#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dbx s GLN 2 N 0.00 4.28 -0.03 6.28 -0.21 -1.26 -4.69 119.66 124.03 3dbx s GLN 2 Ca 0.00 0.87 0.01 0.00 0.02 0.00 0.00 55.36 56.26 3dbx s GLN 2 Cb 0.00 -3.05 0.02 0.00 1.00 0.00 0.00 33.01 30.98 3dbx s GLN 2 CO 0.00 0.50 -0.03 1.03 -2.12 0.00 0.00 175.29 174.67 3dbx s ARG 3 N -1.60 0.61 0.28 2.91 0.52 -0.34 -4.92 118.95 116.40 3dbx s ARG 3 Ca 0.38 -0.05 -0.25 0.00 -0.52 0.00 0.00 55.73 55.29 3dbx s ARG 3 Cb -0.19 -0.67 -0.09 0.00 0.52 0.00 0.00 34.95 34.52 3dbx s ARG 3 CO 0.22 -0.08 0.89 -0.08 0.02 0.00 0.00 175.30 176.26 3dbx s THR 4 N 0.85 4.27 0.31 0.02 -1.32 -1.26 -1.46 115.64 117.05 3dbx s THR 4 Ca -0.10 1.75 -0.29 0.00 -1.21 0.00 0.00 61.69 61.83 3dbx s THR 4 Cb -0.13 -4.03 -0.10 0.00 -1.51 0.00 0.00 72.50 66.73 3dbx s THR 4 CO -0.00 0.22 1.33 -2.16 -2.21 0.00 0.00 174.62 171.80 3dbx s PRO 5 N -1.88 4.34 0.25 7.08 0.04 -1.26 -4.36 135.00 139.22 3dbx s PRO 5 Ca 0.47 2.22 -0.29 0.00 0.04 0.00 0.00 61.00 63.43 3dbx s PRO 5 Cb -0.19 -3.09 -0.09 0.00 0.04 0.00 0.00 34.50 31.17 3dbx s PRO 5 CO 0.24 -0.24 0.95 0.21 0.04 0.00 0.00 177.00 178.21 3dbx s LYS 6 N -1.40 4.81 -0.11 4.56 2.20 0.18 -4.90 119.74 125.07 3dbx s LYS 6 Ca 0.51 1.50 -0.01 0.00 -0.36 0.00 0.00 55.97 57.61 3dbx s LYS 6 Cb -0.40 -3.22 0.03 0.00 -1.51 0.00 0.00 37.83 32.73 3dbx s LYS 6 CO 0.50 0.47 -0.04 0.42 -0.36 0.00 0.00 175.35 176.33 3dbx s ILE 7 N -1.23 0.82 -0.09 5.43 1.01 -1.26 -1.43 121.20 124.46 3dbx s ILE 7 Ca 0.42 -0.23 0.03 0.00 0.00 0.00 0.00 60.65 60.87 3dbx s ILE 7 Cb -0.26 -0.93 0.01 0.00 0.01 0.00 0.00 42.46 41.29 3dbx s ILE 7 CO 0.32 0.27 -0.16 -1.10 0.00 0.00 0.00 174.94 174.27 3dbx s GLN 8 N 1.78 2.25 -0.12 2.79 -0.21 -0.45 -4.99 119.66 120.71 3dbx s GLN 8 Ca 0.04 -0.59 0.03 0.00 0.02 0.00 0.00 55.36 54.86 3dbx s GLN 8 Cb -0.13 -1.82 0.00 0.00 1.00 0.00 0.00 33.01 32.06 3dbx s GLN 8 CO -0.07 0.04 -0.22 0.08 -2.12 0.00 0.00 175.29 173.00 3dbx s VAL 9 N 0.68 2.22 0.15 1.09 1.01 -1.26 -0.88 120.40 123.42 3dbx s VAL 9 Ca -0.13 -0.95 -0.20 0.00 0.00 0.00 0.00 61.98 60.70 3dbx s VAL 9 Cb -0.16 -1.87 0.05 0.00 0.00 0.00 0.00 36.38 34.40 3dbx s VAL 9 CO 0.03 0.55 0.53 -0.72 0.00 0.00 0.00 175.10 175.49 3dbx s TYR 10 N 0.52 -0.37 0.28 5.22 1.13 -0.81 -4.63 117.35 118.69 3dbx s TYR 10 Ca -0.14 0.10 0.05 0.00 -1.41 0.00 0.00 57.07 55.68 3dbx s TYR 10 Cb -0.17 0.44 -0.02 0.00 -1.10 0.00 0.00 41.96 41.11 3dbx s TYR 10 CO 0.05 -0.82 0.42 -1.54 -2.51 0.00 0.00 175.55 171.15 3dbx s SER 11 N -2.79 6.20 0.06 -0.18 1.04 -0.96 -0.43 113.70 116.64 3dbx s SER 11 Ca 0.03 0.03 -0.22 0.00 0.48 0.00 0.00 55.95 56.26 3dbx s SER 11 Cb -0.00 -1.68 -0.14 0.00 0.10 0.00 0.00 66.02 64.30 3dbx s SER 11 CO -0.11 -0.22 1.54 -0.09 0.98 0.00 0.00 173.24 175.34 3dbx h ARG 12 N 1.03 0.14 -6.59 4.02 9.65 -1.26 -3.45 114.38 117.92 3dbx h ARG 12 Ca -0.50 -0.03 -0.65 0.00 -1.10 0.00 0.00 59.98 57.70 3dbx h ARG 12 Cb 1.24 -0.02 -0.18 0.00 -1.39 0.00 0.00 29.97 29.62 3dbx h ARG 12 CO 0.58 0.33 -0.80 -1.01 2.80 0.00 0.00 179.97 181.88 3dbx s HIS 13 N -5.26 2.40 0.17 2.20 3.76 -1.26 -5.03 115.29 112.27 3dbx s HIS 13 Ca -0.14 -0.32 -0.33 0.00 -0.15 0.00 0.00 55.06 54.12 3dbx s HIS 13 Cb 0.05 -1.20 -0.15 0.00 1.11 0.00 0.00 32.58 