#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 0.31 0.00 0.54 -2.85 -1.26 -5.17 119.74 111.31 3pdz s LYS 2 Ca 0.00 0.70 0.00 0.00 -1.00 0.00 0.00 55.97 55.67 3pdz s LYS 2 Cb 0.00 -0.05 0.00 0.00 -2.06 0.00 0.00 37.83 35.72 3pdz s LYS 2 CO 0.00 -0.17 0.00 -0.35 0.10 0.00 0.00 175.35 174.93 3pdz n PRO 3 N 4.35 0.95 0.00 1.78 -0.04 -1.26 -4.53 135.00 136.26 3pdz n PRO 3 Ca -0.23 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.23 3pdz n PRO 3 Cb 0.54 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.00 3pdz n PRO 3 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3pdz n GLY 4 N 2.73 3.01 3.74 0.55 0.00 -1.26 -5.01 105.19 108.94 3pdz n GLY 4 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 3pdz n GLY 4 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 3pdz s ASP 5 N -0.04 6.48 -0.01 1.61 -4.77 -1.26 -4.82 116.67 113.85 3pdz s ASP 5 Ca 0.00 2.82 -0.01 0.00 -3.30 0.00 0.00 52.55 52.06 3pdz s ASP 5 Cb 0.00 -2.62 -0.04 0.00 -1.09 0.00 0.00 42.92 39.17 3pdz s ASP 5 CO 0.00 -0.85 0.08 -0.63 0.70 0.00 0.00 175.17 174.47 3pdz s ILE 6 N 0.27 4.72 0.15 2.11 1.09 -1.26 -0.03 121.20 128.24 3pdz s ILE 6 Ca 0.64 -0.39 -0.06 0.00 -1.10 0.00 0.00 60.65 59.75 3pdz s ILE 6 Cb -0.46 -3.14 -0.02 0.00 -1.06 0.00 0.00 42.46 37.78 3pdz s ILE 6 CO 0.43 0.37 0.19 0.72 -0.10 0.00 0.00 174.94 176.55 3pdz s PHE 7 N -1.17 0.57 0.02 3.97 -0.12 -0.47 -4.87 117.98 115.91 3pdz s PHE 7 Ca 0.22 -0.94 0.04 0.00 -0.05 0.00 0.00 56.93 56.21 3pdz s PHE 7 Cb -0.12 -0.22 -0.02 0.00 -0.63 0.00 0.00 43.02 42.03 3pdz s PHE 7 CO 0.13 -0.63 -0.14 -1.83 -0.05 0.00 0.00 175.22 172.70 3pdz s GLU 8 N -3.99 0.96 -0.31 1.99 -1.05 -1.26 0.18 118.70 115.22 3pdz s GLU 8 Ca 0.19 -0.65 -0.11 0.00 -0.15 0.00 0.00 54.97 54.25 3pdz s GLU 8 Cb 0.05 -0.95 -0.02 0.00 -0.44 0.00 0.00 34.13 32.76 3pdz s GLU 8 CO 0.00 0.24 0.19 0.54 0.95 0.00 0.00 175.26 177.19 3pdz s VAL 9 N -0.67 5.03 -0.97 1.83 0.11 0.56 -4.90 120.40 121.39 3pdz s VAL 9 Ca 0.03 -0.16 -0.03 0.00 -2.93 0.00 0.00 61.98 58.89 3pdz s VAL 9 Cb -0.07 -3.51 0.27 0.00 -1.53 0.00 0.00 36.38 31.54 3pdz s VAL 9 CO 0.01 0.11 1.10 1.21 -3.33 0.00 0.00 175.10 174.20 3pdz n GLU 10 N 5.05 3.48 -2.49 1.54 2.13 -1.22 -0.16 120.64 128.96 3pdz n GLU 10 Ca -0.14 -4.54 -0.25 0.00 0.66 0.00 0.00 57.16 52.90 3pdz n GLU 10 Cb 0.50 -2.45 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 -2.06 3.23 -0.70 4.31 2.96 0.18 -4.85 118.68 121.75 3pdz s LEU 11 Ca 0.32 0.50 -0.17 0.00 -0.22 0.00 0.00 54.13 54.55 3pdz s LEU 11 Cb 0.00 -3.31 0.14 0.00 0.50 0.00 0.00 46.19 43.53 3pdz s LEU 11 CO -0.01 -1.11 0.75 0.00 -1.32 0.00 0.00 176.35 174.66 3pdz s ALA 12 N -2.93 3.63 0.56 5.97 0.00 -1.26 0.17 121.76 127.90 3pdz s ALA 12 Ca 0.54 -2.66 0.27 0.00 0.00 0.00 0.00 51.96 50.12 3pdz s ALA 12 Cb -0.10 -3.57 1.70 0.00 0.00 0.00 0.00 23.12 21.15 3pdz s ALA 12 CO 0.43 -2.38 2.22 -0.22 0.00 0.00 0.00 175.76 175.81 3pdz h LYS 13 N 8.70 0.00 0.20 0.00 3.11 -1.55 0.20 116.57 127.24 3pdz