#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i7u n ILE 1 N 0.00 1.58 -3.63 1.12 5.41 -1.26 -5.01 119.36 117.56 1i7u n ILE 1 Ca 0.00 -0.39 -0.18 0.00 1.00 0.00 0.00 62.75 63.18 1i7u n ILE 1 Cb 0.00 -2.00 -0.15 0.00 -0.71 0.00 0.00 39.64 36.78 1i7u n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 1i7u s GLN 2 N -1.42 0.06 -0.06 0.38 -0.21 -1.26 -4.42 119.66 112.73 1i7u s GLN 2 Ca 0.58 0.46 0.06 0.00 0.02 0.00 0.00 55.36 56.47 1i7u s GLN 2 Cb -0.48 -0.54 -0.01 0.00 1.00 0.00 0.00 33.01 32.98 1i7u s GLN 2 CO 0.57 -0.39 -0.24 1.03 -2.12 0.00 0.00 175.29 174.13 1i7u s ARG 3 N 2.29 2.61 0.26 2.91 0.52 0.13 -4.93 118.95 122.73 1i7u s ARG 3 Ca 0.04 -0.89 -0.30 0.00 -0.52 0.00 0.00 55.73 54.06 1i7u s ARG 3 Cb -0.13 -2.19 -0.09 0.00 0.52 0.00 0.00 34.95 33.06 1i7u s ARG 3 CO -0.07 0.37 1.05 0.99 0.02 0.00 0.00 175.30 177.65 1i7u s THR 4 N -0.12 3.72 0.30 0.02 2.01 -1.26 -2.10 115.64 118.20 1i7u s THR 4 Ca -0.05 1.70 -0.28 0.00 0.31 0.00 0.00 61.69 63.37 1i7u s THR 4 Cb -0.14 -4.08 -0.09 0.00 0.01 0.00 0.00 72.50 68.19 1i7u s THR 4 CO 0.04 0.39 1.06 -2.16 -0.69 0.00 0.00 174.62 173.27 1i7u s PRO 5 N -1.24 4.55 0.21 4.92 0.04 -1.26 -4.28 135.00 137.95 1i7u s PRO 5 Ca 0.44 1.68 -0.15 0.00 0.04 0.00 0.00 61.00 63.01 1i7u s PRO 5 Cb -0.30 -3.04 -0.08 0.00 0.04 0.00 0.00 34.50 31.13 1i7u s PRO 5 CO 0.37 0.17 0.63 0.15 0.04 0.00 0.00 177.00 178.36 1i7u s LYS 6 N -1.67 4.02 -0.05 4.56 1.02 0.64 -4.89 119.74 123.36 1i7u s LYS 6 Ca 0.47 0.58 0.02 0.00 0.02 0.00 0.00 55.97 57.05 1i7u s LYS 6 Cb -0.29 -2.78 0.02 0.00 -0.52 0.00 0.00 37.83 34.27 1i7u s LYS 6 CO 0.36 0.37 -0.08 0.42 -0.92 0.00 0.00 175.35 175.50 1i7u s ILE 7 N -1.64 0.80 -0.06 2.17 1.01 -1.26 -2.13 121.20 120.10 1i7u s ILE 7 Ca 0.44 -0.29 0.01 0.00 0.00 0.00 0.00 60.65 60.81 1i7u s ILE 7 Cb -0.14 -0.77 0.02 0.00 0.01 0.00 0.00 42.46 41.58 1i7u s ILE 7 CO 0.20 0.28 -0.07 -1.10 0.00 0.00 0.00 174.94 174.25 1i7u s GLN 8 N 0.76 1.15 -0.16 2.79 -0.21 -0.83 -5.00 119.66 118.16 1i7u s GLN 8 Ca -0.13 -0.21 -0.01 0.00 0.02 0.00 0.00 55.36 55.04 1i7u s GLN 8 Cb -0.15 -1.07 -0.01 0.00 1.00 0.00 0.00 33.01 32.78 1i7u s GLN 8 CO 0.02 -0.06 -0.12 0.08 -2.12 0.00 0.00 175.29 173.08 1i7u s VAL 9 N 0.91 2.93 0.23 1.09 1.01 -1.26 -0.92 120.40 124.39 1i7u s VAL 9 Ca -0.11 -0.68 -0.23 0.00 0.00 0.00 0.00 61.98 60.97 1i7u s VAL 9 Cb -0.15 -2.26 0.04 0.00 0.00 0.00 0.00 36.38 34.01 1i7u s VAL 9 CO 0.01 0.50 0.80 -0.72 0.00 0.00 0.00 175.10 175.68 1i7u s TYR 10 N 0.79 -0.19 0.12 5.22 1.13 -0.30 -4.61 117.35 119.51 1i7u s TYR 10 Ca -0.05 -0.20 0.02 0.00 -1.41 0.00 0.00 57.07 55.44 1i7u s TYR 10 Cb -0.15 0.68 -0.04 0.00 -1.10 0.00 0.00 41.96 41.35 1i7u s TYR 10 CO 0.01 -1.07 0.23 -1.54 -2.51 0.00 0.00 175.55 170.67 1i7u s SER 11 N -2.91 6.19 0.14 -0.18 1.04 -1.26 0.40 113.70 117.12 1i7u s SER 11 Ca 0.11 0.15 -0.15 0.00 0.48 0.00 0.00 55.95 56.54 1i7u s SER 11 Cb -0.04 -1.84 0.00 0.00 0.10 0.00 0.00 66.02 64.24 1i7u s SER 11 CO 0.04 0.10 1.67 -0.09 0.98 0.00 0.00 173.24 175.94 1i7u h ARG 12 N 2.54 0.66 -6.22 4.02 2.43 -1.62 -3.44 114.38 112.74 1i7u h ARG 12 Ca -0.47 -0.14 -0.58 0.00 -0.81 0.00 