#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2bnr s ILE 1 N 0.00 4.85 -0.07 3.17 -1.09 -1.26 -5.03 121.20 121.78 2bnr s ILE 1 Ca 0.00 1.54 -0.03 0.00 -2.23 0.00 0.00 60.65 59.93 2bnr s ILE 1 Cb 0.00 -4.10 0.04 0.00 -1.58 0.00 0.00 42.46 36.81 2bnr s ILE 1 CO 0.00 -0.05 0.10 0.00 -1.23 0.00 0.00 174.94 173.75 2bnr s GLN 2 N 2.74 -0.03 -0.14 2.79 -2.07 -1.26 -4.53 119.66 117.16 2bnr s GLN 2 Ca 0.34 0.40 -0.04 0.00 -1.82 0.00 0.00 55.36 54.25 2bnr s GLN 2 Cb -0.15 -0.55 -0.03 0.00 -1.09 0.00 0.00 33.01 31.19 2bnr s GLN 2 CO 0.08 -0.35 -0.01 1.03 -1.32 0.00 0.00 175.29 174.72 2bnr s ARG 3 N 2.21 3.52 0.34 9.60 0.52 0.59 -4.92 118.95 130.80 2bnr s ARG 3 Ca 0.04 -0.45 -0.27 0.00 -0.52 0.00 0.00 55.73 54.53 2bnr s ARG 3 Cb -0.12 -2.93 -0.09 0.00 0.52 0.00 0.00 34.95 32.32 2bnr s ARG 3 CO -0.04 0.39 1.07 -0.08 0.02 0.00 0.00 175.30 176.66 2bnr s THR 4 N -0.02 3.61 0.47 0.02 -1.32 -1.26 -1.72 115.64 115.41 2bnr s THR 4 Ca 0.03 1.42 -0.22 0.00 -1.21 0.00 0.00 61.69 61.71 2bnr s THR 4 Cb -0.13 -3.83 -0.08 0.00 -1.51 0.00 0.00 72.50 66.96 2bnr s THR 4 CO 0.02 0.19 1.11 -2.16 -2.21 0.00 0.00 174.62 171.58 2bnr s PRO 5 N -1.95 3.77 0.13 7.08 0.04 -1.26 -4.38 135.00 138.43 2bnr s PRO 5 Ca 0.51 1.63 -0.08 0.00 0.04 0.00 0.00 61.00 63.09 2bnr s PRO 5 Cb -0.27 -2.31 -0.06 0.00 0.04 0.00 0.00 34.50 31.90 2bnr s PRO 5 CO 0.34 -0.50 0.43 0.15 0.04 0.00 0.00 177.00 177.46 2bnr s LYS 6 N -2.84 3.73 -0.03 4.56 1.02 0.12 -4.91 119.74 121.39 2bnr s LYS 6 Ca 0.65 0.12 0.02 0.00 0.02 0.00 0.00 55.97 56.78 2bnr s LYS 6 Cb -0.24 -2.88 0.01 0.00 -0.52 0.00 0.00 37.83 34.20 2bnr s LYS 6 CO 0.29 0.48 -0.08 0.42 -0.92 0.00 0.00 175.35 175.54 2bnr s ILE 7 N -1.57 0.72 -0.07 2.17 1.09 -1.26 -1.87 121.20 120.41 2bnr s ILE 7 Ca 0.39 -0.30 -0.01 0.00 -1.10 0.00 0.00 60.65 59.63 2bnr s ILE 7 Cb -0.13 -0.67 0.03 0.00 -1.06 0.00 0.00 42.46 40.63 2bnr s ILE 7 CO 0.21 0.24 -0.01 -1.10 -0.10 0.00 0.00 174.94 174.18 2bnr s GLN 8 N 0.42 0.68 -0.18 2.79 -0.21 -0.36 -5.00 119.66 117.80 2bnr s GLN 8 Ca -0.06 0.07 -0.04 0.00 0.02 0.00 0.00 55.36 55.35 2bnr s GLN 8 Cb -0.11 -1.00 -0.02 0.00 1.00 0.00 0.00 33.01 32.89 2bnr s GLN 8 CO 0.01 -0.28 -0.02 0.54 -2.12 0.00 0.00 175.29 173.41 2bnr s VAL 9 N 1.88 3.83 0.33 1.09 0.11 -1.26 -0.46 120.40 125.92 2bnr s VAL 9 Ca 0.04 -0.36 -0.18 0.00 -2.93 0.00 0.00 61.98 58.54 2bnr s VAL 9 Cb -0.12 -2.71 0.05 0.00 -1.53 0.00 0.00 36.38 32.07 2bnr s VAL 9 CO -0.05 0.46 0.81 -0.72 -3.33 0.00 0.00 175.10 172.27 2bnr s TYR 10 N 0.77 0.04 -0.00 1.54 1.13 -0.08 -4.59 117.35 116.16 2bnr s TYR 10 Ca -0.01 -0.62 0.01 0.00 -1.41 0.00 0.00 57.07 55.04 2bnr s TYR 10 Cb -0.14 0.79 -0.04 0.00 -1.10 0.00 0.00 41.96 41.47 2bnr s TYR 10 CO 0.02 -1.40 0.02 -1.54 -2.51 0.00 0.00 175.55 170.13 2bnr s SER 11 N -3.07 5.23 0.16 -0.18 1.04 -1.26 0.14 113.70 115.76 2bnr s SER 11 Ca 0.15 0.02 -0.16 0.00 0.48 0.00 0.00 55.95 56.44 2bnr s SER 11 Cb -0.05 -1.39 0.05 0.00 0.10 0.00 0.00 66.02 64.73 2bnr s SER 11 CO 0.09 0.28 1.77 -0.09 0.98 0.00 0.00 173.24 176.28 2bnr h ARG 12 N 4.30 0.35 -5.97 4.02 2.43 -1.33 -3.44 114.38 114.74 2bnr h ARG 12 Ca -0.49 -0.02 -0.58 0.00 -0.81 0.00 0.00 59.98 58.08 2bnr h ARG 12 Cb 1.18 -0.08 -0.10 0.00 -0.42 0.00 0.00 29.97 30.55 2bnr h ARG 12 CO 0.58 0.23 -0.58 -1.01 -1.51 0.00 0.00 179.97 177.69 2bnr s HIS 13 N -6.16 2.58 0.22 2.20 3.76 -1.26 -5.04 115.29 111.59 2bnr s HIS 13 Ca -0.13 -0.49 -0.32 0.00 -0.15 0.00 0.00 55.06 53.97 2bnr s HIS 13 Cb 0.12 -1.64 -0.14 0.00 1.11 0.00 0.00 32.58 32.02 2bnr s HIS 13 CO 0.72 0.39 1.38 -2.30 -0.85 0.00 0.00 174.74 174.08 2bnr n PRO 14 N -1.04 1.88 -1.98 8.40 -0.02 -1.26 -4.87 135.00 136.10 2bnr n PRO 14 Ca -0.03 0.67 -0.42 0.00 -2.02 0.00 0.00 63.50 61.70 2bnr n PRO 14 Cb 0.63 -2.31 -0.03 0.00 -0.02 0.00 0.00 33.50 31.77 2bnr n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2bnr s ALA 15 N 0.04 3.71 -0.27 3.55 0.00 -1.26 -5.00 121.76 122.54 2bnr s ALA 15 Ca 0.71 1.33 -0.01 0.00 0.00 0.00 0.00 51.96 53.99 2bnr s ALA 15 Cb -0.69 -3.59 0.15 0.00 0.00 0.00 0.00 23.12 18.98 2bnr s ALA 15 CO 0.49 -0.75 0.41 -2.00 0.00 0.00 0.00 175.76 173.91 2bnr s GLU 16 N 0.66 0.40 0.23 0.00 2.12 -1.26 -5.12 118.70 115.73 2bnr s GLU 16 Ca 0.66 0.43 -0.28 0.00 0.36 0.00 0.00 54.97 56.15 2bnr s GLU 16 Cb -0.42 -0.31 -0.16 0.00 0.26 0.00 0.00 34.13 33.49 2bnr s GLU 16 CO 0.35 -0.79 0.58 0.09 -0.54 0.00 0.00 175.26 174.95 2bnr n ASN 17 N 5.37 -0.91 0.00 -1.70 3.02 -1.26 -0.36 115.26 119.42 2bnr n ASN 17 Ca -0.02 1.12 0.00 0.00 -0.03 0.00 0.00 54.58 55.65 2bnr n ASN 17 Cb 0.50 -1.00 0.00 0.00 -0.61 0.00 0.00 39.78 38.66 2bnr n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2bnr n GLY 18 N 1.89 2.29 3.64 7.41 0.00 -0.56 -4.96 105.19 114.90 2bnr n GLY 18 Ca 0.16 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.79 2bnr n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2bnr s LYS 19 N 0.00 4.12 0.48 1.61 2.47 0.52 -4.98 119.74 123.97 2bnr s LYS 19 Ca 0.00 0.25 -0.23 0.00 -1.56 0.00 0.00 55.97 54.42 2bnr s LYS 19 Cb 0.00 -3.59 -0.08 0.00 -1.46 0.00 0.00 37.83 32.70 2bnr s LYS 19 CO 0.00 -0.18 1.27 0.45 0.16 0.00 0.00 175.35 177.05 2bnr n SER 20 N 4.96 2.43 -0.09 1.43 2.88 -1.26 -4.21 113.62 119.76 2bnr n SER 20 Ca -0.06 1.03 0.00 0.00 -1.33 0.00 0.00 58.87 58.51 2bnr n SER 20 Cb 0.51 -1.52 0.00 0.00 -0.75 0.00 0.00 64.21 62.45 2bnr n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 2bnr n ASN 21 N -0.30 0.00 -3.82 -3.46 2.85 0.17 -4.98 115.26 105.72 2bnr n ASN 21 Ca 0.08 -0.09 -0.18 0.00 -0.11 0.00 0.00 54.58 54.29 2bnr n ASN 21 Cb 0.42 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.28 2bnr n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2bnr s PHE 22 N -3.03 0.43 -0.27 1.20 0.40 -1.26 -1.08 117.98 114.37 2bnr s PHE 22 Ca 0.00 -0.05 -0.16 0.00 -0.60 0.00 0.00 56.93 56.12 2bnr s PHE 22 Cb 0.00 -0.51 -0.03 0.00 0.51 0.00 0.00 43.02 42.99 2bnr s PHE 22 CO 0.00 -0.17 0.43 -1.17 0.70 0.00 0.00 175.22 175.01 2bnr s LEU 23 N 1.16 4.06 0.07 -0.37 2.96 0.19 -0.76 118.68 125.99 2bnr s LEU 23 Ca -0.08 0.36 0.05 0.00 -0.22 0.00 0.00 54.13 54.24 2bnr s LEU 23 Cb -0.13 -2.51 -0.04 0.00 0.50 0.00 0.00 46.19 44.00 2bnr s LEU 23 CO -0.02 -0.23 -0.04 0.20 -1.32 0.00 0.00 176.35 174.94 2bnr s ASN 24 N 1.61 4.78 -0.23 3.68 0.01 0.37 -2.23 114.94 122.93 2bnr s ASN 24 Ca 0.17 -0.22 -0.03 0.00 -0.71 0.00 0.00 52.86 52.06 2bnr s ASN 24 Cb -0.16 -1.08 0.08 0.00 0.41 0.00 0.00 41.25 40.50 2bnr s ASN 24 CO 0.10 0.20 0.08 0.00 -1.51 0.00 0.00 177.10 175.97 2bnr s TYR 26 N 1.96 3.20 -0.13 