#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ciq s ILE 1 N 0.00 0.02 -0.72 2.02 -4.36 -1.26 -5.11 121.20 111.78 3ciq s ILE 1 Ca 0.00 -0.13 -0.16 0.00 -0.26 0.00 0.00 60.65 60.10 3ciq s ILE 1 Cb 0.00 -0.06 0.17 0.00 1.25 0.00 0.00 42.46 43.81 3ciq s ILE 1 CO 0.00 -0.07 0.73 -1.58 0.24 0.00 0.00 174.94 174.26 3ciq s GLN 2 N -0.20 3.34 0.05 0.37 2.00 -1.26 -4.78 119.66 119.18 3ciq s GLN 2 Ca -0.02 -1.98 0.09 0.00 -2.00 0.00 0.00 55.36 51.44 3ciq s GLN 2 Cb -0.01 -4.42 -0.03 0.00 0.80 0.00 0.00 33.01 29.34 3ciq s GLN 2 CO -0.00 -1.40 -0.25 0.50 -0.50 0.00 0.00 175.29 173.63 3ciq s ARG 3 N 1.28 1.68 -0.04 1.67 3.52 -1.26 -5.11 118.95 120.69 3ciq s ARG 3 Ca 0.15 -1.10 -0.30 0.00 -0.13 0.00 0.00 55.73 54.35 3ciq s ARG 3 Cb -0.17 -1.87 -0.04 0.00 -1.56 0.00 0.00 34.95 31.30 3ciq s ARG 3 CO -0.03 0.48 1.30 -0.08 -0.81 0.00 0.00 175.30 176.16 3ciq s THR 4 N -0.83 4.00 0.48 4.11 -1.32 -1.26 -4.40 115.64 116.42 3ciq s THR 4 Ca 0.11 1.35 -0.22 0.00 -1.21 0.00 0.00 61.69 61.71 3ciq s THR 4 Cb -0.10 -3.87 -0.09 0.00 -1.51 0.00 0.00 72.50 66.94 3ciq s THR 4 CO 0.02 -0.01 1.00 -0.81 -2.21 0.00 0.00 174.62 172.62 3ciq n PRO 5 N 5.38 1.25 -3.95 7.08 -0.04 -1.26 -4.98 135.00 138.48 3ciq n PRO 5 Ca 0.12 0.46 -0.36 0.00 -0.04 0.00 0.00 63.50 63.68 3ciq n PRO 5 Cb 0.45 -2.10 -0.07 0.00 -0.04 0.00 0.00 33.50 31.73 3ciq n PRO 5 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3ciq s LYS 6 N -2.26 3.60 -0.11 0.54 2.20 0.16 -4.94 119.74 118.92 3ciq s LYS 6 Ca 0.67 -0.22 0.03 0.00 -0.36 0.00 0.00 55.97 56.09 3ciq s LYS 6 Cb -0.50 -3.18 0.01 0.00 -1.51 0.00 0.00 37.83 32.65 3ciq s LYS 6 CO 0.54 0.60 -0.22 0.42 -0.36 0.00 0.00 175.35 176.33 3ciq s ILE 7 N -0.53 1.96 -0.17 5.43 1.01 -1.26 -1.33 121.20 126.31 3ciq s ILE 7 Ca 0.12 -0.94 -0.02 0.00 0.00 0.00 0.00 60.65 59.80 3ciq s ILE 7 Cb -0.12 -1.71 -0.01 0.00 0.01 0.00 0.00 42.46 40.62 3ciq s ILE 7 CO 0.02 0.53 -0.07 -1.10 0.00 0.00 0.00 174.94 174.32 3ciq s GLN 8 N 0.57 3.45 -0.22 2.79 -1.52 0.10 -4.97 119.66 119.85 3ciq s GLN 8 Ca -0.14 -0.62 0.01 0.00 -1.95 0.00 0.00 55.36 52.66 3ciq s GLN 8 Cb -0.17 -2.85 0.03 0.00 -0.22 0.00 0.00 33.01 29.80 3ciq s GLN 8 CO 0.04 0.05 -0.14 0.08 -0.25 0.00 0.00 175.29 175.07 3ciq s VAL 9 N 0.83 2.29 0.12 1.09 1.01 -1.26 -0.76 120.40 123.72 3ciq s VAL 9 Ca -0.02 -1.20 -0.13 0.00 0.00 0.00 0.00 61.98 60.63 3ciq s VAL 9 Cb -0.15 -2.14 0.02 0.00 0.00 0.00 0.00 36.38 34.11 3ciq s VAL 9 CO 0.01 0.27 0.33 -0.72 0.00 0.00 0.00 175.10 174.99 3ciq s TYR 10 N 1.23 -0.02 0.14 5.22 1.13 -0.92 -4.27 117.35 119.86 3ciq s TYR 10 Ca -0.01 -0.34 -0.14 0.00 -1.41 0.00 0.00 57.07 55.17 3ciq s TYR 10 Cb -0.16 0.14 -0.07 0.00 -1.10 0.00 0.00 41.96 40.76 3ciq s TYR 10 CO -0.08 -0.67 0.54 -1.54 -2.51 0.00 0.00 175.55 171.29 3ciq s SER 11 N -2.84 6.83 0.18 -0.18 1.04 -1.26 0.11 113.70 117.58 3ciq s SER 11 Ca 0.05 1.08 -0.13 0.00 0.48 0.00 0.00 55.95 57.43 3ciq s SER 11 Cb 0.03 -2.29 0.18 0.00 0.10 0.00 0.00 66.02 64.04 3ciq s SER 11 CO -0.10 0.12 1.71 -0.09 0.98 0.00 0.00 173.24 175.87 3ciq h ARG 12 N 3.64 0.21 -6.25 4.02 9.65 -0.97 -3.43 114.38 121.26 3ciq h ARG 12 Ca -0.49 -0.01 -0.61 0.00 -1.10 0.00 0.00 59.98 57.77 3ciq h ARG 