#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 0.90 0.00 -0.52 -2.85 -1.26 -5.18 119.74 110.83 3pdz s LYS 2 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 55.97 54.97 3pdz s LYS 2 Cb 0.00 0.41 0.00 0.00 -2.06 0.00 0.00 37.83 36.18 3pdz s LYS 2 CO 0.00 -0.28 0.00 -0.35 0.10 0.00 0.00 175.35 174.82 3pdz n PRO 3 N 0.98 0.27 0.00 1.78 -0.04 -1.26 -4.41 135.00 132.32 3pdz n PRO 3 Ca -0.20 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.26 3pdz n PRO 3 Cb 0.57 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.03 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 0.97 3.18 3.76 0.55 0.00 -1.26 -5.01 105.19 107.38 3pdz n GLY 4 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 3pdz n GLY 4 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 3pdz s ASP 5 N -0.93 5.73 -0.04 1.61 -4.77 -1.26 -4.77 116.67 112.23 3pdz s ASP 5 Ca 0.00 2.77 -0.02 0.00 -3.30 0.00 0.00 52.55 52.00 3pdz s ASP 5 Cb 0.00 -2.64 -0.04 0.00 -1.09 0.00 0.00 42.92 39.15 3pdz s ASP 5 CO 0.00 -1.26 0.07 -0.63 0.70 0.00 0.00 175.17 174.05 3pdz s ILE 6 N -1.28 4.75 0.13 2.11 1.09 -1.26 -0.93 121.20 125.80 3pdz s ILE 6 Ca 0.65 -0.27 -0.01 0.00 -1.10 0.00 0.00 60.65 59.92 3pdz s ILE 6 Cb -0.40 -3.11 -0.04 0.00 -1.06 0.00 0.00 42.46 37.85 3pdz s ILE 6 CO 0.50 0.46 0.06 0.72 -0.10 0.00 0.00 174.94 176.58 3pdz s PHE 7 N -1.09 0.81 0.01 3.97 -0.12 -0.42 -4.89 117.98 116.25 3pdz s PHE 7 Ca 0.19 -1.20 0.04 0.00 -0.05 0.00 0.00 56.93 55.92 3pdz s PHE 7 Cb -0.12 -0.45 -0.01 0.00 -0.63 0.00 0.00 43.02 41.81 3pdz s PHE 7 CO 0.09 -0.52 -0.13 -1.83 -0.05 0.00 0.00 175.22 172.78 3pdz s GLU 8 N -4.03 1.00 -0.34 1.99 -1.05 -1.26 0.18 118.70 115.19 3pdz s GLU 8 Ca 0.22 -0.57 -0.12 0.00 -0.15 0.00 0.00 54.97 54.36 3pdz s GLU 8 Cb 0.07 -0.98 -0.01 0.00 -0.44 0.00 0.00 34.13 32.77 3pdz s GLU 8 CO 0.01 0.26 0.22 0.54 0.95 0.00 0.00 175.26 177.24 3pdz s VAL 9 N -0.50 5.04 -0.96 1.83 0.11 0.49 -4.92 120.40 121.48 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 -0.06 -3.61 0.28 0.00 -1.53 0.00 0.00 36.38 31.46 3pdz s VAL 9 CO 0.00 -0.02 1.20 1.21 -3.33 0.00 0.00 175.10 174.16 3pdz n GLU 10 N 5.07 3.74 -2.53 1.54 2.13 -1.22 -0.76 120.64 128.61 3pdz n GLU 10 Ca -0.13 -4.57 -0.25 0.00 0.66 0.00 0.00 57.16 52.87 3pdz n GLU 10 Cb 0.49 -2.44 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 -2.43 3.29 -0.81 4.31 2.96 0.48 -4.86 118.68 121.61 3pdz s LEU 11 Ca 0.33 0.53 -0.17 0.00 -0.22 0.00 0.00 54.13 54.60 3pdz s LEU 11 Cb 0.05 -3.36 0.17 0.00 0.50 0.00 0.00 46.19 43.55 3pdz s LEU 11 CO 0.04 -1.04 0.86 0.00 -1.32 0.00 0.00 176.35 174.89 3pdz s ALA 12 N -2.90 3.71 0.48 5.97 0.00 -1.26 0.16 121.76 127.92 3pdz s ALA 12 Ca 0.54 -2.91 0.21 0.00 0.00 0.00 0.00 51.96 49.79 3pdz s ALA 12 Cb -0.10 -3.69 1.23 0.00 0.00 0.00 0.00 23.12 20.56 3pdz s ALA 12 CO 0.43 -2.51 1.96 -0.22 0.00 0.00 0.00 175.76 175.41 3pdz h LYS 13 N 8.43 0.20 -6.43 0.00 3.11 -1.65 -3.34 