#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 -1.28 0.54 4.81 -1.26 -4.95 118.16 116.02 3pdz n LYS 2 Ca 0.00 0.00 -0.58 0.00 -0.87 0.00 0.00 58.31 56.86 3pdz n LYS 2 Cb 0.00 0.00 -0.11 0.00 0.02 0.00 0.00 35.03 34.94 3pdz n LYS 2 CO 0.00 0.00 0.00 -2.30 1.17 0.00 0.00 177.40 176.27 3pdz n PRO 3 N -3.19 0.15 0.00 1.64 -0.02 -1.26 0.12 135.00 132.45 3pdz n PRO 3 Ca 0.00 0.04 0.00 0.00 -2.02 0.00 0.00 63.50 61.52 3pdz n PRO 3 Cb 0.00 -1.64 0.00 0.00 -0.02 0.00 0.00 33.50 31.84 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 7.35 2.90 3.73 -1.23 0.00 -1.26 -4.99 105.19 111.69 3pdz n GLY 4 Ca 0.53 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 46.19 3pdz n GLY 4 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3pdz s ASP 5 N -0.60 4.62 0.25 1.61 1.11 0.33 -4.53 116.67 119.45 3pdz s ASP 5 Ca 0.00 2.53 -0.11 0.00 0.18 0.00 0.00 52.55 55.15 3pdz s ASP 5 Cb 0.00 -2.61 -0.08 0.00 1.07 0.00 0.00 42.92 41.30 3pdz s ASP 5 CO 0.00 -1.99 0.59 -0.63 1.18 0.00 0.00 175.17 174.33 3pdz s ILE 6 N -1.54 4.87 0.14 0.77 1.09 -1.26 -1.07 121.20 124.19 3pdz s ILE 6 Ca 0.80 0.60 -0.06 0.00 -1.10 0.00 0.00 60.65 60.90 3pdz s ILE 6 Cb -0.35 -3.62 -0.02 0.00 -1.06 0.00 0.00 42.46 37.41 3pdz s ILE 6 CO 0.39 -0.08 0.18 0.72 -0.10 0.00 0.00 174.94 176.06 3pdz s PHE 7 N -1.84 0.51 0.01 3.97 -0.12 -0.57 -4.84 117.98 115.10 3pdz s PHE 7 Ca 0.48 -0.90 0.04 0.00 -0.05 0.00 0.00 56.93 56.51 3pdz s PHE 7 Cb -0.11 -0.21 -0.01 0.00 -0.63 0.00 0.00 43.02 42.06 3pdz s PHE 7 CO 0.20 -0.61 -0.13 -1.83 -0.05 0.00 0.00 175.22 172.80 3pdz s GLU 8 N -3.97 0.98 -0.34 1.99 -1.05 -1.26 0.18 118.70 115.22 3pdz s GLU 8 Ca 0.17 -0.58 -0.12 0.00 -0.15 0.00 0.00 54.97 54.28 3pdz s GLU 8 Cb 0.05 -0.96 -0.01 0.00 -0.44 0.00 0.00 34.13 32.77 3pdz s GLU 8 CO -0.02 0.25 0.22 0.54 0.95 0.00 0.00 175.26 177.21 3pdz s VAL 9 N -0.54 5.02 -0.96 1.83 0.11 0.42 -4.92 120.40 121.36 3pdz s VAL 9 Ca 0.03 -0.38 -0.02 0.00 -2.93 0.00 0.00 61.98 58.68 3pdz s VAL 9 Cb -0.06 -3.62 0.28 0.00 -1.53 0.00 0.00 36.38 31.45 3pdz s VAL 9 CO 0.00 -0.04 1.17 1.21 -3.33 0.00 0.00 175.10 174.11 3pdz n GLU 10 N 5.07 3.66 -2.52 1.54 2.13 -1.22 -0.64 120.64 128.66 3pdz n GLU 10 Ca -0.13 -4.56 -0.25 0.00 0.66 0.00 0.00 57.16 52.88 3pdz n GLU 10 Cb 0.49 -2.44 0.03 0.00 0.27 0.00 0.00 31.44 29.79 3pdz n GLU 10 CO 0.00 0.00 0.00 -1.17 -0.41 0.00 0.00 177.13 175.55 3pdz s LEU 11 N -2.35 3.27 -0.74 4.31 2.96 0.85 -4.86 118.68 122.13 3pdz s LEU 11 Ca 0.33 0.51 -0.17 0.00 -0.22 0.00 0.00 54.13 54.58 3pdz s LEU 11 Cb 0.04 -3.33 0.15 0.00 0.50 0.00 0.00 46.19 43.55 3pdz s LEU 11 CO 0.02 -1.06 0.79 0.00 -1.32 0.00 0.00 176.35 174.78 3pdz s ALA 12 N -2.91 3.67 0.49 5.97 0.00 -1.26 0.15 121.76 127.88 3pdz s ALA 12 Ca 0.54 -2.77 0.14 0.00 0.00 0.00 0.00 51.96 49.87 3pdz s ALA 12 Cb -0.10 -3.60 1.17 0.00 0.00 0.00 0.00 23.12 20.59 3pdz s ALA 12 CO 0.43 -2.42 2.12 -0.22 0.00 0.00 0.00 175.76 175.68 3pdz h LYS 13 N 8.58 0.11 0.01 0.00 3.11 -1.58 0.39 116.57 127.20 3pdz h LYS 13 Ca -0.06 -0.01 -0.25 0.00 -2.81 0.00 0.00 60.65 