#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 0.77 0.09 0.54 1.02 -1.26 -4.38 119.74 116.52 3pdz s LYS 2 Ca 0.00 -0.58 -0.27 0.00 0.02 0.00 0.00 55.97 55.14 3pdz s LYS 2 Cb 0.00 -0.25 -0.11 0.00 -0.52 0.00 0.00 37.83 36.96 3pdz s LYS 2 CO 0.00 -1.21 1.44 -1.35 -0.92 0.00 0.00 175.35 173.32 3pdz h PRO 3 N 6.87 -0.48 0.00 -1.68 0.11 -1.89 -3.46 132.00 131.47 3pdz h PRO 3 Ca 0.06 0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.20 3pdz h PRO 3 Cb 1.12 0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.34 3pdz h PRO 3 CO 0.14 -0.32 0.00 0.41 -0.21 0.00 0.00 178.00 178.01 3pdz n GLY 4 N -1.36 3.17 3.71 -0.55 0.00 -1.26 -5.02 105.19 103.89 3pdz n GLY 4 Ca -0.05 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.90 3.96 -0.03 1.61 1.11 -1.26 -4.73 116.67 116.43 3pdz s ASP 5 Ca 0.00 2.34 -0.02 0.00 0.18 0.00 0.00 52.55 55.05 3pdz s ASP 5 Cb 0.00 -2.59 -0.04 0.00 1.07 0.00 0.00 42.92 41.37 3pdz s ASP 5 CO 0.00 -2.42 0.11 -0.63 1.18 0.00 0.00 175.17 173.41 3pdz s ILE 6 N -2.09 4.95 0.11 0.77 1.09 -1.26 -1.87 121.20 122.91 3pdz s ILE 6 Ca 0.73 -0.26 -0.02 0.00 -1.10 0.00 0.00 60.65 60.01 3pdz s ILE 6 Cb -0.28 -3.25 -0.04 0.00 -1.06 0.00 0.00 42.46 37.83 3pdz s ILE 6 CO 0.48 0.40 0.05 0.72 -0.10 0.00 0.00 174.94 176.48 3pdz s PHE 7 N -1.18 0.73 0.02 3.97 -0.12 -0.45 -4.91 117.98 116.03 3pdz s PHE 7 Ca 0.22 -1.15 0.05 0.00 -0.05 0.00 0.00 56.93 56.00 3pdz s PHE 7 Cb -0.12 -0.42 -0.02 0.00 -0.63 0.00 0.00 43.02 41.83 3pdz s PHE 7 CO 0.13 -0.49 -0.15 -1.83 -0.05 0.00 0.00 175.22 172.83 3pdz s GLU 8 N -4.00 1.09 -0.34 1.99 -1.05 -1.26 0.18 118.70 115.30 3pdz s GLU 8 Ca 0.19 -0.67 -0.12 0.00 -0.15 0.00 0.00 54.97 54.22 3pdz s GLU 8 Cb 0.07 -1.09 -0.01 0.00 -0.44 0.00 0.00 34.13 32.67 3pdz s GLU 8 CO -0.02 0.28 0.22 0.54 0.95 0.00 0.00 175.26 177.24 3pdz s VAL 9 N -0.61 5.06 -0.96 1.83 0.11 0.51 -4.91 120.40 121.43 3pdz s VAL 9 Ca 0.04 -0.35 -0.02 0.00 -2.93 0.00 0.00 61.98 58.72 3pdz s VAL 9 Cb -0.07 -3.63 0.28 0.00 -1.53 0.00 0.00 36.38 31.44 3pdz s VAL 9 CO 0.00 -0.03 1.18 1.21 -3.33 0.00 0.00 175.10 174.14 3pdz n GLU 10 N 5.07 3.69 -2.49 1.54 2.13 -1.21 -0.25 120.64 129.13 3pdz n GLU 10 Ca -0.13 -4.57 -0.25 0.00 0.66 0.00 0.00 57.16 52.88 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 -2.39 3.22 -0.75 4.31 2.96 0.18 -4.85 118.68 121.36 3pdz s LEU 11 Ca 0.33 0.47 -0.17 0.00 -0.22 0.00 0.00 54.13 54.54 3pdz s LEU 11 Cb 0.04 -3.27 0.16 0.00 0.50 0.00 0.00 46.19 43.61 3pdz s LEU 11 CO 0.03 -1.13 0.81 0.00 -1.32 0.00 0.00 176.35 174.73 3pdz s ALA 12 N -2.94 3.67 0.58 5.97 0.00 -1.26 0.18 121.76 127.96 3pdz s ALA 12 Ca 0.55 -2.79 0.27 0.00 0.00 0.00 0.00 51.96 49.99 3pdz s ALA 12 Cb -0.10 -3.62 1.65 0.00 0.00 0.00 0.00 23.12 21.04 3pdz s ALA 12 CO 0.43 -2.44 2.16 -0.22 0.00 0.00 0.00 175.76 175.69 3pdz h LYS 13 N 8.56 0.00 0.10 0.00 3.11 -1.64 0.28 116.57 126.98 3pdz h LYS 13 Ca -0.04 0.00 -0.29 0.00 -2.81 0.00 0.00 60.65 57.50 3pdz h LYS 