116.57 116.89 3pdz h LYS 13 Ca 0.03 -0.01 -0.54 0.00 -2.81 0.00 0.00 60.65 57.32 3pdz h LYS 13 Cb 1.05 -0.05 -0.03 0.00 -1.00 0.00 0.00 32.23 32.20 3pdz h LYS 13 CO 0.94 0.13 0.15 1.21 -2.81 0.00 0.00 179.45 179.08 3pdz s ASN 14 N -6.07 7.31 0.00 4.20 2.47 0.29 -3.71 114.94 119.43 3pdz s ASN 14 Ca -0.06 1.55 0.00 0.00 0.42 0.00 0.00 52.86 54.76 3pdz s ASN 14 Cb 0.20 -2.48 0.00 0.00 -1.45 0.00 0.00 41.25 37.53 3pdz s ASN 14 CO 0.75 0.16 0.00 -0.67 -3.72 0.00 0.00 177.10 173.62 3pdz n ASP 15 N 1.97 0.00 -3.64 -4.21 2.03 -1.26 -4.92 116.55 106.52 3pdz n ASP 15 Ca -0.05 0.00 -0.09 0.00 0.52 0.00 0.00 54.79 55.17 3pdz n ASP 15 Cb 0.49 0.00 -0.07 0.00 -0.72 0.00 0.00 41.12 40.82 3pdz n ASP 15 CO 0.00 0.00 0.00 0.20 -1.92 0.00 0.00 177.20 175.48 3pdz s ASN 16 N 0.13 -0.79 0.19 1.67 -0.87 -1.24 -5.16 114.94 108.88 3pdz s ASN 16 Ca 0.00 1.35 0.00 0.00 -1.57 0.00 0.00 52.86 52.64 3pdz s ASN 16 Cb 0.00 1.35 0.00 0.00 -0.02 0.00 0.00 41.25 42.58 3pdz s ASN 16 CO 0.00 -0.22 0.00 -1.20 -2.57 0.00 0.00 177.10 173.11 3pdz n SER 17 N 3.57 0.00 -2.44 -1.22 7.64 -1.26 -4.13 113.62 115.78 3pdz n SER 17 Ca -0.17 -0.28 -0.04 0.00 1.01 0.00 0.00 58.87 59.39 3pdz n SER 17 Cb 0.57 0.00 0.02 0.00 -1.01 0.00 0.00 64.21 63.79 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 -2.61 -3.43 7.99 -1.26 -2.26 117.00 115.43 3pdz n LEU 18 Ca 0.00 -0.36 -0.02 0.00 -0.01 0.00 0.00 56.01 55.62 3pdz n LEU 18 Cb 0.00 -0.11 0.12 0.00 -0.11 0.00 0.00 43.42 43.33 3pdz n LEU 18 CO 0.00 -0.58 0.62 0.61 -1.51 0.00 0.00 177.39 176.53 3pdz n GLY 19 N 3.72 1.90 3.51 -0.72 0.00 -1.26 -3.71 105.19 108.62 3pdz n GLY 19 Ca 0.03 -0.16 -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 0.12 3.29 -0.49 -0.61 2.07 -1.26 -1.09 121.20 123.23 3pdz s ILE 20 Ca 0.09 -0.64 -0.18 0.00 -1.41 0.00 0.00 60.65 58.51 3pdz s ILE 20 Cb 0.43 -2.31 0.06 0.00 0.13 0.00 0.00 42.46 40.76 3pdz s ILE 20 CO -0.12 0.59 0.55 -0.55 -1.91 0.00 0.00 174.94 173.50 3pdz s SER 21 N -0.73 6.20 0.28 4.50 0.15 -1.12 -4.89 113.70 118.09 3pdz s SER 21 Ca 0.11 -1.01 -0.03 0.00 0.70 0.00 0.00 55.95 55.73 3pdz s SER 21 Cb -0.11 -2.25 -0.04 0.00 -1.71 0.00 0.00 66.02 61.90 3pdz s SER 21 CO 0.01 -0.80 0.51 0.68 1.20 0.00 0.00 173.24 174.85 3pdz s VAL 22 N 2.31 5.09 0.10 4.45 -7.23 -1.26 -1.10 120.40 122.76 3pdz s VAL 22 Ca 0.12 -0.17 -0.01 0.00 -1.81 0.00 0.00 61.98 60.11 3pdz s VAL 22 Cb -0.20 -3.77 0.00 0.00 0.56 0.00 0.00 36.38 32.97 3pdz s VAL 22 CO 0.11 -0.35 0.15 0.41 -0.31 0.00 0.00 175.10 175.10 3pdz n THR 23 N -1.09 0.00 0.00 5.32 -1.04 -1.16 -4.71 114.28 111.60 3pdz n THR 23 Ca -0.03 -0.49 0.00 0.00 -2.04 0.00 0.00 64.05 61.48 3pdz n THR 23 Cb 0.54 0.31 0.00 0.00 -1.82 0.00 0.00 70.33 69.37 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 -0.17 3.45 5.00 3.41 0.00 -1.26 -3.20 105.19 112.42 3pdz n GLY 24 Ca -0.00 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.90 