#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3h7b n ILE 1 N 0.00 0.06 -3.74 2.02 5.41 -1.26 -5.01 119.36 116.84 3h7b n ILE 1 Ca 0.00 -0.02 -0.17 0.00 1.00 0.00 0.00 62.75 63.57 3h7b n ILE 1 Cb 0.00 -1.52 -0.17 0.00 -0.71 0.00 0.00 39.64 37.24 3h7b n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 3h7b s GLN 2 N 0.81 -0.05 -0.02 0.38 -0.21 -1.26 -4.41 119.66 114.90 3h7b s GLN 2 Ca 0.78 0.25 0.04 0.00 0.02 0.00 0.00 55.36 56.46 3h7b s GLN 2 Cb -0.68 -0.33 -0.01 0.00 1.00 0.00 0.00 33.01 32.99 3h7b s GLN 2 CO 0.39 -0.22 -0.16 1.03 -2.12 0.00 0.00 175.29 174.21 3h7b s ARG 3 N 1.42 1.43 0.22 2.91 0.52 0.03 -4.92 118.95 120.57 3h7b s ARG 3 Ca -0.05 -0.56 -0.30 0.00 -0.52 0.00 0.00 55.73 54.31 3h7b s ARG 3 Cb -0.13 -1.32 -0.08 0.00 0.52 0.00 0.00 34.95 33.94 3h7b s ARG 3 CO -0.03 0.29 1.01 0.99 0.02 0.00 0.00 175.30 177.58 3h7b s THR 4 N -0.17 3.96 0.22 0.02 2.01 -1.26 -1.81 115.64 118.61 3h7b s THR 4 Ca 0.02 1.85 -0.30 0.00 0.31 0.00 0.00 61.69 63.57 3h7b s THR 4 Cb -0.08 -4.18 -0.09 0.00 0.01 0.00 0.00 72.50 68.15 3h7b s THR 4 CO 0.00 0.39 1.34 -2.16 -0.69 0.00 0.00 174.62 173.51 3h7b s PRO 5 N -0.90 4.36 0.36 4.92 0.04 -1.26 -4.22 135.00 138.29 3h7b s PRO 5 Ca 0.44 2.12 -0.24 0.00 0.04 0.00 0.00 61.00 63.36 3h7b s PRO 5 Cb -0.28 -3.17 -0.10 0.00 0.04 0.00 0.00 34.50 31.00 3h7b s PRO 5 CO 0.34 -0.28 0.95 0.15 0.04 0.00 0.00 177.00 178.21 3h7b s LYS 6 N -0.31 4.46 -0.05 4.56 1.02 0.72 -4.89 119.74 125.25 3h7b s LYS 6 Ca 0.57 1.28 0.02 0.00 0.02 0.00 0.00 55.97 57.85 3h7b s LYS 6 Cb -0.38 -2.61 0.02 0.00 -0.52 0.00 0.00 37.83 34.34 3h7b s LYS 6 CO 0.40 0.17 -0.08 0.42 -0.92 0.00 0.00 175.35 175.34 3h7b s ILE 7 N -1.78 0.82 -0.05 2.17 1.01 -1.26 -1.63 121.20 120.48 3h7b s ILE 7 Ca 0.54 -0.29 0.05 0.00 0.00 0.00 0.00 60.65 60.95 3h7b s ILE 7 Cb -0.16 -0.79 -0.01 0.00 0.01 0.00 0.00 42.46 41.52 3h7b s ILE 7 CO 0.21 0.29 -0.19 -1.10 0.00 0.00 0.00 174.94 174.14 3h7b s GLN 8 N 0.80 1.96 -0.11 2.79 -0.21 -0.76 -5.00 119.66 119.14 3h7b s GLN 8 Ca -0.13 -0.68 0.02 0.00 0.02 0.00 0.00 55.36 54.60 3h7b s GLN 8 Cb -0.15 -1.70 -0.00 0.00 1.00 0.00 0.00 33.01 32.16 3h7b s GLN 8 CO 0.02 0.28 -0.20 0.54 -2.12 0.00 0.00 175.29 173.81 3h7b s VAL 9 N -0.02 2.39 0.15 1.09 0.11 -1.26 -0.74 120.40 122.13 3h7b s VAL 9 Ca -0.04 -0.90 -0.24 0.00 -2.93 0.00 0.00 61.98 57.88 3h7b s VAL 9 Cb -0.12 -1.95 0.06 0.00 -1.53 0.00 0.00 36.38 32.84 3h7b s VAL 9 CO 0.02 0.55 0.75 -0.72 -3.33 0.00 0.00 175.10 172.37 3h7b s TYR 10 N 0.38 -0.35 0.28 1.54 1.13 -0.59 -4.62 117.35 115.12 3h7b s TYR 10 Ca -0.15 0.09 -0.03 0.00 -1.41 0.00 0.00 57.07 55.56 3h7b s TYR 10 Cb -0.17 0.60 -0.05 0.00 -1.10 0.00 0.00 41.96 41.24 3h7b s TYR 10 CO 0.07 -0.87 0.52 -1.54 -2.51 0.00 0.00 175.55 171.22 3h7b s SER 11 N -2.76 6.40 0.11 -0.18 1.04 -1.26 0.12 113.70 117.17 3h7b s SER 11 Ca 0.06 0.61 -0.16 0.00 0.48 0.00 0.00 55.95 56.94 3h7b s SER 11 Cb -0.02 -2.10 -0.04 0.00 0.10 0.00 0.00 66.02 63.96 3h7b s SER 11 CO -0.05 -0.19 1.55 -0.09 0.98 0.00 0.00 173.24 175.45 3h7b h ARG 12 N 1.58 0.61 -6.26 4.02 2.43 -1.54 -3.45 114.38 111.76 3h7b h ARG 12 Ca -0.48 -0.19 -0.57 0.00 -0.81 0.00 0.00 59.98 57.93 3h7b h ARG 12 Cb 1.19 -0.06 -0.09 0.00 -0.42 0.00 0.00 29.97 30.60 3h7b h ARG 12 CO 0.66 