#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i7r s ILE 1 N 0.00 2.73 -0.05 3.17 1.01 -1.26 -4.99 121.20 121.82 1i7r s ILE 1 Ca 0.00 0.55 -0.02 0.00 0.00 0.00 0.00 60.65 61.18 1i7r s ILE 1 Cb 0.00 -3.35 0.03 0.00 0.01 0.00 0.00 42.46 39.15 1i7r s ILE 1 CO 0.00 0.05 0.07 -1.10 0.00 0.00 0.00 174.94 173.97 1i7r s GLN 2 N 0.75 -0.05 -0.06 2.79 -0.21 -1.26 -4.37 119.66 117.24 1i7r s GLN 2 Ca 0.66 0.38 0.03 0.00 0.02 0.00 0.00 55.36 56.46 1i7r s GLN 2 Cb -0.42 -0.43 0.00 0.00 1.00 0.00 0.00 33.01 33.16 1i7r s GLN 2 CO 0.34 -0.30 -0.16 1.03 -2.12 0.00 0.00 175.29 174.08 1i7r s ARG 3 N 2.02 1.97 0.07 2.91 0.52 0.46 -4.93 118.95 121.97 1i7r s ARG 3 Ca 0.03 -0.57 -0.28 0.00 -0.52 0.00 0.00 55.73 54.38 1i7r s ARG 3 Cb -0.12 -1.62 -0.05 0.00 0.52 0.00 0.00 34.95 33.67 1i7r s ARG 3 CO -0.04 0.14 0.87 -0.08 0.02 0.00 0.00 175.30 176.22 1i7r s THR 4 N 0.35 4.65 0.12 0.02 -1.32 -1.26 -1.58 115.64 116.61 1i7r s THR 4 Ca -0.11 1.87 -0.31 0.00 -1.21 0.00 0.00 61.69 61.93 1i7r s THR 4 Cb -0.14 -4.23 -0.08 0.00 -1.51 0.00 0.00 72.50 66.54 1i7r s THR 4 CO 0.04 0.32 1.43 -2.16 -2.21 0.00 0.00 174.62 172.04 1i7r s PRO 5 N 0.09 4.30 0.31 7.08 0.04 -1.26 -4.41 135.00 141.14 1i7r s PRO 5 Ca 0.44 2.13 -0.26 0.00 0.04 0.00 0.00 61.00 63.34 1i7r s PRO 5 Cb -0.22 -3.26 -0.10 0.00 0.04 0.00 0.00 34.50 30.97 1i7r s PRO 5 CO 0.26 -0.48 0.93 0.15 0.04 0.00 0.00 177.00 177.90 1i7r s LYS 6 N 1.21 4.58 -0.06 4.56 1.02 0.48 -4.87 119.74 126.67 1i7r s LYS 6 Ca 0.66 1.30 0.02 0.00 0.02 0.00 0.00 55.97 57.98 1i7r s LYS 6 Cb -0.38 -2.84 0.01 0.00 -0.52 0.00 0.00 37.83 34.10 1i7r s LYS 6 CO 0.30 0.30 -0.12 0.42 -0.92 0.00 0.00 175.35 175.34 1i7r s ILE 7 N -1.58 1.10 -0.08 2.17 1.01 -1.26 -2.35 121.20 120.21 1i7r s ILE 7 Ca 0.49 -0.47 0.00 0.00 0.00 0.00 0.00 60.65 60.67 1i7r s ILE 7 Cb -0.19 -1.00 0.02 0.00 0.01 0.00 0.00 42.46 41.31 1i7r s ILE 7 CO 0.24 0.34 -0.06 -1.10 0.00 0.00 0.00 174.94 174.36 1i7r s GLN 8 N 0.57 1.16 -0.16 2.79 -0.21 -0.90 -5.00 119.66 117.90 1i7r s GLN 8 Ca -0.12 -0.16 -0.01 0.00 0.02 0.00 0.00 55.36 55.09 1i7r s GLN 8 Cb -0.15 -1.22 -0.01 0.00 1.00 0.00 0.00 33.01 32.64 1i7r s GLN 8 CO 0.03 -0.18 -0.12 0.54 -2.12 0.00 0.00 175.29 173.44 1i7r s VAL 9 N 1.38 2.90 0.18 1.09 0.11 -1.26 -0.78 120.40 124.02 1i7r s VAL 9 Ca -0.03 -0.69 -0.24 0.00 -2.93 0.00 0.00 61.98 58.10 1i7r s VAL 9 Cb -0.13 -2.25 0.05 0.00 -1.53 0.00 0.00 36.38 32.52 1i7r s VAL 9 CO -0.03 0.50 0.81 -0.72 -3.33 0.00 0.00 175.10 172.33 1i7r s TYR 10 N 0.86 -0.23 0.20 1.54 1.13 -0.14 -4.67 117.35 116.05 1i7r s TYR 10 Ca -0.04 -0.10 0.06 0.00 -1.41 0.00 0.00 57.07 55.58 1i7r s TYR 10 Cb -0.15 0.64 -0.04 0.00 -1.10 0.00 0.00 41.96 41.32 1i7r s TYR 10 CO -0.00 -0.95 0.18 -1.54 -2.51 0.00 0.00 175.55 170.73 1i7r s SER 11 N -2.85 5.64 0.05 -0.18 1.04 -1.26 0.13 113.70 116.26 1i7r s SER 11 Ca 0.09 -0.14 -0.23 0.00 0.48 0.00 0.00 55.95 56.16 1i7r s SER 11 Cb -0.03 -1.49 -0.15 0.00 0.10 0.00 0.00 66.02 64.45 1i7r s SER 11 CO 0.01 0.02 1.50 -0.09 0.98 0.00 0.00 173.24 175.66 1i7r h ARG 12 N 1.98 0.12 -6.31 4.02 2.43 -1.66 -3.44 114.38 111.52 1i7r h ARG 12 Ca -0.48 -0.03 -0.59 0.00 -0.81 0.00 0.00 59.98 58.06 1i7r h ARG 12 Cb 1.22 -0.01 -0.11 0.00 -0.42 0.00 0.00 29.97 30.64 1i7r h ARG 12 CO 0.63 0.35 -0.68 -1.01 -1.51 0.00 0.00 179.97 177.75 1i7r s HIS 13 N -5.14 2.69 0.09 2.20 3.76 -1.26 -5.06 115.29 112.58 1i7r s HIS 13 Ca -0.14 -0.21 -0.33 0.00 -0.15 0.00 0.00 55.06 54.22 1i7r s HIS 13 Cb 0.05 -1.25 -0.13 0.00 1.11 0.00 0.00 32.58 32.36 1i7r s HIS 13 CO 0.69 0.57 1.72 -2.30 -0.85 0.00 0.00 174.74 174.57 1i7r n PRO 14 N -0.44 2.32 -1.68 8.40 -0.02 -1.26 -4.85 135.00 137.47 1i7r n PRO 14 Ca -0.08 0.84 -0.44 0.00 -2.02 0.00 0.00 63.50 61.79 1i7r n PRO 14 Cb 0.57 -2.66 -0.02 0.00 -0.02 0.00 0.00 33.50 31.37 1i7r n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1i7r n ALA 15 N 4.75 1.14 -3.55 3.55 0.00 -1.26 -5.02 120.51 120.12 1i7r n ALA 15 Ca 0.19 0.40 -0.20 0.00 0.00 0.00 0.00 53.44 53.83 1i7r n ALA 15 Cb 0.31 -2.27 -0.14 0.00 0.00 0.00 0.00 19.45 17.35 1i7r n ALA 15 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1i7r s GLU 16 N -0.69 0.13 0.11 0.00 2.02 -1.26 -5.12 118.70 113.89 1i7r s GLU 16 Ca 0.66 0.18 -0.36 0.00 0.02 0.00 0.00 54.97 55.47 1i7r s GLU 16 Cb -0.63 -1.24 -0.17 0.00 0.10 0.00 0.00 34.13 32.19 1i7r s GLU 16 CO 0.52 -0.61 1.28 0.09 0.02 0.00 0.00 175.26 176.56 1i7r n ASN 17 N 5.31 1.49 0.00 -0.19 3.02 -1.26 -2.06 115.26 121.57 1i7r n ASN 17 Ca -0.06 1.13 0.00 0.00 -0.03 0.00 0.00 54.58 55.62 1i7r n ASN 17 Cb 0.49 -1.19 0.00 0.00 -0.61 0.00 0.00 39.78 38.48 1i7r n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i7r n GLY 18 N 2.34 0.90 3.36 7.41 0.00 -0.66 -5.01 105.19 113.53 1i7r n GLY 18 Ca 0.17 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.87 1i7r n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1i7r s LYS 19 N -0.19 3.38 0.64 1.61 1.02 -0.87 -5.00 119.74 120.31 1i7r s LYS 19 Ca 0.00 -0.69 -0.18 0.00 0.02 0.00 0.00 55.97 55.12 1i7r s LYS 19 Cb 0.00 -2.63 -0.02 0.00 -0.52 0.00 0.00 37.83 34.66 1i7r s LYS 19 CO 0.00 0.20 1.28 -1.54 -0.92 0.00 0.00 175.35 174.38 1i7r s SER 20 N 0.38 4.72 0.00 2.83 1.04 -1.26 -4.20 113.70 117.21 1i7r s SER 20 Ca -0.11 2.59 0.00 0.00 0.48 0.00 0.00 55.95 58.91 1i7r s SER 20 Cb -0.16 -2.62 0.00 0.00 0.10 0.00 0.00 66.02 63.34 1i7r s SER 20 CO 0.06 -1.93 0.00 -3.20 0.98 0.00 0.00 173.24 169.15 1i7r n ASN 21 N -1.82 0.00 -3.87 7.02 4.05 0.97 -4.96 115.26 116.65 1i7r n ASN 21 Ca 0.15 -0.37 -0.19 0.00 0.45 0.00 0.00 54.58 54.63 1i7r n ASN 21 Cb 0.48 0.00 -0.16 0.00 1.23 0.00 0.00 39.78 41.33 1i7r n ASN 21 CO 0.00 0.00 0.00 -0.36 -3.05 0.00 0.00 177.26 173.85 1i7r s PHE 22 N -4.16 0.58 -0.21 1.20 0.40 -1.26 -1.43 117.98 113.10 1i7r s PHE 22 Ca 0.00 -0.13 -0.20 0.00 -0.60 0.00 0.00 56.93 56.01 1i7r s PHE 22 Cb 0.00 -0.56 -0.03 0.00 0.51 0.00 0.00 43.02 42.94 1i7r s PHE 22 CO 0.00 -0.16 0.59 -1.17 0.70 0.00 0.00 175.22 175.17 1i7r s LEU 23 N 0.92 4.13 0.08 -0.37 2.96 -0.01 -1.51 118.68 124.88 1i7r s LEU 23 Ca -0.11 0.75 0.04 0.00 -0.22 0.00 0.00 54.13 54.59 1i7r s LEU 23 Cb -0.14 -2.81 -0.04 0.00 0.50 0.00 0.00 46.19 43.70 1i7r s LEU 23 CO -0.00 -0.25 0.04 0.20 -1.32 0.00 0.00 176.35 175.01 1i7r s ASN 24 N 1.24 5.27 -0.22 3.68 0.01 0.36 -2.22 114.94 123.05 1i7r s ASN 24 Ca 0.26 -0.09 -0.02 0.00 -0.71 0.00 0.00 52.86 52.30 1i7r s ASN 24 Cb -0.16 -1.34 0.07 0.00 0.41 0.00 0.00 41.25 40.23 1i7r s ASN 24 CO 0.10 0.18 0.02 0.00 -1.51 0.00 0.00 177.10 175.89 1i7r s TYR 26 N 1.72 3.26 -0.13 0.00 