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 0.65 2.19 -0.02 0.00 -1.22 -2.48 105.19 104.31 3pdz n GLY 25 Ca 0.00 -0.01 -0.29 0.00 0.00 0.00 0.00 46.02 45.72 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 0.74 -1.14 1.61 0.24 -1.26 -3.92 118.33 114.61 3pdz n VAL 26 Ca 0.00 -0.33 -0.34 0.00 -2.04 0.00 0.00 64.34 61.64 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 1.45 5.88 0.05 -1.34 6.94 -1.25 -3.75 115.26 123.24 3pdz n ASN 27 Ca 0.09 -2.53 0.00 0.00 -0.02 0.00 0.00 54.58 52.12 3pdz n ASN 27 Cb 0.23 -1.35 0.00 0.00 -2.36 0.00 0.00 39.78 36.30 3pdz n ASN 27 CO 0.00 0.00 0.00 0.35 -1.03 0.00 0.00 177.26 176.58 3pdz n THR 28 N 4.33 0.00 0.06 5.53 -2.24 -1.26 -4.93 114.28 115.77 3pdz n THR 28 Ca 0.59 0.00 -0.02 0.00 -2.27 0.00 0.00 64.05 62.35 3pdz n THR 28 Cb 0.24 -0.05 0.25 0.00 -2.10 0.00 0.00 70.33 68.67 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 0.35 -3.68 3.42 0.02 -1.92 -3.44 113.55 108.29 3pdz h SER 29 Ca 0.00 -0.12 -0.19 0.00 -0.84 0.00 0.00 61.79 60.65 3pdz h SER 29 Cb 0.00 -0.10 0.05 0.00 0.14 0.00 0.00 62.40 62.49 3pdz h SER 29 CO 0.00 0.63 0.09 1.33 -1.14 0.00 0.00 176.83 177.74 3pdz n VAL 30 N -4.12 0.00 0.39 2.27 0.24 -1.25 -5.03 118.33 110.83 3pdz n VAL 30 Ca -0.01 -0.56 -0.16 0.00 -2.04 0.00 0.00 64.34 61.57 3pdz n VAL 30 Cb 0.40 -1.40 -0.07 0.00 -1.47 0.00 0.00 33.84 31.30 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 -0.98 0.00 7.34 3.08 -1.88 -3.46 114.38 118.48 3pdz h ARG 31 Ca -0.15 0.07 0.00 0.00 0.07 0.00 0.00 59.98 59.97 3pdz h ARG 31 Cb 0.50 0.22 0.00 0.00 0.08 0.00 0.00 29.97 30.77 3pdz h ARG 31 CO 0.14 -0.66 -0.09 0.72 -1.07 0.00 0.00 179.97 179.01 3pdz n HIS 32 N -5.30 -1.26 -1.67 3.04 8.25 -1.26 -4.88 115.22 112.13 3pdz n HIS 32 Ca -0.13 0.22 -0.01 0.00 -0.26 0.00 0.00 57.72 57.55 3pdz n HIS 32 Cb 0.40 0.37 -0.01 0.00 1.12 0.00 0.00 29.99 31.88 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 2.17 0.57 3.85 -1.41 0.00 -1.26 -3.81 105.19 105.29 3pdz n GLY 33 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.09 2.14 0.33 -0.02 0.00 -1.25 -2.61 107.32 105.81 3pdz s GLY 34 Ca 0.00 0.04 -0.09 0.00 0.00 0.00 0.00 44.72 44.67 3pdz s GLY 34 CO 0.00 0.27 0.65 -1.50 0.00 0.00 0.00 173.10 172.52 3pdz s ILE 35 N -2.30 4.89 -0.20 0.90 2.07 -1.24 -3.43 121.20 121.88 3pdz s ILE 35 Ca 0.55 0.41 -0.04 0.00 -1.41 0.00 0.00 60.65 60.16 3pdz s ILE 35 Cb -0.10 -3.71 0.08 0.00 0.13 0.00 0.00 42.46 38.86 3pdz s ILE 35 CO 0.25 -0.36 0.13 -0.31 -1.91 0.00 0.00 174.94 172.74 3pdz s TYR 36 N -2.16 0.09 0.77 3.50 1.51 -1.20 -2.69 117.35 117.18 3pdz s TYR 36 Ca 0.48 -0.27 -0.15 0.00 -1.01 0.00 0.00 57.07 56.12 3pdz s TYR 36 Cb -0.11 -0.64 0.03 0.00 -0.11 0.00 0.00 41.96 41.13 3pdz s TYR 36 CO 0.28 -0.59 0.90 1.33 -1.11 0.00 0.00 175.55 176.36 3pdz n VAL 37 N 5.29 2.07 -0.06 0.71 0.24 -1.19 -2.97 118.33 122.42 3pdz n VAL 37 Ca -0.06 -0.30 -0.19 0.00 -2.04 0.00 0.00 64.34 61.74 3pdz n VAL 