#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 0.00 -0.52 5.02 -1.26 -5.14 118.16 116.26 3pdz n LYS 2 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3pdz n LYS 2 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 3pdz n LYS 2 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 3pdz n PRO 3 N -3.39 0.89 0.00 1.97 -0.02 -1.26 -4.38 135.00 128.82 3pdz n PRO 3 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.48 3pdz n PRO 3 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.48 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 3.12 3.69 -1.23 0.00 -1.26 -5.01 105.19 104.49 3pdz n GLY 4 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 3pdz n GLY 4 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3pdz s ASP 5 N -1.11 3.16 -0.05 1.61 2.15 -1.26 -4.70 116.67 116.46 3pdz s ASP 5 Ca 0.00 2.12 -0.02 0.00 0.43 0.00 0.00 52.55 55.09 3pdz s ASP 5 Cb 0.00 -2.56 -0.04 0.00 -0.30 0.00 0.00 42.92 40.03 3pdz s ASP 5 CO 0.00 -2.94 0.06 -0.63 -0.17 0.00 0.00 175.17 171.49 3pdz s ILE 6 N -2.69 4.71 0.05 4.11 1.09 -1.26 -1.54 121.20 125.66 3pdz s ILE 6 Ca 0.66 -0.25 -0.02 0.00 -1.10 0.00 0.00 60.65 59.94 3pdz s ILE 6 Cb -0.22 -3.08 -0.03 0.00 -1.06 0.00 0.00 42.46 38.07 3pdz s ILE 6 CO 0.58 0.48 -0.01 0.72 -0.10 0.00 0.00 174.94 176.61 3pdz s PHE 7 N -1.06 0.44 0.03 3.97 -0.12 -0.67 -4.90 117.98 115.66 3pdz s PHE 7 Ca 0.18 -0.92 0.07 0.00 -0.05 0.00 0.00 56.93 56.21 3pdz s PHE 7 Cb -0.12 -0.32 -0.02 0.00 -0.63 0.00 0.00 43.02 41.93 3pdz s PHE 7 CO 0.08 -0.36 -0.21 -1.83 -0.05 0.00 0.00 175.22 172.85 3pdz s GLU 8 N -3.46 1.51 -0.34 1.99 1.03 -1.26 0.16 118.70 118.33 3pdz s GLU 8 Ca 0.03 -0.91 -0.12 0.00 0.03 0.00 0.00 54.97 53.99 3pdz s GLU 8 Cb 0.05 -1.59 -0.01 0.00 -0.80 0.00 0.00 34.13 31.78 3pdz s GLU 8 CO -0.08 0.41 0.22 0.54 -1.33 0.00 0.00 175.26 175.02 3pdz s VAL 9 N -0.72 5.08 -0.94 1.83 0.11 0.52 -4.92 120.40 121.35 3pdz s VAL 9 Ca 0.08 -0.35 -0.01 0.00 -2.93 0.00 0.00 61.98 58.77 3pdz s VAL 9 Cb -0.09 -3.64 0.29 0.00 -1.53 0.00 0.00 36.38 31.41 3pdz s VAL 9 CO 0.01 -0.03 1.25 1.21 -3.33 0.00 0.00 175.10 174.20 3pdz n GLU 10 N 5.07 3.86 -2.66 1.54 2.13 -1.21 -0.46 120.64 128.92 3pdz n GLU 10 Ca -0.13 -4.59 -0.26 0.00 0.66 0.00 0.00 57.16 52.84 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 -2.67 3.53 -0.59 4.31 2.96 0.75 -4.85 118.68 122.13 3pdz s LEU 11 Ca 0.34 0.74 -0.18 0.00 -0.22 0.00 0.00 54.13 54.81 3pdz s LEU 11 Cb 0.07 -3.64 0.12 0.00 0.50 0.00 0.00 46.19 43.24 3pdz s LEU 11 CO 0.07 -0.73 0.65 0.00 -1.32 0.00 0.00 176.35 175.02 3pdz s ALA 12 N -2.77 3.52 -0.30 5.97 0.00 -1.26 0.22 121.76 127.14 3pdz s ALA 12 Ca 0.49 -2.40 0.00 0.00 0.00 0.00 0.00 51.96 50.05 3pdz s ALA 12 Cb -0.10 -3.46 0.00 0.00 0.00 0.00 0.00 23.12 19.56 3pdz s ALA 12 CO 0.43 -2.26 0.23 1.17 0.00 0.00 0.00 175.76 175.34 3pdz n LYS 13 N 5.87 0.27 -4.15 0.00 3.00 -1.06 -4.72 118.16 117.38 3pdz n LYS 13 Ca -0.09 0.00 -0.30 0.00 -0.00 