0.00 59.98 57.98 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 0.70 0.63 -0.69 -1.01 -1.51 0.00 0.00 179.97 178.10 1i7u s HIS 13 N -5.45 2.56 0.29 2.20 3.76 -1.26 -5.05 115.29 112.35 1i7u s HIS 13 Ca -0.13 -0.26 -0.30 0.00 -0.15 0.00 0.00 55.06 54.23 1i7u s HIS 13 Cb 0.10 -1.14 -0.12 0.00 1.11 0.00 0.00 32.58 32.53 1i7u s HIS 13 CO 0.77 0.64 1.42 -2.30 -0.85 0.00 0.00 174.74 174.42 1i7u n PRO 14 N -0.74 2.27 -2.18 8.40 -0.02 -1.26 -4.86 135.00 136.61 1i7u n PRO 14 Ca -0.06 0.80 -0.42 0.00 -2.02 0.00 0.00 63.50 61.80 1i7u n PRO 14 Cb 0.59 -2.47 -0.03 0.00 -0.02 0.00 0.00 33.50 31.57 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 -0.44 3.58 -0.10 3.55 0.00 -1.26 -5.01 121.76 122.08 1i7u s ALA 15 Ca 0.62 1.02 -0.01 0.00 0.00 0.00 0.00 51.96 53.59 1i7u s ALA 15 Cb -0.57 -3.57 0.03 0.00 0.00 0.00 0.00 23.12 19.01 1i7u s ALA 15 CO 0.54 -0.76 -0.01 -1.21 0.00 0.00 0.00 175.76 174.33 1i7u s GLU 16 N 1.71 0.78 0.23 0.00 2.02 -1.26 -5.12 118.70 117.07 1i7u s GLU 16 Ca 0.65 -0.05 -0.31 0.00 0.02 0.00 0.00 54.97 55.27 1i7u s GLU 16 Cb -0.35 -1.29 -0.14 0.00 0.10 0.00 0.00 34.13 32.45 1i7u s GLU 16 CO 0.29 -0.36 1.32 0.09 0.02 0.00 0.00 175.26 176.62 1i7u n ASN 17 N 5.09 2.33 0.00 -0.19 3.02 -1.26 -1.86 115.26 122.39 1i7u n ASN 17 Ca -0.08 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.61 1i7u n ASN 17 Cb 0.49 -1.37 0.00 0.00 -0.61 0.00 0.00 39.78 38.29 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 1.99 1.14 3.43 7.41 0.00 -0.02 -5.00 105.19 114.14 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 -0.09 3.13 0.55 1.61 1.02 -0.78 -5.00 119.74 120.18 1i7u s LYS 19 Ca 0.00 -0.65 -0.20 0.00 0.02 0.00 0.00 55.97 55.13 1i7u s LYS 19 Cb 0.00 -2.59 -0.07 0.00 -0.52 0.00 0.00 37.83 34.65 1i7u s LYS 19 CO 0.00 0.37 0.96 -1.13 -0.92 0.00 0.00 175.35 174.63 1i7u n SER 20 N 3.08 0.87 -1.01 2.83 3.41 -1.26 -4.19 113.62 117.35 1i7u n SER 20 Ca -0.18 0.87 -0.00 0.00 -0.26 0.00 0.00 58.87 59.30 1i7u n SER 20 Cb 0.53 -1.37 0.00 0.00 -0.26 0.00 0.00 64.21 63.10 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 -0.34 -0.01 -3.98 4.04 2.85 0.50 -4.97 115.26 113.36 1i7u n ASN 21 Ca 0.12 -1.00 -0.19 0.00 -0.11 0.00 0.00 54.58 53.39 1i7u n ASN 21 Cb 0.45 0.01 -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 -7.81 0.83 -0.22 1.20 0.40 -1.26 -1.55 117.98 109.56 1i7u s PHE 22 Ca 0.00 -0.20 -0.09 0.00 -0.60 0.00 0.00 56.93 56.04 1i7u s PHE 22 Cb -0.00 -0.60 -0.05 0.00 0.51 0.00 0.00 43.02 42.89 1i7u s PHE 22 CO 0.00 -0.09 0.12 -1.17 0.70 0.00 0.00 175.22 174.79 1i7u s LEU 23 N 0.19 3.99 0.13 -0.37 2.96 -0.13 -1.41 118.68 124.04 1i7u s LEU 23 Ca -0.03 0.09 0.09 0.00 -0.22 0.00 0.00 54.13 54.07 1i7u s LEU 23 Cb -0.08 -2.05 -0.04 0.00 0.50 0.00 0.00 46.19 44.52 1i7u s LEU 23 CO 0.00 0.10 -0.18 0.20 -1.32 0.00 0.00 176.35 175.15 1i7u s ASN 24 N 0.82 3.87 -0.16 3.68 0.01 0.16 -2.09 114.94 121.23 1i7u s ASN 24 Ca 0.06 -0.59 -0.03 0.00 -0.71 0.00 0.00 52.86 51.59 1i7u s ASN 24 Cb -0.13 -0.53 0.05 0.00 0.41 0.00 0.00 41.25 41.05 1i7u s ASN 24 CO 0.02 0.17 0.05 0.00 -1.51 0.00 0.00 177.10 175.83 1i7u s TYR 26 N 1.98 3.16 -0.12 0.00 5.04 -0.10 -1.37 117.35 125.94 1i7u s TYR 26 Ca 0.01 -0.16 0.00 0.00 -2.44 0.00 0.00 57.07 54.49 1i7u s TYR 26 Cb -0.16 -2.26 -0.02 0.00 0.35 0.00 0.00 41.96 39.88 1i7u s TYR 26 CO -0.08 -0.20 -0.13 0.14 -1.34 0.00 0.00 175.55 173.94 1i7u s VAL 27 N 1.44 3.09 0.21 3.14 -7.23 -0.64 -1.97 120.40 118.45 1i7u s VAL 27 Ca 0.06 -0.66 -0.09 0.00 -1.81 0.00 0.00 61.98 59.48 1i7u s VAL 27 Cb -0.15 -2.29 -0.01 0.00 0.56 0.00 0.00 36.38 34.49 1i7u s VAL 27 CO 0.05 0.53 0.34 -0.94 -0.31 0.00 0.00 175.10 174.78 1i7u s SER 28 N 0.17 0.00 -0.87 4.85 1.04 -0.91 -1.06 113.70 116.92 1i7u s SER 28 Ca -0.07 -1.00 0.00 0.00 0.48 0.00 0.00 55.95 55.36 1i7u s SER 28 Cb -0.15 0.49 0.00 0.00 0.10 0.00 0.00 66.02 66.46 1i7u s SER 28 CO 0.05 -0.99 0.00 0.61 0.98 0.00 0.00 173.24 173.89 1i7u n GLY 29 N -0.30 0.98 3.91 7.32 0.00 -0.61 -0.26 105.19 116.23 1i7u n GLY 29 Ca -0.03 -0.43 -0.21 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.20 3.11 -0.29 1.61 -0.71 -1.21 -4.34 117.98 113.97 1i7u s PHE 30 Ca 0.00 -0.18 -0.19 0.00 -1.04 0.00 0.00 56.93 55.51 1i7u s PHE 30 Cb 0.00 -1.73 0.13 0.00 -1.21 0.00 0.00 43.02 40.21 1i7u s PHE 30 CO 0.00 0.25 0.96 -1.58 -1.34 0.00 0.00 175.22 173.50 1i7u s HIS 31 N -2.17 -0.60 1.18 3.49 2.46 -0.89 -1.42 115.29 117.34 1i7u s HIS 31 Ca 0.39 1.28 -0.20 0.00 0.47 0.00 0.00 55.06 57.01 1i7u s HIS 31 Cb -0.08 0.38 0.30 0.00 -0.13 0.00 0.00 32.58 33.05 1i7u s HIS 31 CO 0.28 -0.29 1.00 -0.35 -2.47 0.00 0.00 174.74 172.91 1i7u n PRO 32 N 3.22 -3.21 0.23 2.88 -0.04 -1.26 -0.69 135.00 136.12 1i7u n PRO 32 Ca -0.16 -1.61 0.15 0.00 -0.04 0.00 0.00 63.50 61.83 1i7u n PRO 32 Cb 0.57 -1.57 0.46 0.00 -0.04 0.00 0.00 33.50 32.93 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 -2.73 0.00 -2.14 3.54 4.64 -2.00 -3.45 113.55 111.42 1i7u h SER 33 Ca -0.38 0.00 -0.59 0.00 -0.47 0.00 0.00 61.79 60.35 1i7u h SER 33 Cb 1.19 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.30 1i7u h SER 33 CO 0.25 0.00 1.16 -0.67 -0.87 0.00 0.00 176.83 176.70 1i7u n ASP 34 N -2.97 3.70 -3.53 4.97 2.03 -1.26 -4.95 116.55 114.54 1i7u n ASP 34 Ca 0.02 0.93 -0.18 0.00 0.52 0.00 0.00 54.79 56.09 1i7u n ASP 34 Cb 0.39 -1.43 -0.06 0.00 -0.72 0.00 0.00 41.12 39.30 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 4.33 0.00 -0.14 5.18 2.07 -1.26 -4.69 121.20 126.69 1i7u s ILE 35 Ca 0.92 -0.02 0.02 0.00 -1.41 0.00 0.00 60.65 60.15 1i7u s ILE 35 Cb -0.60 -0.98 0.00 0.00 0.13 0.00 0.00 42.46 41.01 1i7u s ILE 35 CO 0.48 -0.01 -0.19 -1.61 -1.91 0.00 0.00 174.94 171.70 1i7u s GLU 36 N -1.19 3.12 -0.07 3.50 2.02 -0.80 -5.01 118.70 120.27 1i7u s GLU 36 Ca -0.11 -0.81 0.00 0.00 0.02 0.00 0.00 54.97 54.08 1i7u s GLU 36 Cb -0.00 -2.51 0.02 0.00 0.10 0.00 0.00 34.13 31.74 1i7u s GLU 36 CO 0.10 0.03 -0.05 0.08 0.02 0.00 0.00 175.26 175.43 1i7u s VAL 37 N 0.75 0.70 0.08 2.63 1.01 -1.26 -1.76 120.40 122.55 1i7u s VAL 37 Ca -0.08 -0.16 0.07 0.00 0.00 0.00 0.00 61.98 61.81 1i7u s VAL 37 Cb -0.16 -0.74 -0.03 0.00 0.00 0.00 0.00 36.38 35.46 1i7u s VAL 37 CO 0.00 0.29 -0.18 -1.81 0.00 0.00 0.00 175.10 173.40 1i7u s ASP 38 N 1.28 2.15 -0.10 3.32 1.01 -0.39 -4.99 116.67 118.95 1i7u