#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 0.00 0.54 3.00 -1.26 -5.15 118.16 115.29 3pdz n LYS 2 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 3pdz n LYS 2 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.03 3pdz n LYS 2 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.40 177.05 3pdz n PRO 3 N -2.85 -0.63 0.00 1.64 -0.04 -1.26 -4.32 135.00 127.54 3pdz n PRO 3 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 3pdz n PRO 3 Cb 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.46 3pdz n PRO 3 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3pdz n GLY 4 N 2.40 2.74 3.70 0.55 0.00 -1.26 -5.01 105.19 108.31 3pdz n GLY 4 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.18 3.33 -0.02 1.61 1.01 -1.26 -4.73 116.67 114.42 3pdz s ASP 5 Ca 0.00 2.16 -0.01 0.00 0.71 0.00 0.00 52.55 55.41 3pdz s ASP 5 Cb 0.00 -2.56 -0.04 0.00 1.01 0.00 0.00 42.92 41.33 3pdz s ASP 5 CO 0.00 -2.83 0.08 -0.63 0.21 0.00 0.00 175.17 172.00 3pdz s ILE 6 N -2.60 4.74 0.02 0.77 1.09 -1.26 -1.74 121.20 122.23 3pdz s ILE 6 Ca 0.67 -0.34 -0.01 0.00 -1.10 0.00 0.00 60.65 59.87 3pdz s ILE 6 Cb -0.23 -3.14 -0.02 0.00 -1.06 0.00 0.00 42.46 38.01 3pdz s ILE 6 CO 0.56 0.40 -0.02 0.72 -0.10 0.00 0.00 174.94 176.50 3pdz s PHE 7 N -1.15 0.27 0.01 3.97 -0.12 -0.24 -4.89 117.98 115.84 3pdz s PHE 7 Ca 0.21 -0.57 0.07 0.00 -0.05 0.00 0.00 56.93 56.59 3pdz s PHE 7 Cb -0.12 -0.20 -0.03 0.00 -0.63 0.00 0.00 43.02 42.04 3pdz s PHE 7 CO 0.12 -0.22 -0.20 -1.83 -0.05 0.00 0.00 175.22 173.04 3pdz s GLU 8 N -1.77 2.13 -0.31 1.99 -1.05 -1.26 0.14 118.70 118.57 3pdz s GLU 8 Ca -0.13 -0.93 -0.11 0.00 -0.15 0.00 0.00 54.97 53.65 3pdz s GLU 8 Cb -0.08 -2.17 -0.02 0.00 -0.44 0.00 0.00 34.13 31.42 3pdz s GLU 8 CO -0.02 0.56 0.20 0.54 0.95 0.00 0.00 175.26 177.48 3pdz s VAL 9 N -0.82 5.06 -0.96 1.83 0.11 0.67 -4.91 120.40 121.39 3pdz s VAL 9 Ca 0.13 -0.16 -0.02 0.00 -2.93 0.00 0.00 61.98 59.00 3pdz s VAL 9 Cb -0.10 -3.53 0.28 0.00 -1.53 0.00 0.00 36.38 31.50 3pdz s VAL 9 CO 0.03 0.10 1.19 1.21 -3.33 0.00 0.00 175.10 174.30 3pdz n GLU 10 N 5.05 3.72 -2.53 1.54 4.07 -1.23 -0.48 120.64 130.78 3pdz n GLU 10 Ca -0.13 -4.57 -0.25 0.00 -0.06 0.00 0.00 57.16 52.14 3pdz n GLU 10 Cb 0.50 -2.44 0.03 0.00 -0.06 0.00 0.00 31.44 29.47 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 -2.41 3.30 -0.69 4.31 2.96 0.64 -4.86 118.68 121.92 3pdz s LEU 11 Ca 0.33 0.55 -0.17 0.00 -0.22 0.00 0.00 54.13 54.62 3pdz s LEU 11 Cb 0.04 -3.38 0.14 0.00 0.50 0.00 0.00 46.19 43.49 3pdz s LEU 11 CO 0.03 -1.03 0.75 0.00 -1.32 0.00 0.00 176.35 174.78 3pdz s ALA 12 N -2.90 3.60 0.45 5.97 0.00 -1.26 0.15 121.76 127.77 3pdz s ALA 12 Ca 0.53 -2.60 0.15 0.00 0.00 0.00 0.00 51.96 50.04 3pdz s ALA 12 Cb -0.10 -3.56 1.05 0.00 0.00 0.00 0.00 23.12 20.51 3pdz s ALA 12 CO 0.43 -2.37 2.01 -0.22 0.00 0.00 0.00 175.76 175.61 3pdz h LYS 13 N 8.77 0.00 0.14 0.00 3.11 -1.65 -1.45 116.57 125.49 3pdz h LYS 13 Ca -0.14 0.00 -0.32 0.00 -2.81 0.00 0.00 60.65 57.38 3pdz h LYS 13 Cb 1.07 