#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i1f s ILE 1 N 0.00 2.27 -0.30 2.02 1.01 -1.26 -4.99 121.20 119.95 1i1f s ILE 1 Ca 0.00 0.22 -0.01 0.00 0.00 0.00 0.00 60.65 60.86 1i1f s ILE 1 Cb 0.00 -3.12 0.13 0.00 0.01 0.00 0.00 42.46 39.48 1i1f s ILE 1 CO 0.00 0.01 0.25 -1.10 0.00 0.00 0.00 174.94 174.11 1i1f s GLN 2 N -2.67 0.33 -0.10 2.79 -0.21 -1.26 -4.32 119.66 114.22 1i1f s GLN 2 Ca 0.66 -0.37 -0.02 0.00 0.02 0.00 0.00 55.36 55.64 1i1f s GLN 2 Cb -0.40 -0.83 -0.03 0.00 1.00 0.00 0.00 33.01 32.75 1i1f s GLN 2 CO 0.49 -1.05 -0.00 1.03 -2.12 0.00 0.00 175.29 173.63 1i1f s ARG 3 N 2.14 3.16 0.15 2.91 0.52 -0.21 -4.93 118.95 122.70 1i1f s ARG 3 Ca 0.10 -0.42 -0.18 0.00 -0.52 0.00 0.00 55.73 54.71 1i1f s ARG 3 Cb -0.15 -2.84 -0.07 0.00 0.52 0.00 0.00 34.95 32.41 1i1f s ARG 3 CO -0.30 0.60 0.63 -0.08 0.02 0.00 0.00 175.30 176.17 1i1f s THR 4 N -0.60 4.69 0.18 0.02 -1.32 -1.26 -1.87 115.64 115.49 1i1f s THR 4 Ca 0.10 1.15 -0.30 0.00 -1.21 0.00 0.00 61.69 61.43 1i1f s THR 4 Cb -0.12 -3.85 -0.08 0.00 -1.51 0.00 0.00 72.50 66.94 1i1f s THR 4 CO 0.02 0.33 1.28 -2.16 -2.21 0.00 0.00 174.62 171.88 1i1f s PRO 5 N -1.68 4.41 0.27 7.08 0.05 -1.26 -4.21 135.00 139.66 1i1f s PRO 5 Ca 0.37 1.99 -0.21 0.00 0.05 0.00 0.00 61.00 63.20 1i1f s PRO 5 Cb -0.17 -3.22 -0.09 0.00 0.05 0.00 0.00 34.50 31.07 1i1f s PRO 5 CO 0.20 -0.22 0.81 0.15 0.05 0.00 0.00 177.00 177.99 1i1f s LYS 6 N -0.02 4.34 -0.15 4.56 1.02 0.12 -4.88 119.74 124.74 1i1f s LYS 6 Ca 0.56 1.02 -0.00 0.00 0.02 0.00 0.00 55.97 57.57 1i1f s LYS 6 Cb -0.35 -2.79 0.03 0.00 -0.52 0.00 0.00 37.83 34.21 1i1f s LYS 6 CO 0.37 0.32 -0.07 0.42 -0.92 0.00 0.00 175.35 175.46 1i1f s ILE 7 N -1.62 1.17 -0.14 2.17 1.01 -1.26 -1.85 121.20 120.68 1i1f s ILE 7 Ca 0.47 -0.54 0.00 0.00 0.00 0.00 0.00 60.65 60.58 1i1f s ILE 7 Cb -0.16 -1.26 -0.01 0.00 0.01 0.00 0.00 42.46 41.04 1i1f s ILE 7 CO 0.21 0.25 -0.14 -1.10 0.00 0.00 0.00 174.94 174.16 1i1f s GLN 8 N 1.63 3.30 -0.20 2.79 -0.21 -0.04 -4.95 119.66 121.97 1i1f s GLN 8 Ca 0.02 -0.72 -0.01 0.00 0.02 0.00 0.00 55.36 54.68 1i1f s GLN 8 Cb -0.14 -2.62 0.01 0.00 1.00 0.00 0.00 33.01 31.26 1i1f s GLN 8 CO -0.08 0.12 -0.13 0.08 -2.12 0.00 0.00 175.29 173.16 1i1f s VAL 9 N 0.57 2.59 0.22 1.09 1.01 -1.26 -0.00 120.40 124.62 1i1f s VAL 9 Ca -0.09 -0.82 -0.21 0.00 0.00 0.00 0.00 61.98 60.86 1i1f s VAL 9 Cb -0.16 -2.16 0.04 0.00 0.00 0.00 0.00 36.38 34.10 1i1f s VAL 9 CO 0.03 0.45 0.64 -0.72 0.00 0.00 0.00 175.10 175.50 1i1f s TYR 10 N 1.35 -0.29 0.11 5.22 1.13 -0.85 -4.65 117.35 119.37 1i1f s TYR 10 Ca 0.04 -0.06 0.02 0.00 -1.41 0.00 0.00 57.07 55.66 1i1f s TYR 10 Cb -0.14 0.60 -0.04 0.00 -1.10 0.00 0.00 41.96 41.28 1i1f s TYR 10 CO -0.09 -1.05 0.23 -1.54 -2.51 0.00 0.00 175.55 170.60 1i1f s SER 11 N -2.85 6.23 0.16 -0.18 1.04 -1.26 0.14 113.70 116.97 1i1f s SER 11 Ca 0.07 0.18 -0.11 0.00 0.48 0.00 0.00 55.95 56.58 1i1f s SER 11 Cb -0.03 -1.87 0.01 0.00 0.10 0.00 0.00 66.02 64.23 1i1f s SER 11 CO -0.02 0.11 1.57 -0.09 0.98 0.00 0.00 173.24 175.79 1i1f h ARG 12 N 2.64 0.97 -6.05 4.02 2.43 -1.64 -3.44 114.38 113.32 1i1f h ARG 12 Ca -0.47 -0.38 -0.57 0.00 -0.81 0.00 0.00 59.98 57.76 1i1f h ARG 12 Cb 1.18 -0.05 -0.15 0.00 -0.42 0.00 0.00 29.97 30.53 1i1f h ARG 12 CO 0.71 1.05 -0.76 -1.01 -1.51 0.00 0.00 179.97 178.46 1i1f s HIS 13 N -4.78 2.11 0.27 2.20 3.76 -1.26 -5.04 115.29 112.54 1i1f s HIS 13 Ca -0.12 -0.40 -0.28 0.00 -0.15 0.00 0.00 55.06 54.11 1i1f s HIS 13 Cb 0.12 -0.94 -0.15 0.00 1.11 0.00 0.00 32.58 32.72 1i1f s HIS 13 CO 0.86 0.59 0.94 -2.30 -0.85 0.00 0.00 174.74 173.97 1i1f n PRO 14 N -0.45 1.12 -2.62 8.40 -0.02 -1.26 -4.88 135.00 135.30 1i1f n PRO 14 Ca -0.07 0.39 -0.41 0.00 -2.02 0.00 0.00 63.50 61.39 1i1f n PRO 14 Cb 0.60 -1.71 -0.04 0.00 -0.02 0.00 0.00 33.50 32.33 1i1f n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1i1f s ALA 15 N -1.00 3.30 -0.18 3.55 0.00 -1.26 -5.03 121.76 121.14 1i1f s ALA 15 Ca 0.60 0.69 -0.05 0.00 0.00 0.00 0.00 51.96 53.20 1i1f s ALA 15 Cb -0.75 -3.33 0.06 0.00 0.00 0.00 0.00 23.12 19.11 1i1f s ALA 15 CO 0.59 -0.15 0.09 -1.21 0.00 0.00 0.00 175.76 175.08 1i1f s GLU 16 N 0.05 0.09 0.09 0.00 2.02 -1.26 -5.10 118.70 114.59 1i1f s GLU 16 Ca 0.49 -0.12 -0.35 0.00 0.02 0.00 0.00 54.97 55.01 1i1f s GLU 16 Cb -0.26 -1.79 -0.14 0.00 0.10 0.00 0.00 34.13 32.04 1i1f s GLU 16 CO 0.31 -0.70 1.56 0.09 0.02 0.00 0.00 175.26 176.55 1i1f n ASN 17 N 5.27 2.74 0.00 -0.19 3.02 -1.26 -0.85 115.26 123.99 1i1f n ASN 17 Ca -0.07 1.08 0.00 0.00 -0.03 0.00 0.00 54.58 55.56 1i1f n ASN 17 Cb 0.48 -1.35 0.00 0.00 -0.61 0.00 0.00 39.78 38.31 1i1f n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i1f n GLY 18 N 3.35 2.75 3.72 7.41 0.00 -0.52 -4.98 105.19 116.92 1i1f n GLY 18 Ca 0.18 -0.41 -0.39 0.00 0.00 0.00 0.00 46.02 45.41 1i1f n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1i1f s LYS 19 N 0.00 4.36 0.57 1.61 1.02 -0.03 -4.92 119.74 122.35 1i1f s LYS 19 Ca 0.00 0.60 -0.20 0.00 0.02 0.00 0.00 55.97 56.40 1i1f s LYS 19 Cb 0.00 -3.43 -0.04 0.00 -0.52 0.00 0.00 37.83 33.84 1i1f s LYS 19 CO 0.00 0.15 1.22 -1.54 -0.92 0.00 0.00 175.35 174.26 1i1f s SER 20 N 0.60 5.36 0.00 2.83 1.04 -1.26 -3.98 113.70 118.29 1i1f s SER 20 Ca 0.30 2.42 0.00 0.00 0.48 0.00 0.00 55.95 59.15 1i1f s SER 20 Cb -0.16 -2.60 0.00 0.00 0.10 0.00 0.00 66.02 63.36 1i1f s SER 20 CO 0.13 -1.48 0.00 -3.20 0.98 0.00 0.00 173.24 169.68 1i1f n ASN 21 N -1.34 0.00 -4.01 7.02 2.85 0.32 -4.95 115.26 115.15 1i1f n ASN 21 Ca 0.12 -0.76 -0.28 0.00 -0.11 0.00 0.00 54.58 53.55 1i1f n ASN 21 Cb 0.49 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.34 1i1f n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1i1f s PHE 22 N -5.67 1.90 -0.13 1.20 0.40 -1.26 0.12 117.98 114.54 1i1f s PHE 22 Ca 0.00 -0.96 -0.25 0.00 -0.60 0.00 0.00 56.93 55.11 1i1f s PHE 22 Cb 0.00 -1.42 -0.02 0.00 0.51 0.00 0.00 43.02 42.09 1i1f s PHE 22 CO 0.00 -0.54 0.82 -1.17 0.70 0.00 0.00 175.22 175.03 1i1f s LEU 23 N 1.30 4.23 0.18 -0.37 2.96 0.79 -1.44 118.68 126.33 1i1f s LEU 23 Ca -0.01 1.24 0.09 0.00 -0.22 0.00 0.00 54.13 55.23 1i1f s LEU 23 Cb -0.14 -3.25 -0.04 0.00 0.50 0.00 0.00 46.19 43.26 1i1f s LEU 23 CO -0.06 -0.33 -0.09 0.20 -1.32 0.00 0.00 176.35 174.75 1i1f s ASN 24 N 1.06 4.25 -0.25 3.68 0.01 0.37 -1.88 114.94 122.18 1i1f s ASN 24 Ca 0.40 -0.58 -0.03 0.00 -0.71 0.00 0.00 52.86 51.93 1i1f s ASN 24 Cb -0.17 -0.72 0.09 0.00 0.41 0.00 0.00 41.25 40.85 1i1f s ASN 24 CO 0.15 0.10 0.10 0.00 -1.51 0.00 0.00 177.10 175.94 1i1f s TYR 26 N 1.99 3.34 -0.13 