#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 0.56 0.00 -0.52 0.00 -1.26 -5.15 119.74 113.37 3pdz s LYS 2 Ca 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 55.97 55.13 3pdz s LYS 2 Cb 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 37.83 36.99 3pdz s LYS 2 CO 0.00 -1.17 0.00 -2.30 0.00 0.00 0.00 175.35 171.88 3pdz n PRO 3 N 4.39 0.56 0.00 1.78 -0.02 -1.26 -4.35 135.00 136.09 3pdz n PRO 3 Ca 0.09 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.57 3pdz n PRO 3 Cb 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.92 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 3.19 3.72 -1.23 0.00 -1.26 -5.01 105.19 104.59 3pdz n GLY 4 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 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 -1.00 4.17 -0.08 1.61 2.15 -1.26 -4.73 116.67 117.54 3pdz s ASP 5 Ca 0.00 2.37 -0.03 0.00 0.43 0.00 0.00 52.55 55.32 3pdz s ASP 5 Cb 0.00 -2.59 -0.04 0.00 -0.30 0.00 0.00 42.92 39.99 3pdz s ASP 5 CO 0.00 -2.28 0.06 -0.63 -0.17 0.00 0.00 175.17 172.15 3pdz s ILE 6 N -1.96 4.75 0.03 4.11 1.09 -1.26 -0.90 121.20 127.06 3pdz s ILE 6 Ca 0.75 -0.16 -0.01 0.00 -1.10 0.00 0.00 60.65 60.13 3pdz s ILE 6 Cb -0.30 -3.06 -0.03 0.00 -1.06 0.00 0.00 42.46 38.02 3pdz s ILE 6 CO 0.45 0.55 -0.01 0.72 -0.10 0.00 0.00 174.94 176.55 3pdz s PHE 7 N -1.00 0.34 0.03 3.97 -0.12 -0.43 -4.88 117.98 115.89 3pdz s PHE 7 Ca 0.16 -0.70 0.09 0.00 -0.05 0.00 0.00 56.93 56.43 3pdz s PHE 7 Cb -0.12 -0.25 -0.03 0.00 -0.63 0.00 0.00 43.02 42.00 3pdz s PHE 7 CO 0.06 -0.27 -0.26 -1.83 -0.05 0.00 0.00 175.22 172.86 3pdz s GLU 8 N -2.39 1.90 -0.30 1.99 -1.05 -1.26 0.14 118.70 117.73 3pdz s GLU 8 Ca -0.07 -1.06 -0.11 0.00 -0.15 0.00 0.00 54.97 53.58 3pdz s GLU 8 Cb -0.03 -2.00 -0.03 0.00 -0.44 0.00 0.00 34.13 31.63 3pdz s GLU 8 CO -0.04 0.53 0.18 0.54 0.95 0.00 0.00 175.26 177.42 3pdz s VAL 9 N -0.75 5.03 -0.96 1.83 0.11 0.49 -4.93 120.40 121.21 3pdz s VAL 9 Ca 0.11 -0.10 -0.02 0.00 -2.93 0.00 0.00 61.98 59.04 3pdz s VAL 9 Cb -0.10 -3.48 0.28 0.00 -1.53 0.00 0.00 36.38 31.55 3pdz s VAL 9 CO 0.01 0.15 1.15 1.21 -3.33 0.00 0.00 175.10 174.29 3pdz n GLU 10 N 5.04 3.60 -2.73 1.54 2.13 -1.22 -1.08 120.64 127.91 3pdz n GLU 10 Ca -0.14 -4.56 -0.27 0.00 0.66 0.00 0.00 57.16 52.86 3pdz n GLU 10 Cb 0.51 -2.45 0.00 0.00 0.27 0.00 0.00 31.44 29.77 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 -2.26 3.64 -0.72 4.31 2.96 -0.13 -4.85 118.68 121.63 3pdz s LEU 11 Ca 0.32 0.81 -0.16 0.00 -0.22 0.00 0.00 54.13 54.88 3pdz s LEU 11 Cb 0.03 -3.74 0.16 0.00 0.50 0.00 0.00 46.19 43.14 3pdz s LEU 11 CO 0.01 -0.59 0.75 0.00 -1.32 0.00 0.00 176.35 175.20 3pdz s ALA 12 N -2.70 3.71 -0.24 5.97 0.00 -1.26 0.22 121.76 127.45 3pdz s ALA 12 Ca 0.47 -2.79 0.00 0.00 0.00 0.00 0.00 51.96 49.64 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 0.43 -2.35 0.25 1.17 0.00 0.00 0.00 175.76 175.26 3pdz n LYS 13 N 5.25 0.29 -4.57 0.00 3.00 -1.04 -4.56 118.16 116.53 3pdz n LYS 13 Ca 0.04 0.00 -0.33 0.00 -0.00 0.00 0.00 58.31 58.01 3pdz n LYS 13 Cb 0.45 -1.30 -0.15 0.00 0.00 0.00 0.00 35.03 34.02 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 0.58 3.80 0.00 3.14 0.01 -1.19 -4.57 114.94 116.71 3pdz s ASN 14 Ca 0.00 -0.42 0.00 0.00 -0.71 0.00 0.00 52.86 51.73 3pdz s ASN 14 Cb 0.00 -1.59 0.00 0.00 0.41 0.00 0.00 41.25 40.07 3pdz s ASN 14 CO 0.00 0.10 0.00 -0.67 -1.51 0.00 0.00 177.10 175.02 3pdz n ASP 15 N 3.94 0.00 -3.64 -1.22 -0.08 -1.26 -4.94 116.55 109.35 3pdz n ASP 15 Ca -0.19 0.00 -0.10 0.00 -1.51 0.00 0.00 54.79 52.99 3pdz n ASP 15 Cb 0.52 -0.48 -0.07 0.00 2.34 0.00 0.00 41.12 43.43 3pdz n ASP 15 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 3pdz s ASN 16 N -2.94 -0.56 0.00 1.67 2.20 -1.26 -5.14 114.94 108.91 3pdz s ASN 16 Ca 0.00 1.06 0.00 0.00 -0.94 0.00 0.00 52.86 52.98 3pdz s ASN 16 Cb 0.00 1.09 0.00 0.00 -2.00 0.00 0.00 41.25 40.34 3pdz s ASN 16 CO 0.00 -0.18 0.00 -1.20 -2.94 0.00 0.00 177.10 172.78 3pdz n SER 17 N 2.53 0.00 -2.18 3.54 7.64 -1.26 -4.48 113.62 119.41 3pdz n SER 17 Ca -0.14 0.00 -0.02 0.00 1.01 0.00 0.00 58.87 59.73 3pdz n SER 17 Cb 0.56 0.00 0.01 0.00 -1.01 0.00 0.00 64.21 63.77 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 -1.58 -3.43 7.99 -1.26 -3.45 117.00 115.27 3pdz n LEU 18 Ca 0.00 -0.15 -0.05 0.00 -0.01 0.00 0.00 56.01 55.80 3pdz n LEU 18 Cb 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 43.42 43.27 3pdz n LEU 18 CO 0.00 -0.54 0.44 0.61 -1.51 0.00 0.00 177.39 176.39 3pdz n GLY 19 N 4.45 0.99 3.48 -0.72 0.00 -1.26 -3.58 105.19 108.54 3pdz n GLY 19 Ca 0.01 -0.06 -0.33 0.00 0.00 0.00 0.00 46.02 45.64 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 0.05 3.09 -0.49 -0.61 2.07 -1.26 0.21 121.20 124.25 3pdz s ILE 20 Ca 0.03 -0.71 -0.18 0.00 -1.41 0.00 0.00 60.65 58.38 3pdz s ILE 20 Cb 0.16 -2.21 0.06 0.00 0.13 0.00 0.00 42.46 40.60 3pdz s ILE 20 CO -0.05 0.59 0.55 -0.55 -1.91 0.00 0.00 174.94 173.57 3pdz s SER 21 N -0.73 6.20 0.27 4.50 0.15 -0.61 -4.87 113.70 118.61 3pdz s SER 21 Ca 0.11 -1.04 -0.03 0.00 0.70 0.00 0.00 55.95 55.69 3pdz s SER 21 Cb -0.11 -2.25 -0.05 0.00 -1.71 0.00 0.00 66.02 61.90 3pdz s SER 21 CO 0.01 -0.81 0.51 0.68 1.20 0.00 0.00 173.24 174.83 3pdz s VAL 22 N 2.29 5.08 0.32 4.45 -7.23 -1.26 -0.69 120.40 123.36 3pdz s VAL 22 Ca 0.11 -0.09 -0.03 0.00 -1.81 0.00 0.00 61.98 60.17 3pdz s VAL 22 Cb -0.21 -3.74 0.01 0.00 0.56 0.00 0.00 36.38 33.00 3pdz s VAL 22 CO 0.10 -0.29 0.47 0.41 -0.31 0.00 0.00 175.10 175.48 3pdz n THR 23 N -0.90 0.00 0.00 5.32 -1.04 -1.15 -4.70 114.28 111.81 3pdz n THR 23 Ca -0.03 -1.56 0.00 0.00 -2.04 0.00 0.00 64.05 60.42 3pdz n THR 23 Cb 0.54 0.99 0.00 0.00 -1.82 0.00 0.00 70.33 70.04 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 -0.52 3.25 5.00 3.41 0.00 -1.26 -3.13 105.19 111.93 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 0.61 1.25 -0.02 0.00 -1.23 -2.61 105.19 103.19 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 0.68 -1.08 1.61 0.24 -1.26 -4.01 118.33 114.51 3pdz