0.00 -0.00 0.00 -1.00 0.00 0.00 32.23 32.30 3pdz h LYS 13 CO 1.01 0.16 -1.59 -0.97 -2.81 0.00 0.00 179.45 175.25 3pdz h ASN 14 N 0.00 0.47 -0.34 4.20 -1.24 0.13 -3.33 115.58 115.47 3pdz h ASN 14 Ca -0.00 -0.66 -0.06 0.00 0.71 0.00 0.00 56.30 56.28 3pdz h ASN 14 Cb 0.29 -0.15 -0.02 0.00 0.73 0.00 0.00 38.32 39.16 3pdz h ASN 14 CO 0.02 1.55 0.01 -0.78 -1.29 0.00 0.00 177.43 176.94 3pdz h ASP 15 N 0.08 0.67 -5.27 1.15 1.82 -1.75 -3.46 116.42 109.66 3pdz h ASP 15 Ca -0.27 -0.15 0.15 0.00 -0.39 0.00 0.00 57.03 56.37 3pdz h ASP 15 Cb 2.05 -0.18 -0.07 0.00 0.68 0.00 0.00 39.33 41.81 3pdz h ASP 15 CO 0.17 0.74 0.45 0.20 -1.61 0.00 0.00 179.24 179.19 3pdz s ASN 16 N -6.67 -0.16 0.00 2.28 0.01 -0.57 -5.10 114.94 104.72 3pdz s ASN 16 Ca -0.09 -0.49 0.00 0.00 -0.71 0.00 0.00 52.86 51.57 3pdz s ASN 16 Cb 0.15 0.54 0.00 0.00 0.41 0.00 0.00 41.25 42.35 3pdz s ASN 16 CO 0.80 -1.01 0.00 -1.20 -1.51 0.00 0.00 177.10 174.17 3pdz n SER 17 N -0.57 0.00 -1.48 -1.22 7.64 -1.26 -3.98 113.62 112.74 3pdz n SER 17 Ca -0.06 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.82 3pdz n SER 17 Cb 0.60 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.80 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 -1.41 -3.43 7.99 -1.26 -3.78 117.00 115.11 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 0.01 0.00 -0.11 0.00 0.00 43.42 43.32 3pdz n LEU 18 CO 0.00 -0.28 0.31 0.61 -1.51 0.00 0.00 177.39 176.52 3pdz n GLY 19 N 5.00 0.28 3.49 -0.72 0.00 -1.26 -2.90 105.19 109.08 3pdz n GLY 19 Ca 0.00 -0.04 -0.32 0.00 0.00 0.00 0.00 46.02 45.66 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 0.03 3.07 -0.51 -0.61 2.07 -1.26 0.22 121.20 124.22 3pdz s ILE 20 Ca 0.02 -0.86 -0.18 0.00 -1.41 0.00 0.00 60.65 58.22 3pdz s ILE 20 Cb 0.11 -2.25 0.08 0.00 0.13 0.00 0.00 42.46 40.53 3pdz s ILE 20 CO -0.03 0.49 0.54 -0.55 -1.91 0.00 0.00 174.94 173.48 3pdz s SER 21 N -1.04 6.19 0.13 4.50 0.15 -0.31 -4.86 113.70 118.46 3pdz s SER 21 Ca 0.13 -1.21 -0.09 0.00 0.70 0.00 0.00 55.95 55.48 3pdz s SER 21 Cb -0.11 -2.25 -0.06 0.00 -1.71 0.00 0.00 66.02 61.90 3pdz s SER 21 CO 0.03 -0.83 0.43 0.68 1.20 0.00 0.00 173.24 174.75 3pdz s VAL 22 N 2.20 5.07 0.28 4.45 -7.23 -1.26 -0.33 120.40 123.56 3pdz s VAL 22 Ca 0.10 0.37 -0.03 0.00 -1.81 0.00 0.00 61.98 60.61 3pdz s VAL 22 Cb -0.23 -3.64 0.01 0.00 0.56 0.00 0.00 36.38 33.08 3pdz s VAL 22 CO 0.08 0.15 0.41 1.07 -0.31 0.00 0.00 175.10 176.50 3pdz n THR 23 N 0.48 0.00 0.00 5.32 5.66 -1.21 -4.71 114.28 119.82 3pdz n THR 23 Ca -0.05 -1.30 0.00 0.00 -3.05 0.00 0.00 64.05 59.65 3pdz n THR 23 Cb 0.52 0.84 0.00 0.00 -1.55 0.00 0.00 70.33 70.14 3pdz n THR 23 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3pdz n GLY 24 N -0.44 2.38 5.00 1.09 0.00 -1.26 -3.18 105.19 108.77 3pdz n GLY 24 Ca -0.00 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.83 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 0.19 1.69 -0.02 0.00 -1.23 -2.56 105.19 103.27 3pdz n GLY 25 Ca 0.00 -0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.79 