12 Cb 1.19 -0.05 -0.14 0.00 -1.39 0.00 0.00 29.97 29.58 3ciq h ARG 12 CO 0.66 0.14 -0.76 -0.06 2.80 0.00 0.00 179.97 182.74 3ciq s PHE 13 N -6.15 2.31 0.16 2.20 0.40 -1.26 -5.01 117.98 110.63 3ciq s PHE 13 Ca -0.13 -0.33 -0.34 0.00 -0.60 0.00 0.00 56.93 55.53 3ciq s PHE 13 Cb 0.15 -1.01 -0.15 0.00 0.51 0.00 0.00 43.02 42.52 3ciq s PHE 13 CO 0.72 0.69 1.40 -0.35 0.70 0.00 0.00 175.22 178.39 3ciq n PRO 14 N -0.54 1.67 -1.79 0.24 -0.04 -1.26 -4.80 135.00 128.48 3ciq n PRO 14 Ca -0.06 0.60 -0.43 0.00 -0.04 0.00 0.00 63.50 63.58 3ciq n PRO 14 Cb 0.60 -2.26 -0.03 0.00 -0.04 0.00 0.00 33.50 31.77 3ciq n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3ciq s ALA 15 N 0.38 3.17 -0.16 0.55 0.00 -1.26 -4.97 121.76 119.46 3ciq s ALA 15 Ca 0.77 0.85 0.01 0.00 0.00 0.00 0.00 51.96 53.60 3ciq s ALA 15 Cb -0.78 -3.93 0.02 0.00 0.00 0.00 0.00 23.12 18.43 3ciq s ALA 15 CO 0.45 -2.14 -0.20 -2.00 0.00 0.00 0.00 175.76 171.87 3ciq s GLU 16 N 5.22 2.94 -0.12 0.00 2.12 -1.26 -5.09 118.70 122.51 3ciq s GLU 16 Ca 0.87 -0.81 -0.36 0.00 0.36 0.00 0.00 54.97 55.03 3ciq s GLU 16 Cb -0.33 -2.49 -0.13 0.00 0.26 0.00 0.00 34.13 31.44 3ciq s GLU 16 CO 0.35 -0.15 1.81 0.09 -0.54 0.00 0.00 175.26 176.82 3ciq n ASN 17 N 4.46 3.08 0.00 -1.70 3.02 -1.26 -2.50 115.26 120.36 3ciq n ASN 17 Ca -0.20 1.01 0.00 0.00 -0.03 0.00 0.00 54.58 55.36 3ciq n ASN 17 Cb 0.50 -1.31 0.00 0.00 -0.61 0.00 0.00 39.78 38.37 3ciq n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3ciq n GLY 18 N 4.23 2.38 3.74 7.41 0.00 0.50 -5.00 105.19 118.44 3ciq n GLY 18 Ca 0.23 -0.51 -0.41 0.00 0.00 0.00 0.00 46.02 45.34 3ciq n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ciq s LYS 19 N 0.00 4.58 0.53 1.61 1.02 -1.04 -4.73 119.74 121.71 3ciq s LYS 19 Ca 0.00 1.76 -0.21 0.00 0.02 0.00 0.00 55.97 57.54 3ciq s LYS 19 Cb 0.00 -3.25 -0.06 0.00 -0.52 0.00 0.00 37.83 33.99 3ciq s LYS 19 CO 0.00 0.07 1.14 0.45 -0.92 0.00 0.00 175.35 176.08 3ciq n SER 20 N 2.18 1.69 -2.54 2.83 2.88 -1.26 -4.34 113.62 115.06 3ciq n SER 20 Ca 0.02 0.94 -0.08 0.00 -1.33 0.00 0.00 58.87 58.42 3ciq n SER 20 Cb 0.46 -1.46 0.01 0.00 -0.75 0.00 0.00 64.21 62.48 3ciq n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3ciq n ASN 21 N -0.48 -1.79 -4.23 -3.46 2.85 0.65 -4.98 115.26 103.82 3ciq n ASN 21 Ca 0.11 -2.39 -0.25 0.00 -0.11 0.00 0.00 54.58 51.94 3ciq n ASN 21 Cb 0.44 3.02 -0.14 0.00 1.24 0.00 0.00 39.78 44.34 3ciq n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3ciq s PHE 22 N -3.26 1.72 -0.19 1.20 0.40 -1.26 -0.53 117.98 116.07 3ciq s PHE 22 Ca 0.16 -0.36 -0.05 0.00 -0.60 0.00 0.00 56.93 56.07 3ciq s PHE 22 Cb -0.04 -1.04 -0.03 0.00 0.51 0.00 0.00 43.02 42.43 3ciq s PHE 22 CO 0.11 0.07 -0.00 -1.17 0.70 0.00 0.00 175.22 174.93 3ciq s LEU 23 N -1.07 3.29 -0.10 -0.37 2.96 -0.08 -0.23 118.68 123.08 3ciq s LEU 23 Ca 0.07 -0.17 -0.04 0.00 -0.22 0.00 0.00 54.13 53.77 3ciq s LEU 23 Cb -0.08 -1.83 -0.04 0.00 0.50 0.00 0.00 46.19 44.74 3ciq s LEU 23 CO 0.01 0.09 0.05 0.20 -1.32 0.00 0.00 176.35 175.39 3ciq s ASN 24 N 0.84 5.65 -0.23 3.68 0.01 0.12 -2.32 114.94 122.70 3ciq s ASN 24 Ca 0.01 0.26 0.00 0.00 -0.71 0.00 0.00 52.86 52.41 3ciq s ASN 24 Cb -0.14 -1.70 