#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 -1.51 -0.52 5.02 -1.26 -4.88 118.16 115.01 3pdz n LYS 2 Ca 0.00 0.00 -0.25 0.00 -2.02 0.00 0.00 58.31 56.04 3pdz n LYS 2 Cb 0.00 0.00 -0.19 0.00 -0.02 0.00 0.00 35.03 34.82 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 -3.11 0.10 0.00 1.97 -0.02 -1.26 0.12 135.00 132.80 3pdz n PRO 3 Ca 0.00 -0.10 0.00 0.00 -2.02 0.00 0.00 63.50 61.38 3pdz n PRO 3 Cb 0.00 -1.48 0.00 0.00 -0.02 0.00 0.00 33.50 32.00 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 5.85 3.12 3.73 -1.23 0.00 -1.26 -5.01 105.19 110.39 3pdz n GLY 4 Ca 0.64 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 46.30 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 -0.76 4.61 0.01 1.61 1.11 0.33 -4.75 116.67 118.82 3pdz s ASP 5 Ca 0.00 2.51 -0.05 0.00 0.18 0.00 0.00 52.55 55.19 3pdz s ASP 5 Cb 0.00 -2.61 -0.04 0.00 1.07 0.00 0.00 42.92 41.34 3pdz s ASP 5 CO 0.00 -1.99 0.24 -0.63 1.18 0.00 0.00 175.17 173.96 3pdz s ILE 6 N -1.59 5.35 0.03 0.77 1.09 -1.26 -2.05 121.20 123.54 3pdz s ILE 6 Ca 0.79 0.03 -0.01 0.00 -1.10 0.00 0.00 60.65 60.36 3pdz s ILE 6 Cb -0.34 -3.56 -0.03 0.00 -1.06 0.00 0.00 42.46 37.48 3pdz s ILE 6 CO 0.40 0.34 -0.01 0.72 -0.10 0.00 0.00 174.94 176.28 3pdz s PHE 7 N -1.32 0.34 0.03 3.97 -0.12 -0.40 -4.89 117.98 115.58 3pdz s PHE 7 Ca 0.28 -0.70 0.08 0.00 -0.05 0.00 0.00 56.93 56.55 3pdz s PHE 7 Cb -0.13 -0.25 -0.03 0.00 -0.63 0.00 0.00 43.02 41.99 3pdz s PHE 7 CO 0.17 -0.28 -0.25 -1.83 -0.05 0.00 0.00 175.22 172.99 3pdz s GLU 8 N -2.41 1.73 -0.32 1.99 1.03 -1.26 0.15 118.70 119.61 3pdz s GLU 8 Ca -0.07 -1.02 -0.12 0.00 0.03 0.00 0.00 54.97 53.79 3pdz s GLU 8 Cb -0.03 -1.85 -0.02 0.00 -0.80 0.00 0.00 34.13 31.43 3pdz s GLU 8 CO -0.04 0.48 0.21 0.54 -1.33 0.00 0.00 175.26 175.11 3pdz s VAL 9 N -0.76 5.06 -0.96 1.83 0.11 0.51 -4.92 120.40 121.28 3pdz s VAL 9 Ca 0.10 -0.24 -0.02 0.00 -2.93 0.00 0.00 61.98 58.90 3pdz s VAL 9 Cb -0.10 -3.57 0.28 0.00 -1.53 0.00 0.00 36.38 31.46 3pdz s VAL 9 CO 0.01 0.05 1.17 1.21 -3.33 0.00 0.00 175.10 174.21 3pdz n GLU 10 N 5.06 3.66 -2.68 1.54 4.07 -1.22 -1.13 120.64 129.94 3pdz n GLU 10 Ca -0.13 -4.57 -0.26 0.00 -0.06 0.00 0.00 57.16 52.14 3pdz n GLU 10 Cb 0.50 -2.44 0.01 0.00 -0.06 0.00 0.00 31.44 29.44 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 -2.37 3.56 -0.72 4.31 2.96 -0.14 -4.85 118.68 121.44 3pdz s LEU 11 Ca 0.33 0.76 -0.16 0.00 -0.22 0.00 0.00 54.13 54.83 3pdz s LEU 11 Cb 0.04 -3.67 0.16 0.00 0.50 0.00 0.00 46.19 43.22 3pdz s LEU 11 CO 0.03 -0.69 0.75 0.00 -1.32 0.00 0.00 176.35 175.12 3pdz s ALA 12 N -2.75 3.72 0.00 5.97 0.00 -1.26 0.19 121.76 127.63 3pdz s ALA 12 Ca 0.48 -2.80 0.00 0.00 0.00 0.00 0.00 51.96 49.65 3pdz s ALA 12 Cb -0.10 -3.55 0.00 0.00 0.00 0.00 0.00 23.12 19.47 3pdz s ALA 12 CO 0.43 -2.35 0.36 1.17 0.00 0.00 0.00 175.76 175.38 3pdz n LYS 13 N 5.22 0.29 -0.00 0.00 3.00 -0.98 -3.59 118.16 122.10 3pdz n LYS 13 Ca 0.04 0.00 -0.01 0.00 -0.00 0.00 0.00 