#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3pdz n LYS 2 N 0.00 0.00 -1.73 -0.52 4.81 -1.26 -4.98 118.16 114.48 3pdz n LYS 2 Ca 0.00 0.00 -0.66 0.00 -0.87 0.00 0.00 58.31 56.78 3pdz n LYS 2 Cb 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 35.03 34.95 3pdz n LYS 2 CO 0.00 0.00 0.00 -2.30 1.17 0.00 0.00 177.40 176.27 3pdz n PRO 3 N -3.02 0.14 0.00 1.64 -0.02 -1.26 0.13 135.00 132.61 3pdz n PRO 3 Ca 0.00 0.05 0.00 0.00 -2.02 0.00 0.00 63.50 61.53 3pdz n PRO 3 Cb 0.00 -1.57 0.00 0.00 -0.02 0.00 0.00 33.50 31.91 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 3.87 2.87 3.77 -1.23 0.00 -1.26 -4.98 105.19 108.22 3pdz n GLY 4 Ca 0.30 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.53 6.14 0.44 1.61 1.11 0.35 -4.45 116.67 121.34 3pdz s ASP 5 Ca 0.00 2.93 -0.23 0.00 0.18 0.00 0.00 52.55 55.43 3pdz s ASP 5 Cb 0.00 -2.66 -0.08 0.00 1.07 0.00 0.00 42.92 41.25 3pdz s ASP 5 CO 0.00 -1.00 1.07 -0.63 1.18 0.00 0.00 175.17 175.78 3pdz s ILE 6 N -1.18 3.64 0.13 0.77 1.09 -1.26 -2.67 121.20 121.72 3pdz s ILE 6 Ca 0.57 1.17 -0.03 0.00 -1.10 0.00 0.00 60.65 61.26 3pdz s ILE 6 Cb -0.44 -3.56 -0.03 0.00 -1.06 0.00 0.00 42.46 37.36 3pdz s ILE 6 CO 0.58 -0.07 0.10 0.72 -0.10 0.00 0.00 174.94 176.17 3pdz s PHE 7 N -1.74 0.74 0.01 3.97 -0.12 -0.41 -4.87 117.98 115.56 3pdz s PHE 7 Ca 0.62 -1.12 0.04 0.00 -0.05 0.00 0.00 56.93 56.42 3pdz s PHE 7 Cb -0.21 -0.38 -0.01 0.00 -0.63 0.00 0.00 43.02 41.78 3pdz s PHE 7 CO 0.26 -0.56 -0.13 -1.83 -0.05 0.00 0.00 175.22 172.91 3pdz s GLU 8 N -4.02 1.00 -0.31 1.99 -1.05 -1.26 0.19 118.70 115.23 3pdz s GLU 8 Ca 0.22 -0.57 -0.11 0.00 -0.15 0.00 0.00 54.97 54.36 3pdz s GLU 8 Cb 0.07 -0.98 -0.03 0.00 -0.44 0.00 0.00 34.13 32.75 3pdz s GLU 8 CO 0.01 0.26 0.19 0.54 0.95 0.00 0.00 175.26 177.21 3pdz s VAL 9 N -0.51 5.06 -0.96 1.83 0.11 0.53 -4.92 120.40 121.53 3pdz s VAL 9 Ca 0.04 -0.14 -0.03 0.00 -2.93 0.00 0.00 61.98 58.92 3pdz s VAL 9 Cb -0.06 -3.51 0.27 0.00 -1.53 0.00 0.00 36.38 31.55 3pdz s VAL 9 CO 0.00 0.12 1.11 1.21 -3.33 0.00 0.00 175.10 174.21 3pdz n GLU 10 N 5.05 3.50 -2.54 1.54 4.07 -1.22 -0.52 120.64 130.52 3pdz n GLU 10 Ca -0.14 -4.54 -0.25 0.00 -0.06 0.00 0.00 57.16 52.17 3pdz n GLU 10 Cb 0.50 -2.45 0.03 0.00 -0.06 0.00 0.00 31.44 29.47 3pdz n GLU 10 CO 0.00 0.00 0.00 -1.17 -0.06 0.00 0.00 177.13 175.90 3pdz s LEU 11 N -2.11 3.29 -0.74 4.31 2.96 0.69 -4.84 118.68 122.23 3pdz s LEU 11 Ca 0.32 0.53 -0.18 0.00 -0.22 0.00 0.00 54.13 54.58 3pdz s LEU 11 Cb 0.01 -3.35 0.14 0.00 0.50 0.00 0.00 46.19 43.49 3pdz s LEU 11 CO -0.01 -1.04 0.83 0.00 -1.32 0.00 0.00 176.35 174.82 3pdz s ALA 12 N -2.89 3.58 0.53 5.97 0.00 -1.26 0.19 121.76 127.88 3pdz s ALA 12 Ca 0.53 -2.67 0.26 0.00 0.00 0.00 0.00 51.96 50.08 3pdz s ALA 12 Cb -0.10 -3.66 1.40 0.00 0.00 0.00 0.00 23.12 20.76 3pdz s ALA 12 CO 0.43 -2.50 1.99 -0.22 0.00 0.00 0.00 175.76 175.46 3pdz h LYS 13 N 8.72 0.00 -6.72 0.00 3.11 -1.69 -3.37 116.57 116.61 3pdz h