#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 0.62 0.00 0.54 -2.85 -1.26 -5.18 119.74 111.61 3pdz s LYS 2 Ca 0.00 0.32 0.00 0.00 -1.00 0.00 0.00 55.97 55.29 3pdz s LYS 2 Cb 0.00 0.29 0.00 0.00 -2.06 0.00 0.00 37.83 36.06 3pdz s LYS 2 CO 0.00 -0.13 0.00 -0.35 0.10 0.00 0.00 175.35 174.97 3pdz n PRO 3 N 2.15 0.66 0.00 1.78 -0.04 -1.26 -4.50 135.00 133.78 3pdz n PRO 3 Ca -0.16 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 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 2.68 3.08 3.76 0.55 0.00 -1.26 -5.02 105.19 108.98 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 -0.44 5.54 -0.05 1.61 1.01 -1.26 -4.76 116.67 118.31 3pdz s ASP 5 Ca 0.00 2.72 -0.02 0.00 0.71 0.00 0.00 52.55 55.96 3pdz s ASP 5 Cb 0.00 -2.63 -0.04 0.00 1.01 0.00 0.00 42.92 41.26 3pdz s ASP 5 CO 0.00 -1.38 0.07 -0.63 0.21 0.00 0.00 175.17 173.43 3pdz s ILE 6 N -1.32 4.74 0.10 0.77 1.09 -1.26 -0.87 121.20 124.45 3pdz s ILE 6 Ca 0.68 -0.23 -0.02 0.00 -1.10 0.00 0.00 60.65 59.98 3pdz s ILE 6 Cb -0.39 -3.09 -0.04 0.00 -1.06 0.00 0.00 42.46 37.88 3pdz s ILE 6 CO 0.47 0.49 0.04 0.72 -0.10 0.00 0.00 174.94 176.57 3pdz s PHE 7 N -1.06 0.69 0.02 3.97 -0.12 -0.56 -4.89 117.98 116.04 3pdz s PHE 7 Ca 0.18 -1.13 0.05 0.00 -0.05 0.00 0.00 56.93 55.98 3pdz s PHE 7 Cb -0.12 -0.41 -0.02 0.00 -0.63 0.00 0.00 43.02 41.84 3pdz s PHE 7 CO 0.08 -0.48 -0.15 -1.83 -0.05 0.00 0.00 175.22 172.79 3pdz s GLU 8 N -3.99 1.07 -0.33 1.99 -1.05 -1.26 0.16 118.70 115.29 3pdz s GLU 8 Ca 0.17 -0.69 -0.12 0.00 -0.15 0.00 0.00 54.97 54.18 3pdz s GLU 8 Cb 0.07 -1.07 -0.02 0.00 -0.44 0.00 0.00 34.13 32.68 3pdz s GLU 8 CO -0.03 0.28 0.21 0.54 0.95 0.00 0.00 175.26 177.21 3pdz s VAL 9 N -0.66 5.04 -0.95 1.83 0.11 0.68 -4.92 120.40 121.53 3pdz s VAL 9 Ca 0.04 -0.27 -0.01 0.00 -2.93 0.00 0.00 61.98 58.81 3pdz s VAL 9 Cb -0.07 -3.57 0.29 0.00 -1.53 0.00 0.00 36.38 31.49 3pdz s VAL 9 CO 0.01 0.03 1.25 1.21 -3.33 0.00 0.00 175.10 174.27 3pdz n GLU 10 N 5.06 3.87 -2.50 1.54 2.13 -1.23 -0.23 120.64 129.28 3pdz n GLU 10 Ca -0.13 -4.59 -0.25 0.00 0.66 0.00 0.00 57.16 52.85 3pdz n GLU 10 Cb 0.50 -2.44 0.03 0.00 0.27 0.00 0.00 31.44 29.80 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 -2.65 3.27 -0.74 4.31 2.96 0.11 -4.86 118.68 121.08 3pdz s LEU 11 Ca 0.33 0.54 -0.17 0.00 -0.22 0.00 0.00 54.13 54.62 3pdz s LEU 11 Cb 0.07 -3.36 0.15 0.00 0.50 0.00 0.00 46.19 43.55 3pdz s LEU 11 CO 0.06 -1.06 0.81 0.00 -1.32 0.00 0.00 176.35 174.84 3pdz s ALA 12 N -2.92 3.64 0.56 5.97 0.00 -1.26 0.16 121.76 127.91 3pdz s ALA 12 Ca 0.54 -2.74 0.27 0.00 0.00 0.00 0.00 51.96 50.03 3pdz s ALA 12 Cb -0.10 -3.62 1.47 0.00 0.00 0.00 0.00 23.12 20.86 3pdz s ALA 12 CO 0.43 -2.45 1.98 -0.22 0.00 0.00 0.00 175.76 175.50 3pdz h LYS 13 N 8.62 0.00 -6.95 0.00 3.11 -1.73 -3.38 116.57 116.23 3pdz h LYS 13 Ca -0.06 0.00 -0.49 0.00 -2.81 0.00 0.00 60.65 57.29 3pdz h LYS 13 Cb 1.06 0.00 0.01 0.00 -1.00 0.00 0.00 32.23 32.30 3pdz h LYS 13 CO 0.98 0.00 