#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 0.82 0.00 -0.52 2.20 -1.26 -5.08 119.74 115.90 3pdz s LYS 2 Ca 0.00 -1.41 0.00 0.00 -0.36 0.00 0.00 55.97 54.20 3pdz s LYS 2 Cb 0.00 -0.90 0.00 0.00 -1.51 0.00 0.00 37.83 35.42 3pdz s LYS 2 CO 0.00 -1.30 0.00 -0.35 -0.36 0.00 0.00 175.35 173.34 3pdz n PRO 3 N 3.44 0.00 0.00 4.03 -0.04 -1.26 -4.88 135.00 136.30 3pdz n PRO 3 Ca 0.20 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.66 3pdz n PRO 3 Cb 0.48 -0.28 0.00 0.00 -0.04 0.00 0.00 33.50 33.66 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 1.30 1.77 3.77 0.55 0.00 -1.26 -4.98 105.19 106.35 3pdz n GLY 4 Ca 0.00 -0.26 -0.41 0.00 0.00 0.00 0.00 46.02 45.35 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 0.00 6.45 0.49 1.61 1.01 -1.26 -4.70 116.67 120.28 3pdz s ASP 5 Ca 0.00 2.96 -0.19 0.00 0.71 0.00 0.00 52.55 56.03 3pdz s ASP 5 Cb 0.00 -2.66 -0.08 0.00 1.01 0.00 0.00 42.92 41.19 3pdz s ASP 5 CO 0.00 -0.79 1.01 -0.63 0.21 0.00 0.00 175.17 174.96 3pdz s ILE 6 N -1.05 4.11 0.15 0.77 1.09 -1.26 -3.16 121.20 121.84 3pdz s ILE 6 Ca 0.52 1.20 -0.06 0.00 -1.10 0.00 0.00 60.65 61.21 3pdz s ILE 6 Cb -0.45 -3.53 -0.02 0.00 -1.06 0.00 0.00 42.46 37.40 3pdz s ILE 6 CO 0.60 -0.40 0.20 0.72 -0.10 0.00 0.00 174.94 175.96 3pdz s PHE 7 N -2.24 0.56 0.02 3.97 -0.12 -0.46 -4.87 117.98 114.84 3pdz s PHE 7 Ca 0.64 -0.93 0.05 0.00 -0.05 0.00 0.00 56.93 56.63 3pdz s PHE 7 Cb -0.13 -0.21 -0.02 0.00 -0.63 0.00 0.00 43.02 42.03 3pdz s PHE 7 CO 0.23 -0.64 -0.14 -1.83 -0.05 0.00 0.00 175.22 172.79 3pdz s GLU 8 N -3.99 0.96 -0.33 1.99 -1.05 -1.26 0.18 118.70 115.20 3pdz s GLU 8 Ca 0.19 -0.66 -0.12 0.00 -0.15 0.00 0.00 54.97 54.24 3pdz s GLU 8 Cb 0.05 -0.95 -0.01 0.00 -0.44 0.00 0.00 34.13 32.77 3pdz s GLU 8 CO 0.00 0.24 0.21 0.54 0.95 0.00 0.00 175.26 177.21 3pdz s VAL 9 N -0.68 5.07 -0.96 1.83 0.11 0.62 -4.91 120.40 121.48 3pdz s VAL 9 Ca 0.02 -0.29 -0.02 0.00 -2.93 0.00 0.00 61.98 58.76 3pdz s VAL 9 Cb -0.07 -3.60 0.28 0.00 -1.53 0.00 0.00 36.38 31.46 3pdz s VAL 9 CO 0.01 0.01 1.20 1.21 -3.33 0.00 0.00 175.10 174.19 3pdz n GLU 10 N 5.07 3.73 -2.49 1.54 2.13 -1.22 -0.30 120.64 129.10 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 -2.44 3.24 -0.80 4.31 2.96 0.14 -4.86 118.68 121.22 3pdz s LEU 11 Ca 0.33 0.50 -0.16 0.00 -0.22 0.00 0.00 54.13 54.58 3pdz s LEU 11 Cb 0.05 -3.31 0.17 0.00 0.50 0.00 0.00 46.19 43.60 3pdz s LEU 11 CO 0.04 -1.11 0.85 0.00 -1.32 0.00 0.00 176.35 174.81 3pdz s ALA 12 N -2.93 3.75 0.56 5.97 0.00 -1.26 0.16 121.76 128.01 3pdz s ALA 12 Ca 0.54 -2.95 0.27 0.00 0.00 0.00 0.00 51.96 49.83 3pdz s ALA 12 Cb -0.10 -3.66 1.48 0.00 0.00 0.00 0.00 23.12 20.84 3pdz s ALA 12 CO 0.43 -2.48 1.98 -0.22 0.00 0.00 0.00 175.76 175.47 3pdz h LYS 13 N 8.36 0.00 0.06 0.00 3.11 -1.58 0.48 116.57 127.00 3pdz h LYS 13 Ca 0.04 0.00 -0.18 0.00 -2.81 0.00 0.00 60.65 57.70 3pdz h LYS 13 Cb 1.05 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 32.27 3pdz h LYS 13 