0.00 0.00 58.31 57.92 3pdz n LYS 13 Cb 0.42 -1.30 -0.08 0.00 0.00 0.00 0.00 35.03 34.07 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 0.49 4.89 0.00 3.14 3.84 -1.24 -4.62 114.94 121.44 3pdz s ASN 14 Ca 0.00 -0.23 0.00 0.00 0.21 0.00 0.00 52.86 52.84 3pdz s ASN 14 Cb 0.00 -1.12 0.00 0.00 -0.55 0.00 0.00 41.25 39.58 3pdz s ASN 14 CO 0.00 0.17 0.00 -0.67 -2.79 0.00 0.00 177.10 173.81 3pdz n ASP 15 N 0.55 0.00 -3.60 -4.21 -0.08 -1.26 -4.83 116.55 103.12 3pdz n ASP 15 Ca -0.11 0.00 -0.11 0.00 -1.51 0.00 0.00 54.79 53.05 3pdz n ASP 15 Cb 0.52 0.00 -0.05 0.00 2.34 0.00 0.00 41.12 43.94 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 -0.32 0.21 1.67 2.47 -1.26 -5.15 114.94 112.55 3pdz s ASN 16 Ca 0.00 -0.16 0.00 0.00 0.42 0.00 0.00 52.86 53.12 3pdz s ASN 16 Cb 0.00 0.49 0.00 0.00 -1.45 0.00 0.00 41.25 40.29 3pdz s ASN 16 CO 0.00 -0.83 0.00 -1.20 -3.72 0.00 0.00 177.10 171.35 3pdz n SER 17 N -0.06 0.00 -2.29 -4.21 7.64 -1.26 -4.66 113.62 108.78 3pdz n SER 17 Ca -0.17 -0.30 0.00 0.00 1.01 0.00 0.00 58.87 59.41 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 -2.36 -3.43 4.32 -1.26 -1.76 117.00 112.50 3pdz n LEU 18 Ca 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 56.01 55.96 3pdz n LEU 18 Cb 0.00 0.00 0.09 0.00 -1.62 0.00 0.00 43.42 41.89 3pdz n LEU 18 CO 0.00 -0.54 0.58 0.61 -1.22 0.00 0.00 177.39 176.82 3pdz n GLY 19 N 4.35 1.71 3.53 -0.72 0.00 -1.26 -3.40 105.19 109.39 3pdz n GLY 19 Ca 0.00 -0.14 -0.33 0.00 0.00 0.00 0.00 46.02 45.55 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 0.11 3.33 -0.49 -0.61 2.07 -1.26 0.03 121.20 124.38 3pdz s ILE 20 Ca 0.07 -0.67 -0.18 0.00 -1.41 0.00 0.00 60.65 58.46 3pdz s ILE 20 Cb 0.36 -2.35 0.06 0.00 0.13 0.00 0.00 42.46 40.66 3pdz s ILE 20 CO -0.11 0.56 0.54 -0.55 -1.91 0.00 0.00 174.94 173.47 3pdz s SER 21 N -0.88 6.20 0.21 4.50 0.15 -0.88 -4.86 113.70 118.14 3pdz s SER 21 Ca 0.13 -1.00 -0.05 0.00 0.70 0.00 0.00 55.95 55.72 3pdz s SER 21 Cb -0.11 -2.25 -0.06 0.00 -1.71 0.00 0.00 66.02 61.89 3pdz s SER 21 CO 0.02 -0.79 0.47 0.68 1.20 0.00 0.00 173.24 174.82 3pdz s VAL 22 N 2.30 5.08 0.29 4.45 -7.23 -1.26 -1.23 120.40 122.80 3pdz s VAL 22 Ca 0.12 0.09 -0.07 0.00 -1.81 0.00 0.00 61.98 60.30 3pdz s VAL 22 Cb -0.20 -3.67 -0.00 0.00 0.56 0.00 0.00 36.38 33.07 3pdz s VAL 22 CO 0.11 -0.12 0.46 -0.89 -0.31 0.00 0.00 175.10 174.35 3pdz s THR 23 N -1.84 0.00 0.00 5.32 2.01 -1.21 -4.72 115.64 115.19 3pdz s THR 23 Ca 0.43 -1.53 0.00 0.00 0.31 0.00 0.00 61.69 60.90 3pdz s THR 23 Cb -0.11 -2.45 0.00 0.00 0.01 0.00 0.00 72.50 69.94 3pdz s THR 23 CO 0.26 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 174.80 3pdz n GLY 24 N -0.46 2.09 5.00 4.40 0.00 -1.26 -3.16 105.19 111.81 3pdz n GLY 24 Ca -0.01 -0.47 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 0.45 1.43 -0.02 0.00 -1.23 -2.42 105.19 103.40 3pdz n GLY 25 Ca 0.00 -0.01 -0.20 0.00 0.00 0.00 0.00 46.02 45.81 