#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 0.38 0.00 0.54 1.02 -1.26 -4.99 119.74 115.43 3pdz s LYS 2 Ca 0.00 0.09 0.00 0.00 0.02 0.00 0.00 55.97 56.08 3pdz s LYS 2 Cb 0.00 -0.41 0.00 0.00 -0.52 0.00 0.00 37.83 36.90 3pdz s LYS 2 CO 0.00 -1.00 0.31 -0.35 -0.92 0.00 0.00 175.35 173.39 3pdz n PRO 3 N 5.34 0.00 0.00 -1.68 -0.04 -1.26 -4.90 135.00 132.46 3pdz n PRO 3 Ca -0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 3pdz n PRO 3 Cb 0.49 -0.80 0.00 0.00 -0.04 0.00 0.00 33.50 33.15 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 -0.03 2.61 3.70 0.55 0.00 -1.26 -5.02 105.19 105.73 3pdz n GLY 4 Ca 0.00 -0.27 -0.32 0.00 0.00 0.00 0.00 46.02 45.43 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 0.34 3.35 0.03 1.61 1.11 -1.26 -4.78 116.67 117.07 3pdz s ASP 5 Ca 0.00 2.16 0.01 0.00 0.18 0.00 0.00 52.55 54.90 3pdz s ASP 5 Cb 0.00 -2.56 -0.04 0.00 1.07 0.00 0.00 42.92 41.39 3pdz s ASP 5 CO 0.00 -2.82 0.09 -0.63 1.18 0.00 0.00 175.17 172.99 3pdz s ILE 6 N -2.59 4.71 0.13 0.77 1.09 -1.26 -2.20 121.20 121.85 3pdz s ILE 6 Ca 0.67 -0.53 -0.02 0.00 -1.10 0.00 0.00 60.65 59.67 3pdz s ILE 6 Cb -0.23 -3.21 -0.04 0.00 -1.06 0.00 0.00 42.46 37.93 3pdz s ILE 6 CO 0.56 0.26 0.07 0.72 -0.10 0.00 0.00 174.94 176.45 3pdz s PHE 7 N -1.28 0.79 0.02 3.97 -0.12 -0.49 -4.88 117.98 115.98 3pdz s PHE 7 Ca 0.26 -1.17 0.04 0.00 -0.05 0.00 0.00 56.93 56.01 3pdz s PHE 7 Cb -0.12 -0.43 -0.02 0.00 -0.63 0.00 0.00 43.02 41.82 3pdz s PHE 7 CO 0.18 -0.53 -0.14 -1.83 -0.05 0.00 0.00 175.22 172.85 3pdz s GLU 8 N -4.03 0.96 -0.34 1.99 -1.05 -1.26 0.18 118.70 115.16 3pdz s GLU 8 Ca 0.22 -0.66 -0.12 0.00 -0.15 0.00 0.00 54.97 54.26 3pdz s GLU 8 Cb 0.07 -0.95 -0.01 0.00 -0.44 0.00 0.00 34.13 32.80 3pdz s GLU 8 CO 0.01 0.24 0.22 0.54 0.95 0.00 0.00 175.26 177.23 3pdz s VAL 9 N -0.67 5.08 -0.95 1.83 0.11 0.66 -4.92 120.40 121.54 3pdz s VAL 9 Ca 0.03 -0.35 -0.01 0.00 -2.93 0.00 0.00 61.98 58.72 3pdz s VAL 9 Cb -0.07 -3.64 0.29 0.00 -1.53 0.00 0.00 36.38 31.43 3pdz s VAL 9 CO 0.01 -0.04 1.27 1.21 -3.33 0.00 0.00 175.10 174.22 3pdz n GLU 10 N 5.08 3.92 -2.66 1.54 4.07 -1.21 -0.65 120.64 130.72 3pdz n GLU 10 Ca -0.13 -4.60 -0.26 0.00 -0.06 0.00 0.00 57.16 52.11 3pdz n GLU 10 Cb 0.49 -2.43 0.01 0.00 -0.06 0.00 0.00 31.44 29.45 3pdz n GLU 10 CO 0.00 0.00 0.00 -1.17 -0.06 0.00 0.00 177.13 175.90 3pdz s LEU 11 N -2.74 3.54 -0.61 4.31 2.96 0.43 -4.85 118.68 121.72 3pdz s LEU 11 Ca 0.34 0.76 -0.17 0.00 -0.22 0.00 0.00 54.13 54.83 3pdz s LEU 11 Cb 0.08 -3.66 0.12 0.00 0.50 0.00 0.00 46.19 43.23 3pdz s LEU 11 CO 0.07 -0.71 0.66 0.00 -1.32 0.00 0.00 176.35 175.05 3pdz s ALA 12 N -2.76 3.55 -0.35 5.97 0.00 -1.26 0.21 121.76 127.12 3pdz s ALA 12 Ca 0.49 -2.46 0.00 0.00 0.00 0.00 0.00 51.96 49.99 3pdz s ALA 12 Cb -0.10 -3.47 0.00 0.00 0.00 0.00 0.00 23.12 19.55 3pdz s ALA 12 CO 0.44 -2.27 0.22 1.17 0.00 0.00 0.00 175.76 175.32 3pdz n LYS 13 N 5.77 0.27 -4.33 0.00 3.00 -1.05 -4.71 