n VAL 26 Ca 0.00 -0.17 -0.32 0.00 -2.04 0.00 0.00 64.34 61.81 3pdz n VAL 26 Cb 0.00 0.00 -0.02 0.00 -1.47 0.00 0.00 33.84 32.35 3pdz n VAL 26 CO 0.00 0.00 0.00 -0.46 -2.14 0.00 0.00 176.83 174.23 3pdz n ASN 27 N 0.72 5.99 0.20 -1.34 6.94 -1.25 -3.65 115.26 122.88 3pdz n ASN 27 Ca 0.07 -2.50 0.00 0.00 -0.02 0.00 0.00 54.58 52.13 3pdz n ASN 27 Cb 0.09 -1.32 0.00 0.00 -2.36 0.00 0.00 39.78 36.19 3pdz n ASN 27 CO 0.00 0.00 0.00 0.41 -1.03 0.00 0.00 177.26 176.64 3pdz n THR 28 N 4.24 0.00 -0.03 5.53 -1.04 -1.26 -4.94 114.28 116.78 3pdz n THR 28 Ca 0.58 0.00 -0.15 0.00 -2.04 0.00 0.00 64.05 62.44 3pdz n THR 28 Cb 0.22 -0.21 -0.11 0.00 -1.82 0.00 0.00 70.33 68.41 3pdz n THR 28 CO 0.00 0.00 0.00 0.77 -0.64 0.00 0.00 175.07 175.20 3pdz h SER 29 N 0.00 0.22 -2.30 8.00 4.64 -1.91 -3.46 113.55 118.74 3pdz h SER 29 Ca 0.00 -0.73 -0.17 0.00 -0.47 0.00 0.00 61.79 60.42 3pdz h SER 29 Cb 0.00 -0.07 0.08 0.00 -0.31 0.00 0.00 62.40 62.11 3pdz h SER 29 CO 0.00 0.92 0.05 1.33 -0.87 0.00 0.00 176.83 178.26 3pdz n VAL 30 N -4.53 0.00 0.24 0.95 0.24 -1.25 -4.96 118.33 109.03 3pdz n VAL 30 Ca -0.09 -0.21 -0.17 0.00 -2.04 0.00 0.00 64.34 61.83 3pdz n VAL 30 Cb 0.47 -1.11 -0.09 0.00 -1.47 0.00 0.00 33.84 31.64 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 -0.87 0.00 7.34 2.47 -1.89 -3.45 114.38 117.98 3pdz h ARG 31 Ca -0.17 0.06 0.00 0.00 -1.26 0.00 0.00 59.98 58.61 3pdz h ARG 31 Cb 0.53 0.20 0.00 0.00 -1.65 0.00 0.00 29.97 29.05 3pdz h ARG 31 CO 0.11 -0.58 0.00 -2.39 0.56 0.00 0.00 179.97 177.67 3pdz n HIS 32 N -5.53 -0.60 -1.71 3.04 1.44 -1.26 -4.92 115.22 105.68 3pdz n HIS 32 Ca -0.11 0.00 -0.02 0.00 -2.01 0.00 0.00 57.72 55.58 3pdz n HIS 32 Cb 0.44 0.24 -0.02 0.00 0.12 0.00 0.00 29.99 30.77 3pdz n HIS 32 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 3pdz n GLY 33 N 0.01 0.40 3.90 -1.39 0.00 -1.26 -3.95 105.19 102.90 3pdz n GLY 33 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.28 1.92 0.01 -0.02 0.00 -1.25 -0.90 107.32 106.79 3pdz s GLY 34 Ca 0.00 -0.51 -0.01 0.00 0.00 0.00 0.00 44.72 44.20 3pdz s GLY 34 CO 0.00 -0.40 0.16 -1.50 0.00 0.00 0.00 173.10 171.36 3pdz s ILE 35 N -2.06 5.20 -0.22 0.90 -1.16 -1.25 -3.55 121.20 119.06 3pdz s ILE 35 Ca 0.45 -0.31 -0.01 0.00 -0.51 0.00 0.00 60.65 60.26 3pdz s ILE 35 Cb -0.11 -3.45 0.06 0.00 0.61 0.00 0.00 42.46 39.58 3pdz s ILE 35 CO 0.29 0.27 0.01 -0.31 -2.81 0.00 0.00 174.94 172.39 3pdz s TYR 36 N -1.34 1.61 1.10 3.50 1.51 -1.18 -2.51 117.35 120.03 3pdz s TYR 36 Ca 0.28 -1.28 -0.15 0.00 -1.01 0.00 0.00 57.07 54.92 3pdz s TYR 36 Cb -0.13 -1.30 0.16 0.00 -0.11 0.00 0.00 41.96 40.59 3pdz s TYR 36 CO 0.20 -0.69 0.51 1.33 -1.11 0.00 0.00 175.55 175.78 3pdz n VAL 37 N 4.89 0.00 -0.14 0.71 0.24 -1.20 -2.92 118.33 119.91 3pdz n VAL 37 Ca -0.09 -0.31 -0.27 0.00 -2.04 0.00 0.00 64.34 61.63 3pdz n VAL 37 Cb 0.46 -0.77 -0.10 0.00 -1.47 0.00 0.00 33.84 31.95 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 -3.18 0.59 -3.67 7.34 2.85 0.13 0.14 118.16 122.36 