#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 0.14 0.00 0.54 1.02 -1.26 -5.16 119.74 115.02 3pdz s LYS 2 Ca 0.00 0.50 0.00 0.00 0.02 0.00 0.00 55.97 56.49 3pdz s LYS 2 Cb 0.00 -0.15 0.00 0.00 -0.52 0.00 0.00 37.83 37.16 3pdz s LYS 2 CO 0.00 -0.19 0.00 -2.30 -0.92 0.00 0.00 175.35 171.94 3pdz n PRO 3 N 4.45 -0.09 0.00 -1.68 -0.02 -1.26 -4.29 135.00 132.10 3pdz n PRO 3 Ca -0.22 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.26 3pdz n PRO 3 Cb 0.52 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.00 3pdz n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3pdz n GLY 4 N 0.00 3.17 3.79 -1.23 0.00 -1.26 -5.01 105.19 104.65 3pdz n GLY 4 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.96 5.09 -0.03 1.61 2.15 -1.26 -4.81 116.67 118.47 3pdz s ASP 5 Ca 0.00 1.75 -0.01 0.00 0.43 0.00 0.00 52.55 54.72 3pdz s ASP 5 Cb 0.00 -2.51 -0.04 0.00 -0.30 0.00 0.00 42.92 40.07 3pdz s ASP 5 CO 0.00 -1.64 0.08 -0.63 -0.17 0.00 0.00 175.17 172.81 3pdz s ILE 6 N -2.85 4.74 0.14 4.11 1.09 -1.26 -1.39 121.20 125.77 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 38.07 3pdz s ILE 6 CO 0.52 0.41 0.08 0.72 -0.10 0.00 0.00 174.94 176.57 3pdz s PHE 7 N -1.13 0.83 0.01 3.97 -0.12 -0.64 -4.90 117.98 116.01 3pdz s PHE 7 Ca 0.21 -1.20 0.04 0.00 -0.05 0.00 0.00 56.93 55.93 3pdz s PHE 7 Cb -0.12 -0.45 -0.02 0.00 -0.63 0.00 0.00 43.02 41.81 3pdz s PHE 7 CO 0.11 -0.54 -0.13 -1.83 -0.05 0.00 0.00 175.22 172.78 3pdz s GLU 8 N -4.05 1.00 -0.34 1.99 -1.05 -1.26 0.20 118.70 115.19 3pdz s GLU 8 Ca 0.24 -0.60 -0.12 0.00 -0.15 0.00 0.00 54.97 54.34 3pdz s GLU 8 Cb 0.07 -0.98 -0.01 0.00 -0.44 0.00 0.00 34.13 32.77 3pdz s GLU 8 CO 0.02 0.26 0.22 0.54 0.95 0.00 0.00 175.26 177.24 3pdz s VAL 9 N -0.55 5.06 -0.96 1.83 0.11 0.54 -4.91 120.40 121.51 3pdz s VAL 9 Ca 0.03 -0.32 -0.02 0.00 -2.93 0.00 0.00 61.98 58.74 3pdz s VAL 9 Cb -0.06 -3.61 0.29 0.00 -1.53 0.00 0.00 36.38 31.46 3pdz s VAL 9 CO 0.00 -0.01 1.22 1.21 -3.33 0.00 0.00 175.10 174.19 3pdz n GLU 10 N 5.07 3.79 -2.42 1.54 2.13 -1.21 -0.23 120.64 129.31 3pdz n GLU 10 Ca -0.13 -4.58 -0.25 0.00 0.66 0.00 0.00 57.16 52.87 3pdz n GLU 10 Cb 0.49 -2.44 0.05 0.00 0.27 0.00 0.00 31.44 29.81 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 -2.52 3.11 -0.63 4.31 2.96 0.13 -4.84 118.68 121.20 3pdz s LEU 11 Ca 0.33 0.41 -0.19 0.00 -0.22 0.00 0.00 54.13 54.47 3pdz s LEU 11 Cb 0.06 -3.18 0.11 0.00 0.50 0.00 0.00 46.19 43.67 3pdz s LEU 11 CO 0.05 -1.27 0.74 0.00 -1.32 0.00 0.00 176.35 174.55 3pdz s ALA 12 N -3.01 3.44 0.57 5.97 0.00 -1.26 0.18 121.76 127.66 3pdz s ALA 12 Ca 0.57 -2.32 0.28 0.00 0.00 0.00 0.00 51.96 50.48 3pdz s ALA 12 Cb -0.11 -3.57 1.50 0.00 0.00 0.00 0.00 23.12 20.95 3pdz s ALA 12 CO 0.43 -2.39 1.98 -0.22 0.00 0.00 0.00 175.76 175.55 3pdz h LYS 13 N 9.09 0.00 -6.92 0.00 3.11 -1.71 -3.38 116.57 116.77 3pdz h LYS 13 Ca -0.24 0.00 -0.49 0.00 -2.81 0.00 0.00 60.65 57.11 3pdz h LYS 13 Cb 1.08 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.31 