#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cdg s ILE 1 N 0.00 2.71 -0.11 1.12 1.01 -1.26 -5.03 121.20 119.64 3cdg s ILE 1 Ca 0.00 0.66 -0.03 0.00 0.00 0.00 0.00 60.65 61.28 3cdg s ILE 1 Cb 0.00 -3.39 0.04 0.00 0.01 0.00 0.00 42.46 39.12 3cdg s ILE 1 CO 0.00 0.11 0.04 -1.10 0.00 0.00 0.00 174.94 173.99 3cdg s GLN 2 N -2.10 0.35 0.49 2.79 -0.21 -1.26 -4.54 119.66 115.18 3cdg s GLN 2 Ca 0.54 0.01 0.07 0.00 0.02 0.00 0.00 55.36 56.00 3cdg s GLN 2 Cb -0.38 -1.31 0.02 0.00 1.00 0.00 0.00 33.01 32.34 3cdg s GLN 2 CO 0.49 -0.46 0.46 1.03 -2.12 0.00 0.00 175.29 174.69 3cdg s ARG 3 N 2.02 2.39 -0.08 2.91 0.52 0.57 -4.91 118.95 122.38 3cdg s ARG 3 Ca 0.03 -1.73 0.04 0.00 -0.52 0.00 0.00 55.73 53.54 3cdg s ARG 3 Cb -0.14 -2.32 0.00 0.00 0.52 0.00 0.00 34.95 33.01 3cdg s ARG 3 CO -0.06 -0.46 -0.19 0.99 0.02 0.00 0.00 175.30 175.59 3cdg s THR 4 N -2.62 1.65 0.48 0.02 2.01 -1.25 -3.31 115.64 112.62 3cdg s THR 4 Ca 0.45 -0.79 -0.23 0.00 0.31 0.00 0.00 61.69 61.43 3cdg s THR 4 Cb -0.03 -1.45 -0.08 0.00 0.01 0.00 0.00 72.50 70.95 3cdg s THR 4 CO 0.27 0.47 1.24 -0.81 -0.69 0.00 0.00 174.62 175.11 3cdg n PRO 5 N 3.55 1.70 -3.84 4.92 -0.04 -1.26 -4.33 135.00 135.70 3cdg n PRO 5 Ca -0.20 0.61 -0.36 0.00 -0.04 0.00 0.00 63.50 63.51 3cdg n PRO 5 Cb 0.52 -2.40 -0.13 0.00 -0.04 0.00 0.00 33.50 31.46 3cdg n PRO 5 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 3cdg s LYS 6 N -2.47 3.25 -0.14 0.54 1.02 -0.12 -4.88 119.74 116.95 3cdg s LYS 6 Ca 0.66 -0.73 -0.06 0.00 0.02 0.00 0.00 55.97 55.86 3cdg s LYS 6 Cb -0.47 -3.18 -0.04 0.00 -0.52 0.00 0.00 37.83 33.62 3cdg s LYS 6 CO 0.54 -0.31 0.08 0.42 -0.92 0.00 0.00 175.35 175.16 3cdg s ILE 7 N 1.49 4.95 -0.06 2.17 1.01 -1.26 -2.30 121.20 127.19 3cdg s ILE 7 Ca 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 60.65 60.69 3cdg s ILE 7 Cb -0.16 -3.17 0.03 0.00 0.01 0.00 0.00 42.46 39.17 3cdg s ILE 7 CO -0.00 0.55 0.00 -1.10 0.00 0.00 0.00 174.94 174.39 3cdg s GLN 8 N -0.44 0.53 -0.19 2.79 -0.21 -1.10 -4.98 119.66 116.07 3cdg s GLN 8 Ca 0.10 0.11 -0.04 0.00 0.02 0.00 0.00 55.36 55.55 3cdg s GLN 8 Cb -0.12 -0.86 -0.02 0.00 1.00 0.00 0.00 33.01 33.01 3cdg s GLN 8 CO 0.02 -0.26 -0.04 0.08 -2.12 0.00 0.00 175.29 172.97 3cdg s VAL 9 N 1.76 3.66 0.17 1.09 1.01 -1.26 -1.03 120.40 125.80 3cdg s VAL 9 Ca 0.01 -0.42 -0.07 0.00 0.00 0.00 0.00 61.98 61.51 3cdg s VAL 9 Cb -0.13 -2.63 0.03 0.00 0.00 0.00 0.00 36.38 33.65 3cdg s VAL 9 CO -0.04 0.45 0.35 0.00 0.00 0.00 0.00 175.10 175.87 3cdg n TYR 10 N 4.15 -1.60 -4.44 5.22 4.11 -1.00 -4.47 117.16 119.13 3cdg n TYR 10 Ca -0.18 -0.82 -0.24 0.00 -0.00 0.00 0.00 57.90 56.66 3cdg n TYR 10 Cb 0.52 0.41 -0.10 0.00 -0.00 0.00 0.00 39.34 40.17 3cdg n TYR 10 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 3cdg s SER 11 N -1.92 3.71 -0.02 9.48 1.04 -1.26 -0.43 113.70 124.29 3cdg s SER 11 Ca 0.07 -0.95 -0.25 0.00 0.48 0.00 0.00 55.95 55.29 3cdg s SER 11 Cb -0.02 -0.37 -0.20 0.00 0.10 0.00 0.00 66.02 65.52 3cdg s SER 11 CO 0.05 0.05 1.24 -0.09 0.98 0.00 0.00 173.24 175.47 3cdg h ARG 12 N 2.34 0.04 -6.24 4.02 2.43 -1.72 -3.45 114.38 111.81 3cdg h ARG 12 Ca -0.41 -0.02 -0.56 0.00 -0.81 0.00 0.00 59.98 58.17 3cdg h ARG 12 Cb 1.25 0.00 -0.09 0.00 -0.42 0.00 0.00 29.97 30.71 3cdg