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 0.82 -1.07 1.61 0.24 -1.26 -3.96 118.33 114.71 3pdz n VAL 26 Ca 0.00 -0.21 -0.32 0.00 -2.04 0.00 0.00 64.34 61.77 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 0.59 -2.14 0.00 0.00 176.83 175.28 3pdz n ASN 27 N 0.84 6.36 0.12 -1.34 3.02 -1.25 -3.75 115.26 119.25 3pdz n ASN 27 Ca 0.08 -2.48 0.00 0.00 -0.03 0.00 0.00 54.58 52.14 3pdz n ASN 27 Cb 0.10 -1.33 0.00 0.00 -0.61 0.00 0.00 39.78 37.94 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 4.11 0.00 -0.02 3.41 -1.04 -1.26 -4.95 114.28 114.53 3pdz n THR 28 Ca 0.60 0.00 -0.13 0.00 -2.04 0.00 0.00 64.05 62.48 3pdz n THR 28 Cb 0.21 -0.11 -0.09 0.00 -1.82 0.00 0.00 70.33 68.51 3pdz n THR 28 CO 0.00 0.00 0.00 0.77 -0.64 0.00 0.00 175.07 175.20 3pdz h SER 29 N 0.00 0.09 -2.21 8.00 4.64 -1.92 -3.45 113.55 118.70 3pdz h SER 29 Ca 0.00 -0.45 -0.14 0.00 -0.47 0.00 0.00 61.79 60.72 3pdz h SER 29 Cb 0.00 -0.02 0.07 0.00 -0.31 0.00 0.00 62.40 62.14 3pdz h SER 29 CO 0.00 0.52 0.05 1.33 -0.87 0.00 0.00 176.83 177.86 3pdz n VAL 30 N -4.80 0.00 0.10 0.95 0.24 -1.25 -4.98 118.33 108.59 3pdz n VAL 30 Ca -0.08 -0.19 -0.05 0.00 -2.04 0.00 0.00 64.34 61.98 3pdz n VAL 30 Cb 0.26 -1.13 -0.03 0.00 -1.47 0.00 0.00 33.84 31.47 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 -0.30 0.00 7.34 2.47 -1.88 -3.45 114.38 118.57 3pdz h ARG 31 Ca -0.15 0.02 0.00 0.00 -1.26 0.00 0.00 59.98 58.59 3pdz h ARG 31 Cb 0.45 0.07 0.00 0.00 -1.65 0.00 0.00 29.97 28.84 3pdz h ARG 31 CO 0.10 -0.20 -0.03 -2.39 0.56 0.00 0.00 179.97 178.01 3pdz n HIS 32 N -3.18 0.00 -1.70 3.04 1.44 -1.26 -4.87 115.22 108.69 3pdz n HIS 32 Ca -0.04 0.00 -0.02 0.00 -2.01 0.00 0.00 57.72 55.65 3pdz n HIS 32 Cb 0.14 0.26 -0.02 0.00 0.12 0.00 0.00 29.99 30.48 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 0.30 3.90 -1.39 0.00 -1.26 -3.92 105.19 104.39 3pdz n GLY 33 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.32 2.01 0.20 -0.02 0.00 -1.25 -1.93 107.32 106.01 3pdz s GLY 34 Ca 0.00 -0.60 -0.02 0.00 0.00 0.00 0.00 44.72 44.09 3pdz s GLY 34 CO 0.00 -0.52 0.41 -1.50 0.00 0.00 0.00 173.10 171.49 3pdz s ILE 35 N -1.85 5.17 -0.23 0.90 2.07 -1.25 -3.55 121.20 122.46 3pdz s ILE 35 Ca 0.42 -0.19 -0.03 0.00 -1.41 0.00 0.00 60.65 59.44 3pdz s ILE 35 Cb -0.11 -3.70 0.07 0.00 0.13 0.00 0.00 42.46 38.85 3pdz s ILE 35 CO 0.27 -0.13 0.06 -0.31 -1.91 0.00 0.00 174.94 172.92 3pdz s TYR 36 N -1.84 1.03 0.56 3.50 1.51 -1.19 -2.47 117.35 118.46 3pdz s TYR 36 Ca 0.40 -1.02 -0.20 0.00 -1.01 0.00 0.00 57.07 55.24 3pdz s TYR 36 Cb -0.11 -1.14 -0.06 0.00 -0.11 0.00 0.00 41.96 40.54 3pdz s TYR 36 CO 0.28 -0.69 1.02 1.33 -1.11 0.00 0.00 175.55 176.38 3pdz n VAL 37 N 5.05 3.45 -0.06 0.71 0.24 -1.20 -3.34 118.33 123.18 3pdz n VAL 37 Ca -0.07 -0.50 -0.15 0.00 -2.04 0.00 0.00 64.34 61.58 3pdz n VAL 37 Cb 0.45 -1.22 -0.13 0.00 -1.47 0.00 0.00 33.84 31.48 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 0.81 0.02 -1.95 