#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 0.79 0.00 -0.52 0.00 -1.26 -5.17 119.74 113.57 3pdz s LYS 2 Ca 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 55.97 55.48 3pdz s LYS 2 Cb 0.00 0.34 0.00 0.00 0.00 0.00 0.00 37.83 38.17 3pdz s LYS 2 CO 0.00 -0.25 0.00 -0.35 0.00 0.00 0.00 175.35 174.75 3pdz n PRO 3 N 0.65 -0.28 0.00 1.78 -0.04 -1.26 -4.37 135.00 131.48 3pdz n PRO 3 Ca -0.19 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.27 3pdz n PRO 3 Cb 0.59 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.05 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 0.50 3.11 3.77 0.55 0.00 -1.26 -5.01 105.19 106.84 3pdz n GLY 4 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 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 -0.64 6.56 -0.07 1.61 1.11 -1.26 -4.85 116.67 119.11 3pdz s ASP 5 Ca 0.00 2.21 -0.03 0.00 0.18 0.00 0.00 52.55 54.91 3pdz s ASP 5 Cb 0.00 -2.60 -0.04 0.00 1.07 0.00 0.00 42.92 41.35 3pdz s ASP 5 CO 0.00 -0.64 0.06 -0.63 1.18 0.00 0.00 175.17 175.13 3pdz s ILE 6 N -1.53 4.72 0.14 0.77 1.09 -1.26 -0.08 121.20 125.05 3pdz s ILE 6 Ca 0.58 -0.18 -0.02 0.00 -1.10 0.00 0.00 60.65 59.94 3pdz s ILE 6 Cb -0.27 -3.05 -0.04 0.00 -1.06 0.00 0.00 42.46 38.05 3pdz s ILE 6 CO 0.33 0.54 0.08 0.72 -0.10 0.00 0.00 174.94 176.52 3pdz s PHE 7 N -1.00 0.84 0.03 3.97 -0.12 -0.34 -4.86 117.98 116.50 3pdz s PHE 7 Ca 0.16 -1.21 0.05 0.00 -0.05 0.00 0.00 56.93 55.88 3pdz s PHE 7 Cb -0.12 -0.45 -0.02 0.00 -0.63 0.00 0.00 43.02 41.80 3pdz s PHE 7 CO 0.06 -0.54 -0.14 -1.83 -0.05 0.00 0.00 175.22 172.72 3pdz s GLU 8 N -4.05 0.96 -0.33 1.99 -1.05 -1.26 0.20 118.70 115.15 3pdz s GLU 8 Ca 0.25 -0.69 -0.12 0.00 -0.15 0.00 0.00 54.97 54.26 3pdz s GLU 8 Cb 0.07 -0.95 -0.01 0.00 -0.44 0.00 0.00 34.13 32.80 3pdz s GLU 8 CO 0.02 0.24 0.21 0.54 0.95 0.00 0.00 175.26 177.23 3pdz s VAL 9 N -0.72 5.06 -0.96 1.83 0.11 0.59 -4.92 120.40 121.38 3pdz s VAL 9 Ca 0.02 -0.30 -0.02 0.00 -2.93 0.00 0.00 61.98 58.75 3pdz s VAL 9 Cb -0.07 -3.60 0.28 0.00 -1.53 0.00 0.00 36.38 31.46 3pdz s VAL 9 CO 0.01 0.00 1.18 1.21 -3.33 0.00 0.00 175.10 174.17 3pdz n GLU 10 N 5.07 3.68 -2.62 1.54 2.13 -1.23 -0.76 120.64 128.45 3pdz n GLU 10 Ca -0.13 -4.56 -0.26 0.00 0.66 0.00 0.00 57.16 52.87 3pdz n GLU 10 Cb 0.49 -2.45 0.01 0.00 0.27 0.00 0.00 31.44 29.77 3pdz n GLU 10 CO 0.00 0.00 0.00 -1.17 -0.41 0.00 0.00 177.13 175.55 3pdz s LEU 11 N -2.35 3.49 -0.77 4.31 2.96 0.70 -4.88 118.68 122.15 3pdz s LEU 11 Ca 0.32 0.73 -0.16 0.00 -0.22 0.00 0.00 54.13 54.80 3pdz s LEU 11 Cb 0.04 -3.62 0.16 0.00 0.50 0.00 0.00 46.19 43.27 3pdz s LEU 11 CO 0.03 -0.78 0.80 0.00 -1.32 0.00 0.00 176.35 175.08 3pdz s ALA 12 N -2.80 3.73 0.54 5.97 0.00 -1.26 0.14 121.76 128.09 3pdz s ALA 12 Ca 0.50 -2.88 0.22 0.00 0.00 0.00 0.00 51.96 49.80 3pdz s ALA 12 Cb -0.10 -3.61 1.42 0.00 0.00 0.00 0.00 23.12 20.83 3pdz s ALA 12 CO 0.44 -2.42 2.12 -0.22 0.00 0.00 0.00 175.76 175.67 3pdz h LYS 13 N 8.44 0.00 -3.56 0.00 3.11 -1.73 -3.21 