#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i1f n ILE 1 N 0.00 1.10 -3.50 2.02 5.41 -1.26 -4.98 119.36 118.16 1i1f n ILE 1 Ca 0.00 -0.28 -0.26 0.00 1.00 0.00 0.00 62.75 63.21 1i1f n ILE 1 Cb 0.00 -0.86 -0.13 0.00 -0.71 0.00 0.00 39.64 37.93 1i1f n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 1i1f s GLN 2 N -0.59 0.27 -0.11 0.38 -0.21 -1.26 -4.26 119.66 113.88 1i1f s GLN 2 Ca 0.70 -0.56 -0.02 0.00 0.02 0.00 0.00 55.36 55.51 1i1f s GLN 2 Cb -0.82 -1.06 -0.03 0.00 1.00 0.00 0.00 33.01 32.09 1i1f s GLN 2 CO 0.54 -1.05 -0.03 1.03 -2.12 0.00 0.00 175.29 173.66 1i1f s ARG 3 N 2.01 3.18 0.16 2.91 0.52 -0.27 -4.93 118.95 122.53 1i1f s ARG 3 Ca 0.10 -0.48 -0.19 0.00 -0.52 0.00 0.00 55.73 54.65 1i1f s ARG 3 Cb -0.16 -2.79 -0.07 0.00 0.52 0.00 0.00 34.95 32.44 1i1f s ARG 3 CO -0.31 0.53 0.64 -0.08 0.02 0.00 0.00 175.30 176.11 1i1f s THR 4 N -0.43 4.67 0.17 0.02 -1.32 -1.26 -1.84 115.64 115.65 1i1f s THR 4 Ca 0.07 1.19 -0.30 0.00 -1.21 0.00 0.00 61.69 61.43 1i1f s THR 4 Cb -0.12 -3.86 -0.08 0.00 -1.51 0.00 0.00 72.50 66.92 1i1f s THR 4 CO 0.02 0.34 1.28 -2.16 -2.21 0.00 0.00 174.62 171.89 1i1f s PRO 5 N -1.67 4.41 0.22 7.08 0.04 -1.26 -4.18 135.00 139.64 1i1f s PRO 5 Ca 0.37 1.97 -0.22 0.00 0.04 0.00 0.00 61.00 63.17 1i1f s PRO 5 Cb -0.18 -3.23 -0.08 0.00 0.04 0.00 0.00 34.50 31.05 1i1f s PRO 5 CO 0.20 -0.23 0.76 0.15 0.04 0.00 0.00 177.00 177.92 1i1f s LYS 6 N 0.18 4.37 -0.15 4.56 1.02 0.16 -4.86 119.74 125.02 1i1f s LYS 6 Ca 0.57 1.00 -0.00 0.00 0.02 0.00 0.00 55.97 57.56 1i1f s LYS 6 Cb -0.35 -2.96 0.03 0.00 -0.52 0.00 0.00 37.83 34.03 1i1f s LYS 6 CO 0.35 0.43 -0.08 0.42 -0.92 0.00 0.00 175.35 175.55 1i1f s ILE 7 N -1.44 1.24 -0.12 2.17 1.01 -1.26 -2.01 121.20 120.80 1i1f s ILE 7 Ca 0.42 -0.58 0.02 0.00 0.00 0.00 0.00 60.65 60.51 1i1f s ILE 7 Cb -0.18 -1.31 -0.00 0.00 0.01 0.00 0.00 42.46 40.97 1i1f s ILE 7 CO 0.22 0.27 -0.20 -1.10 0.00 0.00 0.00 174.94 174.14 1i1f s GLN 8 N 1.60 3.16 -0.20 2.79 -0.21 -0.06 -4.96 119.66 121.78 1i1f s GLN 8 Ca 0.03 -0.81 -0.01 0.00 0.02 0.00 0.00 55.36 54.59 1i1f s GLN 8 Cb -0.14 -2.44 0.01 0.00 1.00 0.00 0.00 33.01 31.44 1i1f s GLN 8 CO -0.08 0.15 -0.14 0.08 -2.12 0.00 0.00 175.29 173.18 1i1f s VAL 9 N 0.44 2.56 0.24 1.09 1.01 -1.26 -0.07 120.40 124.40 1i1f s VAL 9 Ca -0.14 -0.79 -0.21 0.00 0.00 0.00 0.00 61.98 60.83 1i1f s VAL 9 Cb -0.17 -2.13 0.03 0.00 0.00 0.00 0.00 36.38 34.12 1i1f s VAL 9 CO 0.06 0.48 0.67 -0.72 0.00 0.00 0.00 175.10 175.59 1i1f s TYR 10 N 1.36 -0.28 0.07 5.22 1.13 -0.80 -4.57 117.35 119.48 1i1f s TYR 10 Ca 0.05 -0.10 0.02 0.00 -1.41 0.00 0.00 57.07 55.63 1i1f s TYR 10 Cb -0.14 0.64 -0.04 0.00 -1.10 0.00 0.00 41.96 41.33 1i1f s TYR 10 CO -0.09 -1.11 0.11 -1.54 -2.51 0.00 0.00 175.55 170.42 1i1f s SER 11 N -2.87 5.75 0.29 -0.18 1.04 -1.26 0.14 113.70 116.61 1i1f s SER 11 Ca 0.08 0.07 0.03 0.00 0.48 0.00 0.00 55.95 56.61 1i1f s SER 11 Cb -0.04 -1.61 0.44 0.00 0.10 0.00 0.00 66.02 64.90 1i1f s SER 11 CO 0.01 0.17 1.74 -0.09 0.98 0.00 0.00 173.24 176.04 1i1f h ARG 12 N 3.24 0.46 -5.80 4.02 2.43 -1.66 -3.44 114.38 113.63 1i1f h ARG 12 Ca -0.46 -0.17 -0.50 0.00 -0.81 0.00 0.00 59.98 58.04 1i1f h ARG 12 Cb 1.16 -0.03 -0.16 0.00 -0.42 0.00 0.00 29.97 30.52 1i1f h ARG 12 CO 0.69 0.67 -0.76 -1.01 -1.51 0.00 0.00 179.97 178.05 1i1f s HIS 13 N -4.51 1.82 0.26 2.20 3.76 -1.26 -5.04 115.29 112.52 1i1f s HIS 13 Ca -0.07 -0.50 -0.28 0.00 -0.15 0.00 0.00 55.06 54.06 1i1f s HIS 13 Cb 0.14 -0.87 -0.15 0.00 1.11 0.00 0.00 32.58 32.82 1i1f s HIS 13 CO 0.79 0.39 0.94 -2.30 -0.85 0.00 0.00 174.74 173.70 1i1f n PRO 14 N -0.11 1.10 -2.46 8.40 -0.02 -1.26 -4.88 135.00 135.77 1i1f n PRO 14 Ca -0.10 0.39 -0.42 0.00 -2.02 0.00 0.00 63.50 61.35 1i1f n PRO 14 Cb 0.59 -1.70 -0.03 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 -0.98 3.38 -0.16 3.55 0.00 -1.26 -5.03 121.76 121.26 1i1f s ALA 15 Ca 0.61 0.83 -0.04 0.00 0.00 0.00 0.00 51.96 53.36 1i1f s ALA 15 Cb -0.75 -3.40 0.06 0.00 0.00 0.00 0.00 23.12 19.02 1i1f s ALA 15 CO 0.59 -0.34 0.07 -1.21 0.00 0.00 0.00 175.76 174.87 1i1f s GLU 16 N 0.38 0.20 0.08 0.00 2.02 -1.26 -5.10 118.70 115.02 1i1f s GLU 16 Ca 0.54 -0.11 -0.35 0.00 0.02 0.00 0.00 54.97 55.07 1i1f s GLU 16 Cb -0.29 -1.75 -0.14 0.00 0.10 0.00 0.00 34.13 32.04 1i1f s GLU 16 CO 0.32 -0.62 1.57 0.09 0.02 0.00 0.00 175.26 176.64 1i1f n ASN 17 N 5.22 2.73 0.00 -0.19 3.02 -1.26 -1.03 115.26 123.75 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 0.49 -1.34 0.00 0.00 -0.61 0.00 0.00 39.78 38.32 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 3.37 2.88 3.74 7.41 0.00 -0.56 -4.99 105.19 117.04 1i1f n GLY 18 Ca 0.19 -0.62 -0.39 0.00 0.00 0.00 0.00 46.02 45.20 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 4.37 0.56 1.61 1.02 -0.20 -4.92 119.74 122.18 1i1f s LYS 19 Ca 0.00 0.77 -0.19 0.00 0.02 0.00 0.00 55.97 56.56 1i1f s LYS 19 Cb 0.00 -3.39 -0.05 0.00 -0.52 0.00 0.00 37.83 33.87 1i1f s LYS 19 CO 0.00 0.23 1.16 -1.54 -0.92 0.00 0.00 175.35 174.28 1i1f s SER 20 N 0.26 5.54 0.00 2.83 1.04 -1.26 -3.90 113.70 118.21 1i1f s SER 20 Ca 0.33 2.26 0.00 0.00 0.48 0.00 0.00 55.95 59.02 1i1f s SER 20 Cb -0.18 -2.59 0.00 0.00 0.10 0.00 0.00 66.02 63.35 1i1f s SER 20 CO 0.17 -1.35 0.00 -3.20 0.98 0.00 0.00 173.24 169.84 1i1f n ASN 21 N -1.38 0.00 -4.04 7.02 2.85 0.29 -4.96 115.26 115.03 1i1f n ASN 21 Ca 0.12 -0.71 -0.29 0.00 -0.11 0.00 0.00 54.58 53.60 1i1f n ASN 21 Cb 0.50 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.36 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 -5.13 1.99 -0.14 1.20 0.40 -1.26 0.16 117.98 115.20 1i1f s PHE 22 Ca 0.00 -0.98 -0.25 0.00 -0.60 0.00 0.00 56.93 55.10 1i1f s PHE 22 Cb 0.00 -1.45 -0.02 0.00 0.51 0.00 0.00 43.02 42.06 1i1f s PHE 22 CO 0.00 -0.52 0.81 -1.17 0.70 0.00 0.00 175.22 175.04 1i1f s LEU 23 N 1.13 4.21 0.15 -0.37 2.96 0.67 -1.52 118.68 125.92 1i1f s LEU 23 Ca -0.04 1.19 0.08 0.00 -0.22 0.00 0.00 54.13 55.15 1i1f s LEU 23 Cb -0.14 -3.22 -0.04 0.00 0.50 0.00 0.00 46.19 43.29 1i1f s LEU 23 CO -0.04 -0.34 -0.06 0.20 -1.32 0.00 0.00 176.35 174.79 1i1f s ASN 24 N 1.09 4.49 -0.26 3.68 0.01 0.38 -1.92 114.94 122.40 1i1f s ASN 24 Ca 0.39 -0.45 -0.03 0.00 -0.71 0.00 0.00 52.86 52.06 1i1f s ASN 24 Cb -0.17 -0.87 0.09 0.00 0.41 0.00 0.00 41.25 40.71 1i1f s ASN 24 CO 0.14 0.12 0.09 0.00 -1.51 0.00 0.00 177.10 175.95 1i1f s TYR 26 N 1.88 3.31 -0.13 0.00 5.04 0.90 -1.48 117.35 126.87 