#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 0.95 -0.08 0.38 -0.21 -1.26 -4.67 119.66 114.77 3bvn s GLN 2 Ca 0.00 -0.09 0.02 0.00 0.02 0.00 0.00 55.36 55.31 3bvn s GLN 2 Cb 0.00 -1.05 -0.02 0.00 1.00 0.00 0.00 33.01 32.93 3bvn s GLN 2 CO 0.00 -0.17 -0.12 1.03 -2.12 0.00 0.00 175.29 173.91 3bvn s ARG 3 N 1.35 2.83 0.05 2.91 0.52 0.04 -4.90 118.95 121.75 3bvn s ARG 3 Ca -0.04 -0.65 -0.26 0.00 -0.52 0.00 0.00 55.73 54.26 3bvn s ARG 3 Cb -0.13 -2.51 -0.05 0.00 0.52 0.00 0.00 34.95 32.77 3bvn s ARG 3 CO -0.03 0.51 0.80 -0.08 0.02 0.00 0.00 175.30 176.53 3bvn s THR 4 N -0.43 4.69 0.40 0.02 -1.32 -1.26 -1.69 115.64 116.06 3bvn s THR 4 Ca 0.05 1.71 -0.26 0.00 -1.21 0.00 0.00 61.69 61.98 3bvn s THR 4 Cb -0.12 -4.15 -0.09 0.00 -1.51 0.00 0.00 72.50 66.63 3bvn s THR 4 CO 0.02 0.35 1.29 -2.16 -2.21 0.00 0.00 174.62 171.91 3bvn s PRO 5 N -0.03 4.00 0.28 7.08 0.04 -1.26 -4.45 135.00 140.65 3bvn s PRO 5 Ca 0.40 2.13 -0.04 0.00 0.04 0.00 0.00 61.00 63.53 3bvn s PRO 5 Cb -0.21 -2.77 -0.05 0.00 0.04 0.00 0.00 34.50 31.51 3bvn s PRO 5 CO 0.24 -0.46 0.53 0.15 0.04 0.00 0.00 177.00 177.50 3bvn s LYS 6 N -2.22 3.60 -0.02 4.56 1.02 0.15 -4.89 119.74 121.94 3bvn s LYS 6 Ca 0.56 -0.08 0.01 0.00 0.02 0.00 0.00 55.97 56.48 3bvn s LYS 6 Cb -0.37 -2.68 0.02 0.00 -0.52 0.00 0.00 37.83 34.27 3bvn s LYS 6 CO 0.48 0.24 -0.03 0.42 -0.92 0.00 0.00 175.35 175.55 3bvn s ILE 7 N -2.07 0.32 -0.07 2.17 1.01 -1.26 -1.84 121.20 119.47 3bvn s ILE 7 Ca 0.43 -0.05 0.01 0.00 0.00 0.00 0.00 60.65 61.03 3bvn s ILE 7 Cb -0.11 -0.35 0.02 0.00 0.01 0.00 0.00 42.46 42.03 3bvn s ILE 7 CO 0.30 0.15 -0.07 -1.10 0.00 0.00 0.00 174.94 174.22 3bvn s GLN 8 N 0.62 1.25 -0.17 2.79 -0.21 -0.20 -4.99 119.66 118.75 3bvn s GLN 8 Ca -0.07 -0.22 -0.02 0.00 0.02 0.00 0.00 55.36 55.07 3bvn s GLN 8 Cb -0.10 -1.19 -0.01 0.00 1.00 0.00 0.00 33.01 32.71 3bvn s GLN 8 CO -0.01 -0.09 -0.10 0.08 -2.12 0.00 0.00 175.29 173.05 3bvn s VAL 9 N 1.06 3.10 0.31 1.09 1.01 -1.26 -0.32 120.40 125.39 3bvn s VAL 9 Ca -0.08 -0.61 -0.19 0.00 0.00 0.00 0.00 61.98 61.10 3bvn s VAL 9 Cb -0.14 -2.35 0.06 0.00 0.00 0.00 0.00 36.38 33.94 3bvn s VAL 9 CO -0.01 0.48 0.85 -0.72 0.00 0.00 0.00 175.10 175.71 3bvn s TYR 10 N 0.92 0.05 0.25 5.22 1.13 -0.44 -4.49 117.35 119.99 3bvn s TYR 10 Ca -0.02 -0.61 0.11 0.00 -1.41 0.00 0.00 57.07 55.14 3bvn s TYR 10 Cb -0.15 0.78 -0.05 0.00 -1.10 0.00 0.00 41.96 41.44 3bvn s TYR 10 CO -0.00 -1.32 -0.14 -1.54 -2.51 0.00 0.00 175.55 170.04 3bvn s SER 11 N -3.12 3.92 0.15 -0.18 1.04 -1.26 0.85 113.70 115.10 3bvn s SER 11 Ca 0.16 -0.84 -0.12 0.00 0.48 0.00 0.00 55.95 55.63 3bvn s SER 11 Cb -0.04 -0.50 0.02 0.00 0.10 0.00 0.00 66.02 65.60 3bvn s SER 11 CO 0.09 0.05 1.61 -0.09 0.98 0.00 0.00 173.24 175.88 3bvn h ARG 12 N 2.39 0.86 -6.65 4.02 2.43 -1.69 -3.45 114.38 112.29 3bvn h ARG 12 Ca -0.43 -0.26 -0.66 0.00 -0.81 0.00 0.00 59.98 57.82 3bvn h ARG 12 Cb 1.24 -0.08 -0.19 0.00 -0.42 0.00 0.00 29.97 30.52 3bvn h ARG 12 CO 0.58 0.89 -0.83 -1.01 -1.51 0.00 0.00 179.97 178.08 3bvn s HIS 13 N -5.07 2.31 -0.03 2.20 3.76 -1.26 -5.05 115.29 112.15 3bvn s HIS 13 Ca -0.12 -0.36 -0.37 0.00 -0.15 0.00 0.00 55.06 54.06 3bvn s HIS 13 Cb 0.12 -1.16 -0.15 