LYS 13 Ca -0.07 0.00 -0.49 0.00 -2.81 0.00 0.00 60.65 57.28 3pdz h LYS 13 Cb 1.06 0.00 -0.03 0.00 -1.00 0.00 0.00 32.23 32.26 3pdz h LYS 13 CO 1.01 0.00 0.15 -0.80 -2.81 0.00 0.00 179.45 177.00 3pdz s ASN 14 N -6.18 6.95 0.00 4.20 0.01 0.59 -3.93 114.94 116.58 3pdz s ASN 14 Ca -0.05 1.43 0.00 0.00 -0.71 0.00 0.00 52.86 53.53 3pdz s ASN 14 Cb 0.20 -2.43 0.00 0.00 0.41 0.00 0.00 41.25 39.43 3pdz s ASN 14 CO 0.73 -0.12 0.00 -0.67 -1.51 0.00 0.00 177.10 175.52 3pdz n ASP 15 N 0.08 0.00 -3.65 -1.22 2.03 -1.26 -4.89 116.55 107.64 3pdz n ASP 15 Ca 0.02 0.00 -0.15 0.00 0.52 0.00 0.00 54.79 55.18 3pdz n ASP 15 Cb 0.52 0.00 -0.08 0.00 -0.72 0.00 0.00 41.12 40.84 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 0.03 -0.51 0.26 1.67 0.01 -1.25 -5.15 114.94 110.00 3pdz s ASN 16 Ca 0.00 0.74 0.00 0.00 -0.71 0.00 0.00 52.86 52.89 3pdz s ASN 16 Cb 0.00 0.75 0.00 0.00 0.41 0.00 0.00 41.25 42.41 3pdz s ASN 16 CO 0.00 -0.38 0.00 -1.20 -1.51 0.00 0.00 177.10 174.01 3pdz n SER 17 N 1.84 0.00 -2.05 -1.22 7.64 -1.26 -4.32 113.62 114.25 3pdz n SER 17 Ca -0.17 -0.38 -0.01 0.00 1.01 0.00 0.00 58.87 59.32 3pdz n SER 17 Cb 0.56 0.00 0.01 0.00 -1.01 0.00 0.00 64.21 63.77 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 -1.13 -3.43 7.99 -1.26 -2.60 117.00 116.57 3pdz n LEU 18 Ca 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 56.01 55.90 3pdz n LEU 18 Cb 0.00 -0.03 -0.05 0.00 -0.11 0.00 0.00 43.42 43.24 3pdz n LEU 18 CO 0.00 -0.53 0.35 0.61 -1.51 0.00 0.00 177.39 176.32 3pdz n GLY 19 N 4.76 0.56 3.52 -0.72 0.00 -1.26 -3.38 105.19 108.68 3pdz n GLY 19 Ca 0.00 -0.02 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 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 0.01 3.33 -0.57 -0.61 2.07 -1.26 -0.82 121.20 123.34 3pdz s ILE 20 Ca 0.01 -0.62 -0.18 0.00 -1.41 0.00 0.00 60.65 58.45 3pdz s ILE 20 Cb 0.04 -2.33 0.11 0.00 0.13 0.00 0.00 42.46 40.41 3pdz s ILE 20 CO -0.01 0.59 0.64 -0.55 -1.91 0.00 0.00 174.94 173.70 3pdz s SER 21 N -0.74 6.18 0.21 4.50 0.15 -1.07 -4.89 113.70 118.05 3pdz s SER 21 Ca 0.11 -1.52 -0.05 0.00 0.70 0.00 0.00 55.95 55.19 3pdz s SER 21 Cb -0.11 -2.27 -0.06 0.00 -1.71 0.00 0.00 66.02 61.87 3pdz s SER 21 CO 0.01 -1.03 0.47 0.68 1.20 0.00 0.00 173.24 174.57 3pdz s VAL 22 N 2.37 5.08 0.34 4.45 -7.23 -1.26 -1.60 120.40 122.54 3pdz s VAL 22 Ca 0.09 0.08 -0.05 0.00 -1.81 0.00 0.00 61.98 60.30 3pdz s VAL 22 Cb -0.26 -3.67 0.01 0.00 0.56 0.00 0.00 36.38 33.02 3pdz s VAL 22 CO 0.05 -0.12 0.50 0.28 -0.31 0.00 0.00 175.10 175.50 3pdz s THR 23 N -1.85 0.00 0.00 5.32 -1.32 -1.19 -4.76 115.64 111.84 3pdz s THR 23 Ca 0.43 -1.53 0.00 0.00 -1.21 0.00 0.00 61.69 59.38 3pdz s THR 23 Cb -0.11 -2.62 0.00 0.00 -1.51 0.00 0.00 72.50 68.26 3pdz s THR 23 CO 0.26 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 173.28 3pdz n GLY 24 N -0.54 1.80 5.00 6.08 0.00 -1.26 -3.17 105.19 113.10 3pdz n GLY 24 Ca -0.00 -0.48 0.00 0.00 0.00 0.00 0.00 46.02 45.54 