0.00 5.04 0.39 -1.16 117.35 126.65 2bnr s TYR 26 Ca 0.04 -0.05 -0.01 0.00 -2.44 0.00 0.00 57.07 54.61 2bnr s TYR 26 Cb -0.17 -2.37 -0.02 0.00 0.35 0.00 0.00 41.96 39.76 2bnr s TYR 26 CO -0.18 -0.23 -0.12 0.14 -1.34 0.00 0.00 175.55 173.82 2bnr s VAL 27 N 1.72 3.13 0.27 3.14 -7.23 -0.54 -1.22 120.40 119.68 2bnr s VAL 27 Ca 0.07 -0.63 -0.02 0.00 -1.81 0.00 0.00 61.98 59.58 2bnr s VAL 27 Cb -0.16 -2.33 -0.02 0.00 0.56 0.00 0.00 36.38 34.43 2bnr s VAL 27 CO 0.10 0.52 0.32 -0.94 -0.31 0.00 0.00 175.10 174.78 2bnr s SER 28 N 0.38 0.57 -1.16 4.85 1.04 -0.78 -0.70 113.70 117.91 2bnr s SER 28 Ca -0.10 -1.39 0.00 0.00 0.48 0.00 0.00 55.95 54.95 2bnr s SER 28 Cb -0.16 0.53 0.00 0.00 0.10 0.00 0.00 66.02 66.49 2bnr s SER 28 CO 0.05 -1.06 0.00 0.61 0.98 0.00 0.00 173.24 173.82 2bnr n GLY 29 N -0.43 1.18 3.83 7.32 0.00 -0.72 0.15 105.19 116.52 2bnr n GLY 29 Ca 0.02 -0.32 -0.22 0.00 0.00 0.00 0.00 46.02 45.50 2bnr n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2bnr s PHE 30 N -2.29 3.00 -0.29 1.61 -0.71 -1.19 -4.38 117.98 113.74 2bnr s PHE 30 Ca 0.00 -0.20 -0.19 0.00 -1.04 0.00 0.00 56.93 55.50 2bnr s PHE 30 Cb 0.00 -1.56 0.13 0.00 -1.21 0.00 0.00 43.02 40.38 2bnr s PHE 30 CO 0.00 0.38 0.96 -1.58 -1.34 0.00 0.00 175.22 173.64 2bnr s HIS 31 N -2.22 -0.60 1.25 3.49 2.46 -0.70 -0.30 115.29 118.67 2bnr s HIS 31 Ca 0.36 1.27 -0.19 0.00 0.47 0.00 0.00 55.06 56.97 2bnr s HIS 31 Cb -0.07 0.38 0.30 0.00 -0.13 0.00 0.00 32.58 33.07 2bnr s HIS 31 CO 0.25 -0.29 1.04 -2.14 -2.47 0.00 0.00 174.74 171.13 2bnr s PRO 32 N 1.00 -1.60 0.39 2.88 0.02 -1.26 -0.30 135.00 136.13 2bnr s PRO 32 Ca -0.05 0.13 0.21 0.00 0.02 0.00 0.00 61.00 61.30 2bnr s PRO 32 Cb -0.04 -1.53 0.64 0.00 0.02 0.00 0.00 34.50 33.58 2bnr s PRO 32 CO -0.12 -4.00 1.71 0.66 -0.33 0.00 0.00 177.00 174.91 2bnr h SER 33 N -2.79 0.00 -2.37 2.53 4.64 -1.99 -3.45 113.55 110.12 2bnr h SER 33 Ca -0.47 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.31 2bnr h SER 33 Cb 1.32 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.44 2bnr h SER 33 CO 0.36 0.32 1.14 -0.67 -0.87 0.00 0.00 176.83 177.11 2bnr n ASP 34 N -3.38 3.98 -3.60 4.97 2.03 -1.26 -4.95 116.55 114.34 2bnr n ASP 34 Ca 0.01 0.96 -0.16 0.00 0.52 0.00 0.00 54.79 56.11 2bnr n ASP 34 Cb 0.52 -1.51 -0.07 0.00 -0.72 0.00 0.00 41.12 39.35 2bnr n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.92 0.00 0.00 177.20 174.77 2bnr s ILE 35 N 3.46 0.02 -0.16 5.18 2.07 -1.26 -4.68 121.20 125.83 2bnr s ILE 35 Ca 0.86 -0.15 0.02 0.00 -1.41 0.00 0.00 60.65 59.96 2bnr s ILE 35 Cb -0.50 -0.88 0.01 0.00 0.13 0.00 0.00 42.46 41.22 2bnr s ILE 35 CO 0.41 -0.08 -0.21 -0.70 -1.91 0.00 0.00 174.94 172.45 2bnr s GLU 36 N -1.27 3.01 -0.06 3.50 2.12 -0.51 -5.00 118.70 120.49 2bnr s GLU 36 Ca -0.12 -0.84 0.03 0.00 0.36 0.00 0.00 54.97 54.40 2bnr s GLU 36 Cb -0.02 -2.50 0.01 0.00 0.26 0.00 0.00 34.13 31.88 2bnr s GLU 36 CO 0.08 -0.10 -0.13 0.08 -0.54 0.00 0.00 175.26 174.65 2bnr s VAL 37 N 1.03 1.16 0.01 3.70 1.01 -1.26 -0.44 120.40 125.61 2bnr s VAL 37 Ca -0.01 -0.51 0.04 0.00 0.00 0.00 0.00 61.98 61.49 2bnr s VAL 37 Cb -0.14 -1.04 -0.01 0.00 0.00 0.00 0.00 36.38 35.18 2bnr s VAL 37 CO -0.07 0.35 -0.12 -1.81 0.00 0.00 0.00 175.10 173.46 2bnr s ASP 38 N 0.50 1.42 -0.15 3.32 1.01 0.49 -4.97 116.67 118.30 2bnr s ASP 38 Ca -0.12 -0.32 -0.07 0.00 0.71 0.00 0.00 52.55 52.75 2bnr s ASP 38 Cb -0.14 -0.12 -0.04 0.00 1.01 0.00 0.00 42.92 43.63 2bnr s ASP 38 CO 0.03 0.08 0.11 -0.76 0.21 0.00 0.00 175.17 174.84 2bnr s LEU 39 N -0.68 4.17 0.02 1.23 1.43 -1.26 0.08 118.68 123.67 2bnr s LEU 39 Ca 0.02 0.31 0.09 0.00 -1.03 0.00 0.00 54.13 53.52 2bnr s LEU 39 Cb -0.06 -2.03 -0.03 0.00 0.03 0.00 0.00 46.19 44.10 2bnr s LEU 39 CO 0.00 0.31 -0.26 -0.76 0.23 0.00 0.00 176.35 175.87 2bnr s LEU 40 N -0.43 2.15 -0.28 1.79 1.43 0.16 -0.32 118.68 123.18 2bnr s LEU 40 Ca 0.11 -0.53 0.03 0.00 -1.03 0.00 0.00 54.13 52.71 2bnr s LEU 40 Cb -0.12 -1.32 0.07 0.00 0.03 0.00 0.00 46.19 44.85 2bnr s LEU 40 CO 0.02 0.28 -0.06 -0.75 0.23 0.00 0.00 176.35 176.07 2bnr s LYS 41 N -0.99 1.91 -1.23 1.70 2.20 0.49 -1.48 119.74 122.35 2bnr s LYS 41 Ca 0.11 -1.42 -0.03 0.00 -0.36 0.00 0.00 55.97 54.27 2bnr s LYS 41 Cb -0.10 -2.90 -0.01 0.00 -1.51 0.00 0.00 37.83 33.31 2bnr s LYS 41 CO 0.01 -0.68 0.80 0.09 -0.36 0.00 0.00 175.35 175.21 2bnr n ASN 42 N 4.43 -2.50 0.00 1.43 3.02 0.16 -2.21 115.26 119.60 2bnr n ASN 42 Ca -0.09 -0.79 0.00 0.00 -0.03 0.00 0.00 54.58 53.67 2bnr n ASN 42 Cb 0.42 -4.35 0.00 0.00 -0.61 0.00 0.00 39.78 35.24 2bnr n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2bnr n GLY 43 N -1.45 2.33 3.79 7.41 0.00 -1.26 -5.00 105.19 111.00 2bnr n GLY 43 Ca -0.25 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.45 2bnr n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2bnr s GLU 44 N 0.00 3.04 0.13 1.61 0.41 -0.94 -5.01 118.70 117.94 2bnr s GLU 44 Ca 0.00 -0.53 -0.31 0.00 -0.41 0.00 0.00 54.97 53.72 2bnr s GLU 44 Cb 0.00 -2.84 -0.09 0.00 -1.78 0.00 0.00 34.13 29.42 2bnr s GLU 44 CO 0.00 0.63 1.56 1.03 -0.49 0.00 0.00 175.26 177.99 2bnr s ARG 45 N -1.92 4.23 0.06 1.61 0.52 -1.26 -0.38 118.95 121.81 2bnr s ARG 45 Ca 0.25 2.30 -0.29 0.00 -0.52 0.00 0.00 55.73 57.47 2bnr s ARG 45 Cb -0.12 -3.30 -0.05 0.00 0.52 0.00 0.00 34.95 32.00 2bnr s ARG 45 CO 0.16 -0.61 0.92 0.42 0.02 0.00 0.00 175.30 176.21 2bnr s ILE 46 N 1.58 4.67 0.00 1.52 -1.09 0.56 -4.89 121.20 123.56 2bnr s ILE 46 Ca 0.70 1.96 0.00 0.00 -2.23 0.00 0.00 60.65 61.08 2bnr s ILE 46 Cb -0.41 -4.27 0.00 0.00 -1.58 0.00 0.00 42.46 36.20 2bnr s ILE 46 CO 0.31 0.28 0.30 -1.84 -1.23 0.00 0.00 174.94 172.76 2bnr n GLU 47 N 3.15 0.00 -2.33 2.79 0.28 -1.26 -4.42 120.64 118.85 2bnr n GLU 47 Ca 0.02 0.02 -0.36 0.00 -0.16 0.00 0.00 57.16 56.69 2bnr n GLU 47 Cb 0.50 -0.80 -0.03 0.00 1.43 0.00 0.00 31.44 32.54 2bnr n GLU 47 CO 0.00 0.00 0.00 0.15 -0.16 0.00 0.00 177.13 177.12 2bnr s LYS 48 N -0.59 3.24 -0.15 3.44 1.02 -1.26 -4.91 119.74 120.52 2bnr s LYS 48 Ca 0.00 -1.52 0.02 0.00 0.02 0.00 0.00 55.97 54.48 2bnr s LYS 48 Cb 0.00 -5.38 0.01 0.00 -0.52 0.00 0.00 37.83 31.94 2bnr s LYS 48 CO 0.00 -3.08 -0.20 0.08 -0.92 0.00 0.00 175.35 171.23 2bnr s VAL 49 N 7.56 2.17 0.49 3.17 1.01 -1.26 -4.69 120.40 128.85 2bnr s VAL 49 Ca 0.61 -0.93 0.05 0.00 0.00 0.00 0.00 61.98 61.70 2bnr s VAL 49 Cb 0.01 -1.89 -0.01 0.00 0.00 0.00 0.00 36.38 34.49 2bnr s VAL 49 CO 0.09 0.54 0.19 -1.83 0.00 0.00 0.00 175.10 174.09 2bnr s GLU 50 N 0.96 2.21 0.11 2.72 1.03 -0.86 -4.93 118.70 119.94 2bnr s GLU 50 Ca -0.03 -2.10 -0.05 0.00 0.03 0.00 