#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bvn s GLN 2 N 0.00 2.00 -0.02 9.51 -0.21 -1.26 -4.41 119.66 125.26 3bvn s GLN 2 Ca 0.00 -0.69 0.05 0.00 0.02 0.00 0.00 55.36 54.74 3bvn s GLN 2 Cb 0.00 -1.72 -0.01 0.00 1.00 0.00 0.00 33.01 32.28 3bvn s GLN 2 CO 0.00 0.29 -0.17 1.03 -2.12 0.00 0.00 175.29 174.31 3bvn s ARG 3 N -0.03 1.50 -0.00 2.91 0.52 0.14 -4.91 118.95 119.09 3bvn s ARG 3 Ca -0.04 -0.61 -0.25 0.00 -0.52 0.00 0.00 55.73 54.32 3bvn s ARG 3 Cb -0.12 -1.40 -0.04 0.00 0.52 0.00 0.00 34.95 33.90 3bvn s ARG 3 CO 0.03 0.33 0.76 0.99 0.02 0.00 0.00 175.30 177.42 3bvn s THR 4 N -0.26 4.88 0.33 0.02 2.01 -1.26 -2.42 115.64 118.93 3bvn s THR 4 Ca 0.03 1.59 -0.28 0.00 0.31 0.00 0.00 61.69 63.34 3bvn s THR 4 Cb -0.08 -4.10 -0.10 0.00 0.01 0.00 0.00 72.50 68.23 3bvn s THR 4 CO 0.00 0.30 1.25 -2.16 -0.69 0.00 0.00 174.62 173.32 3bvn s PRO 5 N 0.39 4.37 0.01 4.92 0.04 -1.26 -4.49 135.00 138.97 3bvn s PRO 5 Ca 0.39 2.09 -0.07 0.00 0.04 0.00 0.00 61.00 63.45 3bvn s PRO 5 Cb -0.19 -3.05 -0.05 0.00 0.04 0.00 0.00 34.50 31.25 3bvn s PRO 5 CO 0.21 -0.12 0.28 0.15 0.04 0.00 0.00 177.00 177.56 3bvn s LYS 6 N -1.78 3.60 -0.03 4.56 1.02 -0.09 -4.93 119.74 122.08 3bvn s LYS 6 Ca 0.49 -0.04 0.04 0.00 0.02 0.00 0.00 55.97 56.47 3bvn s LYS 6 Cb -0.37 -3.08 -0.00 0.00 -0.52 0.00 0.00 37.83 33.85 3bvn s LYS 6 CO 0.49 0.65 -0.13 0.42 -0.92 0.00 0.00 175.35 175.86 3bvn s ILE 7 N -1.29 1.08 -0.06 2.17 -1.09 -1.26 -1.97 121.20 118.79 3bvn s ILE 7 Ca 0.27 -0.54 0.02 0.00 -2.23 0.00 0.00 60.65 58.17 3bvn s ILE 7 Cb -0.13 -0.93 0.02 0.00 -1.58 0.00 0.00 42.46 39.83 3bvn s ILE 7 CO 0.16 0.32 -0.10 -1.10 -1.23 0.00 0.00 174.94 172.99 3bvn s GLN 8 N 0.01 1.40 -0.17 2.79 -0.21 -0.71 -5.00 119.66 117.77 3bvn s GLN 8 Ca -0.01 -0.31 -0.00 0.00 0.02 0.00 0.00 55.36 55.06 3bvn s GLN 8 Cb -0.09 -1.21 0.00 0.00 1.00 0.00 0.00 33.01 32.72 3bvn s GLN 8 CO 0.01 -0.01 -0.15 0.08 -2.12 0.00 0.00 175.29 173.10 3bvn s VAL 9 N 0.73 2.57 0.34 1.09 1.01 -1.26 -0.91 120.40 123.97 3bvn s VAL 9 Ca -0.14 -0.78 -0.17 0.00 0.00 0.00 0.00 61.98 60.89 3bvn s VAL 9 Cb -0.15 -2.10 0.04 0.00 0.00 0.00 0.00 36.38 34.17 3bvn s VAL 9 CO 0.03 0.51 0.74 -0.72 0.00 0.00 0.00 175.10 175.66 3bvn s TYR 10 N 1.10 0.03 0.09 5.22 1.13 -0.13 -4.54 117.35 120.25 3bvn s TYR 10 Ca 0.00 -0.60 0.07 0.00 -1.41 0.00 0.00 57.07 55.13 3bvn s TYR 10 Cb -0.14 0.74 -0.04 0.00 -1.10 0.00 0.00 41.96 41.42 3bvn s TYR 10 CO -0.05 -1.41 -0.13 -1.54 -2.51 0.00 0.00 175.55 169.91 3bvn s SER 11 N -3.01 4.22 0.23 -0.18 1.04 -1.26 0.71 113.70 115.45 3bvn s SER 11 Ca 0.14 -0.42 -0.08 0.00 0.48 0.00 0.00 55.95 56.08 3bvn s SER 11 Cb -0.05 -0.76 0.26 0.00 0.10 0.00 0.00 66.02 65.57 3bvn s SER 11 CO 0.10 0.19 1.86 -0.09 0.98 0.00 0.00 173.24 176.29 3bvn h ARG 12 N 3.81 0.96 -6.06 4.02 2.43 -1.75 -3.44 114.38 114.35 3bvn h ARG 12 Ca -0.49 -0.06 -0.60 0.00 -0.81 0.00 0.00 59.98 58.02 3bvn h ARG 12 Cb 1.17 -0.22 -0.12 0.00 -0.42 0.00 0.00 29.97 30.38 3bvn h ARG 12 CO 0.50 0.63 -0.67 -1.01 -1.51 0.00 0.00 179.97 177.91 3bvn s HIS 13 N -6.10 2.46 0.11 2.20 3.76 -1.26 -5.07 115.29 111.38 3bvn s HIS 13 Ca -0.13 -0.41 -0.33 0.00 -0.15 0.00 0.00 55.06 54.04 3bvn s HIS 13 Cb 0.17 -1.31 -0.13 0.00 1.11 0.00 0.00 