#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 0.82 0.00 0.54 0.00 -1.26 -5.14 118.16 113.11 3pdz n LYS 2 Ca 0.00 -2.68 0.00 0.00 -0.00 0.00 0.00 58.31 55.63 3pdz n LYS 2 Cb 0.00 -1.35 0.00 0.00 -0.00 0.00 0.00 35.03 33.68 3pdz n LYS 2 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.40 177.05 3pdz n PRO 3 N 1.14 -1.32 0.00 -1.58 -0.04 -1.26 -4.26 135.00 127.68 3pdz n PRO 3 Ca 0.17 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.63 3pdz n PRO 3 Cb 0.60 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.06 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 1.27 3.13 3.78 0.55 0.00 -1.26 -5.01 105.19 107.65 3pdz n GLY 4 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.05 4.43 -0.03 1.61 2.15 -1.26 -4.81 116.67 117.71 3pdz s ASP 5 Ca 0.00 1.53 -0.01 0.00 0.43 0.00 0.00 52.55 54.50 3pdz s ASP 5 Cb 0.00 -2.27 -0.04 0.00 -0.30 0.00 0.00 42.92 40.31 3pdz s ASP 5 CO 0.00 -2.04 0.07 -0.63 -0.17 0.00 0.00 175.17 172.40 3pdz s ILE 6 N -3.02 4.73 0.14 4.11 1.09 -1.26 -1.73 121.20 125.26 3pdz s ILE 6 Ca 0.61 -0.33 -0.02 0.00 -1.10 0.00 0.00 60.65 59.81 3pdz s ILE 6 Cb -0.16 -3.13 -0.04 0.00 -1.06 0.00 0.00 42.46 38.08 3pdz s ILE 6 CO 0.55 0.41 0.08 0.72 -0.10 0.00 0.00 174.94 176.61 3pdz s PHE 7 N -1.13 0.85 0.02 3.97 -0.12 -0.45 -4.90 117.98 116.22 3pdz s PHE 7 Ca 0.21 -1.21 0.04 0.00 -0.05 0.00 0.00 56.93 55.92 3pdz s PHE 7 Cb -0.12 -0.45 -0.02 0.00 -0.63 0.00 0.00 43.02 41.80 3pdz s PHE 7 CO 0.11 -0.55 -0.13 -1.83 -0.05 0.00 0.00 175.22 172.77 3pdz s GLU 8 N -4.05 0.98 -0.33 1.99 -1.05 -1.26 0.20 118.70 115.18 3pdz s GLU 8 Ca 0.25 -0.62 -0.12 0.00 -0.15 0.00 0.00 54.97 54.33 3pdz s GLU 8 Cb 0.07 -0.97 -0.01 0.00 -0.44 0.00 0.00 34.13 32.78 3pdz s GLU 8 CO 0.02 0.25 0.21 0.54 0.95 0.00 0.00 175.26 177.24 3pdz s VAL 9 N -0.60 5.04 -0.96 1.83 0.11 0.52 -4.91 120.40 121.43 3pdz s VAL 9 Ca 0.03 -0.29 -0.02 0.00 -2.93 0.00 0.00 61.98 58.77 3pdz s VAL 9 Cb -0.07 -3.58 0.28 0.00 -1.53 0.00 0.00 36.38 31.48 3pdz s VAL 9 CO 0.00 0.02 1.19 1.21 -3.33 0.00 0.00 175.10 174.19 3pdz n GLU 10 N 5.06 3.71 -2.49 1.54 2.13 -1.22 -0.41 120.64 128.96 3pdz n GLU 10 Ca -0.13 -4.57 -0.25 0.00 0.66 0.00 0.00 57.16 52.87 3pdz n GLU 10 Cb 0.49 -2.44 0.04 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 -2.41 3.22 -0.72 4.31 2.96 0.11 -4.85 118.68 121.30 3pdz s LEU 11 Ca 0.33 0.48 -0.17 0.00 -0.22 0.00 0.00 54.13 54.54 3pdz s LEU 11 Cb 0.04 -3.29 0.14 0.00 0.50 0.00 0.00 46.19 43.59 3pdz s LEU 11 CO 0.03 -1.12 0.78 0.00 -1.32 0.00 0.00 176.35 174.72 3pdz s ALA 12 N -2.93 3.62 0.58 5.97 0.00 -1.26 0.17 121.76 127.90 3pdz s ALA 12 Ca 0.55 -2.67 0.27 0.00 0.00 0.00 0.00 51.96 50.11 3pdz s ALA 12 Cb -0.10 -3.60 1.67 0.00 0.00 0.00 0.00 23.12 21.08 3pdz s ALA 12 CO 0.43 -2.42 2.18 -0.22 0.00 0.00 0.00 175.76 175.72 3pdz h LYS 13 N 8.70 0.00 0.01 0.00 3.11 -1.62 -1.10 116.57 125.67 3pdz h LYS 13 Ca -0.10 0.00 -0.11 0.00 -2.81 0.00 0.00 60.65 57.64 3pdz h LYS 13 Cb 