118.16 117.11 3pdz n LYS 13 Ca -0.07 0.00 -0.30 0.00 -0.00 0.00 0.00 58.31 57.93 3pdz n LYS 13 Cb 0.42 -1.28 -0.10 0.00 0.00 0.00 0.00 35.03 34.07 3pdz n LYS 13 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.40 176.60 3pdz s ASN 14 N 0.39 4.38 0.00 3.14 0.01 -1.23 -4.65 114.94 116.97 3pdz s ASN 14 Ca 0.00 -0.34 0.00 0.00 -0.71 0.00 0.00 52.86 51.81 3pdz s ASN 14 Cb 0.00 -0.87 0.00 0.00 0.41 0.00 0.00 41.25 40.79 3pdz s ASN 14 CO 0.00 0.21 0.00 -0.67 -1.51 0.00 0.00 177.10 175.13 3pdz n ASP 15 N 0.98 0.00 -3.60 -1.22 -0.08 -1.26 -4.85 116.55 106.52 3pdz n ASP 15 Ca -0.14 0.00 -0.13 0.00 -1.51 0.00 0.00 54.79 53.01 3pdz n ASP 15 Cb 0.52 0.00 -0.05 0.00 2.34 0.00 0.00 41.12 43.93 3pdz n ASP 15 CO 0.00 0.00 0.00 0.20 0.12 0.00 0.00 177.20 177.52 3pdz s ASN 16 N 0.00 -0.35 0.00 1.67 -0.87 -1.26 -5.16 114.94 108.97 3pdz s ASN 16 Ca 0.00 -0.01 0.00 0.00 -1.57 0.00 0.00 52.86 51.28 3pdz s ASN 16 Cb 0.00 0.48 0.00 0.00 -0.02 0.00 0.00 41.25 41.71 3pdz s ASN 16 CO 0.00 -0.76 0.00 -1.20 -2.57 0.00 0.00 177.10 172.57 3pdz n SER 17 N 0.22 0.00 -2.03 -1.22 7.64 -1.26 -4.66 113.62 112.31 3pdz n SER 17 Ca -0.18 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.70 3pdz n SER 17 Cb 0.61 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.81 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 -2.62 -3.43 7.99 -1.26 -2.08 117.00 115.59 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 0.12 0.00 -0.11 0.00 0.00 43.42 43.43 3pdz n LEU 18 CO 0.00 -0.47 0.62 0.61 -1.51 0.00 0.00 177.39 176.65 3pdz n GLY 19 N 5.00 1.93 3.51 -0.72 0.00 -1.26 -3.59 105.19 110.06 3pdz n GLY 19 Ca 0.00 -0.16 -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 3.31 -0.50 -0.61 2.07 -1.26 -0.77 121.20 123.56 3pdz s ILE 20 Ca 0.09 -0.62 -0.18 0.00 -1.41 0.00 0.00 60.65 58.52 3pdz s ILE 20 Cb 0.43 -2.33 0.07 0.00 0.13 0.00 0.00 42.46 40.76 3pdz s ILE 20 CO -0.12 0.59 0.56 -0.55 -1.91 0.00 0.00 174.94 173.50 3pdz s SER 21 N -0.66 6.20 0.30 4.50 0.15 -1.11 -4.89 113.70 118.20 3pdz s SER 21 Ca 0.10 -1.08 -0.02 0.00 0.70 0.00 0.00 55.95 55.65 3pdz s SER 21 Cb -0.11 -2.26 -0.04 0.00 -1.71 0.00 0.00 66.02 61.90 3pdz s SER 21 CO 0.01 -0.83 0.53 0.68 1.20 0.00 0.00 173.24 174.83 3pdz s VAL 22 N 2.33 5.08 0.19 4.45 -7.23 -1.26 -1.21 120.40 122.75 3pdz s VAL 22 Ca 0.11 -0.20 -0.01 0.00 -1.81 0.00 0.00 61.98 60.07 3pdz s VAL 22 Cb -0.21 -3.79 0.01 0.00 0.56 0.00 0.00 36.38 32.95 3pdz s VAL 22 CO 0.10 -0.41 0.27 0.41 -0.31 0.00 0.00 175.10 175.16 3pdz n THR 23 N -1.26 0.00 0.00 5.32 -1.04 -1.13 -4.71 114.28 111.46 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 3.37 5.00 3.41 0.00 -1.26 -3.18 105.19 112.23 3pdz n GLY 24 Ca 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 45.92 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 0.49 2.12 -0.02 0.00 -1.22 -2.70 105.19 103.86 3pdz n GLY 25 Ca 0.00 -0.01 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 0.95 -1.01 1.61 0.24 -1.26 -3.94 118.33 114.91 3pdz n VAL 26 Ca 0.00 -0.32 -0.30 0.00 -2.04 0.00 0.00 64.34 61.69 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 -0.46 -2.14 0.00 0.00 176.83 174.23 3pdz n ASN 27 N 1.34 6.76 0.08 -1.34 6.94 -1.26 -3.67 115.26 124.11 3pdz n ASN 27 Ca 0.10 -2.44 0.00 0.00 -0.02 0.00 0.00 54.58 52.22 3pdz n ASN 27 Cb 0.19 -1.32 0.00 0.00 -2.36 0.00 0.00 39.78 36.29 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 3.84 0.00 0.06 5.53 -1.04 -1.26 -4.94 114.28 116.46 3pdz n THR 28 Ca 0.61 0.00 -0.13 0.00 -2.04 0.00 0.00 64.05 62.49 3pdz n THR 28 Cb 0.20 -0.08 -0.08 0.00 -1.82 0.00 0.00 70.33 68.55 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 -0.11 -3.99 8.00 0.87 -1.92 -3.45 113.55 112.96 3pdz h SER 29 Ca 0.00 -0.23 -0.25 0.00 -1.23 0.00 0.00 61.79 60.08 3pdz h SER 29 Cb 0.00 0.03 0.06 0.00 -0.44 0.00 0.00 62.40 62.05 3pdz h SER 29 CO 0.00 0.18 0.12 1.33 -0.53 0.00 0.00 176.83 177.93 3pdz n VAL 30 N -5.02 0.00 -3.31 2.23 0.24 -1.24 -5.07 118.33 106.16 3pdz n VAL 30 Ca -0.08 -0.75 -0.38 0.00 -2.04 0.00 0.00 64.34 61.08 3pdz n VAL 30 Cb 0.18 -1.33 -0.06 0.00 -1.47 0.00 0.00 33.84 31.16 3pdz n VAL 30 CO 0.00 0.00 0.00 -0.60 -2.14 0.00 0.00 176.83 174.09 3pdz s ARG 31 N -4.13 4.18 0.99 7.34 3.52 -1.26 -4.78 118.95 124.81 3pdz s ARG 31 Ca 0.38 0.63 0.00 0.00 -0.13 0.00 0.00 55.73 56.61 3pdz s ARG 31 Cb -0.02 -3.28 0.00 0.00 -1.56 0.00 0.00 34.95 30.09 3pdz s ARG 31 CO 0.26 0.53 0.00 0.72 -0.81 0.00 0.00 175.30 176.00 3pdz n HIS 32 N 2.21 0.00 -1.64 5.12 8.25 -1.26 -2.40 115.22 125.51 3pdz n HIS 32 Ca -0.10 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.34 3pdz n HIS 32 Cb 0.51 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.60 3pdz n HIS 32 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3pdz n GLY 33 N 0.00 0.01 3.84 -1.41 0.00 -1.26 -4.04 105.19 102.33 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 -0.31 2.24 0.34 -0.02 0.00 -1.01 -2.76 107.32 105.80 3pdz s GLY 34 Ca 0.00 0.21 -0.08 0.00 0.00 0.00 0.00 44.72 44.84 3pdz s GLY 34 CO 0.00 0.46 0.66 -1.50 0.00 0.00 0.00 173.10 172.73 3pdz s ILE 35 N -2.29 4.89 -0.21 0.90 -1.16 -1.24 -3.43 121.20 118.65 3pdz s ILE 35 Ca 0.59 0.40 -0.04 0.00 -0.51 0.00 0.00 60.65 61.08 3pdz s ILE 35 Cb -0.10 -3.72 0.08 0.00 0.61 0.00 0.00 42.46 39.34 3pdz s ILE 35 CO 0.21 -0.39 0.14 -0.31 -2.81 0.00 0.00 174.94 171.78 3pdz s TYR 36 N -2.19 0.06 0.72 3.50 1.51 -1.19 -2.72 117.35 117.04 3pdz s TYR 36 Ca 0.48 -0.28 -0.16 0.00 -1.01 0.00 0.00 57.07 56.11 3pdz s TYR 36 Cb -0.11 -0.63 0.00 0.00 -0.11 0.00 0.00 41.96 41.11 3pdz s TYR 36 CO 0.29 -0.62 0.92 1.33 -1.11 0.00 0.00 175.55 176.36 3pdz n VAL 37 N 5.29 2.70 -0.06 0.71 0.24 -1.20 -2.85 118.33 123.15 3pdz n VAL 37 Ca -0.06 -0.38 -0.19 0.00 -2.04 0.00 0.00 64.34 61.67 3pdz n VAL 37 Cb 0.48 -1.06 -0.13 0.00 -1.47 0.00 0.00 33.84 31.66 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 -0.26 0.07 -2.00 7.34 2.10 -1.44 1.60 