7.34 3.64 -1.45 2.19 116.57 127.18 3pdz h LYS 38 Ca -0.48 -0.04 0.26 0.00 -1.27 0.00 0.00 60.65 59.13 3pdz h LYS 38 Cb 1.35 0.01 -0.09 0.00 -0.41 0.00 0.00 32.23 33.10 3pdz h LYS 38 CO 0.53 1.02 0.71 0.00 -2.27 0.00 0.00 179.45 179.43 3pdz s ALA 39 N -2.24 -2.01 -0.38 5.00 0.00 -1.08 -4.32 121.76 116.72 3pdz s ALA 39 Ca -0.19 0.29 -0.16 0.00 0.00 0.00 0.00 51.96 51.89 3pdz s ALA 39 Cb -0.02 0.57 0.00 0.00 0.00 0.00 0.00 23.12 23.67 3pdz s ALA 39 CO 0.70 -1.07 0.40 0.14 0.00 0.00 0.00 175.76 175.93 3pdz s VAL 40 N -2.56 5.12 -0.23 0.00 -7.23 -1.26 -2.07 120.40 112.18 3pdz s VAL 40 Ca 0.17 -0.13 -0.29 0.00 -1.81 0.00 0.00 61.98 59.91 3pdz s VAL 40 Cb 0.01 -3.93 0.00 0.00 0.56 0.00 0.00 36.38 33.02 3pdz s VAL 40 CO -0.00 -0.26 1.12 -0.63 -0.31 0.00 0.00 175.10 175.02 3pdz s ILE 41 N 2.09 4.52 -0.42 -0.62 1.09 0.10 -4.90 121.20 123.07 3pdz s ILE 41 Ca 0.12 1.82 -0.05 0.00 -1.10 0.00 0.00 60.65 61.44 3pdz s ILE 41 Cb -0.17 -4.23 -0.05 0.00 -1.06 0.00 0.00 42.46 36.95 3pdz s ILE 41 CO 0.13 -0.22 1.53 -0.81 -0.10 0.00 0.00 174.94 175.47 3pdz n PRO 42 N 6.52 0.93 0.00 2.79 -0.04 -1.26 -3.09 135.00 140.85 3pdz n PRO 42 Ca 0.13 -0.99 0.00 0.00 -0.04 0.00 0.00 63.50 62.60 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 4.95 0.00 -2.48 0.54 6.02 -1.26 -5.06 117.38 120.09 3pdz n GLN 43 Ca 0.23 0.00 -0.26 0.00 -0.01 0.00 0.00 57.00 56.97 3pdz n GLN 43 Cb 0.10 -0.11 0.03 0.00 1.02 0.00 0.00 30.24 31.28 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 -2.55 1.62 0.39 1.08 0.00 -1.18 -4.94 107.32 101.74 3pdz s GLY 44 Ca 0.00 -0.81 0.20 0.00 0.00 0.00 0.00 44.72 44.11 3pdz s GLY 44 CO 0.00 -0.54 1.58 0.00 0.00 0.00 0.00 173.10 174.14 3pdz h ALA 45 N -0.11 1.13 0.28 3.20 0.00 -1.36 -2.59 119.26 119.81 3pdz h ALA 45 Ca -0.45 0.00 -0.01 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 19.06 3pdz h ALA 45 CO 0.60 -0.13 -0.14 0.00 0.00 0.00 0.00 179.25 179.58 3pdz h ALA 46 N 1.55 -0.38 -0.86 0.00 0.00 -1.76 -2.82 119.26 114.98 3pdz h ALA 46 Ca 0.00 -0.17 0.07 0.00 0.00 0.00 0.00 54.91 54.80 3pdz h ALA 46 Cb 0.36 0.15 -0.06 0.00 0.00 0.00 0.00 17.79 18.23 3pdz h ALA 46 CO 0.00 -0.41 0.53 1.05 0.00 0.00 0.00 179.25 180.42 3pdz h GLU 47 N -0.99 0.93 0.05 0.00 -0.00 -1.64 1.18 114.58 114.12 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 0.47 -0.21 -0.00 0.00 -0.00 0.00 0.00 28.75 29.00 3pdz h GLU 47 CO 0.06 0.62 -0.06 1.03 -0.00 0.00 0.00 179.01 180.66 3pdz h SER 48 N 0.96 -0.17 -0.72 3.06 0.87 -1.60 -2.90 113.55 113.04 3pdz h SER 48 Ca 0.38 0.02 -0.04 0.00 -1.23 0.00 0.00 61.79 60.91 3pdz h SER 48 Cb 0.19 0.06 -0.03 0.00 -0.44 0.00 0.00 62.40 62.18 3pdz h SER 48 CO -0.18 -0.08 0.28 -0.78 -0.53 0.00 0.00 176.83 175.54 3pdz h ASP 49 N -0.11 1.01 -1.47 6.23 1.82 -1.43 -3.47 116.42 118.99 3pdz h ASP 49 Ca -0.01 -0.16 0.00 0.00 -0.39 0.00 0.00 57.03 56.48 3pdz h ASP 49 Cb 0.10 -0.26 0.00 0.00 0.68 0.00 0.00 39.33 39.85 3pdz h ASP 49 CO -0.01 