32.58 32.43 3bvn s HIS 13 CO 0.79 0.58 1.71 -2.30 -0.85 0.00 0.00 174.74 174.67 3bvn n PRO 14 N -0.82 2.36 -2.05 8.40 -0.02 -1.26 -4.85 135.00 136.75 3bvn n PRO 14 Ca -0.05 0.85 -0.42 0.00 -2.02 0.00 0.00 63.50 61.86 3bvn n PRO 14 Cb 0.62 -2.67 -0.03 0.00 -0.02 0.00 0.00 33.50 31.40 3bvn n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3bvn s ALA 15 N 1.96 3.62 -0.21 3.55 0.00 -1.26 -4.99 121.76 124.43 3bvn s ALA 15 Ca 0.82 0.91 -0.00 0.00 0.00 0.00 0.00 51.96 53.68 3bvn s ALA 15 Cb -0.62 -3.73 0.06 0.00 0.00 0.00 0.00 23.12 18.83 3bvn s ALA 15 CO 0.40 -1.34 -0.03 -1.21 0.00 0.00 0.00 175.76 173.58 3bvn s GLU 16 N 3.85 1.34 0.16 0.00 2.02 -1.26 -5.11 118.70 119.69 3bvn s GLU 16 Ca 0.71 -0.76 -0.33 0.00 0.02 0.00 0.00 54.97 54.62 3bvn s GLU 16 Cb -0.33 -2.37 -0.16 0.00 0.10 0.00 0.00 34.13 31.38 3bvn s GLU 16 CO 0.28 -0.58 1.08 0.09 0.02 0.00 0.00 175.26 176.15 3bvn n ASN 17 N 4.81 0.89 0.00 -0.19 3.02 -1.26 -1.98 115.26 120.55 3bvn n ASN 17 Ca -0.11 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.58 3bvn n ASN 17 Cb 0.45 -1.15 0.00 0.00 -0.61 0.00 0.00 39.78 38.47 3bvn n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3bvn n GLY 18 N 1.93 1.78 3.49 7.41 0.00 -0.05 -5.00 105.19 114.75 3bvn n GLY 18 Ca 0.16 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.84 3bvn n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3bvn s LYS 19 N -0.41 3.08 0.42 1.61 1.02 -0.84 -4.98 119.74 119.64 3bvn s LYS 19 Ca 0.00 -0.61 -0.26 0.00 0.02 0.00 0.00 55.97 55.12 3bvn s LYS 19 Cb 0.00 -2.63 -0.10 0.00 -0.52 0.00 0.00 37.83 34.58 3bvn s LYS 19 CO 0.00 0.44 1.37 0.45 -0.92 0.00 0.00 175.35 176.69 3bvn n SER 20 N 2.88 3.04 -0.44 2.83 2.88 -1.26 -4.23 113.62 119.32 3bvn n SER 20 Ca -0.18 1.14 0.00 0.00 -1.33 0.00 0.00 58.87 58.50 3bvn n SER 20 Cb 0.53 -1.56 0.00 0.00 -0.75 0.00 0.00 64.21 62.43 3bvn n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3bvn n ASN 21 N 0.15 0.00 -3.90 -3.46 2.85 0.18 -4.98 115.26 106.10 3bvn n ASN 21 Ca 0.05 -0.44 -0.23 0.00 -0.11 0.00 0.00 54.58 53.85 3bvn n ASN 21 Cb 0.40 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.25 3bvn n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3bvn s PHE 22 N -3.82 1.04 -0.09 1.20 0.40 -1.26 -1.04 117.98 114.40 3bvn s PHE 22 Ca 0.00 -0.39 -0.17 0.00 -0.60 0.00 0.00 56.93 55.78 3bvn s PHE 22 Cb 0.00 -0.90 -0.05 0.00 0.51 0.00 0.00 43.02 42.58 3bvn s PHE 22 CO 0.00 -0.31 0.43 -1.17 0.70 0.00 0.00 175.22 174.87 3bvn s LEU 23 N 1.24 4.32 -0.01 -0.37 2.96 0.28 -1.89 118.68 125.21 3bvn s LEU 23 Ca -0.05 0.81 0.08 0.00 -0.22 0.00 0.00 54.13 54.74 3bvn s LEU 23 Cb -0.14 -2.62 -0.02 0.00 0.50 0.00 0.00 46.19 43.92 3bvn s LEU 23 CO -0.02 0.10 -0.25 0.20 -1.32 0.00 0.00 176.35 175.06 3bvn s ASN 24 N 0.15 2.94 -0.22 3.68 0.01 0.22 -2.24 114.94 119.47 3bvn s ASN 24 Ca 0.24 -0.47 -0.02 0.00 -0.71 0.00 0.00 52.86 51.90 3bvn s ASN 24 Cb -0.15 -0.32 0.07 0.00 0.41 0.00 0.00 41.25 41.26 3bvn s ASN 24 CO 0.10 0.30 0.03 0.00 -1.51 0.00 0.00 177.10 176.01 3bvn s TYR 26 N 1.73 3.12 -0.22 0.00 5.04 -0.09 -0.88 117.35 126.05 3bvn s TYR 26 Ca -0.01 -0.28 -0.02 0.00 -2.44 0.00 0.00 57.07 54.33 3bvn s TYR 26 Cb -0.17 -2.25 0.01 0.00 0.35 0.00 0.00 41.96 39.90 3bvn s TYR 