13 Cb 1.06 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 32.28 3pdz h LYS 13 CO 0.97 0.00 -1.48 -0.91 -2.81 0.00 0.00 179.45 175.22 3pdz h ASN 14 N 0.00 0.33 -0.23 4.20 2.35 -0.24 -3.35 115.58 118.64 3pdz h ASN 14 Ca 0.05 -0.45 -0.13 0.00 -0.55 0.00 0.00 56.30 55.21 3pdz h ASN 14 Cb 0.25 -0.11 -0.00 0.00 0.05 0.00 0.00 38.32 38.51 3pdz h ASN 14 CO -0.00 1.38 -0.36 -0.78 -1.65 0.00 0.00 177.43 176.01 3pdz h ASP 15 N 0.06 0.72 -4.91 5.81 3.58 -1.53 -3.48 116.42 116.68 3pdz h ASP 15 Ca -0.22 -0.52 0.11 0.00 0.42 0.00 0.00 57.03 56.82 3pdz h ASP 15 Cb 1.99 -0.21 -0.12 0.00 1.72 0.00 0.00 39.33 42.71 3pdz h ASP 15 CO 0.16 1.10 0.43 0.21 -2.88 0.00 0.00 179.24 178.26 3pdz s ASN 16 N -6.60 -0.34 0.19 2.28 2.47 -0.02 -5.10 114.94 107.83 3pdz s ASN 16 Ca -0.12 -0.14 0.00 0.00 0.42 0.00 0.00 52.86 53.01 3pdz s ASN 16 Cb 0.08 0.47 0.00 0.00 -1.45 0.00 0.00 41.25 40.35 3pdz s ASN 16 CO 0.83 -0.79 0.00 -1.20 -3.72 0.00 0.00 177.10 172.22 3pdz n SER 17 N -0.34 0.00 -1.74 -4.21 7.64 -1.26 -3.87 113.62 109.85 3pdz n SER 17 Ca -0.09 -0.28 0.00 0.00 1.01 0.00 0.00 58.87 59.51 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 -2.42 -3.43 4.77 -1.26 -2.89 117.00 111.78 3pdz n LEU 18 Ca 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 56.01 55.96 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 -0.41 0.55 0.61 -1.33 0.00 0.00 177.39 176.81 3pdz n GLY 19 N 5.00 1.30 3.51 -0.72 0.00 -1.26 -3.59 105.19 109.42 3pdz n GLY 19 Ca 0.00 -0.13 -0.33 0.00 0.00 0.00 0.00 46.02 45.56 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 0.10 3.31 -0.59 -0.61 2.07 -1.26 -1.56 121.20 122.66 3pdz s ILE 20 Ca 0.08 -0.62 -0.19 0.00 -1.41 0.00 0.00 60.65 58.50 3pdz s ILE 20 Cb 0.34 -2.33 0.10 0.00 0.13 0.00 0.00 42.46 40.70 3pdz s ILE 20 CO -0.10 0.59 0.71 -0.55 -1.91 0.00 0.00 174.94 173.68 3pdz s SER 21 N -0.64 6.18 0.22 4.50 0.15 -1.16 -4.91 113.70 118.05 3pdz s SER 21 Ca 0.09 -1.38 -0.05 0.00 0.70 0.00 0.00 55.95 55.31 3pdz s SER 21 Cb -0.11 -2.30 -0.05 0.00 -1.71 0.00 0.00 66.02 61.84 3pdz s SER 21 CO 0.01 -1.11 0.47 0.68 1.20 0.00 0.00 173.24 174.50 3pdz s VAL 22 N 2.73 5.08 0.17 4.45 -7.23 -1.26 -1.38 120.40 122.96 3pdz s VAL 22 Ca 0.12 0.03 -0.01 0.00 -1.81 0.00 0.00 61.98 60.31 3pdz s VAL 22 Cb -0.24 -3.69 0.01 0.00 0.56 0.00 0.00 36.38 33.02 3pdz s VAL 22 CO 0.07 -0.16 0.24 1.07 -0.31 0.00 0.00 175.10 176.01 3pdz n THR 23 N -0.49 0.00 0.00 5.32 5.66 -1.18 -4.75 114.28 118.85 3pdz n THR 23 Ca -0.02 -0.84 0.00 0.00 -3.05 0.00 0.00 64.05 60.14 3pdz n THR 23 Cb 0.53 0.53 0.00 0.00 -1.55 0.00 0.00 70.33 69.84 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 -0.28 2.23 5.00 1.09 0.00 -1.26 -3.18 105.19 108.80 3pdz n GLY 24 Ca 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.79 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 0.20 1.75 -0.02 0.00 -1.23 -2.36 105.19 103.53 3pdz n GLY 25 Ca 0.00 -0.00 -0.23 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 