0.72 -0.62 -1.01 -1.51 0.00 0.00 179.97 178.21 3h7b s HIS 13 N -5.00 2.91 0.17 2.20 3.76 -1.26 -5.06 115.29 113.01 3h7b s HIS 13 Ca -0.13 -0.13 -0.34 0.00 -0.15 0.00 0.00 55.06 54.31 3h7b s HIS 13 Cb 0.09 -1.37 -0.15 0.00 1.11 0.00 0.00 32.58 32.27 3h7b s HIS 13 CO 0.78 0.54 1.40 -2.30 -0.85 0.00 0.00 174.74 174.30 3h7b n PRO 14 N -0.51 1.70 -2.48 8.40 -0.02 -1.26 -4.88 135.00 135.96 3h7b n PRO 14 Ca -0.08 0.61 -0.42 0.00 -2.02 0.00 0.00 63.50 61.59 3h7b n PRO 14 Cb 0.56 -2.27 -0.03 0.00 -0.02 0.00 0.00 33.50 31.74 3h7b n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3h7b s ALA 15 N 0.34 3.39 -0.06 3.55 0.00 -1.26 -5.01 121.76 122.71 3h7b s ALA 15 Ca 0.76 0.73 -0.01 0.00 0.00 0.00 0.00 51.96 53.45 3h7b s ALA 15 Cb -0.77 -3.45 0.03 0.00 0.00 0.00 0.00 23.12 18.93 3h7b s ALA 15 CO 0.46 -0.50 0.01 -1.21 0.00 0.00 0.00 175.76 174.51 3h7b s GLU 16 N 1.40 0.45 0.12 0.00 2.02 -1.26 -5.12 118.70 116.30 3h7b s GLU 16 Ca 0.57 0.14 -0.35 0.00 0.02 0.00 0.00 54.97 55.34 3h7b s GLU 16 Cb -0.27 -0.79 -0.15 0.00 0.10 0.00 0.00 34.13 33.02 3h7b s GLU 16 CO 0.27 -0.26 1.51 0.09 0.02 0.00 0.00 175.26 176.89 3h7b n ASN 17 N 4.91 2.59 0.00 -0.19 3.02 -1.26 -1.98 115.26 122.35 3h7b n ASN 17 Ca -0.11 1.09 0.00 0.00 -0.03 0.00 0.00 54.58 55.53 3h7b n ASN 17 Cb 0.50 -1.34 0.00 0.00 -0.61 0.00 0.00 39.78 38.33 3h7b n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3h7b n GLY 18 N 3.15 1.34 3.49 7.41 0.00 -0.24 -5.00 105.19 115.34 3h7b n GLY 18 Ca 0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.86 3h7b n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3h7b s LYS 19 N -0.40 3.15 0.46 1.61 1.02 -0.84 -4.99 119.74 119.75 3h7b s LYS 19 Ca 0.00 -0.59 -0.22 0.00 0.02 0.00 0.00 55.97 55.18 3h7b s LYS 19 Cb 0.00 -2.67 -0.08 0.00 -0.52 0.00 0.00 37.83 34.56 3h7b s LYS 19 CO 0.00 0.43 1.06 -1.54 -0.92 0.00 0.00 175.35 174.38 3h7b s SER 20 N -0.18 6.43 0.02 2.83 1.04 -1.26 -4.13 113.70 118.45 3h7b s SER 20 Ca 0.02 2.01 -0.01 0.00 0.48 0.00 0.00 55.95 58.45 3h7b s SER 20 Cb -0.13 -2.57 0.00 0.00 0.10 0.00 0.00 66.02 63.42 3h7b s SER 20 CO 0.03 -0.72 0.04 -3.20 0.98 0.00 0.00 173.24 170.37 3h7b n ASN 21 N -0.65 -0.11 -3.94 7.02 2.85 0.13 -4.98 115.26 115.58 3h7b n ASN 21 Ca 0.08 -1.09 -0.17 0.00 -0.11 0.00 0.00 54.58 53.29 3h7b n ASN 21 Cb 0.51 0.18 -0.15 0.00 1.24 0.00 0.00 39.78 41.56 3h7b n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3h7b s PHE 22 N -7.84 0.59 -0.22 1.20 0.40 -1.26 -0.86 117.98 109.99 3h7b s PHE 22 Ca 0.01 -0.12 -0.09 0.00 -0.60 0.00 0.00 56.93 56.13 3h7b s PHE 22 Cb -0.00 -0.44 -0.04 0.00 0.51 0.00 0.00 43.02 43.04 3h7b s PHE 22 CO 0.01 -0.06 0.11 -1.17 0.70 0.00 0.00 175.22 174.81 3h7b s LEU 23 N 0.20 3.96 -0.06 -0.37 2.96 -0.06 -1.22 118.68 124.10 3h7b s LEU 23 Ca -0.02 0.08 0.03 0.00 -0.22 0.00 0.00 54.13 54.00 3h7b s LEU 23 Cb -0.06 -2.04 -0.03 0.00 0.50 0.00 0.00 46.19 44.56 3h7b s LEU 23 CO -0.00 0.11 -0.13 0.20 -1.32 0.00 0.00 176.35 175.21 3h7b s ASN 24 N 0.80 4.17 -0.27 3.68 0.01 0.12 -1.55 114.94 121.89 3h7b s ASN 24 Ca 0.06 -0.16 0.03 0.00 -0.71 0.00 0.00 52.86 52.07 3h7b s ASN 24 Cb -0.13 -0.95 0.07 0.00 0.41 0.00 0.00 41.25 40.65 3h7b s ASN 24 CO 0.02 0.34 -0.07 0.00 -1.51 0.00 0.00 177.10 175.88 3h7b s TYR 26 