1.06 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 32.28 3pdz h LYS 13 CO 1.00 0.00 -0.57 -0.91 -2.81 0.00 0.00 179.45 176.16 3pdz h ASN 14 N 0.00 0.04 -0.88 4.20 2.35 -0.40 -3.36 115.58 117.53 3pdz h ASN 14 Ca 0.04 -0.81 0.08 0.00 -0.55 0.00 0.00 56.30 55.06 3pdz h ASN 14 Cb 0.21 -0.01 -0.07 0.00 0.05 0.00 0.00 38.32 38.50 3pdz h ASN 14 CO -0.00 1.23 0.54 0.44 -1.65 0.00 0.00 177.43 177.99 3pdz h ASP 15 N -0.94 0.81 -4.70 5.81 5.19 -1.76 -3.45 116.42 117.39 3pdz h ASP 15 Ca -0.15 0.03 0.08 0.00 -0.62 0.00 0.00 57.03 56.37 3pdz h ASP 15 Cb 1.18 -0.13 -0.15 0.00 0.18 0.00 0.00 39.33 40.40 3pdz h ASP 15 CO -0.07 0.49 0.43 0.21 -3.12 0.00 0.00 179.24 177.18 3pdz s ASN 16 N -5.71 -0.42 0.58 6.45 2.47 -0.44 -5.11 114.94 112.76 3pdz s ASN 16 Ca -0.12 0.04 0.00 0.00 0.42 0.00 0.00 52.86 53.19 3pdz s ASN 16 Cb 0.19 0.43 0.00 0.00 -1.45 0.00 0.00 41.25 40.42 3pdz s ASN 16 CO 0.79 -0.68 0.00 -1.20 -3.72 0.00 0.00 177.10 172.29 3pdz n SER 17 N -0.19 0.00 -3.22 -4.21 7.64 -1.26 -3.82 113.62 108.55 3pdz n SER 17 Ca -0.11 -0.83 -0.09 0.00 1.01 0.00 0.00 58.87 58.85 3pdz n SER 17 Cb 0.62 0.00 0.04 0.00 -1.01 0.00 0.00 64.21 63.86 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 -2.60 -3.43 7.99 -1.26 -2.41 117.00 115.29 3pdz n LEU 18 Ca 0.00 -1.02 -0.04 0.00 -0.01 0.00 0.00 56.01 54.94 3pdz n LEU 18 Cb 0.00 -0.24 0.11 0.00 -0.11 0.00 0.00 43.42 43.18 3pdz n LEU 18 CO 0.00 -0.66 0.57 0.61 -1.51 0.00 0.00 177.39 176.40 3pdz n GLY 19 N 1.72 1.43 3.52 -0.72 0.00 -1.26 -3.97 105.19 105.90 3pdz n GLY 19 Ca 0.07 -0.13 -0.33 0.00 0.00 0.00 0.00 46.02 45.63 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 0.14 3.32 -0.55 -0.61 2.07 -1.26 -1.91 121.20 122.40 3pdz s ILE 20 Ca 0.13 -0.64 -0.19 0.00 -1.41 0.00 0.00 60.65 58.53 3pdz s ILE 20 Cb 0.38 -2.33 0.08 0.00 0.13 0.00 0.00 42.46 40.72 3pdz s ILE 20 CO -0.10 0.58 0.67 -0.55 -1.91 0.00 0.00 174.94 173.63 3pdz s SER 21 N -0.80 6.20 0.16 4.50 0.15 -1.17 -4.91 113.70 117.82 3pdz s SER 21 Ca 0.12 -1.21 -0.07 0.00 0.70 0.00 0.00 55.95 55.48 3pdz s SER 21 Cb -0.11 -2.30 -0.06 0.00 -1.71 0.00 0.00 66.02 61.85 3pdz s SER 21 CO 0.01 -1.02 0.44 0.68 1.20 0.00 0.00 173.24 174.56 3pdz s VAL 22 N 2.65 5.07 0.08 4.45 -7.23 -1.26 -1.00 120.40 123.16 3pdz s VAL 22 Ca 0.13 0.27 -0.12 0.00 -1.81 0.00 0.00 61.98 60.45 3pdz s VAL 22 Cb -0.22 -3.63 0.01 0.00 0.56 0.00 0.00 36.38 33.11 3pdz s VAL 22 CO 0.09 0.06 0.28 0.42 -0.31 0.00 0.00 175.10 175.63 3pdz s THR 23 N -1.66 0.10 0.09 5.32 -4.23 -1.14 -4.73 115.64 109.40 3pdz s THR 23 Ca 0.41 -0.85 0.00 0.00 -1.18 0.00 0.00 61.69 60.08 3pdz s THR 23 Cb -0.12 -1.14 0.00 0.00 1.34 0.00 0.00 72.50 72.58 3pdz s THR 23 CO 0.22 -0.47 0.00 0.61 -0.54 0.00 0.00 174.62 174.44 3pdz n GLY 24 N 0.15 -4.76 0.00 3.99 0.00 -1.26 -3.04 105.19 100.27 3pdz n GLY 24 Ca -0.17 -0.33 0.00 0.00 0.00 0.00 0.00 46.02 45.52 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 1.20 0.23 2.98 -0.02 0.00 -1.26 -1.42 