#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 0.31 0.00 0.54 1.02 -1.26 -5.15 119.74 115.19 3pdz s LYS 2 Ca 0.00 -0.30 0.00 0.00 0.02 0.00 0.00 55.97 55.69 3pdz s LYS 2 Cb 0.00 -0.81 0.00 0.00 -0.52 0.00 0.00 37.83 36.50 3pdz s LYS 2 CO 0.00 -1.04 0.00 -2.30 -0.92 0.00 0.00 175.35 171.09 3pdz n PRO 3 N 5.22 -0.40 0.00 -1.68 -0.02 -1.26 -4.24 135.00 132.62 3pdz n PRO 3 Ca -0.02 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.46 3pdz n PRO 3 Cb 0.45 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.93 3pdz n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3pdz n GLY 4 N 0.00 3.11 3.77 -1.23 0.00 -1.26 -5.01 105.19 104.57 3pdz n GLY 4 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 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 -0.80 6.81 0.44 1.61 1.01 -1.26 -4.74 116.67 119.73 3pdz s ASP 5 Ca 0.00 2.25 -0.22 0.00 0.71 0.00 0.00 52.55 55.29 3pdz s ASP 5 Cb 0.00 -2.61 -0.09 0.00 1.01 0.00 0.00 42.92 41.23 3pdz s ASP 5 CO 0.00 -0.47 1.05 -0.63 0.21 0.00 0.00 175.17 175.33 3pdz s ILE 6 N -1.40 3.71 0.06 0.77 1.09 -1.26 -3.10 121.20 121.07 3pdz s ILE 6 Ca 0.53 1.21 -0.02 0.00 -1.10 0.00 0.00 60.65 61.27 3pdz s ILE 6 Cb -0.29 -3.57 -0.04 0.00 -1.06 0.00 0.00 42.46 37.50 3pdz s ILE 6 CO 0.37 -0.09 -0.00 0.72 -0.10 0.00 0.00 174.94 175.83 3pdz s PHE 7 N -1.77 0.50 0.04 3.97 -0.12 -0.51 -4.88 117.98 115.20 3pdz s PHE 7 Ca 0.62 -1.03 0.06 0.00 -0.05 0.00 0.00 56.93 56.53 3pdz s PHE 7 Cb -0.20 -0.36 -0.02 0.00 -0.63 0.00 0.00 43.02 41.80 3pdz s PHE 7 CO 0.25 -0.40 -0.18 -1.83 -0.05 0.00 0.00 175.22 173.00 3pdz s GLU 8 N -3.92 1.24 -0.34 1.99 -1.05 -1.26 0.18 118.70 115.54 3pdz s GLU 8 Ca 0.08 -0.87 -0.12 0.00 -0.15 0.00 0.00 54.97 53.91 3pdz s GLU 8 Cb 0.08 -1.32 -0.01 0.00 -0.44 0.00 0.00 34.13 32.44 3pdz s GLU 8 CO -0.10 0.33 0.22 0.54 0.95 0.00 0.00 175.26 177.21 3pdz s VAL 9 N -0.80 5.08 -0.94 1.83 0.11 0.68 -4.92 120.40 121.45 3pdz s VAL 9 Ca 0.06 -0.31 -0.01 0.00 -2.93 0.00 0.00 61.98 58.79 3pdz s VAL 9 Cb -0.08 -3.62 0.29 0.00 -1.53 0.00 0.00 36.38 31.44 3pdz s VAL 9 CO 0.02 -0.01 1.28 1.21 -3.33 0.00 0.00 175.10 174.26 3pdz n GLU 10 N 5.07 3.94 -2.66 1.54 2.13 -1.21 -0.46 120.64 128.99 3pdz n GLU 10 Ca -0.13 -4.60 -0.26 0.00 0.66 0.00 0.00 57.16 52.82 3pdz n GLU 10 Cb 0.49 -2.43 0.01 0.00 0.27 0.00 0.00 31.44 29.78 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 -2.78 3.56 -0.56 4.31 2.96 0.82 -4.85 118.68 122.14 3pdz s LEU 11 Ca 0.34 0.77 -0.18 0.00 -0.22 0.00 0.00 54.13 54.85 3pdz s LEU 11 Cb 0.09 -3.68 0.10 0.00 0.50 0.00 0.00 46.19 43.20 3pdz s LEU 11 CO 0.06 -0.69 0.61 0.00 -1.32 0.00 0.00 176.35 175.01 3pdz s ALA 12 N -2.76 3.49 -0.34 5.97 0.00 -1.26 0.21 121.76 127.07 3pdz s ALA 12 Ca 0.49 -2.26 0.00 0.00 0.00 0.00 0.00 51.96 50.19 3pdz s ALA 12 Cb -0.10 -3.40 0.00 0.00 0.00 0.00 0.00 23.12 19.62 3pdz s ALA 12 CO 0.44 -2.17 0.23 1.17 0.00 0.00 0.00 175.76 175.42 3pdz n LYS 13 N 5.91 0.27 -4.16 0.00 3.00 -1.13 -4.72 118.16 117.35 3pdz n LYS 13 Ca -0.11 0.00 -0.28 0.00 -0.00 0.00 