N 1.14 3.19 -0.16 0.00 5.04 0.09 -0.88 117.35 125.77 3h7b s TYR 26 Ca -0.05 0.20 -0.06 0.00 -2.44 0.00 0.00 57.07 54.71 3h7b s TYR 26 Cb -0.20 -2.85 -0.04 0.00 0.35 0.00 0.00 41.96 39.22 3h7b s TYR 26 CO -0.06 -0.49 0.05 0.14 -1.34 0.00 0.00 175.55 173.85 3h7b s VAL 27 N 2.32 4.72 0.21 3.14 -7.23 -0.23 -1.82 120.40 121.51 3h7b s VAL 27 Ca 0.18 -0.07 -0.11 0.00 -1.81 0.00 0.00 61.98 60.17 3h7b s VAL 27 Cb -0.16 -3.10 -0.00 0.00 0.56 0.00 0.00 36.38 33.68 3h7b s VAL 27 CO 0.13 0.50 0.39 -0.94 -0.31 0.00 0.00 175.10 174.87 3h7b s SER 28 N 0.07 -0.05 -0.32 4.85 1.04 -0.64 -1.18 113.70 117.46 3h7b s SER 28 Ca 0.05 -0.88 0.00 0.00 0.48 0.00 0.00 55.95 55.60 3h7b s SER 28 Cb -0.12 0.52 0.00 0.00 0.10 0.00 0.00 66.02 66.52 3h7b s SER 28 CO 0.01 -1.02 0.00 0.61 0.98 0.00 0.00 173.24 173.82 3h7b n GLY 29 N -0.31 0.57 3.81 7.32 0.00 -0.76 -0.20 105.19 115.63 3h7b n GLY 29 Ca -0.04 -0.27 -0.28 0.00 0.00 0.00 0.00 46.02 45.43 3h7b n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3h7b s PHE 30 N -1.89 3.22 -0.23 1.61 -0.71 -1.20 -4.22 117.98 114.57 3h7b s PHE 30 Ca 0.00 0.04 -0.19 0.00 -1.04 0.00 0.00 56.93 55.74 3h7b s PHE 30 Cb 0.00 -1.57 0.06 0.00 -1.21 0.00 0.00 43.02 40.30 3h7b s PHE 30 CO 0.00 0.52 0.59 -1.58 -1.34 0.00 0.00 175.22 173.41 3h7b s HIS 31 N -1.64 -0.72 1.13 3.49 2.46 -0.75 -0.32 115.29 118.95 3h7b s HIS 31 Ca 0.31 1.65 -0.19 0.00 0.47 0.00 0.00 55.06 57.30 3h7b s HIS 31 Cb -0.11 0.30 0.28 0.00 -0.13 0.00 0.00 32.58 32.92 3h7b s HIS 31 CO 0.24 -0.35 1.05 -0.35 -2.47 0.00 0.00 174.74 172.85 3h7b n PRO 32 N 3.20 -2.83 0.02 2.88 -0.04 -1.26 -0.79 135.00 136.18 3h7b n PRO 32 Ca -0.16 -1.67 0.13 0.00 -0.04 0.00 0.00 63.50 61.76 3h7b n PRO 32 Cb 0.56 -1.51 0.37 0.00 -0.04 0.00 0.00 33.50 32.89 3h7b n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 3h7b n SER 33 N -4.66 0.39 -4.66 3.54 3.41 -1.26 -4.78 113.62 105.60 3h7b n SER 33 Ca 0.14 0.12 -0.42 0.00 -0.26 0.00 0.00 58.87 58.45 3h7b n SER 33 Cb 0.55 -0.10 -0.03 0.00 -0.26 0.00 0.00 64.21 64.38 3h7b n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3h7b s ASP 34 N -3.31 6.70 -0.06 4.04 1.11 -1.26 -4.98 116.67 118.91 3h7b s ASP 34 Ca 0.11 2.18 -0.10 0.00 0.18 0.00 0.00 52.55 54.92 3h7b s ASP 34 Cb 0.17 -2.54 0.02 0.00 1.07 0.00 0.00 42.92 41.64 3h7b s ASP 34 CO 0.64 -0.90 0.26 -0.51 1.18 0.00 0.00 175.17 175.84 3h7b s ILE 35 N 3.83 0.03 -0.25 0.77 2.07 -1.26 -4.61 121.20 121.77 3h7b s ILE 35 Ca 0.71 -0.22 -0.07 0.00 -1.41 0.00 0.00 60.65 59.65 3h7b s ILE 35 Cb -0.32 -0.45 -0.03 0.00 0.13 0.00 0.00 42.46 41.79 3h7b s ILE 35 CO 0.28 -0.12 0.08 -0.70 -1.91 0.00 0.00 174.94 172.56 3h7b s GLU 36 N -0.45 3.62 -0.12 3.50 2.12 -0.08 -4.98 118.70 122.32 3h7b s GLU 36 Ca -0.06 -0.50 0.03 0.00 0.36 0.00 0.00 54.97 54.80 3h7b s GLU 36 Cb -0.04 -3.34 0.01 0.00 0.26 0.00 0.00 34.13 31.02 3h7b s GLU 36 CO 0.01 -0.21 -0.20 0.08 -0.54 0.00 0.00 175.26 174.41 3h7b s VAL 37 N 1.61 1.86 -0.00 3.70 1.01 -1.26 -1.13 120.40 126.20 3h7b s VAL 37 Ca 0.06 -0.87 0.07 0.00 0.00 0.00 0.00 61.98 61.24 3h7b s VAL 37 Cb -0.15 -1.65 -0.02 0.00 0.00 0.00 0.00 36.38 34.56 3h7b s VAL 37 CO 0.04 0.51 -0.22 -1.81 0.00 0.00 0.00 175.10 173.62 3h7b s ASP 38 N 0.75 2.60 -0.09 3.32 1.01 -0.21 -4.99 116.67 119.05 