0.00 54.97 52.82 2bnr s GLU 50 Cb -0.15 -1.85 -0.02 0.00 -0.80 0.00 0.00 34.13 31.31 2bnr s GLU 50 CO -0.05 -0.36 0.12 -3.38 -1.33 0.00 0.00 175.26 170.26 2bnr s HIS 51 N -2.76 0.48 0.96 4.83 -3.43 -1.26 -0.80 115.29 113.31 2bnr s HIS 51 Ca 0.27 -0.91 -0.13 0.00 -0.80 0.00 0.00 55.06 53.49 2bnr s HIS 51 Cb 0.01 -0.25 0.17 0.00 -1.43 0.00 0.00 32.58 31.08 2bnr s HIS 51 CO 0.15 -0.53 1.12 -1.54 -2.00 0.00 0.00 174.74 171.94 2bnr s SER 52 N -2.95 3.04 0.14 7.38 1.04 -0.09 -4.97 113.70 117.29 2bnr s SER 52 Ca 0.13 1.02 -0.30 0.00 0.48 0.00 0.00 55.95 57.28 2bnr s SER 52 Cb 0.06 -1.61 -0.07 0.00 0.10 0.00 0.00 66.02 64.50 2bnr s SER 52 CO -0.05 -2.85 1.08 -1.81 0.98 0.00 0.00 173.24 170.59 2bnr s ASP 53 N -3.81 7.29 0.02 7.02 1.01 -1.26 -4.76 116.67 122.17 2bnr s ASP 53 Ca 0.65 1.99 -0.34 0.00 0.71 0.00 0.00 52.55 55.56 2bnr s ASP 53 Cb -0.16 -2.60 -0.13 0.00 1.01 0.00 0.00 42.92 41.04 2bnr s ASP 53 CO 0.55 -0.23 1.72 -0.11 0.21 0.00 0.00 175.17 177.31 2bnr n LEU 54 N 2.77 3.16 0.00 1.23 7.94 -1.26 -4.95 117.00 125.88 2bnr n LEU 54 Ca 0.04 1.03 -0.19 0.00 -1.11 0.00 0.00 56.01 55.78 2bnr n LEU 54 Cb 0.47 -1.37 -0.07 0.00 0.53 0.00 0.00 43.42 42.97 2bnr n LEU 54 CO 0.53 -0.22 -0.06 -0.24 -1.11 0.00 0.00 177.39 176.29 2bnr n SER 55 N 5.00 -0.83 -3.90 1.96 2.88 -1.24 -5.05 113.62 112.45 2bnr n SER 55 Ca 0.20 -3.19 -0.09 0.00 -1.33 0.00 0.00 58.87 54.46 2bnr n SER 55 Cb 0.28 1.85 -0.08 0.00 -0.75 0.00 0.00 64.21 65.51 2bnr n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2bnr s PHE 56 N -3.30 0.22 0.78 0.66 -0.12 -1.26 -2.05 117.98 112.91 2bnr s PHE 56 Ca 0.39 -0.66 -0.03 0.00 -0.05 0.00 0.00 56.93 56.57 2bnr s PHE 56 Cb 0.02 -0.11 0.15 0.00 -0.63 0.00 0.00 43.02 42.45 2bnr s PHE 56 CO 0.28 -0.54 1.07 -1.12 -0.05 0.00 0.00 175.22 174.86 2bnr s SER 57 N -2.88 4.02 0.35 1.98 0.01 0.28 -4.92 113.70 112.55 2bnr s SER 57 Ca 0.06 -0.32 0.10 0.00 1.31 0.00 0.00 55.95 57.10 2bnr s SER 57 Cb 0.05 0.06 0.86 0.00 0.21 0.00 0.00 66.02 67.20 2bnr s SER 57 CO -0.10 -2.09 1.84 0.50 0.41 0.00 0.00 173.24 173.79 2bnr h LYS 58 N -0.77 0.63 -0.46 12.44 3.64 -2.03 0.09 116.57 130.11 2bnr h LYS 58 Ca -0.37 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 58.97 2bnr h LYS 58 Cb 1.26 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 32.93 2bnr h LYS 58 CO 0.38 0.42 0.00 -0.40 -2.27 0.00 0.00 179.45 177.58 2bnr n ASP 59 N -4.60 1.54 0.00 4.20 3.85 -1.26 -4.89 116.55 115.39 2bnr n ASP 59 Ca 0.20 -2.10 0.00 0.00 -0.71 0.00 0.00 54.79 52.18 2bnr n ASP 59 Cb 0.56 -0.29 0.00 0.00 -1.35 0.00 0.00 41.12 40.04 2bnr n ASP 59 CO 0.00 0.00 0.00 0.79 -1.01 0.00 0.00 177.20 176.98 2bnr n TRP 60 N 0.13 0.00 -2.40 2.11 7.02 0.02 -5.01 117.44 119.30 2bnr n TRP 60 Ca 0.07 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.20 2bnr n TRP 60 Cb 0.30 -0.29 -0.02 0.00 -2.42 0.00 0.00 31.31 28.88 2bnr n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2bnr s SER 61 N -3.13 6.18 0.50 -0.99 1.04 -1.26 -4.67 113.70 111.36 2bnr s SER 61 Ca 0.00 2.10 -0.04 0.00 0.48 0.00 0.00 55.95 58.49 2bnr s SER 61 Cb 0.00 -2.58 -0.02 0.00 0.10 0.00 0.00 66.02 63.53 2bnr s SER 61 CO 0.00 -0.90 0.77 -0.36 0.98 0.00 0.00 173.24 173.74 2bnr s PHE 62 N -1.78 3.39 -0.09 5.02 0.08 0.59 -0.55 117.98 124.64 2bnr s PHE 