0.51 -1.17 1.61 0.24 -1.26 -3.92 118.33 114.34 3pdz n VAL 26 Ca 0.00 -0.26 -0.28 0.00 -2.04 0.00 0.00 64.34 61.75 3pdz n VAL 26 Cb 0.00 0.00 -0.08 0.00 -1.47 0.00 0.00 33.84 32.29 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 1.19 7.32 0.11 -1.34 3.02 -1.25 -3.56 115.26 120.74 3pdz n ASN 27 Ca 0.07 -2.52 0.00 0.00 -0.03 0.00 0.00 54.58 52.09 3pdz n ASN 27 Cb 0.19 -1.49 0.00 0.00 -0.61 0.00 0.00 39.78 37.88 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 3.19 0.00 -0.03 3.41 -1.04 -1.26 -4.91 114.28 113.64 3pdz n THR 28 Ca 0.64 0.00 -0.12 0.00 -2.04 0.00 0.00 64.05 62.53 3pdz n THR 28 Cb 0.48 -0.10 -0.07 0.00 -1.82 0.00 0.00 70.33 68.81 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 0.19 -3.06 8.00 0.87 -1.93 -3.45 113.55 114.17 3pdz h SER 29 Ca 0.00 -0.33 -0.05 0.00 -1.23 0.00 0.00 61.79 60.18 3pdz h SER 29 Cb 0.00 -0.05 0.01 0.00 -0.44 0.00 0.00 62.40 61.92 3pdz h SER 29 CO 0.00 0.47 0.03 1.33 -0.53 0.00 0.00 176.83 178.13 3pdz n VAL 30 N -4.79 0.00 -3.31 2.23 0.24 -1.23 -5.05 118.33 106.40 3pdz n VAL 30 Ca -0.06 -0.16 -0.38 0.00 -2.04 0.00 0.00 64.34 61.69 3pdz n VAL 30 Cb 0.21 -1.54 -0.07 0.00 -1.47 0.00 0.00 33.84 30.98 3pdz n VAL 30 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 3pdz s ARG 31 N -2.92 4.26 0.86 7.34 0.52 -1.26 -4.80 118.95 122.94 3pdz s ARG 31 Ca 0.08 0.38 0.00 0.00 -0.52 0.00 0.00 55.73 55.67 3pdz s ARG 31 Cb -0.00 -3.50 0.00 0.00 0.52 0.00 0.00 34.95 31.97 3pdz s ARG 31 CO 0.06 0.02 0.00 0.72 0.02 0.00 0.00 175.30 176.12 3pdz n HIS 32 N 4.20 0.00 -1.73 -0.53 8.25 -1.26 -2.10 115.22 122.04 3pdz n HIS 32 Ca -0.07 0.00 -0.03 0.00 -0.26 0.00 0.00 57.72 57.37 3pdz n HIS 32 Cb 0.51 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.59 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 0.00 0.31 3.83 -1.41 0.00 -1.26 -3.87 105.19 102.79 3pdz n GLY 33 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.38 2.40 0.34 -0.02 0.00 -0.89 -2.70 107.32 106.06 3pdz s GLY 34 Ca 0.00 0.18 -0.10 0.00 0.00 0.00 0.00 44.72 44.80 3pdz s GLY 34 CO 0.00 0.43 0.68 -1.50 0.00 0.00 0.00 173.10 172.72 3pdz s ILE 35 N -1.98 4.85 -0.20 0.90 2.07 -1.24 -3.58 121.20 122.03 3pdz s ILE 35 Ca 0.55 0.50 -0.05 0.00 -1.41 0.00 0.00 60.65 60.25 3pdz s ILE 35 Cb -0.11 -3.70 0.07 0.00 0.13 0.00 0.00 42.46 38.85 3pdz s ILE 35 CO 0.17 -0.36 0.10 -0.31 -1.91 0.00 0.00 174.94 172.62 3pdz s TYR 36 N -2.17 0.26 0.66 3.50 1.51 -1.19 -2.52 117.35 117.40 3pdz s TYR 36 Ca 0.49 -0.45 -0.17 0.00 -1.01 0.00 0.00 57.07 55.93 3pdz s TYR 36 Cb -0.10 -0.75 -0.02 0.00 -0.11 0.00 0.00 41.96 40.97 3pdz s TYR 36 CO 0.28 -0.58 0.98 1.33 -1.11 0.00 0.00 175.55 176.45 3pdz n VAL 37 N 5.26 3.48 0.00 0.71 0.24 -1.19 -3.08 118.33 123.76 3pdz n VAL 37 Ca -0.07 -0.45 -0.20 0.00 -2.04 0.00 0.00 64.34 61.58 3pdz n VAL 37 Cb 0.47 -1.15 -0.14 0.00 -1.47 0.00 0.00 33.84 31.56 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 0.15 0.21 -1.92 7.34 