3h7b s ASP 38 Ca -0.10 -0.43 -0.12 0.00 0.71 0.00 0.00 52.55 52.60 3h7b s ASP 38 Cb -0.16 -0.27 -0.05 0.00 1.01 0.00 0.00 42.92 43.45 3h7b s ASP 38 CO 0.01 0.25 0.30 -0.76 0.21 0.00 0.00 175.17 175.18 3h7b s LEU 39 N -0.69 4.36 0.01 1.23 1.43 -1.26 -0.69 118.68 123.07 3h7b s LEU 39 Ca 0.09 0.66 0.08 0.00 -1.03 0.00 0.00 54.13 53.92 3h7b s LEU 39 Cb -0.09 -2.38 -0.03 0.00 0.03 0.00 0.00 46.19 43.73 3h7b s LEU 39 CO -0.00 0.25 -0.23 -0.76 0.23 0.00 0.00 176.35 175.85 3h7b s LEU 40 N -0.44 2.31 -0.14 1.79 1.43 0.30 0.23 118.68 124.16 3h7b s LEU 40 Ca 0.19 -0.46 0.01 0.00 -1.03 0.00 0.00 54.13 52.83 3h7b s LEU 40 Cb -0.14 -1.39 0.02 0.00 0.03 0.00 0.00 46.19 44.71 3h7b s LEU 40 CO 0.07 0.29 -0.15 -0.75 0.23 0.00 0.00 176.35 176.05 3h7b s LYS 41 N -1.01 2.31 -1.81 1.70 2.20 -0.39 -2.15 119.74 120.61 3h7b s LYS 41 Ca 0.12 -0.57 -0.18 0.00 -0.36 0.00 0.00 55.97 54.97 3h7b s LYS 41 Cb -0.10 -2.08 0.18 0.00 -1.51 0.00 0.00 37.83 34.32 3h7b s LYS 41 CO 0.02 -0.20 0.48 0.09 -0.36 0.00 0.00 175.35 175.38 3h7b n ASN 42 N 4.64 -1.30 0.00 1.43 3.02 -0.11 -1.85 115.26 121.09 3h7b n ASN 42 Ca -0.17 -1.24 0.00 0.00 -0.03 0.00 0.00 54.58 53.13 3h7b n ASN 42 Cb 0.50 -1.67 0.00 0.00 -0.61 0.00 0.00 39.78 38.01 3h7b n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3h7b n GLY 43 N -1.40 1.33 3.69 7.41 0.00 -1.26 -5.05 105.19 109.91 3h7b n GLY 43 Ca 0.02 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.74 3h7b n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3h7b s GLU 44 N -0.74 2.53 0.14 1.61 0.41 -0.77 -5.02 118.70 116.86 3h7b s GLU 44 Ca 0.00 -0.88 -0.31 0.00 -0.41 0.00 0.00 54.97 53.37 3h7b s GLU 44 Cb 0.00 -2.52 -0.10 0.00 -1.78 0.00 0.00 34.13 29.73 3h7b s GLU 44 CO 0.00 0.53 1.68 0.50 -0.49 0.00 0.00 175.26 177.48 3h7b s ARG 45 N -2.42 4.17 -0.03 1.61 3.52 -1.26 -1.26 118.95 123.29 3h7b s ARG 45 Ca 0.26 2.46 -0.30 0.00 -0.13 0.00 0.00 55.73 58.02 3h7b s ARG 45 Cb -0.11 -3.35 -0.03 0.00 -1.56 0.00 0.00 34.95 29.91 3h7b s ARG 45 CO 0.18 -0.72 1.00 0.42 -0.81 0.00 0.00 175.30 175.38 3h7b s ILE 46 N 1.88 4.79 0.05 4.11 1.01 0.13 -4.88 121.20 128.29 3h7b s ILE 46 Ca 0.74 2.02 -0.19 0.00 0.00 0.00 0.00 60.65 63.22 3h7b s ILE 46 Cb -0.44 -4.29 -0.14 0.00 0.01 0.00 0.00 42.46 37.59 3h7b s ILE 46 CO 0.33 0.10 1.32 -0.33 0.00 0.00 0.00 174.94 176.36 3h7b h GLU 47 N 6.92 0.45 -3.71 2.79 4.39 -1.94 -3.40 114.58 120.07 3h7b h GLU 47 Ca -0.38 -0.27 -0.77 0.00 0.34 0.00 0.00 59.36 58.28 3h7b h GLU 47 Cb 1.19 0.03 -0.22 0.00 -0.10 0.00 0.00 28.75 29.65 3h7b h GLU 47 CO 0.79 0.86 1.21 1.63 -1.16 0.00 0.00 179.01 182.34 3h7b n LYS 48 N -4.43 3.74 -4.99 2.33 5.02 -1.26 -4.95 118.16 113.62 3h7b n LYS 48 Ca -0.06 -4.06 -0.32 0.00 -2.02 0.00 0.00 58.31 51.84 3h7b n LYS 48 Cb 0.44 -2.78 -0.15 0.00 -0.02 0.00 0.00 35.03 32.52 3h7b n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3h7b s VAL 49 N -0.43 2.64 0.42 -0.18 1.01 -1.26 -4.68 120.40 117.93 3h7b s VAL 49 Ca 0.37 -0.83 0.07 0.00 0.00 0.00 0.00 61.98 61.59 3h7b s VAL 49 Cb 0.01 -2.05 -0.04 0.00 0.00 0.00 0.00 36.38 34.30 3h7b s VAL 49 CO 0.01 0.55 0.23 -1.61 0.00 0.00 0.00 175.10 174.28 3h7b s GLU 50 N 0.04 2.29 0.07 2.72 2.02 -0.51 -4.93 118.70 120.39 3h7b s GLU 50 Ca -0.07 -1.80 -0.06 0.00 0.02 0.00 