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 0.61 -0.97 1.61 0.24 -1.26 -3.87 118.33 114.69 3pdz n VAL 26 Ca 0.00 -0.25 -0.26 0.00 -2.04 0.00 0.00 64.34 61.78 3pdz n VAL 26 Cb 0.00 0.00 -0.04 0.00 -1.47 0.00 0.00 33.84 32.33 3pdz n VAL 26 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28 3pdz n ASN 27 N 1.11 6.32 0.19 -1.34 3.02 -1.25 -3.61 115.26 119.71 3pdz n ASN 27 Ca 0.07 -2.41 0.00 0.00 -0.03 0.00 0.00 54.58 52.21 3pdz n ASN 27 Cb 0.17 -1.28 0.00 0.00 -0.61 0.00 0.00 39.78 38.06 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -2.62 0.00 0.00 177.26 175.05 3pdz n THR 28 N 3.67 0.00 -0.05 3.41 -1.04 -1.26 -4.94 114.28 114.07 3pdz n THR 28 Ca 0.56 0.00 -0.13 0.00 -2.04 0.00 0.00 64.05 62.44 3pdz n THR 28 Cb 0.27 -0.19 -0.08 0.00 -1.82 0.00 0.00 70.33 68.52 3pdz n THR 28 CO 0.00 0.00 0.00 -1.28 -0.64 0.00 0.00 175.07 173.15 3pdz h SER 29 N 0.00 0.33 -1.86 8.00 0.87 -1.91 -3.46 113.55 115.54 3pdz h SER 29 Ca 0.00 -0.51 -0.00 0.00 -1.23 0.00 0.00 61.79 60.05 3pdz h SER 29 Cb 0.00 -0.09 0.00 0.00 -0.44 0.00 0.00 62.40 61.87 3pdz h SER 29 CO 0.00 0.77 0.00 1.33 -0.53 0.00 0.00 176.83 178.41 3pdz n VAL 30 N -4.58 0.00 0.00 2.23 0.24 -1.24 -5.01 118.33 109.98 3pdz n VAL 30 Ca -0.07 -0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.23 3pdz n VAL 30 Cb 0.37 -1.70 0.00 0.00 -1.47 0.00 0.00 33.84 31.03 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 -1.16 0.00 0.00 7.34 5.12 -1.26 -4.82 116.66 121.89 3pdz n ARG 31 Ca 0.00 0.49 0.00 0.00 -1.93 0.00 0.00 57.85 56.41 3pdz n ARG 31 Cb 0.00 -1.43 0.00 0.00 -1.16 0.00 0.00 32.46 29.88 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 -1.90 0.00 -1.56 -1.55 1.44 -1.26 -4.83 115.22 105.57 3pdz n HIS 32 Ca 0.00 0.00 -0.01 0.00 -2.01 0.00 0.00 57.72 55.70 3pdz n HIS 32 Cb 0.00 0.09 -0.01 0.00 0.12 0.00 0.00 29.99 30.19 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 1.98 0.37 3.90 -1.39 0.00 -1.26 -3.92 105.19 104.87 3pdz n GLY 33 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.12 1.89 0.02 -0.02 0.00 -1.25 -0.55 107.32 107.28 3pdz s GLY 34 Ca 0.00 -0.56 -0.01 0.00 0.00 0.00 0.00 44.72 44.15 3pdz s GLY 34 CO 0.00 -0.46 0.16 -1.50 0.00 0.00 0.00 173.10 171.30 3pdz s ILE 35 N -2.04 5.21 -0.17 0.90 -1.16 -1.25 -3.47 121.20 119.21 3pdz s ILE 35 Ca 0.44 -0.32 -0.01 0.00 -0.51 0.00 0.00 60.65 60.24 3pdz s ILE 35 Cb -0.11 -3.46 0.05 0.00 0.61 0.00 0.00 42.46 39.55 3pdz s ILE 35 CO 0.29 0.27 -0.02 -0.31 -2.81 0.00 0.00 174.94 172.36 3pdz s TYR 36 N -1.35 1.44 0.57 3.50 1.51 -1.19 -2.26 117.35 119.57 3pdz s TYR 36 Ca 0.29 -0.99 -0.19 0.00 -1.01 0.00 0.00 57.07 55.16 3pdz s TYR 36 Cb -0.13 -1.19 -0.06 0.00 -0.11 0.00 0.00 41.96 40.48 3pdz s TYR 36 CO 0.20 -0.60 0.98 1.33 -1.11 0.00 0.00 175.55 176.35 3pdz n VAL 37 N 4.94 3.49 -0.04 0.71 0.24 -1.20 -3.31 118.33 123.16 3pdz n VAL 37 Ca -0.10 -0.50 -0.16 0.00 -2.04 0.00 0.00 64.34 61.53 3pdz n VAL 37 Cb 0.47 -1.16 -0.13 0.00 -1.47 0.00 0.00 33.84 31.54 3pdz n VAL 37 CO 0.00 