#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 0.70 -0.11 2.02 -4.36 -1.26 -5.16 121.20 113.03 3ciq s ILE 1 Ca 0.00 -1.90 -0.03 0.00 -0.26 0.00 0.00 60.65 58.46 3ciq s ILE 1 Cb 0.00 -1.64 0.04 0.00 1.25 0.00 0.00 42.46 42.11 3ciq s ILE 1 CO 0.00 -0.85 0.06 -1.58 0.24 0.00 0.00 174.94 172.81 3ciq s GLN 2 N -3.73 0.12 0.07 0.37 2.00 -1.26 -4.87 119.66 112.36 3ciq s GLN 2 Ca 0.11 0.10 0.09 0.00 -2.00 0.00 0.00 55.36 53.66 3ciq s GLN 2 Cb 0.05 -1.20 -0.03 0.00 0.80 0.00 0.00 33.01 32.62 3ciq s GLN 2 CO -0.04 -0.48 -0.23 1.03 -0.50 0.00 0.00 175.29 175.06 3ciq s ARG 3 N 2.11 1.45 0.24 1.67 1.81 -1.26 -5.08 118.95 119.88 3ciq s ARG 3 Ca 0.03 -1.11 -0.30 0.00 -1.72 0.00 0.00 55.73 52.64 3ciq s ARG 3 Cb -0.14 -1.68 -0.10 0.00 -0.45 0.00 0.00 34.95 32.58 3ciq s ARG 3 CO -0.06 0.42 1.43 0.95 -0.68 0.00 0.00 175.30 177.36 3ciq s THR 4 N -0.92 2.73 0.58 0.02 -4.23 -1.26 -4.37 115.64 108.19 3ciq s THR 4 Ca 0.10 0.61 -0.20 0.00 -1.18 0.00 0.00 61.69 61.01 3ciq s THR 4 Cb -0.10 -3.39 -0.04 0.00 1.34 0.00 0.00 72.50 70.32 3ciq s THR 4 CO 0.03 0.09 1.30 -0.81 -0.54 0.00 0.00 174.62 174.69 3ciq n PRO 5 N 2.49 1.43 -4.09 3.99 -0.04 -1.26 -4.93 135.00 132.59 3ciq n PRO 5 Ca 0.07 0.54 -0.36 0.00 -0.04 0.00 0.00 63.50 63.71 3ciq n PRO 5 Cb 0.40 -2.52 -0.08 0.00 -0.04 0.00 0.00 33.50 31.27 3ciq n PRO 5 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 3ciq s LYS 6 N -3.01 3.40 -0.12 0.54 -0.14 0.77 -4.95 119.74 116.23 3ciq s LYS 6 Ca 0.75 -0.28 0.01 0.00 -1.36 0.00 0.00 55.97 55.09 3ciq s LYS 6 Cb -0.41 -3.05 0.02 0.00 -1.68 0.00 0.00 37.83 32.71 3ciq s LYS 6 CO 0.46 0.63 -0.13 0.42 -0.76 0.00 0.00 175.35 175.97 3ciq s ILE 7 N -0.64 1.41 -0.19 2.17 1.01 -1.26 -1.51 121.20 122.19 3ciq s ILE 7 Ca 0.12 -0.56 -0.05 0.00 0.00 0.00 0.00 60.65 60.15 3ciq s ILE 7 Cb -0.12 -1.32 -0.03 0.00 0.01 0.00 0.00 42.46 41.00 3ciq s ILE 7 CO 0.02 0.43 0.00 -1.10 0.00 0.00 0.00 174.94 174.29 3ciq s GLN 8 N 1.26 3.68 -0.22 2.79 -1.52 0.02 -4.97 119.66 120.71 3ciq s GLN 8 Ca -0.01 -0.50 -0.00 0.00 -1.95 0.00 0.00 55.36 52.90 3ciq s GLN 8 Cb -0.14 -3.06 0.03 0.00 -0.22 0.00 0.00 33.01 29.61 3ciq s GLN 8 CO -0.05 0.09 -0.13 0.08 -0.25 0.00 0.00 175.29 175.03 3ciq s VAL 9 N 0.79 2.47 0.13 1.09 1.01 -1.26 -0.64 120.40 123.99 3ciq s VAL 9 Ca 0.00 -1.03 -0.13 0.00 0.00 0.00 0.00 61.98 60.83 3ciq s VAL 9 Cb -0.14 -2.19 0.02 0.00 0.00 0.00 0.00 36.38 34.07 3ciq s VAL 9 CO 0.02 0.33 0.33 -0.72 0.00 0.00 0.00 175.10 175.06 3ciq s TYR 10 N 1.29 0.02 0.17 5.22 1.13 -0.90 -4.67 117.35 119.60 3ciq s TYR 10 Ca 0.01 -0.38 -0.10 0.00 -1.41 0.00 0.00 57.07 55.19 3ciq s TYR 10 Cb -0.15 0.13 -0.07 0.00 -1.10 0.00 0.00 41.96 40.77 3ciq s TYR 10 CO -0.08 -0.69 0.49 -1.54 -2.51 0.00 0.00 175.55 171.23 3ciq s SER 11 N -2.86 6.66 0.11 -0.18 1.04 -1.26 0.28 113.70 117.49 3ciq s SER 11 Ca 0.07 0.89 -0.32 0.00 0.48 0.00 0.00 55.95 57.06 3ciq s SER 11 Cb 0.03 -2.21 -0.12 0.00 0.10 0.00 0.00 66.02 63.82 3ciq s SER 11 CO -0.08 0.04 1.58 -0.09 0.98 0.00 0.00 173.24 175.66 3ciq h ARG 12 N 3.07 -0.68 -6.11 4.02 9.65 -0.88 -3.43 114.38 120.01 3ciq h ARG 12 Ca -0.48 0.05 -0.51 0.00 -1.10 0.00 0.00 59.98 57.94 