#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bxn s GLN 2 N 0.00 1.90 -0.07 6.28 -0.21 -1.26 -4.70 119.66 121.59 3bxn s GLN 2 Ca 0.00 -1.06 0.02 0.00 0.02 0.00 0.00 55.36 54.34 3bxn s GLN 2 Cb 0.00 -2.06 0.01 0.00 1.00 0.00 0.00 33.01 31.96 3bxn s GLN 2 CO 0.00 0.52 -0.14 1.03 -2.12 0.00 0.00 175.29 174.59 3bxn s ARG 3 N -1.32 1.88 0.26 2.91 0.52 0.83 -4.93 118.95 119.11 3bxn s ARG 3 Ca 0.13 -0.47 -0.22 0.00 -0.52 0.00 0.00 55.73 54.64 3bxn s ARG 3 Cb -0.10 -1.54 -0.09 0.00 0.52 0.00 0.00 34.95 33.74 3bxn s ARG 3 CO 0.03 0.04 0.81 -0.08 0.02 0.00 0.00 175.30 176.12 3bxn s THR 4 N 0.65 4.43 0.22 0.02 -1.32 -1.26 -1.46 115.64 116.92 3bxn s THR 4 Ca -0.15 1.49 -0.30 0.00 -1.21 0.00 0.00 61.69 61.52 3bxn s THR 4 Cb -0.16 -3.91 -0.10 0.00 -1.51 0.00 0.00 72.50 66.82 3bxn s THR 4 CO 0.04 0.17 1.42 -2.16 -2.21 0.00 0.00 174.62 171.89 3bxn s PRO 5 N -2.02 4.29 0.42 7.08 0.04 -1.26 -4.36 135.00 139.19 3bxn s PRO 5 Ca 0.46 2.24 -0.22 0.00 0.04 0.00 0.00 61.00 63.52 3bxn s PRO 5 Cb -0.17 -3.14 -0.10 0.00 0.04 0.00 0.00 34.50 31.13 3bxn s PRO 5 CO 0.22 -0.40 0.98 0.15 0.04 0.00 0.00 177.00 177.99 3bxn s LYS 6 N -0.12 4.20 -0.05 4.56 1.02 0.50 -4.91 119.74 124.95 3bxn s LYS 6 Ca 0.60 1.24 -0.01 0.00 0.02 0.00 0.00 55.97 57.82 3bxn s LYS 6 Cb -0.41 -2.30 0.03 0.00 -0.52 0.00 0.00 37.83 34.63 3bxn s LYS 6 CO 0.40 -0.07 0.02 0.42 -0.92 0.00 0.00 175.35 175.21 3bxn s ILE 7 N -1.99 0.15 -0.06 2.17 1.01 -1.26 -1.70 121.20 119.52 3bxn s ILE 7 Ca 0.61 0.21 0.05 0.00 0.00 0.00 0.00 60.65 61.51 3bxn s ILE 7 Cb -0.13 -0.32 -0.00 0.00 0.01 0.00 0.00 42.46 42.02 3bxn s ILE 7 CO 0.18 0.19 -0.20 -1.10 0.00 0.00 0.00 174.94 174.01 3bxn s GLN 8 N 1.71 2.26 -0.12 2.79 -0.21 -0.45 -4.99 119.66 120.65 3bxn s GLN 8 Ca -0.00 -0.74 0.02 0.00 0.02 0.00 0.00 55.36 54.67 3bxn s GLN 8 Cb -0.13 -1.88 -0.00 0.00 1.00 0.00 0.00 33.01 32.01 3bxn s GLN 8 CO -0.03 0.25 -0.20 0.08 -2.12 0.00 0.00 175.29 173.27 3bxn s VAL 9 N 0.10 2.34 0.12 1.09 1.01 -1.26 -0.27 120.40 123.52 3bxn s VAL 9 Ca -0.08 -0.91 -0.26 0.00 0.00 0.00 0.00 61.98 60.73 3bxn s VAL 9 Cb -0.14 -1.93 0.08 0.00 0.00 0.00 0.00 36.38 34.39 3bxn s VAL 9 CO 0.04 0.55 1.04 -0.72 0.00 0.00 0.00 175.10 176.01 3bxn s TYR 10 N 0.47 -0.08 0.23 5.22 1.13 -0.69 -4.51 117.35 119.11 3bxn s TYR 10 Ca -0.14 -0.19 0.08 0.00 -1.41 0.00 0.00 57.07 55.41 3bxn s TYR 10 Cb -0.17 0.63 -0.04 0.00 -1.10 0.00 0.00 41.96 41.28 3bxn s TYR 10 CO 0.06 -0.72 0.07 -1.54 -2.51 0.00 0.00 175.55 170.90 3bxn s SER 11 N -3.02 4.97 0.13 -0.18 1.04 -1.26 -0.33 113.70 115.04 3bxn s SER 11 Ca 0.14 -0.42 -0.16 0.00 0.48 0.00 0.00 55.95 56.00 3bxn s SER 11 Cb -0.00 -1.10 -0.02 0.00 0.10 0.00 0.00 66.02 65.00 3bxn s SER 11 CO 0.01 0.02 1.63 -0.09 0.98 0.00 0.00 173.24 175.79 3bxn h ARG 12 N 2.05 0.62 -6.34 4.02 2.43 -1.61 -3.44 114.38 112.10 3bxn h ARG 12 Ca -0.47 -0.15 -0.60 0.00 -0.81 0.00 0.00 59.98 57.95 3bxn h ARG 12 Cb 1.23 -0.08 -0.13 0.00 -0.42 0.00 0.00 29.97 30.57 3bxn h ARG 12 CO 0.60 0.65 -0.71 -1.01 -1.51 0.00 0.00 179.97 177.99 3bxn s HIS 13 N -5.31 2.60 0.33 2.20 3.76 -1.26 -5.04 115.29 112.58 3bxn s HIS 13 Ca -0.13 -0.24 -0.28 0.00 -0.15 0.00 0.00 55.06 54.26 3bxn s HIS 13 Cb 0.10 -1.22 -0.12 0.00 1.11 0.00 0.00 