0.00 54.97 53.05 3h7b s GLU 50 Cb -0.15 -2.06 -0.01 0.00 0.10 0.00 0.00 34.13 32.01 3h7b s GLU 50 CO 0.05 -0.17 0.12 -3.38 0.02 0.00 0.00 175.26 171.90 3h7b s HIS 51 N -2.59 0.25 1.10 1.61 -3.43 -1.26 -0.75 115.29 110.22 3h7b s HIS 51 Ca 0.41 -0.69 -0.15 0.00 -0.80 0.00 0.00 55.06 53.84 3h7b s HIS 51 Cb 0.02 -0.16 0.24 0.00 -1.43 0.00 0.00 32.58 31.25 3h7b s HIS 51 CO 0.23 -0.47 1.08 -1.54 -2.00 0.00 0.00 174.74 172.04 3h7b s SER 52 N -2.75 1.73 0.02 7.38 1.04 0.34 -4.98 113.70 116.48 3h7b s SER 52 Ca 0.04 1.04 -0.25 0.00 0.48 0.00 0.00 55.95 57.26 3h7b s SER 52 Cb 0.05 -1.60 -0.05 0.00 0.10 0.00 0.00 66.02 64.52 3h7b s SER 52 CO -0.10 -3.67 0.78 -1.81 0.98 0.00 0.00 173.24 169.42 3h7b s ASP 53 N -3.45 7.19 -0.03 7.02 1.01 -1.26 -4.78 116.67 122.37 3h7b s ASP 53 Ca 0.67 1.42 -0.35 0.00 0.71 0.00 0.00 52.55 55.00 3h7b s ASP 53 Cb -0.17 -2.47 -0.14 0.00 1.01 0.00 0.00 42.92 41.16 3h7b s ASP 53 CO 0.58 -0.04 1.71 -0.11 0.21 0.00 0.00 175.17 177.53 3h7b n LEU 54 N 3.09 2.97 0.00 1.23 7.94 -1.26 -4.94 117.00 126.03 3h7b n LEU 54 Ca -0.01 1.04 -0.17 0.00 -1.11 0.00 0.00 56.01 55.75 3h7b n LEU 54 Cb 0.50 -1.33 -0.07 0.00 0.53 0.00 0.00 43.42 43.06 3h7b n LEU 54 CO 0.48 -0.30 -0.06 -0.24 -1.11 0.00 0.00 177.39 176.16 3h7b n SER 55 N 5.05 -0.70 -3.88 1.96 2.88 -1.23 -5.05 113.62 112.64 3h7b n SER 55 Ca 0.21 -2.96 -0.09 0.00 -1.33 0.00 0.00 58.87 54.70 3h7b n SER 55 Cb 0.25 1.60 -0.06 0.00 -0.75 0.00 0.00 64.21 65.25 3h7b n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3h7b s PHE 56 N -3.21 0.20 0.53 0.66 -0.12 -1.26 -1.97 117.98 112.81 3h7b s PHE 56 Ca 0.35 -0.56 0.07 0.00 -0.05 0.00 0.00 56.93 56.74 3h7b s PHE 56 Cb 0.02 0.12 0.09 0.00 -0.63 0.00 0.00 43.02 42.62 3h7b s PHE 56 CO 0.25 -0.80 0.73 0.43 -0.05 0.00 0.00 175.22 175.78 3h7b n SER 57 N -0.26 1.71 -0.00 1.98 7.64 -0.07 -4.94 113.62 119.67 3h7b n SER 57 Ca -0.08 -2.27 0.04 0.00 1.01 0.00 0.00 58.87 57.56 3h7b n SER 57 Cb 0.63 -0.41 0.42 0.00 -1.01 0.00 0.00 64.21 63.84 3h7b n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 3h7b h LYS 58 N 0.00 0.55 -0.26 1.43 1.63 -2.02 -1.81 116.57 116.09 3h7b h LYS 58 Ca -0.25 -0.03 0.00 0.00 -0.85 0.00 0.00 60.65 59.52 3h7b h LYS 58 Cb 1.08 -0.12 0.00 0.00 -0.60 0.00 0.00 32.23 32.59 3h7b h LYS 58 CO 0.33 0.37 0.00 -0.40 -3.45 0.00 0.00 179.45 176.30 3h7b n ASP 59 N -4.47 1.78 0.00 4.20 5.75 -1.26 -4.90 116.55 117.64 3h7b n ASP 59 Ca 0.03 -1.85 0.00 0.00 -0.01 0.00 0.00 54.79 52.96 3h7b n ASP 59 Cb 0.06 -0.17 0.00 0.00 -1.03 0.00 0.00 41.12 39.98 3h7b n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3h7b n TRP 60 N 0.43 0.00 -2.62 2.11 7.02 -0.68 -5.04 117.44 118.67 3h7b n TRP 60 Ca 0.14 0.00 -0.32 0.00 -1.02 0.00 0.00 57.50 56.30 3h7b n TRP 60 Cb 0.31 0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.16 3h7b n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3h7b s SER 61 N -3.00 6.67 0.32 -0.99 1.04 -1.26 -4.60 113.70 111.87 3h7b s SER 61 Ca 0.00 1.48 0.00 0.00 0.48 0.00 0.00 55.95 57.91 3h7b s SER 61 Cb 0.00 -2.47 -0.03 0.00 0.10 0.00 0.00 66.02 63.62 3h7b s SER 61 CO 0.00 -0.48 0.52 -0.36 0.98 0.00 0.00 173.24 173.90 3h7b s PHE 62 N -2.45 3.49 0.03 5.02 0.08 0.57 -0.89 117.98 123.83 3h7b s PHE 62 Ca 0.57 0.34 -0.00 0.00 