#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 -0.52 5.02 -1.26 -5.09 118.16 116.31 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 -2.84 0.00 0.00 1.97 -0.04 -1.26 -4.88 135.00 127.95 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 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 33.50 33.34 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 1.92 1.80 3.63 0.55 0.00 -1.26 -4.99 105.19 106.83 3pdz n GLY 4 Ca 0.00 -0.29 -0.30 0.00 0.00 0.00 0.00 46.02 45.42 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 0.02 2.45 0.08 1.61 1.01 -1.26 -4.78 116.67 115.80 3pdz s ASP 5 Ca 0.00 1.90 0.02 0.00 0.71 0.00 0.00 52.55 55.18 3pdz s ASP 5 Cb 0.00 -2.45 -0.04 0.00 1.01 0.00 0.00 42.92 41.44 3pdz s ASP 5 CO 0.00 -3.35 0.11 -0.63 0.21 0.00 0.00 175.17 171.51 3pdz s ILE 6 N -2.63 4.70 0.04 0.77 1.09 -1.26 -2.59 121.20 121.32 3pdz s ILE 6 Ca 0.67 -0.70 -0.02 0.00 -1.10 0.00 0.00 60.65 59.50 3pdz s ILE 6 Cb -0.23 -3.28 -0.03 0.00 -1.06 0.00 0.00 42.46 37.87 3pdz s ILE 6 CO 0.60 0.12 -0.01 0.72 -0.10 0.00 0.00 174.94 176.27 3pdz s PHE 7 N -1.42 0.40 0.02 3.97 -0.12 -0.50 -4.88 117.98 115.44 3pdz s PHE 7 Ca 0.30 -0.84 0.07 0.00 -0.05 0.00 0.00 56.93 56.41 3pdz s PHE 7 Cb -0.12 -0.30 -0.02 0.00 -0.63 0.00 0.00 43.02 41.95 3pdz s PHE 7 CO 0.23 -0.33 -0.21 -1.83 -0.05 0.00 0.00 175.22 173.03 3pdz s GLU 8 N -3.12 1.52 -0.32 1.99 -1.05 -1.26 0.16 118.70 116.63 3pdz s GLU 8 Ca -0.01 -0.86 -0.11 0.00 -0.15 0.00 0.00 54.97 53.84 3pdz s GLU 8 Cb 0.02 -1.57 -0.02 0.00 -0.44 0.00 0.00 34.13 32.12 3pdz s GLU 8 CO -0.07 0.41 0.20 0.54 0.95 0.00 0.00 175.26 177.29 3pdz s VAL 9 N -0.67 5.05 -0.96 1.83 0.11 0.54 -4.92 120.40 121.38 3pdz s VAL 9 Ca 0.08 -0.21 -0.02 0.00 -2.93 0.00 0.00 61.98 58.90 3pdz s VAL 9 Cb -0.08 -3.54 0.28 0.00 -1.53 0.00 0.00 36.38 31.50 3pdz s VAL 9 CO 0.01 0.07 1.14 1.21 -3.33 0.00 0.00 175.10 174.20 3pdz n GLU 10 N 5.05 3.58 -2.73 1.54 2.13 -1.22 -0.99 120.64 128.01 3pdz n GLU 10 Ca -0.13 -4.55 -0.27 0.00 0.66 0.00 0.00 57.16 52.87 3pdz n GLU 10 Cb 0.50 -2.45 -0.00 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 -2.24 3.66 -0.71 4.31 2.96 -0.01 -4.85 118.68 121.80 3pdz s LEU 11 Ca 0.32 0.85 -0.17 0.00 -0.22 0.00 0.00 54.13 54.91 3pdz s LEU 11 Cb 0.02 -3.78 0.15 0.00 0.50 0.00 0.00 46.19 43.08 3pdz s LEU 11 CO 0.01 -0.56 0.75 0.00 -1.32 0.00 0.00 176.35 175.22 3pdz s ALA 12 N -2.70 3.70 -0.15 5.97 0.00 -1.26 0.22 121.76 127.54 3pdz s ALA 12 Ca 0.47 -2.76 0.00 0.00 0.00 0.00 0.00 51.96 49.66 3pdz s ALA 12 Cb -0.10 -3.55 0.00 0.00 0.00 0.00 0.00 23.12 19.47 3pdz s ALA 12 CO 0.44 -2.35 0.27 1.17 0.00 0.00 0.00 175.76 175.29 3pdz n LYS 13 N 5.30 0.29 -0.01 0.00 3.00 -1.04 -3.34 118.16 122.35 3pdz n LYS 13 Ca 0.03 0.00 -0.03 0.00 -0.00 0.00 0.00 58.31 58.30 3pdz n LYS 13 Cb 0.44 -1.32 -0.01 0.00 0.00 0.00 0.00 35.03 34.14 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 0.78 1.13 -0.28 