3pdz n LYS 38 Ca 0.03 0.23 -0.01 0.00 -1.05 0.00 0.00 58.31 57.52 3pdz n LYS 38 Cb 0.57 -1.48 -0.01 0.00 -0.65 0.00 0.00 35.03 33.47 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 -2.50 -1.97 -0.24 0.58 0.00 -1.04 -4.15 121.76 112.43 3pdz s ALA 39 Ca -0.37 0.51 -0.13 0.00 0.00 0.00 0.00 51.96 51.96 3pdz s ALA 39 Cb 0.14 0.46 -0.04 0.00 0.00 0.00 0.00 23.12 23.67 3pdz s ALA 39 CO 0.50 -1.02 0.29 0.14 0.00 0.00 0.00 175.76 175.67 3pdz s VAL 40 N -2.81 5.26 -0.51 0.00 -7.23 -1.26 -1.58 120.40 112.27 3pdz s VAL 40 Ca 0.13 0.43 -0.29 0.00 -1.81 0.00 0.00 61.98 60.45 3pdz s VAL 40 Cb 0.02 -3.62 0.02 0.00 0.56 0.00 0.00 36.38 33.36 3pdz s VAL 40 CO -0.02 0.27 1.24 -0.63 -0.31 0.00 0.00 175.10 175.65 3pdz s ILE 41 N 1.42 4.04 -0.41 -0.62 -1.09 0.57 -4.82 121.20 120.29 3pdz s ILE 41 Ca 0.13 1.00 -0.28 0.00 -2.23 0.00 0.00 60.65 59.26 3pdz s ILE 41 Cb -0.15 -4.56 -0.30 0.00 -1.58 0.00 0.00 42.46 35.88 3pdz s ILE 41 CO 0.07 -1.10 1.77 -2.65 -1.23 0.00 0.00 174.94 171.80 3pdz n PRO 42 N 8.19 0.36 0.00 2.79 -0.02 -1.26 -2.15 135.00 142.91 3pdz n PRO 42 Ca 0.12 -1.37 0.00 0.00 -2.02 0.00 0.00 63.50 60.23 3pdz n PRO 42 Cb 0.49 -2.92 0.00 0.00 -0.02 0.00 0.00 33.50 31.04 3pdz n PRO 42 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 3pdz n GLN 43 N 7.88 0.00 -3.18 -0.52 6.02 -1.26 -4.97 117.38 121.34 3pdz n GLN 43 Ca 0.46 0.00 -0.32 0.00 -0.01 0.00 0.00 57.00 57.13 3pdz n GLN 43 Cb 0.43 0.00 -0.06 0.00 1.02 0.00 0.00 30.24 31.63 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 -1.17 2.26 0.62 1.08 0.00 -0.91 -4.83 107.32 104.37 3pdz s GLY 44 Ca 0.00 -0.08 0.14 0.00 0.00 0.00 0.00 44.72 44.77 3pdz s GLY 44 CO 0.00 0.10 1.13 0.00 0.00 0.00 0.00 173.10 174.33 3pdz n ALA 45 N -0.42 0.51 -0.02 3.20 0.00 -1.22 -1.46 120.51 121.09 3pdz n ALA 45 Ca 0.02 0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.64 3pdz n ALA 45 Cb 0.53 -0.31 0.00 0.00 0.00 0.00 0.00 19.45 19.67 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 -1.87 -0.20 -0.32 0.00 0.00 -1.26 -2.20 120.51 114.66 3pdz n ALA 46 Ca 0.12 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.59 3pdz n ALA 46 Cb 1.25 0.00 0.21 0.00 0.00 0.00 0.00 19.45 20.91 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 1.07 0.37 0.00 4.57 -1.44 0.72 114.58 119.88 3pdz h GLU 47 Ca 0.00 -0.06 -0.01 0.00 -1.18 0.00 0.00 59.36 58.11 3pdz h GLU 47 Cb 0.00 -0.24 -0.03 0.00 -0.16 0.00 0.00 28.75 28.32 3pdz h GLU 47 CO 0.00 0.71 -0.49 1.03 -1.18 0.00 0.00 179.01 179.08 3pdz h SER 48 N 1.10 -1.38 -0.47 1.04 0.87 -1.38 -2.58 113.55 110.75 3pdz h SER 48 Ca 0.38 0.12 -0.10 0.00 -1.23 0.00 0.00 61.79 60.96 3pdz h SER 48 Cb 0.11 0.47 -0.02 0.00 -0.44 0.00 0.00 62.40 62.52 3pdz h SER 48 CO -0.13 -0.61 -0.09 -0.78 -0.53 0.00 0.00 176.83 174.69 3pdz h ASP 49 N -0.89 0.92 -1.02 6.23 3.58 -1.20 -3.48 116.42 120.57 3pdz h ASP 49 Ca -0.04 -0.29 0.00 0.00 0.42 0.00 0.00 57.03 57.12 3pdz h ASP 49 Cb 0.80 -0.25 0.00 0.00 1.72 0.00 0.00 39.33 41.60 3pdz h ASP 49 CO -0.12 