h LYS 13 Ca -0.12 0.00 -0.35 0.00 -2.81 0.00 0.00 60.65 57.38 3pdz h LYS 13 Cb 1.07 0.00 0.02 0.00 -1.00 0.00 0.00 32.23 32.31 3pdz h LYS 13 CO 1.00 0.01 -1.67 -0.91 -2.81 0.00 0.00 179.45 175.08 3pdz h ASN 14 N 0.00 0.67 -0.17 4.20 2.35 -0.40 -3.34 115.58 118.89 3pdz h ASN 14 Ca -0.00 -0.91 -0.15 0.00 -0.55 0.00 0.00 56.30 54.69 3pdz h ASN 14 Cb 0.03 -0.22 -0.01 0.00 0.05 0.00 0.00 38.32 38.18 3pdz h ASN 14 CO 0.00 1.75 -0.43 -0.78 -1.65 0.00 0.00 177.43 176.32 3pdz h ASP 15 N 0.12 0.78 -4.90 5.81 1.82 -1.69 -3.47 116.42 114.88 3pdz h ASP 15 Ca -0.31 -0.36 0.11 0.00 -0.39 0.00 0.00 57.03 56.07 3pdz h ASP 15 Cb 2.12 -0.22 -0.12 0.00 0.68 0.00 0.00 39.33 41.79 3pdz h ASP 15 CO 0.21 1.10 0.43 0.20 -1.61 0.00 0.00 179.24 179.57 3pdz s ASN 16 N -6.87 -0.34 0.00 2.28 0.01 0.65 -5.09 114.94 105.59 3pdz s ASN 16 Ca -0.09 -0.14 0.00 0.00 -0.71 0.00 0.00 52.86 51.92 3pdz s ASN 16 Cb 0.12 0.46 0.00 0.00 0.41 0.00 0.00 41.25 42.24 3pdz s ASN 16 CO 0.85 -0.79 0.00 -1.20 -1.51 0.00 0.00 177.10 174.45 3pdz n SER 17 N -0.34 0.00 -3.28 -1.22 7.64 -1.26 -3.44 113.62 111.71 3pdz n SER 17 Ca -0.09 0.00 -0.14 0.00 1.01 0.00 0.00 58.87 59.65 3pdz n SER 17 Cb 0.62 0.00 -0.02 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 -2.10 -3.43 4.32 -1.26 -4.08 117.00 110.45 3pdz n LEU 18 Ca 0.00 -1.46 -0.03 0.00 -0.02 0.00 0.00 56.01 54.50 3pdz n LEU 18 Cb 0.00 0.11 0.06 0.00 -1.62 0.00 0.00 43.42 41.97 3pdz n LEU 18 CO 0.00 -0.27 0.53 0.61 -1.22 0.00 0.00 177.39 177.04 3pdz n GLY 19 N 2.06 1.45 3.53 -0.72 0.00 -1.26 -3.58 105.19 106.68 3pdz n GLY 19 Ca -0.07 -0.11 -0.33 0.00 0.00 0.00 0.00 46.02 45.51 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 0.08 3.33 -0.54 -0.61 2.07 -1.26 -0.97 121.20 123.31 3pdz s ILE 20 Ca 0.06 -0.73 -0.18 0.00 -1.41 0.00 0.00 60.65 58.39 3pdz s ILE 20 Cb 0.29 -2.37 0.09 0.00 0.13 0.00 0.00 42.46 40.60 3pdz s ILE 20 CO -0.08 0.51 0.60 -0.55 -1.91 0.00 0.00 174.94 173.50 3pdz s SER 21 N -1.01 6.19 0.15 4.50 0.15 -1.06 -4.89 113.70 117.74 3pdz s SER 21 Ca 0.13 -1.30 -0.08 0.00 0.70 0.00 0.00 55.95 55.40 3pdz s SER 21 Cb -0.11 -2.26 -0.06 0.00 -1.71 0.00 0.00 66.02 61.88 3pdz s SER 21 CO 0.03 -0.93 0.45 0.68 1.20 0.00 0.00 173.24 174.67 3pdz s VAL 22 N 2.33 5.05 0.08 4.45 -7.23 -1.26 -1.21 120.40 122.61 3pdz s VAL 22 Ca 0.10 0.34 -0.13 0.00 -1.81 0.00 0.00 61.98 60.49 3pdz s VAL 22 Cb -0.23 -3.64 0.02 0.00 0.56 0.00 0.00 36.38 33.09 3pdz s VAL 22 CO 0.08 0.09 0.29 0.42 -0.31 0.00 0.00 175.10 175.66 3pdz s THR 23 N -1.62 0.10 0.05 5.32 -4.23 -1.18 -4.75 115.64 109.33 3pdz s THR 23 Ca 0.40 -0.82 0.00 0.00 -1.18 0.00 0.00 61.69 60.09 3pdz s THR 23 Cb -0.13 -1.13 0.00 0.00 1.34 0.00 0.00 72.50 72.58 3pdz s THR 23 CO 0.21 -0.45 0.00 0.61 -0.54 0.00 0.00 174.62 174.45 3pdz n GLY 24 N 0.16 -4.73 0.00 3.99 0.00 -1.26 -3.04 105.19 100.31 3pdz n GLY 24 Ca -0.17 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.62 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 1.17 0.24 