20 -0.00 0.00 -0.41 0.00 0.00 32.23 32.30 3hg6 h LYS 45 CO 0.01 0.60 0.09 0.00 -2.27 0.00 0.00 179.45 177.87 3hg6 h ALA 46 N 1.54 1.29 -0.52 5.00 0.00 -1.02 -1.61 119.26 123.94 3hg6 h ALA 46 Ca 0.36 -0.00 0.05 0.00 0.00 0.00 0.00 54.91 55.31 3hg6 h ALA 46 Cb 0.20 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.96 3hg6 h ALA 46 CO -0.13 -0.10 0.35 0.82 0.00 0.00 0.00 179.25 180.19 3hg6 h ILE 47 N 0.00 1.02 -0.46 0.00 2.04 -1.42 -2.55 117.51 116.14 3hg6 h ILE 47 Ca 0.01 -0.18 0.00 0.00 1.00 0.00 0.00 64.86 65.69 3hg6 h ILE 47 Cb 0.19 0.44 0.00 0.00 -0.74 0.00 0.00 36.82 36.71 3hg6 h ILE 47 CO -0.00 0.10 0.00 0.00 0.00 0.00 0.00 178.15 178.25 3hg6 n LYS 49 N 1.52 1.93 0.00 0.00 3.00 -0.96 -1.60 118.16 122.04 3hg6 n LYS 49 Ca 0.20 0.70 0.00 0.00 -0.00 0.00 0.00 58.31 59.21 3hg6 n LYS 49 Cb 0.61 -2.45 0.00 0.00 0.00 0.00 0.00 35.03 33.19 3hg6 n LYS 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3hg6 n GLY 50 N 3.39 2.49 3.64 3.14 0.00 -1.26 -5.00 105.19 111.59 3hg6 n GLY 50 Ca 0.18 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.79 3hg6 n GLY 50 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3hg6 s ILE 51 N -2.34 4.88 0.00 -0.61 1.01 -0.63 -4.94 121.20 118.58 3hg6 s ILE 51 Ca 0.00 1.42 0.00 0.00 0.00 0.00 0.00 60.65 62.07 3hg6 s ILE 51 Cb 0.00 -4.06 0.00 0.00 0.01 0.00 0.00 42.46 38.41 3hg6 s ILE 51 CO 0.00 -0.04 0.00 -0.38 0.00 0.00 0.00 174.94 174.52 3hg6 n ILE 52 N 5.24 0.00 -1.73 2.92 2.08 -1.26 0.11 119.36 126.71 3hg6 n ILE 52 Ca 0.04 0.24 -0.42 0.00 0.56 0.00 0.00 62.75 63.17 3hg6 n ILE 52 Cb 0.48 -1.21 -0.00 0.00 -0.75 0.00 0.00 39.64 38.16 3hg6 n ILE 52 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 3hg6 n ALA 53 N -2.05 1.78 -1.67 -1.39 0.00 -1.26 0.76 120.51 116.69 3hg6 n ALA 53 Ca 0.00 0.34 -0.46 0.00 0.00 0.00 0.00 53.44 53.31 3hg6 n ALA 53 Cb 0.00 -2.33 -0.04 0.00 0.00 0.00 0.00 19.45 17.08 3hg6 n ALA 53 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 3hg6 n SER 54 N 0.54 3.12 -3.73 0.00 7.64 -1.26 -4.75 113.62 115.20 3hg6 n SER 54 Ca 0.03 1.07 -0.12 0.00 1.01 0.00 0.00 58.87 60.86 3hg6 n SER 54 Cb 0.38 -1.41 -0.11 0.00 -1.01 0.00 0.00 64.21 62.05 3hg6 n SER 54 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 3hg6 s LYS 55 N 1.43 0.35 0.10 1.43 2.20 -0.73 -4.98 119.74 119.55 3hg6 s LYS 55 Ca 0.81 0.61 -0.28 0.00 -0.36 0.00 0.00 55.97 56.76 3hg6 s LYS 55 Cb -0.69 0.03 -0.06 