1.03 0.00 0.61 -2.88 0.00 0.00 179.24 177.88 3pdz n GLY 50 N -0.37 0.91 0.07 -0.78 0.00 0.25 -5.01 105.19 100.26 3pdz n GLY 50 Ca 0.02 -0.61 -0.09 0.00 0.00 0.00 0.00 46.02 45.33 3pdz n GLY 50 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3pdz h ARG 51 N 0.00 0.00 -7.31 1.61 2.47 -1.86 -3.48 114.38 105.82 3pdz h ARG 51 Ca 0.00 0.00 -0.50 0.00 -1.26 0.00 0.00 59.98 58.22 3pdz h ARG 51 Cb 0.93 0.00 0.06 0.00 -1.65 0.00 0.00 29.97 29.30 3pdz h ARG 51 CO 0.00 0.41 0.37 -1.50 0.56 0.00 0.00 179.97 179.81 3pdz s ILE 52 N -2.11 4.57 0.06 2.04 1.10 -1.26 -4.88 121.20 120.72 3pdz s ILE 52 Ca -0.16 0.72 -0.02 0.00 -0.51 0.00 0.00 60.65 60.68 3pdz s ILE 52 Cb 0.02 -3.81 -0.03 0.00 0.15 0.00 0.00 42.46 38.78 3pdz s ILE 52 CO 0.34 -1.03 0.02 -1.00 -2.11 0.00 0.00 174.94 171.15 3pdz s HIS 53 N -3.14 0.49 0.20 3.50 3.76 -1.26 -4.88 115.29 113.96 3pdz s HIS 53 Ca 0.54 -1.01 -0.30 0.00 -0.15 0.00 0.00 55.06 54.14 3pdz s HIS 53 Cb -0.11 -0.34 -0.16 0.00 1.11 0.00 0.00 32.58 33.08 3pdz s HIS 53 CO 0.52 -0.42 0.92 0.36 -0.85 0.00 0.00 174.74 175.27 3pdz n LYS 54 N 0.06 0.79 -2.89 1.40 -0.00 -1.26 -1.28 118.16 114.98 3pdz n LYS 54 Ca -0.13 0.28 -0.17 0.00 -0.00 0.00 0.00 58.31 58.29 3pdz n LYS 54 Cb 0.61 -1.59 -0.00 0.00 -0.00 0.00 0.00 35.03 34.05 3pdz n LYS 54 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3pdz n GLY 55 N 1.72 -0.49 3.70 2.58 0.00 0.38 -4.80 105.19 108.28 3pdz n GLY 55 Ca 0.15 0.04 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 3pdz n GLY 55 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3pdz s ASP 56 N -2.36 6.66 -1.18 1.61 -1.08 -0.40 -4.40 116.67 115.52 3pdz s ASP 56 Ca 0.19 2.46 -0.18 0.00 -0.52 0.00 0.00 52.55 54.50 3pdz s ASP 56 Cb -0.10 -2.58 0.09 0.00 -1.46 0.00 0.00 42.92 38.88 3pdz s ASP 56 CO 0.24 -0.81 1.54 -0.60 0.52 0.00 0.00 175.17 176.07 3pdz s ARG 57 N 1.84 3.88 -0.14 4.34 3.52 -1.16 -3.24 118.95 128.00 3pdz s ARG 57 Ca 0.70 -1.91 -0.29 0.00 -0.13 0.00 0.00 55.73 54.09 3pdz s ARG 57 Cb -0.40 -5.33 -0.01 0.00 -1.56 0.00 0.00 34.95 27.66 3pdz s ARG 57 CO 0.31 -2.09 1.04 0.14 -0.81 0.00 0.00 175.30 173.89 3pdz s VAL 58 N 3.64 4.69 -0.09 7.11 -7.23 -1.04 -0.49 120.40 126.99 3pdz s VAL 58 Ca 0.47 1.99 0.14 0.00 -1.81 0.00 0.00 61.98 62.77 3pdz s VAL 58 Cb 0.01 -4.28 -0.20 0.00 0.56 0.00 0.00 36.38 32.47 3pdz s VAL 58 CO 0.00 -0.06 0.33 0.18 -0.31 0.00 0.00 175.10 175.25 3pdz n LEU 59 N 5.47 0.08 -3.80 1.32 7.99 -1.13 -3.85 117.00 123.09 3pdz n LEU 59 Ca 0.10 -0.06 -0.13 0.00 -0.01 0.00 0.00 56.01 55.91 3pdz n LEU 59 Cb 0.48 0.00 -0.09 0.00 -0.11 0.00 0.00 43.42 43.69 3pdz n LEU 59 CO 0.52 0.02 -0.05 0.00 -1.51 0.00 0.00 177.39 176.38 3pdz s ALA 60 N -2.86 -0.63 -0.28 -1.18 0.00 -1.03 0.18 121.76 115.96 3pdz s ALA 60 Ca -0.04 0.22 -0.04 0.00 0.00 0.00 0.00 51.96 52.10 3pdz s ALA 60 Cb 0.09 0.04 0.10 0.00 0.00 0.00 0.00 23.12 23.35 3pdz s ALA 60 CO 0.56 -0.23 0.12 0.08 0.00 0.00 0.00 175.76 176.29 3pdz s VAL 61 N -1.22 0.01 -0.96 0.00 1.01 -0.93 -2.52 