1.63 -1.52 2.00 116.57 124.46 3pdz h LYS 38 Ca -0.48 -0.36 0.27 0.00 -0.85 0.00 0.00 60.65 59.23 3pdz h LYS 38 Cb 1.35 0.13 -0.09 0.00 -0.60 0.00 0.00 32.23 33.02 3pdz h LYS 38 CO 0.49 1.17 0.71 0.00 -3.45 0.00 0.00 179.45 178.37 3pdz s ALA 39 N -2.42 -2.02 -0.43 5.00 0.00 -1.18 -4.36 121.76 116.36 3pdz s ALA 39 Ca -0.19 0.31 -0.17 0.00 0.00 0.00 0.00 51.96 51.91 3pdz s ALA 39 Cb 0.03 0.56 0.02 0.00 0.00 0.00 0.00 23.12 23.73 3pdz s ALA 39 CO 0.76 -1.07 0.44 0.14 0.00 0.00 0.00 175.76 176.03 3pdz s VAL 40 N -2.57 5.09 -0.32 0.00 -7.23 -1.26 -2.99 120.40 111.11 3pdz s VAL 40 Ca 0.17 -0.39 -0.29 0.00 -1.81 0.00 0.00 61.98 59.66 3pdz s VAL 40 Cb 0.01 -4.05 0.01 0.00 0.56 0.00 0.00 36.38 32.92 3pdz s VAL 40 CO -0.01 -0.44 1.18 -0.63 -0.31 0.00 0.00 175.10 174.89 3pdz s ILE 41 N 2.12 4.33 -0.16 -0.62 1.09 -0.60 -4.90 121.20 122.46 3pdz s ILE 41 Ca 0.12 1.50 -0.03 0.00 -1.10 0.00 0.00 60.65 61.14 3pdz s ILE 41 Cb -0.17 -4.32 -0.03 0.00 -1.06 0.00 0.00 42.46 36.87 3pdz s ILE 41 CO 0.13 -0.53 1.22 -2.65 -0.10 0.00 0.00 174.94 173.02 3pdz n PRO 42 N 7.14 0.37 0.00 2.79 -0.02 -1.26 -3.09 135.00 140.93 3pdz n PRO 42 Ca 0.13 -0.70 0.00 0.00 -2.02 0.00 0.00 63.50 60.91 3pdz n PRO 42 Cb 0.47 -2.11 0.00 0.00 -0.02 0.00 0.00 33.50 31.84 3pdz n PRO 42 CO 0.00 0.00 0.00 0.94 1.98 0.00 0.00 175.50 178.42 3pdz n GLN 43 N 5.03 0.00 -2.37 -0.52 7.27 -1.26 -5.05 117.38 120.47 3pdz n GLN 43 Ca 0.10 0.00 -0.25 0.00 0.07 0.00 0.00 57.00 56.93 3pdz n GLN 43 Cb 0.05 -0.05 0.05 0.00 2.41 0.00 0.00 30.24 32.70 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 -3.64 1.71 0.26 1.69 0.00 -1.18 -4.95 107.32 101.22 3pdz s GLY 44 Ca 0.00 -1.00 0.15 0.00 0.00 0.00 0.00 44.72 43.87 3pdz s GLY 44 CO 0.00 -0.65 1.44 0.00 0.00 0.00 0.00 173.10 173.89 3pdz n ALA 45 N -2.69 0.93 0.11 3.20 0.00 -1.14 -2.45 120.51 118.47 3pdz n ALA 45 Ca 0.07 0.14 -0.10 0.00 0.00 0.00 0.00 53.44 53.56 3pdz n ALA 45 Cb 0.60 -1.12 -0.06 0.00 0.00 0.00 0.00 19.45 18.86 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 1.79 -0.36 -0.75 0.00 0.00 -1.79 -2.60 119.26 115.56 3pdz h ALA 46 Ca 0.00 -0.18 0.05 0.00 0.00 0.00 0.00 54.91 54.78 3pdz h ALA 46 Cb 0.14 0.14 -0.05 0.00 0.00 0.00 0.00 17.79 18.02 3pdz h ALA 46 CO 0.00 -0.40 0.45 1.05 0.00 0.00 0.00 179.25 180.35 3pdz h GLU 47 N -0.95 0.82 0.00 0.00 -0.00 -1.66 1.00 114.58 113.78 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 0.49 -0.19 0.00 0.00 -0.00 0.00 0.00 28.75 29.05 3pdz h GLU 47 CO 0.06 0.54 0.00 0.43 -0.00 0.00 0.00 179.01 180.04 3pdz n SER 48 N -4.69 0.00 -0.33 3.06 7.64 -1.15 -2.55 113.62 115.61 3pdz n SER 48 Ca 0.09 0.96 -0.00 0.00 1.01 0.00 0.00 58.87 60.94 3pdz n SER 48 Cb 0.14 -0.46 0.13 0.00 -1.01 0.00 0.00 64.21 63.01 3pdz n SER 48 CO 0.00 0.00 0.00 0.44 -3.01 0.00 0.00 175.04 172.47 3pdz h ASP 49 N 0.00 0.94 -1.02 6.43 5.19 -1.44 -3.47 116.42 123.06 3pdz h ASP 49 Ca 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 3pdz h