0.00 -1.51 0.00 0.00 37.83 35.60 3hg6 s LYS 55 CO 0.40 -0.12 0.87 -0.80 -0.36 0.00 0.00 175.35 175.34 3hg6 s ASN 56 N 0.92 7.40 -0.01 1.43 0.02 -1.26 -0.37 114.94 123.07 3hg6 s ASN 56 Ca -0.06 1.67 0.03 0.00 -1.02 0.00 0.00 52.86 53.47 3hg6 s ASN 56 Cb -0.07 -2.54 -0.00 0.00 0.02 0.00 0.00 41.25 38.66 3hg6 s ASN 56 CO -0.07 0.01 -0.09 -0.69 0.02 0.00 0.00 177.10 176.29 3hg6 s VAL 57 N -0.26 0.73 -0.26 1.60 1.01 0.02 -4.96 120.40 118.29 3hg6 s VAL 57 Ca 0.42 -0.38 -0.11 0.00 0.00 0.00 0.00 61.98 61.91 3hg6 s VAL 57 Cb -0.23 -0.62 -0.05 0.00 0.00 0.00 0.00 36.38 35.48 3hg6 s VAL 57 CO 0.27 0.21 0.19 -0.22 0.00 0.00 0.00 175.10 175.56 3hg6 s LEU 58 N -0.12 4.08 0.32 3.92 2.96 -1.26 -1.38 118.68 127.19 3hg6 s LEU 58 Ca 0.02 0.09 -0.27 0.00 -0.22 0.00 0.00 54.13 53.75 3hg6 s LEU 58 Cb -0.05 -2.15 -0.14 0.00 0.50 0.00 0.00 46.19 44.36 3hg6 s LEU 58 CO -0.00 0.00 0.90 0.35 -1.32 0.00 0.00 176.35 176.28 3hg6 n THR 59 N 4.64 2.03 -0.08 3.68 -2.24 0.13 -4.91 114.28 117.54 3hg6 n THR 59 Ca -0.14 -0.50 -0.14 0.00 -2.27 0.00 0.00 64.05 61.00 3hg6 n THR 59 Cb 0.52 -0.87 -0.05 0.00 -2.10 0.00 0.00 70.33 67.82 3hg6 n THR 59 CO 0.00 0.00 0.00 0.74 -0.57 0.00 0.00 175.07 175.24 3hg6 h THR 60 N 1.67 1.32 -2.68 4.28 2.02 -1.96 -3.44 112.91 114.12 3hg6 h THR 60 Ca -0.39 -1.48 -0.46 0.00 0.77 0.00 0.00 66.41 64.84 3hg6 h THR 60 Cb 1.36 1.73 0.02 0.00 -1.74 0.00 0.00 68.15 69.51 3hg6 h THR 60 CO 0.58 0.46 -0.16 -0.44 0.37 0.00 0.00 175.52 176.34 3hg6 s SER 61 N -6.49 6.05 0.23 4.18 0.01 -1.26 -5.06 113.70 111.36 3hg6 s SER 61 Ca -0.13 0.31 -0.06 0.00 1.31 0.00 0.00 55.95 57.39 3hg6 s SER 61 Cb 0.08 -1.73 -0.06 0.00 0.21 0.00 0.00 66.02 64.52 3hg6 s SER 61 CO 0.82 -0.49 0.49 -1.61 0.41 0.00 0.00 173.24 172.85 3hg6 s GLU 62 N -4.41 3.66 0.19 12.44 2.02 -1.26 -4.45 118.70 126.88 3hg6 s GLU 62 Ca 0.44 0.01 0.07 0.00 0.02 0.00 0.00 54.97 55.51 3hg6 s GLU 62 Cb -0.10 -2.71 -0.05 0.00 0.10 0.00 0.00 34.13 31.37 3hg6 s GLU 62 CO 0.36 0.32 -0.12 -0.06 0.02 0.00 0.00 175.26 175.78 3hg6 s PHE 63 N -1.90 1.58 -0.17 1.61 0.40 0.29 -4.92 117.98 114.88 3hg6 s PHE 63 Ca 0.43 -0.64 -0.29 0.00 -0.60 0.00 0.00 56.93 55.83 3hg6 s PHE 63 Cb -0.11 -0.77 -0.01 0.00 0.51 0.00 0.00 43.02 42.65 3hg6 s PHE 63 CO 0.26 0.26 1.17 0.71 0.70 0.00 0.00 175.22 178.33 3hg6 s TYR 64 N -3.09 3.07 0.06 0.36 2.02 -1.26 -2.35 117.35 116.15 3hg6 s TYR 64 Ca 0.21 1.20 0.08 0.00 -0.37 