3.14 3.02 -1.20 -4.64 115.26 117.20 3pdz n ASN 14 Ca 0.00 0.17 0.10 0.00 -0.03 0.00 0.00 54.58 54.82 3pdz n ASN 14 Cb 0.13 -0.46 0.25 0.00 -0.61 0.00 0.00 39.78 39.09 3pdz n ASN 14 CO 0.00 0.00 0.00 0.44 -2.62 0.00 0.00 177.26 175.08 3pdz h ASP 15 N -0.37 0.23 -5.27 6.41 5.19 -1.92 -3.45 116.42 117.25 3pdz h ASP 15 Ca 0.00 0.15 0.14 0.00 -0.62 0.00 0.00 57.03 56.70 3pdz h ASP 15 Cb 0.37 0.14 -0.06 0.00 0.18 0.00 0.00 39.33 39.96 3pdz h ASP 15 CO 0.00 0.01 0.45 0.20 -3.12 0.00 0.00 179.24 176.78 3pdz s ASN 16 N -5.23 -0.14 0.62 6.45 0.01 -1.26 -5.14 114.94 110.25 3pdz s ASN 16 Ca -0.12 -0.54 0.00 0.00 -0.71 0.00 0.00 52.86 51.49 3pdz s ASN 16 Cb 0.23 0.56 0.00 0.00 0.41 0.00 0.00 41.25 42.45 3pdz s ASN 16 CO 0.77 -1.05 0.00 -1.20 -1.51 0.00 0.00 177.10 174.11 3pdz n SER 17 N -0.67 0.00 -2.06 -1.22 7.64 -1.26 -4.47 113.62 111.57 3pdz n SER 17 Ca -0.05 -0.88 -0.01 0.00 1.01 0.00 0.00 58.87 58.93 3pdz n SER 17 Cb 0.60 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 -2.37 -3.43 4.77 -1.26 -1.46 117.00 113.24 3pdz n LEU 18 Ca 0.00 -0.05 -0.03 0.00 -0.03 0.00 0.00 56.01 55.90 3pdz n LEU 18 Cb 0.00 -0.02 0.05 0.00 -2.33 0.00 0.00 43.42 41.11 3pdz n LEU 18 CO 0.00 -0.52 0.51 0.61 -1.33 0.00 0.00 177.39 176.66 3pdz n GLY 19 N 4.78 0.19 3.51 -0.72 0.00 -1.26 -3.85 105.19 107.84 3pdz n GLY 19 Ca 0.00 -0.07 -0.33 0.00 0.00 0.00 0.00 46.02 45.63 3pdz n GLY 19 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3pdz s ILE 20 N 0.08 3.34 -0.57 -0.61 2.07 -1.26 -2.41 121.20 121.83 3pdz s ILE 20 Ca 0.07 -0.61 -0.21 0.00 -1.41 0.00 0.00 60.65 58.49 3pdz s ILE 20 Cb 0.19 -2.34 0.06 0.00 0.13 0.00 0.00 42.46 40.50 3pdz s ILE 20 CO -0.05 0.59 0.82 -0.55 -1.91 0.00 0.00 174.94 173.84 3pdz s SER 21 N -0.67 6.24 0.28 4.50 0.15 -1.15 -4.91 113.70 118.14 3pdz s SER 21 Ca 0.10 -0.84 -0.03 0.00 0.70 0.00 0.00 55.95 55.88 3pdz s SER 21 Cb -0.11 -2.37 -0.04 0.00 -1.71 0.00 0.00 66.02 61.78 3pdz s SER 21 CO 0.01 -1.17 0.51 0.68 1.20 0.00 0.00 173.24 174.47 3pdz s VAL 22 N 3.42 5.09 0.26 4.45 -7.23 -1.26 -0.90 120.40 124.24 3pdz s VAL 22 Ca 0.21 -0.17 -0.02 0.00 -1.81 0.00 0.00 61.98 60.19 3pdz s VAL 22 Cb -0.17 -3.76 0.01 0.00 0.56 0.00 0.00 36.38 33.01 3pdz s VAL 22 CO 0.13 -0.34 0.37 0.41 -0.31 0.00 0.00 175.10 175.37 3pdz n THR 23 N -1.05 0.00 0.00 5.32 -1.04 -1.11 -4.72 114.28 111.68 3pdz n THR 23 Ca -0.03 -1.27 0.00 0.00 -2.04 0.00 0.00 64.05 60.71 3pdz n THR 23 Cb 0.54 0.80 0.00 0.00 -1.82 0.00 0.00 70.33 69.86 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 -0.42 3.34 5.00 3.41 0.00 -1.26 -3.15 105.19 112.11 3pdz n GLY 24 Ca 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.91 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 0.61 1.72 -0.02 0.00 -1.23 -2.52 105.19 103.76 3pdz n GLY 25 Ca 0.00 -0.01 -0.23 0.00 0.00 0.00 0.00 46.02 45.79 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 0.54 -1.07 1.61 0.24 -1.26 -3.96 118.33 114.44 3pdz n VAL 26 Ca 0.00 -0.26 -0.32 0.00 -2.04 0.00 0.00 64.34 61.72 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 -3.20 -2.14 0.00 0.00 176.83 171.49 3pdz n ASN 27 N 1.16 6.50 0.08 -1.34 2.85 -1.25 -3.71 115.26 119.54 3pdz n ASN 27 Ca 0.07 -2.48 0.00 0.00 -0.11 0.00 0.00 54.58 52.06 3pdz n ASN 27 Cb 0.18 -1.34 0.00 0.00 1.24 0.00 0.00 39.78 39.86 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -2.11 0.00 0.00 177.26 175.56 3pdz n THR 28 N 4.06 0.00 -0.12 -0.44 -1.04 -1.26 -4.96 114.28 110.53 3pdz n THR 28 Ca 0.61 0.00 -0.12 0.00 -2.04 0.00 0.00 64.05 62.50 3pdz n THR 28 Cb 0.20 -0.08 -0.03 0.00 -1.82 0.00 0.00 70.33 68.61 3pdz n THR 28 CO 0.00 0.00 0.00 0.28 -0.64 0.00 0.00 175.07 174.71 3pdz h SER 29 N 0.00 0.77 -2.33 8.00 0.02 -1.92 -3.45 113.55 114.64 3pdz h SER 29 Ca 0.00 -0.41 -0.13 0.00 -0.84 0.00 0.00 61.79 60.41 3pdz h SER 29 Cb 0.00 -0.21 0.06 0.00 0.14 0.00 0.00 62.40 62.39 3pdz h SER 29 CO 0.00 1.01 0.08 1.33 -1.14 0.00 0.00 176.83 178.11 3pdz n VAL 30 N -4.31 0.00 0.33 2.27 0.24 -1.24 -5.00 118.33 110.62 3pdz n VAL 30 Ca -0.02 -0.23 -0.15 0.00 -2.04 0.00 0.00 64.34 61.90 3pdz n VAL 30 Cb 0.41 -1.47 -0.08 0.00 -1.47 0.00 0.00 33.84 31.23 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 -0.83 0.00 7.34 1.12 -1.87 -3.46 114.38 116.68 3pdz h ARG 31 Ca -0.13 0.06 0.00 0.00 -1.11 0.00 0.00 59.98 58.80 3pdz h ARG 31 Cb 0.38 0.19 0.00 0.00 -0.01 0.00 0.00 29.97 30.52 3pdz h ARG 31 CO 0.09 -0.51 -0.08 0.72 -3.11 0.00 0.00 179.97 177.08 3pdz n HIS 32 N -5.37 -1.04 -1.65 2.20 8.25 -1.26 -4.91 115.22 111.44 3pdz n HIS 32 Ca -0.12 0.18 -0.01 0.00 -0.26 0.00 0.00 57.72 57.52 3pdz n HIS 32 Cb 0.36 0.47 -0.01 0.00 1.12 0.00 0.00 29.99 31.93 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 1.75 0.51 3.86 -1.41 0.00 -1.26 -3.93 105.19 104.71 3pdz n GLY 33 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.13 2.10 0.33 -0.02 0.00 -1.25 -2.59 107.32 105.76 3pdz s GLY 34 Ca 0.00 -0.08 -0.07 0.00 0.00 0.00 0.00 44.72 44.56 3pdz s GLY 34 CO 0.00 0.12 0.64 -1.50 0.00 0.00 0.00 173.10 172.36 3pdz s ILE 35 N -2.23 4.92 -0.20 0.90 -1.16 -1.24 -3.49 121.20 118.69 3pdz s ILE 35 Ca 0.53 0.31 -0.04 0.00 -0.51 0.00 0.00 60.65 60.93 3pdz s ILE 35 Cb -0.10 -3.72 0.07 0.00 0.61 0.00 0.00 42.46 39.31 3pdz s ILE 35 CO 0.26 -0.38 0.09 -0.31 -2.81 0.00 0.00 174.94 171.79 3pdz s TYR 36 N -2.18 0.33 0.82 3.50 1.51 -1.19 -2.82 117.35 117.32 3pdz s TYR 36 Ca 0.47 -0.51 -0.14 0.00 -1.01 0.00 0.00 57.07 55.88 3pdz s TYR 36 Cb -0.11 -0.79 0.03 0.00 -0.11 0.00 0.00 41.96 40.99 3pdz s TYR 36 CO 0.30 -0.59 0.79 1.33 -1.11 0.00 0.00 175.55 176.27 3pdz n VAL 37 N 5.24 1.45 -0.08 0.71 0.24 -1.20 -2.74 118.33 121.94 3pdz n VAL 37 Ca -0.07 -0.26 -0.22 0.00 -2.04 0.00 0.00 64.34 61.74 3pdz n VAL 37 Cb 0.47 -0.91 -0.12 0.00 -1.47 0.00 0.00 33.84 31.81 3pdz n VAL 37 CO 0.00 0.00 0.00 2.29 -2.14 0.00 0.00 176.83 