0.00 5.04 1.00 -1.27 117.35 127.32 1i1f s TYR 26 Ca 0.06 0.77 0.01 0.00 -2.44 0.00 0.00 57.07 55.47 1i1f s TYR 26 Cb -0.16 -2.72 -0.01 0.00 0.35 0.00 0.00 41.96 39.42 1i1f s TYR 26 CO -0.25 -0.18 -0.16 0.14 -1.34 0.00 0.00 175.55 173.76 1i1f s VAL 27 N 1.92 2.70 0.18 3.14 -7.23 -0.79 -0.86 120.40 119.45 1i1f s VAL 27 Ca 0.24 -0.78 -0.07 0.00 -1.81 0.00 0.00 61.98 59.56 1i1f s VAL 27 Cb -0.16 -2.11 -0.02 0.00 0.56 0.00 0.00 36.38 34.65 1i1f s VAL 27 CO 0.09 0.53 0.26 -0.94 -0.31 0.00 0.00 175.10 174.73 1i1f s SER 28 N 0.46 0.07 -1.91 4.85 1.04 -0.77 -0.78 113.70 116.66 1i1f s SER 28 Ca -0.12 -1.02 0.00 0.00 0.48 0.00 0.00 55.95 55.29 1i1f s SER 28 Cb -0.16 0.43 0.00 0.00 0.10 0.00 0.00 66.02 66.39 1i1f s SER 28 CO 0.05 -0.90 0.00 0.61 0.98 0.00 0.00 173.24 173.98 1i1f n GLY 29 N -0.24 0.22 3.88 7.32 0.00 -0.36 0.11 105.19 116.12 1i1f n GLY 29 Ca -0.04 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.77 1i1f n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1i1f s PHE 30 N -2.96 3.00 -0.28 1.61 -0.71 -1.18 -4.23 117.98 113.22 1i1f s PHE 30 Ca 0.00 -0.25 -0.20 0.00 -1.04 0.00 0.00 56.93 55.45 1i1f s PHE 30 Cb 0.00 -1.76 0.12 0.00 -1.21 0.00 0.00 43.02 40.17 1i1f s PHE 30 CO 0.00 0.21 0.94 -1.58 -1.34 0.00 0.00 175.22 173.46 1i1f s HIS 31 N -2.24 -0.61 0.84 3.49 2.46 -0.78 -0.51 115.29 117.93 1i1f s HIS 31 Ca 0.40 1.32 -0.14 0.00 0.47 0.00 0.00 55.06 57.11 1i1f s HIS 31 Cb -0.07 0.39 0.20 0.00 -0.13 0.00 0.00 32.58 32.97 1i1f s HIS 31 CO 0.27 -0.30 0.88 -0.35 -2.47 0.00 0.00 174.74 172.77 1i1f n PRO 32 N 3.18 -1.96 0.00 2.88 -0.04 -1.26 -1.05 135.00 136.75 1i1f n PRO 32 Ca -0.16 -1.38 0.14 0.00 -0.04 0.00 0.00 63.50 62.05 1i1f n PRO 32 Cb 0.57 -1.13 0.77 0.00 -0.04 0.00 0.00 33.50 33.67 1i1f n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1i1f n SER 33 N -4.10 0.00 -4.61 3.54 3.41 -1.26 -4.78 113.62 105.82 1i1f n SER 33 Ca 0.12 -0.55 -0.43 0.00 -0.26 0.00 0.00 58.87 57.75 1i1f n SER 33 Cb 0.43 -0.12 -0.02 0.00 -0.26 0.00 0.00 64.21 64.24 1i1f n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1i1f s ASP 34 N -2.25 6.57 -0.06 4.04 1.11 -1.26 -4.99 116.67 119.83 1i1f s ASP 34 Ca 0.35 0.88 -0.06 0.00 0.18 0.00 0.00 52.55 53.90 1i1f s ASP 34 Cb 0.19 -2.54 0.02 0.00 1.07 0.00 0.00 42.92 41.65 1i1f s ASP 34 CO 0.36 -1.22 0.18 -0.51 1.18 0.00 0.00 175.17 175.16 1i1f s ILE 35 N 4.68 0.01 -0.29 0.77 2.07 -1.26 -4.57 121.20 122.61 1i1f s ILE 35 Ca 0.55 -0.06 -0.10 0.00 -1.41 0.00 0.00 60.65 59.63 1i1f s ILE 35 Cb -0.13 -0.28 -0.03 0.00 0.13 0.00 0.00 42.46 42.16 1i1f s ILE 35 CO 0.28 -0.03 0.15 -1.61 -1.91 0.00 0.00 174.94 171.81 1i1f s GLU 36 N -0.04 3.60 -0.09 3.50 2.02 0.60 -4.95 118.70 123.35 1i1f s GLU 36 Ca -0.01 -0.54 0.02 0.00 0.02 0.00 0.00 54.97 54.45 1i1f s GLU 36 Cb -0.02 -3.55 0.01 0.00 0.10 0.00 0.00 34.13 30.67 1i1f s GLU 36 CO 0.00 -0.30 -0.14 0.08 0.02 0.00 0.00 175.26 174.93 1i1f s VAL 37 N 1.66 1.32 0.03 2.63 1.01 -1.26 0.17 120.40 125.96 1i1f s VAL 37 Ca 0.06 -0.56 0.01 0.00 0.00 0.00 0.00 61.98 61.49 1i1f s VAL 37 Cb -0.16 -1.21 -0.02 0.00 0.00 0.00 0.00 36.38 34.99 1i1f s VAL 37 CO 0.07 0.40 -0.05 -1.81 0.00 0.00 0.00 175.10 173.72 1i1f s ASP 38 N 0.83 0.48 -0.12 3.32 1.01 -0.76 -5.01 116.67 116.42 1i1f s ASP 38 Ca -0.11 -0.56 -0.01 0.00 0.71 0.00 0.00 52.55 52.58 1i1f s ASP 38 Cb -0.15 0.08 -0.03 0.00 1.01 0.00 0.00 42.92 43.83 1i1f s ASP 38 CO 0.02 -0.29 -0.06 -0.76 0.21 0.00 0.00 175.17 174.28 1i1f s LEU 39 N -1.63 3.15 0.28 1.23 1.43 -1.26 -0.27 118.68 121.61 1i1f s LEU 39 Ca -0.12 -0.11 0.11 0.00 -1.03 0.00 0.00 54.13 52.98 1i1f s LEU 39 Cb -0.09 -1.72 -0.05 0.00 0.03 0.00 0.00 46.19 44.36 1i1f s LEU 39 CO -0.01 0.24 -0.13 -0.76 0.23 0.00 0.00 176.35 175.92 1i1f s LEU 40 N -0.10 2.79 -0.26 1.79 1.43 0.68 0.13 118.68 125.14 1i1f s LEU 40 Ca 0.01 -0.93 -0.02 0.00 -1.03 0.00 0.00 54.13 52.17 1i1f s LEU 40 Cb -0.13 -1.28 0.08 0.00 0.03 0.00 0.00 46.19 44.89 1i1f s LEU 40 CO 0.03 0.00 0.06 -0.75 0.23 0.00 0.00 176.35 175.92 1i1f s LYS 41 N -3.57 0.74 -1.34 1.70 2.20 0.16 -2.58 119.74 117.05 1i1f s LYS 41 Ca 0.31 -0.78 -0.07 0.00 -0.36 0.00 0.00 55.97 55.07 1i1f s LYS 41 Cb -0.05 -2.05 0.02 0.00 -1.51 0.00 0.00 37.83 34.24 1i1f s LYS 41 CO 0.17 -0.82 1.08 0.09 -0.36 0.00 0.00 175.35 175.50 1i1f n ASN 42 N 4.93 -4.65 0.00 1.43 3.02 0.28 -1.49 115.26 118.79 1i1f n ASN 42 Ca -0.06 -0.61 0.00 0.00 -0.03 0.00 0.00 54.58 53.88 1i1f n ASN 42 Cb 0.44 -4.83 0.00 0.00 -0.61 0.00 0.00 39.78 34.78 1i1f n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i1f n GLY 43 N -1.71 2.99 3.78 7.41 0.00 -1.26 -5.01 105.19 111.39 1i1f n GLY 43 Ca -0.09 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.54 1i1f n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1i1f s GLU 44 N -0.10 4.56 0.09 1.61 2.12 -0.55 -4.94 118.70 121.48 1i1f s GLU 44 Ca 0.00 1.16 -0.31 0.00 0.36 0.00 0.00 54.97 56.18 1i1f s GLU 44 Cb 0.00 -3.21 -0.07 0.00 0.26 0.00 0.00 34.13 31.11 1i1f s GLU 44 CO 0.00 0.54 1.31 0.50 -0.54 0.00 0.00 175.26 177.07 1i1f s ARG 45 N -1.26 4.37 -0.48 4.30 3.52 -1.26 0.37 118.95 128.51 1i1f s ARG 45 Ca 0.37 1.93 -0.27 0.00 -0.13 0.00 0.00 55.73 57.63 1i1f s ARG 45 Cb -0.23 -3.31 0.03 0.00 -1.56 0.00 0.00 34.95 29.89 1i1f s ARG 45 CO 0.26 -0.36 1.06 0.42 -0.81 0.00 0.00 175.30 175.86 1i1f s ILE 46 N 1.14 4.30 0.08 4.11 1.01 0.34 -4.88 121.20 127.29 1i1f s ILE 46 Ca 0.62 0.98 -0.21 0.00 0.00 0.00 0.00 60.65 62.04 1i1f s ILE 46 Cb -0.33 -4.55 -0.11 0.00 0.01 0.00 0.00 42.46 37.47 1i1f s ILE 46 CO 0.30 -0.98 1.59 -0.33 0.00 0.00 0.00 174.94 175.52 1i1f h GLU 47 N 9.21 0.22 -3.83 2.79 3.07 -1.93 -3.34 114.58 120.76 1i1f h GLU 47 Ca -0.24 -0.05 -0.65 0.00 -0.50 0.00 0.00 59.36 57.93 1i1f h GLU 47 Cb 1.07 -0.03 0.00 0.00 -0.84 0.00 0.00 28.75 28.94 1i1f h GLU 47 CO 1.09 0.34 3.05 1.63 -1.40 0.00 0.00 179.01 183.72 1i1f n LYS 48 N -4.86 2.64 -4.90 2.33 5.02 -1.26 -4.90 118.16 112.24 1i1f n LYS 48 Ca -0.05 -2.21 -0.33 0.00 -2.02 0.00 0.00 58.31 53.70 1i1f n LYS 48 Cb 0.14 -3.01 -0.13 0.00 -0.02 0.00 0.00 35.03 32.01 1i1f n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1i1f s VAL 49 N 3.41 3.01 0.46 -0.18 1.01 -1.26 -4.68 120.40 122.17 1i1f s VAL 49 Ca 0.53 -0.74 0.06 0.00 0.00 0.00 0.00 61.98 61.84 1i1f s VAL 49 Cb 0.14 -2.18 -0.02 0.00 0.00 0.00 0.00 36.38 34.32 1i1f s VAL 49 CO -0.03 0.58 0.23 -1.61 0.00 0.00 0.00 175.10 174.27 1i1f s GLU 50 N -0.58 2.25 0.03 2.72 2.02 -0.62 -4.95 118.70 119.58 1i1f s GLU 50 Ca 0.08 -1.95 -0.17 0.00 0.02 0.00 0.00 54.97 52.96 1i1f s GLU 