57.52 3pdz h LYS 13 Cb 1.06 -0.02 -0.04 0.00 -1.00 0.00 0.00 32.23 32.23 3pdz h LYS 13 CO 0.97 0.08 -1.33 -0.97 -2.81 0.00 0.00 179.45 175.40 3pdz h ASN 14 N 0.11 0.03 0.39 4.20 -1.24 0.12 -3.33 115.58 115.87 3pdz h ASN 14 Ca 0.03 -0.04 -0.27 0.00 0.71 0.00 0.00 56.30 56.73 3pdz h ASN 14 Cb 0.00 -0.01 0.01 0.00 0.73 0.00 0.00 38.32 39.05 3pdz h ASN 14 CO -0.01 1.04 -1.15 -0.78 -1.29 0.00 0.00 177.43 175.25 3pdz h ASP 15 N 0.01 0.59 -4.63 1.15 1.82 -1.62 -3.48 116.42 110.25 3pdz h ASP 15 Ca -0.14 -0.55 0.06 0.00 -0.39 0.00 0.00 57.03 56.01 3pdz h ASP 15 Cb 1.89 -0.19 -0.17 0.00 0.68 0.00 0.00 39.33 41.55 3pdz h ASP 15 CO 0.11 1.38 0.42 0.20 -1.61 0.00 0.00 179.24 179.75 3pdz s ASN 16 N -7.21 -0.43 0.00 2.28 0.01 0.13 -5.08 114.94 104.64 3pdz s ASN 16 Ca -0.06 0.17 0.00 0.00 -0.71 0.00 0.00 52.86 52.26 3pdz s ASN 16 Cb 0.07 0.42 0.00 0.00 0.41 0.00 0.00 41.25 42.15 3pdz s ASN 16 CO 0.89 -0.62 0.00 -1.20 -1.51 0.00 0.00 177.10 174.66 3pdz n SER 17 N 0.08 0.00 -1.23 -1.22 7.64 -1.26 -3.59 113.62 114.04 3pdz n SER 17 Ca -0.12 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.76 3pdz n SER 17 Cb 0.61 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.81 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 -2.26 -3.43 7.99 -1.26 -3.13 117.00 114.91 3pdz n LEU 18 Ca 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 56.01 55.98 3pdz n LEU 18 Cb 0.00 0.00 0.03 0.00 -0.11 0.00 0.00 43.42 43.34 3pdz n LEU 18 CO 0.00 -0.16 0.49 0.61 -1.51 0.00 0.00 177.39 176.82 3pdz n GLY 19 N 5.00 -0.11 3.49 -0.72 0.00 -1.26 -3.61 105.19 107.98 3pdz n GLY 19 Ca 0.00 -0.05 -0.33 0.00 0.00 0.00 0.00 46.02 45.64 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 0.06 3.32 -0.54 -0.61 2.07 -1.26 -2.12 121.20 122.11 3pdz s ILE 20 Ca 0.05 -0.61 -0.22 0.00 -1.41 0.00 0.00 60.65 58.46 3pdz s ILE 20 Cb 0.15 -2.35 0.05 0.00 0.13 0.00 0.00 42.46 40.43 3pdz s ILE 20 CO -0.04 0.57 0.84 -0.55 -1.91 0.00 0.00 174.94 173.86 3pdz s SER 21 N -0.46 6.30 0.23 4.50 0.15 -1.13 -4.91 113.70 118.37 3pdz s SER 21 Ca 0.06 -0.55 -0.05 0.00 0.70 0.00 0.00 55.95 56.11 3pdz s SER 21 Cb -0.12 -2.39 -0.06 0.00 -1.71 0.00 0.00 66.02 61.74 3pdz s SER 21 CO 0.02 -1.13 0.49 0.68 1.20 0.00 0.00 173.24 174.50 3pdz s VAL 22 N 3.54 5.06 0.32 4.45 -7.23 -1.26 -1.06 120.40 124.22 3pdz s VAL 22 Ca 0.25 0.08 -0.02 0.00 -1.81 0.00 0.00 61.98 60.48 3pdz s VAL 22 Cb -0.15 -3.68 0.01 0.00 0.56 0.00 0.00 36.38 33.12 3pdz s VAL 22 CO 0.17 -0.16 0.45 0.35 -0.31 0.00 0.00 175.10 175.60 3pdz n THR 23 N -0.48 0.00 0.00 5.32 -2.24 -1.15 -4.69 114.28 111.04 3pdz n THR 23 Ca -0.02 -1.56 0.00 0.00 -2.27 0.00 0.00 64.05 60.20 3pdz n THR 23 Cb 0.53 0.98 0.00 0.00 -2.10 0.00 0.00 70.33 69.74 3pdz n THR 23 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3pdz n GLY 24 N -0.52 3.19 5.00 3.38 0.00 -1.26 -3.15 105.19 111.83 3pdz n GLY 24 Ca 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.88 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 0.45 1.38 -0.02 0.00 -1.24 -2.65 105.19 103.11 3pdz n GLY 25 Ca 0.00 -0.01 -0.19 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 0.79 -1.08 1.61 0.24 -1.26 -4.12 118.33 114.51 3pdz n VAL 26 Ca 0.00 -0.20 -0.29 0.00 -2.04 0.00 0.00 64.34 61.80 3pdz n VAL 26 Cb 0.00 0.00 -0.05 0.00 -1.47 0.00 0.00 33.84 32.32 3pdz n VAL 26 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 3pdz n ASN 27 N 0.82 7.02 0.00 -1.34 2.85 -1.26 -3.44 115.26 119.92 3pdz n ASN 27 Ca 0.07 -2.47 0.00 0.00 -0.11 0.00 0.00 54.58 52.08 3pdz n ASN 27 Cb 0.10 -1.38 0.00 0.00 1.24 0.00 0.00 39.78 39.74 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -2.11 0.00 0.00 177.26 175.56 3pdz n THR 28 N 3.54 0.00 -0.02 -0.44 -1.04 -1.26 -4.96 114.28 110.09 3pdz n THR 28 Ca 0.62 0.00 -0.19 0.00 -2.04 0.00 0.00 64.05 62.44 3pdz n THR 28 Cb 0.31 -0.17 -0.13 0.00 -1.82 0.00 0.00 70.33 68.52 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 0.24 -2.38 8.00 0.02 -1.90 -3.47 113.55 114.06 3pdz h SER 29 Ca 0.00 -0.87 -0.19 0.00 -0.84 0.00 0.00 61.79 59.89 3pdz h SER 29 Cb 0.00 -0.08 0.09 0.00 0.14 0.00 0.00 62.40 62.55 3pdz h SER 29 CO 0.00 1.36 0.06 1.33 -1.14 0.00 0.00 176.83 178.44 3pdz n VAL 30 N -4.25 0.00 -0.09 2.27 0.24 -1.23 -4.96 118.33 110.30 3pdz n VAL 30 Ca -0.19 -0.23 -0.12 0.00 -2.04 0.00 0.00 64.34 61.77 3pdz n VAL 30 Cb 0.73 -1.11 -0.04 0.00 -1.47 0.00 0.00 33.84 31.94 3pdz n VAL 30 CO 0.00 0.00 0.00 0.03 -2.14 0.00 0.00 176.83 174.72 3pdz h ARG 31 N 0.00 0.53 0.00 7.34 2.47 -1.90 -3.46 114.38 119.36 3pdz h ARG 31 Ca -0.19 -0.21 0.00 0.00 -1.26 0.00 0.00 59.98 58.32 3pdz h ARG 31 Cb 0.59 -0.03 0.00 0.00 -1.65 0.00 0.00 29.97 28.88 3pdz h ARG 31 CO 0.13 0.75 0.00 0.72 0.56 0.00 0.00 179.97 182.13 3pdz n HIS 32 N -4.51 -0.83 -1.92 3.04 8.25 -1.26 -4.99 115.22 113.00 3pdz n HIS 32 Ca -0.03 0.11 0.00 0.00 -0.26 0.00 0.00 57.72 57.53 3pdz n HIS 32 Cb 0.32 0.61 0.00 0.00 1.12 0.00 0.00 29.99 32.04 3pdz n HIS 32 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3pdz n GLY 33 N 1.01 0.93 3.84 -1.41 0.00 -1.26 -4.01 105.19 104.28 3pdz n GLY 33 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 0.00 2.30 0.42 -0.02 0.00 -1.26 -2.60 107.32 106.16 3pdz s GLY 34 Ca 0.00 0.14 -0.11 0.00 0.00 0.00 0.00 44.72 44.76 3pdz s GLY 34 CO 0.00 0.37 0.79 -1.50 0.00 0.00 0.00 173.10 172.76 3pdz s ILE 35 N -2.12 4.77 -0.21 0.90 -1.16 -1.24 -3.68 121.20 118.46 3pdz s ILE 35 Ca 0.57 0.65 -0.04 0.00 -0.51 0.00 0.00 60.65 61.31 3pdz s ILE 35 Cb -0.10 -3.74 0.07 0.00 0.61 0.00 0.00 42.46 39.31 3pdz s ILE 35 CO 0.18 -0.55 0.10 -0.31 -2.81 0.00 0.00 174.94 171.55 3pdz s TYR 36 N -2.40 0.36 0.51 3.50 1.51 -1.19 -2.71 117.35 116.93 3pdz s TYR 36 Ca 0.52 -0.57 -0.22 0.00 -1.01 0.00 0.00 57.07 55.78 3pdz s TYR 36 Cb -0.10 -0.82 -0.08 0.00 -0.11 0.00 0.00 41.96 40.85 3pdz s TYR 36 CO 0.32 -0.62 1.08 1.33 -1.11 0.00 0.00 175.55 176.54 3pdz n VAL 37 N 5.23 3.10 0.01 0.71 0.24 -1.20 -2.91 118.33 123.51 3pdz n VAL 37 Ca -0.07 -0.50 -0.18 0.00 -2.04 0.00 0.00 64.34 61.55 3pdz n VAL 37 Cb 0.47 -1.29 -0.14 0.00 -1.47 0.00 0.00 33.84 31.41 3pdz n VAL 37 CO 0.00 0.00 