#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3pdz s LYS 2 N 0.00 0.18 0.00 0.54 0.00 -1.26 -5.16 119.74 114.04 3pdz s LYS 2 Ca 0.00 0.25 0.00 0.00 0.00 0.00 0.00 55.97 56.22 3pdz s LYS 2 Cb 0.00 -1.11 0.00 0.00 0.00 0.00 0.00 37.83 36.72 3pdz s LYS 2 CO 0.00 -0.62 0.00 -0.35 0.00 0.00 0.00 175.35 174.38 3pdz n PRO 3 N 5.32 -0.22 0.00 1.78 -0.04 -1.26 -4.39 135.00 136.19 3pdz n PRO 3 Ca -0.05 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.41 3pdz n PRO 3 Cb 0.50 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.96 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 1.86 3.09 3.78 0.55 0.00 -1.26 -5.01 105.19 108.19 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 -0.35 0.00 0.00 0.00 173.32 172.97 3pdz s ASP 5 N -1.15 4.57 0.02 1.61 2.15 -1.26 -4.77 116.67 117.84 3pdz s ASP 5 Ca 0.00 1.60 -0.05 0.00 0.43 0.00 0.00 52.55 54.53 3pdz s ASP 5 Cb 0.00 -2.36 -0.05 0.00 -0.30 0.00 0.00 42.92 40.22 3pdz s ASP 5 CO 0.00 -1.96 0.26 -0.63 -0.17 0.00 0.00 175.17 172.67 3pdz s ILE 6 N -3.00 5.31 -0.02 4.11 1.09 -1.26 -1.23 121.20 126.21 3pdz s ILE 6 Ca 0.61 0.06 -0.02 0.00 -1.10 0.00 0.00 60.65 60.19 3pdz s ILE 6 Cb -0.16 -3.57 0.00 0.00 -1.06 0.00 0.00 42.46 37.67 3pdz s ILE 6 CO 0.56 0.31 0.07 0.72 -0.10 0.00 0.00 174.94 176.49 3pdz s PHE 7 N -1.36 -0.04 -0.02 3.97 -0.12 -0.48 -4.85 117.98 115.08 3pdz s PHE 7 Ca 0.29 0.11 0.04 0.00 -0.05 0.00 0.00 56.93 57.33 3pdz s PHE 7 Cb -0.13 0.01 -0.03 0.00 -0.63 0.00 0.00 43.02 42.24 3pdz s PHE 7 CO 0.18 -0.06 -0.13 -1.83 -0.05 0.00 0.00 175.22 173.33 3pdz s GLU 8 N -0.16 2.45 -0.35 1.99 1.03 -1.26 0.11 118.70 122.52 3pdz s GLU 8 Ca -0.02 -0.74 -0.12 0.00 0.03 0.00 0.00 54.97 54.12 3pdz s GLU 8 Cb -0.02 -2.39 -0.00 0.00 -0.80 0.00 0.00 34.13 30.92 3pdz s GLU 8 CO 0.00 0.61 0.23 0.54 -1.33 0.00 0.00 175.26 175.31 3pdz s VAL 9 N -0.83 5.06 -0.95 1.83 0.11 0.63 -4.91 120.40 121.34 3pdz s VAL 9 Ca 0.13 -0.40 -0.01 0.00 -2.93 0.00 0.00 61.98 58.77 3pdz s VAL 9 Cb -0.11 -3.65 0.29 0.00 -1.53 0.00 0.00 36.38 31.38 3pdz s VAL 9 CO 0.03 -0.06 1.23 1.21 -3.33 0.00 0.00 175.10 174.17 3pdz n GLU 10 N 5.08 3.81 -2.51 1.54 2.13 -1.21 -0.20 120.64 129.28 3pdz n GLU 10 Ca -0.13 -4.58 -0.25 0.00 0.66 0.00 0.00 57.16 52.87 3pdz n GLU 10 Cb 0.49 -2.44 0.04 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 -2.56 3.22 -0.67 4.31 2.96 0.24 -4.85 118.68 121.33 3pdz s LEU 11 Ca 0.33 0.44 -0.17 0.00 -0.22 0.00 0.00 54.13 54.51 3pdz s LEU 11 Cb 0.06 -3.25 0.13 0.00 0.50 0.00 0.00 46.19 43.64 3pdz s LEU 11 CO 0.05 -1.13 0.73 0.00 -1.32 0.00 0.00 176.35 174.68 3pdz s ALA 12 N -2.93 3.58 0.45 5.97 0.00 -1.26 0.18 121.76 127.76 3pdz s ALA 12 Ca 0.55 -2.56 0.19 0.00 0.00 0.00 0.00 51.96 50.13 3pdz s ALA 12 Cb -0.10 -3.54 1.18 0.00 0.00 0.00 0.00 23.12 20.65 3pdz s ALA 12 CO 0.42 -2.35 2.04 -0.22 0.00 0.00 0.00 175.76 175.65 3pdz h LYS 13 N 8.82 0.00 0.00 0.00 3.11 -1.61 0.43 116.57 127.32 3pdz h LYS 13 Ca -0.16 