50 Cb -0.11 -1.98 0.03 0.00 0.10 0.00 0.00 34.13 32.17 1i1f s GLU 50 CO 0.01 -0.29 0.38 -3.38 0.02 0.00 0.00 175.26 172.00 1i1f s HIS 51 N -2.67 -0.22 1.05 1.61 -3.43 -1.26 -1.99 115.29 108.38 1i1f s HIS 51 Ca 0.35 0.18 -0.14 0.00 -0.80 0.00 0.00 55.06 54.65 1i1f s HIS 51 Cb 0.02 0.17 0.21 0.00 -1.43 0.00 0.00 32.58 31.55 1i1f s HIS 51 CO 0.20 -0.53 1.10 -1.54 -2.00 0.00 0.00 174.74 171.97 1i1f s SER 52 N -1.92 2.19 0.25 7.38 1.04 -0.18 -4.95 113.70 117.51 1i1f s SER 52 Ca -0.06 1.03 -0.23 0.00 0.48 0.00 0.00 55.95 57.16 1i1f s SER 52 Cb -0.01 -1.59 -0.09 0.00 0.10 0.00 0.00 66.02 64.43 1i1f s SER 52 CO -0.01 -3.38 0.82 -1.81 0.98 0.00 0.00 173.24 169.83 1i1f s ASP 53 N -3.58 7.24 0.10 7.02 1.01 -1.26 -4.74 116.67 122.46 1i1f s ASP 53 Ca 0.67 1.63 -0.32 0.00 0.71 0.00 0.00 52.55 55.24 1i1f s ASP 53 Cb -0.16 -2.50 -0.11 0.00 1.01 0.00 0.00 42.92 41.16 1i1f s ASP 53 CO 0.57 0.03 1.81 -0.11 0.21 0.00 0.00 175.17 177.68 1i1f n LEU 54 N 0.85 3.85 0.00 1.23 7.94 -1.26 -4.93 117.00 124.67 1i1f n LEU 54 Ca -0.01 1.00 -0.19 0.00 -1.11 0.00 0.00 56.01 55.70 1i1f n LEU 54 Cb 0.50 -1.51 -0.06 0.00 0.53 0.00 0.00 43.42 42.88 1i1f n LEU 54 CO 0.44 0.09 -0.11 -0.24 -1.11 0.00 0.00 177.39 176.46 1i1f n SER 55 N 5.44 0.29 -3.88 1.96 2.88 -1.25 -5.07 113.62 113.99 1i1f n SER 55 Ca 0.18 -2.85 -0.09 0.00 -1.33 0.00 0.00 58.87 54.78 1i1f n SER 55 Cb 0.35 1.15 -0.06 0.00 -0.75 0.00 0.00 64.21 64.90 1i1f n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1i1f s PHE 56 N -3.00 0.22 0.49 0.66 -0.12 -1.26 -3.03 117.98 111.93 1i1f s PHE 56 Ca 0.26 -0.59 -0.02 0.00 -0.05 0.00 0.00 56.93 56.53 1i1f s PHE 56 Cb 0.01 0.03 0.10 0.00 -0.63 0.00 0.00 43.02 42.53 1i1f s PHE 56 CO 0.18 -0.70 0.67 0.43 -0.05 0.00 0.00 175.22 175.75 1i1f n SER 57 N -0.19 0.69 -0.27 1.98 7.64 -0.20 -4.94 113.62 118.34 1i1f n SER 57 Ca -0.10 -1.63 0.01 0.00 1.01 0.00 0.00 58.87 58.16 1i1f n SER 57 Cb 0.63 -0.45 0.14 0.00 -1.01 0.00 0.00 64.21 63.52 1i1f n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1i1f h LYS 58 N 0.00 0.71 0.00 1.43 1.57 -2.03 -1.18 116.57 117.07 1i1f h LYS 58 Ca -0.22 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.52 1i1f h LYS 58 Cb 0.76 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.91 1i1f h LYS 58 CO 0.22 0.47 0.00 -0.40 -0.57 0.00 0.00 179.45 179.16 1i1f n ASP 59 N -4.77 0.00 0.00 0.86 5.68 -1.26 -4.89 116.55 112.17 1i1f n ASP 59 Ca 0.11 -1.54 0.00 0.00 -0.50 0.00 0.00 54.79 52.86 1i1f n ASP 59 Cb 0.24 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.22 1i1f n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1i1f n TRP 60 N -0.69 0.00 -2.63 2.11 7.02 -0.45 -5.04 117.44 117.76 1i1f n TRP 60 Ca 0.09 0.00 -0.32 0.00 -1.02 0.00 0.00 57.50 56.25 1i1f n TRP 60 Cb 0.04 0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 28.89 1i1f n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1i1f s SER 61 N -3.03 6.61 0.33 -0.99 1.04 -1.26 -4.67 113.70 111.73 1i1f s SER 61 Ca 0.00 1.40 -0.02 0.00 0.48 0.00 0.00 55.95 57.82 1i1f s SER 61 Cb 0.00 -2.44 -0.04 0.00 0.10 0.00 0.00 66.02 63.64 1i1f s SER 61 CO 0.00 -0.48 0.56 -0.36 0.98 0.00 0.00 173.24 173.94 1i1f s PHE 62 N -2.47 3.50 0.00 5.02 0.08 0.33 -1.03 117.98 123.42 1i1f s PHE 62 Ca 0.56 0.48 -0.02 0.00 