116.57 119.63 3pdz h LYS 13 Ca -0.01 0.00 -0.72 0.00 -2.81 0.00 0.00 60.65 57.10 3pdz h LYS 13 Cb 1.05 0.00 -0.08 0.00 -1.00 0.00 0.00 32.23 32.20 3pdz h LYS 13 CO 0.94 0.00 2.78 0.09 -2.81 0.00 0.00 179.45 180.45 3pdz n ASN 14 N -4.31 5.33 0.00 4.20 3.02 0.27 -3.50 115.26 120.27 3pdz n ASN 14 Ca 0.01 -2.93 0.00 0.00 -0.03 0.00 0.00 54.58 51.63 3pdz n ASN 14 Cb 0.26 -1.55 0.00 0.00 -0.61 0.00 0.00 39.78 37.87 3pdz n ASN 14 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 3pdz n ASP 15 N 4.57 0.00 -3.56 6.41 8.00 -1.21 -5.08 116.55 125.68 3pdz n ASP 15 Ca 0.52 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.89 3pdz n ASP 15 Cb 0.35 0.00 -0.06 0.00 -0.02 0.00 0.00 41.12 41.39 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 0.00 -0.49 0.59 -2.24 3.84 -1.22 -5.15 114.94 110.27 3pdz s ASN 16 Ca 0.00 0.56 0.00 0.00 0.21 0.00 0.00 52.86 53.63 3pdz s ASN 16 Cb 0.00 0.44 0.00 0.00 -0.55 0.00 0.00 41.25 41.14 3pdz s ASN 16 CO 0.00 -0.43 0.00 -1.20 -2.79 0.00 0.00 177.10 172.68 3pdz n SER 17 N 0.91 0.00 -3.36 -4.21 7.64 -1.26 -4.32 113.62 109.02 3pdz n SER 17 Ca -0.14 -0.84 -0.14 0.00 1.01 0.00 0.00 58.87 58.76 3pdz n SER 17 Cb 0.57 0.00 0.08 0.00 -1.01 0.00 0.00 64.21 63.86 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 -2.66 -3.43 7.99 -1.26 -1.92 117.00 115.72 3pdz n LEU 18 Ca 0.00 -1.11 -0.05 0.00 -0.01 0.00 0.00 56.01 54.84 3pdz n LEU 18 Cb 0.00 -0.43 0.12 0.00 -0.11 0.00 0.00 43.42 43.00 3pdz n LEU 18 CO 0.00 -0.85 0.56 0.61 -1.51 0.00 0.00 177.39 176.20 3pdz n GLY 19 N 0.45 1.53 3.51 -0.72 0.00 -1.26 -4.07 105.19 104.64 3pdz n GLY 19 Ca 0.09 -0.14 -0.33 0.00 0.00 0.00 0.00 46.02 45.65 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 0.16 3.34 -0.57 -0.61 2.07 -1.26 -2.07 121.20 122.25 3pdz s ILE 20 Ca 0.16 -0.61 -0.21 0.00 -1.41 0.00 0.00 60.65 58.58 3pdz s ILE 20 Cb 0.40 -2.34 0.07 0.00 0.13 0.00 0.00 42.46 40.72 3pdz s ILE 20 CO -0.10 0.59 0.77 -0.55 -1.91 0.00 0.00 174.94 173.74 3pdz s SER 21 N -0.68 6.22 0.27 4.50 0.15 -1.16 -4.91 113.70 118.10 3pdz s SER 21 Ca 0.10 -1.00 -0.03 0.00 0.70 0.00 0.00 55.95 55.72 3pdz s SER 21 Cb -0.11 -2.34 -0.05 0.00 -1.71 0.00 0.00 66.02 61.81 3pdz s SER 21 CO 0.01 -1.14 0.51 0.68 1.20 0.00 0.00 173.24 174.50 3pdz s VAL 22 N 3.18 5.09 0.23 4.45 -7.23 -1.26 -0.80 120.40 124.06 3pdz s VAL 22 Ca 0.18 -0.12 -0.02 0.00 -1.81 0.00 0.00 61.98 60.21 3pdz s VAL 22 Cb -0.19 -3.75 0.01 0.00 0.56 0.00 0.00 36.38 33.01 3pdz s VAL 22 CO 0.11 -0.31 0.34 0.41 -0.31 0.00 0.00 175.10 175.33 3pdz n THR 23 N -0.96 0.00 0.00 5.32 -1.04 -1.14 -4.71 114.28 111.75 3pdz n THR 23 Ca -0.03 -1.15 0.00 0.00 -2.04 0.00 0.00 64.05 60.83 3pdz n THR 23 Cb 0.54 0.72 0.00 0.00 -1.82 0.00 0.00 70.33 69.78 3pdz n THR 23 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3pdz n GLY 24 N -0.38 3.36 5.00 3.41 0.00 -1.26 -3.12 105.19 112.19 3pdz n GLY 24 Ca 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 45.92 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 