5.04 0.04 -1.58 117.35 125.70 1i7r s TYR 26 Ca -0.01 0.22 -0.01 0.00 -2.44 0.00 0.00 57.07 54.84 1i7r s TYR 26 Cb -0.18 -2.38 -0.02 0.00 0.35 0.00 0.00 41.96 39.74 1i7r s TYR 26 CO -0.10 -0.08 -0.11 0.14 -1.34 0.00 0.00 175.55 174.06 1i7r s VAL 27 N 1.54 3.26 0.25 3.14 -7.23 -0.66 -2.12 120.40 118.57 1i7r s VAL 27 Ca 0.09 -0.60 -0.11 0.00 -1.81 0.00 0.00 61.98 59.56 1i7r s VAL 27 Cb -0.15 -2.37 -0.01 0.00 0.56 0.00 0.00 36.38 34.41 1i7r s VAL 27 CO 0.08 0.53 0.44 -0.94 -0.31 0.00 0.00 175.10 174.90 1i7r s SER 28 N 0.22 0.01 -1.06 4.85 1.04 -0.99 -0.80 113.70 116.97 1i7r s SER 28 Ca -0.07 -1.03 0.00 0.00 0.48 0.00 0.00 55.95 55.33 1i7r s SER 28 Cb -0.15 0.57 0.00 0.00 0.10 0.00 0.00 66.02 66.54 1i7r s SER 28 CO 0.05 -1.13 0.00 0.61 0.98 0.00 0.00 173.24 173.75 1i7r n GLY 29 N -0.38 1.13 3.87 7.32 0.00 -0.42 -0.39 105.19 116.32 1i7r n GLY 29 Ca -0.01 -0.40 -0.27 0.00 0.00 0.00 0.00 46.02 45.34 1i7r n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1i7r s PHE 30 N -2.28 3.35 -0.27 1.61 -0.71 -1.21 -4.35 117.98 114.10 1i7r s PHE 30 Ca 0.00 0.09 -0.23 0.00 -1.04 0.00 0.00 56.93 55.75 1i7r s PHE 30 Cb 0.00 -1.62 0.07 0.00 -1.21 0.00 0.00 43.02 40.26 1i7r s PHE 30 CO 0.00 0.53 0.72 -1.58 -1.34 0.00 0.00 175.22 173.55 1i7r s HIS 31 N -1.67 -0.85 0.00 3.49 2.46 -0.62 -1.22 115.29 116.88 1i7r s HIS 31 Ca 0.33 1.96 0.00 0.00 0.47 0.00 0.00 55.06 57.82 1i7r s HIS 31 Cb -0.11 0.36 0.00 0.00 -0.13 0.00 0.00 32.58 32.70 1i7r s HIS 31 CO 0.26 -0.41 0.00 -0.35 -2.47 0.00 0.00 174.74 171.77 1i7r n PRO 32 N 3.09 -0.42 0.16 2.88 -0.04 -1.26 -0.40 135.00 139.01 1i7r n PRO 32 Ca -0.15 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.38 1i7r n PRO 32 Cb 0.56 0.00 0.08 0.00 -0.04 0.00 0.00 33.50 34.10 1i7r n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1i7r h SER 33 N -0.52 0.00 -3.38 3.54 4.64 -2.00 -3.46 113.55 112.38 1i7r h SER 33 Ca 0.00 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.79 1i7r h SER 33 Cb 0.00 0.00 0.07 0.00 -0.31 0.00 0.00 62.40 62.16 1i7r h SER 33 CO 0.00 0.23 0.80 -1.81 -0.87 0.00 0.00 176.83 175.18 1i7r s ASP 34 N -6.18 6.57 -0.18 4.97 1.11 -1.26 -4.99 116.67 116.70 1i7r s ASP 34 Ca 0.04 2.76 -0.27 0.00 0.18 0.00 0.00 52.55 55.25 1i7r s ASP 34 Cb 0.07 -2.63 0.07 0.00 1.07 0.00 0.00 42.92 41.50 1i7r s ASP 34 CO 0.72 -0.76 0.72 -0.51 1.18 0.00 0.00 175.17 176.52 1i7r s ILE 35 N -0.03 0.00 -0.18 0.77 2.07 -1.26 -4.65 121.20 117.92 1i7r s ILE 35 Ca 0.60 0.00 -0.04 0.00 -1.41 0.00 0.00 60.65 59.80 1i7r s ILE 35 Cb -0.44 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.13 1i7r s ILE 35 CO 0.45 0.00 -0.02 -1.61 -1.91 0.00 0.00 174.94 171.85 1i7r s GLU 36 N -0.26 3.63 -0.12 3.50 2.02 0.17 -4.97 118.70 122.67 1i7r s GLU 36 Ca -0.04 -0.52 -0.00 0.00 0.02 0.00 0.00 54.97 54.42 1i7r s GLU 36 Cb -0.03 -3.02 0.02 0.00 0.10 0.00 0.00 34.13 31.21 1i7r s GLU 36 CO 0.04 0.09 -0.10 0.08 0.02 0.00 0.00 175.26 175.39 1i7r s VAL 37 N 0.79 1.19 0.09 2.63 1.01 -1.26 -0.36 120.40 124.49 1i7r s VAL 37 Ca -0.00 -0.40 0.09 0.00 0.00 0.00 0.00 61.98 61.67 1i7r s VAL 37 Cb -0.14 -1.18 -0.03 0.00 0.00 0.00 0.00 36.38 35.02 1i7r s VAL 37 CO 0.02 0.39 -0.24 -1.81 0.00 0.00 0.00 175.10 173.46 1i7r s ASP 38 N 1.64 2.90 -0.12 3.32 1.01 0.11 -4.98 116.67 120.55 