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.68 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 1.02 0.15 -0.41 -0.97 -2.81 0.00 0.00 179.45 176.43 3pdz h ASN 14 N 0.00 0.00 0.20 4.20 -1.24 0.94 -3.33 115.58 116.34 3pdz h ASN 14 Ca -0.00 -0.02 -0.35 0.00 0.71 0.00 0.00 56.30 56.64 3pdz h ASN 14 Cb 0.29 0.00 -0.04 0.00 0.73 0.00 0.00 38.32 39.30 3pdz h ASN 14 CO 0.02 0.01 -2.01 0.47 -1.29 0.00 0.00 177.43 174.63 3pdz n ASP 15 N -2.79 1.64 -3.52 1.15 8.00 -0.77 -5.03 116.55 115.24 3pdz n ASP 15 Ca 0.03 0.20 -0.09 0.00 0.71 0.00 0.00 54.79 55.64 3pdz n ASP 15 Cb 0.52 -0.47 -0.02 0.00 -0.02 0.00 0.00 41.12 41.13 3pdz n ASP 15 CO 0.00 0.00 0.00 0.21 -0.39 0.00 0.00 177.20 177.02 3pdz s ASN 16 N -6.62 -0.39 0.00 -2.24 2.47 0.07 -5.10 114.94 103.14 3pdz s ASN 16 Ca -0.19 -0.05 0.00 0.00 0.42 0.00 0.00 52.86 53.04 3pdz s ASN 16 Cb 0.07 0.45 0.00 0.00 -1.45 0.00 0.00 41.25 40.32 3pdz s ASN 16 CO 0.77 -0.74 0.00 -1.20 -3.72 0.00 0.00 177.10 172.21 3pdz n SER 17 N -0.30 0.00 -1.94 -4.21 7.64 -1.26 -3.82 113.62 109.73 3pdz n SER 17 Ca -0.10 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.78 3pdz n SER 17 Cb 0.62 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.82 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 -2.37 -3.43 4.77 -1.26 -3.37 117.00 111.33 3pdz n LEU 18 Ca 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 56.01 55.95 3pdz n LEU 18 Cb 0.00 0.00 0.10 0.00 -2.33 0.00 0.00 43.42 41.19 3pdz n LEU 18 CO 0.00 -0.35 0.58 0.61 -1.33 0.00 0.00 177.39 176.90 3pdz n GLY 19 N 5.00 1.68 3.52 -0.72 0.00 -1.26 -3.39 105.19 110.02 3pdz n GLY 19 Ca 0.00 -0.14 -0.33 0.00 0.00 0.00 0.00 46.02 45.55 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 0.11 3.32 -0.48 -0.61 2.07 -1.26 -0.19 121.20 124.15 3pdz s ILE 20 Ca 0.07 -0.68 -0.18 0.00 -1.41 0.00 0.00 60.65 58.46 3pdz s ILE 20 Cb 0.36 -2.34 0.06 0.00 0.13 0.00 0.00 42.46 40.67 3pdz s ILE 20 CO -0.11 0.56 0.54 -0.55 -1.91 0.00 0.00 174.94 173.47 3pdz s SER 21 N -0.87 6.20 0.23 4.50 0.15 -0.96 -4.87 113.70 118.07 3pdz s SER 21 Ca 0.13 -0.98 -0.05 0.00 0.70 0.00 0.00 55.95 55.75 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 0.02 -0.78 0.48 0.68 1.20 0.00 0.00 173.24 174.84 3pdz s VAL 22 N 2.29 5.07 0.36 4.45 -7.23 -1.26 -1.30 120.40 122.78 3pdz s VAL 22 Ca 0.12 0.07 -0.03 0.00 -1.81 0.00 0.00 61.98 60.32 3pdz s VAL 22 Cb -0.20 -3.68 0.01 0.00 0.56 0.00 0.00 36.38 33.07 3pdz s VAL 22 CO 0.11 -0.16 0.52 -0.89 -0.31 0.00 0.00 175.10 174.38 3pdz s THR 23 N -1.89 0.00 0.00 5.32 2.01 -1.17 -4.72 115.64 115.20 3pdz s THR 23 Ca 0.43 -1.53 0.00 0.00 0.31 0.00 0.00 61.69 60.90 3pdz s THR 23 Cb -0.11 -2.70 0.00 0.00 0.01 0.00 0.00 72.50 69.70 3pdz s THR 23 CO 0.27 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 174.81 3pdz n GLY 24 N -0.58 2.82 5.00 4.40 0.00 -1.26 -3.15 105.19 112.42 3pdz n GLY 24 Ca -0.00 -0.29 0.00 0.00 0.00 0.00 0.00 46.02 45.73 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 0.55 1.90 -0.02 0.00 -1.22 -2.41 105.19 103.99 3pdz n GLY 25 Ca 0.00 -0.01 -0.26 0.00 0.00 0.00 0.00 46.02 45.75 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 1.03 -1.22 1.61 0.24 -1.26 -3.95 118.33 114.79 3pdz n VAL 26 Ca 0.00 -0.28 -0.36 0.00 -2.04 0.00 0.00 64.34 61.66 3pdz n VAL 26 Cb 0.00 0.00 -0.03 0.00 -1.47 0.00 0.00 33.84 32.34 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 1.15 5.14 0.18 -1.34 6.94 -1.25 -3.74 115.26 122.33 3pdz n ASN 27 Ca 0.10 -2.59 0.00 0.00 -0.02 0.00 0.00 54.58 52.07 3pdz n ASN 27 Cb 0.15 -1.36 0.00 0.00 -2.36 0.00 0.00 39.78 36.21 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -1.03 0.00 0.00 177.26 176.64 3pdz n THR 28 N 4.65 0.00 0.03 5.53 -1.04 -1.26 -4.96 114.28 117.23 3pdz n THR 28 Ca 0.56 0.00 -0.19 0.00 -2.04 0.00 0.00 64.05 62.39 3pdz n THR 28 Cb 0.28 -0.18 -0.11 0.00 -1.82 0.00 0.00 70.33 68.50 3pdz n THR 28 CO 0.00 0.00 0.00 0.77 -0.64 0.00 0.00 175.07 175.20 3pdz h SER 29 N 0.00 0.65 -2.86 8.00 4.64 -1.92 -3.46 113.55 118.59 3pdz h SER 29 Ca 0.00 -0.78 -0.26 0.00 -0.47 0.00 0.00 61.79 60.28 3pdz h SER 29 Cb 0.00 -0.20 0.12 0.00 -0.31 0.00 0.00 62.40 62.01 3pdz h SER 29 CO 0.00 1.35 0.15 1.33 -0.87 0.00 0.00 176.83 178.79 3pdz n VAL 30 N -4.08 0.00 0.35 0.95 0.24 -1.25 -4.98 118.33 109.56 3pdz n VAL 30 Ca -0.11 -0.43 -0.19 0.00 -2.04 0.00 0.00 64.34 61.57 3pdz n VAL 30 Cb 0.77 -1.36 -0.10 0.00 -1.47 0.00 0.00 33.84 31.68 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 -1.06 0.00 7.34 2.47 -1.89 -3.45 114.38 117.79 3pdz h ARG 31 Ca -0.26 0.07 0.00 0.00 -1.26 0.00 0.00 59.98 58.53 3pdz h ARG 31 Cb 0.77 0.24 0.00 0.00 -1.65 0.00 0.00 29.97 29.33 3pdz h ARG 31 CO 0.18 -0.71 0.00 0.72 0.56 0.00 0.00 179.97 180.72 3pdz n HIS 32 N -5.60 -0.35 -1.59 3.04 8.25 -1.26 -4.92 115.22 112.79 3pdz n HIS 32 Ca -0.13 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.32 3pdz n HIS 32 Cb 0.48 0.40 -0.01 0.00 1.12 0.00 0.00 29.99 31.98 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 0.97 0.40 3.88 -1.41 0.00 -1.26 -3.89 105.19 103.87 3pdz n GLY 33 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.13 1.95 0.24 -0.02 0.00 -1.25 -0.88 107.32 107.21 3pdz s GLY 34 Ca 0.00 -0.27 -0.06 0.00 0.00 0.00 0.00 44.72 44.39 3pdz s GLY 34 CO 0.00 -0.10 0.51 -1.50 0.00 0.00 0.00 173.10 172.01 3pdz s ILE 35 N -2.28 5.02 -0.22 0.90 2.07 -1.25 -3.44 121.20 122.00 3pdz s ILE 35 Ca 0.50 0.19 -0.04 0.00 -1.41 0.00 0.00 60.65 59.89 3pdz s ILE 35 Cb -0.10 -3.67 0.07 0.00 0.13 0.00 0.00 42.46 38.89 3pdz s ILE 35 CO 0.30 -0.15 0.08 -0.31 -1.91 0.00 0.00 174.94 172.95 3pdz s TYR 36 N -1.90 0.67 0.52 3.50 1.51 -1.19 -2.58 117.35 117.88 3pdz s TYR 36 Ca 0.44 -0.78 -0.22 0.00 -1.01 0.00 0.00 57.07 55.51 3pdz s TYR 36 Cb -0.11 -0.96 -0.06 0.00 -0.11 0.00 0.00 41.96 40.71 3pdz s TYR 36 CO 0.26 -0.66 1.22 1.33 -1.11 0.00 0.00 175.55 176.59 3pdz n VAL 37 N 5.15 3.42 -0.05 0.71 0.24 -1.21 -3.04 118.33 123.56 3pdz n VAL 37 Ca -0.07 -0.50 -0.15 0.00 -2.04 0.00 