#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3pdz n LYS 2 N 0.00 0.00 0.00 0.54 5.02 -1.26 -5.05 118.16 117.41 3pdz n LYS 2 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3pdz n LYS 2 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 3pdz n LYS 2 CO 0.00 0.00 0.00 -0.35 -0.52 0.00 0.00 177.40 176.53 3pdz n PRO 3 N -2.86 0.00 0.00 1.97 -0.04 -1.26 -4.88 135.00 127.93 3pdz n PRO 3 Ca 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 63.50 63.55 3pdz n PRO 3 Cb 0.00 -0.96 0.00 0.00 -0.04 0.00 0.00 33.50 32.50 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 -0.55 3.07 3.76 0.55 0.00 -1.26 -5.01 105.19 105.74 3pdz n GLY 4 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 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 -0.58 5.51 -0.08 1.61 1.11 -1.26 -4.75 116.67 118.23 3pdz s ASP 5 Ca 0.00 2.72 -0.03 0.00 0.18 0.00 0.00 52.55 55.42 3pdz s ASP 5 Cb 0.00 -2.63 -0.04 0.00 1.07 0.00 0.00 42.92 41.32 3pdz s ASP 5 CO 0.00 -1.40 0.06 -0.63 1.18 0.00 0.00 175.17 174.38 3pdz s ILE 6 N -1.32 4.75 0.15 0.77 1.09 -1.26 -0.92 121.20 124.45 3pdz s ILE 6 Ca 0.68 -0.15 -0.02 0.00 -1.10 0.00 0.00 60.65 60.06 3pdz s ILE 6 Cb -0.39 -3.06 -0.04 0.00 -1.06 0.00 0.00 42.46 37.91 3pdz s ILE 6 CO 0.47 0.55 0.09 0.72 -0.10 0.00 0.00 174.94 176.68 3pdz s PHE 7 N -1.00 0.89 0.02 3.97 -0.12 -0.63 -4.90 117.98 116.21 3pdz s PHE 7 Ca 0.16 -1.23 0.05 0.00 -0.05 0.00 0.00 56.93 55.86 3pdz s PHE 7 Cb -0.12 -0.46 -0.02 0.00 -0.63 0.00 0.00 43.02 41.79 3pdz s PHE 7 CO 0.05 -0.56 -0.14 -1.83 -0.05 0.00 0.00 175.22 172.69 3pdz s GLU 8 N -4.07 1.03 -0.31 1.99 -1.05 -1.26 0.17 118.70 115.20 3pdz s GLU 8 Ca 0.27 -0.69 -0.11 0.00 -0.15 0.00 0.00 54.97 54.29 3pdz s GLU 8 Cb 0.07 -1.03 -0.03 0.00 -0.44 0.00 0.00 34.13 32.70 3pdz s GLU 8 CO 0.04 0.26 0.19 0.54 0.95 0.00 0.00 175.26 177.25 3pdz s VAL 9 N -0.68 5.08 -0.98 1.83 0.11 0.61 -4.92 120.40 121.45 3pdz s VAL 9 Ca 0.03 -0.13 -0.03 0.00 -2.93 0.00 0.00 61.98 58.92 3pdz s VAL 9 Cb -0.07 -3.53 0.27 0.00 -1.53 0.00 0.00 36.38 31.52 3pdz s VAL 9 CO 0.01 0.12 1.08 1.21 -3.33 0.00 0.00 175.10 174.18 3pdz n GLU 10 N 5.05 3.42 -2.66 1.54 2.13 -1.24 -0.40 120.64 128.49 3pdz n GLU 10 Ca -0.14 -4.53 -0.27 0.00 0.66 0.00 0.00 57.16 52.89 3pdz n GLU 10 Cb 0.50 -2.46 0.01 0.00 0.27 0.00 0.00 31.44 29.76 3pdz n GLU 10 CO 0.00 0.00 0.00 -1.17 -0.41 0.00 0.00 177.13 175.55 3pdz s LEU 11 N -1.94 3.58 -0.73 4.31 2.96 0.12 -4.87 118.68 122.10 3pdz s LEU 11 Ca 0.31 0.81 -0.16 0.00 -0.22 0.00 0.00 54.13 54.87 3pdz s LEU 11 Cb -0.01 -3.73 0.16 0.00 0.50 0.00 0.00 46.19 43.10 3pdz s LEU 11 CO -0.03 -0.66 0.76 0.00 -1.32 0.00 0.00 176.35 175.10 3pdz s ALA 12 N -2.75 3.70 -0.41 5.97 0.00 -1.26 0.16 121.76 127.17 3pdz s ALA 12 Ca 0.48 -2.79 -0.07 0.00 0.00 0.00 0.00 51.96 49.58 3pdz s ALA 12 Cb -0.10 -3.57 -0.07 0.00 0.00 0.00 0.00 23.12 19.38 3pdz s ALA 12 CO 0.44 -2.37 1.55 1.17 0.00 0.00 0.00 175.76 176.55 3pdz n LYS 13 N 5.28 0.90 0.00 