#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i7u s ILE 1 N 0.00 2.10 -0.09 1.12 1.01 -1.26 -5.01 121.20 119.07 1i7u s ILE 1 Ca 0.00 0.10 -0.04 0.00 0.00 0.00 0.00 60.65 60.71 1i7u s ILE 1 Cb 0.00 -3.06 0.05 0.00 0.01 0.00 0.00 42.46 39.46 1i7u s ILE 1 CO 0.00 0.02 0.19 -1.10 0.00 0.00 0.00 174.94 174.05 1i7u s GLN 2 N -1.62 0.11 -0.05 2.79 -0.21 -1.26 -4.42 119.66 114.99 1i7u s GLN 2 Ca 0.55 0.53 0.04 0.00 0.02 0.00 0.00 55.36 56.51 1i7u s GLN 2 Cb -0.46 -0.17 -0.00 0.00 1.00 0.00 0.00 33.01 33.38 1i7u s GLN 2 CO 0.58 -0.23 -0.17 1.03 -2.12 0.00 0.00 175.29 174.38 1i7u s ARG 3 N 1.77 1.86 0.26 2.91 0.52 0.10 -4.93 118.95 121.45 1i7u s ARG 3 Ca -0.03 -0.61 -0.30 0.00 -0.52 0.00 0.00 55.73 54.27 1i7u s ARG 3 Cb -0.12 -1.59 -0.09 0.00 0.52 0.00 0.00 34.95 33.67 1i7u s ARG 3 CO -0.07 0.22 1.05 0.99 0.02 0.00 0.00 175.30 177.51 1i7u s THR 4 N 0.12 3.67 0.29 0.02 2.01 -1.26 -2.01 115.64 118.48 1i7u s THR 4 Ca -0.06 1.67 -0.29 0.00 0.31 0.00 0.00 61.69 63.33 1i7u s THR 4 Cb -0.12 -4.06 -0.09 0.00 0.01 0.00 0.00 72.50 68.23 1i7u s THR 4 CO 0.03 0.39 1.06 -2.16 -0.69 0.00 0.00 174.62 173.25 1i7u s PRO 5 N -1.32 4.63 0.24 4.92 0.04 -1.26 -4.28 135.00 137.97 1i7u s PRO 5 Ca 0.44 1.70 -0.16 0.00 0.04 0.00 0.00 61.00 63.02 1i7u s PRO 5 Cb -0.30 -3.12 -0.08 0.00 0.04 0.00 0.00 34.50 31.03 1i7u s PRO 5 CO 0.38 0.23 0.66 0.15 0.04 0.00 0.00 177.00 178.47 1i7u s LYS 6 N -1.53 4.05 -0.05 4.56 1.02 0.71 -4.88 119.74 123.62 1i7u s LYS 6 Ca 0.45 0.64 0.02 0.00 0.02 0.00 0.00 55.97 57.10 1i7u s LYS 6 Cb -0.29 -2.72 0.02 0.00 -0.52 0.00 0.00 37.83 34.31 1i7u s LYS 6 CO 0.37 0.33 -0.08 0.42 -0.92 0.00 0.00 175.35 175.48 1i7u s ILE 7 N -1.69 0.77 -0.05 2.17 1.01 -1.26 -2.17 121.20 119.98 1i7u s ILE 7 Ca 0.46 -0.27 0.02 0.00 0.00 0.00 0.00 60.65 60.86 1i7u s ILE 7 Cb -0.14 -0.75 0.02 0.00 0.01 0.00 0.00 42.46 41.60 1i7u s ILE 7 CO 0.19 0.28 -0.08 -1.10 0.00 0.00 0.00 174.94 174.23 1i7u s GLN 8 N 0.80 1.24 -0.16 2.79 -0.21 -0.81 -5.00 119.66 118.31 1i7u s GLN 8 Ca -0.13 -0.25 -0.00 0.00 0.02 0.00 0.00 55.36 55.00 1i7u s GLN 8 Cb -0.15 -1.10 -0.00 0.00 1.00 0.00 0.00 33.01 32.76 1i7u s GLN 8 CO 0.02 -0.02 -0.15 0.08 -2.12 0.00 0.00 175.29 173.10 1i7u s VAL 9 N 0.76 2.70 0.26 1.09 1.01 -1.26 -0.95 120.40 124.02 1i7u s VAL 9 Ca -0.13 -0.75 -0.22 0.00 0.00 0.00 0.00 61.98 60.88 1i7u s VAL 9 Cb -0.15 -2.15 0.03 0.00 0.00 0.00 0.00 36.38 34.11 1i7u s VAL 9 CO 0.02 0.51 0.78 -0.72 0.00 0.00 0.00 175.10 175.69 1i7u s TYR 10 N 0.87 -0.16 0.12 5.22 1.13 -0.41 -4.60 117.35 119.53 1i7u s TYR 10 Ca -0.04 -0.28 0.03 0.00 -1.41 0.00 0.00 57.07 55.37 1i7u s TYR 10 Cb -0.15 0.70 -0.04 0.00 -1.10 0.00 0.00 41.96 41.37 1i7u s TYR 10 CO -0.01 -1.16 0.19 -1.54 -2.51 0.00 0.00 175.55 170.52 1i7u s SER 11 N -2.94 5.95 0.14 -0.18 1.04 -1.26 0.38 113.70 116.83 1i7u s SER 11 Ca 0.12 0.07 -0.16 0.00 0.48 0.00 0.00 55.95 56.46 1i7u s SER 11 Cb -0.05 -1.70 -0.00 0.00 0.10 0.00 0.00 66.02 64.37 1i7u s SER 11 CO 0.06 0.10 1.69 -0.09 0.98 0.00 0.00 173.24 175.98 1i7u h ARG 12 N 2.60 0.61 -6.22 4.02 2.43 -1.65 -3.44 114.38 112.72 1i7u h ARG 12 Ca -0.47 -0.11 -0.58 0.00 -0.81 0.00 0.00 59.98 58.01 1i7u h ARG 12 Cb 1.18 -0.10 -0.11 0.00 -0.42 0.00 0.00 29.97 30.52 1i7u h ARG 12 CO 0.68 0.56 -0.69 -1.01 -1.51 0.00 0.00 179.97 178.00 1i7u s HIS 13 N -5.58 2.56 0.30 2.20 3.76 -1.26 -5.05 115.29 112.22 1i7u s HIS 13 Ca -0.13 -0.26 -0.30 0.00 -0.15 0.00 0.00 55.06 54.22 1i7u s HIS 13 Cb 0.10 -1.13 -0.12 0.00 1.11 0.00 0.00 32.58 32.54 1i7u s HIS 13 CO 0.75 0.65 1.40 -2.30 -0.85 0.00 0.00 174.74 174.39 1i7u n PRO 14 N -0.75 2.24 -2.19 8.40 -0.02 -1.26 -4.86 135.00 136.56 1i7u n PRO 14 Ca -0.06 0.79 -0.42 0.00 -2.02 0.00 0.00 63.50 61.79 1i7u n PRO 14 Cb 0.59 -2.45 -0.03 0.00 -0.02 0.00 0.00 33.50 31.60 1i7u n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1i7u s ALA 15 N -0.52 3.58 -0.11 3.55 0.00 -1.26 -5.01 121.76 121.99 1i7u s ALA 15 Ca 0.61 1.00 -0.01 0.00 0.00 0.00 0.00 51.96 53.56 1i7u s ALA 15 Cb -0.58 -3.57 0.03 0.00 0.00 0.00 0.00 23.12 19.00 1i7u s ALA 15 CO 0.55 -0.79 -0.01 -1.21 0.00 0.00 0.00 175.76 174.31 1i7u s GLU 16 N 1.83 0.83 0.23 0.00 2.02 -1.26 -5.12 118.70 117.24 1i7u s GLU 16 Ca 0.65 -0.09 -0.31 0.00 0.02 0.00 0.00 54.97 55.23 1i7u s GLU 16 Cb -0.34 -1.35 -0.14 0.00 0.10 0.00 0.00 34.13 32.39 1i7u s GLU 16 CO 0.29 -0.37 1.28 0.09 0.02 0.00 0.00 175.26 176.57 1i7u n ASN 17 N 5.08 2.13 0.00 -0.19 3.02 -1.26 -1.81 115.26 122.22 1i7u n ASN 17 Ca -0.09 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.61 1i7u n ASN 17 Cb 0.49 -1.35 0.00 0.00 -0.61 0.00 0.00 39.78 38.32 1i7u n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i7u n GLY 18 N 1.93 1.04 3.42 7.41 0.00 0.00 -5.00 105.19 113.99 1i7u n GLY 18 Ca 0.12 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.81 1i7u n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1i7u s LYS 19 N -0.07 3.10 0.50 1.61 1.02 -0.75 -5.00 119.74 120.16 1i7u s LYS 19 Ca 0.00 -0.67 -0.22 0.00 0.02 0.00 0.00 55.97 55.10 1i7u s LYS 19 Cb 0.00 -2.57 -0.08 0.00 -0.52 0.00 0.00 37.83 34.66 1i7u s LYS 19 CO 0.00 0.36 1.07 -1.13 -0.92 0.00 0.00 175.35 174.73 1i7u n SER 20 N 3.09 1.42 -1.02 2.83 3.41 -1.26 -4.20 113.62 117.88 1i7u n SER 20 Ca -0.18 0.95 -0.00 0.00 -0.26 0.00 0.00 58.87 59.38 1i7u n SER 20 Cb 0.53 -1.41 0.00 0.00 -0.26 0.00 0.00 64.21 63.06 1i7u n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 1i7u n ASN 21 N -0.17 -0.02 -3.98 4.04 2.85 0.53 -4.97 115.26 113.54 1i7u n ASN 21 Ca 0.11 -1.01 -0.20 0.00 -0.11 0.00 0.00 54.58 53.36 1i7u n ASN 21 Cb 0.43 0.04 -0.15 0.00 1.24 0.00 0.00 39.78 41.33 1i7u n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1i7u s PHE 22 N -8.38 0.86 -0.22 1.20 0.40 -1.26 -1.50 117.98 109.07 1i7u s PHE 22 Ca 0.00 -0.21 -0.10 0.00 -0.60 0.00 0.00 56.93 56.02 1i7u s PHE 22 Cb -0.00 -0.63 -0.05 0.00 0.51 0.00 0.00 43.02 42.85 1i7u s PHE 22 CO 0.00 -0.10 0.14 -1.17 0.70 0.00 0.00 175.22 174.79 1i7u s LEU 23 N 0.28 4.12 0.14 -0.37 2.96 -0.06 -1.49 118.68 124.25 1i7u s LEU 23 Ca -0.04 0.14 0.09 0.00 -0.22 0.00 0.00 54.13 54.11 1i7u s LEU 23 Cb -0.09 -2.09 -0.04 0.00 0.50 0.00 0.00 46.19 44.47 1i7u s LEU 23 CO 0.00 0.11 -0.18 0.20 -1.32 0.00 0.00 176.35 175.16 1i7u s ASN 24 N 0.81 3.85 -0.16 3.68 0.01 0.16 -2.13 114.94 121.17 1i7u s ASN 24 Ca 0.07 -0.62 -0.04 0.00 -0.71 0.00 0.00 52.86 51.57 1i7u s ASN 24 Cb -0.13 -0.51 0.05 0.00 0.41 0.00 0.00 41.25 41.07 1i7u s ASN 24 CO 0.02 0.16 0.06 0.00 -1.51 0.00 0.00 177.10 175.83 1i7u s TYR 26 N 2.02 3.17 -0.11 0.00 5.04 -0.12 -1.42 117.35 125.93 1i7u s TYR 26 Ca 0.01 -0.13 0.01 0.00 -2.44 0.00 0.00 57.07 54.53 1i7u s TYR 26 Cb -0.16 -2.23 -0.01 0.00 0.35 0.00 0.00 41.96 39.91 1i7u s TYR 26 CO -0.08 -0.15 -0.15 0.14 -1.34 0.00 0.00 175.55 173.97 1i7u s VAL 27 N 1.28 2.86 0.20 3.14 -7.23 -0.67 -1.91 120.40 118.07 1i7u s VAL 27 Ca 0.06 -0.74 -0.10 0.00 -1.81 0.00 0.00 61.98 59.38 1i7u s VAL 27 Cb -0.15 -2.17 -0.01 0.00 0.56 0.00 0.00 36.38 34.62 1i7u s VAL 27 CO 0.05 0.54 0.36 -0.94 -0.31 0.00 0.00 175.10 174.80 1i7u s SER 28 N 0.19 -0.02 -0.77 4.85 1.04 -0.92 -1.13 113.70 116.93 1i7u s SER 28 Ca -0.09 -0.92 0.00 0.00 0.48 0.00 0.00 55.95 55.42 1i7u s SER 28 Cb -0.15 0.50 0.00 0.00 0.10 0.00 0.00 66.02 66.47 1i7u s SER 28 CO 0.05 -1.00 0.00 0.61 0.98 0.00 0.00 173.24 173.89 1i7u n GLY 29 N -0.30 0.91 3.92 7.32 0.00 -0.59 -0.21 105.19 116.24 1i7u n GLY 29 Ca -0.04 -0.43 -0.21 0.00 0.00 0.00 0.00 46.02 45.34 1i7u n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1i7u s PHE 30 N -2.15 3.14 -0.28 1.61 -0.71 -1.21 -4.36 117.98 114.02 1i7u s PHE 30 Ca 0.00 -0.17 -0.20 0.00 -1.04 0.00 0.00 56.93 55.52 1i7u s PHE 30 Cb 0.00 -1.73 0.12 0.00 -1.21 0.00 0.00 43.02 40.20 1i7u s PHE 30 CO 0.00 0.25 0.94 -1.58 -1.34 0.00 0.00 175.22 173.49 1i7u s HIS 31 N -2.16 -0.61 1.22 3.49 2.46 -0.85 -1.43 115.29 117.41 1i7u s HIS 31 Ca 0.39 1.33 -0.20 0.00 0.47 0.00 0.00 55.06 57.04 1i7u s HIS 31 Cb -0.08 0.39 0.30 0.00 -0.13 0.00 0.00 32.58 33.06 1i7u s HIS 31 CO 0.28 -0.30 1.03 -0.35 -2.47 0.00 0.00 174.74 172.93 1i7u n PRO 32 N 3.17 -3.30 0.22 2.88 -0.04 -1.26 -0.72 135.00 135.94 1i7u n PRO 32 Ca -0.16 -1.65 0.14 0.00 -0.04 0.00 0.00 63.50 61.79 1i7u n PRO 32 Cb 0.57 -1.61 0.46 0.00 -0.04 0.00 0.00 33.50 32.88 1i7u n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1i7u h SER 33 N -2.79 0.00 -2.17 3.54 4.64 -2.00 -3.45 113.55 111.33 1i7u h SER 33 Ca -0.39 0.00 -0.58 0.00 -0.47 0.00 0.00 61.79 60.35 1i7u h SER 33 Cb 1.22 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.33 1i7u h SER 33 CO 0.26 0.00 1.16 -0.67 -0.87 0.00 0.00 176.83 176.71 1i7u n ASP 34 N -2.86 3.77 -3.54 4.97 2.03 -1.26 -4.95 116.55 114.70 1i7u n ASP 34 Ca 0.02 0.94 -0.17 0.00 0.52 0.00 0.00 54.79 56.10 1i7u n ASP 34 Cb 0.38 -1.44 -0.06 0.00 -0.72 0.00 0.00 41.12 39.28 1i7u n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.92 0.00 0.00 177.20 174.77 1i7u s ILE 35 N 4.27 0.00 -0.15 5.18 2.07 -1.26 -4.68 121.20 126.62 1i7u s ILE 35 Ca 0.91 -0.01 0.01 0.00 -1.41 0.00 0.00 60.65 60.15 1i7u s ILE 35 Cb -0.58 -0.99 0.00 0.00 0.13 0.00 0.00 42.46 41.02 1i7u s ILE 35 CO 0.48 -0.00 -0.16 -1.61 -1.91 0.00 0.00 174.94 171.73 1i7u s GLU 36 N -0.99 3.18 -0.07 3.50 2.02 -0.77 -5.01 118.70 120.56 1i7u s GLU 36 Ca -0.10 -0.77 0.01 0.00 0.02 0.00 0.00 54.97 54.13 1i7u s GLU 36 Cb -0.01 -2.59 0.02 0.00 0.10 0.00 0.00 34.13 31.65 1i7u s GLU 36 CO 0.09 0.01 -0.06 0.08 0.02 0.00 0.00 175.26 175.39 1i7u s VAL 37 N 0.82 0.79 0.07 2.63 1.01 -1.26 -1.74 120.40 122.71 1i7u s VAL 37 Ca -0.06 -0.21 0.06 0.00 0.00 0.00 0.00 61.98 61.77 1i7u s VAL 37 Cb -0.15 -0.80 -0.03 0.00 0.00 0.00 0.00 36.38 35.40 1i7u s VAL 37 CO -0.00 0.30 -0.17 -1.81 0.00 0.00 0.00 175.10 173.41 1i7u s ASP 38 N 1.23 2.09 -0.10 3.32 1.01 -0.40 -4.99 