#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 0.22 0.00 -0.52 -2.85 -1.26 -4.96 119.74 110.37 3pdz s LYS 2 Ca 0.00 0.10 0.00 0.00 -1.00 0.00 0.00 55.97 55.07 3pdz s LYS 2 Cb 0.00 -1.09 0.00 0.00 -2.06 0.00 0.00 37.83 34.68 3pdz s LYS 2 CO 0.00 -0.75 0.74 -0.35 0.10 0.00 0.00 175.35 175.10 3pdz n PRO 3 N 5.31 0.00 0.00 1.78 -0.04 -1.26 -4.91 135.00 135.88 3pdz n PRO 3 Ca -0.05 0.31 0.00 0.00 -0.04 0.00 0.00 63.50 63.72 3pdz n PRO 3 Cb 0.49 -1.27 0.00 0.00 -0.04 0.00 0.00 33.50 32.68 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 -0.57 2.91 3.71 0.55 0.00 -1.26 -5.02 105.19 105.51 3pdz n GLY 4 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 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 0.44 3.85 0.38 1.61 1.01 -1.26 -4.52 116.67 118.17 3pdz s ASP 5 Ca 0.00 2.30 -0.24 0.00 0.71 0.00 0.00 52.55 55.32 3pdz s ASP 5 Cb 0.00 -2.58 -0.10 0.00 1.01 0.00 0.00 42.92 41.25 3pdz s ASP 5 CO 0.00 -2.49 0.98 -0.63 0.21 0.00 0.00 175.17 173.23 3pdz s ILE 6 N -2.18 4.11 0.11 0.77 1.09 -1.26 -3.27 121.20 120.57 3pdz s ILE 6 Ca 0.72 1.58 -0.01 0.00 -1.10 0.00 0.00 60.65 61.84 3pdz s ILE 6 Cb -0.27 -3.79 -0.04 0.00 -1.06 0.00 0.00 42.46 37.29 3pdz s ILE 6 CO 0.49 -0.03 0.04 0.72 -0.10 0.00 0.00 174.94 176.06 3pdz s PHE 7 N -1.79 0.76 0.02 3.97 -0.12 -0.47 -4.91 117.98 115.42 3pdz s PHE 7 Ca 0.56 -1.18 0.04 0.00 -0.05 0.00 0.00 56.93 56.31 3pdz s PHE 7 Cb -0.17 -0.45 -0.02 0.00 -0.63 0.00 0.00 43.02 41.76 3pdz s PHE 7 CO 0.22 -0.49 -0.13 -1.83 -0.05 0.00 0.00 175.22 172.94 3pdz s GLU 8 N -4.01 0.98 -0.33 1.99 -1.05 -1.26 0.18 118.70 115.19 3pdz s GLU 8 Ca 0.19 -0.62 -0.12 0.00 -0.15 0.00 0.00 54.97 54.27 3pdz s GLU 8 Cb 0.08 -0.96 -0.01 0.00 -0.44 0.00 0.00 34.13 32.79 3pdz s GLU 8 CO -0.02 0.25 0.21 0.54 0.95 0.00 0.00 175.26 177.19 3pdz s VAL 9 N -0.61 5.03 -0.96 1.83 0.11 0.50 -4.92 120.40 121.38 3pdz s VAL 9 Ca 0.03 -0.30 -0.02 0.00 -2.93 0.00 0.00 61.98 58.76 3pdz s VAL 9 Cb -0.07 -3.58 0.28 0.00 -1.53 0.00 0.00 36.38 31.48 3pdz s VAL 9 CO 0.00 0.01 1.19 1.21 -3.33 0.00 0.00 175.10 174.19 3pdz n GLU 10 N 5.06 3.71 -2.51 1.54 2.13 -1.22 -0.55 120.64 128.79 3pdz n GLU 10 Ca -0.13 -4.56 -0.25 0.00 0.66 0.00 0.00 57.16 52.87 3pdz n GLU 10 Cb 0.49 -2.45 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 -2.38 3.28 -0.79 4.31 2.96 0.11 -4.86 118.68 121.32 3pdz s LEU 11 Ca 0.33 0.55 -0.16 0.00 -0.22 0.00 0.00 54.13 54.62 3pdz s LEU 11 Cb 0.04 -3.37 0.17 0.00 0.50 0.00 0.00 46.19 43.52 3pdz s LEU 11 CO 0.03 -1.05 0.83 0.00 -1.32 0.00 0.00 176.35 174.84 3pdz s ALA 12 N -2.91 3.73 0.57 5.97 0.00 -1.26 0.16 121.76 128.02 3pdz s ALA 12 Ca 0.54 -2.90 0.27 0.00 0.00 0.00 0.00 51.96 49.86 3pdz s ALA 12 Cb -0.10 -3.65 1.59 0.00 0.00 0.00 0.00 23.12 20.96 3pdz s ALA 12 CO 0.43 -2.47 2.09 -0.22 0.00 0.00 0.00 175.76 175.60 3pdz h LYS 13 N 8.42 0.00 0.02 0.00 3.11 -1.59 0.55 116.57 127.08 3pdz h LYS 13 Ca 0.01 0.00 -0.12 0.00 -2.81 