CO 0.92 0.00 -0.89 -0.91 -2.81 0.00 0.00 179.45 175.76 3pdz h ASN 14 N 0.00 0.20 -0.56 4.20 2.35 -0.43 -3.36 115.58 117.98 3pdz h ASN 14 Ca 0.22 -0.83 -0.05 0.00 -0.55 0.00 0.00 56.30 55.09 3pdz h ASN 14 Cb 1.00 -0.06 -0.03 0.00 0.05 0.00 0.00 38.32 39.28 3pdz h ASN 14 CO -0.00 1.38 0.17 -0.78 -1.65 0.00 0.00 177.43 176.55 3pdz h ASP 15 N -0.67 0.86 -4.63 5.81 1.82 -1.60 -3.46 116.42 114.56 3pdz h ASP 15 Ca -0.21 -0.15 0.06 0.00 -0.39 0.00 0.00 57.03 56.34 3pdz h ASP 15 Cb 1.43 -0.22 -0.17 0.00 0.68 0.00 0.00 39.33 41.04 3pdz h ASP 15 CO -0.01 0.82 0.42 0.54 -1.61 0.00 0.00 179.24 179.41 3pdz s ASN 16 N -6.53 -0.44 0.00 2.28 2.20 0.16 -5.07 114.94 107.54 3pdz s ASN 16 Ca -0.10 0.19 0.00 0.00 -0.94 0.00 0.00 52.86 52.01 3pdz s ASN 16 Cb 0.15 0.42 0.00 0.00 -2.00 0.00 0.00 41.25 39.82 3pdz s ASN 16 CO 0.81 -0.61 0.00 -1.20 -2.94 0.00 0.00 177.10 173.16 3pdz n SER 17 N 0.12 0.00 -2.52 3.54 7.64 -1.26 -3.54 113.62 117.59 3pdz n SER 17 Ca -0.12 0.00 -0.06 0.00 1.01 0.00 0.00 58.87 59.70 3pdz n SER 17 Cb 0.61 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.79 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 -2.56 -3.43 7.99 -1.26 -3.64 117.00 114.10 3pdz n LEU 18 Ca 0.00 -0.62 -0.04 0.00 -0.01 0.00 0.00 56.01 55.35 3pdz n LEU 18 Cb 0.00 0.07 0.10 0.00 -0.11 0.00 0.00 43.42 43.48 3pdz n LEU 18 CO 0.00 -0.10 0.55 0.61 -1.51 0.00 0.00 177.39 176.95 3pdz n GLY 19 N 3.81 1.24 3.46 -0.72 0.00 -1.26 -3.45 105.19 108.28 3pdz n GLY 19 Ca -0.04 -0.12 -0.33 0.00 0.00 0.00 0.00 46.02 45.53 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 0.13 3.27 -0.56 -0.61 2.07 -1.26 -1.16 121.20 123.08 3pdz s ILE 20 Ca 0.12 -0.62 -0.22 0.00 -1.41 0.00 0.00 60.65 58.52 3pdz s ILE 20 Cb 0.35 -2.34 0.06 0.00 0.13 0.00 0.00 42.46 40.66 3pdz s ILE 20 CO -0.09 0.56 0.82 -0.55 -1.91 0.00 0.00 174.94 173.77 3pdz s SER 21 N -0.27 6.26 0.22 4.50 0.15 -1.11 -4.89 113.70 118.55 3pdz s SER 21 Ca 0.02 -0.71 -0.06 0.00 0.70 0.00 0.00 55.95 55.91 3pdz s SER 21 Cb -0.13 -2.38 -0.06 0.00 -1.71 0.00 0.00 66.02 61.75 3pdz s SER 21 CO 0.03 -1.14 0.48 0.68 1.20 0.00 0.00 173.24 174.48 3pdz s VAL 22 N 3.44 5.07 0.28 4.45 -7.23 -1.26 -1.29 120.40 123.86 3pdz s VAL 22 Ca 0.23 0.11 -0.02 0.00 -1.81 0.00 0.00 61.98 60.48 3pdz s VAL 22 Cb -0.16 -3.67 0.01 0.00 0.56 0.00 0.00 36.38 33.12 3pdz s VAL 22 CO 0.14 -0.12 0.41 0.41 -0.31 0.00 0.00 175.10 175.63 3pdz n THR 23 N -0.37 0.00 0.00 5.32 -1.04 -1.18 -4.72 114.28 112.30 3pdz n THR 23 Ca -0.02 -1.37 0.00 0.00 -2.04 0.00 0.00 64.05 60.62 3pdz n THR 23 Cb 0.53 0.87 0.00 0.00 -1.82 0.00 0.00 70.33 69.91 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 -0.46 2.89 5.00 3.41 0.00 -1.26 -3.16 105.19 111.61 3pdz n GLY 24 Ca -0.00 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 45.75 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 1.02 -0.02 0.00 -1.23 -2.50 105.19 102.94 3pdz n GLY 25 Ca 0.00 -0.01 -0.16 0.00 0.00 0.00 0.00 46.02 45.85 