0.00 0.00 -1.07 -4.16 118.16 119.11 3pdz n LYS 13 Ca 0.04 -1.02 0.00 0.00 0.00 0.00 0.00 58.31 57.33 3pdz n LYS 13 Cb 0.45 -2.29 0.00 0.00 0.00 0.00 0.00 35.03 33.18 3pdz n LYS 13 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.40 177.49 3pdz n ASN 14 N 5.30 0.00 0.19 3.14 4.13 -1.25 -4.28 115.26 122.49 3pdz n ASN 14 Ca 0.25 0.00 0.07 0.00 1.68 0.00 0.00 54.58 56.58 3pdz n ASN 14 Cb 0.12 0.00 0.30 0.00 -1.54 0.00 0.00 39.78 38.66 3pdz n ASN 14 CO 0.00 0.00 0.00 0.44 0.28 0.00 0.00 177.26 177.98 3pdz h ASP 15 N 0.00 0.00 -5.08 6.41 3.32 -1.96 -3.46 116.42 115.64 3pdz h ASP 15 Ca 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.02 3pdz h ASP 15 Cb 0.00 0.00 -0.11 0.00 0.22 0.00 0.00 39.33 39.44 3pdz h ASP 15 CO 0.00 0.33 0.00 0.21 -1.72 0.00 0.00 179.24 178.06 3pdz s ASN 16 N -6.33 -0.27 0.00 6.45 2.47 -1.26 -5.10 114.94 110.90 3pdz s ASN 16 Ca 0.02 -0.41 0.00 0.00 0.42 0.00 0.00 52.86 52.89 3pdz s ASN 16 Cb 0.09 0.54 0.00 0.00 -1.45 0.00 0.00 41.25 40.44 3pdz s ASN 16 CO 0.68 -0.98 0.00 -1.20 -3.72 0.00 0.00 177.10 171.88 3pdz n SER 17 N -0.31 0.00 -0.88 -4.21 7.64 -1.26 -4.27 113.62 110.33 3pdz n SER 17 Ca -0.12 0.02 0.00 0.00 1.01 0.00 0.00 58.87 59.77 3pdz n SER 17 Cb 0.63 -0.05 0.00 0.00 -1.01 0.00 0.00 64.21 63.78 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 -1.29 0.00 -1.22 -3.43 7.99 -1.26 -4.62 117.00 113.17 3pdz n LEU 18 Ca 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 56.01 55.95 3pdz n LEU 18 Cb 0.00 0.00 -0.03 0.00 -0.11 0.00 0.00 43.42 43.28 3pdz n LEU 18 CO 0.00 0.00 0.35 0.61 -1.51 0.00 0.00 177.39 176.84 3pdz n GLY 19 N 0.22 0.59 3.55 -0.72 0.00 -1.26 -3.21 105.19 104.36 3pdz n GLY 19 Ca 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 46.02 45.67 3pdz n GLY 19 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3pdz s ILE 20 N 0.02 3.38 -0.54 -0.61 1.01 -1.26 -1.42 121.20 121.77 3pdz s ILE 20 Ca 0.01 -0.84 -0.18 0.00 0.00 0.00 0.00 60.65 59.64 3pdz s ILE 20 Cb 0.07 -2.44 0.09 0.00 0.01 0.00 0.00 42.46 40.19 3pdz s ILE 20 CO -0.02 0.42 0.61 -0.55 0.00 0.00 0.00 174.94 175.39 3pdz s SER 21 N -1.30 6.19 0.28 3.58 0.15 -1.12 -4.89 113.70 116.59 3pdz s SER 21 Ca 0.16 -1.31 -0.03 0.00 0.70 0.00 0.00 55.95 55.46 3pdz s SER 21 Cb -0.11 -2.27 -0.05 0.00 -1.71 0.00 0.00 66.02 61.89 3pdz s SER 21 CO 0.06 -0.94 0.52 0.68 1.20 0.00 0.00 173.24 174.76 3pdz s VAL 22 N 2.37 5.07 0.20 4.45 -7.23 -1.26 -1.15 120.40 122.84 3pdz s VAL 22 Ca 0.10 -0.08 -0.01 0.00 -1.81 0.00 0.00 61.98 60.17 3pdz s VAL 22 Cb -0.23 -3.75 0.01 0.00 0.56 0.00 0.00 36.38 32.96 3pdz s VAL 22 CO 0.08 -0.32 0.29 0.41 -0.31 0.00 0.00 175.10 175.24 3pdz n THR 23 N -0.99 0.00 0.00 5.32 -1.04 -1.17 -4.72 114.28 111.68 3pdz n THR 23 Ca -0.03 -0.98 0.00 0.00 -2.04 0.00 0.00 64.05 61.00 3pdz n THR 23 Cb 0.54 0.62 0.00 0.00 -1.82 0.00 0.00 70.33 69.67 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 -0.33 3.43 5.00 3.41 0.00 -1.26 -3.22 105.19 112.22 3pdz n