0.00 0.00 0.50 -2.14 0.00 0.00 176.83 175.19 3pdz h LYS 38 N 0.67 0.08 -1.75 7.34 3.11 -0.96 2.24 116.57 127.30 3pdz h LYS 38 Ca -0.48 -0.14 0.27 0.00 -2.81 0.00 0.00 60.65 57.49 3pdz h LYS 38 Cb 1.36 0.05 -0.11 0.00 -1.00 0.00 0.00 32.23 32.53 3pdz h LYS 38 CO 0.52 1.07 0.71 0.00 -2.81 0.00 0.00 179.45 178.94 3pdz s ALA 39 N -2.29 -2.03 -0.25 5.00 0.00 -0.94 -4.35 121.76 116.89 3pdz s ALA 39 Ca -0.19 0.58 -0.13 0.00 0.00 0.00 0.00 51.96 52.23 3pdz s ALA 39 Cb -0.01 0.42 -0.04 0.00 0.00 0.00 0.00 23.12 23.48 3pdz s ALA 39 CO 0.72 -1.01 0.28 0.14 0.00 0.00 0.00 175.76 175.89 3pdz s VAL 40 N -2.71 5.25 -0.48 0.00 -7.23 -1.26 -1.16 120.40 112.81 3pdz s VAL 40 Ca 0.13 0.41 -0.29 0.00 -1.81 0.00 0.00 61.98 60.42 3pdz s VAL 40 Cb 0.02 -3.62 0.02 0.00 0.56 0.00 0.00 36.38 33.37 3pdz s VAL 40 CO -0.02 0.24 1.23 -0.63 -0.31 0.00 0.00 175.10 175.61 3pdz s ILE 41 N 1.63 4.08 -0.44 -0.62 -1.09 0.61 -4.79 121.20 120.57 3pdz s ILE 41 Ca 0.12 1.07 -0.16 0.00 -2.23 0.00 0.00 60.65 59.46 3pdz s ILE 41 Cb -0.15 -4.51 -0.15 0.00 -1.58 0.00 0.00 42.46 36.06 3pdz s ILE 41 CO 0.09 -1.00 1.68 -0.81 -1.23 0.00 0.00 174.94 173.66 3pdz n PRO 42 N 8.03 0.93 0.00 2.79 -0.04 -1.26 -2.31 135.00 143.14 3pdz n PRO 42 Ca 0.13 -1.24 0.00 0.00 -0.04 0.00 0.00 63.50 62.34 3pdz n PRO 42 Cb 0.49 -2.50 0.00 0.00 -0.04 0.00 0.00 33.50 31.45 3pdz n PRO 42 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 3pdz n GLN 43 N 6.16 0.00 -3.15 0.54 1.13 -1.26 -4.96 117.38 115.84 3pdz n GLN 43 Ca 0.37 0.00 -0.32 0.00 -1.94 0.00 0.00 57.00 55.11 3pdz n GLN 43 Cb 0.25 0.00 -0.05 0.00 0.11 0.00 0.00 30.24 30.55 3pdz n GLN 43 CO 0.00 0.00 0.00 0.20 -1.44 0.00 0.00 177.06 175.82 3pdz s GLY 44 N -1.49 2.20 0.63 1.08 0.00 -0.98 -4.85 107.32 103.92 3pdz s GLY 44 Ca 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 44.72 44.60 3pdz s GLY 44 CO 0.00 0.06 0.99 0.00 0.00 0.00 0.00 173.10 174.15 3pdz h ALA 45 N 2.06 1.95 -0.34 3.20 0.00 -1.62 -1.81 119.26 122.70 3pdz h ALA 45 Ca -0.47 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.44 3pdz h ALA 45 Cb 1.18 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.97 3pdz h ALA 45 CO 0.66 -0.95 0.00 0.00 0.00 0.00 0.00 179.25 178.96 3pdz n ALA 46 N -1.49 -0.19 -0.19 0.00 0.00 -1.26 -1.77 120.51 115.62 3pdz n ALA 46 Ca -0.00 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.49 3pdz n ALA 46 Cb 0.97 0.00 0.33 0.00 0.00 0.00 0.00 19.45 20.75 3pdz n ALA 46 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3pdz h GLU 47 N 0.00 0.80 0.15 0.00 4.22 -1.46 0.93 114.58 119.21 3pdz h GLU 47 Ca 0.00 -0.05 -0.01 0.00 0.08 0.00 0.00 59.36 59.39 3pdz h GLU 47 Cb 0.00 -0.18 -0.00 0.00 0.50 0.00 0.00 28.75 29.07 3pdz h GLU 47 CO 0.00 0.53 -0.12 0.77 -2.18 0.00 0.00 179.01 178.01 3pdz h SER 48 N 0.82 -0.31 -0.64 1.04 0.02 -1.47 -2.95 113.55 110.06 3pdz h SER 48 Ca 0.30 0.02 -0.03 0.00 -0.84 0.00 0.00 61.79 61.25 3pdz h SER 48 Cb 0.15 0.10 -0.03 0.00 0.14 0.00 0.00 62.40 62.76 3pdz h SER 48 CO -0.09 -0.17 0.31 0.44 -1.14 