0.91 0.00 0.61 -1.61 0.00 0.00 179.24 179.13 3pdz n GLY 50 N -0.90 0.67 0.07 -0.78 0.00 0.41 -5.01 105.19 99.65 3pdz n GLY 50 Ca 0.07 -0.54 -0.10 0.00 0.00 0.00 0.00 46.02 45.45 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 -7.35 1.61 9.65 -1.85 -3.47 114.38 112.96 3pdz h ARG 51 Ca 0.00 0.00 -0.48 0.00 -1.10 0.00 0.00 59.98 58.40 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 0.66 0.33 -1.50 2.80 0.00 0.00 179.97 182.25 3pdz s ILE 52 N -2.13 3.45 0.07 1.20 1.10 -1.26 -4.85 121.20 118.79 3pdz s ILE 52 Ca -0.13 0.27 -0.10 0.00 -0.51 0.00 0.00 60.65 60.18 3pdz s ILE 52 Cb -0.02 -3.44 0.00 0.00 0.15 0.00 0.00 42.46 39.16 3pdz s ILE 52 CO 0.48 -0.53 0.22 -1.00 -2.11 0.00 0.00 174.94 171.99 3pdz s HIS 53 N -3.24 0.07 0.12 3.50 3.76 -1.26 -4.94 115.29 113.30 3pdz s HIS 53 Ca 0.57 -0.40 -0.34 0.00 -0.15 0.00 0.00 55.06 54.73 3pdz s HIS 53 Cb -0.11 -0.01 -0.18 0.00 1.11 0.00 0.00 32.58 33.39 3pdz s HIS 53 CO 0.49 -0.52 0.98 1.63 -0.85 0.00 0.00 174.74 176.47 3pdz n LYS 54 N 0.20 0.47 -2.63 1.40 5.02 -1.26 -1.08 118.16 120.28 3pdz n LYS 54 Ca -0.17 0.17 -0.13 0.00 -2.02 0.00 0.00 58.31 56.16 3pdz n LYS 54 Cb 0.61 -1.55 -0.00 0.00 -0.02 0.00 0.00 35.03 34.07 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 1.85 -0.50 3.72 0.72 0.00 0.74 -4.80 105.19 106.91 3pdz n GLY 55 Ca 0.18 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 -2.17 6.67 -1.01 1.61 1.01 -0.24 -4.22 116.67 118.33 3pdz s ASP 56 Ca 0.08 2.51 -0.22 0.00 0.71 0.00 0.00 52.55 55.62 3pdz s ASP 56 Cb -0.04 -2.59 0.06 0.00 1.01 0.00 0.00 42.92 41.36 3pdz s ASP 56 CO 0.10 -0.76 1.41 -0.60 0.21 0.00 0.00 175.17 175.52 3pdz s ARG 57 N 1.15 3.59 -0.37 8.23 3.00 -0.90 -3.20 118.95 130.44 3pdz s ARG 57 Ca 0.68 -1.21 -0.27 0.00 -1.00 0.00 0.00 55.73 53.93 3pdz s ARG 57 Cb -0.41 -5.30 0.02 0.00 0.00 0.00 0.00 34.95 29.26 3pdz s ARG 57 CO 0.31 -2.15 0.98 0.14 0.00 0.00 0.00 175.30 174.58 3pdz s VAL 58 N 4.66 4.52 -0.45 7.11 -7.23 -1.03 0.12 120.40 128.10 3pdz s VAL 58 Ca 0.44 1.30 0.13 0.00 -1.81 0.00 0.00 61.98 62.04 3pdz s VAL 58 Cb -0.01 -4.38 -0.16 0.00 0.56 0.00 0.00 36.38 32.39 3pdz s VAL 58 CO -0.10 -0.59 0.48 0.18 -0.31 0.00 0.00 175.10 174.77 3pdz n LEU 59 N 6.92 0.44 -3.76 1.32 7.99 -1.02 -3.75 117.00 125.15 3pdz n LEU 59 Ca 0.09 -0.36 -0.13 0.00 -0.01 0.00 0.00 56.01 55.59 3pdz n LEU 59 Cb 0.48 0.00 -0.09 0.00 -0.11 0.00 0.00 43.42 43.70 3pdz n LEU 59 CO 0.60 0.11 0.03 0.00 -1.51 0.00 0.00 177.39 176.62 3pdz s ALA 60 N -2.43 -0.81 -0.30 -1.18 0.00 -0.54 0.18 121.76 116.68 3pdz s ALA 60 Ca 0.02 0.40 -0.02 0.00 0.00 0.00 0.00 51.96 52.36 3pdz s ALA 60 Cb 0.09 0.01 0.11 0.00 0.00 0.00 0.00 23.12 23.34 3pdz s ALA 60 CO 0.54 -0.25 0.19 0.08 0.00 0.00 0.00 175.76 176.32 3pdz s VAL 61 N -1.18 -0.16 -1.11 0.00 1.01 -1.01 -2.15 120.40 115.80 3pdz s VAL 61 Ca -0.12 -0.75 0.00 0.00 0.00 0.00 0.00 61.98 61.11 3pdz s VAL 61 Cb -0.05 -0.98 0.00 0.00 0.00 0.00 0.00 36.38 35.35 3pdz