#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fqn s ARG 2 N 0.00 1.59 0.33 -1.09 0.52 -0.99 -4.99 118.95 114.32 3fqn s ARG 2 Ca 0.00 -0.28 -0.21 0.00 -0.52 0.00 0.00 55.73 54.72 3fqn s ARG 2 Cb 0.00 -1.61 -0.10 0.00 0.52 0.00 0.00 34.95 33.76 3fqn s ARG 2 CO 0.00 -0.25 0.86 -0.08 0.02 0.00 0.00 175.30 175.85 3fqn s THR 3 N 1.64 4.43 0.21 0.02 -1.32 -1.26 -1.69 115.64 117.67 3fqn s THR 3 Ca 0.04 1.44 -0.30 0.00 -1.21 0.00 0.00 61.69 61.66 3fqn s THR 3 Cb -0.13 -3.79 -0.09 0.00 -1.51 0.00 0.00 72.50 66.99 3fqn s THR 3 CO -0.08 -0.03 1.28 -2.84 -2.21 0.00 0.00 174.62 170.73 3fqn s PRO 4 N -2.52 4.42 0.32 7.08 0.02 -1.26 -4.26 135.00 138.80 3fqn s PRO 4 Ca 0.53 2.02 -0.19 0.00 0.02 0.00 0.00 61.00 63.38 3fqn s PRO 4 Cb -0.14 -3.19 -0.09 0.00 0.02 0.00 0.00 34.50 31.09 3fqn s PRO 4 CO 0.19 -0.19 0.80 0.15 -0.33 0.00 0.00 177.00 177.62 3fqn s LYS 5 N -0.34 4.18 -0.05 5.54 1.02 0.83 -4.91 119.74 126.02 3fqn s LYS 5 Ca 0.55 0.89 0.01 0.00 0.02 0.00 0.00 55.97 57.44 3fqn s LYS 5 Cb -0.36 -2.53 0.02 0.00 -0.52 0.00 0.00 37.83 34.45 3fqn s LYS 5 CO 0.39 0.19 -0.05 0.42 -0.92 0.00 0.00 175.35 175.38 3fqn s ILE 6 N -1.87 0.58 -0.07 2.17 1.01 -1.26 -1.84 121.20 119.92 3fqn s ILE 6 Ca 0.53 -0.15 0.03 0.00 0.00 0.00 0.00 60.65 61.06 3fqn s ILE 6 Cb -0.12 -0.60 0.01 0.00 0.01 0.00 0.00 42.46 41.76 3fqn s ILE 6 CO 0.18 0.23 -0.16 -1.10 0.00 0.00 0.00 174.94 174.10 3fqn s GLN 7 N 0.90 2.03 -0.12 2.79 -0.21 -0.52 -5.00 119.66 119.54 3fqn s GLN 7 Ca -0.11 -0.55 0.01 0.00 0.02 0.00 0.00 55.36 54.72 3fqn s GLN 7 Cb -0.14 -1.64 -0.01 0.00 1.00 0.00 0.00 33.01 32.21 3fqn s GLN 7 CO 0.00 0.10 -0.15 0.54 -2.12 0.00 0.00 175.29 173.66 3fqn s VAL 8 N 0.49 2.87 0.11 1.09 0.11 -1.26 -0.57 120.40 123.23 3fqn s VAL 8 Ca -0.14 -0.74 -0.26 0.00 -2.93 0.00 0.00 61.98 57.92 3fqn s VAL 8 Cb -0.16 -2.18 0.07 0.00 -1.53 0.00 0.00 36.38 32.59 3fqn s VAL 8 CO 0.05 0.54 0.87 -0.72 -3.33 0.00 0.00 175.10 172.51 3fqn s TYR 9 N 0.23 -0.26 0.16 1.54 1.13 -0.49 -4.60 117.35 115.07 3fqn s TYR 9 Ca -0.10 0.01 -0.02 0.00 -1.41 0.00 0.00 57.07 55.55 3fqn s TYR 9 Cb -0.16 0.60 -0.05 0.00 -1.10 0.00 0.00 41.96 41.26 3fqn s TYR 9 CO 0.06 -0.76 0.37 -1.54 -2.51 0.00 0.00 175.55 171.16 3fqn s SER 10 N -2.75 6.42 0.18 -0.18 1.04 -1.26 -0.11 113.70 117.04 3fqn s SER 10 Ca 0.08 0.46 -0.10 0.00 0.48 0.00 0.00 55.95 56.86 3fqn s SER 10 Cb -0.02 -2.03 0.10 0.00 0.10 0.00 0.00 66.02 64.17 3fqn s SER 10 CO -0.03 0.02 1.73 -0.09 0.98 0.00 0.00 173.24 175.84 3fqn h ARG 11 N 2.43 1.00 -6.59 4.02 2.43 -1.52 -3.44 114.38 112.70 3fqn h ARG 11 Ca -0.47 -0.20 -0.65 0.00 -0.81 0.00 0.00 59.98 57.85 3fqn h ARG 11 Cb 1.18 -0.15 -0.17 0.00 -0.42 0.00 0.00 29.97 30.40 3fqn h ARG 11 CO 0.71 0.86 -0.79 -1.01 -1.51 0.00 0.00 179.97 178.22 3fqn s HIS 12 N -5.46 2.44 0.15 2.20 3.76 -1.26 -5.04 115.29 112.07 3fqn s HIS 12 Ca -0.13 -0.30 -0.34 0.00 -0.15 0.00 0.00 55.06 54.14 3fqn s HIS 12 Cb 0.14 -1.22 -0.16 0.00 1.11 0.00 0.00 32.58 32.45 3fqn s HIS 12 CO 0.82 0.48 1.28 -2.30 -0.85 0.00 0.00 174.74 174.16 3fqn n PRO 13 N 0.30 1.34 -2.65 8.40 -0.02 -1.26 -4.86 135.00 136.25 3fqn n PRO 13 Ca -0.13 0.48 -0.40 0.00 -2.02 0.00 0.00 63.50 61.43 3fqn n PRO 13 Cb 0.55 -2.06 -0.05 0.00 -0.02 0.00 0.00 33.50 31.92 3fqn n PRO 13 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3fqn s ALA 14 N 0.11 3.35 -0.09 3.55 0.00 -1.26 -5.05 121.76 122.36 3fqn s ALA 14 Ca 0.76 0.70 -0.00 0.00 0.00 0.00 0.00 51.96 53.43 3fqn s ALA 14 Cb -0.84 -3.27 0.02 0.00 0.00 0.00 0.00 23.12 19.03 3fqn s ALA 14 CO 0.49 0.03 -0.06 -1.21 0.00 0.00 0.00 175.76 175.01 3fqn s GLU 15 N -0.95 1.30 0.19 0.00 0.41 -1.26 -5.11 118.70 113.27 3fqn s GLU 15 Ca 0.44 -0.19 -0.33 0.00 -0.41 0.00 0.00 54.97 54.48 3fqn s GLU 15 Cb -0.27 -1.37 -0.14 0.00 -1.78 0.00 0.00 34.13 30.57 3fqn s GLU 15 CO 0.34 -0.22 1.50 0.09 -0.49 0.00 0.00 175.26 176.49 3fqn n ASN 16 N 4.76 2.93 0.00 -0.19 3.02 -1.26 -1.32 115.26 123.20 3fqn n ASN 16 Ca -0.14 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.52 3fqn n ASN 16 Cb 0.50 -1.42 0.00 0.00 -0.61 0.00 0.00 39.78 38.25 3fqn n ASN 16 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3fqn n GLY 17 N 2.88 0.95 3.34 7.41 0.00 0.36 -4.98 105.19 115.15 3fqn n GLY 17 Ca 0.15 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.82 3fqn n GLY 17 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3fqn s LYS 18 N -0.37 3.41 0.49 1.61 1.02 -0.44 -5.00 119.74 120.46 3fqn s LYS 18 Ca 0.00 -0.62 -0.22 0.00 0.02 0.00 0.00 55.97 55.15 3fqn s LYS 18 Cb 0.00 -2.93 -0.09 0.00 -0.52 0.00 0.00 37.83 34.29 3fqn s LYS 18 CO 0.00 -0.07 0.90 0.45 -0.92 0.00 0.00 175.35 175.71 3fqn n SER 19 N 4.42 0.69 -0.95 2.83 2.88 -1.26 -4.30 113.62 117.93 3fqn n SER 19 Ca -0.18 0.92 0.00 0.00 -1.33 0.00 0.00 58.87 58.28 3fqn n SER 19 Cb 0.51 -1.32 0.00 0.00 -0.75 0.00 0.00 64.21 62.65 3fqn n SER 19 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3fqn n ASN 20 N 0.20 0.00 -4.05 -3.46 2.85 0.78 -4.99 115.26 106.60 3fqn n ASN 20 Ca 0.11 -0.95 -0.25 0.00 -0.11 0.00 0.00 54.58 53.38 3fqn n ASN 20 Cb 0.43 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.28 3fqn n ASN 20 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3fqn s PHE 21 N -6.98 1.55 -0.25 1.20 0.08 -1.26 -1.62 117.98 110.70 3fqn s PHE 21 Ca 0.00 -0.56 -0.13 0.00 0.12 0.00 0.00 56.93 56.35 3fqn s PHE 21 Cb 0.00 -1.11 -0.04 0.00 -0.57 0.00 0.00 43.02 41.29 3fqn s PHE 21 CO 0.00 -0.27 0.30 -1.17 -0.10 0.00 0.00 175.22 173.98 3fqn s LEU 22 N 0.57 4.08 -0.06 -0.37 2.96 0.70 -1.14 118.68 125.42 3fqn s LEU 22 Ca -0.14 0.25 0.01 0.00 -0.22 0.00 0.00 54.13 54.04 3fqn s LEU 22 Cb -0.15 -2.32 -0.03 0.00 0.50 0.00 0.00 46.19 44.19 3fqn s LEU 22 CO 0.04 -0.08 -0.08 0.20 -1.32 0.00 0.00 176.35 175.11 3fqn s ASN 23 N 1.39 4.56 -0.19 3.68 0.01 0.84 -2.00 114.94 123.23 3fqn s ASN 23 Ca 0.13 -0.05 0.00 0.00 -0.71 0.00 0.00 52.86 52.23 3fqn s ASN 23 Cb -0.15 -1.12 0.05 0.00 0.41 0.00 0.00 41.25 40.44 3fqn s ASN 23 CO 0.08 0.36 -0.07 0.00 -1.51 0.00 0.00 177.10 175.96 3fqn s TYR 25 N 1.50 3.17 -0.10 0.00 5.04 0.26 -0.66 117.35 126.57 3fqn s TYR 25 Ca -0.02 -0.45 0.00 0.00 -2.44 0.00 0.00 57.07 54.17 3fqn s TYR 25 Cb -0.16 -2.35 -0.02 0.00 0.35 0.00 0.00 41.96 39.77 3fqn s TYR 25 CO -0.08 -0.41 -0.10 0.14 -1.34 0.00 0.00 175.55 173.77 3fqn s VAL 26 N 1.64 3.41 0.21 3.14 -7.23 -0.48 -1.43 120.40 119.65 3fqn s VAL 26 Ca 0.05 -0.56 -0.13 0.00 -1.81 0.00 0.00 61.98 59.53 