h ARG 12 CO 0.59 0.56 -0.62 -1.01 -1.51 0.00 0.00 179.97 177.97 3cdg s HIS 13 N -4.11 2.84 0.17 2.20 3.76 -1.26 -5.06 115.29 113.84 3cdg s HIS 13 Ca -0.16 -0.17 -0.33 0.00 -0.15 0.00 0.00 55.06 54.26 3cdg s HIS 13 Cb 0.02 -1.30 -0.16 0.00 1.11 0.00 0.00 32.58 32.25 3cdg s HIS 13 CO 0.69 0.57 1.13 -2.30 -0.85 0.00 0.00 174.74 173.97 3cdg n PRO 14 N -0.71 1.09 -2.17 8.40 -0.02 -1.26 -4.82 135.00 135.51 3cdg n PRO 14 Ca -0.08 0.39 -0.43 0.00 -2.02 0.00 0.00 63.50 61.36 3cdg n PRO 14 Cb 0.57 -1.86 -0.02 0.00 -0.02 0.00 0.00 33.50 32.17 3cdg n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3cdg s ALA 15 N -0.25 3.19 -0.44 3.55 0.00 -1.26 -4.96 121.76 121.58 3cdg s ALA 15 Ca 0.73 0.30 0.03 0.00 0.00 0.00 0.00 51.96 53.02 3cdg s ALA 15 Cb -0.86 -3.88 0.12 0.00 0.00 0.00 0.00 23.12 18.50 3cdg s ALA 15 CO 0.53 -2.10 0.18 -2.00 0.00 0.00 0.00 175.76 172.38 3cdg s GLU 16 N 4.80 1.61 0.03 0.00 2.12 -1.26 -5.08 118.70 120.92 3cdg s GLU 16 Ca 0.69 -2.18 -0.17 0.00 0.36 0.00 0.00 54.97 53.67 3cdg s GLU 16 Cb -0.22 -3.00 -0.09 0.00 0.26 0.00 0.00 34.13 31.08 3cdg s GLU 16 CO 0.30 -1.06 0.42 0.09 -0.54 0.00 0.00 175.26 174.47 3cdg n ASN 17 N 3.64 -0.18 0.00 -1.70 3.02 -1.26 -1.55 115.26 117.23 3cdg n ASN 17 Ca 0.05 0.54 0.00 0.00 -0.03 0.00 0.00 54.58 55.14 3cdg n ASN 17 Cb 0.36 -0.44 0.00 0.00 -0.61 0.00 0.00 39.78 39.09 3cdg n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3cdg n GLY 18 N 0.78 2.09 3.80 7.41 0.00 -1.03 -5.01 105.19 113.23 3cdg n GLY 18 Ca 0.09 -0.41 -0.33 0.00 0.00 0.00 0.00 46.02 45.37 3cdg n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3cdg s LYS 19 N 0.00 3.44 -0.08 1.61 -0.14 -0.59 -4.88 119.74 119.10 3cdg s LYS 19 Ca 0.00 1.28 -0.27 0.00 -1.36 0.00 0.00 55.97 55.61 3cdg s LYS 19 Cb 0.00 -2.05 -0.02 0.00 -1.68 0.00 0.00 37.83 34.08 3cdg s LYS 19 CO 0.00 -0.72 0.89 0.45 -0.76 0.00 0.00 175.35 175.21 3cdg s SER 20 N -2.50 7.16 0.00 2.83 0.15 -1.26 -4.22 113.70 115.87 3cdg s SER 20 Ca 0.65 1.42 0.00 0.00 0.70 0.00 0.00 55.95 58.72 3cdg s SER 20 Cb -0.17 -2.51 0.00 0.00 -1.71 0.00 0.00 66.02 61.64 3cdg s SER 20 CO 0.32 -0.30 0.00 -3.20 1.20 0.00 0.00 173.24 171.26 3cdg n ASN 21 N 4.42 0.00 -3.72 5.45 2.85 0.23 -4.98 115.26 119.51 3cdg n ASN 21 Ca 0.05 0.00 -0.12 0.00 -0.11 0.00 0.00 54.58 54.40 3cdg n ASN 21 Cb 0.50 0.00 -0.11 0.00 1.24 0.00 0.00 39.78 41.41 3cdg n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3cdg s PHE 22 N 1.81 -0.48 -0.27 1.20 0.08 -1.26 -2.50 117.98 116.56 3cdg s PHE 22 Ca 0.00 1.10 -0.09 0.00 0.12 0.00 0.00 56.93 58.06 3cdg s PHE 22 Cb 0.00 0.18 -0.03 0.00 -0.57 0.00 0.00 43.02 42.60 3cdg s PHE 22 CO 0.00 -0.26 0.12 -1.17 -0.10 0.00 0.00 175.22 173.81 3cdg s LEU 23 N 0.83 3.74 0.11 -0.37 2.96 0.13 -1.71 118.68 124.37 3cdg s LEU 23 Ca -0.05 -0.23 0.05 0.00 -0.22 0.00 0.00 54.13 53.68 3cdg s LEU 23 Cb -0.06 -1.99 -0.04 0.00 0.50 0.00 0.00 46.19 44.60 3cdg s LEU 23 CO -0.06 -0.07 0.03 0.20 -1.32 0.00 0.00 176.35 175.12 3cdg s ASN 24 N 1.65 5.10 -0.13 3.68 0.01 0.42 -1.94 114.94 123.74 3cdg s ASN 24 Ca 0.06 -0.19 -0.03 0.00 -0.71 0.00 0.00 52.86 52.00 3cdg s ASN 24 Cb -0.16 -1.23 0.05 0.00 0.41 0.00 0.00 41.25 40.32 3cdg s ASN 24 CO 0.06 0.15 0.04 0.00 -1.51 0.00 0.00 177.10 175.84 3cdg s TYR 26 