0.00 64.34 61.58 3pdz n VAL 37 Cb 0.46 -1.48 -0.13 0.00 -1.47 0.00 0.00 33.84 31.21 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 1.37 0.06 -1.95 7.34 3.64 -1.48 2.04 116.57 127.58 3pdz h LYS 38 Ca -0.49 -0.10 0.26 0.00 -1.27 0.00 0.00 60.65 59.05 3pdz h LYS 38 Cb 1.32 0.04 -0.09 0.00 -0.41 0.00 0.00 32.23 33.09 3pdz h LYS 38 CO 0.56 1.05 0.70 0.00 -2.27 0.00 0.00 179.45 179.50 3pdz s ALA 39 N -2.27 -2.00 -0.38 5.00 0.00 -1.10 -4.33 121.76 116.69 3pdz s ALA 39 Ca -0.18 0.29 -0.16 0.00 0.00 0.00 0.00 51.96 51.90 3pdz s ALA 39 Cb -0.02 0.57 0.00 0.00 0.00 0.00 0.00 23.12 23.67 3pdz s ALA 39 CO 0.72 -1.07 0.40 0.14 0.00 0.00 0.00 175.76 175.95 3pdz s VAL 40 N -2.57 5.13 -0.25 0.00 -7.23 -1.26 -2.27 120.40 111.94 3pdz s VAL 40 Ca 0.17 -0.12 -0.29 0.00 -1.81 0.00 0.00 61.98 59.92 3pdz s VAL 40 Cb 0.01 -3.92 0.01 0.00 0.56 0.00 0.00 36.38 33.03 3pdz s VAL 40 CO -0.00 -0.24 1.12 -0.63 -0.31 0.00 0.00 175.10 175.04 3pdz s ILE 41 N 2.08 4.49 -0.39 -0.62 1.09 0.73 -4.90 121.20 123.68 3pdz s ILE 41 Ca 0.12 1.77 -0.04 0.00 -1.10 0.00 0.00 60.65 61.40 3pdz s ILE 41 Cb -0.17 -4.26 -0.04 0.00 -1.06 0.00 0.00 42.46 36.94 3pdz s ILE 41 CO 0.13 -0.28 1.49 -0.81 -0.10 0.00 0.00 174.94 175.36 3pdz n PRO 42 N 6.64 0.88 0.00 2.79 -0.04 -1.26 -3.09 135.00 140.92 3pdz n PRO 42 Ca 0.13 -0.94 0.00 0.00 -0.04 0.00 0.00 63.50 62.65 3pdz n PRO 42 Cb 0.46 -2.22 0.00 0.00 -0.04 0.00 0.00 33.50 31.70 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 4.84 0.00 -2.44 0.54 7.27 -1.26 -5.05 117.38 121.27 3pdz n GLN 43 Ca 0.21 0.00 -0.25 0.00 0.07 0.00 0.00 57.00 57.03 3pdz n GLN 43 Cb 0.08 -0.09 0.04 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 -2.96 1.65 0.36 1.69 0.00 -1.18 -4.94 107.32 101.95 3pdz s GLY 44 Ca 0.00 -0.89 0.19 0.00 0.00 0.00 0.00 44.72 44.02 3pdz s GLY 44 CO 0.00 -0.59 1.52 0.00 0.00 0.00 0.00 173.10 174.03 3pdz h ALA 45 N -0.19 1.13 0.30 3.20 0.00 -1.57 -2.59 119.26 119.54 3pdz h ALA 45 Ca -0.45 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.45 3pdz h ALA 45 Cb 1.28 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.07 3pdz h ALA 45 CO 0.59 -0.13 -0.15 0.00 0.00 0.00 0.00 179.25 179.57 3pdz h ALA 46 N 1.53 -0.41 -0.75 0.00 0.00 -1.77 -2.67 119.26 115.20 3pdz h ALA 46 Ca 0.00 -0.17 0.06 0.00 0.00 0.00 0.00 54.91 54.80 3pdz h ALA 46 Cb 0.36 0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.25 3pdz h ALA 46 CO 0.00 -0.43 0.45 1.05 0.00 0.00 0.00 179.25 180.32 3pdz h GLU 47 N -1.01 0.80 0.00 0.00 -0.00 -1.64 1.04 114.58 113.77 3pdz h GLU 47 Ca -0.04 -0.05 0.00 0.00 -0.00 0.00 0.00 59.36 59.27 3pdz h GLU 47 Cb 0.47 -0.18 0.00 0.00 -0.00 0.00 0.00 28.75 29.04 3pdz h GLU 47 CO 0.07 0.53 0.00 0.45 -0.00 0.00 0.00 179.01 180.05 3pdz n SER 48 N -4.71 0.00 -0.37 3.06 2.88 -1.14 -2.51 113.62 110.84 3pdz n SER 48 Ca 0.10 0.98 0.01 0.00 -1.33 0.00 0.00 58.87 58.63 3pdz n SER 48 Cb 0.17 -0.48 0.16 0.00 -0.75 0.00 0.00 64.21 63.31 3pdz n SER 48 CO 0.00 0.00 0.00 -0.78 -1.23 0.00 0.00 175.04 173.03 3pdz h ASP 49 N 0.00 1.08 -0.48 -3.46 1.82 -1.43 -3.46 116.42 110.48 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 -0.24 0.00 0.00 0.68 0.00 0.00 39.33 39.77 3pdz h ASP 49 CO 0.00 0.72 0.00 0.61 -1.61 0.00 0.00 179.24 178.96 3pdz n GLY 50 N -1.37 0.70 0.10 -0.78 0.00 0.36 -4.98 105.19 99.21 3pdz n GLY 50 Ca 0.14 -0.75 -0.18 0.00 0.00 0.00 0.00 46.02 45.23 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 0.20 -7.00 1.61 2.47 -1.85 -3.46 114.38 106.35 3pdz h ARG 51 Ca 0.00 -0.33 -0.45 0.00 -1.26 0.00 0.00 59.98 57.95 3pdz h ARG 51 Cb 0.96 0.12 -0.02 0.00 -1.65 0.00 0.00 29.97 29.38 3pdz h ARG 51 CO 0.00 1.15 0.30 -1.50 0.56 0.00 0.00 179.97 180.48 3pdz s ILE 52 N -2.40 4.44 0.04 2.04 1.10 -1.26 -4.72 121.20 120.43 3pdz s ILE 52 Ca -0.15 1.40 -0.01 0.00 -0.51 0.00 0.00 60.65 61.38 3pdz s ILE 52 Cb -0.00 -3.60 -0.03 0.00 0.15 0.00 0.00 42.46 38.97 3pdz s ILE 52 CO 0.78 -0.29 -0.03 -1.00 -2.11 0.00 0.00 174.94 172.28 3pdz s HIS 53 N -2.14 0.47 0.12 3.50 3.76 -1.26 -4.88 115.29 114.85 3pdz s HIS 53 Ca 0.61 -0.90 -0.35 0.00 -0.15 0.00 0.00 55.06 54.27 3pdz s HIS 53 Cb -0.09 -0.34 -0.17 0.00 1.11 0.00 0.00 32.58 33.09 3pdz s HIS 53 CO 0.14 -0.31 1.09 1.17 -0.85 0.00 0.00 174.74 175.98 3pdz n LYS 54 N 0.56 0.74 -2.13 1.40 4.81 -1.26 -1.18 118.16 121.09 3pdz n LYS 54 Ca -0.17 0.26 -0.09 0.00 -0.87 0.00 0.00 58.31 57.44 3pdz n LYS 54 Cb 0.59 -1.73 -0.01 0.00 0.02 0.00 0.00 35.03 33.90 3pdz n LYS 54 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3pdz n GLY 55 N 1.97 -0.11 3.73 3.14 0.00 0.69 -4.56 105.19 110.05 3pdz n GLY 55 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.78 3pdz n GLY 55 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 3pdz s ASP 56 N -1.96 6.70 -0.80 1.61 1.47 -0.32 -3.89 116.67 119.47 3pdz s ASP 56 Ca 0.00 2.57 -0.26 0.00 1.18 0.00 0.00 52.55 56.04 3pdz s ASP 56 Cb 0.00 -2.61 0.04 0.00 -0.34 0.00 0.00 42.92 40.01 3pdz s ASP 56 CO 0.00 -0.69 1.29 -0.60 0.68 0.00 0.00 175.17 175.85 3pdz s ARG 57 N 0.17 3.28 -0.41 2.11 3.00 -0.29 -3.31 118.95 123.51 3pdz s ARG 57 Ca 0.62 -0.51 -0.27 0.00 -1.00 0.00 0.00 55.73 54.57 3pdz s ARG 57 Cb -0.41 -4.46 0.02 0.00 0.00 0.00 0.00 34.95 30.10 3pdz s ARG 57 CO 0.38 -2.13 1.02 0.14 0.00 0.00 0.00 175.30 174.71 3pdz s VAL 58 N 5.39 4.44 -0.04 7.11 -7.23 -1.07 0.07 120.40 129.08 3pdz s VAL 58 Ca 0.36 1.23 0.14 0.00 -1.81 0.00 0.00 61.98 61.90 3pdz s VAL 58 Cb -0.07 -4.45 -0.21 0.00 0.56 0.00 0.00 36.38 32.22 3pdz s VAL 58 CO 0.09 -0.72 0.26 0.18 -0.31 0.00 0.00 175.10 174.60 3pdz n LEU 59 N 7.18 0.00 -3.81 1.32 7.99 -1.04 -3.76 117.00 124.88 3pdz n LEU 59 Ca 0.09 0.00 -0.12 0.00 -0.01 0.00 0.00 56.01 55.97 3pdz n LEU 59 Cb 0.48 0.05 -0.09 0.00 -0.11 0.00 0.00 43.42 43.75 3pdz n LEU 59 CO 0.63 0.05 -0.06 0.00 -1.51 0.00 0.00 177.39 176.50 3pdz s ALA 60 N -2.86 -0.57 -0.26 -1.18 0.00 -1.01 0.12 121.76 116.00 3pdz s ALA 60 Ca -0.05 0.09 -0.04 0.00 0.00 0.00 0.00 51.96 