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 0.18 -1.16 1.61 0.24 -1.26 -4.01 118.33 113.93 3pdz n VAL 26 Ca 0.00 -0.05 -0.34 0.00 -2.04 0.00 0.00 64.34 61.91 3pdz n VAL 26 Cb 0.00 0.00 -0.02 0.00 -1.47 0.00 0.00 33.84 32.35 3pdz n VAL 26 CO 0.00 0.00 0.00 -0.46 -2.14 0.00 0.00 176.83 174.23 3pdz n ASN 27 N 0.49 5.73 0.00 -1.34 6.94 -1.25 -3.44 115.26 122.37 3pdz n ASN 27 Ca 0.06 -2.55 0.00 0.00 -0.02 0.00 0.00 54.58 52.07 3pdz n ASN 27 Cb 0.04 -1.35 0.00 0.00 -2.36 0.00 0.00 39.78 36.10 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -1.03 0.00 0.00 177.26 176.64 3pdz n THR 28 N 4.40 0.00 -0.01 5.53 -1.04 -1.26 -4.95 114.28 116.95 3pdz n THR 28 Ca 0.58 0.00 -0.22 0.00 -2.04 0.00 0.00 64.05 62.38 3pdz n THR 28 Cb 0.25 -0.15 -0.14 0.00 -1.82 0.00 0.00 70.33 68.47 3pdz n THR 28 CO 0.00 0.00 0.00 -0.24 -0.64 0.00 0.00 175.07 174.19 3pdz n SER 29 N -2.23 2.09 -3.19 8.00 2.88 -1.22 -4.95 113.62 114.99 3pdz n SER 29 Ca 0.00 0.24 -0.19 0.00 -1.33 0.00 0.00 58.87 57.59 3pdz n SER 29 Cb 0.00 -0.88 0.16 0.00 -0.75 0.00 0.00 64.21 62.73 3pdz n SER 29 CO 0.00 0.00 0.00 1.33 -1.23 0.00 0.00 175.04 175.14 3pdz n VAL 30 N -3.64 0.00 0.03 2.46 0.24 -1.24 -4.95 118.33 111.23 3pdz n VAL 30 Ca -0.32 -0.38 -0.11 0.00 -2.04 0.00 0.00 64.34 61.49 3pdz n VAL 30 Cb 0.99 -1.26 -0.05 0.00 -1.47 0.00 0.00 33.84 32.05 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 -0.15 0.00 7.34 2.47 -1.91 -3.45 114.38 118.69 3pdz h ARG 31 Ca -0.27 0.01 0.00 0.00 -1.26 0.00 0.00 59.98 58.46 3pdz h ARG 31 Cb 0.80 0.03 0.00 0.00 -1.65 0.00 0.00 29.97 29.15 3pdz h ARG 31 CO 0.18 -0.10 0.00 0.72 0.56 0.00 0.00 179.97 181.33 3pdz n HIS 32 N -5.23 -1.90 -1.75 3.04 8.25 -1.26 -4.98 115.22 111.40 3pdz n HIS 32 Ca -0.05 0.23 -0.03 0.00 -0.26 0.00 0.00 57.72 57.61 3pdz n HIS 32 Cb 0.15 0.93 -0.03 0.00 1.12 0.00 0.00 29.99 32.16 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 -0.18 0.22 3.87 -1.41 0.00 -1.26 -3.96 105.19 102.47 3pdz n GLY 33 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.44 2.31 0.37 -0.02 0.00 -1.26 -1.79 107.32 106.49 3pdz s GLY 34 Ca 0.00 -0.27 -0.09 0.00 0.00 0.00 0.00 44.72 44.36 3pdz s GLY 34 CO 0.00 -0.11 0.70 -1.50 0.00 0.00 0.00 173.10 172.19 3pdz s ILE 35 N -1.75 4.86 -0.21 0.90 2.07 -1.24 -3.53 121.20 122.30 3pdz s ILE 35 Ca 0.45 0.43 -0.04 0.00 -1.41 0.00 0.00 60.65 60.08 3pdz s ILE 35 Cb -0.12 -3.73 0.08 0.00 0.13 0.00 0.00 42.46 38.82 3pdz s ILE 35 CO 0.21 -0.46 0.14 -0.31 -1.91 0.00 0.00 174.94 172.61 3pdz s TYR 36 N -2.28 0.10 0.57 3.50 1.51 -1.19 -2.74 117.35 116.82 3pdz s TYR 36 Ca 0.49 -0.35 -0.20 0.00 -1.01 0.00 0.00 57.07 56.00 3pdz s TYR 36 Cb -0.10 -0.67 -0.05 0.00 -0.11 0.00 0.00 41.96 41.02 3pdz s TYR 36 CO 0.31 -0.63 1.08 1.33 -1.11 0.00 0.00 175.55 176.53 3pdz n VAL 37 N 5.28 3.65 0.01 0.71 0.24 -1.20 -3.08 118.33 123.94 3pdz n VAL 37 Ca -0.06 -0.50 -0.18 0.00 -2.04 0.00 0.00 64.34 61.56 3pdz n VAL 37 Cb 0.47 -1.29 -0.14 0.00 -1.47 0.00 0.00 33.84 