116.67 118.83 1i7u s ASP 38 Ca -0.05 -0.58 -0.02 0.00 0.71 0.00 0.00 52.55 52.60 1i7u s ASP 38 Cb -0.14 -0.12 -0.03 0.00 1.01 0.00 0.00 42.92 43.64 1i7u s ASP 38 CO -0.02 0.03 -0.01 -0.76 0.21 0.00 0.00 175.17 174.63 1i7u s LEU 39 N -1.55 3.49 0.01 1.23 1.43 -1.26 -0.74 118.68 121.29 1i7u s LEU 39 Ca 0.03 0.07 0.08 0.00 -1.03 0.00 0.00 54.13 53.29 1i7u s LEU 39 Cb -0.09 -1.81 -0.02 0.00 0.03 0.00 0.00 46.19 44.30 1i7u s LEU 39 CO 0.03 0.32 -0.26 -0.76 0.23 0.00 0.00 176.35 175.91 1i7u s LEU 40 N -0.56 2.10 -0.26 1.79 1.43 0.82 -1.32 118.68 122.68 1i7u s LEU 40 Ca 0.09 -0.52 0.01 0.00 -1.03 0.00 0.00 54.13 52.68 1i7u s LEU 40 Cb -0.12 -1.31 0.05 0.00 0.03 0.00 0.00 46.19 44.84 1i7u s LEU 40 CO 0.02 0.29 -0.09 -0.75 0.23 0.00 0.00 176.35 176.05 1i7u s LYS 41 N -0.87 2.48 -1.49 1.70 2.20 -0.10 -1.78 119.74 121.88 1i7u s LYS 41 Ca 0.11 -1.20 -0.12 0.00 -0.36 0.00 0.00 55.97 54.39 1i7u s LYS 41 Cb -0.10 -2.93 0.09 0.00 -1.51 0.00 0.00 37.83 33.38 1i7u s LYS 41 CO 0.00 -0.50 0.78 0.09 -0.36 0.00 0.00 175.35 175.36 1i7u n ASN 42 N 4.54 -4.43 0.00 1.43 3.02 0.50 -1.83 115.26 118.48 1i7u n ASN 42 Ca -0.15 -0.65 0.00 0.00 -0.03 0.00 0.00 54.58 53.75 1i7u n ASN 42 Cb 0.44 -3.58 0.00 0.00 -0.61 0.00 0.00 39.78 36.03 1i7u n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i7u n GLY 43 N -1.48 2.67 3.88 7.41 0.00 -1.26 -5.05 105.19 111.36 1i7u n GLY 43 Ca 0.02 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.74 1i7u n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1i7u s GLU 44 N -0.64 3.27 0.08 1.61 2.02 -0.76 -5.01 118.70 119.27 1i7u s GLU 44 Ca 0.00 -0.55 -0.31 0.00 0.02 0.00 0.00 54.97 54.13 1i7u s GLU 44 Cb 0.00 -2.93 -0.07 0.00 0.10 0.00 0.00 34.13 31.23 1i7u s GLU 44 CO 0.00 0.58 1.30 0.50 0.02 0.00 0.00 175.26 177.66 1i7u s ARG 45 N -2.61 4.36 0.01 1.61 3.52 -1.26 -0.92 118.95 123.66 1i7u s ARG 45 Ca 0.33 1.92 -0.29 0.00 -0.13 0.00 0.00 55.73 57.57 1i7u s ARG 45 Cb -0.12 -3.33 -0.04 0.00 -1.56 0.00 0.00 34.95 29.90 1i7u s ARG 45 CO 0.26 -0.37 0.93 0.42 -0.81 0.00 0.00 175.30 175.73 1i7u s ILE 46 N 1.24 4.82 -0.02 4.11 1.01 -0.44 -4.91 121.20 127.02 1i7u s ILE 46 Ca 0.62 1.96 0.12 0.00 0.00 0.00 0.00 60.65 63.34 1i7u s ILE 46 Cb -0.33 -4.27 -0.18 0.00 0.01 0.00 0.00 42.46 37.69 1i7u s ILE 46 CO 0.29 0.21 0.94 1.05 0.00 0.00 0.00 174.94 177.43 1i7u h GLU 47 N 6.53 0.00 -3.33 2.79 4.11 -1.94 -3.40 114.58 119.33 1i7u h GLU 47 Ca -0.41 0.00 -0.75 0.00 0.07 0.00 0.00 59.36 58.26 1i7u h GLU 47 Cb 1.21 0.00 -0.14 0.00 0.50 0.00 0.00 28.75 30.32 1i7u h GLU 47 CO 0.74 0.60 2.15 1.17 0.07 0.00 0.00 179.01 183.75 1i7u n LYS 48 N -3.12 3.79 -4.83 1.06 0.00 -1.26 -4.93 118.16 108.86 1i7u n LYS 48 Ca -0.09 -3.48 -0.33 0.00 0.00 0.00 0.00 58.31 54.41 1i7u n LYS 48 Cb 0.96 -2.87 -0.15 0.00 0.00 0.00 0.00 35.03 32.96 1i7u n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1i7u s VAL 49 N 0.16 2.66 0.40 3.15 1.01 -1.26 -4.62 120.40 121.90 1i7u s VAL 49 Ca 0.43 -0.79 0.08 0.00 0.00 0.00 0.00 61.98 61.69 1i7u s VAL 49 Cb 0.12 -2.09 -0.04 0.00 0.00 0.00 0.00 36.38 34.36 1i7u s VAL 49 CO -0.02 0.53 0.23 -1.61 0.00 0.00 0.00 175.10 174.24 1i7u s GLU 50 N 0.47 2.34 0.06 2.72 2.02 -0.49 -4.93 118.70 120.89 1i7u s GLU 50 Ca -0.12 -1.70 -0.10 0.00 0.02 0.00 0.00 