0.00 1.11 0.00 0.00 32.58 32.49 3bvn s HIS 13 CO 0.82 0.48 1.57 -2.30 -0.85 0.00 0.00 174.74 174.45 3bvn n PRO 14 N 0.35 1.43 -1.99 8.40 -0.02 -1.26 -4.82 135.00 137.09 3bvn n PRO 14 Ca -0.13 0.52 -0.42 0.00 -2.02 0.00 0.00 63.50 61.45 3bvn n PRO 14 Cb 0.56 -2.22 -0.03 0.00 -0.02 0.00 0.00 33.50 31.79 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 1.93 3.64 -0.20 3.55 0.00 -1.26 -5.00 121.76 124.42 3bvn s ALA 15 Ca 0.89 1.06 -0.00 0.00 0.00 0.00 0.00 51.96 53.90 3bvn s ALA 15 Cb -0.91 -3.71 0.05 0.00 0.00 0.00 0.00 23.12 18.55 3bvn s ALA 15 CO 0.52 -1.22 -0.04 -1.21 0.00 0.00 0.00 175.76 173.81 3bvn s GLU 16 N 3.25 1.38 0.09 0.00 2.02 -1.26 -5.10 118.70 119.07 3bvn s GLU 16 Ca 0.73 -0.71 -0.36 0.00 0.02 0.00 0.00 54.97 54.65 3bvn s GLU 16 Cb -0.36 -2.28 -0.16 0.00 0.10 0.00 0.00 34.13 31.42 3bvn s GLU 16 CO 0.31 -0.54 1.41 0.09 0.02 0.00 0.00 175.26 176.54 3bvn n ASN 17 N 4.82 1.99 0.00 -0.19 3.02 -1.26 -1.76 115.26 121.88 3bvn n ASN 17 Ca -0.11 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.54 3bvn n ASN 17 Cb 0.46 -1.24 0.00 0.00 -0.61 0.00 0.00 39.78 38.39 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 2.77 3.01 3.78 7.41 0.00 -0.55 -5.01 105.19 116.59 3bvn n GLY 18 Ca 0.18 -0.83 -0.34 0.00 0.00 0.00 0.00 46.02 45.03 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 0.00 3.19 0.47 1.61 -0.14 -0.72 -4.90 119.74 119.25 3bvn s LYS 19 Ca 0.00 1.46 -0.20 0.00 -1.36 0.00 0.00 55.97 55.88 3bvn s LYS 19 Cb 0.00 -2.00 -0.09 0.00 -1.68 0.00 0.00 37.83 34.06 3bvn s LYS 19 CO 0.00 -0.95 0.98 0.45 -0.76 0.00 0.00 175.35 175.07 3bvn s SER 20 N -2.20 6.66 0.26 2.83 0.15 -1.26 -4.14 113.70 116.00 3bvn s SER 20 Ca 0.69 1.73 -0.09 0.00 0.70 0.00 0.00 55.95 58.99 3bvn s SER 20 Cb -0.21 -2.54 0.03 0.00 -1.71 0.00 0.00 66.02 61.59 3bvn s SER 20 CO 0.33 -0.56 0.50 -3.20 1.20 0.00 0.00 173.24 171.51 3bvn n ASN 21 N -0.99 -1.46 -4.21 5.45 2.85 -0.63 -5.01 115.26 111.26 3bvn n ASN 21 Ca 0.08 -2.12 -0.29 0.00 -0.11 0.00 0.00 54.58 52.13 3bvn n ASN 21 Cb 0.54 2.46 -0.16 0.00 1.24 0.00 0.00 39.78 43.85 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 -4.23 2.11 -0.24 1.20 0.40 -1.26 -2.09 117.98 113.87 3bvn s PHE 22 Ca 0.12 -0.61 -0.09 0.00 -0.60 0.00 0.00 56.93 55.75 3bvn s PHE 22 Cb -0.03 -1.39 -0.04 0.00 0.51 0.00 0.00 43.02 42.06 3bvn s PHE 22 CO 0.09 -0.19 0.13 -1.17 0.70 0.00 0.00 175.22 174.78 3bvn s LEU 23 N -0.10 3.84 0.01 -0.37 2.96 0.21 -1.64 118.68 123.59 3bvn s LEU 23 Ca -0.03 -0.02 0.05 0.00 -0.22 0.00 0.00 54.13 53.91 3bvn s LEU 23 Cb -0.13 -2.03 -0.03 0.00 0.50 0.00 0.00 46.19 44.50 3bvn s LEU 23 CO 0.03 0.02 -0.12 0.20 -1.32 0.00 0.00 176.35 175.15 3bvn s ASN 24 N 1.31 4.20 -0.15 3.68 0.01 0.25 -2.09 114.94 122.14 3bvn s ASN 24 Ca 0.06 -0.27 -0.01 0.00 -0.71 0.00 0.00 52.86 51.93 3bvn s ASN 24 Cb -0.15 -0.85 0.04 0.00 0.41 0.00 0.00 41.25 40.71 3bvn s ASN 24 CO 0.06 0.28 -0.02 0.00 -1.51 0.00 0.00 177.10 175.90 3bvn s TYR 26 N 1.76 3.02 -0.12 0.00 5.04 0.56 -0.96 117.35 126.65 3bvn s TYR 26 Ca 0.01 -0.65 -0.00 0.00 -2.44 0.00 0.00 57.07 54.00 3bvn s TYR 26 Cb -0.15 -2.15 -0.02 0.00 0.35 0.00 0.00 41.96 39.99 3bvn s TYR 26 CO -0.07 -0.42 -0.11 0.14 -1.34 0.00 0.00 