#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 0.65 0.00 -0.52 1.02 -1.26 -5.17 119.74 114.46 3pdz s LYS 2 Ca 0.00 -0.59 0.00 0.00 0.02 0.00 0.00 55.97 55.40 3pdz s LYS 2 Cb 0.00 0.27 0.00 0.00 -0.52 0.00 0.00 37.83 37.58 3pdz s LYS 2 CO 0.00 -0.18 0.00 -0.35 -0.92 0.00 0.00 175.35 173.90 3pdz n PRO 3 N 0.82 0.63 0.00 -1.68 -0.04 -1.26 -4.47 135.00 129.00 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 0.58 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.04 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 1.37 3.08 3.75 0.55 0.00 -1.26 -5.01 105.19 107.68 3pdz n GLY 4 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.43 6.47 -0.11 1.61 1.01 -1.26 -4.81 116.67 119.15 3pdz s ASP 5 Ca 0.00 2.87 -0.04 0.00 0.71 0.00 0.00 52.55 56.09 3pdz s ASP 5 Cb 0.00 -2.64 -0.04 0.00 1.01 0.00 0.00 42.92 41.26 3pdz s ASP 5 CO 0.00 -0.83 0.05 -0.63 0.21 0.00 0.00 175.17 173.97 3pdz s ILE 6 N -0.25 4.74 -0.01 0.77 1.09 -1.26 -0.19 121.20 126.08 3pdz s ILE 6 Ca 0.60 -0.08 -0.02 0.00 -1.10 0.00 0.00 60.65 60.04 3pdz s ILE 6 Cb -0.45 -3.04 -0.00 0.00 -1.06 0.00 0.00 42.46 37.91 3pdz s ILE 6 CO 0.49 0.59 0.05 0.72 -0.10 0.00 0.00 174.94 176.70 3pdz s PHE 7 N -0.75 0.02 -0.03 3.97 -0.12 -0.74 -4.90 117.98 115.43 3pdz s PHE 7 Ca 0.12 -0.02 0.02 0.00 -0.05 0.00 0.00 56.93 56.99 3pdz s PHE 7 Cb -0.12 -0.03 -0.03 0.00 -0.63 0.00 0.00 43.02 42.21 3pdz s PHE 7 CO 0.03 -0.10 -0.05 -1.83 -0.05 0.00 0.00 175.22 173.21 3pdz s GLU 8 N -0.49 2.69 -0.34 1.99 1.03 -1.26 0.47 118.70 122.79 3pdz s GLU 8 Ca -0.06 -0.62 -0.12 0.00 0.03 0.00 0.00 54.97 54.21 3pdz s GLU 8 Cb -0.04 -2.58 -0.01 0.00 -0.80 0.00 0.00 34.13 30.70 3pdz s GLU 8 CO 0.00 0.64 0.22 0.54 -1.33 0.00 0.00 175.26 175.32 3pdz s VAL 9 N -0.93 5.04 -0.96 1.83 0.11 0.55 -4.91 120.40 121.13 3pdz s VAL 9 Ca 0.15 -0.33 -0.02 0.00 -2.93 0.00 0.00 61.98 58.85 3pdz s VAL 9 Cb -0.11 -3.61 0.29 0.00 -1.53 0.00 0.00 36.38 31.42 3pdz s VAL 9 CO 0.05 -0.01 1.22 1.21 -3.33 0.00 0.00 175.10 174.24 3pdz n GLU 10 N 5.07 3.79 -2.50 1.54 2.13 -1.22 -0.34 120.64 129.11 3pdz n GLU 10 Ca -0.13 -4.58 -0.25 0.00 0.66 0.00 0.00 57.16 52.86 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 -2.52 3.26 -0.76 4.31 2.96 0.11 -4.85 118.68 121.18 3pdz s LEU 11 Ca 0.33 0.55 -0.17 0.00 -0.22 0.00 0.00 54.13 54.61 3pdz s LEU 11 Cb 0.06 -3.37 0.15 0.00 0.50 0.00 0.00 46.19 43.52 3pdz s LEU 11 CO 0.05 -1.07 0.85 0.00 -1.32 0.00 0.00 176.35 174.86 3pdz s ALA 12 N -2.92 3.59 0.55 5.97 0.00 -1.26 0.18 121.76 127.86 3pdz s ALA 12 Ca 0.54 -2.70 0.27 0.00 0.00 0.00 0.00 51.96 50.06 3pdz s ALA 12 Cb -0.10 -3.68 1.44 0.00 0.00 0.00 0.00 23.12 20.78 3pdz s ALA 12 CO 0.43 -2.52 1.98 -0.22 0.00 0.00 0.00 175.76 175.43 3pdz h LYS 13 N 8.68 0.00 -6.66 0.00 3.11 -1.71 -3.36 116.57 116.63 3pdz h LYS 13 Ca -0.05 0.00 -0.50 0.00 -2.81 0.00 0.00 60.65 57.29 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 