#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 0.86 0.00 0.54 0.00 -1.26 -5.17 119.74 114.71 3pdz s LYS 2 Ca 0.00 0.10 0.00 0.00 0.00 0.00 0.00 55.97 56.07 3pdz s LYS 2 Cb 0.00 0.40 0.00 0.00 0.00 0.00 0.00 37.83 38.23 3pdz s LYS 2 CO 0.00 -0.25 0.00 -2.30 0.00 0.00 0.00 175.35 172.80 3pdz n PRO 3 N 1.20 -0.56 0.00 1.78 -0.02 -1.26 -4.18 135.00 131.96 3pdz n PRO 3 Ca -0.20 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.28 3pdz n PRO 3 Cb 0.56 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.04 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 2.74 3.77 -1.23 0.00 -1.26 -5.00 105.19 104.20 3pdz n GLY 4 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 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 -2.60 4.94 -0.03 1.61 1.01 -1.26 -4.78 116.67 115.56 3pdz s ASP 5 Ca 0.00 1.98 -0.01 0.00 0.71 0.00 0.00 52.55 55.23 3pdz s ASP 5 Cb 0.00 -2.55 -0.04 0.00 1.01 0.00 0.00 42.92 41.35 3pdz s ASP 5 CO 0.00 -1.74 0.07 -0.63 0.21 0.00 0.00 175.17 173.08 3pdz s ILE 6 N -2.43 4.74 0.15 0.77 1.09 -1.26 -1.21 121.20 123.05 3pdz s ILE 6 Ca 0.66 -0.31 -0.01 0.00 -1.10 0.00 0.00 60.65 59.89 3pdz s ILE 6 Cb -0.20 -3.13 -0.04 0.00 -1.06 0.00 0.00 42.46 38.03 3pdz s ILE 6 CO 0.44 0.43 0.09 0.72 -0.10 0.00 0.00 174.94 176.52 3pdz s PHE 7 N -1.12 0.93 0.01 3.97 -0.12 -0.47 -4.89 117.98 116.28 3pdz s PHE 7 Ca 0.20 -1.25 0.04 0.00 -0.05 0.00 0.00 56.93 55.87 3pdz s PHE 7 Cb -0.12 -0.48 -0.02 0.00 -0.63 0.00 0.00 43.02 41.78 3pdz s PHE 7 CO 0.11 -0.57 -0.13 -1.83 -0.05 0.00 0.00 175.22 172.75 3pdz s GLU 8 N -4.08 0.98 -0.32 1.99 -1.05 -1.26 0.19 118.70 115.15 3pdz s GLU 8 Ca 0.28 -0.60 -0.12 0.00 -0.15 0.00 0.00 54.97 54.38 3pdz s GLU 8 Cb 0.07 -0.96 -0.02 0.00 -0.44 0.00 0.00 34.13 32.78 3pdz s GLU 8 CO 0.05 0.25 0.21 0.54 0.95 0.00 0.00 175.26 177.26 3pdz s VAL 9 N -0.58 5.07 -0.98 1.83 0.11 0.49 -4.92 120.40 121.42 3pdz s VAL 9 Ca 0.03 -0.24 -0.03 0.00 -2.93 0.00 0.00 61.98 58.81 3pdz s VAL 9 Cb -0.06 -3.58 0.26 0.00 -1.53 0.00 0.00 36.38 31.47 3pdz s VAL 9 CO 0.00 0.04 1.06 1.21 -3.33 0.00 0.00 175.10 174.08 3pdz n GLU 10 N 5.06 3.36 -2.65 1.54 2.13 -1.22 -0.84 120.64 128.01 3pdz n GLU 10 Ca -0.13 -4.52 -0.26 0.00 0.66 0.00 0.00 57.16 52.91 3pdz n GLU 10 Cb 0.50 -2.46 0.01 0.00 0.27 0.00 0.00 31.44 29.76 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 -1.85 3.53 -0.86 4.31 2.96 0.47 -4.86 118.68 122.38 3pdz s LEU 11 Ca 0.31 0.75 -0.15 0.00 -0.22 0.00 0.00 54.13 54.82 3pdz s LEU 11 Cb -0.02 -3.65 0.19 0.00 0.50 0.00 0.00 46.19 43.21 3pdz s LEU 11 CO -0.04 -0.73 0.88 0.00 -1.32 0.00 0.00 176.35 175.14 3pdz s ALA 12 N -2.77 3.88 -0.21 5.97 0.00 -1.26 0.16 121.76 127.52 3pdz s ALA 12 Ca 0.49 -3.17 -0.02 0.00 0.00 0.00 0.00 51.96 49.26 3pdz s ALA 12 Cb -0.10 -3.68 -0.05 0.00 0.00 0.00 0.00 23.12 19.29 3pdz s ALA 12 CO 0.44 -2.49 1.46 1.17 0.00 0.00 0.00 175.76 176.33 3pdz n LYS 13 N 4.72 0.78 0.00 0.00 0.00 -1.07 -4.28 118.16 118.31 3pdz n LYS 13 Ca 0.17 -0.60 0.00 0.00 0.00 0.00 0.00 