0.00 58.31 57.92 3pdz n LYS 13 Cb 0.42 -1.29 -0.08 0.00 0.00 0.00 0.00 35.03 34.09 3pdz n LYS 13 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.40 178.61 3pdz s ASN 14 N 0.41 4.94 0.00 3.14 2.47 -1.25 -4.64 114.94 120.02 3pdz s ASN 14 Ca 0.00 -0.27 0.00 0.00 0.42 0.00 0.00 52.86 53.01 3pdz s ASN 14 Cb 0.00 -1.13 0.00 0.00 -1.45 0.00 0.00 41.25 38.67 3pdz s ASN 14 CO 0.00 0.13 0.00 -0.67 -3.72 0.00 0.00 177.10 172.84 3pdz n ASP 15 N 0.17 0.00 -3.67 -4.21 2.03 -1.26 -4.83 116.55 104.79 3pdz n ASP 15 Ca -0.10 0.00 -0.10 0.00 0.52 0.00 0.00 54.79 55.11 3pdz n ASP 15 Cb 0.54 0.00 -0.04 0.00 -0.72 0.00 0.00 41.12 40.90 3pdz n ASP 15 CO 0.00 0.00 0.00 0.21 -1.92 0.00 0.00 177.20 175.49 3pdz s ASN 16 N 0.00 -0.27 0.42 1.67 2.47 -1.26 -5.15 114.94 112.82 3pdz s ASN 16 Ca 0.00 -0.37 0.00 0.00 0.42 0.00 0.00 52.86 52.91 3pdz s ASN 16 Cb 0.00 0.53 0.00 0.00 -1.45 0.00 0.00 41.25 40.33 3pdz s ASN 16 CO 0.00 -0.95 0.00 -1.20 -3.72 0.00 0.00 177.10 171.23 3pdz n SER 17 N -0.29 0.00 -2.61 -4.21 7.64 -1.26 -4.69 113.62 108.20 3pdz n SER 17 Ca -0.13 -0.60 0.00 0.00 1.01 0.00 0.00 58.87 59.15 3pdz n SER 17 Cb 0.63 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.83 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 -1.91 -3.43 7.99 -1.26 -1.75 117.00 116.64 3pdz n LEU 18 Ca 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 56.01 55.96 3pdz n LEU 18 Cb 0.00 0.00 0.04 0.00 -0.11 0.00 0.00 43.42 43.35 3pdz n LEU 18 CO 0.00 -0.74 0.50 0.61 -1.51 0.00 0.00 177.39 176.25 3pdz n GLY 19 N 3.06 1.29 3.52 -0.72 0.00 -1.26 -3.28 105.19 107.80 3pdz n GLY 19 Ca 0.00 -0.09 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 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 0.07 3.33 -0.49 -0.61 2.07 -1.26 -0.01 121.20 124.30 3pdz s ILE 20 Ca 0.05 -0.63 -0.18 0.00 -1.41 0.00 0.00 60.65 58.48 3pdz s ILE 20 Cb 0.24 -2.33 0.06 0.00 0.13 0.00 0.00 42.46 40.56 3pdz s ILE 20 CO -0.07 0.59 0.55 -0.55 -1.91 0.00 0.00 174.94 173.54 3pdz s SER 21 N -0.78 6.20 0.23 4.50 0.15 -0.93 -4.87 113.70 118.20 3pdz s SER 21 Ca 0.12 -1.00 -0.05 0.00 0.70 0.00 0.00 55.95 55.72 3pdz s SER 21 Cb -0.11 -2.26 -0.05 0.00 -1.71 0.00 0.00 66.02 61.89 3pdz s SER 21 CO 0.01 -0.80 0.48 0.68 1.20 0.00 0.00 173.24 174.82 3pdz s VAL 22 N 2.32 5.07 0.32 4.45 -7.23 -1.26 -1.23 120.40 122.84 3pdz s VAL 22 Ca 0.12 0.05 -0.02 0.00 -1.81 0.00 0.00 61.98 60.31 3pdz s VAL 22 Cb -0.20 -3.69 0.01 0.00 0.56 0.00 0.00 36.38 33.06 3pdz s VAL 22 CO 0.11 -0.17 0.47 0.41 -0.31 0.00 0.00 175.10 175.60 3pdz n THR 23 N -0.52 0.00 0.00 5.32 -1.04 -1.19 -4.72 114.28 112.14 3pdz n THR 23 Ca -0.02 -1.58 0.00 0.00 -2.04 0.00 0.00 64.05 60.41 3pdz n THR 23 Cb 0.53 1.00 0.00 0.00 -1.82 0.00 0.00 70.33 70.04 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 -0.53 3.06 5.00 3.41 0.00 -1.26 -3.21 105.19 111.66 3pdz n GLY 24 Ca -0.00 -0.17 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 1.07 -0.02 0.00 -1.23 -2.39 105.19 103.27 3pdz n GLY 25 Ca 0.00 -0.01 -0.15 0.00 0.00 0.00 0.00 