#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3pdz n LYS 2 N 0.00 0.00 -1.50 0.54 5.02 -1.26 -4.87 118.16 116.09 3pdz n LYS 2 Ca 0.00 0.00 -0.17 0.00 -2.02 0.00 0.00 58.31 56.12 3pdz n LYS 2 Cb 0.00 0.00 -0.16 0.00 -0.02 0.00 0.00 35.03 34.85 3pdz n LYS 2 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 3pdz n PRO 3 N -3.22 0.20 0.00 1.97 -0.02 -1.26 -0.40 135.00 132.26 3pdz n PRO 3 Ca 0.00 -0.36 0.00 0.00 -2.02 0.00 0.00 63.50 61.12 3pdz n PRO 3 Cb 0.00 -2.04 0.00 0.00 -0.02 0.00 0.00 33.50 31.44 3pdz n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3pdz n GLY 4 N 5.93 3.06 3.76 -1.23 0.00 -1.26 -5.01 105.19 110.44 3pdz n GLY 4 Ca 0.56 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 46.19 3pdz n GLY 4 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3pdz s ASP 5 N -0.53 5.91 0.18 1.61 2.15 0.46 -4.67 116.67 121.77 3pdz s ASP 5 Ca 0.00 2.84 -0.16 0.00 0.43 0.00 0.00 52.55 55.65 3pdz s ASP 5 Cb 0.00 -2.65 -0.07 0.00 -0.30 0.00 0.00 42.92 39.90 3pdz s ASP 5 CO 0.00 -1.15 0.62 -0.63 -0.17 0.00 0.00 175.17 173.84 3pdz s ILE 6 N -1.23 4.74 0.15 4.11 1.09 -1.26 -2.09 121.20 126.71 3pdz s ILE 6 Ca 0.61 1.01 -0.02 0.00 -1.10 0.00 0.00 60.65 61.15 3pdz s ILE 6 Cb -0.42 -3.78 -0.04 0.00 -1.06 0.00 0.00 42.46 37.16 3pdz s ILE 6 CO 0.53 0.22 0.10 0.72 -0.10 0.00 0.00 174.94 176.42 3pdz s PHE 7 N -1.50 0.87 0.03 3.97 -0.12 -0.53 -4.89 117.98 115.82 3pdz s PHE 7 Ca 0.40 -1.21 0.05 0.00 -0.05 0.00 0.00 56.93 56.11 3pdz s PHE 7 Cb -0.16 -0.45 -0.02 0.00 -0.63 0.00 0.00 43.02 41.77 3pdz s PHE 7 CO 0.20 -0.57 -0.14 -1.83 -0.05 0.00 0.00 175.22 172.83 3pdz s GLU 8 N -4.06 0.95 -0.32 1.99 -1.05 -1.26 0.16 118.70 115.11 3pdz s GLU 8 Ca 0.27 -0.72 -0.11 0.00 -0.15 0.00 0.00 54.97 54.25 3pdz s GLU 8 Cb 0.07 -0.95 -0.02 0.00 -0.44 0.00 0.00 34.13 32.79 3pdz s GLU 8 CO 0.04 0.24 0.20 0.54 0.95 0.00 0.00 175.26 177.23 3pdz s VAL 9 N -0.78 5.04 -0.93 1.83 0.11 0.68 -4.92 120.40 121.43 3pdz s VAL 9 Ca 0.02 -0.23 -0.01 0.00 -2.93 0.00 0.00 61.98 58.83 3pdz s VAL 9 Cb -0.07 -3.55 0.29 0.00 -1.53 0.00 0.00 36.38 31.52 3pdz s VAL 9 CO 0.01 0.06 1.27 1.21 -3.33 0.00 0.00 175.10 174.32 3pdz n GLU 10 N 5.06 3.93 -2.69 1.54 4.07 -1.21 -0.58 120.64 130.75 3pdz n GLU 10 Ca -0.13 -4.61 -0.27 0.00 -0.06 0.00 0.00 57.16 52.09 3pdz n GLU 10 Cb 0.50 -2.43 0.00 0.00 -0.06 0.00 0.00 31.44 29.46 3pdz n GLU 10 CO 0.00 0.00 0.00 -1.17 -0.06 0.00 0.00 177.13 175.90 3pdz s LEU 11 N -2.83 3.62 -0.69 4.31 2.96 0.50 -4.85 118.68 121.69 3pdz s LEU 11 Ca 0.35 0.83 -0.17 0.00 -0.22 0.00 0.00 54.13 54.92 3pdz s LEU 11 Cb 0.09 -3.76 0.15 0.00 0.50 0.00 0.00 46.19 43.17 3pdz s LEU 11 CO 0.05 -0.61 0.72 0.00 -1.32 0.00 0.00 176.35 175.19 3pdz s ALA 12 N -2.72 3.68 -0.33 5.97 0.00 -1.26 0.22 121.76 127.31 3pdz s ALA 12 Ca 0.47 -2.72 0.00 0.00 0.00 0.00 0.00 51.96 49.72 3pdz s ALA 12 Cb -0.10 -3.52 0.00 0.00 0.00 0.00 0.00 23.12 19.50 3pdz s ALA 12 CO 0.44 -2.32 0.24 1.17 0.00 0.00 0.00 175.76 175.29 3pdz n LYS 13 N 5.35 0.29 -4.33 0.00 3.00 -1.15 -4.43 118.16 116.88 3pdz n LYS 13 Ca 0.01 0.00 -0.34 0.00 -0.00 0.00 0.00 58.31 57.98 3pdz n LYS 13 