N 1.99 3.49 0.25 0.00 5.04 -0.19 -1.42 117.35 126.51 3cdg s TYR 26 Ca 0.02 -2.71 -0.16 0.00 -2.44 0.00 0.00 57.07 51.79 3cdg s TYR 26 Cb -0.15 -3.12 -0.08 0.00 0.35 0.00 0.00 41.96 38.96 3cdg s TYR 26 CO -0.07 -0.89 0.68 0.14 -1.34 0.00 0.00 175.55 174.07 3cdg s VAL 27 N 0.48 4.70 0.17 3.14 -7.23 -1.14 -2.71 120.40 117.81 3cdg s VAL 27 Ca 0.13 0.98 -0.24 0.00 -1.81 0.00 0.00 61.98 61.04 3cdg s VAL 27 Cb -0.22 -3.71 0.06 0.00 0.56 0.00 0.00 36.38 33.07 3cdg s VAL 27 CO -0.04 0.02 0.76 -0.94 -0.31 0.00 0.00 175.10 174.60 3cdg s SER 28 N -1.99 -0.35 -1.86 4.85 1.04 -0.97 -1.69 113.70 112.72 3cdg s SER 28 Ca 0.47 -0.29 0.00 0.00 0.48 0.00 0.00 55.95 56.61 3cdg s SER 28 Cb -0.13 0.58 0.00 0.00 0.10 0.00 0.00 66.02 66.57 3cdg s SER 28 CO 0.19 -1.02 0.00 0.61 0.98 0.00 0.00 173.24 174.00 3cdg n GLY 29 N -0.40 1.19 3.92 7.32 0.00 0.11 -0.94 105.19 116.39 3cdg n GLY 29 Ca -0.09 -0.12 -0.20 0.00 0.00 0.00 0.00 46.02 45.60 3cdg n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3cdg s PHE 30 N -2.76 3.10 -0.29 1.61 -0.71 -1.23 -3.97 117.98 113.74 3cdg s PHE 30 Ca 0.00 -0.20 -0.19 0.00 -1.04 0.00 0.00 56.93 55.50 3cdg s PHE 30 Cb 0.00 -1.78 0.14 0.00 -1.21 0.00 0.00 43.02 40.17 3cdg s PHE 30 CO 0.00 0.20 1.00 -1.58 -1.34 0.00 0.00 175.22 173.50 3cdg s HIS 31 N -2.18 -0.54 0.35 3.49 2.46 -1.21 -1.49 115.29 116.17 3cdg s HIS 31 Ca 0.40 1.15 -0.06 0.00 0.47 0.00 0.00 55.06 57.02 3cdg s HIS 31 Cb -0.08 0.36 0.09 0.00 -0.13 0.00 0.00 32.58 32.82 3cdg s HIS 31 CO 0.28 -0.27 0.35 -0.35 -2.47 0.00 0.00 174.74 172.29 3cdg n PRO 32 N 3.21 -1.31 0.09 2.88 -0.04 -1.26 -0.31 135.00 138.26 3cdg n PRO 32 Ca -0.17 -0.55 -0.05 0.00 -0.04 0.00 0.00 63.50 62.69 3cdg n PRO 32 Cb 0.57 -0.47 -0.02 0.00 -0.04 0.00 0.00 33.50 33.54 3cdg n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3cdg h SER 33 N -1.25 0.03 -2.16 3.54 4.64 -1.99 -3.44 113.55 112.91 3cdg h SER 33 Ca -0.13 -0.03 -0.55 0.00 -0.47 0.00 0.00 61.79 60.62 3cdg h SER 33 Cb 0.37 -0.01 -0.01 0.00 -0.31 0.00 0.00 62.40 62.44 3cdg h SER 33 CO 0.08 0.89 1.43 -1.81 -0.87 0.00 0.00 176.83 176.55 3cdg s ASP 34 N -6.78 5.40 0.04 4.97 1.01 -1.26 -4.94 116.67 115.10 3cdg s ASP 34 Ca -0.00 1.35 0.04 0.00 0.71 0.00 0.00 52.55 54.64 3cdg s ASP 34 Cb 0.11 -2.52 -0.02 0.00 1.01 0.00 0.00 42.92 41.50 3cdg s ASP 34 CO 0.80 -2.09 -0.11 -0.51 0.21 0.00 0.00 175.17 173.47 3cdg s ILE 35 N 8.61 0.88 -0.15 0.77 2.07 -1.26 -4.48 121.20 127.64 3cdg s ILE 35 Ca 0.89 -0.97 -0.03 0.00 -1.41 0.00 0.00 60.65 59.13 3cdg s ILE 35 Cb -0.24 -0.83 -0.02 0.00 0.13 0.00 0.00 42.46 41.50 3cdg s ILE 35 CO 0.31 -0.11 -0.07 -1.61 -1.91 0.00 0.00 174.94 171.55 3cdg s GLU 36 N -1.21 3.58 -0.02 3.50 2.02 -0.42 -5.01 118.70 121.14 3cdg s GLU 36 Ca -0.02 -0.57 0.02 0.00 0.02 0.00 0.00 54.97 54.42 3cdg s GLU 36 Cb -0.08 -2.83 0.00 0.00 0.10 0.00 0.00 34.13 31.33 3cdg s GLU 36 CO 0.01 0.23 -0.05 0.08 0.02 0.00 0.00 175.26 175.54 3cdg s VAL 37 N 0.37 0.48 -0.00 2.63 1.01 -1.26 -0.98 120.40 122.65 3cdg s VAL 37 Ca -0.06 -0.21 0.02 0.00 0.00 0.00 0.00 61.98 61.74 3cdg s VAL 37 Cb -0.15 -0.44 -0.01 0.00 0.00 0.00 0.00 36.38 35.78 3cdg s VAL 37 CO 0.04 0.16 -0.08 -1.81 0.00 0.00 0.00 175.10 173.41 3cdg s ASP 38 N 0.19 0.92 -0.01 3.32 1.01 -0.44 -5.01 116.67 