46.02 45.86 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 0.54 -1.03 1.61 0.24 -1.26 -3.98 118.33 114.46 3pdz n VAL 26 Ca 0.00 -0.14 -0.27 0.00 -2.04 0.00 0.00 64.34 61.89 3pdz n VAL 26 Cb 0.00 0.00 -0.05 0.00 -1.47 0.00 0.00 33.84 32.32 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 0.61 6.60 0.04 -1.34 6.94 -1.25 -3.46 115.26 123.39 3pdz n ASN 27 Ca 0.06 -2.44 0.00 0.00 -0.02 0.00 0.00 54.58 52.18 3pdz n ASN 27 Cb 0.07 -1.34 0.00 0.00 -2.36 0.00 0.00 39.78 36.16 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -1.03 0.00 0.00 177.26 176.64 3pdz n THR 28 N 3.50 0.00 0.12 5.53 -1.04 -1.26 -4.95 114.28 116.18 3pdz n THR 28 Ca 0.58 0.00 -0.24 0.00 -2.04 0.00 0.00 64.05 62.36 3pdz n THR 28 Cb 0.34 -0.20 -0.16 0.00 -1.82 0.00 0.00 70.33 68.49 3pdz n THR 28 CO 0.00 0.00 0.00 0.28 -0.64 0.00 0.00 175.07 174.71 3pdz h SER 29 N 0.00 0.74 -1.95 8.00 0.02 -1.90 -3.47 113.55 114.99 3pdz h SER 29 Ca 0.00 -0.93 0.00 0.00 -0.84 0.00 0.00 61.79 60.02 3pdz h SER 29 Cb 0.00 -0.24 0.00 0.00 0.14 0.00 0.00 62.40 62.30 3pdz h SER 29 CO 0.00 1.64 0.00 1.33 -1.14 0.00 0.00 176.83 178.66 3pdz n VAL 30 N -3.81 0.00 0.37 2.27 0.24 -1.22 -5.00 118.33 111.17 3pdz n VAL 30 Ca -0.17 0.00 -0.14 0.00 -2.04 0.00 0.00 64.34 61.99 3pdz n VAL 30 Cb 1.03 -1.92 -0.07 0.00 -1.47 0.00 0.00 33.84 31.41 3pdz n VAL 30 CO 0.00 0.00 0.00 -0.09 -2.14 0.00 0.00 176.83 174.60 3pdz h ARG 31 N 0.00 -0.90 0.00 7.34 1.12 -1.89 -3.46 114.38 116.59 3pdz h ARG 31 Ca 0.00 0.06 0.00 0.00 -1.11 0.00 0.00 59.98 58.93 3pdz h ARG 31 Cb 0.00 0.21 0.00 0.00 -0.01 0.00 0.00 29.97 30.17 3pdz h ARG 31 CO 0.00 -0.60 -0.03 -2.39 -3.11 0.00 0.00 179.97 173.83 3pdz n HIS 32 N -4.58 -0.39 -1.68 2.20 1.44 -1.26 -4.90 115.22 106.05 3pdz n HIS 32 Ca -0.12 0.07 -0.02 0.00 -2.01 0.00 0.00 57.72 55.64 3pdz n HIS 32 Cb 0.37 0.50 -0.02 0.00 0.12 0.00 0.00 29.99 30.96 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 1.56 0.35 3.90 -1.39 0.00 -1.26 -3.91 105.19 104.44 3pdz n GLY 33 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.28 1.92 0.28 -0.02 0.00 -1.26 -2.03 107.32 105.94 3pdz s GLY 34 Ca 0.00 -0.49 -0.05 0.00 0.00 0.00 0.00 44.72 44.19 3pdz s GLY 34 CO 0.00 -0.37 0.54 -1.50 0.00 0.00 0.00 173.10 171.78 3pdz s ILE 35 N -2.08 5.04 -0.22 0.90 -1.16 -1.25 -3.57 121.20 118.86 3pdz s ILE 35 Ca 0.45 0.02 -0.04 0.00 -0.51 0.00 0.00 60.65 60.57 3pdz s ILE 35 Cb -0.11 -3.73 0.08 0.00 0.61 0.00 0.00 42.46 39.30 3pdz s ILE 35 CO 0.29 -0.32 0.10 -0.31 -2.81 0.00 0.00 174.94 171.89 3pdz s TYR 36 N -2.07 0.37 0.52 3.50 1.51 -1.20 -2.78 117.35 117.19 3pdz s TYR 36 Ca 0.44 -0.62 -0.22 0.00 -1.01 0.00 0.00 57.07 55.66 3pdz s TYR 36 Cb -0.11 -0.84 -0.07 0.00 -0.11 0.00 0.00 41.96 40.84 3pdz s TYR 36 CO 0.30 -0.65 1.08 1.33 -1.11 0.00 0.00 175.55 176.50 3pdz n VAL 37 N 5.23 3.18 -0.04 0.71 0.24 -1.20 -3.14 118.33 123.32 3pdz n VAL 37 Ca -0.07 -0.50 -0.16 0.00 -2.04 0.00 0.00 64.34 61.58 3pdz n VAL 37 Cb 0.46 -1.29 -0.13 0.00 -1.47 0.00 0.00 33.84 31.40 3pdz n VAL 37 CO 0.00 0.00 0.00 