3pdz h LYS 13 CO 1.08 0.00 0.18 -0.80 -2.81 0.00 0.00 179.45 177.10 3pdz s ASN 14 N -5.67 6.57 0.00 4.20 0.01 -0.72 -4.08 114.94 115.25 3pdz s ASN 14 Ca -0.05 1.25 0.00 0.00 -0.71 0.00 0.00 52.86 53.36 3pdz s ASN 14 Cb 0.17 -2.37 0.00 0.00 0.41 0.00 0.00 41.25 39.46 3pdz s ASN 14 CO 0.61 -0.42 0.00 -0.67 -1.51 0.00 0.00 177.10 175.11 3pdz n ASP 15 N -1.27 0.00 -3.65 -1.22 2.03 -1.26 -4.83 116.55 106.36 3pdz n ASP 15 Ca 0.04 0.00 -0.15 0.00 0.52 0.00 0.00 54.79 55.19 3pdz n ASP 15 Cb 0.54 0.00 -0.08 0.00 -0.72 0.00 0.00 41.12 40.86 3pdz n ASP 15 CO 0.00 0.00 0.00 0.20 -1.92 0.00 0.00 177.20 175.48 3pdz s ASN 16 N 0.00 -0.47 0.63 1.67 0.02 -1.26 -5.14 114.94 110.39 3pdz s ASN 16 Ca 0.00 0.59 0.00 0.00 -1.02 0.00 0.00 52.86 52.43 3pdz s ASN 16 Cb 0.00 0.60 0.00 0.00 0.02 0.00 0.00 41.25 41.87 3pdz s ASN 16 CO 0.00 -0.45 0.00 -1.20 0.02 0.00 0.00 177.10 175.47 3pdz n SER 17 N 1.51 0.00 -3.50 -1.22 7.64 -1.26 -4.37 113.62 112.42 3pdz n SER 17 Ca -0.19 -0.92 0.00 0.00 1.01 0.00 0.00 58.87 58.78 3pdz n SER 17 Cb 0.56 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.76 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 -0.56 -3.43 7.99 -1.26 -1.44 117.00 118.30 3pdz n LEU 18 Ca 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 56.01 55.99 3pdz n LEU 18 Cb 0.00 0.00 -0.01 0.00 -0.11 0.00 0.00 43.42 43.30 3pdz n LEU 18 CO 0.00 -0.77 0.26 0.61 -1.51 0.00 0.00 177.39 175.98 3pdz n GLY 19 N 0.70 0.90 3.50 -0.72 0.00 -1.26 -2.04 105.19 106.26 3pdz n GLY 19 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 3pdz n GLY 19 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3pdz s ILE 20 N 0.00 3.24 -0.33 -0.61 -4.36 -1.26 0.15 121.20 118.03 3pdz s ILE 20 Ca 0.00 -0.65 -0.25 0.00 -0.26 0.00 0.00 60.65 59.49 3pdz s ILE 20 Cb 0.00 -2.29 0.01 0.00 1.25 0.00 0.00 42.46 41.43 3pdz s ILE 20 CO 0.00 0.59 0.87 -0.55 0.24 0.00 0.00 174.94 176.09 3pdz s SER 21 N -0.66 6.70 0.22 4.36 0.15 -1.03 -4.88 113.70 118.57 3pdz s SER 21 Ca 0.10 0.68 -0.05 0.00 0.70 0.00 0.00 55.95 57.38 3pdz s SER 21 Cb -0.11 -2.44 -0.06 0.00 -1.71 0.00 0.00 66.02 61.70 3pdz s SER 21 CO 0.01 -0.73 0.47 0.68 1.20 0.00 0.00 173.24 174.87 3pdz s VAL 22 N 3.21 5.08 0.34 4.45 -7.23 -1.26 -0.85 120.40 124.14 3pdz s VAL 22 Ca 0.36 0.06 -0.03 0.00 -1.81 0.00 0.00 61.98 60.56 3pdz s VAL 22 Cb -0.13 -3.68 0.01 0.00 0.56 0.00 0.00 36.38 33.14 3pdz s VAL 22 CO 0.15 -0.14 0.49 0.41 -0.31 0.00 0.00 175.10 175.70 3pdz n THR 23 N -0.43 0.00 0.00 5.32 -1.04 -1.19 -4.76 114.28 112.18 3pdz n THR 23 Ca -0.02 -1.64 0.00 0.00 -2.04 0.00 0.00 64.05 60.35 3pdz n THR 23 Cb 0.53 1.04 0.00 0.00 -1.82 0.00 0.00 70.33 70.08 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 -0.55 3.02 5.00 3.41 0.00 -1.26 -3.21 105.19 111.60 3pdz n GLY 24 Ca -0.00 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 45.79 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 0.47 2.20 -0.02 0.00 -1.21 -2.58 105.19 104.04 3pdz n GLY 25 Ca 0.00 -0.01 -0.32 0.00 0.00 0.00 0.00 46.02 45.69 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 1.00 -1.08 1.61 0.24 -1.26 -3.93 118.33 114.92 3pdz n VAL 26 Ca 0.00 -0.25 -0.32 0.00 -2.04 0.00 0.00 64.34 61.74 3pdz n VAL 26 Cb 0.00 0.00 -0.03 0.00 -1.47 0.00 0.00 33.84 32.34 3pdz n VAL 26 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28 3pdz n ASN 27 N 1.21 7.18 0.00 -1.34 4.13 -1.25 -3.45 115.26 121.74 3pdz n ASN 27 Ca 0.12 -2.47 0.00 0.00 1.68 0.00 0.00 54.58 53.91 3pdz n ASN 27 Cb 0.14 -1.37 0.00 0.00 -1.54 0.00 0.00 39.78 37.00 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 0.28 0.00 0.00 177.26 177.95 3pdz n THR 28 N 3.78 0.00 0.01 3.41 -1.04 -1.26 -4.93 114.28 114.25 3pdz n THR 28 Ca 0.64 0.00 -0.11 0.00 -2.04 0.00 0.00 64.05 62.55 3pdz n THR 28 Cb 0.21 -0.18 -0.14 0.00 -1.82 0.00 0.00 70.33 68.41 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 0.10 -4.02 8.00 0.87 -1.91 -3.47 113.55 113.11 3pdz h SER 29 Ca 0.00 -0.17 -0.26 0.00 -1.23 0.00 0.00 61.79 60.12 3pdz h SER 29 Cb 0.00 -0.03 0.07 0.00 -0.44 0.00 0.00 62.40 61.99 3pdz h SER 29 CO 0.00 1.15 0.13 1.33 -0.53 0.00 0.00 176.83 178.91 3pdz n VAL 30 N -3.21 0.00 0.41 2.23 0.24 -1.22 -5.02 118.33 111.75 3pdz n VAL 30 Ca -0.15 -0.78 -0.18 0.00 -2.04 0.00 0.00 64.34 61.19 3pdz n VAL 30 Cb 1.03 -1.32 -0.09 0.00 -1.47 0.00 0.00 33.84 31.98 3pdz n VAL 30 CO 0.00 0.00 0.00 -0.09 -2.14 0.00 0.00 176.83 174.60 3pdz h ARG 31 N 0.00 -1.10 0.00 7.34 2.43 -1.89 -3.45 114.38 117.71 3pdz h ARG 31 Ca -0.21 0.07 0.00 0.00 -0.81 0.00 0.00 59.98 59.03 3pdz h ARG 31 Cb 0.70 0.25 0.00 0.00 -0.42 0.00 0.00 29.97 30.50 3pdz h ARG 31 CO 0.19 -0.73 -0.03 0.72 -1.51 0.00 0.00 179.97 178.61 3pdz n HIS 32 N -5.35 -1.83 -1.77 2.20 8.25 -1.26 -4.93 115.22 110.53 3pdz n HIS 32 Ca -0.14 0.32 -0.03 0.00 -0.26 0.00 0.00 57.72 57.62 3pdz n HIS 32 Cb 0.47 0.48 -0.03 0.00 1.12 0.00 0.00 29.99 32.03 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 1.86 0.36 3.89 -1.41 0.00 -1.26 -3.90 105.19 104.72 3pdz n GLY 33 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.41 2.00 0.30 -0.02 0.00 -1.25 -2.18 107.32 105.76 3pdz s GLY 34 Ca 0.00 -0.40 -0.07 0.00 0.00 0.00 0.00 44.72 44.24 3pdz s GLY 34 CO 0.00 -0.27 0.60 -1.50 0.00 0.00 0.00 173.10 171.92 3pdz s ILE 35 N -2.06 4.95 -0.21 0.90 2.07 -1.24 -3.36 121.20 122.26 3pdz s ILE 35 Ca 0.46 0.27 -0.03 0.00 -1.41 0.00 0.00 60.65 59.94 3pdz s ILE 35 Cb -0.11 -3.71 0.07 0.00 0.13 0.00 0.00 42.46 38.84 3pdz s ILE 35 CO 0.27 -0.30 0.05 -0.31 -1.91 0.00 0.00 174.94 172.74 3pdz s TYR 36 N -2.08 1.09 0.57 3.50 1.51 -1.20 -2.53 117.35 118.21 3pdz s TYR 36 Ca 0.46 -0.97 -0.20 0.00 -1.01 0.00 0.00 57.07 55.36 3pdz s TYR 36 Cb -0.11 -1.10 -0.06 0.00 -0.11 0.00 0.00 41.96 40.58 3pdz s TYR 36 CO 0.28 -0.65 0.99 1.33 -1.11 0.00 0.00 175.55 176.39 3pdz n VAL 37 N 5.03 3.47 -0.02 0.71 0.24 -1.16 -3.14 118.33 123.45 3pdz n VAL 37 Ca -0.08 -0.50 -0.21 0.00 -2.04 0.00 0.00 64.34 61.51 3pdz n VAL 37 Cb 0.46 -1.18 -0.13 0.00 -1.47 0.00 0.00 33.84 31.52 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 0.72 0.17 -1.72 7.34 2.10 -1.29 2.18 116.57 126.07 3pdz h LYS 38 Ca -0.48 -0.28 0.29 0.00 -2.00 0.00 0.00 60.65 58.18 3pdz h LYS 38 Cb 1.36 0.11 -0.10 0.00 -0.90 0.00 0.00 32.23 32.69 3pdz h LYS 38 CO 0.52 1.14 0.76 0.00 -2.00 0.00 0.00 179.45 179.87 3pdz s ALA 39 N -2.42 -2.13 -1.10 0.07 0.00 -1.12 -4.37 121.76 110.69 3pdz s ALA 39 Ca -0.22 0.48 -0.11 0.00 0.00 0.00 0.00 51.96 52.11 3pdz s ALA 39 Cb 0.04 0.48 0.24 0.00 0.00 0.00 0.00 23.12 23.88 3pdz s ALA 39 CO 0.72 -1.06 1.15 0.14 0.00 0.00 0.00 175.76 176.71 3pdz s VAL 40 N -2.52 5.71 -0.26 0.00 -7.23 -1.26 -2.45 120.40 112.39 3pdz s VAL 40 Ca 0.16 -3.09 -0.40 0.00 -1.81 0.00 0.00 61.98 56.84 3pdz s VAL 40 Cb 0.03 -4.67 -0.16 0.00 0.56 0.00 0.00 36.38 32.14 3pdz s VAL 40 CO -0.02 -1.28 1.72 -0.38 -0.31 0.00 0.00 175.10 174.83 3pdz n ILE 41 N 3.36 0.29 -0.45 -0.62 2.08 0.39 -4.53 119.36 119.87 3pdz n ILE 41 Ca 0.26 -0.05 -0.15 0.00 0.56 0.00 0.00 62.75 63.37 3pdz n ILE 41 Cb 0.41 -1.19 -0.02 0.00 -0.75 0.00 0.00 39.64 38.09 3pdz n ILE 41 CO 0.00 0.00 0.00 -0.81 0.56 0.00 0.00 176.55 176.30 3pdz n PRO 42 N 5.18 1.12 0.00 0.38 -0.04 -1.26 -2.84 135.00 137.54 3pdz n PRO 42 Ca 0.26 -1.07 0.00 0.00 -0.04 0.00 0.00 63.50 62.65 3pdz n PRO 42 Cb 0.13 -2.29 0.00 0.00 -0.04 0.00 0.00 33.50 31.30 3pdz n PRO 42 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 3pdz n GLN 43 N 4.83 0.00 -2.54 0.54 6.02 -1.26 -5.06 117.38 119.92 3pdz n GLN 43 Ca 0.27 0.00 -0.27 0.00 -0.01 0.00 0.00 57.00 56.99 3pdz n GLN 43 Cb 0.10 -0.03 0.02 0.00 1.02 0.00 0.00 30.24 31.35 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 -1.23 1.56 0.35 1.08 0.00 -1.13 -4.94 107.32 103.01 3pdz s GLY 44 Ca 0.00 -0.66 0.16 0.00 0.00 0.00 0.00 44.72 44.22 3pdz s GLY 44 CO 0.00 -0.43 1.40 0.00 0.00 0.00 0.00 173.10 174.06 3pdz h ALA 45 N 0.02 1.17 0.38 3.20 0.00 -0.64 -2.42 119.26 120.99 3pdz h ALA 45 Ca -0.46 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.43 3pdz h ALA 45 Cb 1.24 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.03 3pdz h ALA 45 CO 0.61 -0.17 -0.18 0.00 0.00 0.00 0.00 179.25 179.50 3pdz h ALA 46 N 1.33 -0.51 -0.77 0.00 0.00 -1.72 -2.82 119.26 114.78 3pdz h ALA 46 Ca 0.00 -0.13 0.06 0.00 0.00 0.00 0.00 54.91 54.84 3pdz h ALA 46 Cb 0.51 0.20 -0.06 0.00 0.00 0.00 0.00 17.79 18.44 3pdz h ALA 46 CO 0.00 -0.49 0.46 1.05 0.00 0.00 0.00 179.25 180.27 3pdz h GLU 47 N -1.11 0.81 0.00 0.00 -0.00 -1.58 1.25 114.58 113.94 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 0.43 -0.18 0.00 0.00 -0.00 0.00 0.00 28.75 29.00 3pdz h GLU 47 CO 0.09 0.54 0.00 0.43 -0.00 0.00 0.00 179.01 180.06 3pdz n SER 48 N -4.70 0.00 -0.31 3.06 7.64 -1.12 -2.67 113.62 115.51 3pdz n SER 48 Ca 0.10 0.96 -0.03 0.00 1.01 0.00 0.00 58.87 60.92 3pdz n SER 48 Cb 0.17 -0.46 0.12 0.00 -1.01 0.00 0.00 64.21 63.04 3pdz n SER 48 CO 0.00 0.00 0.00 -0.78 -3.01 0.00 0.00 175.04 171.25 3pdz h