32.58 32.45 3bxn s HIS 13 CO 0.76 0.57 1.28 -0.35 -0.85 0.00 0.00 174.74 176.16 3bxn n PRO 14 N -0.33 2.07 -2.56 8.40 -0.04 -1.26 -4.87 135.00 136.41 3bxn n PRO 14 Ca -0.09 0.73 -0.40 0.00 -0.04 0.00 0.00 63.50 63.70 3bxn n PRO 14 Cb 0.57 -2.30 -0.05 0.00 -0.04 0.00 0.00 33.50 31.68 3bxn n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3bxn s ALA 15 N -1.01 3.39 -0.12 0.55 0.00 -1.26 -5.02 121.76 118.28 3bxn s ALA 15 Ca 0.57 0.81 -0.03 0.00 0.00 0.00 0.00 51.96 53.30 3bxn s ALA 15 Cb -0.58 -3.29 0.05 0.00 0.00 0.00 0.00 23.12 19.29 3bxn s ALA 15 CO 0.61 -0.04 0.06 -1.21 0.00 0.00 0.00 175.76 175.18 3bxn s GLU 16 N -1.35 0.13 0.21 0.00 2.02 -1.26 -5.12 118.70 113.32 3bxn s GLU 16 Ca 0.43 0.07 -0.31 0.00 0.02 0.00 0.00 54.97 55.18 3bxn s GLU 16 Cb -0.30 -1.29 -0.15 0.00 0.10 0.00 0.00 34.13 32.48 3bxn s GLU 16 CO 0.38 -0.51 1.07 0.09 0.02 0.00 0.00 175.26 176.32 3bxn n ASN 17 N 5.25 1.15 0.00 -0.19 3.02 -1.26 -1.34 115.26 121.90 3bxn n ASN 17 Ca -0.06 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.65 3bxn n ASN 17 Cb 0.49 -1.22 0.00 0.00 -0.61 0.00 0.00 39.78 38.44 3bxn n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3bxn n GLY 18 N 1.77 2.33 3.59 7.41 0.00 -0.05 -4.99 105.19 115.24 3bxn n GLY 18 Ca 0.14 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.81 3bxn n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3bxn s LYS 19 N -0.08 3.50 0.51 1.61 1.02 -0.45 -4.99 119.74 120.87 3bxn s LYS 19 Ca 0.00 -0.45 -0.22 0.00 0.02 0.00 0.00 55.97 55.32 3bxn s LYS 19 Cb 0.00 -2.93 -0.06 0.00 -0.52 0.00 0.00 37.83 34.32 3bxn s LYS 19 CO 0.00 0.40 1.29 0.45 -0.92 0.00 0.00 175.35 176.57 3bxn s SER 20 N -0.06 5.61 0.05 2.83 0.15 -1.26 -4.12 113.70 116.91 3bxn s SER 20 Ca 0.03 2.60 -0.01 0.00 0.70 0.00 0.00 55.95 59.27 3bxn s SER 20 Cb -0.13 -2.62 0.01 0.00 -1.71 0.00 0.00 66.02 61.56 3bxn s SER 20 CO 0.02 -1.32 0.10 -3.20 1.20 0.00 0.00 173.24 170.03 3bxn n ASN 21 N -0.81 -0.28 -4.13 5.45 2.85 0.12 -4.97 115.26 113.50 3bxn n ASN 21 Ca 0.09 -1.24 -0.26 0.00 -0.11 0.00 0.00 54.58 53.06 3bxn n ASN 21 Cb 0.46 0.47 -0.16 0.00 1.24 0.00 0.00 39.78 41.79 3bxn n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3bxn s PHE 22 N -6.82 1.68 -0.22 1.20 0.40 -1.26 -1.71 117.98 111.25 3bxn s PHE 22 Ca 0.03 -0.47 -0.11 0.00 -0.60 0.00 0.00 56.93 55.78 3bxn s PHE 22 Cb -0.00 -1.13 -0.05 0.00 0.51 0.00 0.00 43.02 42.35 3bxn s PHE 22 CO 0.02 -0.16 0.17 -1.17 0.70 0.00 0.00 175.22 174.79 3bxn s LEU 23 N 0.02 4.15 -0.03 -0.37 2.96 0.70 -1.38 118.68 124.72 3bxn s LEU 23 Ca -0.03 0.18 0.07 0.00 -0.22 0.00 0.00 54.13 54.13 3bxn s LEU 23 Cb -0.11 -2.13 -0.02 0.00 0.50 0.00 0.00 46.19 44.42 3bxn s LEU 23 CO 0.02 0.09 -0.24 0.20 -1.32 0.00 0.00 176.35 175.10 3bxn s ASN 24 N 0.85 3.21 -0.18 3.68 0.01 0.56 -1.77 114.94 121.31 3bxn s ASN 24 Ca 0.09 -0.43 0.00 0.00 -0.71 0.00 0.00 52.86 51.80 3bxn s ASN 24 Cb -0.13 -0.53 0.04 0.00 0.41 0.00 0.00 41.25 41.04 3bxn s ASN 24 CO 0.03 0.31 -0.09 0.00 -1.51 0.00 0.00 177.10 175.84 3bxn s TYR 26 N 1.50 3.15 -0.13 0.00 5.04 0.63 -0.88 117.35 126.66 3bxn s TYR 26 Ca 0.00 -0.67 -0.03 0.00 -2.44 0.00 0.00 57.07 53.94 3bxn s TYR 26 Cb -0.15 -2.31 -0.03 0.00 0.35 0.00 0.00 41.96 39.82 3bxn s TYR 26 CO -0.08 -0.48 -0.02 0.14 -1.34 0.00 0.00 175.55 173.77 3bxn s VAL 27 N 1.58 4.08 0.26 3.14 -7.23 -0.37 -1.34 120.40 120.52 3bxn s VAL 27 Ca 0.04 -0.31 -0.14 0.00 -1.81 0.00 0.00 61.98 59.76 3bxn s VAL 27 Cb -0.17 -2.76 0.00 0.00 0.56 0.00 0.00 36.38 34.02 3bxn s VAL 27 CO 0.05 0.54 0.53 -0.94 -0.31 0.00 0.00 175.10 174.96 3bxn s SER 28 N -0.17 -0.10 -1.47 4.85 1.04 -0.69 -1.12 113.70 116.05 3bxn s SER 28 Ca 0.04 -0.89 0.00 0.00 0.48 0.00 0.00 55.95 55.58 3bxn s SER 28 Cb -0.13 0.62 0.00 0.00 0.10 0.00 0.00 66.02 66.61 3bxn s SER 28 CO 0.02 -1.19 0.00 0.61 0.98 0.00 0.00 173.24 173.66 3bxn n GLY 29 N -0.40 1.42 3.85 7.32 0.00 -0.76 -0.37 105.19 116.25 3bxn n GLY 29 Ca -0.02 -0.26 -0.25 0.00 0.00 0.00 0.00 46.02 45.49 3bxn n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3bxn s PHE 30 N -2.44 3.25 -0.28 1.61 -0.12 -1.21 -4.36 117.98 114.43 3bxn s PHE 30 Ca 0.00 0.01 -0.17 0.00 -0.05 0.00 0.00 56.93 56.72 3bxn s PHE 30 Cb 0.00 -1.54 0.08 0.00 -0.63 0.00 0.00 43.02 40.93 3bxn s PHE 30 CO 0.00 0.51 0.70 -1.58 -0.05 0.00 0.00 175.22 174.81 3bxn s HIS 31 N -1.81 -1.02 0.97 3.49 2.46 -0.53 -0.79 115.29 118.06 3bxn s HIS 31 Ca 0.32 2.09 -0.16 0.00 0.47 0.00 0.00 55.06 57.78 3bxn s HIS 31 Cb -0.10 0.59 0.24 0.00 -0.13 0.00 0.00 32.58 33.17 3bxn s HIS 31 CO 0.25 -0.51 0.99 -0.35 -2.47 0.00 0.00 174.74 172.66 3bxn n PRO 32 N 4.10 -2.25 0.21 2.88 -0.04 -1.26 -0.12 135.00 138.52 3bxn n PRO 32 Ca -0.19 -1.57 0.11 0.00 -0.04 0.00 0.00 63.50 61.81 3bxn n PRO 32 Cb 0.58 -1.31 0.16 0.00 -0.04 0.00 0.00 33.50 32.89 3bxn n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3bxn h SER 33 N -2.14 0.00 -2.75 3.54 4.64 -1.99 -3.45 113.55 111.40 3bxn h SER 33 Ca -0.35 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.43 3bxn h SER 33 Cb 1.04 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.15 3bxn h SER 33 CO 0.24 0.05 0.95 -1.81 -0.87 0.00 0.00 176.83 175.39 3bxn s ASP 34 N -6.23 6.65 -0.06 4.97 1.11 -1.26 -4.98 116.67 116.88 3bxn s ASP 34 Ca 0.07 2.42 -0.23 0.00 0.18 0.00 0.00 52.55 54.99 3bxn s ASP 34 Cb 0.05 -2.57 0.05 0.00 1.07 0.00 0.00 42.92 41.53 3bxn s ASP 34 CO 0.68 -0.84 0.53 -0.51 1.18 0.00 0.00 175.17 176.20 3bxn s ILE 35 N 2.39 0.02 -0.08 0.77 2.07 -1.26 -4.64 121.20 120.47 3bxn s ILE 35 Ca 0.71 -0.17 0.05 0.00 -1.41 0.00 0.00 60.65 59.83 3bxn s ILE 35 Cb -0.39 -0.82 -0.01 0.00 0.13 0.00 0.00 42.46 41.38 3bxn s ILE 35 CO 0.31 -0.10 -0.24 -1.61 -1.91 0.00 0.00 174.94 171.39 3bxn s GLU 36 N -1.01 2.79 -0.05 3.50 0.41 -0.55 -5.02 118.70 118.77 3bxn s GLU 36 Ca -0.10 -0.89 0.01 0.00 -0.41 0.00 0.00 54.97 53.58 3bxn s GLU 36 Cb -0.03 -2.22 0.02 0.00 -1.78 0.00 0.00 34.13 30.13 3bxn s GLU 36 CO 0.06 0.28 -0.04 0.08 -0.49 0.00 0.00 175.26 175.15 3bxn s VAL 37 N 0.10 0.56 0.02 2.63 1.01 -1.26 -1.03 120.40 122.43 3bxn s VAL 37 Ca -0.11 -0.10 0.08 0.00 0.00 0.00 0.00 61.98 61.84 3bxn s VAL 37 Cb -0.16 -0.61 -0.02 0.00 0.00 0.00 0.00 36.38 35.59 3bxn s VAL 37 CO 0.06 0.25 -0.22 -1.81 0.00 0.00 0.00 175.10 173.38 3bxn s ASP 38 N 1.15 2.66 -0.14 3.32 1.01 -0.46 -4.98 116.67 119.23 3bxn s ASP 38 Ca -0.07 -0.50 -0.08 0.00 0.71 0.00 0.00 52.55 52.61 3bxn s ASP 38 Cb -0.14 -0.25 -0.04 0.00 1.01 0.00 0.00 42.92 43.50 3bxn s ASP 38 