58.31 57.88 3pdz n LYS 13 Cb 0.48 -1.91 0.00 0.00 0.00 0.00 0.00 35.03 33.59 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 3.68 0.00 -1.93 3.14 5.15 -1.20 -4.16 115.26 119.94 3pdz n ASN 14 Ca 0.17 0.00 -0.05 0.00 -0.60 0.00 0.00 54.58 54.09 3pdz n ASN 14 Cb 0.17 0.00 0.30 0.00 -0.53 0.00 0.00 39.78 39.72 3pdz n ASN 14 CO 0.00 0.00 0.00 -0.90 1.40 0.00 0.00 177.26 177.76 3pdz n ASP 15 N -0.31 4.72 -3.63 1.20 5.75 -1.26 -4.89 116.55 118.13 3pdz n ASP 15 Ca 0.00 -3.24 -0.04 0.00 -0.01 0.00 0.00 54.79 51.50 3pdz n ASP 15 Cb 0.00 -0.74 -0.06 0.00 -1.03 0.00 0.00 41.12 39.29 3pdz n ASP 15 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 3pdz s ASN 16 N -1.14 -0.71 0.13 -1.12 4.22 -1.26 -5.13 114.94 109.93 3pdz s ASN 16 Ca 0.54 1.11 0.00 0.00 -2.14 0.00 0.00 52.86 52.38 3pdz s ASN 16 Cb 0.44 1.36 0.00 0.00 1.28 0.00 0.00 41.25 44.33 3pdz s ASN 16 CO 0.13 -0.17 0.00 -1.20 -2.04 0.00 0.00 177.10 173.81 3pdz n SER 17 N 4.10 0.00 -2.35 3.54 7.64 -1.26 -4.38 113.62 120.91 3pdz n SER 17 Ca -0.18 -0.26 0.00 0.00 1.01 0.00 0.00 58.87 59.44 3pdz n SER 17 Cb 0.57 0.00 0.00 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 -1.82 -3.43 7.99 -1.26 -2.52 117.00 115.96 3pdz n LEU 18 Ca 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 56.01 55.98 3pdz n LEU 18 Cb 0.00 0.00 0.04 0.00 -0.11 0.00 0.00 43.42 43.35 3pdz n LEU 18 CO 0.00 -0.32 0.41 0.61 -1.51 0.00 0.00 177.39 176.58 3pdz n GLY 19 N 5.00 0.68 3.54 -0.72 0.00 -1.26 -3.29 105.19 109.14 3pdz n GLY 19 Ca 0.00 -0.08 -0.32 0.00 0.00 0.00 0.00 46.02 45.62 3pdz n GLY 19 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3pdz s ILE 20 N 0.06 3.37 -0.56 -0.61 1.01 -1.26 -1.74 121.20 121.47 3pdz s ILE 20 Ca 0.04 -0.76 -0.18 0.00 0.00 0.00 0.00 60.65 59.75 3pdz s ILE 20 Cb 0.20 -2.40 0.09 0.00 0.01 0.00 0.00 42.46 40.36 3pdz s ILE 20 CO -0.06 0.48 0.65 -0.55 0.00 0.00 0.00 174.94 175.46 3pdz s SER 21 N -1.10 6.19 0.31 3.58 0.15 -1.17 -4.91 113.70 116.75 3pdz s SER 21 Ca 0.14 -1.34 -0.03 0.00 0.70 0.00 0.00 55.95 55.43 3pdz s SER 21 Cb -0.11 -2.28 -0.04 0.00 -1.71 0.00 0.00 66.02 61.88 3pdz s SER 21 CO 0.04 -1.01 0.54 0.68 1.20 0.00 0.00 173.24 174.70 3pdz s VAL 22 N 2.50 5.07 0.18 4.45 -7.23 -1.26 -1.28 120.40 122.83 3pdz s VAL 22 Ca 0.11 -0.16 -0.01 0.00 -1.81 0.00 0.00 61.98 60.11 3pdz s VAL 22 Cb -0.24 -3.78 0.01 0.00 0.56 0.00 0.00 36.38 32.93 3pdz s VAL 22 CO 0.07 -0.41 0.26 0.41 -0.31 0.00 0.00 175.10 175.13 3pdz n THR 23 N -1.25 0.00 0.00 5.32 -1.04 -1.17 -4.72 114.28 111.41 3pdz n THR 23 Ca -0.03 -0.91 0.00 0.00 -2.04 0.00 0.00 64.05 61.07 3pdz n THR 23 Cb 0.55 0.57 0.00 0.00 -1.82 0.00 0.00 70.33 69.63 3pdz n THR 23 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3pdz n GLY 24 N -0.30 3.28 5.00 3.41 0.00 -1.26 -3.23 105.19 112.08 3pdz n GLY 24 Ca 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.87 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 0.48 1.72 -0.02 0.00 -1.22 -2.52 105.19 103.63 3pdz n GLY 25 Ca 0.00 -0.01 -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 0.32 -0.94 1.61 0.24 -1.26 -4.00 118.33 114.30 3pdz n VAL 26 Ca 0.00 -0.26 -0.23 0.00 -2.04 0.00 0.00 64.34 61.81 3pdz n VAL 26 Cb 0.00 0.00 -0.06 0.00 -1.47 0.00 0.00 33.84 32.31 3pdz n VAL 26 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 3pdz n ASN 27 N 1.23 5.89 0.13 -1.34 5.15 -1.26 -3.72 115.26 121.34 3pdz n ASN 27 Ca 0.06 -2.38 0.00 0.00 -0.60 0.00 0.00 54.58 51.65 3pdz n ASN 27 Cb 0.21 -1.25 0.00 0.00 -0.53 0.00 0.00 39.78 38.21 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 1.40 0.00 0.00 177.26 179.07 3pdz n THR 28 N 3.41 0.00 0.02 -0.44 -1.04 -1.26 -4.97 114.28 109.99 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 0.38 -0.13 -0.09 0.00 -1.82 0.00 0.00 70.33 68.67 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 -0.03 -2.61 8.00 0.87 -1.91 -3.45 113.55 114.41 3pdz h SER 29 Ca 0.00 -0.34 -0.24 0.00 -1.23 0.00 0.00 61.79 59.98 3pdz h SER 29 Cb 0.00 0.01 0.12 0.00 -0.44 0.00 0.00 62.40 62.09 3pdz h SER 29 CO 0.00 0.32 0.06 1.33 -0.53 0.00 0.00 176.83 178.02 3pdz n VAL 30 N -4.94 0.00 0.16 2.23 0.24 -1.24 -4.97 118.33 109.81 3pdz n VAL 30 Ca -0.08 -0.28 -0.14 0.00 -2.04 0.00 0.00 64.34 61.80 3pdz n VAL 30 Cb 0.20 -1.12 -0.08 0.00 -1.47 0.00 0.00 33.84 31.37 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 -0.35 0.00 7.34 3.08 -1.87 -3.45 114.38 119.12 3pdz h ARG 31 Ca -0.25 0.02 0.00 0.00 0.07 0.00 0.00 59.98 59.83 3pdz h ARG 31 Cb 0.76 0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.89 3pdz h ARG 31 CO 0.16 -0.15 0.00 -2.39 -1.07 0.00 0.00 179.97 176.52 3pdz n HIS 32 N -5.20 -1.01 -1.50 3.04 1.44 -1.26 -4.94 115.22 105.79 3pdz n HIS 32 Ca -0.10 0.17 0.00 0.00 -2.01 0.00 0.00 57.72 55.78 3pdz n HIS 32 Cb 0.20 0.64 0.00 0.00 0.12 0.00 0.00 29.99 30.96 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 1.16 0.54 3.86 -1.39 0.00 -1.26 -4.05 105.19 104.05 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 0.00 2.11 0.33 -0.02 0.00 -1.26 -2.58 107.32 105.89 3pdz s GLY 34 Ca 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 44.72 44.60 3pdz s GLY 34 CO 0.00 0.14 0.62 -1.50 0.00 0.00 0.00 173.10 172.36 3pdz s ILE 35 N -2.25 4.96 -0.21 0.90 -1.16 -1.25 -3.40 121.20 118.79 3pdz s ILE 35 Ca 0.53 0.20 -0.04 0.00 -0.51 0.00 0.00 60.65 60.83 3pdz s ILE 35 Cb -0.10 -3.74 0.08 0.00 0.61 0.00 0.00 42.46 39.31 3pdz s ILE 35 CO 0.26 -0.40 0.15 -0.31 -2.81 0.00 0.00 174.94 171.83 3pdz s TYR 36 N -2.18 0.05 0.64 3.50 1.51 -1.20 -2.80 117.35 116.87 3pdz s TYR 36 Ca 0.46 -0.28 -0.17 0.00 -1.01 0.00 0.00 57.07 56.06 3pdz s TYR 36 Cb -0.11 -0.63 -0.03 0.00 -0.11 0.00 0.00 41.96 41.08 3pdz s TYR 36 CO 0.31 -0.63 0.94 1.33 -1.11 0.00 0.00 175.55 176.40 3pdz n VAL 37 N 5.29 3.51 -0.02 0.71 0.24 -1.19 -3.05 118.33 123.81 3pdz n VAL 37 Ca -0.06 -0.47 -0.18 0.00 -2.04 0.00 0.00 64.34 61.59 3pdz n VAL 37 Cb 0.48 -1.12 -0.13 0.00 -1.47 0.00 0.00 33.84 31.60 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 0.23 0.14 -1.99 7.34 