3.02 -0.02 0.00 -1.26 -1.31 105.19 107.03 3pdz n GLY 25 Ca 0.00 -0.13 -0.37 0.00 0.00 0.00 0.00 46.02 45.52 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 -1.22 0.00 -1.45 1.61 0.24 -1.26 -3.81 118.33 112.44 3pdz n VAL 26 Ca 0.00 -0.36 -0.26 0.00 -2.04 0.00 0.00 64.34 61.68 3pdz n VAL 26 Cb 0.00 -0.04 -0.07 0.00 -1.47 0.00 0.00 33.84 32.26 3pdz n VAL 26 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28 3pdz n ASN 27 N 3.19 6.51 0.16 -1.34 4.13 -1.26 -3.71 115.26 122.94 3pdz n ASN 27 Ca -0.02 -3.02 0.00 0.00 1.68 0.00 0.00 54.58 53.23 3pdz n ASN 27 Cb 0.61 -1.30 0.00 0.00 -1.54 0.00 0.00 39.78 37.55 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 1.44 0.00 0.09 3.41 -1.04 -1.26 -4.93 114.28 112.00 3pdz n THR 28 Ca 0.51 0.00 -0.13 0.00 -2.04 0.00 0.00 64.05 62.38 3pdz n THR 28 Cb 0.58 -0.16 -0.08 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 -0.19 -4.49 8.00 0.87 -1.94 -3.45 113.55 112.35 3pdz h SER 29 Ca 0.00 -0.21 -0.36 0.00 -1.23 0.00 0.00 61.79 59.99 3pdz h SER 29 Cb 0.00 0.05 0.09 0.00 -0.44 0.00 0.00 62.40 62.10 3pdz h SER 29 CO 0.00 0.12 0.18 1.33 -0.53 0.00 0.00 176.83 177.92 3pdz n VAL 30 N -5.06 0.00 -3.11 2.23 0.24 -1.24 -5.05 118.33 106.33 3pdz n VAL 30 Ca -0.09 -1.07 -0.40 0.00 -2.04 0.00 0.00 64.34 60.74 3pdz n VAL 30 Cb 0.21 -1.22 -0.05 0.00 -1.47 0.00 0.00 33.84 31.31 3pdz n VAL 30 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3pdz s ARG 31 N -4.80 4.32 0.43 7.34 1.04 -1.26 -4.73 118.95 121.29 3pdz s ARG 31 Ca 0.55 0.71 0.00 0.00 -1.04 0.00 0.00 55.73 55.95 3pdz s ARG 31 Cb -0.02 -3.50 0.00 0.00 -2.04 0.00 0.00 34.95 29.38 3pdz s ARG 31 CO 0.37 -0.06 0.00 0.72 -0.04 0.00 0.00 175.30 176.29 3pdz n HIS 32 N 4.33 0.00 -1.86 5.89 8.25 -1.26 -2.71 115.22 127.86 3pdz n HIS 32 Ca -0.02 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.43 3pdz n HIS 32 Cb 0.51 0.00 -0.00 0.00 1.12 0.00 0.00 29.99 31.61 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 -0.43 3.92 -1.41 0.00 -1.26 -4.08 105.19 101.93 3pdz n GLY 33 Ca 0.00 -0.01 -0.27 0.00 0.00 0.00 0.00 46.02 45.74 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 -0.14 1.68 0.17 -0.02 0.00 -1.10 -2.62 107.32 105.29 3pdz s GLY 34 Ca 0.00 -0.71 -0.00 0.00 0.00 0.00 0.00 44.72 44.01 3pdz s GLY 34 CO -0.01 -0.62 0.35 -1.50 0.00 0.00 0.00 173.10 171.32 3pdz s ILE 35 N -2.13 5.24 -0.23 0.90 -1.16 -1.25 -4.06 121.20 118.51 3pdz s ILE 35 Ca 0.42 -0.38 -0.02 0.00 -0.51 0.00 0.00 60.65 60.15 3pdz s ILE 35 Cb -0.10 -3.71 0.07 0.00 0.61 0.00 0.00 42.46 39.33 3pdz s ILE 35 CO 0.32 -0.10 0.06 -0.31 -2.81 0.00 0.00 174.94 172.10 3pdz s TYR 36 N -1.78 1.16 0.52 3.50 1.51 -0.43 -2.61 117.35 119.22 3pdz s TYR 36 Ca 0.38 -1.09 -0.21 0.00 -1.01 0.00 0.00 57.07 55.13 3pdz s TYR 36 Cb -0.11 -1.19 -0.07 0.00 -0.11 0.00 0.00 41.96 40.47 3pdz s TYR 36 CO 0.28 -0.70 1.03 1.33 -1.11 0.00 0.00 175.55 176.38 3pdz n VAL 37 N 5.01 3.10 -0.05 0.71 0.24 -1.20 -3.07 118.33 123.07 