0.00 0.00 176.83 176.18 3pdz h ASP 49 N -0.26 0.86 -0.76 3.07 5.19 -1.21 -3.47 116.42 119.84 3pdz h ASP 49 Ca -0.02 -0.09 0.00 0.00 -0.62 0.00 0.00 57.03 56.30 3pdz h ASP 49 Cb 0.21 -0.22 0.00 0.00 0.18 0.00 0.00 39.33 39.50 3pdz h ASP 49 CO 0.00 0.74 0.00 0.61 -3.12 0.00 0.00 179.24 177.47 3pdz n GLY 50 N -1.10 0.87 0.07 2.75 0.00 0.32 -5.00 105.19 103.10 3pdz n GLY 50 Ca 0.06 -0.67 -0.09 0.00 0.00 0.00 0.00 46.02 45.32 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 -6.85 1.61 9.65 -1.83 -3.46 114.38 113.50 3pdz h ARG 51 Ca 0.00 0.00 -0.49 0.00 -1.10 0.00 0.00 59.98 58.39 3pdz h ARG 51 Cb 0.93 0.00 0.02 0.00 -1.39 0.00 0.00 29.97 29.54 3pdz h ARG 51 CO 0.00 0.63 0.07 -1.50 2.80 0.00 0.00 179.97 181.97 3pdz s ILE 52 N -2.04 4.90 0.06 1.20 1.10 -1.26 -4.82 121.20 120.33 3pdz s ILE 52 Ca -0.12 0.27 -0.01 0.00 -0.51 0.00 0.00 60.65 60.28 3pdz s ILE 52 Cb -0.02 -3.82 -0.04 0.00 0.15 0.00 0.00 42.46 38.74 3pdz s ILE 52 CO 0.45 -0.69 -0.02 -1.00 -2.11 0.00 0.00 174.94 171.56 3pdz s HIS 53 N -2.56 0.57 0.13 3.50 3.76 -1.26 -4.83 115.29 114.60 3pdz s HIS 53 Ca 0.48 -1.08 -0.34 0.00 -0.15 0.00 0.00 55.06 53.97 3pdz s HIS 53 Cb -0.10 -0.41 -0.17 0.00 1.11 0.00 0.00 32.58 33.01 3pdz s HIS 53 CO 0.39 -0.38 0.97 1.63 -0.85 0.00 0.00 174.74 176.50 3pdz n LYS 54 N 0.08 0.55 -2.77 1.40 5.02 -1.26 -1.03 118.16 120.15 3pdz n LYS 54 Ca -0.13 0.19 -0.15 0.00 -2.02 0.00 0.00 58.31 56.21 3pdz n LYS 54 Cb 0.61 -1.57 -0.00 0.00 -0.02 0.00 0.00 35.03 34.05 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 1.85 -0.49 3.67 0.72 0.00 0.76 -4.80 105.19 106.90 3pdz n GLY 55 Ca 0.17 0.03 -0.42 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.27 6.63 -1.14 1.61 1.01 -0.20 -4.38 116.67 117.93 3pdz s ASP 56 Ca 0.14 2.38 -0.20 0.00 0.71 0.00 0.00 52.55 55.58 3pdz s ASP 56 Cb -0.07 -2.55 0.07 0.00 1.01 0.00 0.00 42.92 41.38 3pdz s ASP 56 CO 0.17 -0.91 1.55 -0.60 0.21 0.00 0.00 175.17 175.60 3pdz s ARG 57 N 3.35 3.78 -0.19 8.23 3.52 -1.16 -3.23 118.95 133.25 3pdz s ARG 57 Ca 0.74 -1.58 -0.29 0.00 -0.13 0.00 0.00 55.73 54.47 3pdz s ARG 57 Cb -0.37 -5.40 0.00 0.00 -1.56 0.00 0.00 34.95 27.63 3pdz s ARG 57 CO 0.32 -2.19 1.04 0.14 -0.81 0.00 0.00 175.30 173.81 3pdz s VAL 58 N 4.39 4.68 -0.27 7.11 -7.23 -0.96 -0.31 120.40 127.81 3pdz s VAL 58 Ca 0.48 2.00 0.13 0.00 -1.81 0.00 0.00 61.98 62.79 3pdz s VAL 58 Cb 0.01 -4.29 -0.18 0.00 0.56 0.00 0.00 36.38 32.49 3pdz s VAL 58 CO -0.02 -0.12 0.40 0.18 -0.31 0.00 0.00 175.10 175.23 3pdz n LEU 59 N 5.91 0.26 -3.79 1.32 7.99 -1.06 -3.86 117.00 123.77 3pdz n LEU 59 Ca 0.11 -0.22 -0.13 0.00 -0.01 0.00 0.00 56.01 55.77 3pdz n LEU 59 Cb 0.47 0.00 -0.09 0.00 -0.11 0.00 0.00 43.42 43.68 3pdz n LEU 59 CO 0.52 0.07 -0.05 0.00 -1.51 0.00 0.00 177.39 176.42 3pdz s ALA 60 N -2.61 -0.64 -0.26 -1.18 0.00 -0.69 0.20 121.76 116.59 3pdz s ALA 60 Ca -0.01 0.28 -0.04 0.00 0.00 0.00 0.00 51.96 52.20 3pdz s ALA 60 Cb 0.09 -0.01 0.09 0.00 0.00 0.00 0.00 23.12 23.29 3pdz s ALA 60 CO 0.54 -0.22 0.11 0.08 0.00 0.00 