0.00 0.07 -2.14 0.00 0.00 176.83 174.76 3pdz h LYS 38 N 1.21 0.20 -1.88 7.34 2.10 -1.37 2.46 116.57 126.64 3pdz h LYS 38 Ca -0.47 -0.35 0.27 0.00 -2.00 0.00 0.00 60.65 58.09 3pdz h LYS 38 Cb 1.34 0.13 -0.10 0.00 -0.90 0.00 0.00 32.23 32.70 3pdz h LYS 38 CO 0.55 1.17 0.70 0.00 -2.00 0.00 0.00 179.45 179.87 3pdz s ALA 39 N -2.36 -2.01 -0.43 0.07 0.00 -1.10 -4.35 121.76 111.58 3pdz s ALA 39 Ca -0.15 0.37 -0.17 0.00 0.00 0.00 0.00 51.96 52.00 3pdz s ALA 39 Cb -0.00 0.52 0.03 0.00 0.00 0.00 0.00 23.12 23.67 3pdz s ALA 39 CO 0.78 -1.06 0.45 0.14 0.00 0.00 0.00 175.76 176.08 3pdz s VAL 40 N -2.66 5.07 -0.25 0.00 -7.23 -1.26 -2.86 120.40 111.22 3pdz s VAL 40 Ca 0.15 -0.39 -0.29 0.00 -1.81 0.00 0.00 61.98 59.65 3pdz s VAL 40 Cb 0.02 -4.06 0.00 0.00 0.56 0.00 0.00 36.38 32.90 3pdz s VAL 40 CO -0.01 -0.46 1.15 -0.63 -0.31 0.00 0.00 175.10 174.84 3pdz s ILE 41 N 2.16 4.45 -0.38 -0.62 1.09 -0.90 -4.89 121.20 122.11 3pdz s ILE 41 Ca 0.12 1.72 -0.03 0.00 -1.10 0.00 0.00 60.65 61.35 3pdz s ILE 41 Cb -0.17 -4.24 -0.03 0.00 -1.06 0.00 0.00 42.46 36.96 3pdz s ILE 41 CO 0.13 -0.29 1.48 -0.81 -0.10 0.00 0.00 174.94 175.35 3pdz n PRO 42 N 6.69 0.86 0.00 2.79 -0.04 -1.26 -3.09 135.00 140.95 3pdz n PRO 42 Ca 0.13 -0.92 0.00 0.00 -0.04 0.00 0.00 63.50 62.67 3pdz n PRO 42 Cb 0.46 -2.21 0.00 0.00 -0.04 0.00 0.00 33.50 31.71 3pdz n PRO 42 CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 3pdz n GLN 43 N 4.80 0.00 -2.36 0.54 7.27 -1.26 -5.05 117.38 121.31 3pdz n GLN 43 Ca 0.20 0.00 -0.24 0.00 0.07 0.00 0.00 57.00 57.03 3pdz n GLN 43 Cb 0.07 -0.10 0.05 0.00 2.41 0.00 0.00 30.24 32.67 3pdz n GLN 43 CO 0.00 0.00 0.00 0.20 0.07 0.00 0.00 177.06 177.33 3pdz s GLY 44 N -3.36 1.72 0.22 1.69 0.00 -1.18 -4.94 107.32 101.47 3pdz s GLY 44 Ca 0.00 -1.02 0.14 0.00 0.00 0.00 0.00 44.72 43.85 3pdz s GLY 44 CO 0.00 -0.66 1.43 0.00 0.00 0.00 0.00 173.10 173.87 3pdz n ALA 45 N -2.71 1.00 0.11 3.20 0.00 -1.18 -2.48 120.51 118.44 3pdz n ALA 45 Ca 0.07 0.13 -0.10 0.00 0.00 0.00 0.00 53.44 53.55 3pdz n ALA 45 Cb 0.60 -1.18 -0.07 0.00 0.00 0.00 0.00 19.45 18.80 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 1.94 -0.34 -0.66 0.00 0.00 -1.81 -2.56 119.26 115.83 3pdz h ALA 46 Ca 0.00 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.77 3pdz h ALA 46 Cb 0.04 0.13 -0.05 0.00 0.00 0.00 0.00 17.79 17.91 3pdz h ALA 46 CO 0.00 -0.39 0.39 1.05 0.00 0.00 0.00 179.25 180.30 3pdz h GLU 47 N -0.94 0.72 0.00 0.00 -0.00 -1.66 1.09 114.58 113.79 3pdz h GLU 47 Ca -0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 59.36 59.28 3pdz h GLU 47 Cb 0.49 -0.16 0.00 0.00 -0.00 0.00 0.00 28.75 29.08 3pdz h GLU 47 CO 0.06 0.47 0.00 0.43 -0.00 0.00 0.00 179.01 179.97 3pdz n SER 48 N -4.75 0.00 -0.33 3.06 7.64 -1.14 -2.55 113.62 115.55 3pdz n SER 48 Ca 0.08 0.97 -0.00 0.00 1.01 0.00 0.00 58.87 60.93 3pdz n SER 48 Cb 0.13 -0.47 0.13 0.00 -1.01 0.00 0.00 64.21 62.99 3pdz n SER 48 CO 0.00 0.00 0.00 -0.78 -3.01 0.00 0.00 175.04 171.25 3pdz h ASP 49 N 0.00 0.94 -0.88 6.43 1.82 -1.44 -3.46 116.42 119.82 3pdz h