32.40 3dbx s HIS 13 CO 0.69 0.49 1.36 -2.30 -0.85 0.00 0.00 174.74 174.13 3dbx n PRO 14 N 0.27 1.65 -2.60 8.40 -0.02 -1.26 -4.89 135.00 136.54 3dbx n PRO 14 Ca -0.12 0.59 -0.35 0.00 -2.02 0.00 0.00 63.50 61.59 3dbx n PRO 14 Cb 0.55 -2.22 -0.04 0.00 -0.02 0.00 0.00 33.50 31.77 3dbx n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3dbx s ALA 15 N 0.22 3.04 -0.14 3.55 0.00 -1.26 -5.07 121.76 122.10 3dbx s ALA 15 Ca 0.75 0.62 -0.06 0.00 0.00 0.00 0.00 51.96 53.28 3dbx s ALA 15 Cb -0.77 -3.24 0.06 0.00 0.00 0.00 0.00 23.12 19.17 3dbx s ALA 15 CO 0.47 -0.16 0.29 -1.21 0.00 0.00 0.00 175.76 175.16 3dbx s GLU 16 N -2.72 0.21 0.17 0.00 8.01 -1.26 -5.13 118.70 117.98 3dbx s GLU 16 Ca 0.60 0.74 -0.34 0.00 0.01 0.00 0.00 54.97 55.98 3dbx s GLU 16 Cb -0.19 -0.00 -0.14 0.00 -4.31 0.00 0.00 34.13 29.49 3dbx s GLU 16 CO 0.23 -0.24 1.48 0.09 0.01 0.00 0.00 175.26 176.83 3dbx n ASN 17 N 4.98 2.70 0.00 -0.19 3.02 -1.26 -2.07 115.26 122.44 3dbx n ASN 17 Ca -0.13 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.53 3dbx n ASN 17 Cb 0.51 -1.38 0.00 0.00 -0.61 0.00 0.00 39.78 38.30 3dbx n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dbx n GLY 18 N 2.89 0.93 3.35 7.41 0.00 -0.03 -5.00 105.19 114.74 3dbx n GLY 18 Ca 0.16 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.86 3dbx n GLY 18 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3dbx s LYS 19 N -0.33 2.69 0.50 1.61 0.00 -0.88 -5.00 119.74 118.33 3dbx s LYS 19 Ca 0.00 -0.81 -0.21 0.00 0.00 0.00 0.00 55.97 54.96 3dbx s LYS 19 Cb 0.00 -2.31 -0.07 0.00 0.00 0.00 0.00 37.83 35.45 3dbx s LYS 19 CO 0.00 0.42 1.12 -1.54 0.00 0.00 0.00 175.35 175.35 3dbx s SER 20 N -0.23 6.03 0.11 0.03 1.04 -1.26 -4.21 113.70 115.20 3dbx s SER 20 Ca -0.01 2.15 -0.02 0.00 0.48 0.00 0.00 55.95 58.56 3dbx s SER 20 Cb -0.13 -2.58 0.01 0.00 0.10 0.00 0.00 66.02 63.41 3dbx s SER 20 CO 0.03 -1.01 0.18 -3.20 0.98 0.00 0.00 173.24 170.23 3dbx n ASN 21 N -0.94 -0.51 -4.12 7.02 2.85 0.79 -4.99 115.26 115.35 3dbx n ASN 21 Ca 0.10 -1.55 -0.26 0.00 -0.11 0.00 0.00 54.58 52.76 3dbx n ASN 21 Cb 0.50 0.91 -0.16 0.00 1.24 0.00 0.00 39.78 42.28 3dbx n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3dbx s PHE 22 N -5.26 1.65 -0.13 1.20 0.08 -1.26 -1.28 117.98 112.98 3dbx s PHE 22 Ca 0.08 -0.48 -0.13 0.00 0.12 0.00 0.00 56.93 56.52 3dbx s PHE 22 Cb -0.01 -1.12 -0.05 0.00 -0.57 0.00 0.00 43.02 41.27 3dbx s PHE 22 CO 0.05 -0.17 0.27 -1.17 -0.10 0.00 0.00 175.22 174.11 3dbx s LEU 23 N 0.09 4.30 -0.04 -0.37 2.96 0.60 -0.68 118.68 125.54 3dbx s LEU 23 Ca -0.05 0.55 0.06 0.00 -0.22 0.00 0.00 54.13 54.47 3dbx s LEU 23 Cb -0.12 -2.34 -0.01 0.00 0.50 0.00 0.00 46.19 44.23 3dbx s LEU 23 CO 0.02 0.19 -0.22 0.20 -1.32 0.00 0.00 176.35 175.22 3dbx s ASN 24 N -0.04 2.70 -0.23 3.68 0.01 0.43 -1.43 114.94 120.05 3dbx s ASN 24 Ca 0.17 -0.44 0.02 0.00 -0.71 0.00 0.00 52.86 51.89 3dbx s ASN 24 Cb -0.13 -0.64 0.06 0.00 0.41 0.00 0.00 41.25 40.94 3dbx s ASN 24 CO 0.05 0.23 -0.09 0.00 -1.51 0.00 0.00 177.10 175.78 3dbx s TYR 26 N 1.29 3.22 -0.16 0.00 5.04 -0.06 -0.76 117.35 125.92 3dbx s TYR 26 Ca -0.06 -0.31 -0.03 0.00 -2.44 0.00 0.00 57.07 54.24 3dbx s TYR 26 Cb -0.19 -2.45 -0.02 0.00 0.35 0.00 0.00 41.96 39.65 3dbx s TYR 26 CO -0.06 -0.39 -0.06 0.14 -1.34 0.00 0.00 175.55 173.83 3dbx s VAL 27 N 1.70 3.60 0.20 3.14 -7.23 -0.37 -1.35 120.40 120.09 3dbx s VAL 27 Ca 0.06 -0.46 -0.09 0.00 -1.81 0.00 0.00 61.98 59.68 3dbx s VAL 27 Cb -0.17 -2.57 -0.01 0.00 0.56 0.00 0.00 36.38 34.18 3dbx s VAL 27 CO 0.10 0.49 0.33 -0.94 -0.31 0.00 0.00 175.10 174.77 3dbx s SER 28 N 0.52 0.01 -0.83 4.85 1.04 -0.51 -0.97 113.70 117.81 3dbx s SER 28 Ca -0.05 -0.99 0.00 0.00 0.48 0.00 0.00 55.95 55.39 3dbx s SER 28 Cb -0.15 0.48 0.00 0.00 0.10 0.00 0.00 66.02 66.46 3dbx s SER 28 CO 0.03 -0.98 0.00 0.61 0.98 0.00 0.00 173.24 173.88 3dbx n GLY 29 N -0.29 0.95 3.86 7.32 0.00 -0.47 -0.65 105.19 115.92 3dbx n GLY 29 Ca -0.03 -0.41 -0.29 0.00 0.00 0.00 0.00 46.02 45.29 3dbx n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3dbx s PHE 30 N -2.16 3.35 -0.22 1.61 -0.71 -1.17 -4.33 117.98 114.36 3dbx s PHE 30 Ca 0.00 0.12 -0.16 0.00 -1.04 0.00 0.00 56.93 55.85 3dbx s PHE 30 Cb 0.00 -1.65 0.06 0.00 -1.21 0.00 0.00 43.02 40.22 3dbx s PHE 30 CO 0.00 0.54 0.56 -1.58 -1.34 0.00 0.00 175.22 173.40 3dbx s HIS 31 N -1.58 -0.74 0.52 3.49 2.46 -0.54 -0.45 115.29 118.45 3dbx s HIS 31 Ca 0.33 1.63 -0.09 0.00 0.47 0.00 0.00 55.06 57.39 3dbx s HIS 31 Cb -0.12 0.35 0.13 0.00 -0.13 0.00 0.00 32.58 32.80 3dbx s HIS 31 CO 0.26 -0.38 0.55 -0.35 -2.47 0.00 0.00 174.74 172.35 3dbx n PRO 32 N 3.62 -1.42 0.16 2.88 -0.05 -1.26 -1.20 135.00 137.73 3dbx n PRO 32 Ca -0.18 -0.87 0.11 0.00 -0.05 0.00 0.00 63.50 62.51 3dbx n PRO 32 Cb 0.57 -0.70 0.08 0.00 -0.05 0.00 0.00 33.50 33.39 3dbx n PRO 32 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 175.50 176.11 3dbx h SER 33 N -1.39 0.00 -2.72 3.54 4.64 -1.99 -3.46 113.55 112.16 3dbx h SER 33 Ca -0.19 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.60 3dbx h SER 33 Cb 0.57 0.00 0.04 0.00 -0.31 0.00 0.00 62.40 62.70 3dbx h SER 33 CO 0.13 0.05 0.96 -1.81 -0.87 0.00 0.00 176.83 175.30 3dbx s ASP 34 N -5.85 6.52 -0.05 4.97 1.01 -1.26 -4.97 116.67 117.04 3dbx s ASP 34 Ca 0.03 2.67 -0.22 0.00 0.71 0.00 0.00 52.55 55.74 3dbx s ASP 34 Cb 0.07 -2.59 0.05 0.00 1.01 0.00 0.00 42.92 41.46 3dbx s ASP 34 CO 0.73 -0.89 0.49 -0.51 0.21 0.00 0.00 175.17 175.20 3dbx s ILE 35 N 1.65 0.03 -0.10 0.77 2.07 -1.26 -4.66 121.20 119.70 3dbx s ILE 35 Ca 0.73 -0.21 0.03 0.00 -1.41 0.00 0.00 60.65 59.79 3dbx s ILE 35 Cb -0.45 -0.79 0.01 0.00 0.13 0.00 0.00 42.46 41.36 3dbx s ILE 35 CO 0.32 -0.12 -0.17 -0.70 -1.91 0.00 0.00 174.94 172.37 3dbx s GLU 36 N -1.07 2.32 -0.08 3.50 2.12 -0.59 -4.99 118.70 119.91 3dbx s GLU 36 Ca -0.11 -0.62 0.01 0.00 0.36 0.00 0.00 54.97 54.62 3dbx s GLU 36 Cb -0.03 -1.88 0.02 0.00 0.26 0.00 0.00 34.13 32.50 3dbx s GLU 36 CO 0.06 0.03 -0.09 0.08 -0.54 0.00 0.00 175.26 174.80 3dbx s VAL 37 N 0.71 0.98 0.09 3.70 1.01 -1.26 -0.27 120.40 125.37 3dbx s VAL 37 Ca -0.12 -0.34 0.10 0.00 0.00 0.00 0.00 61.98 61.62 3dbx s VAL 37 Cb -0.16 -0.95 -0.03 0.00 0.00 0.00 0.00 36.38 35.23 3dbx s VAL 37 CO 0.03 0.34 -0.26 -1.81 0.00 0.00 0.00 175.10 173.40 3dbx s ASP 38 N 1.11 3.13 -0.11 3.32 1.01 0.52 -4.98 116.67 120.68 3dbx s ASP 38 Ca -0.07 -0.68 -0.05 0.00 0.71 0.00 0.00 52.55 52.47 3dbx s ASP 38 Cb -0.14 -0.23 -0.04 0.00 1.01 0.00 0.00 42.92 43.52 3dbx s ASP 38 CO -0.01 0.19 0.08 -0.76 0.21 0.00 0.00 175.17 174.88 3dbx s LEU 39 N -1.72 4.03 0.07 1.23 1.43 -1.26 -0.41 118.68 122.04 3dbx s LEU 39 Ca 0.12 0.32 0.09 0.00 -1.03 0.00 0.00 54.13 53.64 3dbx s LEU 39 Cb -0.10 -1.96 -0.03 0.00 0.03 0.00 0.00 46.19 44.13 3dbx s LEU 39 CO 0.04 0.39 -0.26 -0.76 0.23 0.00 0.00 176.35 176.00 3dbx s LEU 40 N -0.94 2.21 -0.14 1.79 1.43 0.62 0.15 118.68 123.81 3dbx s LEU 40 Ca 0.14 -0.63 -0.00 0.00 -1.03 0.00 0.00 54.13 52.61 3dbx s LEU 40 Cb -0.12 -1.22 0.03 0.00 0.03 0.00 0.00 46.19 44.91 3dbx s LEU 40 CO 0.03 0.22 -0.11 -0.75 0.23 0.00 0.00 176.35 175.97 3dbx s LYS 41 N -1.46 1.92 -1.57 1.70 2.20 -0.06 -2.13 119.74 120.34 3dbx s LYS 41 Ca 0.12 -0.44 -0.12 0.00 -0.36 0.00 0.00 55.97 55.16 3dbx s LYS 41 Cb -0.10 -1.90 0.09 0.00 -1.51 0.00 0.00 37.83 34.41 3dbx s LYS 41 CO 0.03 -0.27 0.78 0.09 -0.36 0.00 0.00 175.35 175.62 3dbx n ASN 42 N 4.84 -3.11 0.00 1.43 3.02 0.99 -1.53 115.26 120.90 3dbx n ASN 42 Ca -0.15 -0.92 0.00 0.00 -0.03 0.00 0.00 54.58 53.48 3dbx n ASN 42 Cb 0.50 -3.28 0.00 0.00 -0.61 0.00 0.00 39.78 36.38 3dbx n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dbx n GLY 43 N -1.62 2.11 3.59 7.41 0.00 -1.26 -5.02 105.19 110.39 3dbx n GLY 43 Ca -0.03 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.64 3dbx n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3dbx s GLU 44 N -0.38 3.26 -0.01 1.61 2.02 -0.58 -5.01 118.70 119.61 3dbx s GLU 44 Ca 0.00 -0.47 -0.38 0.00 0.02 0.00 0.00 54.97 54.13 3dbx s GLU 44 Cb 0.00 -2.82 -0.17 0.00 0.10 0.00 0.00 34.13 31.23 3dbx s GLU 44 CO 0.00 0.50 1.35 -2.13 0.02 0.00 0.00 175.26 174.99 3dbx n ARG 45 N 2.76 0.85 -2.85 1.61 0.63 -1.26 -0.88 116.66 117.51 3dbx n ARG 45 Ca -0.18 0.31 -0.40 0.00 -0.92 0.00 0.00 57.85 56.66 3dbx n ARG 45 Cb 0.53 -1.92 -0.05 0.00 0.45 0.00 0.00 32.46 31.47 3dbx n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3dbx s ILE 46 N 0.90 4.45 0.03 5.15 1.01 0.12 -4.83 121.20 128.03 3dbx s ILE 46 Ca 0.89 1.88 -0.19 0.00 0.00 0.00 0.00 60.65 63.23 3dbx s ILE 46 Cb -1.06 -4.23 -0.20 0.00 0.01 0.00 0.00 42.46 36.97 3dbx s ILE 46 CO 0.53 0.41 1.17 -0.33 0.00 0.00 0.00 174.94 176.72 3dbx h GLU 47 N 5.06 0.47 -3.85 2.79 4.39 -1.93 -3.41 114.58 118.10 3dbx h GLU 47 Ca -0.44 -0.43 -0.78 0.00 0.34 0.00 0.00 59.36 58.05 3dbx h GLU 47 Cb 1.21 0.10 -0.27 0.00 -0.10 0.00 0.00 28.75 29.69 3dbx h GLU 47 CO 0.70 1.07 0.02 0.15 -1.16 0.00 0.00 179.01 179.78 3dbx s LYS 48 N -3.48 3.44 -0.07 2.33 -0.14 -1.26 -4.99 119.74 115.56 3dbx s LYS 48 Ca -0.13 -2.37 0.02 0.00 -1.36 0.00 0.00 55.97 52.13 3dbx s LYS 48 Cb 0.05 -4.35 0.02 0.00 -1.68 0.00 0.00 37.83 31.86 3dbx s LYS 48 CO 0.82 -1.28 -0.11 0.08 -0.76 0.00 0.00 175.35 174.10 3dbx s VAL 49 N 0.33 1.08 0.38 3.17 1.01 -1.26 -4.73 120.40 120.38 3dbx s VAL 49 Ca 0.16 -0.42 0.07 0.00 0.00 0.00 0.00 61.98 61.79 3dbx s VAL 49 Cb -0.13 -1.01 -0.01 0.00 0.00 0.00 0.00 36.38 35.22 3dbx s VAL 49 CO -0.07 0.35 0.47 -1.61 0.00 0.00 0.00 175.10 174.24 3dbx s GLU 50 N 0.91 2.87 0.16 2.72 0.41 0.26 -4.92 118.70 121.11 3dbx s GLU 50 Ca -0.10 -1.22 -0.13 0.00 -0.41 0.00 0.00 54.97 53.12 3dbx s GLU 50 Cb -0.15 -2.68 0.01 0.00 -1.78 0.00 0.00 34.13 29.53 3dbx s GLU 50 CO 0.01 -0.10 0.37 -3.38 -0.49 0.00 0.00 