31.41 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 0.84 0.19 -1.95 7.34 3.64 -1.48 2.13 116.57 127.28 3pdz h LYS 38 Ca -0.49 -0.33 0.26 0.00 -1.27 0.00 0.00 60.65 58.83 3pdz h LYS 38 Cb 1.35 0.12 -0.09 0.00 -0.41 0.00 0.00 32.23 33.20 3pdz h LYS 38 CO 0.53 1.16 0.71 0.00 -2.27 0.00 0.00 179.45 179.57 3pdz s ALA 39 N -2.36 -2.01 -0.40 5.00 0.00 -1.14 -4.35 121.76 116.51 3pdz s ALA 39 Ca -0.16 0.29 -0.17 0.00 0.00 0.00 0.00 51.96 51.93 3pdz s ALA 39 Cb -0.00 0.57 0.01 0.00 0.00 0.00 0.00 23.12 23.70 3pdz s ALA 39 CO 0.78 -1.07 0.42 0.14 0.00 0.00 0.00 175.76 176.03 3pdz s VAL 40 N -2.57 5.11 -0.28 0.00 -7.23 -1.26 -2.77 120.40 111.40 3pdz s VAL 40 Ca 0.17 -0.25 -0.29 0.00 -1.81 0.00 0.00 61.98 59.80 3pdz s VAL 40 Cb 0.01 -3.98 0.01 0.00 0.56 0.00 0.00 36.38 32.98 3pdz s VAL 40 CO -0.00 -0.34 1.14 -0.63 -0.31 0.00 0.00 175.10 174.97 3pdz s ILE 41 N 2.10 4.42 -0.42 -0.62 1.09 -0.31 -4.91 121.20 122.55 3pdz s ILE 41 Ca 0.12 1.65 -0.03 0.00 -1.10 0.00 0.00 60.65 61.30 3pdz s ILE 41 Cb -0.17 -4.29 -0.02 0.00 -1.06 0.00 0.00 42.46 36.91 3pdz s ILE 41 CO 0.13 -0.40 1.52 -0.81 -0.10 0.00 0.00 174.94 175.28 3pdz n PRO 42 N 6.86 0.97 0.00 2.79 -0.04 -1.26 -3.09 135.00 141.23 3pdz n PRO 42 Ca 0.13 -0.93 0.00 0.00 -0.04 0.00 0.00 63.50 62.66 3pdz n PRO 42 Cb 0.47 -2.20 0.00 0.00 -0.04 0.00 0.00 33.50 31.73 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 4.58 0.00 -2.40 0.54 7.27 -1.26 -5.05 117.38 121.06 3pdz n GLN 43 Ca 0.21 0.00 -0.25 0.00 0.07 0.00 0.00 57.00 57.03 3pdz n GLN 43 Cb 0.07 -0.12 0.05 0.00 2.41 0.00 0.00 30.24 32.65 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 -3.28 1.68 0.29 1.69 0.00 -1.18 -4.95 107.32 101.58 3pdz s GLY 44 Ca 0.00 -0.94 0.17 0.00 0.00 0.00 0.00 44.72 43.95 3pdz s GLY 44 CO 0.00 -0.62 1.50 0.00 0.00 0.00 0.00 173.10 173.99 3pdz n ALA 45 N -2.65 0.93 0.10 3.20 0.00 -1.22 -2.44 120.51 118.42 3pdz n ALA 45 Ca 0.06 0.16 -0.10 0.00 0.00 0.00 0.00 53.44 53.56 3pdz n ALA 45 Cb 0.59 -1.15 -0.07 0.00 0.00 0.00 0.00 19.45 18.83 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 1.78 -0.32 -0.74 0.00 0.00 -1.77 -2.66 119.26 115.55 3pdz h ALA 46 Ca 0.00 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.77 3pdz h ALA 46 Cb 0.16 0.12 -0.05 0.00 0.00 0.00 0.00 17.79 18.01 3pdz h ALA 46 CO 0.00 -0.37 0.45 1.05 0.00 0.00 0.00 179.25 180.37 3pdz h GLU 47 N -0.92 0.81 0.00 0.00 -0.00 -1.65 1.05 114.58 113.87 3pdz h GLU 47 Ca -0.03 -0.05 -0.00 0.00 -0.00 0.00 0.00 59.36 59.28 3pdz h GLU 47 Cb 0.49 -0.18 -0.00 0.00 -0.00 0.00 0.00 28.75 29.06 3pdz h GLU 47 CO 0.05 0.53 -0.01 0.77 -0.00 0.00 0.00 179.01 180.36 3pdz h SER 48 N 0.83 -0.02 -0.85 3.06 0.02 -1.59 -2.77 113.55 112.23 3pdz h SER 48 Ca 0.32 0.00 0.04 0.00 -0.84 0.00 0.00 61.79 61.32 3pdz h SER 48 Cb 0.14 0.01 -0.05 0.00 0.14 0.00 0.00 62.40 62.63 3pdz h SER 48 CO -0.16 -0.01 0.54 -0.78 -1.14 0.00 0.00 176.83 175.28 3pdz h ASP 49 N -0.01 0.88 -0.97 3.07 3.58 -1.43 -3.47 116.42 