0.06 0.00 0.41 0.00 0.00 41.25 39.88 3ciq s ASN 24 CO 0.02 0.38 -0.03 0.00 -1.51 0.00 0.00 177.10 175.96 3ciq s TYR 26 N 1.49 3.25 -0.12 0.00 5.04 0.06 -0.48 117.35 126.59 3ciq s TYR 26 Ca -0.04 0.34 0.01 0.00 -2.44 0.00 0.00 57.07 54.94 3ciq s TYR 26 Cb -0.18 -2.51 -0.01 0.00 0.35 0.00 0.00 41.96 39.61 3ciq s TYR 26 CO -0.07 -0.19 -0.16 0.08 -1.34 0.00 0.00 175.55 173.87 3ciq s VAL 27 N 1.91 2.72 0.03 3.14 1.01 -0.08 -0.72 120.40 128.40 3ciq s VAL 27 Ca 0.13 -0.78 0.03 0.00 0.00 0.00 0.00 61.98 61.36 3ciq s VAL 27 Cb -0.16 -2.12 -0.02 0.00 0.00 0.00 0.00 36.38 34.09 3ciq s VAL 27 CO 0.10 0.53 -0.10 -0.94 0.00 0.00 0.00 175.10 174.69 3ciq s SER 28 N 0.39 1.18 0.00 3.32 1.04 -0.44 -1.42 113.70 117.76 3ciq s SER 28 Ca -0.13 -0.38 0.00 0.00 0.48 0.00 0.00 55.95 55.93 3ciq s SER 28 Cb -0.16 -0.06 0.00 0.00 0.10 0.00 0.00 66.02 65.89 3ciq s SER 28 CO 0.06 -0.01 0.00 0.61 0.98 0.00 0.00 173.24 174.88 3ciq n GLY 29 N 2.10 -0.71 3.16 7.32 0.00 -0.61 0.39 105.19 116.84 3ciq n GLY 29 Ca -0.18 -0.39 -0.25 0.00 0.00 0.00 0.00 46.02 45.20 3ciq n GLY 29 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3ciq s PHE 30 N -3.61 1.63 -0.27 1.61 0.40 -1.26 -0.65 117.98 115.84 3ciq s PHE 30 Ca 0.00 -0.36 -0.03 0.00 -0.60 0.00 0.00 56.93 55.94 3ciq s PHE 30 Cb 0.00 -1.07 0.00 0.00 0.51 0.00 0.00 43.02 42.47 3ciq s PHE 30 CO 0.00 -0.07 0.09 0.72 0.70 0.00 0.00 175.22 176.66 3ciq n HIS 31 N 2.80 -3.15 -0.46 0.36 8.25 0.12 -4.80 115.22 118.34 3ciq n HIS 31 Ca -0.16 1.38 -0.04 0.00 -0.26 0.00 0.00 57.72 58.64 3ciq n HIS 31 Cb 0.54 -3.38 0.01 0.00 1.12 0.00 0.00 29.99 28.27 3ciq n HIS 31 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 3ciq n PRO 32 N 0.67 1.20 -1.53 -0.41 -0.04 -1.26 -4.90 135.00 128.73 3ciq n PRO 32 Ca 0.01 -0.40 -0.29 0.00 -0.04 0.00 0.00 63.50 62.78 3ciq n PRO 32 Cb 0.17 -1.16 -0.11 0.00 -0.04 0.00 0.00 33.50 32.37 3ciq n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 3ciq n SER 33 N 1.10 0.98 -3.71 3.54 3.41 -1.26 -2.43 113.62 115.25 3ciq n SER 33 Ca 0.08 -0.61 -0.28 0.00 -0.26 0.00 0.00 58.87 57.79 3ciq n SER 33 Cb 0.53 -1.25 -0.01 0.00 -0.26 0.00 0.00 64.21 63.23 3ciq n SER 33 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 3ciq n ASP 34 N 13.41 -3.62 -4.75 4.04 9.92 -1.26 -4.83 116.55 129.46 3ciq n ASP 34 Ca 0.52 -0.63 -0.42 0.00 -0.53 0.00 0.00 54.79 53.74 3ciq n ASP 34 Cb 0.32 -2.98 -0.00 0.00 -0.64 0.00 0.00 41.12 37.82 3ciq n ASP 34 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3ciq n ILE 35 N -4.13 2.02 -4.05 0.53 3.06 -1.02 -5.00 119.36 110.76 3ciq n ILE 35 Ca 0.03 -0.50 -0.34 0.00 -2.50 0.00 0.00 62.75 59.44 3ciq n ILE 35 Cb 0.52 -1.83 -0.15 0.00 0.54 0.00 0.00 39.64 38.71 3ciq n ILE 35 CO 0.00 0.00 0.00 -1.61 -2.50 0.00 0.00 176.55 172.44 3ciq s GLU 36 N -2.03 3.06 -0.10 9.51 2.02 -0.90 -5.00 118.70 125.25 3ciq s GLU 36 Ca 0.54 -0.80 0.03 0.00 0.02 0.00 0.00 54.97 54.76 3ciq s GLU 36 Cb -0.51 -2.71 -0.01 0.00 0.10 0.00 0.00 34.13 31.00 3ciq s GLU 36 CO 0.63 -0.23 -0.20 0.08 0.02 0.00 0.00 175.26 175.57 3ciq s VAL 37 N 1.34 2.45 0.06 2.63 1.01 -1.26 -0.38 120.40 126.24 3ciq s VAL 37 Ca 0.05 -0.89 0.06 0.00 0.00 0.00 0.00 61.98 61.20 3ciq s VAL 