0.67 1.58 -0.02 0.00 -1.23 -2.57 105.19 103.62 3pdz n GLY 25 Ca 0.00 -0.01 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 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 0.77 -1.08 1.61 0.24 -1.26 -3.93 118.33 114.67 3pdz n VAL 26 Ca 0.00 -0.23 -0.32 0.00 -2.04 0.00 0.00 64.34 61.74 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 -0.46 -2.14 0.00 0.00 176.83 174.23 3pdz n ASN 27 N 0.98 6.22 0.04 -1.34 0.23 -1.25 -3.48 115.26 116.65 3pdz n ASN 27 Ca 0.08 -2.49 0.00 0.00 -0.53 0.00 0.00 54.58 51.63 3pdz n ASN 27 Cb 0.14 -1.33 0.00 0.00 -2.08 0.00 0.00 39.78 36.50 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -0.93 0.00 0.00 177.26 176.74 3pdz n THR 28 N 4.16 0.00 0.00 5.53 -1.04 -1.26 -4.95 114.28 116.72 3pdz n THR 28 Ca 0.59 0.00 -0.21 0.00 -2.04 0.00 0.00 64.05 62.39 3pdz n THR 28 Cb 0.21 -0.21 -0.14 0.00 -1.82 0.00 0.00 70.33 68.38 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 0.35 -2.24 8.00 0.87 -1.90 -3.48 113.55 115.16 3pdz h SER 29 Ca 0.00 -0.85 -0.15 0.00 -1.23 0.00 0.00 61.79 59.56 3pdz h SER 29 Cb 0.00 -0.11 0.08 0.00 -0.44 0.00 0.00 62.40 61.92 3pdz h SER 29 CO 0.00 1.56 0.05 1.33 -0.53 0.00 0.00 176.83 179.24 3pdz n VAL 30 N -4.00 0.00 0.08 2.23 0.24 -1.24 -4.95 118.33 110.69 3pdz n VAL 30 Ca -0.24 -0.19 -0.12 0.00 -2.04 0.00 0.00 64.34 61.75 3pdz n VAL 30 Cb 0.86 -1.12 -0.06 0.00 -1.47 0.00 0.00 33.84 32.06 3pdz n VAL 30 CO 0.00 0.00 0.00 0.03 -2.14 0.00 0.00 176.83 174.72 3pdz h ARG 31 N 0.00 -0.21 0.00 7.34 2.47 -1.90 -3.45 114.38 118.64 3pdz h ARG 31 Ca -0.16 0.01 0.00 0.00 -1.26 0.00 0.00 59.98 58.58 3pdz h ARG 31 Cb 0.48 0.05 0.00 0.00 -1.65 0.00 0.00 29.97 28.85 3pdz h ARG 31 CO 0.10 -0.14 0.00 -2.39 0.56 0.00 0.00 179.97 178.11 3pdz n HIS 32 N -5.23 -1.14 -1.60 3.04 1.44 -1.26 -4.97 115.22 105.50 3pdz n HIS 32 Ca -0.06 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.65 3pdz n HIS 32 Cb 0.15 0.34 0.00 0.00 0.12 0.00 0.00 29.99 30.61 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 -0.50 0.63 3.88 -1.39 0.00 -1.26 -3.91 105.19 102.64 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 0.00 2.09 0.06 -0.02 0.00 -1.25 -1.71 107.32 106.49 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 -0.19 0.28 -1.50 0.00 0.00 0.00 173.10 171.70 3pdz s ILE 35 N -2.01 5.29 -0.17 0.90 -1.16 -1.25 -3.52 121.20 119.28 3pdz s ILE 35 Ca 0.47 -0.00 -0.01 0.00 -0.51 0.00 0.00 60.65 60.60 3pdz s ILE 35 Cb -0.11 -3.60 0.05 0.00 0.61 0.00 0.00 42.46 39.41 3pdz s ILE 35 CO 0.25 0.22 -0.02 -0.31 -2.81 0.00 0.00 174.94 172.27 3pdz s TYR 36 N -1.45 1.48 0.96 3.50 1.51 -1.18 -2.31 117.35 119.86 3pdz s TYR 36 Ca 0.33 -1.00 -0.12 0.00 -1.01 0.00 0.00 57.07 55.27 3pdz s TYR 36 Cb -0.13 -1.21 0.09 0.00 -0.11 0.00 0.00 41.96 40.60 3pdz s TYR 36 CO 0.21 -0.60 0.64 1.33 -1.11 0.00 0.00 175.55 176.02 3pdz n VAL 37 N 4.93 0.00 -0.07 0.71 0.24 -1.20 -2.89 118.33 120.05 3pdz n VAL 37 Ca -0.11 -0.15 -0.22 0.00 -2.04 0.00 0.00 64.34 61.82 3pdz n