ASP 49 Cb 0.00 -0.20 0.00 0.00 0.18 0.00 0.00 39.33 39.31 3pdz h ASP 49 CO 0.00 0.63 0.00 0.61 -3.12 0.00 0.00 179.24 177.36 3pdz n GLY 50 N -1.34 0.93 0.07 2.75 0.00 0.34 -5.00 105.19 102.94 3pdz n GLY 50 Ca 0.12 -0.64 -0.13 0.00 0.00 0.00 0.00 46.02 45.36 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 -7.30 1.61 2.47 -1.85 -3.46 114.38 105.85 3pdz h ARG 51 Ca 0.00 0.00 -0.51 0.00 -1.26 0.00 0.00 59.98 58.21 3pdz h ARG 51 Cb 0.96 0.00 0.06 0.00 -1.65 0.00 0.00 29.97 29.34 3pdz h ARG 51 CO 0.00 0.94 0.37 -1.50 0.56 0.00 0.00 179.97 180.34 3pdz s ILE 52 N -2.23 4.71 0.07 2.04 1.10 -1.26 -4.85 121.20 120.78 3pdz s ILE 52 Ca -0.18 0.77 -0.07 0.00 -0.51 0.00 0.00 60.65 60.66 3pdz s ILE 52 Cb -0.03 -3.86 -0.01 0.00 0.15 0.00 0.00 42.46 38.71 3pdz s ILE 52 CO 0.66 -1.09 0.14 -1.00 -2.11 0.00 0.00 174.94 171.53 3pdz s HIS 53 N -3.12 0.22 0.08 3.50 3.76 -1.26 -4.92 115.29 113.54 3pdz s HIS 53 Ca 0.54 -0.64 -0.36 0.00 -0.15 0.00 0.00 55.06 54.45 3pdz s HIS 53 Cb -0.11 -0.13 -0.18 0.00 1.11 0.00 0.00 32.58 33.27 3pdz s HIS 53 CO 0.53 -0.48 0.99 1.63 -0.85 0.00 0.00 174.74 176.55 3pdz n LYS 54 N 0.12 0.31 -3.14 1.40 5.02 -1.26 -0.83 118.16 119.78 3pdz n LYS 54 Ca -0.16 0.11 -0.20 0.00 -2.02 0.00 0.00 58.31 56.04 3pdz n LYS 54 Cb 0.61 -1.52 -0.00 0.00 -0.02 0.00 0.00 35.03 34.11 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 1.79 -0.49 3.73 0.72 0.00 0.68 -4.80 105.19 106.82 3pdz n GLY 55 Ca 0.19 0.07 -0.42 0.00 0.00 0.00 0.00 46.02 45.86 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 -2.56 6.67 -0.91 1.61 -1.08 -0.01 -4.23 116.67 116.18 3pdz s ASP 56 Ca 0.30 2.58 -0.21 0.00 -0.52 0.00 0.00 52.55 54.71 3pdz s ASP 56 Cb -0.16 -2.61 0.09 0.00 -1.46 0.00 0.00 42.92 38.78 3pdz s ASP 56 CO 0.37 -0.72 1.21 -0.60 0.52 0.00 0.00 175.17 175.95 3pdz s ARG 57 N 0.34 3.50 -0.37 4.34 3.00 -0.89 -3.17 118.95 125.70 3pdz s ARG 57 Ca 0.63 -1.33 -0.27 0.00 -1.00 0.00 0.00 55.73 53.77 3pdz s ARG 57 Cb -0.41 -4.91 0.02 0.00 0.00 0.00 0.00 34.95 29.65 3pdz s ARG 57 CO 0.37 -1.94 0.96 0.14 0.00 0.00 0.00 175.30 174.83 3pdz s VAL 58 N 3.80 4.55 -0.24 7.11 -7.23 -1.05 0.11 120.40 127.45 3pdz s VAL 58 Ca 0.35 1.29 0.14 0.00 -1.81 0.00 0.00 61.98 61.95 3pdz s VAL 58 Cb -0.05 -4.36 -0.19 0.00 0.56 0.00 0.00 36.38 32.33 3pdz s VAL 58 CO -0.05 -0.56 0.41 0.18 -0.31 0.00 0.00 175.10 174.77 3pdz n LEU 59 N 6.85 0.23 -3.79 1.32 7.99 -1.06 -3.72 117.00 124.82 3pdz n LEU 59 Ca 0.08 -0.18 -0.13 0.00 -0.01 0.00 0.00 56.01 55.78 3pdz n LEU 59 Cb 0.48 0.00 -0.10 0.00 -0.11 0.00 0.00 43.42 43.69 3pdz n LEU 59 CO 0.59 0.06 -0.05 0.00 -1.51 0.00 0.00 177.39 176.48 3pdz s ALA 60 N -2.73 -0.64 -0.27 -1.18 0.00 -0.37 0.17 121.76 116.75 3pdz s ALA 60 Ca -0.01 0.35 -0.04 0.00 0.00 0.00 0.00 51.96 52.26 3pdz s ALA 60 Cb 0.09 -0.08 0.09 0.00 0.00 0.00 0.00 23.12 23.23 3pdz s ALA 60 CO 0.58 -0.21 0.11 0.08 0.00 0.00 0.00 175.76 176.32 3pdz s VAL 61 N -0.89 0.07 -1.02 0.00 1.01 -0.87 -1.38 