CO -0.01 0.22 0.14 -0.76 0.21 0.00 0.00 175.17 174.97 3bxn s LEU 39 N -0.97 4.35 -0.06 1.23 1.43 -1.26 -0.04 118.68 123.36 3bxn s LEU 39 Ca 0.09 0.43 0.05 0.00 -1.03 0.00 0.00 54.13 53.66 3bxn s LEU 39 Cb -0.09 -2.09 -0.02 0.00 0.03 0.00 0.00 46.19 44.03 3bxn s LEU 39 CO 0.01 0.36 -0.20 -0.76 0.23 0.00 0.00 176.35 175.99 3bxn s LEU 40 N -0.71 2.40 -0.21 1.79 1.43 0.64 -0.85 118.68 123.17 3bxn s LEU 40 Ca 0.14 -0.36 -0.01 0.00 -1.03 0.00 0.00 54.13 52.86 3bxn s LEU 40 Cb -0.12 -1.47 0.01 0.00 0.03 0.00 0.00 46.19 44.65 3bxn s LEU 40 CO 0.03 0.28 -0.12 -0.75 0.23 0.00 0.00 176.35 176.02 3bxn s LYS 41 N -0.38 3.05 -1.50 1.70 2.20 0.25 -1.95 119.74 123.11 3bxn s LYS 41 Ca 0.03 -0.82 -0.05 0.00 -0.36 0.00 0.00 55.97 54.77 3bxn s LYS 41 Cb -0.12 -2.80 0.04 0.00 -1.51 0.00 0.00 37.83 33.44 3bxn s LYS 41 CO 0.02 -0.26 0.49 0.09 -0.36 0.00 0.00 175.35 175.33 3bxn n ASN 42 N 4.68 -1.10 0.00 1.43 3.02 0.30 -1.78 115.26 121.81 3bxn n ASN 42 Ca -0.19 -1.03 0.00 0.00 -0.03 0.00 0.00 54.58 53.34 3bxn n ASN 42 Cb 0.49 -2.87 0.00 0.00 -0.61 0.00 0.00 39.78 36.79 3bxn n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3bxn n GLY 43 N -1.87 2.94 3.88 7.41 0.00 -1.26 -5.01 105.19 111.28 3bxn n GLY 43 Ca -0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.47 3bxn n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3bxn s GLU 44 N -0.02 3.41 0.15 1.61 8.01 -0.73 -5.00 118.70 126.13 3bxn s GLU 44 Ca 0.00 -0.25 -0.31 0.00 0.01 0.00 0.00 54.97 54.41 3bxn s GLU 44 Cb 0.00 -3.12 -0.11 0.00 -4.31 0.00 0.00 34.13 26.60 3bxn s GLU 44 CO 0.00 0.72 1.78 0.50 0.01 0.00 0.00 175.26 178.27 3bxn s ARG 45 N -1.53 4.14 -0.02 1.61 3.52 -1.26 -0.58 118.95 124.83 3bxn s ARG 45 Ca 0.22 2.58 -0.30 0.00 -0.13 0.00 0.00 55.73 58.10 3bxn s ARG 45 Cb -0.12 -3.40 -0.03 0.00 -1.56 0.00 0.00 34.95 29.84 3bxn s ARG 45 CO 0.12 -0.80 0.99 0.42 -0.81 0.00 0.00 175.30 175.22 3bxn s ILE 46 N 2.15 4.82 0.06 4.11 1.01 -0.03 -4.87 121.20 128.45 3bxn s ILE 46 Ca 0.78 2.03 -0.16 0.00 0.00 0.00 0.00 60.65 63.31 3bxn s ILE 46 Cb -0.47 -4.30 -0.22 0.00 0.01 0.00 0.00 42.46 37.48 3bxn s ILE 46 CO 0.35 0.13 1.19 -0.08 0.00 0.00 0.00 174.94 176.52 3bxn h GLU 47 N 6.86 0.63 -3.98 2.79 4.81 -1.94 -3.40 114.58 120.35 3bxn h GLU 47 Ca -0.39 -0.64 -0.77 0.00 -0.13 0.00 0.00 59.36 57.42 3bxn h GLU 47 Cb 1.21 0.17 -0.25 0.00 0.63 0.00 0.00 28.75 30.51 3bxn h GLU 47 CO 0.77 1.24 0.01 0.21 -0.73 0.00 0.00 179.01 180.51 3bxn s LYS 48 N -3.38 3.37 -0.05 1.92 2.47 -1.26 -4.97 119.74 117.84 3bxn s LYS 48 Ca -0.11 -2.15 0.02 0.00 -1.56 0.00 0.00 55.97 52.17 3bxn s LYS 48 Cb 0.06 -4.39 0.02 0.00 -1.46 0.00 0.00 37.83 32.05 3bxn s LYS 48 CO 0.89 -1.33 -0.09 0.08 0.16 0.00 0.00 175.35 175.06 3bxn s VAL 49 N 0.81 0.89 0.35 4.02 1.01 -1.26 -4.69 120.40 121.54 3bxn s VAL 49 Ca 0.13 -0.34 0.08 0.00 0.00 0.00 0.00 61.98 61.84 3bxn s VAL 49 Cb -0.17 -0.84 -0.04 0.00 0.00 0.00 0.00 36.38 35.32 3bxn s VAL 49 CO -0.04 0.30 0.16 -1.61 0.00 0.00 0.00 175.10 173.91 3bxn s GLU 50 N 0.70 2.37 0.08 2.72 2.02 -0.72 -4.94 118.70 120.93 3bxn s GLU 50 Ca -0.13 -1.58 -0.06 0.00 0.02 0.00 0.00 54.97 53.22 3bxn s GLU 50 Cb -0.15 -2.17 -0.02 0.00 0.10 0.00 0.00 34.13 31.90 3bxn s GLU 50 CO 0.02 0.07 0.12 -3.38 