3ciq h ARG 12 Cb 1.18 0.15 -0.05 0.00 -1.39 0.00 0.00 29.97 29.87 3ciq h ARG 12 CO 0.68 -0.45 -0.43 -0.06 2.80 0.00 0.00 179.97 182.51 3ciq s PHE 13 N -5.88 2.72 0.29 2.20 0.40 -1.26 -5.02 117.98 111.43 3ciq s PHE 13 Ca -0.16 -0.47 -0.29 0.00 -0.60 0.00 0.00 56.93 55.41 3ciq s PHE 13 Cb 0.07 -2.01 -0.14 0.00 0.51 0.00 0.00 43.02 41.46 3ciq s PHE 13 CO 0.62 0.04 1.09 -0.35 0.70 0.00 0.00 175.22 177.33 3ciq n PRO 14 N -1.41 1.51 -2.25 0.24 -0.04 -1.26 -4.89 135.00 126.89 3ciq n PRO 14 Ca 0.01 0.53 -0.43 0.00 -0.04 0.00 0.00 63.50 63.57 3ciq n PRO 14 Cb 0.62 -1.96 -0.02 0.00 -0.04 0.00 0.00 33.50 32.09 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 -0.94 3.59 -0.25 0.55 0.00 -1.26 -5.00 121.76 118.45 3ciq s ALA 15 Ca 0.60 0.59 0.01 0.00 0.00 0.00 0.00 51.96 53.17 3ciq s ALA 15 Cb -0.69 -3.70 0.07 0.00 0.00 0.00 0.00 23.12 18.80 3ciq s ALA 15 CO 0.59 -1.36 -0.04 -1.21 0.00 0.00 0.00 175.76 173.73 3ciq s GLU 16 N 3.84 1.65 -0.17 0.00 0.41 -1.26 -5.09 118.70 118.08 3ciq s GLU 16 Ca 0.63 -1.13 -0.36 0.00 -0.41 0.00 0.00 54.97 53.70 3ciq s GLU 16 Cb -0.26 -2.66 -0.13 0.00 -1.78 0.00 0.00 34.13 29.31 3ciq s GLU 16 CO 0.22 -0.65 1.88 0.09 -0.49 0.00 0.00 175.26 176.31 3ciq n ASN 17 N 4.61 3.08 0.00 -0.19 3.02 -1.26 -1.79 115.26 122.72 3ciq n ASN 17 Ca -0.10 0.94 0.00 0.00 -0.03 0.00 0.00 54.58 55.38 3ciq n ASN 17 Cb 0.43 -1.31 0.00 0.00 -0.61 0.00 0.00 39.78 38.30 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 4.57 2.07 3.52 7.41 0.00 0.16 -4.99 105.19 117.92 3ciq n GLY 18 Ca 0.25 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.98 3ciq n GLY 18 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3ciq s LYS 19 N -0.79 1.91 0.49 1.61 -2.85 -0.74 -4.96 119.74 114.41 3ciq s LYS 19 Ca 0.00 -1.14 -0.23 0.00 -1.00 0.00 0.00 55.97 53.60 3ciq s LYS 19 Cb 0.00 -2.18 -0.06 0.00 -2.06 0.00 0.00 37.83 33.53 3ciq s LYS 19 CO 0.00 0.48 1.33 0.45 0.10 0.00 0.00 175.35 177.71 3ciq s SER 20 N -2.22 5.69 0.31 0.03 0.15 -1.26 -4.34 113.70 112.06 3ciq s SER 20 Ca 0.20 2.69 -0.10 0.00 0.70 0.00 0.00 55.95 59.44 3ciq s SER 20 Cb -0.11 -2.63 0.04 0.00 -1.71 0.00 0.00 66.02 61.61 3ciq s SER 20 CO 0.12 -1.28 0.60 -3.20 1.20 0.00 0.00 173.24 170.68 3ciq n ASN 21 N -0.61 -1.73 -4.21 5.45 2.85 -0.06 -4.99 115.26 111.96 3ciq n ASN 21 Ca 0.08 -2.34 -0.24 0.00 -0.11 0.00 0.00 54.58 51.97 3ciq n ASN 21 Cb 0.45 2.92 -0.14 0.00 1.24 0.00 0.00 39.78 44.25 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 -3.44 1.60 -0.19 1.20 0.40 -1.26 -0.92 117.98 115.38 3ciq s PHE 22 Ca 0.15 -0.36 -0.04 0.00 -0.60 0.00 0.00 56.93 56.08 3ciq s PHE 22 Cb -0.03 -0.97 -0.02 0.00 0.51 0.00 0.00 43.02 42.51 3ciq s PHE 22 CO 0.11 0.06 -0.02 -1.17 0.70 0.00 0.00 175.22 174.90 3ciq s LEU 23 N -1.05 3.22 -0.10 -0.37 2.96 -0.07 -0.11 118.68 123.15 3ciq s LEU 23 Ca 0.06 -0.19 -0.03 0.00 -0.22 0.00 0.00 54.13 53.74 3ciq s LEU 23 Cb -0.08 -1.80 -0.04 0.00 0.50 0.00 0.00 46.19 44.77 3ciq s LEU 23 CO 0.01 0.09 0.04 0.20 -1.32 0.00 0.00 176.35 175.38 3ciq s ASN 24 N 0.82 5.55 -0.24 3.68 0.01 0.14 -2.38 114.94 122.53 3ciq s ASN 24 Ca -0.00 0.23 0.00 0.00 -0.71 0.00 0.00 52.86 52.38 3ciq s ASN 