120.40 117.32 3pdz s VAL 61 Ca -0.10 -0.72 0.00 0.00 0.00 0.00 0.00 61.98 61.16 3pdz s VAL 61 Cb -0.05 -0.99 0.00 0.00 0.00 0.00 0.00 36.38 35.34 3pdz s VAL 61 CO 0.02 -0.62 0.00 0.59 0.00 0.00 0.00 175.10 175.09 3pdz n ASN 62 N 5.20 -5.03 0.00 3.32 5.03 0.32 -1.62 115.26 122.48 3pdz n ASN 62 Ca -0.06 0.24 0.00 0.00 0.87 0.00 0.00 54.58 55.63 3pdz n ASN 62 Cb 0.43 -3.37 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 -0.65 0.90 3.48 7.41 0.00 -1.26 -5.07 105.19 110.01 3pdz n GLY 63 Ca -0.10 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.49 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 0.09 1.61 0.11 -0.64 -5.02 120.40 119.45 3pdz s VAL 64 Ca 0.00 -0.22 -0.32 0.00 -2.93 0.00 0.00 61.98 58.51 3pdz s VAL 64 Cb 0.00 -4.20 -0.11 0.00 -1.53 0.00 0.00 36.38 30.53 3pdz s VAL 64 CO 0.00 -0.64 1.81 -1.20 -3.33 0.00 0.00 175.10 171.74 3pdz n SER 65 N 6.08 3.76 0.12 3.54 7.64 -1.26 -2.04 113.62 131.46 3pdz n SER 65 Ca -0.05 1.00 0.10 0.00 1.01 0.00 0.00 58.87 60.93 3pdz n SER 65 Cb 0.47 -1.49 0.02 0.00 -1.01 0.00 0.00 64.21 62.20 3pdz n SER 65 CO 0.00 0.00 0.00 -0.07 -3.01 0.00 0.00 175.04 171.96 3pdz h LEU 66 N 8.29 0.00 -8.25 -3.43 3.38 0.14 -3.46 115.31 111.98 3pdz h LEU 66 Ca -0.47 0.00 -0.57 0.00 0.09 0.00 0.00 57.88 56.94 3pdz h LEU 66 Cb 1.24 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.94 3pdz h LEU 66 CO 0.94 0.11 1.60 -0.62 0.09 0.00 0.00 178.44 180.55 3pdz n GLU 67 N -2.81 0.46 0.00 1.13 1.02 -1.26 -3.19 120.64 116.00 3pdz n GLU 67 Ca -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 57.16 57.20 3pdz n GLU 67 Cb 0.60 -2.13 0.00 0.00 -0.02 0.00 0.00 31.44 29.88 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3pdz n GLY 68 N 6.55 0.69 3.61 0.62 0.00 -1.25 -5.00 105.19 110.40 3pdz n GLY 68 Ca 0.53 -0.79 -0.03 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.11 -2.03 0.45 4.61 0.00 -1.10 -5.01 121.76 117.57 3pdz s ALA 69 Ca 0.00 1.02 0.00 0.00 0.00 0.00 0.00 51.96 52.98 3pdz s ALA 69 Cb 0.00 0.22 0.04 0.00 0.00 0.00 0.00 23.12 23.38 3pdz s ALA 69 CO 0.00 -0.82 0.29 0.25 0.00 0.00 0.00 175.76 175.48 3pdz n THR 70 N -0.30 0.00 0.41 0.00 -2.24 -1.26 -4.12 114.28 106.77 3pdz n THR 70 Ca -0.05 -0.48 -0.16 0.00 -2.27 0.00 0.00 64.05 61.09 3pdz n THR 70 Cb 0.61 -1.19 -0.08 0.00 -2.10 0.00 0.00 70.33 67.57 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 -0.97 -0.88 4.78 2.76 -1.64 -1.50 115.15 117.30 3pdz h HIS 71 Ca -0.10 -0.02 0.18 0.00 -2.20 0.00 0.00 60.37 58.23 3pdz h HIS 71 Cb 0.36 0.32 -0.07 0.00 1.55 0.00 0.00 27.41 29.58 3pdz h HIS 71 CO 0.00 -0.60 0.58 -0.22 -1.30 0.00 0.00 177.93 176.38 3pdz h LYS 72 N -1.15 0.49 -0.18 5.26 3.64 -1.94 0.53 116.57 123.21 3pdz h LYS 72 Ca -0.11 -0.03 0.01 0.00 -1.27 0.00 0.00 60.65 59.25 3pdz h LYS 72 Cb 0.80 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.50 3pdz h LYS 72 CO 0.18 0.32 0.11 1.96 -2.27 0.00 0.00 179.45 179.75 3pdz h GLN 73 N 0.50 0.22 -0.12 1.90 