ASP 49 Ca 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 3pdz h ASP 49 Cb 0.00 -0.20 0.00 0.00 0.68 0.00 0.00 39.33 39.81 3pdz h ASP 49 CO 0.00 0.63 0.00 0.61 -1.61 0.00 0.00 179.24 178.87 3pdz n GLY 50 N -1.34 0.91 0.07 -0.78 0.00 0.37 -5.00 105.19 99.42 3pdz n GLY 50 Ca 0.12 -0.68 -0.13 0.00 0.00 0.00 0.00 46.02 45.34 3pdz n GLY 50 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3pdz h ARG 51 N 0.00 -0.00 -7.25 1.61 2.47 -1.85 -3.46 114.38 105.90 3pdz h ARG 51 Ca 0.00 0.00 -0.50 0.00 -1.26 0.00 0.00 59.98 58.22 3pdz h ARG 51 Cb 0.97 0.00 0.04 0.00 -1.65 0.00 0.00 29.97 29.33 3pdz h ARG 51 CO 0.00 0.88 0.36 -1.50 0.56 0.00 0.00 179.97 180.27 3pdz s ILE 52 N -2.22 4.69 0.07 2.04 1.10 -1.26 -4.85 121.20 120.78 3pdz s ILE 52 Ca -0.17 0.88 -0.07 0.00 -0.51 0.00 0.00 60.65 60.77 3pdz s ILE 52 Cb -0.03 -3.83 -0.01 0.00 0.15 0.00 0.00 42.46 38.75 3pdz s ILE 52 CO 0.62 -0.97 0.15 -1.00 -2.11 0.00 0.00 174.94 171.62 3pdz s HIS 53 N -2.95 0.21 0.07 3.50 3.76 -1.26 -4.91 115.29 113.71 3pdz s HIS 53 Ca 0.55 -0.64 -0.36 0.00 -0.15 0.00 0.00 55.06 54.46 3pdz s HIS 53 Cb -0.11 -0.12 -0.18 0.00 1.11 0.00 0.00 32.58 33.28 3pdz s HIS 53 CO 0.46 -0.50 1.00 1.63 -0.85 0.00 0.00 174.74 176.49 3pdz n LYS 54 N 0.08 0.30 -2.66 1.40 5.02 -1.26 -0.75 118.16 120.29 3pdz n LYS 54 Ca -0.15 0.11 -0.13 0.00 -2.02 0.00 0.00 58.31 56.11 3pdz n LYS 54 Cb 0.62 -1.52 -0.00 0.00 -0.02 0.00 0.00 35.03 34.10 3pdz n LYS 54 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3pdz n GLY 55 N 1.78 -0.50 3.71 0.72 0.00 0.83 -4.81 105.19 106.93 3pdz n GLY 55 Ca 0.19 0.02 -0.42 0.00 0.00 0.00 0.00 46.02 45.81 3pdz n GLY 55 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3pdz s ASP 56 N -2.19 6.65 -0.83 1.61 1.01 0.08 -4.41 116.67 118.60 3pdz s ASP 56 Ca 0.09 2.52 -0.24 0.00 0.71 0.00 0.00 52.55 55.63 3pdz s ASP 56 Cb -0.05 -2.59 0.05 0.00 1.01 0.00 0.00 42.92 41.35 3pdz s ASP 56 CO 0.11 -0.79 1.25 -0.13 0.21 0.00 0.00 175.17 175.83 3pdz s ARG 57 N 1.31 3.34 -0.31 8.23 0.52 -1.15 -3.24 118.95 127.65 3pdz s ARG 57 Ca 0.69 -0.78 -0.23 0.00 -0.52 0.00 0.00 55.73 54.89 3pdz s ARG 57 Cb -0.41 -4.62 0.00 0.00 0.52 0.00 0.00 34.95 30.44 3pdz s ARG 57 CO 0.31 -2.06 0.79 0.14 0.02 0.00 0.00 175.30 174.49 3pdz s VAL 58 N 4.87 4.79 -0.21 3.52 -7.23 -1.10 0.52 120.40 125.55 3pdz s VAL 58 Ca 0.36 1.17 0.14 0.00 -1.81 0.00 0.00 61.98 61.84 3pdz s VAL 58 Cb -0.07 -4.15 -0.20 0.00 0.56 0.00 0.00 36.38 32.52 3pdz s VAL 58 CO 0.04 -0.26 0.39 0.18 -0.31 0.00 0.00 175.10 175.15 3pdz n LEU 59 N 6.21 0.19 -3.77 1.32 7.99 -1.16 -3.68 117.00 124.11 3pdz n LEU 59 Ca 0.04 -0.15 -0.13 0.00 -0.01 0.00 0.00 56.01 55.76 3pdz n LEU 59 Cb 0.48 0.00 -0.09 0.00 -0.11 0.00 0.00 43.42 43.70 3pdz n LEU 59 CO 0.50 0.05 0.00 0.00 -1.51 0.00 0.00 177.39 176.43 3pdz s ALA 60 N -2.78 -0.74 -0.28 -1.18 0.00 -0.88 0.15 121.76 116.05 3pdz s ALA 60 Ca -0.02 0.36 -0.04 0.00 0.00 0.00 0.00 51.96 52.26 3pdz s ALA 60 Cb 0.09 0.00 0.09 0.00 0.00 0.00 0.00 23.12 23.31 3pdz s ALA 60 CO 0.58 -0.24 0.12 0.08 0.00 0.00 0.00 175.76 