116.57 123.98 3pdz h LYS 38 Ca -0.47 -0.11 0.26 0.00 -2.00 0.00 0.00 60.65 58.33 3pdz h LYS 38 Cb 1.34 0.04 -0.08 0.00 -0.90 0.00 0.00 32.23 32.62 3pdz h LYS 38 CO 0.46 1.05 0.72 0.00 -2.00 0.00 0.00 179.45 179.69 3pdz s ALA 39 N -2.35 -2.03 -0.39 0.07 0.00 -1.15 -4.32 121.76 111.60 3pdz s ALA 39 Ca -0.23 0.23 -0.16 0.00 0.00 0.00 0.00 51.96 51.79 3pdz s ALA 39 Cb 0.03 0.61 0.01 0.00 0.00 0.00 0.00 23.12 23.76 3pdz s ALA 39 CO 0.67 -1.07 0.40 0.14 0.00 0.00 0.00 175.76 175.90 3pdz s VAL 40 N -2.47 5.12 -0.24 0.00 -7.23 -1.26 -2.73 120.40 111.60 3pdz s VAL 40 Ca 0.18 -0.20 -0.29 0.00 -1.81 0.00 0.00 61.98 59.87 3pdz s VAL 40 Cb 0.01 -3.95 0.00 0.00 0.56 0.00 0.00 36.38 33.00 3pdz s VAL 40 CO -0.00 -0.29 1.13 -0.63 -0.31 0.00 0.00 175.10 175.00 3pdz s ILE 41 N 2.08 4.49 -0.35 -0.62 1.09 0.05 -4.89 121.20 123.04 3pdz s ILE 41 Ca 0.12 1.77 -0.06 0.00 -1.10 0.00 0.00 60.65 61.37 3pdz s ILE 41 Cb -0.17 -4.24 -0.06 0.00 -1.06 0.00 0.00 42.46 36.93 3pdz s ILE 41 CO 0.13 -0.26 1.48 -0.81 -0.10 0.00 0.00 174.94 175.37 3pdz n PRO 42 N 6.62 0.78 0.00 2.79 -0.04 -1.26 -3.11 135.00 140.77 3pdz n PRO 42 Ca 0.13 -0.95 0.00 0.00 -0.04 0.00 0.00 63.50 62.64 3pdz n PRO 42 Cb 0.46 -2.26 0.00 0.00 -0.04 0.00 0.00 33.50 31.66 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 5.17 0.00 -2.45 0.54 1.13 -1.26 -5.06 117.38 115.45 3pdz n GLN 43 Ca 0.22 0.00 -0.25 0.00 -1.94 0.00 0.00 57.00 55.03 3pdz n GLN 43 Cb 0.11 -0.08 0.04 0.00 0.11 0.00 0.00 30.24 30.42 3pdz n GLN 43 CO 0.00 0.00 0.00 0.20 -1.44 0.00 0.00 177.06 175.82 3pdz s GLY 44 N -2.88 1.65 0.32 1.08 0.00 -1.18 -4.94 107.32 101.36 3pdz s GLY 44 Ca 0.00 -0.88 0.17 0.00 0.00 0.00 0.00 44.72 44.02 3pdz s GLY 44 CO 0.00 -0.58 1.48 0.00 0.00 0.00 0.00 173.10 174.00 3pdz n ALA 45 N -2.57 0.83 0.13 3.20 0.00 -0.88 -2.37 120.51 118.84 3pdz n ALA 45 Ca 0.05 0.16 -0.09 0.00 0.00 0.00 0.00 53.44 53.56 3pdz n ALA 45 Cb 0.59 -1.05 -0.06 0.00 0.00 0.00 0.00 19.45 18.93 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 1.60 -0.40 -0.84 0.00 0.00 -1.78 -2.79 119.26 115.04 3pdz h ALA 46 Ca 0.00 -0.16 0.06 0.00 0.00 0.00 0.00 54.91 54.81 3pdz h ALA 46 Cb 0.30 0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.18 3pdz h ALA 46 CO 0.00 -0.42 0.52 1.05 0.00 0.00 0.00 179.25 180.40 3pdz h GLU 47 N -1.01 0.92 0.00 0.00 -0.00 -1.64 1.10 114.58 113.95 3pdz h GLU 47 Ca -0.04 -0.06 0.00 0.00 -0.00 0.00 0.00 59.36 59.26 3pdz h GLU 47 Cb 0.46 -0.21 0.00 0.00 -0.00 0.00 0.00 28.75 29.00 3pdz h GLU 47 CO 0.07 0.61 0.00 0.45 -0.00 0.00 0.00 179.01 180.14 3pdz n SER 48 N -4.63 0.00 -0.33 3.06 2.88 -1.15 -2.67 113.62 110.78 3pdz n SER 48 Ca 0.12 0.98 -0.03 0.00 -1.33 0.00 0.00 58.87 58.61 3pdz n SER 48 Cb 0.18 -0.48 0.12 0.00 -0.75 0.00 0.00 64.21 63.27 3pdz n SER 48 CO 0.00 0.00 0.00 0.44 -1.23 0.00 0.00 175.04 174.25 3pdz h ASP 49 N 0.00 1.09 -1.35 -3.46 3.32 -1.45 -3.47 116.42 111.11 3pdz h ASP 49 Ca 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 