0.12 0.00 0.00 56.93 57.96 3h7b s PHE 62 Cb -0.10 -1.88 -0.03 0.00 -0.57 0.00 0.00 43.02 40.44 3h7b s PHE 62 CO 0.27 0.17 -0.03 1.52 -0.10 0.00 0.00 175.22 177.05 3h7b s TYR 63 N -2.24 0.36 -0.13 0.36 -0.85 -0.83 -1.83 117.35 112.19 3h7b s TYR 63 Ca 0.40 -0.71 -0.12 0.00 -0.52 0.00 0.00 57.07 56.12 3h7b s TYR 63 Cb -0.10 -0.27 0.04 0.00 0.38 0.00 0.00 41.96 42.01 3h7b s TYR 63 CO 0.34 -0.25 0.35 -0.51 -1.52 0.00 0.00 175.55 173.96 3h7b s LEU 64 N -1.96 0.62 -0.23 -3.49 1.43 -0.32 -3.55 118.68 111.18 3h7b s LEU 64 Ca -0.08 0.71 -0.09 0.00 -1.03 0.00 0.00 54.13 53.64 3h7b s LEU 64 Cb -0.04 1.19 -0.04 0.00 0.03 0.00 0.00 46.19 47.33 3h7b s LEU 64 CO -0.04 -0.13 0.12 -0.22 0.23 0.00 0.00 176.35 176.31 3h7b s LEU 65 N 0.28 3.87 -0.10 1.79 2.96 -1.26 -1.06 118.68 125.15 3h7b s LEU 65 Ca -0.01 0.01 -0.04 0.00 -0.22 0.00 0.00 54.13 53.87 3h7b s LEU 65 Cb -0.03 -2.03 -0.04 0.00 0.50 0.00 0.00 46.19 44.59 3h7b s LEU 65 CO -0.00 0.06 0.07 -0.31 -1.32 0.00 0.00 176.35 174.85 3h7b s TYR 66 N 1.10 3.39 0.01 5.38 1.51 -0.06 -0.51 117.35 128.17 3h7b s TYR 66 Ca 0.06 0.37 -0.21 0.00 -1.01 0.00 0.00 57.07 56.27 3h7b s TYR 66 Cb -0.14 -1.87 0.04 0.00 -0.11 0.00 0.00 41.96 39.89 3h7b s TYR 66 CO 0.04 0.61 0.48 1.52 -1.11 0.00 0.00 175.55 177.09 3h7b s TYR 67 N -0.96 -0.38 -0.12 2.71 1.13 0.07 -0.09 117.35 119.70 3h7b s TYR 67 Ca 0.14 0.52 -0.15 0.00 -1.41 0.00 0.00 57.07 56.17 3h7b s TYR 67 Cb -0.12 0.26 0.04 0.00 -1.10 0.00 0.00 41.96 41.04 3h7b s TYR 67 CO 0.03 -0.55 0.40 -0.08 -2.51 0.00 0.00 175.55 172.84 3h7b s THR 68 N -1.86 0.01 0.18 -3.49 -1.32 -0.60 -1.43 115.64 107.14 3h7b s THR 68 Ca -0.09 -0.09 -0.33 0.00 -1.21 0.00 0.00 61.69 59.97 3h7b s THR 68 Cb -0.02 -0.59 -0.14 0.00 -1.51 0.00 0.00 72.50 70.24 3h7b s THR 68 CO 0.03 -0.05 1.52 -0.62 -2.21 0.00 0.00 174.62 173.28 3h7b n GLU 69 N 2.48 2.08 -3.68 7.08 1.02 -1.26 -0.88 120.64 127.47 3h7b n GLU 69 Ca -0.15 0.75 -0.12 0.00 -0.02 0.00 0.00 57.16 57.62 3h7b n GLU 69 Cb 0.57 -2.48 -0.06 0.00 -0.02 0.00 0.00 31.44 29.45 3h7b n GLU 69 CO 0.00 0.00 0.00 -0.59 1.18 0.00 0.00 177.13 177.72 3h7b s PHE 70 N 0.59 -0.23 -0.30 -0.32 -0.71 -0.04 -4.86 117.98 112.12 3h7b s PHE 70 Ca 0.76 0.15 0.01 0.00 -1.04 0.00 0.00 56.93 56.81 3h7b s PHE 70 Cb -0.68 0.19 0.07 0.00 -1.21 0.00 0.00 43.02 41.39 3h7b s PHE 70 CO 0.42 -0.56 -0.03 0.99 -1.34 0.00 0.00 175.22 174.69 3h7b s THR 71 N -2.56 2.51 0.40 -4.49 2.01 -1.26 0.22 115.64 112.46 3h7b s THR 71 Ca -0.05 -1.70 -0.26 0.00 0.31 0.00 0.00 61.69 59.99 3h7b s THR 71 Cb -0.01 -2.55 -0.10 0.00 0.01 0.00 0.00 72.50 69.85 3h7b s THR 71 CO -0.03 -0.19 1.31 -2.65 -0.69 0.00 0.00 174.62 172.37 3h7b n PRO 72 N 4.47 2.09 -4.50 4.92 -0.02 -1.26 -4.78 135.00 135.92 3h7b n PRO 72 Ca -0.10 0.74 -0.24 0.00 -2.02 0.00 0.00 63.50 61.88 3h7b n PRO 72 Cb 0.42 -2.42 -0.11 0.00 -0.02 0.00 0.00 33.50 31.38 3h7b n PRO 72 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 3h7b s THR 73 N -1.16 1.47 0.32 3.45 -4.23 -1.26 -1.08 115.64 113.14 3h7b s THR 73 Ca 0.59 -2.01 0.01 0.00 -1.18 0.00 0.00 61.69 59.10 3h7b s THR 73 Cb -0.52 -2.84 0.20 0.00 1.34 0.00 0.00 72.50 70.68 3h7b s THR 73 CO 0.60 -0.01 1.91 -0.08 -0.54 0.00 0.00 174.62 176.49 3h7b h GLU 74 N 2.01 0.77 0.02 3.99 4.81 -1.97 -3.34 