176.30 3pdz s VAL 61 N -1.15 0.03 -0.93 0.00 1.01 -0.84 -2.19 120.40 116.34 3pdz s VAL 61 Ca -0.12 -0.75 0.00 0.00 0.00 0.00 0.00 61.98 61.11 3pdz s VAL 61 Cb -0.05 -1.00 0.00 0.00 0.00 0.00 0.00 36.38 35.33 3pdz s VAL 61 CO 0.04 -0.66 0.00 0.59 0.00 0.00 0.00 175.10 175.06 3pdz n ASN 62 N 5.21 -5.09 0.00 3.32 5.03 -0.05 -1.57 115.26 122.12 3pdz n ASN 62 Ca -0.06 0.22 0.00 0.00 0.87 0.00 0.00 54.58 55.61 3pdz n ASN 62 Cb 0.43 -3.36 0.00 0.00 -1.02 0.00 0.00 39.78 35.83 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 -0.54 0.92 3.48 7.41 0.00 -1.26 -5.07 105.19 110.12 3pdz n GLY 63 Ca -0.09 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.50 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 4.90 0.24 1.61 0.11 -0.61 -5.03 120.40 119.61 3pdz s VAL 64 Ca 0.00 -0.26 -0.31 0.00 -2.93 0.00 0.00 61.98 58.47 3pdz s VAL 64 Cb 0.00 -4.22 -0.13 0.00 -1.53 0.00 0.00 36.38 30.50 3pdz s VAL 64 CO 0.00 -0.67 1.51 -1.20 -3.33 0.00 0.00 175.10 171.41 3pdz n SER 65 N 6.10 3.19 -0.02 3.54 7.64 -1.26 -1.98 113.62 130.84 3pdz n SER 65 Ca -0.05 1.13 -0.01 0.00 1.01 0.00 0.00 58.87 60.94 3pdz n SER 65 Cb 0.47 -1.48 -0.12 0.00 -1.01 0.00 0.00 64.21 62.06 3pdz n SER 65 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 3pdz n LEU 66 N 2.50 0.46 -4.45 -3.43 -0.00 0.40 -4.90 117.00 107.58 3pdz n LEU 66 Ca 0.12 0.20 -0.46 0.00 -0.00 0.00 0.00 56.01 55.88 3pdz n LEU 66 Cb 0.33 0.19 -0.11 0.00 -0.00 0.00 0.00 43.42 43.83 3pdz n LEU 66 CO 0.63 0.24 2.00 1.21 -0.00 0.00 0.00 177.39 181.47 3pdz n GLU 67 N -2.75 0.43 0.00 1.96 2.13 -1.26 -3.08 120.64 118.08 3pdz n GLU 67 Ca -0.16 0.06 0.00 0.00 0.66 0.00 0.00 57.16 57.73 3pdz n GLU 67 Cb 0.90 -2.06 0.00 0.00 0.27 0.00 0.00 31.44 30.54 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3pdz n GLY 68 N 6.61 0.67 3.63 8.31 0.00 -1.25 -4.99 105.19 118.17 3pdz n GLY 68 Ca 0.53 -0.82 -0.02 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.05 0.43 4.61 0.00 -1.07 -5.01 121.76 117.55 3pdz s ALA 69 Ca 0.00 0.81 0.00 0.00 0.00 0.00 0.00 51.96 52.77 3pdz s ALA 69 Cb 0.00 0.31 0.03 0.00 0.00 0.00 0.00 23.12 23.47 3pdz s ALA 69 CO 0.00 -0.92 0.23 0.25 0.00 0.00 0.00 175.76 175.32 3pdz n THR 70 N -0.38 0.00 0.38 0.00 -2.24 -1.26 -4.15 114.28 106.64 3pdz n THR 70 Ca -0.06 -0.38 -0.16 0.00 -2.27 0.00 0.00 64.05 61.17 3pdz n THR 70 Cb 0.61 -1.23 -0.08 0.00 -2.10 0.00 0.00 70.33 67.54 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 -0.39 -0.91 -0.85 4.78 2.76 -1.67 -2.56 115.15 116.31 3pdz h HIS 71 Ca -0.08 -0.02 0.19 0.00 -2.20 0.00 0.00 60.37 58.26 3pdz h HIS 71 Cb 0.29 0.30 -0.06 0.00 1.55 0.00 0.00 27.41 29.50 3pdz h HIS 71 CO 0.00 -0.55 0.57 -0.22 -1.30 0.00 0.00 177.93 176.43 3pdz h LYS 72 N -1.18 0.34 -0.10 5.26 3.64 -1.95 0.31 116.57 122.90 3pdz h LYS 72 Ca -0.10 -0.02 0.01 0.00 -1.27 0.00 0.00 60.65 59.27 3pdz h LYS 72 Cb 0.78 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.51 3pdz h LYS 72 CO 0.17 0.22 0.04 1.96 -2.27 0.00 0.00 179.45 179.57 3pdz h GLN 73 N 0.35 0.08 -0.30 1.90 4.20 -1.89 -0.80 