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 0.15 1.80 -0.02 0.00 -1.22 -2.28 105.19 103.62 3pdz n GLY 25 Ca 0.00 -0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.77 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 -1.12 1.61 0.24 -1.26 -3.87 118.33 114.67 3pdz n VAL 26 Ca 0.00 -0.27 -0.33 0.00 -2.04 0.00 0.00 64.34 61.70 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 1.16 6.03 0.06 -1.34 6.94 -1.25 -3.73 115.26 123.13 3pdz n ASN 27 Ca 0.08 -2.52 0.00 0.00 -0.02 0.00 0.00 54.58 52.12 3pdz n ASN 27 Cb 0.17 -1.34 0.00 0.00 -2.36 0.00 0.00 39.78 36.25 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 4.26 0.00 0.09 5.53 -1.04 -1.26 -4.93 114.28 116.93 3pdz n THR 28 Ca 0.59 0.00 -0.02 0.00 -2.04 0.00 0.00 64.05 62.58 3pdz n THR 28 Cb 0.23 -0.06 0.22 0.00 -1.82 0.00 0.00 70.33 68.90 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 0.25 -3.44 8.00 0.87 -1.92 -3.45 113.55 113.87 3pdz h SER 29 Ca 0.00 -0.11 -0.13 0.00 -1.23 0.00 0.00 61.79 60.32 3pdz h SER 29 Cb 0.00 -0.07 0.03 0.00 -0.44 0.00 0.00 62.40 61.92 3pdz h SER 29 CO 0.00 0.64 0.06 1.33 -0.53 0.00 0.00 176.83 178.34 3pdz n VAL 30 N -4.02 0.00 0.33 2.23 0.24 -1.24 -5.03 118.33 110.83 3pdz n VAL 30 Ca -0.01 -0.40 -0.13 0.00 -2.04 0.00 0.00 64.34 61.76 3pdz n VAL 30 Cb 0.48 -1.45 -0.06 0.00 -1.47 0.00 0.00 33.84 31.33 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 -0.82 0.00 7.34 2.47 -1.87 -3.45 114.38 118.05 3pdz h ARG 31 Ca -0.11 0.06 0.00 0.00 -1.26 0.00 0.00 59.98 58.67 3pdz h ARG 31 Cb 0.35 0.19 0.00 0.00 -1.65 0.00 0.00 29.97 28.86 3pdz h ARG 31 CO 0.10 -0.54 -0.19 0.72 0.56 0.00 0.00 179.97 180.62 3pdz n HIS 32 N -4.46 0.00 -1.61 3.04 8.25 -1.26 -4.88 115.22 114.30 3pdz n HIS 32 Ca -0.11 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.34 3pdz n HIS 32 Cb 0.33 0.39 -0.02 0.00 1.12 0.00 0.00 29.99 31.82 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 1.78 0.14 3.89 -1.41 0.00 -1.26 -3.84 105.19 104.48 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 -0.27 1.92 0.25 -0.02 0.00 -1.25 -1.95 107.32 105.99 3pdz s GLY 34 Ca 0.00 -0.39 -0.04 0.00 0.00 0.00 0.00 44.72 44.29 3pdz s GLY 34 CO 0.00 -0.24 0.50 -1.50 0.00 0.00 0.00 173.10 171.86 3pdz s ILE 35 N -2.19 5.08 -0.22 0.90 2.07 -1.25 -3.42 121.20 122.17 3pdz s ILE 35 Ca 0.47 -0.02 -0.04 0.00 -1.41 0.00 0.00 60.65 59.65 3pdz s ILE 35 Cb -0.11 -3.71 0.07 0.00 0.13 0.00 0.00 42.46 38.85 3pdz s ILE 35 CO 0.30 -0.23 0.09 -0.31 -1.91 0.00 0.00 174.94 172.88 3pdz s TYR 36 N -1.97 0.50 0.48 3.50 1.51 -1.19 -2.63 117.35 117.55 3pdz s TYR 36 Ca 0.43 -0.69 -0.23 0.00 -1.01 0.00 0.00 57.07 55.57 3pdz s TYR 36 Cb -0.11 -0.89 -0.08 0.00 -0.11 0.00 0.00 41.96 40.77 3pdz s TYR 36 CO 0.28 -0.65 1.11 1.33 -1.11 0.00 0.00 175.55 176.51 3pdz n VAL 37 N 5.20 2.96 -0.02 0.71 0.24 -1.20 -3.16 118.33 123.06 3pdz n VAL 37 Ca -0.07 -0.50 -0.17 0.00 -2.04 0.00 0.00 64.34 61.57 3pdz n VAL 37 Cb 0.46 -1.32 -0.14 0.00 -1.47 0.00 0.00 33.84 31.37 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 1.39 0.13 -1.80 7.34 3.64 -1.58 2.34 116.57 128.03 3pdz h LYS 38 Ca -0.47 -0.23 0.27 0.00 -1.27 0.00 0.00 60.65 58.95 3pdz h LYS 38 Cb 1.33 0.08 -0.10 0.00 -0.41 0.00 0.00 32.23 33.13 3pdz h LYS 38 CO 0.56 1.11 0.70 0.00 -2.27 0.00 0.00 179.45 179.55 3pdz s ALA 39 N -2.31 -2.02 -0.40 5.00 0.00 -1.17 -4.34 121.76 116.52 3pdz s ALA 39 Ca -0.17 0.45 -0.16 0.00 0.00 0.00 0.00 51.96 52.08 3pdz s ALA 39 Cb -0.01 0.48 0.01 0.00 0.00 0.00 0.00 23.12 23.60 3pdz s ALA 39 CO 0.75 -1.05 0.40 0.14 0.00 0.00 0.00 175.76 176.00 3pdz s VAL 40 N -2.71 5.12 -0.46 0.00 -7.23 -1.26 -2.60 120.40 111.26 3pdz s VAL 40 Ca 0.14 -0.24 -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 33.02 3pdz s VAL 40 CO -0.01 -0.31 1.21 -0.63 -0.31 0.00 0.00 175.10 175.05 3pdz s ILE 41 N 2.07 4.12 -0.18 -0.62 1.09 -0.00 -4.78 121.20 122.89 3pdz s ILE 41 Ca 0.11 1.14 -0.25 0.00 -1.10 0.00 0.00 60.65 60.55 3pdz s ILE 41 Cb -0.17 -4.50 -0.28 0.00 -1.06 0.00 0.00 42.46 36.45 3pdz s ILE 41 CO 0.13 -0.95 1.61 -2.65 -0.10 0.00 0.00 174.94 172.97 3pdz n PRO 42 N 7.92 0.37 0.06 2.79 -0.02 -1.26 -2.97 135.00 141.89 3pdz n PRO 42 Ca 0.13 -1.13 0.00 0.00 -2.02 0.00 0.00 63.50 60.49 3pdz n PRO 42 Cb 0.49 -2.53 0.00 0.00 -0.02 0.00 0.00 33.50 31.44 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 7.34 0.00 -2.92 -0.52 1.13 -1.26 -4.94 117.38 116.21 3pdz n GLN 43 Ca 0.42 0.00 -0.29 0.00 -1.94 0.00 0.00 57.00 55.19 3pdz n GLN 43 Cb 0.36 0.00 -0.02 0.00 0.11 0.00 0.00 30.24 30.69 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 -2.99 1.82 0.45 1.08 0.00 -1.16 -4.85 107.32 101.68 3pdz s GLY 44 Ca 0.00 -0.35 0.02 0.00 0.00 0.00 0.00 44.72 44.39 3pdz s GLY 44 CO 0.00 -0.18 0.90 0.00 0.00 0.00 0.00 173.10 173.82 3pdz h ALA 45 N 1.12 1.64 -0.53 3.20 0.00 -1.51 -2.19 119.26 121.01 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 1.19 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.98 3pdz h ALA 45 CO 0.64 -0.64 0.00 0.00 0.00 0.00 0.00 179.25 179.24 3pdz n ALA 46 N -1.37 -0.17 -0.36 0.00 0.00 -1.26 -1.80 120.51 115.54 3pdz n ALA 46 Ca -0.00 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 3pdz n ALA 46 Cb 0.80 0.00 0.16 0.00 0.00 0.00 0.00 19.45 20.41 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 1.19 0.23 0.00 4.57 -1.53 1.04 114.58 120.07 3pdz h GLU 47 Ca 0.00 -0.07 -0.00 0.00 -1.18 0.00 0.00 59.36 58.10 3pdz h GLU 47 Cb 0.00 -0.27 -0.02 0.00 -0.16 0.00 0.00 28.75 28.31 3pdz h GLU 47 CO 0.00 0.79 -0.29 0.77 -1.18 0.00 0.00 179.01 179.10 3pdz h SER 48 N 1.22 -0.80 -0.48 1.04 0.02 -1.57 -2.76 113.55 110.22 3pdz h SER 48 Ca 0.40 0.07 -0.07 0.00 -0.84 0.00 0.00 61.79 61.36 3pdz h SER 48 Cb 0.05 0.27 -0.02 0.00 0.14 0.00 0.00 62.40 62.85 3pdz h SER 48 CO -0.14 -0.36 0.06 0.44 -1.14 0.00 0.00 176.83 175.70 3pdz h ASP 49 N -0.53 0.83 -0.76 3.07 5.19 -1.19 -3.47 116.42 119.57 3pdz h ASP 49 Ca -0.03 -0.19 0.00 0.00 -0.62 0.00 0.00 57.03 56.20 3pdz h ASP 49 Cb 0.47 -0.22 0.00 0.00 0.18 0.00 0.00 39.33 39.76 3pdz h ASP 49 CO -0.07 0.86 0.00 0.61 -3.12 0.00 0.00 179.24 177.52 3pdz n GLY 50 N -0.69 0.88 0.07 2.75 0.00 0.36 -5.01 105.19 103.55 3pdz n GLY 50 Ca 0.03 -0.66 -0.09 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 0.00 -7.29 1.61 2.47 -1.82 -3.47 114.38 105.88 3pdz h ARG 51 Ca 0.00 0.00 -0.51 0.00 -1.26 0.00 0.00 59.98 58.21 3pdz h ARG 51 Cb 0.92 0.00 0.05 0.00 -1.65 0.00 0.00 29.97 29.29 3pdz h ARG 51 CO 0.00 0.55 0.37 -1.50 0.56 0.00 0.00 179.97 179.95 3pdz s ILE 52 N -2.01 4.73 0.05 2.04 1.10 -1.26 -4.87 121.20 120.98 3pdz s ILE 52 Ca -0.13 0.80 -0.02 0.00 -0.51 0.00 0.00 60.65 60.78 3pdz s ILE 52 Cb -0.00 -3.86 -0.03 0.00 0.15 0.00 0.00 42.46 38.71 3pdz s ILE 52 CO 0.39 -1.08 -0.01 -1.00 -2.11 0.00 0.00 174.94 171.13 3pdz s HIS 53 N -3.09 0.47 0.13 3.50 3.76 -1.26 -4.87 115.29 113.92 3pdz s HIS 53 Ca 0.54 -0.99 -0.34 0.00 -0.15 0.00 0.00 55.06 54.12 3pdz s HIS 53 Cb -0.11 -0.35 -0.17 0.00 1.11 0.00 0.00 32.58 33.06 3pdz s HIS 53 CO 0.52 -0.39 0.99 1.63 -0.85 0.00 0.00 174.74 176.64 3pdz n LYS 54 N 0.17 0.57 -2.68 1.40 5.02 -1.26 -1.26 118.16 120.12 3pdz n LYS 54 Ca -0.15 0.20 -0.14 0.00 -2.02 0.00 0.00 58.31 56.21 3pdz n LYS 54 Cb 0.61 -1.59 -0.00 0.00 -0.02 0.00 0.00 35.03 34.02 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 -0.50 3.72 0.72 0.00 0.79 -4.81 105.19 106.97 3pdz n GLY 55 Ca 0.17 0.02 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.20 6.67 -1.05 1.61 1.01 -0.39 -4.42 116.67 117.90 3pdz s ASP 56 Ca 0.10 2.52 -0.21 0.00 0.71 0.00 0.00 52.55 55.67 3pdz s ASP 56 Cb -0.05 -2.59 0.07 0.00 1.01 0.00 0.00 42.92 41.36 3pdz s ASP 56 CO 0.12 -0.76 1.43 -0.13 0.21 0.00 0.00 175.17 176.04 3pdz s ARG 57 N 1.06 3.66 -0.42 8.23 0.52 -1.15 -3.24 118.95 127.61 3pdz s ARG 57 Ca 0.68 -1.40 -0.29 0.00 -0.52 0.00 0.00 55.73 54.19 3pdz s ARG 57 Cb -0.41 -5.29 0.02 0.00 0.52 0.00 0.00 34.95 29.79 3pdz s ARG 57 CO 0.31 -2.12 1.15 0.14 0.02 0.00 0.00 175.30 174.80 3pdz s VAL 58 N 4.34 4.26 -0.32 3.52 -7.23 -1.08 -0.16 120.40 123.73 3pdz s VAL 58 Ca 0.44 1.34 0.14 0.00 -1.81 0.00 0.00 61.98 62.09 3pdz s VAL 58 Cb -0.00 -4.51 -0.18 0.00 0.56 0.00 0.00 36.38 32.25 3pdz s VAL 58 CO -0.07 -0.83 0.43 0.18 -0.31 0.00 0.00 175.10 174.50 3pdz n LEU 59 N 7.66 0.31 -3.79 1.32 7.99 -1.14 -3.75 117.00 125.60 3pdz n LEU 59 Ca 0.12 -0.24 -0.13 0.00 -0.01 0.00 0.00 56.01 55.75 3pdz n LEU 59 Cb 0.48 0.00 -0.10 0.00 -0.11 0.00 0.00 43.42 43.69 3pdz n LEU 59 CO 0.68 0.08 -0.05 0.00 -1.51 0.00 0.00 177.39 176.59 3pdz s ALA 60 N -2.62 -0.66 -0.25 -1.18 0.00 0.01 0.17 121.76 117.22 3pdz s ALA 60 Ca -0.00 0.44 -0.04 0.00 0.00 0.00 0.00 51.96 52.36 3pdz s ALA 60 Cb 0.09 -0.15 0.09 0.00 0.00 0.00 0.00 23.12 23.15 3pdz s ALA 60 CO 0.56 -0.20 0.11 0.08 0.00 0.00 0.00 175.76 176.32 3pdz s VAL 61 N -0.70 0.05 -1.08 0.00 1.01 -0.85 -0.73 120.40 118.09 3pdz s