175.55 173.75 3bvn s VAL 27 N 1.44 3.23 0.16 3.14 -7.23 -0.59 -1.03 120.40 119.52 3bvn s VAL 27 Ca 0.05 -0.61 -0.03 0.00 -1.81 0.00 0.00 61.98 59.58 3bvn s VAL 27 Cb -0.15 -2.35 -0.03 0.00 0.56 0.00 0.00 36.38 34.41 3bvn s VAL 27 CO 0.00 0.53 0.14 -0.94 -0.31 0.00 0.00 175.10 174.53 3bvn s SER 28 N 0.11 0.19 -1.27 4.85 1.04 -0.77 -0.94 113.70 116.91 3bvn s SER 28 Ca -0.05 -1.18 -0.06 0.00 0.48 0.00 0.00 55.95 55.14 3bvn s SER 28 Cb -0.14 0.36 0.01 0.00 0.10 0.00 0.00 66.02 66.34 3bvn s SER 28 CO 0.04 -0.81 0.84 0.61 0.98 0.00 0.00 173.24 174.90 3bvn n GLY 29 N -0.18 -0.37 3.43 7.32 0.00 -0.35 0.31 105.19 115.35 3bvn n GLY 29 Ca -0.04 0.10 -0.29 0.00 0.00 0.00 0.00 46.02 45.79 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 -3.21 2.41 -0.18 1.61 -0.12 -1.11 -4.07 117.98 113.30 3bvn s PHE 30 Ca 0.42 -0.33 -0.13 0.00 -0.05 0.00 0.00 56.93 56.84 3bvn s PHE 30 Cb -0.18 -1.29 0.06 0.00 -0.63 0.00 0.00 43.02 40.97 3bvn s PHE 30 CO 0.52 0.36 0.46 -1.58 -0.05 0.00 0.00 175.22 174.93 3bvn s HIS 31 N -1.10 -0.62 1.06 3.49 2.46 -0.68 -1.62 115.29 118.28 3bvn s HIS 31 Ca 0.16 1.36 -0.18 0.00 0.47 0.00 0.00 55.06 56.87 3bvn s HIS 31 Cb -0.10 0.27 0.26 0.00 -0.13 0.00 0.00 32.58 32.88 3bvn s HIS 31 CO 0.08 -0.33 1.03 -0.35 -2.47 0.00 0.00 174.74 172.71 3bvn n PRO 32 N 3.74 -2.55 0.13 2.88 -0.04 -1.26 -0.78 135.00 137.11 3bvn n PRO 32 Ca -0.19 -1.64 0.12 0.00 -0.04 0.00 0.00 63.50 61.75 3bvn n PRO 32 Cb 0.56 -1.42 0.48 0.00 -0.04 0.00 0.00 33.50 33.08 3bvn n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 3bvn n SER 33 N -4.49 0.71 -4.68 3.54 3.41 -1.26 -4.72 113.62 106.14 3bvn n SER 33 Ca 0.14 0.65 -0.42 0.00 -0.26 0.00 0.00 58.87 58.98 3bvn n SER 33 Cb 0.53 -0.81 -0.03 0.00 -0.26 0.00 0.00 64.21 63.64 3bvn n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3bvn s ASP 34 N -4.33 6.77 -0.04 4.04 1.11 -1.26 -4.97 116.67 117.99 3bvn s ASP 34 Ca 0.05 2.17 -0.12 0.00 0.18 0.00 0.00 52.55 54.83 3bvn s ASP 34 Cb 0.10 -2.55 0.02 0.00 1.07 0.00 0.00 42.92 41.56 3bvn s ASP 34 CO 0.44 -0.80 0.28 -0.51 1.18 0.00 0.00 175.17 175.75 3bvn s ILE 35 N 2.94 0.04 -0.21 0.77 1.10 -1.26 -4.70 121.20 119.88 3bvn s ILE 35 Ca 0.67 -0.36 -0.00 0.00 -0.51 0.00 0.00 60.65 60.45 3bvn s ILE 35 Cb -0.32 -0.53 0.06 0.00 0.15 0.00 0.00 42.46 41.82 3bvn s ILE 35 CO 0.27 -0.20 -0.04 -0.70 -2.11 0.00 0.00 174.94 172.16 3bvn s GLU 36 N -0.88 1.47 -0.08 3.50 2.12 -0.71 -5.01 118.70 119.12 3bvn s GLU 36 Ca -0.10 -0.81 0.04 0.00 0.36 0.00 0.00 54.97 54.46 3bvn s GLU 36 Cb -0.05 -2.40 0.00 0.00 0.26 0.00 0.00 34.13 31.95 3bvn s GLU 36 CO 0.03 -0.56 -0.19 0.08 -0.54 0.00 0.00 175.26 174.08 3bvn s VAL 37 N 1.51 1.63 0.06 3.70 1.01 -1.26 -0.56 120.40 126.49 3bvn s VAL 37 Ca -0.04 -0.78 0.04 0.00 0.00 0.00 0.00 61.98 61.20 3bvn s VAL 37 Cb -0.18 -1.42 -0.03 0.00 0.00 0.00 0.00 36.38 34.75 3bvn s VAL 37 CO -0.07 0.46 -0.12 -1.81 0.00 0.00 0.00 175.10 173.57 3bvn s ASP 38 N 0.37 1.38 -0.13 3.32 1.01 -0.28 -4.99 116.67 117.35 3bvn s ASP 38 Ca -0.14 -0.62 -0.04 0.00 0.71 0.00 0.00 52.55 52.46 3bvn s ASP 38 Cb -0.16 -0.01 -0.03 0.00 1.01 0.00 0.00 42.92 43.72 3bvn s ASP 38 CO 0.06 -0.14 0.02 -0.76 0.21 0.00 0.00 175.17 174.56 3bvn