176.98 3pdz n LYS 38 N -2.09 0.62 -3.72 7.34 2.85 -0.07 0.13 118.16 123.22 3pdz n LYS 38 Ca 0.11 0.46 -0.00 0.00 -1.05 0.00 0.00 58.31 57.83 3pdz n LYS 38 Cb 0.51 -1.71 -0.00 0.00 -0.65 0.00 0.00 35.03 33.18 3pdz n LYS 38 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 3pdz s ALA 39 N -2.43 -2.04 -0.45 0.58 0.00 -1.13 -4.34 121.76 111.96 3pdz s ALA 39 Ca -0.28 0.36 -0.18 0.00 0.00 0.00 0.00 51.96 51.86 3pdz s ALA 39 Cb 0.07 0.54 0.04 0.00 0.00 0.00 0.00 23.12 23.76 3pdz s ALA 39 CO 0.63 -1.06 0.48 0.14 0.00 0.00 0.00 175.76 175.94 3pdz s VAL 40 N -2.59 5.05 -0.24 0.00 -7.23 -1.26 -2.93 120.40 111.20 3pdz s VAL 40 Ca 0.16 -0.46 -0.29 0.00 -1.81 0.00 0.00 61.98 59.58 3pdz s VAL 40 Cb 0.02 -4.11 0.00 0.00 0.56 0.00 0.00 36.38 32.85 3pdz s VAL 40 CO -0.01 -0.53 1.15 -0.63 -0.31 0.00 0.00 175.10 174.77 3pdz s ILE 41 N 2.20 4.44 -0.34 -0.62 1.09 -1.01 -4.89 121.20 122.06 3pdz s ILE 41 Ca 0.12 1.71 -0.07 0.00 -1.10 0.00 0.00 60.65 61.31 3pdz s ILE 41 Cb -0.18 -4.22 -0.07 0.00 -1.06 0.00 0.00 42.46 36.93 3pdz s ILE 41 CO 0.13 -0.28 1.48 -0.81 -0.10 0.00 0.00 174.94 175.35 3pdz n PRO 42 N 6.68 0.77 0.00 2.79 -0.04 -1.26 -3.11 135.00 140.83 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 5.22 0.00 -2.42 0.54 1.13 -1.26 -5.06 117.38 115.53 3pdz n GLN 43 Ca 0.23 0.00 -0.25 0.00 -1.94 0.00 0.00 57.00 55.04 3pdz n GLN 43 Cb 0.12 -0.09 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 -3.04 1.68 0.24 1.08 0.00 -1.18 -4.94 107.32 101.15 3pdz s GLY 44 Ca 0.00 -0.94 0.16 0.00 0.00 0.00 0.00 44.72 43.94 3pdz s GLY 44 CO 0.00 -0.62 1.47 0.00 0.00 0.00 0.00 173.10 173.96 3pdz n ALA 45 N -2.62 1.01 0.10 3.20 0.00 -0.54 -2.47 120.51 119.18 3pdz n ALA 45 Ca 0.06 0.15 -0.10 0.00 0.00 0.00 0.00 53.44 53.55 3pdz n ALA 45 Cb 0.59 -1.21 -0.07 0.00 0.00 0.00 0.00 19.45 18.77 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 1.96 -0.32 -0.79 0.00 0.00 -1.82 -2.79 119.26 115.50 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 0.03 0.12 -0.05 0.00 0.00 0.00 0.00 17.79 17.89 3pdz h ALA 46 CO 0.00 -0.37 0.49 1.05 0.00 0.00 0.00 179.25 180.41 3pdz h GLU 47 N -0.93 0.89 0.02 0.00 -0.00 -1.66 0.94 114.58 113.83 3pdz h GLU 47 Ca -0.03 -0.05 -0.00 0.00 -0.00 0.00 0.00 59.36 59.27 3pdz h GLU 47 Cb 0.49 -0.20 -0.00 0.00 -0.00 0.00 0.00 28.75 29.04 3pdz h GLU 47 CO 0.05 0.59 -0.03 1.03 -0.00 0.00 0.00 179.01 180.65 3pdz h SER 48 N 0.91 -0.08 -0.81 3.06 0.87 -1.60 -2.77 113.55 113.14 3pdz h SER 48 Ca 0.33 0.01 0.02 0.00 -1.23 0.00 0.00 61.79 60.92 3pdz h SER 48 Cb 0.11 0.03 -0.04 0.00 -0.44 0.00 0.00 62.40 62.05 3pdz h SER 48 CO -0.15 -0.04 0.53 0.44 -0.53 0.00 0.00 176.83 177.08 3pdz h ASP 49 N -0.05 0.90 -1.25 6.23 3.32 -1.46 -3.47 116.42 120.64 3pdz h ASP 49 Ca -0.00 -0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.03 3pdz h ASP 49 Cb 0.05 -0.21 0.00 0.00 0.22 0.00 0.00 39.33 39.38 3pdz h ASP 49 CO -0.01 0.64 0.00 0.61 -1.72 