ASP 49 N 0.00 1.08 -0.83 6.43 1.82 -1.47 -3.47 116.42 119.98 3pdz h ASP 49 Ca 0.00 -0.08 0.00 0.00 -0.39 0.00 0.00 57.03 56.56 3pdz h ASP 49 Cb 0.00 -0.27 0.00 0.00 0.68 0.00 0.00 39.33 39.74 3pdz h ASP 49 CO 0.00 0.85 0.00 0.61 -1.61 0.00 0.00 179.24 179.09 3pdz n GLY 50 N -1.21 0.89 0.10 -0.78 0.00 0.43 -4.98 105.19 99.64 3pdz n GLY 50 Ca 0.10 -0.68 -0.13 0.00 0.00 0.00 0.00 46.02 45.31 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 0.21 -6.68 1.61 2.47 -1.84 -3.46 114.38 106.69 3pdz h ARG 51 Ca 0.00 -0.34 -0.49 0.00 -1.26 0.00 0.00 59.98 57.89 3pdz h ARG 51 Cb 0.95 0.13 0.02 0.00 -1.65 0.00 0.00 29.97 29.42 3pdz h ARG 51 CO 0.00 1.16 -0.06 0.42 0.56 0.00 0.00 179.97 182.04 3pdz s ILE 52 N -2.71 5.01 -0.03 2.04 -1.09 -1.26 -4.79 121.20 118.38 3pdz s ILE 52 Ca -0.03 -0.12 -0.02 0.00 -2.23 0.00 0.00 60.65 58.26 3pdz s ILE 52 Cb 0.08 -3.84 0.01 0.00 -1.58 0.00 0.00 42.46 37.13 3pdz s ILE 52 CO 0.87 -0.64 0.06 -1.00 -1.23 0.00 0.00 174.94 173.01 3pdz s HIS 53 N -2.45 -0.07 0.02 3.97 3.76 -1.26 -4.88 115.29 114.39 3pdz s HIS 53 Ca 0.44 0.18 -0.30 0.00 -0.15 0.00 0.00 55.06 55.23 3pdz s HIS 53 Cb -0.10 -0.01 -0.15 0.00 1.11 0.00 0.00 32.58 33.43 3pdz s HIS 53 CO 0.38 -0.05 0.79 1.63 -0.85 0.00 0.00 174.74 176.64 3pdz n LYS 54 N 3.22 0.00 -2.33 1.40 5.02 -1.26 -0.21 118.16 123.99 3pdz n LYS 54 Ca -0.14 0.00 -0.17 0.00 -2.02 0.00 0.00 58.31 55.97 3pdz n LYS 54 Cb 0.58 -1.13 -0.01 0.00 -0.02 0.00 0.00 35.03 34.45 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 1.21 -0.30 3.72 0.72 0.00 0.74 -4.83 105.19 106.45 3pdz n GLY 55 Ca 0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 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 -2.08 6.64 -1.01 1.61 1.01 0.70 -4.36 116.67 119.18 3pdz s ASP 56 Ca 0.00 2.57 -0.23 0.00 0.71 0.00 0.00 52.55 55.60 3pdz s ASP 56 Cb 0.00 -2.59 0.06 0.00 1.01 0.00 0.00 42.92 41.39 3pdz s ASP 56 CO 0.00 -0.78 1.43 -0.13 0.21 0.00 0.00 175.17 175.90 3pdz s ARG 57 N 0.99 3.59 -0.30 8.23 0.52 -0.96 -2.97 118.95 128.05 3pdz s ARG 57 Ca 0.68 -1.16 -0.29 0.00 -0.52 0.00 0.00 55.73 54.44 3pdz s ARG 57 Cb -0.42 -5.33 0.01 0.00 0.52 0.00 0.00 34.95 29.73 3pdz s ARG 57 CO 0.32 -2.18 1.10 0.14 0.02 0.00 0.00 175.30 174.70 3pdz s VAL 58 N 4.83 4.48 -0.33 3.52 -7.23 -1.05 0.86 120.40 125.48 3pdz s VAL 58 Ca 0.45 1.72 0.14 0.00 -1.81 0.00 0.00 61.98 62.48 3pdz s VAL 58 Cb -0.00 -4.36 -0.19 0.00 0.56 0.00 0.00 36.38 32.39 3pdz s VAL 58 CO -0.10 -0.43 0.44 0.18 -0.31 0.00 0.00 175.10 174.88 3pdz n LEU 59 N 6.88 0.32 -3.77 1.32 4.77 -0.68 -3.71 117.00 122.12 3pdz n LEU 59 Ca 0.12 -0.25 -0.13 0.00 -0.03 0.00 0.00 56.01 55.73 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 0.08 0.00 0.00 -1.33 0.00 0.00 177.39 176.73 3pdz s ALA 60 N -2.65 -0.75 -0.29 -1.18 0.00 0.40 0.15 121.76 117.45 3pdz s ALA 60 Ca -0.00 0.38 -0.04 0.00 0.00 0.00 0.00 51.96 52.30 3pdz s ALA 60 Cb 0.10 -0.01 0.10 0.00 0.00 0.00 0.00 23.12 23.30 3pdz s ALA 60 CO 0.58 -0.24 0.12 0.08 0.00 