24 Cb -0.14 -1.64 0.06 0.00 0.41 0.00 0.00 41.25 39.94 3ciq s ASN 24 CO 0.02 0.38 -0.02 0.00 -1.51 0.00 0.00 177.10 175.97 3ciq s TYR 26 N 1.47 3.24 -0.13 0.00 5.04 0.19 -0.57 117.35 126.60 3ciq s TYR 26 Ca -0.03 0.37 0.01 0.00 -2.44 0.00 0.00 57.07 54.98 3ciq s TYR 26 Cb -0.18 -2.55 -0.01 0.00 0.35 0.00 0.00 41.96 39.57 3ciq s TYR 26 CO -0.08 -0.22 -0.16 0.08 -1.34 0.00 0.00 175.55 173.83 3ciq s VAL 27 N 2.03 2.71 0.16 3.14 1.01 -0.11 -0.80 120.40 128.55 3ciq s VAL 27 Ca 0.14 -0.78 0.06 0.00 0.00 0.00 0.00 61.98 61.41 3ciq s VAL 27 Cb -0.16 -2.12 -0.04 0.00 0.00 0.00 0.00 36.38 34.06 3ciq s VAL 27 CO 0.10 0.53 -0.14 -0.94 0.00 0.00 0.00 175.10 174.65 3ciq s SER 28 N 0.44 2.22 0.00 3.32 1.04 -0.57 -1.28 113.70 118.87 3ciq s SER 28 Ca -0.12 -0.93 0.00 0.00 0.48 0.00 0.00 55.95 55.38 3ciq s SER 28 Cb -0.16 -0.09 0.00 0.00 0.10 0.00 0.00 66.02 65.87 3ciq s SER 28 CO 0.06 -0.18 0.00 0.61 0.98 0.00 0.00 173.24 174.70 3ciq n GLY 29 N 0.03 -0.58 3.18 7.32 0.00 -0.67 -0.16 105.19 114.31 3ciq n GLY 29 Ca -0.11 -0.68 -0.27 0.00 0.00 0.00 0.00 46.02 44.95 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 -3.23 1.87 -0.32 1.61 0.40 -1.26 -0.67 117.98 116.37 3ciq s PHE 30 Ca 0.00 -0.50 -0.07 0.00 -0.60 0.00 0.00 56.93 55.76 3ciq s PHE 30 Cb 0.00 -1.24 0.01 0.00 0.51 0.00 0.00 43.02 42.30 3ciq s PHE 30 CO 0.00 -0.15 0.25 0.72 0.70 0.00 0.00 175.22 176.74 3ciq n HIS 31 N 2.99 -3.37 0.02 0.36 8.25 0.45 -4.74 115.22 119.19 3ciq n HIS 31 Ca -0.17 1.43 0.10 0.00 -0.26 0.00 0.00 57.72 58.82 3ciq n HIS 31 Cb 0.53 -3.78 0.53 0.00 1.12 0.00 0.00 29.99 28.39 3ciq n HIS 31 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 3ciq h PRO 32 N 2.28 0.30 -4.17 -0.41 0.13 -1.92 -3.46 132.00 124.76 3ciq h PRO 32 Ca 0.00 -0.02 -0.03 0.00 -0.87 0.00 0.00 66.00 65.08 3ciq h PRO 32 Cb 0.41 -0.07 0.00 0.00 0.13 0.00 0.00 31.00 31.48 3ciq h PRO 32 CO 0.13 0.20 -0.07 -1.13 -0.23 0.00 0.00 178.00 176.90 3ciq n SER 33 N -4.47 -0.30 -3.92 1.44 3.41 -1.26 0.21 113.62 108.72 3ciq n SER 33 Ca 0.05 -0.04 -0.25 0.00 -0.26 0.00 0.00 58.87 58.37 3ciq n SER 33 Cb 0.26 -0.09 -0.02 0.00 -0.26 0.00 0.00 64.21 64.10 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 0.52 -0.39 -4.76 4.04 9.92 -1.26 -4.79 116.55 119.83 3ciq n ASP 34 Ca -0.01 -0.98 -0.41 0.00 -0.53 0.00 0.00 54.79 52.85 3ciq n ASP 34 Cb 0.04 -3.17 -0.01 0.00 -0.64 0.00 0.00 41.12 37.34 3ciq n ASP 34 CO 0.00 0.00 0.00 -0.51 0.13 0.00 0.00 177.20 176.82 3ciq s ILE 35 N -3.93 2.26 -0.26 0.53 2.07 0.13 -4.93 121.20 117.08 3ciq s ILE 35 Ca 0.00 0.24 -0.04 0.00 -1.41 0.00 0.00 60.65 59.43 3ciq s ILE 35 Cb -0.00 -3.15 0.01 0.00 0.13 0.00 0.00 42.46 39.45 3ciq s ILE 35 CO 0.88 0.05 0.01 -1.61 -1.91 0.00 0.00 174.94 172.35 3ciq s GLU 36 N -1.03 3.09 -0.11 3.50 2.02 -0.58 -4.99 118.70 120.61 3ciq s GLU 36 Ca 0.58 -0.83 0.04 0.00 0.02 0.00 0.00 54.97 54.77 3ciq s GLU 36 Cb -0.45 -3.17 0.00 0.00 0.10 0.00 0.00 34.13 30.61 3ciq s GLU 36 CO 0.51 -0.37 -0.23 0.08 0.02 0.00 0.00 175.26 175.28 3ciq s VAL 37 N 1.44 2.01 0.06 2.63 1.01 -1.26 -0.03 120.40 126.26 3ciq s VAL 37 Ca 0.03 -0.98 0.07 0.00 0.00 0.00 0.00 61.98 61.09 3ciq s VAL 37 