0.19 -0.80 -2.81 0.00 0.00 179.45 177.01 3pdz s ASN 14 N -5.83 6.53 0.00 4.20 0.01 0.40 -4.02 114.94 116.23 3pdz s ASN 14 Ca -0.05 1.24 0.00 0.00 -0.71 0.00 0.00 52.86 53.35 3pdz s ASN 14 Cb 0.18 -2.37 0.00 0.00 0.41 0.00 0.00 41.25 39.47 3pdz s ASN 14 CO 0.66 -0.46 0.00 -0.67 -1.51 0.00 0.00 177.10 175.11 3pdz n ASP 15 N -1.43 0.00 -3.66 -1.22 -0.08 -1.26 -4.85 116.55 104.05 3pdz n ASP 15 Ca 0.03 0.00 -0.15 0.00 -1.51 0.00 0.00 54.79 53.17 3pdz n ASP 15 Cb 0.54 0.00 -0.08 0.00 2.34 0.00 0.00 41.12 43.92 3pdz n ASP 15 CO 0.00 0.00 0.00 0.21 0.12 0.00 0.00 177.20 177.53 3pdz s ASN 16 N 0.00 -0.50 0.31 1.67 2.47 -1.26 -5.17 114.94 112.46 3pdz s ASN 16 Ca 0.00 0.73 0.00 0.00 0.42 0.00 0.00 52.86 54.01 3pdz s ASN 16 Cb 0.00 0.75 0.00 0.00 -1.45 0.00 0.00 41.25 40.55 3pdz s ASN 16 CO 0.00 -0.37 0.00 -1.20 -3.72 0.00 0.00 177.10 171.81 3pdz n SER 17 N 1.87 0.00 -2.17 -4.21 7.64 -1.26 -4.43 113.62 111.06 3pdz n SER 17 Ca -0.17 -0.44 -0.02 0.00 1.01 0.00 0.00 58.87 59.25 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 -2.34 -3.43 7.99 -1.26 -2.20 117.00 115.76 3pdz n LEU 18 Ca 0.00 -0.14 -0.03 0.00 -0.01 0.00 0.00 56.01 55.83 3pdz n LEU 18 Cb 0.00 -0.04 0.06 0.00 -0.11 0.00 0.00 43.42 43.33 3pdz n LEU 18 CO 0.00 -0.53 0.50 0.61 -1.51 0.00 0.00 177.39 176.46 3pdz n GLY 19 N 4.50 0.52 3.51 -0.72 0.00 -1.26 -3.86 105.19 107.87 3pdz n GLY 19 Ca 0.01 -0.08 -0.33 0.00 0.00 0.00 0.00 46.02 45.62 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 0.09 3.31 -0.49 -0.61 2.07 -1.26 -2.20 121.20 122.10 3pdz s ILE 20 Ca 0.08 -0.63 -0.18 0.00 -1.41 0.00 0.00 60.65 58.51 3pdz s ILE 20 Cb 0.24 -2.32 0.06 0.00 0.13 0.00 0.00 42.46 40.57 3pdz s ILE 20 CO -0.06 0.59 0.54 -0.55 -1.91 0.00 0.00 174.94 173.55 3pdz s SER 21 N -0.70 6.20 0.27 4.50 0.15 -1.17 -4.91 113.70 118.04 3pdz s SER 21 Ca 0.11 -1.05 -0.03 0.00 0.70 0.00 0.00 55.95 55.67 3pdz s SER 21 Cb -0.11 -2.25 -0.05 0.00 -1.71 0.00 0.00 66.02 61.90 3pdz s SER 21 CO 0.01 -0.81 0.50 0.68 1.20 0.00 0.00 173.24 174.83 3pdz s VAL 22 N 2.29 5.09 0.02 4.45 -7.23 -1.26 -0.92 120.40 122.84 3pdz s VAL 22 Ca 0.11 -0.13 -0.14 0.00 -1.81 0.00 0.00 61.98 60.01 3pdz s VAL 22 Cb -0.21 -3.75 0.02 0.00 0.56 0.00 0.00 36.38 33.00 3pdz s VAL 22 CO 0.10 -0.30 0.30 -0.89 -0.31 0.00 0.00 175.10 174.00 3pdz s THR 23 N -2.04 0.08 0.15 5.32 2.01 -1.01 -4.70 115.64 115.45 3pdz s THR 23 Ca 0.42 -0.62 0.00 0.00 0.31 0.00 0.00 61.69 61.80 3pdz s THR 23 Cb -0.11 -0.83 0.00 0.00 0.01 0.00 0.00 72.50 71.57 3pdz s THR 23 CO 0.30 -0.34 0.00 0.61 -0.69 0.00 0.00 174.62 174.50 3pdz n GLY 24 N 0.81 -4.75 0.00 4.40 0.00 -1.26 -3.01 105.19 101.39 3pdz n GLY 24 Ca -0.20 -0.44 0.00 0.00 0.00 0.00 0.00 46.02 45.38 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 1.08 0.21 3.01 -0.02 0.00 -1.26 -1.51 105.19 106.71 3pdz n GLY 25 Ca 0.00 -0.11 -0.36 0.00 0.00 0.00 0.00 46.02 45.54 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 -1.13 0.00 -1.38 1.61 0.24 -1.26 -3.80 118.33 112.62 3pdz n VAL 26 Ca 0.00 -0.43 -0.25 0.00 -2.04 0.00 0.00 64.34 61.62 3pdz n VAL 26 Cb 0.00 -0.02 -0.09 0.00 -1.47 0.00 0.00 33.84 32.26 3pdz n VAL 26 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28 3pdz n ASN 27 N 3.32 6.53 0.17 -1.34 3.02 -1.26 -3.69 115.26 122.02 3pdz n ASN 27 Ca -0.02 -2.88 0.00 0.00 -0.03 0.00 0.00 54.58 51.65 3pdz n ASN 27 Cb 0.58 -1.35 0.00 0.00 -0.61 0.00 0.00 39.78 38.40 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -2.62 0.00 0.00 177.26 175.05 3pdz n THR 28 N 1.84 0.00 0.04 3.41 -1.04 -1.26 -4.92 114.28 112.35 3pdz n THR 28 Ca 0.52 0.00 -0.13 0.00 -2.04 0.00 0.00 64.05 62.40 3pdz n THR 28 Cb 0.60 -0.21 -0.09 0.00 -1.82 0.00 0.00 70.33 68.81 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 -0.11 -2.61 8.00 0.02 -1.93 -3.46 113.55 113.46 3pdz h SER 29 Ca 0.00 -0.36 0.00 0.00 -0.84 0.00 0.00 61.79 60.59 3pdz h SER 29 Cb 0.00 0.03 0.00 0.00 0.14 0.00 0.00 62.40 62.57 3pdz h SER 29 CO 0.00 0.33 0.00 1.33 -1.14 0.00 0.00 176.83 177.35 3pdz n VAL 30 N -4.95 0.00 -3.35 2.27 0.24 -1.24 -5.05 118.33 106.25 3pdz n VAL 30 Ca -0.09 0.00 -0.38 0.00 -2.04 0.00 0.00 64.34 61.83 3pdz n VAL 30 Cb 0.24 -1.60 -0.07 0.00 -1.47 0.00 0.00 33.84 30.94 3pdz n VAL 30 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 3pdz s ARG 31 N -2.25 4.20 0.12 7.34 1.81 -1.26 -4.78 118.95 124.13 3pdz s ARG 31 Ca 0.00 0.28 0.00 0.00 -1.72 0.00 0.00 55.73 54.29 3pdz s ARG 31 Cb 0.00 -3.53 0.00 0.00 -0.45 0.00 0.00 34.95 30.97 3pdz s ARG 31 CO 0.00 -0.04 0.00 0.72 -0.68 0.00 0.00 175.30 175.30 3pdz n HIS 32 N 4.44 0.00 -2.04 -0.53 8.25 -1.26 -2.44 115.22 121.63 3pdz n HIS 32 Ca -0.07 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.38 3pdz n HIS 32 Cb 0.51 0.00 0.01 0.00 1.12 0.00 0.00 29.99 31.62 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 -0.27 3.94 -1.41 0.00 -1.26 -4.03 105.19 102.16 3pdz n GLY 33 Ca 0.00 -0.02 -0.25 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.25 1.48 0.12 -0.02 0.00 -1.02 -2.47 107.32 105.16 3pdz s GLY 34 Ca 0.01 -0.88 0.02 0.00 0.00 0.00 0.00 44.72 43.87 3pdz s GLY 34 CO -0.01 -0.82 0.23 -1.50 0.00 0.00 0.00 173.10 170.99 3pdz s ILE 35 N -2.17 5.18 -0.22 0.90 -1.16 -1.25 -4.10 121.20 118.39 3pdz s ILE 35 Ca 0.40 -0.65 -0.02 0.00 -0.51 0.00 0.00 60.65 59.86 3pdz s ILE 35 Cb -0.10 -3.61 0.07 0.00 0.61 0.00 0.00 42.46 39.43 3pdz s ILE 35 CO 0.33 -0.01 0.04 -0.31 -2.81 0.00 0.00 174.94 172.18 3pdz s TYR 36 N -1.65 1.28 1.15 3.50 1.51 -0.57 -2.42 117.35 120.14 3pdz s TYR 36 Ca 0.34 -1.10 -0.17 0.00 -1.01 0.00 0.00 57.07 55.13 3pdz s TYR 36 Cb -0.12 -1.19 0.17 0.00 -0.11 0.00 0.00 41.96 40.72 3pdz s TYR 36 CO 0.27 -0.68 0.36 1.33 -1.11 0.00 0.00 175.55 175.72 3pdz n VAL 37 N 4.98 0.00 -0.13 0.71 0.24 -1.19 -2.41 118.33 120.53 3pdz n VAL 37 Ca -0.08 -0.36 -0.28 0.00 -2.04 0.00 0.00 64.34 61.58 3pdz n VAL 37 Cb 0.46 -0.74 -0.10 0.00 -1.47 0.00 0.00 33.84 31.99 3pdz n VAL 37 CO 0.00 0.00 0.00 