58.31 58.34 3pdz n LYS 13 Cb 0.45 -1.35 -0.00 0.00 0.00 0.00 0.00 35.03 34.12 3pdz n LYS 13 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.40 175.69 3pdz n ASN 14 N 1.09 0.23 -0.31 3.14 2.85 -1.19 -4.56 115.26 116.51 3pdz n ASN 14 Ca 0.00 0.04 0.15 0.00 -0.11 0.00 0.00 54.58 54.66 3pdz n ASN 14 Cb 0.15 -0.32 0.34 0.00 1.24 0.00 0.00 39.78 41.18 3pdz n ASN 14 CO 0.00 0.00 0.00 -2.24 -2.11 0.00 0.00 177.26 172.91 3pdz h ASP 15 N -0.08 0.29 -5.27 1.20 2.03 -1.93 -3.44 116.42 109.21 3pdz h ASP 15 Ca 0.00 0.17 0.13 0.00 -0.73 0.00 0.00 57.03 56.60 3pdz h ASP 15 Cb 0.08 0.17 -0.05 0.00 -0.83 0.00 0.00 39.33 38.70 3pdz h ASP 15 CO 0.00 -0.07 0.46 0.21 -1.03 0.00 0.00 179.24 178.81 3pdz s ASN 16 N -5.10 -0.10 0.38 4.15 3.84 -1.26 -5.13 114.94 111.72 3pdz s ASN 16 Ca -0.11 -0.63 0.00 0.00 0.21 0.00 0.00 52.86 52.33 3pdz s ASN 16 Cb 0.26 0.57 0.00 0.00 -0.55 0.00 0.00 41.25 41.54 3pdz s ASN 16 CO 0.78 -1.10 0.00 -1.20 -2.79 0.00 0.00 177.10 172.79 3pdz n SER 17 N -0.85 0.00 -2.04 -4.21 7.64 -1.26 -4.45 113.62 108.44 3pdz n SER 17 Ca -0.05 -0.55 -0.01 0.00 1.01 0.00 0.00 58.87 59.27 3pdz n SER 17 Cb 0.60 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.80 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 -2.45 -3.43 4.32 -1.26 -1.77 117.00 112.41 3pdz n LEU 18 Ca 0.00 -0.03 -0.02 0.00 -0.02 0.00 0.00 56.01 55.93 3pdz n LEU 18 Cb 0.00 -0.02 0.10 0.00 -1.62 0.00 0.00 43.42 41.89 3pdz n LEU 18 CO 0.00 -0.52 0.60 0.61 -1.22 0.00 0.00 177.39 176.86 3pdz n GLY 19 N 4.83 1.80 3.49 -0.72 0.00 -1.26 -3.57 105.19 109.76 3pdz n GLY 19 Ca 0.00 -0.15 -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 3.27 -0.57 -0.61 2.07 -1.26 -0.68 121.20 123.54 3pdz s ILE 20 Ca 0.08 -0.63 -0.18 0.00 -1.41 0.00 0.00 60.65 58.50 3pdz s ILE 20 Cb 0.39 -2.32 0.10 0.00 0.13 0.00 0.00 42.46 40.76 3pdz s ILE 20 CO -0.11 0.58 0.65 -0.55 -1.91 0.00 0.00 174.94 173.60 3pdz s SER 21 N -0.58 6.19 0.27 4.50 0.15 -1.11 -4.89 113.70 118.22 3pdz s SER 21 Ca 0.08 -1.42 -0.03 0.00 0.70 0.00 0.00 55.95 55.27 3pdz s SER 21 Cb -0.11 -2.28 -0.05 0.00 -1.71 0.00 0.00 66.02 61.87 3pdz s SER 21 CO 0.01 -1.03 0.51 0.68 1.20 0.00 0.00 173.24 174.62 3pdz s VAL 22 N 2.45 5.08 0.23 4.45 -7.23 -1.26 -1.48 120.40 122.64 3pdz s VAL 22 Ca 0.10 -0.08 -0.02 0.00 -1.81 0.00 0.00 61.98 60.17 3pdz s VAL 22 Cb -0.25 -3.74 0.01 0.00 0.56 0.00 0.00 36.38 32.96 3pdz s VAL 22 CO 0.06 -0.29 0.33 1.07 -0.31 0.00 0.00 175.10 175.96 3pdz n THR 23 N -0.89 0.00 0.00 5.32 5.66 -1.20 -4.75 114.28 118.43 3pdz n THR 23 Ca -0.03 -1.11 0.00 0.00 -3.05 0.00 0.00 64.05 59.86 3pdz n THR 23 Cb 0.54 0.70 0.00 0.00 -1.55 0.00 0.00 70.33 70.02 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 -0.37 1.82 5.00 1.09 0.00 -1.26 -3.18 105.19 108.29 3pdz n GLY 24 Ca 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 0.02 1.71 -0.02 0.00 -1.23 -2.43 105.19 103.23 3pdz n GLY 25 Ca 0.00 -0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.79 