62 Ca 0.67 0.60 -0.12 0.00 0.12 0.00 0.00 56.93 58.20 2bnr s PHE 62 Cb -0.22 -2.40 0.03 0.00 -0.57 0.00 0.00 43.02 39.86 2bnr s PHE 62 CO 0.26 -0.42 0.31 1.52 -0.10 0.00 0.00 175.22 176.78 2bnr s TYR 63 N -2.74 -0.29 -0.01 0.36 -0.85 -0.87 -1.75 117.35 111.20 2bnr s TYR 63 Ca 0.49 0.65 -0.08 0.00 -0.52 0.00 0.00 57.07 57.61 2bnr s TYR 63 Cb -0.10 0.10 0.01 0.00 0.38 0.00 0.00 41.96 42.35 2bnr s TYR 63 CO 0.43 -0.23 0.17 -0.51 -1.52 0.00 0.00 175.55 173.89 2bnr s LEU 64 N -0.28 1.42 -0.18 -3.49 1.43 0.12 -3.62 118.68 114.08 2bnr s LEU 64 Ca -0.04 -0.06 -0.00 0.00 -1.03 0.00 0.00 54.13 52.99 2bnr s LEU 64 Cb -0.03 0.75 0.01 0.00 0.03 0.00 0.00 46.19 46.94 2bnr s LEU 64 CO 0.01 -0.33 -0.16 -0.22 0.23 0.00 0.00 176.35 175.89 2bnr s LEU 65 N -1.11 2.35 -0.09 1.79 2.96 -1.26 -1.47 118.68 121.84 2bnr s LEU 65 Ca -0.12 -0.56 -0.03 0.00 -0.22 0.00 0.00 54.13 53.20 2bnr s LEU 65 Cb -0.06 -1.55 -0.03 0.00 0.50 0.00 0.00 46.19 45.05 2bnr s LEU 65 CO 0.02 0.01 0.02 -0.31 -1.32 0.00 0.00 176.35 174.77 2bnr s TYR 66 N 1.23 3.22 0.11 5.38 1.51 -0.31 -0.91 117.35 127.58 2bnr s TYR 66 Ca 0.03 0.22 -0.15 0.00 -1.01 0.00 0.00 57.07 56.16 2bnr s TYR 66 Cb -0.14 -1.82 0.03 0.00 -0.11 0.00 0.00 41.96 39.92 2bnr s TYR 66 CO -0.08 0.48 0.37 1.52 -1.11 0.00 0.00 175.55 176.73 2bnr s TYR 67 N -0.84 -0.16 -0.25 2.71 -0.85 0.02 -0.81 117.35 117.17 2bnr s TYR 67 Ca 0.13 -0.14 -0.21 0.00 -0.52 0.00 0.00 57.07 56.33 2bnr s TYR 67 Cb -0.11 0.21 0.07 0.00 0.38 0.00 0.00 41.96 42.50 2bnr s TYR 67 CO 0.02 -0.66 0.65 -0.08 -1.52 0.00 0.00 175.55 173.97 2bnr s THR 68 N -3.63 -0.00 0.18 -3.49 -1.32 -0.95 -2.03 115.64 104.40 2bnr s THR 68 Ca 0.02 0.00 -0.30 0.00 -1.21 0.00 0.00 61.69 60.20 2bnr s THR 68 Cb 0.02 -0.91 -0.08 0.00 -1.51 0.00 0.00 72.50 70.02 2bnr s THR 68 CO -0.11 0.00 1.23 -0.70 -2.21 0.00 0.00 174.62 172.83 2bnr s GLU 69 N 0.60 4.46 0.29 7.08 2.12 -1.26 -0.63 118.70 131.36 2bnr s GLU 69 Ca -0.02 1.92 0.01 0.00 0.36 0.00 0.00 54.97 57.24 2bnr s GLU 69 Cb -0.05 -3.23 -0.02 0.00 0.26 0.00 0.00 34.13 31.09 2bnr s GLU 69 CO -0.03 -0.14 0.31 -0.59 -0.54 0.00 0.00 175.26 174.27 2bnr s PHE 70 N 0.04 1.30 -0.36 5.30 -0.71 -0.24 -4.88 117.98 118.43 2bnr s PHE 70 Ca 0.54 -1.41 0.00 0.00 -1.04 0.00 0.00 56.93 55.02 2bnr s PHE 70 Cb -0.33 -0.43 0.12 0.00 -1.21 0.00 0.00 43.02 41.16 2bnr s PHE 70 CO 0.37 -0.90 0.15 0.99 -1.34 0.00 0.00 175.22 174.49 2bnr s THR 71 N -3.57 0.98 0.69 -4.49 2.01 -1.26 0.45 115.64 110.45 2bnr s THR 71 Ca 0.36 -1.81 -0.17 0.00 0.31 0.00 0.00 61.69 60.39 2bnr s THR 71 Cb 0.03 -1.72 0.00 0.00 0.01 0.00 0.00 72.50 70.81 2bnr s THR 71 CO 0.20 -0.78 1.09 -0.81 -0.69 0.00 0.00 174.62 173.63 2bnr n PRO 72 N 4.35 0.70 -4.13 4.92 -0.04 -1.26 -4.71 135.00 134.83 2bnr n PRO 72 Ca 0.03 0.30 -0.11 0.00 -0.04 0.00 0.00 63.50 63.67 2bnr n PRO 72 Cb 0.39 -2.33 -0.09 0.00 -0.04 0.00 0.00 33.50 31.44 2bnr n PRO 72 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 2bnr s THR 73 N -1.68 0.00 0.23 0.52 -4.23 -1.26 -1.50 115.64 107.72 2bnr s THR 73 Ca 0.77 -1.81 0.06 0.00 -1.18 0.00 0.00 61.69 59.53 2bnr s THR 73 Cb -0.36 -2.38 -0.07 0.00 1.34 0.00 0.00 72.50 71.03 2bnr s THR 73 CO 0.47 -0.02 1.53 -0.33 -0.54 0.00 0.00 174.62 175.73 2bnr h GLU 74 N 2.52 0.13 0.09 3.99 4.39 -1.99 -3.34 