Cb 0.44 -1.29 -0.15 0.00 0.00 0.00 0.00 35.03 34.03 3pdz n LYS 13 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.40 176.60 3pdz s ASN 14 N 0.44 3.77 -0.22 3.14 0.01 -1.22 -4.59 114.94 116.27 3pdz s ASN 14 Ca 0.00 -0.46 0.00 0.00 -0.71 0.00 0.00 52.86 51.69 3pdz s ASN 14 Cb 0.00 -1.60 0.00 0.00 0.41 0.00 0.00 41.25 40.06 3pdz s ASN 14 CO 0.00 0.05 0.00 -0.67 -1.51 0.00 0.00 177.10 174.97 3pdz n ASP 15 N 4.28 -5.20 -3.52 -1.22 -0.08 -1.26 -4.91 116.55 104.65 3pdz n ASP 15 Ca -0.19 0.05 0.00 0.00 -1.51 0.00 0.00 54.79 53.14 3pdz n ASP 15 Cb 0.51 -2.88 -0.04 0.00 2.34 0.00 0.00 41.12 41.05 3pdz n ASP 15 CO 0.00 0.00 0.00 0.20 0.12 0.00 0.00 177.20 177.52 3pdz s ASN 16 N -2.11 -0.84 0.48 1.67 0.01 -1.26 -5.13 114.94 107.76 3pdz s ASN 16 Ca 0.00 1.15 0.00 0.00 -0.71 0.00 0.00 52.86 53.30 3pdz s ASN 16 Cb 0.00 1.94 0.00 0.00 0.41 0.00 0.00 41.25 43.60 3pdz s ASN 16 CO 0.00 -0.16 0.00 -1.20 -1.51 0.00 0.00 177.10 174.23 3pdz n SER 17 N 5.17 0.00 -2.64 -1.22 7.64 -1.26 -4.38 113.62 116.92 3pdz n SER 17 Ca -0.11 -0.68 -0.06 0.00 1.01 0.00 0.00 58.87 59.03 3pdz n SER 17 Cb 0.51 0.00 0.04 0.00 -1.01 0.00 0.00 64.21 63.75 3pdz n SER 17 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 3pdz n LEU 18 N 0.00 0.00 -2.00 -3.43 7.99 -1.26 -2.30 117.00 116.00 3pdz n LEU 18 Ca 0.00 -0.53 -0.04 0.00 -0.01 0.00 0.00 56.01 55.44 3pdz n LEU 18 Cb 0.00 -0.19 0.05 0.00 -0.11 0.00 0.00 43.42 43.17 3pdz n LEU 18 CO 0.00 -0.65 0.51 0.61 -1.51 0.00 0.00 177.39 176.35 3pdz n GLY 19 N 2.92 1.36 3.48 -0.72 0.00 -1.26 -3.61 105.19 107.35 3pdz n GLY 19 Ca 0.04 -0.10 -0.33 0.00 0.00 0.00 0.00 46.02 45.63 3pdz n GLY 19 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3pdz s ILE 20 N 0.08 3.28 -0.57 -0.61 2.07 -1.26 -1.06 121.20 123.13 3pdz s ILE 20 Ca 0.05 -0.62 -0.18 0.00 -1.41 0.00 0.00 60.65 58.49 3pdz s ILE 20 Cb 0.27 -2.33 0.11 0.00 0.13 0.00 0.00 42.46 40.63 3pdz s ILE 20 CO -0.08 0.57 0.65 -0.55 -1.91 0.00 0.00 174.94 173.62 3pdz s SER 21 N -0.42 6.19 0.28 4.50 0.15 -1.14 -4.91 113.70 118.34 3pdz s SER 21 Ca 0.05 -1.48 -0.03 0.00 0.70 0.00 0.00 55.95 55.19 3pdz s SER 21 Cb -0.12 -2.28 -0.05 0.00 -1.71 0.00 0.00 66.02 61.86 3pdz s SER 21 CO 0.02 -1.04 0.51 0.68 1.20 0.00 0.00 173.24 174.61 3pdz s VAL 22 N 2.43 5.08 0.32 4.45 -7.23 -1.26 -1.49 120.40 122.70 3pdz s VAL 22 Ca 0.10 -0.15 -0.06 0.00 -1.81 0.00 0.00 61.98 60.05 3pdz s VAL 22 Cb -0.25 -3.76 0.00 0.00 0.56 0.00 0.00 36.38 32.93 3pdz s VAL 22 CO 0.06 -0.34 0.49 0.28 -0.31 0.00 0.00 175.10 175.28 3pdz s THR 23 N -2.08 0.00 0.00 5.32 -1.32 -1.17 -4.75 115.64 111.64 3pdz s THR 23 Ca 0.42 -1.51 0.00 0.00 -1.21 0.00 0.00 61.69 59.39 3pdz s THR 23 Cb -0.11 -2.55 0.00 0.00 -1.51 0.00 0.00 72.50 68.33 3pdz s THR 23 CO 0.31 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 173.33 3pdz n GLY 24 N -0.50 1.49 5.00 6.08 0.00 -1.26 -3.11 105.19 112.88 3pdz n GLY 24 Ca -0.01 -0.55 0.00 0.00 0.00 0.00 0.00 46.02 45.46 3pdz n GLY 24 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3pdz n GLY 25 N 0.00 -0.02 1.50 -0.02 0.00 -1.23 -2.38 105.19 103.05 3pdz n GLY 25 Ca 0.00 -0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.82 3pdz n GLY 25 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 3pdz n VAL 26 N 0.00 0.62 -1.11 1.61 0.24 -1.26 -3.86 118.33 114.57 3pdz n VAL 26 Ca 0.00 -0.22 -0.33 0.00 -2.04 0.00 0.00 64.34 61.75 3pdz n VAL 26 Cb 0.00 0.00 -0.02 0.00 -1.47 0.00 0.00 33.84 32.35 3pdz n VAL 26 CO 0.00 0.00 0.00 -0.46 -2.14 0.00 0.00 176.83 174.23 3pdz n ASN 27 N 0.96 6.21 0.06 -1.34 0.23 -1.25 -3.84 115.26 116.30 3pdz n ASN 27 Ca 0.07 -2.51 0.00 0.00 -0.53 0.00 0.00 54.58 51.61 3pdz n ASN 27 Cb 0.14 -1.35 0.00 0.00 -2.08 0.00 0.00 39.78 36.50 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -0.93 0.00 0.00 177.26 176.74 3pdz n THR 28 N 4.19 0.00 0.00 5.53 -1.04 -1.26 -4.95 114.28 116.75 3pdz n THR 28 Ca 0.60 0.00 -0.12 0.00 -2.04 0.00 0.00 64.05 62.48 3pdz n THR 28 Cb 0.22 -0.06 -0.08 0.00 -1.82 0.00 0.00 70.33 68.58 3pdz n THR 28 CO 0.00 0.00 0.00 0.28 -0.64 0.00 0.00 175.07 174.71 3pdz h SER 29 N 0.00 0.03 -2.57 8.00 0.02 -1.92 -3.45 113.55 113.65 3pdz h SER 29 Ca 0.00 -0.27 -0.17 0.00 -0.84 0.00 0.00 61.79 60.51 3pdz h SER 29 Cb 0.00 -0.01 0.08 0.00 0.14 0.00 0.00 62.40 62.61 3pdz h SER 29 CO 0.00 0.29 0.13 1.33 -1.14 0.00 0.00 176.83 177.43 3pdz n VAL 30 N -4.94 0.00 0.00 2.27 0.24 -1.25 -5.01 118.33 109.64 3pdz n VAL 30 Ca -0.08 -0.33 0.00 0.00 -2.04 0.00 0.00 64.34 61.90 3pdz n VAL 30 Cb 0.16 -1.51 0.00 0.00 -1.47 0.00 0.00 33.84 31.01 3pdz n VAL 30 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 3pdz n ARG 31 N -2.47 0.00 0.00 7.34 5.12 -1.26 -4.79 116.66 120.61 3pdz n ARG 31 Ca 0.07 0.24 0.00 0.00 -1.93 0.00 0.00 57.85 56.22 3pdz n ARG 31 Cb 0.24 -1.06 0.00 0.00 -1.16 0.00 0.00 32.46 30.49 3pdz n ARG 31 CO 0.00 0.00 0.00 -2.39 -1.93 0.00 0.00 177.63 173.31 3pdz n HIS 32 N -0.87 0.00 -1.66 -1.55 1.44 -1.26 -4.78 115.22 106.54 3pdz n HIS 32 Ca 0.00 0.00 -0.02 0.00 -2.01 0.00 0.00 57.72 55.69 3pdz n HIS 32 Cb 0.00 0.05 -0.02 0.00 0.12 0.00 0.00 29.99 30.14 3pdz n HIS 32 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 3pdz n GLY 33 N 2.71 0.17 3.91 -1.39 0.00 -1.26 -3.87 105.19 105.45 3pdz n GLY 33 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 3pdz n GLY 33 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3pdz s GLY 34 N -0.33 1.84 0.13 -0.02 0.00 -1.25 -2.44 107.32 105.26 3pdz s GLY 34 Ca 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 44.72 44.14 3pdz s GLY 34 CO 0.00 -0.48 0.29 -1.50 0.00 0.00 0.00 173.10 171.41 3pdz s ILE 35 N -2.07 5.30 -0.17 0.90 2.07 -1.24 -3.50 121.20 122.49 3pdz s ILE 35 Ca 0.43 -0.45 -0.04 0.00 -1.41 0.00 0.00 60.65 59.19 3pdz s ILE 35 Cb -0.11 -3.69 0.06 0.00 0.13 0.00 0.00 42.46 38.85 3pdz s ILE 35 CO 0.30 -0.02 0.06 -0.31 -1.91 0.00 0.00 174.94 173.05 3pdz s TYR 36 N -1.69 0.60 1.13 3.50 1.51 -1.18 -2.18 117.35 119.04 3pdz s TYR 36 Ca 0.36 -0.52 -0.16 0.00 -1.01 0.00 0.00 57.07 55.74 3pdz s TYR 36 Cb -0.12 -0.84 0.18 0.00 -0.11 0.00 0.00 41.96 41.07 3pdz s TYR 36 CO 0.28 -0.53 0.45 1.33 -1.11 0.00 0.00 175.55 175.97 3pdz n VAL 37 N 5.17 0.00 -0.13 0.71 0.24 -1.19 -3.06 118.33 120.07 3pdz n VAL 37 Ca -0.08 -0.35 -0.24 0.00 -2.04 0.00 0.00 64.34 61.63 3pdz n VAL 37 Cb 0.48 -0.77 -0.11 0.00 -1.47 0.00 0.00 33.84 31.97 3pdz n VAL 37 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 3pdz n LYS 38 N -3.25 0.62 -3.71 7.34 3.00 -0.56 0.34 118.16 121.94 3pdz n LYS 38 Ca 0.02 0.21 -0.00 0.00 -0.00 0.00 0.00 58.31 58.54 3pdz n LYS 38 Cb 0.58 -1.51 -0.00 0.00 0.00 0.00 0.00 35.03 34.10 3pdz n LYS 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3pdz s ALA 39 N -2.51 -2.05 -0.41 3.14 0.00 -1.18 -4.35 121.76 114.39 3pdz s ALA 39 Ca -0.37 0.40 -0.17 0.00 0.00 0.00 0.00 51.96 51.83 3pdz s ALA 39 Cb 0.12 0.51 0.02 0.00 0.00 0.00 0.00 23.12 23.77 3pdz s ALA 39 CO 0.55 -1.06 0.43 0.14 0.00 0.00 0.00 175.76 175.81 3pdz s VAL 40 N -2.61 5.10 -0.31 0.00 -7.23 -1.26 -2.90 120.40 111.19 3pdz s VAL 40 Ca 0.15 -0.30 -0.29 0.00 -1.81 0.00 0.00 61.98 59.73 3pdz s VAL 40 Cb 0.02 -4.01 0.01 0.00 0.56 0.00 0.00 36.38 32.96 3pdz s VAL 40 CO -0.01 -0.38 1.21 -0.63 -0.31 0.00 0.00 175.10 174.97 3pdz s ILE 41 N 2.12 4.29 -0.13 -0.62 1.09 -0.22 -4.89 121.20 122.85 3pdz s ILE 41 Ca 0.12 1.47 -0.04 0.00 -1.10 0.00 0.00 60.65 61.10 3pdz s ILE 41 Cb -0.17 -4.26 -0.05 0.00 -1.06 0.00 0.00 42.46 36.92 3pdz s ILE 41 CO 0.13 -0.48 1.21 -2.65 -0.10 0.00 0.00 174.94 173.05 3pdz n PRO 42 N 7.12 0.28 0.00 2.79 -0.02 -1.26 -3.07 135.00 140.84 3pdz n PRO 42 Ca 0.14 -0.69 0.00 0.00 -2.02 0.00 0.00 63.50 60.93 3pdz n PRO 42 Cb 0.47 -2.12 0.00 0.00 -0.02 0.00 0.00 33.50 31.83 3pdz n PRO 42 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 3pdz n GLN 43 N 5.23 0.00 -2.45 -0.52 6.02 -1.26 -5.06 117.38 119.33 3pdz n GLN 43 Ca 0.11 0.00 -0.25 0.00 -0.01 0.00 0.00 57.00 56.85 3pdz n GLN 43 Cb 0.06 -0.05 0.04 0.00 1.02 0.00 0.00 30.24 31.31 3pdz n GLN 43 CO 0.00 0.00 0.00 0.20 -1.01 0.00 0.00 177.06 176.25 3pdz s GLY 44 N -3.11 1.65 0.33 1.08 0.00 -1.17 -4.94 107.32 101.15 3pdz s GLY 44 Ca 0.00 -0.88 0.17 0.00 0.00 0.00 0.00 44.72 44.01 3pdz s GLY 44 CO 0.00 -0.58 1.46 0.00 0.00 0.00 0.00 173.10 173.98 3pdz n ALA 45 N -2.57 0.81 0.14 3.20 0.00 -0.97 -2.33 120.51 118.78 3pdz n ALA 45 Ca 0.05 0.16 -0.09 0.00 0.00 0.00 0.00 53.44 53.56 3pdz n ALA 45 Cb 0.59 -1.02 -0.05 0.00 0.00 0.00 0.00 19.45 18.96 3pdz n ALA 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3pdz h ALA 46 N 1.55 -0.44 -0.82 0.00 0.00 -1.78 -2.64 119.26 115.13 3pdz h ALA 46 Ca 0.00 -0.16 0.06 0.00 0.00 0.00 0.00 54.91 54.82 3pdz h ALA 46 Cb 0.34 0.17 -0.06 0.00 0.00 0.00 0.00 17.79 18.24 3pdz h ALA 46 CO 0.00 -0.45 0.50 1.05 0.00 0.00 0.00 179.25 180.35 3pdz h GLU 47 N -1.04 0.88 0.00 0.00 -0.00 -1.64 1.16 114.58 113.95 3pdz h GLU 47 Ca -0.04 -0.05 0.00 0.00 -0.00 0.00 0.00 59.36 59.26 3pdz h GLU 47 Cb 0.46 -0.20 0.00 0.00 -0.00 0.00 0.00 28.75 29.01 3pdz h GLU 47 CO 0.07 0.58 0.00 0.45 -0.00 0.00 0.00 179.01 180.12 3pdz n SER 48 N -4.66 0.00 -0.36 3.06 2.88 -1.14 -2.70 113.62 110.70 3pdz n SER 48 Ca 0.12 0.89 -0.00 0.00 -1.33 0.00 0.00 58.87 58.54 3pdz n SER 48 Cb 0.18 -0.39 0.13 0.00 -0.75 0.00 0.00 64.21 63.39 3pdz n SER 48 CO 0.00 0.00 0.00 0.44 -1.23 0.00 0.00 175.04 174.25 3pdz h ASP 49 N 0.00 