2.10 -1.47 1.71 116.57 124.64 3pdz h LYS 38 Ca -0.48 -0.25 0.26 0.00 -2.00 0.00 0.00 60.65 58.18 3pdz h LYS 38 Cb 1.36 0.09 -0.08 0.00 -0.90 0.00 0.00 32.23 32.70 3pdz h LYS 38 CO 0.49 1.12 0.71 0.00 -2.00 0.00 0.00 179.45 179.77 3pdz s ALA 39 N -2.35 -2.01 -0.44 0.07 0.00 -1.17 -4.36 121.76 111.50 3pdz s ALA 39 Ca -0.19 0.24 -0.17 0.00 0.00 0.00 0.00 51.96 51.85 3pdz s ALA 39 Cb 0.01 0.60 0.03 0.00 0.00 0.00 0.00 23.12 23.76 3pdz s ALA 39 CO 0.74 -1.07 0.44 0.14 0.00 0.00 0.00 175.76 176.00 3pdz s VAL 40 N -2.51 5.11 -0.45 0.00 -7.23 -1.26 -3.02 120.40 111.03 3pdz s VAL 40 Ca 0.18 -0.52 -0.29 0.00 -1.81 0.00 0.00 61.98 59.54 3pdz s VAL 40 Cb 0.01 -4.07 0.02 0.00 0.56 0.00 0.00 36.38 32.90 3pdz s VAL 40 CO -0.00 -0.48 1.19 -0.63 -0.31 0.00 0.00 175.10 174.87 3pdz s ILE 41 N 2.06 4.16 -0.33 -0.62 1.09 -0.71 -4.79 121.20 122.07 3pdz s ILE 41 Ca 0.10 1.20 -0.19 0.00 -1.10 0.00 0.00 60.65 60.66 3pdz s ILE 41 Cb -0.19 -4.51 -0.20 0.00 -1.06 0.00 0.00 42.46 36.50 3pdz s ILE 41 CO 0.12 -0.92 1.62 -2.65 -0.10 0.00 0.00 174.94 173.01 3pdz n PRO 42 N 7.83 0.67 0.06 2.79 -0.02 -1.26 -3.03 135.00 142.03 3pdz n PRO 42 Ca 0.13 -1.18 0.00 0.00 -2.02 0.00 0.00 63.50 60.43 3pdz n PRO 42 Cb 0.49 -2.50 0.00 0.00 -0.02 0.00 0.00 33.50 31.47 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 6.60 0.00 -2.94 -0.52 6.02 -1.26 -4.95 117.38 120.33 3pdz n GLN 43 Ca 0.37 0.00 -0.29 0.00 -0.01 0.00 0.00 57.00 57.08 3pdz n GLN 43 Cb 0.29 0.00 -0.02 0.00 1.02 0.00 0.00 30.24 31.53 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 -3.74 1.79 0.43 1.08 0.00 -1.17 -4.89 107.32 100.83 3pdz s GLY 44 Ca 0.00 -0.39 0.04 0.00 0.00 0.00 0.00 44.72 44.37 3pdz s GLY 44 CO 0.00 -0.23 0.96 0.00 0.00 0.00 0.00 173.10 173.83 3pdz h ALA 45 N 1.09 1.56 -0.08 3.20 0.00 -1.48 -2.33 119.26 121.23 3pdz h ALA 45 Ca -0.47 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.44 3pdz h ALA 45 Cb 1.19 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.98 3pdz h ALA 45 CO 0.64 -0.56 0.00 0.00 0.00 0.00 0.00 179.25 179.32 3pdz n ALA 46 N -1.39 -0.21 -0.16 0.00 0.00 -1.26 -1.43 120.51 116.07 3pdz n ALA 46 Ca -0.00 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.49 3pdz n ALA 46 Cb 0.73 0.00 0.35 0.00 0.00 0.00 0.00 19.45 20.52 3pdz n ALA 46 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3pdz h GLU 47 N 0.00 0.75 0.23 0.00 4.22 -1.55 0.98 114.58 119.21 3pdz h GLU 47 Ca 0.00 -0.04 -0.01 0.00 0.08 0.00 0.00 59.36 59.39 3pdz h GLU 47 Cb 0.00 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.08 3pdz h GLU 47 CO 0.00 0.49 -0.15 0.77 -2.18 0.00 0.00 179.01 177.94 3pdz h SER 48 N 0.77 -0.39 -0.74 1.04 0.02 -1.57 -2.94 113.55 109.74 3pdz h SER 48 Ca 0.28 0.02 -0.00 0.00 -0.84 0.00 0.00 61.79 61.25 3pdz h SER 48 Cb 0.15 0.11 -0.04 0.00 0.14 0.00 0.00 62.40 62.77 3pdz h SER 48 CO -0.09 -0.23 0.46 0.44 -1.14 0.00 0.00 176.83 176.28 3pdz h ASP 49 N -0.36 0.88 -0.69 3.07 5.19 -1.07 -3.47 116.42 119.97 3pdz h ASP 49 Ca -0.03 -0.04 0.00 0.00 -0.62 0.00 0.00 57.03 56.34 3pdz h ASP 49 Cb 0.29 -0.22 0.00 0.00 0.18 0.00 0.00 39.33 39.58 3pdz h ASP 49 CO 0.03 0.67 0.00 0.61 -3.12 0.00 0.00 179.24 177.42 3pdz n GLY 50 N -1.33 0.84 0.09 2.75 0.00 0.34 -5.00 105.19 102.87 3pdz n GLY 50 Ca 0.08 -0.68 -0.18 0.00 0.00 0.00 0.00 46.02 45.24 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 0.01 -7.21 1.61 2.47 -1.83 -3.47 114.38 105.96 3pdz h ARG 51 Ca 0.00 -0.02 -0.49 0.00 -1.26 0.00 0.00 59.98 58.21 3pdz h ARG 51 Cb 0.93 0.01 0.03 0.00 -1.65 0.00 0.00 29.97 29.29 3pdz h ARG 51 CO 0.00 1.01 0.35 -1.50 0.56 0.00 0.00 179.97 180.39 3pdz s ILE 52 N -2.30 4.66 0.05 2.04 1.10 -1.26 -4.83 121.20 120.66 3pdz s ILE 52 Ca -0.24 0.94 -0.01 0.00 -0.51 0.00 0.00 60.65 60.84 3pdz s ILE 52 Cb 0.01 -3.80 -0.04 0.00 0.15 0.00 0.00 42.46 38.79 3pdz s ILE 52 CO 0.65 -0.88 -0.03 -1.00 -2.11 0.00 0.00 174.94 171.57 3pdz s HIS 53 N -2.84 0.50 0.14 3.50 3.76 -1.26 -4.87 115.29 114.22 3pdz s HIS 53 Ca 0.56 -0.96 -0.33 0.00 -0.15 0.00 0.00 55.06 54.18 3pdz s HIS 53 Cb -0.10 -0.36 -0.17 0.00 1.11 0.00 0.00 32.58 33.05 3pdz s HIS 53 CO 0.42 -0.33 0.97 1.17 -0.85 0.00 0.00 174.74 176.12 3pdz n LYS 54 N 0.38 0.59 -3.16 1.40 4.81 -1.26 -0.94 118.16 119.98 3pdz n LYS 54 Ca -0.16 0.21 -0.20 0.00 -0.87 0.00 0.00 58.31 57.29 3pdz n LYS 54 Cb 0.60 -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 1.85 -0.49 3.72 3.14 0.00 0.58 -4.71 105.19 109.28 3pdz n GLY 55 Ca 0.17 0.07 -0.42 0.00 0.00 0.00 0.00 46.02 45.84 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 -2.57 6.65 -1.06 1.61 1.01 -0.12 -4.15 116.67 118.04 3pdz s ASP 56 Ca 0.31 2.56 -0.18 0.00 0.71 0.00 0.00 52.55 55.95 3pdz s ASP 56 Cb -0.16 -2.60 0.12 0.00 1.01 0.00 0.00 42.92 41.29 3pdz s ASP 56 CO 0.38 -0.77 1.34 -0.60 0.21 0.00 0.00 175.17 175.74 3pdz s ARG 57 N 0.94 3.76 -0.31 8.23 3.52 -0.97 -3.19 118.95 130.93 3pdz s ARG 57 Ca 0.67 -1.85 -0.29 0.00 -0.13 0.00 0.00 55.73 54.14 3pdz s ARG 57 Cb -0.42 -5.12 0.01 0.00 -1.56 0.00 0.00 34.95 27.86 3pdz s ARG 57 CO 0.32 -1.93 1.10 0.14 -0.81 0.00 0.00 175.30 174.13 3pdz s VAL 58 N 3.11 4.48 -0.10 7.11 -7.23 -1.12 0.10 120.40 126.74 3pdz s VAL 58 Ca 0.41 1.71 0.14 0.00 -1.81 0.00 0.00 61.98 62.42 3pdz s VAL 58 Cb -0.02 -4.37 -0.21 0.00 0.56 0.00 0.00 36.38 32.34 3pdz s VAL 58 CO -0.05 -0.45 0.34 0.18 -0.31 0.00 0.00 175.10 174.81 3pdz n LEU 59 N 6.89 0.08 -3.79 1.32 4.77 -1.10 -3.74 117.00 121.44 3pdz n LEU 59 Ca 0.12 -0.06 -0.13 0.00 -0.03 0.00 0.00 56.01 55.91 3pdz n LEU 59 Cb 0.47 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.47 3pdz n LEU 59 CO 0.59 0.02 -0.03 0.00 -1.33 0.00 0.00 177.39 176.64 3pdz s ALA 60 N -2.88 -0.67 -0.27 -1.18 0.00 -0.74 0.16 121.76 116.18 3pdz s ALA 60 Ca -0.04 0.28 -0.04 0.00 0.00 0.00 0.00 51.96 52.16 3pdz s ALA 60 Cb 0.09 0.02 0.09 0.00 0.00 0.00 0.00 23.12 23.32 3pdz s ALA 60 CO 0.58 -0.23 0.12 0.08 0.00 0.00 0.00 175.76 176.30 3pdz s VAL 61 N -1.17 0.02 -0.85 0.00 1.01 -0.93 -1.94 120.40 116.55 3pdz s VAL 61 Ca -0.12 