114.58 120.87 3h7b h GLU 74 Ca -0.42 -0.11 -0.33 0.00 -0.13 0.00 0.00 59.36 58.37 3h7b h GLU 74 Cb 1.24 -0.14 -0.05 0.00 0.63 0.00 0.00 28.75 30.43 3h7b h GLU 74 CO 0.73 0.63 -2.00 1.63 -0.73 0.00 0.00 179.01 179.27 3h7b n LYS 75 N -4.34 0.67 -2.08 1.92 5.02 -1.26 -4.95 118.16 113.13 3h7b n LYS 75 Ca 0.04 0.20 -0.41 0.00 -2.02 0.00 0.00 58.31 56.12 3h7b n LYS 75 Cb 0.16 -1.69 -0.03 0.00 -0.02 0.00 0.00 35.03 33.45 3h7b n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3h7b s ASP 76 N -6.11 6.74 -0.13 4.39 1.01 -1.26 -5.02 116.67 116.29 3h7b s ASP 76 Ca -0.11 2.56 -0.04 0.00 0.71 0.00 0.00 52.55 55.66 3h7b s ASP 76 Cb 0.07 -2.61 -0.03 0.00 1.01 0.00 0.00 42.92 41.35 3h7b s ASP 76 CO 0.80 -0.65 0.01 -1.61 0.21 0.00 0.00 175.17 173.93 3h7b s GLU 77 N -0.08 3.46 0.25 8.23 2.02 -1.26 -4.76 118.70 126.56 3h7b s GLU 77 Ca 0.60 -0.41 0.11 0.00 0.02 0.00 0.00 54.97 55.29 3h7b s GLU 77 Cb -0.40 -2.96 -0.05 0.00 0.10 0.00 0.00 34.13 30.83 3h7b s GLU 77 CO 0.40 0.46 -0.18 0.71 0.02 0.00 0.00 175.26 176.67 3h7b s TYR 78 N -0.20 2.36 0.15 1.61 1.51 -1.26 -0.93 117.35 120.58 3h7b s TYR 78 Ca 0.06 -0.32 -0.19 0.00 -1.01 0.00 0.00 57.07 55.61 3h7b s TYR 78 Cb -0.12 -1.07 0.05 0.00 -0.11 0.00 0.00 41.96 40.70 3h7b s TYR 78 CO 0.02 0.64 0.49 0.00 -1.11 0.00 0.00 175.55 175.59 3h7b s ALA 79 N -2.24 -1.19 -0.13 3.71 0.00 -0.91 -1.24 121.76 119.75 3h7b s ALA 79 Ca 0.28 0.14 0.00 0.00 0.00 0.00 0.00 51.96 52.38 3h7b s ALA 79 Cb -0.06 0.79 -0.01 0.00 0.00 0.00 0.00 23.12 23.83 3h7b s ALA 79 CO 0.14 -0.71 -0.14 0.00 0.00 0.00 0.00 175.76 175.05 3h7b s ARG 81 N 0.46 3.00 -0.06 0.00 3.52 0.13 -1.02 118.95 124.99 3h7b s ARG 81 Ca -0.10 -0.83 0.05 0.00 -0.13 0.00 0.00 55.73 54.72 3h7b s ARG 81 Cb -0.16 -2.67 -0.01 0.00 -1.56 0.00 0.00 34.95 30.56 3h7b s ARG 81 CO 0.05 -0.24 -0.22 0.08 -0.81 0.00 0.00 175.30 174.16 3h7b s VAL 82 N 1.31 1.87 0.09 7.11 1.01 -0.55 -1.05 120.40 130.19 3h7b s VAL 82 Ca 0.04 -0.95 0.07 0.00 0.00 0.00 0.00 61.98 61.14 3h7b s VAL 82 Cb -0.14 -1.59 -0.03 0.00 0.00 0.00 0.00 36.38 34.62 3h7b s VAL 82 CO -0.11 0.52 -0.19 0.21 0.00 0.00 0.00 175.10 175.54 3h7b s ASN 83 N -0.01 2.27 0.23 3.32 3.84 -0.28 -0.98 114.94 123.33 3h7b s ASN 83 Ca -0.06 -0.66 -0.19 0.00 0.21 0.00 0.00 52.86 52.16 3h7b s ASN 83 Cb -0.14 -0.11 0.03 0.00 -0.55 0.00 0.00 41.25 40.47 3h7b s ASN 83 CO 0.04 0.02 0.61 -2.28 -2.79 0.00 0.00 177.10 172.70 3h7b s HIS 84 N -1.18 -0.16 0.57 0.43 5.65 -1.26 -0.90 115.29 118.45 3h7b s HIS 84 Ca 0.04 -0.21 0.32 0.00 0.25 0.00 0.00 55.06 55.45 3h7b s HIS 84 Cb -0.10 0.52 1.87 0.00 -1.18 0.00 0.00 32.58 33.68 3h7b s HIS 84 CO 0.04 -1.04 2.25 -0.39 -0.65 0.00 0.00 174.74 174.95 3h7b h VAL 85 N 2.10 0.45 -0.00 0.89 -1.51 -1.94 -2.68 116.25 113.55 3h7b h VAL 85 Ca -0.26 -0.08 0.00 0.00 -1.23 0.00 0.00 66.70 65.14 3h7b h VAL 85 Cb 1.26 1.05 0.00 0.00 -2.13 0.00 0.00 31.29 31.48 3h7b h VAL 85 CO 0.32 0.02 -0.05 0.35 -1.23 0.00 0.00 177.57 176.98 3h7b n THR 86 N -3.70 0.00 -4.74 7.19 -2.24 -1.26 -4.76 114.28 104.77 3h7b n THR 86 Ca -0.03 -0.03 -0.33 0.00 -2.27 0.00 0.00 64.05 61.39 3h7b n THR 86 Cb 0.10 -0.30 -0.15 0.00 -2.10 0.00 0.00 70.33 67.89 3h7b n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3h7b s LEU 87 N -2.43 2.62 0.40 