VAL 37 Cb 0.47 -0.76 -0.12 0.00 -1.47 0.00 0.00 33.84 31.96 3pdz n VAL 37 CO 0.00 0.00 0.00 2.29 -2.14 0.00 0.00 176.83 176.98 3pdz n LYS 38 N -2.70 0.64 -3.77 7.34 2.85 0.02 0.14 118.16 122.67 3pdz n LYS 38 Ca 0.08 0.42 -0.00 0.00 -1.05 0.00 0.00 58.31 57.75 3pdz n LYS 38 Cb 0.54 -1.70 0.00 0.00 -0.65 0.00 0.00 35.03 33.22 3pdz n LYS 38 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 3pdz s ALA 39 N -2.45 -2.02 -0.44 0.58 0.00 -1.15 -4.34 121.76 111.95 3pdz s ALA 39 Ca -0.28 0.22 -0.17 0.00 0.00 0.00 0.00 51.96 51.73 3pdz s ALA 39 Cb 0.07 0.61 0.03 0.00 0.00 0.00 0.00 23.12 23.83 3pdz s ALA 39 CO 0.64 -1.07 0.46 0.14 0.00 0.00 0.00 175.76 175.92 3pdz s VAL 40 N -2.48 5.08 -0.30 0.00 -7.23 -1.26 -2.97 120.40 111.24 3pdz s VAL 40 Ca 0.18 -0.46 -0.29 0.00 -1.81 0.00 0.00 61.98 59.60 3pdz s VAL 40 Cb 0.01 -4.09 0.01 0.00 0.56 0.00 0.00 36.38 32.87 3pdz s VAL 40 CO 0.00 -0.50 1.16 -0.63 -0.31 0.00 0.00 175.10 174.82 3pdz s ILE 41 N 2.14 4.37 -0.15 -0.62 1.09 -0.88 -4.89 121.20 122.27 3pdz s ILE 41 Ca 0.11 1.58 -0.01 0.00 -1.10 0.00 0.00 60.65 61.24 3pdz s ILE 41 Cb -0.18 -4.30 -0.01 0.00 -1.06 0.00 0.00 42.46 36.91 3pdz s ILE 41 CO 0.12 -0.45 1.18 -2.65 -0.10 0.00 0.00 174.94 173.04 3pdz n PRO 42 N 6.98 0.33 0.00 2.79 -0.02 -1.26 -3.09 135.00 140.73 3pdz n PRO 42 Ca 0.13 -0.65 0.00 0.00 -2.02 0.00 0.00 63.50 60.96 3pdz n PRO 42 Cb 0.47 -2.07 0.00 0.00 -0.02 0.00 0.00 33.50 31.87 3pdz n PRO 42 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 3pdz n GLN 43 N 4.88 0.00 -2.37 -0.52 1.13 -1.26 -5.05 117.38 114.18 3pdz n GLN 43 Ca 0.07 0.00 -0.25 0.00 -1.94 0.00 0.00 57.00 54.89 3pdz n GLN 43 Cb 0.02 -0.10 0.05 0.00 0.11 0.00 0.00 30.24 30.33 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 -3.39 1.71 0.33 1.08 0.00 -1.18 -4.94 107.32 100.93 3pdz s GLY 44 Ca 0.00 -1.00 0.20 0.00 0.00 0.00 0.00 44.72 43.92 3pdz s GLY 44 CO 0.00 -0.66 1.59 0.00 0.00 0.00 0.00 173.10 174.03 3pdz n ALA 45 N -2.69 0.94 0.10 3.20 0.00 -0.81 -2.45 120.51 118.81 3pdz n ALA 45 Ca 0.07 0.19 -0.10 0.00 0.00 0.00 0.00 53.44 53.60 3pdz n ALA 45 Cb 0.60 -1.20 -0.06 0.00 0.00 0.00 0.00 19.45 18.79 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 1.81 -0.33 -0.75 0.00 0.00 -1.83 -2.70 119.26 115.45 3pdz h ALA 46 Ca 0.00 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.77 3pdz h ALA 46 Cb 0.14 0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.01 3pdz h ALA 46 CO 0.00 -0.38 0.45 1.05 0.00 0.00 0.00 179.25 180.37 3pdz h GLU 47 N -0.94 0.82 0.00 0.00 -0.00 -1.66 1.05 114.58 113.85 3pdz h GLU 47 Ca -0.03 -0.05 0.00 0.00 -0.00 0.00 0.00 59.36 59.28 3pdz h GLU 47 Cb 0.48 -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 0.45 -0.00 0.00 0.00 179.01 180.06 3pdz n SER 48 N -4.69 0.00 -0.37 3.06 2.88 -1.14 -2.53 113.62 110.83 3pdz n SER 48 Ca 0.10 0.94 0.01 0.00 -1.33 0.00 0.00 58.87 58.59 3pdz n SER 48 Cb 0.15 -0.44 0.15 0.00 -0.75 0.00 0.00 64.21 63.32 3pdz n SER 48 CO 0.00 0.00 0.00 0.44 -1.23 