0.00 0.00 57.07 58.19 3hg6 s TYR 64 Cb 0.01 -3.41 -0.03 0.00 -0.40 0.00 0.00 41.96 38.13 3hg6 s TYR 64 CO 0.05 -1.20 -0.20 -0.51 -1.57 0.00 0.00 175.55 172.12 3hg6 s LEU 65 N 3.21 2.52 -0.25 -1.29 1.43 0.52 -1.10 118.68 123.72 3hg6 s LEU 65 Ca 0.51 -0.49 -0.02 0.00 -1.03 0.00 0.00 54.13 53.09 3hg6 s LEU 65 Cb -0.20 -1.46 0.08 0.00 0.03 0.00 0.00 46.19 44.64 3hg6 s LEU 65 CO 0.13 0.24 0.07 -0.44 0.23 0.00 0.00 176.35 176.58 3hg6 s SER 66 N -1.52 3.36 -0.15 2.29 0.01 -0.34 -1.43 113.70 115.92 3hg6 s SER 66 Ca 0.14 -1.15 -0.15 0.00 1.31 0.00 0.00 55.95 56.10 3hg6 s SER 66 Cb -0.10 -0.63 -0.04 0.00 0.21 0.00 0.00 66.02 65.45 3hg6 s SER 66 CO 0.05 -0.36 0.36 -1.81 0.41 0.00 0.00 173.24 171.88 3hg6 s ASP 67 N 1.83 6.51 -0.46 2.44 1.11 -0.26 -0.67 116.67 127.18 3hg6 s ASP 67 Ca 0.04 0.60 -0.19 0.00 0.18 0.00 0.00 52.55 53.19 3hg6 s ASP 67 Cb -0.17 -2.22 0.04 0.00 1.07 0.00 0.00 42.92 41.64 3hg6 s ASP 67 CO -0.18 0.06 0.55 0.00 1.18 0.00 0.00 175.17 176.77 3hg6 s ASN 69 N 2.20 4.25 0.49 0.00 0.01 -0.74 -1.81 114.94 119.34 3hg6 s ASN 69 Ca 0.15 -0.34 -0.23 0.00 -0.71 0.00 0.00 52.86 51.73 3hg6 s ASN 69 Cb -0.17 -1.70 -0.06 0.00 0.41 0.00 0.00 41.25 39.72 3hg6 s ASN 69 CO 0.14 0.07 1.31 0.54 -1.51 0.00 0.00 177.10 177.64 3hg6 s VAL 70 N 0.94 2.43 0.00 1.60 0.11 -0.55 -0.41 120.40 124.52 3hg6 s VAL 70 Ca -0.01 0.34 0.00 0.00 -2.93 0.00 0.00 61.98 59.38 3hg6 s VAL 70 Cb -0.15 -3.18 0.00 0.00 -1.53 0.00 0.00 36.38 31.52 3hg6 s VAL 70 CO 0.00 0.01 0.00 0.35 -3.33 0.00 0.00 175.10 172.13 3hg6 n THR 71 N -0.61 0.00 0.83 5.04 -2.24 0.01 -4.79 114.28 112.51 3hg6 n THR 71 Ca 0.08 0.00 0.10 0.00 -2.27 0.00 0.00 64.05 61.96 3hg6 n THR 71 Cb 0.45 -1.42 0.47 0.00 -2.10 0.00 0.00 70.33 67.73 3hg6 n THR 71 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 3hg6 n SER 72 N -1.75 0.00 -4.48 3.42 3.41 -1.26 -4.58 113.62 108.39 3hg6 n SER 72 Ca 0.00 0.22 -0.39 0.00 -0.26 0.00 0.00 58.87 58.44 3hg6 n SER 72 Cb 0.00 -0.38 -0.11 0.00 -0.26 0.00 0.00 64.21 63.46 3hg6 n SER 72 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 3hg6 s ARG 73 N -2.76 3.44 -0.14 4.33 0.52 -1.26 -5.05 118.95 118.03 3hg6 s ARG 73 Ca 0.15 -0.66 -0.42 0.00 -0.52 0.00 0.00 55.73 54.28 3hg6 s ARG 73 Cb 0.13 -3.62 -0.20 0.00 0.52 0.00 0.00 34.95 31.78 3hg6 s ARG 73 CO 0.33 -0.39 1.25 -2.30 0.02 0.00 0.00 175.30 174.20 3hg6 n PRO 74 N 5.02 0.10 -1.79 3.54 -0.02 -1.26 -1.33 