51.96 3pdz s ALA 60 Cb 0.08 0.11 0.09 0.00 0.00 0.00 0.00 23.12 23.40 3pdz s ALA 60 CO 0.57 -0.25 0.11 0.08 0.00 0.00 0.00 175.76 176.27 3pdz s VAL 61 N -1.48 0.05 -0.93 0.00 1.01 -0.97 -1.71 120.40 116.37 3pdz s VAL 61 Ca -0.13 -0.70 0.00 0.00 0.00 0.00 0.00 61.98 61.15 3pdz s VAL 61 Cb -0.06 -0.97 0.00 0.00 0.00 0.00 0.00 36.38 35.35 3pdz s VAL 61 CO 0.02 -0.61 0.00 0.59 0.00 0.00 0.00 175.10 175.10 3pdz n ASN 62 N 5.21 -5.04 0.00 3.32 5.03 0.23 -1.65 115.26 122.36 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 0.44 -3.31 0.00 0.00 -1.02 0.00 0.00 39.78 35.88 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 -0.60 0.97 3.45 7.41 0.00 -1.26 -5.07 105.19 110.09 3pdz n GLY 63 Ca -0.09 0.00 -0.44 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 4.85 -0.10 1.61 0.11 -0.66 -5.01 120.40 119.20 3pdz s VAL 64 Ca 0.00 -0.43 -0.30 0.00 -2.93 0.00 0.00 61.98 58.32 3pdz s VAL 64 Cb 0.00 -4.31 -0.08 0.00 -1.53 0.00 0.00 36.38 30.47 3pdz s VAL 64 CO 0.00 -0.81 2.08 -0.24 -3.33 0.00 0.00 175.10 172.80 3pdz n SER 65 N 6.23 3.60 0.07 3.54 2.88 -1.26 -2.29 113.62 126.39 3pdz n SER 65 Ca -0.06 0.60 0.12 0.00 -1.33 0.00 0.00 58.87 58.20 3pdz n SER 65 Cb 0.46 -1.50 0.10 0.00 -0.75 0.00 0.00 64.21 62.51 3pdz n SER 65 CO 0.00 0.00 0.00 -0.07 -1.23 0.00 0.00 175.04 173.74 3pdz h LEU 66 N 12.34 0.00 -8.23 2.46 3.38 0.62 -3.47 115.31 122.40 3pdz h LEU 66 Ca -0.45 -0.17 -0.61 0.00 0.09 0.00 0.00 57.88 56.74 3pdz h LEU 66 Cb 1.25 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.96 3pdz h LEU 66 CO 0.95 0.08 1.53 1.21 0.09 0.00 0.00 178.44 182.31 3pdz n GLU 67 N -2.27 0.45 0.00 1.13 2.13 -1.24 -3.39 120.64 117.45 3pdz n GLU 67 Ca 0.02 0.08 0.00 0.00 0.66 0.00 0.00 57.16 57.92 3pdz n GLU 67 Cb 0.47 -2.03 0.00 0.00 0.27 0.00 0.00 31.44 30.15 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 6.71 0.70 3.74 8.31 0.00 -1.18 -4.99 105.19 118.48 3pdz n GLY 68 Ca 0.52 -0.76 0.00 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 -1.10 -2.07 0.57 4.61 0.00 -0.06 -4.96 121.76 118.75 3pdz s ALA 69 Ca 0.00 0.33 0.00 0.00 0.00 0.00 0.00 51.96 52.30 3pdz s ALA 69 Cb 0.00 0.56 0.08 0.00 0.00 0.00 0.00 23.12 23.76 3pdz s ALA 69 CO 0.00 -1.07 0.59 0.25 0.00 0.00 0.00 175.76 175.53 3pdz n THR 70 N -0.58 0.00 0.42 0.00 -2.24 -1.26 -4.01 114.28 106.61 3pdz n THR 70 Ca -0.05 -0.97 -0.17 0.00 -2.27 0.00 0.00 64.05 60.59 3pdz n THR 70 Cb 0.61 -1.05 -0.08 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 -0.46 -1.01 -0.84 4.78 2.76 -1.64 -2.28 115.15 116.46 3pdz h HIS 71 Ca -0.20 -0.02 0.20 0.00 -2.20 0.00 0.00 60.37 58.15 3pdz h HIS 71 Cb 0.74 0.33 -0.06 0.00 1.55 0.00 0.00 27.41 29.97 3pdz h HIS 71 CO 0.00 -0.63 0.57 -0.22 -1.30 0.00 0.00 177.93 176.35 3pdz h LYS 72 N -1.20 0.31 -0.13 5.26 3.64 -1.95 0.27 116.57 122.77 3pdz h LYS 72 Ca -0.11 -0.02 0.01 0.00 -1.27 0.00 0.00 60.65 59.26 3pdz h LYS 72 Cb 0.83 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.57 3pdz h LYS 72 CO 0.18 