1.06 -1.91 -3.46 3.32 -1.44 -3.47 116.42 110.52 3pdz h ASP 49 Ca 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.04 3pdz h ASP 49 Cb 0.00 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.31 3pdz h ASP 49 CO 0.00 0.72 0.00 0.61 -1.72 0.00 0.00 179.24 178.85 3pdz n GLY 50 N -1.36 0.44 0.07 2.75 0.00 0.40 -5.02 105.19 102.47 3pdz n GLY 50 Ca 0.13 -0.46 -0.12 0.00 0.00 0.00 0.00 46.02 45.57 3pdz n GLY 50 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 3pdz h ARG 51 N 0.00 -0.01 -6.76 1.61 9.65 -1.85 -3.47 114.38 113.56 3pdz h ARG 51 Ca 0.00 0.00 -0.47 0.00 -1.10 0.00 0.00 59.98 58.41 3pdz h ARG 51 Cb 0.95 0.00 0.03 0.00 -1.39 0.00 0.00 29.97 29.56 3pdz h ARG 51 CO 0.00 0.82 -0.04 0.42 2.80 0.00 0.00 179.97 183.96 3pdz s ILE 52 N -2.22 4.36 0.05 1.20 -1.09 -1.26 -4.84 121.20 117.40 3pdz s ILE 52 Ca -0.16 -0.29 -0.03 0.00 -2.23 0.00 0.00 60.65 57.94 3pdz s ILE 52 Cb -0.02 -3.63 -0.03 0.00 -1.58 0.00 0.00 42.46 37.20 3pdz s ILE 52 CO 0.58 -0.50 0.02 -1.00 -1.23 0.00 0.00 174.94 172.81 3pdz s HIS 53 N -2.60 0.38 0.04 3.97 3.76 -1.26 -4.89 115.29 114.70 3pdz s HIS 53 Ca 0.47 -0.83 -0.29 0.00 -0.15 0.00 0.00 55.06 54.26 3pdz s HIS 53 Cb -0.10 -0.28 -0.15 0.00 1.11 0.00 0.00 32.58 33.16 3pdz s HIS 53 CO 0.40 -0.37 0.72 1.17 -0.85 0.00 0.00 174.74 175.81 3pdz n LYS 54 N 0.43 0.00 -3.76 1.40 0.00 -1.26 -0.50 118.16 114.46 3pdz n LYS 54 Ca -0.16 0.00 -0.29 0.00 0.00 0.00 0.00 58.31 57.85 3pdz n LYS 54 Cb 0.60 -1.07 -0.00 0.00 0.00 0.00 0.00 35.03 34.56 3pdz n LYS 54 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3pdz n GLY 55 N 1.27 -0.48 3.71 3.14 0.00 0.15 -4.78 105.19 108.20 3pdz n GLY 55 Ca 0.15 0.13 -0.42 0.00 0.00 0.00 0.00 46.02 45.88 3pdz n GLY 55 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3pdz s ASP 56 N -3.03 6.66 -1.05 1.61 -1.08 0.34 -4.27 116.67 115.85 3pdz s ASP 56 Ca 0.58 2.49 -0.21 0.00 -0.52 0.00 0.00 52.55 54.89 3pdz s ASP 56 Cb -0.30 -2.58 0.08 0.00 -1.46 0.00 0.00 42.92 38.66 3pdz s ASP 56 CO 0.71 -0.79 1.40 -0.60 0.52 0.00 0.00 175.17 176.40 3pdz s ARG 57 N 1.55 3.68 -0.41 4.34 3.52 -1.06 -3.17 118.95 127.40 3pdz s ARG 57 Ca 0.69 -1.51 -0.27 0.00 -0.13 0.00 0.00 55.73 54.51 3pdz s ARG 57 Cb -0.41 -5.24 0.02 0.00 -1.56 0.00 0.00 34.95 27.76 3pdz s ARG 57 CO 0.31 -2.07 0.99 0.14 -0.81 0.00 0.00 175.30 173.86 3pdz s VAL 58 N 4.02 4.46 -0.70 7.11 -7.23 -0.93 0.54 120.40 127.67 3pdz s VAL 58 Ca 0.43 1.15 0.13 0.00 -1.81 0.00 0.00 61.98 61.89 3pdz s VAL 58 Cb -0.01 -4.43 -0.13 0.00 0.56 0.00 0.00 36.38 32.37 3pdz s VAL 58 CO -0.07 -0.71 0.59 0.18 -0.31 0.00 0.00 175.10 174.78 3pdz n LEU 59 N 7.13 0.72 -3.73 1.32 4.77 -1.12 -3.72 117.00 122.38 3pdz n LEU 59 Ca 0.09 -0.53 -0.14 0.00 -0.03 0.00 0.00 56.01 55.40 3pdz n LEU 59 Cb 0.48 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.48 3pdz n LEU 59 CO 0.63 0.17 0.08 0.00 -1.33 0.00 0.00 177.39 176.94 3pdz s ALA 60 N -2.22 -0.97 -0.30 -1.18 0.00 -0.83 0.16 121.76 116.41 3pdz s ALA 60 Ca 0.06 0.83 -0.03 0.00 0.00 0.00 0.00 51.96 52.81 3pdz s ALA 60 Cb 0.10 -0.31 0.10 0.00 0.00 0.00 0.00 23.12 23.01 3pdz s ALA 60 CO 0.53 -0.23 0.14 