57.03 56.97 3pdz h ASP 49 Cb 0.00 -0.28 0.00 0.00 0.22 0.00 0.00 39.33 39.27 3pdz h ASP 49 CO 0.00 0.85 0.00 0.61 -1.72 0.00 0.00 179.24 178.98 3pdz n GLY 50 N -1.22 0.74 0.07 2.75 0.00 0.38 -5.01 105.19 102.90 3pdz n GLY 50 Ca 0.10 -0.57 -0.09 0.00 0.00 0.00 0.00 46.02 45.46 3pdz n GLY 50 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 3pdz h ARG 51 N 0.00 -0.01 -7.38 1.61 9.65 -1.85 -3.47 114.38 112.93 3pdz h ARG 51 Ca 0.00 0.00 -0.49 0.00 -1.10 0.00 0.00 59.98 58.39 3pdz h ARG 51 Cb 0.95 0.00 0.07 0.00 -1.39 0.00 0.00 29.97 29.60 3pdz h ARG 51 CO 0.00 0.64 0.37 -1.50 2.80 0.00 0.00 179.97 182.28 3pdz s ILE 52 N -2.09 3.91 0.08 1.20 1.10 -1.26 -4.84 121.20 119.29 3pdz s ILE 52 Ca -0.13 0.52 -0.08 0.00 -0.51 0.00 0.00 60.65 60.45 3pdz s ILE 52 Cb -0.02 -3.60 -0.00 0.00 0.15 0.00 0.00 42.46 38.99 3pdz s ILE 52 CO 0.46 -0.76 0.18 -1.00 -2.11 0.00 0.00 174.94 171.71 3pdz s HIS 53 N -3.24 0.15 0.10 3.50 3.76 -1.26 -4.93 115.29 113.37 3pdz s HIS 53 Ca 0.56 -0.54 -0.35 0.00 -0.15 0.00 0.00 55.06 54.58 3pdz s HIS 53 Cb -0.11 -0.07 -0.18 0.00 1.11 0.00 0.00 32.58 33.33 3pdz s HIS 53 CO 0.51 -0.51 1.01 1.63 -0.85 0.00 0.00 174.74 176.53 3pdz n LYS 54 N 0.12 0.44 -2.80 1.40 5.02 -1.26 -0.83 118.16 120.25 3pdz n LYS 54 Ca -0.16 0.16 -0.15 0.00 -2.02 0.00 0.00 58.31 56.13 3pdz n LYS 54 Cb 0.62 -1.57 -0.00 0.00 -0.02 0.00 0.00 35.03 34.06 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 1.85 -0.49 3.69 0.72 0.00 0.55 -4.61 105.19 106.89 3pdz n GLY 55 Ca 0.18 0.03 -0.42 0.00 0.00 0.00 0.00 46.02 45.81 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 -2.29 6.63 -0.92 1.61 1.01 -0.01 -4.19 116.67 118.51 3pdz s ASP 56 Ca 0.15 2.43 -0.23 0.00 0.71 0.00 0.00 52.55 55.61 3pdz s ASP 56 Cb -0.08 -2.56 0.06 0.00 1.01 0.00 0.00 42.92 41.35 3pdz s ASP 56 CO 0.19 -0.87 1.34 -0.60 0.21 0.00 0.00 175.17 175.43 3pdz s ARG 57 N 2.71 3.47 -0.23 8.23 3.00 -1.01 -3.25 118.95 131.87 3pdz s ARG 57 Ca 0.73 -0.99 -0.25 0.00 -1.00 0.00 0.00 55.73 54.22 3pdz s ARG 57 Cb -0.39 -4.97 -0.01 0.00 0.00 0.00 0.00 34.95 29.59 3pdz s ARG 57 CO 0.32 -2.11 0.83 0.14 0.00 0.00 0.00 175.30 174.48 3pdz s VAL 58 N 4.78 4.84 -0.03 7.11 -7.23 -1.10 0.11 120.40 128.88 3pdz s VAL 58 Ca 0.40 1.59 0.14 0.00 -1.81 0.00 0.00 61.98 62.30 3pdz s VAL 58 Cb -0.04 -4.12 -0.21 0.00 0.56 0.00 0.00 36.38 32.57 3pdz s VAL 58 CO -0.03 -0.05 0.28 0.18 -0.31 0.00 0.00 175.10 175.17 3pdz n LEU 59 N 5.83 0.00 -3.81 1.32 7.99 -1.03 -3.73 117.00 123.57 3pdz n LEU 59 Ca 0.05 0.00 -0.11 0.00 -0.01 0.00 0.00 56.01 55.94 3pdz n LEU 59 Cb 0.48 0.03 -0.08 0.00 -0.11 0.00 0.00 43.42 43.73 3pdz n LEU 59 CO 0.48 0.03 -0.06 0.00 -1.51 0.00 0.00 177.39 176.33 3pdz s ALA 60 N -2.91 -0.50 -0.30 -1.18 0.00 -1.04 0.15 121.76 115.99 3pdz s ALA 60 Ca -0.05 -0.11 -0.03 0.00 0.00 0.00 0.00 51.96 51.76 3pdz s ALA 60 Cb 0.08 0.25 0.10 0.00 0.00 0.00 0.00 23.12 23.55 3pdz s ALA 60 CO 0.58 -0.35 0.13 0.08 