116.64 3cdg s ASP 38 Ca -0.02 -0.18 -0.03 0.00 0.71 0.00 0.00 52.55 53.03 3cdg s ASP 38 Cb -0.06 -0.09 -0.04 0.00 1.01 0.00 0.00 42.92 43.74 3cdg s ASP 38 CO -0.00 0.07 0.18 -0.76 0.21 0.00 0.00 175.17 174.87 3cdg s LEU 39 N -0.32 4.37 -0.11 1.23 1.43 -1.26 -1.31 118.68 122.72 3cdg s LEU 39 Ca 0.02 0.36 0.01 0.00 -1.03 0.00 0.00 54.13 53.49 3cdg s LEU 39 Cb -0.04 -2.59 0.02 0.00 0.03 0.00 0.00 46.19 43.61 3cdg s LEU 39 CO -0.00 0.27 -0.11 -0.76 0.23 0.00 0.00 176.35 175.98 3cdg s LEU 40 N -1.89 1.44 -0.72 1.79 1.43 -0.62 -0.55 118.68 119.56 3cdg s LEU 40 Ca 0.27 -0.35 -0.12 0.00 -1.03 0.00 0.00 54.13 52.90 3cdg s LEU 40 Cb -0.13 -0.93 0.19 0.00 0.03 0.00 0.00 46.19 45.35 3cdg s LEU 40 CO 0.18 -0.06 0.64 -0.75 0.23 0.00 0.00 176.35 176.59 3cdg s LYS 41 N 1.36 3.24 -0.68 1.70 2.20 0.39 -1.84 119.74 126.11 3cdg s LYS 41 Ca -0.01 -2.32 0.00 0.00 -0.36 0.00 0.00 55.97 53.29 3cdg s LYS 41 Cb -0.14 -4.25 0.00 0.00 -1.51 0.00 0.00 37.83 31.94 3cdg s LYS 41 CO -0.05 -1.27 0.00 0.09 -0.36 0.00 0.00 175.35 173.76 3cdg n ASN 42 N 4.14 -4.12 0.00 1.43 5.03 0.00 -1.95 115.26 119.79 3cdg n ASN 42 Ca 0.07 0.16 0.00 0.00 0.87 0.00 0.00 54.58 55.68 3cdg n ASN 42 Cb 0.44 -2.18 0.00 0.00 -1.02 0.00 0.00 39.78 37.01 3cdg n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3cdg n GLY 43 N -1.74 0.84 3.72 7.41 0.00 -1.26 -5.06 105.19 109.10 3cdg n GLY 43 Ca -0.06 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.56 3cdg n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3cdg s GLU 44 N -0.42 4.46 -0.13 1.61 2.56 -0.82 -5.02 118.70 120.93 3cdg s GLU 44 Ca 0.00 0.97 -0.29 0.00 0.00 0.00 0.00 54.97 55.65 3cdg s GLU 44 Cb 0.00 -3.44 -0.03 0.00 2.00 0.00 0.00 34.13 32.65 3cdg s GLU 44 CO 0.00 0.06 1.50 0.50 -0.56 0.00 0.00 175.26 176.76 3cdg s ARG 45 N 0.78 4.11 -0.14 4.30 3.52 -1.26 -0.46 118.95 129.79 3cdg s ARG 45 Ca 0.40 1.87 -0.29 0.00 -0.13 0.00 0.00 55.73 57.57 3cdg s ARG 45 Cb -0.18 -3.92 -0.02 0.00 -1.56 0.00 0.00 34.95 29.27 3cdg s ARG 45 CO 0.20 -0.90 1.31 0.42 -0.81 0.00 0.00 175.30 175.51 3cdg s ILE 46 N 4.12 4.18 0.36 4.11 1.01 0.29 -4.92 121.20 130.34 3cdg s ILE 46 Ca 0.66 1.44 -0.07 0.00 0.00 0.00 0.00 60.65 62.68 3cdg s ILE 46 Cb -0.27 -3.93 -0.06 0.00 0.01 0.00 0.00 42.46 38.21 3cdg s ILE 46 CO 0.24 -0.11 0.67 -1.61 0.00 0.00 0.00 174.94 174.13 3cdg s GLU 47 N 3.40 3.69 -0.86 2.79 2.02 -1.26 -4.17 118.70 124.31 3cdg s GLU 47 Ca 0.57 0.23 -0.02 0.00 0.02 0.00 0.00 54.97 55.77 3cdg s GLU 47 Cb -0.24 -2.51 0.00 0.00 0.10 0.00 0.00 34.13 31.49 3cdg s GLU 47 CO 0.17 0.07 0.31 1.63 0.02 0.00 0.00 175.26 177.46 3cdg n LYS 48 N -1.20 -2.55 -2.77 1.61 5.02 -1.26 -5.01 118.16 112.00 3cdg n LYS 48 Ca 0.00 0.50 -0.42 0.00 -2.02 0.00 0.00 58.31 56.38 3cdg n LYS 48 Cb 0.54 -4.52 -0.03 0.00 -0.02 0.00 0.00 35.03 31.00 3cdg n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3cdg s VAL 49 N -2.86 4.81 0.66 -0.18 1.01 -1.26 -4.95 120.40 117.63 3cdg s VAL 49 Ca 0.15 1.86 0.02 0.00 0.00 0.00 0.00 61.98 64.01 3cdg s VAL 49 Cb -0.07 -4.23 0.10 0.00 0.00 0.00 0.00 36.38 32.18 3cdg s VAL 49 CO 0.19 -0.02 0.91 -1.61 0.00 0.00 0.00 175.10 174.57 3cdg s GLU 50 N 2.30 1.97 -0.08 2.72 2.02 -1.09 -4.89 118.70 121.65 3cdg s GLU 50 Ca 0.43 -1.18 -0.27 0.00 0.02 0.00 