s LEU 39 N -1.77 3.66 -0.03 1.23 1.43 -1.26 -0.66 118.68 121.27 3bvn s LEU 39 Ca -0.04 0.11 0.06 0.00 -1.03 0.00 0.00 54.13 53.23 3bvn s LEU 39 Cb -0.09 -1.87 -0.01 0.00 0.03 0.00 0.00 46.19 44.24 3bvn s LEU 39 CO 0.01 0.29 -0.21 -0.76 0.23 0.00 0.00 176.35 175.91 3bvn s LEU 40 N -0.33 2.01 -0.28 1.79 1.43 -0.25 -2.18 118.68 120.87 3bvn s LEU 40 Ca 0.07 -0.40 -0.03 0.00 -1.03 0.00 0.00 54.13 52.74 3bvn s LEU 40 Cb -0.12 -1.12 0.03 0.00 0.03 0.00 0.00 46.19 45.01 3bvn s LEU 40 CO 0.02 0.23 -0.00 -0.75 0.23 0.00 0.00 176.35 176.08 3bvn s LYS 41 N -0.29 2.73 -1.34 1.70 2.20 0.31 -1.71 119.74 123.33 3bvn s LYS 41 Ca 0.03 -1.07 -0.03 0.00 -0.36 0.00 0.00 55.97 54.53 3bvn s LYS 41 Cb -0.10 -3.16 0.02 0.00 -1.51 0.00 0.00 37.83 33.08 3bvn s LYS 41 CO 0.01 -0.50 0.83 0.09 -0.36 0.00 0.00 175.35 175.42 3bvn n ASN 42 N 4.70 -2.36 0.00 1.43 3.02 0.24 -1.62 115.26 120.68 3bvn n ASN 42 Ca -0.15 -0.77 0.00 0.00 -0.03 0.00 0.00 54.58 53.64 3bvn n ASN 42 Cb 0.46 -4.23 0.00 0.00 -0.61 0.00 0.00 39.78 35.40 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 -1.57 2.86 3.63 7.41 0.00 -1.26 -5.01 105.19 111.26 3bvn n GLY 43 Ca -0.21 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.47 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 0.00 3.03 0.16 1.61 2.02 -0.64 -5.01 118.70 119.87 3bvn s GLU 44 Ca 0.00 -0.45 -0.31 0.00 0.02 0.00 0.00 54.97 54.22 3bvn s GLU 44 Cb 0.00 -2.77 -0.11 0.00 0.10 0.00 0.00 34.13 31.35 3bvn s GLU 44 CO 0.00 0.63 1.77 0.50 0.02 0.00 0.00 175.26 178.18 3bvn s ARG 45 N -0.69 4.14 -0.14 1.61 3.52 -1.26 -0.53 118.95 125.60 3bvn s ARG 45 Ca 0.11 2.59 -0.19 0.00 -0.13 0.00 0.00 55.73 58.11 3bvn s ARG 45 Cb -0.12 -3.35 -0.04 0.00 -1.56 0.00 0.00 34.95 29.89 3bvn s ARG 45 CO 0.02 -0.79 0.50 0.42 -0.81 0.00 0.00 175.30 174.64 3bvn s ILE 46 N 1.99 5.16 -0.09 4.11 1.01 -0.93 -4.91 121.20 127.54 3bvn s ILE 46 Ca 0.78 0.98 0.02 0.00 0.00 0.00 0.00 60.65 62.43 3bvn s ILE 46 Cb -0.47 -3.84 -0.25 0.00 0.01 0.00 0.00 42.46 37.91 3bvn s ILE 46 CO 0.34 0.28 0.48 -1.84 0.00 0.00 0.00 174.94 174.20 3bvn n GLU 47 N 3.96 0.71 -1.63 2.79 0.28 -1.26 -4.50 120.64 120.99 3bvn n GLU 47 Ca -0.06 0.27 -0.40 0.00 -0.16 0.00 0.00 57.16 56.81 3bvn n GLU 47 Cb 0.51 -1.74 -0.02 0.00 1.43 0.00 0.00 31.44 31.63 3bvn n GLU 47 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 3bvn n LYS 48 N -3.29 3.77 -3.32 3.44 5.02 -1.26 -4.91 118.16 117.62 3bvn n LYS 48 Ca -0.26 -2.68 -0.43 0.00 -2.02 0.00 0.00 58.31 52.92 3bvn n LYS 48 Cb 1.05 -2.85 -0.08 0.00 -0.02 0.00 0.00 35.03 33.13 3bvn n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3bvn s VAL 49 N 1.40 5.09 0.52 -0.18 1.01 -1.26 -4.83 120.40 122.15 3bvn s VAL 49 Ca 0.60 -0.44 -0.05 0.00 0.00 0.00 0.00 61.98 62.09 3bvn s VAL 49 Cb 0.17 -4.07 -0.02 0.00 0.00 0.00 0.00 36.38 32.46 3bvn s VAL 49 CO -0.07 -0.47 0.82 -1.61 0.00 0.00 0.00 175.10 173.77 3bvn s GLU 50 N 2.12 3.26 -0.03 2.72 2.02 -0.83 -4.89 118.70 123.07 3bvn s GLU 50 Ca 0.11 0.05 -0.11 0.00 0.02 0.00 0.00 54.97 55.04 3bvn s GLU 50 Cb -0.18 -2.36 0.02 0.00 0.10 0.00 0.00 34.13 31.71 3bvn s GLU 50 CO 0.13 -0.40 0.25 -3.38 0.02 0.00 0.00 175.26 171.87 3bvn s HIS 51 N -2.82 -0.14 1.13 1.61 -3.43 -1.26 -0.57 115.29 109.82 3bvn s HIS 51 Ca 0.50 0.25 -0.17 0.00 -0.80 0.00 0.00 55.06 54.84 3bvn s HIS 51 Cb -0.10 0.05 0.25 0.00 -1.43 0.00 0.00 32.58 31.35 3bvn s HIS 51 CO 0.44 -0.30 1.10 -1.54 -2.00 0.00 0.00 174.74 172.45 3bvn s SER 52 N -1.00 1.49 0.18 7.38 1.04 -0.52 -4.99 113.70 117.28 3bvn s SER 52 Ca -0.11 0.82 -0.30 0.00 0.48 0.00 0.00 55.95 56.85 3bvn s SER 52 Cb -0.05 -1.22 -0.08 0.00 0.10 0.00 0.00 66.02 64.77 3bvn s SER 52 CO 0.03 -3.79 1.04 -1.81 0.98 0.00 0.00 173.24 169.68 3bvn s ASP 53 N -3.73 7.40 -0.18 7.02 1.01 -1.26 -4.78 116.67 122.15 3bvn s ASP 53 Ca 0.69 2.01 -0.33 0.00 0.71 0.00 0.00 52.55 55.63 3bvn s ASP 53 Cb -0.13 -2.60 -0.10 0.00 1.01 0.00 0.00 42.92 41.10 3bvn s ASP 53 CO 0.57 -0.10 2.05 -0.11 0.21 0.00 0.00 175.17 177.78 3bvn n LEU 54 N 2.18 3.10 -4.52 1.23 7.94 -1.26 -4.95 117.00 120.72 3bvn n LEU 54 Ca 0.01 0.65 -0.25 0.00 -1.11 0.00 0.00 56.01 55.31 3bvn n LEU 54 Cb 0.47 -1.39 -0.09 0.00 0.53 0.00 0.00 43.42 42.93 3bvn n LEU 54 CO 0.52 -0.36 -0.24 -0.55 -1.11 0.00 0.00 177.39 175.65 3bvn s SER 55 N 5.93 2.85 0.14 1.96 0.15 -1.25 -5.05 113.70 118.42 3bvn s SER 55 Ca 0.99 -1.52 -0.06 0.00 0.70 0.00 0.00 55.95 56.07 3bvn s SER 55 Cb -0.64 0.17 -0.02 0.00 -1.71 0.00 0.00 66.02 63.82 3bvn s SER 55 CO 0.47 -0.74 0.18 0.72 1.20 0.00 0.00 173.24 175.07 3bvn s PHE 56 N -3.17 0.53 0.60 3.44 -0.71 -1.26 -2.71 117.98 114.71 3bvn s PHE 56 Ca 0.28 -0.92 0.09 0.00 -1.04 0.00 0.00 56.93 55.34 3bvn s PHE 56 Cb 0.06 -0.22 0.10 0.00 -1.21 0.00 0.00 43.02 41.75 3bvn s PHE 56 CO 0.14 -0.62 0.83 -1.12 -1.34 0.00 0.00 175.22 173.11 3bvn s SER 57 N -2.98 4.97 0.20 1.98 0.01 -0.11 -4.93 113.70 112.84 3bvn s SER 57 Ca 0.18 -0.85 -0.21 0.00 1.31 0.00 0.00 55.95 56.38 3bvn s SER 57 Cb 0.05 0.37 0.16 0.00 0.21 0.00 0.00 66.02 66.80 3bvn s SER 57 CO -0.01 -1.45 1.56 0.11 0.41 0.00 0.00 173.24 173.86 3bvn h LYS 58 N 0.07 -0.08 -0.16 12.44 1.57 -2.03 0.28 116.57 128.66 3bvn h LYS 58 Ca -0.29 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.49 3bvn h LYS 58 Cb 1.29 0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.61 3bvn h LYS 58 CO 0.40 -0.05 0.00 -0.40 -0.57 0.00 0.00 179.45 178.83 3bvn n ASP 59 N -5.44 0.16 -0.03 0.86 5.75 -1.26 -4.83 116.55 111.77 3bvn n ASP 59 Ca 0.07 -1.43 -0.00 0.00 -0.01 0.00 0.00 54.79 53.41 3bvn n ASP 59 Cb 0.37 -0.08 -0.00 0.00 -1.03 0.00 0.00 41.12 40.38 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 -0.35 0.00 -2.94 2.11 7.02 0.98 -5.02 117.44 119.23 3bvn n TRP 60 Ca 0.00 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.13 3bvn n TRP 60 Cb 0.04 -0.60 -0.06 0.00 -2.42 0.00 0.00 31.31 28.27 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 -2.06 7.08 0.37 -0.99 1.04 -1.26 -4.74 113.70 113.15 3bvn s SER 61 Ca 0.00 1.59 -0.06 0.00 0.48 0.00 0.00 55.95 57.96 3bvn s SER 61 Cb 0.00 -2.49 -0.05 0.00 0.10 0.00 0.00 66.02 63.58 3bvn s SER 61 CO 0.00 -0.12 0.67 -0.36 0.98 0.00 0.00 173.24 174.41 3bvn s PHE 62 N -1.77 3.49 -0.13 5.02 0.08 -0.64 -0.94 117.98 123.10 3bvn s PHE 62 Ca 0.51 0.79 -0.17 0.00 0.12 0.00 0.00 56.93 58.18 3bvn s PHE 62 Cb -0.15 -2.24 0.04 0.00 -0.57 0.00 0.00 43.02 40.11 3bvn s PHE 62 CO 0.20 -0.02 0.45 1.52 -0.10 0.00 0.00 175.22 177.27 3bvn s TYR 63 N -2.34 -0.46 -0.04 0.36 -0.85 -1.10 -1.21 117.35 111.72 3bvn s TYR 63 Ca 0.47 1.05 -0.09 0.00 -0.52 0.00 0.00 57.07 57.98 3bvn s TYR 63 Cb -0.10 0.18 0.01 0.00 0.38 0.00 0.00 41.96 42.43 3bvn s TYR 63 CO 0.34 -0.30 0.20 -0.51 -1.52 0.00 0.00 175.55 173.76 3bvn s LEU 64 N -0.17 1.28 -0.26 -3.49 1.43 -0.12 -3.74 118.68 113.62 3bvn s LEU 64 Ca -0.03 0.11 -0.05 0.00 -1.03 0.00 0.00 54.13 53.12 3bvn s LEU 64 Cb -0.03 0.80 0.00 0.00 0.03 0.00 0.00 46.19 46.99 3bvn s LEU 64 CO 0.02 -0.26 0.02 -0.22 0.23 0.00 0.00 176.35 176.14 3bvn s LEU 65 N -0.75 3.43 -0.23 1.79 2.96 -1.26 -1.55 118.68 123.08 3bvn s LEU 65 Ca -0.08 -0.62 -0.09 0.00 -0.22 0.00 0.00 54.13 53.12 3bvn s LEU 65 Cb -0.05 -1.80 -0.04 0.00 0.50 0.00 0.00 46.19 44.80 3bvn s LEU 65 CO 0.01 -0.12 0.11 -0.31 -1.32 0.00 0.00 176.35 174.72 3bvn s TYR 66 N 1.47 3.23 0.15 5.38 1.51 -0.14 -1.44 117.35 127.50 3bvn s TYR 66 Ca 0.03 0.01 0.01 0.00 -1.01 0.00 0.00 57.07 56.11 3bvn s TYR 66 Cb -0.16 -2.21 -0.04 0.00 -0.11 0.00 0.00 41.96 39.44 3bvn s TYR 66 CO -0.00 -0.03 0.02 1.52 -1.11 0.00 0.00 175.55 175.95 3bvn s TYR 67 N 1.03 1.04 0.09 2.71 1.13 0.27 -0.90 117.35 122.71 3bvn s TYR 67 Ca 0.06 -1.10 -0.25 0.00 -1.41 0.00 0.00 57.07 54.37 3bvn s TYR 67 Cb -0.14 -0.59 0.08 0.00 -1.10 0.00 0.00 41.96 40.21 3bvn s TYR 67 CO 0.04 -0.33 0.71 -0.08 -2.51 0.00 0.00 175.55 173.38 3bvn s THR 68 N -3.81 0.00 0.27 -3.49 -1.32 -0.89 -1.96 115.64 104.43 3bvn s THR 68 Ca 0.23 0.00 -0.25 0.00 -1.21 0.00 0.00 61.69 60.46 3bvn s THR 68 Cb 0.07 -1.00 -0.09 0.00 -1.51 0.00 0.00 72.50 69.97 3bvn s THR 68 CO 0.02 0.00 0.87 -0.70 -2.21 0.00 0.00 174.62 172.60 3bvn s GLU 69 N -3.43 4.55 0.26 7.08 2.12 -1.26 -0.62 118.70 127.39 3bvn s GLU 69 Ca 0.02 1.22 -0.21 0.00 0.36 0.00 0.00 54.97 56.36 3bvn s GLU 69 Cb -0.01 -2.95 0.04 0.00 0.26 0.00 0.00 34.13 31.47 3bvn s GLU 69 CO -0.11 0.38 0.82 -0.59 -0.54 0.00 0.00 175.26 175.23 3bvn s PHE 70 N -1.46 -0.10 -0.09 5.30 -0.71 -0.89 -4.85 117.98 115.17 3bvn s PHE 70 Ca 0.45 -0.35 -0.01 0.00 -1.04 0.00 0.00 56.93 55.98 3bvn s PHE 70 Cb -0.20 0.71 0.03 0.00 -1.21 0.00 0.00 43.02 42.35 3bvn s PHE 70 CO 0.25 -1.16 -0.02 0.99 -1.34 0.00 0.00 175.22 173.94 3bvn s THR 71 N -3.34 0.59 0.21 -4.49 2.01 -1.26 -1.61 115.64 107.74 3bvn s THR 71 Ca 0.13 -0.04 -0.30 0.00 0.31 0.00 0.00 61.69 61.78 3bvn s THR 71 Cb -0.04 -0.72 -0.10 0.00 0.01 0.00 0.00 72.50 71.65 3bvn s THR 71 CO 0.06 0.27 1.44 -2.84 -0.69 0.00 0.00 174.62 172.87 3bvn s PRO 72 N 1.88 4.28 0.29 4.92 0.02 -1.26 -4.88 135.00 140.25 3bvn s PRO 72 Ca 0.05 2.26 0.05 0.00 0.02 0.00 0.00 61.00 63.37 3bvn s PRO 72 Cb -0.13 -3.14 -0.06 0.00 0.02 0.00 0.00 34.50 31.19 3bvn s PRO 72 CO -0.06 -0.43 -0.00 0.95 -0.33 0.00 0.00 177.00 177.12 3bvn s THR 73 N 0.34 1.34 0.18 0.99 -4.23 -1.26 -1.48 115.64 111.51 3bvn s THR 73 Ca 0.61 -2.05 -0.02 0.00 -1.18 0.00 0.00 61.69 59.05 3bvn s THR 73 Cb -0.41 -2.56 -0.10 0.00 1.34 0.00 0.00 72.50 70.77 3bvn s THR 73 CO 0.39 -0.19 1.44 -0.33 -0.54 0.00 0.00 174.62 175.38 3bvn h GLU 74 N 2.26 0.42 0.00 3.99 5.08 -1.99 -3.36 114.58 120.98 3bvn h GLU 74 Ca -0.40 -0.34 0.00 0.00 -1.00 0.00 0.00 59.36 57.62 