37 Cb 0.48 -1.01 -0.13 0.00 -1.47 0.00 0.00 33.84 31.71 3pdz n VAL 37 CO 0.00 0.00 0.00 0.07 -2.14 0.00 0.00 176.83 174.76 3pdz h LYS 38 N -0.62 0.08 -1.95 7.34 2.10 -1.40 1.58 116.57 123.71 3pdz h LYS 38 Ca -0.46 -0.14 0.27 0.00 -2.00 0.00 0.00 60.65 58.31 3pdz h LYS 38 Cb 1.32 0.05 -0.09 0.00 -0.90 0.00 0.00 32.23 32.61 3pdz h LYS 38 CO 0.44 1.07 0.72 0.00 -2.00 0.00 0.00 179.45 179.68 3pdz s ALA 39 N -2.36 -2.03 -0.41 0.07 0.00 -1.15 -4.33 121.76 111.56 3pdz s ALA 39 Ca -0.23 0.28 -0.17 0.00 0.00 0.00 0.00 51.96 51.84 3pdz s ALA 39 Cb 0.03 0.58 0.02 0.00 0.00 0.00 0.00 23.12 23.74 3pdz s ALA 39 CO 0.68 -1.07 0.43 0.14 0.00 0.00 0.00 175.76 175.94 3pdz s VAL 40 N -2.52 5.10 -0.29 0.00 -7.23 -1.26 -2.79 120.40 111.41 3pdz s VAL 40 Ca 0.17 -0.28 -0.29 0.00 -1.81 0.00 0.00 61.98 59.77 3pdz s VAL 40 Cb 0.01 -4.01 0.01 0.00 0.56 0.00 0.00 36.38 32.96 3pdz s VAL 40 CO -0.00 -0.37 1.16 -0.63 -0.31 0.00 0.00 175.10 174.95 3pdz s ILE 41 N 2.12 4.38 -0.12 -0.62 1.09 -0.25 -4.89 121.20 122.91 3pdz s ILE 41 Ca 0.12 1.60 -0.05 0.00 -1.10 0.00 0.00 60.65 61.22 3pdz s ILE 41 Cb -0.17 -4.29 -0.06 0.00 -1.06 0.00 0.00 42.46 36.88 3pdz s ILE 41 CO 0.13 -0.43 1.23 -2.65 -0.10 0.00 0.00 174.94 173.12 3pdz n PRO 42 N 6.95 0.28 0.00 2.79 -0.02 -1.26 -3.09 135.00 140.64 3pdz n PRO 42 Ca 0.13 -0.71 0.00 0.00 -2.02 0.00 0.00 63.50 60.90 3pdz n PRO 42 Cb 0.47 -2.14 0.00 0.00 -0.02 0.00 0.00 33.50 31.81 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 5.35 0.00 -2.40 -0.52 6.02 -1.26 -5.06 117.38 119.51 3pdz n GLN 43 Ca 0.13 0.00 -0.25 0.00 -0.01 0.00 0.00 57.00 56.87 3pdz n GLN 43 Cb 0.08 -0.05 0.05 0.00 1.02 0.00 0.00 30.24 31.34 3pdz n GLN 43 CO 0.00 0.00 0.00 0.20 -1.01 0.00 0.00 177.06 176.25 3pdz s GLY 44 N -3.20 1.68 0.22 1.08 0.00 -1.18 -4.94 107.32 100.98 3pdz s GLY 44 Ca 0.00 -0.95 0.13 0.00 0.00 0.00 0.00 44.72 43.90 3pdz s GLY 44 CO 0.00 -0.62 1.35 0.00 0.00 0.00 0.00 173.10 173.83 3pdz n ALA 45 N -2.65 0.90 0.13 3.20 0.00 -0.96 -2.42 120.51 118.72 3pdz n ALA 45 Ca 0.06 0.12 -0.10 0.00 0.00 0.00 0.00 53.44 53.53 3pdz n ALA 45 Cb 0.59 -1.06 -0.06 0.00 0.00 0.00 0.00 19.45 18.92 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 1.75 -0.41 -0.76 0.00 0.00 -1.80 -2.65 119.26 115.39 3pdz h ALA 46 Ca 0.00 -0.16 0.05 0.00 0.00 0.00 0.00 54.91 54.80 3pdz h ALA 46 Cb 0.16 0.16 -0.05 0.00 0.00 0.00 0.00 17.79 18.06 3pdz h ALA 46 CO 0.00 -0.43 0.46 1.05 0.00 0.00 0.00 179.25 180.33 3pdz h GLU 47 N -1.01 0.84 0.00 0.00 -0.00 -1.66 0.93 114.58 113.68 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 0.46 -0.19 0.00 0.00 -0.00 0.00 0.00 28.75 29.03 3pdz h GLU 47 CO 0.07 0.55 0.00 0.43 -0.00 0.00 0.00 179.01 180.06 3pdz n SER 48 N -4.68 0.00 -0.33 3.06 7.64 -1.13 -2.56 113.62 115.61 3pdz n SER 48 Ca 0.10 0.94 -0.00 0.00 1.01 0.00 0.00 58.87 60.92 3pdz n SER 48 Cb 0.14 -0.44 0.13 0.00 -1.01 0.00 0.00 64.21 63.03 