VAL 61 Ca -0.08 -0.63 0.00 0.00 0.00 0.00 0.00 61.98 61.27 3pdz s VAL 61 Cb -0.04 -0.93 0.00 0.00 0.00 0.00 0.00 36.38 35.41 3pdz s VAL 61 CO 0.02 -0.56 0.00 0.59 0.00 0.00 0.00 175.10 175.15 3pdz n ASN 62 N 5.21 -5.03 0.00 3.32 5.03 0.27 -1.49 115.26 122.57 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 -0.67 0.89 3.48 7.41 0.00 -1.26 -5.06 105.19 109.99 3pdz n GLY 63 Ca -0.10 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.49 3pdz n GLY 63 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3pdz s VAL 64 N -2.00 4.90 0.09 1.61 0.11 -0.56 -5.02 120.40 119.53 3pdz s VAL 64 Ca 0.00 -0.21 -0.32 0.00 -2.93 0.00 0.00 61.98 58.52 3pdz s VAL 64 Cb 0.00 -4.21 -0.11 0.00 -1.53 0.00 0.00 36.38 30.54 3pdz s VAL 64 CO 0.00 -0.64 1.84 -1.20 -3.33 0.00 0.00 175.10 171.77 3pdz n SER 65 N 6.09 3.90 0.10 3.54 7.64 -1.26 -2.00 113.62 131.63 3pdz n SER 65 Ca -0.05 0.98 0.12 0.00 1.01 0.00 0.00 58.87 60.93 3pdz n SER 65 Cb 0.47 -1.51 0.05 0.00 -1.01 0.00 0.00 64.21 62.21 3pdz n SER 65 CO 0.00 0.00 0.00 -0.07 -3.01 0.00 0.00 175.04 171.96 3pdz h LEU 66 N 8.64 0.00 -8.23 -3.43 3.38 0.14 -3.46 115.31 112.35 3pdz h LEU 66 Ca -0.47 -0.06 -0.53 0.00 0.09 0.00 0.00 57.88 56.91 3pdz h LEU 66 Cb 1.23 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.93 3pdz h LEU 66 CO 0.94 0.03 1.66 1.21 0.09 0.00 0.00 178.44 182.37 3pdz n GLU 67 N -2.56 0.40 0.00 1.13 2.13 -1.25 -3.19 120.64 117.30 3pdz n GLU 67 Ca 0.01 0.03 0.00 0.00 0.66 0.00 0.00 57.16 57.86 3pdz n GLU 67 Cb 0.52 -2.14 0.00 0.00 0.27 0.00 0.00 31.44 30.09 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 6.45 0.71 3.61 8.31 0.00 -1.23 -5.00 105.19 118.02 3pdz n GLY 68 Ca 0.55 -0.76 -0.03 0.00 0.00 0.00 0.00 46.02 45.78 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 -1.13 -2.03 0.52 4.61 0.00 -0.83 -5.00 121.76 117.91 3pdz s ALA 69 Ca 0.00 1.06 0.00 0.00 0.00 0.00 0.00 51.96 53.02 3pdz s ALA 69 Cb 0.00 0.20 0.07 0.00 0.00 0.00 0.00 23.12 23.39 3pdz s ALA 69 CO 0.00 -0.80 0.47 0.25 0.00 0.00 0.00 175.76 175.68 3pdz n THR 70 N -0.28 0.00 0.40 0.00 -2.24 -1.26 -4.07 114.28 106.83 3pdz n THR 70 Ca -0.04 -0.77 -0.16 0.00 -2.27 0.00 0.00 64.05 60.80 3pdz n THR 70 Cb 0.60 -1.11 -0.07 0.00 -2.10 0.00 0.00 70.33 67.65 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 -0.43 -0.95 -0.88 4.78 2.76 -1.64 -0.66 115.15 118.13 3pdz h HIS 71 Ca -0.16 -0.02 0.18 0.00 -2.20 0.00 0.00 60.37 58.17 3pdz h HIS 71 Cb 0.59 0.31 -0.07 0.00 1.55 0.00 0.00 27.41 29.80 3pdz h HIS 71 CO 0.00 -0.59 0.57 -0.22 -1.30 0.00 0.00 177.93 176.39 3pdz h LYS 72 N -1.09 0.48 -0.12 5.26 3.64 -1.94 0.62 116.57 123.42 3pdz h LYS 72 Ca -0.10 -0.03 0.01 0.00 -1.27 0.00 0.00 60.65 59.25 3pdz h LYS 72 Cb 0.79 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.49 3pdz h LYS 72 CO 0.17 0.32 0.07 0.37 -2.27 0.00 0.00 179.45 178.11 3pdz h GLN 73 N 0.49 0.14 -0.19 1.90 4.15 -1.85 -0.89 115.11 118.85 3pdz h GLN 73 Ca 0.45 -0.01 -0.04 0.00 