0.00 0.00 175.04 174.25 3pdz h ASP 49 N 0.00 1.08 -0.75 -3.46 3.32 -1.45 -3.46 116.42 111.70 3pdz h ASP 49 Ca 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.04 3pdz h ASP 49 Cb 0.00 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.31 3pdz h ASP 49 CO 0.00 0.73 0.00 0.61 -1.72 0.00 0.00 179.24 178.86 3pdz n GLY 50 N -1.37 0.85 0.09 2.75 0.00 0.36 -4.99 105.19 102.87 3pdz n GLY 50 Ca 0.14 -0.70 -0.16 0.00 0.00 0.00 0.00 46.02 45.30 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 0.11 -7.17 1.61 2.47 -1.85 -3.46 114.38 106.09 3pdz h ARG 51 Ca 0.00 -0.18 -0.48 0.00 -1.26 0.00 0.00 59.98 58.06 3pdz h ARG 51 Cb 0.96 0.07 0.02 0.00 -1.65 0.00 0.00 29.97 29.37 3pdz h ARG 51 CO 0.00 1.08 0.34 -1.50 0.56 0.00 0.00 179.97 180.45 3pdz s ILE 52 N -2.32 4.61 0.08 2.04 1.10 -1.26 -4.84 121.20 120.61 3pdz s ILE 52 Ca -0.17 1.04 -0.04 0.00 -0.51 0.00 0.00 60.65 60.98 3pdz s ILE 52 Cb -0.02 -3.75 -0.03 0.00 0.15 0.00 0.00 42.46 38.81 3pdz s ILE 52 CO 0.74 -0.76 0.07 -1.00 -2.11 0.00 0.00 174.94 171.88 3pdz s HIS 53 N -2.70 0.49 0.11 3.50 3.76 -1.26 -4.89 115.29 114.29 3pdz s HIS 53 Ca 0.57 -0.96 -0.35 0.00 -0.15 0.00 0.00 55.06 54.17 3pdz s HIS 53 Cb -0.10 -0.30 -0.17 0.00 1.11 0.00 0.00 32.58 33.11 3pdz s HIS 53 CO 0.36 -0.48 1.05 1.63 -0.85 0.00 0.00 174.74 176.45 3pdz n LYS 54 N 0.00 0.59 -3.54 1.40 5.02 -1.26 -1.03 118.16 119.34 3pdz n LYS 54 Ca -0.12 0.21 -0.26 0.00 -2.02 0.00 0.00 58.31 56.12 3pdz n LYS 54 Cb 0.62 -1.65 -0.00 0.00 -0.02 0.00 0.00 35.03 33.98 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 1.91 -0.48 3.69 0.72 0.00 0.38 -4.55 105.19 106.86 3pdz n GLY 55 Ca 0.18 0.11 -0.42 0.00 0.00 0.00 0.00 46.02 45.88 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 -2.86 6.63 -1.22 1.61 -1.08 -0.20 -4.21 116.67 115.34 3pdz s ASP 56 Ca 0.48 2.44 -0.17 0.00 -0.52 0.00 0.00 52.55 54.77 3pdz s ASP 56 Cb -0.25 -2.56 0.10 0.00 -1.46 0.00 0.00 42.92 38.74 3pdz s ASP 56 CO 0.59 -0.87 1.59 -0.13 0.52 0.00 0.00 175.17 176.87 3pdz s ARG 57 N 2.60 3.95 -0.23 4.34 0.52 -1.12 -3.23 118.95 125.79 3pdz s ARG 57 Ca 0.73 -2.05 -0.29 0.00 -0.52 0.00 0.00 55.73 53.60 3pdz s ARG 57 Cb -0.39 -5.36 0.01 0.00 0.52 0.00 0.00 34.95 29.73 3pdz s ARG 57 CO 0.32 -2.09 1.08 0.14 0.02 0.00 0.00 175.30 174.76 3pdz s VAL 58 N 3.50 4.60 -0.40 3.52 -7.23 -0.98 0.00 120.40 123.42 3pdz s VAL 58 Ca 0.49 1.93 0.13 0.00 -1.81 0.00 0.00 61.98 62.73 3pdz s VAL 58 Cb 0.01 -4.27 -0.17 0.00 0.56 0.00 0.00 36.38 32.52 3pdz s VAL 58 CO 0.03 -0.19 0.46 0.18 -0.31 0.00 0.00 175.10 175.27 3pdz n LEU 59 N 6.41 0.39 -3.76 1.32 7.99 -1.08 -3.82 117.00 124.45 3pdz n LEU 59 Ca 0.12 -0.32 -0.13 0.00 -0.01 0.00 0.00 56.01 55.68 3pdz n LEU 59 Cb 0.46 0.00 -0.08 0.00 -0.11 0.00 0.00 43.42 43.69 3pdz n LEU 59 CO 0.53 0.10 0.02 0.00 -1.51 0.00 0.00 177.39 176.53 3pdz s ALA 60 N -2.49 -0.75 -0.28 -1.18 0.00 -0.89 0.19 121.76 116.35 3pdz s ALA 60 Ca 0.01 0.24 -0.04 0.00 0.00 0.00 0.00 51.96 52.18 3pdz s ALA 60 Cb 0.09 0.14 