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 0.95 -0.99 6.43 5.19 -1.45 -3.47 116.42 123.08 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 0.95 0.07 2.75 0.00 0.32 -5.00 105.19 102.94 3pdz n GLY 50 Ca 0.12 -0.66 -0.14 0.00 0.00 0.00 0.00 46.02 45.35 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 -7.37 1.61 2.47 -1.85 -3.46 114.38 105.77 3pdz h ARG 51 Ca 0.00 0.00 -0.50 0.00 -1.26 0.00 0.00 59.98 58.22 3pdz h ARG 51 Cb 0.97 0.00 0.07 0.00 -1.65 0.00 0.00 29.97 29.36 3pdz h ARG 51 CO 0.00 0.98 0.38 -1.50 0.56 0.00 0.00 179.97 180.39 3pdz s ILE 52 N -2.27 4.05 0.09 2.04 1.10 -1.26 -4.87 121.20 120.08 3pdz s ILE 52 Ca -0.19 0.58 -0.09 0.00 -0.51 0.00 0.00 60.65 60.45 3pdz s ILE 52 Cb -0.03 -3.65 -0.00 0.00 0.15 0.00 0.00 42.46 38.93 3pdz s ILE 52 CO 0.69 -0.83 0.19 -1.00 -2.11 0.00 0.00 174.94 171.87 3pdz s HIS 53 N -3.23 0.15 0.10 3.50 3.76 -1.26 -4.93 115.29 113.39 3pdz s HIS 53 Ca 0.56 -0.58 -0.35 0.00 -0.15 0.00 0.00 55.06 54.54 3pdz s HIS 53 Cb -0.11 -0.06 -0.18 0.00 1.11 0.00 0.00 32.58 33.34 3pdz s HIS 53 CO 0.52 -0.54 1.02 1.63 -0.85 0.00 0.00 174.74 176.51 3pdz n LYS 54 N -0.04 0.48 -3.28 1.40 5.02 -1.26 -0.99 118.16 119.49 3pdz n LYS 54 Ca -0.15 0.17 -0.22 0.00 -2.02 0.00 0.00 58.31 56.09 3pdz n LYS 54 Cb 0.62 -1.59 -0.00 0.00 -0.02 0.00 0.00 35.03 34.04 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 3.73 0.72 0.00 0.54 -4.79 105.19 106.76 3pdz n GLY 55 Ca 0.18 0.08 -0.42 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.67 6.68 -1.08 1.61 -1.08 -0.16 -4.35 116.67 115.62 3pdz s ASP 56 Ca 0.37 2.58 -0.18 0.00 -0.52 0.00 0.00 52.55 54.79 3pdz s ASP 56 Cb -0.19 -2.61 0.11 0.00 -1.46 0.00 0.00 42.92 38.77 3pdz s ASP 56 CO 0.45 -0.72 1.39 -0.60 0.52 0.00 0.00 175.17 176.21 3pdz s ARG 57 N 0.39 3.78 -0.32 4.34 3.00 -1.00 -3.17 118.95 125.96 3pdz s ARG 57 Ca 0.63 -1.84 -0.29 0.00 -1.00 0.00 0.00 55.73 53.24 3pdz s ARG 57 Cb -0.41 -5.17 0.02 0.00 0.00 0.00 0.00 34.95 29.38 3pdz s ARG 57 CO 0.37 -1.97 1.10 0.14 0.00 0.00 0.00 175.30 174.94 3pdz s VAL 58 N 3.26 4.47 -0.14 7.11 -7.23 -1.09 0.10 120.40 126.88 3pdz s VAL 58 Ca 0.42 1.69 0.14 0.00 -1.81 0.00 0.00 61.98 62.42 3pdz s VAL 58 Cb -0.02 -4.38 -0.21 0.00 0.56 0.00 0.00 36.38 32.33 3pdz s VAL 58 CO -0.04 -0.48 0.36 0.18 -0.31 0.00 0.00 175.10 174.81 3pdz n LEU 59 N 6.94 0.12 -3.80 1.32 4.77 -1.12 -3.70 117.00 121.53 3pdz n LEU 59 Ca 0.12 -0.09 -0.13 0.00 -0.03 0.00 0.00 56.01 55.88 3pdz n LEU 59 Cb 0.47 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.47 3pdz n LEU 59 CO 0.60 0.03 -0.05 0.00 -1.33 0.00 0.00 177.39 176.64 3pdz s ALA 60 N -2.86 -0.62 -0.27 -1.18 0.00 -0.67 0.16 121.76 116.32 3pdz s ALA 60 Ca -0.03 0.18 -0.04 0.00 0.00 0.00 0.00 51.96 52.07 3pdz s ALA 60 Cb 0.09 0.07 0.09 0.00 0.00 0.00 0.00 23.12 23.38 3pdz s ALA 60 CO 0.59 -0.24 0.12 0.08 0.00 0.00 0.00 175.76 176.31 3pdz s VAL 61 N -1.30 0.05 -0.93 0.00 1.01 -0.91 -1.97 120.40 