0.00 175.76 176.27 3pdz s VAL 61 N -1.08 0.04 -0.75 0.00 1.01 -0.94 -1.83 120.40 116.85 3pdz s VAL 61 Ca -0.11 -0.68 0.00 0.00 0.00 0.00 0.00 61.98 61.19 3pdz s VAL 61 Cb -0.05 -0.95 0.00 0.00 0.00 0.00 0.00 36.38 35.37 3pdz s VAL 61 CO 0.03 -0.60 0.00 0.59 0.00 0.00 0.00 175.10 175.12 3pdz n ASN 62 N 5.21 -5.12 0.00 3.32 5.03 0.22 -1.55 115.26 122.38 3pdz n ASN 62 Ca -0.06 0.18 0.00 0.00 0.87 0.00 0.00 54.58 55.57 3pdz n ASN 62 Cb 0.44 -3.24 0.00 0.00 -1.02 0.00 0.00 39.78 35.96 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 -0.44 1.00 3.45 7.41 0.00 -1.26 -5.06 105.19 110.29 3pdz n GLY 63 Ca -0.07 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.51 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 4.84 0.07 1.61 0.11 -0.60 -5.02 120.40 119.41 3pdz s VAL 64 Ca 0.00 -0.46 -0.32 0.00 -2.93 0.00 0.00 61.98 58.27 3pdz s VAL 64 Cb 0.00 -4.33 -0.11 0.00 -1.53 0.00 0.00 36.38 30.42 3pdz s VAL 64 CO 0.00 -0.85 1.85 -1.20 -3.33 0.00 0.00 175.10 171.58 3pdz n SER 65 N 6.27 3.87 0.06 3.54 7.64 -1.26 -2.21 113.62 131.54 3pdz n SER 65 Ca -0.06 0.98 0.11 0.00 1.01 0.00 0.00 58.87 60.91 3pdz n SER 65 Cb 0.45 -1.50 0.03 0.00 -1.01 0.00 0.00 64.21 62.18 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 6.01 0.66 -4.51 -3.43 0.00 0.54 -4.88 117.00 111.38 3pdz n LEU 66 Ca 0.19 0.15 -0.31 0.00 0.00 0.00 0.00 56.01 56.04 3pdz n LEU 66 Cb 0.36 -0.09 -0.16 0.00 0.00 0.00 0.00 43.42 43.52 3pdz n LEU 66 CO 0.68 -0.06 2.07 1.21 0.00 0.00 0.00 177.39 181.29 3pdz n GLU 67 N -2.26 0.14 0.00 1.96 4.07 -1.25 -3.00 120.64 120.30 3pdz n GLU 67 Ca 0.01 -0.07 0.00 0.00 -0.06 0.00 0.00 57.16 57.04 3pdz n GLU 67 Cb 0.49 -1.66 0.00 0.00 -0.06 0.00 0.00 31.44 30.21 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 3pdz n GLY 68 N 6.09 0.75 3.65 8.31 0.00 -1.21 -5.01 105.19 117.77 3pdz n GLY 68 Ca 0.63 -0.71 -0.00 0.00 0.00 0.00 0.00 46.02 45.94 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 -1.04 -2.07 0.54 4.61 0.00 0.29 -4.98 121.76 119.11 3pdz s ALA 69 Ca 0.00 0.58 0.01 0.00 0.00 0.00 0.00 51.96 52.55 3pdz s ALA 69 Cb 0.00 0.42 0.07 0.00 0.00 0.00 0.00 23.12 23.61 3pdz s ALA 69 CO 0.00 -1.03 0.52 0.25 0.00 0.00 0.00 175.76 175.50 3pdz n THR 70 N -0.47 0.00 0.32 0.00 -2.24 -1.26 -3.90 114.28 106.73 3pdz n THR 70 Ca -0.08 -0.87 -0.15 0.00 -2.27 0.00 0.00 64.05 60.69 3pdz n THR 70 Cb 0.62 -1.07 -0.07 0.00 -2.10 0.00 0.00 70.33 67.71 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 -0.43 -0.77 -0.80 4.78 2.76 -1.66 -2.66 115.15 116.36 3pdz h HIS 71 Ca -0.17 -0.02 0.22 0.00 -2.20 0.00 0.00 60.37 58.20 3pdz h HIS 71 Cb 0.66 0.26 -0.04 0.00 1.55 0.00 0.00 27.41 29.84 3pdz h HIS 71 CO 0.00 -0.44 0.57 -0.22 -1.30 0.00 0.00 177.93 176.54 3pdz h LYS 72 N -1.12 0.08 -0.10 5.26 3.64 -1.94 0.27 116.57 122.65 3pdz h LYS 72 Ca -0.09 -0.01 0.01 0.00 -1.27 0.00 0.00 60.65 59.30 3pdz h LYS 72 Cb 0.68 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.47 3pdz h LYS 72 CO 0.14 0.06 0.05 0.37 -2.27 0.00 0.00 179.45 177.79 3pdz