1.00 0.00 0.14 -0.80 -2.81 0.00 0.00 179.45 176.99 3pdz s ASN 14 N -5.96 7.03 0.00 4.20 0.01 0.49 -3.82 114.94 116.89 3pdz s ASN 14 Ca -0.05 1.45 0.00 0.00 -0.71 0.00 0.00 52.86 53.56 3pdz s ASN 14 Cb 0.19 -2.44 0.00 0.00 0.41 0.00 0.00 41.25 39.41 3pdz s ASN 14 CO 0.69 -0.04 0.00 0.47 -1.51 0.00 0.00 177.10 176.71 3pdz n ASP 15 N 0.44 0.00 -3.64 -1.22 8.00 -1.26 -4.89 116.55 113.98 3pdz n ASP 15 Ca -0.00 0.00 -0.10 0.00 0.71 0.00 0.00 54.79 55.40 3pdz n ASP 15 Cb 0.51 0.00 -0.07 0.00 -0.02 0.00 0.00 41.12 41.54 3pdz n ASP 15 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 3pdz s ASN 16 N -0.64 -0.57 0.23 -2.24 2.20 -1.25 -5.15 114.94 107.52 3pdz s ASN 16 Ca 0.00 1.07 0.00 0.00 -0.94 0.00 0.00 52.86 52.99 3pdz s ASN 16 Cb 0.00 1.11 0.00 0.00 -2.00 0.00 0.00 41.25 40.36 3pdz s ASN 16 CO 0.00 -0.18 0.00 -1.20 -2.94 0.00 0.00 177.10 172.78 3pdz n SER 17 N 2.63 0.00 -2.64 3.54 7.64 -1.26 -4.29 113.62 119.24 3pdz n SER 17 Ca -0.14 -0.33 -0.06 0.00 1.01 0.00 0.00 58.87 59.35 3pdz n SER 17 Cb 0.56 0.00 0.03 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 -2.52 -3.43 7.99 -1.26 -2.34 117.00 115.43 3pdz n LEU 18 Ca 0.00 -0.53 -0.02 0.00 -0.01 0.00 0.00 56.01 55.45 3pdz n LEU 18 Cb 0.00 -0.17 0.11 0.00 -0.11 0.00 0.00 43.42 43.26 3pdz n LEU 18 CO 0.00 -0.63 0.60 0.61 -1.51 0.00 0.00 177.39 176.47 3pdz n GLY 19 N 3.05 1.83 3.55 -0.72 0.00 -1.26 -3.67 105.19 107.97 3pdz n GLY 19 Ca 0.04 -0.15 -0.32 0.00 0.00 0.00 0.00 46.02 45.59 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 3.39 -0.56 -0.61 2.07 -1.26 -0.56 121.20 123.78 3pdz s ILE 20 Ca 0.08 -0.91 -0.18 0.00 -1.41 0.00 0.00 60.65 58.23 3pdz s ILE 20 Cb 0.40 -2.47 0.10 0.00 0.13 0.00 0.00 42.46 40.63 3pdz s ILE 20 CO -0.12 0.37 0.63 -0.94 -1.91 0.00 0.00 174.94 172.96 3pdz s SER 21 N -1.46 6.19 0.10 4.50 1.04 -0.54 -4.85 113.70 118.67 3pdz s SER 21 Ca 0.17 -1.39 -0.10 0.00 0.48 0.00 0.00 55.95 55.10 3pdz s SER 21 Cb -0.11 -2.27 -0.06 0.00 0.10 0.00 0.00 66.02 63.68 3pdz s SER 21 CO 0.07 -0.99 0.42 0.68 0.98 0.00 0.00 173.24 174.40 3pdz s VAL 22 N 2.39 5.07 0.28 5.02 -7.23 -1.26 0.10 120.40 124.77 3pdz s VAL 22 Ca 0.10 0.46 -0.02 0.00 -1.81 0.00 0.00 61.98 60.71 3pdz s VAL 22 Cb -0.24 -3.65 0.01 0.00 0.56 0.00 0.00 36.38 33.06 3pdz s VAL 22 CO 0.07 0.25 0.41 1.07 -0.31 0.00 0.00 175.10 176.59 3pdz n THR 23 N 0.80 0.00 0.00 5.32 5.66 -1.20 -4.73 114.28 120.13 3pdz n THR 23 Ca -0.07 -1.37 0.00 0.00 -3.05 0.00 0.00 64.05 59.56 3pdz n THR 23 Cb 0.52 0.87 0.00 0.00 -1.55 0.00 0.00 70.33 70.17 3pdz n THR 23 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3pdz n GLY 24 N -0.46 2.45 5.00 1.09 0.00 -1.26 -3.21 105.19 108.80 3pdz n GLY 24 Ca -0.00 -0.32 0.00 0.00 0.00 0.00 0.00 46.02 45.70 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 0.23 1.00 -0.02 0.00 -1.23 -2.38 105.19 102.79 3pdz n GLY 25 Ca 0.00 -0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.88 