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 0.51 -1.21 1.61 0.24 -1.26 -3.86 118.33 114.36 3pdz n VAL 26 Ca 0.00 -0.26 -0.29 0.00 -2.04 0.00 0.00 64.34 61.75 3pdz n VAL 26 Cb 0.00 0.00 -0.08 0.00 -1.47 0.00 0.00 33.84 32.29 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 1.16 7.46 0.09 -1.34 4.13 -1.26 -3.56 115.26 121.95 3pdz n ASN 27 Ca 0.07 -2.55 0.00 0.00 1.68 0.00 0.00 54.58 53.77 3pdz n ASN 27 Cb 0.19 -1.50 0.00 0.00 -1.54 0.00 0.00 39.78 36.92 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 0.28 0.00 0.00 177.26 177.95 3pdz n THR 28 N 3.13 0.00 -0.06 3.41 -1.04 -1.26 -4.90 114.28 113.56 3pdz n THR 28 Ca 0.65 0.00 -0.12 0.00 -2.04 0.00 0.00 64.05 62.55 3pdz n THR 28 Cb 0.48 -0.10 -0.05 0.00 -1.82 0.00 0.00 70.33 68.84 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 0.31 -2.87 8.00 0.87 -1.93 -3.45 113.55 114.48 3pdz h SER 29 Ca 0.00 -0.30 -0.01 0.00 -1.23 0.00 0.00 61.79 60.24 3pdz h SER 29 Cb 0.00 -0.08 0.00 0.00 -0.44 0.00 0.00 62.40 61.88 3pdz h SER 29 CO 0.00 0.54 0.01 1.33 -0.53 0.00 0.00 176.83 178.17 3pdz n VAL 30 N -4.72 0.00 -3.50 2.23 0.24 -1.23 -5.06 118.33 106.28 3pdz n VAL 30 Ca -0.05 -0.04 -0.37 0.00 -2.04 0.00 0.00 64.34 61.84 3pdz n VAL 30 Cb 0.22 -1.58 -0.07 0.00 -1.47 0.00 0.00 33.84 30.93 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 -2.68 4.23 0.65 7.34 1.81 -1.26 -4.81 118.95 124.22 3pdz s ARG 31 Ca 0.02 0.11 0.00 0.00 -1.72 0.00 0.00 55.73 54.14 3pdz s ARG 31 Cb -0.00 -3.46 0.00 0.00 -0.45 0.00 0.00 34.95 31.04 3pdz s ARG 31 CO 0.01 0.15 0.00 0.72 -0.68 0.00 0.00 175.30 175.51 3pdz n HIS 32 N 3.86 0.00 -1.79 -0.53 8.25 -1.26 -2.15 115.22 121.60 3pdz n HIS 32 Ca -0.11 0.00 -0.03 0.00 -0.26 0.00 0.00 57.72 57.32 3pdz n HIS 32 Cb 0.52 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.60 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 0.01 3.88 -1.41 0.00 -1.26 -3.98 105.19 102.43 3pdz n GLY 33 Ca 0.00 -0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.49 2.13 0.21 -0.02 0.00 -0.91 -2.59 107.32 105.65 3pdz s GLY 34 Ca 0.00 -0.30 -0.04 0.00 0.00 0.00 0.00 44.72 44.38 3pdz s GLY 34 CO -0.00 -0.15 0.46 -1.50 0.00 0.00 0.00 173.10 171.90 3pdz s ILE 35 N -1.98 5.10 -0.21 0.90 2.07 -1.24 -3.55 121.20 122.29 3pdz s ILE 35 Ca 0.48 -0.01 -0.04 0.00 -1.41 0.00 0.00 60.65 59.68 3pdz s ILE 35 Cb -0.11 -3.68 0.07 0.00 0.13 0.00 0.00 42.46 38.87 3pdz s ILE 35 CO 0.24 -0.14 0.07 -0.31 -1.91 0.00 0.00 174.94 172.89 3pdz s TYR 36 N -1.86 0.72 0.69 3.50 1.51 -1.19 -2.24 117.35 118.48 3pdz s TYR 36 Ca 0.42 -0.75 -0.17 0.00 -1.01 0.00 0.00 57.07 55.57 3pdz s TYR 36 Cb -0.11 -0.95 -0.02 0.00 -0.11 0.00 0.00 41.96 40.77 3pdz s TYR 36 CO 0.27 -0.62 0.91 1.33 -1.11 0.00 0.00 175.55 176.32 3pdz n VAL 37 N 5.13 2.99 -0.02 0.71 0.24 -1.19 -3.22 118.33 122.98 3pdz n VAL 37 Ca -0.07 -0.42 -0.20 0.00 -2.04 0.00 0.00 64.34 61.61 3pdz n VAL 37 Cb 0.47 -1.07 -0.13 0.00 -1.47 0.00 0.00 33.84 31.64 