1i1f s TYR 26 Ca 0.06 0.61 0.00 0.00 -2.44 0.00 0.00 57.07 55.30 1i1f s TYR 26 Cb -0.17 -2.63 -0.01 0.00 0.35 0.00 0.00 41.96 39.50 1i1f s TYR 26 CO -0.23 -0.17 -0.14 0.14 -1.34 0.00 0.00 175.55 173.81 1i1f s VAL 27 N 1.88 2.98 0.16 3.14 -7.23 -0.78 -0.88 120.40 119.67 1i1f s VAL 27 Ca 0.20 -0.69 -0.08 0.00 -1.81 0.00 0.00 61.98 59.61 1i1f s VAL 27 Cb -0.15 -2.25 -0.01 0.00 0.56 0.00 0.00 36.38 34.53 1i1f s VAL 27 CO 0.09 0.52 0.25 -0.94 -0.31 0.00 0.00 175.10 174.72 1i1f s SER 28 N 0.39 0.08 -1.75 4.85 1.04 -0.85 -0.42 113.70 117.04 1i1f s SER 28 Ca -0.11 -0.95 0.00 0.00 0.48 0.00 0.00 55.95 55.37 1i1f s SER 28 Cb -0.16 0.42 0.00 0.00 0.10 0.00 0.00 66.02 66.38 1i1f s SER 28 CO 0.05 -0.88 0.00 0.61 0.98 0.00 0.00 173.24 174.01 1i1f n GLY 29 N -0.21 0.29 3.89 7.32 0.00 -0.45 0.40 105.19 116.44 1i1f n GLY 29 Ca -0.06 -0.09 -0.20 0.00 0.00 0.00 0.00 46.02 45.66 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 -2.87 2.97 -0.29 1.61 -0.71 -1.17 -4.23 117.98 113.29 1i1f s PHE 30 Ca 0.00 -0.27 -0.18 0.00 -1.04 0.00 0.00 56.93 55.44 1i1f s PHE 30 Cb 0.00 -1.85 0.13 0.00 -1.21 0.00 0.00 43.02 40.09 1i1f s PHE 30 CO 0.00 0.13 0.95 -1.58 -1.34 0.00 0.00 175.22 173.38 1i1f s HIS 31 N -2.26 -0.61 0.73 3.49 2.46 -0.77 -0.51 115.29 117.82 1i1f s HIS 31 Ca 0.42 1.26 -0.12 0.00 0.47 0.00 0.00 55.06 57.09 1i1f s HIS 31 Cb -0.07 0.38 0.17 0.00 -0.13 0.00 0.00 32.58 32.94 1i1f s HIS 31 CO 0.28 -0.30 0.82 -0.35 -2.47 0.00 0.00 174.74 172.71 1i1f n PRO 32 N 3.50 -1.56 0.00 2.88 -0.04 -1.26 -1.11 135.00 137.40 1i1f n PRO 32 Ca -0.18 -1.28 0.15 0.00 -0.04 0.00 0.00 63.50 62.16 1i1f n PRO 32 Cb 0.57 -0.99 0.88 0.00 -0.04 0.00 0.00 33.50 33.92 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 -3.87 0.00 -4.62 3.54 3.41 -1.26 -4.78 113.62 106.04 1i1f n SER 33 Ca 0.11 -0.79 -0.43 0.00 -0.26 0.00 0.00 58.87 57.50 1i1f n SER 33 Cb 0.39 -0.06 -0.02 0.00 -0.26 0.00 0.00 64.21 64.25 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 -2.12 6.52 -0.06 4.04 1.11 -1.26 -4.99 116.67 119.90 1i1f s ASP 34 Ca 0.42 1.11 -0.09 0.00 0.18 0.00 0.00 52.55 54.18 1i1f s ASP 34 Cb 0.21 -2.54 0.02 0.00 1.07 0.00 0.00 42.92 41.68 1i1f s ASP 34 CO 0.38 -1.23 0.23 -0.51 1.18 0.00 0.00 175.17 175.21 1i1f s ILE 35 N 4.86 0.02 -0.30 0.77 2.07 -1.26 -4.59 121.20 122.77 1i1f s ILE 35 Ca 0.60 -0.18 -0.09 0.00 -1.41 0.00 0.00 60.65 59.56 1i1f s ILE 35 Cb -0.16 -0.38 -0.01 0.00 0.13 0.00 0.00 42.46 42.03 1i1f s ILE 35 CO 0.27 -0.10 0.14 -1.61 -1.91 0.00 0.00 174.94 171.74 1i1f s GLU 36 N -0.32 3.40 -0.08 3.50 2.02 0.57 -4.96 118.70 122.83 1i1f s GLU 36 Ca -0.04 -0.67 0.02 0.00 0.02 0.00 0.00 54.97 54.29 1i1f s GLU 36 Cb -0.03 -3.54 0.01 0.00 0.10 0.00 0.00 34.13 30.68 1i1f s GLU 36 CO 0.01 -0.38 -0.14 0.08 0.02 0.00 0.00 175.26 174.85 1i1f s VAL 37 N 1.62 1.29 0.02 2.63 1.01 -1.26 -0.16 120.40 125.55 1i1f s VAL 37 Ca 0.05 -0.55 0.00 0.00 0.00 0.00 0.00 61.98 61.48 1i1f s VAL 37 Cb -0.17 -1.18 -0.02 0.00 0.00 0.00 0.00 36.38 35.01 1i1f s VAL 37 CO 0.06 0.39 -0.03 -1.81 0.00 0.00 0.00 175.10 173.71 1i1f s ASP 38 N 0.77 0.26 -0.13 3.32 1.01 -0.75 -5.01 116.67 116.13 1i1f s ASP 38 Ca -0.12 -0.47 -0.03 0.00 0.71 0.00 0.00 52.55 52.64 