118.08 3pdz h ASP 49 Ca -0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 3pdz h ASP 49 Cb 0.01 -0.18 0.00 0.00 1.72 0.00 0.00 39.33 40.88 3pdz h ASP 49 CO -0.00 0.59 0.00 0.61 -2.88 0.00 0.00 179.24 177.55 3pdz n GLY 50 N -1.33 0.96 0.07 -0.78 0.00 0.36 -5.00 105.19 99.47 3pdz n GLY 50 Ca 0.11 -0.65 -0.14 0.00 0.00 0.00 0.00 46.02 45.34 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 -7.33 1.61 2.47 -1.85 -3.46 114.38 105.81 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 0.96 0.00 0.06 0.00 -1.65 0.00 0.00 29.97 29.34 3pdz h ARG 51 CO 0.00 0.98 0.37 -1.50 0.56 0.00 0.00 179.97 180.38 3pdz s ILE 52 N -2.26 4.36 0.07 2.04 1.10 -1.26 -4.86 121.20 120.39 3pdz s ILE 52 Ca -0.19 0.66 -0.08 0.00 -0.51 0.00 0.00 60.65 60.53 3pdz s ILE 52 Cb -0.03 -3.74 -0.00 0.00 0.15 0.00 0.00 42.46 38.83 3pdz s ILE 52 CO 0.68 -0.95 0.17 -1.00 -2.11 0.00 0.00 174.94 171.74 3pdz s HIS 53 N -3.17 0.16 0.11 3.50 3.76 -1.26 -4.94 115.29 113.45 3pdz s HIS 53 Ca 0.55 -0.56 -0.34 0.00 -0.15 0.00 0.00 55.06 54.56 3pdz s HIS 53 Cb -0.11 -0.08 -0.18 0.00 1.11 0.00 0.00 32.58 33.32 3pdz s HIS 53 CO 0.52 -0.50 0.97 1.17 -0.85 0.00 0.00 174.74 176.05 3pdz n LYS 54 N 0.13 0.43 -3.10 1.40 0.00 -1.26 -0.93 118.16 114.83 3pdz n LYS 54 Ca -0.16 0.15 -0.20 0.00 0.00 0.00 0.00 58.31 58.11 3pdz n LYS 54 Cb 0.61 -1.53 -0.00 0.00 0.00 0.00 0.00 35.03 34.11 3pdz n LYS 54 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3pdz n GLY 55 N 1.84 -0.49 3.73 3.14 0.00 0.72 -4.79 105.19 109.33 3pdz n GLY 55 Ca 0.18 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 -2.53 6.68 -0.94 1.61 -1.08 -0.11 -4.37 116.67 115.92 3pdz s ASP 56 Ca 0.29 2.56 -0.21 0.00 -0.52 0.00 0.00 52.55 54.67 3pdz s ASP 56 Cb -0.15 -2.60 0.09 0.00 -1.46 0.00 0.00 42.92 38.80 3pdz s ASP 56 CO 0.35 -0.73 1.25 -0.60 0.52 0.00 0.00 175.17 175.96 3pdz s ARG 57 N 0.57 3.55 -0.40 4.34 3.00 -1.08 -3.21 118.95 125.72 3pdz s ARG 57 Ca 0.65 -1.40 -0.26 0.00 -1.00 0.00 0.00 55.73 53.71 3pdz s ARG 57 Cb -0.41 -5.03 0.02 0.00 0.00 0.00 0.00 34.95 29.53 3pdz s ARG 57 CO 0.35 -1.96 0.96 0.14 0.00 0.00 0.00 175.30 174.79 3pdz s VAL 58 N 3.78 4.51 -0.23 7.11 -7.23 -1.11 0.45 120.40 127.68 3pdz s VAL 58 Ca 0.37 1.12 0.14 0.00 -1.81 0.00 0.00 61.98 61.81 3pdz s VAL 58 Cb -0.04 -4.39 -0.19 0.00 0.56 0.00 0.00 36.38 32.32 3pdz s VAL 58 CO -0.08 -0.66 0.40 0.18 -0.31 0.00 0.00 175.10 174.63 3pdz n LEU 59 N 7.00 0.22 -3.81 1.32 7.99 -1.03 -3.72 117.00 124.98 3pdz n LEU 59 Ca 0.08 -0.17 -0.12 0.00 -0.01 0.00 0.00 56.01 55.78 3pdz n LEU 59 Cb 0.48 0.00 -0.09 0.00 -0.11 0.00 0.00 43.42 43.70 3pdz n LEU 59 CO 0.61 0.05 -0.06 0.00 -1.51 0.00 0.00 177.39 176.49 3pdz s ALA 60 N -2.72 -0.58 -0.27 -1.18 0.00 -0.45 0.12 121.76 116.67 3pdz s ALA 60 Ca -0.02 0.11 -0.04 0.00 0.00 0.00 0.00 51.96 52.02 3pdz s ALA 60 Cb 0.09 0.10 0.09 0.00 0.00 0.00 0.00 23.12 23.41 3pdz s ALA 60 CO 0.57 -0.24 0.12 0.08 0.00 0.00 0.00 175.76 176.28 3pdz s VAL 61 N -1.41 