120.40 115.79 3pdz s VAL 61 Ca -0.13 -0.78 0.00 0.00 0.00 0.00 0.00 61.98 61.07 3pdz s VAL 61 Cb -0.06 -1.01 0.00 0.00 0.00 0.00 0.00 36.38 35.31 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 5.22 -4.98 0.00 3.32 5.03 -0.63 -1.76 115.26 121.47 3pdz n ASN 62 Ca -0.06 0.22 0.00 0.00 0.87 0.00 0.00 54.58 55.62 3pdz n ASN 62 Cb 0.42 -3.27 0.00 0.00 -1.02 0.00 0.00 39.78 35.91 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 0.94 3.46 7.41 0.00 -1.26 -5.07 105.19 109.98 3pdz n GLY 63 Ca -0.09 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.49 3pdz n GLY 63 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3pdz s VAL 64 N -2.00 4.86 0.14 1.61 0.11 -0.72 -5.02 120.40 119.38 3pdz s VAL 64 Ca 0.00 -0.40 -0.33 0.00 -2.93 0.00 0.00 61.98 58.33 3pdz s VAL 64 Cb 0.00 -4.29 -0.12 0.00 -1.53 0.00 0.00 36.38 30.44 3pdz s VAL 64 CO 0.00 -0.78 1.71 -0.24 -3.33 0.00 0.00 175.10 172.47 3pdz n SER 65 N 6.20 3.62 0.07 3.54 2.88 -1.26 -2.19 113.62 126.48 3pdz n SER 65 Ca -0.06 1.04 0.04 0.00 -1.33 0.00 0.00 58.87 58.56 3pdz n SER 65 Cb 0.46 -1.49 -0.04 0.00 -0.75 0.00 0.00 64.21 62.38 3pdz n SER 65 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 3pdz h LEU 66 N 7.14 0.00 -8.14 2.46 7.12 0.17 -3.46 115.31 120.60 3pdz h LEU 66 Ca -0.45 0.00 -0.43 0.00 0.13 0.00 0.00 57.88 57.13 3pdz h LEU 66 Cb 1.23 0.00 -0.07 0.00 -0.53 0.00 0.00 40.66 41.29 3pdz h LEU 66 CO 0.93 0.40 1.66 -0.62 -0.13 0.00 0.00 178.44 180.68 3pdz n GLU 67 N -2.87 0.24 0.00 1.25 -0.58 -1.26 -2.66 120.64 114.77 3pdz n GLU 67 Ca -0.06 -0.07 0.00 0.00 -0.42 0.00 0.00 57.16 56.62 3pdz n GLU 67 Cb 0.74 -1.93 0.00 0.00 -0.57 0.00 0.00 31.44 29.68 3pdz n GLU 67 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3pdz n GLY 68 N 6.22 0.68 3.62 0.62 0.00 -1.11 -4.96 105.19 110.26 3pdz n GLY 68 Ca 0.60 -0.79 -0.07 0.00 0.00 0.00 0.00 46.02 45.75 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 -1.12 -2.04 1.03 4.61 0.00 -0.08 -4.98 121.76 119.18 3pdz s ALA 69 Ca 0.00 1.74 -0.04 0.00 0.00 0.00 0.00 51.96 53.66 3pdz s ALA 69 Cb 0.00 -1.26 0.05 0.00 0.00 0.00 0.00 23.12 21.92 3pdz s ALA 69 CO 0.00 -0.24 0.22 0.25 0.00 0.00 0.00 175.76 175.99 3pdz n THR 70 N 1.13 0.00 0.32 0.00 -2.24 -1.26 -3.96 114.28 108.27 3pdz n THR 70 Ca -0.08 -0.12 -0.15 0.00 -2.27 0.00 0.00 64.05 61.43 3pdz n THR 70 Cb 0.58 -1.29 -0.08 0.00 -2.10 0.00 0.00 70.33 67.44 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 -1.57 -0.79 -0.79 4.78 2.76 -1.66 -2.90 115.15 114.99 3pdz h HIS 71 Ca -0.08 -0.02 0.21 0.00 -2.20 0.00 0.00 60.37 58.28 3pdz h HIS 71 Cb 0.23 0.26 -0.04 0.00 1.55 0.00 0.00 27.41 29.41 3pdz h HIS 71 CO 0.00 -0.45 0.55 -0.22 -1.30 0.00 0.00 177.93 176.51 3pdz h LYS 72 N -1.12 0.12 -0.12 5.26 3.64 -1.94 0.12 116.57 122.54 3pdz h LYS 72 Ca -0.09 -0.01 0.01 0.00 -1.27 0.00 0.00 60.65 59.29 3pdz h LYS 72 Cb 0.69 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.47 3pdz h LYS 72 CO 0.14 0.08 0.06 1.96 -2.27 0.00 0.00 179.45 179.42 3pdz h GLN 