s VAL 61 CO 0.04 -0.67 0.00 0.59 0.00 0.00 0.00 175.10 175.06 3pdz n ASN 62 N 5.16 -5.01 0.00 3.32 5.03 0.25 -1.84 115.26 122.17 3pdz n ASN 62 Ca -0.03 0.26 0.00 0.00 0.87 0.00 0.00 54.58 55.68 3pdz n ASN 62 Cb 0.43 -3.43 0.00 0.00 -1.02 0.00 0.00 39.78 35.76 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 -0.70 0.98 3.43 7.41 0.00 -1.26 -5.06 105.19 109.99 3pdz n GLY 63 Ca -0.10 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.48 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 4.81 0.14 1.61 0.11 -0.77 -5.02 120.40 119.29 3pdz s VAL 64 Ca 0.00 -0.60 -0.33 0.00 -2.93 0.00 0.00 61.98 58.13 3pdz s VAL 64 Cb 0.00 -4.38 -0.12 0.00 -1.53 0.00 0.00 36.38 30.35 3pdz s VAL 64 CO 0.00 -0.94 1.73 -1.20 -3.33 0.00 0.00 175.10 171.36 3pdz n SER 65 N 6.34 3.67 0.08 3.54 7.64 -1.26 -2.40 113.62 131.23 3pdz n SER 65 Ca -0.07 1.04 0.12 0.00 1.01 0.00 0.00 58.87 60.97 3pdz n SER 65 Cb 0.45 -1.50 0.16 0.00 -1.01 0.00 0.00 64.21 62.31 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 7.24 0.00 -8.13 -3.43 7.12 0.16 -3.46 115.31 114.81 3pdz h LEU 66 Ca -0.45 -0.16 -0.38 0.00 0.13 0.00 0.00 57.88 57.02 3pdz h LEU 66 Cb 1.23 0.00 -0.08 0.00 -0.53 0.00 0.00 40.66 41.29 3pdz h LEU 66 CO 0.93 0.08 1.62 1.21 -0.13 0.00 0.00 178.44 182.15 3pdz n GLU 67 N -2.25 0.21 0.00 1.25 0.00 -1.26 -2.72 120.64 115.88 3pdz n GLU 67 Ca 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 57.16 57.08 3pdz n GLU 67 Cb 0.46 -1.87 0.00 0.00 0.00 0.00 0.00 31.44 30.03 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 3pdz n GLY 68 N 6.13 0.78 3.63 8.31 0.00 -1.23 -5.01 105.19 117.81 3pdz n GLY 68 Ca 0.60 -0.74 -0.06 0.00 0.00 0.00 0.00 46.02 45.82 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 -1.63 -2.07 1.04 4.61 0.00 -0.81 -5.00 121.76 117.90 3pdz s ALA 69 Ca 0.00 1.76 -0.05 0.00 0.00 0.00 0.00 51.96 53.68 3pdz s ALA 69 Cb 0.00 -1.45 0.07 0.00 0.00 0.00 0.00 23.12 21.74 3pdz s ALA 69 CO 0.00 -0.20 0.31 0.25 0.00 0.00 0.00 175.76 176.12 3pdz n THR 70 N 1.57 0.00 0.45 0.00 -2.24 -1.26 -4.10 114.28 108.70 3pdz n THR 70 Ca -0.10 -0.18 -0.18 0.00 -2.27 0.00 0.00 64.05 61.32 3pdz n THR 70 Cb 0.57 -1.41 -0.09 0.00 -2.10 0.00 0.00 70.33 67.30 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 -1.55 -1.07 -0.83 4.78 2.76 -1.64 -2.33 115.15 115.27 3pdz h HIS 71 Ca -0.11 -0.03 0.19 0.00 -2.20 0.00 0.00 60.37 58.23 3pdz h HIS 71 Cb 0.31 0.36 -0.05 0.00 1.55 0.00 0.00 27.41 29.57 3pdz h HIS 71 CO 0.00 -0.66 0.56 -0.22 -1.30 0.00 0.00 177.93 176.31 3pdz h LYS 72 N -1.27 0.32 0.27 5.26 3.64 -1.94 0.52 116.57 123.37 3pdz h LYS 72 Ca -0.12 -0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.23 3pdz h LYS 72 Cb 0.89 -0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 32.64 3pdz h LYS 72 CO 0.19 0.21 -0.15 1.96 -2.27 0.00 0.00 179.45 179.40 3pdz h GLN 73 N 0.33 -0.38 -0.43 1.90 4.20 -1.83 -1.35 115.11 117.56 3pdz h GLN 73 Ca 0.42 0.03 -0.09 0.00 0.06 