54.97 53.07 1i7u s GLU 50 Cb -0.16 -2.13 0.01 0.00 0.10 0.00 0.00 34.13 31.94 1i7u s GLU 50 CO 0.05 -0.09 0.23 -3.38 0.02 0.00 0.00 175.26 172.08 1i7u s HIS 51 N -2.53 0.04 0.91 1.61 -3.43 -1.26 -0.66 115.29 109.96 1i7u s HIS 51 Ca 0.42 -0.31 -0.12 0.00 -0.80 0.00 0.00 55.06 54.25 1i7u s HIS 51 Cb 0.01 0.00 0.14 0.00 -1.43 0.00 0.00 32.58 31.30 1i7u s HIS 51 CO 0.24 -0.49 1.10 -1.54 -2.00 0.00 0.00 174.74 172.04 1i7u s SER 52 N -2.36 3.38 0.18 7.38 1.04 -0.02 -4.98 113.70 118.33 1i7u s SER 52 Ca -0.01 1.35 -0.30 0.00 0.48 0.00 0.00 55.95 57.47 1i7u s SER 52 Cb 0.01 -2.03 -0.07 0.00 0.10 0.00 0.00 66.02 64.03 1i7u s SER 52 CO -0.06 -2.68 1.06 -1.81 0.98 0.00 0.00 173.24 170.73 1i7u s ASP 53 N -3.53 7.35 0.03 7.02 1.01 -1.26 -4.75 116.67 122.53 1i7u s ASP 53 Ca 0.64 2.03 -0.36 0.00 0.71 0.00 0.00 52.55 55.56 1i7u s ASP 53 Cb -0.17 -2.60 -0.15 0.00 1.01 0.00 0.00 42.92 41.00 1i7u s ASP 53 CO 0.56 -0.15 1.56 -0.11 0.21 0.00 0.00 175.17 177.25 1i7u n LEU 54 N 2.30 2.48 -4.20 1.23 -0.00 -1.26 -4.96 117.00 112.60 1i7u n LEU 54 Ca 0.02 1.08 -0.16 0.00 -0.00 0.00 0.00 56.01 56.95 1i7u n LEU 54 Cb 0.47 -1.28 -0.07 0.00 -0.00 0.00 0.00 43.42 42.53 1i7u n LEU 54 CO 0.53 -0.56 -0.06 -0.55 -0.00 0.00 0.00 177.39 176.75 1i7u s SER 55 N 1.62 1.02 0.12 1.96 0.15 -1.23 -5.06 113.70 112.27 1i7u s SER 55 Ca 0.86 -1.55 -0.10 0.00 0.70 0.00 0.00 55.95 55.86 1i7u s SER 55 Cb -0.85 0.54 0.00 0.00 -1.71 0.00 0.00 66.02 64.01 1i7u s SER 55 CO 0.48 -1.08 0.25 0.72 1.20 0.00 0.00 173.24 174.81 1i7u s PHE 56 N -3.55 0.18 0.74 3.44 -0.12 -1.26 -1.89 117.98 115.52 1i7u s PHE 56 Ca 0.37 -0.58 -0.04 0.00 -0.05 0.00 0.00 56.93 56.63 1i7u s PHE 56 Cb 0.03 -0.01 0.12 0.00 -0.63 0.00 0.00 43.02 42.52 1i7u s PHE 56 CO 0.21 -0.62 1.03 -1.12 -0.05 0.00 0.00 175.22 174.67 1i7u s SER 57 N -2.89 4.33 0.47 1.98 0.01 0.36 -4.92 113.70 113.05 1i7u s SER 57 Ca 0.08 -0.05 0.18 0.00 1.31 0.00 0.00 55.95 57.47 1i7u s SER 57 Cb 0.04 -0.38 1.17 0.00 0.21 0.00 0.00 66.02 67.06 1i7u s SER 57 CO -0.08 -1.88 2.00 0.50 0.41 0.00 0.00 173.24 174.19 1i7u h LYS 58 N -0.67 0.23 -0.39 12.44 3.64 -2.03 0.16 116.57 129.94 1i7u h LYS 58 Ca -0.40 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 58.97 1i7u h LYS 58 Cb 1.27 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 33.04 1i7u h LYS 58 CO 0.45 0.15 0.00 -0.40 -2.27 0.00 0.00 179.45 177.38 1i7u n ASP 59 N -4.45 1.49 0.00 4.20 5.75 -1.26 -4.89 116.55 117.38 1i7u n ASP 59 Ca 0.08 -2.07 0.00 0.00 -0.01 0.00 0.00 54.79 52.79 1i7u n ASP 59 Cb 0.42 -0.25 0.00 0.00 -1.03 0.00 0.00 41.12 40.25 1i7u n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1i7u n TRP 60 N 0.15 0.00 -2.48 2.11 7.02 0.55 -5.02 117.44 119.77 1i7u n TRP 60 Ca 0.07 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.18 1i7u n TRP 60 Cb 0.27 -0.17 -0.04 0.00 -2.42 0.00 0.00 31.31 28.95 1i7u n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1i7u s SER 61 N -3.17 6.88 0.51 -0.99 1.04 -1.26 -4.66 113.70 112.06 1i7u s SER 61 Ca 0.00 2.16 -0.10 0.00 0.48 0.00 0.00 55.95 58.49 1i7u s SER 61 Cb 0.00 -2.60 -0.05 0.00 0.10 0.00 0.00 66.02 63.47 1i7u s SER 61 CO 0.00 -0.41 0.89 -0.36 0.98 0.00 0.00 173.24 174.34 1i7u s PHE 62 N -1.46 3.54 -0.06 5.02 0.08 -0.51 -0.49 117.98 124.10 1i7u s