Cb -0.16 -1.75 -0.03 0.00 0.00 0.00 0.00 36.38 34.44 3ciq s VAL 37 CO -0.01 0.55 -0.18 -1.81 0.00 0.00 0.00 175.10 173.65 3ciq s ASP 38 N 0.45 2.14 -0.15 3.32 1.01 0.36 -4.99 116.67 118.81 3ciq s ASP 38 Ca -0.17 -0.56 -0.06 0.00 0.71 0.00 0.00 52.55 52.47 3ciq s ASP 38 Cb -0.17 -0.14 -0.04 0.00 1.01 0.00 0.00 42.92 43.58 3ciq s ASP 38 CO 0.07 0.06 0.07 -0.76 0.21 0.00 0.00 175.17 174.82 3ciq s LEU 39 N -1.45 3.94 -0.14 1.23 1.43 -1.26 -0.06 118.68 122.37 3ciq s LEU 39 Ca 0.04 0.20 -0.02 0.00 -1.03 0.00 0.00 54.13 53.32 3ciq s LEU 39 Cb -0.09 -1.97 -0.02 0.00 0.03 0.00 0.00 46.19 44.14 3ciq s LEU 39 CO 0.02 0.27 -0.09 -0.76 0.23 0.00 0.00 176.35 176.03 3ciq s LEU 40 N -0.22 2.97 -0.42 1.79 1.43 0.43 -0.99 118.68 123.67 3ciq s LEU 40 Ca 0.08 -0.23 -0.14 0.00 -1.03 0.00 0.00 54.13 52.81 3ciq s LEU 40 Cb -0.12 -1.69 0.03 0.00 0.03 0.00 0.00 46.19 44.44 3ciq s LEU 40 CO 0.01 0.17 0.30 -0.75 0.23 0.00 0.00 176.35 176.31 3ciq s LYS 41 N 0.35 2.94 -1.49 1.70 2.20 0.36 -2.03 119.74 123.77 3ciq s LYS 41 Ca -0.08 -1.11 -0.03 0.00 -0.36 0.00 0.00 55.97 54.39 3ciq s LYS 41 Cb -0.15 -3.97 0.01 0.00 -1.51 0.00 0.00 37.83 32.21 3ciq s LYS 41 CO 0.04 -0.80 0.31 0.09 -0.36 0.00 0.00 175.35 174.63 3ciq n ASN 42 N 5.14 -5.29 0.00 1.43 3.02 0.13 -1.85 115.26 117.84 3ciq n ASN 42 Ca -0.11 -0.14 0.00 0.00 -0.03 0.00 0.00 54.58 54.30 3ciq n ASN 42 Cb 0.46 -4.36 0.00 0.00 -0.61 0.00 0.00 39.78 35.27 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 -1.20 2.17 3.85 7.41 0.00 -1.26 -5.04 105.19 111.13 3ciq n GLY 43 Ca -0.14 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.51 3ciq n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3ciq s GLU 44 N -0.69 3.82 0.11 1.61 2.12 -0.77 -4.97 118.70 119.94 3ciq s GLU 44 Ca 0.00 0.29 -0.31 0.00 0.36 0.00 0.00 54.97 55.31 3ciq s GLU 44 Cb 0.00 -3.15 -0.08 0.00 0.26 0.00 0.00 34.13 31.16 3ciq s GLU 44 CO 0.00 0.66 1.44 0.50 -0.54 0.00 0.00 175.26 177.32 3ciq s ARG 45 N -1.34 4.29 0.01 4.30 3.52 -1.26 -0.49 118.95 127.98 3ciq s ARG 45 Ca 0.26 2.14 -0.30 0.00 -0.13 0.00 0.00 55.73 57.70 3ciq s ARG 45 Cb -0.15 -3.27 -0.03 0.00 -1.56 0.00 0.00 34.95 29.93 3ciq s ARG 45 CO 0.14 -0.50 0.96 0.42 -0.81 0.00 0.00 175.30 175.51 3ciq s ILE 46 N 1.30 4.82 -0.02 4.11 1.01 -0.16 -4.87 121.20 127.39 3ciq s ILE 46 Ca 0.66 2.03 -0.25 0.00 0.00 0.00 0.00 60.65 63.10 3ciq s ILE 46 Cb -0.38 -4.31 -0.18 0.00 0.01 0.00 0.00 42.46 37.60 3ciq s ILE 46 CO 0.30 0.19 1.16 -0.08 0.00 0.00 0.00 174.94 176.51 3ciq h GLU 47 N 6.61 -0.13 -2.67 2.79 4.57 -1.94 -3.38 114.58 120.43 3ciq h GLU 47 Ca -0.41 0.01 -0.80 0.00 -1.18 0.00 0.00 59.36 56.98 3ciq h GLU 47 Cb 1.22 0.03 -0.29 0.00 -0.16 0.00 0.00 28.75 29.55 3ciq h GLU 47 CO 0.75 0.31 0.77 1.63 -1.18 0.00 0.00 179.01 181.29 3ciq n LYS 48 N -4.93 4.68 -3.57 1.92 5.02 -1.26 -5.00 118.16 115.02 3ciq n LYS 48 Ca -0.09 -4.61 -0.32 0.00 -2.02 0.00 0.00 58.31 51.28 3ciq n LYS 48 Cb 0.26 -2.48 -0.05 0.00 -0.02 0.00 0.00 35.03 32.74 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 -3.30 5.07 0.26 -0.18 -7.23 -1.26 -4.74 120.40 109.02 3ciq s VAL 49 Ca 0.34 0.28 0.09 0.00 -1.81 0.00 0.00 61.98 60.88 3ciq