0.50 -2.14 0.00 0.00 176.83 175.19 3pdz h LYS 38 N 1.17 0.08 -1.93 7.34 3.64 -1.45 2.39 116.57 127.81 3pdz h LYS 38 Ca -0.48 -0.14 0.26 0.00 -1.27 0.00 0.00 60.65 59.03 3pdz h LYS 38 Cb 1.34 0.05 -0.09 0.00 -0.41 0.00 0.00 32.23 33.12 3pdz h LYS 38 CO 0.55 1.07 0.71 0.00 -2.27 0.00 0.00 179.45 179.50 3pdz s ALA 39 N -2.28 -2.01 -0.38 5.00 0.00 -1.10 -4.33 121.76 116.67 3pdz s ALA 39 Ca -0.18 0.31 -0.16 0.00 0.00 0.00 0.00 51.96 51.93 3pdz s ALA 39 Cb -0.02 0.56 0.00 0.00 0.00 0.00 0.00 23.12 23.66 3pdz s ALA 39 CO 0.73 -1.07 0.40 0.14 0.00 0.00 0.00 175.76 175.96 3pdz s VAL 40 N -2.58 5.13 -0.23 0.00 -7.23 -1.26 -2.18 120.40 112.05 3pdz s VAL 40 Ca 0.16 -0.12 -0.29 0.00 -1.81 0.00 0.00 61.98 59.93 3pdz s VAL 40 Cb 0.01 -3.92 0.00 0.00 0.56 0.00 0.00 36.38 33.04 3pdz s VAL 40 CO -0.00 -0.23 1.11 -0.63 -0.31 0.00 0.00 175.10 175.03 3pdz s ILE 41 N 2.07 4.53 -0.42 -0.62 1.09 0.99 -4.90 121.20 123.93 3pdz s ILE 41 Ca 0.12 1.84 -0.06 0.00 -1.10 0.00 0.00 60.65 61.45 3pdz s ILE 41 Cb -0.17 -4.24 -0.05 0.00 -1.06 0.00 0.00 42.46 36.94 3pdz s ILE 41 CO 0.12 -0.22 1.55 -0.81 -0.10 0.00 0.00 174.94 175.48 3pdz n PRO 42 N 6.51 0.95 0.00 2.79 -0.04 -1.26 -3.10 135.00 140.85 3pdz n PRO 42 Ca 0.13 -1.00 0.00 0.00 -0.04 0.00 0.00 63.50 62.58 3pdz n PRO 42 Cb 0.46 -2.27 0.00 0.00 -0.04 0.00 0.00 33.50 31.65 3pdz n PRO 42 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 3pdz n GLN 43 N 4.97 0.00 -2.52 0.54 1.13 -1.26 -5.06 117.38 115.19 3pdz n GLN 43 Ca 0.24 0.00 -0.26 0.00 -1.94 0.00 0.00 57.00 55.04 3pdz n GLN 43 Cb 0.10 -0.11 0.03 0.00 0.11 0.00 0.00 30.24 30.37 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 -2.43 1.60 0.42 1.08 0.00 -1.18 -4.94 107.32 101.87 3pdz s GLY 44 Ca 0.00 -0.78 0.20 0.00 0.00 0.00 0.00 44.72 44.14 3pdz s GLY 44 CO 0.00 -0.52 1.56 0.00 0.00 0.00 0.00 173.10 174.14 3pdz h ALA 45 N -0.06 1.19 0.31 3.20 0.00 -1.33 -2.53 119.26 120.05 3pdz h ALA 45 Ca -0.45 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.44 3pdz h ALA 45 Cb 1.26 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.05 3pdz h ALA 45 CO 0.60 -0.19 -0.15 0.00 0.00 0.00 0.00 179.25 179.51 3pdz h ALA 46 N 1.40 -0.41 -0.94 0.00 0.00 -1.75 -2.82 119.26 114.73 3pdz h ALA 46 Ca 0.00 -0.16 0.07 0.00 0.00 0.00 0.00 54.91 54.83 3pdz h ALA 46 Cb 0.49 0.16 -0.07 0.00 0.00 0.00 0.00 17.79 18.38 3pdz h ALA 46 CO 0.00 -0.43 0.59 1.05 0.00 0.00 0.00 179.25 180.47 3pdz h GLU 47 N -1.03 1.02 0.01 0.00 -0.00 -1.62 1.04 114.58 113.99 3pdz h GLU 47 Ca -0.04 -0.06 -0.00 0.00 -0.00 0.00 0.00 59.36 59.26 3pdz h GLU 47 Cb 0.45 -0.23 -0.00 0.00 -0.00 0.00 0.00 28.75 28.97 3pdz h GLU 47 CO 0.07 0.67 -0.01 1.03 -0.00 0.00 0.00 179.01 180.77 3pdz h SER 48 N 1.05 -0.03 -0.69 3.06 0.87 -1.59 -2.90 113.55 113.32 3pdz h SER 48 Ca 0.42 0.00 -0.03 0.00 -1.23 0.00 0.00 61.79 60.95 3pdz h SER 48 Cb 0.22 0.01 -0.03 0.00 -0.44 0.00 0.00 62.40 62.16 3pdz h SER 48 CO -0.19 -0.01 0.31 0.44 -0.53 0.00 0.00 176.83 176.84 3pdz h ASP 49 N -0.02 0.94 -1.38 6.23 3.32 -1.43 -3.47 