0.08 0.00 0.00 0.00 175.76 176.28 3pdz s VAL 61 N -0.52 0.06 -1.29 0.00 1.01 -0.96 -2.06 120.40 116.64 3pdz s VAL 61 Ca -0.06 -0.93 0.00 0.00 0.00 0.00 0.00 61.98 60.98 3pdz s VAL 61 Cb -0.04 -1.07 0.00 0.00 0.00 0.00 0.00 36.38 35.27 3pdz s VAL 61 CO 0.03 -0.75 0.00 0.59 0.00 0.00 0.00 175.10 174.97 3pdz n ASN 62 N 5.08 -4.97 0.00 3.32 5.03 -0.27 -1.90 115.26 121.55 3pdz n ASN 62 Ca -0.04 0.30 0.00 0.00 0.87 0.00 0.00 54.58 55.71 3pdz n ASN 62 Cb 0.41 -3.54 0.00 0.00 -1.02 0.00 0.00 39.78 35.63 3pdz n ASN 62 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3pdz n GLY 63 N -0.82 0.91 3.45 7.41 0.00 -1.26 -5.07 105.19 109.80 3pdz n GLY 63 Ca -0.12 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.46 3pdz n GLY 63 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3pdz s VAL 64 N -2.00 4.85 0.26 1.61 0.11 -0.80 -5.03 120.40 119.40 3pdz s VAL 64 Ca 0.00 -0.48 -0.31 0.00 -2.93 0.00 0.00 61.98 58.27 3pdz s VAL 64 Cb 0.00 -4.32 -0.13 0.00 -1.53 0.00 0.00 36.38 30.41 3pdz s VAL 64 CO 0.00 -0.83 1.50 -0.24 -3.33 0.00 0.00 175.10 172.20 3pdz n SER 65 N 6.24 3.24 0.12 3.54 2.88 -1.26 -2.26 113.62 126.13 3pdz n SER 65 Ca -0.06 1.14 0.12 0.00 -1.33 0.00 0.00 58.87 58.73 3pdz n SER 65 Cb 0.45 -1.50 0.06 0.00 -0.75 0.00 0.00 64.21 62.47 3pdz n SER 65 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 3pdz h LEU 66 N 4.58 0.00 -8.17 2.46 7.12 0.12 -3.46 115.31 117.96 3pdz h LEU 66 Ca -0.46 -0.02 -0.37 0.00 0.13 0.00 0.00 57.88 57.15 3pdz h LEU 66 Cb 1.25 0.00 -0.07 0.00 -0.53 0.00 0.00 40.66 41.32 3pdz h LEU 66 CO 0.78 0.01 1.55 -0.62 -0.13 0.00 0.00 178.44 180.03 3pdz n GLU 67 N -2.70 0.29 0.00 1.25 -0.58 -1.26 -2.82 120.64 114.82 3pdz n GLU 67 Ca 0.01 -0.13 0.00 0.00 -0.42 0.00 0.00 57.16 56.62 3pdz n GLU 67 Cb 0.53 -2.07 0.00 0.00 -0.57 0.00 0.00 31.44 29.33 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3pdz n GLY 68 N 6.16 0.71 3.59 0.62 0.00 -1.25 -4.99 105.19 110.04 3pdz n GLY 68 Ca 0.58 -0.75 -0.06 0.00 0.00 0.00 0.00 46.02 45.79 3pdz n GLY 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3pdz s ALA 69 N -1.12 -2.01 0.38 4.61 0.00 -1.02 -5.02 121.76 117.59 3pdz s ALA 69 Ca 0.00 1.59 0.00 0.00 0.00 0.00 0.00 51.96 53.55 3pdz s ALA 69 Cb 0.00 -0.58 0.01 0.00 0.00 0.00 0.00 23.12 22.56 3pdz s ALA 69 CO 0.00 -0.43 0.09 0.25 0.00 0.00 0.00 175.76 175.67 3pdz n THR 70 N 0.31 0.00 0.35 0.00 -2.24 -1.26 -4.06 114.28 107.38 3pdz n THR 70 Ca -0.04 -0.15 -0.16 0.00 -2.27 0.00 0.00 64.05 61.43 3pdz n THR 70 Cb 0.59 -1.30 -0.08 0.00 -2.10 0.00 0.00 70.33 67.44 3pdz n THR 70 CO 0.00 0.00 0.00 -0.74 -0.57 0.00 0.00 175.07 173.76 3pdz h HIS 71 N -0.37 -1.04 -0.89 4.78 2.76 -1.65 -1.48 115.15 117.26 3pdz h HIS 71 Ca -0.03 -0.01 0.17 0.00 -2.20 0.00 0.00 60.37 58.30 3pdz h HIS 71 Cb 0.12 0.37 -0.07 0.00 1.55 0.00 0.00 27.41 29.37 3pdz h HIS 71 CO 0.00 -0.59 0.58 -0.22 -1.30 0.00 0.00 177.93 176.40 3pdz h LYS 72 N -0.97 0.54 0.69 5.26 3.64 -1.96 0.44 116.57 124.22 3pdz h LYS 72 Ca -0.09 -0.03 -0.03 0.00 -1.27 0.00 0.00 60.65 59.23 3pdz h LYS 72 Cb 0.77 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.48 3pdz h LYS 