37 Cb -0.14 -1.97 -0.03 0.00 0.00 0.00 0.00 36.38 34.25 3ciq s VAL 37 CO -0.10 0.55 -0.17 -1.81 0.00 0.00 0.00 175.10 173.57 3ciq s ASP 38 N 0.25 2.05 -0.14 3.32 1.01 0.36 -5.00 116.67 118.52 3ciq s ASP 38 Ca -0.13 -0.57 -0.06 0.00 0.71 0.00 0.00 52.55 52.50 3ciq s ASP 38 Cb -0.17 -0.12 -0.04 0.00 1.01 0.00 0.00 42.92 43.61 3ciq s ASP 38 CO 0.07 0.04 0.06 -0.76 0.21 0.00 0.00 175.17 174.79 3ciq s LEU 39 N -1.49 3.88 -0.08 1.23 1.43 -1.26 -0.17 118.68 122.21 3ciq s LEU 39 Ca 0.03 0.19 0.02 0.00 -1.03 0.00 0.00 54.13 53.33 3ciq s LEU 39 Cb -0.09 -1.95 -0.02 0.00 0.03 0.00 0.00 46.19 44.16 3ciq s LEU 39 CO 0.02 0.28 -0.12 -0.76 0.23 0.00 0.00 176.35 176.01 3ciq s LEU 40 N -0.28 2.85 -0.47 1.79 1.43 0.55 -0.75 118.68 123.79 3ciq s LEU 40 Ca 0.08 -0.19 -0.11 0.00 -1.03 0.00 0.00 54.13 52.88 3ciq s LEU 40 Cb -0.12 -1.61 0.11 0.00 0.03 0.00 0.00 46.19 44.59 3ciq s LEU 40 CO 0.02 0.29 0.36 -0.54 0.23 0.00 0.00 176.35 176.70 3ciq s LYS 41 N -0.38 2.66 -1.47 1.70 1.02 0.28 -2.13 119.74 121.42 3ciq s LYS 41 Ca 0.04 -1.63 -0.11 0.00 0.02 0.00 0.00 55.97 54.30 3ciq s LYS 41 Cb -0.12 -3.98 0.06 0.00 -0.52 0.00 0.00 37.83 33.26 3ciq s LYS 41 CO 0.02 -1.14 0.93 0.09 -0.92 0.00 0.00 175.35 174.33 3ciq n ASN 42 N 5.01 -5.29 0.00 2.83 3.02 0.98 -1.22 115.26 120.59 3ciq n ASN 42 Ca -0.10 -0.61 0.00 0.00 -0.03 0.00 0.00 54.58 53.84 3ciq n ASN 42 Cb 0.41 -4.22 0.00 0.00 -0.61 0.00 0.00 39.78 35.36 3ciq n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3ciq n GLY 43 N -1.69 0.77 3.45 7.41 0.00 -1.26 -5.05 105.19 108.82 3ciq n GLY 43 Ca 0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.70 3ciq n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3ciq s GLU 44 N -0.30 3.34 0.12 1.61 0.41 -0.36 -5.03 118.70 118.50 3ciq s GLU 44 Ca 0.00 -0.61 -0.31 0.00 -0.41 0.00 0.00 54.97 53.64 3ciq s GLU 44 Cb 0.00 -2.71 -0.10 0.00 -1.78 0.00 0.00 34.13 29.54 3ciq s GLU 44 CO 0.00 0.32 1.68 0.50 -0.49 0.00 0.00 175.26 177.26 3ciq s ARG 45 N 0.12 4.18 0.02 1.61 3.52 -1.26 0.98 118.95 128.12 3ciq s ARG 45 Ca -0.04 2.43 -0.29 0.00 -0.13 0.00 0.00 55.73 57.70 3ciq s ARG 45 Cb -0.14 -3.43 -0.04 0.00 -1.56 0.00 0.00 34.95 29.78 3ciq s ARG 45 CO 0.04 -0.73 0.94 0.42 -0.81 0.00 0.00 175.30 175.16 3ciq s ILE 46 N 2.12 4.80 0.00 4.11 1.01 0.07 -4.87 121.20 128.44 3ciq s ILE 46 Ca 0.75 1.98 0.00 0.00 0.00 0.00 0.00 60.65 63.38 3ciq s ILE 46 Cb -0.43 -4.28 0.00 0.00 0.01 0.00 0.00 42.46 37.75 3ciq s ILE 46 CO 0.33 0.21 0.81 -0.62 0.00 0.00 0.00 174.94 175.67 3ciq n GLU 47 N 3.59 0.00 -2.46 2.79 -0.58 -1.26 -4.23 120.64 118.49 3ciq n GLU 47 Ca 0.04 0.41 -0.43 0.00 -0.42 0.00 0.00 57.16 56.76 3ciq n GLU 47 Cb 0.51 -1.35 0.00 0.00 -0.57 0.00 0.00 31.44 30.02 3ciq n GLU 47 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3ciq n LYS 48 N -1.73 3.40 -3.63 3.49 5.02 -1.26 -4.96 118.16 118.49 3ciq n LYS 48 Ca 0.00 -3.48 -0.32 0.00 -2.02 0.00 0.00 58.31 52.49 3ciq n LYS 48 Cb 0.00 -3.06 -0.05 0.00 -0.02 0.00 0.00 35.03 31.90 3ciq n LYS 48 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 3ciq s VAL 49 N 1.48 5.13 0.24 -0.18 -7.23 -1.26 -4.75 120.40 113.83 3ciq s VAL 49 Ca 0.43 0.15 0.10 0.00 -1.81 0.00 0.00 61.98 60.85 