0.00 54.97 53.97 3cdg s GLU 50 Cb -0.17 -2.43 0.06 0.00 0.10 0.00 0.00 34.13 31.69 3cdg s GLU 50 CO 0.13 -1.18 0.61 -3.38 0.02 0.00 0.00 175.26 171.46 3cdg s HIS 51 N -2.96 -0.59 1.25 1.61 -3.43 -1.26 -1.93 115.29 107.97 3cdg s HIS 51 Ca 0.64 1.10 -0.15 0.00 -0.80 0.00 0.00 55.06 55.84 3cdg s HIS 51 Cb -0.06 0.33 0.32 0.00 -1.43 0.00 0.00 32.58 31.73 3cdg s HIS 51 CO 0.42 -0.52 0.99 -1.54 -2.00 0.00 0.00 174.74 172.09 3cdg s SER 52 N -0.93 0.28 0.15 7.38 1.04 -0.00 -4.93 113.70 116.69 3cdg s SER 52 Ca -0.09 1.35 -0.29 0.00 0.48 0.00 0.00 55.95 57.39 3cdg s SER 52 Cb -0.02 -2.07 -0.07 0.00 0.10 0.00 0.00 66.02 63.96 3cdg s SER 52 CO 0.07 -4.61 0.93 -1.81 0.98 0.00 0.00 173.24 168.80 3cdg s ASP 53 N -2.60 7.52 -0.39 7.02 1.01 -1.26 -4.72 116.67 123.24 3cdg s ASP 53 Ca 0.69 1.80 -0.27 0.00 0.71 0.00 0.00 52.55 55.48 3cdg s ASP 53 Cb -0.23 -2.58 -0.05 0.00 1.01 0.00 0.00 42.92 41.07 3cdg s ASP 53 CO 0.64 0.03 2.18 -0.22 0.21 0.00 0.00 175.17 178.00 3cdg s LEU 54 N -0.44 3.42 0.50 1.23 2.96 -1.26 -4.92 118.68 120.16 3cdg s LEU 54 Ca 0.44 1.28 0.05 0.00 -0.22 0.00 0.00 54.13 55.67 3cdg s LEU 54 Cb -0.24 -2.99 0.00 0.00 0.50 0.00 0.00 46.19 43.46 3cdg s LEU 54 CO 0.30 -2.34 0.25 -0.55 -1.32 0.00 0.00 176.35 172.69 3cdg s SER 55 N 9.44 4.47 0.09 3.68 0.15 -1.25 -5.04 113.70 125.24 3cdg s SER 55 Ca 0.92 -1.30 -0.06 0.00 0.70 0.00 0.00 55.95 56.20 3cdg s SER 55 Cb -0.22 0.22 -0.01 0.00 -1.71 0.00 0.00 66.02 64.29 3cdg s SER 55 CO 0.29 -0.90 0.14 0.72 1.20 0.00 0.00 173.24 174.69 3cdg s PHE 56 N -2.75 0.31 0.33 3.44 -0.12 -1.26 -2.51 117.98 115.41 3cdg s PHE 56 Ca 0.29 -0.76 0.05 0.00 -0.05 0.00 0.00 56.93 56.46 3cdg s PHE 56 Cb 0.00 -0.16 0.05 0.00 -0.63 0.00 0.00 43.02 42.27 3cdg s PHE 56 CO 0.17 -0.52 0.38 -1.13 -0.05 0.00 0.00 175.22 174.07 3cdg n SER 57 N -0.04 1.52 -0.11 1.98 3.41 0.23 -4.93 113.62 115.69 3cdg n SER 57 Ca -0.13 -1.96 0.27 0.00 -0.26 0.00 0.00 58.87 56.78 3cdg n SER 57 Cb 0.62 -0.16 0.69 0.00 -0.26 0.00 0.00 64.21 65.10 3cdg n SER 57 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 3cdg h LYS 58 N 0.00 0.00 -0.55 4.33 6.56 -2.03 0.13 116.57 125.01 3cdg h LYS 58 Ca -0.17 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.42 3cdg h LYS 58 Cb 0.72 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.38 3cdg h LYS 58 CO 0.26 0.00 0.00 -0.40 -2.06 0.00 0.00 179.45 177.25 3cdg n ASP 59 N -3.79 3.48 0.00 0.86 5.68 -1.26 -4.94 116.55 116.58 3cdg n ASP 59 Ca 0.17 -2.00 0.00 0.00 -0.50 0.00 0.00 54.79 52.46 3cdg n ASP 59 Cb 1.02 -0.37 0.00 0.00 -1.14 0.00 0.00 41.12 40.63 3cdg n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3cdg n TRP 60 N 1.12 0.00 -2.48 2.11 7.02 0.47 -5.05 117.44 120.63 3cdg n TRP 60 Ca 0.19 0.00 -0.32 0.00 -1.02 0.00 0.00 57.50 56.34 3cdg n TRP 60 Cb 0.53 0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.38 3cdg n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3cdg s SER 61 N -2.94 6.67 0.38 -0.99 1.04 -1.26 -4.75 113.70 111.86 3cdg s SER 61 Ca 0.00 1.60 0.05 0.00 0.48 0.00 0.00 55.95 58.08 3cdg s SER 61 Cb 0.00 -2.52 -0.01 0.00 0.10 0.00 0.00 66.02 63.60 3cdg s SER 61 CO 0.00 -0.55 0.54 -0.36 0.98 0.00 0.00 173.24 173.85 3cdg s PHE 62 N -2.52 3.13 -0.20 5.02 0.08 -0.55 -0.60 117.98 122.35 3cdg