2.29 -2.14 0.00 0.00 176.83 176.98 3pdz n LYS 38 N -3.11 0.57 -3.76 7.34 2.85 -0.10 0.14 118.16 122.10 3pdz n LYS 38 Ca 0.01 0.24 -0.00 0.00 -1.05 0.00 0.00 58.31 57.51 3pdz n LYS 38 Cb 0.59 -1.46 0.00 0.00 -0.65 0.00 0.00 35.03 33.52 3pdz n LYS 38 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 3pdz s ALA 39 N -2.49 -1.99 -0.53 0.58 0.00 -1.16 -4.17 121.76 112.00 3pdz s ALA 39 Ca -0.37 0.25 -0.18 0.00 0.00 0.00 0.00 51.96 51.65 3pdz s ALA 39 Cb 0.14 0.59 0.08 0.00 0.00 0.00 0.00 23.12 23.93 3pdz s ALA 39 CO 0.48 -1.07 0.58 0.14 0.00 0.00 0.00 175.76 175.89 3pdz s VAL 40 N -2.54 4.98 -0.19 0.00 -7.23 -1.26 -3.04 120.40 111.12 3pdz s VAL 40 Ca 0.17 -0.88 -0.29 0.00 -1.81 0.00 0.00 61.98 59.17 3pdz s VAL 40 Cb 0.01 -4.31 -0.03 0.00 0.56 0.00 0.00 36.38 32.60 3pdz s VAL 40 CO 0.00 -0.85 1.63 -0.63 -0.31 0.00 0.00 175.10 174.94 3pdz s ILE 41 N 2.29 3.67 -0.09 -0.62 1.09 -0.93 -4.82 121.20 121.79 3pdz s ILE 41 Ca 0.10 0.77 -0.06 0.00 -1.10 0.00 0.00 60.65 60.35 3pdz s ILE 41 Cb -0.23 -3.66 -0.08 0.00 -1.06 0.00 0.00 42.46 37.44 3pdz s ILE 41 CO 0.08 -0.25 1.22 -2.65 -0.10 0.00 0.00 174.94 173.24 3pdz n PRO 42 N 7.58 0.20 0.00 2.79 -0.02 -1.26 -3.05 135.00 141.24 3pdz n PRO 42 Ca 0.19 -0.70 0.00 0.00 -2.02 0.00 0.00 63.50 60.97 3pdz n PRO 42 Cb 0.45 -2.15 0.00 0.00 -0.02 0.00 0.00 33.50 31.78 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 5.51 0.00 -2.41 -0.52 6.02 -1.26 -5.07 117.38 119.66 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 0.09 -0.03 0.05 0.00 1.02 0.00 0.00 30.24 31.37 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 -3.21 1.68 0.24 1.08 0.00 -1.17 -4.94 107.32 100.98 3pdz s GLY 44 Ca 0.00 -0.93 0.15 0.00 0.00 0.00 0.00 44.72 43.93 3pdz s GLY 44 CO 0.00 -0.61 1.43 0.00 0.00 0.00 0.00 173.10 173.92 3pdz n ALA 45 N -2.64 0.95 0.11 3.20 0.00 -0.93 -2.45 120.51 118.76 3pdz n ALA 45 Ca 0.06 0.14 -0.10 0.00 0.00 0.00 0.00 53.44 53.54 3pdz n ALA 45 Cb 0.59 -1.14 -0.06 0.00 0.00 0.00 0.00 19.45 18.84 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 1.85 -0.36 -0.83 0.00 0.00 -1.81 -2.80 119.26 115.30 3pdz h ALA 46 Ca 0.00 -0.18 0.05 0.00 0.00 0.00 0.00 54.91 54.78 3pdz h ALA 46 Cb 0.10 0.14 -0.06 0.00 0.00 0.00 0.00 17.79 17.97 3pdz h ALA 46 CO 0.00 -0.40 0.52 1.05 0.00 0.00 0.00 179.25 180.42 3pdz h GLU 47 N -0.97 0.94 0.02 0.00 -0.00 -1.66 0.91 114.58 113.82 3pdz h GLU 47 Ca -0.04 -0.06 -0.00 0.00 -0.00 0.00 0.00 59.36 59.27 3pdz h GLU 47 Cb 0.48 -0.21 -0.00 0.00 -0.00 0.00 0.00 28.75 29.01 3pdz h GLU 47 CO 0.06 0.62 -0.02 0.77 -0.00 0.00 0.00 179.01 180.44 3pdz h SER 48 N 0.96 -0.07 -0.87 3.06 0.02 -1.60 -2.80 113.55 112.26 3pdz h SER 48 Ca 0.35 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.32 3pdz h SER 48 Cb 0.12 0.02 -0.04 0.00 0.14 0.00 0.00 62.40 62.64 3pdz h SER 48 CO -0.16 -0.03 0.56 0.44 -1.14 0.00 0.00 176.83 176.51 3pdz h ASP 49 N -0.04 1.01 -1.58 3.07 5.19 -1.46 -3.47 116.42 119.14 3pdz h ASP 49 Ca -0.00 -0.04 