116.36 3pdz s VAL 61 Ca -0.14 -0.74 0.00 0.00 0.00 0.00 0.00 61.98 61.10 3pdz s VAL 61 Cb -0.06 -1.00 0.00 0.00 0.00 0.00 0.00 36.38 35.32 3pdz s VAL 61 CO 0.03 -0.65 0.00 0.59 0.00 0.00 0.00 175.10 175.08 3pdz n ASN 62 N 5.20 -5.06 0.00 3.32 5.03 0.78 -1.66 115.26 122.87 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 0.43 -3.33 0.00 0.00 -1.02 0.00 0.00 39.78 35.86 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 -0.57 0.95 3.47 7.41 0.00 -1.26 -5.07 105.19 110.12 3pdz n GLY 63 Ca -0.09 0.00 -0.43 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 4.89 0.26 1.61 0.11 -0.67 -5.03 120.40 119.57 3pdz s VAL 64 Ca 0.00 -0.32 -0.31 0.00 -2.93 0.00 0.00 61.98 58.42 3pdz s VAL 64 Cb 0.00 -4.24 -0.13 0.00 -1.53 0.00 0.00 36.38 30.48 3pdz s VAL 64 CO 0.00 -0.71 1.50 -1.20 -3.33 0.00 0.00 175.10 171.36 3pdz n SER 65 N 6.13 3.26 0.01 3.54 7.64 -1.26 -2.14 113.62 130.81 3pdz n SER 65 Ca -0.05 1.14 0.10 0.00 1.01 0.00 0.00 58.87 61.07 3pdz n SER 65 Cb 0.46 -1.50 -0.13 0.00 -1.01 0.00 0.00 64.21 62.03 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 2.24 0.19 -4.38 -3.43 -0.00 0.42 -4.92 117.00 107.11 3pdz n LEU 66 Ca 0.11 0.07 -0.56 0.00 -0.00 0.00 0.00 56.01 55.63 3pdz n LEU 66 Cb 0.34 0.01 -0.09 0.00 -0.00 0.00 0.00 43.42 43.68 3pdz n LEU 66 CO 0.63 -0.01 1.72 -0.62 -0.00 0.00 0.00 177.39 179.11 3pdz n GLU 67 N -2.38 0.58 -0.18 1.96 -0.58 -1.26 -3.14 120.64 115.64 3pdz n GLU 67 Ca -0.05 0.16 0.00 0.00 -0.42 0.00 0.00 57.16 56.86 3pdz n GLU 67 Cb 0.60 -1.99 0.00 0.00 -0.57 0.00 0.00 31.44 29.48 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3pdz n GLY 68 N 6.76 0.82 3.63 0.62 0.00 -1.25 -5.01 105.19 110.75 3pdz n GLY 68 Ca 0.46 -0.73 -0.02 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.12 -2.05 0.43 4.61 0.00 -1.07 -5.00 121.76 116.55 3pdz s ALA 69 Ca 0.00 0.82 0.00 0.00 0.00 0.00 0.00 51.96 52.78 3pdz s ALA 69 Cb 0.00 0.31 0.04 0.00 0.00 0.00 0.00 23.12 23.47 3pdz s ALA 69 CO 0.00 -0.92 0.26 0.25 0.00 0.00 0.00 175.76 175.36 3pdz n THR 70 N -0.37 0.00 0.40 0.00 -2.24 -1.26 -4.08 114.28 106.72 3pdz n THR 70 Ca -0.06 -0.44 -0.17 0.00 -2.27 0.00 0.00 64.05 61.11 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 -0.38 -0.95 -0.79 4.78 2.76 -1.66 -2.80 115.15 116.12 3pdz h HIS 71 Ca -0.09 -0.02 0.21 0.00 -2.20 0.00 0.00 60.37 58.28 3pdz h HIS 71 Cb 0.33 0.31 -0.04 0.00 1.55 0.00 0.00 27.41 29.57 3pdz h HIS 71 CO 0.00 -0.57 0.56 -0.22 -1.30 0.00 0.00 177.93 176.40 3pdz h LYS 72 N -1.20 0.10 0.34 5.26 3.64 -1.94 0.18 116.57 122.95 3pdz h LYS 72 Ca -0.10 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.26 3pdz h LYS 72 Cb 0.80 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 32.59 3pdz h LYS 72 CO 0.17 0.07 -0.19 0.37 -2.27 0.00 0.00 179.45 177.60 3pdz h GLN 73 N 0.10 -0.48 -0.35 1.90 4.15 -1.88 -1.55 115.11 117.00 3pdz h GLN 73 Ca 0.39 0.03 -0.07 0.00 0.77 0.00 0.00 58.65 59.77 3pdz h