s PHE 62 Ca 0.60 -0.09 -0.17 0.00 0.12 0.00 0.00 56.93 57.39 3cdg s PHE 62 Cb -0.10 -2.12 0.05 0.00 -0.57 0.00 0.00 43.02 40.29 3cdg s PHE 62 CO 0.27 -0.15 0.52 1.52 -0.10 0.00 0.00 175.22 177.28 3cdg s TYR 63 N -2.31 -0.59 0.09 0.36 -0.85 -1.04 0.06 117.35 113.07 3cdg s TYR 63 Ca 0.46 1.41 0.04 0.00 -0.52 0.00 0.00 57.07 58.46 3cdg s TYR 63 Cb -0.10 0.22 -0.03 0.00 0.38 0.00 0.00 41.96 42.43 3cdg s TYR 63 CO 0.33 -0.29 -0.10 -0.51 -1.52 0.00 0.00 175.55 173.46 3cdg s LEU 64 N 0.43 2.39 -0.27 -3.49 1.43 -0.68 -3.86 118.68 114.62 3cdg s LEU 64 Ca -0.01 -0.79 0.03 0.00 -1.03 0.00 0.00 54.13 52.33 3cdg s LEU 64 Cb -0.04 -0.29 0.07 0.00 0.03 0.00 0.00 46.19 45.95 3cdg s LEU 64 CO -0.01 -0.25 -0.06 -0.22 0.23 0.00 0.00 176.35 176.03 3cdg s LEU 65 N -2.35 3.43 0.16 1.79 2.96 -1.26 -2.89 118.68 120.52 3cdg s LEU 65 Ca 0.04 -1.48 -0.13 0.00 -0.22 0.00 0.00 54.13 52.34 3cdg s LEU 65 Cb -0.04 -1.45 -0.07 0.00 0.50 0.00 0.00 46.19 45.13 3cdg s LEU 65 CO -0.00 -0.24 0.54 -0.31 -1.32 0.00 0.00 176.35 175.02 3cdg s TYR 66 N 1.15 3.56 -0.20 5.38 1.51 -0.51 -0.82 117.35 127.43 3cdg s TYR 66 Ca -0.04 1.00 -0.28 0.00 -1.01 0.00 0.00 57.07 56.74 3cdg s TYR 66 Cb -0.19 -2.33 0.11 0.00 -0.11 0.00 0.00 41.96 39.44 3cdg s TYR 66 CO -0.06 0.40 0.95 1.52 -1.11 0.00 0.00 175.55 177.25 3cdg s TYR 67 N -1.54 -0.48 -0.01 2.71 1.13 -0.81 -0.80 117.35 117.56 3cdg s TYR 67 Ca 0.39 0.99 -0.05 0.00 -1.41 0.00 0.00 57.07 57.00 3cdg s TYR 67 Cb -0.14 0.40 0.00 0.00 -1.10 0.00 0.00 41.96 41.12 3cdg s TYR 67 CO 0.19 -0.33 0.10 -0.08 -2.51 0.00 0.00 175.55 172.92 3cdg s THR 68 N -0.50 0.06 0.25 -3.49 -1.32 -0.82 -2.67 115.64 107.15 3cdg s THR 68 Ca -0.01 -0.51 -0.30 0.00 -1.21 0.00 0.00 61.69 59.66 3cdg s THR 68 Cb -0.02 -0.32 -0.09 0.00 -1.51 0.00 0.00 72.50 70.56 3cdg s THR 68 CO -0.00 -0.28 1.25 -0.70 -2.21 0.00 0.00 174.62 172.67 3cdg s GLU 69 N -0.94 4.45 0.23 7.08 -6.30 -1.26 -0.69 118.70 121.27 3cdg s GLU 69 Ca -0.10 2.01 -0.21 0.00 -2.50 0.00 0.00 54.97 54.17 3cdg s GLU 69 Cb -0.06 -3.17 0.03 0.00 0.00 0.00 0.00 34.13 30.94 3cdg s GLU 69 CO 0.01 -0.11 0.65 -0.59 0.02 0.00 0.00 175.26 175.23 3cdg s PHE 70 N -0.50 -0.25 -0.21 5.30 -0.71 -1.04 -4.88 117.98 115.69 3cdg s PHE 70 Ca 0.51 -0.12 -0.02 0.00 -1.04 0.00 0.00 56.93 56.27 3cdg s PHE 70 Cb -0.36 0.60 0.06 0.00 -1.21 0.00 0.00 43.02 42.11 3cdg s PHE 70 CO 0.42 -1.07 0.01 0.99 -1.34 0.00 0.00 175.22 174.23 3cdg s THR 71 N -3.87 0.86 0.93 -4.49 2.01 -1.26 0.75 115.64 110.57 3cdg s THR 71 Ca 0.09 -0.80 -0.11 0.00 0.31 0.00 0.00 61.69 61.18 3cdg s THR 71 Cb -0.04 -1.30 0.15 0.00 0.01 0.00 0.00 72.50 71.33 3cdg s THR 71 CO 0.00 -0.18 1.10 -2.16 -0.69 0.00 0.00 174.62 172.69 3cdg s PRO 72 N 1.70 0.91 0.26 4.92 0.04 -1.26 -4.84 135.00 136.72 3cdg s PRO 72 Ca -0.02 1.16 -0.13 0.00 0.04 0.00 0.00 61.00 62.05 3cdg s PRO 72 Cb -0.18 -1.74 -0.00 0.00 0.04 0.00 0.00 34.50 32.62 3cdg s PRO 72 CO -0.08 -2.58 0.50 0.99 0.04 0.00 0.00 177.00 175.87 3cdg s THR 73 N -2.73 0.00 -2.18 1.26 2.01 -1.26 -2.47 115.64 110.27 3cdg s THR 73 Ca 0.65 -1.39 0.29 0.00 0.31 0.00 0.00 61.69 61.55 3cdg s THR 73 Cb -0.21 -2.24 0.73 0.00 0.01 0.00 0.00 72.50 70.79 3cdg s THR 73 CO 0.59 0.00 1.98 -0.62 -0.69 0.00 0.00 174.62 175.88 3cdg n GLU 74 N -0.40 