0.04 -0.94 0.00 1.01 -0.92 -1.12 120.40 117.05 3pdz s VAL 61 Ca -0.14 -0.73 0.00 0.00 0.00 0.00 0.00 61.98 61.11 3pdz s VAL 61 Cb -0.06 -0.99 0.00 0.00 0.00 0.00 0.00 36.38 35.33 3pdz s VAL 61 CO 0.03 -0.65 0.00 0.59 0.00 0.00 0.00 175.10 175.07 3pdz n ASN 62 N 5.21 -5.06 0.00 3.32 5.03 0.22 -1.54 115.26 122.45 3pdz n ASN 62 Ca -0.06 0.22 0.00 0.00 0.87 0.00 0.00 54.58 55.61 3pdz n ASN 62 Cb 0.43 -3.34 0.00 0.00 -1.02 0.00 0.00 39.78 35.86 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 -0.58 0.98 3.45 7.41 0.00 -1.26 -5.06 105.19 110.13 3pdz n GLY 63 Ca -0.09 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.07 1.61 0.11 -0.59 -5.01 120.40 119.29 3pdz s VAL 64 Ca 0.00 -0.46 -0.30 0.00 -2.93 0.00 0.00 61.98 58.29 3pdz s VAL 64 Cb 0.00 -4.32 -0.08 0.00 -1.53 0.00 0.00 36.38 30.45 3pdz s VAL 64 CO 0.00 -0.83 2.06 -1.20 -3.33 0.00 0.00 175.10 171.80 3pdz n SER 65 N 6.25 3.75 0.03 3.54 7.64 -1.26 -2.17 113.62 131.41 3pdz n SER 65 Ca -0.06 0.65 0.12 0.00 1.01 0.00 0.00 58.87 60.60 3pdz n SER 65 Cb 0.45 -1.52 0.28 0.00 -1.01 0.00 0.00 64.21 62.41 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 8.97 0.52 -4.48 -3.43 4.77 0.31 -4.87 117.00 118.79 3pdz n LEU 66 Ca 0.24 0.18 -0.43 0.00 -0.03 0.00 0.00 56.01 55.97 3pdz n LEU 66 Cb 0.41 -0.26 -0.11 0.00 -2.33 0.00 0.00 43.42 41.13 3pdz n LEU 66 CO 0.68 0.03 2.07 -1.84 -1.33 0.00 0.00 177.39 176.99 3pdz n GLU 67 N -1.77 0.40 0.00 3.23 0.28 -1.25 -3.12 120.64 118.42 3pdz n GLU 67 Ca 0.05 0.04 0.00 0.00 -0.16 0.00 0.00 57.16 57.09 3pdz n GLU 67 Cb 0.38 -2.10 0.00 0.00 1.43 0.00 0.00 31.44 31.15 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3pdz n GLY 68 N 6.50 0.69 3.61 -1.84 0.00 -1.20 -4.98 105.19 107.98 3pdz n GLY 68 Ca 0.54 -0.78 -0.07 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.02 1.07 4.61 0.00 -0.74 -4.98 121.76 118.59 3pdz s ALA 69 Ca 0.00 1.72 -0.07 0.00 0.00 0.00 0.00 51.96 53.61 3pdz s ALA 69 Cb 0.00 -1.13 0.11 0.00 0.00 0.00 0.00 23.12 22.10 3pdz s ALA 69 CO 0.00 -0.26 0.45 0.25 0.00 0.00 0.00 175.76 176.19 3pdz n THR 70 N 0.84 0.00 0.46 0.00 -2.24 -1.26 -4.08 114.28 108.00 3pdz n THR 70 Ca -0.07 -0.24 -0.19 0.00 -2.27 0.00 0.00 64.05 61.28 3pdz n THR 70 Cb 0.58 -1.30 -0.09 0.00 -2.10 0.00 0.00 70.33 67.42 3pdz n THR 70 CO 0.00 0.00 0.00 -0.74 -0.57 0.00 0.00 175.07 173.76 3pdz h HIS 71 N -1.78 -1.09 -0.90 4.78 2.76 -1.65 -2.41 115.15 114.87 3pdz h HIS 71 Ca -0.16 -0.03 0.19 0.00 -2.20 0.00 0.00 60.37 58.18 3pdz h HIS 71 Cb 0.47 0.36 -0.07 0.00 1.55 0.00 0.00 27.41 29.72 3pdz h HIS 71 CO 0.00 -0.67 0.59 -0.22 -1.30 0.00 0.00 177.93 176.33 3pdz h LYS 72 N -1.27 0.45 -0.40 5.26 3.64 -1.94 0.23 116.57 122.54 3pdz h LYS 72 Ca -0.12 -0.03 0.01 0.00 -1.27 0.00 0.00 60.65 59.25 3pdz h LYS 72 Cb 0.90 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 32.60 3pdz h LYS 72 CO 0.20 0.30 0.25 1.96 -2.27 0.00 0.00 179.45 179.88 3pdz h GLN 73 N 0.47 0.48 0.02 1.90 4.20 -1.84 -0.70 115.11 119.64 