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 0.47 -1.07 1.61 0.24 -1.26 -4.00 118.33 114.31 3pdz n VAL 26 Ca 0.00 -0.15 -0.24 0.00 -2.04 0.00 0.00 64.34 61.91 3pdz n VAL 26 Cb 0.00 0.00 -0.09 0.00 -1.47 0.00 0.00 33.84 32.28 3pdz n VAL 26 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 3pdz n ASN 27 N 0.63 6.59 0.13 -1.34 2.85 -1.26 -3.57 115.26 119.29 3pdz n ASN 27 Ca 0.05 -2.47 0.00 0.00 -0.11 0.00 0.00 54.58 52.05 3pdz n ASN 27 Cb 0.09 -1.40 0.00 0.00 1.24 0.00 0.00 39.78 39.71 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -2.11 0.00 0.00 177.26 175.56 3pdz n THR 28 N 3.16 0.00 -0.01 -0.44 -1.04 -1.26 -4.94 114.28 109.75 3pdz n THR 28 Ca 0.57 0.00 -0.13 0.00 -2.04 0.00 0.00 64.05 62.46 3pdz n THR 28 Cb 0.50 -0.12 -0.10 0.00 -1.82 0.00 0.00 70.33 68.80 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 0.00 -3.83 8.00 0.87 -1.92 -3.46 113.55 113.22 3pdz h SER 29 Ca 0.00 -0.44 -0.31 0.00 -1.23 0.00 0.00 61.79 59.81 3pdz h SER 29 Cb 0.00 -0.00 0.10 0.00 -0.44 0.00 0.00 62.40 62.06 3pdz h SER 29 CO 0.00 0.44 0.22 1.33 -0.53 0.00 0.00 176.83 178.29 3pdz n VAL 30 N -4.88 0.00 -3.10 2.23 0.24 -1.23 -5.03 118.33 106.56 3pdz n VAL 30 Ca -0.08 -0.82 -0.40 0.00 -2.04 0.00 0.00 64.34 60.99 3pdz n VAL 30 Cb 0.23 -1.44 -0.06 0.00 -1.47 0.00 0.00 33.84 31.10 3pdz n VAL 30 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3pdz s ARG 31 N -4.74 4.17 2.27 7.34 1.70 -1.26 -4.78 118.95 123.64 3pdz s ARG 31 Ca 0.50 0.61 0.00 0.00 -0.47 0.00 0.00 55.73 56.37 3pdz s ARG 31 Cb -0.02 -3.61 0.00 0.00 -0.57 0.00 0.00 34.95 30.75 3pdz s ARG 31 CO 0.34 -0.33 0.00 0.72 -1.08 0.00 0.00 175.30 174.96 3pdz n HIS 32 N 5.37 0.00 -1.85 5.89 8.25 -1.26 -2.82 115.22 128.80 3pdz n HIS 32 Ca -0.01 0.00 -0.04 0.00 -0.26 0.00 0.00 57.72 57.41 3pdz n HIS 32 Cb 0.49 0.00 -0.04 0.00 1.12 0.00 0.00 29.99 31.56 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 0.00 0.36 3.84 -1.41 0.00 -1.26 -4.00 105.19 102.72 3pdz n GLY 33 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.60 2.37 0.26 -0.02 0.00 -1.13 -2.84 107.32 105.36 3pdz s GLY 34 Ca 0.00 0.11 -0.10 0.00 0.00 0.00 0.00 44.72 44.74 3pdz s GLY 34 CO 0.00 0.35 0.59 -1.50 0.00 0.00 0.00 173.10 172.53 3pdz s ILE 35 N -1.97 4.90 -0.20 0.90 -1.16 -1.24 -3.58 121.20 118.85 3pdz s ILE 35 Ca 0.54 0.48 -0.03 0.00 -0.51 0.00 0.00 60.65 61.13 3pdz s ILE 35 Cb -0.11 -3.64 0.07 0.00 0.61 0.00 0.00 42.46 39.39 3pdz s ILE 35 CO 0.17 -0.15 0.06 -0.31 -2.81 0.00 0.00 174.94 171.91 3pdz s TYR 36 N -1.91 0.76 0.73 3.50 1.51 -1.20 -2.84 117.35 117.91 3pdz s TYR 36 Ca 0.48 -0.75 -0.16 0.00 -1.01 0.00 0.00 57.07 55.63 3pdz s TYR 36 Cb -0.11 -0.96 0.00 0.00 -0.11 0.00 0.00 41.96 40.78 3pdz s TYR 36 CO 0.23 -0.62 0.85 1.33 -1.11 0.00 0.00 175.55 176.23 3pdz n VAL 37 N 5.12 2.38 -0.03 0.71 0.24 -1.20 -3.22 118.33 122.33 3pdz n VAL 37 Ca -0.08 -0.36 -0.21 0.00 -2.04 0.00 0.00 64.34 61.66 