0.00 0.00 179.24 178.76 3pdz n GLY 50 N -1.32 0.80 0.14 2.75 0.00 0.32 -4.99 105.19 102.89 3pdz n GLY 50 Ca 0.09 -0.60 -0.23 0.00 0.00 0.00 0.00 46.02 45.28 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 0.46 -6.74 1.61 2.47 -1.86 -3.46 114.38 106.87 3pdz h ARG 51 Ca 0.00 -0.78 -0.48 0.00 -1.26 0.00 0.00 59.98 57.46 3pdz h ARG 51 Cb 0.96 0.29 0.03 0.00 -1.65 0.00 0.00 29.97 29.60 3pdz h ARG 51 CO 0.00 1.37 -0.04 0.42 0.56 0.00 0.00 179.97 182.28 3pdz s ILE 52 N -2.56 4.65 0.04 2.04 -1.09 -1.26 -4.85 121.20 118.17 3pdz s ILE 52 Ca -0.11 -0.23 -0.04 0.00 -2.23 0.00 0.00 60.65 58.05 3pdz s ILE 52 Cb 0.03 -3.74 -0.02 0.00 -1.58 0.00 0.00 42.46 37.16 3pdz s ILE 52 CO 0.91 -0.59 0.05 -1.00 -1.23 0.00 0.00 174.94 173.08 3pdz s HIS 53 N -2.56 0.27 0.06 3.97 3.76 -1.26 -4.91 115.29 114.62 3pdz s HIS 53 Ca 0.45 -0.61 -0.32 0.00 -0.15 0.00 0.00 55.06 54.43 3pdz s HIS 53 Cb -0.10 -0.20 -0.17 0.00 1.11 0.00 0.00 32.58 33.23 3pdz s HIS 53 CO 0.40 -0.34 0.79 1.63 -0.85 0.00 0.00 174.74 176.38 3pdz n LYS 54 N 0.80 0.00 -3.02 1.40 5.02 -1.26 -0.58 118.16 120.52 3pdz n LYS 54 Ca -0.19 0.00 -0.19 0.00 -2.02 0.00 0.00 58.31 55.92 3pdz n LYS 54 Cb 0.58 -1.19 -0.00 0.00 -0.02 0.00 0.00 35.03 34.40 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 1.46 -0.49 3.72 0.72 0.00 0.35 -4.82 105.19 106.14 3pdz n GLY 55 Ca 0.17 0.06 -0.42 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.46 6.64 -0.85 1.61 1.01 0.25 -4.39 116.67 118.48 3pdz s ASP 56 Ca 0.25 2.57 -0.23 0.00 0.71 0.00 0.00 52.55 55.85 3pdz s ASP 56 Cb -0.13 -2.60 0.06 0.00 1.01 0.00 0.00 42.92 41.27 3pdz s ASP 56 CO 0.31 -0.78 1.25 -0.13 0.21 0.00 0.00 175.17 176.03 3pdz s ARG 57 N 0.92 3.38 -0.31 8.23 0.52 -1.15 -3.27 118.95 127.29 3pdz s ARG 57 Ca 0.68 -0.93 -0.22 0.00 -0.52 0.00 0.00 55.73 54.74 3pdz s ARG 57 Cb -0.42 -4.72 -0.00 0.00 0.52 0.00 0.00 34.95 30.32 3pdz s ARG 57 CO 0.33 -2.04 0.73 0.14 0.02 0.00 0.00 175.30 174.48 3pdz s VAL 58 N 4.61 4.84 -0.38 3.52 -7.23 -1.13 0.91 120.40 125.55 3pdz s VAL 58 Ca 0.36 1.07 0.14 0.00 -1.81 0.00 0.00 61.98 61.74 3pdz s VAL 58 Cb -0.06 -4.10 -0.18 0.00 0.56 0.00 0.00 36.38 32.60 3pdz s VAL 58 CO 0.01 -0.21 0.46 0.18 -0.31 0.00 0.00 175.10 175.23 3pdz n LEU 59 N 6.10 0.37 -3.75 1.32 7.99 -1.04 -3.70 117.00 124.28 3pdz n LEU 59 Ca 0.02 -0.29 -0.13 0.00 -0.01 0.00 0.00 56.01 55.60 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 0.49 0.09 0.04 0.00 -1.51 0.00 0.00 177.39 176.50 3pdz s ALA 60 N -2.58 -0.85 -0.29 -1.18 0.00 -0.76 0.15 121.76 116.26 3pdz s ALA 60 Ca 0.01 0.59 -0.04 0.00 0.00 0.00 0.00 51.96 52.52 3pdz s ALA 60 Cb 0.10 -0.15 0.10 0.00 0.00 0.00 0.00 23.12 23.16 3pdz s ALA 60 CO 0.57 -0.23 0.13 0.08 0.00 0.00 0.00 175.76 176.30 3pdz s VAL 61 N -0.80 0.02 -1.10 0.00 1.01 -0.89 -1.71 120.40 116.92 3pdz s VAL 61 Ca -0.09 -0.80 0.00 0.00 0.00 0.00 0.00 61.98 61.09 3pdz s VAL 61 Cb -0.04 -1.03 0.00 0.00 0.00 