0.20 0.06 0.37 -2.27 0.00 0.00 179.45 177.99 3pdz h GLN 73 N 0.31 0.13 -0.08 1.90 4.15 -1.88 -1.22 115.11 118.42 3pdz h GLN 73 Ca 0.43 -0.01 -0.02 0.00 0.77 0.00 0.00 58.65 59.82 3pdz h GLN 73 Cb 1.18 -0.03 -0.00 0.00 0.21 0.00 0.00 27.48 28.84 3pdz h GLN 73 CO -0.13 0.08 -0.01 0.00 -1.93 0.00 0.00 178.83 176.85 3pdz h ALA 74 N 1.07 0.11 -1.00 3.38 0.00 -0.31 -2.61 119.26 119.90 3pdz h ALA 74 Ca 0.05 -0.20 0.37 0.00 0.00 0.00 0.00 54.91 55.13 3pdz h ALA 74 Cb 0.01 -0.03 -0.18 0.00 0.00 0.00 0.00 17.79 17.59 3pdz h ALA 74 CO -0.04 -0.18 0.38 -0.24 0.00 0.00 0.00 179.25 179.17 3pdz h VAL 75 N -0.16 0.02 -0.21 0.00 3.04 -0.31 1.68 116.25 120.31 3pdz h VAL 75 Ca 0.02 -0.01 -0.05 0.00 -1.01 0.00 0.00 66.70 65.66 3pdz h VAL 75 Cb 0.39 0.00 -0.01 0.00 -2.01 0.00 0.00 31.29 29.67 3pdz h VAL 75 CO 0.01 0.00 -0.05 -0.33 -1.01 0.00 0.00 177.57 176.19 3pdz h GLU 76 N 0.02 0.41 0.24 4.17 5.08 -0.95 -1.49 114.58 122.06 3pdz h GLU 76 Ca 0.76 -0.16 -0.01 0.00 -1.00 0.00 0.00 59.36 58.95 3pdz h GLU 76 Cb 1.89 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 31.12 3pdz h GLU 76 CO -0.81 0.65 -0.12 1.79 -1.00 0.00 0.00 179.01 179.53 3pdz h THR 77 N 0.14 0.82 -0.43 1.13 1.35 0.25 1.16 112.91 117.33 3pdz h THR 77 Ca 0.05 -0.45 0.08 0.00 -0.55 0.00 0.00 66.41 65.54 3pdz h THR 77 Cb 0.50 1.08 -0.07 0.00 -1.73 0.00 0.00 68.15 67.93 3pdz h THR 77 CO 0.02 0.10 0.04 -0.07 -0.25 0.00 0.00 175.52 175.35 3pdz h LEU 78 N -0.56 -0.10 0.40 3.87 3.38 0.07 -2.87 115.31 119.50 3pdz h LEU 78 Ca -0.03 0.09 -0.02 0.00 0.09 0.00 0.00 57.88 58.01 3pdz h LEU 78 Cb 0.41 0.15 0.00 0.00 0.09 0.00 0.00 40.66 41.31 3pdz h LEU 78 CO 0.05 -0.02 -0.19 -0.09 0.09 0.00 0.00 178.44 178.29 3pdz h ARG 79 N 0.15 -0.51 -3.95 1.13 2.43 -1.22 -3.33 114.38 109.08 3pdz h ARG 79 Ca 0.21 0.03 -0.31 0.00 -0.81 0.00 0.00 59.98 59.11 3pdz h ARG 79 Cb 0.29 0.12 0.03 0.00 -0.42 0.00 0.00 29.97 29.99 3pdz h ARG 79 CO -0.32 -0.20 1.87 0.09 -1.51 0.00 0.00 179.97 179.90 3pdz n ASN 80 N -5.17 2.44 0.00 -3.80 3.02 0.40 -4.40 115.26 107.76 3pdz n ASN 80 Ca -0.09 -2.28 0.00 0.00 -0.03 0.00 0.00 54.58 52.18 3pdz n ASN 80 Cb 0.28 -0.83 0.00 0.00 -0.61 0.00 0.00 39.78 38.63 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 5.04 0.00 0.00 3.41 -2.24 -1.24 -4.80 114.28 114.45 3pdz n THR 81 Ca 0.30 0.40 0.00 0.00 -2.27 0.00 0.00 64.05 62.48 3pdz n THR 81 Cb 0.15 -1.36 0.00 0.00 -2.10 0.00 0.00 70.33 67.03 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 1.78 1.43 0.00 3.38 0.00 -1.26 -4.90 105.19 105.62 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 -4.19 1.61 10.64 -1.26 -3.75 117.38 120.43 3pdz n GLN 83 Ca 0.00 0.00 -0.24 0.00 -1.83 0.00 0.00 57.00 54.93 3pdz n GLN 83 Cb 0.00 -0.70 -0.06 0.00 -0.86 0.00 0.00 30.24 28.61 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 -0.49 3.93 -1.09 -0.39 1.01 -1.26 0.13 120.40 122.25 3pdz s VAL 84 Ca 0.00 -1.51 -0.11 0.00 0.00 0.00 0.00 61.98 60.36 3pdz s VAL 84 Cb 0.00 -3.06 0.25 