135.00 139.25 3hg6 n PRO 74 Ca -0.14 0.04 -0.19 0.00 -2.02 0.00 0.00 63.50 61.19 3hg6 n PRO 74 Cb 0.50 -1.55 -0.06 0.00 -0.02 0.00 0.00 33.50 32.37 3hg6 n PRO 74 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3hg6 s LYS 76 N -4.00 2.51 0.04 0.00 -0.14 -0.44 -4.83 119.74 112.88 3hg6 s LYS 76 Ca 0.00 -0.83 0.07 0.00 -1.36 0.00 0.00 55.97 53.85 3hg6 s LYS 76 Cb 0.00 -2.06 -0.02 0.00 -1.68 0.00 0.00 37.83 34.06 3hg6 s LYS 76 CO 0.00 0.29 -0.20 0.71 -0.76 0.00 0.00 175.35 175.39 3hg6 s TYR 77 N 0.03 1.74 -0.17 3.18 1.51 -1.26 -0.81 117.35 121.57 3hg6 s TYR 77 Ca -0.08 -0.37 -0.16 0.00 -1.01 0.00 0.00 57.07 55.45 3hg6 s TYR 77 Cb -0.15 -1.04 -0.04 0.00 -0.11 0.00 0.00 41.96 40.62 3hg6 s TYR 77 CO 0.05 0.08 0.38 0.15 -1.11 0.00 0.00 175.55 175.10 3hg6 s LYS 78 N -1.13 4.25 -0.14 -0.62 1.02 0.45 -4.86 119.74 118.70 3hg6 s LYS 78 Ca 0.07 0.23 -0.28 0.00 0.02 0.00 0.00 55.97 56.00 3hg6 s LYS 78 Cb -0.09 -3.47 -0.01 0.00 -0.52 0.00 0.00 37.83 33.74 3hg6 s LYS 78 CO 0.02 0.11 0.97 -1.17 -0.92 0.00 0.00 175.35 174.35 3hg6 s LEU 79 N 0.85 4.20 -0.18 3.17 2.96 -1.26 -1.80 118.68 126.63 3hg6 s LEU 79 Ca 0.20 1.42 0.01 0.00 -0.22 0.00 0.00 54.13 55.54 3hg6 s LEU 79 Cb -0.14 -3.48 0.03 0.00 0.50 0.00 0.00 46.19 43.10 3hg6 s LEU 79 CO 0.07 -0.47 -0.13 -0.54 -1.32 0.00 0.00 176.35 173.95 3hg6 s LYS 80 N 2.25 2.29 -0.11 1.98 -0.14 0.73 -4.97 119.74 121.76 3hg6 s LYS 80 Ca 0.45 -0.74 -0.06 0.00 -1.36 0.00 0.00 55.97 54.26 3hg6 s LYS 80 Cb -0.17 -2.33 -0.04 0.00 -1.68 0.00 0.00 37.83 33.61 3hg6 s LYS 80 CO 0.15 -0.32 0.13 0.15 -0.76 0.00 0.00 175.35 174.69 3hg6 s LYS 81 N 1.41 3.39 0.13 1.68 1.02 -1.26 -1.10 119.74 125.01 3hg6 s LYS 81 Ca 0.02 -0.17 -0.15 0.00 0.02 0.00 0.00 55.97 55.69 3hg6 s LYS 81 Cb -0.14 -3.15 0.03 0.00 -0.52 0.00 0.00 37.83 34.05 3hg6 s LYS 81 CO -0.10 0.77 0.39 -1.54 -0.92 0.00 0.00 175.35 173.95 3hg6 s SER 82 N -1.05 -0.18 -0.28 2.83 1.04 -0.51 -5.02 113.70 110.53 3hg6 s SER 82 Ca 0.15 -0.41 -0.05 0.00 0.48 0.00 0.00 55.95 56.12 3hg6 s SER 82 Cb -0.12 0.47 0.02 0.00 0.10 0.00 0.00 66.02 66.49 3hg6 s SER 82 CO 0.04 -0.87 0.03 -0.89 0.98 0.00 0.00 173.24 172.54 3hg6 s THR 83 N -3.83 3.55 0.26 2.02 2.01 -1.26 -0.35 115.64 118.03 3hg6 s THR 83 Ca 0.05 -0.86 -0.18 0.00 0.31 0.00 0.00 61.69 61.01 3hg6 s THR 83 Cb 0.02 -2.85 0.01 0.00 0.01 0.00 0.00 72.50 69.70 3hg6 s THR 83 CO -0.10 0.09 0.61 0.21 -0.69 0.00 0.00 174.62 