116.42 120.62 3pdz h ASP 49 Ca -0.00 -0.12 0.00 0.00 0.02 0.00 0.00 57.03 56.93 3pdz h ASP 49 Cb 0.02 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.32 3pdz h ASP 49 CO -0.00 0.82 0.00 0.61 -1.72 0.00 0.00 179.24 178.95 3pdz n GLY 50 N -1.01 0.73 0.07 2.75 0.00 0.36 -5.01 105.19 103.08 3pdz n GLY 50 Ca 0.07 -0.56 -0.09 0.00 0.00 0.00 0.00 46.02 45.43 3pdz n GLY 50 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 3pdz h ARG 51 N 0.00 -0.01 -7.37 1.61 9.65 -1.85 -3.47 114.38 112.94 3pdz h ARG 51 Ca 0.00 0.00 -0.49 0.00 -1.10 0.00 0.00 59.98 58.39 3pdz h ARG 51 Cb 0.95 0.00 0.07 0.00 -1.39 0.00 0.00 29.97 29.60 3pdz h ARG 51 CO 0.00 0.63 0.34 -1.50 2.80 0.00 0.00 179.97 182.24 3pdz s ILE 52 N -2.11 3.55 0.06 1.20 1.10 -1.26 -4.86 121.20 118.88 3pdz s ILE 52 Ca -0.13 0.34 -0.10 0.00 -0.51 0.00 0.00 60.65 60.25 3pdz s ILE 52 Cb -0.02 -3.47 0.00 0.00 0.15 0.00 0.00 42.46 39.12 3pdz s ILE 52 CO 0.46 -0.58 0.21 -1.00 -2.11 0.00 0.00 174.94 171.92 3pdz s HIS 53 N -3.25 0.06 0.10 3.50 3.76 -1.26 -4.94 115.29 113.26 3pdz s HIS 53 Ca 0.57 -0.36 -0.35 0.00 -0.15 0.00 0.00 55.06 54.77 3pdz s HIS 53 Cb -0.11 -0.02 -0.18 0.00 1.11 0.00 0.00 32.58 33.39 3pdz s HIS 53 CO 0.50 -0.49 0.95 1.63 -0.85 0.00 0.00 174.74 176.48 3pdz n LYS 54 N 0.36 0.32 -2.76 1.40 5.02 -1.26 -1.00 118.16 120.24 3pdz n LYS 54 Ca -0.17 0.11 -0.15 0.00 -2.02 0.00 0.00 58.31 56.08 3pdz n LYS 54 Cb 0.60 -1.48 -0.00 0.00 -0.02 0.00 0.00 35.03 34.13 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 1.80 -0.50 3.72 0.72 0.00 0.81 -4.81 105.19 106.93 3pdz n GLY 55 Ca 0.18 0.03 -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 -2.26 6.67 -1.06 1.61 1.01 -0.17 -4.41 116.67 118.05 3pdz s ASP 56 Ca 0.13 2.53 -0.20 0.00 0.71 0.00 0.00 52.55 55.73 3pdz s ASP 56 Cb -0.07 -2.59 0.09 0.00 1.01 0.00 0.00 42.92 41.36 3pdz s ASP 56 CO 0.17 -0.76 1.40 -0.13 0.21 0.00 0.00 175.17 176.06 3pdz s ARG 57 N 0.98 3.72 -0.28 8.23 0.52 -1.13 -3.24 118.95 127.75 3pdz s ARG 57 Ca 0.67 -1.62 -0.29 0.00 -0.52 0.00 0.00 55.73 53.97 3pdz s ARG 57 Cb -0.41 -5.23 0.01 0.00 0.52 0.00 0.00 34.95 29.84 3pdz s ARG 57 CO 0.32 -2.04 1.08 0.14 0.02 0.00 0.00 175.30 174.82 3pdz s VAL 58 N 3.79 4.55 -0.09 3.52 -7.23 -1.12 0.15 120.40 123.98 3pdz s VAL 58 Ca 0.43 1.83 0.14 0.00 -1.81 0.00 0.00 61.98 62.57 3pdz s VAL 58 Cb -0.01 -4.35 -0.20 0.00 0.56 0.00 0.00 36.38 32.38 3pdz s VAL 58 CO -0.06 -0.35 0.33 0.18 -0.31 0.00 0.00 175.10 174.90 3pdz n LEU 59 N 6.67 0.07 -3.78 1.32 4.77 -0.73 -3.75 117.00 121.57 3pdz n LEU 59 Ca 0.12 -0.06 -0.13 0.00 -0.03 0.00 0.00 56.01 55.91 3pdz n LEU 59 Cb 0.47 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.46 3pdz n LEU 59 CO 0.56 0.02 -0.01 0.00 -1.33 0.00 0.00 177.39 176.63 3pdz s ALA 60 N -2.87 -0.72 -0.33 -1.18 0.00 -0.41 0.18 121.76 116.43 3pdz s ALA 60 Ca -0.04 0.34 -0.02 0.00 0.00 0.00 0.00 51.96 52.25 3pdz s ALA 60 Cb 0.09 -0.01 0.12 0.00 0.00 0.00 0.00 23.12 23.33 3pdz s ALA 60 CO 0.57 -0.24 0.17 0.08 0.00 0.00 0.00 175.76 176.34 3pdz s VAL 61 