0.00 0.00 0.00 0.00 36.38 33.57 3pdz s VAL 84 CO 0.00 -0.25 1.12 -0.69 0.00 0.00 0.00 175.10 175.29 3pdz s VAL 85 N -2.01 5.74 -0.84 2.92 1.01 0.47 -4.53 120.40 123.16 3pdz s VAL 85 Ca 0.30 -3.10 -0.08 0.00 0.00 0.00 0.00 61.98 59.11 3pdz s VAL 85 Cb -0.08 -4.65 0.22 0.00 0.00 0.00 0.00 36.38 31.87 3pdz s VAL 85 CO 0.21 -1.25 0.76 -2.28 0.00 0.00 0.00 175.10 172.53 3pdz s HIS 86 N -0.44 3.79 -0.18 5.22 5.04 -1.24 0.80 115.29 128.28 3pdz s HIS 86 Ca 0.31 -2.49 -0.07 0.00 -1.54 0.00 0.00 55.06 51.27 3pdz s HIS 86 Cb -0.09 -3.57 -0.04 0.00 0.04 0.00 0.00 32.58 28.93 3pdz s HIS 86 CO -0.07 -0.90 0.06 -0.51 -2.34 0.00 0.00 174.74 170.98 3pdz s LEU 87 N -0.44 3.80 -0.50 8.88 1.43 0.72 -0.60 118.68 131.97 3pdz s LEU 87 Ca 0.22 0.07 -0.14 0.00 -1.03 0.00 0.00 54.13 53.26 3pdz s LEU 87 Cb -0.12 -1.96 0.11 0.00 0.03 0.00 0.00 46.19 44.25 3pdz s LEU 87 CO -0.08 0.17 0.42 -0.76 0.23 0.00 0.00 176.35 176.33 3pdz s LEU 88 N 0.39 5.88 0.00 1.79 1.02 -0.70 0.23 118.68 127.30 3pdz s LEU 88 Ca 0.03 -1.72 0.00 0.00 0.02 0.00 0.00 54.13 52.46 3pdz s LEU 88 Cb -0.12 -2.14 0.00 0.00 0.02 0.00 0.00 46.19 43.95 3pdz s LEU 88 CO 0.00 -0.75 0.00 0.18 0.02 0.00 0.00 176.35 175.80 3pdz n LEU 89 N 5.13 0.00 -3.76 1.79 4.77 0.30 -2.40 117.00 122.83 3pdz n LEU 89 Ca -0.12 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 41.38 3pdz n LEU 89 CO 0.49 -0.07 -0.12 -0.70 -1.33 0.00 0.00 177.39 175.66 3pdz s GLU 90 N 1.56 0.23 -0.39 3.23 2.12 0.11 -1.38 118.70 124.19 3pdz s GLU 90 Ca 0.00 0.42 -0.39 0.00 0.36 0.00 0.00 54.97 55.36 3pdz s GLU 90 Cb 0.00 -0.00 -0.15 0.00 0.26 0.00 0.00 34.13 34.24 3pdz s GLU 90 CO 0.00 -0.10 2.09 1.17 -0.54 0.00 0.00 175.26 177.88 3pdz n LYS 91 N 3.61 0.73 -1.65 4.30 3.00 -0.36 -1.14 118.16 126.64 3pdz n LYS 91 Ca -0.19 0.21 -0.36 0.00 -0.00 0.00 0.00 58.31 57.98 3pdz n LYS 91 Cb 0.56 -2.08 0.07 0.00 0.00 0.00 0.00 35.03 33.58 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 6.20 2.63 -0.19 3.14 0.00 -1.25 -4.50 107.32 113.34 3pdz s GLY 92 Ca 1.11 1.05 -0.29 0.00 0.00 0.00 0.00 44.72 46.58 3pdz s GLY 92 CO 0.58 1.46 1.22 1.20 0.00 0.00 0.00 173.10 177.56 3pdz s GLN 93 N -3.59 4.20 0.67 2.90 -0.21 -1.26 -4.92 119.66 117.45 3pdz s GLN 93 Ca 0.78 1.55 -0.06 0.00 0.02 0.00 0.00 55.36 57.65 3pdz s GLN 93 Cb -0.33 -3.75 0.05 0.00 1.00 0.00 0.00 33.01 29.97 3pdz s GLN 93 CO 0.41 -0.74 0.98 -1.12 -2.12 0.00 0.00 175.29 172.70 3pdz s SER 94 N 1.90 5.05 0.45 5.90 0.01 -1.26 -4.96 113.70 120.79 3pdz s SER 94 Ca 0.53 0.53 0.22 0.00 1.31 0.00 0.00 55.95 58.54 3pdz s SER 94 Cb -0.20 -1.28 1.21 0.00 0.21 0.00 0.00 66.02 65.97 3pdz s SER 94 CO 0.14 -1.44 1.85 -0.65 0.41 0.00 0.00 173.24 173.55 3pdz h PRO 95 N -0.48 0.27 -0.03 12.44 0.11 -2.05 -3.55 132.00 138.71 3pdz h PRO 95 Ca -0.45 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3pdz h PRO 95 Cb 1.30 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.35 3pdz h PRO 95 CO 0.60 0.18 0.00 0.25 -0.21 0.00 0.00 178.00 178.82