GLY 24 Ca 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.90 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 0.72 1.30 -0.02 0.00 -1.23 -2.39 105.19 103.57 3pdz n GLY 25 Ca 0.00 -0.01 -0.18 0.00 0.00 0.00 0.00 46.02 45.83 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 0.75 -1.09 1.61 0.24 -1.26 -3.93 118.33 114.65 3pdz n VAL 26 Ca 0.00 -0.19 -0.33 0.00 -2.04 0.00 0.00 64.34 61.78 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 0.59 -2.14 0.00 0.00 176.83 175.28 3pdz n ASN 27 N 0.77 7.25 0.01 -1.34 4.13 -1.25 -3.50 115.26 121.33 3pdz n ASN 27 Ca 0.07 -2.48 0.00 0.00 1.68 0.00 0.00 54.58 53.85 3pdz n ASN 27 Cb 0.10 -1.38 0.00 0.00 -1.54 0.00 0.00 39.78 36.96 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 3.84 0.00 0.08 3.41 -1.04 -1.26 -4.95 114.28 114.36 3pdz n THR 28 Ca 0.65 0.00 -0.20 0.00 -2.04 0.00 0.00 64.05 62.47 3pdz n THR 28 Cb 0.19 -0.21 -0.15 0.00 -1.82 0.00 0.00 70.33 68.35 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 0.51 -2.98 8.00 0.87 -1.90 -3.47 113.55 114.58 3pdz h SER 29 Ca 0.00 -0.71 -0.21 0.00 -1.23 0.00 0.00 61.79 59.64 3pdz h SER 29 Cb 0.00 -0.17 0.08 0.00 -0.44 0.00 0.00 62.40 61.88 3pdz h SER 29 CO 0.00 1.59 0.20 1.33 -0.53 0.00 0.00 176.83 179.42 3pdz n VAL 30 N -3.53 0.00 0.21 2.23 0.24 -1.23 -4.99 118.33 111.26 3pdz n VAL 30 Ca -0.19 -0.49 -0.15 0.00 -2.04 0.00 0.00 64.34 61.47 3pdz n VAL 30 Cb 1.06 -1.72 -0.08 0.00 -1.47 0.00 0.00 33.84 31.63 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 -0.52 0.00 7.34 3.08 -1.90 -3.45 114.38 118.94 3pdz h ARG 31 Ca -0.21 0.04 0.00 0.00 0.07 0.00 0.00 59.98 59.88 3pdz h ARG 31 Cb 0.58 0.12 0.00 0.00 0.08 0.00 0.00 29.97 30.74 3pdz h ARG 31 CO 0.15 -0.35 0.00 0.72 -1.07 0.00 0.00 179.97 179.42 3pdz n HIS 32 N -5.34 -0.92 -1.68 3.04 8.25 -1.26 -4.95 115.22 112.36 3pdz n HIS 32 Ca -0.10 0.04 -0.02 0.00 -0.26 0.00 0.00 57.72 57.38 3pdz n HIS 32 Cb 0.25 0.56 -0.02 0.00 1.12 0.00 0.00 29.99 31.90 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 0.54 0.22 3.87 -1.41 0.00 -1.26 -3.91 105.19 103.25 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 -0.33 2.31 0.38 -0.02 0.00 -1.25 -2.56 107.32 105.84 3pdz s GLY 34 Ca 0.00 -0.24 -0.09 0.00 0.00 0.00 0.00 44.72 44.39 3pdz s GLY 34 CO 0.00 -0.07 0.72 -1.50 0.00 0.00 0.00 173.10 172.24 3pdz s ILE 35 N -1.77 4.84 -0.21 0.90 2.07 -1.24 -3.52 121.20 122.28 3pdz s ILE 35 Ca 0.46 0.48 -0.04 0.00 -1.41 0.00 0.00 60.65 60.14 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 -0.47 0.12 -0.31 -1.91 0.00 0.00 174.94 172.58 3pdz s TYR 36 N -2.30 0.16 0.57 3.50 1.51 -1.20 -2.66 117.35 116.93 3pdz s TYR 36 Ca 0.49 -0.41 -0.20 0.00 -1.01 0.00 0.00 57.07 55.94 3pdz s TYR 36 Cb -0.10 -0.71 -0.06 0.00 -0.11 0.00 0.00 41.96 40.98 3pdz s TYR 36 CO 0.31 -0.62 1.04 1.33 -1.11 0.00 0.00 175.55 176.49 3pdz n VAL 37 N 5.28 3.56 -0.02 0.71 0.24 -1.19 -3.05 118.33 123.86 3pdz n VAL 37 Ca -0.06 -0.50 -0.17 0.00 -2.04 0.00 0.00 