105.19 106.90 3pdz n GLY 25 Ca 0.00 -0.13 -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 -1.18 0.00 -1.34 1.61 0.24 -1.26 -3.80 118.33 112.60 3pdz n VAL 26 Ca 0.00 -0.49 -0.24 0.00 -2.04 0.00 0.00 64.34 61.57 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 -0.46 -2.14 0.00 0.00 176.83 174.23 3pdz n ASN 27 N 3.48 6.42 0.15 -1.34 0.23 -1.26 -3.64 115.26 119.29 3pdz n ASN 27 Ca -0.02 -2.86 0.00 0.00 -0.53 0.00 0.00 54.58 51.17 3pdz n ASN 27 Cb 0.56 -1.35 0.00 0.00 -2.08 0.00 0.00 39.78 36.91 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -0.93 0.00 0.00 177.26 176.74 3pdz n THR 28 N 1.87 0.00 0.06 5.53 -1.04 -1.26 -4.94 114.28 114.50 3pdz n THR 28 Ca 0.51 0.00 -0.13 0.00 -2.04 0.00 0.00 64.05 62.39 3pdz n THR 28 Cb 0.62 -0.14 -0.09 0.00 -1.82 0.00 0.00 70.33 68.91 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 -0.14 -4.52 8.00 0.87 -1.93 -3.45 113.55 112.37 3pdz h SER 29 Ca 0.00 -0.28 -0.36 0.00 -1.23 0.00 0.00 61.79 59.92 3pdz h SER 29 Cb 0.00 0.04 0.09 0.00 -0.44 0.00 0.00 62.40 62.09 3pdz h SER 29 CO 0.00 0.21 0.18 1.33 -0.53 0.00 0.00 176.83 178.02 3pdz n VAL 30 N -5.01 0.00 -3.02 2.23 0.24 -1.24 -5.05 118.33 106.49 3pdz n VAL 30 Ca -0.09 -1.09 -0.40 0.00 -2.04 0.00 0.00 64.34 60.72 3pdz n VAL 30 Cb 0.21 -1.21 -0.05 0.00 -1.47 0.00 0.00 33.84 31.33 3pdz n VAL 30 CO 0.00 0.00 0.00 -0.60 -2.14 0.00 0.00 176.83 174.09 3pdz s ARG 31 N -4.83 4.46 0.77 7.34 6.06 -1.26 -4.75 118.95 126.75 3pdz s ARG 31 Ca 0.56 1.00 0.00 0.00 -2.50 0.00 0.00 55.73 54.79 3pdz s ARG 31 Cb -0.03 -3.37 0.00 0.00 0.06 0.00 0.00 34.95 31.62 3pdz s ARG 31 CO 0.38 0.28 0.00 0.72 -2.50 0.00 0.00 175.30 174.18 3pdz n HIS 32 N 2.87 0.00 -1.84 5.12 8.25 -1.26 -2.28 115.22 126.07 3pdz n HIS 32 Ca -0.03 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.41 3pdz n HIS 32 Cb 0.50 0.00 -0.01 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 -0.07 3.94 -1.41 0.00 -1.26 -4.06 105.19 102.32 3pdz n GLY 33 Ca 0.00 -0.01 -0.24 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.39 1.44 0.18 -0.02 0.00 -0.97 -2.49 107.32 105.08 3pdz s GLY 34 Ca 0.01 -0.90 0.01 0.00 0.00 0.00 0.00 44.72 43.83 3pdz s GLY 34 CO -0.01 -0.85 0.34 -1.50 0.00 0.00 0.00 173.10 171.08 3pdz s ILE 35 N -2.19 5.26 -0.20 0.90 -1.16 -1.25 -4.10 121.20 118.47 3pdz s ILE 35 Ca 0.39 -0.53 -0.03 0.00 -0.51 0.00 0.00 60.65 59.97 3pdz s ILE 35 Cb -0.10 -3.74 0.06 0.00 0.61 0.00 0.00 42.46 39.29 3pdz s ILE 35 CO 0.34 -0.15 0.05 -0.31 -2.81 0.00 0.00 174.94 172.06 3pdz s TYR 36 N -1.82 0.96 0.60 3.50 1.51 -0.51 -2.43 117.35 119.15 3pdz s TYR 36 Ca 0.37 -0.86 -0.18 0.00 -1.01 0.00 0.00 57.07 55.38 3pdz s TYR 36 Cb -0.11 -1.03 -0.05 0.00 -0.11 0.00 0.00 41.96 40.66 3pdz s TYR 36 CO 0.29 -0.63 0.95 1.33 -1.11 0.00 0.00 175.55 176.38 3pdz n VAL 37 N 5.07 3.62 -0.02 0.71 0.24 -1.19 -2.89 118.33 123.87 3pdz n VAL 37 Ca -0.08 -0.50 -0.17 0.00 -2.04 0.00 0.00 64.34 61.55 3pdz n VAL 37 Cb 0.47 -1.13 -0.14 0.00 -1.47 