0.77 0.00 0.00 58.65 59.83 3pdz h GLN 73 Cb 0.99 -0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.64 3pdz h GLN 73 CO -0.18 0.09 -0.03 0.00 -1.93 0.00 0.00 178.83 176.78 3pdz h ALA 74 N 1.06 0.26 -1.02 3.38 0.00 0.69 -2.47 119.26 121.15 3pdz h ALA 74 Ca 0.05 -0.23 0.37 0.00 0.00 0.00 0.00 54.91 55.10 3pdz h ALA 74 Cb -0.00 -0.07 -0.16 0.00 0.00 0.00 0.00 17.79 17.56 3pdz h ALA 74 CO -0.03 0.00 0.58 -0.24 0.00 0.00 0.00 179.25 179.56 3pdz h VAL 75 N 0.08 0.16 -0.20 0.00 3.04 0.46 1.52 116.25 121.31 3pdz h VAL 75 Ca 0.05 -0.06 -0.04 0.00 -1.01 0.00 0.00 66.70 65.64 3pdz h VAL 75 Cb 0.45 -0.02 -0.01 0.00 -2.01 0.00 0.00 31.29 29.70 3pdz h VAL 75 CO 0.01 0.03 -0.04 -0.33 -1.01 0.00 0.00 177.57 176.23 3pdz h GLU 76 N 0.17 0.38 0.30 4.17 5.08 -0.73 -1.73 114.58 122.23 3pdz h GLU 76 Ca 0.79 -0.14 -0.01 0.00 -1.00 0.00 0.00 59.36 58.99 3pdz h GLU 76 Cb 1.98 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 31.21 3pdz h GLU 76 CO -0.66 0.63 -0.15 1.79 -1.00 0.00 0.00 179.01 179.62 3pdz h THR 77 N 0.11 0.73 -0.55 1.13 1.35 0.23 1.14 112.91 117.05 3pdz h THR 77 Ca 0.05 -0.38 0.09 0.00 -0.55 0.00 0.00 66.41 65.63 3pdz h THR 77 Cb 0.48 0.93 -0.07 0.00 -1.73 0.00 0.00 68.15 67.76 3pdz h THR 77 CO 0.02 0.08 0.14 -0.07 -0.25 0.00 0.00 175.52 175.44 3pdz h LEU 78 N -0.61 0.07 0.44 3.87 3.38 -0.39 -2.81 115.31 119.25 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 0.44 0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.30 3pdz h LEU 78 CO 0.07 0.06 -0.21 -0.09 0.09 0.00 0.00 178.44 178.36 3pdz h ARG 79 N 0.29 -0.56 -3.85 1.13 2.43 -1.23 -3.34 114.38 109.25 3pdz h ARG 79 Ca 0.28 0.04 -0.27 0.00 -0.81 0.00 0.00 59.98 59.22 3pdz h ARG 79 Cb 0.37 0.13 0.02 0.00 -0.42 0.00 0.00 29.97 30.07 3pdz h ARG 79 CO -0.33 -0.27 1.89 0.09 -1.51 0.00 0.00 179.97 179.84 3pdz n ASN 80 N -5.19 2.57 -0.01 -3.80 3.02 0.39 -4.36 115.26 107.88 3pdz n ASN 80 Ca -0.09 -2.24 -0.01 0.00 -0.03 0.00 0.00 54.58 52.20 3pdz n ASN 80 Cb 0.29 -0.83 -0.00 0.00 -0.61 0.00 0.00 39.78 38.62 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 4.85 0.23 0.00 3.41 -2.24 -1.24 -4.83 114.28 114.46 3pdz n THR 81 Ca 0.28 0.45 0.00 0.00 -2.27 0.00 0.00 64.05 62.51 3pdz n THR 81 Cb 0.12 -1.64 0.00 0.00 -2.10 0.00 0.00 70.33 66.72 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 1.60 1.34 0.00 3.38 0.00 -1.26 -4.87 105.19 105.37 3pdz n GLY 82 Ca -0.02 -0.95 0.00 0.00 0.00 0.00 0.00 46.02 45.06 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 -0.00 -1.26 -4.07 117.38 109.45 3pdz n GLN 83 Ca 0.00 0.05 -0.23 0.00 -0.00 0.00 0.00 57.00 56.82 3pdz n GLN 83 Cb 0.00 -0.91 -0.06 0.00 -0.00 0.00 0.00 30.24 29.26 3pdz n GLN 83 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 3pdz s VAL 84 N -0.90 3.88 -1.11 -0.39 1.01 -1.26 -0.30 120.40 121.34 3pdz s VAL 84 Ca 0.00 -1.66 -0.11 0.00 0.00 0.00 0.00 61.98 60.22 3pdz s VAL 84 Cb 0.00 -3.07 0.25 0.00 0.00 0.00 0.00 36.38 33.56 