175.26 171.67 3dbx s HIS 51 N -2.30 0.10 0.83 1.61 -3.43 -1.26 -1.13 115.29 109.71 3dbx s HIS 51 Ca 0.49 -0.46 -0.10 0.00 -0.80 0.00 0.00 55.06 54.18 3dbx s HIS 51 Cb -0.08 0.14 0.13 0.00 -1.43 0.00 0.00 32.58 31.34 3dbx s HIS 51 CO 0.31 -0.76 1.16 -1.54 -2.00 0.00 0.00 174.74 171.91 3dbx s SER 52 N -2.90 3.99 0.10 7.38 1.04 -0.05 -4.99 113.70 118.27 3dbx s SER 52 Ca 0.11 0.29 -0.30 0.00 0.48 0.00 0.00 55.95 56.53 3dbx s SER 52 Cb 0.02 -0.62 -0.06 0.00 0.10 0.00 0.00 66.02 65.46 3dbx s SER 52 CO -0.04 -2.16 1.13 -1.81 0.98 0.00 0.00 173.24 171.34 3dbx s ASP 53 N -4.72 7.19 0.07 7.02 1.01 -1.26 -4.77 116.67 121.22 3dbx s ASP 53 Ca 0.67 2.01 -0.35 0.00 0.71 0.00 0.00 52.55 55.59 3dbx s ASP 53 Cb -0.07 -2.59 -0.14 0.00 1.01 0.00 0.00 42.92 41.13 3dbx s ASP 53 CO 0.49 -0.34 1.63 -0.11 0.21 0.00 0.00 175.17 177.05 3dbx n LEU 54 N 3.24 2.95 0.00 1.23 7.94 -1.26 -4.89 117.00 126.21 3dbx n LEU 54 Ca 0.06 1.06 0.00 0.00 -1.11 0.00 0.00 56.01 56.02 3dbx n LEU 54 Cb 0.47 -1.37 0.00 0.00 0.53 0.00 0.00 43.42 43.05 3dbx n LEU 54 CO 0.54 -0.34 0.00 -0.24 -1.11 0.00 0.00 177.39 176.24 3dbx n SER 55 N 4.15 0.27 -3.80 1.96 2.88 -1.14 -5.02 113.62 112.93 3dbx n SER 55 Ca 0.19 -0.47 -0.10 0.00 -1.33 0.00 0.00 58.87 57.16 3dbx n SER 55 Cb 0.27 0.00 -0.07 0.00 -0.75 0.00 0.00 64.21 63.66 3dbx n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3dbx s PHE 56 N -1.26 0.03 0.64 0.66 -0.12 -1.26 -1.84 117.98 114.83 3dbx s PHE 56 Ca 0.00 -0.38 0.03 0.00 -0.05 0.00 0.00 56.93 56.53 3dbx s PHE 56 Cb 0.00 0.03 0.10 0.00 -0.63 0.00 0.00 43.02 42.52 3dbx s PHE 56 CO 0.00 -0.56 0.89 -1.12 -0.05 0.00 0.00 175.22 174.38 3dbx s SER 57 N -2.66 4.74 0.52 1.98 0.01 -0.11 -4.95 113.70 113.24 3dbx s SER 57 Ca 0.02 -0.47 0.24 0.00 1.31 0.00 0.00 55.95 57.06 3dbx s SER 57 Cb 0.03 -0.06 1.35 0.00 0.21 0.00 0.00 66.02 67.55 3dbx s SER 57 CO -0.09 -1.57 1.98 0.07 0.41 0.00 0.00 173.24 174.04 3dbx h LYS 58 N -0.19 0.06 -0.40 12.44 -0.00 -2.03 0.17 116.57 126.62 3dbx h LYS 58 Ca -0.35 -0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.29 3dbx h LYS 58 Cb 1.28 -0.01 0.00 0.00 -0.00 0.00 0.00 32.23 33.49 3dbx h LYS 58 CO 0.42 0.04 0.00 -0.40 -0.00 0.00 0.00 179.45 179.51 3dbx n ASP 59 N -4.39 1.66 0.00 7.07 3.85 -1.26 -4.88 116.55 118.60 3dbx n ASP 59 Ca 0.11 -2.08 0.00 0.00 -0.71 0.00 0.00 54.79 52.11 3dbx n ASP 59 Cb 0.60 -0.26 0.00 0.00 -1.35 0.00 0.00 41.12 40.11 3dbx n ASP 59 CO 0.00 0.00 0.00 0.79 -1.01 0.00 0.00 177.20 176.98 3dbx n TRP 60 N 0.24 0.00 -3.01 2.11 7.02 0.58 -5.02 117.44 119.37 3dbx n TRP 60 Ca 0.09 0.00 -0.33 0.00 -1.02 0.00 0.00 57.50 56.23 3dbx n TRP 60 Cb 0.30 -0.18 -0.06 0.00 -2.42 0.00 0.00 31.31 28.94 3dbx n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3dbx s SER 61 N -3.12 6.89 0.40 -0.99 1.04 -1.26 -4.70 113.70 111.97 3dbx s SER 61 Ca 0.00 1.46 -0.05 0.00 0.48 0.00 0.00 55.95 57.84 3dbx s SER 61 Cb 0.00 -2.45 -0.04 0.00 0.10 0.00 0.00 66.02 63.63 3dbx s SER 61 CO 0.00 -0.22 0.69 -0.36 0.98 0.00 0.00 173.24 174.33 3dbx s PHE 62 N -1.98 3.51 0.02 5.02 0.08 0.40 -0.93 117.98 124.10 3dbx s PHE 62 Ca 0.55 0.75 -0.06 0.00 0.12 0.00 0.00 56.93 58.29 3dbx s PHE 62 Cb -0.11 -2.22 -0.01 0.00 -0.57 0.00 0.00 43.02 40.11 3dbx s PHE 62 