1i7r s ASP 38 Ca 0.05 -0.67 -0.04 0.00 0.71 0.00 0.00 52.55 52.60 1i7r s ASP 38 Cb -0.13 -0.20 -0.03 0.00 1.01 0.00 0.00 42.92 43.57 1i7r s ASP 38 CO -0.09 0.15 0.01 -0.76 0.21 0.00 0.00 175.17 174.69 1i7r s LEU 39 N -1.75 3.58 0.04 1.23 1.43 -1.26 -0.82 118.68 121.13 1i7r s LEU 39 Ca 0.10 0.08 0.09 0.00 -1.03 0.00 0.00 54.13 53.37 1i7r s LEU 39 Cb -0.10 -1.85 -0.03 0.00 0.03 0.00 0.00 46.19 44.24 1i7r s LEU 39 CO 0.04 0.29 -0.26 -0.76 0.23 0.00 0.00 176.35 175.89 1i7r s LEU 40 N -0.33 2.15 -0.28 1.79 1.43 -0.11 -0.59 118.68 122.74 1i7r s LEU 40 Ca 0.07 -0.56 0.03 0.00 -1.03 0.00 0.00 54.13 52.63 1i7r s LEU 40 Cb -0.12 -1.25 0.07 0.00 0.03 0.00 0.00 46.19 44.91 1i7r s LEU 40 CO 0.02 0.26 -0.07 -0.75 0.23 0.00 0.00 176.35 176.03 1i7r s LYS 41 N -1.14 2.11 -1.30 1.70 2.20 0.55 -2.30 119.74 121.57 1i7r s LYS 41 Ca 0.11 -1.45 -0.03 0.00 -0.36 0.00 0.00 55.97 54.25 1i7r s LYS 41 Cb -0.10 -2.97 -0.00 0.00 -1.51 0.00 0.00 37.83 33.25 1i7r s LYS 41 CO 0.02 -0.65 0.67 0.09 -0.36 0.00 0.00 175.35 175.12 1i7r n ASN 42 N 4.41 -1.66 0.00 1.43 3.02 0.60 -1.73 115.26 121.33 1i7r n ASN 42 Ca -0.11 -0.87 0.00 0.00 -0.03 0.00 0.00 54.58 53.57 1i7r n ASN 42 Cb 0.42 -3.85 0.00 0.00 -0.61 0.00 0.00 39.78 35.74 1i7r n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i7r n GLY 43 N -1.65 3.05 3.83 7.41 0.00 -1.26 -5.03 105.19 111.54 1i7r n GLY 43 Ca -0.27 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.39 1i7r n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1i7r s GLU 44 N -0.15 3.29 0.01 1.61 2.12 -0.71 -5.01 118.70 119.87 1i7r s GLU 44 Ca 0.00 -0.26 -0.30 0.00 0.36 0.00 0.00 54.97 54.76 1i7r s GLU 44 Cb 0.00 -3.05 -0.07 0.00 0.26 0.00 0.00 34.13 31.27 1i7r s GLU 44 CO 0.00 0.73 1.65 0.50 -0.54 0.00 0.00 175.26 177.60 1i7r s ARG 45 N -1.21 4.20 0.36 4.30 3.52 -1.26 -0.33 118.95 128.52 1i7r s ARG 45 Ca 0.17 2.26 -0.26 0.00 -0.13 0.00 0.00 55.73 57.77 1i7r s ARG 45 Cb -0.12 -3.78 -0.09 0.00 -1.56 0.00 0.00 34.95 29.40 1i7r s ARG 45 CO 0.07 -0.77 1.09 0.42 -0.81 0.00 0.00 175.30 175.30 1i7r s ILE 46 N 3.25 3.52 -0.13 4.11 1.01 0.24 -4.91 121.20 128.29 1i7r s ILE 46 Ca 0.74 1.30 0.07 0.00 0.00 0.00 0.00 60.65 62.76 1i7r s ILE 46 Cb -0.37 -3.74 -0.23 0.00 0.01 0.00 0.00 42.46 38.13 1i7r s ILE 46 CO 0.31 0.14 0.33 -1.84 0.00 0.00 0.00 174.94 173.89 1i7r n GLU 47 N 0.38 0.68 -2.48 2.79 0.28 -1.26 -4.59 120.64 116.44 1i7r n GLU 47 Ca 0.03 0.20 -0.43 0.00 -0.16 0.00 0.00 57.16 56.80 1i7r n GLU 47 Cb 0.47 -1.67 0.00 0.00 1.43 0.00 0.00 31.44 31.67 1i7r n GLU 47 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 1i7r n LYS 48 N -3.13 3.42 -4.98 3.44 4.01 -1.26 -4.94 118.16 114.72 1i7r n LYS 48 Ca -0.28 -3.50 -0.32 0.00 -0.51 0.00 0.00 58.31 53.69 1i7r n LYS 48 Cb 1.07 -3.05 -0.15 0.00 -0.51 0.00 0.00 35.03 32.38 1i7r n LYS 48 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1i7r s VAL 49 N 1.39 2.61 0.37 -0.18 1.01 -1.26 -4.65 120.40 119.68 1i7r s VAL 49 Ca 0.43 -0.83 0.08 0.00 0.00 0.00 0.00 61.98 61.66 1i7r s VAL 49 Cb 0.06 -2.05 -0.05 0.00 0.00 0.00 0.00 36.38 34.33 1i7r s VAL 49 CO -0.00 0.54 0.09 -1.61 0.00 0.00 0.00 175.10 174.13 1i7r s GLU 50 N 0.29 2.18 0.03 2.72 2.02 -0.74 -4.95 118.70 120.26 1i7r s GLU 50 Ca -0.13 -1.76 -0.14 0.00 0.02 0.00 0.00 54.97 