73 N 0.13 0.13 -0.27 1.90 4.20 -1.86 -1.03 115.11 118.30 3pdz h GLN 73 Ca 0.38 -0.01 -0.06 0.00 0.06 0.00 0.00 58.65 59.03 3pdz h GLN 73 Cb 1.33 -0.03 -0.01 0.00 0.30 0.00 0.00 27.48 29.07 3pdz h GLN 73 CO -0.05 0.08 -0.05 0.00 -0.67 0.00 0.00 178.83 178.14 3pdz h ALA 74 N 1.06 0.37 -0.97 3.87 0.00 -0.68 -2.36 119.26 120.54 3pdz h ALA 74 Ca 0.05 -0.26 0.32 0.00 0.00 0.00 0.00 54.91 55.01 3pdz h ALA 74 Cb 0.00 -0.10 -0.16 0.00 0.00 0.00 0.00 17.79 17.54 3pdz h ALA 74 CO -0.03 0.16 0.41 -0.24 0.00 0.00 0.00 179.25 179.56 3pdz h VAL 75 N 0.27 0.19 -0.30 0.00 3.04 -0.55 1.75 116.25 120.64 3pdz h VAL 75 Ca 0.07 -0.06 -0.06 0.00 -1.01 0.00 0.00 66.70 65.64 3pdz h VAL 75 Cb 0.52 0.00 -0.01 0.00 -2.01 0.00 0.00 31.29 29.79 3pdz h VAL 75 CO 0.02 0.03 -0.06 -0.33 -1.01 0.00 0.00 177.57 176.23 3pdz h GLU 76 N 0.17 0.57 0.36 4.17 5.08 -0.81 -1.54 114.58 122.57 3pdz h GLU 76 Ca 0.71 -0.21 -0.02 0.00 -1.00 0.00 0.00 59.36 58.84 3pdz h GLU 76 Cb 1.64 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.86 3pdz h GLU 76 CO -0.70 0.75 -0.17 1.79 -1.00 0.00 0.00 179.01 179.68 3pdz h THR 77 N 0.34 0.65 -0.53 1.13 1.35 0.27 1.32 112.91 117.45 3pdz h THR 77 Ca 0.08 -0.36 0.09 0.00 -0.55 0.00 0.00 66.41 65.67 3pdz h THR 77 Cb 0.53 0.83 -0.07 0.00 -1.73 0.00 0.00 68.15 67.72 3pdz h THR 77 CO 0.03 0.07 0.13 -0.07 -0.25 0.00 0.00 175.52 175.43 3pdz h LEU 78 N -0.68 0.06 0.56 3.87 3.38 0.41 -2.93 115.31 119.97 3pdz h LEU 78 Ca -0.05 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 3pdz h LEU 78 Cb 0.48 0.11 0.01 0.00 0.09 0.00 0.00 40.66 41.34 3pdz h LEU 78 CO 0.08 0.05 -0.27 -0.09 0.09 0.00 0.00 178.44 178.30 3pdz h ARG 79 N 0.28 -0.72 -3.80 1.13 9.65 -1.21 -3.34 114.38 116.36 3pdz h ARG 79 Ca 0.26 0.05 -0.25 0.00 -1.10 0.00 0.00 59.98 58.95 3pdz h ARG 79 Cb 0.35 0.16 0.02 0.00 -1.39 0.00 0.00 29.97 29.11 3pdz h ARG 79 CO -0.32 -0.46 1.88 0.09 2.80 0.00 0.00 179.97 183.95 3pdz n ASN 80 N -5.28 2.59 0.00 -3.80 3.02 0.45 -4.37 115.26 107.88 3pdz n ASN 80 Ca -0.10 -2.22 0.00 0.00 -0.03 0.00 0.00 54.58 52.23 3pdz n ASN 80 Cb 0.31 -0.83 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 4.76 0.00 0.00 3.41 -2.24 -1.24 -4.81 114.28 114.16 3pdz n THR 81 Ca 0.27 0.43 0.00 0.00 -2.27 0.00 0.00 64.05 62.47 3pdz n THR 81 Cb 0.11 -1.40 0.00 0.00 -2.10 0.00 0.00 70.33 66.94 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 1.74 1.44 0.00 3.38 0.00 -1.26 -4.87 105.19 105.61 3pdz n GLY 82 Ca 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 46.02 45.16 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 -4.19 1.61 10.64 -1.26 -4.40 117.38 119.78 3pdz n GLN 83 Ca 0.00 0.00 -0.22 0.00 -1.83 0.00 0.00 57.00 54.95 3pdz n GLN 83 Cb 0.00 -0.50 -0.06 0.00 -0.86 0.00 0.00 30.24 28.82 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 -0.19 3.79 -1.10 -0.39 1.01 -1.26 -2.49 120.40 119.77 3pdz s VAL 84 Ca 0.00 -1.68 -0.11 0.00 0.00 0.00 0.00 61.98 60.20 3pdz s VAL 84 Cb 0.00 -3.09 0.25 0.00 0.00 0.00 0.00 36.38 33.54 