h GLN 73 N 0.09 0.10 -0.24 1.90 4.15 -1.88 -1.15 115.11 118.08 3pdz h GLN 73 Ca 0.39 -0.01 -0.05 0.00 0.77 0.00 0.00 58.65 59.75 3pdz h GLN 73 Cb 1.41 -0.02 -0.01 0.00 0.21 0.00 0.00 27.48 29.07 3pdz h GLN 73 CO -0.04 0.07 -0.04 0.00 -1.93 0.00 0.00 178.83 176.89 3pdz h ALA 74 N 1.05 0.32 -0.98 3.38 0.00 -0.27 -2.36 119.26 120.41 3pdz h ALA 74 Ca 0.04 -0.25 0.33 0.00 0.00 0.00 0.00 54.91 55.03 3pdz h ALA 74 Cb 0.01 -0.08 -0.17 0.00 0.00 0.00 0.00 17.79 17.55 3pdz h ALA 74 CO -0.03 0.10 0.39 -0.24 0.00 0.00 0.00 179.25 179.47 3pdz h VAL 75 N 0.19 0.13 -0.26 0.00 3.04 -0.47 1.68 116.25 120.56 3pdz h VAL 75 Ca 0.06 -0.04 -0.06 0.00 -1.01 0.00 0.00 66.70 65.66 3pdz h VAL 75 Cb 0.49 0.00 -0.01 0.00 -2.01 0.00 0.00 31.29 29.76 3pdz h VAL 75 CO 0.02 0.02 -0.06 -0.33 -1.01 0.00 0.00 177.57 176.22 3pdz h GLU 76 N 0.12 0.49 0.37 4.17 5.08 -0.83 -1.64 114.58 122.34 3pdz h GLU 76 Ca 0.72 -0.19 -0.02 0.00 -1.00 0.00 0.00 59.36 58.87 3pdz h GLU 76 Cb 1.70 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.93 3pdz h GLU 76 CO -0.74 0.71 -0.18 1.79 -1.00 0.00 0.00 179.01 179.59 3pdz h THR 77 N 0.24 0.64 -0.57 1.13 1.35 0.26 1.24 112.91 117.20 3pdz h THR 77 Ca 0.07 -0.36 0.09 0.00 -0.55 0.00 0.00 66.41 65.66 3pdz h THR 77 Cb 0.52 0.82 -0.07 0.00 -1.73 0.00 0.00 68.15 67.68 3pdz h THR 77 CO 0.02 0.07 0.18 -0.07 -0.25 0.00 0.00 175.52 175.47 3pdz h LEU 78 N -0.70 0.13 0.52 3.87 3.38 0.18 -2.87 115.31 119.82 3pdz h LEU 78 Ca -0.05 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 3pdz h LEU 78 Cb 0.49 0.09 0.01 0.00 0.09 0.00 0.00 40.66 41.34 3pdz h LEU 78 CO 0.08 0.09 -0.25 -0.09 0.09 0.00 0.00 178.44 178.36 3pdz h ARG 79 N 0.34 -0.67 -3.39 1.13 2.43 -1.22 -3.33 114.38 109.67 3pdz h ARG 79 Ca 0.29 0.05 -0.16 0.00 -0.81 0.00 0.00 59.98 59.34 3pdz h ARG 79 Cb 0.38 0.15 -0.00 0.00 -0.42 0.00 0.00 29.97 30.08 3pdz h ARG 79 CO -0.32 -0.40 1.39 0.09 -1.51 0.00 0.00 179.97 179.21 3pdz n ASN 80 N -5.25 2.41 0.00 -3.80 3.02 0.43 -4.34 115.26 107.73 3pdz n ASN 80 Ca -0.10 -2.07 0.00 0.00 -0.03 0.00 0.00 54.58 52.39 3pdz n ASN 80 Cb 0.30 -0.71 0.00 0.00 -0.61 0.00 0.00 39.78 38.76 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 4.04 0.00 0.00 3.41 -2.24 -1.23 -4.84 114.28 113.42 3pdz n THR 81 Ca 0.21 0.25 0.00 0.00 -2.27 0.00 0.00 64.05 62.24 3pdz n THR 81 Cb 0.14 -1.14 0.00 0.00 -2.10 0.00 0.00 70.33 67.23 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 2.06 1.43 0.00 3.38 0.00 -1.26 -4.91 105.19 105.89 3pdz n GLY 82 Ca 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 46.02 45.16 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 -4.20 1.61 10.64 -1.26 -3.71 117.38 120.46 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 -0.68 -0.06 0.00 -0.86 0.00 0.00 30.24 28.64 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 3.92 -1.10 -0.39 1.01 -1.26 0.15 120.40 122.30 3pdz s VAL 84 Ca 0.00 -1.66 -0.11 0.00 0.00 0.00 0.00 61.98 60.21 3pdz s VAL 84 Cb 0.00 -3.12 0.25 0.00 0.00 0.00 0.00 36.38 33.51 3pdz s VAL 