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 31.47 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 1.08 0.06 -1.84 7.34 2.10 -1.41 2.26 116.57 126.16 3pdz h LYS 38 Ca -0.47 -0.11 0.27 0.00 -2.00 0.00 0.00 60.65 58.34 3pdz h LYS 38 Cb 1.34 0.04 -0.10 0.00 -0.90 0.00 0.00 32.23 32.61 3pdz h LYS 38 CO 0.54 1.05 0.71 0.00 -2.00 0.00 0.00 179.45 179.74 3pdz s ALA 39 N -2.27 -2.02 -0.42 0.07 0.00 -1.14 -4.33 121.76 111.65 3pdz s ALA 39 Ca -0.18 0.40 -0.17 0.00 0.00 0.00 0.00 51.96 52.02 3pdz s ALA 39 Cb -0.02 0.51 0.02 0.00 0.00 0.00 0.00 23.12 23.62 3pdz s ALA 39 CO 0.72 -1.06 0.42 0.14 0.00 0.00 0.00 175.76 175.98 3pdz s VAL 40 N -2.67 5.11 -0.47 0.00 -7.23 -1.26 -2.56 120.40 111.32 3pdz s VAL 40 Ca 0.15 -0.37 -0.29 0.00 -1.81 0.00 0.00 61.98 59.66 3pdz s VAL 40 Cb 0.02 -4.02 0.02 0.00 0.56 0.00 0.00 36.38 32.97 3pdz s VAL 40 CO -0.01 -0.40 1.23 -0.63 -0.31 0.00 0.00 175.10 174.98 3pdz s ILE 41 N 2.08 4.09 -0.26 -0.62 1.09 -0.14 -4.77 121.20 122.66 3pdz s ILE 41 Ca 0.11 1.10 -0.17 0.00 -1.10 0.00 0.00 60.65 60.59 3pdz s ILE 41 Cb -0.17 -4.50 -0.19 0.00 -1.06 0.00 0.00 42.46 36.54 3pdz s ILE 41 CO 0.13 -0.97 1.55 -0.81 -0.10 0.00 0.00 174.94 174.74 3pdz n PRO 42 N 7.99 0.55 0.06 2.79 -0.04 -1.26 -2.95 135.00 142.14 3pdz n PRO 42 Ca 0.13 -1.08 0.00 0.00 -0.04 0.00 0.00 63.50 62.51 3pdz n PRO 42 Cb 0.49 -2.43 0.00 0.00 -0.04 0.00 0.00 33.50 31.52 3pdz n PRO 42 CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 3pdz n GLN 43 N 6.47 0.00 -2.86 0.54 -0.06 -1.26 -4.91 117.38 115.29 3pdz n GLN 43 Ca 0.34 0.00 -0.28 0.00 -2.00 0.00 0.00 57.00 55.05 3pdz n GLN 43 Cb 0.26 0.00 -0.02 0.00 -4.06 0.00 0.00 30.24 26.42 3pdz n GLN 43 CO 0.00 0.00 0.00 0.20 -0.20 0.00 0.00 177.06 177.06 3pdz s GLY 44 N -3.90 1.72 0.49 1.69 0.00 -1.15 -4.86 107.32 101.30 3pdz s GLY 44 Ca 0.00 -0.41 0.03 0.00 0.00 0.00 0.00 44.72 44.33 3pdz s GLY 44 CO 0.00 -0.25 0.96 0.00 0.00 0.00 0.00 173.10 173.81 3pdz h ALA 45 N 0.86 1.68 -0.22 3.20 0.00 -1.70 -2.27 119.26 120.81 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 1.20 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.99 3pdz h ALA 45 CO 0.63 -0.68 0.00 0.00 0.00 0.00 0.00 179.25 179.20 3pdz n ALA 46 N -1.41 -0.19 -0.35 0.00 0.00 -1.26 -1.65 120.51 115.64 3pdz n ALA 46 Ca -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 53.44 53.44 3pdz n ALA 46 Cb 0.80 0.00 0.13 0.00 0.00 0.00 0.00 19.45 20.39 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 1.16 0.28 0.00 4.57 -1.54 1.14 114.58 120.18 3pdz h GLU 47 Ca 0.00 -0.07 -0.01 0.00 -1.18 0.00 0.00 59.36 58.10 3pdz h GLU 47 Cb 0.00 -0.26 -0.02 0.00 -0.16 0.00 0.00 28.75 28.31 3pdz h GLU 47 CO 0.00 0.77 -0.33 0.77 -1.18 0.00 0.00 179.01 179.03 3pdz h SER 48 N 1.19 -0.94 -0.78 1.04 0.02 -1.58 -2.72 113.55 109.78 3pdz h SER 48 Ca 0.38 0.08 -0.05 0.00 -0.84 0.00 0.00 61.79 61.36 3pdz h SER 48 Cb 0.02 0.32 -0.03 0.00 0.14 0.00 0.00 62.40 62.84 3pdz h SER 48 CO -0.13 -0.42 0.29 -0.78 -1.14 0.00 0.00 176.83 