0.00 0.00 60.65 57.73 3pdz h LYS 13 Cb 1.05 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 32.27 3pdz h LYS 13 CO 0.94 0.00 -0.64 -0.91 -2.81 0.00 0.00 179.45 176.02 3pdz h ASN 14 N 0.00 0.08 -0.90 4.20 2.35 -0.12 -3.35 115.58 117.85 3pdz h ASN 14 Ca 0.10 -0.82 0.04 0.00 -0.55 0.00 0.00 56.30 55.07 3pdz h ASN 14 Cb 0.51 -0.03 -0.05 0.00 0.05 0.00 0.00 38.32 38.80 3pdz h ASN 14 CO -0.00 1.27 0.59 -0.78 -1.65 0.00 0.00 177.43 176.85 3pdz h ASP 15 N -0.87 0.95 -4.88 5.81 3.58 -1.71 -3.45 116.42 115.86 3pdz h ASP 15 Ca -0.16 -0.01 0.10 0.00 0.42 0.00 0.00 57.03 57.38 3pdz h ASP 15 Cb 1.24 -0.21 -0.13 0.00 1.72 0.00 0.00 39.33 41.95 3pdz h ASP 15 CO -0.05 0.64 0.43 0.20 -2.88 0.00 0.00 179.24 177.59 3pdz s ASN 16 N -6.11 -0.35 0.10 2.28 -0.87 0.14 -5.09 114.94 105.03 3pdz s ASN 16 Ca -0.12 -0.12 0.00 0.00 -1.57 0.00 0.00 52.86 51.05 3pdz s ASN 16 Cb 0.19 0.46 0.00 0.00 -0.02 0.00 0.00 41.25 41.88 3pdz s ASN 16 CO 0.80 -0.78 0.00 -1.20 -2.57 0.00 0.00 177.10 173.35 3pdz n SER 17 N -0.33 0.00 -2.63 -1.22 7.64 -1.26 -3.63 113.62 112.20 3pdz n SER 17 Ca -0.09 -0.14 -0.05 0.00 1.01 0.00 0.00 58.87 59.60 3pdz n SER 17 Cb 0.62 0.00 0.02 0.00 -1.01 0.00 0.00 64.21 63.84 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 -1.52 -3.43 7.99 -1.26 -3.18 117.00 115.60 3pdz n LEU 18 Ca 0.00 -0.52 -0.04 0.00 -0.01 0.00 0.00 56.01 55.43 3pdz n LEU 18 Cb 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 43.42 43.18 3pdz n LEU 18 CO 0.00 -0.60 0.41 0.61 -1.51 0.00 0.00 177.39 176.30 3pdz n GLY 19 N 3.23 0.83 3.52 -0.72 0.00 -1.26 -3.48 105.19 107.30 3pdz n GLY 19 Ca 0.04 -0.05 -0.33 0.00 0.00 0.00 0.00 46.02 45.67 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 0.04 3.31 -0.56 -0.61 2.07 -1.26 -0.84 121.20 123.35 3pdz s ILE 20 Ca 0.03 -0.63 -0.18 0.00 -1.41 0.00 0.00 60.65 58.46 3pdz s ILE 20 Cb 0.14 -2.32 0.10 0.00 0.13 0.00 0.00 42.46 40.52 3pdz s ILE 20 CO -0.04 0.59 0.63 -0.55 -1.91 0.00 0.00 174.94 173.66 3pdz s SER 21 N -0.76 6.19 0.25 4.50 0.15 -1.06 -4.89 113.70 118.08 3pdz s SER 21 Ca 0.12 -1.46 -0.04 0.00 0.70 0.00 0.00 55.95 55.27 3pdz s SER 21 Cb -0.11 -2.27 -0.05 0.00 -1.71 0.00 0.00 66.02 61.88 3pdz s SER 21 CO 0.01 -1.00 0.49 0.68 1.20 0.00 0.00 173.24 174.63 3pdz s VAL 22 N 2.34 5.08 0.13 4.45 -7.23 -1.26 -1.55 120.40 122.36 3pdz s VAL 22 Ca 0.09 -0.02 -0.01 0.00 -1.81 0.00 0.00 61.98 60.23 3pdz s VAL 22 Cb -0.25 -3.71 0.00 0.00 0.56 0.00 0.00 36.38 32.98 3pdz s VAL 22 CO 0.06 -0.23 0.19 1.07 -0.31 0.00 0.00 175.10 175.88 3pdz n THR 23 N -0.71 0.00 0.00 5.32 5.66 -1.21 -4.73 114.28 118.62 3pdz n THR 23 Ca -0.02 -0.62 0.00 0.00 -3.05 0.00 0.00 64.05 60.36 3pdz n THR 23 Cb 0.54 0.39 0.00 0.00 -1.55 0.00 0.00 70.33 69.71 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 -0.21 2.03 5.00 1.09 0.00 -1.26 -3.19 105.19 108.65 3pdz n GLY 24 Ca -0.00 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 0.11 1.03 -0.02 