3pdz n VAL 37 Cb 0.47 -1.00 -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 0.50 -2.14 0.00 0.00 176.83 175.19 3pdz h LYS 38 N -0.38 0.15 -1.77 7.34 3.11 -0.63 1.36 116.57 125.76 3pdz h LYS 38 Ca -0.47 -0.25 0.27 0.00 -2.81 0.00 0.00 60.65 57.39 3pdz h LYS 38 Cb 1.33 0.09 -0.11 0.00 -1.00 0.00 0.00 32.23 32.55 3pdz h LYS 38 CO 0.45 1.12 0.70 0.00 -2.81 0.00 0.00 179.45 178.92 3pdz s ALA 39 N -2.42 -2.03 -0.42 5.00 0.00 -0.95 -4.39 121.76 116.56 3pdz s ALA 39 Ca -0.22 0.55 -0.17 0.00 0.00 0.00 0.00 51.96 52.11 3pdz s ALA 39 Cb 0.04 0.44 0.02 0.00 0.00 0.00 0.00 23.12 23.62 3pdz s ALA 39 CO 0.71 -1.02 0.44 0.14 0.00 0.00 0.00 175.76 176.03 3pdz s VAL 40 N -2.73 5.08 -0.25 0.00 -7.23 -1.26 -1.47 120.40 112.54 3pdz s VAL 40 Ca 0.13 -0.36 -0.29 0.00 -1.81 0.00 0.00 61.98 59.65 3pdz s VAL 40 Cb 0.02 -4.05 0.01 0.00 0.56 0.00 0.00 36.38 32.92 3pdz s VAL 40 CO -0.02 -0.43 1.13 -0.63 -0.31 0.00 0.00 175.10 174.84 3pdz s ILE 41 N 2.14 4.48 -0.36 -0.62 1.09 0.27 -4.89 121.20 123.30 3pdz s ILE 41 Ca 0.12 1.75 -0.06 0.00 -1.10 0.00 0.00 60.65 61.36 3pdz s ILE 41 Cb -0.17 -4.24 -0.06 0.00 -1.06 0.00 0.00 42.46 36.92 3pdz s ILE 41 CO 0.13 -0.28 1.49 -0.81 -0.10 0.00 0.00 174.94 175.37 3pdz n PRO 42 N 6.65 0.80 0.00 2.79 -0.04 -1.26 -3.14 135.00 140.81 3pdz n PRO 42 Ca 0.13 -0.96 0.00 0.00 -0.04 0.00 0.00 63.50 62.63 3pdz n PRO 42 Cb 0.46 -2.26 0.00 0.00 -0.04 0.00 0.00 33.50 31.66 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 5.14 0.00 -2.43 0.54 6.02 -1.26 -5.06 117.38 120.33 3pdz n GLN 43 Ca 0.23 0.00 -0.25 0.00 -0.01 0.00 0.00 57.00 56.97 3pdz n GLN 43 Cb 0.11 -0.08 0.04 0.00 1.02 0.00 0.00 30.24 31.33 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 -3.02 1.67 0.23 1.08 0.00 -1.19 -4.94 107.32 101.15 3pdz s GLY 44 Ca 0.00 -0.94 0.13 0.00 0.00 0.00 0.00 44.72 43.91 3pdz s GLY 44 CO 0.00 -0.62 1.34 0.00 0.00 0.00 0.00 173.10 173.82 3pdz n ALA 45 N -2.61 0.86 0.15 3.20 0.00 -0.99 -2.39 120.51 118.73 3pdz n ALA 45 Ca 0.06 0.12 -0.09 0.00 0.00 0.00 0.00 53.44 53.53 3pdz n ALA 45 Cb 0.59 -1.02 -0.05 0.00 0.00 0.00 0.00 19.45 18.97 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 1.66 -0.45 -0.83 0.00 0.00 -1.79 -2.77 119.26 115.07 3pdz h ALA 46 Ca 0.00 -0.15 0.06 0.00 0.00 0.00 0.00 54.91 54.81 3pdz h ALA 46 Cb 0.23 0.18 -0.06 0.00 0.00 0.00 0.00 17.79 18.14 3pdz h ALA 46 CO 0.00 -0.46 0.52 1.05 0.00 0.00 0.00 179.25 180.36 3pdz h GLU 47 N -1.05 0.92 0.00 0.00 -0.00 -1.64 0.86 114.58 113.67 3pdz h GLU 47 Ca -0.05 -0.06 0.00 0.00 -0.00 0.00 0.00 59.36 59.26 3pdz h GLU 47 Cb 0.45 -0.21 0.00 0.00 -0.00 0.00 0.00 28.75 28.99 3pdz h GLU 47 CO 0.08 0.61 0.00 0.45 -0.00 0.00 0.00 179.01 180.15 3pdz n SER 48 N -4.63 0.00 -0.35 3.06 2.88 -1.14 -2.56 113.62 110.89 3pdz n SER 48 Ca 0.12 0.94 0.00 0.00 -1.33 0.00 0.00 58.87 58.59 3pdz n SER 48 Cb 0.16 -0.44 0.14 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 