174.65 3pdz h ASP 49 N -0.62 1.10 -1.23 3.07 1.82 -1.14 -3.47 116.42 115.94 3pdz h ASP 49 Ca -0.03 -0.19 0.00 0.00 -0.39 0.00 0.00 57.03 56.42 3pdz h ASP 49 Cb 0.56 -0.29 0.00 0.00 0.68 0.00 0.00 39.33 40.28 3pdz h ASP 49 CO -0.07 0.99 0.00 0.61 -1.61 0.00 0.00 179.24 179.16 3pdz n GLY 50 N -0.84 0.79 0.09 -0.78 0.00 0.39 -5.02 105.19 99.83 3pdz n GLY 50 Ca 0.07 -0.56 -0.17 0.00 0.00 0.00 0.00 46.02 45.36 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 -7.28 1.61 2.47 -1.84 -3.48 114.38 105.87 3pdz h ARG 51 Ca 0.00 0.00 -0.50 0.00 -1.26 0.00 0.00 59.98 58.22 3pdz h ARG 51 Cb 0.92 0.00 0.05 0.00 -1.65 0.00 0.00 29.97 29.29 3pdz h ARG 51 CO 0.00 0.72 0.37 -1.50 0.56 0.00 0.00 179.97 180.12 3pdz s ILE 52 N -2.31 4.71 0.07 2.04 1.10 -1.26 -4.86 121.20 120.69 3pdz s ILE 52 Ca -0.24 0.84 -0.01 0.00 -0.51 0.00 0.00 60.65 60.73 3pdz s ILE 52 Cb 0.04 -3.85 -0.04 0.00 0.15 0.00 0.00 42.46 38.77 3pdz s ILE 52 CO 0.49 -1.04 -0.02 -1.00 -2.11 0.00 0.00 174.94 171.26 3pdz s HIS 53 N -3.04 0.60 0.13 3.50 3.76 -1.26 -4.88 115.29 114.10 3pdz s HIS 53 Ca 0.55 -1.09 -0.34 0.00 -0.15 0.00 0.00 55.06 54.03 3pdz s HIS 53 Cb -0.11 -0.42 -0.17 0.00 1.11 0.00 0.00 32.58 33.00 3pdz s HIS 53 CO 0.49 -0.39 1.02 1.63 -0.85 0.00 0.00 174.74 176.65 3pdz n LYS 54 N 0.07 0.65 -2.75 1.40 5.02 -1.26 -1.37 118.16 119.92 3pdz n LYS 54 Ca -0.12 0.23 -0.14 0.00 -2.02 0.00 0.00 58.31 56.25 3pdz n LYS 54 Cb 0.61 -1.64 -0.00 0.00 -0.02 0.00 0.00 35.03 33.98 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 1.89 -0.50 3.73 0.72 0.00 0.76 -4.81 105.19 106.99 3pdz n GLY 55 Ca 0.17 0.03 -0.42 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.25 6.68 -1.07 1.61 1.01 -0.47 -4.40 116.67 117.78 3pdz s ASP 56 Ca 0.13 2.55 -0.21 0.00 0.71 0.00 0.00 52.55 55.74 3pdz s ASP 56 Cb -0.07 -2.60 0.08 0.00 1.01 0.00 0.00 42.92 41.34 3pdz s ASP 56 CO 0.16 -0.73 1.44 -0.13 0.21 0.00 0.00 175.17 176.11 3pdz s ARG 57 N 0.62 3.70 -0.39 8.23 0.52 -1.17 -3.24 118.95 127.23 3pdz s ARG 57 Ca 0.65 -1.52 -0.29 0.00 -0.52 0.00 0.00 55.73 54.05 3pdz s ARG 57 Cb -0.41 -5.28 0.02 0.00 0.52 0.00 0.00 34.95 29.80 3pdz s ARG 57 CO 0.35 -2.10 1.14 0.14 0.02 0.00 0.00 175.30 174.85 3pdz s VAL 58 N 4.12 4.31 -0.35 3.52 -7.23 -1.07 -0.60 120.40 123.10 3pdz s VAL 58 Ca 0.45 1.43 0.13 0.00 -1.81 0.00 0.00 61.98 62.18 3pdz s VAL 58 Cb -0.00 -4.46 -0.17 0.00 0.56 0.00 0.00 36.38 32.30 3pdz s VAL 58 CO -0.06 -0.72 0.44 0.18 -0.31 0.00 0.00 175.10 174.63 3pdz n LEU 59 N 7.46 0.34 -3.81 1.32 4.77 -1.15 -3.79 117.00 122.15 3pdz n LEU 59 Ca 0.13 -0.28 -0.12 0.00 -0.03 0.00 0.00 56.01 55.71 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 0.09 -0.06 0.00 -1.33 0.00 0.00 177.39 176.74 3pdz s ALA 60 N -2.56 -0.58 -0.26 -1.18 0.00 -0.38 0.15 121.76 116.95 3pdz s ALA 60 Ca 0.01 0.10 -0.04 0.00 0.00 0.00 0.00 51.96 52.02 3pdz s ALA 60 Cb 0.09 0.11 0.09 0.00 0.00 0.00 0.00 23.12 23.41 3pdz s ALA 60 CO 0.55 -0.25 0.11 0.08 0.00 0.00 0.00 175.76 176.26 3pdz