0.00 0.00 -0.62 0.00 0.00 57.03 56.37 3pdz h ASP 49 Cb 0.04 -0.25 0.00 0.00 0.18 0.00 0.00 39.33 39.30 3pdz h ASP 49 CO -0.01 0.75 0.00 0.61 -3.12 0.00 0.00 179.24 177.47 3pdz n GLY 50 N -1.31 0.63 0.11 2.75 0.00 0.32 -5.00 105.19 102.68 3pdz n GLY 50 Ca 0.09 -0.53 -0.20 0.00 0.00 0.00 0.00 46.02 45.39 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 0.29 -6.72 1.61 2.47 -1.86 -3.46 114.38 106.72 3pdz h ARG 51 Ca 0.00 -0.49 -0.48 0.00 -1.26 0.00 0.00 59.98 57.76 3pdz h ARG 51 Cb 0.96 0.18 0.02 0.00 -1.65 0.00 0.00 29.97 29.48 3pdz h ARG 51 CO 0.00 1.23 -0.06 0.42 0.56 0.00 0.00 179.97 182.12 3pdz s ILE 52 N -2.46 4.80 0.02 2.04 -1.09 -1.26 -4.85 121.20 118.39 3pdz s ILE 52 Ca -0.14 -0.22 -0.01 0.00 -2.23 0.00 0.00 60.65 58.05 3pdz s ILE 52 Cb 0.01 -3.78 -0.02 0.00 -1.58 0.00 0.00 42.46 37.09 3pdz s ILE 52 CO 0.82 -0.62 -0.01 -1.00 -1.23 0.00 0.00 174.94 172.91 3pdz s HIS 53 N -2.53 0.21 0.06 3.97 3.76 -1.26 -4.84 115.29 114.66 3pdz s HIS 53 Ca 0.44 -0.43 -0.29 0.00 -0.15 0.00 0.00 55.06 54.64 3pdz s HIS 53 Cb -0.10 -0.15 -0.15 0.00 1.11 0.00 0.00 32.58 33.28 3pdz s HIS 53 CO 0.40 -0.18 0.70 0.36 -0.85 0.00 0.00 174.74 175.17 3pdz n LYS 54 N 1.74 0.00 -2.85 1.40 2.85 -1.26 -0.50 118.16 119.54 3pdz n LYS 54 Ca -0.23 0.00 -0.20 0.00 -1.05 0.00 0.00 58.31 56.84 3pdz n LYS 54 Cb 0.56 -1.06 0.01 0.00 -0.65 0.00 0.00 35.03 33.88 3pdz n LYS 54 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 3pdz n GLY 55 N 1.37 -0.50 3.70 2.58 0.00 0.38 -4.80 105.19 107.92 3pdz n GLY 55 Ca 0.16 0.06 -0.42 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.42 6.67 -1.11 1.61 -1.08 0.34 -4.33 116.67 116.36 3pdz s ASP 56 Ca 0.20 2.46 -0.21 0.00 -0.52 0.00 0.00 52.55 54.47 3pdz s ASP 56 Cb -0.09 -2.58 0.06 0.00 -1.46 0.00 0.00 42.92 38.85 3pdz s ASP 56 CO 0.24 -0.80 1.53 -0.60 0.52 0.00 0.00 175.17 176.06 3pdz s ARG 57 N 1.80 3.73 -0.35 4.34 3.52 -1.09 -3.15 118.95 127.74 3pdz s ARG 57 Ca 0.70 -1.47 -0.29 0.00 -0.13 0.00 0.00 55.73 54.54 3pdz s ARG 57 Cb -0.40 -5.39 0.02 0.00 -1.56 0.00 0.00 34.95 27.63 3pdz s ARG 57 CO 0.31 -2.19 1.09 0.14 -0.81 0.00 0.00 175.30 173.83 3pdz s VAL 58 N 4.55 4.45 -0.46 7.11 -7.23 -1.02 0.69 120.40 128.49 3pdz s VAL 58 Ca 0.48 1.65 0.13 0.00 -1.81 0.00 0.00 61.98 62.43 3pdz s VAL 58 Cb 0.01 -4.45 -0.16 0.00 0.56 0.00 0.00 36.38 32.34 3pdz s VAL 58 CO -0.04 -0.57 0.49 0.18 -0.31 0.00 0.00 175.10 174.85 3pdz n LEU 59 N 7.05 0.46 -3.75 1.32 4.77 -0.99 -3.78 117.00 122.08 3pdz n LEU 59 Ca 0.12 -0.36 -0.13 0.00 -0.03 0.00 0.00 56.01 55.60 3pdz n LEU 59 Cb 0.47 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 41.47 3pdz n LEU 59 CO 0.61 0.11 0.04 0.00 -1.33 0.00 0.00 177.39 176.83 3pdz s ALA 60 N -2.45 -0.87 -0.27 -1.18 0.00 0.17 0.18 121.76 117.35 3pdz s ALA 60 Ca 0.02 0.72 -0.04 0.00 0.00 0.00 0.00 51.96 52.67 3pdz s ALA 60 Cb 0.10 -0.29 0.09 0.00 0.00 0.00 0.00 23.12 23.02 3pdz s ALA 60 CO 0.55 -0.21 0.12 0.08 0.00 0.00 0.00 175.76 176.30 