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.16 3pdz s VAL 61 Cb -0.05 -0.96 0.00 0.00 0.00 0.00 0.00 36.38 35.36 3pdz s VAL 61 CO 0.03 -0.63 0.00 0.59 0.00 0.00 0.00 175.10 175.10 3pdz n ASN 62 N 5.22 -5.10 0.00 3.32 5.03 -0.48 -1.63 115.26 121.61 3pdz n ASN 62 Ca -0.06 0.20 0.00 0.00 0.87 0.00 0.00 54.58 55.59 3pdz n ASN 62 Cb 0.43 -3.31 0.00 0.00 -1.02 0.00 0.00 39.78 35.89 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 -0.49 0.97 3.46 7.41 0.00 -1.26 -5.07 105.19 110.20 3pdz n GLY 63 Ca -0.08 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.51 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 4.88 0.25 1.61 0.11 -0.64 -5.03 120.40 119.58 3pdz s VAL 64 Ca 0.00 -0.35 -0.31 0.00 -2.93 0.00 0.00 61.98 58.39 3pdz s VAL 64 Cb 0.00 -4.26 -0.13 0.00 -1.53 0.00 0.00 36.38 30.47 3pdz s VAL 64 CO 0.00 -0.73 1.51 -0.24 -3.33 0.00 0.00 175.10 172.31 3pdz n SER 65 N 6.15 3.28 0.01 3.54 2.88 -1.26 -2.19 113.62 126.03 3pdz n SER 65 Ca -0.06 1.13 0.06 0.00 -1.33 0.00 0.00 58.87 58.67 3pdz n SER 65 Cb 0.46 -1.50 -0.11 0.00 -0.75 0.00 0.00 64.21 62.31 3pdz n SER 65 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 175.04 173.70 3pdz n LEU 66 N 2.36 0.39 -4.51 2.46 -0.00 0.43 -4.90 117.00 113.24 3pdz n LEU 66 Ca 0.11 0.16 -0.40 0.00 -0.00 0.00 0.00 56.01 55.88 3pdz n LEU 66 Cb 0.33 0.08 -0.11 0.00 -0.00 0.00 0.00 43.42 43.72 3pdz n LEU 66 CO 0.63 0.06 2.15 1.21 -0.00 0.00 0.00 177.39 181.45 3pdz n GLU 67 N -2.57 0.34 0.00 1.96 2.13 -1.26 -2.98 120.64 118.26 3pdz n GLU 67 Ca -0.09 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.74 3pdz n GLU 67 Cb 0.71 -2.11 0.00 0.00 0.27 0.00 0.00 31.44 30.31 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3pdz n GLY 68 N 6.37 0.69 3.63 8.31 0.00 -1.25 -5.00 105.19 117.95 3pdz n GLY 68 Ca 0.57 -0.78 -0.01 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 -2.05 0.54 4.61 0.00 -1.07 -5.01 121.76 117.66 3pdz s ALA 69 Ca 0.00 0.79 0.00 0.00 0.00 0.00 0.00 51.96 52.76 3pdz s ALA 69 Cb 0.00 0.32 0.07 0.00 0.00 0.00 0.00 23.12 23.51 3pdz s ALA 69 CO 0.00 -0.93 0.52 0.25 0.00 0.00 0.00 175.76 175.60 3pdz n THR 70 N -0.38 0.00 0.45 0.00 -2.24 -1.26 -4.11 114.28 106.74 3pdz n THR 70 Ca -0.06 -0.85 -0.18 0.00 -2.27 0.00 0.00 64.05 60.69 3pdz n THR 70 Cb 0.61 -1.08 -0.08 0.00 -2.10 0.00 0.00 70.33 67.68 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 -0.44 -1.08 -0.79 4.78 2.76 -1.65 -2.64 115.15 116.09 3pdz h HIS 71 Ca -0.17 -0.03 0.21 0.00 -2.20 0.00 0.00 60.37 58.19 3pdz h HIS 71 Cb 0.65 0.36 -0.04 0.00 1.55 0.00 0.00 27.41 29.92 3pdz h HIS 71 CO 0.00 -0.67 0.55 -0.22 -1.30 0.00 0.00 177.93 176.30 3pdz h LYS 72 N -1.26 0.09 0.17 5.26 3.64 -1.94 0.18 116.57 122.70 3pdz h LYS 72 Ca -0.12 -0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.25 3pdz h LYS 72 Cb 0.89 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 32.69 3pdz h LYS 72 CO 0.19 0.06 -0.11 0.37 -2.27 0.00 0.00 179.45 177.70 3pdz h GLN 73 N 0.10 -0.26 -0.23 1.90 4.15 -1.86 -1.41 