1.00 -0.91 -3.46 5.19 -1.47 -3.47 116.42 113.31 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 -0.22 0.00 0.00 0.18 0.00 0.00 39.33 39.29 3pdz h ASP 49 CO 0.00 0.67 0.00 0.61 -3.12 0.00 0.00 179.24 177.40 3pdz n GLY 50 N -1.35 0.94 0.05 2.75 0.00 0.30 -5.01 105.19 102.86 3pdz n GLY 50 Ca 0.13 -0.66 -0.01 0.00 0.00 0.00 0.00 46.02 45.48 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 -6.89 1.61 2.47 -1.85 -3.46 114.38 106.25 3pdz h ARG 51 Ca 0.00 0.00 -0.47 0.00 -1.26 0.00 0.00 59.98 58.25 3pdz h ARG 51 Cb 0.95 0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 29.25 3pdz h ARG 51 CO 0.00 0.07 0.31 -1.50 0.56 0.00 0.00 179.97 179.41 3pdz s ILE 52 N -1.60 4.32 0.17 2.04 1.10 -1.26 -4.93 121.20 121.03 3pdz s ILE 52 Ca -0.01 1.64 -0.01 0.00 -0.51 0.00 0.00 60.65 61.76 3pdz s ILE 52 Cb -0.00 -3.86 -0.04 0.00 0.15 0.00 0.00 42.46 38.70 3pdz s ILE 52 CO 0.05 0.01 0.08 -1.00 -2.11 0.00 0.00 174.94 171.97 3pdz s HIS 53 N -1.78 1.03 0.06 3.50 3.76 -1.26 -4.83 115.29 115.77 3pdz s HIS 53 Ca 0.53 -1.28 -0.37 0.00 -0.15 0.00 0.00 55.06 53.79 3pdz s HIS 53 Cb -0.15 -0.54 -0.19 0.00 1.11 0.00 0.00 32.58 32.80 3pdz s HIS 53 CO 0.20 -0.54 0.93 1.17 -0.85 0.00 0.00 174.74 175.65 3pdz n LYS 54 N -0.19 0.04 -3.47 1.40 4.81 -1.26 -1.06 118.16 118.42 3pdz n LYS 54 Ca -0.02 0.01 -0.25 0.00 -0.87 0.00 0.00 58.31 57.18 3pdz n LYS 54 Cb 0.65 -1.38 -0.00 0.00 0.02 0.00 0.00 35.03 34.31 3pdz n LYS 54 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3pdz n GLY 55 N 1.66 -0.48 3.73 3.14 0.00 0.47 -4.80 105.19 108.90 3pdz n GLY 55 Ca 0.19 0.10 -0.42 0.00 0.00 0.00 0.00 46.02 45.90 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 -2.81 6.66 -1.28 1.61 -1.08 -0.23 -3.99 116.67 115.55 3pdz s ASP 56 Ca 0.45 2.59 -0.15 0.00 -0.52 0.00 0.00 52.55 54.92 3pdz s ASP 56 Cb -0.24 -2.61 0.12 0.00 -1.46 0.00 0.00 42.92 38.74 3pdz s ASP 56 CO 0.55 -0.74 1.71 -1.14 0.52 0.00 0.00 175.17 176.07 3pdz n ARG 57 N 3.21 3.28 -2.60 4.34 0.63 -0.87 -3.27 116.66 121.39 3pdz n ARG 57 Ca 0.10 -3.45 -0.43 0.00 -0.92 0.00 0.00 57.85 53.15 3pdz n ARG 57 Cb 0.40 -3.21 -0.02 0.00 0.45 0.00 0.00 32.46 30.08 3pdz n ARG 57 CO 0.00 0.00 0.00 0.14 -2.51 0.00 0.00 177.63 175.26 3pdz s VAL 58 N 2.50 4.41 -0.38 5.15 -7.23 -1.13 0.13 120.40 123.85 3pdz s VAL 58 Ca 0.47 1.61 0.14 0.00 -1.81 0.00 0.00 61.98 62.38 3pdz s VAL 58 Cb 0.04 -4.39 -0.17 0.00 0.56 0.00 0.00 36.38 32.41 3pdz s VAL 58 CO 0.02 -0.53 0.46 0.18 -0.31 0.00 0.00 175.10 174.92 3pdz n LEU 59 N 7.09 0.37 -3.81 1.32 4.77 -1.01 -3.70 117.00 122.04 3pdz n LEU 59 Ca 0.12 -0.29 -0.12 0.00 -0.03 0.00 0.00 56.01 55.69 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 0.61 0.09 -0.06 0.00 -1.33 0.00 0.00 177.39 176.71 3pdz s ALA 60 N -2.55 -0.60 -0.27 -1.18 0.00 -0.32 0.12 121.76 116.96 3pdz s ALA 60 Ca 0.01 0.14 -0.04 0.00 0.00 0.00 0.00 51.96 52.07 3pdz s ALA 60 Cb 0.10 0.09 0.09 0.00 0.00 0.00 