0.12 0.00 0.00 56.93 58.08 1i1f s PHE 62 Cb -0.10 -1.99 -0.01 0.00 -0.57 0.00 0.00 43.02 40.35 1i1f s PHE 62 CO 0.29 0.11 0.03 1.52 -0.10 0.00 0.00 175.22 177.07 1i1f s TYR 63 N -2.26 0.08 0.06 0.36 -0.85 -1.17 -1.22 117.35 112.35 1i1f s TYR 63 Ca 0.42 -0.16 -0.05 0.00 -0.52 0.00 0.00 57.07 56.76 1i1f s TYR 63 Cb -0.10 -0.07 -0.02 0.00 0.38 0.00 0.00 41.96 42.15 1i1f s TYR 63 CO 0.35 -0.12 0.09 -0.51 -1.52 0.00 0.00 175.55 173.83 1i1f s LEU 64 N -0.70 1.91 -0.19 -3.49 1.43 0.04 -3.76 118.68 113.91 1i1f s LEU 64 Ca -0.08 -0.74 -0.00 0.00 -1.03 0.00 0.00 54.13 52.28 1i1f s LEU 64 Cb -0.05 0.62 0.01 0.00 0.03 0.00 0.00 46.19 46.80 1i1f s LEU 64 CO -0.00 -0.62 -0.16 -0.22 0.23 0.00 0.00 176.35 175.58 1i1f s LEU 65 N -2.68 2.38 -0.02 1.79 2.96 -1.26 -1.89 118.68 119.96 1i1f s LEU 65 Ca 0.03 -0.62 -0.03 0.00 -0.22 0.00 0.00 54.13 53.29 1i1f s LEU 65 Cb 0.04 -1.55 -0.04 0.00 0.50 0.00 0.00 46.19 45.15 1i1f s LEU 65 CO -0.09 -0.01 0.18 -0.31 -1.32 0.00 0.00 176.35 174.80 1i1f s TYR 66 N 1.33 3.56 0.09 5.38 1.51 -0.39 -1.01 117.35 127.81 1i1f s TYR 66 Ca 0.05 0.38 -0.21 0.00 -1.01 0.00 0.00 57.07 56.27 1i1f s TYR 66 Cb -0.14 -1.84 0.05 0.00 -0.11 0.00 0.00 41.96 39.92 1i1f s TYR 66 CO -0.10 0.65 0.51 1.52 -1.11 0.00 0.00 175.55 177.02 1i1f s TYR 67 N -1.30 -0.40 -0.09 2.71 -0.85 -0.84 -1.71 117.35 114.88 1i1f s TYR 67 Ca 0.26 0.30 -0.28 0.00 -0.52 0.00 0.00 57.07 56.83 1i1f s TYR 67 Cb -0.13 0.37 0.06 0.00 0.38 0.00 0.00 41.96 42.65 1i1f s TYR 67 CO 0.17 -0.71 0.64 -0.08 -1.52 0.00 0.00 175.55 174.05 1i1f s THR 68 N -3.08 0.01 0.21 -3.49 -1.32 -0.79 -1.59 115.64 105.60 1i1f s THR 68 Ca -0.02 -0.05 -0.30 0.00 -1.21 0.00 0.00 61.69 60.11 1i1f s THR 68 Cb -0.00 -0.94 -0.08 0.00 -1.51 0.00 0.00 72.50 69.96 1i1f s THR 68 CO -0.07 -0.03 1.08 -1.61 -2.21 0.00 0.00 174.62 171.79 1i1f s GLU 69 N -0.90 4.63 0.04 7.08 2.02 -1.26 -0.15 118.70 130.17 1i1f s GLU 69 Ca -0.09 1.72 -0.21 0.00 0.02 0.00 0.00 54.97 56.41 1i1f s GLU 69 Cb -0.02 -3.25 0.05 0.00 0.10 0.00 0.00 34.13 31.01 1i1f s GLU 69 CO 0.08 0.16 0.49 -0.59 0.02 0.00 0.00 175.26 175.41 1i1f s PHE 70 N -0.59 -0.38 -0.52 1.61 -0.71 0.33 -4.82 117.98 112.90 1i1f s PHE 70 Ca 0.47 0.43 -0.02 0.00 -1.04 0.00 0.00 56.93 56.77 1i1f s PHE 70 Cb -0.30 0.30 0.14 0.00 -1.21 0.00 0.00 43.02 41.95 1i1f s PHE 70 CO 0.36 -0.61 0.31 0.99 -1.34 0.00 0.00 175.22 174.93 1i1f s THR 71 N -2.36 3.41 0.47 -4.49 2.01 -1.26 0.12 115.64 113.54 1i1f s THR 71 Ca -0.06 -2.57 -0.23 0.00 0.31 0.00 0.00 61.69 59.14 1i1f s THR 71 Cb -0.01 -3.29 -0.09 0.00 0.01 0.00 0.00 72.50 69.12 1i1f s THR 71 CO -0.01 -0.78 1.00 -2.65 -0.69 0.00 0.00 174.62 171.48 1i1f n PRO 72 N 3.96 1.26 -4.17 4.92 -0.02 -1.26 -4.75 135.00 134.96 1i1f n PRO 72 Ca 0.03 0.46 -0.11 0.00 -2.02 0.00 0.00 63.50 61.86 1i1f n PRO 72 Cb 0.39 -2.08 -0.10 0.00 -0.02 0.00 0.00 33.50 31.69 1i1f n PRO 72 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 1i1f s THR 73 N -1.34 0.75 0.10 3.45 -1.32 -1.26 -1.45 115.64 114.57 1i1f s THR 73 Ca 0.66 -1.86 -0.23 0.00 -1.21 0.00 0.00 61.69 59.05 1i1f s THR 73 Cb -0.52 -1.59 -0.10 0.00 -1.51 0.00 0.00 72.50 68.78 1i1f s THR 73 CO 0.55 -0.80 1.71 -0.08 -2.21 0.00 0.00 174.62 173.79 1i1f h GLU 74 N 3.12 -0.11 0.07 7.08 4.81 -1.95 -3.35 