26 CO -0.10 -0.28 -0.10 0.14 -1.34 0.00 0.00 175.55 173.87 3bvn s VAL 27 N 1.53 2.78 0.31 3.14 -7.23 -0.55 -1.74 120.40 118.63 3bvn s VAL 27 Ca 0.06 -0.81 0.03 0.00 -1.81 0.00 0.00 61.98 59.45 3bvn s VAL 27 Cb -0.15 -2.29 -0.05 0.00 0.56 0.00 0.00 36.38 34.45 3bvn s VAL 27 CO 0.05 0.39 0.09 -0.94 -0.31 0.00 0.00 175.10 174.37 3bvn s SER 28 N 1.37 1.91 -1.43 4.85 1.04 -0.83 -0.84 113.70 119.76 3bvn s SER 28 Ca 0.04 -1.42 -0.05 0.00 0.48 0.00 0.00 55.95 55.00 3bvn s SER 28 Cb -0.15 0.10 0.01 0.00 0.10 0.00 0.00 66.02 66.08 3bvn s SER 28 CO -0.07 -0.70 0.69 0.61 0.98 0.00 0.00 173.24 174.75 3bvn n GLY 29 N -0.62 -0.45 3.48 7.32 0.00 -0.65 -0.92 105.19 113.35 3bvn n GLY 29 Ca -0.02 0.10 -0.30 0.00 0.00 0.00 0.00 46.02 45.80 3bvn n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3bvn s PHE 30 N -3.18 2.58 -0.17 1.61 -0.12 -1.08 -4.17 117.98 113.45 3bvn s PHE 30 Ca 0.34 -0.24 -0.11 0.00 -0.05 0.00 0.00 56.93 56.87 3bvn s PHE 30 Cb -0.15 -1.45 0.05 0.00 -0.63 0.00 0.00 43.02 40.85 3bvn s PHE 30 CO 0.42 0.30 0.41 -1.58 -0.05 0.00 0.00 175.22 174.73 3bvn s HIS 31 N -0.99 -0.56 0.45 3.49 2.46 -1.02 -2.10 115.29 117.02 3bvn s HIS 31 Ca 0.16 1.24 -0.08 0.00 0.47 0.00 0.00 55.06 56.86 3bvn s HIS 31 Cb -0.11 0.24 0.11 0.00 -0.13 0.00 0.00 32.58 32.69 3bvn s HIS 31 CO 0.07 -0.31 0.43 -0.35 -2.47 0.00 0.00 174.74 172.11 3bvn n PRO 32 N 3.83 -1.55 0.20 2.88 -0.04 -1.26 0.29 135.00 139.35 3bvn n PRO 32 Ca -0.20 -0.68 0.09 0.00 -0.04 0.00 0.00 63.50 62.66 3bvn n PRO 32 Cb 0.56 -0.60 0.21 0.00 -0.04 0.00 0.00 33.50 33.63 3bvn n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3bvn h SER 33 N -1.46 0.00 -3.02 3.54 4.64 -2.00 -3.44 113.55 111.81 3bvn h SER 33 Ca -0.16 0.00 -0.57 0.00 -0.47 0.00 0.00 61.79 60.60 3bvn h SER 33 Cb 0.47 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 62.52 3bvn h SER 33 CO 0.10 0.19 1.07 -1.81 -0.87 0.00 0.00 176.83 175.51 3bvn s ASP 34 N -6.24 6.44 0.02 4.97 1.11 -1.26 -4.96 116.67 116.76 3bvn s ASP 34 Ca 0.05 1.26 -0.03 0.00 0.18 0.00 0.00 52.55 54.01 3bvn s ASP 34 Cb 0.07 -2.54 -0.02 0.00 1.07 0.00 0.00 42.92 41.51 3bvn s ASP 34 CO 0.68 -1.26 0.04 -0.51 1.18 0.00 0.00 175.17 175.29 3bvn s ILE 35 N 5.07 0.12 -0.21 0.77 2.07 -1.26 -4.68 121.20 123.07 3bvn s ILE 35 Ca 0.64 -0.99 -0.01 0.00 -1.41 0.00 0.00 60.65 58.88 3bvn s ILE 35 Cb -0.19 -0.58 0.02 0.00 0.13 0.00 0.00 42.46 41.84 3bvn s ILE 35 CO 0.28 -0.55 -0.13 -0.70 -1.91 0.00 0.00 174.94 171.94 3bvn s GLU 36 N -1.96 3.01 -0.03 3.50 2.12 -0.17 -5.01 118.70 120.16 3bvn s GLU 36 Ca -0.11 -0.84 0.04 0.00 0.36 0.00 0.00 54.97 54.42 3bvn s GLU 36 Cb -0.06 -2.78 -0.00 0.00 0.26 0.00 0.00 34.13 31.55 3bvn s GLU 36 CO -0.02 -0.27 -0.16 0.08 -0.54 0.00 0.00 175.26 174.36 3bvn s VAL 37 N 1.33 1.30 0.03 3.70 1.01 -1.26 -0.63 120.40 125.87 3bvn s VAL 37 Ca 0.03 -0.65 0.01 0.00 0.00 0.00 0.00 61.98 61.37 3bvn s VAL 37 Cb -0.14 -1.11 -0.02 0.00 0.00 0.00 0.00 36.38 35.10 3bvn s VAL 37 CO -0.08 0.38 -0.04 -1.81 0.00 0.00 0.00 175.10 173.54 3bvn s ASP 38 N -0.01 0.42 -0.09 3.32 1.01 -0.22 -4.98 116.67 116.12 3bvn s ASP 38 Ca -0.02 -0.51 -0.02 0.00 0.71 0.00 0.00 52.55 52.71 3bvn s ASP 38 Cb -0.10 0.08 -0.03 0.00 1.01 0.00 0.00 42.92 43.88 3bvn s ASP 38 CO 0.01 -0.27 -0.02 -0.76 0.21 0.00 0.00 175.17 174.34 3bvn s LEU 39 N -1.49 3.42 -0.04 1.23 1.43 -1.26 -0.39 118.68 121.56 3bvn s LEU 39 Ca -0.14 0.05 0.06 0.00 -1.03 0.00 0.00 54.13 53.07 3bvn s LEU 39 Cb -0.10 -1.78 -0.02 0.00 0.03 0.00 0.00 46.19 44.33 3bvn s LEU 39 CO -0.01 0.33 -0.24 -0.76 0.23 0.00 0.00 176.35 175.91 3bvn s LEU 40 N -0.63 2.13 -0.23 1.79 1.43 0.78 -1.16 118.68 122.79 3bvn s LEU 40 Ca 0.10 -0.46 -0.01 0.00 -1.03 0.00 0.00 54.13 52.72 3bvn s LEU 40 Cb -0.12 -1.38 0.02 0.00 0.03 0.00 0.00 46.19 44.74 3bvn s LEU 40 CO 0.02 0.28 -0.08 -0.75 0.23 0.00 0.00 176.35 176.05 3bvn s LYS 41 N -0.37 2.94 -1.59 1.70 2.47 -0.14 -2.24 119.74 122.50 3bvn s LYS 41 Ca 0.03 -0.90 -0.10 0.00 -1.56 0.00 0.00 55.97 53.43 3bvn s LYS 41 Cb -0.12 -2.92 0.09 0.00 -1.46 0.00 0.00 37.83 33.42 3bvn s LYS 41 CO 0.02 -0.34 0.59 0.09 0.16 0.00 0.00 175.35 175.87 3bvn n ASN 42 N 4.68 -1.86 0.00 1.43 3.02 0.76 -0.52 115.26 122.77 3bvn n ASN 42 Ca -0.17 -1.03 0.00 0.00 -0.03 0.00 0.00 54.58 53.34 3bvn n ASN 42 Cb 0.48 -2.76 0.00 0.00 -0.61 0.00 0.00 39.78 36.89 3bvn n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3bvn n GLY 43 N -1.71 3.09 3.82 7.41 0.00 -1.26 -5.02 105.19 111.53 3bvn n GLY 43 Ca -0.10 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.55 3bvn n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3bvn s GLU 44 N -0.35 3.84 -0.04 1.61 8.01 0.32 -5.00 118.70 127.09 3bvn s GLU 44 Ca 0.00 0.13 -0.31 0.00 0.01 0.00 0.00 54.97 54.80 3bvn s GLU 44 Cb 0.00 -3.27 -0.10 0.00 -4.31 0.00 0.00 34.13 26.46 3bvn s GLU 44 CO 0.00 0.60 1.98 -2.13 0.01 0.00 0.00 175.26 175.72 3bvn n ARG 45 N 2.35 2.49 -2.64 1.61 0.63 -1.26 -0.97 116.66 118.87 3bvn n ARG 45 Ca -0.16 0.89 -0.43 0.00 -0.92 0.00 0.00 57.85 57.24 3bvn n ARG 45 Cb 0.53 -2.90 -0.02 0.00 0.45 0.00 0.00 32.46 30.52 3bvn n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3bvn s ILE 46 N 4.84 4.67 -0.13 5.15 1.01 -0.31 -4.90 121.20 131.53 3bvn s ILE 46 Ca 0.92 1.96 0.15 0.00 0.00 0.00 0.00 60.65 63.68 3bvn s ILE 46 Cb -0.52 -4.26 -0.02 0.00 0.01 0.00 0.00 42.46 37.67 3bvn s ILE 46 CO 0.45 -0.03 1.24 -0.33 0.00 0.00 0.00 174.94 176.27 3bvn h GLU 47 N 7.25 0.00 -4.50 2.79 4.39 -1.91 -3.40 114.58 119.20 3bvn h GLU 47 Ca -0.29 0.00 -0.74 0.00 0.34 0.00 0.00 59.36 58.66 3bvn h GLU 47 Cb 1.13 0.00 -0.18 0.00 -0.10 0.00 0.00 28.75 29.60 3bvn h GLU 47 CO 0.88 0.47 1.43 0.36 -1.16 0.00 0.00 179.01 181.00 3bvn n LYS 48 N -3.13 3.43 -4.25 2.33 2.85 -1.26 -4.92 118.16 113.21 3bvn n LYS 48 Ca -0.02 -3.83 -0.31 0.00 -1.05 0.00 0.00 58.31 53.11 3bvn n LYS 48 Cb 0.78 -3.00 -0.16 0.00 -0.65 0.00 0.00 35.03 31.99 3bvn n LYS 48 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 3bvn s VAL 49 N 1.24 1.74 0.33 0.58 1.01 -1.26 -4.65 120.40 119.39 3bvn s VAL 49 Ca 0.42 -0.75 0.07 0.00 0.00 0.00 0.00 61.98 61.72 3bvn s VAL 49 Cb -0.01 -1.59 -0.03 0.00 0.00 0.00 0.00 36.38 34.76 3bvn s VAL 49 CO 0.00 0.49 0.30 -1.61 0.00 0.00 0.00 175.10 174.28 3bvn s GLU 50 N 1.22 2.75 0.04 2.72 2.02 -0.49 -4.93 118.70 122.03 3bvn s GLU 50 Ca 0.00 -1.27 -0.04 0.00 0.02 0.00 0.00 54.97 53.68 3bvn s GLU 50 Cb -0.14 -2.50 -0.02 0.00 0.10 0.00 0.00 34.13 31.58 3bvn s GLU 50 CO -0.08 0.10 0.05 -3.38 0.02 0.00 