s VAL 49 Cb 0.10 -3.63 -0.05 0.00 0.56 0.00 0.00 36.38 33.36 3ciq s VAL 49 CO 0.03 0.07 -0.14 -1.61 -0.31 0.00 0.00 175.10 173.14 3ciq s GLU 50 N -2.51 1.53 0.02 4.82 2.02 0.39 -4.98 118.70 119.99 3ciq s GLU 50 Ca 0.41 -1.72 -0.04 0.00 0.02 0.00 0.00 54.97 53.64 3ciq s GLU 50 Cb -0.12 -1.38 -0.01 0.00 0.10 0.00 0.00 34.13 32.71 3ciq s GLU 50 CO 0.22 0.19 0.06 -3.38 0.02 0.00 0.00 175.26 172.38 3ciq s HIS 51 N -2.80 0.17 1.03 1.61 -3.43 -1.26 -0.12 115.29 110.48 3ciq s HIS 51 Ca 0.27 -0.39 -0.15 0.00 -0.80 0.00 0.00 55.06 54.00 3ciq s HIS 51 Cb -0.01 -0.13 0.20 0.00 -1.43 0.00 0.00 32.58 31.22 3ciq s HIS 51 CO 0.11 -0.27 1.13 -1.54 -2.00 0.00 0.00 174.74 172.18 3ciq s SER 52 N -1.62 2.43 0.81 7.38 1.04 0.42 -5.00 113.70 119.16 3ciq s SER 52 Ca -0.12 0.86 -0.12 0.00 0.48 0.00 0.00 55.95 57.05 3ciq s SER 52 Cb -0.07 -1.32 0.08 0.00 0.10 0.00 0.00 66.02 64.82 3ciq s SER 52 CO -0.01 -3.21 1.16 -1.81 0.98 0.00 0.00 173.24 170.34 3ciq s ASP 53 N -3.90 3.77 -0.14 7.02 1.01 -1.26 -4.70 116.67 118.47 3ciq s ASP 53 Ca 0.67 2.18 -0.23 0.00 0.71 0.00 0.00 52.55 55.89 3ciq s ASP 53 Cb -0.14 -2.57 -0.03 0.00 1.01 0.00 0.00 42.92 41.20 3ciq s ASP 53 CO 0.55 -2.54 0.69 -0.22 0.21 0.00 0.00 175.17 173.86 3ciq s LEU 54 N -5.87 4.22 -0.07 1.23 2.96 -1.26 -4.61 118.68 115.27 3ciq s LEU 54 Ca 0.69 1.03 -0.08 0.00 -0.22 0.00 0.00 54.13 55.55 3ciq s LEU 54 Cb -0.24 -3.02 -0.04 0.00 0.50 0.00 0.00 46.19 43.39 3ciq s LEU 54 CO 0.52 -0.23 0.21 -0.44 -1.32 0.00 0.00 176.35 175.09 3ciq s SER 55 N 1.01 6.47 0.09 3.68 0.01 -0.21 -4.98 113.70 119.78 3ciq s SER 55 Ca 0.34 0.55 -0.11 0.00 1.31 0.00 0.00 55.95 58.03 3ciq s SER 55 Cb -0.17 -2.09 0.01 0.00 0.21 0.00 0.00 66.02 63.98 3ciq s SER 55 CO 0.13 0.36 0.26 0.72 0.41 0.00 0.00 173.24 175.12 3ciq s PHE 56 N -1.11 0.03 0.49 2.43 -0.12 -1.26 -1.06 117.98 117.37 3ciq s PHE 56 Ca 0.20 -0.40 0.03 0.00 -0.05 0.00 0.00 56.93 56.71 3ciq s PHE 56 Cb -0.13 0.04 -0.03 0.00 -0.63 0.00 0.00 43.02 42.28 3ciq s PHE 56 CO 0.09 -0.58 0.04 -1.54 -0.05 0.00 0.00 175.22 173.18 3ciq s SER 57 N -2.76 4.13 0.35 1.98 1.04 -0.80 -5.00 113.70 112.64 3ciq s SER 57 Ca 0.03 -1.53 0.16 0.00 0.48 0.00 0.00 55.95 55.09 3ciq s SER 57 Cb 0.03 0.26 1.08 0.00 0.10 0.00 0.00 66.02 67.50 3ciq s SER 57 CO -0.11 -0.77 1.69 0.11 0.98 0.00 0.00 173.24 175.14 3ciq h LYS 58 N 1.40 0.36 -0.22 4.02 1.57 -2.03 0.34 116.57 122.01 3ciq h LYS 58 Ca -0.43 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.32 3ciq h LYS 58 Cb 1.29 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.52 3ciq h LYS 58 CO 0.74 0.24 0.00 -0.40 -0.57 0.00 0.00 179.45 179.46 3ciq n ASP 59 N -4.92 1.30 -1.81 0.86 5.75 -1.26 -4.90 116.55 111.57 3ciq n ASP 59 Ca 0.30 -1.90 -0.16 0.00 -0.01 0.00 0.00 54.79 53.02 3ciq n ASP 59 Cb 0.96 -0.14 -0.01 0.00 -1.03 0.00 0.00 41.12 40.90 3ciq n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3ciq n TRP 60 N 0.17 -0.71 -2.40 2.11 7.02 0.12 -4.79 117.44 118.96 3ciq n TRP 60 Ca 0.10 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.21 3ciq n TRP 60 Cb 0.22 -3.28 -0.03 0.00 -2.42 0.00 0.00 31.31 25.80 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 -2.31 6.53 0.06 -0.99 1.04 -1.26 -0.41 113.70 116.36 3ciq s SER 61 Ca 0.00 2.18 -0.04 0.00 0.48 0.00 0.00 55.95 58.57 3ciq s SER 61 Cb 0.00 -2.60 -0.02 0.00 0.10 0.00 0.00 66.02 63.50 3ciq s SER 61 CO 0.00 -0.66 0.06 0.72 0.98 0.00 0.00 173.24 174.34 3ciq s PHE 62 N -1.57 0.35 0.08 5.02 -0.71 0.16 -1.91 117.98 119.39 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 -0.26 -0.24 -0.03 0.00 -1.21 0.00 0.00 43.02 41.28 3ciq s PHE 62 CO 0.32 -0.42 0.07 1.52 -1.34 0.00 0.00 175.22 175.37 3ciq s TYR 63 N -3.61 0.44 -0.28 3.49 -0.85 -0.23 -1.67 117.35 114.64 3ciq s TYR 63 Ca 0.04 -0.92 -0.25 0.00 -0.52 0.00 0.00 57.07 55.41 3ciq s TYR 63 Cb 0.05 -0.28 0.13 0.00 0.38 0.00 0.00 41.96 42.24 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 -0.41 -1.04 118.68 113.24 3ciq s LEU 64 Ca 0.09 0.80 0.03 0.00 -0.22 0.00 0.00 54.13 54.83 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 -0.08 -0.15 -0.22 -0.22 -1.32 0.00 0.00 176.35 174.36 3ciq s LEU 65 N 0.15 2.04 -0.09 -0.68 2.96 -1.26 -0.93 118.68 120.87 3ciq s LEU 65 Ca 0.03 -0.55 -0.00 0.00 -0.22 0.00 0.00 54.13 53.38 3ciq s LEU 65 Cb -0.05 -1.36 -0.03 0.00 0.50 0.00 0.00 46.19 45.25 3ciq s LEU 65 CO -0.06 0.10 -0.05 -0.31 -1.32 0.00 0.00 176.35 174.70 3ciq s TYR 66 N 0.65 2.99 0.03 5.38 1.51 0.27 -0.44 117.35 127.75 3ciq s TYR 66 Ca -0.12 -0.03 -0.17 0.00 -1.01 0.00 0.00 57.07 55.75 3ciq s TYR 66 Cb -0.16 -1.77 0.03 0.00 -0.11 0.00 0.00 41.96 39.94 3ciq s TYR 66 CO 0.02 0.27 0.37 1.52 -1.11 0.00 0.00 175.55 176.62 3ciq s TYR 67 N -0.57 -0.21 -0.02 2.71 1.13 0.83 0.55 117.35 121.77 3ciq s TYR 67 Ca 0.09 0.17 -0.18 0.00 -1.41 0.00 0.00 57.07 55.74 3ciq s TYR 67 Cb -0.12 0.17 0.03 0.00 -1.10 0.00 0.00 41.96 40.94 3ciq s TYR 67 CO 0.02 -0.53 0.37 -0.08 -2.51 0.00 0.00 175.55 172.83 3ciq s THR 68 N -2.32 0.05 0.24 -3.49 -1.32 -1.00 -0.46 115.64 107.34 3ciq s THR 68 Ca -0.06 -0.39 -0.30 0.00 -1.21 0.00 0.00 61.69 59.73 3ciq s THR 68 Cb -0.01 -0.68 -0.09 0.00 -1.51 0.00 0.00 72.50 70.21 3ciq s THR 68 CO -0.01 -0.22 1.05 -0.70 -2.21 0.00 0.00 174.62 172.53 3ciq s GLU 69 N -1.30 4.70 -0.02 7.08 2.12 -1.26 -0.89 118.70 129.12 3ciq s GLU 69 Ca -0.13 1.69 -0.27 0.00 0.36 0.00 0.00 54.97 56.61 3ciq s GLU 69 Cb -0.04 -3.24 0.06 0.00 0.26 0.00 0.00 34.13 31.17 3ciq s GLU 69 CO 0.05 0.28 0.61 -0.59 -0.54 0.00 0.00 175.26 175.07 3ciq s PHE 70 N -0.97 -0.56 -0.36 5.30 -0.71 -0.10 -4.92 117.98 115.66 3ciq s PHE 70 Ca 0.44 0.89 -0.02 0.00 -1.04 0.00 0.00 56.93 57.20 3ciq s PHE 70 Cb -0.30 0.37 0.08 0.00 -1.21 0.00 0.00 43.02 41.97 3ciq s PHE 70 CO 0.37 -0.60 0.12 0.95 -1.34 0.00 0.00 175.22 174.71 3ciq s THR 71 N -1.54 3.14 0.39 -4.49 -4.23 -1.26 -0.88 115.64 106.76 3ciq s THR 71 Ca -0.10 -1.79 -0.27 0.00 -1.18 0.00 0.00 61.69 58.35 3ciq s THR 71 Cb -0.01 -3.02 -0.09 0.00 1.34 0.00 0.00 72.50 70.72 3ciq s THR 71 CO 0.06 -0.45 1.34 -2.16 -0.54 0.00 0.00 174.62 172.87 3ciq s PRO 72 N 1.18 4.06 0.33 3.99 0.04 -1.26 -4.76 135.00 138.57 3ciq s PRO 72 Ca 0.03 2.25 0.04 0.00 0.04 0.00 0.00 61.00 63.36 3ciq s PRO 72 Cb -0.21 -2.85 -0.06 0.00 0.04 0.00 0.00 34.50 31.41 3ciq s PRO 72 CO -0.03 -0.45 0.06 0.95 0.04 0.00 0.00 177.00 177.57 3ciq s THR 73 N -1.21 1.11 0.50 1.26 -4.23 -1.26 -0.67 115.64 111.14 3ciq s THR 73 Ca 0.55 -2.00 0.27 0.00 -1.18 0.00 0.00 61.69 59.33 3ciq s THR 73 Cb -0.40 -2.76 0.31 0.00 1.34 0.00 0.00 72.50 70.99 3ciq s THR 73 CO 0.52 0.00 2.15 -0.33 -0.54 0.00 0.00 174.62 176.42 3ciq h GLU 74 N 2.11 0.00 0.00 3.99 5.08 -1.96 -3.20 114.58 120.59 3ciq h GLU 74 Ca -0.40 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.96 3ciq h GLU 74 Cb 1.