N -1.12 0.14 -0.70 0.00 1.01 -1.00 -1.00 120.40 117.72 3pdz s VAL 61 Ca -0.12 -1.34 0.00 0.00 0.00 0.00 0.00 61.98 60.52 3pdz s VAL 61 Cb -0.05 -1.12 0.00 0.00 0.00 0.00 0.00 36.38 35.21 3pdz s VAL 61 CO 0.03 -0.87 0.00 0.59 0.00 0.00 0.00 175.10 174.86 3pdz n ASN 62 N 4.55 -4.28 0.00 3.32 5.03 0.79 -2.52 115.26 122.16 3pdz n ASN 62 Ca 0.04 0.16 0.00 0.00 0.87 0.00 0.00 54.58 55.65 3pdz n ASN 62 Cb 0.39 -2.36 0.00 0.00 -1.02 0.00 0.00 39.78 36.79 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 -1.54 0.92 3.45 7.41 0.00 -1.26 -5.07 105.19 109.10 3pdz n GLY 63 Ca -0.07 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.52 3pdz n GLY 63 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3pdz s VAL 64 N -2.00 4.85 0.33 1.61 0.11 -1.05 -5.03 120.40 119.22 3pdz s VAL 64 Ca 0.00 -0.45 -0.28 0.00 -2.93 0.00 0.00 61.98 58.32 3pdz s VAL 64 Cb 0.00 -4.31 -0.12 0.00 -1.53 0.00 0.00 36.38 30.42 3pdz s VAL 64 CO 0.00 -0.82 1.31 -0.24 -3.33 0.00 0.00 175.10 172.02 3pdz n SER 65 N 6.23 2.79 -0.01 3.54 2.88 -1.26 -2.38 113.62 125.41 3pdz n SER 65 Ca -0.06 1.20 0.05 0.00 -1.33 0.00 0.00 58.87 58.73 3pdz n SER 65 Cb 0.45 -1.48 -0.13 0.00 -0.75 0.00 0.00 64.21 62.30 3pdz n SER 65 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 175.04 173.70 3pdz n LEU 66 N 0.93 0.22 -4.46 2.46 -0.00 0.47 -4.90 117.00 111.71 3pdz n LEU 66 Ca 0.05 0.09 -0.45 0.00 -0.00 0.00 0.00 56.01 55.71 3pdz n LEU 66 Cb 0.36 0.11 -0.10 0.00 -0.00 0.00 0.00 43.42 43.78 3pdz n LEU 66 CO 0.62 0.11 2.03 1.21 -0.00 0.00 0.00 177.39 181.36 3pdz n GLU 67 N -2.50 0.43 0.00 1.96 2.13 -1.26 -2.82 120.64 118.58 3pdz n GLU 67 Ca -0.11 0.05 0.00 0.00 0.66 0.00 0.00 57.16 57.77 3pdz n GLU 67 Cb 0.73 -2.10 0.00 0.00 0.27 0.00 0.00 31.44 30.34 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 6.55 0.82 3.63 8.31 0.00 -1.22 -4.99 105.19 118.30 3pdz n GLY 68 Ca 0.53 -0.81 -0.06 0.00 0.00 0.00 0.00 46.02 45.68 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 -1.71 -2.07 1.03 4.61 0.00 -0.86 -5.00 121.76 117.75 3pdz s ALA 69 Ca 0.00 1.77 -0.04 0.00 0.00 0.00 0.00 51.96 53.69 3pdz s ALA 69 Cb 0.00 -1.47 0.05 0.00 0.00 0.00 0.00 23.12 21.71 3pdz s ALA 69 CO 0.00 -0.20 0.22 0.25 0.00 0.00 0.00 175.76 176.03 3pdz n THR 70 N 1.58 0.00 0.39 0.00 -2.24 -1.26 -4.08 114.28 108.66 3pdz n THR 70 Ca -0.10 -0.12 -0.17 0.00 -2.27 0.00 0.00 64.05 61.39 3pdz n THR 70 Cb 0.57 -1.29 -0.08 0.00 -2.10 0.00 0.00 70.33 67.42 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 -1.56 -0.91 -0.85 4.78 2.76 -1.65 -2.64 115.15 115.08 3pdz h HIS 71 Ca -0.08 -0.02 0.20 0.00 -2.20 0.00 0.00 60.37 58.27 3pdz h HIS 71 Cb 0.23 0.30 -0.06 0.00 1.55 0.00 0.00 27.41 29.44 3pdz h HIS 71 CO 0.00 -0.54 0.57 -0.22 -1.30 0.00 0.00 177.93 176.44 3pdz h LYS 72 N -1.13 0.32 0.11 5.26 3.64 -1.94 0.44 116.57 123.27 3pdz h LYS 72 Ca -0.10 -0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.26 3pdz h LYS 72 Cb 0.78 -0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 32.52 3pdz h LYS 72 CO 0.17 0.21 -0.08 