4.20 -1.88 -0.96 115.11 118.97 3pdz h GLN 73 Ca 0.45 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 59.13 3pdz h GLN 73 Cb 0.99 -0.05 -0.00 0.00 0.30 0.00 0.00 27.48 28.71 3pdz h GLN 73 CO -0.19 0.15 -0.01 0.00 -0.67 0.00 0.00 178.83 178.11 3pdz h ALA 74 N 1.08 0.17 -1.00 3.87 0.00 0.18 -2.50 119.26 121.06 3pdz h ALA 74 Ca 0.07 -0.21 0.38 0.00 0.00 0.00 0.00 54.91 55.16 3pdz h ALA 74 Cb -0.01 -0.04 -0.17 0.00 0.00 0.00 0.00 17.79 17.57 3pdz h ALA 74 CO -0.03 -0.12 0.53 -0.24 0.00 0.00 0.00 179.25 179.40 3pdz h VAL 75 N -0.06 0.10 -0.16 0.00 3.04 0.27 1.66 116.25 121.10 3pdz h VAL 75 Ca 0.03 -0.04 -0.03 0.00 -1.01 0.00 0.00 66.70 65.65 3pdz h VAL 75 Cb 0.40 -0.02 -0.01 0.00 -2.01 0.00 0.00 31.29 29.66 3pdz h VAL 75 CO 0.01 0.02 -0.03 -0.33 -1.01 0.00 0.00 177.57 176.23 3pdz h GLU 76 N 0.11 0.31 0.25 4.17 4.39 -0.77 -1.55 114.58 121.49 3pdz h GLU 76 Ca 0.80 -0.12 -0.01 0.00 0.34 0.00 0.00 59.36 60.37 3pdz h GLU 76 Cb 2.01 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 30.65 3pdz h GLU 76 CO -0.72 0.58 -0.12 1.79 -1.16 0.00 0.00 179.01 179.38 3pdz h THR 77 N 0.02 0.81 -0.50 1.13 1.35 0.26 1.13 112.91 117.10 3pdz h THR 77 Ca 0.04 -0.40 0.09 0.00 -0.55 0.00 0.00 66.41 65.59 3pdz h THR 77 Cb 0.46 1.03 -0.07 0.00 -1.73 0.00 0.00 68.15 67.84 3pdz h THR 77 CO 0.01 0.09 0.10 -0.07 -0.25 0.00 0.00 175.52 175.40 3pdz h LEU 78 N -0.54 0.00 0.46 3.87 3.38 -0.09 -2.87 115.31 119.52 3pdz h LEU 78 Ca -0.03 0.09 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 3pdz h LEU 78 Cb 0.40 0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.28 3pdz h LEU 78 CO 0.06 0.03 -0.22 -0.09 0.09 0.00 0.00 178.44 178.30 3pdz h ARG 79 N 0.24 -0.59 -4.01 1.13 1.12 -1.20 -3.34 114.38 107.73 3pdz h ARG 79 Ca 0.25 0.04 -0.33 0.00 -1.11 0.00 0.00 59.98 58.83 3pdz h ARG 79 Cb 0.34 0.13 0.03 0.00 -0.01 0.00 0.00 29.97 30.47 3pdz h ARG 79 CO -0.33 -0.30 1.86 0.09 -3.11 0.00 0.00 179.97 178.18 3pdz n ASN 80 N -5.21 2.37 0.00 -3.80 3.02 0.39 -4.42 115.26 107.62 3pdz n ASN 80 Ca -0.09 -2.30 0.00 0.00 -0.03 0.00 0.00 54.58 52.16 3pdz n ASN 80 Cb 0.29 -0.82 0.00 0.00 -0.61 0.00 0.00 39.78 38.64 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 5.15 0.00 0.00 3.41 -2.24 -1.24 -4.81 114.28 114.54 3pdz n THR 81 Ca 0.31 0.40 0.00 0.00 -2.27 0.00 0.00 64.05 62.49 3pdz n THR 81 Cb 0.17 -1.34 0.00 0.00 -2.10 0.00 0.00 70.33 67.06 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 1.82 1.40 0.00 3.38 0.00 -1.26 -4.89 105.19 105.63 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 -4.21 1.61 10.64 -1.26 -4.04 117.38 120.11 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 -0.74 -0.06 0.00 -0.86 0.00 0.00 30.24 28.58 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 -0.54 3.92 -1.12 -0.39 1.01 -1.26 0.36 120.40 122.37 3pdz s VAL 84 Ca 0.00 -1.67 -0.10 0.00 0.00 0.00 0.00 61.98 60.21 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 1.16 -0.69 0.00 0.00 0.00 