0.00 -1.24 -2.36 105.19 102.71 3pdz n GLY 25 Ca 0.00 -0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.87 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 0.58 -1.08 1.61 0.24 -1.26 -3.98 118.33 114.44 3pdz n VAL 26 Ca 0.00 -0.14 -0.32 0.00 -2.04 0.00 0.00 64.34 61.84 3pdz n VAL 26 Cb 0.00 0.00 -0.02 0.00 -1.47 0.00 0.00 33.84 32.35 3pdz n VAL 26 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28 3pdz n ASN 27 N 0.60 6.44 0.07 -1.34 3.02 -1.25 -3.74 115.26 119.06 3pdz n ASN 27 Ca 0.05 -2.48 0.00 0.00 -0.03 0.00 0.00 54.58 52.12 3pdz n ASN 27 Cb 0.07 -1.34 0.00 0.00 -0.61 0.00 0.00 39.78 37.90 3pdz n ASN 27 CO 0.00 0.00 0.00 0.35 -2.62 0.00 0.00 177.26 174.99 3pdz n THR 28 N 4.09 0.00 0.03 3.41 -2.24 -1.26 -4.94 114.28 113.37 3pdz n THR 28 Ca 0.60 0.00 -0.03 0.00 -2.27 0.00 0.00 64.05 62.35 3pdz n THR 28 Cb 0.21 -0.07 0.20 0.00 -2.10 0.00 0.00 70.33 68.56 3pdz n THR 28 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 3pdz h SER 29 N 0.00 0.44 -3.48 3.42 0.02 -1.92 -3.45 113.55 108.59 3pdz h SER 29 Ca 0.00 -0.16 -0.20 0.00 -0.84 0.00 0.00 61.79 60.59 3pdz h SER 29 Cb 0.00 -0.12 0.06 0.00 0.14 0.00 0.00 62.40 62.48 3pdz h SER 29 CO 0.00 0.73 0.12 1.33 -1.14 0.00 0.00 176.83 177.87 3pdz n VAL 30 N -4.10 0.00 0.38 2.27 0.24 -1.25 -5.01 118.33 110.86 3pdz n VAL 30 Ca -0.01 -0.56 -0.17 0.00 -2.04 0.00 0.00 64.34 61.56 3pdz n VAL 30 Cb 0.43 -1.50 -0.09 0.00 -1.47 0.00 0.00 33.84 31.21 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 -1.03 0.00 7.34 3.08 -1.86 -3.45 114.38 118.46 3pdz h ARG 31 Ca -0.17 0.07 0.00 0.00 0.07 0.00 0.00 59.98 59.95 3pdz h ARG 31 Cb 0.53 0.23 0.00 0.00 0.08 0.00 0.00 29.97 30.82 3pdz h ARG 31 CO 0.15 -0.68 0.00 -2.39 -1.07 0.00 0.00 179.97 175.97 3pdz n HIS 32 N -5.19 -0.24 -1.67 3.04 1.44 -1.26 -4.89 115.22 106.45 3pdz n HIS 32 Ca -0.13 0.00 -0.02 0.00 -2.01 0.00 0.00 57.72 55.56 3pdz n HIS 32 Cb 0.44 0.30 -0.02 0.00 0.12 0.00 0.00 29.99 30.83 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 1.01 0.26 3.88 -1.39 0.00 -1.26 -3.92 105.19 103.76 3pdz n GLY 33 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.31 2.17 0.21 -0.02 0.00 -1.26 -2.21 107.32 105.90 3pdz s GLY 34 Ca 0.00 -0.33 -0.04 0.00 0.00 0.00 0.00 44.72 44.35 3pdz s GLY 34 CO 0.00 -0.20 0.44 -1.50 0.00 0.00 0.00 173.10 171.84 3pdz s ILE 35 N -1.91 5.12 -0.22 0.90 2.07 -1.24 -3.62 121.20 122.30 3pdz s ILE 35 Ca 0.47 -0.07 -0.03 0.00 -1.41 0.00 0.00 60.65 59.61 3pdz s ILE 35 Cb -0.11 -3.69 0.07 0.00 0.13 0.00 0.00 42.46 38.86 3pdz s ILE 35 CO 0.24 -0.14 0.06 -0.31 -1.91 0.00 0.00 174.94 172.87 3pdz s TYR 36 N -1.86 0.97 0.60 3.50 1.51 -1.19 -2.41 117.35 118.47 3pdz s TYR 36 Ca 0.41 -0.94 -0.19 0.00 -1.01 0.00 0.00 57.07 55.35 3pdz s TYR 36 Cb -0.11 -1.09 -0.05 0.00 -0.11 0.00 0.00 41.96 40.60 3pdz s TYR 36 CO 0.27 -0.67 0.97 1.33 -1.11 0.00 0.00 175.55 176.35 3pdz n VAL 37 N 5.06 3.68 -0.03 0.71 0.24 -1.19 -3.30 