64.34 61.57 3pdz n VAL 37 Cb 0.47 -1.24 -0.14 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 0.78 0.12 -1.96 7.34 2.10 -1.42 2.10 116.57 125.63 3pdz h LYS 38 Ca -0.48 -0.21 0.26 0.00 -2.00 0.00 0.00 60.65 58.22 3pdz h LYS 38 Cb 1.35 0.08 -0.09 0.00 -0.90 0.00 0.00 32.23 32.67 3pdz h LYS 38 CO 0.53 1.10 0.70 0.00 -2.00 0.00 0.00 179.45 179.78 3pdz s ALA 39 N -2.31 -2.00 -0.45 0.07 0.00 -1.15 -4.35 121.76 111.56 3pdz s ALA 39 Ca -0.17 0.27 -0.17 0.00 0.00 0.00 0.00 51.96 51.89 3pdz s ALA 39 Cb -0.01 0.58 0.04 0.00 0.00 0.00 0.00 23.12 23.73 3pdz s ALA 39 CO 0.75 -1.07 0.45 0.14 0.00 0.00 0.00 175.76 176.03 3pdz s VAL 40 N -2.56 5.10 -0.52 0.00 -7.23 -1.26 -2.79 120.40 111.14 3pdz s VAL 40 Ca 0.17 -0.60 -0.29 0.00 -1.81 0.00 0.00 61.98 59.46 3pdz s VAL 40 Cb 0.01 -4.10 0.03 0.00 0.56 0.00 0.00 36.38 32.87 3pdz s VAL 40 CO -0.00 -0.53 1.23 -0.63 -0.31 0.00 0.00 175.10 174.86 3pdz s ILE 41 N 2.06 4.04 -0.21 -0.62 1.09 -0.51 -4.80 121.20 122.25 3pdz s ILE 41 Ca 0.10 1.00 -0.28 0.00 -1.10 0.00 0.00 60.65 60.37 3pdz s ILE 41 Cb -0.20 -4.58 -0.31 0.00 -1.06 0.00 0.00 42.46 36.32 3pdz s ILE 41 CO 0.11 -1.12 1.67 -0.81 -0.10 0.00 0.00 174.94 174.69 3pdz n PRO 42 N 8.20 0.42 0.06 2.79 -0.04 -1.26 -3.05 135.00 142.12 3pdz n PRO 42 Ca 0.11 -1.22 0.00 0.00 -0.04 0.00 0.00 63.50 62.36 3pdz n PRO 42 Cb 0.49 -2.60 0.00 0.00 -0.04 0.00 0.00 33.50 31.35 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 7.63 0.00 -2.92 0.54 1.13 -1.26 -4.92 117.38 117.57 3pdz n GLN 43 Ca 0.47 0.00 -0.29 0.00 -1.94 0.00 0.00 57.00 55.23 3pdz n GLN 43 Cb 0.40 0.00 -0.02 0.00 0.11 0.00 0.00 30.24 30.73 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 -3.23 1.81 0.56 1.08 0.00 -1.17 -4.85 107.32 101.52 3pdz s GLY 44 Ca 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 44.72 44.36 3pdz s GLY 44 CO 0.00 -0.20 0.90 0.00 0.00 0.00 0.00 173.10 173.80 3pdz n ALA 45 N -1.44 0.00 -0.19 3.20 0.00 -1.20 -2.05 120.51 118.83 3pdz n ALA 45 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.45 3pdz n ALA 45 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.99 3pdz n ALA 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3pdz n ALA 46 N -1.40 -0.17 -0.36 0.00 0.00 -1.26 -1.67 120.51 115.66 3pdz n ALA 46 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 3pdz n ALA 46 Cb 0.90 0.00 0.14 0.00 0.00 0.00 0.00 19.45 20.49 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 0.38 0.00 4.57 -1.54 1.27 114.58 120.42 3pdz h GLU 47 Ca 0.00 -0.07 -0.00 0.00 -1.18 0.00 0.00 59.36 58.11 3pdz h GLU 47 Cb 0.00 -0.26 -0.03 0.00 -0.16 0.00 0.00 28.75 28.30 3pdz h GLU 47 CO 0.00 0.77 -0.48 0.77 -1.18 0.00 0.00 179.01 178.89 3pdz h SER 48 N 1.20 -1.35 -0.33 1.04 0.02 -1.59 -2.67 113.55 109.87 3pdz h SER 48 Ca 0.40 0.12 -0.13 0.00 -0.84 0.00 0.00 61.79 61.34 3pdz h SER 48 Cb 0.05 0.46 -0.01 0.00 0.14 0.00 0.00 62.40 63.05 3pdz h SER 48 CO -0.14 -0.61 -0.27 -0.78 -1.14 0.00 0.00 176.83 173.89 3pdz h ASP 