3pdz h GLN 73 Ca 0.47 -0.03 -0.00 0.00 0.06 0.00 0.00 58.65 59.15 3pdz h GLN 73 Cb 1.08 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 28.75 3pdz h GLN 73 CO -0.19 0.32 -0.01 0.00 -0.67 0.00 0.00 178.83 178.28 3pdz h ALA 74 N 1.17 -0.03 -0.99 3.87 0.00 -0.34 -2.36 119.26 120.58 3pdz h ALA 74 Ca 0.16 -0.17 0.33 0.00 0.00 0.00 0.00 54.91 55.22 3pdz h ALA 74 Cb -0.01 0.01 -0.18 0.00 0.00 0.00 0.00 17.79 17.61 3pdz h ALA 74 CO -0.06 -0.34 0.26 -0.24 0.00 0.00 0.00 179.25 178.87 3pdz h VAL 75 N -0.38 0.05 -0.33 0.00 3.04 -0.33 1.45 116.25 119.75 3pdz h VAL 75 Ca -0.00 -0.01 -0.07 0.00 -1.01 0.00 0.00 66.70 65.60 3pdz h VAL 75 Cb 0.36 0.01 -0.01 0.00 -2.01 0.00 0.00 31.29 29.64 3pdz h VAL 75 CO 0.01 0.01 -0.08 -0.33 -1.01 0.00 0.00 177.57 176.16 3pdz h GLU 76 N 0.04 0.64 0.45 4.17 5.08 -0.91 -1.29 114.58 122.76 3pdz h GLU 76 Ca 0.70 -0.24 -0.02 0.00 -1.00 0.00 0.00 59.36 58.79 3pdz h GLU 76 Cb 1.63 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.85 3pdz h GLU 76 CO -0.83 0.81 -0.22 1.79 -1.00 0.00 0.00 179.01 179.57 3pdz h THR 77 N 0.42 0.50 -0.60 1.13 1.35 0.23 1.20 112.91 117.14 3pdz h THR 77 Ca 0.08 -0.37 0.10 0.00 -0.55 0.00 0.00 66.41 65.67 3pdz h THR 77 Cb 0.57 0.66 -0.07 0.00 -1.73 0.00 0.00 68.15 67.58 3pdz h THR 77 CO 0.03 0.06 0.20 -0.07 -0.25 0.00 0.00 175.52 175.49 3pdz h LEU 78 N -0.84 0.17 0.30 3.87 3.38 -0.28 -2.61 115.31 119.30 3pdz h LEU 78 Ca -0.06 0.09 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 3pdz h LEU 78 Cb 0.56 0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.40 3pdz h LEU 78 CO 0.10 0.10 -0.15 -0.09 0.09 0.00 0.00 178.44 178.50 3pdz h ARG 79 N 0.36 -0.39 -3.47 1.13 1.12 -1.18 -3.32 114.38 108.64 3pdz h ARG 79 Ca 0.30 0.03 -0.18 0.00 -1.11 0.00 0.00 59.98 59.02 3pdz h ARG 79 Cb 0.40 0.09 0.00 0.00 -0.01 0.00 0.00 29.97 30.45 3pdz h ARG 79 CO -0.33 -0.06 1.53 0.09 -3.11 0.00 0.00 179.97 178.10 3pdz n ASN 80 N -5.10 2.51 0.00 -3.80 4.13 0.41 -4.31 115.26 109.09 3pdz n ASN 80 Ca -0.09 -2.10 0.00 0.00 1.68 0.00 0.00 54.58 54.07 3pdz n ASN 80 Cb 0.27 -0.75 0.00 0.00 -1.54 0.00 0.00 39.78 37.76 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 4.18 0.00 0.00 3.41 -2.24 -1.24 -4.84 114.28 113.55 3pdz n THR 81 Ca 0.22 0.47 0.00 0.00 -2.27 0.00 0.00 64.05 62.48 3pdz n THR 81 Cb 0.12 -1.46 0.00 0.00 -2.10 0.00 0.00 70.33 66.89 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 1.66 1.47 0.00 3.38 0.00 -1.26 -4.87 105.19 105.56 3pdz n GLY 82 Ca 0.00 -0.81 0.00 0.00 0.00 0.00 0.00 46.02 45.21 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 -3.92 117.38 120.23 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 -0.58 -0.06 0.00 -0.86 0.00 0.00 30.24 28.74 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 -0.29 3.91 -1.14 -0.39 1.01 -1.26 0.13 120.40 122.36 3pdz s VAL 84 Ca 0.00 -1.67 -0.10 0.00 0.00 0.00 0.00 61.98 60.22 3pdz s VAL 84 Cb 0.00 -3.09 0.26 0.00 0.00 0.00 0.00 36.38 33.55 3pdz s VAL 84 CO 0.00 -0.35 1.21 0.52 0.00 0.00 0.00 175.10 176.47 3pdz n VAL 85 N -0.99 4.56 -3.38 2.92 0.31 0.43 -4.50 118.33 117.69 3pdz n VAL 85 Ca -0.07 -5.28 -0.45 0.00 -0.01 0.00 0.00 64.34 58.53 3pdz n VAL 85 Cb 0.58 -2.54 -0.02 0.00 -0.91 0.00 0.00 33.84 30.96 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 -0.83 4.03 -0.21 3.52 5.04 -1.25 0.27 115.29 125.87 3pdz s HIS 86 Ca 0.33 -2.48 -0.09 0.00 -1.54 0.00 0.00 55.06 51.28 3pdz s HIS 86 Cb -0.08 -3.76 -0.05 0.00 0.04 0.00 0.00 32.58 28.74 3pdz s HIS 86 CO -0.05 -0.94 0.12 -0.51 -2.34 0.00 0.00 174.74 171.01 3pdz s LEU 87 N -0.72 4.08 -0.53 8.88 1.43 0.59 0.73 118.68 133.14 3pdz s LEU 87 Ca 0.25 0.16 -0.14 0.00 -1.03 0.00 0.00 54.13 53.37 3pdz s LEU 87 Cb -0.10 -2.06 0.13 0.00 0.03 0.00 0.00 46.19 44.19 3pdz s LEU 87 CO -0.09 0.15 0.46 -0.76 0.23 0.00 0.00 176.35 176.34 3pdz s LEU 88 N 0.55 6.05 0.00 1.79 1.02 -0.28 0.23 118.68 128.03 3pdz s LEU 88 Ca 0.07 -1.86 0.00 0.00 0.02 0.00 0.00 54.13 52.36 3pdz s LEU 88 Cb -0.12 -2.15 0.00 0.00 0.02 0.00 0.00 46.19 43.94 3pdz s LEU 88 CO 0.00 -0.80 0.00 0.18 0.02 0.00 0.00 176.35 175.75 3pdz n LEU 89 N 5.10 0.00 -3.78 1.79 4.77 0.48 -1.34 117.00 124.02 3pdz n LEU 89 Ca -0.11 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.73 3pdz n LEU 89 Cb 0.40 0.00 -0.15 0.00 -2.33 0.00 0.00 43.42 41.35 3pdz n LEU 89 CO 0.50 -0.03 -0.29 -0.70 -1.33 0.00 0.00 177.39 175.54 3pdz s GLU 90 N 2.05 0.04 -0.83 3.23 2.12 0.17 -1.35 118.70 124.13 3pdz s GLU 90 Ca 0.00 0.23 -0.23 0.00 0.36 0.00 0.00 54.97 55.33 3pdz s GLU 90 Cb 0.00 -0.15 -0.19 0.00 0.26 0.00 0.00 34.13 34.05 3pdz s GLU 90 CO 0.00 -0.13 2.44 1.17 -0.54 0.00 0.00 175.26 178.20 3pdz n LYS 91 N 3.89 0.38 -2.14 4.30 0.00 -1.19 -2.64 118.16 120.77 3pdz n LYS 91 Ca -0.23 -0.18 -0.42 0.00 0.00 0.00 0.00 58.31 57.48 3pdz n LYS 91 Cb 0.53 -2.34 -0.03 0.00 0.00 0.00 0.00 35.03 33.19 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 8.07 2.03 -0.05 3.14 0.00 -1.26 -4.41 107.32 114.84 3pdz s GLY 92 Ca 1.16 1.16 -0.24 0.00 0.00 0.00 0.00 44.72 46.81 3pdz s GLY 92 CO 0.37 2.33 0.71 -0.86 0.00 0.00 0.00 173.10 175.64 3pdz s GLN 93 N 0.79 4.44 0.89 2.90 -2.07 -1.26 -4.91 119.66 120.44 3pdz s GLN 93 Ca 0.64 0.90 -0.11 0.00 -1.82 0.00 0.00 55.36 54.96 3pdz s GLN 93 Cb -0.38 -3.43 0.13 0.00 -1.09 0.00 0.00 33.01 28.23 3pdz s GLN 93 CO 0.33 0.10 1.09 -1.54 -1.32 0.00 0.00 175.29 173.95 3pdz s SER 94 N 0.67 3.50 0.14 12.60 1.04 -1.26 -4.96 113.70 125.44 3pdz s SER 94 Ca 0.38 1.52 -0.24 0.00 0.48 0.00 0.00 55.95 58.09 3pdz s SER 94 Cb -0.18 -2.20 -0.00 0.00 0.10 0.00 0.00 66.02 63.73 3pdz s SER 94 CO 0.19 -2.62 1.62 -0.65 0.98 0.00 0.00 173.24 172.75 3pdz h PRO 95 N -1.54 -0.32 -0.02 4.02 0.11 -2.01 -3.55 132.00 128.69 3pdz h PRO 95 Ca -0.49 0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.64 3pdz h PRO 95 Cb 1.28 0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.46 3pdz h PRO 95 CO 0.54 -0.21 0.00 2.41 -0.21 0.00 0.00 178.00 180.53