118.33 123.50 3pdz n VAL 37 Ca -0.07 -0.50 -0.17 0.00 -2.04 0.00 0.00 64.34 61.56 3pdz n VAL 37 Cb 0.46 -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 0.52 0.10 -1.82 7.34 1.63 -1.57 2.02 116.57 124.80 3pdz h LYS 38 Ca -0.48 -0.17 0.27 0.00 -0.85 0.00 0.00 60.65 59.41 3pdz h LYS 38 Cb 1.36 0.06 -0.10 0.00 -0.60 0.00 0.00 32.23 32.96 3pdz h LYS 38 CO 0.51 1.08 0.71 0.00 -3.45 0.00 0.00 179.45 178.30 3pdz s ALA 39 N -2.31 -2.02 -0.39 5.00 0.00 -1.14 -4.34 121.76 116.55 3pdz s ALA 39 Ca -0.18 0.43 -0.16 0.00 0.00 0.00 0.00 51.96 52.04 3pdz s ALA 39 Cb -0.01 0.49 0.01 0.00 0.00 0.00 0.00 23.12 23.62 3pdz s ALA 39 CO 0.73 -1.06 0.40 0.14 0.00 0.00 0.00 175.76 175.97 3pdz s VAL 40 N -2.69 5.13 -0.48 0.00 -7.23 -1.26 -2.56 120.40 111.31 3pdz s VAL 40 Ca 0.14 -0.25 -0.29 0.00 -1.81 0.00 0.00 61.98 59.78 3pdz s VAL 40 Cb 0.02 -3.96 0.02 0.00 0.56 0.00 0.00 36.38 33.03 3pdz s VAL 40 CO -0.01 -0.30 1.23 -0.63 -0.31 0.00 0.00 175.10 175.08 3pdz s ILE 41 N 2.05 4.08 -0.24 -0.62 1.09 -0.02 -4.77 121.20 122.77 3pdz s ILE 41 Ca 0.11 1.07 -0.16 0.00 -1.10 0.00 0.00 60.65 60.57 3pdz s ILE 41 Cb -0.17 -4.52 -0.18 0.00 -1.06 0.00 0.00 42.46 36.53 3pdz s ILE 41 CO 0.13 -1.01 1.52 -0.81 -0.10 0.00 0.00 174.94 174.66 3pdz n PRO 42 N 8.05 0.50 0.06 2.79 -0.04 -1.26 -2.94 135.00 142.17 3pdz n PRO 42 Ca 0.13 -1.03 0.00 0.00 -0.04 0.00 0.00 63.50 62.55 3pdz n PRO 42 Cb 0.49 -2.40 0.00 0.00 -0.04 0.00 0.00 33.50 31.55 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 6.40 0.00 -2.86 0.54 7.27 -1.26 -4.92 117.38 122.55 3pdz n GLN 43 Ca 0.32 0.00 -0.28 0.00 0.07 0.00 0.00 57.00 57.11 3pdz n GLN 43 Cb 0.25 0.00 -0.02 0.00 2.41 0.00 0.00 30.24 32.88 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 -3.88 1.70 0.44 1.69 0.00 -1.15 -4.85 107.32 101.27 3pdz s GLY 44 Ca 0.00 -0.43 0.03 0.00 0.00 0.00 0.00 44.72 44.32 3pdz s GLY 44 CO 0.00 -0.27 0.93 0.00 0.00 0.00 0.00 173.10 173.76 3pdz h ALA 45 N 0.84 1.61 -0.41 3.20 0.00 -1.58 -2.26 119.26 120.67 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 1.20 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.99 3pdz h ALA 45 CO 0.63 -0.61 0.00 0.00 0.00 0.00 0.00 179.25 179.27 3pdz n ALA 46 N -1.38 -0.18 -0.36 0.00 0.00 -1.26 -1.36 120.51 115.97 3pdz n ALA 46 Ca -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 53.44 53.44 3pdz n ALA 46 Cb 0.77 0.00 0.13 0.00 0.00 0.00 0.00 19.45 20.35 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 1.17 0.34 0.00 4.57 -1.54 1.30 114.58 120.42 3pdz h GLU 47 Ca 0.00 -0.07 -0.01 0.00 -1.18 0.00 0.00 59.36 58.10 3pdz h GLU 47 Cb 0.00 -0.26 -0.01 0.00 -0.16 0.00 0.00 28.75 28.31 3pdz h GLU 47 CO 0.00 0.78 -0.31 1.03 -1.18 0.00 0.00 179.01 179.33 3pdz h SER 48 N 1.21 -0.84 -0.75 1.04 0.87 -1.57 -2.78 113.55 110.73 3pdz h SER 48 Ca 0.38 0.06 -0.04 0.00 -1.23 0.00 0.00 61.79 60.97 3pdz h SER 48 Cb 0.01 0.27 -0.03 0.00 -0.44 0.00 0.00 62.40 62.21 3pdz h SER 48 