1.27 -0.00 4.92 1.02 -1.26 -3.55 120.64 122.64 3cdg n GLU 74 Ca -0.02 -0.39 0.01 0.00 -0.02 0.00 0.00 57.16 56.75 3cdg n GLU 74 Cb 0.62 -1.47 -0.02 0.00 -0.02 0.00 0.00 31.44 30.55 3cdg n GLU 74 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 3cdg n LYS 75 N -0.51 0.58 -3.15 3.49 2.85 -1.26 -5.00 118.16 115.16 3cdg n LYS 75 Ca 0.21 -0.02 -0.40 0.00 -1.05 0.00 0.00 58.31 57.05 3cdg n LYS 75 Cb 0.20 -1.03 -0.06 0.00 -0.65 0.00 0.00 35.03 33.49 3cdg n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 3cdg s ASP 76 N -2.23 6.66 -0.13 -5.58 1.01 -1.23 -5.06 116.67 110.12 3cdg s ASP 76 Ca -0.01 0.80 -0.05 0.00 0.71 0.00 0.00 52.55 54.01 3cdg s ASP 76 Cb 0.02 -2.33 -0.04 0.00 1.01 0.00 0.00 42.92 41.58 3cdg s ASP 76 CO 0.11 -0.24 0.05 -1.61 0.21 0.00 0.00 175.17 173.69 3cdg s GLU 77 N 1.77 3.46 0.22 8.23 2.02 -1.26 -4.50 118.70 128.64 3cdg s GLU 77 Ca 0.28 -0.34 0.10 0.00 0.02 0.00 0.00 54.97 55.03 3cdg s GLU 77 Cb -0.16 -3.02 -0.05 0.00 0.10 0.00 0.00 34.13 31.00 3cdg s GLU 77 CO 0.10 0.54 -0.19 0.71 0.02 0.00 0.00 175.26 176.44 3cdg s TYR 78 N -0.41 2.07 0.23 1.61 2.02 -1.26 -0.82 117.35 120.80 3cdg s TYR 78 Ca 0.09 -0.42 -0.10 0.00 -0.37 0.00 0.00 57.07 56.27 3cdg s TYR 78 Cb -0.12 -0.96 0.04 0.00 -0.40 0.00 0.00 41.96 40.52 3cdg s TYR 78 CO 0.02 0.51 0.53 0.00 -1.57 0.00 0.00 175.55 175.05 3cdg n ALA 79 N -0.19 -1.23 -3.71 3.71 0.00 -0.77 -0.62 120.51 117.70 3cdg n ALA 79 Ca -0.09 -0.79 -0.26 0.00 0.00 0.00 0.00 53.44 52.30 3cdg n ALA 79 Cb 0.59 0.61 -0.17 0.00 0.00 0.00 0.00 19.45 20.48 3cdg n ALA 79 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3cdg s ARG 81 N 1.96 3.90 -0.12 0.00 3.52 -0.42 -1.53 118.95 126.26 3cdg s ARG 81 Ca 0.01 -0.35 0.03 0.00 -0.13 0.00 0.00 55.73 55.29 3cdg s ARG 81 Cb -0.16 -3.67 0.01 0.00 -1.56 0.00 0.00 34.95 29.57 3cdg s ARG 81 CO -0.07 -0.21 -0.21 0.08 -0.81 0.00 0.00 175.30 174.08 3cdg s VAL 82 N 1.76 1.94 -0.02 7.11 1.01 -0.34 -1.33 120.40 130.53 3cdg s VAL 82 Ca 0.07 -0.92 0.07 0.00 0.00 0.00 0.00 61.98 61.19 3cdg s VAL 82 Cb -0.16 -1.71 -0.02 0.00 0.00 0.00 0.00 36.38 34.49 3cdg s VAL 82 CO 0.11 0.53 -0.22 0.21 0.00 0.00 0.00 175.10 175.72 3cdg s ASN 83 N 0.67 3.36 0.04 3.32 3.84 -0.15 -0.51 114.94 125.51 3cdg s ASN 83 Ca -0.11 -0.40 -0.22 0.00 0.21 0.00 0.00 52.86 52.34 3cdg s ASN 83 Cb -0.16 -0.49 0.05 0.00 -0.55 0.00 0.00 41.25 40.10 3cdg s ASN 83 CO 0.02 0.32 0.50 -2.28 -2.79 0.00 0.00 177.10 172.87 3cdg s HIS 84 N -0.67 -0.40 -0.79 0.43 5.65 -1.26 -1.30 115.29 116.95 3cdg s HIS 84 Ca 0.11 0.46 0.05 0.00 0.25 0.00 0.00 55.06 55.92 3cdg s HIS 84 Cb -0.10 0.31 0.25 0.00 -1.18 0.00 0.00 32.58 31.86 3cdg s HIS 84 CO -0.00 -0.62 1.12 1.55 -0.65 0.00 0.00 174.74 176.15 3cdg n VAL 85 N 0.50 1.72 -0.43 0.89 3.14 -1.26 -0.94 118.33 121.95 3cdg n VAL 85 Ca -0.19 0.55 0.07 0.00 -2.96 0.00 0.00 64.34 61.82 3cdg n VAL 85 Cb 0.60 -1.55 0.21 0.00 -1.06 0.00 0.00 33.84 32.04 3cdg n VAL 85 CO 0.00 0.00 0.00 0.35 -6.46 0.00 0.00 176.83 170.72 3cdg n THR 86 N -1.65 1.39 -3.85 1.55 -2.24 -1.26 -4.89 114.28 103.33 3cdg n THR 86 Ca -0.00 -1.22 -0.36 0.00 -2.27 0.00 0.00 64.05 60.20 3cdg n THR 86 Cb 0.03 0.29 -0.13 0.00 -2.10 0.00 0.00 70.33 68.41 3cdg n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3cdg