3.22 1.43 -1.01 -4.98 118.68 117.93 3h7b s LEU 87 Ca 0.32 -0.38 0.21 0.00 -1.03 0.00 0.00 54.13 53.26 3h7b s LEU 87 Cb 0.20 -1.59 0.38 0.00 0.03 0.00 0.00 46.19 45.22 3h7b s LEU 87 CO 0.45 0.14 1.60 0.77 0.23 0.00 0.00 176.35 179.55 3h7b h SER 88 N 6.87 0.00 -5.10 2.29 4.64 -1.86 -3.43 113.55 116.96 3h7b h SER 88 Ca -0.27 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 60.92 3h7b h SER 88 Cb 1.21 0.00 -0.18 0.00 -0.31 0.00 0.00 62.40 63.12 3h7b h SER 88 CO 0.55 0.18 -0.58 -1.10 -0.87 0.00 0.00 176.83 175.01 3h7b s GLN 89 N -3.20 0.55 0.22 4.77 -0.21 -1.26 -5.14 119.66 115.39 3h7b s GLN 89 Ca 0.05 -0.82 -0.32 0.00 0.02 0.00 0.00 55.36 54.30 3h7b s GLN 89 Cb 0.07 0.21 -0.14 0.00 1.00 0.00 0.00 33.01 34.14 3h7b s GLN 89 CO 0.68 -0.13 1.34 -0.35 -2.12 0.00 0.00 175.29 174.72 3h7b n PRO 90 N 0.77 1.80 -3.61 2.91 -0.04 -1.26 -4.93 135.00 130.65 3h7b n PRO 90 Ca -0.19 0.64 -0.37 0.00 -0.04 0.00 0.00 63.50 63.54 3h7b n PRO 90 Cb 0.58 -2.26 -0.10 0.00 -0.04 0.00 0.00 33.50 31.69 3h7b n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3h7b s LYS 91 N -0.38 4.06 -0.23 0.54 2.47 -0.15 -4.87 119.74 121.18 3h7b s LYS 91 Ca 0.70 -0.22 -0.09 0.00 -1.56 0.00 0.00 55.97 54.80 3h7b s LYS 91 Cb -0.70 -3.57 -0.04 0.00 -1.46 0.00 0.00 37.83 32.05 3h7b s LYS 91 CO 0.50 -0.01 0.12 0.42 0.16 0.00 0.00 175.35 176.54 3h7b s ILE 92 N 1.26 5.00 -0.17 5.43 1.01 -1.26 -1.48 121.20 130.98 3h7b s ILE 92 Ca 0.09 0.05 0.00 0.00 0.00 0.00 0.00 60.65 60.79 3h7b s ILE 92 Cb -0.14 -3.31 0.01 0.00 0.01 0.00 0.00 42.46 39.02 3h7b s ILE 92 CO 0.06 0.37 -0.16 -0.69 0.00 0.00 0.00 174.94 174.52 3h7b s VAL 93 N 1.00 2.45 0.34 2.92 1.01 -0.19 -4.98 120.40 122.96 3h7b s VAL 93 Ca 0.06 -0.82 -0.26 0.00 0.00 0.00 0.00 61.98 60.96 3h7b s VAL 93 Cb -0.14 -2.04 -0.10 0.00 0.00 0.00 0.00 36.38 34.10 3h7b s VAL 93 CO 0.04 0.51 0.96 -0.54 0.00 0.00 0.00 175.10 176.07 3h7b s LYS 94 N 1.13 4.53 -0.09 2.72 1.02 -1.26 -1.14 119.74 126.65 3h7b s LYS 94 Ca 0.01 1.34 -0.30 0.00 0.02 0.00 0.00 55.97 57.04 3h7b s LYS 94 Cb -0.14 -2.74 -0.03 0.00 -0.52 0.00 0.00 37.83 34.40 3h7b s LYS 94 CO -0.06 0.22 1.26 -0.46 -0.92 0.00 0.00 175.35 175.39 3h7b s TRP 95 N -1.65 2.99 -0.20 3.18 -0.00 -0.37 -4.86 118.94 118.02 3h7b s TRP 95 Ca 0.52 1.06 -0.03 0.00 -0.00 0.00 0.00 56.10 57.64 3h7b s TRP 95 Cb -0.18 -3.49 -0.01 0.00 -0.00 0.00 0.00 33.47 29.78 3h7b s TRP 95 CO 0.24 -1.66 -0.06 0.34 -0.00 0.00 0.00 176.95 175.81 3h7b s ASP 96 N 1.76 4.31 -0.62 5.86 -1.08 -1.26 -4.71 116.67 120.93 3h7b s ASP 96 Ca 0.57 -0.35 -0.06 0.00 -0.52 0.00 0.00 52.55 52.18 3h7b s ASP 96 Cb -0.25 -1.72 -0.14 0.00 -1.46 0.00 0.00 42.92 39.35 3h7b s ASP 96 CO 0.20 0.03 2.70 -2.11 0.52 0.00 0.00 175.17 176.50 3h7b n ARG 97 N 4.48 2.18 0.00 4.34 1.85 -1.26 -2.19 116.66 126.06 3h7b n ARG 97 Ca -0.18 -1.28 0.00 0.00 -1.00 0.00 0.00 57.85 55.39 3h7b n ARG 97 Cb 0.51 -2.25 0.00 0.00 -1.05 0.00 0.00 32.46 29.68 3h7b n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3h7b n ASP 98 N 3.27 0.00 0.00 2.89 8.00 -1.26 -4.91 116.55 124.54 3h7b n ASP 98 Ca 0.47 -0.28 0.00 0.00 0.71 0.00 0.00 54.79 55.68 3h7b n ASP 98 Cb 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.54 3h7b n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04