0.10 0.00 0.00 0.00 0.00 23.12 23.45 3pdz s ALA 60 CO 0.55 -0.30 0.14 0.08 0.00 0.00 0.00 175.76 176.23 3pdz s VAL 61 N -1.64 -0.10 -0.89 0.00 1.01 -1.00 -2.30 120.40 115.47 3pdz s VAL 61 Ca -0.11 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.18 3pdz s VAL 61 Cb -0.04 -0.95 0.00 0.00 0.00 0.00 0.00 36.38 35.39 3pdz s VAL 61 CO 0.02 -0.67 0.00 0.59 0.00 0.00 0.00 175.10 175.04 3pdz n ASN 62 N 5.26 -5.08 0.00 3.32 5.03 -0.27 -1.73 115.26 121.79 3pdz n ASN 62 Ca -0.06 0.21 0.00 0.00 0.87 0.00 0.00 54.58 55.60 3pdz n ASN 62 Cb 0.43 -3.32 0.00 0.00 -1.02 0.00 0.00 39.78 35.87 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 -0.53 1.01 3.43 7.41 0.00 -1.26 -5.07 105.19 110.18 3pdz n GLY 63 Ca -0.08 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 4.82 0.24 1.61 0.11 -0.71 -5.02 120.40 119.45 3pdz s VAL 64 Ca 0.00 -0.57 -0.31 0.00 -2.93 0.00 0.00 61.98 58.17 3pdz s VAL 64 Cb 0.00 -4.37 -0.13 0.00 -1.53 0.00 0.00 36.38 30.35 3pdz s VAL 64 CO 0.00 -0.91 1.48 -1.54 -3.33 0.00 0.00 175.10 170.79 3pdz n SER 65 N 6.32 3.08 0.00 3.54 3.41 -1.26 -2.37 113.62 126.35 3pdz n SER 65 Ca -0.07 1.13 0.09 0.00 -0.26 0.00 0.00 58.87 59.76 3pdz n SER 65 Cb 0.45 -1.47 -0.14 0.00 -0.26 0.00 0.00 64.21 62.79 3pdz n SER 65 CO 0.00 0.00 0.00 -0.11 -0.16 0.00 0.00 175.04 174.77 3pdz n LEU 66 N 2.35 0.19 -4.51 1.04 -0.00 0.50 -4.91 117.00 111.65 3pdz n LEU 66 Ca 0.12 0.08 -0.38 0.00 -0.00 0.00 0.00 56.01 55.82 3pdz n LEU 66 Cb 0.32 0.04 -0.13 0.00 -0.00 0.00 0.00 43.42 43.66 3pdz n LEU 66 CO 0.63 0.02 2.17 1.21 -0.00 0.00 0.00 177.39 181.42 3pdz n GLU 67 N -2.41 0.22 0.00 1.96 2.13 -1.26 -2.96 120.64 118.32 3pdz n GLU 67 Ca -0.06 -0.02 0.00 0.00 0.66 0.00 0.00 57.16 57.74 3pdz n GLU 67 Cb 0.64 -1.90 0.00 0.00 0.27 0.00 0.00 31.44 30.44 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 6.35 0.70 3.65 8.31 0.00 -1.23 -4.99 105.19 117.98 3pdz n GLY 68 Ca 0.60 -0.77 -0.00 0.00 0.00 0.00 0.00 46.02 45.84 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 -1.15 -2.07 0.40 4.61 0.00 -0.69 -4.99 121.76 117.87 3pdz s ALA 69 Ca 0.00 0.62 0.00 0.00 0.00 0.00 0.00 51.96 52.58 3pdz s ALA 69 Cb 0.00 0.40 0.02 0.00 0.00 0.00 0.00 23.12 23.54 3pdz s ALA 69 CO 0.00 -1.01 0.17 0.25 0.00 0.00 0.00 175.76 175.17 3pdz n THR 70 N -0.45 0.00 0.36 0.00 -2.24 -1.26 -3.98 114.28 106.70 3pdz n THR 70 Ca -0.07 -0.28 -0.15 0.00 -2.27 0.00 0.00 64.05 61.27 3pdz n THR 70 Cb 0.62 -1.25 -0.07 0.00 -2.10 0.00 0.00 70.33 67.53 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 -0.37 -0.87 -0.82 4.78 2.76 -1.67 -2.95 115.15 116.02 3pdz h HIS 71 Ca -0.06 -0.02 0.21 0.00 -2.20 0.00 0.00 60.37 58.30 3pdz h HIS 71 Cb 0.22 0.29 -0.05 0.00 1.55 0.00 0.00 27.41 29.42 3pdz h HIS 71 CO 0.00 -0.53 0.56 -0.22 -1.30 0.00 0.00 177.93 176.44 3pdz h LYS 72 N -1.23 0.19 -0.05 5.26 3.64 -1.94 0.13 116.57 122.57 3pdz h LYS 72 Ca -0.10 -0.01 0.01 0.00 -1.27 0.00 0.00 60.65 59.28 3pdz h LYS 72 Cb 0.73 -0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.50 