3fqn s VAL 26 Cb -0.17 -2.41 0.00 0.00 0.56 0.00 0.00 36.38 34.37 3fqn s VAL 26 CO 0.07 0.56 0.43 -0.94 -0.31 0.00 0.00 175.10 174.90 3fqn s SER 27 N -0.28 -0.09 -0.53 4.85 1.04 -0.77 -1.03 113.70 116.90 3fqn s SER 27 Ca 0.03 -0.81 0.00 0.00 0.48 0.00 0.00 55.95 55.65 3fqn s SER 27 Cb -0.13 0.54 0.00 0.00 0.10 0.00 0.00 66.02 66.53 3fqn s SER 27 CO 0.03 -1.04 0.00 0.61 0.98 0.00 0.00 173.24 173.81 3fqn n GLY 28 N -0.32 0.74 3.84 7.32 0.00 -0.60 -0.12 105.19 116.04 3fqn n GLY 28 Ca -0.05 -0.40 -0.25 0.00 0.00 0.00 0.00 46.02 45.33 3fqn n GLY 28 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3fqn s PHE 29 N -2.03 3.20 -0.27 1.61 -0.71 -1.21 -4.33 117.98 114.25 3fqn s PHE 29 Ca 0.00 -0.03 -0.20 0.00 -1.04 0.00 0.00 56.93 55.66 3fqn s PHE 29 Cb 0.00 -1.50 0.07 0.00 -1.21 0.00 0.00 43.02 40.38 3fqn s PHE 29 CO 0.00 0.51 0.69 -1.58 -1.34 0.00 0.00 175.22 173.50 3fqn s HIS 30 N -1.88 -0.91 0.82 3.49 2.46 -0.68 -0.94 115.29 117.66 3fqn s HIS 30 Ca 0.32 1.98 -0.14 0.00 0.47 0.00 0.00 55.06 57.70 3fqn s HIS 30 Cb -0.09 0.44 0.20 0.00 -0.13 0.00 0.00 32.58 33.00 3fqn s HIS 30 CO 0.25 -0.45 0.93 -0.35 -2.47 0.00 0.00 174.74 172.65 3fqn n PRO 31 N 3.52 -1.71 0.18 2.88 -0.05 -1.26 -0.61 135.00 137.95 3fqn n PRO 31 Ca -0.17 -1.45 0.06 0.00 -0.05 0.00 0.00 63.50 61.89 3fqn n PRO 31 Cb 0.57 -1.12 0.14 0.00 -0.05 0.00 0.00 33.50 33.04 3fqn n PRO 31 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 175.50 176.11 3fqn h SER 32 N -1.76 0.00 -2.72 3.54 4.64 -1.99 -3.45 113.55 111.81 3fqn h SER 32 Ca -0.32 0.00 -0.52 0.00 -0.47 0.00 0.00 61.79 60.48 3fqn h SER 32 Cb 0.92 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 63.06 3fqn h SER 32 CO 0.22 0.31 0.97 -1.81 -0.87 0.00 0.00 176.83 175.65 3fqn s ASP 33 N -6.34 6.48 -0.06 4.97 1.01 -1.26 -4.97 116.67 116.50 3fqn s ASP 33 Ca 0.04 2.74 -0.27 0.00 0.71 0.00 0.00 52.55 55.77 3fqn s ASP 33 Cb 0.07 -2.59 0.06 0.00 1.01 0.00 0.00 42.92 41.47 3fqn s ASP 33 CO 0.70 -0.91 0.62 -0.51 0.21 0.00 0.00 175.17 175.28 3fqn s ILE 34 N 1.36 0.01 -0.21 0.77 2.07 -1.26 -4.68 121.20 119.25 3fqn s ILE 34 Ca 0.73 -0.08 -0.03 0.00 -1.41 0.00 0.00 60.65 59.86 3fqn s ILE 34 Cb -0.46 -0.93 -0.00 0.00 0.13 0.00 0.00 42.46 41.20 3fqn s ILE 34 CO 0.32 -0.04 -0.07 -1.61 -1.91 0.00 0.00 174.94 171.63 3fqn s GLU 35 N -1.05 3.30 -0.10 3.50 2.02 -0.37 -5.00 118.70 121.00 3fqn s GLU 35 Ca -0.10 -0.66 0.01 0.00 0.02 0.00 0.00 54.97 54.23 3fqn s GLU 35 Cb -0.01 -2.94 0.02 0.00 0.10 0.00 0.00 34.13 31.30 3fqn s GLU 35 CO 0.08 -0.20 -0.10 0.08 0.02 0.00 0.00 175.26 175.14 3fqn s VAL 36 N 1.45 1.11 0.04 2.63 1.01 -1.26 -0.96 120.40 124.42 3fqn s VAL 36 Ca 0.06 -0.39 0.08 0.00 0.00 0.00 0.00 61.98 61.73 3fqn s VAL 36 Cb -0.14 -1.08 -0.03 0.00 0.00 0.00 0.00 36.38 35.14 3fqn s VAL 36 CO -0.05 0.37 -0.24 -1.81 0.00 0.00 0.00 175.10 173.37 3fqn s ASP 37 N 1.29 2.85 -0.15 3.32 1.01 -0.23 -4.98 116.67 119.78 3fqn s ASP 37 Ca -0.03 -0.56 -0.08 0.00 0.71 0.00 0.00 52.55 52.60 3fqn s ASP 37 Cb -0.14 -0.25 -0.04 0.00 1.01 0.00 0.00 42.92 43.50 3fqn s ASP 37 CO -0.04 0.22 0.14 -0.76 0.21 0.00 0.00 175.17 174.93 3fqn s LEU 38 N -1.21 4.33 0.01 1.23 1.43 -1.26 -0.47 118.68 122.75 3fqn s LEU 38 Ca 0.10 0.39 0.08 