0.00 0.00 36.38 35.30 3pdz s VAL 61 CO 0.03 -0.71 0.00 0.59 0.00 0.00 0.00 175.10 175.01 3pdz n ASN 62 N 5.21 -5.01 0.00 3.32 5.03 -0.06 -1.74 115.26 122.01 3pdz n ASN 62 Ca -0.06 0.26 0.00 0.00 0.87 0.00 0.00 54.58 55.65 3pdz n ASN 62 Cb 0.42 -3.42 0.00 0.00 -1.02 0.00 0.00 39.78 35.76 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 -0.69 0.90 3.47 7.41 0.00 -1.26 -5.06 105.19 109.95 3pdz n GLY 63 Ca -0.10 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.48 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 4.88 0.20 1.61 0.11 -0.71 -5.03 120.40 119.45 3pdz s VAL 64 Ca 0.00 -0.32 -0.33 0.00 -2.93 0.00 0.00 61.98 58.40 3pdz s VAL 64 Cb 0.00 -4.25 -0.13 0.00 -1.53 0.00 0.00 36.38 30.47 3pdz s VAL 64 CO 0.00 -0.72 1.63 -1.20 -3.33 0.00 0.00 175.10 171.48 3pdz n SER 65 N 6.16 3.51 0.04 3.54 7.64 -1.26 -2.10 113.62 131.15 3pdz n SER 65 Ca -0.05 1.08 -0.02 0.00 1.01 0.00 0.00 58.87 60.89 3pdz n SER 65 Cb 0.46 -1.50 -0.08 0.00 -1.01 0.00 0.00 64.21 62.08 3pdz n SER 65 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 3pdz h LEU 66 N 6.07 0.00 -8.27 -3.43 7.12 0.11 -3.46 115.31 113.45 3pdz h LEU 66 Ca -0.44 0.00 -0.56 0.00 0.13 0.00 0.00 57.88 57.01 3pdz h LEU 66 Cb 1.23 0.00 -0.04 0.00 -0.53 0.00 0.00 40.66 41.32 3pdz h LEU 66 CO 0.90 0.71 1.60 -0.62 -0.13 0.00 0.00 178.44 180.90 3pdz n GLU 67 N -3.02 0.50 0.00 1.25 1.02 -1.26 -2.97 120.64 116.17 3pdz n GLU 67 Ca -0.09 0.07 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 3pdz n GLU 67 Cb 0.88 -2.20 0.00 0.00 -0.02 0.00 0.00 31.44 30.11 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 6.51 0.67 3.62 0.62 0.00 -1.25 -4.98 105.19 110.38 3pdz n GLY 68 Ca 0.52 -0.72 -0.02 0.00 0.00 0.00 0.00 46.02 45.80 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 -1.05 -2.05 0.46 4.61 0.00 -1.07 -5.01 121.76 117.66 3pdz s ALA 69 Ca 0.00 0.94 0.00 0.00 0.00 0.00 0.00 51.96 52.90 3pdz s ALA 69 Cb 0.00 0.26 0.04 0.00 0.00 0.00 0.00 23.12 23.42 3pdz s ALA 69 CO 0.00 -0.86 0.30 0.25 0.00 0.00 0.00 175.76 175.44 3pdz n THR 70 N -0.33 0.00 0.44 0.00 -2.24 -1.26 -4.13 114.28 106.76 3pdz n THR 70 Ca -0.05 -0.48 -0.18 0.00 -2.27 0.00 0.00 64.05 61.07 3pdz n THR 70 Cb 0.61 -1.20 -0.08 0.00 -2.10 0.00 0.00 70.33 67.56 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 -0.40 -1.04 -0.84 4.78 2.76 -1.66 -2.58 115.15 116.16 3pdz h HIS 71 Ca -0.10 -0.02 0.20 0.00 -2.20 0.00 0.00 60.37 58.24 3pdz h HIS 71 Cb 0.37 0.35 -0.06 0.00 1.55 0.00 0.00 27.41 29.62 3pdz h HIS 71 CO 0.00 -0.64 0.57 -0.22 -1.30 0.00 0.00 177.93 176.33 3pdz h LYS 72 N -1.28 0.31 0.05 5.26 3.64 -1.94 0.33 116.57 122.94 3pdz h LYS 72 Ca -0.12 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.25 3pdz h LYS 72 Cb 0.87 -0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 32.61 3pdz h LYS 72 CO 0.19 0.21 -0.04 1.96 -2.27 0.00 0.00 179.45 179.49 3pdz h GLN 73 N 0.32 -0.10 -0.35 1.90 4.20 -1.89 -1.31 115.11 117.89 3pdz h GLN 73 Ca 0.43 0.01 -0.07 0.00 0.06 0.00 0.00 58.65 59.07 3pdz h GLN 73 Cb 1.16 0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.95 3pdz h GLN 73 CO -0.13 -0.07 -0.05 0.00 -0.67 0.00 0.00 178.83 177.91 3pdz h ALA 74 N 0.84 0.48 -0.97 3.87 0.00 -0.66 -2.53 119.26 120.29 3pdz h ALA 74 Ca 0.00 -0.28 0.32 0.00 0.00 0.00 0.00 54.91 54.95 3pdz h ALA 74 Cb 0.10 -0.13 -0.16 0.00 0.00 0.00 0.00 17.79 17.60 3pdz h ALA 74 CO -0.01 0.29 0.43 -0.24 0.00 0.00 0.00 179.25 179.72 3pdz h VAL 75 N 0.45 0.20 -0.32 0.00 3.04 -0.10 1.70 116.25 121.23 3pdz h VAL 75 Ca 0.09 -0.06 -0.07 0.00 -1.01 0.00 0.00 66.70 65.65 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 0.03 -0.06 -0.33 -1.01 0.00 0.00 177.57 176.23 3pdz h GLU 76 N 0.19 0.60 0.36 4.17 5.08 -0.85 -1.64 114.58 122.49 3pdz h GLU 76 Ca 0.70 -0.22 -0.02 0.00 -1.00 0.00 0.00 59.36 58.83 3pdz h GLU 76 Cb 1.63 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.84 3pdz h GLU 76 CO -0.69 0.77 -0.17 1.79 -1.00 0.00 0.00 179.01 179.71 3pdz h THR 77 N 0.38 0.65 -0.40 1.13 1.35 0.26 1.47 112.91 117.75 3pdz h THR 77 Ca 0.08 -0.36 0.07 0.00 -0.55 0.00 0.00 66.41 65.66 3pdz h THR 77 Cb 0.54 0.84 -0.07 0.00 -1.73 0.00 0.00 68.15 67.73 3pdz h THR 77 CO 0.03 0.07 -0.01 -0.07 -0.25 0.00 0.00 175.52 175.29 3pdz h LEU 78 N -0.68 -0.18 0.54 3.87 3.38 0.25 -2.98 115.31 119.50 3pdz h LEU 78 Ca -0.05 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 3pdz h LEU 78 Cb 0.48 0.17 0.01 0.00 0.09 0.00 0.00 40.66 41.41 3pdz h LEU 78 CO 0.08 -0.05 -0.26 -0.09 0.09 0.00 0.00 178.44 178.21 3pdz h ARG 79 N 0.09 -0.70 -3.99 1.13 2.43 -1.25 -3.34 114.38 108.76 3pdz h ARG 79 Ca 0.20 0.05 -0.32 0.00 -0.81 0.00 0.00 59.98 59.09 3pdz h ARG 79 Cb 0.28 0.16 0.03 0.00 -0.42 0.00 0.00 29.97 30.02 3pdz h ARG 79 CO -0.33 -0.43 1.87 0.09 -1.51 0.00 0.00 179.97 179.66 3pdz n ASN 80 N -5.26 2.40 0.00 -3.80 3.02 0.50 -4.41 115.26 107.71 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 -0.82 0.00 0.00 -0.61 0.00 0.00 39.78 38.65 3pdz n ASN 80 CO 0.00 0.00 0.00 0.35 -2.62 0.00 0.00 177.26 174.99 3pdz n THR 81 N 5.11 0.00 0.00 3.41 -2.24 -1.24 -4.78 114.28 114.54 3pdz n THR 81 Ca 0.31 0.32 0.00 0.00 -2.27 0.00 0.00 64.05 62.40 3pdz n THR 81 Cb 0.17 -1.23 0.00 0.00 -2.10 0.00 0.00 70.33 67.16 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 1.94 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 -4.21 1.61 -0.00 -1.26 -4.49 117.38 109.03 3pdz n GLN 83 Ca 0.00 0.00 -0.22 0.00 -0.00 0.00 0.00 57.00 56.78 3pdz n GLN 83 Cb 0.00 -0.70 -0.06 0.00 -0.00 0.00 0.00 30.24 29.49 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 -0.48 3.87 -1.09 -0.39 1.01 -1.26 -2.49 120.40 119.56 3pdz s VAL 84 Ca 0.00 -1.68 -0.11 0.00 0.00 0.00 0.00 61.98 60.19 3pdz s VAL 84 Cb 0.00 -3.09 0.25 0.00 0.00 0.00 0.00 36.38 33.53 3pdz s VAL 84 CO 0.00 -0.36 1.14 -0.69 0.00 0.00 0.00 175.10 175.19 3pdz s