3pdz s VAL 84 CO 0.00 -0.34 1.14 -0.69 0.00 0.00 0.00 175.10 175.21 3pdz s VAL 85 N -2.26 5.75 -1.12 2.92 1.01 0.59 -4.60 120.40 122.68 3pdz s VAL 85 Ca 0.33 -3.13 -0.11 0.00 0.00 0.00 0.00 61.98 59.06 3pdz s VAL 85 Cb -0.07 -4.66 0.23 0.00 0.00 0.00 0.00 36.38 31.89 3pdz s VAL 85 CO 0.22 -1.26 1.20 -2.28 0.00 0.00 0.00 175.10 172.98 3pdz s HIS 86 N -0.47 3.93 -0.23 5.22 5.04 -1.25 -0.95 115.29 126.57 3pdz s HIS 86 Ca 0.32 -2.40 -0.08 0.00 -1.54 0.00 0.00 55.06 51.35 3pdz s HIS 86 Cb -0.08 -4.02 -0.04 0.00 0.04 0.00 0.00 32.58 28.48 3pdz s HIS 86 CO -0.07 -1.13 0.10 -0.51 -2.34 0.00 0.00 174.74 170.80 3pdz s LEU 87 N -0.03 3.78 -0.49 8.88 1.43 -0.24 -1.60 118.68 130.41 3pdz s LEU 87 Ca 0.34 -0.02 -0.14 0.00 -1.03 0.00 0.00 54.13 53.29 3pdz s LEU 87 Cb -0.07 -2.00 0.11 0.00 0.03 0.00 0.00 46.19 44.25 3pdz s LEU 87 CO -0.05 0.05 0.41 -0.76 0.23 0.00 0.00 176.35 176.23 3pdz s LEU 88 N 1.10 5.80 0.00 1.79 2.01 -1.05 0.18 118.68 128.52 3pdz s LEU 88 Ca 0.05 -1.66 0.00 0.00 0.01 0.00 0.00 54.13 52.53 3pdz s LEU 88 Cb -0.14 -2.13 0.00 0.00 0.01 0.00 0.00 46.19 43.93 3pdz s LEU 88 CO 0.04 -0.73 0.00 0.18 1.01 0.00 0.00 176.35 176.85 3pdz n LEU 89 N 5.12 0.00 -3.85 1.79 4.77 0.37 -2.47 117.00 122.73 3pdz n LEU 89 Ca -0.12 0.00 -0.15 0.00 -0.03 0.00 0.00 56.01 55.72 3pdz n LEU 89 Cb 0.41 0.00 -0.15 0.00 -2.33 0.00 0.00 43.42 41.35 3pdz n LEU 89 CO 0.48 -0.13 -0.37 -0.70 -1.33 0.00 0.00 177.39 175.34 3pdz s GLU 90 N 0.85 0.14 -0.61 3.23 2.12 0.36 -1.31 118.70 123.48 3pdz s GLU 90 Ca 0.00 0.04 -0.34 0.00 0.36 0.00 0.00 54.97 55.03 3pdz s GLU 90 Cb 0.00 -0.25 -0.15 0.00 0.26 0.00 0.00 34.13 33.98 3pdz s GLU 90 CO 0.00 -0.06 2.38 1.17 -0.54 0.00 0.00 175.26 178.21 3pdz n LYS 91 N 3.61 0.52 -1.91 4.30 3.00 -0.07 -2.96 118.16 124.64 3pdz n LYS 91 Ca -0.20 0.09 -0.39 0.00 -0.00 0.00 0.00 58.31 57.81 3pdz n LYS 91 Cb 0.55 -2.14 0.02 0.00 0.00 0.00 0.00 35.03 33.46 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 8.43 2.89 0.29 3.14 0.00 -1.26 -4.43 107.32 116.38 3pdz s GLY 92 Ca 1.18 1.30 -0.20 0.00 0.00 0.00 0.00 44.72 47.00 3pdz s GLY 92 CO 0.48 1.86 0.79 -0.86 0.00 0.00 0.00 173.10 175.37 3pdz s GLN 93 N -2.58 4.25 0.25 2.90 -2.07 -1.26 -5.01 119.66 116.14 3pdz s GLN 93 Ca 0.64 0.93 -0.23 0.00 -1.82 0.00 0.00 55.36 54.88 3pdz s GLN 93 Cb -0.39 -2.67 -0.09 0.00 -1.09 0.00 0.00 33.01 28.76 3pdz s GLN 93 CO 0.49 0.27 0.82 -1.12 -1.32 0.00 0.00 175.29 174.42 3pdz s SER 94 N -1.86 7.21 0.18 12.60 0.01 -1.26 -4.98 113.70 125.60 3pdz s SER 94 Ca 0.49 1.61 -0.14 0.00 1.31 0.00 0.00 55.95 59.22 3pdz s SER 94 Cb -0.15 -2.49 0.17 0.00 0.21 0.00 0.00 66.02 63.76 3pdz s SER 94 CO 0.20 0.02 1.71 -0.65 0.41 0.00 0.00 173.24 174.92 3pdz h PRO 95 N 3.45 0.17 -0.01 12.44 0.11 -2.02 -3.56 132.00 142.58 3pdz h PRO 95 Ca -0.47 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3pdz h PRO 95 Cb 1.19 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.26 3pdz h PRO 95 CO 0.65 0.12 0.00 2.41 -0.21 0.00 0.00 178.00 180.97