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 -0.05 0.16 -1.96 7.34 1.63 -1.55 1.85 116.57 123.98 3pdz h LYS 38 Ca -0.47 -0.27 0.27 0.00 -0.85 0.00 0.00 60.65 59.32 3pdz h LYS 38 Cb 1.35 0.10 -0.09 0.00 -0.60 0.00 0.00 32.23 32.99 3pdz h LYS 38 CO 0.47 1.13 0.72 0.00 -3.45 0.00 0.00 179.45 178.32 3pdz s ALA 39 N -2.39 -2.02 -0.40 5.00 0.00 -1.18 -4.35 121.76 116.41 3pdz s ALA 39 Ca -0.20 0.27 -0.17 0.00 0.00 0.00 0.00 51.96 51.86 3pdz s ALA 39 Cb 0.03 0.59 0.01 0.00 0.00 0.00 0.00 23.12 23.74 3pdz s ALA 39 CO 0.73 -1.07 0.41 0.14 0.00 0.00 0.00 175.76 175.97 3pdz s VAL 40 N -2.51 5.12 -0.28 0.00 -7.23 -1.26 -2.76 120.40 111.47 3pdz s VAL 40 Ca 0.18 -0.25 -0.29 0.00 -1.81 0.00 0.00 61.98 59.81 3pdz s VAL 40 Cb 0.01 -3.97 0.01 0.00 0.56 0.00 0.00 36.38 32.99 3pdz s VAL 40 CO -0.00 -0.33 1.15 -0.63 -0.31 0.00 0.00 175.10 174.98 3pdz s ILE 41 N 2.08 4.41 -0.23 -0.62 1.09 0.15 -4.90 121.20 123.19 3pdz s ILE 41 Ca 0.12 1.64 -0.01 0.00 -1.10 0.00 0.00 60.65 61.30 3pdz s ILE 41 Cb -0.17 -4.29 -0.01 0.00 -1.06 0.00 0.00 42.46 36.93 3pdz s ILE 41 CO 0.13 -0.40 1.28 -2.65 -0.10 0.00 0.00 174.94 173.20 3pdz n PRO 42 N 6.87 0.53 0.00 2.79 -0.02 -1.26 -3.08 135.00 140.82 3pdz n PRO 42 Ca 0.13 -0.73 0.00 0.00 -2.02 0.00 0.00 63.50 60.88 3pdz n PRO 42 Cb 0.47 -2.10 0.00 0.00 -0.02 0.00 0.00 33.50 31.84 3pdz n PRO 42 CO 0.00 0.00 0.00 0.94 1.98 0.00 0.00 175.50 178.42 3pdz n GLN 43 N 4.76 0.00 -2.41 -0.52 7.27 -1.26 -5.05 117.38 120.16 3pdz n GLN 43 Ca 0.11 0.00 -0.25 0.00 0.07 0.00 0.00 57.00 56.93 3pdz n GLN 43 Cb 0.03 -0.09 0.05 0.00 2.41 0.00 0.00 30.24 32.64 3pdz n GLN 43 CO 0.00 0.00 0.00 0.20 0.07 0.00 0.00 177.06 177.33 3pdz s GLY 44 N -3.40 1.68 0.30 1.69 0.00 -1.18 -4.95 107.32 101.47 3pdz s GLY 44 Ca 0.00 -0.94 0.17 0.00 0.00 0.00 0.00 44.72 43.96 3pdz s GLY 44 CO 0.00 -0.61 1.50 0.00 0.00 0.00 0.00 173.10 173.98 3pdz n ALA 45 N -2.63 0.90 0.11 3.20 0.00 -0.73 -2.42 120.51 118.94 3pdz n ALA 45 Ca 0.06 0.16 -0.10 0.00 0.00 0.00 0.00 53.44 53.57 3pdz n ALA 45 Cb 0.59 -1.12 -0.06 0.00 0.00 0.00 0.00 19.45 18.86 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 1.73 -0.35 -0.77 0.00 0.00 -1.78 -2.73 119.26 115.36 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 0.19 0.14 -0.06 0.00 0.00 0.00 0.00 17.79 18.06 3pdz h ALA 46 CO 0.00 -0.39 0.47 1.05 0.00 0.00 0.00 179.25 180.37 3pdz h GLU 47 N -0.96 0.85 0.00 0.00 -0.00 -1.65 1.02 114.58 113.83 3pdz h GLU 47 Ca -0.04 -0.05 0.00 0.00 -0.00 0.00 0.00 59.36 59.27 3pdz h GLU 47 Cb 0.48 -0.19 0.00 0.00 -0.00 0.00 0.00 28.75 29.04 3pdz h GLU 47 CO 0.06 0.56 0.00 0.45 -0.00 0.00 0.00 179.01 180.08 3pdz n SER 48 N -4.67 0.00 -0.33 3.06 2.88 -1.14 -2.57 113.62 110.85 3pdz n SER 48 Ca 0.10 0.96 -0.01 0.00 -1.33 0.00 0.00 58.87 58.60 3pdz n SER 48 Cb 0.15 -0.46 0.12 0.00 -0.75 0.00 0.00 64.21 63.27 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 0.94 -1.08 -3.46 5.19 -1.45 -3.47 116.42 113.09 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 -0.21 0.00 0.00 0.18 0.00 0.00 39.33 39.30 3pdz h ASP 49 CO 0.00 0.64 0.00 0.61 -3.12 0.00 0.00 179.24 177.37 3pdz n GLY 50 N -1.34 0.90 0.07 2.75 0.00 0.35 -5.00 105.19 102.92 3pdz n GLY 50 Ca 0.12 -0.63 -0.14 0.00 0.00 0.00 0.00 46.02 45.37 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 -7.38 1.61 2.47 -1.85 -3.46 114.38 105.76 3pdz h ARG 51 Ca 0.00 0.00 -0.49 0.00 -1.26 0.00 0.00 59.98 58.23 3pdz h ARG 51 Cb 0.96 0.00 0.07 0.00 -1.65 0.00 0.00 29.97 29.35 3pdz h ARG 51 CO 0.00 0.96 0.38 -1.50 0.56 0.00 0.00 179.97 180.36 3pdz s ILE 52 N -2.26 3.85 0.10 2.04 1.10 -1.26 -4.88 121.20 119.89 3pdz s ILE 52 Ca -0.18 0.51 -0.09 0.00 -0.51 0.00 0.00 60.65 60.37 3pdz s ILE 52 Cb -0.03 -3.58 -0.00 0.00 0.15 0.00 0.00 42.46 39.00 3pdz s ILE 52 CO 0.67 -0.74 0.21 -1.00 -2.11 0.00 0.00 174.94 171.97 3pdz s HIS 53 N -3.25 0.17 0.12 3.50 3.76 -1.26 -4.94 115.29 113.39 3pdz s HIS 53 Ca 0.56 -0.59 -0.34 0.00 -0.15 0.00 0.00 55.06 54.54 3pdz s HIS 53 Cb -0.11 -0.04 -0.17 0.00 1.11 0.00 0.00 32.58 33.36 3pdz s HIS 53 CO 0.51 -0.58 1.00 1.63 -0.85 0.00 0.00 174.74 176.45 3pdz n LYS 54 N -0.09 0.53 -2.96 1.40 5.02 -1.26 -1.02 118.16 119.77 3pdz n LYS 54 Ca -0.14 0.19 -0.18 0.00 -2.02 0.00 0.00 58.31 56.16 3pdz n LYS 54 Cb 0.63 -1.58 -0.00 0.00 -0.02 0.00 0.00 35.03 34.05 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 -0.49 3.72 0.72 0.00 0.63 -4.80 105.19 106.83 3pdz n GLY 55 Ca 0.17 0.05 -0.42 0.00 0.00 0.00 0.00 46.02 45.83 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 -1.05 1.61 -1.08 -0.19 -4.36 116.67 115.84 3pdz s ASP 56 Ca 0.22 2.53 -0.21 0.00 -0.52 0.00 0.00 52.55 54.58 3pdz s ASP 56 Cb -0.12 -2.59 0.08 0.00 -1.46 0.00 0.00 42.92 38.83 3pdz s ASP 56 CO 0.27 -0.76 1.42 -0.60 0.52 0.00 0.00 175.17 176.03 3pdz s ARG 57 N 0.98 3.68 -0.41 4.34 3.52 -1.05 -3.15 118.95 126.86 3pdz s ARG 57 Ca 0.67 -1.49 -0.29 0.00 -0.13 0.00 0.00 55.73 54.50 3pdz s ARG 57 Cb -0.41 -5.27 0.02 0.00 -1.56 0.00 0.00 34.95 27.73 3pdz s ARG 57 CO 0.32 -2.09 1.15 0.14 -0.81 0.00 0.00 175.30 174.01 3pdz s VAL 58 N 4.14 4.27 -0.52 7.11 -7.23 -0.95 0.37 120.40 127.59 3pdz s VAL 58 Ca 0.44 1.37 0.14 0.00 -1.81 0.00 0.00 61.98 62.12 3pdz s VAL 58 Cb -0.01 -4.48 -0.16 0.00 0.56 0.00 0.00 36.38 32.29 3pdz s VAL 58 CO -0.07 -0.79 0.53 0.18 -0.31 0.00 0.00 175.10 174.64 3pdz n LEU 59 N 7.59 0.52 -3.72 1.32 4.77 -0.99 -3.71 117.00 122.77 3pdz n LEU 59 Ca 0.13 -0.41 -0.14 0.00 -0.03 0.00 0.00 56.01 55.56 3pdz n LEU 59 Cb 0.48 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.48 3pdz n LEU 59 CO 0.67 0.13 0.09 0.00 -1.33 0.00 0.00 177.39 176.95 3pdz s ALA 60 N -2.41 -0.97 -0.33 -1.18 0.00 -0.44 0.16 121.76 116.59 3pdz s ALA 60 Ca 0.03 0.73 -0.01 0.00 0.00 0.00 0.00 51.96 52.71 3pdz s ALA 60 Cb 0.10 -0.20 0.13 0.00 0.00 0.00 0.00 23.12 23.15 3pdz s ALA 60 CO 0.56 -0.25 0.18 0.08 0.00 0.00 0.00 175.76 176.33 3pdz s VAL 61 N -0.76 0.11 -0.86 0.00 1.01 -1.02 -1.71 120.40 117.16 3pdz