49 N -0.90 0.86 -1.16 3.07 3.58 -1.03 -3.48 116.42 117.37 3pdz h ASP 49 Ca -0.04 -0.34 0.00 0.00 0.42 0.00 0.00 57.03 57.07 3pdz h ASP 49 Cb 0.81 -0.24 0.00 0.00 1.72 0.00 0.00 39.33 41.62 3pdz h ASP 49 CO -0.12 1.08 0.00 0.61 -2.88 0.00 0.00 179.24 177.93 3pdz n GLY 50 N -0.11 0.82 0.10 -0.78 0.00 0.43 -5.01 105.19 100.64 3pdz n GLY 50 Ca -0.01 -0.57 -0.21 0.00 0.00 0.00 0.00 46.02 45.24 3pdz n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3pdz n ARG 51 N -0.58 0.56 -2.10 1.61 5.12 -1.18 -4.94 116.66 115.15 3pdz n ARG 51 Ca 0.00 0.57 -0.31 0.00 -1.93 0.00 0.00 57.85 56.18 3pdz n ARG 51 Cb 0.45 -1.74 -0.00 0.00 -1.16 0.00 0.00 32.46 30.02 3pdz n ARG 51 CO 0.00 0.00 0.00 -1.50 -1.93 0.00 0.00 177.63 174.20 3pdz s ILE 52 N -2.36 4.71 0.05 0.55 1.10 -1.26 -4.84 121.20 119.15 3pdz s ILE 52 Ca -0.28 0.83 -0.02 0.00 -0.51 0.00 0.00 60.65 60.67 3pdz s ILE 52 Cb 0.06 -3.84 -0.03 0.00 0.15 0.00 0.00 42.46 38.80 3pdz s ILE 52 CO 0.56 -1.01 0.00 -1.00 -2.11 0.00 0.00 174.94 171.38 3pdz s HIS 53 N -3.00 0.42 0.10 3.50 3.76 -1.26 -4.88 115.29 113.93 3pdz s HIS 53 Ca 0.54 -0.90 -0.35 0.00 -0.15 0.00 0.00 55.06 54.21 3pdz s HIS 53 Cb -0.11 -0.31 -0.18 0.00 1.11 0.00 0.00 32.58 33.09 3pdz s HIS 53 CO 0.48 -0.37 0.93 1.63 -0.85 0.00 0.00 174.74 176.57 3pdz n LYS 54 N 0.35 0.31 -3.01 1.40 5.02 -1.26 -1.01 118.16 119.96 3pdz n LYS 54 Ca -0.16 0.11 -0.18 0.00 -2.02 0.00 0.00 58.31 56.06 3pdz n LYS 54 Cb 0.60 -1.46 -0.00 0.00 -0.02 0.00 0.00 35.03 34.15 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 1.80 -0.49 3.73 0.72 0.00 0.71 -4.74 105.19 106.92 3pdz n GLY 55 Ca 0.18 0.06 -0.42 0.00 0.00 0.00 0.00 46.02 45.84 3pdz n GLY 55 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3pdz s ASP 56 N -2.45 6.68 -1.00 1.61 1.01 -0.18 -4.18 116.67 118.16 3pdz s ASP 56 Ca 0.24 2.59 -0.19 0.00 0.71 0.00 0.00 52.55 55.90 3pdz s ASP 56 Cb -0.13 -2.61 0.11 0.00 1.01 0.00 0.00 42.92 41.30 3pdz s ASP 56 CO 0.30 -0.71 1.28 -0.60 0.21 0.00 0.00 175.17 175.65 3pdz s ARG 57 N 0.19 3.67 -0.35 8.23 3.52 -0.86 -3.18 118.95 130.17 3pdz s ARG 57 Ca 0.62 -1.69 -0.29 0.00 -0.13 0.00 0.00 55.73 54.24 3pdz s ARG 57 Cb -0.41 -5.08 0.02 0.00 -1.56 0.00 0.00 34.95 27.91 3pdz s ARG 57 CO 0.38 -1.92 1.12 0.14 -0.81 0.00 0.00 175.30 174.22 3pdz s VAL 58 N 3.26 4.39 -0.23 7.11 -7.23 -1.09 0.82 120.40 127.44 3pdz s VAL 58 Ca 0.38 1.56 0.14 0.00 -1.81 0.00 0.00 61.98 62.25 3pdz s VAL 58 Cb -0.03 -4.42 -0.20 0.00 0.56 0.00 0.00 36.38 32.29 3pdz s VAL 58 CO -0.08 -0.60 0.40 0.18 -0.31 0.00 0.00 175.10 174.69 3pdz n LEU 59 N 7.20 0.21 -3.79 1.32 4.77 -1.02 -3.70 117.00 121.99 3pdz n LEU 59 Ca 0.12 -0.16 -0.13 0.00 -0.03 0.00 0.00 56.01 55.81 3pdz n LEU 59 Cb 0.47 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 41.47 3pdz n LEU 59 CO 0.63 0.05 -0.05 0.00 -1.33 0.00 0.00 177.39 176.69 3pdz s ALA 60 N -2.75 -0.65 -0.26 -1.18 0.00 -0.41 0.16 121.76 116.66 3pdz s ALA 60 Ca -0.02 0.39 -0.04 0.00 0.00 0.00 