PHE 62 Ca 0.53 1.12 -0.13 0.00 0.12 0.00 0.00 56.93 58.58 1i7u s PHE 62 Cb -0.26 -2.54 0.03 0.00 -0.57 0.00 0.00 43.02 39.67 1i7u s PHE 62 CO 0.33 -0.37 0.31 1.52 -0.10 0.00 0.00 175.22 176.91 1i7u s TYR 63 N -2.76 -0.24 -0.02 0.36 -0.85 -0.79 -1.54 117.35 111.51 1i7u s TYR 63 Ca 0.53 0.50 -0.11 0.00 -0.52 0.00 0.00 57.07 57.47 1i7u s TYR 63 Cb -0.10 0.10 0.01 0.00 0.38 0.00 0.00 41.96 42.35 1i7u s TYR 63 CO 0.42 -0.29 0.23 -0.51 -1.52 0.00 0.00 175.55 173.88 1i7u s LEU 64 N -0.68 1.17 -0.17 -3.49 1.43 -0.29 -3.57 118.68 113.07 1i7u s LEU 64 Ca -0.08 0.02 0.00 0.00 -1.03 0.00 0.00 54.13 53.05 1i7u s LEU 64 Cb -0.04 0.97 0.01 0.00 0.03 0.00 0.00 46.19 47.16 1i7u s LEU 64 CO 0.02 -0.37 -0.17 -0.22 0.23 0.00 0.00 176.35 175.85 1i7u s LEU 65 N -1.15 2.33 -0.09 1.79 2.96 -1.26 -1.67 118.68 121.58 1i7u s LEU 65 Ca -0.12 -0.56 -0.03 0.00 -0.22 0.00 0.00 54.13 53.19 1i7u s LEU 65 Cb -0.06 -1.53 -0.04 0.00 0.50 0.00 0.00 46.19 45.06 1i7u s LEU 65 CO 0.03 0.03 0.04 -0.31 -1.32 0.00 0.00 176.35 174.82 1i7u s TYR 66 N 1.14 3.28 0.11 5.38 1.51 -0.51 -0.84 117.35 127.43 1i7u s TYR 66 Ca 0.01 0.29 -0.19 0.00 -1.01 0.00 0.00 57.07 56.17 1i7u s TYR 66 Cb -0.14 -1.83 0.05 0.00 -0.11 0.00 0.00 41.96 39.93 1i7u s TYR 66 CO -0.07 0.55 0.47 1.52 -1.11 0.00 0.00 175.55 176.91 1i7u s TYR 67 N -0.93 -0.33 -0.02 2.71 1.13 0.16 -1.30 117.35 118.78 1i7u s TYR 67 Ca 0.14 0.14 -0.25 0.00 -1.41 0.00 0.00 57.07 55.68 1i7u s TYR 67 Cb -0.12 0.34 0.05 0.00 -1.10 0.00 0.00 41.96 41.14 1i7u s TYR 67 CO 0.03 -0.71 0.55 -0.08 -2.51 0.00 0.00 175.55 172.83 1i7u s THR 68 N -3.41 0.02 0.33 -3.49 -1.32 -0.90 -1.40 115.64 105.47 1i7u s THR 68 Ca 0.00 -0.17 -0.28 0.00 -1.21 0.00 0.00 61.69 60.03 1i7u s THR 68 Cb 0.00 -0.90 -0.09 0.00 -1.51 0.00 0.00 72.50 70.00 1i7u s THR 68 CO -0.09 -0.09 1.13 -1.61 -2.21 0.00 0.00 174.62 171.74 1i7u s GLU 69 N -1.51 4.42 0.10 7.08 2.02 -1.26 -0.88 118.70 128.66 1i7u s GLU 69 Ca -0.10 1.81 -0.25 0.00 0.02 0.00 0.00 54.97 56.44 1i7u s GLU 69 Cb -0.01 -2.97 0.07 0.00 0.10 0.00 0.00 34.13 31.32 1i7u s GLU 69 CO 0.06 0.01 0.64 -0.59 0.02 0.00 0.00 175.26 175.40 1i7u s PHE 70 N -1.29 -0.56 -0.29 1.61 -0.71 -0.56 -4.84 117.98 111.33 1i7u s PHE 70 Ca 0.50 0.52 0.03 0.00 -1.04 0.00 0.00 56.93 56.93 1i7u s PHE 70 Cb -0.31 0.52 0.08 0.00 -1.21 0.00 0.00 43.02 42.10 1i7u s PHE 70 CO 0.40 -0.77 -0.01 0.99 -1.34 0.00 0.00 175.22 174.48 1i7u s THR 71 N -3.08 1.94 0.52 -4.49 2.01 -1.26 -0.34 115.64 110.93 1i7u s THR 71 Ca -0.02 -1.81 -0.22 0.00 0.31 0.00 0.00 61.69 59.95 1i7u s THR 71 Cb -0.01 -2.28 -0.06 0.00 0.01 0.00 0.00 72.50 70.17 1i7u s THR 71 CO -0.07 -0.34 1.32 -2.16 -0.69 0.00 0.00 174.62 172.68 1i7u s PRO 72 N 1.14 3.34 0.28 4.92 0.04 -1.26 -4.75 135.00 138.70 1i7u s PRO 72 Ca 0.02 2.15 0.07 0.00 0.04 0.00 0.00 61.00 63.27 1i7u s PRO 72 Cb -0.19 -2.34 -0.06 0.00 0.04 0.00 0.00 34.50 31.96 1i7u s PRO 72 CO -0.09 -1.00 -0.06 0.99 0.04 0.00 0.00 177.00 176.88 1i7u s THR 73 N -1.34 1.65 0.34 1.26 2.01 -1.26 -0.82 115.64 117.47 1i7u s THR 73 Ca 0.69 -2.13 0.09 0.00 0.31 0.00 0.00 61.69 60.64 1i7u s THR 73 Cb -0.38 -2.44 0.09 0.00 0.01 0.00 0.00 72.50 69.78 1i7u s THR 73 CO 0.46 -0.31 1.80 -0.08 -0.69 0.00 0.00 174.62 175.80 1i7u h GLU 74 N 2.29 0.20 0.00 4.92 4.81 -1.97 -3.32 114.58 121.50 1i7u h GLU 74 Ca -0.40 -0.07 -0.35 0.00 -0.13 0.00 0.00 59.36 58.41 1i7u h GLU 74 Cb 1.23 -0.01 -0.06 0.00 0.63 0.00 0.00 28.75 30.54 1i7u h GLU 74 CO 0.67 0.49 -2.20 0.36 -0.73 0.00 0.00 179.01 177.60 1i7u n LYS 75 N -4.13 0.67 -1.98 1.92 2.85 -1.26 -4.96 118.16 111.28 1i7u n LYS 75 Ca -0.01 0.08 -0.41 0.00 -1.05 0.00 0.00 58.31 56.91 1i7u n LYS 75 Cb 0.39 -1.60 -0.02 0.00 -0.65 0.00 0.00 35.03 33.15 1i7u n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1i7u s ASP 76 N -5.66 6.61 -0.01 -5.58 1.01 -1.25 -5.02 116.67 106.78 1i7u s ASP 76 Ca -0.09 2.73 0.05 0.00 0.71 0.00 0.00 52.55 55.96 1i7u s ASP 76 Cb 0.07 -2.63 -0.03 0.00 1.01 0.00 0.00 42.92 41.34 1i7u s ASP 76 CO 0.83 -0.73 -0.17 -1.83 0.21 0.00 0.00 175.17 173.49 1i7u s GLU 77 N -0.59 2.29 0.27 8.23 -1.05 -1.26 -4.74 118.70 121.85 1i7u s GLU 77 Ca 0.59 -0.84 0.09 0.00 -0.15 0.00 0.00 54.97 54.66 1i7u s GLU 77 Cb -0.43 -2.27 -0.05 0.00 -0.44 0.00 0.00 34.13 30.94 1i7u s GLU 77 CO 0.46 0.58 -0.13 0.71 0.95 0.00 0.00 175.26 177.83 1i7u s TYR 78 N -0.81 2.05 0.18 4.83 1.51 -1.26 -0.37 117.35 123.48 1i7u s TYR 78 Ca 0.13 -0.52 -0.24 0.00 -1.01 0.00 0.00 57.07 55.43 1i7u s TYR 78 Cb -0.11 -1.03 0.05 0.00 -0.11 0.00 0.00 41.96 40.77 1i7u s TYR 78 CO 0.03 0.48 0.83 0.00 -1.11 0.00 0.00 175.55 175.78 1i7u s ALA 79 N -2.79 -1.51 -0.05 3.71 0.00 -0.73 -0.86 121.76 119.52 1i7u s ALA 79 Ca 0.28 0.09 0.05 0.00 0.00 0.00 0.00 51.96 52.39 1i7u s ALA 79 Cb -0.00 0.72 -0.01 0.00 0.00 0.00 0.00 23.12 23.83 1i7u s ALA 79 CO 0.12 -0.98 -0.22 0.00 0.00 0.00 0.00 175.76 174.68 1i7u s ARG 81 N -0.08 3.17 -0.01 0.00 3.52 0.08 -1.46 118.95 124.17 1i7u s ARG 81 Ca -0.04 -0.77 0.06 0.00 -0.13 0.00 0.00 55.73 54.85 1i7u s ARG 81 Cb -0.13 -2.59 -0.02 0.00 -1.56 0.00 0.00 34.95 30.65 1i7u s ARG 81 CO 0.03 -0.01 -0.20 0.08 -0.81 0.00 0.00 175.30 174.39 1i7u s VAL 82 N 0.86 1.59 0.01 7.11 1.01 -0.07 -1.27 120.40 129.64 1i7u s VAL 82 Ca -0.05 -0.87 0.03 0.00 0.00 0.00 0.00 61.98 61.09 1i7u s VAL 82 Cb -0.15 -1.32 -0.01 0.00 0.00 0.00 0.00 36.38 34.89 1i7u s VAL 82 CO -0.01 0.44 -0.10 0.21 0.00 0.00 0.00 175.10 175.64 1i7u s ASN 83 N -0.50 1.18 0.17 3.32 2.47 -0.71 -0.60 114.94 120.27 1i7u s ASN 83 Ca 0.08 -0.27 -0.22 0.00 0.42 0.00 0.00 52.86 52.87 1i7u s ASN 83 Cb -0.08 -0.10 0.06 0.00 -1.45 0.00 0.00 41.25 39.68 1i7u s ASN 83 CO -0.01 0.06 0.59 -2.28 -3.72 0.00 0.00 177.10 171.75 1i7u s HIS 84 N -0.48 -0.48 0.61 0.43 5.65 -1.26 -1.85 115.29 117.91 1i7u s HIS 84 Ca 0.02 0.24 0.31 0.00 0.25 0.00 0.00 55.06 55.88 1i7u s HIS 84 Cb -0.05 0.54 1.77 0.00 -1.18 0.00 0.00 32.58 33.66 1i7u s HIS 84 CO 0.00 -0.86 2.12 -0.39 -0.65 0.00 0.00 174.74 174.96 1i7u h VAL 85 N 2.03 0.35 -0.00 0.89 -1.51 -1.95 -0.70 116.25 115.37 1i7u h VAL 85 Ca -0.33 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.14 1i7u h VAL 85 Cb 1.30 0.85 0.00 0.00 -2.13 0.00 0.00 31.29 31.31 1i7u h VAL 85 CO 0.38 0.00 -0.03 0.35 -1.23 0.00 0.00 177.57 177.04 1i7u n THR 86 N -3.60 0.00 -4.01 7.19 -2.24 -1.26 -4.75 114.28 105.61 1i7u n THR 86 Ca 0.00 -0.01 -0.35 0.00 -2.27 0.00 0.00 64.05 61.43 1i7u n THR 86 Cb 0.28 -0.43 -0.13 0.00 -2.10 0.00 0.00 70.33 67.95 1i7u n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1i7u s LEU 87 