0.00 23.12 23.40 3pdz s ALA 60 CO 0.56 -0.24 0.12 0.08 0.00 0.00 0.00 175.76 176.28 3pdz s VAL 61 N -1.34 0.03 -0.92 0.00 1.01 -0.84 -1.65 120.40 116.69 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 -0.99 0.00 0.00 0.00 0.00 0.00 36.38 35.33 3pdz s VAL 61 CO 0.03 -0.65 0.00 0.59 0.00 0.00 0.00 175.10 175.07 3pdz n ASN 62 N 5.21 -5.05 0.00 3.32 5.03 0.15 -1.61 115.26 122.31 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 -3.32 0.00 0.00 -1.02 0.00 0.00 39.78 35.88 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 -0.58 0.92 3.49 7.41 0.00 -1.26 -5.07 105.19 110.09 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 4.91 0.32 1.61 0.11 -0.63 -5.03 120.40 119.68 3pdz s VAL 64 Ca 0.00 -0.19 -0.29 0.00 -2.93 0.00 0.00 61.98 58.57 3pdz s VAL 64 Cb 0.00 -4.19 -0.12 0.00 -1.53 0.00 0.00 36.38 30.54 3pdz s VAL 64 CO 0.00 -0.62 1.41 -1.20 -3.33 0.00 0.00 175.10 171.37 3pdz n SER 65 N 6.06 3.19 -0.01 3.54 7.64 -1.26 -1.99 113.62 130.79 3pdz n SER 65 Ca -0.05 1.19 0.05 0.00 1.01 0.00 0.00 58.87 61.07 3pdz n SER 65 Cb 0.47 -1.52 -0.14 0.00 -1.01 0.00 0.00 64.21 62.01 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 1.26 0.20 -4.46 -3.43 -0.00 0.33 -4.91 117.00 105.98 3pdz n LEU 66 Ca 0.06 0.08 -0.45 0.00 -0.00 0.00 0.00 56.01 55.70 3pdz n LEU 66 Cb 0.36 0.12 -0.10 0.00 -0.00 0.00 0.00 43.42 43.80 3pdz n LEU 66 CO 0.63 0.12 2.00 1.21 -0.00 0.00 0.00 177.39 181.35 3pdz n GLU 67 N -2.50 0.53 0.00 1.96 2.13 -1.26 -2.82 120.64 118.69 3pdz n GLU 67 Ca -0.11 0.08 0.00 0.00 0.66 0.00 0.00 57.16 57.79 3pdz n GLU 67 Cb 0.74 -2.21 0.00 0.00 0.27 0.00 0.00 31.44 30.24 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 6.53 0.69 3.62 8.31 0.00 -1.25 -4.96 105.19 118.13 3pdz n GLY 68 Ca 0.51 -0.40 -0.07 0.00 0.00 0.00 0.00 46.02 46.07 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 -0.84 -2.04 1.04 4.61 0.00 -1.13 -5.00 121.76 118.41 3pdz s ALA 69 Ca 0.00 1.74 -0.05 0.00 0.00 0.00 0.00 51.96 53.65 3pdz s ALA 69 Cb 0.00 -1.23 0.07 0.00 0.00 0.00 0.00 23.12 21.96 3pdz s ALA 69 CO 0.00 -0.24 0.28 0.25 0.00 0.00 0.00 175.76 176.04 3pdz n THR 70 N 1.04 0.00 0.30 0.00 -2.24 -1.26 -4.19 114.28 107.93 3pdz n THR 70 Ca -0.08 -0.15 -0.15 0.00 -2.27 0.00 0.00 64.05 61.40 3pdz n THR 70 Cb 0.58 -1.30 -0.08 0.00 -2.10 0.00 0.00 70.33 67.43 3pdz n THR 70 CO 0.00 0.00 0.00 -0.74 -0.57 0.00 0.00 175.07 173.76 3pdz h HIS 71 N -1.61 -0.73 -0.82 4.78 2.76 -1.65 -2.67 115.15 115.20 3pdz h HIS 71 Ca -0.10 -0.02 0.20 0.00 -2.20 0.00 0.00 60.37 58.26 3pdz h HIS 71 Cb 0.29 0.24 -0.05 0.00 1.55 0.00 0.00 27.41 29.44 3pdz h HIS 71 CO 0.00 -0.40 0.56 -0.22 -1.30 0.00 0.00 177.93 176.58 3pdz h LYS 72 N -1.05 0.24 -0.13 5.26 3.64 -1.94 0.38 116.57 122.97 3pdz h LYS 72 Ca -0.08 -0.01 0.01 0.00 -1.27 0.00 0.00 60.65 59.29 3pdz h LYS 72 Cb 0.66 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.42 3pdz h LYS 72 CO 0.13 0.16 0.07 1.96 -2.27 