CO 0.17 -0.08 0.11 1.52 -0.10 0.00 0.00 175.22 176.84 3dbx s TYR 63 N -2.45 0.13 -0.08 0.36 -0.85 -0.77 -1.36 117.35 112.33 3dbx s TYR 63 Ca 0.46 -0.33 -0.11 0.00 -0.52 0.00 0.00 57.07 56.57 3dbx s TYR 63 Cb -0.10 -0.10 0.03 0.00 0.38 0.00 0.00 41.96 42.16 3dbx s TYR 63 CO 0.37 -0.31 0.28 -0.51 -1.52 0.00 0.00 175.55 173.86 3dbx s LEU 64 N -1.72 0.93 -0.21 -3.49 1.43 -0.14 -2.87 118.68 112.62 3dbx s LEU 64 Ca -0.11 0.42 -0.04 0.00 -1.03 0.00 0.00 54.13 53.37 3dbx s LEU 64 Cb -0.05 1.03 -0.01 0.00 0.03 0.00 0.00 46.19 47.19 3dbx s LEU 64 CO -0.01 -0.20 -0.04 -0.22 0.23 0.00 0.00 176.35 176.11 3dbx s LEU 65 N -0.28 2.98 -0.02 1.79 2.96 -1.26 -1.23 118.68 123.62 3dbx s LEU 65 Ca -0.04 -0.33 -0.01 0.00 -0.22 0.00 0.00 54.13 53.53 3dbx s LEU 65 Cb -0.03 -1.75 -0.04 0.00 0.50 0.00 0.00 46.19 44.87 3dbx s LEU 65 CO 0.01 0.02 0.10 -0.31 -1.32 0.00 0.00 176.35 174.85 3dbx s TYR 66 N 1.23 3.34 0.16 5.38 2.02 0.06 -0.87 117.35 128.66 3dbx s TYR 66 Ca 0.03 0.25 -0.20 0.00 -0.37 0.00 0.00 57.07 56.79 3dbx s TYR 66 Cb -0.14 -1.77 0.05 0.00 -0.40 0.00 0.00 41.96 39.69 3dbx s TYR 66 CO -0.01 0.58 0.52 1.52 -1.57 0.00 0.00 175.55 176.59 3dbx s TYR 67 N -1.18 -0.35 -0.22 2.71 1.13 -0.28 0.11 117.35 119.28 3dbx s TYR 67 Ca 0.22 0.07 -0.25 0.00 -1.41 0.00 0.00 57.07 55.70 3dbx s TYR 67 Cb -0.12 0.43 0.07 0.00 -1.10 0.00 0.00 41.96 41.23 3dbx s TYR 67 CO 0.13 -0.81 0.68 -0.08 -2.51 0.00 0.00 175.55 172.96 3dbx s THR 68 N -3.79 0.00 0.17 -3.49 -1.32 -0.52 -0.57 115.64 106.12 3dbx s THR 68 Ca 0.03 -0.01 -0.30 0.00 -1.21 0.00 0.00 61.69 60.20 3dbx s THR 68 Cb -0.00 -0.96 -0.08 0.00 -1.51 0.00 0.00 72.50 69.95 3dbx s THR 68 CO -0.11 -0.00 1.31 -0.70 -2.21 0.00 0.00 174.62 172.91 3dbx s GLU 69 N 0.08 4.39 0.11 7.08 2.12 -1.26 -0.29 118.70 130.92 3dbx s GLU 69 Ca -0.02 2.03 -0.08 0.00 0.36 0.00 0.00 54.97 57.25 3dbx s GLU 69 Cb -0.04 -3.22 -0.01 0.00 0.26 0.00 0.00 34.13 31.13 3dbx s GLU 69 CO 0.03 -0.27 0.21 -0.59 -0.54 0.00 0.00 175.26 174.09 3dbx s PHE 70 N 0.34 0.26 -0.30 5.30 -0.71 -0.40 -4.87 117.98 117.59 3dbx s PHE 70 Ca 0.58 -0.67 0.02 0.00 -1.04 0.00 0.00 56.93 55.82 3dbx s PHE 70 Cb -0.36 -0.08 0.07 0.00 -1.21 0.00 0.00 43.02 41.45 3dbx s PHE 70 CO 0.36 -0.59 -0.02 0.99 -1.34 0.00 0.00 175.22 174.62 3dbx s THR 71 N -3.90 2.40 0.59 -4.49 2.01 -1.26 -0.15 115.64 110.83 3dbx s THR 71 Ca 0.09 -1.86 -0.20 0.00 0.31 0.00 0.00 61.69 60.03 3dbx s THR 71 Cb 0.05 -2.54 -0.03 0.00 0.01 0.00 0.00 72.50 69.98 3dbx s THR 71 CO -0.07 -0.27 1.30 -2.84 -0.69 0.00 0.00 174.62 172.04 3dbx s PRO 72 N 1.06 2.93 0.04 4.92 0.02 -1.26 -4.81 135.00 137.90 3dbx s PRO 72 Ca -0.01 2.08 -0.02 0.00 0.02 0.00 0.00 61.00 63.06 3dbx s PRO 72 Cb -0.20 -2.05 -0.03 0.00 0.02 0.00 0.00 34.50 32.24 3dbx s PRO 72 CO -0.05 -1.31 0.02 0.99 -0.33 0.00 0.00 177.00 176.31 3dbx s THR 73 N -1.40 0.17 0.46 0.99 2.01 -1.26 -0.85 115.64 115.76 3dbx s THR 73 Ca 0.76 -1.36 0.12 0.00 0.31 0.00 0.00 61.69 61.52 3dbx s THR 73 Cb -0.37 -1.03 0.28 0.00 0.01 0.00 0.00 72.50 71.39 3dbx s THR 73 CO 0.41 -0.75 2.09 -0.33 -0.69 0.00 0.00 174.62 175.35 3dbx h GLU 74 N 3.63 0.28 0.00 4.92 5.08 -1.97 -2.95 114.58 123.56 3dbx h GLU 74 Ca -0.33 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.01 