115.11 118.66 3pdz h GLN 73 Ca 0.43 -0.01 -0.06 0.00 0.06 0.00 0.00 58.65 59.08 3pdz h GLN 73 Cb 1.14 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.89 3pdz h GLN 73 CO -0.14 0.06 -0.05 0.00 -0.67 0.00 0.00 178.83 178.03 3pdz h ALA 74 N 1.06 0.40 -0.98 3.87 0.00 -0.54 -2.40 119.26 120.67 3pdz h ALA 74 Ca 0.04 -0.27 0.32 0.00 0.00 0.00 0.00 54.91 55.01 3pdz h ALA 74 Cb 0.02 -0.11 -0.15 0.00 0.00 0.00 0.00 17.79 17.55 3pdz h ALA 74 CO -0.04 0.20 0.50 -0.24 0.00 0.00 0.00 179.25 179.67 3pdz h VAL 75 N 0.33 0.24 -0.32 0.00 3.04 -0.10 1.53 116.25 120.97 3pdz h VAL 75 Ca 0.08 -0.08 -0.07 0.00 -1.01 0.00 0.00 66.70 65.61 3pdz h VAL 75 Cb 0.52 -0.02 -0.01 0.00 -2.01 0.00 0.00 31.29 29.76 3pdz h VAL 75 CO 0.02 0.05 -0.08 -0.33 -1.01 0.00 0.00 177.57 176.22 3pdz h GLU 76 N 0.25 0.62 0.44 4.17 5.08 -0.72 -1.49 114.58 122.93 3pdz h GLU 76 Ca 0.72 -0.24 -0.02 0.00 -1.00 0.00 0.00 59.36 58.82 3pdz h GLU 76 Cb 1.67 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.89 3pdz h GLU 76 CO -0.65 0.80 -0.21 1.79 -1.00 0.00 0.00 179.01 179.73 3pdz h THR 77 N 0.39 0.53 -0.52 1.13 1.35 0.23 1.52 112.91 117.55 3pdz h THR 77 Ca 0.08 -0.33 0.09 0.00 -0.55 0.00 0.00 66.41 65.70 3pdz h THR 77 Cb 0.57 0.68 -0.07 0.00 -1.73 0.00 0.00 68.15 67.60 3pdz h THR 77 CO 0.03 0.06 0.11 -0.07 -0.25 0.00 0.00 175.52 175.40 3pdz h LEU 78 N -0.80 0.02 0.55 3.87 3.38 -0.09 -2.89 115.31 119.35 3pdz h LEU 78 Ca -0.06 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.97 3pdz h LEU 78 Cb 0.55 0.12 0.01 0.00 0.09 0.00 0.00 40.66 41.43 3pdz h LEU 78 CO 0.10 0.03 -0.27 -0.09 0.09 0.00 0.00 178.44 178.31 3pdz h ARG 79 N 0.25 -0.72 -3.72 1.13 1.12 -1.22 -3.33 114.38 107.89 3pdz h ARG 79 Ca 0.26 0.05 -0.21 0.00 -1.11 0.00 0.00 59.98 58.96 3pdz h ARG 79 Cb 0.35 0.16 0.01 0.00 -0.01 0.00 0.00 29.97 30.48 3pdz h ARG 79 CO -0.33 -0.46 1.87 0.09 -3.11 0.00 0.00 179.97 178.03 3pdz n ASN 80 N -5.27 2.64 0.00 -3.80 3.02 0.52 -4.38 115.26 107.99 3pdz n ASN 80 Ca -0.10 -2.18 0.00 0.00 -0.03 0.00 0.00 54.58 52.27 3pdz n ASN 80 Cb 0.31 -0.82 0.00 0.00 -0.61 0.00 0.00 39.78 38.65 3pdz n ASN 80 CO 0.00 0.00 0.00 0.35 -2.62 0.00 0.00 177.26 174.99 3pdz n THR 81 N 4.62 0.00 0.00 3.41 -2.24 -1.23 -4.79 114.28 114.05 3pdz n THR 81 Ca 0.25 0.35 0.00 0.00 -2.27 0.00 0.00 64.05 62.38 3pdz n THR 81 Cb 0.08 -1.29 0.00 0.00 -2.10 0.00 0.00 70.33 67.02 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 1.88 1.43 0.00 3.38 0.00 -1.26 -4.90 105.19 105.72 3pdz n GLY 82 Ca 0.00 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.17 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 -4.21 1.61 10.64 -1.26 -3.77 117.38 120.39 3pdz n GLN 83 Ca 0.00 0.00 -0.22 0.00 -1.83 0.00 0.00 57.00 54.95 3pdz n GLN 83 Cb 0.00 -0.67 -0.06 0.00 -0.86 0.00 0.00 30.24 28.66 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 -0.43 3.90 -1.09 -0.39 1.01 -1.26 0.15 120.40 122.29 3pdz s VAL 84 Ca 0.00 -1.68 -0.11 0.00 0.00 0.00 0.00 61.98 60.19 3pdz s VAL 84 Cb 0.00 -3.10 0.25 0.00 0.00 0.00 0.00 36.38 33.53 3pdz s VAL 84 CO 