s ASP 38 Ca -0.05 -0.61 -0.02 0.00 0.71 0.00 0.00 52.55 52.59 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 -0.02 -0.76 0.21 0.00 0.00 175.17 174.61 1i7u s LEU 39 N -1.63 3.42 0.00 1.23 1.43 -1.26 -0.77 118.68 121.10 1i7u s LEU 39 Ca 0.03 0.04 0.08 0.00 -1.03 0.00 0.00 54.13 53.26 1i7u s LEU 39 Cb -0.09 -1.79 -0.02 0.00 0.03 0.00 0.00 46.19 44.31 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 -0.52 2.11 -0.26 1.79 1.43 0.68 -1.06 118.68 122.85 1i7u s LEU 40 Ca 0.09 -0.50 0.01 0.00 -1.03 0.00 0.00 54.13 52.69 1i7u s LEU 40 Cb -0.12 -1.33 0.05 0.00 0.03 0.00 0.00 46.19 44.82 1i7u s LEU 40 CO 0.02 0.30 -0.08 -0.75 0.23 0.00 0.00 176.35 176.07 1i7u s LYS 41 N -0.83 2.41 -1.49 1.70 2.20 0.06 -1.72 119.74 122.07 1i7u s LYS 41 Ca 0.11 -1.25 -0.13 0.00 -0.36 0.00 0.00 55.97 54.34 1i7u s LYS 41 Cb -0.10 -2.95 0.08 0.00 -1.51 0.00 0.00 37.83 33.35 1i7u s LYS 41 CO 0.00 -0.54 0.81 0.09 -0.36 0.00 0.00 175.35 175.35 1i7u n ASN 42 N 4.52 -4.52 0.00 1.43 3.02 0.52 -1.38 115.26 118.86 1i7u n ASN 42 Ca -0.15 -0.66 0.00 0.00 -0.03 0.00 0.00 54.58 53.74 1i7u n ASN 42 Cb 0.43 -3.65 0.00 0.00 -0.61 0.00 0.00 39.78 35.96 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 -1.51 2.14 3.77 7.41 0.00 -1.26 -5.05 105.19 110.69 1i7u n GLY 43 Ca 0.02 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.68 1i7u n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1i7u s GLU 44 N -0.61 4.03 0.03 1.61 2.12 -0.48 -5.01 118.70 120.39 1i7u s GLU 44 Ca 0.00 -0.05 -0.30 0.00 0.36 0.00 0.00 54.97 54.98 1i7u s GLU 44 Cb 0.00 -3.36 -0.08 0.00 0.26 0.00 0.00 34.13 30.96 1i7u s GLU 44 CO 0.00 0.41 1.76 0.50 -0.54 0.00 0.00 175.26 177.39 1i7u s ARG 45 N -0.02 4.17 0.10 4.30 3.52 -1.26 -0.76 118.95 129.01 1i7u s ARG 45 Ca 0.13 2.39 -0.30 0.00 -0.13 0.00 0.00 55.73 57.82 1i7u s ARG 45 Cb -0.12 -3.88 -0.06 0.00 -1.56 0.00 0.00 34.95 29.32 1i7u s ARG 45 CO 0.02 -0.84 1.13 0.42 -0.81 0.00 0.00 175.30 175.22 1i7u s ILE 46 N 3.61 4.06 0.02 4.11 1.01 -0.23 -4.94 121.20 128.85 1i7u s ILE 46 Ca 0.78 1.60 0.10 0.00 0.00 0.00 0.00 60.65 63.13 1i7u s ILE 46 Cb -0.39 -4.02 -0.22 0.00 0.01 0.00 0.00 42.46 37.83 1i7u s ILE 46 CO 0.34 0.19 0.90 1.05 0.00 0.00 0.00 174.94 177.42 1i7u h GLU 47 N 6.09 0.01 -3.39 2.79 4.11 -1.93 -3.40 114.58 118.86 1i7u h GLU 47 Ca -0.43 -0.02 -0.75 0.00 0.07 0.00 0.00 59.36 58.23 1i7u h GLU 47 Cb 1.21 0.01 -0.13 0.00 0.50 0.00 0.00 28.75 30.34 1i7u h GLU 47 CO 0.77 0.71 2.24 1.17 0.07 0.00 0.00 179.01 183.97 1i7u n LYS 48 N -3.18 3.71 -4.77 1.06 0.00 -1.26 -4.93 118.16 108.79 1i7u n LYS 48 Ca -0.11 -3.40 -0.33 0.00 0.00 0.00 0.00 58.31 54.48 1i7u n LYS 48 Cb 1.01 -2.91 -0.15 0.00 0.00 0.00 0.00 35.03 32.98 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 0.44 2.62 0.40 3.15 1.01 -1.26 -4.62 120.40 122.13 1i7u s VAL 49 Ca 0.43 -0.80 0.08 0.00 0.00 0.00 0.00 61.98 61.68 1i7u s VAL 49 Cb 0.12 -2.08 -0.04 0.00 0.00 0.00 0.00 36.38 34.38 1i7u s VAL 49 CO -0.02 0.53 0.24 -1.61 0.00 0.00 0.00 175.10 174.24 1i7u s GLU 50 N 0.56 2.38 0.06 2.72 2.02 -0.54 -4.93 118.70 120.96 1i7u s GLU 50 Ca -0.10 -1.66 -0.10 0.00 0.02 0.00 0.00 54.97 53.12 