s VAL 61 N -1.46 0.03 -0.81 0.00 1.01 -1.00 -1.63 120.40 116.54 3pdz s VAL 61 Ca -0.13 -0.67 0.00 0.00 0.00 0.00 0.00 61.98 61.18 3pdz s VAL 61 Cb -0.06 -0.95 0.00 0.00 0.00 0.00 0.00 36.38 35.37 3pdz s VAL 61 CO 0.03 -0.60 0.00 0.59 0.00 0.00 0.00 175.10 175.12 3pdz n ASN 62 N 5.21 -5.06 0.00 3.32 5.03 0.18 -1.67 115.26 122.28 3pdz n ASN 62 Ca -0.06 0.19 0.00 0.00 0.87 0.00 0.00 54.58 55.58 3pdz n ASN 62 Cb 0.44 -3.24 0.00 0.00 -1.02 0.00 0.00 39.78 35.96 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 -0.53 1.00 3.44 7.41 0.00 -1.26 -5.05 105.19 110.20 3pdz n GLY 63 Ca -0.08 0.00 -0.44 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 4.84 0.02 1.61 0.11 -0.67 -5.02 120.40 119.30 3pdz s VAL 64 Ca 0.00 -0.50 -0.31 0.00 -2.93 0.00 0.00 61.98 58.24 3pdz s VAL 64 Cb 0.00 -4.33 -0.10 0.00 -1.53 0.00 0.00 36.38 30.42 3pdz s VAL 64 CO 0.00 -0.86 1.92 -1.20 -3.33 0.00 0.00 175.10 171.63 3pdz n SER 65 N 6.27 3.93 0.00 3.54 7.64 -1.26 -2.37 113.62 131.36 3pdz n SER 65 Ca -0.06 0.94 0.12 0.00 1.01 0.00 0.00 58.87 60.88 3pdz n SER 65 Cb 0.45 -1.49 0.34 0.00 -1.01 0.00 0.00 64.21 62.50 3pdz n SER 65 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 3pdz n LEU 66 N 6.83 0.38 -4.52 -3.43 4.77 0.39 -4.86 117.00 116.56 3pdz n LEU 66 Ca 0.20 0.12 -0.36 0.00 -0.03 0.00 0.00 56.01 55.94 3pdz n LEU 66 Cb 0.37 -0.31 -0.12 0.00 -2.33 0.00 0.00 43.42 41.02 3pdz n LEU 66 CO 0.69 0.09 2.12 -0.62 -1.33 0.00 0.00 177.39 178.34 3pdz n GLU 67 N -1.51 0.30 0.00 3.23 1.02 -1.26 -3.05 120.64 119.37 3pdz n GLU 67 Ca 0.06 -0.04 0.00 0.00 -0.02 0.00 0.00 57.16 57.16 3pdz n GLU 67 Cb 0.34 -2.06 0.00 0.00 -0.02 0.00 0.00 31.44 29.70 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 6.28 0.72 3.64 0.62 0.00 -1.25 -5.00 105.19 110.20 3pdz n GLY 68 Ca 0.58 -0.73 -0.01 0.00 0.00 0.00 0.00 46.02 45.85 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 -1.11 -2.05 0.55 4.61 0.00 -1.08 -5.00 121.76 117.69 3pdz s ALA 69 Ca 0.00 0.73 0.00 0.00 0.00 0.00 0.00 51.96 52.69 3pdz s ALA 69 Cb 0.00 0.35 0.07 0.00 0.00 0.00 0.00 23.12 23.55 3pdz s ALA 69 CO 0.00 -0.95 0.51 0.25 0.00 0.00 0.00 175.76 175.57 3pdz n THR 70 N -0.41 0.00 0.39 0.00 -2.24 -1.25 -4.09 114.28 106.68 3pdz n THR 70 Ca -0.07 -0.83 -0.15 0.00 -2.27 0.00 0.00 64.05 60.73 3pdz n THR 70 Cb 0.62 -1.10 -0.07 0.00 -2.10 0.00 0.00 70.33 67.67 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 -0.46 -0.93 -0.81 4.78 2.76 -1.81 -2.45 115.15 116.23 3pdz h HIS 71 Ca -0.17 -0.02 0.20 0.00 -2.20 0.00 0.00 60.37 58.17 3pdz h HIS 71 Cb 0.64 0.31 -0.05 0.00 1.55 0.00 0.00 27.41 29.85 3pdz h HIS 71 CO 0.00 -0.58 0.56 -0.22 -1.30 0.00 0.00 177.93 176.39 3pdz h LYS 72 N -1.15 0.26 -0.20 5.26 3.64 -1.95 0.13 116.57 122.56 3pdz h LYS 72 Ca -0.10 -0.02 0.01 0.00 -1.27 0.00 0.00 60.65 59.27 3pdz h LYS 72 Cb 0.77 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.52 3pdz h LYS 72 CO 0.17 0.17 0.11 1.96 -2.27 0.00 0.00 179.45 179.59 3pdz h GLN 73 N 