0.00 -1.03 0.00 0.00 54.13 53.67 3fqn s LEU 38 Cb -0.09 -2.08 -0.03 0.00 0.03 0.00 0.00 46.19 44.02 3fqn s LEU 38 CO 0.02 0.33 -0.24 -0.76 0.23 0.00 0.00 176.35 175.93 3fqn s LEU 39 N -0.56 2.24 -0.20 1.79 1.43 0.58 -0.54 118.68 123.42 3fqn s LEU 39 Ca 0.13 -0.49 0.01 0.00 -1.03 0.00 0.00 54.13 52.74 3fqn s LEU 39 Cb -0.12 -1.36 0.04 0.00 0.03 0.00 0.00 46.19 44.78 3fqn s LEU 39 CO 0.02 0.29 -0.13 -0.75 0.23 0.00 0.00 176.35 176.00 3fqn s LYS 40 N -1.01 2.34 -1.59 1.70 2.20 -0.09 -1.82 119.74 121.46 3fqn s LYS 40 Ca 0.12 -0.88 -0.15 0.00 -0.36 0.00 0.00 55.97 54.70 3fqn s LYS 40 Cb -0.10 -2.48 0.11 0.00 -1.51 0.00 0.00 37.83 33.85 3fqn s LYS 40 CO 0.01 -0.37 0.92 0.09 -0.36 0.00 0.00 175.35 175.65 3fqn n ASN 41 N 4.64 -4.30 0.00 1.43 3.02 0.16 -1.64 115.26 118.57 3fqn n ASN 41 Ca -0.16 -0.86 0.00 0.00 -0.03 0.00 0.00 54.58 53.53 3fqn n ASN 41 Cb 0.47 -3.51 0.00 0.00 -0.61 0.00 0.00 39.78 36.14 3fqn n ASN 41 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3fqn n GLY 42 N -1.60 2.04 3.87 7.41 0.00 -1.26 -5.03 105.19 110.62 3fqn n GLY 42 Ca 0.05 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.72 3fqn n GLY 42 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3fqn s GLU 43 N -0.33 3.39 0.24 1.61 0.41 -0.65 -5.00 118.70 118.36 3fqn s GLU 43 Ca 0.00 -0.22 -0.31 0.00 -0.41 0.00 0.00 54.97 54.03 3fqn s GLU 43 Cb 0.00 -3.12 -0.12 0.00 -1.78 0.00 0.00 34.13 29.11 3fqn s GLU 43 CO 0.00 0.74 1.61 0.54 -0.49 0.00 0.00 175.26 177.67 3fqn n ARG 44 N 1.69 2.59 -2.99 1.61 1.74 -1.26 -0.91 116.66 119.13 3fqn n ARG 44 Ca -0.17 0.93 -0.40 0.00 -0.77 0.00 0.00 57.85 57.43 3fqn n ARG 44 Cb 0.54 -2.71 -0.04 0.00 -1.02 0.00 0.00 32.46 29.22 3fqn n ARG 44 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 3fqn s ILE 45 N 0.48 5.01 -0.06 0.55 1.01 0.30 -4.85 121.20 123.64 3fqn s ILE 45 Ca 0.70 1.54 -0.24 0.00 0.00 0.00 0.00 60.65 62.64 3fqn s ILE 45 Cb -0.54 -4.08 -0.19 0.00 0.01 0.00 0.00 42.46 37.65 3fqn s ILE 45 CO 0.42 0.21 0.99 -0.33 0.00 0.00 0.00 174.94 176.23 3fqn h GLU 46 N 6.84 -0.09 -4.20 2.79 4.39 -1.94 -3.39 114.58 118.99 3fqn h GLU 46 Ca -0.40 0.01 -0.73 0.00 0.34 0.00 0.00 59.36 58.58 3fqn h GLU 46 Cb 1.19 0.02 -0.11 0.00 -0.10 0.00 0.00 28.75 29.75 3fqn h GLU 46 CO 0.76 0.48 2.33 1.63 -1.16 0.00 0.00 179.01 183.06 3fqn n LYS 47 N -4.83 3.26 -4.73 2.33 4.76 -1.26 -4.93 118.16 112.76 3fqn n LYS 47 Ca -0.08 -3.22 -0.33 0.00 -2.87 0.00 0.00 58.31 51.80 3fqn n LYS 47 Cb 0.30 -3.15 -0.14 0.00 -1.84 0.00 0.00 35.03 30.20 3fqn n LYS 47 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 3fqn s VAL 48 N 2.08 3.19 0.35 -0.18 1.01 -1.26 -4.67 120.40 120.91 3fqn s VAL 48 Ca 0.45 -0.62 0.08 0.00 0.00 0.00 0.00 61.98 61.89 3fqn s VAL 48 Cb 0.08 -2.34 -0.04 0.00 0.00 0.00 0.00 36.38 34.08 3fqn s VAL 48 CO -0.02 0.52 0.16 -1.61 0.00 0.00 0.00 175.10 174.16 3fqn s GLU 49 N 0.28 2.37 0.06 2.72 2.02 -0.68 -4.94 118.70 120.51 3fqn s GLU 49 Ca -0.09 -1.58 -0.07 0.00 0.02 0.00 0.00 54.97 53.25 3fqn s GLU 49 Cb -0.15 -2.16 -0.01 0.00 0.10 0.00 0.00 34.13 31.90 3fqn s GLU 49 CO 0.05 0.06 0.14 -3.38 0.02 0.00 0.00 175.26 172.15 3fqn s HIS 50 N -2.45 0.18 0.96 1.61 -3.43 -1.26 -1.14 115.29 109.76 3fqn s HIS 50 Ca 0.39 -0.53 -0.12 0.00 -0.80 0.00 0.00 55.06 54.00 3fqn s HIS 50 Cb -0.02 -0.11 0.17 0.00 -1.43 0.00 0.00 32.58 31.19 3fqn s HIS 50 CO 0.23 -0.44 1.09 -1.54 -2.00 0.00 0.00 174.74 172.08 3fqn s SER 51 N -2.44 2.91 0.09 7.38 1.04 -0.11 -4.98 113.70 117.59 3fqn s SER 51 Ca -0.01 1.42 -0.30 0.00 0.48 0.00 0.00 55.95 57.55 3fqn s SER 51 Cb 0.02 -2.10 -0.05 0.00 0.10 0.00 0.00 66.02 63.98 3fqn s SER 51 CO -0.07 -2.99 1.05 -1.81 0.98 0.00 0.00 173.24 170.40 3fqn s ASP 52 N -3.30 7.33 -0.00 7.02 1.01 -1.26 -4.75 116.67 122.71 3fqn s ASP 52 Ca 0.65 1.87 -0.37 0.00 0.71 0.00 0.00 52.55 55.41 3fqn s ASP 52 Cb -0.19 -2.59 -0.16 0.00 1.01 0.00 0.00 42.92 41.00 3fqn s ASP 52 CO 0.58 -0.23 1.52 -0.11 0.21 0.00 0.00 175.17 177.13 3fqn n LEU 53 N 3.20 2.19 0.00 1.23 7.94 -1.26 -4.95 117.00 125.34 3fqn n LEU 53 Ca 0.05 1.09 -0.14 0.00 -1.11 0.00 0.00 56.01 55.90 3fqn n LEU 53 Cb 0.48 -1.23 -0.06 0.00 0.53 0.00 0.00 43.42 43.15 3fqn n LEU 53 CO 0.53 -0.70 -0.07 -0.24 -1.11 0.00 0.00 177.39 175.79 3fqn n SER 54 N 3.67 -0.46 -3.73 1.96 2.88 -1.21 -5.05 113.62 111.68 3fqn n SER 54 Ca 0.20 -2.58 -0.10 0.00 -1.33 0.00 0.00 58.87 55.06 3fqn n SER 54 Cb 0.20 1.20 -0.05 0.00 -0.75 0.00 0.00 64.21 64.80 3fqn n SER 54 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3fqn s PHE 55 N -2.97 -0.06 0.70 0.66 -0.12 -1.26 -1.65 117.98 113.29 3fqn s PHE 55 Ca 0.28 -0.29 -0.00 0.00 -0.05 0.00 0.00 56.93 56.88 3fqn s PHE 55 Cb 0.01 0.20 0.14 0.00 -0.63 0.00 0.00 43.02 42.75 3fqn s PHE 55 CO 0.20 -0.73 0.96 0.43 -0.05 0.00 0.00 175.22 176.03 3fqn n SER 56 N -0.23 1.31 0.19 1.98 7.64 -0.02 -4.93 113.62 119.57 3fqn n SER 56 Ca -0.13 -2.10 0.04 0.00 1.01 0.00 0.00 58.87 57.69 3fqn n SER 56 Cb 0.63 -0.62 0.47 0.00 -1.01 0.00 0.00 64.21 63.68 3fqn n SER 56 CO 0.00 0.00 0.00 0.07 -3.01 0.00 0.00 175.04 172.10 3fqn h LYS 57 N 0.00 0.07 -0.08 1.43 2.10 -2.03 0.27 116.57 118.33 3fqn h LYS 57 Ca -0.32 -0.02 0.00 0.00 -2.00 0.00 0.00 60.65 58.32 3fqn h LYS 57 Cb 1.18 -0.01 0.00 0.00 -0.90 0.00 0.00 32.23 32.50 3fqn h LYS 57 CO 0.34 0.24 0.00 -0.40 -2.00 0.00 0.00 179.45 177.64 3fqn n ASP 58 N -4.30 0.46 0.00 7.07 5.68 -1.26 -4.87 116.55 119.32 3fqn n ASP 58 Ca -0.02 -1.88 0.00 0.00 -0.50 0.00 0.00 54.79 52.39 3fqn n ASP 58 Cb 0.25 -0.05 0.00 0.00 -1.14 0.00 0.00 41.12 40.18 3fqn n ASP 58 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3fqn n TRP 59 N -0.31 0.00 -2.41 2.11 7.02 0.08 -5.01 117.44 118.92 3fqn n TRP 59 Ca 0.06 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.17 3fqn n TRP 59 Cb 0.09 -0.15 -0.03 0.00 -2.42 0.00 0.00 31.31 28.80 3fqn n TRP 59 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3fqn s SER 60 N -3.09 6.53 0.41 -0.99 1.04 -1.26 -4.68 113.70 111.66 3fqn s SER 60 Ca 0.00 2.17 -0.08 0.00 0.48 0.00 0.00 55.95 58.52 3fqn s SER 60 Cb 0.00 -2.60 -0.05 0.00 0.10 0.00 0.00 66.02 63.47 3fqn s SER 60 CO 0.00 -0.66 0.74 -0.36 0.98 0.00 0.00 173.24 173.94 3fqn s PHE 61 N -1.58 3.50 -0.00 5.02 0.08 -0.12 -0.84 117.98 124.04 3fqn s PHE 61 Ca 0.60 0.90 -0.03 0.00 0.12 0.00 0.00 56.93 58.51 3fqn s PHE 61 Cb -0.25 -2.34 -0.00 0.00 -0.57 0.00 0.00 43.02 39.86 3fqn s PHE 61 CO 0.31 -0.12 0.06 1.52 -0.10 0.00 0.00 175.22 176.90 3fqn s