1i7u s GLU 50 Cb -0.16 -2.17 0.01 0.00 0.10 0.00 0.00 34.13 31.90 1i7u s GLU 50 CO 0.04 -0.09 0.22 -3.38 0.02 0.00 0.00 175.26 172.07 1i7u s HIS 51 N -2.51 0.04 0.90 1.61 -3.43 -1.26 -0.64 115.29 110.00 1i7u s HIS 51 Ca 0.43 -0.31 -0.12 0.00 -0.80 0.00 0.00 55.06 54.26 1i7u s HIS 51 Cb -0.00 -0.00 0.13 0.00 -1.43 0.00 0.00 32.58 31.28 1i7u s HIS 51 CO 0.25 -0.49 1.09 -1.54 -2.00 0.00 0.00 174.74 172.05 1i7u s SER 52 N -2.34 3.48 0.18 7.38 1.04 0.04 -4.98 113.70 118.51 1i7u s SER 52 Ca -0.02 1.41 -0.30 0.00 0.48 0.00 0.00 55.95 57.53 1i7u s SER 52 Cb 0.01 -2.09 -0.08 0.00 0.10 0.00 0.00 66.02 63.96 1i7u s SER 52 CO -0.06 -2.62 1.10 -1.81 0.98 0.00 0.00 173.24 170.83 1i7u s ASP 53 N -3.50 7.26 0.00 7.02 1.01 -1.26 -4.75 116.67 122.45 1i7u s ASP 53 Ca 0.63 2.11 -0.36 0.00 0.71 0.00 0.00 52.55 55.64 1i7u s ASP 53 Cb -0.18 -2.61 -0.15 0.00 1.01 0.00 0.00 42.92 41.00 1i7u s ASP 53 CO 0.57 -0.22 1.60 -0.11 0.21 0.00 0.00 175.17 177.22 1i7u n LEU 54 N 2.29 2.58 -4.24 1.23 -0.00 -1.26 -4.96 117.00 112.65 1i7u n LEU 54 Ca 0.02 1.07 -0.17 0.00 -0.00 0.00 0.00 56.01 56.93 1i7u n LEU 54 Cb 0.46 -1.29 -0.08 0.00 -0.00 0.00 0.00 43.42 42.51 1i7u n LEU 54 CO 0.54 -0.50 -0.10 -0.55 -0.00 0.00 0.00 177.39 176.78 1i7u s SER 55 N 1.95 1.25 0.12 1.96 0.15 -1.24 -5.06 113.70 112.83 1i7u s SER 55 Ca 0.87 -1.64 -0.10 0.00 0.70 0.00 0.00 55.95 55.78 1i7u s SER 55 Cb -0.84 0.53 0.00 0.00 -1.71 0.00 0.00 66.02 64.01 1i7u s SER 55 CO 0.49 -1.05 0.27 0.72 1.20 0.00 0.00 173.24 174.87 1i7u s PHE 56 N -3.55 0.14 0.74 3.44 -0.12 -1.26 -2.06 117.98 115.31 1i7u s PHE 56 Ca 0.39 -0.53 -0.04 0.00 -0.05 0.00 0.00 56.93 56.70 1i7u s PHE 56 Cb 0.03 0.02 0.12 0.00 -0.63 0.00 0.00 43.02 42.56 1i7u s PHE 56 CO 0.23 -0.64 1.03 -1.12 -0.05 0.00 0.00 175.22 174.67 1i7u s SER 57 N -2.88 4.33 0.45 1.98 0.01 0.23 -4.92 113.70 112.90 1i7u s SER 57 Ca 0.08 -0.05 0.16 0.00 1.31 0.00 0.00 55.95 57.45 1i7u s SER 57 Cb 0.04 -0.38 1.09 0.00 0.21 0.00 0.00 66.02 66.97 1i7u s SER 57 CO -0.08 -1.88 1.98 0.50 0.41 0.00 0.00 173.24 174.17 1i7u h LYS 58 N -0.67 0.33 -0.40 12.44 3.64 -2.03 0.13 116.57 130.02 1i7u h LYS 58 Ca -0.40 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 58.96 1i7u h LYS 58 Cb 1.27 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 33.02 1i7u h LYS 58 CO 0.45 0.22 0.00 -0.40 -2.27 0.00 0.00 179.45 177.45 1i7u n ASP 59 N -4.46 1.36 0.00 4.20 5.75 -1.26 -4.89 116.55 117.25 1i7u n ASP 59 Ca 0.10 -2.07 0.00 0.00 -0.01 0.00 0.00 54.79 52.81 1i7u n ASP 59 Cb 0.42 -0.25 0.00 0.00 -1.03 0.00 0.00 41.12 40.26 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 0.08 0.00 -2.52 2.11 7.02 0.47 -5.02 117.44 119.58 1i7u n TRP 60 Ca 0.06 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.16 1i7u n TRP 60 Cb 0.26 -0.21 -0.04 0.00 -2.42 0.00 0.00 31.31 28.89 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 -3.09 6.96 0.49 -0.99 1.04 -1.26 -4.67 113.70 112.19 1i7u s SER 61 Ca 0.00 2.13 -0.11 0.00 0.48 0.00 0.00 55.95 58.45 1i7u s SER 61 Cb 0.00 -2.60 -0.06 0.00 0.10 0.00 0.00 66.02 63.46 1i7u s SER 61 CO 0.00 -0.35 0.89 -0.36 0.98 0.00 0.00 173.24 174.39 1i7u s