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.50 3ciq h GLU 74 CO 0.68 0.07 -0.78 1.63 -1.00 0.00 0.00 179.01 179.62 3ciq n LYS 75 N -3.81 0.02 -4.36 2.33 5.02 -1.26 -4.96 118.16 111.14 3ciq n LYS 75 Ca -0.02 -0.00 -0.33 0.00 -2.02 0.00 0.00 58.31 55.94 3ciq n LYS 75 Cb 0.17 -1.51 -0.09 0.00 -0.02 0.00 0.00 35.03 33.58 3ciq n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3ciq s ASP 76 N -3.06 4.99 -0.11 4.39 1.01 -1.21 -5.08 116.67 117.60 3ciq s ASP 76 Ca 0.09 -0.02 0.00 0.00 0.71 0.00 0.00 52.55 53.33 3ciq s ASP 76 Cb 0.17 -1.29 -0.02 0.00 1.01 0.00 0.00 42.92 42.79 3ciq s ASP 76 CO 0.79 0.30 -0.11 -0.70 0.21 0.00 0.00 175.17 175.66 3ciq s GLU 77 N -1.37 3.21 0.05 8.23 2.12 -1.26 -4.80 118.70 124.88 3ciq s GLU 77 Ca 0.17 -0.64 0.08 0.00 0.36 0.00 0.00 54.97 54.95 3ciq s GLU 77 Cb -0.11 -2.63 -0.03 0.00 0.26 0.00 0.00 34.13 31.62 3ciq s GLU 77 CO 0.08 0.34 -0.23 0.71 -0.54 0.00 0.00 175.26 175.62 3ciq s TYR 78 N 0.02 2.01 0.16 5.30 1.51 -1.26 0.18 117.35 125.28 3ciq s TYR 78 Ca -0.03 -0.39 -0.14 0.00 -1.01 0.00 0.00 57.07 55.50 3ciq s TYR 78 Cb -0.14 -1.19 0.02 0.00 -0.11 0.00 0.00 41.96 40.54 3ciq s TYR 78 CO 0.04 0.13 0.40 0.00 -1.11 0.00 0.00 175.55 175.00 3ciq s ALA 79 N -0.85 -0.58 -0.12 3.71 0.00 -0.86 0.19 121.76 123.24 3ciq s ALA 79 Ca 0.09 -0.43 0.01 0.00 0.00 0.00 0.00 51.96 51.64 3ciq s ALA 79 Cb -0.09 0.79 -0.01 0.00 0.00 0.00 0.00 23.12 23.81 3ciq s ALA 79 CO 0.02 -0.70 -0.17 0.00 0.00 0.00 0.00 175.76 174.91 3ciq s ARG 81 N 0.42 3.18 -0.08 0.00 3.52 0.92 -1.55 118.95 125.35 3ciq s ARG 81 Ca -0.13 -0.70 0.02 0.00 -0.13 0.00 0.00 55.73 54.80 3ciq s ARG 81 Cb -0.17 -2.56 0.01 0.00 -1.56 0.00 0.00 34.95 30.68 3ciq s ARG 81 CO 0.06 0.30 -0.15 0.08 -0.81 0.00 0.00 175.30 174.78 3ciq s VAL 82 N 0.12 1.40 -0.12 7.11 1.01 -0.35 -0.48 120.40 129.07 3ciq s VAL 82 Ca -0.07 -0.62 -0.02 0.00 0.00 0.00 0.00 61.98 61.28 3ciq s VAL 82 Cb -0.15 -1.26 -0.03 0.00 0.00 0.00 0.00 36.38 34.95 3ciq s VAL 82 CO 0.05 0.42 -0.06 0.20 0.00 0.00 0.00 175.10 175.70 3ciq s ASN 83 N 0.70 4.62 0.08 3.32 0.01 0.95 -1.81 114.94 122.81 3ciq s ASN 83 Ca -0.13 -0.13 -0.20 0.00 -0.71 0.00 0.00 52.86 51.69 3ciq s ASN 83 Cb -0.16 -1.55 0.05 0.00 0.41 0.00 0.00 41.25 39.99 3ciq s ASN 83 CO 0.03 0.23 0.48 -2.28 -1.51 0.00 0.00 177.10 174.06 3ciq s HIS 84 N -0.03 -0.35 -0.15 2.20 2.46 -1.26 -1.52 115.29 116.63 3ciq s HIS 84 Ca 0.00 0.26 0.27 0.00 0.47 0.00 0.00 55.06 56.06 3ciq s HIS 84 Cb -0.13 0.33 1.29 0.00 -0.13 0.00 0.00 32.58 33.94 3ciq s HIS 84 CO 0.03 -0.67 1.81 -0.39 -2.47 0.00 0.00 174.74 173.05 3ciq h VAL 85 N 2.60 0.00 0.00 0.89 -1.51 -1.94 -1.17 116.25 115.13 3ciq h VAL 85 Ca -0.32 -0.15 0.00 0.00 -1.23 0.00 0.00 66.70 65.00 3ciq h VAL 85 Cb 1.24 0.85 0.00 0.00 -2.13 0.00 0.00 31.29 31.25 3ciq h VAL 85 CO 0.43 0.00 -0.63 0.71 -1.23 0.00 0.00 177.57 176.84 3ciq h THR 86 N 0.00 0.00 -3.19 7.19 1.35 -1.96 -3.46 112.91 112.84 3ciq h THR 86 Ca 0.00 -0.58 -0.62 0.00 -0.55 0.00 0.00 66.41 64.66 3ciq h THR 86 Cb 0.20 1.18 -0.13 0.00 -1.73 0.00 0.00 68.15 67.67 3ciq h THR 86 CO 0.00 0.00 -0.52 -0.76 -0.25 0.00 0.00 175.52 173.99 3ciq s LEU 87 N -4.48 4.08 -0.11 3.87 1.43 -0.44 -4.88 118.68 118.15 3ciq s LEU 87 Ca 0.05 0.21 -0.14 0.00 -1.03 0.00 0.00 54.13 53.23 3ciq s LEU 87 Cb 0.12 -2.04 -0.27 0.00 0.03 0.00 0.00 46.19 44.04 3ciq s LEU 87 CO 0.72 0.22 0.50 0.77 0.23 0.00 0.00 176.35 178.79 3ciq h SER 88 N 6.39 0.39 -3.45 2.29 4.64 -1.90 -3.43 113.55 118.48 3ciq h SER 88 Ca -0.42 -0.86 -0.66 0.00 -0.47 0.00 0.00 61.79 59.38 3ciq h SER 88 Cb 1.17 -0.13 -0.22 0.00 -0.31 0.00 0.00 62.40 62.92 3ciq h SER 88 CO 0.71 1.69 -0.70 -1.58 -0.87 0.00 0.00 176.83 176.08 3ciq s GLN 89 N -2.50 3.26 -0.06 4.77 2.00 -1.26 -5.07 119.66 120.80 3ciq s GLN 89 Ca -0.21 -0.56 -0.36 0.00 -2.00 0.00 0.00 55.36 52.23 3ciq s GLN 89 Cb 0.05 -2.73 -0.14 0.00 0.80 0.00 0.00 33.01 30.99 3ciq s GLN 89 CO 0.76 0.40 1.69 -0.35 -0.50 0.00 0.00 175.29 177.30 3ciq n PRO 90 N 3.02 1.72 -2.72 1.67 -0.04 -1.26 -4.90 135.00 132.49 3ciq n PRO 90 Ca -0.18 0.63 -0.43 0.00 -0.04 0.00 0.00 63.50 63.48 3ciq n PRO 90 Cb 0.53 -2.38 -0.03 0.00 -0.04 0.00 0.00 33.50 31.58 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 2.68 4.24 -0.15 0.54 2.20 -0.75 -4.86 119.74 123.64 3ciq s LYS 91 Ca 0.90 1.24 -0.02 0.00 -0.36 0.00 0.00 55.97 57.73 3ciq s LYS 91 Cb -0.84 -3.64 -0.02 0.00 -1.51 0.00 0.00 37.83 31.82 3ciq s LYS 91 CO 0.52 -0.60 -0.08 0.42 -0.36 0.00 0.00 175.35 175.25 3ciq s ILE 92 N 3.11 3.50 -0.19 5.43 1.01 -1.26 -1.22 121.20 131.58 3ciq s ILE 92 Ca 0.41 -0.49 0.01 0.00 0.00 0.00 0.00 60.65 60.58 3ciq s ILE 92 Cb -0.15 -2.52 0.03 0.00 0.01 0.00 0.00 42.46 39.83 3ciq s ILE 92 CO 0.06 0.50 -0.18 -0.69 0.00 0.00 0.00 174.94 174.63 3ciq s VAL 93 N 0.46 2.04 0.14 2.92 1.01 -0.60 -4.98 120.40 121.40 3ciq s VAL 93 Ca -0.06 -1.01 -0.30 0.00 0.00 0.00 0.00 61.98 60.61 3ciq s VAL 93 Cb -0.15 -1.89 -0.07 0.00 0.00 0.00 0.00 36.38 34.28 3ciq s VAL 93 CO 0.04 0.46 0.95 -0.54 0.00 0.00 0.00 175.10 176.01 3ciq s LYS 94 N 1.28 4.74 0.38 2.72 1.02 -1.26 -0.96 119.74 127.66 3ciq s LYS 94 Ca 0.03 1.46 -0.27 0.00 0.02 0.00 0.00 55.97 57.21 3ciq s LYS 94 Cb -0.14 -3.35 -0.10 0.00 -0.52 0.00 0.00 37.83 33.72 3ciq s LYS 94 CO -0.12 0.29 1.38 -0.46 -0.92 0.00 0.00 175.35 175.52 3ciq s TRP 95 N -0.31 2.76 -0.53 3.18 -0.00 0.13 -4.95 118.94 119.21 3ciq s TRP 95 Ca 0.45 1.32 0.16 0.00 -0.00 0.00 0.00 56.10 58.03 3ciq s TRP 95 Cb -0.24 -3.81 -0.20 0.00 -0.00 0.00 0.00 33.47 29.21 3ciq s TRP 95 CO 0.30 -2.42 0.58 -0.40 -0.00 0.00 0.00 176.95 175.02 3ciq n ASP 96 N 0.35 0.90 -0.64 5.86 5.75 -1.26 -4.76 116.55 122.75 3ciq n ASP 96 Ca 0.02 -0.60 0.08 0.00 -0.01 0.00 0.00 54.79 54.28 3ciq n ASP 96 Cb 0.42 1.24 0.07 0.00 -1.03 0.00 0.00 41.12 41.81 3ciq n ASP 96 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63