TYR 62 N -2.45 0.07 -0.02 0.36 1.13 -0.66 -1.55 117.35 114.23 3fqn s TYR 62 Ca 0.49 -0.14 -0.05 0.00 -1.41 0.00 0.00 57.07 55.95 3fqn s TYR 62 Cb -0.10 -0.07 0.00 0.00 -1.10 0.00 0.00 41.96 40.69 3fqn s TYR 62 CO 0.36 -0.17 0.11 -0.51 -2.51 0.00 0.00 175.55 172.83 3fqn s LEU 63 N -0.90 1.60 -0.20 -3.49 1.43 -0.19 -3.33 118.68 113.60 3fqn s LEU 63 Ca -0.10 0.00 -0.04 0.00 -1.03 0.00 0.00 54.13 52.97 3fqn s LEU 63 Cb -0.06 0.49 -0.01 0.00 0.03 0.00 0.00 46.19 46.64 3fqn s LEU 63 CO 0.00 -0.19 -0.05 -0.22 0.23 0.00 0.00 176.35 176.12 3fqn s LEU 64 N -0.64 2.97 -0.10 1.79 2.96 -1.26 -1.38 118.68 123.01 3fqn s LEU 64 Ca -0.07 -0.32 -0.04 0.00 -0.22 0.00 0.00 54.13 53.47 3fqn s LEU 64 Cb -0.04 -1.74 -0.04 0.00 0.50 0.00 0.00 46.19 44.87 3fqn s LEU 64 CO 0.01 0.04 0.07 -0.31 -1.32 0.00 0.00 176.35 174.83 3fqn s TYR 65 N 1.13 3.38 0.00 5.38 1.51 0.16 -0.93 117.35 127.99 3fqn s TYR 65 Ca 0.02 0.36 -0.23 0.00 -1.01 0.00 0.00 57.07 56.21 3fqn s TYR 65 Cb -0.15 -1.86 0.05 0.00 -0.11 0.00 0.00 41.96 39.89 3fqn s TYR 65 CO -0.00 0.60 0.51 1.52 -1.11 0.00 0.00 175.55 177.07 3fqn s TYR 66 N -0.95 -0.42 0.08 2.71 -0.85 -0.29 -0.23 117.35 117.39 3fqn s TYR 66 Ca 0.14 0.59 -0.20 0.00 -0.52 0.00 0.00 57.07 57.08 3fqn s TYR 66 Cb -0.12 0.29 0.05 0.00 0.38 0.00 0.00 41.96 42.56 3fqn s TYR 66 CO 0.03 -0.57 0.48 -0.08 -1.52 0.00 0.00 175.55 173.89 3fqn s THR 67 N -1.82 0.04 0.38 -3.49 -1.32 -0.85 -1.69 115.64 106.90 3fqn s THR 67 Ca -0.09 -0.34 -0.26 0.00 -1.21 0.00 0.00 61.69 59.79 3fqn s THR 67 Cb -0.02 -1.02 -0.09 0.00 -1.51 0.00 0.00 72.50 69.87 3fqn s THR 67 CO 0.03 -0.19 1.20 -1.61 -2.21 0.00 0.00 174.62 171.84 3fqn s GLU 68 N -2.93 4.14 0.16 7.08 2.02 -1.26 -0.22 118.70 127.69 3fqn s GLU 68 Ca -0.03 1.92 -0.16 0.00 0.02 0.00 0.00 54.97 56.73 3fqn s GLU 68 Cb -0.00 -2.78 0.03 0.00 0.10 0.00 0.00 34.13 31.47 3fqn s GLU 68 CO -0.06 -0.27 0.43 -0.59 0.02 0.00 0.00 175.26 174.80 3fqn s PHE 69 N -1.34 -0.09 -0.26 1.61 -0.71 -0.64 -4.79 117.98 111.77 3fqn s PHE 69 Ca 0.55 -0.24 0.02 0.00 -1.04 0.00 0.00 56.93 56.22 3fqn s PHE 69 Cb -0.33 0.27 0.06 0.00 -1.21 0.00 0.00 43.02 41.82 3fqn s PHE 69 CO 0.42 -0.79 -0.09 0.99 -1.34 0.00 0.00 175.22 174.41 3fqn s THR 70 N -3.85 1.99 0.38 -4.49 2.01 -1.26 -0.16 115.64 110.26 3fqn s THR 70 Ca 0.07 -1.55 -0.27 0.00 0.31 0.00 0.00 61.69 60.25 3fqn s THR 70 Cb 0.01 -2.16 -0.11 0.00 0.01 0.00 0.00 72.50 70.25 3fqn s THR 70 CO -0.07 -0.08 1.40 -2.65 -0.69 0.00 0.00 174.62 172.53 3fqn n PRO 71 N 4.49 2.37 -4.19 4.92 -0.02 -1.26 -4.80 135.00 136.51 3fqn n PRO 71 Ca -0.13 0.83 -0.14 0.00 -2.02 0.00 0.00 63.50 62.05 3fqn n PRO 71 Cb 0.43 -2.53 -0.09 0.00 -0.02 0.00 0.00 33.50 31.29 3fqn n PRO 71 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 3fqn s THR 72 N -1.13 0.00 0.30 3.45 -4.23 -1.26 -0.48 115.64 112.29 3fqn s THR 72 Ca 0.56 -1.91 0.11 0.00 -1.18 0.00 0.00 61.69 59.27 3fqn s THR 72 Cb -0.50 -2.48 0.01 0.00 1.34 0.00 0.00 72.50 70.87 3fqn s THR 72 CO 0.62 0.00 1.68 -0.33 -0.54 0.00 0.00 174.62 176.05 3fqn h GLU 73 N 2.42 0.02 0.00 3.99 5.08 -1.97 -3.34 114.58 120.77 3fqn h GLU 73 Ca -0.32 -0.01 -0.22 0.00 -1.00 0.00 0.00 59.36 57.81 3fqn h GLU 73 Cb 1.24 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.45 