s VAL 61 Ca -0.08 -1.40 0.00 0.00 0.00 0.00 0.00 61.98 60.49 3pdz s VAL 61 Cb -0.04 -1.10 0.00 0.00 0.00 0.00 0.00 36.38 35.24 3pdz s VAL 61 CO 0.04 -0.89 0.00 0.59 0.00 0.00 0.00 175.10 174.83 3pdz n ASN 62 N 4.45 -4.33 0.00 3.32 5.03 0.10 -2.52 115.26 121.32 3pdz n ASN 62 Ca 0.06 0.20 0.00 0.00 0.87 0.00 0.00 54.58 55.71 3pdz n ASN 62 Cb 0.39 -2.55 0.00 0.00 -1.02 0.00 0.00 39.78 36.60 3pdz n ASN 62 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3pdz n GLY 63 N -1.52 0.92 3.42 7.41 0.00 -1.26 -5.06 105.19 109.10 3pdz n GLY 63 Ca -0.08 0.00 -0.44 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 4.80 0.24 1.61 0.11 -1.05 -5.02 120.40 119.09 3pdz s VAL 64 Ca 0.00 -0.63 -0.31 0.00 -2.93 0.00 0.00 61.98 58.11 3pdz s VAL 64 Cb 0.00 -4.40 -0.13 0.00 -1.53 0.00 0.00 36.38 30.32 3pdz s VAL 64 CO 0.00 -0.97 1.53 -1.20 -3.33 0.00 0.00 175.10 171.13 3pdz n SER 65 N 6.37 3.28 0.12 3.54 7.64 -1.26 -2.44 113.62 130.88 3pdz n SER 65 Ca -0.07 1.13 0.12 0.00 1.01 0.00 0.00 58.87 61.05 3pdz n SER 65 Cb 0.44 -1.49 0.05 0.00 -1.01 0.00 0.00 64.21 62.20 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 4.93 0.00 -8.19 -3.43 7.12 0.12 -3.46 115.31 112.40 3pdz h LEU 66 Ca -0.45 -0.03 -0.38 0.00 0.13 0.00 0.00 57.88 57.15 3pdz h LEU 66 Cb 1.25 0.00 -0.06 0.00 -0.53 0.00 0.00 40.66 41.32 3pdz h LEU 66 CO 0.81 0.01 1.53 -0.62 -0.13 0.00 0.00 178.44 180.05 3pdz n GLU 67 N -2.68 0.31 0.00 1.25 4.71 -1.26 -2.77 120.64 120.20 3pdz n GLU 67 Ca 0.01 -0.14 0.00 0.00 -0.01 0.00 0.00 57.16 57.03 3pdz n GLU 67 Cb 0.53 -2.14 0.00 0.00 -1.01 0.00 0.00 31.44 28.82 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 3pdz n GLY 68 N 6.18 0.70 3.58 0.62 0.00 -1.25 -4.98 105.19 110.04 3pdz n GLY 68 Ca 0.57 -0.77 -0.06 0.00 0.00 0.00 0.00 46.02 45.76 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 -2.00 0.39 4.61 0.00 -1.07 -5.01 121.76 117.56 3pdz s ALA 69 Ca 0.00 1.51 0.00 0.00 0.00 0.00 0.00 51.96 53.47 3pdz s ALA 69 Cb 0.00 -0.29 0.02 0.00 0.00 0.00 0.00 23.12 22.85 3pdz s ALA 69 CO 0.00 -0.52 0.11 0.25 0.00 0.00 0.00 175.76 175.61 3pdz n THR 70 N 0.11 0.00 0.47 0.00 -2.24 -1.26 -4.09 114.28 107.27 3pdz n THR 70 Ca -0.04 -0.18 -0.19 0.00 -2.27 0.00 0.00 64.05 61.37 3pdz n THR 70 Cb 0.59 -1.29 -0.09 0.00 -2.10 0.00 0.00 70.33 67.44 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 -0.37 -1.16 -0.89 4.78 2.76 -1.65 -1.72 115.15 116.90 3pdz h HIS 71 Ca -0.04 -0.02 0.18 0.00 -2.20 0.00 0.00 60.37 58.29 3pdz h HIS 71 Cb 0.14 0.39 -0.07 0.00 1.55 0.00 0.00 27.41 29.42 3pdz h HIS 71 CO 0.00 -0.70 0.58 -0.22 -1.30 0.00 0.00 177.93 176.29 3pdz h LYS 72 N -1.21 0.50 0.42 5.26 3.64 -1.95 0.56 116.57 123.80 3pdz h LYS 72 Ca -0.12 -0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.21 3pdz h LYS 72 Cb 0.93 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 32.64 3pdz h LYS 72 CO 0.19 0.33 -0.22 1.96 -2.27 0.00 0.00 179.45 179.44 3pdz h GLN 73 N 0.52 -0.57 -0.42 1.90 4.20 -1.84 -1.27 115.11 117.63 3pdz h GLN 73 Ca 0.46 0.04 -0.05 0.00 0.06 0.00 0.00 58.65 59.16 3pdz h GLN 73 Cb 0.98 0.13 -0.02 0.00 0.30 0.00 0.00 27.48 28.87 3pdz h GLN 73 CO -0.20 -0.38 0.07 0.00 -0.67 0.00 0.00 178.83 177.65 3pdz h ALA 74 N -0.02 0.55 -0.96 3.87 0.00 -0.35 -2.33 119.26 120.02 3pdz h ALA 74 Ca -0.05 -0.22 0.31 0.00 0.00 0.00 0.00 54.91 54.94 3pdz h ALA 74 Cb 0.47 -0.16 -0.16 0.00 0.00 0.00 0.00 17.79 17.94 3pdz h ALA 74 CO 0.08 0.27 0.38 -0.24 0.00 0.00 0.00 179.25 179.74 3pdz h VAL 75 N 0.55 0.20 -0.36 0.00 3.04 0.31 1.46 116.25 121.44 3pdz h VAL 75 Ca 0.13 -0.06 -0.08 0.00 -1.01 0.00 0.00 66.70 65.68 3pdz h VAL 75 Cb 0.37 0.01 -0.01 0.00 -2.01 0.00 0.00 31.29 29.65 3pdz h VAL 75 CO 0.01 0.03 -0.09 -0.33 -1.01 0.00 0.00 177.57 176.18 3pdz h GLU 76 N 0.18 0.70 0.56 4.17 5.08 -0.72 -1.63 114.58 122.92 3pdz h GLU 76 Ca 0.68 -0.27 -0.03 0.00 -1.00 0.00 0.00 59.36 58.75 3pdz h GLU 76 Cb 1.55 -0.04 0.01 0.00 0.50 0.00 0.00 28.75 30.76 3pdz h GLU 76 CO -0.70 0.85 -0.27 1.79 -1.00 0.00 0.00 179.01 179.68 3pdz h THR 77 N 0.49 0.36 -0.55 1.13 1.35 0.22 1.33 112.91 117.25 3pdz h THR 77 Ca 0.09 -0.28 0.09 0.00 -0.55 0.00 0.00 66.41 65.76 3pdz h THR 77 Cb 0.60 0.46 -0.07 0.00 -1.73 0.00 0.00 68.15 67.40 3pdz h THR 77 CO 0.04 0.04 0.14 -0.07 -0.25 0.00 0.00 175.52 175.41 3pdz h LEU 78 N -0.95 0.06 0.48 3.87 3.38 -0.16 -2.86 115.31 119.13 3pdz h LEU 78 Ca -0.08 0.09 -0.02 0.00 0.09 0.00 0.00 57.88 57.96 3pdz h LEU 78 Cb 0.64 0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.51 3pdz h LEU 78 CO 0.13 0.05 -0.23 -0.09 0.09 0.00 0.00 178.44 178.39 3pdz h ARG 79 N 0.29 -0.62 -4.01 1.13 2.43 -1.26 -3.34 114.38 109.00 3pdz h ARG 79 Ca 0.28 0.04 -0.33 0.00 -0.81 0.00 0.00 59.98 59.16 3pdz h ARG 79 Cb 0.37 0.14 0.03 0.00 -0.42 0.00 0.00 29.97 30.10 3pdz h ARG 79 CO -0.33 -0.34 1.85 0.09 -1.51 0.00 0.00 179.97 179.73 3pdz n ASN 80 N -5.22 2.35 0.00 -3.80 3.02 0.46 -4.47 115.26 107.59 3pdz n ASN 80 Ca -0.10 -2.30 0.00 0.00 -0.03 0.00 0.00 54.58 52.16 3pdz n ASN 80 Cb 0.29 -0.82 0.00 0.00 -0.61 0.00 0.00 39.78 38.65 3pdz n ASN 80 CO 0.00 0.00 0.00 0.35 -2.62 0.00 0.00 177.26 174.99 3pdz n THR 81 N 5.15 0.00 0.00 3.41 -2.24 -1.24 -4.80 114.28 114.55 3pdz n THR 81 Ca 0.31 0.08 0.00 0.00 -2.27 0.00 0.00 64.05 62.17 3pdz n THR 81 Cb 0.17 -0.79 0.00 0.00 -2.10 0.00 0.00 70.33 67.61 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 2.36 1.34 0.00 3.38 0.00 -1.26 -4.88 105.19 106.13 3pdz n GLY 82 Ca 0.00 -0.93 0.00 0.00 0.00 0.00 0.00 46.02 45.09 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 -4.22 1.61 3.00 -1.26 -4.45 117.38 112.05 3pdz n GLN 83 Ca 0.00 0.00 -0.23 0.00 -0.01 0.00 0.00 57.00 56.76 3pdz n GLN 83 Cb 0.00 -0.86 -0.06 0.00 0.00 0.00 0.00 30.24 29.32 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 -0.72 3.84 -1.11 5.09 1.01 -1.26 -2.33 120.40 124.92 3pdz s VAL 84 Ca 0.00 -1.68 -0.10 0.00 0.00 0.00 0.00 61.98 60.20 3pdz s VAL 84 Cb 0.00 -3.05 0.25 0.00 