114.58 120.36 2bnr h GLU 74 Ca -0.33 -0.10 -0.22 0.00 0.34 0.00 0.00 59.36 59.05 2bnr h GLU 74 Cb 1.25 0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 29.92 2bnr h GLU 74 CO 0.48 0.76 -1.11 0.87 -1.16 0.00 0.00 179.01 178.84 2bnr h LYS 75 N 0.09 0.20 -6.47 2.33 1.79 -2.02 -3.47 116.57 109.01 2bnr h LYS 75 Ca -0.01 -0.34 -0.53 0.00 -2.18 0.00 0.00 60.65 57.59 2bnr h LYS 75 Cb 1.21 0.13 0.03 0.00 -1.58 0.00 0.00 32.23 32.02 2bnr h LYS 75 CO 0.10 1.16 1.09 -0.51 -1.08 0.00 0.00 179.45 180.21 2bnr s ASP 76 N -6.90 6.48 -0.12 0.86 1.01 -1.26 -5.00 116.67 111.74 2bnr s ASP 76 Ca -0.20 2.67 -0.03 0.00 0.71 0.00 0.00 52.55 55.70 2bnr s ASP 76 Cb 0.03 -2.56 -0.03 0.00 1.01 0.00 0.00 42.92 41.37 2bnr s ASP 76 CO 0.75 -0.98 0.01 -1.83 0.21 0.00 0.00 175.17 173.33 2bnr s GLU 77 N 2.90 3.34 0.23 8.23 -1.05 -1.26 -4.67 118.70 126.41 2bnr s GLU 77 Ca 0.80 -0.41 0.11 0.00 -0.15 0.00 0.00 54.97 55.31 2bnr s GLU 77 Cb -0.44 -2.91 -0.05 0.00 -0.44 0.00 0.00 34.13 30.30 2bnr s GLU 77 CO 0.36 0.52 -0.19 0.71 0.95 0.00 0.00 175.26 177.60 2bnr s TYR 78 N -0.37 2.36 0.22 4.83 2.02 -1.26 0.40 117.35 125.56 2bnr s TYR 78 Ca 0.07 -0.32 -0.22 0.00 -0.37 0.00 0.00 57.07 56.23 2bnr s TYR 78 Cb -0.12 -1.10 0.04 0.00 -0.40 0.00 0.00 41.96 40.38 2bnr s TYR 78 CO 0.02 0.59 0.71 0.00 -1.57 0.00 0.00 175.55 175.30 2bnr s ALA 79 N -2.04 -1.40 -0.11 3.71 0.00 -0.55 -0.31 121.76 121.06 2bnr s ALA 79 Ca 0.25 0.04 0.02 0.00 0.00 0.00 0.00 51.96 52.27 2bnr s ALA 79 Cb -0.07 0.83 -0.01 0.00 0.00 0.00 0.00 23.12 23.87 2bnr s ALA 79 CO 0.13 -0.94 -0.19 0.00 0.00 0.00 0.00 175.76 174.76 2bnr s ARG 81 N 0.30 3.37 -0.09 0.00 3.52 0.11 -0.98 118.95 125.18 2bnr s ARG 81 Ca -0.14 -0.63 0.04 0.00 -0.13 0.00 0.00 55.73 54.87 2bnr s ARG 81 Cb -0.17 -3.05 -0.00 0.00 -1.56 0.00 0.00 34.95 30.18 2bnr s ARG 81 CO 0.07 -0.21 -0.23 0.08 -0.81 0.00 0.00 175.30 174.20 2bnr s VAL 82 N 1.49 1.93 -0.04 7.11 1.01 -0.04 -0.38 120.40 131.48 2bnr s VAL 82 Ca 0.06 -0.95 0.06 0.00 0.00 0.00 0.00 61.98 61.15 2bnr s VAL 82 Cb -0.14 -1.66 -0.01 0.00 0.00 0.00 0.00 36.38 34.56 2bnr s VAL 82 CO -0.03 0.53 -0.23 0.21 0.00 0.00 0.00 175.10 175.58 2bnr s ASN 83 N 0.27 2.82 0.06 3.32 3.04 0.41 -1.03 114.94 123.84 2bnr s ASN 83 Ca -0.15 -0.45 -0.15 0.00 0.04 0.00 0.00 52.86 52.14 2bnr s ASN 83 Cb -0.17 -0.58 0.03 0.00 -1.54 0.00 0.00 41.25 38.99 2bnr s ASN 83 CO 0.07 0.25 0.35 -2.28 -3.04 0.00 0.00 177.10 172.45 2bnr s HIS 84 N -0.30 -0.16 0.45 0.43 2.46 -1.26 -1.43 115.29 115.48 2bnr s HIS 84 Ca 0.02 0.02 0.17 0.00 0.47 0.00 0.00 55.06 55.74 2bnr s HIS 84 Cb -0.11 0.16 1.12 0.00 -0.13 0.00 0.00 32.58 33.61 2bnr s HIS 84 CO 0.01 -0.56 1.96 -0.39 -2.47 0.00 0.00 174.74 173.29 2bnr h VAL 85 N 2.99 0.81 0.00 0.89 -1.51 -1.96 0.75 116.25 118.22 2bnr h VAL 85 Ca -0.32 -0.11 0.00 0.00 -1.23 0.00 0.00 66.70 65.04 2bnr h VAL 85 Cb 1.21 0.46 0.00 0.00 -2.13 0.00 0.00 31.29 30.83 2bnr h VAL 85 CO 0.46 0.06 0.00 0.35 -1.23 0.00 0.00 177.57 177.21 2bnr n THR 86 N -4.45 0.00 -3.87 7.19 -2.24 -1.26 -4.67 114.28 104.97 2bnr n THR 86 Ca 0.12 0.00 -0.35 0.00 -2.27 0.00 0.00 64.05 61.54 2bnr n THR 86 Cb 0.49 -0.60 -0.14 0.00 -2.10 0.00 0.00 70.33 67.99 2bnr n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2bnr s LEU 87 N -1.97 3.17 0.43 