115.11 117.50 3pdz h GLN 73 Ca 0.38 0.02 -0.05 0.00 0.77 0.00 0.00 58.65 59.77 3pdz h GLN 73 Cb 1.37 0.06 -0.01 0.00 0.21 0.00 0.00 27.48 29.11 3pdz h GLN 73 CO -0.04 -0.17 -0.03 0.00 -1.93 0.00 0.00 178.83 176.65 3pdz h ALA 74 N 0.56 0.31 -1.00 3.38 0.00 -0.68 -2.60 119.26 119.23 3pdz h ALA 74 Ca -0.01 -0.24 0.39 0.00 0.00 0.00 0.00 54.91 55.04 3pdz h ALA 74 Cb 0.23 -0.08 -0.17 0.00 0.00 0.00 0.00 17.79 17.76 3pdz h ALA 74 CO 0.01 0.08 0.55 -0.24 0.00 0.00 0.00 179.25 179.65 3pdz h VAL 75 N 0.18 0.09 -0.18 0.00 3.04 -0.50 1.81 116.25 120.69 3pdz h VAL 75 Ca 0.06 -0.03 -0.04 0.00 -1.01 0.00 0.00 66.70 65.68 3pdz h VAL 75 Cb 0.47 -0.02 -0.01 0.00 -2.01 0.00 0.00 31.29 29.73 3pdz h VAL 75 CO 0.02 0.02 -0.05 -0.33 -1.01 0.00 0.00 177.57 176.22 3pdz h GLU 76 N 0.10 0.34 0.15 4.17 5.08 -0.89 -1.32 114.58 122.21 3pdz h GLU 76 Ca 0.81 -0.13 -0.01 0.00 -1.00 0.00 0.00 59.36 59.03 3pdz h GLU 76 Cb 2.07 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 31.30 3pdz h GLU 76 CO -0.72 0.61 -0.07 1.79 -1.00 0.00 0.00 179.01 179.62 3pdz h THR 77 N 0.05 0.95 -0.33 1.13 1.35 0.27 1.49 112.91 117.83 3pdz h THR 77 Ca 0.04 -0.45 0.06 0.00 -0.55 0.00 0.00 66.41 65.52 3pdz h THR 77 Cb 0.49 1.23 -0.06 0.00 -1.73 0.00 0.00 68.15 68.08 3pdz h THR 77 CO 0.02 0.11 -0.08 -0.07 -0.25 0.00 0.00 175.52 175.25 3pdz h LEU 78 N -0.42 -0.30 0.50 3.87 3.38 0.17 -3.05 115.31 119.47 3pdz h LEU 78 Ca -0.02 0.10 -0.02 0.00 0.09 0.00 0.00 57.88 58.02 3pdz h LEU 78 Cb 0.33 0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.29 3pdz h LEU 78 CO 0.03 -0.11 -0.24 -0.09 0.09 0.00 0.00 178.44 178.13 3pdz h ARG 79 N 0.00 -0.65 -3.98 1.13 1.12 -1.18 -3.34 114.38 107.49 3pdz h ARG 79 Ca 0.16 0.04 -0.31 0.00 -1.11 0.00 0.00 59.98 58.76 3pdz h ARG 79 Cb 0.24 0.15 0.03 0.00 -0.01 0.00 0.00 29.97 30.38 3pdz h ARG 79 CO -0.33 -0.43 1.86 0.09 -3.11 0.00 0.00 179.97 178.04 3pdz n ASN 80 N -4.82 2.40 -0.00 -3.80 4.13 0.51 -4.43 115.26 109.24 3pdz n ASN 80 Ca -0.08 -2.29 -0.00 0.00 1.68 0.00 0.00 54.58 53.89 3pdz n ASN 80 Cb 0.27 -0.82 -0.00 0.00 -1.54 0.00 0.00 39.78 37.68 3pdz n ASN 80 CO 0.00 0.00 0.00 0.35 0.28 0.00 0.00 177.26 177.89 3pdz n THR 81 N 5.08 0.03 0.00 3.41 -2.24 -1.22 -4.74 114.28 114.59 3pdz n THR 81 Ca 0.30 0.49 0.00 0.00 -2.27 0.00 0.00 64.05 62.58 3pdz n THR 81 Cb 0.16 -1.52 0.00 0.00 -2.10 0.00 0.00 70.33 66.87 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 1.70 1.36 0.00 3.38 0.00 -1.26 -4.89 105.19 105.47 3pdz n GLY 82 Ca -0.00 -0.92 0.00 0.00 0.00 0.00 0.00 46.02 45.10 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 -4.47 117.38 119.69 3pdz n GLN 83 Ca 0.00 0.00 -0.23 0.00 -1.83 0.00 0.00 57.00 54.94 3pdz n GLN 83 Cb 0.00 -0.70 -0.06 0.00 -0.86 0.00 0.00 30.24 28.62 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 -0.49 3.89 -1.13 -0.39 1.01 -1.26 -2.60 120.40 119.43 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 -3.09 0.26 0.00 0.00 0.00 0.00 36.38 33.54 3pdz s VAL 84 CO 0.00 -0.36 1.18 -0.69 0.00 