3pdz s VAL 61 N -0.51 0.04 -0.99 0.00 1.01 -0.97 -0.80 120.40 118.18 3pdz s VAL 61 Ca -0.06 -0.73 0.00 0.00 0.00 0.00 0.00 61.98 61.19 3pdz s VAL 61 Cb -0.04 -0.99 0.00 0.00 0.00 0.00 0.00 36.38 35.35 3pdz s VAL 61 CO 0.02 -0.64 0.00 0.59 0.00 0.00 0.00 175.10 175.07 3pdz n ASN 62 N 5.21 -5.06 0.00 3.32 5.03 0.12 -1.72 115.26 122.15 3pdz n ASN 62 Ca -0.06 0.23 0.00 0.00 0.87 0.00 0.00 54.58 55.62 3pdz n ASN 62 Cb 0.43 -3.38 0.00 0.00 -1.02 0.00 0.00 39.78 35.81 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 -0.59 0.96 3.45 7.41 0.00 -1.26 -5.07 105.19 110.09 3pdz n GLY 63 Ca -0.09 0.00 -0.44 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 4.85 0.22 1.61 0.11 -0.70 -5.03 120.40 119.47 3pdz s VAL 64 Ca 0.00 -0.46 -0.32 0.00 -2.93 0.00 0.00 61.98 58.27 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 1.63 -1.20 -3.33 0.00 0.00 175.10 171.38 3pdz n SER 65 N 6.23 3.66 0.12 3.54 7.64 -1.26 -2.28 113.62 131.27 3pdz n SER 65 Ca -0.06 1.09 0.12 0.00 1.01 0.00 0.00 58.87 61.03 3pdz n SER 65 Cb 0.45 -1.54 0.07 0.00 -1.01 0.00 0.00 64.21 62.19 3pdz n SER 65 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 3pdz h LEU 66 N 5.85 0.00 -8.20 -3.43 7.12 0.16 -3.46 115.31 113.36 3pdz h LEU 66 Ca -0.45 -0.04 -0.35 0.00 0.13 0.00 0.00 57.88 57.17 3pdz h LEU 66 Cb 1.22 0.00 -0.06 0.00 -0.53 0.00 0.00 40.66 41.30 3pdz h LEU 66 CO 0.88 0.02 1.46 -0.62 -0.13 0.00 0.00 178.44 180.05 3pdz n GLU 67 N -2.64 0.33 0.00 1.25 1.02 -1.26 -2.78 120.64 116.56 3pdz n GLU 67 Ca 0.01 -0.18 0.00 0.00 -0.02 0.00 0.00 57.16 56.98 3pdz n GLU 67 Cb 0.52 -2.21 0.00 0.00 -0.02 0.00 0.00 31.44 29.73 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3pdz n GLY 68 N 6.17 0.71 3.58 0.62 0.00 -1.25 -4.99 105.19 110.04 3pdz n GLY 68 Ca 0.57 -0.75 -0.05 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.01 0.49 4.61 0.00 -1.03 -5.00 121.76 117.68 3pdz s ALA 69 Ca 0.00 1.25 0.00 0.00 0.00 0.00 0.00 51.96 53.21 3pdz s ALA 69 Cb 0.00 0.13 0.05 0.00 0.00 0.00 0.00 23.12 23.30 3pdz s ALA 69 CO 0.00 -0.71 0.37 0.25 0.00 0.00 0.00 175.76 175.68 3pdz n THR 70 N -0.20 0.00 0.43 0.00 -2.24 -1.26 -4.02 114.28 106.99 3pdz n THR 70 Ca -0.03 -0.61 -0.17 0.00 -2.27 0.00 0.00 64.05 60.96 3pdz n THR 70 Cb 0.60 -1.16 -0.08 0.00 -2.10 0.00 0.00 70.33 67.59 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 -0.42 -1.03 -0.76 4.78 2.76 -1.80 -2.63 115.15 116.05 3pdz h HIS 71 Ca -0.12 -0.02 0.21 0.00 -2.20 0.00 0.00 60.37 58.23 3pdz h HIS 71 Cb 0.47 0.34 -0.03 0.00 1.55 0.00 0.00 27.41 29.73 3pdz h HIS 71 CO 0.00 -0.64 0.54 -0.22 -1.30 0.00 0.00 177.93 176.31 3pdz h LYS 72 N -1.23 0.06 0.11 5.26 3.64 -1.96 0.25 116.57 122.70 3pdz h LYS 72 Ca -0.11 -0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.26 3pdz h LYS 72 Cb 0.85 -0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 32.66 3pdz h LYS 72 CO 0.19 0.04 -0.08 0.37 -2.27 0.00 0.00 179.45 177.70 3pdz h GLN 73 N 0.06 -0.18 -0.27 1.90 4.15 -1.85 -1.13 115.11 117.78 3pdz h GLN 73 Ca 0.37 0.01 -0.05 0.00 0.77 0.00 0.00 58.65 59.75 3pdz h GLN 73 Cb 1.38 0.04 -0.01 0.00 0.21 0.00 0.00 27.48 29.10 3pdz h GLN 73 CO -0.03 -0.12 -0.04 0.00 -1.93 0.00 0.00 178.83 176.71 3pdz h ALA 74 N 0.70 0.37 -0.96 3.38 0.00 -0.73 -2.22 119.26 119.79 3pdz h ALA 74 Ca -0.01 -0.25 0.31 0.00 0.00 0.00 0.00 54.91 54.95 3pdz h ALA 74 Cb 0.17 -0.10 -0.16 0.00 0.00 0.00 0.00 17.79 17.69 3pdz h ALA 74 CO 0.00 0.15 0.31 -0.24 0.00 0.00 0.00 179.25 179.48 3pdz h VAL 75 N 0.27 0.16 -0.32 0.00 3.04 -0.78 1.80 116.25 120.41 3pdz h VAL 75 Ca 0.07 -0.04 -0.07 0.00 -1.01 0.00 0.00 66.70 65.65 3pdz h VAL 75 Cb 0.49 0.02 -0.01 0.00 -2.01 0.00 0.00 31.29 29.78 3pdz h VAL 75 CO 0.02 0.02 -0.08 -0.33 -1.01 0.00 0.00 177.57 176.20 3pdz h GLU 76 N 0.12 0.62 0.34 4.17 5.08 -0.85 -1.53 114.58 122.53 3pdz h GLU 76 Ca 0.67 -0.24 -0.02 0.00 -1.00 0.00 0.00 59.36 58.77 3pdz h GLU 76 Cb 1.52 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.74 3pdz h GLU 76 CO -0.75 0.80 -0.16 1.79 -1.00 0.00 0.00 179.01 179.69 3pdz h THR 77 N 0.40 0.68 -0.40 1.13 1.35 0.29 1.57 112.91 117.92 3pdz h THR 77 Ca 0.08 -0.38 0.08 0.00 -0.55 0.00 0.00 66.41 65.64 3pdz h THR 77 Cb 0.57 0.88 -0.07 0.00 -1.73 0.00 0.00 68.15 67.80 3pdz h THR 77 CO 0.03 0.07 -0.01 -0.07 -0.25 0.00 0.00 175.52 175.29 3pdz h LEU 78 N -0.66 -0.20 0.58 3.87 3.38 0.80 -2.98 115.31 120.09 3pdz h LEU 78 Ca -0.05 0.10 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 3pdz h LEU 78 Cb 0.47 0.18 0.01 0.00 0.09 0.00 0.00 40.66 41.40 3pdz h LEU 78 CO 0.08 -0.06 -0.28 -0.09 0.09 0.00 0.00 178.44 178.18 3pdz h ARG 79 N 0.09 -0.75 -3.93 1.13 2.43 -1.23 -3.34 114.38 108.78 3pdz h ARG 79 Ca 0.20 0.05 -0.30 0.00 -0.81 0.00 0.00 59.98 59.12 3pdz h ARG 79 Cb 0.28 0.17 0.03 0.00 -0.42 0.00 0.00 29.97 30.03 3pdz h ARG 79 CO -0.34 -0.49 1.87 0.09 -1.51 0.00 0.00 179.97 179.58 3pdz n ASN 80 N -5.29 2.46 -0.01 -3.80 3.02 0.53 -4.39 115.26 107.78 3pdz n ASN 80 Ca -0.10 -2.27 -0.01 0.00 -0.03 0.00 0.00 54.58 52.18 3pdz n ASN 80 Cb 0.31 -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 5.00 0.19 0.00 3.41 -2.24 -1.23 -4.77 114.28 114.63 3pdz n THR 81 Ca 0.29 0.46 0.00 0.00 -2.27 0.00 0.00 64.05 62.53 3pdz n THR 81 Cb 0.15 -1.62 0.00 0.00 -2.10 0.00 0.00 70.33 66.76 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 1.64 1.31 0.00 3.38 0.00 -1.26 -4.86 105.19 105.40 3pdz n GLY 82 Ca -0.01 -0.98 0.00 0.00 0.00 0.00 0.00 46.02 45.03 3pdz n GLY 82 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3pdz n GLN 83 N 0.00 0.00 -4.21 1.61 3.00 -1.26 -4.13 117.38 112.39 3pdz n GLN 83 Ca 0.00 0.14 -0.24 0.00 -0.01 0.00 0.00 57.00 56.88 3pdz n GLN 83 Cb 0.00 -1.00 -0.07 0.00 0.00 0.00 0.00 30.24 29.17 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 -1.20 3.84 -1.10 5.09 1.01 -1.26 -0.45 120.40 126.32 3pdz s VAL 84 Ca 0.00 -1.57 -0.10 0.00 0.00 0.00 0.00 61.98 60.31 3pdz s VAL 84 Cb 0.00 -3.01 0.25 0.00 0.00 0.00 