0.00 0.00 58.65 59.07 3pdz h GLN 73 Cb 1.12 0.09 -0.01 0.00 0.30 0.00 0.00 27.48 28.97 3pdz h GLN 73 CO -0.13 -0.25 -0.07 0.00 -0.67 0.00 0.00 178.83 177.71 3pdz h ALA 74 N 0.33 0.58 -1.03 3.87 0.00 -0.59 -2.51 119.26 119.92 3pdz h ALA 74 Ca -0.03 -0.31 0.34 0.00 0.00 0.00 0.00 54.91 54.91 3pdz h ALA 74 Cb 0.32 -0.15 -0.15 0.00 0.00 0.00 0.00 17.79 17.80 3pdz h ALA 74 CO 0.04 0.44 0.60 -0.24 0.00 0.00 0.00 179.25 180.09 3pdz h VAL 75 N 0.63 0.27 -0.32 0.00 3.04 0.25 1.38 116.25 121.50 3pdz h VAL 75 Ca 0.11 -0.10 -0.07 0.00 -1.01 0.00 0.00 66.70 65.64 3pdz h VAL 75 Cb 0.59 -0.04 -0.01 0.00 -2.01 0.00 0.00 31.29 29.83 3pdz h VAL 75 CO 0.04 0.05 -0.07 -0.33 -1.01 0.00 0.00 177.57 176.25 3pdz h GLU 76 N 0.28 0.61 0.50 4.17 4.39 -0.81 -1.26 114.58 122.47 3pdz h GLU 76 Ca 0.75 -0.23 -0.02 0.00 0.34 0.00 0.00 59.36 60.19 3pdz h GLU 76 Cb 1.79 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 30.41 3pdz h GLU 76 CO -0.59 0.79 -0.24 1.79 -1.16 0.00 0.00 179.01 179.59 3pdz h THR 77 N 0.39 0.45 -0.53 1.13 1.35 0.18 1.49 112.91 117.37 3pdz h THR 77 Ca 0.08 -0.31 0.09 0.00 -0.55 0.00 0.00 66.41 65.72 3pdz h THR 77 Cb 0.56 0.57 -0.07 0.00 -1.73 0.00 0.00 68.15 67.48 3pdz h THR 77 CO 0.03 0.05 0.14 -0.07 -0.25 0.00 0.00 175.52 175.41 3pdz h LEU 78 N -0.87 0.06 0.57 3.87 3.38 -0.52 -2.94 115.31 118.85 3pdz h LEU 78 Ca -0.07 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 3pdz h LEU 78 Cb 0.59 0.11 0.01 0.00 0.09 0.00 0.00 40.66 41.46 3pdz h LEU 78 CO 0.11 0.06 -0.27 -0.09 0.09 0.00 0.00 178.44 178.33 3pdz h ARG 79 N 0.28 -0.74 -3.78 1.13 1.12 -1.17 -3.34 114.38 107.88 3pdz h ARG 79 Ca 0.27 0.05 -0.24 0.00 -1.11 0.00 0.00 59.98 58.95 3pdz h ARG 79 Cb 0.36 0.17 0.02 0.00 -0.01 0.00 0.00 29.97 30.50 3pdz h ARG 79 CO -0.33 -0.49 1.86 0.09 -3.11 0.00 0.00 179.97 177.99 3pdz n ASN 80 N -5.21 2.56 0.00 -3.80 3.02 0.51 -4.40 115.26 107.94 3pdz n ASN 80 Ca -0.10 -2.21 0.00 0.00 -0.03 0.00 0.00 54.58 52.25 3pdz n ASN 80 Cb 0.30 -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 4.73 0.00 0.00 3.41 -2.24 -1.24 -4.80 114.28 114.14 3pdz n THR 81 Ca 0.26 0.20 0.00 0.00 -2.27 0.00 0.00 64.05 62.23 3pdz n THR 81 Cb 0.10 -1.06 0.00 0.00 -2.10 0.00 0.00 70.33 67.27 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 2.15 1.36 0.00 3.38 0.00 -1.26 -4.86 105.19 105.96 3pdz n GLY 82 Ca 0.00 -0.80 0.00 0.00 0.00 0.00 0.00 46.02 45.22 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 -4.48 117.38 119.68 3pdz n GLN 83 Ca 0.00 0.00 -0.24 0.00 -1.83 0.00 0.00 57.00 54.93 3pdz n GLN 83 Cb 0.00 -0.51 -0.06 0.00 -0.86 0.00 0.00 30.24 28.81 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 -0.17 3.85 -1.08 -0.39 1.01 -1.26 -2.55 120.40 119.81 3pdz s VAL 84 Ca 0.00 -1.59 -0.11 0.00 0.00 0.00 0.00 61.98 60.28 3pdz s VAL 84 Cb 0.00 -3.03 0.25 0.00 0.00 0.00 0.00 36.38 33.60 3pdz s VAL 84 CO 0.00 -0.28 1.12 -0.69 0.00 0.00 0.00 175.10 175.25 3pdz s VAL 85 N -2.08 