0.00 51.96 52.29 3pdz s ALA 60 Cb 0.09 -0.11 0.09 0.00 0.00 0.00 0.00 23.12 23.20 3pdz s ALA 60 CO 0.58 -0.20 0.11 0.08 0.00 0.00 0.00 175.76 176.33 3pdz s VAL 61 N -0.82 0.04 -0.83 0.00 1.01 -0.93 -1.39 120.40 117.47 3pdz s VAL 61 Ca -0.09 -0.67 0.00 0.00 0.00 0.00 0.00 61.98 61.22 3pdz s VAL 61 Cb -0.05 -0.95 0.00 0.00 0.00 0.00 0.00 36.38 35.38 3pdz s VAL 61 CO 0.02 -0.60 0.00 0.59 0.00 0.00 0.00 175.10 175.12 3pdz n ASN 62 N 5.21 -5.09 0.00 3.32 5.03 -0.09 -1.63 115.26 122.02 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 -3.28 0.00 0.00 -1.02 0.00 0.00 39.78 35.92 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 -0.50 0.95 3.47 7.41 0.00 -1.26 -5.08 105.19 110.19 3pdz n GLY 63 Ca -0.08 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.51 3pdz n GLY 63 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3pdz s VAL 64 N -2.00 4.89 0.25 1.61 0.11 -0.64 -5.03 120.40 119.58 3pdz s VAL 64 Ca 0.00 -0.28 -0.31 0.00 -2.93 0.00 0.00 61.98 58.45 3pdz s VAL 64 Cb 0.00 -4.23 -0.12 0.00 -1.53 0.00 0.00 36.38 30.50 3pdz s VAL 64 CO 0.00 -0.68 1.60 -1.20 -3.33 0.00 0.00 175.10 171.49 3pdz n SER 65 N 6.11 3.65 0.07 3.54 7.64 -1.26 -2.20 113.62 131.17 3pdz n SER 65 Ca -0.05 1.11 0.08 0.00 1.01 0.00 0.00 58.87 61.02 3pdz n SER 65 Cb 0.46 -1.54 -0.04 0.00 -1.01 0.00 0.00 64.21 62.08 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 2.81 0.77 -4.51 -3.43 7.99 0.41 -4.88 117.00 116.17 3pdz n LEU 66 Ca 0.12 0.31 -0.36 0.00 -0.01 0.00 0.00 56.01 56.07 3pdz n LEU 66 Cb 0.34 -0.01 -0.14 0.00 -0.11 0.00 0.00 43.42 43.51 3pdz n LEU 66 CO 0.64 -0.06 2.14 -0.62 -1.51 0.00 0.00 177.39 177.98 3pdz n GLU 67 N -2.71 0.17 0.00 3.23 1.02 -1.26 -2.80 120.64 118.29 3pdz n GLU 67 Ca -0.04 -0.03 0.00 0.00 -0.02 0.00 0.00 57.16 57.07 3pdz n GLU 67 Cb 0.65 -1.78 0.00 0.00 -0.02 0.00 0.00 31.44 30.29 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 0.69 3.60 0.62 0.00 -1.24 -4.98 105.19 110.16 3pdz n GLY 68 Ca 0.62 -0.79 -0.07 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 -1.11 -2.01 0.95 4.61 0.00 -1.06 -5.01 121.76 118.13 3pdz s ALA 69 Ca 0.00 1.70 -0.03 0.00 0.00 0.00 0.00 51.96 53.63 3pdz s ALA 69 Cb 0.00 -0.99 0.04 0.00 0.00 0.00 0.00 23.12 22.17 3pdz s ALA 69 CO 0.00 -0.30 0.26 0.25 0.00 0.00 0.00 175.76 175.97 3pdz n THR 70 N 0.59 0.00 0.46 0.00 -2.24 -1.26 -4.08 114.28 107.76 3pdz n THR 70 Ca -0.06 -0.21 -0.19 0.00 -2.27 0.00 0.00 64.05 61.33 3pdz n THR 70 Cb 0.58 -1.85 -0.09 0.00 -2.10 0.00 0.00 70.33 66.88 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 -1.09 -1.10 -0.86 4.78 2.76 -1.65 -2.57 115.15 115.42 3pdz h HIS 71 Ca -0.08 -0.03 0.19 0.00 -2.20 0.00 0.00 60.37 58.25 3pdz h HIS 71 Cb 0.24 0.36 -0.06 0.00 1.55 0.00 0.00 27.41 29.50 3pdz h HIS 71 CO 0.00 -0.68 0.57 -0.22 -1.30 0.00 0.00 177.93 176.30 3pdz h LYS 72 N -1.29 0.39 -0.04 5.26 3.64 -1.94 0.25 116.57 122.84 3pdz h LYS 72 Ca -0.12 -0.02 0.01 0.00 -1.27 0.00 0.00 60.65 59.24 3pdz h LYS 72 