174.74 3hg6 s ASN 84 N 1.42 -0.20 0.63 3.53 3.84 -0.99 -4.92 114.94 118.25 3hg6 s ASN 84 Ca 0.01 -0.71 -0.12 0.00 0.21 0.00 0.00 52.86 52.25 3hg6 s ASN 84 Cb -0.17 0.66 -0.03 0.00 -0.55 0.00 0.00 41.25 41.16 3hg6 s ASN 84 CO 0.00 -1.24 1.04 -0.54 -2.79 0.00 0.00 177.10 173.56 3hg6 s LYS 85 N -3.95 3.41 0.14 0.43 1.02 -1.26 -0.54 119.74 118.98 3hg6 s LYS 85 Ca 0.15 0.86 -0.02 0.00 0.02 0.00 0.00 55.97 56.98 3hg6 s LYS 85 Cb -0.04 -2.05 -0.04 0.00 -0.52 0.00 0.00 37.83 35.18 3hg6 s LYS 85 CO 0.07 -0.72 0.09 -0.59 -0.92 0.00 0.00 175.35 173.28 3hg6 s PHE 86 N -3.04 0.83 -0.16 3.18 -0.12 -1.26 -0.12 117.98 117.29 3hg6 s PHE 86 Ca 0.57 -1.19 -0.01 0.00 -0.05 0.00 0.00 56.93 56.25 3hg6 s PHE 86 Cb -0.12 -0.44 -0.01 0.00 -0.63 0.00 0.00 43.02 41.83 3hg6 s PHE 86 CO 0.51 -0.56 -0.11 0.00 -0.05 0.00 0.00 175.22 175.01 3hg6 s VAL 88 N 0.81 3.20 -0.24 0.00 -7.23 -0.48 -0.19 120.40 116.28 3hg6 s VAL 88 Ca -0.04 -1.85 -0.26 0.00 -1.81 0.00 0.00 61.98 58.02 3hg6 s VAL 88 Cb -0.15 -2.65 -0.00 0.00 0.56 0.00 0.00 36.38 34.14 3hg6 s VAL 88 CO 0.01 -0.25 0.88 -0.89 -0.31 0.00 0.00 175.10 174.54 3hg6 s THR 89 N -2.04 4.80 -0.06 5.32 2.01 -0.09 -0.80 115.64 124.77 3hg6 s THR 89 Ca 0.28 1.68 -0.13 0.00 0.31 0.00 0.00 61.69 63.83 3hg6 s THR 89 Cb -0.07 -4.16 -0.05 0.00 0.01 0.00 0.00 72.50 68.22 3hg6 s THR 89 CO 0.17 -0.10 0.33 0.00 -0.69 0.00 0.00 174.62 174.33 3hg6 s GLU 91 N -0.68 0.37 -1.49 0.00 2.12 -0.48 -1.77 118.70 116.76 3hg6 s GLU 91 Ca 0.20 0.80 -0.04 0.00 0.36 0.00 0.00 54.97 56.29 3hg6 s GLU 91 Cb -0.15 0.01 0.04 0.00 0.26 0.00 0.00 34.13 34.29 3hg6 s GLU 91 CO 0.09 -0.17 0.45 -1.71 -0.54 0.00 0.00 175.26 173.38 3hg6 n ASN 92 N 4.43 -0.85 -0.31 -1.70 5.15 0.23 -2.40 115.26 119.80 3hg6 n ASN 92 Ca -0.21 -1.04 -0.04 0.00 -0.60 0.00 0.00 54.58 52.69 3hg6 n ASN 92 Cb 0.54 -2.82 -0.02 0.00 -0.53 0.00 0.00 39.78 36.96 3hg6 n ASN 92 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3hg6 n GLN 93 N -4.42 -0.77 -3.90 1.20 6.02 0.29 -4.97 117.38 110.83 3hg6 n GLN 93 Ca -0.22 0.49 -0.10 0.00 -0.01 0.00 0.00 57.00 57.15 3hg6 n GLN 93 Cb 0.64 -4.24 -0.09 0.00 1.02 0.00 0.00 30.24 27.56 3hg6 n GLN 93 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3hg6 s ALA 94 N -1.91 -0.17 0.15 -1.58 0.00 -1.01 -4.38 121.76 112.85 3hg6 s ALA 94 Ca 0.00 -0.40 -0.31 0.00 0.00 0.00 0.00 51.96 51.25 3hg6 s ALA 94 Cb 0.00 0.21 -0.09 0.00 0.00 0.00 0.00 