0.00 0.00 0.00 175.76 176.20 3pdz s VAL 61 N -2.29 0.06 -1.04 0.00 1.01 -0.96 -2.70 120.40 114.49 3pdz s VAL 61 Ca -0.07 -0.88 0.00 0.00 0.00 0.00 0.00 61.98 61.03 3pdz s VAL 61 Cb -0.02 -1.07 0.00 0.00 0.00 0.00 0.00 36.38 35.29 3pdz s VAL 61 CO -0.02 -0.73 0.00 0.59 0.00 0.00 0.00 175.10 174.93 3pdz n ASN 62 N 5.15 -4.98 0.00 3.32 5.03 -0.39 -1.82 115.26 121.57 3pdz n ASN 62 Ca -0.05 0.24 0.00 0.00 0.87 0.00 0.00 54.58 55.64 3pdz n ASN 62 Cb 0.42 -3.34 0.00 0.00 -1.02 0.00 0.00 39.78 35.84 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 -0.72 0.96 3.45 7.41 0.00 -1.26 -5.07 105.19 109.95 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 4.85 0.18 1.61 0.11 -0.76 -5.02 120.40 119.37 3pdz s VAL 64 Ca 0.00 -0.47 -0.33 0.00 -2.93 0.00 0.00 61.98 58.24 3pdz s VAL 64 Cb 0.00 -4.32 -0.14 0.00 -1.53 0.00 0.00 36.38 30.40 3pdz s VAL 64 CO 0.00 -0.83 1.56 -1.20 -3.33 0.00 0.00 175.10 171.30 3pdz n SER 65 N 6.23 3.11 -0.02 3.54 7.64 -1.26 -2.25 113.62 130.60 3pdz n SER 65 Ca -0.06 1.09 0.02 0.00 1.01 0.00 0.00 58.87 60.93 3pdz n SER 65 Cb 0.45 -1.44 -0.14 0.00 -1.01 0.00 0.00 64.21 62.07 3pdz n SER 65 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 3pdz n LEU 66 N 3.25 0.19 -4.41 -3.43 -0.00 0.40 -4.92 117.00 108.08 3pdz n LEU 66 Ca 0.16 0.08 -0.49 0.00 -0.00 0.00 0.00 56.01 55.76 3pdz n LEU 66 Cb 0.30 0.17 -0.10 0.00 -0.00 0.00 0.00 43.42 43.78 3pdz n LEU 66 CO 0.63 0.17 1.92 1.21 -0.00 0.00 0.00 177.39 181.33 3pdz n GLU 67 N -2.55 0.44 0.00 1.96 0.00 -1.25 -3.13 120.64 116.11 3pdz n GLU 67 Ca -0.14 0.09 0.00 0.00 0.00 0.00 0.00 57.16 57.11 3pdz n GLU 67 Cb 0.80 -1.99 0.00 0.00 0.00 0.00 0.00 31.44 30.25 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 3pdz n GLY 68 N 6.78 0.67 3.71 8.31 0.00 -1.25 -4.98 105.19 118.43 3pdz n GLY 68 Ca 0.52 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 -1.06 -2.07 0.44 4.61 0.00 -1.11 -4.99 121.76 117.58 3pdz s ALA 69 Ca 0.00 0.40 0.00 0.00 0.00 0.00 0.00 51.96 52.37 3pdz s ALA 69 Cb 0.00 0.52 0.04 0.00 0.00 0.00 0.00 23.12 23.67 3pdz s ALA 69 CO 0.00 -1.06 0.27 0.25 0.00 0.00 0.00 175.76 175.21 3pdz n THR 70 N -0.55 0.00 0.40 0.00 -2.24 -1.26 -4.15 114.28 106.48 3pdz n THR 70 Ca -0.06 -0.44 -0.16 0.00 -2.27 0.00 0.00 64.05 61.11 3pdz n THR 70 Cb 0.62 -1.20 -0.08 0.00 -2.10 0.00 0.00 70.33 67.57 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 -0.38 -0.96 -0.83 4.78 2.76 -1.68 -2.75 115.15 116.09 3pdz h HIS 71 Ca -0.09 -0.02 0.20 0.00 -2.20 0.00 0.00 60.37 58.26 3pdz h HIS 71 Cb 0.33 0.32 -0.05 0.00 1.55 0.00 0.00 27.41 29.56 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 -1.25 0.23 0.15 5.26 3.64 -1.94 0.33 116.57 122.99 3pdz h LYS 72 Ca -0.11 -0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.26 3pdz h LYS 72 Cb 0.80 -0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 32.57 3pdz h LYS 72 CO 0.17 0.15 -0.09 1.96 -2.27 0.00 0.00 179.45 179.37 3pdz h GLN 73 N 0.24 -0.23 -0.30 