s LEU 87 N -1.51 3.62 0.64 3.22 1.43 -0.11 -4.96 118.68 121.01 3cdg s LEU 87 Ca 0.33 -0.82 0.17 0.00 -1.03 0.00 0.00 54.13 52.77 3cdg s LEU 87 Cb 0.20 -1.79 0.80 0.00 0.03 0.00 0.00 46.19 45.43 3cdg s LEU 87 CO 0.16 -0.18 1.42 0.77 0.23 0.00 0.00 176.35 178.75 3cdg h SER 88 N 8.13 0.00 -4.63 2.29 4.64 -1.90 -3.42 113.55 118.66 3cdg h SER 88 Ca -0.31 0.00 0.26 0.00 -0.47 0.00 0.00 61.79 61.27 3cdg h SER 88 Cb 1.11 0.00 -0.17 0.00 -0.31 0.00 0.00 62.40 63.03 3cdg h SER 88 CO 0.59 0.00 0.79 0.00 -0.87 0.00 0.00 176.83 177.34 3cdg s GLN 89 N -4.18 0.38 0.22 4.77 0.00 -1.26 -5.14 119.66 114.45 3cdg s GLN 89 Ca -0.02 -0.16 -0.30 0.00 -0.00 0.00 0.00 55.36 54.88 3cdg s GLN 89 Cb 0.07 0.16 -0.16 0.00 0.00 0.00 0.00 33.01 33.08 3cdg s GLN 89 CO 0.23 -0.17 0.91 -0.35 0.00 0.00 0.00 175.29 175.91 3cdg n PRO 90 N -0.20 0.84 -3.99 9.60 -0.04 -1.26 -4.93 135.00 135.02 3cdg n PRO 90 Ca -0.02 0.30 -0.35 0.00 -0.04 0.00 0.00 63.50 63.38 3cdg n PRO 90 Cb 0.59 -1.59 -0.13 0.00 -0.04 0.00 0.00 33.50 32.33 3cdg n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3cdg s LYS 91 N -1.03 3.53 -0.19 0.54 2.20 0.34 -4.92 119.74 120.21 3cdg s LYS 91 Ca 0.65 -0.56 -0.04 0.00 -0.36 0.00 0.00 55.97 55.67 3cdg s LYS 91 Cb -0.83 -3.08 -0.02 0.00 -1.51 0.00 0.00 37.83 32.39 3cdg s LYS 91 CO 0.57 -0.09 -0.02 0.42 -0.36 0.00 0.00 175.35 175.87 3cdg s ILE 92 N 1.24 3.79 -0.19 5.43 1.01 -1.26 -1.20 121.20 130.03 3cdg s ILE 92 Ca 0.03 -0.38 -0.00 0.00 0.00 0.00 0.00 60.65 60.30 3cdg s ILE 92 Cb -0.15 -2.69 0.01 0.00 0.01 0.00 0.00 42.46 39.64 3cdg s ILE 92 CO 0.01 0.45 -0.15 0.54 0.00 0.00 0.00 174.94 175.78 3cdg s VAL 93 N 0.89 2.48 0.35 2.92 0.11 -0.58 -4.96 120.40 121.61 3cdg s VAL 93 Ca 0.00 -0.80 -0.21 0.00 -2.93 0.00 0.00 61.98 58.04 3cdg s VAL 93 Cb -0.14 -2.07 -0.10 0.00 -1.53 0.00 0.00 36.38 32.54 3cdg s VAL 93 CO 0.02 0.51 0.87 -1.59 -3.33 0.00 0.00 175.10 171.57 3cdg s LYS 94 N 1.26 4.26 0.09 1.54 -2.85 -1.26 -1.46 119.74 121.31 3cdg s LYS 94 Ca 0.03 1.03 -0.30 0.00 -1.00 0.00 0.00 55.97 55.73 3cdg s LYS 94 Cb -0.14 -2.48 -0.06 0.00 -2.06 0.00 0.00 37.83 33.10 3cdg s LYS 94 CO -0.08 0.14 1.20 -0.46 0.10 0.00 0.00 175.35 176.25 3cdg s TRP 95 N -1.92 3.44 -0.10 1.78 -0.00 0.21 -4.91 118.94 117.45 3cdg s TRP 95 Ca 0.55 1.33 0.01 0.00 -0.00 0.00 0.00 56.10 57.99 3cdg s TRP 95 Cb -0.13 -3.42 0.02 0.00 -0.00 0.00 0.00 33.47 29.95 3cdg s TRP 95 CO 0.18 -1.25 -0.11 0.34 -0.00 0.00 0.00 176.95 176.10 3cdg s ASP 96 N 0.86 2.20 0.00 5.86 -1.08 -1.26 -4.76 116.67 118.48 3cdg s ASP 96 Ca 0.57 -0.35 0.00 0.00 -0.52 0.00 0.00 52.55 52.25 3cdg s ASP 96 Cb -0.30 -0.94 0.00 0.00 -1.46 0.00 0.00 42.92 40.22 3cdg s ASP 96 CO 0.31 -0.04 0.84 -2.11 0.52 0.00 0.00 175.17 174.68 3cdg n ARG 97 N 4.46 0.85 0.00 4.34 1.85 -1.26 -2.08 116.66 124.82 3cdg n ARG 97 Ca -0.17 0.00 0.06 0.00 -1.00 0.00 0.00 57.85 56.74 3cdg n ARG 97 Cb 0.51 -1.01 -0.04 0.00 -1.05 0.00 0.00 32.46 30.87 3cdg n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3cdg n ASP 98 N -0.48 0.99 0.00 2.89 8.00 -1.26 -4.87 116.55 121.82 3cdg n ASP 98 Ca 0.00 -1.00 0.00 0.00 0.71 0.00 0.00 54.79 54.50 3cdg n ASP 98 Cb 0.01 0.76 0.00 0.00 -0.02 0.00 0.00 41.12 41.87 3cdg n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04