5.74 -1.03 2.92 1.01 0.58 -4.62 120.40 122.94 3pdz s VAL 85 Ca 0.31 -3.10 -0.10 0.00 0.00 0.00 0.00 61.98 59.09 3pdz s VAL 85 Cb -0.08 -4.65 0.26 0.00 0.00 0.00 0.00 36.38 31.92 3pdz s VAL 85 CO 0.21 -1.25 1.00 -2.28 0.00 0.00 0.00 175.10 172.78 3pdz s HIS 86 N -0.45 4.12 -0.31 5.22 5.04 -1.24 -0.17 115.29 127.50 3pdz s HIS 86 Ca 0.31 -2.54 -0.10 0.00 -1.54 0.00 0.00 55.06 51.19 3pdz s HIS 86 Cb -0.09 -3.80 -0.01 0.00 0.04 0.00 0.00 32.58 28.73 3pdz s HIS 86 CO -0.07 -0.95 0.16 -0.51 -2.34 0.00 0.00 174.74 171.03 3pdz s LEU 87 N -0.90 4.12 -0.58 8.88 1.43 0.39 -0.58 118.68 131.44 3pdz s LEU 87 Ca 0.27 -0.48 -0.20 0.00 -1.03 0.00 0.00 54.13 52.69 3pdz s LEU 87 Cb -0.10 -2.02 0.08 0.00 0.03 0.00 0.00 46.19 44.18 3pdz s LEU 87 CO -0.08 -0.19 0.77 -0.76 0.23 0.00 0.00 176.35 176.32 3pdz s LEU 88 N 1.63 4.91 0.00 1.79 1.02 -0.91 0.19 118.68 127.31 3pdz s LEU 88 Ca 0.05 -1.08 0.00 0.00 0.02 0.00 0.00 54.13 53.12 3pdz s LEU 88 Cb -0.17 -2.42 0.00 0.00 0.02 0.00 0.00 46.19 43.62 3pdz s LEU 88 CO 0.07 -1.14 0.00 0.18 0.02 0.00 0.00 176.35 175.48 3pdz n LEU 89 N 6.72 0.00 -3.79 1.79 4.77 0.43 -1.47 117.00 125.45 3pdz n LEU 89 Ca -0.06 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.79 3pdz n LEU 89 Cb 0.44 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.40 3pdz n LEU 89 CO 0.59 -0.06 -0.21 -0.70 -1.33 0.00 0.00 177.39 175.68 3pdz s GLU 90 N 1.65 0.14 -0.65 3.23 2.12 0.31 -1.67 118.70 123.83 3pdz s GLU 90 Ca 0.00 0.29 -0.32 0.00 0.36 0.00 0.00 54.97 55.30 3pdz s GLU 90 Cb 0.00 -0.04 -0.15 0.00 0.26 0.00 0.00 34.13 34.20 3pdz s GLU 90 CO 0.00 -0.09 2.44 1.17 -0.54 0.00 0.00 175.26 178.24 3pdz n LYS 91 N 3.56 0.55 -1.92 4.30 3.00 -0.59 -2.12 118.16 124.95 3pdz n LYS 91 Ca -0.19 0.07 -0.41 0.00 -0.00 0.00 0.00 58.31 57.78 3pdz n LYS 91 Cb 0.56 -2.26 -0.01 0.00 0.00 0.00 0.00 35.03 33.31 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 9.13 2.60 -0.91 3.14 0.00 -1.26 -4.46 107.32 115.57 3pdz s GLY 92 Ca 1.18 1.44 -0.21 0.00 0.00 0.00 0.00 44.72 47.13 3pdz s GLY 92 CO 0.45 2.26 1.20 -0.86 0.00 0.00 0.00 173.10 176.14 3pdz s GLN 93 N -1.22 3.52 0.47 2.90 -2.07 -1.26 -4.98 119.66 117.02 3pdz s GLN 93 Ca 0.56 -1.41 -0.22 0.00 -1.82 0.00 0.00 55.36 52.47 3pdz s GLN 93 Cb -0.44 -4.92 -0.08 0.00 -1.09 0.00 0.00 33.01 26.48 3pdz s GLN 93 CO 0.52 -1.91 1.09 -1.12 -1.32 0.00 0.00 175.29 172.55 3pdz s SER 94 N 4.01 6.30 0.42 12.60 0.01 -1.26 -4.93 113.70 130.85 3pdz s SER 94 Ca 0.35 2.09 0.17 0.00 1.31 0.00 0.00 55.95 59.87 3pdz s SER 94 Cb -0.05 -2.58 1.07 0.00 0.21 0.00 0.00 66.02 64.67 3pdz s SER 94 CO -0.06 -0.81 1.86 -0.65 0.41 0.00 0.00 173.24 173.99 3pdz h PRO 95 N 1.86 0.41 -0.02 12.44 0.11 -2.02 -3.55 132.00 141.23 3pdz h PRO 95 Ca -0.49 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.59 3pdz h PRO 95 Cb 1.23 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.25 3pdz h PRO 95 CO 0.60 0.27 0.00 0.25 -0.21 0.00 0.00 178.00 178.91