3ciq s VAL 49 Cb 0.06 -3.62 -0.05 0.00 0.56 0.00 0.00 36.38 33.33 3ciq s VAL 49 CO -0.00 0.06 -0.16 -1.61 -0.31 0.00 0.00 175.10 173.08 3ciq s GLU 50 N -2.56 1.50 0.02 4.82 2.02 0.31 -4.98 118.70 119.84 3ciq s GLU 50 Ca 0.40 -1.69 -0.02 0.00 0.02 0.00 0.00 54.97 53.69 3ciq s GLU 50 Cb -0.12 -1.42 -0.02 0.00 0.10 0.00 0.00 34.13 32.67 3ciq s GLU 50 CO 0.23 0.24 0.01 -3.38 0.02 0.00 0.00 175.26 172.38 3ciq s HIS 51 N -2.77 0.23 1.04 1.61 -3.43 -1.26 -0.19 115.29 110.53 3ciq s HIS 51 Ca 0.26 -0.49 -0.15 0.00 -0.80 0.00 0.00 55.06 53.89 3ciq s HIS 51 Cb -0.02 -0.17 0.21 0.00 -1.43 0.00 0.00 32.58 31.16 3ciq s HIS 51 CO 0.11 -0.23 1.12 -1.54 -2.00 0.00 0.00 174.74 172.20 3ciq s SER 52 N -1.57 2.30 0.80 7.38 1.04 0.42 -5.00 113.70 119.07 3ciq s SER 52 Ca -0.14 0.91 -0.12 0.00 0.48 0.00 0.00 55.95 57.08 3ciq s SER 52 Cb -0.08 -1.40 0.08 0.00 0.10 0.00 0.00 66.02 64.72 3ciq s SER 52 CO -0.01 -3.30 1.15 -1.81 0.98 0.00 0.00 173.24 170.25 3ciq s ASP 53 N -3.79 3.83 -0.14 7.02 1.01 -1.26 -4.70 116.67 118.65 3ciq s ASP 53 Ca 0.67 2.16 -0.22 0.00 0.71 0.00 0.00 52.55 55.86 3ciq s ASP 53 Cb -0.14 -2.56 -0.03 0.00 1.01 0.00 0.00 42.92 41.19 3ciq s ASP 53 CO 0.56 -2.50 0.67 -0.22 0.21 0.00 0.00 175.17 173.90 3ciq s LEU 54 N -5.86 4.22 -0.07 1.23 2.96 -1.26 -4.62 118.68 115.30 3ciq s LEU 54 Ca 0.68 1.02 -0.08 0.00 -0.22 0.00 0.00 54.13 55.53 3ciq s LEU 54 Cb -0.23 -3.00 -0.04 0.00 0.50 0.00 0.00 46.19 43.41 3ciq s LEU 54 CO 0.52 -0.21 0.21 -0.44 -1.32 0.00 0.00 176.35 175.11 3ciq s SER 55 N 0.99 6.48 0.10 3.68 0.01 -0.19 -4.98 113.70 119.78 3ciq s SER 55 Ca 0.33 0.56 -0.11 0.00 1.31 0.00 0.00 55.95 58.04 3ciq s SER 55 Cb -0.17 -2.10 0.01 0.00 0.21 0.00 0.00 66.02 63.98 3ciq s SER 55 CO 0.13 0.35 0.25 0.72 0.41 0.00 0.00 173.24 175.11 3ciq s PHE 56 N -1.11 0.04 0.48 2.43 -0.12 -1.26 -1.10 117.98 117.34 3ciq s PHE 56 Ca 0.20 -0.44 0.03 0.00 -0.05 0.00 0.00 56.93 56.67 3ciq s PHE 56 Cb -0.13 0.04 -0.03 0.00 -0.63 0.00 0.00 43.02 42.27 3ciq s PHE 56 CO 0.09 -0.59 0.04 -1.54 -0.05 0.00 0.00 175.22 173.17 3ciq s SER 57 N -2.84 4.12 0.35 1.98 1.04 -0.80 -5.00 113.70 112.55 3ciq s SER 57 Ca 0.04 -1.52 0.16 0.00 0.48 0.00 0.00 55.95 55.11 3ciq s SER 57 Cb 0.04 0.23 1.12 0.00 0.10 0.00 0.00 66.02 67.51 3ciq s SER 57 CO -0.11 -0.75 1.67 0.11 0.98 0.00 0.00 173.24 175.13 3ciq h LYS 58 N 1.42 0.30 -0.11 4.02 1.57 -2.03 0.37 116.57 122.11 3ciq h LYS 58 Ca -0.43 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 3ciq h LYS 58 Cb 1.29 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 33.53 3ciq h LYS 58 CO 0.75 0.20 0.00 -0.40 -0.57 0.00 0.00 179.45 179.42 3ciq n ASP 59 N -4.99 0.84 -2.21 0.86 5.68 -1.26 -4.90 116.55 110.56 3ciq n ASP 59 Ca 0.32 -1.69 -0.19 0.00 -0.50 0.00 0.00 54.79 52.73 3ciq n ASP 59 Cb 1.02 -0.07 -0.00 0.00 -1.14 0.00 0.00 41.12 40.92 3ciq n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3ciq n TRP 60 N -0.18 -0.98 -2.38 2.11 7.02 0.13 -3.52 117.44 119.63 3ciq n TRP 60 Ca 0.12 0.05 -0.37 0.00 -1.02 0.00 0.00 57.50 56.28 3ciq n TRP 60 Cb 0.18 -3.73 -0.03 0.00 -2.42 0.00 0.00 31.31 25.31 3ciq n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3ciq s SER 61 N -2.21 6.52 0.06 -0.99 1.04 -1.26 -0.70 113.70 116.16 3ciq s SER 61 Ca 0.03 2.21 -0.04 0.00 0.48 0.00 0.00 55.95 58.63 3ciq s SER 61 Cb -0.01 -2.60 -0.02 0.00 0.10 0.00 0.00 66.02 63.49 3ciq s SER 61 CO 0.03 -0.66 0.06 0.72 0.98 0.00 0.00 173.24 174.37 3ciq s PHE 62 N -1.54 0.35 0.08 5.02 -0.71 0.18 -1.90 117.98 119.45 3ciq s PHE 62 Ca 0.59 -0.81 -0.04 0.00 -1.04 0.00 0.00 56.93 55.63 3ciq s PHE 62 Cb -0.27 -0.24 -0.03 0.00 -1.21 0.00 0.00 43.02 41.28 3ciq s PHE 62 CO 0.33 -0.42 0.07 1.52 -1.34 0.00 0.00 175.22 175.38 3ciq s TYR 63 N -3.62 0.43 -0.28 3.49 -0.85 -0.26 -1.57 117.35 114.69 3ciq s TYR 63 Ca 0.04 -0.91 -0.25 0.00 -0.52 0.00 0.00 57.07 55.43 3ciq s TYR 63 Cb 0.05 -0.27 0.13 0.00 0.38 0.00 0.00 41.96 42.25 3ciq s TYR 63 CO -0.09 -0.47 1.06 -1.17 -1.52 0.00 0.00 175.55 173.36 3ciq s LEU 64 N -2.92 -0.42 -0.12 -3.49 2.96 -0.51 -1.02 118.68 113.15 3ciq s LEU 64 Ca 0.09 0.82 0.03 0.00 -0.22 0.00 0.00 54.13 54.84 3ciq s LEU 64 Cb 0.07 1.83 0.01 0.00 0.50 0.00 0.00 46.19 48.59 3ciq s LEU 64 CO -0.09 -0.14 -0.22 -0.22 -1.32 0.00 0.00 176.35 174.36 3ciq s LEU 65 N 0.22 2.08 -0.09 -0.68 2.96 -1.26 -0.90 118.68 121.01 3ciq s LEU 65 Ca 0.03 -0.58 -0.00 0.00 -0.22 0.00 0.00 54.13 53.36 3ciq s LEU 65 Cb -0.05 -1.41 -0.03 0.00 0.50 0.00 0.00 46.19 45.20 3ciq s LEU 65 CO -0.07 0.11 -0.05 -0.31 -1.32 0.00 0.00 176.35 174.71 3ciq s TYR 66 N 0.65 3.00 0.04 5.38 1.51 0.37 -0.43 117.35 127.87 3ciq s TYR 66 Ca -0.11 0.00 -0.17 0.00 -1.01 0.00 0.00 57.07 55.78 3ciq s TYR 66 Cb -0.16 -1.77 0.03 0.00 -0.11 0.00 0.00 41.96 39.95 3ciq s TYR 66 CO 0.02 0.30 0.39 1.52 -1.11 0.00 0.00 175.55 176.66 3ciq s TYR 67 N -0.63 -0.23 -0.04 2.71 1.13 0.73 0.56 117.35 121.58 3ciq s TYR 67 Ca 0.10 0.18 -0.17 0.00 -1.41 0.00 0.00 57.07 55.77 3ciq s TYR 67 Cb -0.12 0.19 0.03 0.00 -1.10 0.00 0.00 41.96 40.96 3ciq s TYR 67 CO 0.02 -0.55 0.37 -0.08 -2.51 0.00 0.00 175.55 172.80 3ciq s THR 68 N -2.43 0.04 0.16 -3.49 -1.32 -0.98 -0.53 115.64 107.10 3ciq s THR 68 Ca -0.06 -0.33 -0.30 0.00 -1.21 0.00 0.00 61.69 59.79 3ciq s THR 68 Cb -0.01 -0.65 -0.07 0.00 -1.51 0.00 0.00 72.50 70.26 3ciq s THR 68 CO -0.02 -0.18 1.04 -0.70 -2.21 0.00 0.00 174.62 172.55 3ciq s GLU 69 N -1.03 4.65 0.14 7.08 2.12 -1.26 -0.90 118.70 129.50 3ciq s GLU 69 Ca -0.11 1.61 -0.20 0.00 0.36 0.00 0.00 54.97 56.63 3ciq s GLU 69 Cb -0.04 -3.31 0.05 0.00 0.26 0.00 0.00 34.13 31.09 3ciq s GLU 69 CO 0.04 0.15 0.51 -0.59 -0.54 0.00 0.00 175.26 174.84 3ciq s PHE 70 N -0.22 -0.39 -0.23 5.30 -0.71 0.31 -4.94 117.98 117.11 3ciq s PHE 70 Ca 0.48 0.13 0.00 0.00 -1.04 0.00 0.00 56.93 56.50 3ciq s PHE 70 Cb -0.27 0.42 0.03 0.00 -1.21 0.00 0.00 43.02 41.99 3ciq s PHE 70 CO 0.33 -0.78 -0.12 0.95 -1.34 0.00 0.00 175.22 174.26 3ciq s THR 71 N -3.76 2.48 0.26 -4.49 -4.23 -1.26 -0.25 115.64 104.39 3ciq s THR 71 Ca 0.02 -1.11 -0.30 0.00 -1.18 0.00 0.00 61.69 59.12 3ciq s THR 71 Cb 0.00 -2.23 -0.09 0.00 1.34 0.00 0.00 72.50 71.52 3ciq s THR 71 CO -0.12 0.27 1.04 -2.16 -0.54 0.00 0.00 174.62 173.10 3ciq s PRO 72 N 1.27 4.72 0.23 3.99 0.04 -1.26 -4.82 135.00 139.18 3ciq s PRO 72 Ca -0.00 1.68 0.01 0.00 0.04 0.00 0.00 61.00 62.72 3ciq s PRO 72 Cb -0.16 -3.23 -0.05 0.00 0.04 0.00 0.00 