CO -0.13 -0.42 0.33 -0.78 -0.53 0.00 0.00 176.83 175.31 3pdz h ASP 49 N -0.64 1.02 -0.63 6.23 1.82 -1.05 -3.47 116.42 119.69 3pdz h ASP 49 Ca -0.04 -0.14 0.00 0.00 -0.39 0.00 0.00 57.03 56.46 3pdz h ASP 49 Cb 0.55 -0.26 0.00 0.00 0.68 0.00 0.00 39.33 40.29 3pdz h ASP 49 CO -0.02 0.88 0.00 0.61 -1.61 0.00 0.00 179.24 179.10 3pdz n GLY 50 N -0.98 0.81 0.07 -0.78 0.00 0.45 -5.00 105.19 99.76 3pdz n GLY 50 Ca 0.07 -0.69 -0.12 0.00 0.00 0.00 0.00 46.02 45.28 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 -7.23 1.61 2.47 -1.82 -3.47 114.38 105.95 3pdz h ARG 51 Ca 0.00 0.00 -0.49 0.00 -1.26 0.00 0.00 59.98 58.23 3pdz h ARG 51 Cb 0.92 0.00 0.04 0.00 -1.65 0.00 0.00 29.97 29.28 3pdz h ARG 51 CO 0.00 0.66 0.35 -1.50 0.56 0.00 0.00 179.97 180.04 3pdz s ILE 52 N -2.11 4.68 0.06 2.04 1.10 -1.26 -4.84 121.20 120.86 3pdz s ILE 52 Ca -0.17 0.90 -0.01 0.00 -0.51 0.00 0.00 60.65 60.87 3pdz s ILE 52 Cb 0.00 -3.81 -0.04 0.00 0.15 0.00 0.00 42.46 38.76 3pdz s ILE 52 CO 0.46 -0.93 -0.03 -1.00 -2.11 0.00 0.00 174.94 171.33 3pdz s HIS 53 N -2.90 0.57 0.15 3.50 3.76 -1.26 -4.85 115.29 114.25 3pdz s HIS 53 Ca 0.55 -1.07 -0.33 0.00 -0.15 0.00 0.00 55.06 54.06 3pdz s HIS 53 Cb -0.11 -0.40 -0.17 0.00 1.11 0.00 0.00 32.58 33.01 3pdz s HIS 53 CO 0.44 -0.38 1.01 1.63 -0.85 0.00 0.00 174.74 176.59 3pdz n LYS 54 N 0.09 0.73 -2.90 1.40 5.02 -1.26 -1.23 118.16 120.00 3pdz n LYS 54 Ca -0.13 0.26 -0.17 0.00 -2.02 0.00 0.00 58.31 56.25 3pdz n LYS 54 Cb 0.61 -1.65 -0.00 0.00 -0.02 0.00 0.00 35.03 33.97 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 1.86 -0.49 3.72 0.72 0.00 0.69 -4.54 105.19 107.15 3pdz n GLY 55 Ca 0.16 0.04 -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 -2.37 6.66 -1.08 1.61 1.01 -0.36 -3.81 116.67 118.32 3pdz s ASP 56 Ca 0.20 2.55 -0.19 0.00 0.71 0.00 0.00 52.55 55.81 3pdz s ASP 56 Cb -0.10 -2.60 0.10 0.00 1.01 0.00 0.00 42.92 41.33 3pdz s ASP 56 CO 0.24 -0.76 1.41 -0.60 0.21 0.00 0.00 175.17 175.67 3pdz s ARG 57 N 0.94 3.76 -0.39 8.23 3.00 -0.94 -3.18 118.95 130.37 3pdz s ARG 57 Ca 0.67 -1.73 -0.29 0.00 -1.00 0.00 0.00 55.73 53.38 3pdz s ARG 57 Cb -0.42 -5.22 0.02 0.00 0.00 0.00 0.00 34.95 29.34 3pdz s ARG 57 CO 0.32 -2.02 1.14 0.14 0.00 0.00 0.00 175.30 174.88 3pdz s VAL 58 N 3.59 4.32 -0.45 7.11 -7.23 -1.01 0.10 120.40 126.84 3pdz s VAL 58 Ca 0.43 1.45 0.14 0.00 -1.81 0.00 0.00 61.98 62.19 3pdz s VAL 58 Cb -0.01 -4.46 -0.17 0.00 0.56 0.00 0.00 36.38 32.30 3pdz s VAL 58 CO -0.05 -0.71 0.49 0.18 -0.31 0.00 0.00 175.10 174.71 3pdz n LEU 59 N 7.42 0.44 -3.74 1.32 4.77 -1.17 -3.71 117.00 122.34 3pdz n LEU 59 Ca 0.12 -0.35 -0.14 0.00 -0.03 0.00 0.00 56.01 55.62 3pdz n LEU 59 Cb 0.48 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.48 3pdz n LEU 59 CO 0.65 0.11 0.06 0.00 -1.33 0.00 0.00 177.39 176.88 3pdz s ALA 60 N -2.49 -0.90 -0.26 -1.18 0.00 -0.83 0.16 121.76 116.26 3pdz s ALA 60 Ca 0.02 0.60 -0.04 0.00 0.00 0.00 0.00 51.96 