0.00 175.26 171.98 3bvn s HIS 51 N -2.29 0.26 1.03 1.61 -3.43 -1.26 -1.12 115.29 110.08 3bvn s HIS 51 Ca 0.41 -0.58 -0.15 0.00 -0.80 0.00 0.00 55.06 53.94 3bvn s HIS 51 Cb -0.06 -0.19 0.20 0.00 -1.43 0.00 0.00 32.58 31.11 3bvn s HIS 51 CO 0.27 -0.33 1.15 -1.54 -2.00 0.00 0.00 174.74 172.28 3bvn s SER 52 N -2.09 2.45 0.26 7.38 1.04 -0.81 -5.00 113.70 116.93 3bvn s SER 52 Ca -0.06 0.79 -0.30 0.00 0.48 0.00 0.00 55.95 56.87 3bvn s SER 52 Cb -0.02 -1.20 -0.09 0.00 0.10 0.00 0.00 66.02 64.81 3bvn s SER 52 CO -0.05 -3.19 0.99 -1.81 0.98 0.00 0.00 173.24 170.16 3bvn s ASP 53 N -4.01 7.50 0.05 7.02 1.01 -1.26 -4.75 116.67 122.22 3bvn s ASP 53 Ca 0.68 2.05 -0.30 0.00 0.71 0.00 0.00 52.55 55.69 3bvn s ASP 53 Cb -0.12 -2.61 -0.09 0.00 1.01 0.00 0.00 42.92 41.10 3bvn s ASP 53 CO 0.55 0.04 1.95 -0.11 0.21 0.00 0.00 175.17 177.81 3bvn n LEU 54 N 1.33 4.12 -4.39 1.23 7.94 -1.26 -4.92 117.00 121.05 3bvn n LEU 54 Ca -0.01 0.92 -0.21 0.00 -1.11 0.00 0.00 56.01 55.60 3bvn n LEU 54 Cb 0.46 -1.52 -0.09 0.00 0.53 0.00 0.00 43.42 42.80 3bvn n LEU 54 CO 0.51 0.19 -0.20 -0.55 -1.11 0.00 0.00 177.39 176.23 3bvn s SER 55 N 4.15 1.90 0.22 1.96 0.15 -1.23 -5.04 113.70 115.81 3bvn s SER 55 Ca 0.88 -1.57 -0.03 0.00 0.70 0.00 0.00 55.95 55.93 3bvn s SER 55 Cb -0.46 0.37 -0.03 0.00 -1.71 0.00 0.00 66.02 64.19 3bvn s SER 55 CO 0.42 -0.87 0.23 0.72 1.20 0.00 0.00 173.24 174.94 3bvn s PHE 56 N -3.48 1.00 0.56 3.44 -0.71 -1.26 -2.01 117.98 115.52 3bvn s PHE 56 Ca 0.33 -1.24 0.08 0.00 -1.04 0.00 0.00 56.93 55.06 3bvn s PHE 56 Cb 0.05 -0.38 0.08 0.00 -1.21 0.00 0.00 43.02 41.56 3bvn s PHE 56 CO 0.17 -0.75 0.66 0.43 -1.34 0.00 0.00 175.22 174.39 3bvn n SER 57 N -0.40 2.28 -0.30 1.98 7.64 -0.22 -4.93 113.62 119.69 3bvn n SER 57 Ca 0.01 -2.62 0.11 0.00 1.01 0.00 0.00 58.87 57.38 3bvn n SER 57 Cb 0.65 -0.29 0.27 0.00 -1.01 0.00 0.00 64.21 63.83 3bvn n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 3bvn h LYS 58 N 0.00 0.40 0.00 1.43 1.79 -2.03 0.17 116.57 118.33 3bvn h LYS 58 Ca -0.29 -0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.16 3bvn h LYS 58 Cb 1.23 -0.09 0.00 0.00 -1.58 0.00 0.00 32.23 31.79 3bvn h LYS 58 CO 0.43 0.27 0.00 -0.40 -1.08 0.00 0.00 179.45 178.67 3bvn n ASP 59 N -5.04 0.00 0.00 0.86 5.75 -1.26 -4.87 116.55 111.99 3bvn n ASP 59 Ca 0.20 -1.61 0.00 0.00 -0.01 0.00 0.00 54.79 53.37 3bvn n ASP 59 Cb 0.59 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.68 3bvn n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3bvn n TRP 60 N -0.64 0.00 -2.95 2.11 7.02 0.60 -5.03 117.44 118.54 3bvn n TRP 60 Ca 0.06 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.15 3bvn n TRP 60 Cb 0.03 -0.36 -0.06 0.00 -2.42 0.00 0.00 31.31 28.50 3bvn n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3bvn s SER 61 N -2.12 7.40 0.45 -0.99 1.04 -1.26 -4.68 113.70 113.54 3bvn s SER 61 Ca 0.00 1.68 -0.22 0.00 0.48 0.00 0.00 55.95 57.89 3bvn s SER 61 Cb 0.00 -2.51 -0.09 0.00 0.10 0.00 0.00 66.02 63.52 3bvn s SER 61 CO 0.00 0.18 1.02 -0.36 0.98 0.00 0.00 173.24 175.06 3bvn s PHE 62 N -1.19 3.15 -0.05 5.02 0.08 -0.89 -1.05 117.98 123.05 3bvn s PHE 62 Ca 0.37 1.61 -0.07 0.00 0.12 0.00 0.00 56.93 58.97 3bvn s PHE 62 Cb -0.23 -3.03 0.01 0.00 -0.57 0.00 0.00 