0.02 0.00 0.00 175.26 172.11 3bxn s HIS 51 N -2.45 0.31 0.91 1.61 -3.43 -1.26 -1.02 115.29 109.96 3bxn s HIS 51 Ca 0.39 -0.77 -0.12 0.00 -0.80 0.00 0.00 55.06 53.76 3bxn s HIS 51 Cb -0.02 -0.18 0.14 0.00 -1.43 0.00 0.00 32.58 31.09 3bxn s HIS 51 CO 0.23 -0.50 1.10 -1.54 -2.00 0.00 0.00 174.74 172.03 3bxn s SER 52 N -2.89 3.40 0.24 7.38 1.04 -0.25 -5.00 113.70 117.62 3bxn s SER 52 Ca 0.07 1.36 -0.30 0.00 0.48 0.00 0.00 55.95 57.57 3bxn s SER 52 Cb 0.06 -2.04 -0.09 0.00 0.10 0.00 0.00 66.02 64.05 3bxn s SER 52 CO -0.10 -2.67 1.00 -1.81 0.98 0.00 0.00 173.24 170.64 3bxn s ASP 53 N -3.52 7.51 0.03 7.02 1.01 -1.26 -4.80 116.67 122.65 3bxn s ASP 53 Ca 0.64 2.04 -0.34 0.00 0.71 0.00 0.00 52.55 55.60 3bxn s ASP 53 Cb -0.17 -2.61 -0.12 0.00 1.01 0.00 0.00 42.92 41.02 3bxn s ASP 53 CO 0.57 0.03 1.76 -0.11 0.21 0.00 0.00 175.17 177.63 3bxn n LEU 54 N 1.56 3.38 -4.19 1.23 7.94 -1.26 -4.94 117.00 120.73 3bxn n LEU 54 Ca -0.01 1.02 -0.17 0.00 -1.11 0.00 0.00 56.01 55.73 3bxn n LEU 54 Cb 0.46 -1.41 -0.06 0.00 0.53 0.00 0.00 43.42 42.94 3bxn n LEU 54 CO 0.51 -0.12 0.02 -0.55 -1.11 0.00 0.00 177.39 176.14 3bxn s SER 55 N 2.72 1.33 0.10 1.96 0.15 -1.24 -5.06 113.70 113.65 3bxn s SER 55 Ca 0.86 -1.64 -0.12 0.00 0.70 0.00 0.00 55.95 55.75 3bxn s SER 55 Cb -0.66 0.62 0.01 0.00 -1.71 0.00 0.00 66.02 64.28 3bxn s SER 55 CO 0.45 -1.19 0.28 0.72 1.20 0.00 0.00 173.24 174.70 3bxn s PHE 56 N -3.21 -0.01 0.78 3.44 -0.71 -1.26 -2.04 117.98 114.97 3bxn s PHE 56 Ca 0.36 -0.35 -0.06 0.00 -1.04 0.00 0.00 56.93 55.83 3bxn s PHE 56 Cb 0.01 0.08 0.14 0.00 -1.21 0.00 0.00 43.02 42.04 3bxn s PHE 56 CO 0.24 -0.61 1.09 -1.12 -1.34 0.00 0.00 175.22 173.48 3bxn s SER 57 N -2.79 4.07 0.50 1.98 0.01 0.34 -4.92 113.70 112.89 3bxn s SER 57 Ca 0.03 -0.06 0.21 0.00 1.31 0.00 0.00 55.95 57.45 3bxn s SER 57 Cb 0.03 -0.27 1.28 0.00 0.21 0.00 0.00 66.02 67.27 3bxn s SER 57 CO -0.11 -2.06 2.00 0.11 0.41 0.00 0.00 173.24 173.59 3bxn h LYS 58 N -0.85 0.12 -0.36 12.44 1.57 -2.03 -0.29 116.57 127.17 3bxn h LYS 58 Ca -0.40 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.37 3bxn h LYS 58 Cb 1.26 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 33.55 3bxn h LYS 58 CO 0.43 0.08 0.00 -0.40 -0.57 0.00 0.00 179.45 178.98 3bxn n ASP 59 N -4.42 1.60 0.00 0.86 5.68 -1.26 -4.89 116.55 114.11 3bxn n ASP 59 Ca 0.09 -2.05 0.00 0.00 -0.50 0.00 0.00 54.79 52.32 3bxn n ASP 59 Cb 0.50 -0.24 0.00 0.00 -1.14 0.00 0.00 41.12 40.24 3bxn n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3bxn n TRP 60 N 0.25 0.00 -2.50 2.11 7.02 -0.12 -5.02 117.44 119.18 3bxn n TRP 60 Ca 0.09 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.23 3bxn n TRP 60 Cb 0.28 -0.18 -0.03 0.00 -2.42 0.00 0.00 31.31 28.96 3bxn n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3bxn s SER 61 N -3.21 6.30 0.40 -0.99 1.04 -1.26 -4.66 113.70 111.32 3bxn s SER 61 Ca 0.00 1.91 -0.03 0.00 0.48 0.00 0.00 55.95 58.31 3bxn s SER 61 Cb 0.00 -2.56 -0.04 0.00 0.10 0.00 0.00 66.02 63.53 3bxn s SER 61 CO 0.00 -0.81 0.66 -0.36 0.98 0.00 0.00 173.24 173.71 3bxn s PHE 62 N -2.03 3.52 0.00 5.02 0.08 0.03 -0.51 117.98 124.10 3bxn s PHE 62 Ca 0.67 0.61 -0.11 0.00 0.12 0.00 0.00 56.93 58.22 3bxn s PHE 62 Cb -0.16 -2.11 0.01 