GLN 73 Cb 1.38 0.11 -0.01 0.00 0.21 0.00 0.00 27.48 29.16 3pdz h GLN 73 CO -0.04 -0.32 -0.04 0.00 -1.93 0.00 0.00 178.83 176.50 3pdz h ALA 74 N 0.15 0.48 -0.98 3.38 0.00 -0.91 -2.60 119.26 118.78 3pdz h ALA 74 Ca -0.04 -0.27 0.34 0.00 0.00 0.00 0.00 54.91 54.94 3pdz h ALA 74 Cb 0.40 -0.13 -0.17 0.00 0.00 0.00 0.00 17.79 17.90 3pdz h ALA 74 CO 0.05 0.28 0.42 -0.24 0.00 0.00 0.00 179.25 179.76 3pdz h VAL 75 N 0.45 0.14 -0.29 0.00 3.04 -0.50 1.66 116.25 120.74 3pdz h VAL 75 Ca 0.10 -0.05 -0.07 0.00 -1.01 0.00 0.00 66.70 65.67 3pdz h VAL 75 Cb 0.52 -0.00 -0.01 0.00 -2.01 0.00 0.00 31.29 29.79 3pdz h VAL 75 CO 0.03 0.02 -0.07 -0.33 -1.01 0.00 0.00 177.57 176.21 3pdz h GLU 76 N 0.13 0.57 0.35 4.17 5.08 -0.92 -1.54 114.58 122.42 3pdz h GLU 76 Ca 0.73 -0.22 -0.02 0.00 -1.00 0.00 0.00 59.36 58.85 3pdz h GLU 76 Cb 1.73 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.95 3pdz h GLU 76 CO -0.73 0.77 -0.17 1.79 -1.00 0.00 0.00 179.01 179.67 3pdz h THR 77 N 0.33 0.67 -0.47 1.13 1.35 0.24 1.58 112.91 117.74 3pdz h THR 77 Ca 0.07 -0.36 0.08 0.00 -0.55 0.00 0.00 66.41 65.65 3pdz h THR 77 Cb 0.56 0.85 -0.07 0.00 -1.73 0.00 0.00 68.15 67.76 3pdz h THR 77 CO 0.03 0.07 0.07 -0.07 -0.25 0.00 0.00 175.52 175.37 3pdz h LEU 78 N -0.67 -0.05 0.59 3.87 3.38 0.06 -2.94 115.31 119.55 3pdz h LEU 78 Ca -0.05 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 3pdz h LEU 78 Cb 0.47 0.13 0.01 0.00 0.09 0.00 0.00 40.66 41.36 3pdz h LEU 78 CO 0.08 0.01 -0.28 -0.09 0.09 0.00 0.00 178.44 178.24 3pdz h ARG 79 N 0.20 -0.76 -3.55 1.13 2.43 -1.22 -3.33 114.38 109.28 3pdz h ARG 79 Ca 0.23 0.05 -0.18 0.00 -0.81 0.00 0.00 59.98 59.27 3pdz h ARG 79 Cb 0.32 0.17 0.00 0.00 -0.42 0.00 0.00 29.97 30.04 3pdz h ARG 79 CO -0.33 -0.50 1.63 0.09 -1.51 0.00 0.00 179.97 179.35 3pdz n ASN 80 N -5.30 2.50 0.00 -3.80 3.02 0.54 -4.34 115.26 107.88 3pdz n ASN 80 Ca -0.10 -2.12 0.00 0.00 -0.03 0.00 0.00 54.58 52.33 3pdz n ASN 80 Cb 0.31 -0.76 0.00 0.00 -0.61 0.00 0.00 39.78 38.72 3pdz n ASN 80 CO 0.00 0.00 0.00 0.35 -2.62 0.00 0.00 177.26 174.99 3pdz n THR 81 N 4.31 0.00 0.00 3.41 -2.24 -1.23 -4.80 114.28 113.74 3pdz n THR 81 Ca 0.22 0.43 0.00 0.00 -2.27 0.00 0.00 64.05 62.43 3pdz n THR 81 Cb 0.10 -1.39 0.00 0.00 -2.10 0.00 0.00 70.33 66.94 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 1.74 1.46 0.00 3.38 0.00 -1.26 -4.89 105.19 105.62 3pdz n GLY 82 Ca 0.00 -0.89 0.00 0.00 0.00 0.00 0.00 46.02 45.13 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 -3.76 117.38 120.41 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 28.57 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 -0.55 3.89 -1.08 -0.39 1.01 -1.26 0.11 120.40 122.12 3pdz s VAL 84 Ca 0.00 -1.60 -0.11 0.00 0.00 0.00 0.00 61.98 60.27 3pdz s VAL 84 Cb 0.00 -3.06 0.25 0.00 0.00 0.00 0.00 36.38 33.56 3pdz s VAL 84 CO 0.00 -0.30 1.12 -0.69 0.00 0.00 0.00 175.10 175.23 3pdz s VAL 85 N -2.11 5.73 -1.07 