72 CO 0.09 0.36 -0.36 1.96 -2.27 0.00 0.00 179.45 179.23 3pdz h GLN 73 N 0.56 -0.94 -0.51 1.90 4.20 -1.83 -1.04 115.11 117.45 3pdz h GLN 73 Ca 0.46 0.06 -0.03 0.00 0.06 0.00 0.00 58.65 59.20 3pdz h GLN 73 Cb 0.93 0.21 -0.02 0.00 0.30 0.00 0.00 27.48 28.90 3pdz h GLN 73 CO -0.20 -0.62 0.20 0.00 -0.67 0.00 0.00 178.83 177.54 3pdz h ALA 74 N -0.68 0.66 -0.95 3.87 0.00 -0.54 -1.93 119.26 119.69 3pdz h ALA 74 Ca -0.09 -0.16 0.30 0.00 0.00 0.00 0.00 54.91 54.96 3pdz h ALA 74 Cb 0.76 -0.20 -0.16 0.00 0.00 0.00 0.00 17.79 18.19 3pdz h ALA 74 CO 0.13 0.28 0.35 -0.24 0.00 0.00 0.00 179.25 179.78 3pdz h VAL 75 N 0.69 0.22 -0.38 0.00 3.04 0.05 1.37 116.25 121.24 3pdz h VAL 75 Ca 0.17 -0.06 -0.09 0.00 -1.01 0.00 0.00 66.70 65.71 3pdz h VAL 75 Cb 0.20 0.02 -0.01 0.00 -2.01 0.00 0.00 31.29 29.49 3pdz h VAL 75 CO -0.01 0.03 -0.10 -0.33 -1.01 0.00 0.00 177.57 176.15 3pdz h GLU 76 N 0.18 0.74 0.51 4.17 5.08 -0.44 -1.68 114.58 123.14 3pdz h GLU 76 Ca 0.66 -0.28 -0.02 0.00 -1.00 0.00 0.00 59.36 58.71 3pdz h GLU 76 Cb 1.48 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.69 3pdz h GLU 76 CO -0.70 0.88 -0.24 1.79 -1.00 0.00 0.00 179.01 179.74 3pdz h THR 77 N 0.54 0.44 -0.52 1.13 1.35 0.21 1.61 112.91 117.67 3pdz h THR 77 Ca 0.10 -0.30 0.09 0.00 -0.55 0.00 0.00 66.41 65.75 3pdz h THR 77 Cb 0.61 0.56 -0.07 0.00 -1.73 0.00 0.00 68.15 67.52 3pdz h THR 77 CO 0.04 0.05 0.12 -0.07 -0.25 0.00 0.00 175.52 175.40 3pdz h LEU 78 N -0.88 0.03 0.53 3.87 3.38 -0.28 -2.90 115.31 119.07 3pdz h LEU 78 Ca -0.07 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 3pdz h LEU 78 Cb 0.60 0.12 0.01 0.00 0.09 0.00 0.00 40.66 41.47 3pdz h LEU 78 CO 0.11 0.04 -0.26 -0.09 0.09 0.00 0.00 178.44 178.34 3pdz h ARG 79 N 0.26 -0.69 -4.00 1.13 9.65 -1.25 -3.34 114.38 116.14 3pdz h ARG 79 Ca 0.27 0.05 -0.33 0.00 -1.10 0.00 0.00 59.98 58.87 3pdz h ARG 79 Cb 0.36 0.16 0.03 0.00 -1.39 0.00 0.00 29.97 29.13 3pdz h ARG 79 CO -0.33 -0.42 1.86 0.09 2.80 0.00 0.00 179.97 183.97 3pdz n ASN 80 N -5.26 2.38 0.00 -3.80 4.13 0.55 -4.45 115.26 108.80 3pdz n ASN 80 Ca -0.10 -2.30 0.00 0.00 1.68 0.00 0.00 54.58 53.87 3pdz n ASN 80 Cb 0.30 -0.82 0.00 0.00 -1.54 0.00 0.00 39.78 37.72 3pdz n ASN 80 CO 0.00 0.00 0.00 0.35 0.28 0.00 0.00 177.26 177.89 3pdz n THR 81 N 5.14 0.00 0.00 3.41 -2.24 -1.24 -4.79 114.28 114.56 3pdz n THR 81 Ca 0.31 0.32 0.00 0.00 -2.27 0.00 0.00 64.05 62.41 3pdz n THR 81 Cb 0.17 -1.18 0.00 0.00 -2.10 0.00 0.00 70.33 67.22 3pdz n THR 81 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3pdz n GLY 82 N 1.99 1.47 0.00 3.38 0.00 -1.26 -4.89 105.19 105.88 3pdz n GLY 82 Ca 0.00 -0.88 0.00 0.00 0.00 0.00 0.00 46.02 45.14 3pdz n GLY 82 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3pdz n GLN 83 N 0.00 0.00 -4.15 1.61 10.64 -1.26 -4.58 117.38 119.64 3pdz n GLN 83 Ca 0.00 0.00 -0.23 0.00 -1.83 0.00 0.00 57.00 54.94 3pdz n GLN 83 Cb 0.00 -0.53 -0.06 0.00 -0.86 0.00 0.00 30.24 28.79 3pdz n GLN 83 CO 0.00 0.00 0.00 0.08 -1.83 0.00 0.00 177.06 175.31 3pdz s VAL 84 N -0.23 3.60 -1.01 -0.39 1.01 -1.26 -2.96 120.40 119.17 3pdz s VAL 84 Ca 0.00 -1.67 -0.12 0.00 0.00 