0.00 0.00 179.45 179.50 3pdz h GLN 73 N 0.25 0.14 -0.33 1.90 4.20 -1.86 -1.13 115.11 118.29 3pdz h GLN 73 Ca 0.41 -0.01 -0.07 0.00 0.06 0.00 0.00 58.65 59.05 3pdz h GLN 73 Cb 1.23 -0.03 -0.01 0.00 0.30 0.00 0.00 27.48 28.97 3pdz h GLN 73 CO -0.10 0.09 -0.06 0.00 -0.67 0.00 0.00 178.83 178.09 3pdz h ALA 74 N 1.06 0.45 -1.04 3.87 0.00 -0.41 -2.42 119.26 120.77 3pdz h ALA 74 Ca 0.05 -0.28 0.35 0.00 0.00 0.00 0.00 54.91 55.03 3pdz h ALA 74 Cb 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 17.79 17.53 3pdz h ALA 74 CO -0.03 0.27 0.61 -0.24 0.00 0.00 0.00 179.25 179.85 3pdz h VAL 75 N 0.40 0.25 -0.26 0.00 3.04 0.02 1.63 116.25 121.33 3pdz h VAL 75 Ca 0.08 -0.09 -0.05 0.00 -1.01 0.00 0.00 66.70 65.63 3pdz h VAL 75 Cb 0.55 -0.03 -0.01 0.00 -2.01 0.00 0.00 31.29 29.79 3pdz h VAL 75 CO 0.03 0.05 -0.05 -0.33 -1.01 0.00 0.00 177.57 176.26 3pdz h GLU 76 N 0.26 0.49 0.39 4.17 5.08 -0.74 -1.54 114.58 122.69 3pdz h GLU 76 Ca 0.75 -0.18 -0.02 0.00 -1.00 0.00 0.00 59.36 58.91 3pdz h GLU 76 Cb 1.86 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 31.08 3pdz h GLU 76 CO -0.59 0.70 -0.19 1.79 -1.00 0.00 0.00 179.01 179.73 3pdz h THR 77 N 0.25 0.61 -0.49 1.13 1.35 0.24 1.45 112.91 117.45 3pdz h THR 77 Ca 0.07 -0.35 0.09 0.00 -0.55 0.00 0.00 66.41 65.66 3pdz h THR 77 Cb 0.51 0.78 -0.07 0.00 -1.73 0.00 0.00 68.15 67.64 3pdz h THR 77 CO 0.02 0.07 0.08 -0.07 -0.25 0.00 0.00 175.52 175.37 3pdz h LEU 78 N -0.73 -0.03 0.53 3.87 3.38 -0.12 -2.88 115.31 119.33 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 0.51 0.13 0.01 0.00 0.09 0.00 0.00 40.66 41.40 3pdz h LEU 78 CO 0.09 0.01 -0.26 -0.09 0.09 0.00 0.00 178.44 178.28 3pdz h ARG 79 N 0.21 -0.69 -3.66 1.13 2.43 -1.23 -3.33 114.38 109.24 3pdz h ARG 79 Ca 0.25 0.05 -0.20 0.00 -0.81 0.00 0.00 59.98 59.26 3pdz h ARG 79 Cb 0.34 0.16 0.01 0.00 -0.42 0.00 0.00 29.97 30.05 3pdz h ARG 79 CO -0.34 -0.42 1.84 0.09 -1.51 0.00 0.00 179.97 179.63 3pdz n ASN 80 N -5.26 2.67 0.00 -3.80 3.02 0.49 -4.36 115.26 108.03 3pdz n ASN 80 Ca -0.10 -2.16 0.00 0.00 -0.03 0.00 0.00 54.58 52.29 3pdz n ASN 80 Cb 0.30 -0.81 0.00 0.00 -0.61 0.00 0.00 39.78 38.66 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 4.51 0.00 0.00 3.41 -2.24 -1.23 -4.80 114.28 113.93 3pdz n THR 81 Ca 0.24 0.42 0.00 0.00 -2.27 0.00 0.00 64.05 62.44 3pdz n THR 81 Cb 0.08 -1.39 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 1.74 1.40 0.00 3.38 0.00 -1.26 -4.89 105.19 105.57 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 -4.04 117.38 120.11 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 -0.80 -0.06 0.00 -0.86 0.00 0.00 30.24 28.52 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 -0.64 3.87 -1.09 -0.39 1.01 -1.26 -0.38 120.40 121.51 3pdz s VAL 84 Ca 0.00 -1.64 -0.11 0.00 0.00 0.00 0.00 61.98 60.23 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 -0.32 1.13 -0.69 0.00 0.00 0.00 175.10 175.22 3pdz s