Cb 0.91 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.64 3pdz h LYS 72 CO 0.20 0.26 -0.01 1.96 -2.27 0.00 0.00 179.45 179.59 3pdz h GLN 73 N 0.40 0.00 -0.27 1.90 4.20 -1.86 -0.75 115.11 118.73 3pdz h GLN 73 Ca 0.44 -0.00 -0.04 0.00 0.06 0.00 0.00 58.65 59.11 3pdz h GLN 73 Cb 1.09 -0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.86 3pdz h GLN 73 CO -0.16 0.00 0.00 0.00 -0.67 0.00 0.00 178.83 178.01 3pdz h ALA 74 N 1.04 0.36 -0.99 3.87 0.00 -0.69 -2.31 119.26 120.54 3pdz h ALA 74 Ca 0.02 -0.22 0.33 0.00 0.00 0.00 0.00 54.91 55.04 3pdz h ALA 74 Cb 0.02 -0.10 -0.16 0.00 0.00 0.00 0.00 17.79 17.56 3pdz h ALA 74 CO -0.04 0.10 0.50 -0.24 0.00 0.00 0.00 179.25 179.57 3pdz h VAL 75 N 0.25 0.22 -0.28 0.00 3.04 -0.23 1.59 116.25 120.84 3pdz h VAL 75 Ca 0.08 -0.08 -0.06 0.00 -1.01 0.00 0.00 66.70 65.63 3pdz h VAL 75 Cb 0.42 -0.02 -0.01 0.00 -2.01 0.00 0.00 31.29 29.67 3pdz h VAL 75 CO 0.01 0.04 -0.06 -0.33 -1.01 0.00 0.00 177.57 176.23 3pdz h GLU 76 N 0.23 0.54 0.34 4.17 4.39 -0.66 -1.45 114.58 122.14 3pdz h GLU 76 Ca 0.73 -0.20 -0.02 0.00 0.34 0.00 0.00 59.36 60.22 3pdz h GLU 76 Cb 1.72 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 30.34 3pdz h GLU 76 CO -0.66 0.74 -0.16 1.79 -1.16 0.00 0.00 179.01 179.55 3pdz h THR 77 N 0.30 0.67 -0.42 1.13 1.35 0.24 1.26 112.91 117.44 3pdz h THR 77 Ca 0.07 -0.37 0.08 0.00 -0.55 0.00 0.00 66.41 65.64 3pdz h THR 77 Cb 0.53 0.87 -0.07 0.00 -1.73 0.00 0.00 68.15 67.75 3pdz h THR 77 CO 0.03 0.07 0.02 -0.07 -0.25 0.00 0.00 175.52 175.32 3pdz h LEU 78 N -0.67 -0.14 0.48 3.87 3.38 0.23 -2.94 115.31 119.52 3pdz h LEU 78 Ca -0.05 0.09 -0.02 0.00 0.09 0.00 0.00 57.88 57.99 3pdz h LEU 78 Cb 0.47 0.16 0.00 0.00 0.09 0.00 0.00 40.66 41.39 3pdz h LEU 78 CO 0.08 -0.03 -0.23 -0.09 0.09 0.00 0.00 178.44 178.25 3pdz h ARG 79 N 0.13 -0.62 -4.06 1.13 1.12 -1.22 -3.34 114.38 107.52 3pdz h ARG 79 Ca 0.21 0.04 -0.35 0.00 -1.11 0.00 0.00 59.98 58.77 3pdz h ARG 79 Cb 0.29 0.14 0.04 0.00 -0.01 0.00 0.00 29.97 30.43 3pdz h ARG 79 CO -0.33 -0.33 1.86 0.09 -3.11 0.00 0.00 179.97 178.14 3pdz n ASN 80 N -5.22 2.32 0.00 -3.80 3.02 0.43 -4.44 115.26 107.58 3pdz n ASN 80 Ca -0.09 -2.32 0.00 0.00 -0.03 0.00 0.00 54.58 52.13 3pdz n ASN 80 Cb 0.29 -0.82 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 5.24 0.00 0.00 3.41 -2.24 -1.24 -4.79 114.28 114.66 3pdz n THR 81 Ca 0.32 0.32 0.00 0.00 -2.27 0.00 0.00 64.05 62.42 3pdz n THR 81 Cb 0.19 -1.23 0.00 0.00 -2.10 0.00 0.00 70.33 67.18 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 1.93 1.40 0.00 3.38 0.00 -1.26 -4.89 105.19 105.75 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 -4.20 1.61 10.64 -1.26 -4.55 117.38 119.62 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 -0.77 -0.06 0.00 -0.86 0.00 0.00 30.24 28.54 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 -0.60 3.90 -1.13 -0.39 1.01 -1.26 -2.61 120.40 119.31 3pdz s VAL 84 Ca 0.00 -1.56 -0.09 0.00 0.00 0.00 0.00 61.98 60.33 