3.22 1.43 0.26 -4.94 118.68 120.27 2bnr s LEU 87 Ca 0.36 -0.51 0.30 0.00 -1.03 0.00 0.00 54.13 53.25 2bnr s LEU 87 Cb 0.17 -1.77 1.43 0.00 0.03 0.00 0.00 46.19 46.05 2bnr s LEU 87 CO 0.28 -0.07 1.91 0.77 0.23 0.00 0.00 176.35 179.47 2bnr h SER 88 N 8.13 0.00 -4.31 2.29 4.64 -1.84 -3.43 113.55 119.03 2bnr h SER 88 Ca -0.38 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 60.85 2bnr h SER 88 Cb 1.15 0.00 -0.22 0.00 -0.31 0.00 0.00 62.40 63.02 2bnr h SER 88 CO 0.60 0.00 -0.08 -1.58 -0.87 0.00 0.00 176.83 174.89 2bnr s GLN 89 N -3.63 0.70 0.20 4.77 0.74 -1.26 -5.13 119.66 116.05 2bnr s GLN 89 Ca -0.00 0.48 -0.32 0.00 0.05 0.00 0.00 55.36 55.56 2bnr s GLN 89 Cb 0.09 0.33 -0.13 0.00 1.10 0.00 0.00 33.01 34.40 2bnr s GLN 89 CO 0.39 -0.14 1.56 -0.35 -0.55 0.00 0.00 175.29 176.20 2bnr n PRO 90 N 2.19 2.29 -3.49 1.67 -0.04 -1.26 -4.93 135.00 131.42 2bnr n PRO 90 Ca -0.16 0.82 -0.38 0.00 -0.04 0.00 0.00 63.50 63.74 2bnr n PRO 90 Cb 0.56 -2.58 -0.06 0.00 -0.04 0.00 0.00 33.50 31.39 2bnr n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 2bnr s LYS 91 N 0.47 3.98 -0.17 0.54 2.20 -0.20 -4.89 119.74 121.68 2bnr s LYS 91 Ca 0.74 0.37 0.00 0.00 -0.36 0.00 0.00 55.97 56.73 2bnr s LYS 91 Cb -0.62 -3.26 0.00 0.00 -1.51 0.00 0.00 37.83 32.44 2bnr s LYS 91 CO 0.41 0.59 -0.16 0.42 -0.36 0.00 0.00 175.35 176.26 2bnr s ILE 92 N -0.75 2.57 -0.19 5.43 1.09 -1.26 -0.86 121.20 127.23 2bnr s ILE 92 Ca 0.23 -0.79 -0.00 0.00 -1.10 0.00 0.00 60.65 58.99 2bnr s ILE 92 Cb -0.16 -2.09 0.01 0.00 -1.06 0.00 0.00 42.46 39.16 2bnr s ILE 92 CO 0.12 0.51 -0.16 -0.69 -0.10 0.00 0.00 174.94 174.62 2bnr s VAL 93 N 0.98 2.42 0.31 2.92 1.01 -0.15 -4.96 120.40 122.93 2bnr s VAL 93 Ca -0.02 -0.82 -0.24 0.00 0.00 0.00 0.00 61.98 60.90 2bnr s VAL 93 Cb -0.15 -2.04 -0.10 0.00 0.00 0.00 0.00 36.38 34.09 2bnr s VAL 93 CO -0.03 0.51 0.89 -0.54 0.00 0.00 0.00 175.10 175.93 2bnr s LYS 94 N 1.33 4.48 -0.05 2.72 -0.14 -1.26 -0.15 119.74 126.66 2bnr s LYS 94 Ca 0.05 1.20 -0.30 0.00 -1.36 0.00 0.00 55.97 55.57 2bnr s LYS 94 Cb -0.13 -2.78 -0.02 0.00 -1.68 0.00 0.00 37.83 33.21 2bnr s LYS 94 CO -0.10 0.29 1.04 -0.46 -0.76 0.00 0.00 175.35 175.35 2bnr s TRP 95 N -1.63 3.52 -0.44 3.18 -0.00 0.58 -4.88 118.94 119.26 2bnr s TRP 95 Ca 0.49 1.56 0.03 0.00 -0.00 0.00 0.00 56.10 58.18 2bnr s TRP 95 Cb -0.18 -3.21 0.12 0.00 -0.00 0.00 0.00 33.47 30.21 2bnr s TRP 95 CO 0.22 -0.36 0.20 0.34 -0.00 0.00 0.00 176.95 177.35 2bnr s ASP 96 N 1.11 4.18 0.44 5.86 2.15 -1.26 -4.72 116.67 124.43 2bnr s ASP 96 Ca 0.51 -2.62 0.30 0.00 0.43 0.00 0.00 52.55 51.18 2bnr s ASP 96 Cb -0.21 -1.39 1.40 0.00 -0.30 0.00 0.00 42.92 42.42 2bnr s ASP 96 CO 0.22 -0.29 1.91 0.08 -0.17 0.00 0.00 175.17 176.93 2bnr h ARG 97 N 6.92 0.00 0.19 4.34 -0.00 -1.94 -3.03 114.38 120.86 2bnr h ARG 97 Ca -0.06 0.00 -0.01 0.00 -0.00 0.00 0.00 59.98 59.91 2bnr h ARG 97 Cb 0.94 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 30.91 2bnr h ARG 97 CO 0.58 0.00 -0.09 0.22 -0.00 0.00 0.00 179.97 180.68 2bnr h ASP 98 N 0.00 -0.22 0.00 0.08 1.82 -2.03 -3.48 116.42 112.60 2bnr h ASP 98 Ca 0.00 0.01 0.00 0.00 -0.39 0.00 0.00 57.03 56.65 2bnr h ASP 98 Cb 0.29 0.06 0.00 0.00 0.68 0.00 0.00 39.33 40.36 2bnr h ASP 98 CO 0.00 -0.15 0.00 1.15 -1.61 0.00 0.00 179.24 178.63