0.00 0.00 61.98 60.19 3pdz s VAL 84 Cb 0.00 -3.06 0.23 0.00 0.00 0.00 0.00 36.38 33.55 3pdz s VAL 84 CO 0.00 -0.30 1.04 -0.69 0.00 0.00 0.00 175.10 175.16 3pdz s VAL 85 N -2.30 5.61 -1.02 2.92 1.01 0.59 -4.62 120.40 122.59 3pdz s VAL 85 Ca 0.34 -2.80 -0.09 0.00 0.00 0.00 0.00 61.98 59.43 3pdz s VAL 85 Cb -0.06 -4.62 0.26 0.00 0.00 0.00 0.00 36.38 31.96 3pdz s VAL 85 CO 0.23 -1.23 0.99 -2.28 0.00 0.00 0.00 175.10 172.81 3pdz s HIS 86 N 0.03 4.11 -0.21 5.22 5.04 -1.25 -0.37 115.29 127.86 3pdz s HIS 86 Ca 0.28 -2.57 -0.08 0.00 -1.54 0.00 0.00 55.06 51.15 3pdz s HIS 86 Cb -0.08 -3.76 -0.04 0.00 0.04 0.00 0.00 32.58 28.73 3pdz s HIS 86 CO -0.07 -0.94 0.08 -0.51 -2.34 0.00 0.00 174.74 170.96 3pdz s LEU 87 N -0.93 3.74 -0.51 8.88 1.43 0.25 -1.11 118.68 130.43 3pdz s LEU 87 Ca 0.27 -0.00 -0.14 0.00 -1.03 0.00 0.00 54.13 53.24 3pdz s LEU 87 Cb -0.10 -1.97 0.12 0.00 0.03 0.00 0.00 46.19 44.27 3pdz s LEU 87 CO -0.09 0.10 0.44 -0.76 0.23 0.00 0.00 176.35 176.27 3pdz s LEU 88 N 0.83 5.97 0.00 1.79 1.02 -0.88 0.25 118.68 127.66 3pdz s LEU 88 Ca 0.04 -1.79 0.00 0.00 0.02 0.00 0.00 54.13 52.40 3pdz s LEU 88 Cb -0.13 -2.14 0.00 0.00 0.02 0.00 0.00 46.19 43.94 3pdz s LEU 88 CO 0.02 -0.78 0.00 0.18 0.02 0.00 0.00 176.35 175.79 3pdz n LEU 89 N 5.13 0.00 -3.81 1.79 4.77 0.43 -1.97 117.00 123.34 3pdz n LEU 89 Ca -0.12 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.72 3pdz n LEU 89 Cb 0.41 0.00 -0.15 0.00 -2.33 0.00 0.00 43.42 41.34 3pdz n LEU 89 CO 0.50 -0.08 -0.36 -0.70 -1.33 0.00 0.00 177.39 175.42 3pdz s GLU 90 N 1.45 -0.01 -0.85 3.23 2.12 0.19 -1.46 118.70 123.37 3pdz s GLU 90 Ca 0.00 0.11 -0.21 0.00 0.36 0.00 0.00 54.97 55.23 3pdz s GLU 90 Cb 0.00 -0.16 -0.21 0.00 0.26 0.00 0.00 34.13 34.01 3pdz s GLU 90 CO 0.00 -0.10 2.39 1.17 -0.54 0.00 0.00 175.26 178.18 3pdz n LYS 91 N 3.76 0.34 -1.80 4.30 0.00 -0.89 -2.57 118.16 121.29 3pdz n LYS 91 Ca -0.22 -0.24 -0.36 0.00 0.00 0.00 0.00 58.31 57.48 3pdz n LYS 91 Cb 0.54 -2.30 -0.05 0.00 0.00 0.00 0.00 35.03 33.22 3pdz n LYS 91 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3pdz n GLY 92 N 6.17 1.99 3.47 3.14 0.00 -1.26 -4.39 105.19 114.31 3pdz n GLY 92 Ca 0.56 -1.05 -0.43 0.00 0.00 0.00 0.00 46.02 45.11 3pdz n GLY 92 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3pdz s GLN 93 N 5.44 3.14 0.64 1.61 0.74 -1.26 -4.76 119.66 125.21 3pdz s GLN 93 Ca 0.61 -0.75 -0.15 0.00 0.05 0.00 0.00 55.36 55.13 3pdz s GLN 93 Cb 0.06 -4.25 -0.01 0.00 1.10 0.00 0.00 33.01 29.91 3pdz s GLN 93 CO 0.11 -1.89 1.09 -1.54 -0.55 0.00 0.00 175.29 172.51 3pdz s SER 94 N 3.71 5.38 0.37 6.67 1.04 -1.26 -4.93 113.70 124.68 3pdz s SER 94 Ca 0.25 1.90 0.12 0.00 0.48 0.00 0.00 55.95 58.70 3pdz s SER 94 Cb -0.15 -2.54 0.91 0.00 0.10 0.00 0.00 66.02 64.34 3pdz s SER 94 CO 0.10 -1.44 1.84 -0.65 0.98 0.00 0.00 173.24 174.07 3pdz h PRO 95 N 0.12 0.58 -0.02 4.02 0.11 -2.04 -3.55 132.00 131.22 3pdz h PRO 95 Ca -0.47 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3pdz h PRO 95 Cb 1.23 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.21 3pdz h PRO 95 CO 0.55 0.38 0.00 2.41 -0.21 0.00 0.00 178.00 181.14