3pdz h LYS 72 CO 0.16 0.12 0.00 1.96 -2.27 0.00 0.00 179.45 179.42 3pdz h GLN 73 N 0.19 0.02 -0.19 1.90 4.20 -1.91 -1.24 115.11 118.07 3pdz h GLN 73 Ca 0.40 -0.00 -0.04 0.00 0.06 0.00 0.00 58.65 59.07 3pdz h GLN 73 Cb 1.29 -0.00 -0.01 0.00 0.30 0.00 0.00 27.48 29.06 3pdz h GLN 73 CO -0.08 0.01 -0.05 0.00 -0.67 0.00 0.00 178.83 178.05 3pdz h ALA 74 N 1.04 0.27 -1.00 3.87 0.00 -0.80 -2.61 119.26 120.03 3pdz h ALA 74 Ca 0.02 -0.25 0.39 0.00 0.00 0.00 0.00 54.91 55.08 3pdz h ALA 74 Cb 0.03 -0.07 -0.17 0.00 0.00 0.00 0.00 17.79 17.57 3pdz h ALA 74 CO -0.04 0.04 0.52 -0.24 0.00 0.00 0.00 179.25 179.53 3pdz h VAL 75 N 0.09 0.06 -0.14 0.00 3.04 -0.54 1.69 116.25 120.46 3pdz h VAL 75 Ca 0.05 -0.02 -0.03 0.00 -1.01 0.00 0.00 66.70 65.69 3pdz h VAL 75 Cb 0.49 -0.01 -0.00 0.00 -2.01 0.00 0.00 31.29 29.76 3pdz h VAL 75 CO 0.02 0.01 -0.03 -0.33 -1.01 0.00 0.00 177.57 176.23 3pdz h GLU 76 N 0.06 0.26 0.20 4.17 5.08 -0.87 -1.59 114.58 121.90 3pdz h GLU 76 Ca 0.82 -0.10 -0.01 0.00 -1.00 0.00 0.00 59.36 59.07 3pdz h GLU 76 Cb 2.09 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 31.33 3pdz h GLU 76 CO -0.74 0.55 -0.09 1.79 -1.00 0.00 0.00 179.01 179.51 3pdz h THR 77 N -0.04 0.88 -0.49 1.13 1.35 0.25 1.34 112.91 117.33 3pdz h THR 77 Ca 0.03 -0.42 0.08 0.00 -0.55 0.00 0.00 66.41 65.55 3pdz h THR 77 Cb 0.45 1.14 -0.07 0.00 -1.73 0.00 0.00 68.15 67.94 3pdz h THR 77 CO 0.01 0.10 0.08 -0.07 -0.25 0.00 0.00 175.52 175.39 3pdz h LEU 78 N -0.48 -0.03 0.44 3.87 3.38 -0.10 -2.98 115.31 119.42 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 0.36 0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.25 3pdz h LEU 78 CO 0.04 0.01 -0.21 -0.09 0.09 0.00 0.00 178.44 178.29 3pdz h ARG 79 N 0.21 -0.57 -3.93 1.13 2.43 -1.20 -3.33 114.38 109.11 3pdz h ARG 79 Ca 0.24 0.04 -0.30 0.00 -0.81 0.00 0.00 59.98 59.15 3pdz h ARG 79 Cb 0.33 0.13 0.03 0.00 -0.42 0.00 0.00 29.97 30.04 3pdz h ARG 79 CO -0.33 -0.38 1.87 0.09 -1.51 0.00 0.00 179.97 179.71 3pdz n ASN 80 N -4.51 2.46 0.00 -3.80 3.02 0.46 -4.45 115.26 108.43 3pdz n ASN 80 Ca -0.07 -2.27 0.00 0.00 -0.03 0.00 0.00 54.58 52.20 3pdz n ASN 80 Cb 0.23 -0.83 0.00 0.00 -0.61 0.00 0.00 39.78 38.58 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 5.01 0.00 0.00 3.41 -2.24 -1.22 -4.76 114.28 114.48 3pdz n THR 81 Ca 0.30 0.48 0.00 0.00 -2.27 0.00 0.00 64.05 62.56 3pdz n THR 81 Cb 0.15 -1.46 0.00 0.00 -2.10 0.00 0.00 70.33 66.92 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 1.83 1.35 0.00 3.38 0.00 -1.26 -4.88 105.19 105.60 3pdz n GLY 82 Ca 0.00 -0.94 0.00 0.00 0.00 0.00 0.00 46.02 45.08 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 -4.14 117.38 120.03 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 -0.73 -0.06 0.00 -0.86 0.00 0.00 30.24 28.59 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 -0.53 3.76 -1.11 -0.39 1.01 -1.26 0.94 120.40 122.82 3pdz s VAL 84 Ca 0.00 -1.70 -0.10 0.00 0.00 0.00 0.00 61.98 60.17 