52.54 3pdz s ALA 60 Cb 0.10 -0.11 0.09 0.00 0.00 0.00 0.00 23.12 23.19 3pdz s ALA 60 CO 0.56 -0.25 0.11 0.08 0.00 0.00 0.00 175.76 176.27 3pdz s VAL 61 N -0.91 0.07 -1.06 0.00 1.01 -0.85 -1.97 120.40 116.68 3pdz s VAL 61 Ca -0.10 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.19 3pdz s VAL 61 Cb -0.04 -0.97 0.00 0.00 0.00 0.00 0.00 36.38 35.37 3pdz s VAL 61 CO 0.04 -0.59 0.00 0.59 0.00 0.00 0.00 175.10 175.14 3pdz n ASN 62 N 5.20 -5.04 0.00 3.32 5.03 0.23 -1.58 115.26 122.42 3pdz n ASN 62 Ca -0.06 0.25 0.00 0.00 0.87 0.00 0.00 54.58 55.64 3pdz n ASN 62 Cb 0.44 -3.42 0.00 0.00 -1.02 0.00 0.00 39.78 35.78 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 0.89 3.47 7.41 0.00 -1.26 -5.07 105.19 109.98 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 4.89 0.22 1.61 0.11 -0.62 -5.03 120.40 119.59 3pdz s VAL 64 Ca 0.00 -0.29 -0.32 0.00 -2.93 0.00 0.00 61.98 58.44 3pdz s VAL 64 Cb 0.00 -4.23 -0.13 0.00 -1.53 0.00 0.00 36.38 30.48 3pdz s VAL 64 CO 0.00 -0.69 1.50 -1.20 -3.33 0.00 0.00 175.10 171.38 3pdz n SER 65 N 6.12 3.06 0.07 3.54 7.64 -1.26 -2.01 113.62 130.78 3pdz n SER 65 Ca -0.05 1.12 0.08 0.00 1.01 0.00 0.00 58.87 61.03 3pdz n SER 65 Cb 0.46 -1.46 -0.05 0.00 -1.01 0.00 0.00 64.21 62.16 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 2.63 0.72 -4.51 -3.43 -0.00 0.41 -4.88 117.00 107.95 3pdz n LEU 66 Ca 0.13 0.29 -0.35 0.00 -0.00 0.00 0.00 56.01 56.08 3pdz n LEU 66 Cb 0.31 -0.01 -0.15 0.00 -0.00 0.00 0.00 43.42 43.58 3pdz n LEU 66 CO 0.63 -0.07 2.12 -1.84 -0.00 0.00 0.00 177.39 178.24 3pdz n GLU 67 N -2.68 0.18 0.00 1.96 0.28 -1.26 -2.75 120.64 116.37 3pdz n GLU 67 Ca -0.04 -0.04 0.00 0.00 -0.16 0.00 0.00 57.16 56.92 3pdz n GLU 67 Cb 0.64 -1.79 0.00 0.00 1.43 0.00 0.00 31.44 31.72 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3pdz n GLY 68 N 6.24 0.69 3.64 -1.84 0.00 -1.23 -4.97 105.19 107.73 3pdz n GLY 68 Ca 0.61 -0.78 -0.04 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.24 1.03 4.61 0.00 -0.94 -5.00 121.76 118.10 3pdz s ALA 69 Ca 0.00 1.93 -0.03 0.00 0.00 0.00 0.00 51.96 53.86 3pdz s ALA 69 Cb 0.00 -1.70 0.04 0.00 0.00 0.00 0.00 23.12 21.47 3pdz s ALA 69 CO 0.00 -0.24 0.17 0.25 0.00 0.00 0.00 175.76 175.94 3pdz n THR 70 N 2.59 0.00 0.32 0.00 -2.24 -1.26 -4.16 114.28 109.52 3pdz n THR 70 Ca -0.14 -0.09 -0.14 0.00 -2.27 0.00 0.00 64.05 61.40 3pdz n THR 70 Cb 0.57 -1.30 -0.07 0.00 -2.10 0.00 0.00 70.33 67.43 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 -1.52 -0.92 -0.88 4.78 2.76 -1.65 -0.53 115.15 117.20 3pdz h HIS 71 Ca -0.06 -0.01 0.17 0.00 -2.20 0.00 0.00 60.37 58.26 3pdz h HIS 71 Cb 0.18 0.32 -0.07 0.00 1.55 0.00 0.00 27.41 29.40 3pdz h HIS 71 CO 0.00 -0.52 0.57 -0.22 -1.30 0.00 0.00 177.93 176.46 3pdz h LYS 72 N -0.87 0.54 0.04 5.26 3.64 -1.94 0.55 116.57 123.79 3pdz h LYS 72 Ca -0.08 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.27 3pdz h LYS 72 Cb 0.69 