PHE 62 N -1.45 3.52 -0.04 5.02 0.08 -0.51 -0.60 117.98 123.99 1i7u s PHE 62 Ca 0.52 1.17 -0.11 0.00 0.12 0.00 0.00 56.93 58.63 1i7u s PHE 62 Cb -0.26 -2.57 0.02 0.00 -0.57 0.00 0.00 43.02 39.64 1i7u s PHE 62 CO 0.33 -0.33 0.26 1.52 -0.10 0.00 0.00 175.22 176.90 1i7u s TYR 63 N -2.68 -0.18 -0.02 0.36 -0.85 -0.87 -1.57 117.35 111.54 1i7u s TYR 63 Ca 0.53 0.35 -0.11 0.00 -0.52 0.00 0.00 57.07 57.33 1i7u s TYR 63 Cb -0.10 0.07 0.01 0.00 0.38 0.00 0.00 41.96 42.32 1i7u s TYR 63 CO 0.39 -0.28 0.23 -0.51 -1.52 0.00 0.00 175.55 173.86 1i7u s LEU 64 N -0.80 1.15 -0.17 -3.49 1.43 -0.22 -3.61 118.68 112.98 1i7u s LEU 64 Ca -0.09 0.03 0.00 0.00 -1.03 0.00 0.00 54.13 53.04 1i7u s LEU 64 Cb -0.05 0.98 0.00 0.00 0.03 0.00 0.00 46.19 47.16 1i7u s LEU 64 CO 0.02 -0.37 -0.16 -0.22 0.23 0.00 0.00 176.35 175.85 1i7u s LEU 65 N -1.16 2.39 -0.08 1.79 2.96 -1.26 -1.62 118.68 121.70 1i7u s LEU 65 Ca -0.12 -0.52 -0.02 0.00 -0.22 0.00 0.00 54.13 53.25 1i7u s LEU 65 Cb -0.06 -1.55 -0.03 0.00 0.50 0.00 0.00 46.19 45.05 1i7u s LEU 65 CO 0.03 0.05 0.02 -0.31 -1.32 0.00 0.00 176.35 174.81 1i7u s TYR 66 N 1.02 3.19 0.10 5.38 1.51 -0.47 -0.78 117.35 127.30 1i7u s TYR 66 Ca -0.02 0.21 -0.20 0.00 -1.01 0.00 0.00 57.07 56.05 1i7u s TYR 66 Cb -0.15 -1.79 0.05 0.00 -0.11 0.00 0.00 41.96 39.97 1i7u s TYR 66 CO -0.04 0.49 0.50 1.52 -1.11 0.00 0.00 175.55 176.91 1i7u s TYR 67 N -0.93 -0.37 -0.02 2.71 1.13 0.19 -1.28 117.35 118.77 1i7u s TYR 67 Ca 0.14 0.22 -0.25 0.00 -1.41 0.00 0.00 57.07 55.77 1i7u s TYR 67 Cb -0.11 0.37 0.05 0.00 -1.10 0.00 0.00 41.96 41.17 1i7u s TYR 67 CO 0.04 -0.72 0.55 -0.08 -2.51 0.00 0.00 175.55 172.83 1i7u s THR 68 N -3.27 0.02 0.32 -3.49 -1.32 -0.89 -1.47 115.64 105.55 1i7u s THR 68 Ca -0.01 -0.17 -0.28 0.00 -1.21 0.00 0.00 61.69 60.02 1i7u s THR 68 Cb 0.00 -0.89 -0.09 0.00 -1.51 0.00 0.00 72.50 70.01 1i7u s THR 68 CO -0.08 -0.09 1.13 -1.61 -2.21 0.00 0.00 174.62 171.76 1i7u s GLU 69 N -1.47 4.43 0.10 7.08 2.02 -1.26 -0.95 118.70 128.65 1i7u s GLU 69 Ca -0.11 1.83 -0.25 0.00 0.02 0.00 0.00 54.97 56.46 1i7u s GLU 69 Cb -0.02 -3.00 0.07 0.00 0.10 0.00 0.00 34.13 31.29 1i7u s GLU 69 CO 0.06 0.02 0.63 -0.59 0.02 0.00 0.00 175.26 175.40 1i7u s PHE 70 N -1.27 -0.56 -0.30 1.61 -0.71 -0.60 -4.85 117.98 111.31 1i7u s PHE 70 Ca 0.49 0.53 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 -0.78 -0.00 0.99 -1.34 0.00 0.00 175.22 174.50 1i7u s THR 71 N -3.07 1.96 0.52 -4.49 2.01 -1.26 -0.37 115.64 110.94 1i7u s THR 71 Ca -0.02 -1.87 -0.22 0.00 0.31 0.00 0.00 61.69 59.89 1i7u s THR 71 Cb -0.01 -2.32 -0.06 0.00 0.01 0.00 0.00 72.50 70.13 1i7u s THR 71 CO -0.07 -0.38 1.34 -2.16 -0.69 0.00 0.00 174.62 172.65 1i7u s PRO 72 N 1.12 3.30 0.28 4.92 0.04 -1.26 -4.75 135.00 138.64 1i7u s PRO 72 Ca 0.03 2.18 0.07 0.00 0.04 0.00 0.00 61.00 63.32 1i7u s PRO 72 Cb -0.19 -2.33 -0.06 0.00 0.04 0.00 0.00 34.50 31.96 1i7u s PRO 72 CO -0.09 -1.04 -0.06 0.99 0.04 0.00 0.00 177.00 176.83 1i7u s THR 73 N -1.33 1.64 0.33 1.26 2.01 -1.26 -0.84 115.64 117.46 1i7u s THR 73 Ca 0.69 -2.13 0.08 0.00 0.31 0.00 0.00 61.69 60.64 1i7u s THR 73 Cb -0.39 -2.43 0.09 0.00 0.01 0.00 0.00 