1i1f s ASP 38 Cb -0.16 0.09 -0.03 0.00 1.01 0.00 0.00 42.92 43.84 1i1f s ASP 38 CO 0.02 -0.28 -0.04 -0.76 0.21 0.00 0.00 175.17 174.33 1i1f s LEU 39 N -1.38 3.29 0.28 1.23 1.43 -1.26 -0.37 118.68 121.90 1i1f s LEU 39 Ca -0.15 -0.07 0.11 0.00 -1.03 0.00 0.00 54.13 52.99 1i1f s LEU 39 Cb -0.09 -1.77 -0.05 0.00 0.03 0.00 0.00 46.19 44.31 1i1f s LEU 39 CO -0.01 0.24 -0.09 -0.76 0.23 0.00 0.00 176.35 175.96 1i1f s LEU 40 N -0.04 2.90 -0.22 1.79 1.43 0.64 0.11 118.68 125.29 1i1f s LEU 40 Ca 0.01 -0.86 -0.02 0.00 -1.03 0.00 0.00 54.13 52.24 1i1f s LEU 40 Cb -0.13 -1.40 0.07 0.00 0.03 0.00 0.00 46.19 44.76 1i1f s LEU 40 CO 0.03 -0.01 0.03 -0.75 0.23 0.00 0.00 176.35 175.87 1i1f s LYS 41 N -3.60 0.87 -1.38 1.70 2.20 0.19 -2.63 119.74 117.09 1i1f s LYS 41 Ca 0.31 -0.64 -0.05 0.00 -0.36 0.00 0.00 55.97 55.23 1i1f s LYS 41 Cb -0.05 -2.20 0.03 0.00 -1.51 0.00 0.00 37.83 34.10 1i1f s LYS 41 CO 0.18 -0.68 0.85 0.09 -0.36 0.00 0.00 175.35 175.42 1i1f n ASN 42 N 4.94 -2.80 0.00 1.43 3.02 0.32 -1.27 115.26 120.90 1i1f n ASN 42 Ca -0.09 -0.77 0.00 0.00 -0.03 0.00 0.00 54.58 53.69 1i1f n ASN 42 Cb 0.46 -4.13 0.00 0.00 -0.61 0.00 0.00 39.78 35.50 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 -1.62 2.89 3.79 7.41 0.00 -1.26 -5.00 105.19 111.39 1i1f n GLY 43 Ca -0.16 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.47 1i1f n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1i1f s GLU 44 N 0.00 4.48 0.08 1.61 2.02 -0.39 -4.94 118.70 121.56 1i1f s GLU 44 Ca 0.00 1.08 -0.31 0.00 0.02 0.00 0.00 54.97 55.76 1i1f s GLU 44 Cb 0.00 -3.16 -0.07 0.00 0.10 0.00 0.00 34.13 31.00 1i1f s GLU 44 CO 0.00 0.53 1.41 0.50 0.02 0.00 0.00 175.26 177.71 1i1f s ARG 45 N -1.35 4.30 -0.50 1.61 3.52 -1.26 0.58 118.95 125.85 1i1f s ARG 45 Ca 0.37 2.06 -0.28 0.00 -0.13 0.00 0.00 55.73 57.76 1i1f s ARG 45 Cb -0.21 -3.35 0.03 0.00 -1.56 0.00 0.00 34.95 29.85 1i1f s ARG 45 CO 0.25 -0.49 1.08 0.42 -0.81 0.00 0.00 175.30 175.75 1i1f s ILE 46 N 1.52 4.25 0.06 4.11 1.01 0.31 -4.87 121.20 127.59 1i1f s ILE 46 Ca 0.65 0.99 -0.23 0.00 0.00 0.00 0.00 60.65 62.06 1i1f s ILE 46 Cb -0.36 -4.58 -0.15 0.00 0.01 0.00 0.00 42.46 37.39 1i1f s ILE 46 CO 0.29 -1.03 1.59 -0.33 0.00 0.00 0.00 174.94 175.47 1i1f h GLU 47 N 9.25 0.08 -5.28 2.79 3.07 -1.93 -3.36 114.58 119.21 1i1f h GLU 47 Ca -0.24 -0.01 -0.68 0.00 -0.50 0.00 0.00 59.36 57.93 1i1f h GLU 47 Cb 1.06 -0.01 -0.06 0.00 -0.84 0.00 0.00 28.75 28.90 1i1f h GLU 47 CO 1.11 0.22 2.45 1.63 -1.40 0.00 0.00 179.01 183.02 1i1f n LYS 48 N -4.96 3.02 -5.22 2.33 5.02 -1.26 -4.92 118.16 112.17 1i1f n LYS 48 Ca -0.07 -3.03 -0.31 0.00 -2.02 0.00 0.00 58.31 52.88 1i1f n LYS 48 Cb 0.11 -3.44 -0.16 0.00 -0.02 0.00 0.00 35.03 31.52 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 4.15 1.98 0.53 -0.18 1.01 -1.26 -4.70 120.40 121.94 1i1f s VAL 49 Ca 0.52 -1.03 0.06 0.00 0.00 0.00 0.00 61.98 61.53 1i1f s VAL 49 Cb 0.07 -1.68 0.03 0.00 0.00 0.00 0.00 36.38 34.80 1i1f s VAL 49 CO 0.03 0.55 0.39 -1.61 0.00 0.00 0.00 175.10 174.46 1i1f s GLU 50 N -0.17 2.27 0.07 2.72 2.02 -0.54 -4.95 118.70 120.12 1i1f s GLU 50 Ca -0.03 -1.98 -0.18 0.00 0.02 0.00 0.00 54.97 52.80 1i1f s GLU 50 Cb -0.13 -2.11 0.04 0.00 0.10 