VAL 85 N -2.16 5.75 -0.99 2.92 1.01 0.47 -4.50 120.40 122.91 3pdz s VAL 85 Ca 0.31 -3.13 -0.11 0.00 0.00 0.00 0.00 61.98 59.06 3pdz s VAL 85 Cb -0.07 -4.65 0.25 0.00 0.00 0.00 0.00 36.38 31.91 3pdz s VAL 85 CO 0.22 -1.26 0.96 -2.28 0.00 0.00 0.00 175.10 172.73 3pdz s HIS 86 N -0.48 4.05 -0.28 5.22 5.04 -1.25 0.06 115.29 127.65 3pdz s HIS 86 Ca 0.32 -2.42 -0.09 0.00 -1.54 0.00 0.00 55.06 51.32 3pdz s HIS 86 Cb -0.09 -3.81 -0.03 0.00 0.04 0.00 0.00 32.58 28.70 3pdz s HIS 86 CO -0.07 -0.96 0.14 -0.51 -2.34 0.00 0.00 174.74 171.00 3pdz s LEU 87 N -0.68 3.84 -0.55 8.88 1.43 0.54 0.31 118.68 132.45 3pdz s LEU 87 Ca 0.25 -0.24 -0.20 0.00 -1.03 0.00 0.00 54.13 52.90 3pdz s LEU 87 Cb -0.10 -2.01 0.07 0.00 0.03 0.00 0.00 46.19 44.17 3pdz s LEU 87 CO -0.08 -0.09 0.75 -0.76 0.23 0.00 0.00 176.35 176.39 3pdz s LEU 88 N 1.66 4.81 0.00 1.79 1.02 -0.66 0.20 118.68 127.51 3pdz s LEU 88 Ca 0.06 -0.93 0.00 0.00 0.02 0.00 0.00 54.13 53.28 3pdz s LEU 88 Cb -0.16 -2.48 0.00 0.00 0.02 0.00 0.00 46.19 43.57 3pdz s LEU 88 CO 0.07 -1.08 0.00 0.18 0.02 0.00 0.00 176.35 175.54 3pdz n LEU 89 N 6.66 0.00 -3.78 1.79 4.77 0.18 -1.17 117.00 125.44 3pdz n LEU 89 Ca -0.05 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.80 3pdz n LEU 89 Cb 0.45 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.41 3pdz n LEU 89 CO 0.58 -0.18 -0.17 -0.70 -1.33 0.00 0.00 177.39 175.59 3pdz s GLU 90 N 0.26 0.18 -0.84 3.23 2.12 0.35 -1.80 118.70 122.20 3pdz s GLU 90 Ca 0.00 0.33 -0.27 0.00 0.36 0.00 0.00 54.97 55.39 3pdz s GLU 90 Cb 0.00 -0.00 -0.18 0.00 0.26 0.00 0.00 34.13 34.20 3pdz s GLU 90 CO 0.00 -0.08 2.56 1.17 -0.54 0.00 0.00 175.26 178.36 3pdz n LYS 91 N 3.50 0.33 0.00 4.30 3.00 0.73 -2.05 118.16 127.97 3pdz n LYS 91 Ca -0.18 -0.04 0.00 0.00 -0.00 0.00 0.00 58.31 58.09 3pdz n LYS 91 Cb 0.56 -2.13 0.00 0.00 0.00 0.00 0.00 35.03 33.46 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 6.28 -3.34 3.73 3.14 0.00 -1.26 -4.49 105.19 109.26 3pdz n GLY 92 Ca 0.57 -1.25 -0.41 0.00 0.00 0.00 0.00 46.02 44.93 3pdz n GLY 92 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3pdz s GLN 93 N -1.50 4.60 -0.41 1.61 -0.21 -1.26 -4.97 119.66 117.52 3pdz s GLN 93 Ca 0.00 1.66 -0.22 0.00 0.02 0.00 0.00 55.36 56.83 3pdz s GLN 93 Cb 0.00 -3.31 0.02 0.00 1.00 0.00 0.00 33.01 30.72 3pdz s GLN 93 CO 0.00 0.07 0.70 -1.54 -2.12 0.00 0.00 175.29 172.39 3pdz s SER 94 N 0.05 6.39 0.15 5.90 1.04 -1.26 -4.89 113.70 121.08 3pdz s SER 94 Ca 0.50 -0.09 -0.34 0.00 0.48 0.00 0.00 55.95 56.50 3pdz s SER 94 Cb -0.28 -2.35 -0.14 0.00 0.10 0.00 0.00 66.02 63.36 3pdz s SER 94 CO 0.33 -0.77 1.58 -2.65 0.98 0.00 0.00 173.24 172.72 3pdz n PRO 95 N 6.36 2.14 0.00 4.02 -0.02 -1.26 -5.26 135.00 140.97 3pdz n PRO 95 Ca 0.00 0.77 0.12 0.00 -2.02 0.00 0.00 63.50 62.38 3pdz n PRO 95 Cb 0.48 -2.54 0.18 0.00 -0.02 0.00 0.00 33.50 31.60 3pdz n PRO 95 CO 0.00 0.00 0.00 -2.37 1.98 0.00 0.00 175.50 175.11