52.96 1i7r s GLU 50 Cb -0.17 -1.98 0.02 0.00 0.10 0.00 0.00 34.13 32.10 1i7r s GLU 50 CO 0.07 0.04 0.30 -3.38 0.02 0.00 0.00 175.26 172.30 1i7r s HIS 51 N -2.54 -0.11 1.07 1.61 -3.43 -1.26 -0.93 115.29 109.71 1i7r s HIS 51 Ca 0.37 0.00 -0.14 0.00 -0.80 0.00 0.00 55.06 54.49 1i7r s HIS 51 Cb 0.01 0.09 0.22 0.00 -1.43 0.00 0.00 32.58 31.47 1i7r s HIS 51 CO 0.21 -0.48 1.09 -1.54 -2.00 0.00 0.00 174.74 172.02 1i7r s SER 52 N -1.95 2.03 0.01 7.38 1.04 0.13 -4.97 113.70 117.37 1i7r s SER 52 Ca -0.06 1.03 -0.26 0.00 0.48 0.00 0.00 55.95 57.13 1i7r s SER 52 Cb -0.02 -1.59 -0.04 0.00 0.10 0.00 0.00 66.02 64.47 1i7r s SER 52 CO -0.02 -3.48 0.81 -1.81 0.98 0.00 0.00 173.24 169.72 1i7r s ASP 53 N -3.54 7.21 0.07 7.02 1.01 -1.26 -4.74 116.67 122.45 1i7r s ASP 53 Ca 0.67 1.46 -0.37 0.00 0.71 0.00 0.00 52.55 55.02 1i7r s ASP 53 Cb -0.17 -2.49 -0.18 0.00 1.01 0.00 0.00 42.92 41.10 1i7r s ASP 53 CO 0.57 -0.09 1.19 -0.11 0.21 0.00 0.00 175.17 176.95 1i7r n LEU 54 N 3.31 0.92 -4.03 1.23 7.94 -1.26 -4.96 117.00 120.15 1i7r n LEU 54 Ca 0.00 1.14 -0.11 0.00 -1.11 0.00 0.00 56.01 55.93 1i7r n LEU 54 Cb 0.51 -1.09 -0.05 0.00 0.53 0.00 0.00 43.42 43.32 1i7r n LEU 54 CO 0.49 -1.46 0.14 -0.55 -1.11 0.00 0.00 177.39 174.89 1i7r s SER 55 N 0.20 0.14 0.08 1.96 0.15 -1.25 -5.07 113.70 109.91 1i7r s SER 55 Ca 0.85 -1.10 -0.11 0.00 0.70 0.00 0.00 55.95 56.29 1i7r s SER 55 Cb -1.06 0.59 0.01 0.00 -1.71 0.00 0.00 66.02 63.85 1i7r s SER 55 CO 0.51 -1.16 0.24 0.72 1.20 0.00 0.00 173.24 174.75 1i7r s PHE 56 N -3.78 0.05 0.83 3.44 -0.71 -1.26 -2.19 117.98 114.36 1i7r s PHE 56 Ca 0.26 -0.39 -0.07 0.00 -1.04 0.00 0.00 56.93 55.69 1i7r s PHE 56 Cb 0.00 0.01 0.17 0.00 -1.21 0.00 0.00 43.02 41.99 1i7r s PHE 56 CO 0.12 -0.54 1.14 -1.12 -1.34 0.00 0.00 175.22 173.48 1i7r s SER 57 N -2.62 3.75 0.59 1.98 0.01 -0.36 -4.94 113.70 112.11 1i7r s SER 57 Ca 0.02 -0.17 0.37 0.00 1.31 0.00 0.00 55.95 57.48 1i7r s SER 57 Cb 0.03 -0.03 1.76 0.00 0.21 0.00 0.00 66.02 67.99 1i7r s SER 57 CO -0.09 -2.28 2.14 0.11 0.41 0.00 0.00 173.24 173.52 1i7r h LYS 58 N -1.02 0.00 -0.35 12.44 1.79 -2.03 -1.40 116.57 126.00 1i7r h LYS 58 Ca -0.39 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.08 1i7r h LYS 58 Cb 1.25 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.90 1i7r h LYS 58 CO 0.37 0.02 0.00 -0.40 -1.08 0.00 0.00 179.45 178.36 1i7r n ASP 59 N -3.16 1.94 0.00 0.86 5.75 -1.26 -4.91 116.55 115.77 1i7r n ASP 59 Ca -0.01 -1.98 0.00 0.00 -0.01 0.00 0.00 54.79 52.79 1i7r n ASP 59 Cb 0.21 -0.24 0.00 0.00 -1.03 0.00 0.00 41.12 40.07 1i7r n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1i7r n TRP 60 N 0.55 0.00 -2.18 2.11 7.02 -0.53 -5.04 117.44 119.38 1i7r n TRP 60 Ca 0.12 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.26 1i7r n TRP 60 Cb 0.31 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.20 1i7r n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1i7r s SER 61 N -3.60 5.74 0.48 -0.99 1.04 -1.26 -4.67 113.70 110.44 1i7r s SER 61 Ca 0.00 2.03 -0.03 0.00 0.48 0.00 0.00 55.95 58.43 1i7r s SER 61 Cb 0.00 -2.56 -0.02 0.00 0.10 0.00 0.00 66.02 63.54 1i7r s SER 61 CO 0.00 -1.20 0.75 -0.36 0.98 0.00 0.00 173.24 173.41 1i7r s PHE 62 N -2.03 3.40 -0.14 5.02 0.40 -0.36 -1.22 117.98 123.05 1i7r s PHE 62 