84 CO 0.00 -0.36 1.14 -0.69 0.00 0.00 0.00 175.10 175.19 3pdz s VAL 85 N -2.24 5.76 -0.94 2.92 1.01 0.39 -4.51 120.40 122.78 3pdz s VAL 85 Ca 0.32 -3.14 -0.12 0.00 0.00 0.00 0.00 61.98 59.04 3pdz s VAL 85 Cb -0.07 -4.65 0.24 0.00 0.00 0.00 0.00 36.38 31.89 3pdz s VAL 85 CO 0.22 -1.26 0.91 -2.28 0.00 0.00 0.00 175.10 172.69 3pdz s HIS 86 N -0.50 3.94 -0.20 5.22 5.04 -1.25 -0.26 115.29 127.28 3pdz s HIS 86 Ca 0.32 -2.24 -0.08 0.00 -1.54 0.00 0.00 55.06 51.52 3pdz s HIS 86 Cb -0.09 -3.84 -0.04 0.00 0.04 0.00 0.00 32.58 28.65 3pdz s HIS 86 CO -0.07 -0.99 0.07 -0.51 -2.34 0.00 0.00 174.74 170.91 3pdz s LEU 87 N -0.30 3.77 -0.53 8.88 1.43 0.37 -0.61 118.68 131.68 3pdz s LEU 87 Ca 0.23 0.02 -0.14 0.00 -1.03 0.00 0.00 54.13 53.22 3pdz s LEU 87 Cb -0.10 -1.97 0.13 0.00 0.03 0.00 0.00 46.19 44.28 3pdz s LEU 87 CO -0.09 0.12 0.47 -0.76 0.23 0.00 0.00 176.35 176.32 3pdz s LEU 88 N 0.71 6.06 0.00 1.79 1.02 -0.76 0.24 118.68 127.74 3pdz s LEU 88 Ca 0.04 -1.88 0.00 0.00 0.02 0.00 0.00 54.13 52.31 3pdz s LEU 88 Cb -0.13 -2.15 0.00 0.00 0.02 0.00 0.00 46.19 43.93 3pdz s LEU 88 CO 0.02 -0.79 0.00 0.18 0.02 0.00 0.00 176.35 175.78 3pdz n LEU 89 N 5.07 0.00 -3.93 1.79 4.77 0.38 -1.70 117.00 123.39 3pdz n LEU 89 Ca -0.11 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.74 3pdz n LEU 89 Cb 0.41 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.36 3pdz n LEU 89 CO 0.50 -0.09 -0.38 -0.70 -1.33 0.00 0.00 177.39 175.38 3pdz s GLU 90 N 1.24 0.22 -0.62 3.23 2.12 0.58 -1.08 118.70 124.39 3pdz s GLU 90 Ca 0.00 -0.21 -0.28 0.00 0.36 0.00 0.00 54.97 54.84 3pdz s GLU 90 Cb 0.00 -0.14 -0.11 0.00 0.26 0.00 0.00 34.13 34.13 3pdz s GLU 90 CO 0.00 0.03 2.48 1.17 -0.54 0.00 0.00 175.26 178.41 3pdz n LYS 91 N 2.69 0.76 -1.66 4.30 3.00 -0.71 -2.98 118.16 123.56 3pdz n LYS 91 Ca -0.15 0.02 -0.31 0.00 -0.00 0.00 0.00 58.31 57.88 3pdz n LYS 91 Cb 0.58 -2.84 -0.04 0.00 0.00 0.00 0.00 35.03 32.73 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 11.00 -0.41 -0.41 3.14 0.00 -1.26 -4.60 107.32 114.78 3pdz s GLY 92 Ca 1.10 -0.35 -0.24 0.00 0.00 0.00 0.00 44.72 45.22 3pdz s GLY 92 CO 0.34 4.03 0.85 1.62 0.00 0.00 0.00 173.10 179.94 3pdz s GLN 93 N 8.18 3.64 0.28 2.90 -0.44 -1.26 -4.93 119.66 128.03 3pdz s GLN 93 Ca 0.91 0.24 -0.19 0.00 -2.50 0.00 0.00 55.36 53.81 3pdz s GLN 93 Cb -0.15 -3.87 -0.09 0.00 -1.64 0.00 0.00 33.01 27.27 3pdz s GLN 93 CO 0.20 -1.02 0.78 0.45 0.50 0.00 0.00 175.29 176.19 3pdz s SER 94 N 2.02 7.01 0.39 6.67 0.15 -1.26 -4.96 113.70 123.72 3pdz s SER 94 Ca 0.34 1.47 0.13 0.00 0.70 0.00 0.00 55.95 58.59 3pdz s SER 94 Cb -0.12 -2.44 0.96 0.00 -1.71 0.00 0.00 66.02 62.71 3pdz s SER 94 CO 0.21 -0.08 1.86 -0.65 1.20 0.00 0.00 173.24 175.78 3pdz h PRO 95 N 2.94 0.52 -0.01 5.44 0.11 -2.05 -3.56 132.00 135.39 3pdz h PRO 95 Ca -0.48 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.60 3pdz h PRO 95 Cb 1.19 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.18 3pdz h PRO 95 CO 0.65 0.34 0.00 -2.37 -0.21 0.00 0.00 178.00 176.41