2.92 1.01 0.42 -4.51 120.40 122.80 3pdz s VAL 85 Ca 0.31 -3.08 -0.11 0.00 0.00 0.00 0.00 61.98 59.11 3pdz s VAL 85 Cb -0.08 -4.65 0.26 0.00 0.00 0.00 0.00 36.38 31.91 3pdz s VAL 85 CO 0.21 -1.25 1.07 -2.28 0.00 0.00 0.00 175.10 172.86 3pdz s HIS 86 N -0.41 4.11 -0.28 5.22 5.04 -1.25 -0.39 115.29 127.33 3pdz s HIS 86 Ca 0.31 -2.50 -0.09 0.00 -1.54 0.00 0.00 55.06 51.24 3pdz s HIS 86 Cb -0.09 -3.88 -0.03 0.00 0.04 0.00 0.00 32.58 28.63 3pdz s HIS 86 CO -0.07 -1.00 0.13 -0.51 -2.34 0.00 0.00 174.74 170.95 3pdz s LEU 87 N -0.73 3.79 -0.56 8.88 1.43 0.06 -0.16 118.68 131.39 3pdz s LEU 87 Ca 0.29 -0.25 -0.18 0.00 -1.03 0.00 0.00 54.13 52.96 3pdz s LEU 87 Cb -0.09 -2.00 0.10 0.00 0.03 0.00 0.00 46.19 44.22 3pdz s LEU 87 CO -0.08 -0.09 0.65 -0.76 0.23 0.00 0.00 176.35 176.31 3pdz s LEU 88 N 1.65 5.40 0.00 1.79 2.01 -0.83 0.19 118.68 128.89 3pdz s LEU 88 Ca 0.06 -1.36 0.00 0.00 0.01 0.00 0.00 54.13 52.84 3pdz s LEU 88 Cb -0.16 -2.32 0.00 0.00 0.01 0.00 0.00 46.19 43.73 3pdz s LEU 88 CO 0.06 -1.02 0.00 0.18 1.01 0.00 0.00 176.35 176.58 3pdz n LEU 89 N 6.13 0.00 -3.88 1.79 4.77 0.48 -1.67 117.00 124.62 3pdz n LEU 89 Ca -0.10 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.76 3pdz n LEU 89 Cb 0.43 0.00 -0.14 0.00 -2.33 0.00 0.00 43.42 41.38 3pdz n LEU 89 CO 0.56 -0.19 -0.37 -0.70 -1.33 0.00 0.00 177.39 175.36 3pdz s GLU 90 N 0.34 0.07 -0.62 3.23 2.12 0.28 -1.30 118.70 122.82 3pdz s GLU 90 Ca 0.00 -0.03 -0.29 0.00 0.36 0.00 0.00 54.97 55.01 3pdz s GLU 90 Cb 0.00 -0.07 -0.12 0.00 0.26 0.00 0.00 34.13 34.20 3pdz s GLU 90 CO 0.00 0.01 2.46 1.17 -0.54 0.00 0.00 175.26 178.37 3pdz n LYS 91 N 3.08 0.74 -2.35 4.30 3.00 -0.11 -2.39 118.16 124.44 3pdz n LYS 91 Ca -0.12 0.06 -0.41 0.00 -0.00 0.00 0.00 58.31 57.84 3pdz n LYS 91 Cb 0.60 -2.66 -0.03 0.00 0.00 0.00 0.00 35.03 32.93 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 10.27 2.69 0.80 3.14 0.00 -1.26 -4.45 107.32 118.51 3pdz s GLY 92 Ca 1.12 0.98 -0.07 0.00 0.00 0.00 0.00 44.72 46.75 3pdz s GLY 92 CO 0.38 1.86 1.11 1.20 0.00 0.00 0.00 173.10 177.65 3pdz s GLN 93 N -0.38 1.45 0.53 2.90 -0.21 -1.26 -4.94 119.66 117.74 3pdz s GLN 93 Ca 0.53 -0.68 -0.02 0.00 0.02 0.00 0.00 55.36 55.21 3pdz s GLN 93 Cb -0.33 -2.13 0.01 0.00 1.00 0.00 0.00 33.01 31.55 3pdz s GLN 93 CO 0.38 -1.73 0.79 -1.12 -2.12 0.00 0.00 175.29 171.49 3pdz s SER 94 N -4.74 5.63 0.11 5.90 0.01 -1.26 -4.97 113.70 114.38 3pdz s SER 94 Ca 0.67 0.42 -0.32 0.00 1.31 0.00 0.00 55.95 58.03 3pdz s SER 94 Cb -0.06 -1.50 -0.11 0.00 0.21 0.00 0.00 66.02 64.55 3pdz s SER 94 CO 0.47 -0.93 1.57 -0.65 0.41 0.00 0.00 173.24 174.11 3pdz h PRO 95 N 0.09 -0.65 -0.03 12.44 0.11 -2.02 -3.55 132.00 138.39 3pdz h PRO 95 Ca -0.45 0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.70 3pdz h PRO 95 Cb 1.26 0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.52 3pdz h PRO 95 CO 0.58 -0.43 0.00 -2.37 -0.21 0.00 0.00 178.00 175.57