1.90 4.20 -1.90 -1.76 115.11 117.26 3pdz h GLN 73 Ca 0.41 0.02 -0.06 0.00 0.06 0.00 0.00 58.65 59.07 3pdz h GLN 73 Cb 1.25 0.05 -0.01 0.00 0.30 0.00 0.00 27.48 29.07 3pdz h GLN 73 CO -0.10 -0.15 -0.06 0.00 -0.67 0.00 0.00 178.83 177.85 3pdz h ALA 74 N 0.61 0.42 -0.98 3.87 0.00 -0.74 -2.74 119.26 119.70 3pdz h ALA 74 Ca -0.01 -0.28 0.35 0.00 0.00 0.00 0.00 54.91 54.97 3pdz h ALA 74 Cb 0.20 -0.11 -0.17 0.00 0.00 0.00 0.00 17.79 17.71 3pdz h ALA 74 CO 0.01 0.23 0.42 -0.24 0.00 0.00 0.00 179.25 179.67 3pdz h VAL 75 N 0.35 0.12 -0.28 0.00 3.04 -0.17 1.58 116.25 120.89 3pdz h VAL 75 Ca 0.08 -0.04 -0.06 0.00 -1.01 0.00 0.00 66.70 65.67 3pdz h VAL 75 Cb 0.54 -0.00 -0.01 0.00 -2.01 0.00 0.00 31.29 29.81 3pdz h VAL 75 CO 0.03 0.02 -0.06 -0.33 -1.01 0.00 0.00 177.57 176.22 3pdz h GLU 76 N 0.11 0.54 0.41 4.17 5.08 -1.03 -1.59 114.58 122.27 3pdz h GLU 76 Ca 0.74 -0.20 -0.02 0.00 -1.00 0.00 0.00 59.36 58.88 3pdz h GLU 76 Cb 1.78 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 31.00 3pdz h GLU 76 CO -0.74 0.74 -0.20 1.79 -1.00 0.00 0.00 179.01 179.59 3pdz h THR 77 N 0.30 0.57 -0.60 1.13 1.35 0.22 1.17 112.91 117.05 3pdz h THR 77 Ca 0.07 -0.34 0.10 0.00 -0.55 0.00 0.00 66.41 65.69 3pdz h THR 77 Cb 0.53 0.73 -0.08 0.00 -1.73 0.00 0.00 68.15 67.61 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 -0.76 0.17 0.53 3.87 3.38 -0.21 -2.82 115.31 119.46 3pdz h LEU 78 Ca -0.06 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.97 3pdz h LEU 78 Cb 0.53 0.08 0.01 0.00 0.09 0.00 0.00 40.66 41.36 3pdz h LEU 78 CO 0.09 0.10 -0.25 -0.09 0.09 0.00 0.00 178.44 178.38 3pdz h ARG 79 N 0.37 -0.68 -3.97 1.13 2.43 -1.21 -3.34 114.38 109.11 3pdz h ARG 79 Ca 0.31 0.05 -0.32 0.00 -0.81 0.00 0.00 59.98 59.21 3pdz h ARG 79 Cb 0.41 0.16 0.03 0.00 -0.42 0.00 0.00 29.97 30.14 3pdz h ARG 79 CO -0.33 -0.41 1.88 0.09 -1.51 0.00 0.00 179.97 179.69 3pdz n ASN 80 N -5.26 2.46 0.00 -3.80 3.02 0.40 -4.46 115.26 107.62 3pdz n ASN 80 Ca -0.10 -2.29 0.00 0.00 -0.03 0.00 0.00 54.58 52.16 3pdz n ASN 80 Cb 0.30 -0.83 0.00 0.00 -0.61 0.00 0.00 39.78 38.64 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 5.07 0.00 0.00 3.41 -2.24 -1.24 -4.82 114.28 114.46 3pdz n THR 81 Ca 0.31 0.19 0.00 0.00 -2.27 0.00 0.00 64.05 62.27 3pdz n THR 81 Cb 0.16 -0.96 0.00 0.00 -2.10 0.00 0.00 70.33 67.43 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 2.19 1.40 0.00 3.38 0.00 -1.26 -4.89 105.19 106.01 3pdz n GLY 82 Ca 0.00 -0.88 0.00 0.00 0.00 0.00 0.00 46.02 45.14 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 -4.22 1.61 -0.00 -1.26 -4.52 117.38 108.99 3pdz n GLN 83 Ca 0.00 0.00 -0.24 0.00 -0.00 0.00 0.00 57.00 56.76 3pdz n GLN 83 Cb 0.00 -0.68 -0.06 0.00 -0.00 0.00 0.00 30.24 29.50 3pdz n GLN 83 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 3pdz s VAL 84 N -0.45 3.84 -1.05 -0.39 1.01 -1.26 -2.53 120.40 119.57 3pdz s VAL 84 Ca 0.00 -1.63 -0.12 0.00 0.00 0.00 0.00 61.98 60.24 3pdz s VAL 84 