3bvn h GLU 74 Cb 1.23 0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.55 3bvn h GLU 74 CO 0.68 0.97 -1.81 1.63 -1.00 0.00 0.00 179.01 179.48 3bvn n LYS 75 N -3.85 0.65 -2.11 2.33 4.76 -1.26 -4.95 118.16 113.73 3bvn n LYS 75 Ca -0.04 -0.14 -0.41 0.00 -2.87 0.00 0.00 58.31 54.85 3bvn n LYS 75 Cb 0.70 -1.58 -0.02 0.00 -1.84 0.00 0.00 35.03 32.29 3bvn n LYS 75 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3bvn s ASP 76 N -4.66 6.77 -0.14 4.39 1.01 -1.26 -5.01 116.67 117.76 3bvn s ASP 76 Ca -0.07 2.65 -0.03 0.00 0.71 0.00 0.00 52.55 55.82 3bvn s ASP 76 Cb 0.13 -2.64 -0.03 0.00 1.01 0.00 0.00 42.92 41.40 3bvn s ASP 76 CO 0.89 -0.56 -0.05 -1.61 0.21 0.00 0.00 175.17 174.05 3bvn s GLU 77 N -1.33 3.54 -0.03 8.23 2.02 -1.26 -4.78 118.70 125.09 3bvn s GLU 77 Ca 0.52 -0.54 0.07 0.00 0.02 0.00 0.00 54.97 55.05 3bvn s GLU 77 Cb -0.40 -2.85 -0.02 0.00 0.10 0.00 0.00 34.13 30.96 3bvn s GLU 77 CO 0.49 0.29 -0.25 0.71 0.02 0.00 0.00 175.26 176.52 3bvn s TYR 78 N 0.21 2.37 0.27 1.61 2.02 -1.26 0.83 117.35 123.40 3bvn s TYR 78 Ca -0.03 -0.47 -0.07 0.00 -0.37 0.00 0.00 57.07 56.13 3bvn s TYR 78 Cb -0.14 -1.52 -0.01 0.00 -0.40 0.00 0.00 41.96 39.89 3bvn s TYR 78 CO 0.03 -0.05 0.41 0.00 -1.57 0.00 0.00 175.55 174.37 3bvn s ALA 79 N -0.55 0.36 -0.09 3.71 0.00 -0.70 0.70 121.76 125.19 3bvn s ALA 79 Ca 0.08 -1.25 0.01 0.00 0.00 0.00 0.00 51.96 50.80 3bvn s ALA 79 Cb -0.11 1.16 0.02 0.00 0.00 0.00 0.00 23.12 24.19 3bvn s ALA 79 CO -0.00 -0.78 -0.11 0.00 0.00 0.00 0.00 175.76 174.86 3bvn s ARG 81 N 1.14 3.96 -0.07 0.00 3.52 0.16 -1.40 118.95 126.26 3bvn s ARG 81 Ca -0.05 -0.34 0.03 0.00 -0.13 0.00 0.00 55.73 55.24 3bvn s ARG 81 Cb -0.14 -3.34 0.01 0.00 -1.56 0.00 0.00 34.95 29.92 3bvn s ARG 81 CO -0.02 0.13 -0.14 0.08 -0.81 0.00 0.00 175.30 174.54 3bvn s VAL 82 N 0.79 1.26 -0.03 7.11 1.01 0.21 -1.12 120.40 129.62 3bvn s VAL 82 Ca 0.05 -0.56 0.06 0.00 0.00 0.00 0.00 61.98 61.53 3bvn s VAL 82 Cb -0.13 -1.13 -0.01 0.00 0.00 0.00 0.00 36.38 35.11 3bvn s VAL 82 CO 0.02 0.38 -0.20 0.21 0.00 0.00 0.00 175.10 175.51 3bvn s ASN 83 N 0.56 2.38 0.15 3.32 3.04 0.28 0.14 114.94 124.81 3bvn s ASN 83 Ca -0.14 -0.38 -0.11 0.00 0.04 0.00 0.00 52.86 52.28 3bvn s ASN 83 Cb -0.16 -0.43 0.00 0.00 -1.54 0.00 0.00 41.25 39.13 3bvn s ASN 83 CO 0.04 0.22 0.31 -2.28 -3.04 0.00 0.00 177.10 172.35 3bvn s HIS 84 N -0.28 0.23 0.53 0.43 2.46 -1.26 -1.73 115.29 115.67 3bvn s HIS 84 Ca 0.03 -0.60 0.27 0.00 0.47 0.00 0.00 55.06 55.23 3bvn s HIS 84 Cb -0.10 0.03 1.65 0.00 -0.13 0.00 0.00 32.58 34.03 3bvn s HIS 84 CO 0.01 -0.72 2.19 -0.24 -2.47 0.00 0.00 174.74 173.51 3bvn h VAL 85 N 2.52 0.60 -0.33 0.89 3.04 -1.95 -2.31 116.25 118.71 3bvn h VAL 85 Ca -0.32 -0.18 0.00 0.00 -1.01 0.00 0.00 66.70 65.19 3bvn h VAL 85 Cb 1.23 1.11 0.00 0.00 -2.01 0.00 0.00 31.29 31.62 3bvn h VAL 85 CO 0.48 0.04 0.00 0.35 -1.01 0.00 0.00 177.57 177.43 3bvn n THR 86 N -3.86 0.54 -4.68 3.17 -2.24 -1.26 -4.81 114.28 101.14 3bvn n THR 86 Ca -0.03 -0.47 -0.31 0.00 -2.27 0.00 0.00 64.05 60.98 3bvn n THR 86 Cb 0.13 0.15 -0.17 0.00 -2.10 0.00 0.00 70.33 68.35 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 -1.03 1.96 0.15 3.22 1.43 -0.87 -4.95 118.68 118.59 