0.00 0.00 34.13 32.03 1i1f s GLU 50 CO 0.03 -0.56 0.43 -3.38 0.02 0.00 0.00 175.26 171.80 1i1f s HIS 51 N -2.74 -0.28 1.05 1.61 -3.43 -1.26 -2.22 115.29 108.02 1i1f s HIS 51 Ca 0.35 0.18 -0.16 0.00 -0.80 0.00 0.00 55.06 54.63 1i1f s HIS 51 Cb -0.02 0.25 0.22 0.00 -1.43 0.00 0.00 32.58 31.60 1i1f s HIS 51 CO 0.22 -0.62 1.16 -1.54 -2.00 0.00 0.00 174.74 171.96 1i1f s SER 52 N -2.20 2.29 0.17 7.38 1.04 0.07 -4.95 113.70 117.49 1i1f s SER 52 Ca -0.03 0.73 -0.25 0.00 0.48 0.00 0.00 55.95 56.88 1i1f s SER 52 Cb -0.00 -1.08 -0.08 0.00 0.10 0.00 0.00 66.02 64.96 1i1f s SER 52 CO -0.05 -3.29 0.77 -1.81 0.98 0.00 0.00 173.24 169.84 1i1f s ASP 53 N -4.07 7.36 0.04 7.02 1.01 -1.26 -4.75 116.67 122.02 1i1f s ASP 53 Ca 0.69 1.62 -0.33 0.00 0.71 0.00 0.00 52.55 55.24 1i1f s ASP 53 Cb -0.11 -2.49 -0.12 0.00 1.01 0.00 0.00 42.92 41.21 1i1f s ASP 53 CO 0.55 0.20 1.82 -0.11 0.21 0.00 0.00 175.17 177.84 1i1f n LEU 54 N 1.54 3.64 0.00 1.23 7.94 -1.26 -4.94 117.00 125.15 1i1f n LEU 54 Ca -0.06 0.99 -0.19 0.00 -1.11 0.00 0.00 56.01 55.65 1i1f n LEU 54 Cb 0.49 -1.45 -0.06 0.00 0.53 0.00 0.00 43.42 42.93 1i1f n LEU 54 CO 0.46 -0.00 -0.12 -0.24 -1.11 0.00 0.00 177.39 176.38 1i1f n SER 55 N 5.79 0.88 -3.72 1.96 2.88 -1.25 -5.07 113.62 115.10 1i1f n SER 55 Ca 0.20 -2.66 -0.10 0.00 -1.33 0.00 0.00 58.87 54.98 1i1f n SER 55 Cb 0.33 0.87 -0.06 0.00 -0.75 0.00 0.00 64.21 64.60 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 -2.77 -0.07 0.53 0.66 -0.12 -1.26 -3.04 117.98 111.91 1i1f s PHE 56 Ca 0.18 -0.30 -0.04 0.00 -0.05 0.00 0.00 56.93 56.72 1i1f s PHE 56 Cb 0.01 0.14 0.11 0.00 -0.63 0.00 0.00 43.02 42.65 1i1f s PHE 56 CO 0.13 -0.64 0.72 0.43 -0.05 0.00 0.00 175.22 175.81 1i1f n SER 57 N -0.16 0.53 -0.28 1.98 7.64 -0.16 -4.94 113.62 118.22 1i1f n SER 57 Ca -0.16 -1.55 0.01 0.00 1.01 0.00 0.00 58.87 58.18 1i1f n SER 57 Cb 0.63 -0.51 0.14 0.00 -1.01 0.00 0.00 64.21 63.46 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 0.80 -0.02 1.43 1.57 -2.03 -1.22 116.57 117.10 1i1f h LYS 58 Ca -0.24 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.50 1i1f h LYS 58 Cb 0.76 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.89 1i1f h LYS 58 CO 0.21 0.53 0.00 -0.40 -0.57 0.00 0.00 179.45 179.22 1i1f n ASP 59 N -4.71 0.19 0.00 0.86 5.75 -1.26 -4.89 116.55 112.49 1i1f n ASP 59 Ca 0.12 -1.63 0.00 0.00 -0.01 0.00 0.00 54.79 53.26 1i1f n ASP 59 Cb 0.22 -0.02 0.00 0.00 -1.03 0.00 0.00 41.12 40.29 1i1f n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1i1f n TRP 60 N -0.58 0.00 -2.67 2.11 7.02 -0.46 -5.04 117.44 117.82 1i1f n TRP 60 Ca 0.10 0.00 -0.32 0.00 -1.02 0.00 0.00 57.50 56.26 1i1f n TRP 60 Cb 0.07 0.00 -0.05 0.00 -2.42 0.00 0.00 31.31 28.92 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 -2.88 6.70 0.37 -0.99 1.04 -1.26 -4.69 113.70 111.99 1i1f s SER 61 Ca 0.00 1.48 -0.02 0.00 0.48 0.00 0.00 55.95 57.89 1i1f s SER 61 Cb 0.00 -2.46 -0.04 0.00 0.10 0.00 0.00 66.02 63.62 1i1f s SER 61 CO 0.00 -0.45 0.61 -0.36 0.98 0.00 0.00 173.24 174.01 1i1f s PHE 62 N -2.40 3.51 -0.01 5.02 0.08 0.34 -0.99 117.98 123.53 1i1f s PHE 62 Ca 0.58 0.51 -0.03 0.00 0.12 0.00 0.00 56.93 58.11 1i1f s PHE 62 Cb -0.10 -2.03 0.00 0.00 -0.57 0.00 0.00 43.02 40.32 1i1f s PHE 62 CO 0.25 0.03 0.06 1.52 -0.10 0.00 0.00 175.22 176.98 1i1f s TYR 63 N -2.38 0.01 0.05 0.36 -0.85 -1.17 -1.34 117.35 112.03 1i1f s TYR 63 Ca 0.42 -0.02 -0.01 0.00 -0.52 0.00 0.00 57.07 56.95 1i1f s TYR 63 Cb -0.10 -0.03 -0.04 0.00 0.38 0.00 0.00 41.96 42.17 1i1f s TYR 63 CO 0.37 -0.10 -0.03 -0.51 -1.52 0.00 0.00 175.55 173.76 1i1f s LEU 64 N -0.48 2.47 -0.17 -3.49 1.43 0.44 -3.77 118.68 115.11 1i1f s LEU 64 Ca -0.05 -0.95 0.01 0.00 -1.03 0.00 0.00 54.13 52.10 1i1f s LEU 64 Cb -0.03 0.18 0.01 0.00 0.03 0.00 0.00 46.19 46.38 1i1f s LEU 64 CO 0.00 -0.57 -0.18 -0.22 0.23 0.00 0.00 176.35 175.62 1i1f s LEU 65 N -2.79 2.26 -0.04 1.79 2.96 -1.26 -1.86 118.68 119.74 1i1f s LEU 65 Ca 0.05 -0.59 -0.02 0.00 -0.22 0.00 0.00 54.13 53.36 1i1f s LEU 65 Cb 0.06 -1.52 -0.04 0.00 0.50 0.00 0.00 46.19 45.20 1i1f s LEU 65 CO -0.09 0.02 0.06 -0.31 -1.32 0.00 0.00 176.35 174.72 1i1f s TYR 66 N 1.16 3.28 0.10 5.38 1.51 -0.55 -0.75 117.35 127.48 1i1f s TYR 66 Ca 0.01 0.24 -0.21 0.00 -1.01 0.00 0.00 57.07 56.10 1i1f s TYR 66 Cb -0.14 -1.77 0.05 0.00 -0.11 0.00 0.00 41.96 39.99 1i1f s TYR 66 CO -0.08 0.55 0.51 1.52 -1.11 0.00 0.00 175.55 176.94 1i1f s TYR 67 N -1.08 -0.40 -0.10 2.71 -0.85 -0.94 -1.57 117.35 115.12 1i1f s TYR 67 Ca 0.19 0.27 -0.28 0.00 -0.52 0.00 0.00 57.07 56.73 1i1f s TYR 67 Cb -0.12 0.38 0.07 0.00 0.38 0.00 0.00 41.96 42.67 1i1f s TYR 67 CO 0.09 -0.72 0.66 -0.08 -1.52 0.00 0.00 175.55 173.98 1i1f s THR 68 N -3.19 0.00 0.24 -3.49 -1.32 -0.81 -1.47 115.64 105.61 1i1f s THR 68 Ca -0.01 -0.03 -0.30 0.00 -1.21 0.00 0.00 61.69 60.14 1i1f s THR 68 Cb -0.00 -0.96 -0.09 0.00 -1.51 0.00 0.00 72.50 69.94 1i1f s THR 68 CO -0.08 -0.02 1.12 -1.61 -2.21 0.00 0.00 174.62 171.82 1i1f s GLU 69 N -0.84 4.60 0.07 7.08 2.02 -1.26 -0.23 118.70 130.13 1i1f s GLU 69 Ca -0.09 1.80 -0.22 0.00 0.02 0.00 0.00 54.97 56.49 1i1f s GLU 69 Cb -0.01 -3.22 0.05 0.00 0.10 0.00 0.00 34.13 31.05 1i1f s GLU 69 CO 0.08 0.13 0.51 -0.59 0.02 0.00 0.00 175.26 175.41 1i1f s PHE 70 N -0.77 -0.40 -0.47 1.61 -0.71 0.41 -4.81 117.98 112.84 1i1f s PHE 70 Ca 0.47 0.38 -0.01 0.00 -1.04 0.00 0.00 56.93 56.74 1i1f s PHE 70 Cb -0.31 0.35 0.12 0.00 -1.21 0.00 0.00 43.02 41.97 1i1f s PHE 70 CO 0.39 -0.67 0.25 0.99 -1.34 0.00 0.00 175.22 174.84 1i1f s THR 71 N -2.72 3.15 0.50 -4.49 2.01 -1.26 0.10 115.64 112.93 1i1f s THR 71 Ca -0.04 -2.49 -0.22 0.00 0.31 0.00 0.00 61.69 59.25 1i1f s THR 71 Cb -0.00 -3.15 -0.08 0.00 0.01 0.00 0.00 72.50 69.27 1i1f s THR 71 CO -0.04 -0.74 1.04 -2.65 -0.69 0.00 0.00 174.62 171.54 1i1f n PRO 72 N 4.07 1.26 -4.20 4.92 -0.02 -1.25 -4.75 135.00 135.03 1i1f n PRO 72 Ca 0.02 0.46 -0.12 0.00 -2.02 0.00 0.00 63.50 61.85 1i1f n PRO 72 Cb 0.39 -2.16 -0.10 0.00 -0.02 0.00 0.00 33.50 31.61 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 -1.37 0.67 0.16 3.45 -1.32 -1.26 -1.50 115.64 114.48 1i1f s THR 73 Ca 0.68 -1.96 -0.14 0.00 -1.21 0.00 0.00 61.69 59.06 1i1f s THR 73 Cb -0.48 -1.87 0.04 0.00 -1.51 0.00 0.00 72.50 68.68 1i1f s THR 73 CO 0.53 -0.70 1.77 -0.08 -2.21 0.00 0.00 174.62 173.93 1i1f h GLU 74 N 2.85 0.70 0.13 7.08 4.81 -1.95 -3.36 114.58 124.84 1i1f h GLU 74 Ca -0.36 -0.08 -0.01 0.00 -0.13 0.00 0.00 59.36 58.78 1i1f h GLU 74 Cb 1.18 -0.14 0.00 0.00 0.63 0.00 0.00 28.75 30.43 1i1f h GLU 74 CO 0.64 0.55 -0.06 -0.22 -0.73 0.00 0.00 179.01 179.18 1i1f h LYS 75 N 0.66 -0.17 -6.55 1.92 3.64 -2.01 -3.47 116.57 110.59 1i1f h LYS 75 Ca 0.17 0.01 -0.60 0.00 -1.27 0.00 0.00 60.65 58.97 1i1f h LYS 75 Cb 0.06 0.04 0.11 0.00 -0.41 0.00 0.00 32.23 32.02 1i1f h LYS 75 CO -0.03 0.30 0.28 -0.25 -2.27 0.00 0.00 179.45 177.49 1i1f n ASP 76 N -4.89 1.83 -4.45 4.20 8.00 -1.26 -5.02 116.55 114.97 1i1f n ASP 76 Ca -0.08 1.18 -0.33 0.00 0.71 0.00 0.00 54.79 56.27 1i1f n ASP 76 Cb 0.27 -1.35 -0.13 0.00 -0.02 0.00 0.00 41.12 39.89 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 -1.47 3.46 0.15 -1.24 2.02 -1.26 -4.80 118.70 115.55 1i1f s GLU 77 Ca 0.59 -0.60 0.10 0.00 0.02 0.00 0.00 54.97 55.08 1i1f s GLU 77 Cb -0.67 -2.76 -0.04 0.00 0.10 0.00 0.00 34.13 30.76 1i1f s GLU 77 CO 0.59 0.27 -0.19 0.71 0.02 0.00 0.00 175.26 176.66 1i1f s TYR 78 N 0.24 2.47 0.23 1.61 2.02 -1.26 0.12 117.35 122.78 1i1f s TYR 78 Ca -0.06 -0.30 -0.17 0.00 -0.37 0.00 0.00 57.07 56.18 1i1f s TYR 78 Cb -0.15 -1.28 0.02 0.00 -0.40 0.00 0.00 41.96 40.15 1i1f s TYR 78 CO 0.04 0.42 0.55 0.00 -1.57 0.00 0.00 175.55 174.99 1i1f s ALA 79 N -1.34 -0.77 -0.16 3.71 0.00 -1.08 -0.60 121.76 121.52 1i1f s ALA 79 Ca 0.19 -0.46 0.01 0.00 0.00 0.00 0.00 51.96 51.70 1i1f s ALA 79 Cb -0.10 0.92 0.01 0.00 0.00 0.00 0.00 23.12 23.96 1i1f s ALA 79 CO 0.10 -0.87 -0.19 0.00 0.00 0.00 0.00 175.76 174.80 1i1f s ARG 81 N 1.06 3.64 -0.04 0.00 3.52 0.50 -0.42 118.95 127.21 1i1f s ARG 81 Ca -0.01 -0.50 0.05 0.00 -0.13 0.00 0.00 55.73 55.15 1i1f s ARG 81 Cb -0.14 -3.19 -0.01 0.00 -1.56 0.00 0.00 34.95 30.04 1i1f s ARG 81 CO -0.07 -0.08 -0.20 0.08 -0.81 0.00 0.00 175.30 174.22 1i1f s VAL 82 N 1.28 1.64 -0.01 7.11 1.01 0.70 -1.82 120.40 130.30 1i1f s VAL 82 Ca 0.04 -0.85 0.04 0.00 0.00 0.00 0.00 61.98 61.21 1i1f s VAL 82 Cb -0.15 -1.39 -0.01 0.00 0.00 0.00 0.00 36.38 34.84 1i1f s VAL 82 CO 0.02 0.46 -0.15 0.21 0.00 0.00 0.00 175.10 175.65 1i1f s ASN 83 N -0.18 1.72 0.09 3.32 2.47 0.78 -0.79 114.94 122.34 1i1f s ASN 83 Ca 0.00 -0.27 -0.19 0.00 0.42 0.00 0.00 52.86 52.83 1i1f s ASN 83 Cb -0.11 -0.21 0.04 0.00 -1.45 0.00 0.00 41.25 39.52 1i1f s ASN 83 CO 0.02 0.18 0.45 -2.28 -3.72 0.00 0.00 177.10 171.74 1i1f s HIS 84 N -0.31 -0.31 0.31 0.43 5.65 -1.26 -0.31 115.29 119.49 1i1f s HIS 84 Ca 0.05 0.17 0.09 0.00 0.25 0.00 0.00 55.06 55.61 1i1f s HIS 84 Cb -0.06 0.30 0.88 0.00 -1.18 0.00 0.00 32.58 32.52 1i1f s HIS 84 CO -0.00 -0.67 1.70 -0.39 -0.65 0.00 0.00 174.74 174.73 1i1f h VAL 85 N 2.60 0.45 0.00 0.89 -1.51 -1.95 -0.72 116.25 116.01 1i1f h VAL 85 Ca -0.32 -0.15 0.00 0.00 -1.23 0.00 0.00 66.70 64.99 1i1f h VAL 85 Cb 1.24 -0.04 0.00 0.00 -2.13 0.00 0.00 31.29 30.36 1i1f h VAL 85 CO 0.44 0.08 0.00 0.35 -1.23 0.00 0.00 177.57 177.21 1i1f n THR 86 N -4.99 0.49 -4.30 7.19 -2.24 -1.26 -4.68 114.28 104.50 1i1f n THR 86 Ca 0.26 0.12 -0.34 0.00 -2.27 0.00 0.00 64.05 61.83 1i1f n THR 86 Cb 0.77 -0.94 -0.13 0.00 -2.10 0.00 0.00 70.33 67.93 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 -2.39 3.06 0.17 3.22 1.43 -0.28 -4.99 118.68 118.90 