0.00 0.00 175.10 175.23 3pdz s VAL 85 N -2.23 5.81 -1.08 2.92 1.01 0.41 -4.55 120.40 122.69 3pdz s VAL 85 Ca 0.32 -3.27 -0.11 0.00 0.00 0.00 0.00 61.98 58.92 3pdz s VAL 85 Cb -0.07 -4.67 0.25 0.00 0.00 0.00 0.00 36.38 31.89 3pdz s VAL 85 CO 0.22 -1.28 1.10 -2.28 0.00 0.00 0.00 175.10 172.87 3pdz s HIS 86 N -0.68 4.08 -0.30 5.22 5.04 -1.25 -0.39 115.29 127.00 3pdz s HIS 86 Ca 0.33 -2.49 -0.11 0.00 -1.54 0.00 0.00 55.06 51.25 3pdz s HIS 86 Cb -0.09 -3.91 -0.03 0.00 0.04 0.00 0.00 32.58 28.60 3pdz s HIS 86 CO -0.06 -1.03 0.19 -0.51 -2.34 0.00 0.00 174.74 170.99 3pdz s LEU 87 N -0.61 4.13 -0.57 8.88 1.43 -0.02 -1.39 118.68 130.53 3pdz s LEU 87 Ca 0.30 -0.22 -0.19 0.00 -1.03 0.00 0.00 54.13 53.00 3pdz s LEU 87 Cb -0.09 -2.09 0.09 0.00 0.03 0.00 0.00 46.19 44.13 3pdz s LEU 87 CO -0.07 -0.12 0.67 -0.76 0.23 0.00 0.00 176.35 176.29 3pdz s LEU 88 N 1.72 5.33 0.00 1.79 2.01 -0.82 0.18 118.68 128.89 3pdz s LEU 88 Ca 0.06 -1.32 0.00 0.00 0.01 0.00 0.00 54.13 52.88 3pdz s LEU 88 Cb -0.16 -2.33 0.00 0.00 0.01 0.00 0.00 46.19 43.71 3pdz s LEU 88 CO 0.10 -1.04 0.00 0.18 1.01 0.00 0.00 176.35 176.60 3pdz n LEU 89 N 6.22 0.00 -3.91 1.79 4.77 0.51 -1.80 117.00 124.59 3pdz n LEU 89 Ca -0.09 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.78 3pdz n LEU 89 Cb 0.43 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.39 3pdz n LEU 89 CO 0.57 -0.09 -0.36 -0.70 -1.33 0.00 0.00 177.39 175.48 3pdz s GLU 90 N 1.50 0.11 -0.54 3.23 2.12 0.28 -1.37 118.70 124.03 3pdz s GLU 90 Ca 0.00 -0.19 -0.29 0.00 0.36 0.00 0.00 54.97 54.84 3pdz s GLU 90 Cb 0.00 0.02 -0.11 0.00 0.26 0.00 0.00 34.13 34.30 3pdz s GLU 90 CO 0.00 -0.01 2.41 1.17 -0.54 0.00 0.00 175.26 178.29 3pdz n LYS 91 N 2.62 0.92 0.00 4.30 3.00 -0.35 -2.29 118.16 126.36 3pdz n LYS 91 Ca -0.16 0.11 0.00 0.00 -0.00 0.00 0.00 58.31 58.26 3pdz n LYS 91 Cb 0.58 -2.83 0.00 0.00 0.00 0.00 0.00 35.03 32.78 3pdz n LYS 91 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3pdz n GLY 92 N 6.20 -2.52 3.66 3.14 0.00 -1.26 -4.50 105.19 109.90 3pdz n GLY 92 Ca 0.43 -1.43 -0.42 0.00 0.00 0.00 0.00 46.02 44.60 3pdz n GLY 92 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3pdz s GLN 93 N -2.80 4.29 0.51 1.61 -1.52 -1.26 -4.96 119.66 115.53 3pdz s GLN 93 Ca 0.00 1.17 -0.05 0.00 -1.95 0.00 0.00 55.36 54.53 3pdz s GLN 93 Cb 0.00 -3.60 -0.02 0.00 -0.22 0.00 0.00 33.01 29.17 3pdz s GLN 93 CO 0.00 -0.45 0.81 -1.12 -0.25 0.00 0.00 175.29 174.28 3pdz s SER 94 N 1.19 6.05 0.45 5.90 0.01 -1.26 -4.84 113.70 121.21 3pdz s SER 94 Ca 0.41 0.82 0.23 0.00 1.31 0.00 0.00 55.95 58.72 3pdz s SER 94 Cb -0.16 -2.05 1.24 0.00 0.21 0.00 0.00 66.02 65.26 3pdz s SER 94 CO 0.11 -0.71 1.82 -0.65 0.41 0.00 0.00 173.24 174.22 3pdz h PRO 95 N 0.14 0.25 -0.03 12.44 0.11 -1.98 -3.54 132.00 139.39 3pdz h PRO 95 Ca -0.46 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3pdz h PRO 95 Cb 1.22 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.27 3pdz h PRO 95 CO 0.61 0.17 0.00 0.25 -0.21 0.00 0.00 178.00 178.82