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 -0.34 1.15 -0.69 0.00 0.00 0.00 175.10 175.22 3pdz s VAL 85 N -2.27 5.80 -1.05 2.92 1.01 0.37 -4.53 120.40 122.65 3pdz s VAL 85 Ca 0.33 -3.21 -0.10 0.00 0.00 0.00 0.00 61.98 59.00 3pdz s VAL 85 Cb -0.07 -4.66 0.27 0.00 0.00 0.00 0.00 36.38 31.92 3pdz s VAL 85 CO 0.22 -1.26 1.03 -2.28 0.00 0.00 0.00 175.10 172.82 3pdz s HIS 86 N -0.63 4.17 -0.22 5.22 5.04 -1.25 -0.21 115.29 127.40 3pdz s HIS 86 Ca 0.32 -2.58 -0.09 0.00 -1.54 0.00 0.00 55.06 51.17 3pdz s HIS 86 Cb -0.09 -3.81 -0.04 0.00 0.04 0.00 0.00 32.58 28.68 3pdz s HIS 86 CO -0.07 -0.95 0.11 -0.51 -2.34 0.00 0.00 174.74 170.99 3pdz s LEU 87 N -1.01 3.94 -0.47 8.88 1.43 0.06 -1.11 118.68 130.40 3pdz s LEU 87 Ca 0.28 0.07 -0.13 0.00 -1.03 0.00 0.00 54.13 53.31 3pdz s LEU 87 Cb -0.10 -2.03 0.09 0.00 0.03 0.00 0.00 46.19 44.18 3pdz s LEU 87 CO -0.08 0.09 0.38 -0.76 0.23 0.00 0.00 176.35 176.21 3pdz s LEU 88 N 0.86 5.65 0.00 1.79 2.01 -0.97 0.22 118.68 128.23 3pdz s LEU 88 Ca 0.06 -1.53 0.00 0.00 0.01 0.00 0.00 54.13 52.67 3pdz s LEU 88 Cb -0.13 -2.12 0.00 0.00 0.01 0.00 0.00 46.19 43.94 3pdz s LEU 88 CO 0.03 -0.67 0.00 0.18 1.01 0.00 0.00 176.35 176.89 3pdz n LEU 89 N 5.11 0.00 -3.85 1.79 4.77 0.53 -2.09 117.00 123.26 3pdz n LEU 89 Ca -0.12 0.00 -0.15 0.00 -0.03 0.00 0.00 56.01 55.71 3pdz n LEU 89 Cb 0.42 0.00 -0.15 0.00 -2.33 0.00 0.00 43.42 41.36 3pdz n LEU 89 CO 0.46 -0.14 -0.37 -0.70 -1.33 0.00 0.00 177.39 175.31 3pdz s GLU 90 N 0.73 0.23 -0.85 3.23 2.12 0.10 -1.20 118.70 123.07 3pdz s GLU 90 Ca 0.00 0.01 -0.26 0.00 0.36 0.00 0.00 54.97 55.08 3pdz s GLU 90 Cb 0.00 -0.34 -0.19 0.00 0.26 0.00 0.00 34.13 33.86 3pdz s GLU 90 CO 0.00 -0.06 2.53 1.17 -0.54 0.00 0.00 175.26 178.37 3pdz n LYS 91 N 3.66 0.31 0.00 4.30 0.00 0.89 -2.77 118.16 124.55 3pdz n LYS 91 Ca -0.21 -0.06 0.00 0.00 0.00 0.00 0.00 58.31 58.04 3pdz n LYS 91 Cb 0.54 -2.10 0.00 0.00 0.00 0.00 0.00 35.03 33.47 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 -2.64 3.55 3.14 0.00 -1.26 -4.27 105.19 109.97 3pdz n GLY 92 Ca 0.57 -1.33 -0.40 0.00 0.00 0.00 0.00 46.02 44.86 3pdz n GLY 92 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3pdz s GLN 93 N -0.54 3.02 0.31 1.61 0.74 -1.26 -4.93 119.66 118.62 3pdz s GLN 93 Ca 0.00 0.12 -0.08 0.00 0.05 0.00 0.00 55.36 55.45 3pdz s GLN 93 Cb 0.00 -4.24 -0.06 0.00 1.10 0.00 0.00 33.01 29.81 3pdz s GLN 93 CO 0.00 -2.31 0.62 -1.54 -0.55 0.00 0.00 175.29 171.51 3pdz s SER 94 N 5.21 6.51 0.02 6.67 1.04 -1.26 -4.89 113.70 127.00 3pdz s SER 94 Ca 0.47 0.89 -0.36 0.00 0.48 0.00 0.00 55.95 57.43 3pdz s SER 94 Cb -0.10 -2.22 -0.15 0.00 0.10 0.00 0.00 66.02 63.66 3pdz s SER 94 CO 0.18 -0.23 1.58 -2.65 0.98 0.00 0.00 173.24 173.10 3pdz n PRO 95 N -0.89 1.67 0.00 4.02 -0.02 -1.26 -5.16 135.00 133.36 3pdz n PRO 95 Ca 0.00 0.61 0.14 0.00 -2.02 0.00 0.00 63.50 62.23 3pdz n PRO 95 Cb 0.54 -2.34 0.60 0.00 -0.02 0.00 0.00 33.50 32.28 3pdz n PRO 95 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73