3pdz s VAL 84 Cb 0.00 -3.05 0.27 0.00 0.00 0.00 0.00 36.38 33.60 3pdz s VAL 84 CO 0.00 -0.27 1.26 0.52 0.00 0.00 0.00 175.10 176.61 3pdz n VAL 85 N -0.71 4.67 -3.28 2.92 0.31 0.42 -4.54 118.33 118.12 3pdz n VAL 85 Ca -0.08 -5.37 -0.46 0.00 -0.01 0.00 0.00 64.34 58.42 3pdz n VAL 85 Cb 0.57 -2.47 -0.02 0.00 -0.91 0.00 0.00 33.84 31.01 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 -1.13 3.77 -0.21 3.52 5.04 -1.25 0.14 115.29 125.17 3pdz s HIS 86 Ca 0.33 -2.04 -0.08 0.00 -1.54 0.00 0.00 55.06 51.73 3pdz s HIS 86 Cb -0.06 -3.88 -0.04 0.00 0.04 0.00 0.00 32.58 28.64 3pdz s HIS 86 CO -0.03 -1.05 0.08 -0.51 -2.34 0.00 0.00 174.74 170.89 3pdz s LEU 87 N 0.25 3.74 -0.50 8.88 1.43 0.47 -0.91 118.68 132.04 3pdz s LEU 87 Ca 0.22 -0.01 -0.14 0.00 -1.03 0.00 0.00 54.13 53.17 3pdz s LEU 87 Cb -0.09 -1.97 0.11 0.00 0.03 0.00 0.00 46.19 44.26 3pdz s LEU 87 CO -0.09 0.09 0.43 -0.76 0.23 0.00 0.00 176.35 176.25 3pdz s LEU 88 N 0.90 5.87 0.00 1.79 1.02 -0.48 0.23 118.68 128.01 3pdz s LEU 88 Ca 0.04 -1.66 0.00 0.00 0.02 0.00 0.00 54.13 52.54 3pdz s LEU 88 Cb -0.14 -2.15 0.00 0.00 0.02 0.00 0.00 46.19 43.92 3pdz s LEU 88 CO 0.03 -0.75 0.00 0.18 0.02 0.00 0.00 176.35 175.83 3pdz n LEU 89 N 5.16 0.00 -3.82 1.79 4.77 0.45 -1.29 117.00 124.06 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 41.37 3pdz n LEU 89 CO 0.49 -0.13 -0.26 -0.70 -1.33 0.00 0.00 177.39 175.46 3pdz s GLU 90 N 0.82 0.09 -0.48 3.23 2.12 0.24 -1.61 118.70 123.11 3pdz s GLU 90 Ca 0.00 0.17 -0.34 0.00 0.36 0.00 0.00 54.97 55.16 3pdz s GLU 90 Cb 0.00 -0.01 -0.13 0.00 0.26 0.00 0.00 34.13 34.25 3pdz s GLU 90 CO 0.00 -0.05 2.30 1.17 -0.54 0.00 0.00 175.26 178.14 3pdz n LYS 91 N 3.31 0.83 -1.02 4.30 3.00 -0.10 -2.02 118.16 126.46 3pdz n LYS 91 Ca -0.16 0.18 -0.29 0.00 -0.00 0.00 0.00 58.31 58.05 3pdz n LYS 91 Cb 0.57 -2.40 0.20 0.00 0.00 0.00 0.00 35.03 33.40 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 8.28 1.55 -1.42 3.14 0.00 -1.26 -4.40 107.32 113.20 3pdz s GLY 92 Ca 1.13 -0.42 -0.08 0.00 0.00 0.00 0.00 44.72 45.35 3pdz s GLY 92 CO 0.46 0.26 2.49 -1.06 0.00 0.00 0.00 173.10 175.26 3pdz n GLN 93 N -4.45 4.08 -2.36 2.90 6.02 -1.26 -4.93 117.38 117.39 3pdz n GLN 93 Ca 0.05 -3.02 -0.43 0.00 -0.01 0.00 0.00 57.00 53.59 3pdz n GLN 93 Cb 0.57 -2.76 -0.02 0.00 1.02 0.00 0.00 30.24 29.04 3pdz n GLN 93 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 3pdz s SER 94 N 1.18 6.50 0.58 1.08 0.01 -1.26 -4.88 113.70 116.90 3pdz s SER 94 Ca 0.57 1.11 0.28 0.00 1.31 0.00 0.00 55.95 59.21 3pdz s SER 94 Cb 0.17 -2.54 1.51 0.00 0.21 0.00 0.00 66.02 65.37 3pdz s SER 94 CO -0.07 -1.24 1.97 -0.65 0.41 0.00 0.00 173.24 173.66 3pdz h PRO 95 N 10.02 0.00 -0.01 12.44 0.11 -1.97 -3.53 132.00 149.05 3pdz h PRO 95 Ca -0.28 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.83 3pdz h PRO 95 Cb 1.11 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.22 3pdz h PRO 95 CO 1.05 0.00 0.00 0.25 -0.21 0.00 0.00 178.00 179.09