1.96 -2.27 0.00 0.00 179.45 179.44 3pdz h GLN 73 N 0.33 -0.19 -0.35 1.90 4.20 -1.85 -1.32 115.11 117.85 3pdz h GLN 73 Ca 0.43 0.01 -0.07 0.00 0.06 0.00 0.00 58.65 59.09 3pdz h GLN 73 Cb 1.16 0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.97 3pdz h GLN 73 CO -0.13 -0.12 -0.04 0.00 -0.67 0.00 0.00 178.83 177.86 3pdz h ALA 74 N 0.69 0.47 -1.01 3.87 0.00 -0.68 -2.52 119.26 120.09 3pdz h ALA 74 Ca -0.00 -0.27 0.35 0.00 0.00 0.00 0.00 54.91 54.98 3pdz h ALA 74 Cb 0.17 -0.13 -0.16 0.00 0.00 0.00 0.00 17.79 17.68 3pdz h ALA 74 CO -0.00 0.28 0.57 -0.24 0.00 0.00 0.00 179.25 179.85 3pdz h VAL 75 N 0.44 0.21 -0.23 0.00 3.04 0.12 1.62 116.25 121.45 3pdz h VAL 75 Ca 0.09 -0.08 -0.05 0.00 -1.01 0.00 0.00 66.70 65.66 3pdz h VAL 75 Cb 0.52 -0.04 -0.01 0.00 -2.01 0.00 0.00 31.29 29.76 3pdz h VAL 75 CO 0.03 0.04 -0.05 -0.33 -1.01 0.00 0.00 177.57 176.25 3pdz h GLU 76 N 0.23 0.44 0.28 4.17 4.39 -0.83 -1.32 114.58 121.94 3pdz h GLU 76 Ca 0.77 -0.16 -0.01 0.00 0.34 0.00 0.00 59.36 60.29 3pdz h GLU 76 Cb 1.86 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 30.48 3pdz h GLU 76 CO -0.65 0.66 -0.13 1.79 -1.16 0.00 0.00 179.01 179.52 3pdz h THR 77 N 0.18 0.76 -0.41 1.13 1.35 0.23 1.29 112.91 117.43 3pdz h THR 77 Ca 0.06 -0.40 0.07 0.00 -0.55 0.00 0.00 66.41 65.59 3pdz h THR 77 Cb 0.50 0.99 -0.06 0.00 -1.73 0.00 0.00 68.15 67.84 3pdz h THR 77 CO 0.02 0.09 0.03 -0.07 -0.25 0.00 0.00 175.52 175.33 3pdz h LEU 78 N -0.59 -0.11 0.46 3.87 3.38 0.23 -2.95 115.31 119.60 3pdz h LEU 78 Ca -0.04 0.09 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 3pdz h LEU 78 Cb 0.43 0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.33 3pdz h LEU 78 CO 0.06 -0.02 -0.22 -0.09 0.09 0.00 0.00 178.44 178.26 3pdz h ARG 79 N 0.14 -0.59 -3.96 1.13 9.65 -1.19 -3.34 114.38 116.22 3pdz h ARG 79 Ca 0.20 0.04 -0.30 0.00 -1.10 0.00 0.00 59.98 58.82 3pdz h ARG 79 Cb 0.28 0.13 0.03 0.00 -1.39 0.00 0.00 29.97 29.02 3pdz h ARG 79 CO -0.31 -0.30 1.85 0.09 2.80 0.00 0.00 179.97 184.10 3pdz n ASN 80 N -5.21 2.39 0.00 -3.80 3.02 0.44 -4.40 115.26 107.70 3pdz n ASN 80 Ca -0.10 -2.27 0.00 0.00 -0.03 0.00 0.00 54.58 52.18 3pdz n ASN 80 Cb 0.29 -0.82 0.00 0.00 -0.61 0.00 0.00 39.78 38.65 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 5.05 0.00 0.00 3.41 -2.24 -1.24 -4.80 114.28 114.45 3pdz n THR 81 Ca 0.29 0.30 0.00 0.00 -2.27 0.00 0.00 64.05 62.37 3pdz n THR 81 Cb 0.15 -1.21 0.00 0.00 -2.10 0.00 0.00 70.33 67.17 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 1.97 1.39 0.00 3.38 0.00 -1.26 -4.86 105.19 105.81 3pdz n GLY 82 Ca 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 46.02 45.18 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 -4.22 1.61 10.64 -1.26 -4.60 117.38 119.55 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 -0.57 -0.06 0.00 -0.86 0.00 0.00 30.24 28.75 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 -0.29 3.83 -1.04 -0.39 1.01 -1.26 -2.82 120.40 119.44 3pdz s VAL 84 Ca 0.00 -1.69 -0.12 0.00 0.00 0.00 0.00 61.98 60.17 3pdz