3dbx h GLU 74 Cb 1.17 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.36 3dbx h GLU 74 CO 0.55 0.18 -0.64 1.63 -1.00 0.00 0.00 179.01 179.73 3dbx n LYS 75 N -4.50 0.24 -3.92 2.33 5.02 -1.26 -4.92 118.16 111.15 3dbx n LYS 75 Ca 0.01 0.06 -0.37 0.00 -2.02 0.00 0.00 58.31 56.00 3dbx n LYS 75 Cb 0.13 -1.65 -0.06 0.00 -0.02 0.00 0.00 35.03 33.43 3dbx n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3dbx s ASP 76 N -3.99 6.26 -0.10 4.39 1.01 -1.12 -5.05 116.67 118.08 3dbx s ASP 76 Ca 0.07 0.43 -0.02 0.00 0.71 0.00 0.00 52.55 53.73 3dbx s ASP 76 Cb 0.14 -2.01 -0.03 0.00 1.01 0.00 0.00 42.92 42.03 3dbx s ASP 76 CO 0.72 0.40 -0.01 -0.70 0.21 0.00 0.00 175.17 175.79 3dbx s GLU 77 N -0.95 3.14 0.20 8.23 2.12 -1.26 -4.72 118.70 125.46 3dbx s GLU 77 Ca 0.14 -0.45 0.11 0.00 0.36 0.00 0.00 54.97 55.14 3dbx s GLU 77 Cb -0.12 -2.81 -0.04 0.00 0.26 0.00 0.00 34.13 31.41 3dbx s GLU 77 CO 0.04 0.58 -0.23 0.71 -0.54 0.00 0.00 175.26 175.82 3dbx s TYR 78 N -0.55 2.22 0.19 5.30 2.02 -1.26 -0.01 117.35 125.25 3dbx s TYR 78 Ca 0.09 -0.37 -0.23 0.00 -0.37 0.00 0.00 57.07 56.18 3dbx s TYR 78 Cb -0.12 -1.08 0.05 0.00 -0.40 0.00 0.00 41.96 40.41 3dbx s TYR 78 CO 0.02 0.50 0.76 0.00 -1.57 0.00 0.00 175.55 175.26 3dbx s ALA 79 N -1.84 -1.49 -0.07 3.71 0.00 -0.90 -0.57 121.76 120.59 3dbx s ALA 79 Ca 0.21 0.16 0.04 0.00 0.00 0.00 0.00 51.96 52.37 3dbx s ALA 79 Cb -0.07 0.76 0.00 0.00 0.00 0.00 0.00 23.12 23.81 3dbx s ALA 79 CO 0.10 -0.92 -0.20 0.00 0.00 0.00 0.00 175.76 174.74 3dbx s ARG 81 N 0.25 3.13 -0.09 0.00 3.52 0.45 -0.98 118.95 125.23 3dbx s ARG 81 Ca -0.11 -0.81 0.03 0.00 -0.13 0.00 0.00 55.73 54.71 3dbx s ARG 81 Cb -0.15 -2.49 0.01 0.00 -1.56 0.00 0.00 34.95 30.75 3dbx s ARG 81 CO 0.05 0.06 -0.19 0.08 -0.81 0.00 0.00 175.30 174.50 3dbx s VAL 82 N 0.66 1.68 -0.01 7.11 1.01 -0.25 -0.35 120.40 130.24 3dbx s VAL 82 Ca -0.10 -0.79 0.07 0.00 0.00 0.00 0.00 61.98 61.16 3dbx s VAL 82 Cb -0.16 -1.48 -0.02 0.00 0.00 0.00 0.00 36.38 34.72 3dbx s VAL 82 CO 0.02 0.48 -0.23 0.21 0.00 0.00 0.00 175.10 175.58 3dbx s ASN 83 N 0.53 3.33 -0.03 3.32 3.84 0.63 -1.28 114.94 125.28 3dbx s ASN 83 Ca -0.16 -0.42 -0.26 0.00 0.21 0.00 0.00 52.86 52.23 3dbx s ASN 83 Cb -0.17 -0.46 0.06 0.00 -0.55 0.00 0.00 41.25 40.12 3dbx s ASN 83 CO 0.06 0.31 0.57 -2.28 -2.79 0.00 0.00 177.10 172.97 3dbx s HIS 84 N -0.68 -0.51 0.61 0.43 5.65 -1.26 -1.54 115.29 117.98 3dbx s HIS 84 Ca 0.11 0.82 0.32 0.00 0.25 0.00 0.00 55.06 56.56 3dbx s HIS 84 Cb -0.10 0.32 1.88 0.00 -1.18 0.00 0.00 32.58 33.50 3dbx s HIS 84 CO 0.00 -0.56 2.23 -0.24 -0.65 0.00 0.00 174.74 175.52 3dbx h VAL 85 N 3.18 0.41 0.00 0.89 3.04 -1.95 0.39 116.25 122.21 3dbx h VAL 85 Ca -0.28 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.41 3dbx h VAL 85 Cb 1.16 0.95 0.00 0.00 -2.01 0.00 0.00 31.29 31.39 3dbx h VAL 85 CO 0.40 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.31 3dbx n THR 86 N -3.68 0.32 -4.21 3.17 -2.24 -1.26 -4.78 114.28 101.59 3dbx n THR 86 Ca -0.02 0.08 -0.35 0.00 -2.27 0.00 0.00 64.05 61.49 3dbx n THR 86 Cb 0.15 -0.67 -0.09 0.00 -2.10 0.00 0.00 70.33 67.62 3dbx n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3dbx s LEU 87 N -2.89 3.75 0.16 3.22 1.43 0.13 -5.00 118.68 119.48 3dbx s