3fqn h GLU 73 CO 0.46 0.55 -2.15 0.36 -1.00 0.00 0.00 179.01 177.22 3fqn n LYS 74 N -3.90 0.67 -3.09 2.33 2.85 -1.26 -4.96 118.16 110.81 3fqn n LYS 74 Ca -0.01 -0.05 -0.39 0.00 -1.05 0.00 0.00 58.31 56.80 3fqn n LYS 74 Cb 0.55 -1.55 -0.06 0.00 -0.65 0.00 0.00 35.03 33.32 3fqn n LYS 74 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 3fqn s ASP 75 N -5.19 7.18 -0.16 -5.58 1.01 -1.26 -5.05 116.67 107.61 3fqn s ASP 75 Ca -0.09 1.40 -0.05 0.00 0.71 0.00 0.00 52.55 54.52 3fqn s ASP 75 Cb 0.09 -2.43 -0.03 0.00 1.01 0.00 0.00 42.92 41.56 3fqn s ASP 75 CO 0.86 0.13 -0.01 -1.61 0.21 0.00 0.00 175.17 174.75 3fqn s GLU 76 N -0.55 3.77 0.15 8.23 2.02 -1.26 -4.66 118.70 126.39 3fqn s GLU 76 Ca 0.34 -0.46 0.09 0.00 0.02 0.00 0.00 54.97 54.96 3fqn s GLU 76 Cb -0.20 -3.01 -0.04 0.00 0.10 0.00 0.00 34.13 30.98 3fqn s GLU 76 CO 0.22 0.25 -0.14 0.71 0.02 0.00 0.00 175.26 176.32 3fqn s TYR 77 N 0.36 2.59 0.23 1.61 2.02 -1.26 0.36 117.35 123.26 3fqn s TYR 77 Ca -0.02 -0.24 -0.22 0.00 -0.37 0.00 0.00 57.07 56.23 3fqn s TYR 77 Cb -0.14 -1.32 0.04 0.00 -0.40 0.00 0.00 41.96 40.15 3fqn s TYR 77 CO 0.02 0.46 0.67 0.00 -1.57 0.00 0.00 175.55 175.13 3fqn s ALA 78 N -1.44 -1.38 -0.06 3.71 0.00 -0.76 -0.54 121.76 121.29 3fqn s ALA 78 Ca 0.22 0.02 0.05 0.00 0.00 0.00 0.00 51.96 52.25 3fqn s ALA 78 Cb -0.10 0.86 -0.01 0.00 0.00 0.00 0.00 23.12 23.87 3fqn s ALA 78 CO 0.13 -0.93 -0.23 0.00 0.00 0.00 0.00 175.76 174.73 3fqn s ARG 80 N -0.16 3.03 -0.08 0.00 3.52 0.38 -0.96 118.95 124.68 3fqn s ARG 80 Ca -0.03 -0.84 0.04 0.00 -0.13 0.00 0.00 55.73 54.77 3fqn s ARG 80 Cb -0.14 -2.49 0.00 0.00 -1.56 0.00 0.00 34.95 30.76 3fqn s ARG 80 CO 0.04 -0.08 -0.19 0.08 -0.81 0.00 0.00 175.30 174.34 3fqn s VAL 81 N 0.97 1.64 0.06 7.11 1.01 0.16 -1.07 120.40 130.28 3fqn s VAL 81 Ca -0.03 -0.79 0.08 0.00 0.00 0.00 0.00 61.98 61.24 3fqn s VAL 81 Cb -0.15 -1.43 -0.03 0.00 0.00 0.00 0.00 36.38 34.77 3fqn s VAL 81 CO -0.05 0.47 -0.21 0.21 0.00 0.00 0.00 175.10 175.51 3fqn s ASN 82 N 0.38 2.55 0.09 3.32 3.84 -0.14 -0.53 114.94 124.45 3fqn s ASN 82 Ca -0.14 -0.58 -0.24 0.00 0.21 0.00 0.00 52.86 52.11 3fqn s ASN 82 Cb -0.16 -0.19 0.06 0.00 -0.55 0.00 0.00 41.25 40.41 3fqn s ASN 82 CO 0.06 0.14 0.57 -2.28 -2.79 0.00 0.00 177.10 172.80 3fqn s HIS 83 N -0.91 -0.50 0.54 0.43 5.65 -1.26 -1.24 115.29 118.01 3fqn s HIS 83 Ca 0.08 0.46 0.22 0.00 0.25 0.00 0.00 55.06 56.07 3fqn s HIS 83 Cb -0.09 0.45 1.44 0.00 -1.18 0.00 0.00 32.58 33.19 3fqn s HIS 83 CO 0.03 -0.74 2.13 -0.24 -0.65 0.00 0.00 174.74 175.26 3fqn h VAL 84 N 2.41 0.79 0.00 0.89 3.04 -1.95 0.41 116.25 121.85 3fqn h VAL 84 Ca -0.32 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.37 3fqn h VAL 84 Cb 1.25 0.92 0.00 0.00 -2.01 0.00 0.00 31.29 31.45 3fqn h VAL 84 CO 0.40 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.31 3fqn n THR 85 N -4.29 0.13 -4.27 3.17 -2.24 -1.26 -4.74 114.28 100.78 3fqn n THR 85 Ca 0.00 0.03 -0.34 0.00 -2.27 0.00 0.00 64.05 61.47 3fqn n THR 85 Cb 0.23 -0.59 -0.13 0.00 -2.10 0.00 0.00 70.33 67.74 3fqn n THR 85 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3fqn s LEU 86 N -2.53 3.13 0.46 3.22 1.43 0.13 -4.95 118.68 119.56 3fqn s LEU 86 Ca 