0.27 0.23 -0.13 1.90 4.20 -1.89 -0.11 115.11 119.57 3pdz h GLN 73 Ca 0.41 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 59.09 3pdz h GLN 73 Cb 1.19 -0.05 -0.01 0.00 0.30 0.00 0.00 27.48 28.91 3pdz h GLN 73 CO -0.10 0.15 0.02 0.00 -0.67 0.00 0.00 178.83 178.22 3pdz h ALA 74 N 1.09 0.18 -1.04 3.87 0.00 -0.41 -2.11 119.26 120.85 3pdz h ALA 74 Ca 0.08 -0.16 0.36 0.00 0.00 0.00 0.00 54.91 55.18 3pdz h ALA 74 Cb 0.00 -0.05 -0.15 0.00 0.00 0.00 0.00 17.79 17.59 3pdz h ALA 74 CO -0.04 -0.16 0.60 -0.24 0.00 0.00 0.00 179.25 179.41 3pdz h VAL 75 N -0.00 0.21 -0.22 0.00 3.04 -0.44 1.54 116.25 120.38 3pdz h VAL 75 Ca 0.04 -0.08 -0.05 0.00 -1.01 0.00 0.00 66.70 65.61 3pdz h VAL 75 Cb 0.31 -0.03 -0.01 0.00 -2.01 0.00 0.00 31.29 29.55 3pdz h VAL 75 CO 0.00 0.04 -0.05 -0.33 -1.01 0.00 0.00 177.57 176.22 3pdz h GLU 76 N 0.22 0.43 0.25 4.17 5.08 -0.41 -1.38 114.58 122.94 3pdz h GLU 76 Ca 0.77 -0.16 -0.01 0.00 -1.00 0.00 0.00 59.36 58.96 3pdz h GLU 76 Cb 1.92 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 31.15 3pdz h GLU 76 CO -0.62 0.66 -0.12 1.79 -1.00 0.00 0.00 179.01 179.72 3pdz h THR 77 N 0.16 0.80 -0.45 1.13 1.35 0.25 1.45 112.91 117.61 3pdz h THR 77 Ca 0.06 -0.42 0.08 0.00 -0.55 0.00 0.00 66.41 65.58 3pdz h THR 77 Cb 0.50 1.04 -0.07 0.00 -1.73 0.00 0.00 68.15 67.89 3pdz h THR 77 CO 0.02 0.09 0.04 -0.07 -0.25 0.00 0.00 175.52 175.35 3pdz h LEU 78 N -0.56 -0.10 0.53 3.87 3.38 -0.14 -2.90 115.31 119.39 3pdz h LEU 78 Ca -0.03 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 58.00 3pdz h LEU 78 Cb 0.41 0.15 0.01 0.00 0.09 0.00 0.00 40.66 41.32 3pdz h LEU 78 CO 0.06 -0.02 -0.26 -0.09 0.09 0.00 0.00 178.44 178.22 3pdz h ARG 79 N 0.16 -0.69 -3.85 1.13 9.65 -1.18 -3.33 114.38 116.26 3pdz h ARG 79 Ca 0.22 0.05 -0.26 0.00 -1.10 0.00 0.00 59.98 58.89 3pdz h ARG 79 Cb 0.31 0.16 0.02 0.00 -1.39 0.00 0.00 29.97 29.07 3pdz h ARG 79 CO -0.34 -0.42 1.87 0.09 2.80 0.00 0.00 179.97 183.97 3pdz n ASN 80 N -5.26 2.53 0.00 -3.80 3.02 0.50 -4.39 115.26 107.86 3pdz n ASN 80 Ca -0.10 -2.24 0.00 0.00 -0.03 0.00 0.00 54.58 52.22 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 4.85 0.00 0.00 3.41 -2.24 -1.23 -4.78 114.28 114.29 3pdz n THR 81 Ca 0.27 0.45 0.00 0.00 -2.27 0.00 0.00 64.05 62.50 3pdz n THR 81 Cb 0.12 -1.43 0.00 0.00 -2.10 0.00 0.00 70.33 66.92 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 1.42 0.00 3.38 0.00 -1.26 -4.90 105.19 105.52 3pdz n GLY 82 Ca 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 46.02 45.16 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 -3.99 117.38 120.18 3pdz n GLN 83 Ca 0.00 0.00 -0.22 0.00 -1.83 0.00 0.00 57.00 54.95 3pdz n GLN 83 Cb 0.00 -0.71 -0.06 0.00 -0.86 0.00 0.00 30.24 28.61 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 -0.51 3.94 -1.14 -0.39 1.01 -1.26 0.18 120.40 122.23 3pdz s VAL 84 Ca 0.00 -1.66 -0.10 0.00 0.00 0.00 0.00 61.98 60.23 3pdz s VAL 84 Cb 0.00 -3.12 0.26 0.00 0.00 0.00 0.00 36.38 33.52 3pdz s VAL 84 CO 