0.00 0.00 33.84 31.57 3pdz n VAL 37 CO 0.00 0.00 0.00 0.07 -2.14 0.00 0.00 176.83 174.76 3pdz h LYS 38 N 0.49 0.14 -2.01 7.34 2.10 -1.33 2.23 116.57 125.53 3pdz h LYS 38 Ca -0.48 -0.24 0.27 0.00 -2.00 0.00 0.00 60.65 58.20 3pdz h LYS 38 Cb 1.37 0.09 -0.08 0.00 -0.90 0.00 0.00 32.23 32.70 3pdz h LYS 38 CO 0.51 1.11 0.73 0.00 -2.00 0.00 0.00 179.45 179.80 3pdz s ALA 39 N -2.32 -2.04 -0.42 0.07 0.00 -1.16 -4.35 121.76 111.54 3pdz s ALA 39 Ca -0.17 0.21 -0.17 0.00 0.00 0.00 0.00 51.96 51.83 3pdz s ALA 39 Cb -0.01 0.62 0.02 0.00 0.00 0.00 0.00 23.12 23.75 3pdz s ALA 39 CO 0.75 -1.08 0.43 0.14 0.00 0.00 0.00 175.76 176.01 3pdz s VAL 40 N -2.43 5.09 -0.29 0.00 -7.23 -1.26 -3.04 120.40 111.24 3pdz s VAL 40 Ca 0.19 -0.35 -0.29 0.00 -1.81 0.00 0.00 61.98 59.72 3pdz s VAL 40 Cb 0.01 -4.04 0.01 0.00 0.56 0.00 0.00 36.38 32.92 3pdz s VAL 40 CO 0.00 -0.42 1.17 -0.63 -0.31 0.00 0.00 175.10 174.91 3pdz s ILE 41 N 2.12 4.37 -0.11 -0.62 1.09 -0.80 -4.88 121.20 122.37 3pdz s ILE 41 Ca 0.12 1.58 -0.05 0.00 -1.10 0.00 0.00 60.65 61.20 3pdz s ILE 41 Cb -0.17 -4.28 -0.05 0.00 -1.06 0.00 0.00 42.46 36.89 3pdz s ILE 41 CO 0.13 -0.43 1.20 -2.65 -0.10 0.00 0.00 174.94 173.09 3pdz n PRO 42 N 6.98 0.24 0.00 2.79 -0.02 -1.26 -3.07 135.00 140.65 3pdz n PRO 42 Ca 0.13 -0.68 0.00 0.00 -2.02 0.00 0.00 63.50 60.93 3pdz n PRO 42 Cb 0.47 -2.12 0.00 0.00 -0.02 0.00 0.00 33.50 31.82 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 5.32 0.00 -2.38 -0.52 1.13 -1.26 -5.06 117.38 114.61 3pdz n GLN 43 Ca 0.11 0.00 -0.25 0.00 -1.94 0.00 0.00 57.00 54.92 3pdz n GLN 43 Cb 0.07 -0.03 0.05 0.00 0.11 0.00 0.00 30.24 30.44 3pdz n GLN 43 CO 0.00 0.00 0.00 0.20 -1.44 0.00 0.00 177.06 175.82 3pdz s GLY 44 N -3.32 1.70 0.16 1.08 0.00 -1.17 -4.94 107.32 100.82 3pdz s GLY 44 Ca 0.00 -0.98 0.09 0.00 0.00 0.00 0.00 44.72 43.83 3pdz s GLY 44 CO 0.00 -0.64 1.24 0.00 0.00 0.00 0.00 173.10 173.71 3pdz n ALA 45 N -2.68 0.90 0.16 3.20 0.00 -1.01 -2.41 120.51 118.67 3pdz n ALA 45 Ca 0.07 0.09 -0.09 0.00 0.00 0.00 0.00 53.44 53.50 3pdz n ALA 45 Cb 0.60 -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 1.77 -0.48 -0.70 0.00 0.00 -1.82 -2.60 119.26 115.43 3pdz h ALA 46 Ca 0.00 -0.15 0.05 0.00 0.00 0.00 0.00 54.91 54.81 3pdz h ALA 46 Cb 0.14 0.19 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 3pdz h ALA 46 CO 0.00 -0.47 0.42 1.05 0.00 0.00 0.00 179.25 180.25 3pdz h GLU 47 N -1.07 0.77 0.00 0.00 -0.00 -1.65 1.04 114.58 113.67 3pdz h GLU 47 Ca -0.05 -0.05 0.00 0.00 -0.00 0.00 0.00 59.36 59.26 3pdz h GLU 47 Cb 0.46 -0.17 0.00 0.00 -0.00 0.00 0.00 28.75 29.03 3pdz h GLU 47 CO 0.08 0.51 0.00 0.45 -0.00 0.00 0.00 179.01 180.05 3pdz n SER 48 N -4.71 0.00 -0.33 3.06 2.88 -1.13 -2.60 113.62 110.80 3pdz n SER 48 Ca 0.08 0.93 -0.00 0.00 -1.33 0.00 0.00 58.87 58.56 3pdz n SER 48 Cb 0.13 -0.43 0.13 0.00 -0.75 0.00 0.00 64.21 63.29 3pdz n SER 48 CO 0.00 0.00 0.00 -0.78 -1.23 0.00 0.00 175.04 173.03 3pdz h ASP 49 N 0.00 0.94 -0.92 -3.46 1.82 -1.45 -3.47 116.42 109.88 3pdz h ASP 49 Ca 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 3pdz h ASP 49 Cb 0.00 -0.20 0.00 0.00 0.68 0.00 0.00 39.33 39.81 3pdz h ASP 49 CO 0.00 0.63 0.00 0.61 -1.61 0.00 0.00 179.24 178.87 3pdz n GLY 50 N -1.34 0.94 0.07 -0.78 0.00 0.36 -5.00 105.19 99.44 3pdz n GLY 50 Ca 0.12 -0.66 -0.15 0.00 0.00 0.00 0.00 46.02 45.33 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 0.03 -7.32 1.61 2.47 -1.85 -3.46 114.38 105.86 3pdz h ARG 51 Ca 0.00 -0.05 -0.51 0.00 -1.26 0.00 0.00 59.98 58.16 3pdz h ARG 51 Cb 0.96 0.02 0.06 0.00 -1.65 0.00 0.00 29.97 29.36 3pdz h ARG 51 CO 0.00 1.01 0.38 -1.50 0.56 0.00 0.00 179.97 180.42 3pdz s ILE 52 N -2.30 4.58 0.06 2.04 1.10 -1.26 -4.86 121.20 120.56 3pdz s ILE 52 Ca -0.18 0.74 -0.06 0.00 -0.51 0.00 0.00 60.65 60.63 3pdz s ILE 52 Cb -0.02 -3.82 -0.01 0.00 0.15 0.00 0.00 42.46 38.75 3pdz s ILE 52 CO 0.70 -1.04 0.11 -1.00 -2.11 0.00 0.00 174.94 171.60 3pdz s HIS 53 N -3.14 0.26 0.12 3.50 3.76 -1.26 -4.93 115.29 113.60 3pdz s HIS 53 Ca 0.54 -0.69 -0.34 0.00 -0.15 0.00 0.00 55.06 54.42 3pdz s HIS 53 Cb -0.11 -0.17 -0.17 0.00 1.11 0.00 0.00 32.58 33.24 3pdz s HIS 53 CO 0.52 -0.45 1.00 1.17 -0.85 0.00 0.00 174.74 176.13 3pdz n LYS 54 N 0.20 0.53 -3.16 1.40 4.81 -1.26 -1.03 118.16 119.64 3pdz n LYS 54 Ca -0.16 0.19 -0.20 0.00 -0.87 0.00 0.00 58.31 57.27 3pdz n LYS 54 Cb 0.61 -1.58 -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 1.17 0.00 0.00 177.40 178.98 3pdz n GLY 55 N 1.86 -0.49 3.72 3.14 0.00 0.75 -4.79 105.19 109.38 3pdz n GLY 55 Ca 0.17 0.07 -0.42 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.57 6.67 -1.04 1.61 -1.08 -0.20 -4.38 116.67 115.68 3pdz s ASP 56 Ca 0.31 2.52 -0.20 0.00 -0.52 0.00 0.00 52.55 54.67 3pdz s ASP 56 Cb -0.16 -2.59 0.10 0.00 -1.46 0.00 0.00 42.92 38.80 3pdz s ASP 56 CO 0.38 -0.76 1.37 -0.60 0.52 0.00 0.00 175.17 176.08 3pdz s ARG 57 N 1.02 3.70 -0.39 4.34 3.52 -1.11 -3.17 118.95 126.85 3pdz s ARG 57 Ca 0.67 -1.63 -0.29 0.00 -0.13 0.00 0.00 55.73 54.35 3pdz s ARG 57 Cb -0.41 -5.19 0.02 0.00 -1.56 0.00 0.00 34.95 27.81 3pdz s ARG 57 CO 0.32 -2.01 1.15 0.14 -0.81 0.00 0.00 175.30 174.09 3pdz s VAL 58 N 3.66 4.29 -0.52 7.11 -7.23 -1.02 0.05 120.40 126.74 3pdz s VAL 58 Ca 0.42 1.41 0.13 0.00 -1.81 0.00 0.00 61.98 62.13 3pdz s VAL 58 Cb -0.02 -4.46 -0.16 0.00 0.56 0.00 0.00 36.38 32.30 3pdz s VAL 58 CO -0.06 -0.74 0.52 0.18 -0.31 0.00 0.00 175.10 174.69 3pdz n LEU 59 N 7.51 0.52 -3.74 1.32 4.77 -1.08 -3.76 117.00 122.55 3pdz n LEU 59 Ca 0.13 -0.41 -0.13 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 0.66 0.13 0.07 0.00 -1.33 0.00 0.00 177.39 176.92 3pdz s ALA 60 N -2.39 -0.93 -0.27 -1.18 0.00 0.17 0.17 121.76 117.34 3pdz s ALA 60 Ca 0.03 0.80 -0.04 0.00 0.00 0.00 0.00 51.96 52.76 3pdz s ALA 60 Cb 0.10 -0.32 0.09 0.00 0.00 0.00 0.00 23.12 22.99 3pdz s ALA 60 CO 0.56 -0.22 0.12 0.08 0.00 0.00 0.00 175.76 176.29 3pdz s VAL 61 N -0.47 0.01 -0.92 0.00 1.01 -0.95 -0.71 120.40 118.37 3pdz s VAL 61 Ca -0.06 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.23 3pdz s VAL 61 Cb -0.04 -0.95 0.00 0.00 0.00 0.00 0.00 36.38 35.39 3pdz s VAL 61 CO 0.03 -0.62 0.00 0.59 0.00 0.00 0.00 175.10 175.09 3pdz n ASN 62 N 5.22 -5.10 0.00 3.32 5.03 0.16 -1.64 115.26 122.25 3pdz n ASN 62 Ca -0.06 0.21 0.00 0.00 0.87 0.00 0.00 54.58 55.60 3pdz n ASN 62 Cb 0.43 -3.36 0.00 0.00 -1.02 0.00 0.00 39.78 35.83 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 -0.52 0.98 3.45 7.41 0.00 -1.26 -5.07 105.19 110.18 3pdz n GLY 63 Ca -0.09 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 4.85 0.16 1.61 0.11 -0.65 -5.02 120.40 119.45 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 -4.32 -0.12 0.00 -1.53 0.00 0.00 36.38 30.42 3pdz s VAL 64 CO 0.00 -0.83 1.74 -1.20 -3.33 0.00 0.00 175.10 171.49 3pdz n SER 65 N 6.25 3.83 0.13 3.54 7.64 -1.26 -2.25 113.62 131.50 3pdz n SER 65 Ca -0.06 1.04 0.12 0.00 1.01 0.00 0.00 58.87 60.97 3pdz n SER 65 Cb 0.45 -1.53 0.04 0.00 -1.01 0.00 0.00 64.21 62.16 3pdz n SER 65 CO 0.00 0.00 0.00 -0.07 -3.01 0.00 0.00 175.04 171.96 3pdz h LEU 66 N 7.34 0.00 -8.22 -3.43 -0.00 0.15 -3.46 115.31 107.70 3pdz h LEU 66 Ca -0.45 0.00 -0.43 0.00 -0.00 0.00 0.00 57.88 57.00 3pdz h LEU 66 Cb 1.22 0.00 -0.06 0.00 -0.00 0.00 0.00 40.66 41.83 3pdz h LEU 66 CO 0.94 0.00 1.62 -0.62 -0.00 0.00 0.00 178.44 180.38 3pdz n GLU 67 N -2.78 0.37 0.00 1.13 1.02 -1.26 -2.83 120.64 116.29 3pdz n GLU 67 Ca 0.01 -0.07 0.00 0.00 -0.02 0.00 0.00 57.16 57.08 3pdz n GLU 67 Cb 0.55 -2.22 0.00 0.00 -0.02 0.00 0.00 31.44 29.75 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 6.25 0.70 3.63 0.62 0.00 -1.25 -4.98 105.19 110.15 3pdz n GLY 68 Ca 0.56 -0.77 -0.02 0.00 0.00 0.00 0.00 46.02 45.78 3pdz n GLY 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3pdz s ALA 69 N -1.12 -2.03 0.51 4.61 0.00 -1.04 -5.00 121.76 117.69 3pdz s ALA 69 Ca 0.00 0.80 0.00 0.00 0.00 0.00 0.00 51.96 52.77 3pdz s ALA 69 Cb 0.00 0.32 0.06 0.00 0.00 0.00 0.00 23.12 23.50 3pdz s ALA 69 CO 0.00 -0.91 0.44 0.25 0.00 0.00 0.00 175.76 175.54 3pdz n THR 70 N -0.37 0.00 0.44 0.00 -2.24 -1.26 -4.03 114.28 106.82 3pdz n THR 70 Ca -0.06 -0.74 -0.17 0.00 -2.27 0.00 0.00 64.05 60.81 3pdz n THR 70 Cb 0.61 -1.11 -0.08 0.00 -2.10 0.00 0.00 70.33 67.65 3pdz n THR 70 CO 0.00 0.00 0.00 -0.74 -0.57 0.00 0.00 175.07 173.76 3pdz h HIS 71 N -0.42 -1.04 -0.72 4.78 2.76 -1.80 -2.67 115.15 116.03 3pdz h HIS 71 Ca -0.15 -0.02 0.21 0.00 -2.20 0.00 0.00 60.37 58.21 3pdz h HIS 71 Cb 0.56 0.35 -0.03 0.00 1.55 0.00 0.00 27.41 29.83 3pdz h HIS 71 CO 0.00 -0.65 0.54 -0.22 -1.30 0.00 0.00 177.93 176.30 3pdz h LYS 72 N -1.27 0.00 -0.01 5.26 3.64 -1.96 0.74 116.57 122.98 3pdz h LYS 72 Ca -0.12 0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.27 3pdz h LYS 72 Cb 0.86 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.68 3pdz h LYS 72 CO 0.19 0.00 -0.02 0.37 -2.27 0.00 0.00 