Ca 0.69 0.56 -0.16 0.00 -0.60 0.00 0.00 56.93 57.42 1i7r s PHE 62 Cb -0.20 -2.35 0.04 0.00 0.51 0.00 0.00 43.02 41.02 1i7r s PHE 62 CO 0.30 -0.37 0.43 1.52 0.70 0.00 0.00 175.22 177.80 1i7r s TYR 63 N -2.69 -0.44 0.02 0.36 -0.85 -0.93 -1.30 117.35 111.51 1i7r s TYR 63 Ca 0.48 1.03 -0.03 0.00 -0.52 0.00 0.00 57.07 58.03 1i7r s TYR 63 Cb -0.10 0.17 -0.01 0.00 0.38 0.00 0.00 41.96 42.39 1i7r s TYR 63 CO 0.42 -0.27 0.04 -0.51 -1.52 0.00 0.00 175.55 173.71 1i7r s LEU 64 N -0.06 1.95 -0.19 -3.49 1.43 0.02 -3.76 118.68 114.58 1i7r s LEU 64 Ca -0.02 -0.40 -0.02 0.00 -1.03 0.00 0.00 54.13 52.66 1i7r s LEU 64 Cb -0.03 0.36 -0.00 0.00 0.03 0.00 0.00 46.19 46.55 1i7r s LEU 64 CO 0.02 -0.35 -0.11 -0.22 0.23 0.00 0.00 176.35 175.92 1i7r s LEU 65 N -1.51 2.65 -0.07 1.79 2.96 -1.26 -1.65 118.68 121.59 1i7r s LEU 65 Ca -0.14 -0.44 -0.01 0.00 -0.22 0.00 0.00 54.13 53.32 1i7r s LEU 65 Cb -0.08 -1.64 -0.03 0.00 0.50 0.00 0.00 46.19 44.94 1i7r s LEU 65 CO -0.00 0.03 -0.00 -0.31 -1.32 0.00 0.00 176.35 174.75 1i7r s TYR 66 N 1.13 3.13 0.06 5.38 1.51 -0.62 -0.70 117.35 127.25 1i7r s TYR 66 Ca 0.01 0.16 -0.22 0.00 -1.01 0.00 0.00 57.07 56.01 1i7r s TYR 66 Cb -0.14 -1.76 0.05 0.00 -0.11 0.00 0.00 41.96 39.99 1i7r s TYR 66 CO -0.03 0.46 0.53 1.52 -1.11 0.00 0.00 175.55 176.91 1i7r s TYR 67 N -0.91 -0.43 0.02 2.71 -0.85 -0.11 -1.30 117.35 116.49 1i7r s TYR 67 Ca 0.14 0.43 -0.15 0.00 -0.52 0.00 0.00 57.07 56.98 1i7r s TYR 67 Cb -0.11 0.36 0.02 0.00 0.38 0.00 0.00 41.96 42.61 1i7r s TYR 67 CO 0.03 -0.67 0.32 -0.08 -1.52 0.00 0.00 175.55 173.63 1i7r s THR 68 N -2.65 0.07 0.23 -3.49 -1.32 -0.94 -1.78 115.64 105.75 1i7r s THR 68 Ca -0.04 -0.58 -0.30 0.00 -1.21 0.00 0.00 61.69 59.56 1i7r s THR 68 Cb -0.00 -0.82 -0.09 0.00 -1.51 0.00 0.00 72.50 70.08 1i7r s THR 68 CO -0.03 -0.32 1.23 -1.61 -2.21 0.00 0.00 174.62 171.68 1i7r s GLU 69 N -2.06 4.46 0.11 7.08 2.02 -1.26 -0.83 118.70 128.23 1i7r s GLU 69 Ca -0.08 1.98 -0.17 0.00 0.02 0.00 0.00 54.97 56.71 1i7r s GLU 69 Cb -0.02 -3.19 0.04 0.00 0.10 0.00 0.00 34.13 31.06 1i7r s GLU 69 CO -0.00 -0.10 0.43 -0.59 0.02 0.00 0.00 175.26 175.02 1i7r s PHE 70 N -0.38 -0.26 -0.33 1.61 -0.71 -0.51 -4.86 117.98 112.54 1i7r s PHE 70 Ca 0.52 0.03 0.03 0.00 -1.04 0.00 0.00 56.93 56.47 1i7r s PHE 70 Cb -0.35 0.28 0.10 0.00 -1.21 0.00 0.00 43.02 41.84 1i7r s PHE 70 CO 0.41 -0.69 0.05 0.99 -1.34 0.00 0.00 175.22 174.64 1i7r s THR 71 N -3.46 2.02 0.77 -4.49 2.01 -1.26 -0.02 115.64 111.21 1i7r s THR 71 Ca 0.01 -2.15 -0.14 0.00 0.31 0.00 0.00 61.69 59.72 1i7r s THR 71 Cb 0.01 -2.49 0.06 0.00 0.01 0.00 0.00 72.50 70.10 1i7r s THR 71 CO -0.10 -0.59 1.22 -2.16 -0.69 0.00 0.00 174.62 172.30 1i7r s PRO 72 N 1.04 1.83 0.08 4.92 0.04 -1.26 -4.77 135.00 136.88 1i7r s PRO 72 Ca 0.10 1.80 0.00 0.00 0.04 0.00 0.00 61.00 62.95 1i7r s PRO 72 Cb -0.19 -1.79 -0.04 0.00 0.04 0.00 0.00 34.50 32.52 1i7r s PRO 72 CO -0.11 -2.08 -0.03 0.99 0.04 0.00 0.00 177.00 175.81 1i7r s THR 73 N -2.01 0.39 0.14 1.26 2.01 -1.26 -1.66 115.64 114.51 1i7r s THR 73 Ca 0.75 -1.87 -0.18 0.00 0.31 0.00 0.00 61.69 60.69 1i7r s THR 73 Cb -0.30 -1.65 0.01 0.00 0.01 0.00 0.00 72.50 70.56 1i7r s THR 73 CO 0.48 -0.88 1.71 -0.33 -0.69 0.00 0.00 174.62 174.91 1i7r h GLU 74 N 3.04 0.08 0.04 4.92 5.08 -1.98 -3.31 114.58 122.44 1i7r h GLU 74 Ca -0.35 -0.00 -0.26 0.00 -1.00 0.00 0.00 59.36 57.75 1i7r h GLU 74 Cb 1.16 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 30.36 1i7r h GLU 74 CO 0.65 0.05 -1.34 1.57 -1.00 0.00 0.00 179.01 178.94 1i7r h LYS 75 N 0.08 0.08 -6.85 2.33 2.10 -2.02 -3.47 116.57 108.82 1i7r h LYS 75 Ca 0.13 -0.13 -0.52 0.00 -2.00 0.00 0.00 60.65 58.13 1i7r h LYS 75 Cb 0.18 0.05 0.05 0.00 -0.90 0.00 0.00 32.23 31.61 1i7r h LYS 75 CO -0.23 0.91 0.59 -0.51 -2.00 0.00 0.00 179.45 178.21 1i7r s ASP 76 N -6.64 6.92 -0.07 7.07 1.01 -1.25 -5.02 116.67 118.69 1i7r s ASP 76 Ca -0.03 2.56 0.03 0.00 0.71 0.00 0.00 52.55 55.81 1i7r s ASP 76 Cb 0.08 -2.64 -0.02 0.00 1.01 0.00 0.00 42.92 41.35 1i7r s ASP 76 CO 0.83 -0.42 -0.13 -1.61 0.21 0.00 0.00 175.17 174.05 1i7r s GLU 77 N -1.59 2.72 0.18 8.23 2.02 -1.26 -4.78 118.70 124.21 1i7r s GLU 77 Ca 0.48 -0.68 0.09 0.00 0.02 0.00 0.00 54.97 54.88 1i7r s GLU 77 Cb -0.37 -2.45 -0.04 0.00 0.10 0.00 0.00 34.13 31.36 1i7r s GLU 77 CO 0.49 0.54 -0.18 0.71 0.02 0.00 0.00 175.26 176.84 1i7r s TYR 78 N -0.50 1.86 0.18 1.61 2.02 -1.26 -0.29 117.35 120.96 1i7r s TYR 78 Ca 0.07 -0.47 -0.19 0.00 -0.37 0.00 0.00 57.07 56.11 1i7r s TYR 78 Cb -0.12 -0.91 0.04 0.00 -0.40 0.00 0.00 41.96 40.57 1i7r s TYR 78 CO 0.02 0.37 0.54 0.00 -1.57 0.00 0.00 175.55 174.90 1i7r s ALA 79 N -2.18 -1.12 -0.17 3.71 0.00 -0.97 -1.39 121.76 119.64 1i7r s ALA 79 Ca 0.18 -0.03 -0.01 0.00 0.00 0.00 0.00 51.96 52.10 1i7r s ALA 79 Cb -0.05 0.84 -0.00 0.00 0.00 0.00 0.00 23.12 23.91 1i7r s ALA 79 CO 0.07 -0.79 -0.13 0.00 0.00 0.00 0.00 175.76 174.91 1i7r s ARG 81 N 0.98 3.05 -0.02 0.00 3.52 0.00 -1.04 118.95 125.43 1i7r s ARG 81 Ca -0.02 -0.86 0.05 0.00 -0.13 0.00 0.00 55.73 54.77 1i7r s ARG 81 Cb -0.15 -3.15 -0.03 0.00 -1.56 0.00 0.00 34.95 30.07 1i7r s ARG 81 CO -0.02 -0.38 -0.17 0.08 -0.81 0.00 0.00 175.30 174.00 1i7r s VAL 82 N 1.42 2.83 -0.01 7.11 1.01 -0.50 -0.71 120.40 131.55 1i7r s VAL 82 Ca 0.02 -0.90 0.04 0.00 0.00 0.00 0.00 61.98 61.14 1i7r s VAL 82 Cb -0.16 -2.11 -0.01 0.00 0.00 0.00 0.00 36.38 34.09 1i7r s VAL 82 CO -0.01 0.52 -0.14 0.21 0.00 0.00 0.00 175.10 175.68 1i7r s ASN 83 N -0.89 1.70 0.15 3.32 2.47 0.51 -1.72 114.94 120.47 1i7r s ASN 83 Ca 0.12 -0.26 -0.18 0.00 0.42 0.00 0.00 52.86 52.96 1i7r s ASN 83 Cb -0.10 -0.19 0.04 0.00 -1.45 0.00 0.00 41.25 39.55 1i7r s ASN 83 CO 0.02 0.18 0.48 -2.28 -3.72 0.00 0.00 177.10 171.77 1i7r s HIS 84 N -0.34 -0.28 0.53 0.43 2.46 -1.26 -0.66 115.29 116.16 1i7r s HIS 84 Ca 0.06 -0.01 0.19 0.00 0.47 0.00 0.00 55.06 55.77 1i7r s HIS 84 Cb -0.06 0.37 1.34 0.00 -0.13 0.00 0.00 32.58 34.11 1i7r s HIS 84 CO -0.01 -0.78 2.12 -0.39 -2.47 0.00 0.00 174.74 173.21 1i7r h VAL 85 N 2.23 0.90 0.00 0.89 -1.51 -1.95 -1.71 116.25 115.09 1i7r h VAL 85 Ca -0.33 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.14 1i7r h VAL 85 Cb 1.27 0.94 0.00 0.00 -2.13 0.00 0.00 31.29 31.37 1i7r h VAL 85 CO 0.43 0.00 0.00 0.35 -1.23 0.00 0.00 177.57 177.12 1i7r n THR 86 N -4.44 0.00 -4.73 7.19 -2.24 -1.26 -4.79 114.28 104.01 1i7r n THR 86 Ca -0.00 0.00 -0.33 0.00 -2.27 0.00 0.00 64.05 61.45 1i7r n THR 86 Cb 0.21 -0.62 -0.15 0.00 -2.10 0.00 0.00 70.33 67.67 1i7r n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1i7r s