0.00 0.00 0.00 36.38 33.58 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 -2.20 5.79 -1.14 2.92 1.01 0.52 -4.60 120.40 122.70 3pdz s VAL 85 Ca 0.32 -3.20 -0.11 0.00 0.00 0.00 0.00 61.98 58.99 3pdz s VAL 85 Cb -0.07 -4.66 0.25 0.00 0.00 0.00 0.00 36.38 31.90 3pdz s VAL 85 CO 0.22 -1.26 1.20 -2.28 0.00 0.00 0.00 175.10 172.97 3pdz s HIS 86 N -0.60 4.05 -0.25 5.22 5.04 -1.25 -0.96 115.29 126.53 3pdz s HIS 86 Ca 0.32 -2.52 -0.09 0.00 -1.54 0.00 0.00 55.06 51.23 3pdz s HIS 86 Cb -0.09 -3.97 -0.04 0.00 0.04 0.00 0.00 32.58 28.52 3pdz s HIS 86 CO -0.07 -1.08 0.11 -0.51 -2.34 0.00 0.00 174.74 170.86 3pdz s LEU 87 N -0.44 3.68 -0.52 8.88 1.43 -0.28 0.02 118.68 131.44 3pdz s LEU 87 Ca 0.34 -0.11 -0.16 0.00 -1.03 0.00 0.00 54.13 53.16 3pdz s LEU 87 Cb -0.08 -2.00 0.10 0.00 0.03 0.00 0.00 46.19 44.25 3pdz s LEU 87 CO -0.06 -0.02 0.51 -0.76 0.23 0.00 0.00 176.35 176.25 3pdz s LEU 88 N 1.55 5.83 0.00 1.79 1.02 -0.70 0.19 118.68 128.36 3pdz s LEU 88 Ca 0.06 -1.54 0.00 0.00 0.02 0.00 0.00 54.13 52.67 3pdz s LEU 88 Cb -0.15 -2.23 0.00 0.00 0.02 0.00 0.00 46.19 43.83 3pdz s LEU 88 CO 0.06 -0.83 0.00 0.18 0.02 0.00 0.00 176.35 175.77 3pdz n LEU 89 N 5.45 0.00 -3.86 1.79 4.77 0.41 -1.32 117.00 124.24 3pdz n LEU 89 Ca -0.12 0.00 -0.12 0.00 -0.03 0.00 0.00 56.01 55.73 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 0.53 -0.08 -0.33 -0.70 -1.33 0.00 0.00 177.39 175.47 3pdz s GLU 90 N 1.39 0.03 -0.49 3.23 2.12 0.16 -1.28 118.70 123.85 3pdz s GLU 90 Ca 0.00 0.04 -0.32 0.00 0.36 0.00 0.00 54.97 55.06 3pdz s GLU 90 Cb 0.00 -0.00 -0.12 0.00 0.26 0.00 0.00 34.13 34.27 3pdz s GLU 90 CO 0.00 -0.01 2.34 1.17 -0.54 0.00 0.00 175.26 178.22 3pdz n LYS 91 N 3.14 0.94 -2.19 4.30 3.00 -0.87 -2.53 118.16 123.96 3pdz n LYS 91 Ca -0.13 0.18 -0.42 0.00 -0.00 0.00 0.00 58.31 57.94 3pdz n LYS 91 Cb 0.59 -2.61 -0.03 0.00 0.00 0.00 0.00 35.03 32.98 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 8.99 1.99 -1.02 3.14 0.00 -1.26 -4.56 107.32 114.59 3pdz s GLY 92 Ca 1.10 1.09 -0.19 0.00 0.00 0.00 0.00 44.72 46.73 3pdz s GLY 92 CO 0.42 2.34 1.31 1.20 0.00 0.00 0.00 173.10 178.37 3pdz s GLN 93 N 1.18 3.70 0.52 2.90 -0.21 -1.26 -4.97 119.66 121.52 3pdz s GLN 93 Ca 0.64 -1.73 -0.21 0.00 0.02 0.00 0.00 55.36 54.08 3pdz s GLN 93 Cb -0.36 -5.11 -0.06 0.00 1.00 0.00 0.00 33.01 28.48 3pdz s GLN 93 CO 0.30 -1.93 1.20 0.45 -2.12 0.00 0.00 175.29 173.19 3pdz s SER 94 N 3.92 5.73 0.37 5.90 0.15 -1.26 -4.91 113.70 123.60 3pdz s SER 94 Ca 0.39 2.37 0.13 0.00 0.70 0.00 0.00 55.95 59.54 3pdz s SER 94 Cb -0.03 -2.60 0.93 0.00 -1.71 0.00 0.00 66.02 62.61 3pdz s SER 94 CO -0.07 -1.23 1.83 -0.65 1.20 0.00 0.00 173.24 174.33 3pdz h PRO 95 N 1.54 0.55 -0.02 5.44 0.11 -2.01 -3.55 132.00 134.06 3pdz h PRO 95 Ca -0.50 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.58 3pdz h PRO 95 Cb 1.27 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.26 3pdz h PRO 95 CO 0.58 0.36 0.00 0.25 -0.21 0.00 0.00 178.00 178.98