VAL 85 N -2.25 5.73 -1.15 2.92 1.01 0.58 -4.61 120.40 122.65 3pdz s VAL 85 Ca 0.32 -3.11 -0.11 0.00 0.00 0.00 0.00 61.98 59.09 3pdz s VAL 85 Cb -0.07 -4.66 0.24 0.00 0.00 0.00 0.00 36.38 31.89 3pdz s VAL 85 CO 0.22 -1.26 1.22 -2.28 0.00 0.00 0.00 175.10 173.00 3pdz s HIS 86 N -0.42 4.01 -0.23 5.22 5.04 -1.25 -0.83 115.29 126.82 3pdz s HIS 86 Ca 0.32 -2.50 -0.09 0.00 -1.54 0.00 0.00 55.06 51.25 3pdz s HIS 86 Cb -0.08 -4.00 -0.04 0.00 0.04 0.00 0.00 32.58 28.49 3pdz s HIS 86 CO -0.07 -1.11 0.12 -0.51 -2.34 0.00 0.00 174.74 170.84 3pdz s LEU 87 N -0.28 3.90 -0.55 8.88 1.43 -0.16 -0.88 118.68 131.02 3pdz s LEU 87 Ca 0.35 0.03 -0.14 0.00 -1.03 0.00 0.00 54.13 53.34 3pdz s LEU 87 Cb -0.08 -2.04 0.14 0.00 0.03 0.00 0.00 46.19 44.24 3pdz s LEU 87 CO -0.05 0.06 0.48 -0.76 0.23 0.00 0.00 176.35 176.31 3pdz s LEU 88 N 1.08 6.09 0.00 1.79 1.02 -0.70 0.20 118.68 128.17 3pdz s LEU 88 Ca 0.06 -1.92 0.00 0.00 0.02 0.00 0.00 54.13 52.29 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 0.04 -0.78 0.00 0.18 0.02 0.00 0.00 176.35 175.81 3pdz n LEU 89 N 5.02 0.00 -3.90 1.79 4.77 0.42 -1.83 117.00 123.27 3pdz n LEU 89 Ca -0.10 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.77 3pdz n LEU 89 Cb 0.41 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.37 3pdz n LEU 89 CO 0.49 -0.06 -0.32 -0.70 -1.33 0.00 0.00 177.39 175.47 3pdz s GLU 90 N 2.04 0.16 -0.45 3.23 2.12 0.26 -1.41 118.70 124.65 3pdz s GLU 90 Ca 0.00 -0.20 -0.30 0.00 0.36 0.00 0.00 54.97 54.83 3pdz s GLU 90 Cb 0.00 0.06 -0.10 0.00 0.26 0.00 0.00 34.13 34.36 3pdz s GLU 90 CO 0.00 -0.03 2.35 1.17 -0.54 0.00 0.00 175.26 178.21 3pdz n LYS 91 N 2.46 1.13 -1.70 4.30 3.00 -1.07 -2.92 118.16 123.37 3pdz n LYS 91 Ca -0.17 0.20 -0.40 0.00 -0.00 0.00 0.00 58.31 57.93 3pdz n LYS 91 Cb 0.58 -2.91 -0.03 0.00 0.00 0.00 0.00 35.03 32.67 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 9.68 0.23 -0.49 3.14 0.00 -1.26 -4.60 107.32 114.00 3pdz s GLY 92 Ca 1.06 0.31 -0.26 0.00 0.00 0.00 0.00 44.72 45.84 3pdz s GLY 92 CO 0.37 3.78 0.98 -0.86 0.00 0.00 0.00 173.10 177.37 3pdz s GLN 93 N 6.91 3.51 0.11 2.90 -2.07 -1.26 -4.98 119.66 124.78 3pdz s GLN 93 Ca 0.93 0.14 -0.23 0.00 -1.82 0.00 0.00 55.36 54.38 3pdz s GLN 93 Cb -0.24 -3.96 -0.07 0.00 -1.09 0.00 0.00 33.01 27.65 3pdz s GLN 93 CO 0.31 -1.34 0.68 0.45 -1.32 0.00 0.00 175.29 174.07 3pdz s SER 94 N 2.47 7.22 0.20 12.60 0.15 -1.26 -4.98 113.70 130.09 3pdz s SER 94 Ca 0.38 1.45 -0.11 0.00 0.70 0.00 0.00 55.95 58.36 3pdz s SER 94 Cb -0.10 -2.43 0.23 0.00 -1.71 0.00 0.00 66.02 62.01 3pdz s SER 94 CO 0.26 0.22 1.72 -0.65 1.20 0.00 0.00 173.24 175.99 3pdz h PRO 95 N 4.55 0.27 -0.01 5.44 0.11 -2.05 -3.51 132.00 136.80 3pdz h PRO 95 Ca -0.48 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3pdz h PRO 95 Cb 1.21 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.26 3pdz h PRO 95 CO 0.65 0.18 0.00 2.41 -0.21 0.00 0.00 178.00 181.03