43.02 39.20 3bvn s PHE 62 CO 0.27 -0.59 0.17 1.52 -0.10 0.00 0.00 175.22 176.49 3bvn s TYR 63 N -1.93 -0.14 -0.04 0.36 -0.85 -0.85 -1.64 117.35 112.26 3bvn s TYR 63 Ca 0.63 0.34 -0.09 0.00 -0.52 0.00 0.00 57.07 57.43 3bvn s TYR 63 Cb -0.16 0.04 0.01 0.00 0.38 0.00 0.00 41.96 42.23 3bvn s TYR 63 CO 0.20 -0.14 0.21 -0.51 -1.52 0.00 0.00 175.55 173.79 3bvn s LEU 64 N -0.26 1.24 -0.26 -3.49 1.43 -0.02 -3.50 118.68 113.82 3bvn s LEU 64 Ca -0.04 0.16 -0.04 0.00 -1.03 0.00 0.00 54.13 53.18 3bvn s LEU 64 Cb -0.03 0.82 0.01 0.00 0.03 0.00 0.00 46.19 47.02 3bvn s LEU 64 CO 0.01 -0.24 0.01 -0.22 0.23 0.00 0.00 176.35 176.13 3bvn s LEU 65 N -0.66 3.41 -0.16 1.79 2.96 -1.26 -1.48 118.68 123.27 3bvn s LEU 65 Ca -0.08 -0.67 -0.07 0.00 -0.22 0.00 0.00 54.13 53.09 3bvn s LEU 65 Cb -0.04 -1.78 -0.04 0.00 0.50 0.00 0.00 46.19 44.82 3bvn s LEU 65 CO 0.01 -0.13 0.09 -0.31 -1.32 0.00 0.00 176.35 174.70 3bvn s TYR 66 N 1.44 3.36 0.17 5.38 1.51 -0.06 -1.92 117.35 127.24 3bvn s TYR 66 Ca 0.03 0.26 -0.09 0.00 -1.01 0.00 0.00 57.07 56.25 3bvn s TYR 66 Cb -0.16 -2.04 -0.01 0.00 -0.11 0.00 0.00 41.96 39.64 3bvn s TYR 66 CO -0.01 0.35 0.30 1.52 -1.11 0.00 0.00 175.55 176.60 3bvn s TYR 67 N -0.07 0.41 0.05 2.71 1.13 -0.28 -0.72 117.35 120.59 3bvn s TYR 67 Ca 0.08 -0.77 -0.27 0.00 -1.41 0.00 0.00 57.07 54.71 3bvn s TYR 67 Cb -0.12 -0.04 0.09 0.00 -1.10 0.00 0.00 41.96 40.79 3bvn s TYR 67 CO 0.01 -0.75 0.74 -0.08 -2.51 0.00 0.00 175.55 172.96 3bvn s THR 68 N -3.98 0.00 0.17 -3.49 -1.32 -0.95 -1.39 115.64 104.68 3bvn s THR 68 Ca 0.18 0.00 -0.30 0.00 -1.21 0.00 0.00 61.69 60.36 3bvn s THR 68 Cb 0.03 -1.00 -0.07 0.00 -1.51 0.00 0.00 72.50 69.95 3bvn s THR 68 CO 0.01 0.00 0.97 -1.61 -2.21 0.00 0.00 174.62 171.78 3bvn s GLU 69 N -3.02 4.75 0.04 7.08 2.02 -1.26 -0.56 118.70 127.75 3bvn s GLU 69 Ca 0.01 1.51 -0.18 0.00 0.02 0.00 0.00 54.97 56.32 3bvn s GLU 69 Cb -0.01 -3.32 0.04 0.00 0.10 0.00 0.00 34.13 30.93 3bvn s GLU 69 CO -0.08 0.31 0.41 -0.59 0.02 0.00 0.00 175.26 175.34 3bvn s PHE 70 N -0.51 -0.26 -0.32 1.61 -0.71 -0.21 -4.87 117.98 112.71 3bvn s PHE 70 Ca 0.45 0.22 0.02 0.00 -1.04 0.00 0.00 56.93 56.58 3bvn s PHE 70 Cb -0.25 0.21 0.08 0.00 -1.21 0.00 0.00 43.02 41.85 3bvn s PHE 70 CO 0.32 -0.57 0.02 0.99 -1.34 0.00 0.00 175.22 174.64 3bvn s THR 71 N -2.45 2.48 0.47 -4.49 2.01 -1.26 0.51 115.64 112.92 3bvn s THR 71 Ca -0.05 -1.98 -0.24 0.00 0.31 0.00 0.00 61.69 59.73 3bvn s THR 71 Cb -0.01 -2.66 -0.07 0.00 0.01 0.00 0.00 72.50 69.77 3bvn s THR 71 CO -0.02 -0.39 1.32 -2.16 -0.69 0.00 0.00 174.62 172.68 3bvn s PRO 72 N 1.04 3.59 0.16 4.92 0.04 -1.26 -4.81 135.00 138.68 3bvn s PRO 72 Ca 0.03 2.17 -0.02 0.00 0.04 0.00 0.00 61.00 63.21 3bvn s PRO 72 Cb -0.20 -2.50 -0.04 0.00 0.04 0.00 0.00 34.50 31.80 3bvn s PRO 72 CO -0.06 -0.81 0.12 0.95 0.04 0.00 0.00 177.00 177.24 3bvn s THR 73 N -1.31 0.07 0.07 1.26 -4.23 -1.26 -0.87 115.64 109.36 3bvn s THR 73 Ca 0.64 -1.86 0.16 0.00 -1.18 0.00 0.00 61.69 59.45 3bvn s THR 73 Cb -0.38 -2.16 0.07 0.00 1.34 0.00 0.00 72.50 71.37 3bvn s THR 73 CO 0.47 -0.30 1.59 1.05 -0.54 0.00 0.00 174.62 176.90 3bvn h GLU 74 N 2.74 0.00 0.41 3.99 4.11 -1.99 -3.33 114.58 120.51 3bvn h GLU 74 Ca -0.35 0.00 -0.02 0.00 0.07 0.00 0.00 