0.00 -0.36 1.20 0.52 0.00 0.00 0.00 175.10 176.46 3pdz n VAL 85 N -1.02 4.54 -3.35 2.92 0.31 0.46 -4.51 118.33 117.67 3pdz n VAL 85 Ca -0.07 -5.27 -0.46 0.00 -0.01 0.00 0.00 64.34 58.53 3pdz n VAL 85 Cb 0.58 -2.55 -0.01 0.00 -0.91 0.00 0.00 33.84 30.95 3pdz n VAL 85 CO 0.00 0.00 0.00 -2.28 -1.32 0.00 0.00 176.83 173.23 3pdz s HIS 86 N -0.77 3.99 -0.25 3.52 5.04 -1.25 0.48 115.29 126.04 3pdz s HIS 86 Ca 0.33 -2.36 -0.11 0.00 -1.54 0.00 0.00 55.06 51.39 3pdz s HIS 86 Cb -0.08 -3.80 -0.05 0.00 0.04 0.00 0.00 32.58 28.70 3pdz s HIS 86 CO -0.06 -0.96 0.19 -0.51 -2.34 0.00 0.00 174.74 171.06 3pdz s LEU 87 N -0.53 4.08 -0.54 8.88 1.43 0.77 0.52 118.68 133.29 3pdz s LEU 87 Ca 0.24 0.09 -0.17 0.00 -1.03 0.00 0.00 54.13 53.27 3pdz s LEU 87 Cb -0.10 -2.14 0.11 0.00 0.03 0.00 0.00 46.19 44.09 3pdz s LEU 87 CO -0.09 0.01 0.54 -0.76 0.23 0.00 0.00 176.35 176.29 3pdz s LEU 88 N 1.35 5.89 0.00 1.79 1.02 -0.65 0.21 118.68 128.29 3pdz s LEU 88 Ca 0.08 -1.62 0.00 0.00 0.02 0.00 0.00 54.13 52.61 3pdz s LEU 88 Cb -0.14 -2.24 0.00 0.00 0.02 0.00 0.00 46.19 43.83 3pdz s LEU 88 CO 0.07 -0.90 0.00 0.18 0.02 0.00 0.00 176.35 175.72 3pdz n LEU 89 N 5.55 0.00 -3.93 1.79 4.77 0.47 -1.25 117.00 124.39 3pdz n LEU 89 Ca -0.12 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.73 3pdz n LEU 89 Cb 0.41 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.37 3pdz n LEU 89 CO 0.54 -0.08 -0.38 -0.70 -1.33 0.00 0.00 177.39 175.45 3pdz s GLU 90 N 1.40 0.23 -0.52 3.23 2.12 0.23 -1.36 118.70 124.03 3pdz s GLU 90 Ca 0.00 -0.22 -0.29 0.00 0.36 0.00 0.00 54.97 54.82 3pdz s GLU 90 Cb 0.00 -0.15 -0.11 0.00 0.26 0.00 0.00 34.13 34.13 3pdz s GLU 90 CO 0.00 0.04 2.40 1.17 -0.54 0.00 0.00 175.26 178.33 3pdz n LYS 91 N 2.69 0.96 -2.38 4.30 3.00 0.95 -3.05 118.16 124.64 3pdz n LYS 91 Ca -0.15 0.12 -0.37 0.00 -0.00 0.00 0.00 58.31 57.91 3pdz n LYS 91 Cb 0.58 -2.85 -0.02 0.00 0.00 0.00 0.00 35.03 32.74 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 10.14 2.79 0.30 3.14 0.00 -1.26 -4.49 107.32 117.94 3pdz s GLY 92 Ca 1.08 0.86 -0.25 0.00 0.00 0.00 0.00 44.72 46.41 3pdz s GLY 92 CO 0.36 1.32 0.90 1.62 0.00 0.00 0.00 173.10 177.30 3pdz s GLN 93 N -2.48 4.51 -0.41 2.90 0.74 -1.26 -5.00 119.66 118.66 3pdz s GLN 93 Ca 0.59 1.23 -0.21 0.00 0.05 0.00 0.00 55.36 57.02 3pdz s GLN 93 Cb -0.27 -2.81 0.02 0.00 1.10 0.00 0.00 33.01 31.05 3pdz s GLN 93 CO 0.33 0.30 0.69 0.45 -0.55 0.00 0.00 175.29 176.51 3pdz s SER 94 N -1.63 6.40 0.63 6.67 0.15 -1.26 -5.01 113.70 119.64 3pdz s SER 94 Ca 0.49 -0.08 -0.18 0.00 0.70 0.00 0.00 55.95 56.88 3pdz s SER 94 Cb -0.18 -2.35 -0.02 0.00 -1.71 0.00 0.00 66.02 61.76 3pdz s SER 94 CO 0.23 -0.76 1.20 -2.65 1.20 0.00 0.00 173.24 172.46 3pdz n PRO 95 N 6.34 1.08 0.00 5.44 -0.02 -1.26 -5.28 135.00 141.30 3pdz n PRO 95 Ca -0.00 0.42 0.12 0.00 -2.02 0.00 0.00 63.50 62.02 3pdz n PRO 95 Cb 0.48 -2.42 0.18 0.00 -0.02 0.00 0.00 33.50 31.71 3pdz n PRO 95 CO 0.00 0.00 0.00 -2.37 1.98 0.00 0.00 175.50 175.11