34.50 31.10 3ciq s PRO 72 CO -0.07 0.33 0.09 0.95 0.04 0.00 0.00 177.00 178.33 3ciq s THR 73 N -1.11 0.42 0.36 1.26 -4.23 -1.26 -0.37 115.64 110.71 3ciq s THR 73 Ca 0.43 -1.99 0.06 0.00 -1.18 0.00 0.00 61.69 59.01 3ciq s THR 73 Cb -0.29 -2.51 0.19 0.00 1.34 0.00 0.00 72.50 71.22 3ciq s THR 73 CO 0.37 -0.08 1.93 -0.33 -0.54 0.00 0.00 174.62 175.97 3ciq h GLU 74 N 2.50 0.49 0.00 3.99 5.08 -2.00 -3.16 114.58 121.49 3ciq h GLU 74 Ca -0.37 -0.08 -0.24 0.00 -1.00 0.00 0.00 59.36 57.67 3ciq h GLU 74 Cb 1.24 -0.08 0.01 0.00 0.50 0.00 0.00 28.75 30.41 3ciq h GLU 74 CO 0.59 0.48 -0.97 1.57 -1.00 0.00 0.00 179.01 179.68 3ciq h LYS 75 N 0.48 0.47 -6.72 2.33 2.10 -2.02 -3.46 116.57 109.75 3ciq h LYS 75 Ca 0.11 -0.51 -0.50 0.00 -2.00 0.00 0.00 60.65 57.76 3ciq h LYS 75 Cb 0.23 0.15 -0.02 0.00 -0.90 0.00 0.00 32.23 31.69 3ciq h LYS 75 CO -0.00 1.15 0.37 -0.51 -2.00 0.00 0.00 179.45 178.46 3ciq s ASP 76 N -7.13 7.57 -0.07 7.07 1.01 -1.20 -5.06 116.67 118.86 3ciq s ASP 76 Ca -0.07 1.96 0.05 0.00 0.71 0.00 0.00 52.55 55.21 3ciq s ASP 76 Cb 0.08 -2.61 -0.01 0.00 1.01 0.00 0.00 42.92 41.40 3ciq s ASP 76 CO 0.88 0.08 -0.23 -1.61 0.21 0.00 0.00 175.17 174.50 3ciq s GLU 77 N -0.98 2.72 0.08 8.23 0.41 -1.26 -4.77 118.70 123.13 3ciq s GLU 77 Ca 0.43 -0.86 0.09 0.00 -0.41 0.00 0.00 54.97 54.22 3ciq s GLU 77 Cb -0.26 -2.25 -0.03 0.00 -1.78 0.00 0.00 34.13 29.80 3ciq s GLU 77 CO 0.33 0.35 -0.25 0.71 -0.49 0.00 0.00 175.26 175.91 3ciq s TYR 78 N -0.07 2.15 0.16 1.61 1.51 -1.26 -0.01 117.35 121.44 3ciq s TYR 78 Ca -0.06 -0.40 -0.14 0.00 -1.01 0.00 0.00 57.07 55.47 3ciq s TYR 78 Cb -0.14 -1.22 0.02 0.00 -0.11 0.00 0.00 41.96 40.50 3ciq s TYR 78 CO 0.05 0.21 0.40 0.00 -1.11 0.00 0.00 175.55 175.09 3ciq s ALA 79 N -0.95 -0.62 -0.14 3.71 0.00 -0.91 -1.60 121.76 121.26 3ciq s ALA 79 Ca 0.11 -0.39 0.00 0.00 0.00 0.00 0.00 51.96 51.69 3ciq s ALA 79 Cb -0.10 0.78 -0.01 0.00 0.00 0.00 0.00 23.12 23.80 3ciq s ALA 79 CO 0.04 -0.69 -0.15 0.00 0.00 0.00 0.00 175.76 174.95 3ciq s ARG 81 N 0.61 3.24 -0.09 0.00 3.52 0.76 -1.19 118.95 125.80 3ciq s ARG 81 Ca -0.09 -0.64 0.02 0.00 -0.13 0.00 0.00 55.73 54.89 3ciq s ARG 81 Cb -0.16 -2.64 0.01 0.00 -1.56 0.00 0.00 34.95 30.61 3ciq s ARG 81 CO 0.03 0.32 -0.15 0.08 -0.81 0.00 0.00 175.30 174.77 3ciq s VAL 82 N 0.08 1.40 -0.14 7.11 1.01 -0.81 -0.49 120.40 128.56 3ciq s VAL 82 Ca -0.04 -0.61 -0.03 0.00 0.00 0.00 0.00 61.98 61.30 3ciq s VAL 82 Cb -0.14 -1.27 -0.03 0.00 0.00 0.00 0.00 36.38 34.94 3ciq s VAL 82 CO 0.04 0.42 -0.04 0.20 0.00 0.00 0.00 175.10 175.72 3ciq s ASN 83 N 0.77 4.78 0.04 3.32 0.01 0.48 -2.41 114.94 121.94 3ciq s ASN 83 Ca -0.12 -0.10 -0.15 0.00 -0.71 0.00 0.00 52.86 51.78 3ciq s ASN 83 Cb -0.16 -1.67 0.02 0.00 0.41 0.00 0.00 41.25 39.85 3ciq s ASN 83 CO 0.02 0.21 0.33 -2.28 -1.51 0.00 0.00 177.10 173.88 3ciq s HIS 84 N 0.11 -0.16 0.31 2.20 2.46 -1.26 -2.12 115.29 116.84 3ciq s HIS 84 Ca -0.01 0.06 0.35 0.00 0.47 0.00 0.00 55.06 55.93 3ciq s HIS 84 Cb -0.14 0.13 1.64 0.00 -0.13 0.00 0.00 32.58 34.09 3ciq s HIS 84 CO 0.03 -0.51 2.10 -0.39 -2.47 0.00 0.00 174.74 173.49 3ciq h VAL 85 N 3.21 0.14 0.00 0.89 -1.51 -1.95 -1.94 116.25 115.09 3ciq h VAL 85 Ca -0.31 -0.42 -0.11 0.00 -1.23 0.00 0.00 66.70 64.62 3ciq h VAL 85 Cb 1.20 1.36 -0.02 0.00 -2.13 0.00 0.00 31.29 31.70 3ciq h VAL 85 CO 0.45 0.04 -0.54 0.71 -1.23 0.00 0.00 177.57 177.00 3ciq h THR 86 N 0.00 1.14 -3.38 7.19 1.35 -1.96 -3.44 112.91 113.82 3ciq h THR 86 Ca -0.00 -2.02 -0.59 0.00 -0.55 0.00 0.00 66.41 63.25 3ciq h THR 86 Cb 0.36 2.17 -0.10 0.00 -1.73 0.00 0.00 68.15 68.85 3ciq h THR 86 CO 0.00 0.53 -0.17 -0.76 -0.25 0.00 0.00 175.52 174.87 3ciq s LEU 87 N -7.10 4.22 -0.07 3.87 1.43 -0.73 -4.96 118.68 115.34 3ciq s LEU 87 Ca 0.00 0.67 -0.25 0.00 -1.03 0.00 0.00 54.13 53.52 3ciq s LEU 87 Cb 0.11 -2.60 -0.25 0.00 0.03 0.00 0.00 46.19 43.48 3ciq s LEU 87 CO 0.73 -0.03 0.96 0.77 0.23 0.00 0.00 176.35 179.01 3ciq h SER 88 N 6.99 0.23 -3.15 2.29 4.64 -1.85 -3.43 113.55 119.27 3ciq h SER 88 Ca -0.39 -0.85 -0.67 0.00 -0.47 0.00 0.00 61.79 59.42 3ciq h SER 88 Cb 1.17 -0.07 -0.12 0.00 -0.31 0.00 0.00 62.40 63.07 3ciq h SER 88 CO 0.74 1.05 -0.59 -1.10 -0.87 0.00 0.00 176.83 176.07 3ciq s GLN 89 N -2.85 3.05 0.12 4.77 1.11 -1.26 -5.08 119.66 119.51 3ciq s GLN 89 Ca -0.16 -0.43 -0.31 0.00 0.01 0.00 0.00 55.36 54.47 3ciq s GLN 89 Cb 0.00 -2.85 -0.11 0.00 -1.01 0.00 0.00 33.01 29.04 3ciq s GLN 89 CO 0.75 0.68 1.84 -0.35 0.01 0.00 0.00 175.29 178.22 3ciq n PRO 90 N 1.63 2.77 -2.91 2.91 -0.04 -1.26 -4.95 135.00 133.15 3ciq n PRO 90 Ca -0.16 1.01 -0.42 0.00 -0.04 0.00 0.00 63.50 63.89 3ciq n PRO 90 Cb 0.53 -2.90 -0.05 0.00 -0.04 0.00 0.00 33.50 31.05 3ciq n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3ciq s LYS 91 N 2.73 3.95 -0.20 0.54 2.20 -1.01 -4.88 119.74 123.07 3ciq s LYS 91 Ca 0.82 0.61 -0.07 0.00 -0.36 0.00 0.00 55.97 56.97 3ciq s LYS 91 Cb -0.49 -3.74 -0.03 0.00 -1.51 0.00 0.00 37.83 32.06 3ciq s LYS 91 CO 0.38 -0.73 0.04 0.42 -0.36 0.00 0.00 175.35 175.10 3ciq s ILE 92 N 3.05 4.42 -0.18 5.43 1.01 -1.26 -1.93 121.20 131.75 3ciq s ILE 92 Ca 0.34 -0.15 -0.02 0.00 0.00 0.00 0.00 60.65 60.82 3ciq s ILE 92 Cb -0.14 -3.01 -0.01 0.00 0.01 0.00 0.00 42.46 39.32 3ciq s ILE 92 CO 0.13 0.42 -0.10 -0.69 0.00 0.00 0.00 174.94 174.71 3ciq s VAL 93 N 0.80 3.03 0.51 2.92 1.01 -0.34 -4.96 120.40 123.38 3ciq s VAL 93 Ca 0.02 -0.63 -0.20 0.00 0.00 0.00 0.00 61.98 61.18 3ciq s VAL 93 Cb -0.14 -2.33 -0.07 0.00 0.00 0.00 0.00 36.38 33.85 3ciq s VAL 93 CO 0.02 0.48 1.07 -0.75 0.00 0.00 0.00 175.10 175.93 3ciq s LYS 94 N 1.01 3.60 0.19 2.72 2.20 -1.26 -1.54 119.74 126.66 3ciq s LYS 94 Ca -0.01 1.44 -0.30 0.00 -0.36 0.00 0.00 55.97 56.74 3ciq s LYS 94 Cb -0.15 -2.06 -0.08 0.00 -1.51 0.00 0.00 37.83 34.04 3ciq s LYS 94 CO -0.01 -0.61 1.03 -0.46 -0.36 0.00 0.00 175.35 174.94 3ciq s TRP 95 N -1.94 3.73 0.42 4.03 -0.00 -0.62 -4.87 118.94 119.69 3ciq s TRP 95 Ca 0.69 1.73 0.08 0.00 -0.00 0.00 0.00 56.10 58.60 3ciq s TRP 95 Cb -0.19 -3.16 0.91 0.00 -0.00 0.00 0.00 33.47 31.03 3ciq s TRP 95 CO 0.24 -0.18 2.07 0.22 -0.00 0.00 0.00 176.95 179.29 3ciq h ASP 96 N 4.78 0.40 -0.02 5.86 1.82 -1.91 -3.48 116.42 123.87 3ciq h ASP 96 Ca -0.45 -0.01 0.00 0.00 -0.39 0.00 0.00 57.03 56.18 3ciq h ASP 96 Cb 1.21 -0.10 0.00 0.00 0.68 0.00 0.00 39.33 41.12 3ciq h ASP 96 CO 0.70 0.30 0.00 0.54 -1.61 0.00 0.00 179.24 179.17