72.50 69.78 1i7u s THR 73 CO 0.47 -0.31 1.79 -0.08 -0.69 0.00 0.00 174.62 175.80 1i7u h GLU 74 N 2.29 0.24 0.00 4.92 4.81 -1.97 -3.32 114.58 121.55 1i7u h GLU 74 Ca -0.40 -0.09 -0.34 0.00 -0.13 0.00 0.00 59.36 58.40 1i7u h GLU 74 Cb 1.23 -0.02 -0.06 0.00 0.63 0.00 0.00 28.75 30.53 1i7u h GLU 74 CO 0.67 0.51 -2.16 0.36 -0.73 0.00 0.00 179.01 177.66 1i7u n LYS 75 N -4.13 0.67 -1.98 1.92 2.85 -1.26 -4.96 118.16 111.26 1i7u n LYS 75 Ca -0.01 0.10 -0.41 0.00 -1.05 0.00 0.00 58.31 56.93 1i7u n LYS 75 Cb 0.39 -1.61 -0.02 0.00 -0.65 0.00 0.00 35.03 33.13 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 -5.71 6.61 0.00 -5.58 1.01 -1.25 -5.02 116.67 106.74 1i7u s ASP 76 Ca -0.09 2.73 0.06 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 -0.72 -0.18 -1.83 0.21 0.00 0.00 175.17 173.48 1i7u s GLU 77 N -0.68 2.23 0.26 8.23 -1.05 -1.26 -4.73 118.70 121.69 1i7u s GLU 77 Ca 0.58 -0.88 0.09 0.00 -0.15 0.00 0.00 54.97 54.61 1i7u s GLU 77 Cb -0.43 -2.23 -0.05 0.00 -0.44 0.00 0.00 34.13 30.98 1i7u s GLU 77 CO 0.46 0.57 -0.12 0.71 0.95 0.00 0.00 175.26 177.83 1i7u s TYR 78 N -0.82 2.00 0.20 4.83 1.51 -1.26 -0.35 117.35 123.46 1i7u s TYR 78 Ca 0.13 -0.55 -0.23 0.00 -1.01 0.00 0.00 57.07 55.41 1i7u s TYR 78 Cb -0.10 -1.01 0.05 0.00 -0.11 0.00 0.00 41.96 40.78 1i7u s TYR 78 CO 0.03 0.44 0.81 0.00 -1.11 0.00 0.00 175.55 175.72 1i7u s ALA 79 N -2.84 -1.47 -0.05 3.71 0.00 -0.70 -0.92 121.76 119.50 1i7u s ALA 79 Ca 0.28 0.03 0.05 0.00 0.00 0.00 0.00 51.96 52.32 1i7u s ALA 79 Cb 0.00 0.74 -0.01 0.00 0.00 0.00 0.00 23.12 23.86 1i7u s ALA 79 CO 0.11 -0.99 -0.22 0.00 0.00 0.00 0.00 175.76 174.67 1i7u s ARG 81 N -0.11 3.14 -0.02 0.00 3.52 0.05 -1.44 118.95 124.10 1i7u s ARG 81 Ca -0.03 -0.79 0.06 0.00 -0.13 0.00 0.00 55.73 54.84 1i7u s ARG 81 Cb -0.12 -2.54 -0.01 0.00 -1.56 0.00 0.00 34.95 30.71 1i7u s ARG 81 CO 0.03 0.02 -0.19 0.08 -0.81 0.00 0.00 175.30 174.43 1i7u s VAL 82 N 0.77 1.49 0.01 7.11 1.01 -0.02 -1.27 120.40 129.50 1i7u s VAL 82 Ca -0.07 -0.80 0.03 0.00 0.00 0.00 0.00 61.98 61.14 1i7u s VAL 82 Cb -0.16 -1.24 -0.01 0.00 0.00 0.00 0.00 36.38 34.97 1i7u s VAL 82 CO -0.00 0.42 -0.11 0.21 0.00 0.00 0.00 175.10 175.62 1i7u s ASN 83 N -0.43 1.26 0.17 3.32 2.47 -0.72 -0.54 114.94 120.47 1i7u s ASN 83 Ca 0.07 -0.28 -0.23 0.00 0.42 0.00 0.00 52.86 52.84 1i7u s ASN 83 Cb -0.07 -0.11 0.06 0.00 -1.45 0.00 0.00 41.25 39.68 1i7u s ASN 83 CO -0.01 0.07 0.60 -2.28 -3.72 0.00 0.00 177.10 171.76 1i7u s HIS 84 N -0.49 -0.50 0.61 0.43 5.65 -1.26 -1.90 115.29 117.84 1i7u s HIS 84 Ca 0.02 0.26 0.32 0.00 0.25 0.00 0.00 55.06 55.91 1i7u s HIS 84 Cb -0.05 0.56 1.82 0.00 -1.18 0.00 0.00 32.58 33.72 1i7u s HIS 84 CO 0.00 -0.87 2.15 -0.39 -0.65 0.00 0.00 174.74 174.97 1i7u h VAL 85 N 2.02 0.33 -0.00 0.89 -1.51 -1.95 -0.59 116.25 115.44 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 0.86 0.00 0.00 -2.13 0.00 0.00 31.29 31.33 1i7u h VAL 85 CO 0.37 0.00 -0.04 0.35 -1.23 0.00 0.00 177.57 177.02 1i7u n THR 86 N -3.55 0.00 -3.95 7.19 -2.24 -1.26 -4.74 114.28 105.72 1i7u n THR 86 Ca -0.00 -0.01 -0.35 0.00 -2.27 0.00 0.00 64.05 61.42 1i7u n THR 86 Cb 0.26 -0.40 -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 -2.71 3.07 0.54 3.22 1.43 -0.23 -4.97 118.68 119.04 1i7u s LEU 87 Ca 0.23 -0.31 0.33 0.00 -1.03 0.00 0.00 54.13 53.35 1i7u s LEU 87 Cb 0.20 -1.79 1.27 0.00 0.03 0.00 0.00 46.19 45.90 1i7u s LEU 87 CO 0.50 0.00 1.95 0.77 0.23 0.00 0.00 176.35 179.80 1i7u h SER 88 N 7.93 0.00 -4.92 2.29 4.64 -1.85 -3.43 113.55 118.21 1i7u h SER 88 Ca -0.39 0.00 -0.14 0.00 -0.47 0.00 0.00 61.79 60.79 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 -0.43 -1.58 -0.87 0.00 0.00 176.83 174.55 1i7u s GLN 89 N -3.63 0.52 0.33 4.77 0.74 -1.26 -5.12 119.66 116.01 1i7u s GLN 89 Ca 0.02 -0.31 -0.28 0.00 0.05 0.00 0.00 55.36 54.83 1i7u s GLN 89 Cb 0.09 0.22 -0.12 0.00 1.10 0.00 0.00 33.01 34.29 1i7u s GLN 89 CO 0.55 -0.13 1.32 -2.30 -0.55 0.00 0.00 175.29 174.18 1i7u n PRO 90 N 1.48 2.15 -3.67 1.67 -0.02 -1.26 -4.94 135.00 130.40 1i7u n PRO 90 Ca -0.22 0.75 -0.36 0.00 -2.02 0.00 0.00 63.50 61.65 1i7u n PRO 90 Cb 0.56 -2.35 -0.10 0.00 -0.02 0.00 0.00 33.50 31.59 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 -1.67 4.06 -0.15 -0.52 2.20 0.30 -4.91 119.74 119.04 1i7u s LYS 91 Ca 0.57 -0.28 -0.02 0.00 -0.36 0.00 0.00 55.97 55.89 1i7u s LYS 91 Cb -0.57 -3.53 -0.02 0.00 -1.51 0.00 0.00 37.83 32.20 1i7u s LYS 91 CO 0.60 0.06 -0.09 0.42 -0.36 0.00 0.00 175.35 175.98 1i7u s ILE 92 N 1.06 3.32 -0.14 5.43 1.01 -1.26 -0.84 121.20 129.78 1i7u s ILE 92 Ca 0.07 -0.55 0.01 0.00 0.00 0.00 0.00 60.65 60.18 1i7u s ILE 92 Cb -0.14 -2.43 0.02 0.00 0.01 0.00 0.00 42.46 39.92 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 1.73 0.31 2.92 0.11 -0.52 -4.98 120.40 120.52 1i7u s VAL 93 Ca -0.06 -0.75 -0.26 0.00 -2.93 0.00 0.00 61.98 57.98 1i7u s VAL 93 Cb -0.15 -1.58 -0.10 0.00 -1.53 0.00 0.00 36.38 33.03 1i7u s VAL 93 CO 0.03 0.48 0.93 -0.54 -3.33 0.00 0.00 175.10 172.68 1i7u s LYS 94 N 1.18 4.58 0.01 1.54 1.02 -1.26 -1.16 119.74 125.65 1i7u s LYS 94 Ca -0.01 1.31 -0.30 0.00 0.02 0.00 0.00 55.97 56.99 1i7u s LYS 94 Cb -0.14 -2.83 -0.04 0.00 -0.52 0.00 0.00 37.83 34.30 1i7u s LYS 94 CO -0.07 0.30 1.15 -0.46 -0.92 0.00 0.00 175.35 175.36 1i7u s TRP 95 N -1.59 3.40 -0.23 3.18 -0.00 -0.10 -4.92 118.94 118.68 1i7u s TRP 95 Ca 0.49 1.35 0.02 0.00 -0.00 0.00 0.00 56.10 57.97 1i7u s TRP 95 Cb -0.19 -3.36 0.05 0.00 -0.00 0.00 0.00 33.47 29.97 1i7u s TRP 95 CO 0.24 -1.03 -0.11 0.34 -0.00 0.00 0.00 176.95 176.39 1i7u s ASP 96 N 1.19 3.99 0.00 5.86 -1.08 -1.26 -4.75 116.67 120.63 1i7u s ASP 96 Ca 0.56 -1.17 0.00 0.00 -0.52 0.00 0.00 52.55 51.42 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 -0.16 0.66 -2.11 0.52 0.00 0.00 175.17 174.34 1i7u n ARG 97 N 4.54 0.00 -0.40 4.34 1.85 -1.26 -0.38 116.66 125.34 1i7u n ARG 97 Ca -0.15 0.19 0.09 0.00 -1.00 0.00 0.00 57.85 56.98 1i7u n ARG 97 Cb 0.44 -1.53 0.28 0.00 -1.05 0.00 0.00 32.46 30.60 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 -1.16 3.91 0.00 2.89 8.00 -1.26 -4.79 116.55 124.14 1i7u n ASP 98 Ca 0.00 -2.26 0.00 0.00 0.71 0.00 0.00 54.79 53.24 1i7u n ASP 98 Cb 0.03 -0.45 0.00 0.00 -0.02 0.00 0.00 41.12 40.68 1i7u n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04