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 -2.19 5.78 -1.06 2.92 1.01 0.51 -4.51 120.40 122.86 3pdz s VAL 85 Ca 0.32 -3.18 -0.11 0.00 0.00 0.00 0.00 61.98 59.01 3pdz s VAL 85 Cb -0.07 -4.66 0.24 0.00 0.00 0.00 0.00 36.38 31.89 3pdz s VAL 85 CO 0.22 -1.26 1.09 -2.28 0.00 0.00 0.00 175.10 172.86 3pdz s HIS 86 N -0.56 4.00 -0.28 5.22 5.04 -1.25 -0.23 115.29 127.23 3pdz s HIS 86 Ca 0.32 -2.40 -0.10 0.00 -1.54 0.00 0.00 55.06 51.34 3pdz s HIS 86 Cb -0.09 -3.93 -0.04 0.00 0.04 0.00 0.00 32.58 28.56 3pdz s HIS 86 CO -0.07 -1.05 0.17 -0.51 -2.34 0.00 0.00 174.74 170.94 3pdz s LEU 87 N -0.34 3.94 -0.57 8.88 1.43 0.32 0.95 118.68 133.29 3pdz s LEU 87 Ca 0.30 -0.07 -0.18 0.00 -1.03 0.00 0.00 54.13 53.14 3pdz s LEU 87 Cb -0.09 -2.08 0.10 0.00 0.03 0.00 0.00 46.19 44.15 3pdz s LEU 87 CO -0.07 -0.06 0.64 -0.76 0.23 0.00 0.00 176.35 176.33 3pdz s LEU 88 N 1.73 5.54 0.00 1.79 1.02 0.09 0.20 118.68 129.04 3pdz s LEU 88 Ca 0.07 -1.46 0.00 0.00 0.02 0.00 0.00 54.13 52.76 3pdz s LEU 88 Cb -0.16 -2.29 0.00 0.00 0.02 0.00 0.00 46.19 43.76 3pdz s LEU 88 CO 0.10 -1.02 0.00 0.18 0.02 0.00 0.00 176.35 175.62 3pdz n LEU 89 N 6.04 0.00 -3.89 1.79 4.77 0.50 -0.81 117.00 125.40 3pdz n LEU 89 Ca -0.10 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.75 3pdz n LEU 89 Cb 0.42 0.00 -0.14 0.00 -2.33 0.00 0.00 43.42 41.37 3pdz n LEU 89 CO 0.57 -0.03 -0.37 -0.70 -1.33 0.00 0.00 177.39 175.52 3pdz s GLU 90 N 2.06 0.12 -0.47 3.23 2.12 0.77 -1.29 118.70 125.24 3pdz s GLU 90 Ca 0.00 -0.05 -0.33 0.00 0.36 0.00 0.00 54.97 54.95 3pdz s GLU 90 Cb 0.00 -0.11 -0.12 0.00 0.26 0.00 0.00 34.13 34.16 3pdz s GLU 90 CO 0.00 0.03 2.31 1.17 -0.54 0.00 0.00 175.26 178.23 3pdz n LYS 91 N 3.06 0.93 -2.17 4.30 3.00 -1.09 -2.92 118.16 123.26 3pdz n LYS 91 Ca -0.12 0.20 -0.37 0.00 -0.00 0.00 0.00 58.31 58.01 3pdz n LYS 91 Cb 0.59 -2.52 -0.00 0.00 0.00 0.00 0.00 35.03 33.11 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 8.49 2.81 -0.19 3.14 0.00 -1.26 -4.52 107.32 115.79 3pdz s GLY 92 Ca 1.11 1.02 -0.23 0.00 0.00 0.00 0.00 44.72 46.61 3pdz s GLY 92 CO 0.45 1.49 0.75 1.62 0.00 0.00 0.00 173.10 177.41 3pdz s GLN 93 N -2.68 4.25 0.26 2.90 0.74 -1.26 -5.00 119.66 118.87 3pdz s GLN 93 Ca 0.64 0.85 -0.29 0.00 0.05 0.00 0.00 55.36 56.60 3pdz s GLN 93 Cb -0.31 -3.58 -0.09 0.00 1.10 0.00 0.00 33.01 30.12 3pdz s GLN 93 CO 0.38 -0.31 1.02 -1.12 -0.55 0.00 0.00 175.29 174.70 3pdz s SER 94 N 1.19 7.45 0.08 6.67 0.01 -1.26 -4.99 113.70 122.85 3pdz s SER 94 Ca 0.34 2.09 -0.31 0.00 1.31 0.00 0.00 55.95 59.38 3pdz s SER 94 Cb -0.16 -2.62 -0.14 0.00 0.21 0.00 0.00 66.02 63.31 3pdz s SER 94 CO 0.11 0.00 1.49 -0.65 0.41 0.00 0.00 173.24 174.60 3pdz h PRO 95 N 3.93 -0.77 -0.01 12.44 0.11 -2.01 -3.56 132.00 142.13 3pdz h PRO 95 Ca -0.46 0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.70 3pdz h PRO 95 Cb 1.21 0.18 0.00 0.00 0.11 0.00 0.00 31.00 32.49 3pdz h PRO 95 CO 0.67 -0.51 0.00 2.41 -0.21 0.00 0.00 178.00 180.36