59.36 59.06 3bvn h GLU 74 Cb 1.22 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.47 3bvn h GLU 74 CO 0.55 0.49 -0.20 0.87 0.07 0.00 0.00 179.01 180.80 3bvn h LYS 75 N 0.00 -0.53 -6.76 1.06 1.57 -2.02 -3.46 116.57 106.43 3bvn h LYS 75 Ca -0.00 0.04 -0.53 0.00 -1.87 0.00 0.00 60.65 58.28 3bvn h LYS 75 Cb 1.15 0.12 0.08 0.00 0.08 0.00 0.00 32.23 33.66 3bvn h LYS 75 CO 0.06 -0.24 0.90 -0.25 -0.57 0.00 0.00 179.45 179.35 3bvn n ASP 76 N -5.16 3.87 -4.65 0.86 8.00 -1.25 -5.03 116.55 113.19 3bvn n ASP 76 Ca -0.09 1.13 -0.35 0.00 0.71 0.00 0.00 54.79 56.20 3bvn n ASP 76 Cb 0.27 -1.59 -0.09 0.00 -0.02 0.00 0.00 41.12 39.69 3bvn n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 3bvn s GLU 77 N -0.19 4.02 -0.00 -1.24 0.41 -1.26 -4.78 118.70 115.66 3bvn s GLU 77 Ca 0.66 -0.32 0.07 0.00 -0.41 0.00 0.00 54.97 54.98 3bvn s GLU 77 Cb -0.50 -3.27 -0.02 0.00 -1.78 0.00 0.00 34.13 28.56 3bvn s GLU 77 CO 0.45 0.26 -0.22 0.71 -0.49 0.00 0.00 175.26 175.98 3bvn s TYR 78 N 0.42 1.97 0.30 1.61 2.02 -1.26 -0.17 117.35 122.24 3bvn s TYR 78 Ca 0.04 -0.38 -0.11 0.00 -0.37 0.00 0.00 57.07 56.26 3bvn s TYR 78 Cb -0.12 -1.24 0.01 0.00 -0.40 0.00 0.00 41.96 40.21 3bvn s TYR 78 CO -0.00 0.00 0.54 0.00 -1.57 0.00 0.00 175.55 174.52 3bvn s ALA 79 N -0.59 -0.08 -0.03 3.71 0.00 -0.95 -0.05 121.76 123.76 3bvn s ALA 79 Ca 0.09 -1.01 0.06 0.00 0.00 0.00 0.00 51.96 51.09 3bvn s ALA 79 Cb -0.09 1.02 -0.01 0.00 0.00 0.00 0.00 23.12 24.04 3bvn s ALA 79 CO -0.00 -0.87 -0.22 0.00 0.00 0.00 0.00 175.76 174.68 3bvn s ARG 81 N -0.30 2.83 -0.05 0.00 3.52 0.47 -1.10 118.95 124.32 3bvn s ARG 81 Ca 0.03 -0.92 0.06 0.00 -0.13 0.00 0.00 55.73 54.77 3bvn s ARG 81 Cb -0.10 -2.62 -0.01 0.00 -1.56 0.00 0.00 34.95 30.66 3bvn s ARG 81 CO 0.01 -0.28 -0.25 0.08 -0.81 0.00 0.00 175.30 174.05 3bvn s VAL 82 N 1.26 2.04 -0.05 7.11 1.01 -0.24 -1.06 120.40 130.47 3bvn s VAL 82 Ca 0.02 -1.06 0.02 0.00 0.00 0.00 0.00 61.98 60.96 3bvn s VAL 82 Cb -0.14 -1.72 0.01 0.00 0.00 0.00 0.00 36.38 34.53 3bvn s VAL 82 CO -0.11 0.57 -0.10 0.21 0.00 0.00 0.00 175.10 175.66 3bvn s ASN 83 N -0.23 1.44 0.15 3.32 3.04 0.20 -1.16 114.94 121.69 3bvn s ASN 83 Ca -0.01 -0.23 -0.10 0.00 0.04 0.00 0.00 52.86 52.56 3bvn s ASN 83 Cb -0.13 -0.56 -0.00 0.00 -1.54 0.00 0.00 41.25 39.02 3bvn s ASN 83 CO 0.03 0.04 0.28 -2.28 -3.04 0.00 0.00 177.10 172.13 3bvn s HIS 84 N 0.50 0.28 0.49 0.43 2.46 -1.26 -0.99 115.29 117.19 3bvn s HIS 84 Ca -0.09 -0.66 0.36 0.00 0.47 0.00 0.00 55.06 55.14 3bvn s HIS 84 Cb -0.13 -0.01 1.89 0.00 -0.13 0.00 0.00 32.58 34.20 3bvn s HIS 84 CO 0.02 -0.69 2.21 -0.24 -2.47 0.00 0.00 174.74 173.56 3bvn h VAL 85 N 2.56 0.23 -0.01 0.89 3.04 -1.95 -2.23 116.25 118.78 3bvn h VAL 85 Ca -0.32 -0.24 0.00 0.00 -1.01 0.00 0.00 66.70 65.13 3bvn h VAL 85 Cb 1.23 1.19 0.00 0.00 -2.01 0.00 0.00 31.29 31.69 3bvn h VAL 85 CO 0.49 0.03 -0.08 0.35 -1.01 0.00 0.00 177.57 177.35 3bvn n THR 86 N -3.35 0.00 -3.98 3.17 -2.24 -1.26 -4.86 114.28 101.76 3bvn n THR 86 Ca -0.02 -0.14 -0.35 0.00 -2.27 0.00 0.00 64.05 61.27 3bvn n THR 86 Cb 0.16 0.19 -0.10 0.00 -2.10 0.00 0.00 70.33 68.48 3bvn n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3bvn s LEU 87 N -2.22 3.75 0.36 3.22 1.43 -0.84 -4.98 118.68 119.40 