LEU 87 Ca 0.15 0.17 0.06 0.00 -1.03 0.00 0.00 54.13 53.48 3dbx s LEU 87 Cb 0.16 -1.89 -0.04 0.00 0.03 0.00 0.00 46.19 44.45 3dbx s LEU 87 CO 0.42 0.33 1.37 0.77 0.23 0.00 0.00 176.35 179.47 3dbx h SER 88 N 5.55 0.07 -5.00 2.29 4.64 -1.86 -3.44 113.55 115.79 3dbx h SER 88 Ca -0.47 -0.06 -0.16 0.00 -0.47 0.00 0.00 61.79 60.62 3dbx h SER 88 Cb 1.19 -0.02 -0.16 0.00 -0.31 0.00 0.00 62.40 63.10 3dbx h SER 88 CO 0.59 0.93 -0.69 0.00 -0.87 0.00 0.00 176.83 176.79 3dbx s GLN 89 N -3.02 0.64 0.35 4.77 -2.07 -1.26 -5.12 119.66 113.94 3dbx s GLN 89 Ca -0.01 -1.16 -0.28 0.00 -1.82 0.00 0.00 55.36 52.09 3dbx s GLN 89 Cb 0.11 0.05 -0.12 0.00 -1.09 0.00 0.00 33.01 31.96 3dbx s GLN 89 CO 0.81 -0.07 1.35 -2.30 -1.32 0.00 0.00 175.29 173.77 3dbx n PRO 90 N 0.30 2.28 -3.23 9.60 -0.02 -1.26 -4.93 135.00 137.74 3dbx n PRO 90 Ca -0.15 0.80 -0.39 0.00 -2.02 0.00 0.00 63.50 61.74 3dbx n PRO 90 Cb 0.60 -2.43 -0.06 0.00 -0.02 0.00 0.00 33.50 31.59 3dbx n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3dbx s LYS 91 N -1.85 4.26 -0.17 -0.52 2.20 -0.41 -4.91 119.74 118.34 3dbx s LYS 91 Ca 0.55 0.48 -0.04 0.00 -0.36 0.00 0.00 55.97 56.61 3dbx s LYS 91 Cb -0.55 -3.52 -0.03 0.00 -1.51 0.00 0.00 37.83 32.23 3dbx s LYS 91 CO 0.62 -0.06 -0.02 0.42 -0.36 0.00 0.00 175.35 175.95 3dbx s ILE 92 N 1.31 3.93 -0.23 5.43 1.01 -1.26 -1.09 121.20 130.31 3dbx s ILE 92 Ca 0.26 -0.33 0.02 0.00 0.00 0.00 0.00 60.65 60.60 3dbx s ILE 92 Cb -0.16 -2.74 0.04 0.00 0.01 0.00 0.00 42.46 39.61 3dbx s ILE 92 CO 0.10 0.47 -0.15 -0.69 0.00 0.00 0.00 174.94 174.68 3dbx s VAL 93 N 0.58 2.15 0.45 2.92 1.01 -0.16 -4.97 120.40 122.38 3dbx s VAL 93 Ca -0.02 -1.32 -0.22 0.00 0.00 0.00 0.00 61.98 60.43 3dbx s VAL 93 Cb -0.14 -2.11 -0.09 0.00 0.00 0.00 0.00 36.38 34.05 3dbx s VAL 93 CO 0.02 0.22 1.04 -0.54 0.00 0.00 0.00 175.10 175.85 3dbx s LYS 94 N 1.19 3.95 -0.09 2.72 1.02 -1.26 -0.91 119.74 126.36 3dbx s LYS 94 Ca -0.03 1.42 -0.30 0.00 0.02 0.00 0.00 55.97 57.09 3dbx s LYS 94 Cb -0.17 -2.28 -0.02 0.00 -0.52 0.00 0.00 37.83 34.84 3dbx s LYS 94 CO -0.08 -0.31 1.16 -0.46 -0.92 0.00 0.00 175.35 174.73 3dbx s TRP 95 N -1.85 3.22 -0.33 3.18 -0.00 0.26 -4.91 118.94 118.52 3dbx s TRP 95 Ca 0.63 1.28 -0.22 0.00 -0.00 0.00 0.00 56.10 57.80 3dbx s TRP 95 Cb -0.19 -3.37 -0.00 0.00 -0.00 0.00 0.00 33.47 29.91 3dbx s TRP 95 CO 0.23 -1.09 0.70 0.34 -0.00 0.00 0.00 176.95 177.14 3dbx s ASP 96 N 1.45 6.54 0.50 5.86 -1.08 -1.26 -4.80 116.67 123.88 3dbx s ASP 96 Ca 0.53 0.42 0.29 0.00 -0.52 0.00 0.00 52.55 53.28 3dbx s ASP 96 Cb -0.22 -2.36 1.59 0.00 -1.46 0.00 0.00 42.92 40.47 3dbx s ASP 96 CO 0.19 -0.59 1.88 0.03 0.52 0.00 0.00 175.17 177.20 3dbx h ARG 97 N 8.28 0.00 0.00 4.34 3.08 -1.96 0.39 114.38 128.51 3dbx h ARG 97 Ca -0.26 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.79 3dbx h ARG 97 Cb 1.11 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.16 3dbx h ARG 97 CO 0.85 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.50 3dbx n ASP 98 N -2.61 0.00 -0.19 7.04 8.00 -1.26 -4.53 116.55 123.00 3dbx n ASP 98 Ca -0.02 0.47 0.02 0.00 0.71 0.00 0.00 54.79 55.97 3dbx n ASP 98 Cb 0.16 -0.48 0.02 0.00 -0.02 0.00 0.00 41.12 40.80 3dbx n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04