23.12 23.23 3hg6 s ALA 94 CO 0.00 -0.28 1.53 -2.14 0.00 0.00 0.00 175.76 174.87 3hg6 s PRO 95 N -2.19 4.24 -0.00 0.00 0.02 -1.26 -1.38 135.00 134.42 3hg6 s PRO 95 Ca -0.08 2.30 0.03 0.00 0.02 0.00 0.00 61.00 63.27 3hg6 s PRO 95 Cb -0.03 -3.20 -0.05 0.00 0.02 0.00 0.00 34.50 31.24 3hg6 s PRO 95 CO -0.02 -0.58 0.09 1.33 -0.33 0.00 0.00 177.00 177.49 3hg6 n VAL 96 N 4.01 0.00 -3.76 3.83 0.24 0.02 -3.90 118.33 118.77 3hg6 n VAL 96 Ca 0.13 -0.19 -0.13 0.00 -2.04 0.00 0.00 64.34 62.12 3hg6 n VAL 96 Cb 0.39 0.60 -0.09 0.00 -1.47 0.00 0.00 33.84 33.28 3hg6 n VAL 96 CO 0.00 0.00 0.00 -1.00 -2.14 0.00 0.00 176.83 173.69 3hg6 s HIS 97 N -1.95 -0.23 -0.19 6.34 3.76 -1.22 -3.98 115.29 117.81 3hg6 s HIS 97 Ca -0.00 0.44 -0.15 0.00 -0.15 0.00 0.00 55.06 55.19 3hg6 s HIS 97 Cb 0.02 0.11 -0.04 0.00 1.11 0.00 0.00 32.58 33.78 3hg6 s HIS 97 CO 0.14 -0.34 0.37 0.12 -0.85 0.00 0.00 174.74 174.18 3hg6 s PHE 98 N -0.96 3.39 -0.21 1.40 2.19 -1.26 -0.91 117.98 121.62 3hg6 s PHE 98 Ca -0.10 0.61 -0.16 0.00 0.33 0.00 0.00 56.93 57.61 3hg6 s PHE 98 Cb -0.04 -2.49 -0.11 0.00 -1.31 0.00 0.00 43.02 39.07 3hg6 s PHE 98 CO 0.03 0.04 -0.13 0.28 1.83 0.00 0.00 175.22 177.27 3hg6 n VAL 99 N 4.17 1.50 0.00 3.12 0.31 0.74 -4.93 118.33 123.24 3hg6 n VAL 99 Ca -0.09 -0.04 0.00 0.00 -0.01 0.00 0.00 64.34 64.20 3hg6 n VAL 99 Cb 0.51 -2.14 0.00 0.00 -0.91 0.00 0.00 33.84 31.30 3hg6 n VAL 99 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3hg6 n GLY 100 N 1.43 0.68 3.77 2.92 0.00 -1.10 -5.00 105.19 107.88 3hg6 n GLY 100 Ca -0.29 -0.72 -0.39 0.00 0.00 0.00 0.00 46.02 44.62 3hg6 n GLY 100 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3hg6 s VAL 101 N -2.00 4.71 0.00 1.61 1.01 -1.26 -0.99 120.40 123.49 3hg6 s VAL 101 Ca 0.00 1.44 0.00 0.00 0.00 0.00 0.00 61.98 63.42 3hg6 s VAL 101 Cb 0.00 -4.02 0.00 0.00 0.00 0.00 0.00 36.38 32.36 3hg6 s VAL 101 CO 0.00 0.45 0.00 0.61 0.00 0.00 0.00 175.10 176.16 3hg6 n GLY 102 N 2.11 2.71 3.49 4.51 0.00 0.83 -4.91 105.19 113.92 3hg6 n GLY 102 Ca -0.06 -0.32 -0.17 0.00 0.00 0.00 0.00 46.02 45.47 3hg6 n GLY 102 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3hg6 s SER 103 N 0.37 -0.63 0.00 1.61 0.15 -1.26 -4.86 113.70 109.07 3hg6 s SER 103 Ca 0.00 0.54 0.29 0.00 0.70 0.00 0.00 55.95 57.49 3hg6 s SER 103 Cb 0.00 0.55 1.31 0.00 -1.71 0.00 0.00 66.02 66.17 3hg6 s SER 103 CO 0.00 -0.69 1.89 0.00 1.20 0.00 0.00 173.24 175.64