114.58 124.25 1i1f h GLU 74 Ca -0.36 0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 58.88 1i1f h GLU 74 Cb 1.17 0.02 0.00 0.00 0.63 0.00 0.00 28.75 30.58 1i1f h GLU 74 CO 0.62 -0.07 -0.03 -0.22 -0.73 0.00 0.00 179.01 178.57 1i1f h LYS 75 N -0.11 -0.09 -6.65 1.92 3.64 -2.01 -3.47 116.57 109.80 1i1f h LYS 75 Ca 0.03 0.01 -0.58 0.00 -1.27 0.00 0.00 60.65 58.84 1i1f h LYS 75 Cb 0.15 0.02 0.10 0.00 -0.41 0.00 0.00 32.23 32.09 1i1f h LYS 75 CO -0.08 0.33 0.44 -0.25 -2.27 0.00 0.00 179.45 177.62 1i1f n ASP 76 N -4.92 2.40 -4.39 4.20 8.00 -1.26 -5.02 116.55 115.56 1i1f n ASP 76 Ca -0.08 1.19 -0.34 0.00 0.71 0.00 0.00 54.79 56.27 1i1f n ASP 76 Cb 0.24 -1.42 -0.14 0.00 -0.02 0.00 0.00 41.12 39.78 1i1f n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1i1f s GLU 77 N -1.51 3.45 0.13 -1.24 2.02 -1.26 -4.80 118.70 115.49 1i1f s GLU 77 Ca 0.59 -0.63 0.08 0.00 0.02 0.00 0.00 54.97 55.03 1i1f s GLU 77 Cb -0.62 -2.78 -0.04 0.00 0.10 0.00 0.00 34.13 30.79 1i1f s GLU 77 CO 0.59 0.13 -0.12 0.71 0.02 0.00 0.00 175.26 176.59 1i1f s TYR 78 N 0.59 2.65 0.22 1.61 2.02 -1.26 0.10 117.35 123.28 1i1f s TYR 78 Ca -0.06 -0.21 -0.12 0.00 -0.37 0.00 0.00 57.07 56.31 1i1f s TYR 78 Cb -0.15 -1.37 -0.00 0.00 -0.40 0.00 0.00 41.96 40.04 1i1f s TYR 78 CO 0.03 0.44 0.43 0.00 -1.57 0.00 0.00 175.55 174.88 1i1f s ALA 79 N -1.32 -0.26 -0.14 3.71 0.00 -1.07 0.01 121.76 122.69 1i1f s ALA 79 Ca 0.21 -0.79 0.02 0.00 0.00 0.00 0.00 51.96 51.40 1i1f s ALA 79 Cb -0.10 1.00 0.01 0.00 0.00 0.00 0.00 23.12 24.02 1i1f s ALA 79 CO 0.13 -0.79 -0.21 0.00 0.00 0.00 0.00 175.76 174.89 1i1f s ARG 81 N 0.75 3.59 -0.05 0.00 3.52 0.63 -1.43 118.95 125.95 1i1f s ARG 81 Ca -0.08 -0.53 0.05 0.00 -0.13 0.00 0.00 55.73 55.04 1i1f s ARG 81 Cb -0.16 -3.13 -0.01 0.00 -1.56 0.00 0.00 34.95 30.09 1i1f s ARG 81 CO -0.00 -0.08 -0.20 0.08 -0.81 0.00 0.00 175.30 174.29 1i1f s VAL 82 N 1.24 1.68 -0.02 7.11 1.01 -0.50 -1.82 120.40 129.10 1i1f s VAL 82 Ca 0.04 -0.86 0.05 0.00 0.00 0.00 0.00 61.98 61.21 1i1f s VAL 82 Cb -0.15 -1.44 -0.01 0.00 0.00 0.00 0.00 36.38 34.79 1i1f s VAL 82 CO 0.01 0.48 -0.17 0.21 0.00 0.00 0.00 175.10 175.63 1i1f s ASN 83 N -0.01 2.03 0.07 3.32 2.47 0.13 -1.56 114.94 121.39 1i1f s ASN 83 Ca -0.05 -0.32 -0.20 0.00 0.42 0.00 0.00 52.86 52.71 1i1f s ASN 83 Cb -0.13 -0.34 0.05 0.00 -1.45 0.00 0.00 41.25 39.38 1i1f s ASN 83 CO 0.03 0.19 0.48 -2.28 -3.72 0.00 0.00 177.10 171.80 1i1f s HIS 84 N -0.25 -0.35 0.29 0.43 5.65 -1.26 -0.29 115.29 119.51 1i1f s HIS 84 Ca 0.03 0.28 0.04 0.00 0.25 0.00 0.00 55.06 55.67 1i1f s HIS 84 Cb -0.08 0.32 0.74 0.00 -1.18 0.00 0.00 32.58 32.38 1i1f s HIS 84 CO 0.00 -0.66 1.71 -0.39 -0.65 0.00 0.00 174.74 174.75 1i1f h VAL 85 N 2.67 0.51 0.00 0.89 -1.51 -1.95 -1.03 116.25 115.82 1i1f h VAL 85 Ca -0.32 -0.15 0.00 0.00 -1.23 0.00 0.00 66.70 65.00 1i1f h VAL 85 Cb 1.23 0.02 0.00 0.00 -2.13 0.00 0.00 31.29 30.41 1i1f h VAL 85 CO 0.43 0.08 0.00 0.35 -1.23 0.00 0.00 177.57 177.20 1i1f n THR 86 N -5.00 0.74 -4.41 7.19 -2.24 -1.26 -4.68 114.28 104.63 1i1f n THR 86 Ca 0.23 0.19 -0.34 0.00 -2.27 0.00 0.00 64.05 61.85 1i1f n THR 86 Cb 0.65 -1.04 -0.13 0.00 -2.10 0.00 0.00 70.33 67.72 1i1f n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1i1f s LEU 87 N -2.53 3.05 0.15 