LEU 87 N -2.00 2.58 0.20 3.22 1.43 -0.64 -4.99 118.68 118.47 1i7r s LEU 87 Ca 0.36 -0.39 -0.06 0.00 -1.03 0.00 0.00 54.13 53.00 1i7r s LEU 87 Cb 0.17 -1.58 0.12 0.00 0.03 0.00 0.00 46.19 44.93 1i7r s LEU 87 CO 0.28 0.14 1.60 0.77 0.23 0.00 0.00 176.35 179.37 1i7r h SER 88 N 6.91 0.88 -3.40 2.29 4.64 -1.86 -3.45 113.55 119.56 1i7r h SER 88 Ca -0.27 -0.32 -0.42 0.00 -0.47 0.00 0.00 61.79 60.31 1i7r h SER 88 Cb 1.21 -0.24 -0.14 0.00 -0.31 0.00 0.00 62.40 62.92 1i7r h SER 88 CO 0.55 1.06 -0.70 -1.10 -0.87 0.00 0.00 176.83 175.77 1i7r s GLN 89 N -4.65 1.33 0.16 4.77 -1.52 -1.26 -5.11 119.66 113.39 1i7r s GLN 89 Ca -0.10 -1.63 -0.32 0.00 -1.95 0.00 0.00 55.36 51.36 1i7r s GLN 89 Cb 0.13 -0.95 -0.12 0.00 -0.22 0.00 0.00 33.01 31.85 1i7r s GLN 89 CO 0.85 0.08 1.72 -2.30 -0.25 0.00 0.00 175.29 175.39 1i7r n PRO 90 N -0.40 2.57 -3.30 2.91 -0.02 -1.26 -4.92 135.00 130.57 1i7r n PRO 90 Ca -0.07 0.93 -0.38 0.00 -2.02 0.00 0.00 63.50 61.96 1i7r n PRO 90 Cb 0.62 -2.77 -0.06 0.00 -0.02 0.00 0.00 33.50 31.27 1i7r n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1i7r s LYS 91 N 1.66 4.28 -0.14 -0.52 2.47 -0.70 -4.93 119.74 121.86 1i7r s LYS 91 Ca 0.79 0.54 0.01 0.00 -1.56 0.00 0.00 55.97 55.74 1i7r s LYS 91 Cb -0.56 -3.38 -0.00 0.00 -1.46 0.00 0.00 37.83 32.43 1i7r s LYS 91 CO 0.36 0.29 -0.17 0.42 0.16 0.00 0.00 175.35 176.41 1i7r s ILE 92 N 0.16 2.57 -0.11 5.43 1.01 -1.26 -1.41 121.20 127.58 1i7r s ILE 92 Ca 0.27 -0.81 0.03 0.00 0.00 0.00 0.00 60.65 60.14 1i7r s ILE 92 Cb -0.16 -2.07 -0.00 0.00 0.01 0.00 0.00 42.46 40.24 1i7r s ILE 92 CO 0.13 0.53 -0.22 -0.69 0.00 0.00 0.00 174.94 174.69 1i7r s VAL 93 N 0.68 2.22 0.11 2.92 1.01 -0.21 -4.98 120.40 122.15 1i7r s VAL 93 Ca -0.08 -0.95 -0.20 0.00 0.00 0.00 0.00 61.98 60.74 1i7r s VAL 93 Cb -0.16 -1.87 -0.07 0.00 0.00 0.00 0.00 36.38 34.28 1i7r s VAL 93 CO 0.02 0.55 0.62 -0.54 0.00 0.00 0.00 175.10 175.75 1i7r s LYS 94 N 0.45 4.26 0.12 2.72 1.02 -1.26 -0.16 119.74 126.90 1i7r s LYS 94 Ca -0.15 0.81 -0.30 0.00 0.02 0.00 0.00 55.97 56.35 1i7r s LYS 94 Cb -0.17 -3.19 -0.07 0.00 -0.52 0.00 0.00 37.83 33.88 1i7r s LYS 94 CO 0.06 0.59 1.20 -0.46 -0.92 0.00 0.00 175.35 175.82 1i7r s TRP 95 N -1.18 3.44 -0.09 3.18 -0.00 -0.48 -4.90 118.94 118.90 1i7r s TRP 95 Ca 0.32 1.36 0.03 0.00 -0.00 0.00 0.00 56.10 57.81 1i7r s TRP 95 Cb -0.20 -3.42 0.01 0.00 -0.00 0.00 0.00 33.47 29.86 1i7r s TRP 95 CO 0.21 -1.23 -0.17 0.34 -0.00 0.00 0.00 176.95 176.09 1i7r s ASP 96 N 0.57 2.37 0.12 5.86 3.68 -1.26 -4.78 116.67 123.24 1i7r s ASP 96 Ca 0.56 -0.42 0.19 0.00 2.13 0.00 0.00 52.55 55.01 1i7r s ASP 96 Cb -0.31 -1.08 0.80 0.00 -1.45 0.00 0.00 42.92 40.88 1i7r s ASP 96 CO 0.33 0.07 1.59 -2.11 0.13 0.00 0.00 175.17 175.18 1i7r n ARG 97 N 3.81 0.09 -0.66 4.34 1.85 -1.26 -2.56 116.66 122.27 1i7r n ARG 97 Ca -0.21 0.32 0.08 0.00 -1.00 0.00 0.00 57.85 57.05 1i7r n ARG 97 Cb 0.52 -1.68 0.35 0.00 -1.05 0.00 0.00 32.46 30.60 1i7r n ARG 97 CO 0.00 0.00 0.00 -3.47 -0.01 0.00 0.00 177.63 174.15 1i7r n ASP 98 N -1.85 4.86 0.00 2.89 -0.08 -1.26 -4.84 116.55 116.27 1i7r n ASP 98 Ca 0.03 -2.71 0.00 0.00 -1.51 0.00 0.00 54.79 50.60 1i7r n ASP 98 Cb 0.21 -0.59 0.00 0.00 2.34 0.00 0.00 41.12 43.07 1i7r n ASP 98 CO 0.00 0.00 0.00 0.23 0.12 0.00 0.00 177.20 177.55