0.26 -0.22 0.21 0.00 -1.03 0.00 0.00 54.13 53.36 3fqn s LEU 86 Cb 0.18 -1.77 1.10 0.00 0.03 0.00 0.00 46.19 45.74 3fqn s LEU 86 CO 0.40 0.11 1.95 0.77 0.23 0.00 0.00 176.35 179.80 3fqn h SER 87 N 7.17 0.00 -5.10 2.29 4.64 -1.85 -3.43 113.55 117.28 3fqn h SER 87 Ca -0.33 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 60.92 3fqn h SER 87 Cb 1.19 0.00 -0.13 0.00 -0.31 0.00 0.00 62.40 63.14 3fqn h SER 87 CO 0.61 0.22 -0.16 0.00 -0.87 0.00 0.00 176.83 176.63 3fqn s GLN 88 N -4.13 1.00 0.32 4.77 -2.07 -1.26 -5.14 119.66 113.15 3fqn s GLN 88 Ca -0.02 -0.76 -0.29 0.00 -1.82 0.00 0.00 55.36 52.46 3fqn s GLN 88 Cb 0.13 0.43 -0.12 0.00 -1.09 0.00 0.00 33.01 32.36 3fqn s GLN 88 CO 0.64 -0.37 1.42 -2.30 -1.32 0.00 0.00 175.29 173.36 3fqn n PRO 89 N -0.14 2.33 -3.75 9.60 -0.02 -1.26 -4.91 135.00 136.85 3fqn n PRO 89 Ca -0.16 0.82 -0.36 0.00 -2.02 0.00 0.00 63.50 61.78 3fqn n PRO 89 Cb 0.63 -2.49 -0.09 0.00 -0.02 0.00 0.00 33.50 31.53 3fqn n PRO 89 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3fqn s LYS 90 N -1.31 4.05 -0.18 -0.52 2.20 0.31 -4.90 119.74 119.40 3fqn s LYS 90 Ca 0.60 -0.28 -0.03 0.00 -0.36 0.00 0.00 55.97 55.89 3fqn s LYS 90 Cb -0.55 -3.44 -0.02 0.00 -1.51 0.00 0.00 37.83 32.31 3fqn s LYS 90 CO 0.57 0.14 -0.05 0.42 -0.36 0.00 0.00 175.35 176.07 3fqn s ILE 91 N 0.81 3.57 -0.19 5.43 1.01 -1.26 -0.67 121.20 129.90 3fqn s ILE 91 Ca 0.07 -0.45 -0.01 0.00 0.00 0.00 0.00 60.65 60.26 3fqn s ILE 91 Cb -0.13 -2.58 0.01 0.00 0.01 0.00 0.00 42.46 39.77 3fqn s ILE 91 CO 0.02 0.46 -0.14 -0.69 0.00 0.00 0.00 174.94 174.59 3fqn s VAL 92 N 0.84 2.58 0.33 2.92 1.01 -0.13 -4.98 120.40 122.98 3fqn s VAL 92 Ca -0.01 -0.77 -0.27 0.00 0.00 0.00 0.00 61.98 60.93 3fqn s VAL 92 Cb -0.15 -2.12 -0.09 0.00 0.00 0.00 0.00 36.38 34.02 3fqn s VAL 92 CO 0.01 0.50 1.03 -0.54 0.00 0.00 0.00 175.10 176.10 3fqn s LYS 93 N 1.25 4.48 0.09 2.72 1.02 -1.26 -0.90 119.74 127.15 3fqn s LYS 93 Ca 0.03 1.56 -0.31 0.00 0.02 0.00 0.00 55.97 57.28 3fqn s LYS 93 Cb -0.14 -2.88 -0.07 0.00 -0.52 0.00 0.00 37.83 34.22 3fqn s LYS 93 CO -0.07 0.13 1.27 -0.46 -0.92 0.00 0.00 175.35 175.30 3fqn s TRP 94 N -1.44 3.37 -0.16 3.18 -0.00 0.30 -4.89 118.94 119.30 3fqn s TRP 94 Ca 0.50 1.19 0.00 0.00 -0.00 0.00 0.00 56.10 57.79 3fqn s TRP 94 Cb -0.25 -3.52 0.03 0.00 -0.00 0.00 0.00 33.47 29.73 3fqn s TRP 94 CO 0.31 -1.67 -0.12 0.34 -0.00 0.00 0.00 176.95 175.81 3fqn s ASP 95 N 0.98 2.86 0.11 5.86 -1.08 -1.26 -4.75 116.67 119.39 3fqn s ASP 95 Ca 0.60 -0.60 0.10 0.00 -0.52 0.00 0.00 52.55 52.13 3fqn s ASP 95 Cb -0.32 -1.16 0.48 0.00 -1.46 0.00 0.00 42.92 40.45 3fqn s ASP 95 CO 0.30 -0.09 1.30 -2.11 0.52 0.00 0.00 175.17 175.09 3fqn n ARG 96 N 4.76 0.05 -0.06 4.34 1.85 -1.26 -1.31 116.66 125.03 3fqn n ARG 96 Ca -0.16 0.50 0.12 0.00 -1.00 0.00 0.00 57.85 57.31 3fqn n ARG 96 Cb 0.49 -1.66 0.34 0.00 -1.05 0.00 0.00 32.46 30.59 3fqn n ARG 96 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3fqn n ASP 97 N -1.77 2.16 0.00 2.89 8.00 -1.26 -4.74 116.55 121.84 3fqn n ASP 97 Ca 0.00 -1.75 0.00 0.00 0.71 0.00 0.00 54.79 53.75 3fqn n ASP 97 Cb 0.05 -0.08 0.00 0.00 -0.02 0.00 0.00 41.12 41.07 3fqn n ASP 97 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04