0.00 36.38 33.63 3pdz s VAL 84 CO 0.00 -0.25 1.14 -0.69 0.00 0.00 0.00 175.10 175.30 3pdz s VAL 85 N -2.03 5.79 -0.94 2.92 1.01 0.42 -4.51 120.40 123.07 3pdz s VAL 85 Ca 0.30 -3.18 -0.12 0.00 0.00 0.00 0.00 61.98 58.98 3pdz s VAL 85 Cb -0.08 -4.65 0.24 0.00 0.00 0.00 0.00 36.38 31.89 3pdz s VAL 85 CO 0.21 -1.26 0.90 -2.28 0.00 0.00 0.00 175.10 172.67 3pdz s HIS 86 N -0.59 3.96 -0.21 5.22 5.04 -1.25 0.09 115.29 127.56 3pdz s HIS 86 Ca 0.32 -2.30 -0.08 0.00 -1.54 0.00 0.00 55.06 51.46 3pdz s HIS 86 Cb -0.09 -3.81 -0.04 0.00 0.04 0.00 0.00 32.58 28.69 3pdz s HIS 86 CO -0.07 -0.97 0.08 -0.51 -2.34 0.00 0.00 174.74 170.94 3pdz s LEU 87 N -0.43 3.74 -0.50 8.88 1.43 0.68 0.12 118.68 132.61 3pdz s LEU 87 Ca 0.23 -0.01 -0.14 0.00 -1.03 0.00 0.00 54.13 53.18 3pdz s LEU 87 Cb -0.10 -1.97 0.11 0.00 0.03 0.00 0.00 46.19 44.26 3pdz s LEU 87 CO -0.09 0.09 0.43 -0.76 0.23 0.00 0.00 176.35 176.26 3pdz s LEU 88 N 0.88 5.90 0.00 1.79 1.02 0.02 0.25 118.68 128.53 3pdz s LEU 88 Ca 0.04 -1.68 0.00 0.00 0.02 0.00 0.00 54.13 52.51 3pdz s LEU 88 Cb -0.14 -2.15 0.00 0.00 0.02 0.00 0.00 46.19 43.92 3pdz s LEU 88 CO 0.03 -0.76 0.00 0.18 0.02 0.00 0.00 176.35 175.82 3pdz n LEU 89 N 5.16 0.00 -3.83 1.79 4.77 0.43 -0.65 117.00 124.67 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 -0.15 0.00 -2.33 0.00 0.00 43.42 41.35 3pdz n LEU 89 CO 0.49 -0.19 -0.35 -0.70 -1.33 0.00 0.00 177.39 175.32 3pdz s GLU 90 N 0.13 -0.01 -0.67 3.23 2.12 0.22 -1.50 118.70 122.22 3pdz s GLU 90 Ca 0.00 0.08 -0.33 0.00 0.36 0.00 0.00 54.97 55.08 3pdz s GLU 90 Cb 0.00 -0.09 -0.16 0.00 0.26 0.00 0.00 34.13 34.14 3pdz s GLU 90 CO 0.00 -0.06 2.45 1.17 -0.54 0.00 0.00 175.26 178.27 3pdz n LYS 91 N 3.50 0.47 -1.78 4.30 3.00 -0.05 -2.69 118.16 124.91 3pdz n LYS 91 Ca -0.18 0.06 -0.35 0.00 -0.00 0.00 0.00 58.31 57.84 3pdz n LYS 91 Cb 0.56 -2.15 0.06 0.00 0.00 0.00 0.00 35.03 33.50 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 8.94 2.59 -0.70 3.14 0.00 -1.26 -4.44 107.32 115.59 3pdz s GLY 92 Ca 1.19 0.96 -0.23 0.00 0.00 0.00 0.00 44.72 46.65 3pdz s GLY 92 CO 0.46 1.36 1.05 1.20 0.00 0.00 0.00 173.10 177.18 3pdz s GLN 93 N -3.57 3.17 0.49 2.90 1.11 -1.26 -5.00 119.66 117.50 3pdz s GLN 93 Ca 0.76 -0.76 -0.03 0.00 0.01 0.00 0.00 55.36 55.34 3pdz s GLN 93 Cb -0.30 -4.29 -0.01 0.00 -1.01 0.00 0.00 33.01 27.40 3pdz s GLN 93 CO 0.38 -1.90 0.77 -1.54 0.01 0.00 0.00 175.29 173.01 3pdz s SER 94 N 3.73 5.93 0.58 5.90 1.04 -1.26 -4.96 113.70 124.66 3pdz s SER 94 Ca 0.26 0.63 0.29 0.00 0.48 0.00 0.00 55.95 57.61 3pdz s SER 94 Cb -0.14 -1.85 1.45 0.00 0.10 0.00 0.00 66.02 65.59 3pdz s SER 94 CO 0.10 -0.74 1.87 -0.65 0.98 0.00 0.00 173.24 174.79 3pdz h PRO 95 N 0.20 0.00 -0.01 4.02 0.11 -2.00 -3.55 132.00 130.76 3pdz h PRO 95 Ca -0.46 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3pdz h PRO 95 Cb 1.24 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.35 3pdz h PRO 95 CO 0.60 0.00 0.00 0.25 -0.21 0.00 0.00 178.00 178.64