3bvn s LEU 87 Ca 0.34 0.03 0.03 0.00 -1.03 0.00 0.00 54.13 53.51 3bvn s LEU 87 Cb 0.21 -1.96 0.67 0.00 0.03 0.00 0.00 46.19 45.14 3bvn s LEU 87 CO 0.41 0.14 2.02 0.77 0.23 0.00 0.00 176.35 179.92 3bvn h SER 88 N 6.94 0.69 -5.11 2.29 4.64 -1.89 -3.45 113.55 117.66 3bvn h SER 88 Ca -0.37 -0.02 -0.06 0.00 -0.47 0.00 0.00 61.79 60.88 3bvn h SER 88 Cb 1.17 -0.17 -0.13 0.00 -0.31 0.00 0.00 62.40 62.96 3bvn h SER 88 CO 0.68 0.50 -0.13 0.00 -0.87 0.00 0.00 176.83 177.01 3bvn s GLN 89 N -5.69 1.09 0.31 4.77 -2.07 -1.26 -5.14 119.66 111.67 3bvn s GLN 89 Ca -0.10 -0.82 -0.30 0.00 -1.82 0.00 0.00 55.36 52.33 3bvn s GLN 89 Cb 0.18 0.45 -0.12 0.00 -1.09 0.00 0.00 33.01 32.43 3bvn s GLN 89 CO 0.76 -0.42 1.53 -2.30 -1.32 0.00 0.00 175.29 173.53 3bvn n PRO 90 N -0.22 2.56 -3.55 9.60 -0.02 -1.26 -4.94 135.00 137.18 3bvn n PRO 90 Ca -0.14 0.91 -0.37 0.00 -2.02 0.00 0.00 63.50 61.88 3bvn n PRO 90 Cb 0.63 -2.65 -0.07 0.00 -0.02 0.00 0.00 33.50 31.40 3bvn n PRO 90 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 3bvn s LYS 91 N -0.90 4.13 -0.19 -0.52 1.02 -0.31 -4.90 119.74 118.06 3bvn s LYS 91 Ca 0.62 0.15 -0.01 0.00 0.02 0.00 0.00 55.97 56.75 3bvn s LYS 91 Cb -0.52 -3.37 0.01 0.00 -0.52 0.00 0.00 37.83 33.43 3bvn s LYS 91 CO 0.53 0.35 -0.13 0.42 -0.92 0.00 0.00 175.35 175.60 3bvn s ILE 92 N 0.09 2.67 -0.29 2.17 1.01 -1.26 -1.08 121.20 124.51 3bvn s ILE 92 Ca 0.18 -0.73 -0.04 0.00 0.00 0.00 0.00 60.65 60.06 3bvn s ILE 92 Cb -0.14 -2.17 0.03 0.00 0.01 0.00 0.00 42.46 40.19 3bvn s ILE 92 CO 0.06 0.49 0.03 -0.69 0.00 0.00 0.00 174.94 174.83 3bvn s VAL 93 N 1.32 3.41 0.29 2.92 1.01 -0.25 -4.93 120.40 124.16 3bvn s VAL 93 Ca 0.04 -1.04 -0.29 0.00 0.00 0.00 0.00 61.98 60.69 3bvn s VAL 93 Cb -0.14 -2.84 -0.10 0.00 0.00 0.00 0.00 36.38 33.31 3bvn s VAL 93 CO -0.08 0.01 1.27 -0.54 0.00 0.00 0.00 175.10 175.76 3bvn s LYS 94 N 1.37 4.42 0.08 2.72 1.02 -1.26 -1.89 119.74 126.20 3bvn s LYS 94 Ca -0.01 2.10 -0.31 0.00 0.02 0.00 0.00 55.97 57.78 3bvn s LYS 94 Cb -0.18 -3.12 -0.07 0.00 -0.52 0.00 0.00 37.83 33.94 3bvn s LYS 94 CO -0.00 -0.13 1.28 -0.46 -0.92 0.00 0.00 175.35 175.12 3bvn s TRP 95 N -0.84 3.35 -0.14 3.18 -0.00 0.93 -4.93 118.94 120.49 3bvn s TRP 95 Ca 0.50 1.14 -0.00 0.00 -0.00 0.00 0.00 56.10 57.74 3bvn s TRP 95 Cb -0.38 -3.54 0.03 0.00 -0.00 0.00 0.00 33.47 29.59 3bvn s TRP 95 CO 0.47 -1.77 -0.08 0.34 -0.00 0.00 0.00 176.95 175.90 3bvn s ASP 96 N 1.09 2.52 0.24 5.86 2.15 -1.26 -4.81 116.67 122.47 3bvn s ASP 96 Ca 0.61 -0.47 0.22 0.00 0.43 0.00 0.00 52.55 53.35 3bvn s ASP 96 Cb -0.33 -0.95 0.96 0.00 -0.30 0.00 0.00 42.92 42.31 3bvn s ASP 96 CO 0.30 -0.13 1.68 -2.11 -0.17 0.00 0.00 175.17 174.74 3bvn n ARG 97 N 4.88 0.17 0.21 4.34 1.85 -1.26 -1.98 116.66 124.87 3bvn n ARG 97 Ca -0.13 0.43 0.14 0.00 -1.00 0.00 0.00 57.85 57.29 3bvn n ARG 97 Cb 0.49 -1.85 0.40 0.00 -1.05 0.00 0.00 32.46 30.45 3bvn n ARG 97 CO 0.00 0.00 0.00 -0.44 -0.01 0.00 0.00 177.63 177.18 3bvn h ASP 98 N 0.00 0.00 0.00 2.89 5.19 -1.99 -3.48 116.42 119.03 3bvn h ASP 98 Ca 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 3bvn h ASP 98 Cb 0.31 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.82 3bvn h ASP 98 CO 0.00 0.00 0.00 1.15 -3.12 0.00 0.00 179.24 177.27