0.00 -0.36 1.13 -0.69 0.00 0.00 0.00 175.10 175.18 3pdz s VAL 85 N -2.24 5.75 -0.99 2.92 1.01 0.41 -4.52 120.40 122.74 3pdz s VAL 85 Ca 0.32 -3.12 -0.10 0.00 0.00 0.00 0.00 61.98 59.08 3pdz s VAL 85 Cb -0.07 -4.65 0.25 0.00 0.00 0.00 0.00 36.38 31.91 3pdz s VAL 85 CO 0.22 -1.26 0.95 -2.28 0.00 0.00 0.00 175.10 172.74 3pdz s HIS 86 N -0.47 4.05 -0.31 5.22 5.04 -1.25 -0.11 115.29 127.46 3pdz s HIS 86 Ca 0.31 -2.48 -0.10 0.00 -1.54 0.00 0.00 55.06 51.25 3pdz s HIS 86 Cb -0.09 -3.77 -0.01 0.00 0.04 0.00 0.00 32.58 28.76 3pdz s HIS 86 CO -0.07 -0.95 0.16 -0.51 -2.34 0.00 0.00 174.74 171.04 3pdz s LEU 87 N -0.76 4.16 -0.61 8.88 1.43 0.19 -0.87 118.68 131.10 3pdz s LEU 87 Ca 0.26 -0.51 -0.20 0.00 -1.03 0.00 0.00 54.13 52.64 3pdz s LEU 87 Cb -0.10 -2.02 0.09 0.00 0.03 0.00 0.00 46.19 44.19 3pdz s LEU 87 CO -0.09 -0.20 0.80 -0.76 0.23 0.00 0.00 176.35 176.33 3pdz s LEU 88 N 1.62 4.98 0.00 1.79 2.01 -0.93 0.16 118.68 128.31 3pdz s LEU 88 Ca 0.05 -1.22 0.00 0.00 0.01 0.00 0.00 54.13 52.97 3pdz s LEU 88 Cb -0.17 -2.36 0.00 0.00 0.01 0.00 0.00 46.19 43.66 3pdz s LEU 88 CO 0.07 -1.22 0.00 0.18 1.01 0.00 0.00 176.35 176.39 3pdz n LEU 89 N 6.84 0.00 -3.90 1.79 4.77 0.47 -2.08 117.00 124.89 3pdz n LEU 89 Ca -0.07 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.80 3pdz n LEU 89 Cb 0.44 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.40 3pdz n LEU 89 CO 0.60 0.00 -0.34 -0.70 -1.33 0.00 0.00 177.39 175.63 3pdz s GLU 90 N 2.65 0.14 -0.42 3.23 2.12 0.18 -1.52 118.70 125.09 3pdz s GLU 90 Ca 0.00 -0.20 -0.30 0.00 0.36 0.00 0.00 54.97 54.83 3pdz s GLU 90 Cb 0.00 0.05 -0.09 0.00 0.26 0.00 0.00 34.13 34.35 3pdz s GLU 90 CO 0.00 -0.02 2.32 1.17 -0.54 0.00 0.00 175.26 178.19 3pdz n LYS 91 N 2.52 1.22 -2.05 4.30 3.00 -0.23 -2.95 118.16 123.98 3pdz n LYS 91 Ca -0.16 0.24 -0.36 0.00 -0.00 0.00 0.00 58.31 58.03 3pdz n LYS 91 Cb 0.58 -2.92 0.03 0.00 0.00 0.00 0.00 35.03 32.72 3pdz n LYS 91 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.40 177.60 3pdz s GLY 92 N 9.37 2.71 -0.17 3.14 0.00 -1.26 -4.29 107.32 116.82 3pdz s GLY 92 Ca 1.06 0.97 -0.24 0.00 0.00 0.00 0.00 44.72 46.51 3pdz s GLY 92 CO 0.38 1.36 0.76 1.20 0.00 0.00 0.00 173.10 176.79 3pdz s GLN 93 N -3.33 4.28 0.63 2.90 -0.21 -1.26 -4.94 119.66 117.73 3pdz s GLN 93 Ca 0.76 0.88 -0.09 0.00 0.02 0.00 0.00 55.36 56.93 3pdz s GLN 93 Cb -0.29 -3.56 -0.00 0.00 1.00 0.00 0.00 33.01 30.15 3pdz s GLN 93 CO 0.32 -0.26 0.99 -1.12 -2.12 0.00 0.00 175.29 173.10 3pdz s SER 94 N 1.14 5.70 0.12 5.90 0.01 -1.26 -5.00 113.70 120.31 3pdz s SER 94 Ca 0.35 1.02 -0.31 0.00 1.31 0.00 0.00 55.95 58.33 3pdz s SER 94 Cb -0.16 -1.98 -0.09 0.00 0.21 0.00 0.00 66.02 64.00 3pdz s SER 94 CO 0.12 -1.10 1.58 -0.65 0.41 0.00 0.00 173.24 173.61 3pdz h PRO 95 N -0.36 -0.57 -0.03 12.44 0.11 -2.02 -3.56 132.00 138.02 3pdz h PRO 95 Ca -0.45 0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.70 3pdz h PRO 95 Cb 1.24 0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.48 3pdz h PRO 95 CO 0.62 -0.38 0.00 0.25 -0.21 0.00 0.00 178.00 178.29