s VAL 84 Cb 0.00 -3.04 0.23 0.00 0.00 0.00 0.00 36.38 33.57 3pdz s VAL 84 CO 0.00 -0.34 1.07 -0.69 0.00 0.00 0.00 175.10 175.14 3pdz s VAL 85 N -2.21 5.66 -0.97 2.92 1.01 0.56 -4.62 120.40 122.74 3pdz s VAL 85 Ca 0.32 -2.90 -0.10 0.00 0.00 0.00 0.00 61.98 59.30 3pdz s VAL 85 Cb -0.07 -4.63 0.25 0.00 0.00 0.00 0.00 36.38 31.93 3pdz s VAL 85 CO 0.22 -1.23 0.93 -2.28 0.00 0.00 0.00 175.10 172.73 3pdz s HIS 86 N -0.14 4.03 -0.19 5.22 5.04 -1.25 -0.13 115.29 127.87 3pdz s HIS 86 Ca 0.29 -2.51 -0.08 0.00 -1.54 0.00 0.00 55.06 51.23 3pdz s HIS 86 Cb -0.09 -3.74 -0.04 0.00 0.04 0.00 0.00 32.58 28.76 3pdz s HIS 86 CO -0.07 -0.94 0.07 -0.51 -2.34 0.00 0.00 174.74 170.95 3pdz s LEU 87 N -0.76 3.77 -0.51 8.88 1.43 0.39 -0.15 118.68 131.73 3pdz s LEU 87 Ca 0.26 0.04 -0.14 0.00 -1.03 0.00 0.00 54.13 53.26 3pdz s LEU 87 Cb -0.10 -1.96 0.12 0.00 0.03 0.00 0.00 46.19 44.27 3pdz s LEU 87 CO -0.09 0.14 0.43 -0.76 0.23 0.00 0.00 176.35 176.30 3pdz s LEU 88 N 0.59 5.93 0.00 1.79 1.02 -0.17 0.25 118.68 128.09 3pdz s LEU 88 Ca 0.03 -1.76 0.00 0.00 0.02 0.00 0.00 54.13 52.43 3pdz s LEU 88 Cb -0.13 -2.14 0.00 0.00 0.02 0.00 0.00 46.19 43.94 3pdz s LEU 88 CO 0.01 -0.77 0.00 0.18 0.02 0.00 0.00 176.35 175.79 3pdz n LEU 89 N 5.13 0.00 -3.80 1.79 4.77 0.47 -1.28 117.00 124.08 3pdz n LEU 89 Ca -0.12 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.73 3pdz n LEU 89 Cb 0.41 0.00 -0.14 0.00 -2.33 0.00 0.00 43.42 41.36 3pdz n LEU 89 CO 0.49 -0.06 -0.27 -0.70 -1.33 0.00 0.00 177.39 175.52 3pdz s GLU 90 N 1.64 0.07 -0.65 3.23 2.12 0.12 -1.43 118.70 123.81 3pdz s GLU 90 Ca 0.00 0.20 -0.33 0.00 0.36 0.00 0.00 54.97 55.21 3pdz s GLU 90 Cb 0.00 -0.07 -0.15 0.00 0.26 0.00 0.00 34.13 34.17 3pdz s GLU 90 CO 0.00 -0.08 2.43 1.17 -0.54 0.00 0.00 175.26 178.24 3pdz n LYS 91 N 3.58 0.52 -1.75 4.30 3.00 -1.18 -2.82 118.16 123.81 3pdz n LYS 91 Ca -0.19 0.08 -0.34 0.00 -0.00 0.00 0.00 58.31 57.85 3pdz n LYS 91 Cb 0.56 -2.20 -0.06 0.00 0.00 0.00 0.00 35.03 33.33 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 6.53 1.63 3.66 3.14 0.00 -1.26 -4.67 105.19 114.22 3pdz n GLY 92 Ca 0.51 -0.92 -0.43 0.00 0.00 0.00 0.00 46.02 45.18 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 5.86 4.27 0.46 1.61 0.74 -1.26 -4.91 119.66 126.42 3pdz s GLN 93 Ca 0.64 1.32 -0.21 0.00 0.05 0.00 0.00 55.36 57.17 3pdz s GLN 93 Cb 0.05 -3.63 -0.10 0.00 1.10 0.00 0.00 33.01 30.43 3pdz s GLN 93 CO 0.13 -0.58 0.99 0.45 -0.55 0.00 0.00 175.29 175.73 3pdz s SER 94 N 1.20 6.67 0.58 6.67 0.15 -1.26 -4.92 113.70 122.79 3pdz s SER 94 Ca 0.44 1.80 0.29 0.00 0.70 0.00 0.00 55.95 59.18 3pdz s SER 94 Cb -0.15 -2.55 1.44 0.00 -1.71 0.00 0.00 66.02 63.05 3pdz s SER 94 CO 0.08 -0.55 1.86 -0.65 1.20 0.00 0.00 173.24 175.17 3pdz h PRO 95 N 1.75 0.00 -0.01 5.44 0.11 -2.04 -3.55 132.00 133.70 3pdz h PRO 95 Ca -0.49 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.62 3pdz h PRO 95 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 3pdz h PRO 95 CO 0.60 0.00 0.00 0.25 -0.21 0.00 0.00 178.00 178.64