Cb 0.00 -3.03 0.24 0.00 0.00 0.00 0.00 36.38 33.59 3pdz s VAL 84 CO 0.00 -0.30 1.08 -0.69 0.00 0.00 0.00 175.10 175.19 3pdz s VAL 85 N -2.12 5.68 -1.06 2.92 1.01 0.57 -4.61 120.40 122.80 3pdz s VAL 85 Ca 0.31 -2.96 -0.10 0.00 0.00 0.00 0.00 61.98 59.23 3pdz s VAL 85 Cb -0.08 -4.63 0.27 0.00 0.00 0.00 0.00 36.38 31.94 3pdz s VAL 85 CO 0.21 -1.24 1.04 -2.28 0.00 0.00 0.00 175.10 172.84 3pdz s HIS 86 N -0.23 4.18 -0.20 5.22 5.04 -1.25 -0.43 115.29 127.62 3pdz s HIS 86 Ca 0.30 -2.57 -0.08 0.00 -1.54 0.00 0.00 55.06 51.18 3pdz s HIS 86 Cb -0.09 -3.83 -0.04 0.00 0.04 0.00 0.00 32.58 28.66 3pdz s HIS 86 CO -0.07 -0.96 0.07 -0.51 -2.34 0.00 0.00 174.74 170.94 3pdz s LEU 87 N -1.00 3.75 -0.51 8.88 1.43 0.18 -1.26 118.68 130.14 3pdz s LEU 87 Ca 0.28 0.01 -0.14 0.00 -1.03 0.00 0.00 54.13 53.26 3pdz s LEU 87 Cb -0.10 -1.97 0.12 0.00 0.03 0.00 0.00 46.19 44.28 3pdz s LEU 87 CO -0.08 0.11 0.44 -0.76 0.23 0.00 0.00 176.35 176.29 3pdz s LEU 88 N 0.74 5.98 0.00 1.79 2.01 -1.10 0.24 118.68 128.34 3pdz s LEU 88 Ca 0.04 -1.78 0.00 0.00 0.01 0.00 0.00 54.13 52.39 3pdz s LEU 88 Cb -0.13 -2.14 0.00 0.00 0.01 0.00 0.00 46.19 43.92 3pdz s LEU 88 CO 0.02 -0.79 0.00 0.18 1.01 0.00 0.00 176.35 176.77 3pdz n LEU 89 N 5.14 0.00 -3.81 1.79 4.77 0.49 -2.47 117.00 122.91 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 -0.14 0.00 -2.33 0.00 0.00 43.42 41.35 3pdz n LEU 89 CO 0.50 -0.06 -0.30 -0.70 -1.33 0.00 0.00 177.39 175.50 3pdz s GLU 90 N 1.84 0.04 -0.59 3.23 2.12 0.31 -1.40 118.70 124.26 3pdz s GLU 90 Ca 0.00 0.16 -0.34 0.00 0.36 0.00 0.00 54.97 55.15 3pdz s GLU 90 Cb 0.00 -0.08 -0.15 0.00 0.26 0.00 0.00 34.13 34.16 3pdz s GLU 90 CO 0.00 -0.08 2.36 1.17 -0.54 0.00 0.00 175.26 178.17 3pdz n LYS 91 N 3.56 0.55 0.00 4.30 3.00 -0.94 -2.40 118.16 126.23 3pdz n LYS 91 Ca -0.19 0.10 0.00 0.00 -0.00 0.00 0.00 58.31 58.22 3pdz n LYS 91 Cb 0.56 -2.15 0.00 0.00 0.00 0.00 0.00 35.03 33.43 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 6.64 -1.83 3.69 3.14 0.00 -1.26 -4.50 105.19 111.07 3pdz n GLY 92 Ca 0.50 -1.45 -0.42 0.00 0.00 0.00 0.00 46.02 44.65 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 -0.09 4.37 0.63 1.61 -0.21 -1.26 -4.90 119.66 119.82 3pdz s GLN 93 Ca 0.00 1.61 -0.11 0.00 0.02 0.00 0.00 55.36 56.88 3pdz s GLN 93 Cb 0.00 -3.55 -0.03 0.00 1.00 0.00 0.00 33.01 30.43 3pdz s GLN 93 CO 0.00 -0.41 1.04 -1.54 -2.12 0.00 0.00 175.29 172.26 3pdz s SER 94 N 1.38 6.07 0.54 5.90 1.04 -1.26 -4.86 113.70 122.52 3pdz s SER 94 Ca 0.54 1.43 -0.19 0.00 0.48 0.00 0.00 55.95 58.21 3pdz s SER 94 Cb -0.23 -2.44 -0.08 0.00 0.10 0.00 0.00 66.02 63.37 3pdz s SER 94 CO 0.21 -0.97 0.73 -2.65 0.98 0.00 0.00 173.24 171.54 3pdz n PRO 95 N -2.81 0.75 0.00 4.02 -0.02 -1.26 -5.20 135.00 130.47 3pdz n PRO 95 Ca 0.06 0.29 0.14 0.00 -2.02 0.00 0.00 63.50 61.96 3pdz n PRO 95 Cb 0.54 -1.87 0.43 0.00 -0.02 0.00 0.00 33.50 32.58 3pdz n PRO 95 CO 0.00 0.00 0.00 -2.37 1.98 0.00 0.00 175.50 175.11