0.00 0.00 175.76 176.30 3pdz s VAL 61 N -1.11 0.03 -1.01 0.00 1.01 -0.95 -0.76 120.40 117.61 3pdz s VAL 61 Ca -0.12 -0.79 0.00 0.00 0.00 0.00 0.00 61.98 61.07 3pdz s VAL 61 Cb -0.05 -1.03 0.00 0.00 0.00 0.00 0.00 36.38 35.30 3pdz s VAL 61 CO 0.03 -0.70 0.00 0.59 0.00 0.00 0.00 175.10 175.02 3pdz n ASN 62 N 5.21 -5.03 0.00 3.32 5.03 0.13 -1.76 115.26 122.16 3pdz n ASN 62 Ca -0.06 0.24 0.00 0.00 0.87 0.00 0.00 54.58 55.63 3pdz n ASN 62 Cb 0.42 -3.37 0.00 0.00 -1.02 0.00 0.00 39.78 35.81 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 -0.64 0.94 3.46 7.41 0.00 -1.26 -5.07 105.19 110.03 3pdz n GLY 63 Ca -0.10 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 4.87 0.29 1.61 0.11 -0.72 -5.03 120.40 119.52 3pdz s VAL 64 Ca 0.00 -0.39 -0.30 0.00 -2.93 0.00 0.00 61.98 58.37 3pdz s VAL 64 Cb 0.00 -4.28 -0.13 0.00 -1.53 0.00 0.00 36.38 30.45 3pdz s VAL 64 CO 0.00 -0.76 1.44 -1.20 -3.33 0.00 0.00 175.10 171.24 3pdz n SER 65 N 6.18 3.12 0.04 3.54 7.64 -1.26 -2.23 113.62 130.66 3pdz n SER 65 Ca -0.06 1.16 0.11 0.00 1.01 0.00 0.00 58.87 61.10 3pdz n SER 65 Cb 0.46 -1.50 -0.10 0.00 -1.01 0.00 0.00 64.21 62.07 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 1.75 0.38 -4.52 -3.43 7.99 0.40 -4.90 117.00 114.67 3pdz n LEU 66 Ca 0.09 0.15 -0.39 0.00 -0.01 0.00 0.00 56.01 55.84 3pdz n LEU 66 Cb 0.34 -0.02 -0.11 0.00 -0.11 0.00 0.00 43.42 43.52 3pdz n LEU 66 CO 0.63 -0.08 2.16 -0.62 -1.51 0.00 0.00 177.39 177.98 3pdz n GLU 67 N -2.45 0.34 0.00 3.23 1.02 -1.26 -2.92 120.64 118.59 3pdz n GLU 67 Ca -0.03 -0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.11 3pdz n GLU 67 Cb 0.57 -2.14 0.00 0.00 -0.02 0.00 0.00 31.44 29.85 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 6.34 0.77 3.59 0.62 0.00 -1.24 -5.01 105.19 110.26 3pdz n GLY 68 Ca 0.57 -0.76 -0.04 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 -1.51 -2.02 0.49 4.61 0.00 -0.93 -5.01 121.76 117.39 3pdz s ALA 69 Ca 0.00 1.26 0.00 0.00 0.00 0.00 0.00 51.96 53.22 3pdz s ALA 69 Cb 0.00 0.11 0.05 0.00 0.00 0.00 0.00 23.12 23.28 3pdz s ALA 69 CO 0.00 -0.71 0.38 0.25 0.00 0.00 0.00 175.76 175.68 3pdz n THR 70 N -0.20 0.00 0.41 0.00 -2.24 -1.26 -4.06 114.28 106.92 3pdz n THR 70 Ca -0.03 -0.62 -0.18 0.00 -2.27 0.00 0.00 64.05 60.95 3pdz n THR 70 Cb 0.60 -1.15 -0.09 0.00 -2.10 0.00 0.00 70.33 67.59 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 -0.41 -0.97 -0.85 4.78 2.76 -1.65 -2.36 115.15 116.44 3pdz h HIS 71 Ca -0.13 -0.02 0.20 0.00 -2.20 0.00 0.00 60.37 58.22 3pdz h HIS 71 Cb 0.47 0.32 -0.06 0.00 1.55 0.00 0.00 27.41 29.70 3pdz h HIS 71 CO 0.00 -0.59 0.57 -0.22 -1.30 0.00 0.00 177.93 176.39 3pdz h LYS 72 N -1.18 0.33 -0.02 5.26 3.64 -1.95 0.34 116.57 122.98 3pdz h LYS 72 Ca -0.11 -0.02 0.01 0.00 -1.27 0.00 0.00 60.65 59.26 3pdz h LYS 72 Cb 0.82 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.56 3pdz h LYS 72 CO 0.18 0.22 -0.01 0.37 -2.27 0.00 0.00 179.45 177.93 3pdz h GLN 73 N 0.34 -0.01 -0.32 1.90 4.15 -1.86 -0.94 115.11 118.37 3pdz h GLN 73 Ca 0.43 0.00 -0.06 0.00 0.77 0.00 0.00 58.65 59.79 3pdz h GLN 73 Cb 1.15 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.84 3pdz h GLN 73 CO -0.13 -0.00 -0.04 0.00 -1.93 0.00 0.00 178.83 176.72 3pdz h ALA 74 N 1.02 0.43 -1.04 3.38 0.00 -0.44 -2.37 119.26 120.24 3pdz h ALA 74 Ca 0.01 -0.26 0.35 0.00 0.00 0.00 0.00 54.91 55.01 3pdz h ALA 74 Cb 0.02 -0.11 -0.15 0.00 0.00 0.00 0.00 17.79 17.55 3pdz h ALA 74 CO -0.03 0.23 0.60 -0.24 0.00 0.00 0.00 179.25 179.81 3pdz h VAL 75 N 0.37 0.22 -0.21 0.00 3.04 -0.06 1.46 116.25 121.08 3pdz h VAL 75 Ca 0.08 -0.08 -0.04 0.00 -1.01 0.00 0.00 66.70 65.65 3pdz h VAL 75 Cb 0.51 -0.03 -0.01 0.00 -2.01 0.00 0.00 31.29 29.75 3pdz h VAL 75 CO 0.02 0.04 -0.03 -0.33 -1.01 0.00 0.00 177.57 176.26 3pdz h GLU 76 N 0.23 0.39 0.26 4.17 4.39 -0.67 -1.50 114.58 121.85 3pdz h GLU 76 Ca 0.77 -0.14 -0.01 0.00 0.34 0.00 0.00 59.36 60.31 3pdz h GLU 76 Cb 1.90 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 30.53 3pdz h GLU 76 CO -0.61 0.62 -0.13 1.79 -1.16 0.00 0.00 179.01 179.53 3pdz h THR 77 N 0.12 0.79 -0.45 1.13 1.35 0.21 1.39 112.91 117.44 3pdz h THR 77 Ca 0.05 -0.39 0.08 0.00 -0.55 0.00 0.00 66.41 65.60 3pdz h THR 77 Cb 0.47 1.01 -0.07 0.00 -1.73 0.00 0.00 68.15 67.83 3pdz h THR 77 CO 0.02 0.08 0.05 -0.07 -0.25 0.00 0.00 175.52 175.35 3pdz h LEU 78 N -0.56 -0.08 0.53 3.87 3.38 -0.28 -3.00 115.31 119.17 3pdz h LEU 78 Ca -0.04 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 58.00 3pdz h LEU 78 Cb 0.41 0.14 0.01 0.00 0.09 0.00 0.00 40.66 41.31 3pdz h LEU 78 CO 0.06 -0.01 -0.26 -0.09 0.09 0.00 0.00 178.44 178.23 3pdz h ARG 79 N 0.17 -0.69 -3.52 1.13 2.43 -1.20 -3.33 114.38 109.37 3pdz h ARG 79 Ca 0.22 0.05 -0.18 0.00 -0.81 0.00 0.00 59.98 59.26 3pdz h ARG 79 Cb 0.31 0.16 0.00 0.00 -0.42 0.00 0.00 29.97 30.02 3pdz h ARG 79 CO -0.33 -0.46 1.59 0.09 -1.51 0.00 0.00 179.97 179.34 3pdz n ASN 80 N -5.04 2.50 -0.01 -3.80 3.02 0.47 -4.31 115.26 108.10 3pdz n ASN 80 Ca -0.09 -2.11 -0.01 0.00 -0.03 0.00 0.00 54.58 52.35 3pdz n ASN 80 Cb 0.28 -0.76 -0.00 0.00 -0.61 0.00 0.00 39.78 38.70 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 4.26 0.11 0.00 3.41 -2.24 -1.23 -4.80 114.28 113.79 3pdz n THR 81 Ca 0.22 0.48 0.00 0.00 -2.27 0.00 0.00 64.05 62.48 3pdz n THR 81 Cb 0.11 -1.56 0.00 0.00 -2.10 0.00 0.00 70.33 66.78 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 1.60 1.44 0.00 3.38 0.00 -1.26 -4.87 105.19 105.48 3pdz n GLY 82 Ca -0.01 -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 -4.14 117.38 120.02 3pdz n GLN 83 Ca 0.00 0.00 -0.24 0.00 -1.83 0.00 0.00 57.00 54.93 3pdz n GLN 83 Cb 0.00 -0.83 -0.07 0.00 -0.86 0.00 0.00 30.24 28.49 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 -0.68 3.85 -1.11 -0.39 1.01 -1.26 -1.75 120.40 120.07 3pdz s VAL 84 Ca 0.00 -1.59 -0.10 0.00 0.00 0.00 0.00 61.98 60.29 3pdz s VAL 84 Cb 0.00 -3.02 0.25 0.00 0.00 0.00 0.00 36.38 33.61 3pdz s VAL 84 CO 0.00 -0.27 1.14 -0.69 0.00 