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 32.38 3pdz h LYS 72 CO 0.09 0.36 -0.04 1.96 -2.27 0.00 0.00 179.45 179.54 3pdz h GLN 73 N 0.56 -0.10 -0.15 1.90 4.20 -1.78 -1.29 115.11 118.45 3pdz h GLN 73 Ca 0.45 0.01 -0.03 0.00 0.06 0.00 0.00 58.65 59.14 3pdz h GLN 73 Cb 0.90 0.02 -0.00 0.00 0.30 0.00 0.00 27.48 28.70 3pdz h GLN 73 CO -0.19 -0.06 -0.02 0.00 -0.67 0.00 0.00 178.83 177.88 3pdz h ALA 74 N 0.86 0.20 -1.00 3.87 0.00 0.44 -2.74 119.26 120.89 3pdz h ALA 74 Ca 0.01 -0.22 0.38 0.00 0.00 0.00 0.00 54.91 55.07 3pdz h ALA 74 Cb 0.10 -0.05 -0.18 0.00 0.00 0.00 0.00 17.79 17.66 3pdz h ALA 74 CO -0.02 -0.06 0.45 -0.24 0.00 0.00 0.00 179.25 179.38 3pdz h VAL 75 N -0.01 0.05 -0.22 0.00 3.04 0.29 1.43 116.25 120.83 3pdz h VAL 75 Ca 0.04 -0.02 -0.05 0.00 -1.01 0.00 0.00 66.70 65.67 3pdz h VAL 75 Cb 0.43 -0.00 -0.01 0.00 -2.01 0.00 0.00 31.29 29.70 3pdz h VAL 75 CO 0.01 0.01 -0.04 -0.33 -1.01 0.00 0.00 177.57 176.21 3pdz h GLU 76 N 0.05 0.41 0.26 4.17 5.08 -0.95 -1.58 114.58 122.02 3pdz h GLU 76 Ca 0.79 -0.15 -0.01 0.00 -1.00 0.00 0.00 59.36 58.98 3pdz h GLU 76 Cb 1.98 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 31.20 3pdz h GLU 76 CO -0.77 0.65 -0.12 1.79 -1.00 0.00 0.00 179.01 179.55 3pdz h THR 77 N 0.15 0.80 -0.44 1.13 1.35 0.20 1.27 112.91 117.36 3pdz h THR 77 Ca 0.06 -0.44 0.08 0.00 -0.55 0.00 0.00 66.41 65.56 3pdz h THR 77 Cb 0.49 1.04 -0.07 0.00 -1.73 0.00 0.00 68.15 67.88 3pdz h THR 77 CO 0.02 0.09 0.03 -0.07 -0.25 0.00 0.00 175.52 175.34 3pdz h LEU 78 N -0.58 -0.12 0.44 3.87 3.38 -0.47 -2.86 115.31 118.97 3pdz h LEU 78 Ca -0.04 0.09 -0.02 0.00 0.09 0.00 0.00 57.88 58.01 3pdz h LEU 78 Cb 0.42 0.16 0.00 0.00 0.09 0.00 0.00 40.66 41.33 3pdz h LEU 78 CO 0.06 -0.02 -0.21 -0.09 0.09 0.00 0.00 178.44 178.26 3pdz h ARG 79 N 0.15 -0.56 -3.98 1.13 2.43 -1.24 -3.34 114.38 108.97 3pdz h ARG 79 Ca 0.22 0.04 -0.32 0.00 -0.81 0.00 0.00 59.98 59.11 3pdz h ARG 79 Cb 0.30 0.13 0.03 0.00 -0.42 0.00 0.00 29.97 30.01 3pdz h ARG 79 CO -0.33 -0.27 1.87 0.09 -1.51 0.00 0.00 179.97 179.82 3pdz n ASN 80 N -5.19 2.42 0.00 -3.80 3.02 0.43 -4.40 115.26 107.74 3pdz n ASN 80 Ca -0.09 -2.29 0.00 0.00 -0.03 0.00 0.00 54.58 52.17 3pdz n ASN 80 Cb 0.29 -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 5.09 0.00 0.00 3.41 -2.24 -1.24 -4.79 114.28 114.51 3pdz n THR 81 Ca 0.31 0.41 0.00 0.00 -2.27 0.00 0.00 64.05 62.50 3pdz n THR 81 Cb 0.16 -1.37 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 1.77 1.43 0.00 3.38 0.00 -1.26 -4.90 105.19 105.60 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 -4.01 117.38 120.16 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 -0.66 -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 -0.42 3.90 -1.10 -0.39 1.01 -1.26 0.47 120.40 122.60 3pdz s VAL 84 Ca 0.00 -1.67 -0.11 0.00 0.00 0.00 0.00 61.98 60.20 3pdz s VAL 84 Cb 0.00 -3.11 0.25 0.00 0.00 0.00 0.00 36.38 33.52 3pdz s VAL 84 CO 0.00 -0.36 1.15 -0.69 