3.22 1.43 -0.39 -4.97 118.68 118.63 1i1f s LEU 87 Ca 0.09 -0.23 -0.15 0.00 -1.03 0.00 0.00 54.13 52.81 1i1f s LEU 87 Cb 0.06 -1.73 0.02 0.00 0.03 0.00 0.00 46.19 44.57 1i1f s LEU 87 CO 0.14 0.13 1.75 0.77 0.23 0.00 0.00 176.35 179.36 1i1f h SER 88 N 6.98 0.57 -5.35 2.29 4.64 -1.85 -3.44 113.55 117.39 1i1f h SER 88 Ca -0.31 -0.11 -0.15 0.00 -0.47 0.00 0.00 61.79 60.75 1i1f h SER 88 Cb 1.19 -0.15 -0.15 0.00 -0.31 0.00 0.00 62.40 62.99 1i1f h SER 88 CO 0.60 0.52 -0.59 0.00 -0.87 0.00 0.00 176.83 176.49 1i1f s GLN 89 N -5.80 0.90 -0.08 4.77 -2.07 -1.26 -5.11 119.66 111.01 1i1f s GLN 89 Ca -0.13 -1.33 -0.37 0.00 -1.82 0.00 0.00 55.36 51.71 1i1f s GLN 89 Cb 0.11 0.26 -0.15 0.00 -1.09 0.00 0.00 33.01 32.14 1i1f s GLN 89 CO 0.75 -0.26 1.63 -2.30 -1.32 0.00 0.00 175.29 173.80 1i1f n PRO 90 N -0.07 1.49 -2.96 9.60 -0.02 -1.26 -4.94 135.00 136.84 1i1f n PRO 90 Ca -0.08 0.54 -0.38 0.00 -2.02 0.00 0.00 63.50 61.56 1i1f n PRO 90 Cb 0.63 -2.26 -0.06 0.00 -0.02 0.00 0.00 33.50 31.79 1i1f n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1i1f s LYS 91 N 2.42 4.53 -0.10 -0.52 2.47 -0.60 -4.87 119.74 123.06 1i1f s LYS 91 Ca 0.91 1.15 0.02 0.00 -1.56 0.00 0.00 55.97 56.48 1i1f s LYS 91 Cb -0.91 -3.11 0.02 0.00 -1.46 0.00 0.00 37.83 32.37 1i1f s LYS 91 CO 0.54 0.48 -0.14 0.42 0.16 0.00 0.00 175.35 176.81 1i1f s ILE 92 N -1.31 1.42 -0.15 5.43 1.01 -1.26 -1.40 121.20 124.93 1i1f s ILE 92 Ca 0.40 -0.59 0.02 0.00 0.00 0.00 0.00 60.65 60.47 1i1f s ILE 92 Cb -0.21 -1.30 0.02 0.00 0.01 0.00 0.00 42.46 40.97 1i1f s ILE 92 CO 0.25 0.42 -0.19 -0.69 0.00 0.00 0.00 174.94 174.73 1i1f s VAL 93 N 1.01 1.94 0.11 2.92 1.01 -0.51 -4.97 120.40 121.90 1i1f s VAL 93 Ca -0.06 -0.88 -0.20 0.00 0.00 0.00 0.00 61.98 60.84 1i1f s VAL 93 Cb -0.15 -1.74 -0.07 0.00 0.00 0.00 0.00 36.38 34.42 1i1f s VAL 93 CO -0.02 0.52 0.61 -0.54 0.00 0.00 0.00 175.10 175.68 1i1f s LYS 94 N 1.12 4.24 0.42 2.72 1.02 -1.26 -0.11 119.74 127.89 1i1f s LYS 94 Ca -0.00 0.79 -0.25 0.00 0.02 0.00 0.00 55.97 56.52 1i1f s LYS 94 Cb -0.14 -3.18 -0.08 0.00 -0.52 0.00 0.00 37.83 33.91 1i1f s LYS 94 CO -0.08 0.59 1.29 -0.46 -0.92 0.00 0.00 175.35 175.77 1i1f s TRP 95 N -1.19 2.78 -0.23 3.18 -0.00 0.10 -4.94 118.94 118.64 1i1f s TRP 95 Ca 0.32 1.42 -0.03 0.00 -0.00 0.00 0.00 56.10 57.81 1i1f s TRP 95 Cb -0.19 -3.64 0.08 0.00 -0.00 0.00 0.00 33.47 29.71 1i1f s TRP 95 CO 0.20 -2.08 0.08 0.34 -0.00 0.00 0.00 176.95 175.49 1i1f s ASP 96 N -0.84 3.13 0.33 5.86 -1.08 -1.26 -4.83 116.67 117.98 1i1f s ASP 96 Ca 0.59 -1.03 0.07 0.00 -0.52 0.00 0.00 52.55 51.66 1i1f s ASP 96 Cb -0.37 -0.52 0.92 0.00 -1.46 0.00 0.00 42.92 41.49 1i1f s ASP 96 CO 0.47 -0.36 1.57 0.03 0.52 0.00 0.00 175.17 177.40 1i1f h ARG 97 N 8.28 0.00 -0.06 4.34 3.08 -1.94 1.35 114.38 129.44 1i1f h ARG 97 Ca -0.16 -0.00 -0.16 0.00 0.07 0.00 0.00 59.98 59.73 1i1f h ARG 97 Cb 1.08 -0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.12 1i1f h ARG 97 CO 0.37 0.00 -0.67 -0.44 -1.07 0.00 0.00 179.97 178.17 1i1f h ASP 98 N 0.00 0.30 0.00 7.04 3.32 -1.99 -3.45 116.42 121.65 1i1f h ASP 98 Ca 0.67 -0.19 0.00 0.00 0.02 0.00 0.00 57.03 57.53 1i1f h ASP 98 Cb 1.52 -0.09 0.00 0.00 0.22 0.00 0.00 39.33 40.98 1i1f h ASP 98 CO -0.89 0.88 0.00 0.23 -1.72 0.00 0.00 179.24 177.74