179.45 177.72 3pdz h GLN 73 N 0.00 -0.03 -0.14 1.90 4.15 -1.86 -0.99 115.11 118.14 3pdz h GLN 73 Ca 0.34 0.00 -0.03 0.00 0.77 0.00 0.00 58.65 59.74 3pdz h GLN 73 Cb 1.42 0.01 -0.00 0.00 0.21 0.00 0.00 27.48 29.11 3pdz h GLN 73 CO -0.00 -0.02 -0.02 0.00 -1.93 0.00 0.00 178.83 176.85 3pdz h ALA 74 N 0.98 0.19 -0.99 3.38 0.00 -0.70 -2.39 119.26 119.72 3pdz h ALA 74 Ca 0.01 -0.22 0.37 0.00 0.00 0.00 0.00 54.91 55.07 3pdz h ALA 74 Cb 0.05 -0.05 -0.17 0.00 0.00 0.00 0.00 17.79 17.62 3pdz h ALA 74 CO -0.03 -0.07 0.47 -0.24 0.00 0.00 0.00 179.25 179.38 3pdz h VAL 75 N -0.03 0.09 -0.18 0.00 3.04 -0.87 1.81 116.25 120.11 3pdz h VAL 75 Ca 0.04 -0.03 -0.04 0.00 -1.01 0.00 0.00 66.70 65.65 3pdz h VAL 75 Cb 0.43 -0.01 -0.01 0.00 -2.01 0.00 0.00 31.29 29.70 3pdz h VAL 75 CO 0.01 0.02 -0.05 -0.33 -1.01 0.00 0.00 177.57 176.20 3pdz h GLU 76 N 0.09 0.36 0.11 4.17 5.08 -0.81 -1.33 114.58 122.24 3pdz h GLU 76 Ca 0.78 -0.14 -0.01 0.00 -1.00 0.00 0.00 59.36 58.99 3pdz h GLU 76 Cb 1.93 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 31.16 3pdz h GLU 76 CO -0.74 0.63 -0.05 1.79 -1.00 0.00 0.00 179.01 179.63 3pdz h THR 77 N 0.07 1.01 -0.28 1.13 1.35 0.28 1.67 112.91 118.14 3pdz h THR 77 Ca 0.05 -0.47 0.06 0.00 -0.55 0.00 0.00 66.41 65.50 3pdz h THR 77 Cb 0.51 1.31 -0.06 0.00 -1.73 0.00 0.00 68.15 68.17 3pdz h THR 77 CO 0.02 0.11 -0.10 -0.07 -0.25 0.00 0.00 175.52 175.23 3pdz h LEU 78 N -0.37 -0.36 0.48 3.87 3.38 0.48 -3.08 115.31 119.72 3pdz h LEU 78 Ca -0.02 0.10 -0.02 0.00 0.09 0.00 0.00 57.88 58.03 3pdz h LEU 78 Cb 0.30 0.21 0.00 0.00 0.09 0.00 0.00 40.66 41.27 3pdz h LEU 78 CO 0.03 -0.13 -0.23 -0.09 0.09 0.00 0.00 178.44 178.10 3pdz h ARG 79 N -0.05 -0.62 -3.87 1.13 2.43 -1.18 -3.33 114.38 108.90 3pdz h ARG 79 Ca 0.14 0.04 -0.27 0.00 -0.81 0.00 0.00 59.98 59.08 3pdz h ARG 79 Cb 0.26 0.14 0.02 0.00 -0.42 0.00 0.00 29.97 29.98 3pdz h ARG 79 CO -0.32 -0.41 1.87 0.09 -1.51 0.00 0.00 179.97 179.70 3pdz n ASN 80 N -4.67 2.52 -0.02 -3.80 3.02 0.57 -4.37 115.26 108.50 3pdz n ASN 80 Ca -0.08 -2.24 -0.02 0.00 -0.03 0.00 0.00 54.58 52.21 3pdz n ASN 80 Cb 0.25 -0.82 -0.01 0.00 -0.61 0.00 0.00 39.78 38.59 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 4.88 0.41 0.00 3.41 -2.24 -1.22 -4.74 114.28 114.79 3pdz n THR 81 Ca 0.28 0.41 0.00 0.00 -2.27 0.00 0.00 64.05 62.47 3pdz n THR 81 Cb 0.13 -1.75 0.00 0.00 -2.10 0.00 0.00 70.33 66.61 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 1.62 1.32 0.00 3.38 0.00 -1.26 -4.88 105.19 105.38 3pdz n GLY 82 Ca -0.03 -0.95 0.00 0.00 0.00 0.00 0.00 46.02 45.04 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 -4.03 117.38 112.49 3pdz n GLN 83 Ca 0.00 0.04 -0.23 0.00 -0.01 0.00 0.00 57.00 56.80 3pdz n GLN 83 Cb 0.00 -0.91 -0.06 0.00 0.00 0.00 0.00 30.24 29.27 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 -0.87 3.87 -1.10 5.09 1.01 -1.26 0.19 120.40 127.33 3pdz s VAL 84 Ca 0.00 -1.65 -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 -0.33 1.14 -0.69 0.00 0.00 0.00 175.10 175.23 3pdz s VAL 85 N -2.17 5.77 -0.96 2.92 1.01 0.44 -4.50 120.40 122.91 3pdz s VAL 85 Ca 0.31 -3.16 -0.11 0.00 0.00 0.00 0.00 61.98 59.02 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 0.92 -2.28 0.00 0.00 0.00 175.10 172.70 3pdz s HIS 86 N -0.54 4.00 -0.27 5.22 5.04 -1.25 0.06 115.29 127.56 3pdz s HIS 86 Ca 0.32 -2.39 -0.09 0.00 -1.54 0.00 0.00 55.06 51.36 3pdz s HIS 86 Cb -0.09 -3.79 -0.04 0.00 0.04 0.00 0.00 32.58 28.71 3pdz s HIS 86 CO -0.07 -0.96 0.13 -0.51 -2.34 0.00 0.00 174.74 171.00 3pdz s LEU 87 N -0.59 3.75 -0.57 8.88 1.43 0.45 0.37 118.68 132.41 3pdz s LEU 87 Ca 0.24 -0.15 -0.19 0.00 -1.03 0.00 0.00 54.13 53.00 3pdz s LEU 87 Cb -0.10 -2.02 0.09 0.00 0.03 0.00 0.00 46.19 44.19 3pdz s LEU 87 CO -0.08 -0.06 0.68 -0.76 0.23 0.00 0.00 176.35 176.36 3pdz s LEU 88 N 1.68 5.26 0.00 1.79 1.02 0.11 0.20 118.68 128.74 3pdz s LEU 88 Ca 0.07 -1.28 0.00 0.00 0.02 0.00 0.00 54.13 52.93 3pdz s LEU 88 Cb -0.16 -2.34 0.00 0.00 0.02 0.00 0.00 46.19 43.71 3pdz s LEU 88 CO 0.07 -1.05 0.00 0.18 0.02 0.00 0.00 176.35 175.57 3pdz n LEU 89 N 6.29 0.00 -3.78 1.79 4.77 0.53 -0.65 117.00 125.94 3pdz n LEU 89 Ca -0.09 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.75 3pdz n LEU 89 Cb 0.43 0.00 -0.15 0.00 -2.33 0.00 0.00 43.42 41.37 3pdz n LEU 89 CO 0.57 -0.12 -0.32 -0.70 -1.33 0.00 0.00 177.39 175.49 3pdz s GLU 90 N 0.89 0.00 -0.86 3.23 2.12 0.11 -1.33 118.70 122.86 3pdz s GLU 90 Ca 0.00 0.21 -0.22 0.00 0.36 0.00 0.00 54.97 55.31 3pdz s GLU 90 Cb 0.00 -0.19 -0.21 0.00 0.26 0.00 0.00 34.13 33.99 3pdz s GLU 90 CO 0.00 -0.14 2.42 1.17 -0.54 0.00 0.00 175.26 178.17 3pdz n LYS 91 N 4.00 0.30 -0.82 4.30 0.00 -0.71 -2.76 118.16 122.47 3pdz n LYS 91 Ca -0.25 -0.17 -0.30 0.00 0.00 0.00 0.00 58.31 57.59 3pdz n LYS 91 Cb 0.52 -2.14 0.18 0.00 0.00 0.00 0.00 35.03 33.59 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 7.17 1.63 -0.20 3.14 0.00 -1.26 -4.36 107.32 113.42 3pdz s GLY 92 Ca 1.19 0.19 -0.23 0.00 0.00 0.00 0.00 44.72 45.87 3pdz s GLY 92 CO 0.39 0.71 0.76 1.20 0.00 0.00 0.00 173.10 176.16 3pdz s GLN 93 N -4.68 4.23 0.14 2.90 -1.52 -1.26 -4.99 119.66 114.47 3pdz s GLN 93 Ca 0.66 0.85 -0.16 0.00 -1.95 0.00 0.00 55.36 54.76 3pdz s GLN 93 Cb -0.22 -3.60 -0.07 0.00 -0.22 0.00 0.00 33.01 28.90 3pdz s GLN 93 CO 0.60 -0.36 0.57 -1.12 -0.25 0.00 0.00 175.29 174.73 3pdz s SER 94 N 1.25 6.89 0.08 5.90 0.01 -1.26 -4.96 113.70 121.61 3pdz s SER 94 Ca 0.34 1.15 -0.28 0.00 1.31 0.00 0.00 55.95 58.46 3pdz s SER 94 Cb -0.16 -2.32 -0.13 0.00 0.21 0.00 0.00 66.02 63.63 3pdz s SER 94 CO 0.10 0.13 1.44 -0.65 0.41 0.00 0.00 173.24 174.67 3pdz h PRO 95 N 3.72 -0.67 -0.03 12.44 0.11 -1.98 -3.55 132.00 142.04 3pdz h PRO 95 Ca -0.49 0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.67 3pdz h PRO 95 Cb 1.20 0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.46 3pdz h PRO 95 CO 0.65 -0.45 0.00 0.25 -0.21 0.00 0.00 178.00 178.25