0.00 0.00 175.10 175.28 3pdz s VAL 85 N -2.06 5.79 -0.98 2.92 1.01 0.48 -4.50 120.40 123.05 3pdz s VAL 85 Ca 0.31 -3.18 -0.11 0.00 0.00 0.00 0.00 61.98 58.99 3pdz s VAL 85 Cb -0.08 -4.65 0.25 0.00 0.00 0.00 0.00 36.38 31.90 3pdz s VAL 85 CO 0.21 -1.26 0.95 -2.28 0.00 0.00 0.00 175.10 172.72 3pdz s HIS 86 N -0.58 4.03 -0.27 5.22 5.04 -1.24 0.22 115.29 127.71 3pdz s HIS 86 Ca 0.32 -2.40 -0.09 0.00 -1.54 0.00 0.00 55.06 51.35 3pdz s HIS 86 Cb -0.09 -3.81 -0.03 0.00 0.04 0.00 0.00 32.58 28.69 3pdz s HIS 86 CO -0.07 -0.96 0.13 -0.51 -2.34 0.00 0.00 174.74 170.99 3pdz s LEU 87 N -0.63 3.75 -0.55 8.88 1.43 0.68 0.23 118.68 132.46 3pdz s LEU 87 Ca 0.25 -0.17 -0.20 0.00 -1.03 0.00 0.00 54.13 52.98 3pdz s LEU 87 Cb -0.10 -2.01 0.07 0.00 0.03 0.00 0.00 46.19 44.18 3pdz s LEU 87 CO -0.08 -0.06 0.72 -0.76 0.23 0.00 0.00 176.35 176.39 3pdz s LEU 88 N 1.67 4.94 0.00 1.79 1.02 0.06 0.20 118.68 128.36 3pdz s LEU 88 Ca 0.06 -1.02 0.00 0.00 0.02 0.00 0.00 54.13 53.19 3pdz s LEU 88 Cb -0.16 -2.44 0.00 0.00 0.02 0.00 0.00 46.19 43.62 3pdz s LEU 88 CO 0.07 -1.06 0.00 0.18 0.02 0.00 0.00 176.35 175.56 3pdz n LEU 89 N 6.53 0.00 -3.77 1.79 4.77 0.52 -0.45 117.00 126.39 3pdz n LEU 89 Ca -0.06 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.79 3pdz n LEU 89 Cb 0.45 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.41 3pdz n LEU 89 CO 0.57 -0.12 -0.16 -0.70 -1.33 0.00 0.00 177.39 175.65 3pdz s GLU 90 N 0.98 0.19 -0.63 3.23 2.12 0.25 -1.61 118.70 123.22 3pdz s GLU 90 Ca 0.00 0.37 -0.32 0.00 0.36 0.00 0.00 54.97 55.38 3pdz s GLU 90 Cb 0.00 -0.03 -0.15 0.00 0.26 0.00 0.00 34.13 34.21 3pdz s GLU 90 CO 0.00 -0.10 2.42 1.17 -0.54 0.00 0.00 175.26 178.21 3pdz n LYS 91 N 3.65 0.57 -0.75 4.30 3.00 -0.49 -2.26 118.16 126.18 3pdz n LYS 91 Ca -0.20 0.08 -0.30 0.00 -0.00 0.00 0.00 58.31 57.89 3pdz n LYS 91 Cb 0.55 -2.25 0.18 0.00 0.00 0.00 0.00 35.03 33.50 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 8.97 1.65 -0.52 3.14 0.00 -1.26 -4.38 107.32 114.92 3pdz s GLY 92 Ca 1.17 0.37 -0.25 0.00 0.00 0.00 0.00 44.72 46.02 3pdz s GLY 92 CO 0.45 0.85 0.97 -0.86 0.00 0.00 0.00 173.10 174.51 3pdz s GLN 93 N -4.65 3.44 0.20 2.90 -2.07 -1.26 -4.92 119.66 113.30 3pdz s GLN 93 Ca 0.66 -0.01 -0.32 0.00 -1.82 0.00 0.00 55.36 53.87 3pdz s GLN 93 Cb -0.22 -3.99 -0.11 0.00 -1.09 0.00 0.00 33.01 27.59 3pdz s GLN 93 CO 0.59 -1.40 1.65 -1.12 -1.32 0.00 0.00 175.29 173.69 3pdz s SER 94 N 2.62 6.45 0.51 12.60 0.01 -1.26 -4.87 113.70 129.75 3pdz s SER 94 Ca 0.35 2.79 0.25 0.00 1.31 0.00 0.00 55.95 60.65 3pdz s SER 94 Cb -0.11 -2.60 1.35 0.00 0.21 0.00 0.00 66.02 64.87 3pdz s SER 94 CO 0.23 -0.91 1.93 -0.65 0.41 0.00 0.00 173.24 174.25 3pdz h PRO 95 N 6.57 0.09 -0.02 12.44 0.11 -1.99 -3.56 132.00 145.64 3pdz h PRO 95 Ca -0.43 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.67 3pdz h PRO 95 Cb 1.20 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.29 3pdz h PRO 95 CO 0.92 0.06 0.00 0.25 -0.21 0.00 0.00 178.00 179.03