N -2.67 3.12 0.48 3.22 1.43 -0.27 -4.97 118.68 119.03 1i7u s LEU 87 Ca 0.25 -0.28 0.30 0.00 -1.03 0.00 0.00 54.13 53.37 1i7u s LEU 87 Cb 0.20 -1.80 1.10 0.00 0.03 0.00 0.00 46.19 45.72 1i7u s LEU 87 CO 0.49 0.03 1.87 0.77 0.23 0.00 0.00 176.35 179.73 1i7u h SER 88 N 7.77 0.00 -4.85 2.29 4.64 -1.85 -3.43 113.55 118.12 1i7u h SER 88 Ca -0.38 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 60.81 1i7u h SER 88 Cb 1.17 0.00 -0.21 0.00 -0.31 0.00 0.00 62.40 63.05 1i7u h SER 88 CO 0.60 0.00 -0.37 -1.58 -0.87 0.00 0.00 176.83 174.61 1i7u s GLN 89 N -3.51 0.56 0.31 4.77 0.74 -1.26 -5.13 119.66 116.14 1i7u s GLN 89 Ca 0.03 -0.20 -0.29 0.00 0.05 0.00 0.00 55.36 54.95 1i7u s GLN 89 Cb 0.08 0.25 -0.13 0.00 1.10 0.00 0.00 33.01 34.31 1i7u s GLN 89 CO 0.55 -0.14 1.31 -2.30 -0.55 0.00 0.00 175.29 174.16 1i7u n PRO 90 N 1.53 2.07 -3.65 1.67 -0.02 -1.26 -4.94 135.00 130.39 1i7u n PRO 90 Ca -0.21 0.73 -0.36 0.00 -2.02 0.00 0.00 63.50 61.63 1i7u n PRO 90 Cb 0.56 -2.32 -0.09 0.00 -0.02 0.00 0.00 33.50 31.63 1i7u n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1i7u s LYS 91 N -1.46 4.09 -0.15 -0.52 2.20 0.23 -4.91 119.74 119.21 1i7u s LYS 91 Ca 0.59 -0.24 -0.01 0.00 -0.36 0.00 0.00 55.97 55.94 1i7u s LYS 91 Cb -0.60 -3.53 -0.02 0.00 -1.51 0.00 0.00 37.83 32.18 1i7u s LYS 91 CO 0.59 0.08 -0.10 0.42 -0.36 0.00 0.00 175.35 175.97 1i7u s ILE 92 N 1.01 3.26 -0.14 5.43 1.01 -1.26 -0.89 121.20 129.63 1i7u s ILE 92 Ca 0.08 -0.58 0.01 0.00 0.00 0.00 0.00 60.65 60.17 1i7u s ILE 92 Cb -0.13 -2.40 0.02 0.00 0.01 0.00 0.00 42.46 39.95 1i7u s ILE 92 CO 0.04 0.50 -0.17 0.54 0.00 0.00 0.00 174.94 175.85 1i7u s VAL 93 N 0.56 1.72 0.31 2.92 0.11 -0.54 -4.98 120.40 120.51 1i7u s VAL 93 Ca -0.06 -0.76 -0.24 0.00 -2.93 0.00 0.00 61.98 57.99 1i7u s VAL 93 Cb -0.15 -1.57 -0.10 0.00 -1.53 0.00 0.00 36.38 33.03 1i7u s VAL 93 CO 0.03 0.48 0.90 -0.54 -3.33 0.00 0.00 175.10 172.65 1i7u s LYS 94 N 1.13 4.48 0.01 1.54 1.02 -1.26 -1.15 119.74 125.52 1i7u s LYS 94 Ca -0.02 1.21 -0.30 0.00 0.02 0.00 0.00 55.97 56.88 1i7u s LYS 94 Cb -0.14 -2.76 -0.04 0.00 -0.52 0.00 0.00 37.83 34.36 1i7u s LYS 94 CO -0.06 0.28 1.14 -0.46 -0.92 0.00 0.00 175.35 175.33 1i7u s TRP 95 N -1.65 3.42 -0.24 3.18 -0.00 -0.04 -4.91 118.94 118.70 1i7u s TRP 95 Ca 0.50 1.37 0.02 0.00 -0.00 0.00 0.00 56.10 57.99 1i7u s TRP 95 Cb -0.17 -3.35 0.05 0.00 -0.00 0.00 0.00 33.47 30.00 1i7u s TRP 95 CO 0.22 -0.97 -0.10 0.34 -0.00 0.00 0.00 176.95 176.43 1i7u s ASP 96 N 1.17 4.09 0.00 5.86 -1.08 -1.26 -4.75 116.67 120.69 1i7u s ASP 96 Ca 0.56 -1.23 0.00 0.00 -0.52 0.00 0.00 52.55 51.36 1i7u s ASP 96 Cb -0.26 -1.43 0.00 0.00 -1.46 0.00 0.00 42.92 39.77 1i7u s ASP 96 CO 0.26 -0.18 0.62 -2.11 0.52 0.00 0.00 175.17 174.28 1i7u n ARG 97 N 4.53 0.00 -0.38 4.34 1.85 -1.26 -0.30 116.66 125.43 1i7u n ARG 97 Ca -0.14 0.17 0.09 0.00 -1.00 0.00 0.00 57.85 56.96 1i7u n ARG 97 Cb 0.44 -1.53 0.27 0.00 -1.05 0.00 0.00 32.46 30.58 1i7u n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1i7u n ASP 98 N -1.12 3.83 0.00 2.89 8.00 -1.26 -4.79 116.55 124.10 1i7u n ASP 98 Ca 0.00 -2.25 0.00 0.00 0.71 0.00 0.00 54.79 53.25 1i7u n ASP 98 Cb 0.03 -0.43 0.00 0.00 -0.02 0.00 0.00 41.12 40.70 1i7u n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04