0.00 -0.57 0.00 0.00 43.02 40.19 3bxn s PHE 62 CO 0.21 -0.05 0.22 1.52 -0.10 0.00 0.00 175.22 177.02 3bxn s TYR 63 N -2.47 -0.05 -0.13 0.36 -0.85 -0.87 -1.82 117.35 111.52 3bxn s TYR 63 Ca 0.44 0.00 -0.11 0.00 -0.52 0.00 0.00 57.07 56.88 3bxn s TYR 63 Cb -0.10 0.01 0.04 0.00 0.38 0.00 0.00 41.96 42.29 3bxn s TYR 63 CO 0.39 -0.35 0.35 -0.51 -1.52 0.00 0.00 175.55 173.91 3bxn s LEU 64 N -1.47 0.57 -0.22 -3.49 1.43 -0.28 -3.71 118.68 111.51 3bxn s LEU 64 Ca -0.13 0.71 -0.07 0.00 -1.03 0.00 0.00 54.13 53.61 3bxn s LEU 64 Cb -0.06 1.18 -0.03 0.00 0.03 0.00 0.00 46.19 47.31 3bxn s LEU 64 CO 0.02 -0.13 0.07 -0.22 0.23 0.00 0.00 176.35 176.32 3bxn s LEU 65 N 0.38 3.58 -0.10 1.79 2.96 -1.26 -1.23 118.68 124.80 3bxn s LEU 65 Ca -0.02 -0.10 -0.03 0.00 -0.22 0.00 0.00 54.13 53.77 3bxn s LEU 65 Cb -0.04 -1.94 -0.03 0.00 0.50 0.00 0.00 46.19 44.68 3bxn s LEU 65 CO -0.01 0.04 0.01 -0.31 -1.32 0.00 0.00 176.35 174.76 3bxn s TYR 66 N 1.16 3.18 0.06 5.38 1.51 -0.06 -1.09 117.35 127.49 3bxn s TYR 66 Ca 0.04 0.16 -0.19 0.00 -1.01 0.00 0.00 57.07 56.08 3bxn s TYR 66 Cb -0.14 -1.83 0.04 0.00 -0.11 0.00 0.00 41.96 39.91 3bxn s TYR 66 CO 0.03 0.42 0.43 1.52 -1.11 0.00 0.00 175.55 176.84 3bxn s TYR 67 N -0.69 -0.29 -0.10 2.71 1.13 -0.19 -0.40 117.35 119.53 3bxn s TYR 67 Ca 0.11 0.20 -0.23 0.00 -1.41 0.00 0.00 57.07 55.74 3bxn s TYR 67 Cb -0.12 0.26 0.05 0.00 -1.10 0.00 0.00 41.96 41.05 3bxn s TYR 67 CO 0.02 -0.62 0.56 -0.08 -2.51 0.00 0.00 175.55 172.92 3bxn s THR 68 N -2.77 0.01 0.40 -3.49 -1.32 -0.73 -1.75 115.64 106.00 3bxn s THR 68 Ca -0.03 -0.12 -0.26 0.00 -1.21 0.00 0.00 61.69 60.07 3bxn s THR 68 Cb -0.00 -0.84 -0.09 0.00 -1.51 0.00 0.00 72.50 70.06 3bxn s THR 68 CO -0.04 -0.06 1.25 -1.61 -2.21 0.00 0.00 174.62 171.95 3bxn s GLU 69 N -0.73 3.99 0.14 7.08 2.02 -1.26 -0.22 118.70 129.72 3bxn s GLU 69 Ca -0.08 2.04 -0.18 0.00 0.02 0.00 0.00 54.97 56.78 3bxn s GLU 69 Cb -0.03 -2.73 0.04 0.00 0.10 0.00 0.00 34.13 31.52 3bxn s GLU 69 CO 0.06 -0.44 0.46 -0.59 0.02 0.00 0.00 175.26 174.76 3bxn s PHE 70 N -1.31 -0.28 -0.30 1.61 -0.71 -0.69 -4.82 117.98 111.49 3bxn s PHE 70 Ca 0.57 -0.02 0.03 0.00 -1.04 0.00 0.00 56.93 56.47 3bxn s PHE 70 Cb -0.35 0.34 0.08 0.00 -1.21 0.00 0.00 43.02 41.88 3bxn s PHE 70 CO 0.45 -0.75 -0.00 0.99 -1.34 0.00 0.00 175.22 174.57 3bxn s THR 71 N -3.80 1.98 0.58 -4.49 2.01 -1.26 0.15 115.64 110.81 3bxn s THR 71 Ca 0.03 -1.89 -0.18 0.00 0.31 0.00 0.00 61.69 59.96 3bxn s THR 71 Cb 0.01 -2.33 -0.04 0.00 0.01 0.00 0.00 72.50 70.15 3bxn s THR 71 CO -0.12 -0.38 1.12 -2.16 -0.69 0.00 0.00 174.62 172.39 3bxn s PRO 72 N 1.11 3.21 0.40 4.92 0.04 -1.26 -4.78 135.00 138.64 3bxn s PRO 72 Ca 0.03 1.52 0.05 0.00 0.04 0.00 0.00 61.00 62.64 3bxn s PRO 72 Cb -0.19 -1.99 -0.02 0.00 0.04 0.00 0.00 34.50 32.33 3bxn s PRO 72 CO -0.09 -0.95 0.17 0.95 0.04 0.00 0.00 177.00 177.12 3bxn s THR 73 N -1.97 0.44 0.23 1.26 -4.23 -1.26 -0.87 115.64 109.23 3bxn s THR 73 Ca 0.70 -2.00 -0.08 0.00 -1.18 0.00 0.00 61.69 59.14 3bxn s THR 73 Cb -0.22 -2.33 0.20 0.00 1.34 0.00 0.00 72.50 71.48 3bxn s THR 73 CO 0.31 0.00 1.87 -0.08 -0.54 0.00 0.00 174.62 176.18 3bxn h GLU 74 N 1.81 1.19 0.00 3.99 4.81 -1.97 -3.36 114.58 121.05 3bxn h GLU 74 Ca -0.33 -0.11 -0.08 0.00 -0.13 0.00 0.00 59.36 58.71 3bxn h GLU 74 Cb 1.27 -0.25 -0.02 0.00 0.63 0.00 0.00 28.75 30.39 3bxn h GLU 74 CO 0.51 0.84 -1.61 1.63 -0.73 0.00 0.00 179.01 179.66 3bxn n LYS 75 N -4.40 1.14 -1.77 1.92 5.02 -1.26 -4.96 118.16 113.85 3bxn n LYS 75 Ca 0.09 -0.06 -0.42 0.00 -2.02 0.00 0.00 58.31 55.90 3bxn n LYS 75 Cb 0.06 -1.27 -0.03 0.00 -0.02 0.00 0.00 35.03 33.77 3bxn n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3bxn s ASP 76 N -3.73 6.42 -0.15 4.39 1.01 -1.26 -4.99 116.67 118.36 3bxn s ASP 76 Ca -0.05 2.83 -0.06 0.00 0.71 0.00 0.00 52.55 55.98 3bxn s ASP 76 Cb 0.06 -2.60 -0.04 0.00 1.01 0.00 0.00 42.92 41.35 3bxn s ASP 76 CO 0.46 -0.94 0.05 -1.61 0.21 0.00 0.00 175.17 173.34 3bxn s GLU 77 N 1.10 3.63 0.15 8.23 2.02 -1.26 -4.71 118.70 127.86 3bxn s GLU 77 Ca 0.73 -0.33 0.10 0.00 0.02 0.00 0.00 54.97 55.49 3bxn s GLU 77 Cb -0.49 -3.09 -0.04 0.00 0.10 0.00 0.00 34.13 30.61 3bxn s GLU 77 CO 0.32 0.46 -0.23 0.71 0.02 0.00 0.00 175.26 176.55 3bxn s TYR 78 N -0.17 2.07 0.21 1.61 2.02 -1.26 -0.54 117.35 121.29 3bxn s TYR 78 Ca 0.07 -0.40 -0.22 0.00 -0.37 0.00 0.00 57.07 56.15 3bxn s TYR 78 Cb -0.12 -1.08 0.05 0.00 -0.40 0.00 0.00 41.96 40.40 3bxn s TYR 78 CO 0.01 0.34 0.65 0.00 -1.57 0.00 0.00 175.55 174.98 3bxn s ALA 79 N -1.43 -1.41 -0.09 3.71 0.00 -0.82 0.09 121.76 121.81 3bxn s ALA 79 Ca 0.14 0.13 0.03 0.00 0.00 0.00 0.00 51.96 52.26 3bxn s ALA 79 Cb -0.09 0.87 0.01 0.00 0.00 0.00 0.00 23.12 23.91 3bxn s ALA 79 CO 0.07 -0.88 -0.19 0.00 0.00 0.00 0.00 175.76 174.75 3bxn s ARG 81 N 0.51 3.29 -0.08 0.00 3.52 0.94 -1.06 118.95 126.06 3bxn s ARG 81 Ca -0.16 -0.68 0.04 0.00 -0.13 0.00 0.00 55.73 54.80 3bxn s ARG 81 Cb -0.17 -2.83 -0.01 0.00 -1.56 0.00 0.00 34.95 30.38 3bxn s ARG 81 CO 0.06 -0.12 -0.23 0.08 -0.81 0.00 0.00 175.30 174.29 3bxn s VAL 82 N 1.21 2.23 0.09 7.11 1.01 0.12 -1.35 120.40 130.82 3bxn s VAL 82 Ca 0.02 -0.98 0.10 0.00 0.00 0.00 0.00 61.98 61.12 3bxn s VAL 82 Cb -0.14 -1.84 -0.03 0.00 0.00 0.00 0.00 36.38 34.36 3bxn s VAL 82 CO -0.04 0.56 -0.25 0.21 0.00 0.00 0.00 175.10 175.58 3bxn s ASN 83 N 0.04 3.07 0.02 3.32 3.04 -0.20 -0.07 114.94 124.17 3bxn s ASN 83 Ca -0.09 -0.67 -0.28 0.00 0.04 0.00 0.00 52.86 51.86 3bxn s ASN 83 Cb -0.15 -0.23 0.07 0.00 -1.54 0.00 0.00 41.25 39.40 3bxn s ASN 83 CO 0.06 0.18 0.66 -2.28 -3.04 0.00 0.00 177.10 172.68 3bxn s HIS 84 N -0.97 -0.61 0.55 0.43 5.65 -1.26 -1.48 115.29 117.60 3bxn s HIS 84 Ca 0.12 0.82 0.31 0.00 0.25 0.00 0.00 55.06 56.55 3bxn s HIS 84 Cb -0.10 0.47 1.47 0.00 -1.18 0.00 0.00 32.58 33.24 3bxn s HIS 84 CO 0.04 -0.69 1.88 -0.24 -0.65 0.00 0.00 174.74 175.08 3bxn h VAL 85 N 2.61 0.51 0.00 0.89 3.04 -1.95 -0.69 116.25 120.66 3bxn h VAL 85 Ca -0.29 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.40 3bxn h VAL 85 Cb 1.20 0.55 0.00 0.00 -2.01 0.00 0.00 31.29 31.04 3bxn h VAL 85 CO 0.38 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.29 3bxn n THR 86 N -4.15 0.45 -4.47 3.17 -2.24 -1.26 -4.78 114.28 101.00 3bxn n THR 86 Ca 0.17 0.11 -0.34 0.00 -2.27 0.00 0.00 64.05 61.72 3bxn n THR 86 Cb 0.92 -0.73 -0.12 0.00 -2.10 0.00 0.00 70.33 68.31 3bxn n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3bxn s LEU 87 N -3.00 3.25 0.26 3.22 1.43 -0.27 -5.01 118.68 118.57 3bxn s LEU 87 Ca 0.11 -0.07 0.12 0.00 -1.03 0.00 0.00 54.13 53.26 3bxn s LEU 87 Cb 0.15 -1.76 0.24 0.00 0.03 0.00 0.00 46.19 44.85 3bxn s LEU 87 CO 0.41 0.25 1.53 0.77 0.23 0.00 0.00 176.35 179.54 3bxn h SER 88 N 6.10 0.00 -5.19 2.29 4.64 -1.86 -3.44 113.55 116.09 3bxn h SER 88 Ca -0.38 0.00 -0.10 0.00 -0.47 0.00 0.00 61.79 60.83 3bxn h SER 88 Cb 1.19 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.13 3bxn h SER 88 CO 0.59 0.65 -0.53 0.00 -0.87 0.00 0.00 176.83 176.67 3bxn s GLN 89 N -3.28 0.71 0.42 4.77 -2.07 -1.26 -5.14 119.66 113.82 3bxn s GLN 89 Ca 0.00 -1.07 -0.26 0.00 -1.82 0.00 0.00 55.36 52.22 3bxn s GLN 89 Cb 0.11 0.27 -0.10 0.00 -1.09 0.00 0.00 33.01 32.20 3bxn s GLN 89 CO 0.76 -0.18 1.30 -2.30 -1.32 0.00 0.00 175.29 173.54 3bxn n PRO 90 N 0.08 1.99 -3.62 9.60 -0.02 -1.26 -4.94 135.00 136.83 3bxn n PRO 90 Ca -0.15 0.71 -0.36 0.00 -2.02 0.00 0.00 63.50 61.68 3bxn n PRO 90 Cb 0.61 -2.42 -0.07 0.00 -0.02 0.00 0.00 33.50 31.60 3bxn n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3bxn s LYS 91 N -2.23 4.18 -0.17 -0.52 2.20 0.90 -4.88 119.74 119.22 3bxn s LYS 91 Ca 0.61 -0.01 -0.03 0.00 -0.36 0.00 0.00 55.97 56.18 3bxn s LYS 91 Cb -0.50 -3.41 -0.02 0.00 -1.51 0.00 0.00 37.83 32.40 3bxn s LYS 91 CO 0.58 0.30 -0.07 0.42 -0.36 0.00 0.00 175.35 176.22 3bxn s ILE 92 N 0.31 3.40 -0.16 5.43 1.01 -1.26 0.11 121.20 130.05 3bxn s ILE 92 Ca 0.14 -0.51 0.02 0.00 0.00 0.00 0.00 60.65 60.29 3bxn s ILE 92 Cb -0.12 -2.50 0.01 0.00 0.01 0.00 0.00 42.46 39.86 3bxn s ILE 92 CO 0.02 0.47 -0.21 -0.69 0.00 0.00 0.00 174.94 174.54 3bxn s VAL 93 N 0.81 2.11 0.21 2.92 1.01 -0.23 -4.98 120.40 122.26 3bxn s VAL 93 Ca -0.02 -0.95 -0.19 0.00 0.00 0.00 0.00 61.98 60.82 3bxn s VAL 93 Cb -0.15 -1.86 -0.08 0.00 0.00 0.00 0.00 36.38 34.29 3bxn s VAL 93 CO 0.01 0.54 0.70 -0.54 0.00 0.00 0.00 175.10 175.82 3bxn s LYS 94 N 1.00 4.21 0.02 2.72 1.02 -1.26 -0.68 119.74 126.77 3bxn s LYS 94 Ca -0.02 0.81 -0.30 0.00 0.02 0.00 0.00 55.97 56.48 3bxn s LYS 94 Cb -0.15 -2.88 -0.05 0.00 -0.52 0.00 0.00 37.83 34.23 3bxn s LYS 94 CO -0.06 0.40 1.33 -0.46 -0.92 0.00 0.00 175.35 175.65 3bxn s TRP 95 N -1.52 3.05 -0.22 3.18 -0.00 0.11 -4.88 118.94 118.67 3bxn s TRP 95 Ca 0.42 0.98 0.02 0.00 -0.00 0.00 0.00 56.10 57.52 3bxn s TRP 95 Cb -0.16 -3.59 0.04 0.00 -0.00 0.00 0.00 33.47 29.76 3bxn s TRP 95 CO 0.21 -2.06 -0.14 0.34 -0.00 0.00 0.00 176.95 175.30 3bxn s ASP 96 N 1.58 3.70 0.18 5.86 -1.08 -1.26 -4.73 116.67 120.92 3bxn s ASP 96 Ca 0.62 -1.00 0.12 0.00 -0.52 0.00 0.00 52.55 51.77 3bxn s ASP 96 Cb -0.31 -1.44 0.66 0.00 -1.46 0.00 0.00 42.92 40.37 3bxn s ASP 96 CO 0.27 -0.11 1.37 -2.11 0.52 0.00 0.00 175.17 175.11 3bxn n ARG 97 N 4.56 0.08 -0.41 4.34 1.85 -1.26 -1.36 116.66 124.45 3bxn n ARG 97 Ca -0.17 0.58 0.10 0.00 -1.00 0.00 0.00 57.85 57.36 3bxn n ARG 97 Cb 0.46 -1.76 0.31 0.00 -1.05 0.00 0.00 32.46 30.42 3bxn n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3bxn n ASP 98 N -1.92 3.89 0.00 2.89 8.00 -1.26 -4.80 116.55 123.34 3bxn n ASP 98 Ca -0.01 -2.12 0.00 0.00 0.71 0.00 0.00 54.79 53.37 3bxn n ASP 98 Cb 0.02 -0.49 0.00 0.00 -0.02 0.00 0.00 41.12 40.63 3bxn n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04