1i1f s LEU 87 Ca 0.13 -0.24 -0.15 0.00 -1.03 0.00 0.00 54.13 52.84 1i1f s LEU 87 Cb 0.08 -1.75 0.07 0.00 0.03 0.00 0.00 46.19 44.62 1i1f s LEU 87 CO 0.16 0.10 1.81 0.77 0.23 0.00 0.00 176.35 179.42 1i1f h SER 88 N 7.19 0.44 -5.41 2.29 4.64 -1.85 -3.44 113.55 117.41 1i1f h SER 88 Ca -0.33 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 60.82 1i1f h SER 88 Cb 1.19 -0.09 -0.14 0.00 -0.31 0.00 0.00 62.40 63.05 1i1f h SER 88 CO 0.60 0.31 -0.52 0.00 -0.87 0.00 0.00 176.83 176.35 1i1f s GLN 89 N -6.15 1.09 0.03 4.77 -2.07 -1.26 -5.11 119.66 110.96 1i1f s GLN 89 Ca -0.13 -1.40 -0.35 0.00 -1.82 0.00 0.00 55.36 51.67 1i1f s GLN 89 Cb 0.12 0.30 -0.13 0.00 -1.09 0.00 0.00 33.01 32.21 1i1f s GLN 89 CO 0.73 -0.36 1.68 -2.30 -1.32 0.00 0.00 175.29 173.72 1i1f n PRO 90 N -0.18 2.00 -3.13 9.60 -0.02 -1.26 -4.94 135.00 137.06 1i1f n PRO 90 Ca -0.04 0.73 -0.39 0.00 -2.02 0.00 0.00 63.50 61.78 1i1f n PRO 90 Cb 0.64 -2.51 -0.06 0.00 -0.02 0.00 0.00 33.50 31.55 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 2.21 4.37 -0.14 -0.52 2.47 0.03 -4.86 119.74 123.30 1i1f s LYS 91 Ca 0.86 0.93 0.01 0.00 -1.56 0.00 0.00 55.97 56.21 1i1f s LYS 91 Cb -0.73 -3.24 0.02 0.00 -1.46 0.00 0.00 37.83 32.42 1i1f s LYS 91 CO 0.46 0.60 -0.17 0.42 0.16 0.00 0.00 175.35 176.82 1i1f s ILE 92 N -1.14 1.69 -0.17 5.43 1.01 -1.26 -0.22 121.20 126.54 1i1f s ILE 92 Ca 0.33 -0.73 0.00 0.00 0.00 0.00 0.00 60.65 60.25 1i1f s ILE 92 Cb -0.21 -1.55 0.01 0.00 0.01 0.00 0.00 42.46 40.72 1i1f s ILE 92 CO 0.22 0.48 -0.16 -0.69 0.00 0.00 0.00 174.94 174.79 1i1f s VAL 93 N 1.19 2.50 0.25 2.92 1.01 0.44 -4.94 120.40 123.76 1i1f s VAL 93 Ca -0.01 -0.81 -0.20 0.00 0.00 0.00 0.00 61.98 60.96 1i1f s VAL 93 Cb -0.14 -2.06 -0.09 0.00 0.00 0.00 0.00 36.38 34.09 1i1f s VAL 93 CO -0.07 0.51 0.76 -0.54 0.00 0.00 0.00 175.10 175.77 1i1f s LYS 94 N 1.08 4.29 0.35 2.72 1.02 -1.26 0.33 119.74 128.27 1i1f s LYS 94 Ca -0.00 0.93 -0.26 0.00 0.02 0.00 0.00 55.97 56.66 1i1f s LYS 94 Cb -0.14 -2.84 -0.09 0.00 -0.52 0.00 0.00 37.83 34.24 1i1f s LYS 94 CO -0.05 0.36 1.08 -0.46 -0.92 0.00 0.00 175.35 175.36 1i1f s TRP 95 N -1.57 3.37 -0.23 3.18 -0.00 0.23 -4.91 118.94 119.01 1i1f s TRP 95 Ca 0.45 1.66 -0.02 0.00 -0.00 0.00 0.00 56.10 58.18 1i1f s TRP 95 Cb -0.17 -3.22 0.07 0.00 -0.00 0.00 0.00 33.47 30.16 1i1f s TRP 95 CO 0.21 -0.67 0.05 0.34 -0.00 0.00 0.00 176.95 176.88 1i1f s ASP 96 N -1.25 3.24 0.18 5.86 -1.08 -1.26 -4.82 116.67 117.54 1i1f s ASP 96 Ca 0.52 -1.05 -0.08 0.00 -0.52 0.00 0.00 52.55 51.43 1i1f s ASP 96 Cb -0.27 -0.65 0.27 0.00 -1.46 0.00 0.00 42.92 40.81 1i1f s ASP 96 CO 0.34 -0.34 1.08 0.54 0.52 0.00 0.00 175.17 177.31 1i1f n ARG 97 N 5.01 -0.09 -0.30 4.34 1.74 -1.26 0.16 116.66 126.26 1i1f n ARG 97 Ca -0.07 1.08 -0.04 0.00 -0.77 0.00 0.00 57.85 58.05 1i1f n ARG 97 Cb 0.45 -1.61 0.10 0.00 -1.02 0.00 0.00 32.46 30.39 1i1f n ARG 97 CO 0.00 0.00 0.00 -0.44 -1.52 0.00 0.00 177.63 175.67 1i1f h ASP 98 N 0.00 1.07 -0.01 0.55 3.32 -1.99 -3.45 116.42 115.91 1i1f h ASP 98 Ca 0.31 -0.12 0.00 0.00 0.02 0.00 0.00 57.03 57.23 1i1f h ASP 98 Cb 0.48 -0.28 0.00 0.00 0.22 0.00 0.00 39.33 39.75 1i1f h ASP 98 CO -0.71 0.90 0.00 0.23 -1.72 0.00 0.00 179.24 177.94