175.10 175.21 3pdz s VAL 85 N -2.22 5.78 -0.92 2.92 1.01 0.47 -4.50 120.40 122.93 3pdz s VAL 85 Ca 0.32 -3.20 -0.09 0.00 0.00 0.00 0.00 61.98 59.01 3pdz s VAL 85 Cb -0.07 -4.66 0.24 0.00 0.00 0.00 0.00 36.38 31.88 3pdz s VAL 85 CO 0.22 -1.27 0.86 -2.28 0.00 0.00 0.00 175.10 172.63 3pdz s HIS 86 N -0.57 3.93 -0.27 5.22 5.04 -1.24 0.52 115.29 127.92 3pdz s HIS 86 Ca 0.33 -2.48 -0.10 0.00 -1.54 0.00 0.00 55.06 51.27 3pdz s HIS 86 Cb -0.08 -3.68 -0.04 0.00 0.04 0.00 0.00 32.58 28.82 3pdz s HIS 86 CO -0.06 -0.92 0.14 -0.51 -2.34 0.00 0.00 174.74 171.05 3pdz s LEU 87 N -0.61 3.80 -0.58 8.88 1.43 0.66 -0.52 118.68 131.74 3pdz s LEU 87 Ca 0.24 -0.10 -0.19 0.00 -1.03 0.00 0.00 54.13 53.05 3pdz s LEU 87 Cb -0.11 -2.04 0.10 0.00 0.03 0.00 0.00 46.19 44.17 3pdz s LEU 87 CO -0.08 -0.05 0.70 -0.76 0.23 0.00 0.00 176.35 176.39 3pdz s LEU 88 N 1.70 5.32 0.00 1.79 1.02 -0.48 0.19 118.68 128.22 3pdz s LEU 88 Ca 0.07 -1.36 0.00 0.00 0.02 0.00 0.00 54.13 52.85 3pdz s LEU 88 Cb -0.16 -2.32 0.00 0.00 0.02 0.00 0.00 46.19 43.73 3pdz s LEU 88 CO 0.08 -1.10 0.00 0.18 0.02 0.00 0.00 176.35 175.53 3pdz n LEU 89 N 6.35 0.00 -3.86 1.79 4.77 0.47 -1.24 117.00 125.29 3pdz n LEU 89 Ca -0.09 0.00 -0.12 0.00 -0.03 0.00 0.00 56.01 55.77 3pdz n LEU 89 Cb 0.43 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.38 3pdz n LEU 89 CO 0.58 -0.13 -0.31 -0.70 -1.33 0.00 0.00 177.39 175.51 3pdz s GLU 90 N 0.86 0.06 -0.67 3.23 2.12 0.30 -1.34 118.70 123.25 3pdz s GLU 90 Ca 0.00 0.06 -0.26 0.00 0.36 0.00 0.00 54.97 55.13 3pdz s GLU 90 Cb 0.00 0.03 -0.13 0.00 0.26 0.00 0.00 34.13 34.29 3pdz s GLU 90 CO 0.00 -0.01 2.44 1.17 -0.54 0.00 0.00 175.26 178.32 3pdz n LYS 91 N 3.03 0.70 -0.75 4.30 3.00 -0.78 -2.10 118.16 125.56 3pdz n LYS 91 Ca -0.12 -0.23 -0.18 0.00 -0.00 0.00 0.00 58.31 57.77 3pdz n LYS 91 Cb 0.60 -3.10 -0.05 0.00 0.00 0.00 0.00 35.03 32.47 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 6.26 2.89 3.72 3.14 0.00 -1.26 -4.47 105.19 115.46 3pdz n GLY 92 Ca 0.46 -0.88 -0.40 0.00 0.00 0.00 0.00 46.02 45.20 3pdz n GLY 92 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3pdz s GLN 93 N 2.63 4.43 0.56 1.61 -1.52 -1.26 -4.79 119.66 121.32 3pdz s GLN 93 Ca 0.44 0.87 -0.05 0.00 -1.95 0.00 0.00 55.36 54.67 3pdz s GLN 93 Cb 0.15 -3.45 0.00 0.00 -0.22 0.00 0.00 33.01 29.49 3pdz s GLN 93 CO -0.02 0.06 0.86 -1.12 -0.25 0.00 0.00 175.29 174.81 3pdz s SER 94 N 0.80 5.68 0.59 5.90 0.01 -1.26 -4.85 113.70 120.57 3pdz s SER 94 Ca 0.37 0.67 0.29 0.00 1.31 0.00 0.00 55.95 58.59 3pdz s SER 94 Cb -0.18 -1.72 1.39 0.00 0.21 0.00 0.00 66.02 65.71 3pdz s SER 94 CO 0.18 -0.97 1.78 -0.65 0.41 0.00 0.00 173.24 173.99 3pdz h PRO 95 N -0.06 0.00 -0.02 12.44 0.11 -1.98 -3.42 132.00 139.08 3pdz h PRO 95 Ca -0.46 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3pdz h PRO 95 Cb 1.25 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.36 3pdz h PRO 95 CO 0.60 0.00 0.00 0.25 -0.21 0.00 0.00 178.00 178.64