0.00 0.00 0.00 175.10 175.20 3pdz s VAL 85 N -2.24 5.77 -0.96 2.92 1.01 0.41 -4.50 120.40 122.80 3pdz s VAL 85 Ca 0.32 -3.16 -0.10 0.00 0.00 0.00 0.00 61.98 59.04 3pdz s VAL 85 Cb -0.07 -4.66 0.25 0.00 0.00 0.00 0.00 36.38 31.90 3pdz s VAL 85 CO 0.22 -1.26 0.92 -2.28 0.00 0.00 0.00 175.10 172.70 3pdz s HIS 86 N -0.53 4.01 -0.26 5.22 5.04 -1.25 0.08 115.29 127.60 3pdz s HIS 86 Ca 0.32 -2.43 -0.09 0.00 -1.54 0.00 0.00 55.06 51.32 3pdz s HIS 86 Cb -0.09 -3.77 -0.04 0.00 0.04 0.00 0.00 32.58 28.73 3pdz s HIS 86 CO -0.07 -0.95 0.12 -0.51 -2.34 0.00 0.00 174.74 171.00 3pdz s LEU 87 N -0.64 3.73 -0.54 8.88 1.43 0.29 -0.60 118.68 131.23 3pdz s LEU 87 Ca 0.25 -0.09 -0.17 0.00 -1.03 0.00 0.00 54.13 53.09 3pdz s LEU 87 Cb -0.10 -2.01 0.10 0.00 0.03 0.00 0.00 46.19 44.21 3pdz s LEU 87 CO -0.09 -0.02 0.57 -0.76 0.23 0.00 0.00 176.35 176.28 3pdz s LEU 88 N 1.54 5.68 0.00 1.79 2.01 -0.83 0.19 118.68 129.06 3pdz s LEU 88 Ca 0.06 -1.49 0.00 0.00 0.01 0.00 0.00 54.13 52.72 3pdz s LEU 88 Cb -0.15 -2.27 0.00 0.00 0.01 0.00 0.00 46.19 43.78 3pdz s LEU 88 CO 0.06 -0.92 0.00 0.18 1.01 0.00 0.00 176.35 176.69 3pdz n LEU 89 N 5.72 0.00 -3.78 1.79 4.77 0.48 -1.97 117.00 124.00 3pdz n LEU 89 Ca -0.11 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.73 3pdz n LEU 89 Cb 0.42 0.00 -0.15 0.00 -2.33 0.00 0.00 43.42 41.37 3pdz n LEU 89 CO 0.54 -0.07 -0.27 -0.70 -1.33 0.00 0.00 177.39 175.56 3pdz s GLU 90 N 1.58 0.05 -0.75 3.23 2.12 0.12 -1.37 118.70 123.67 3pdz s GLU 90 Ca 0.00 0.25 -0.29 0.00 0.36 0.00 0.00 54.97 55.29 3pdz s GLU 90 Cb 0.00 -0.14 -0.15 0.00 0.26 0.00 0.00 34.13 34.10 3pdz s GLU 90 CO 0.00 -0.13 2.56 1.17 -0.54 0.00 0.00 175.26 178.33 3pdz n LYS 91 N 3.89 0.50 0.00 4.30 3.00 -1.20 -2.22 118.16 126.43 3pdz n LYS 91 Ca -0.23 -0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.08 3pdz n LYS 91 Cb 0.53 -2.43 0.00 0.00 0.00 0.00 0.00 35.03 33.13 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 6.27 -1.99 3.61 3.14 0.00 -1.26 -4.73 105.19 110.23 3pdz n GLY 92 Ca 0.52 -0.41 -0.43 0.00 0.00 0.00 0.00 46.02 45.70 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 0.00 3.71 0.54 1.61 1.11 -1.25 -4.99 119.66 120.39 3pdz s GLN 93 Ca 0.00 0.97 -0.18 0.00 0.01 0.00 0.00 55.36 56.16 3pdz s GLN 93 Cb 0.00 -3.96 -0.06 0.00 -1.01 0.00 0.00 33.01 27.98 3pdz s GLN 93 CO 0.00 -1.39 1.05 -1.12 0.01 0.00 0.00 175.29 173.83 3pdz s SER 94 N 3.32 6.07 1.09 5.90 0.01 -1.26 -4.92 113.70 123.90 3pdz s SER 94 Ca 0.57 1.86 -0.17 0.00 1.31 0.00 0.00 55.95 59.53 3pdz s SER 94 Cb -0.13 -2.54 0.16 0.00 0.21 0.00 0.00 66.02 63.71 3pdz s SER 94 CO 0.29 -0.97 0.22 -2.65 0.41 0.00 0.00 173.24 170.55 3pdz n PRO 95 N -1.52 -2.24 0.00 12.44 -0.02 -1.26 -5.18 135.00 137.22 3pdz n PRO 95 Ca 0.09 -0.66 0.13 0.00 -2.02 0.00 0.00 63.50 61.04 3pdz n PRO 95 Cb 0.53 -1.58 0.23 0.00 -0.02 0.00 0.00 33.50 32.66 3pdz n PRO 95 CO 0.00 0.00 0.00 -2.37 1.98 0.00 0.00 175.50 175.11