3bvn s LEU 87 Ca 0.23 -0.53 -0.15 0.00 -1.03 0.00 0.00 54.13 52.64 3bvn s LEU 87 Cb 0.12 -1.30 0.03 0.00 0.03 0.00 0.00 46.19 45.07 3bvn s LEU 87 CO 0.14 0.07 1.77 0.77 0.23 0.00 0.00 176.35 179.33 3bvn h SER 88 N 7.25 0.55 -4.22 2.29 4.64 -1.87 -3.44 113.55 118.75 3bvn h SER 88 Ca -0.30 -0.07 -0.29 0.00 -0.47 0.00 0.00 61.79 60.65 3bvn h SER 88 Cb 1.19 -0.14 -0.15 0.00 -0.31 0.00 0.00 62.40 62.99 3bvn h SER 88 CO 0.52 0.46 -0.71 0.00 -0.87 0.00 0.00 176.83 176.23 3bvn s GLN 89 N -5.92 0.96 0.27 4.77 -2.07 -1.26 -5.11 119.66 111.29 3bvn s GLN 89 Ca -0.13 -1.37 -0.30 0.00 -1.82 0.00 0.00 55.36 51.74 3bvn s GLN 89 Cb 0.11 -0.48 -0.13 0.00 -1.09 0.00 0.00 33.01 31.41 3bvn s GLN 89 CO 0.74 0.05 1.26 -2.30 -1.32 0.00 0.00 175.29 173.72 3bvn n PRO 90 N -0.04 1.80 -3.61 9.60 -0.02 -1.26 -4.94 135.00 136.54 3bvn n PRO 90 Ca -0.12 0.64 -0.36 0.00 -2.02 0.00 0.00 63.50 61.64 3bvn n PRO 90 Cb 0.60 -2.19 -0.07 0.00 -0.02 0.00 0.00 33.50 31.82 3bvn n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3bvn s LYS 91 N -1.06 4.08 -0.10 -0.52 2.20 0.12 -4.87 119.74 119.59 3bvn s LYS 91 Ca 0.63 0.05 0.04 0.00 -0.36 0.00 0.00 55.97 56.33 3bvn s LYS 91 Cb -0.66 -3.36 0.00 0.00 -1.51 0.00 0.00 37.83 32.30 3bvn s LYS 91 CO 0.56 0.38 -0.22 0.42 -0.36 0.00 0.00 175.35 176.13 3bvn s ILE 92 N 0.04 1.94 -0.17 5.43 1.01 -1.26 0.66 121.20 128.85 3bvn s ILE 92 Ca 0.16 -0.95 0.01 0.00 0.00 0.00 0.00 60.65 59.87 3bvn s ILE 92 Cb -0.13 -1.69 0.03 0.00 0.01 0.00 0.00 42.46 40.67 3bvn s ILE 92 CO 0.04 0.53 -0.15 -0.69 0.00 0.00 0.00 174.94 174.67 3bvn s VAL 93 N 0.45 1.77 0.25 2.92 1.01 -0.50 -4.94 120.40 121.36 3bvn s VAL 93 Ca -0.17 -0.86 -0.30 0.00 0.00 0.00 0.00 61.98 60.66 3bvn s VAL 93 Cb -0.17 -1.69 -0.09 0.00 0.00 0.00 0.00 36.38 34.43 3bvn s VAL 93 CO 0.07 0.40 1.14 -0.54 0.00 0.00 0.00 175.10 176.17 3bvn s LYS 94 N 1.39 4.58 -0.03 2.72 1.02 -1.26 -1.54 119.74 126.62 3bvn s LYS 94 Ca 0.03 1.84 -0.30 0.00 0.02 0.00 0.00 55.97 57.56 3bvn s LYS 94 Cb -0.14 -3.20 -0.05 0.00 -0.52 0.00 0.00 37.83 33.92 3bvn s LYS 94 CO -0.11 0.10 1.37 -0.46 -0.92 0.00 0.00 175.35 175.33 3bvn s TRP 95 N -0.78 2.87 -0.16 3.18 -0.00 0.22 -4.90 118.94 119.36 3bvn s TRP 95 Ca 0.47 0.87 -0.01 0.00 -0.00 0.00 0.00 56.10 57.44 3bvn s TRP 95 Cb -0.32 -3.62 -0.01 0.00 -0.00 0.00 0.00 33.47 29.52 3bvn s TRP 95 CO 0.40 -2.25 -0.13 0.34 -0.00 0.00 0.00 176.95 175.32 3bvn s ASP 96 N 1.89 3.87 0.00 5.86 -1.08 -1.26 -4.76 116.67 121.19 3bvn s ASP 96 Ca 0.62 -0.42 0.14 0.00 -0.52 0.00 0.00 52.55 52.37 3bvn s ASP 96 Cb -0.29 -1.61 0.82 0.00 -1.46 0.00 0.00 42.92 40.37 3bvn s ASP 96 CO 0.25 0.08 1.33 -2.11 0.52 0.00 0.00 175.17 175.24 3bvn n ARG 97 N 4.08 0.73 -0.10 4.34 1.85 -1.26 -2.63 116.66 123.67 3bvn n ARG 97 Ca -0.19 0.00 0.05 0.00 -1.00 0.00 0.00 57.85 56.71 3bvn n ARG 97 Cb 0.52 -1.29 0.10 0.00 -1.05 0.00 0.00 32.46 30.73 3bvn n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3bvn n ASP 98 N -0.79 2.46 0.00 2.89 8.00 -1.26 -4.87 116.55 122.98 3bvn n ASP 98 Ca 0.10 -1.78 0.00 0.00 0.71 0.00 0.00 54.79 53.82 3bvn n ASP 98 Cb 0.05 -0.13 0.00 0.00 -0.02 0.00 0.00 41.12 41.02 3bvn n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04