#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dku s SER 2 N 0.00 -0.69 0.04 1.61 0.15 -1.26 -5.17 113.70 108.38 2dku s SER 2 Ca 0.00 1.06 0.07 0.00 0.70 0.00 0.00 55.95 57.78 2dku s SER 2 Cb 0.00 1.44 -0.03 0.00 -1.71 0.00 0.00 66.02 65.72 2dku s SER 2 CO 0.00 -0.16 -0.21 -0.55 1.20 0.00 0.00 173.24 173.52 2dku s SER 3 N 1.76 2.54 0.00 5.45 0.15 -1.26 -5.07 113.70 117.27 2dku s SER 3 Ca -0.08 -0.53 0.00 0.00 0.70 0.00 0.00 55.95 56.05 2dku s SER 3 Cb -0.05 -0.21 0.00 0.00 -1.71 0.00 0.00 66.02 64.04 2dku s SER 3 CO -0.17 0.17 0.00 0.61 1.20 0.00 0.00 173.24 175.05 2dku n GLY 4 N 1.86 -0.49 3.61 9.45 0.00 -1.26 -5.11 105.19 113.25 2dku n GLY 4 Ca -0.17 0.58 -0.43 0.00 0.00 0.00 0.00 46.02 46.00 2dku n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2dku s SER 5 N 0.00 6.38 0.12 1.61 0.01 -1.26 -5.00 113.70 115.55 2dku s SER 5 Ca 0.00 0.99 0.09 0.00 1.31 0.00 0.00 55.95 58.34 2dku s SER 5 Cb 0.00 -2.54 -0.04 0.00 0.21 0.00 0.00 66.02 63.65 2dku s SER 5 CO 0.00 -1.37 -0.21 -0.55 0.41 0.00 0.00 173.24 171.52 2dku s SER 6 N 3.87 3.70 0.00 2.44 0.15 -1.26 -5.02 113.70 117.58 2dku s SER 6 Ca 0.62 -0.61 0.00 0.00 0.70 0.00 0.00 55.95 56.66 2dku s SER 6 Cb -0.16 -0.45 0.00 0.00 -1.71 0.00 0.00 66.02 63.71 2dku s SER 6 CO 0.31 0.18 0.00 0.61 1.20 0.00 0.00 173.24 175.54 2dku n GLY 7 N 0.88 0.00 3.22 9.45 0.00 -1.26 -5.12 105.19 112.35 2dku n GLY 7 Ca -0.16 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.73 2dku n GLY 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2dku s ALA 8 N -1.24 1.24 0.38 4.61 0.00 -1.26 -5.17 121.76 120.32 2dku s ALA 8 Ca 0.00 -1.45 0.08 0.00 0.00 0.00 0.00 51.96 50.59 2dku s ALA 8 Cb 0.00 0.17 -0.02 0.00 0.00 0.00 0.00 23.12 23.27 2dku s ALA 8 CO 0.00 -0.19 0.38 1.21 0.00 0.00 0.00 175.76 177.16 2dku s ASN 9 N -3.12 5.27 0.20 0.00 2.47 -1.26 -5.05 114.94 113.46 2dku s ASN 9 Ca 0.16 -0.58 -0.20 0.00 0.42 0.00 0.00 52.86 52.66 2dku s ASN 9 Cb 0.04 -0.77 0.04 0.00 -1.45 0.00 0.00 41.25 39.11 2dku s ASN 9 CO -0.01 -0.54 0.60 0.00 -3.72 0.00 0.00 177.10 173.42 2dku s PHE 11 N -3.84 3.20 0.23 0.00 0.40 -1.26 -0.93 117.98 115.78 2dku s PHE 11 Ca 0.06 0.22 0.08 0.00 -0.60 0.00 0.00 56.93 56.70 2dku s PHE 11 Cb -0.02 -2.85 0.22 0.00 0.51 0.00 0.00 43.02 40.88 2dku s PHE 11 CO -0.04 -0.48 1.53 1.79 0.70 0.00 0.00 175.22 178.72 2dku h THR 12 N 5.56 1.47 -3.06 0.64 1.35 -1.84 -3.41 112.91 113.63 2dku h THR 12 Ca -0.28 -2.30 -0.57 0.00 -0.55 0.00 0.00 66.41 62.70 2dku h THR 12 Cb 1.13 2.24 -0.40 0.00 -1.73 0.00 0.00 68.15 69.39 2dku h THR 12 CO 0.75 0.66 -0.76 -1.61 -0.25 0.00 0.00 175.52 174.31 2dku s GLU 13 N -3.49 0.62 0.82 4.72 2.02 -1.26 -5.02 118.70 117.11 2dku s GLU 13 Ca -0.02 -1.01 -0.12 0.00 0.02 0.00 0.00 54.97 53.85 2dku s GLU 13 Cb 0.12 -1.81 0.09 0.00 0.10 0.00 0.00 34.13 32.62 2dku s GLU 13 CO 0.78 -1.01 1.16 -1.21 0.02 0.00 0.00 175.26 175.01 2dku s GLU 14 N 1.65 1.65 1.34 1.61 2.02 -1.26 -2.36 118.70 123.35 2dku s GLU 14 Ca 0.10 1.56 -0.19 0.00 0.02 0.00 0.00 54.97 56.46 2dku s GLU 14 Cb -0.17 -1.80 0.34 0.00 0.10 0.00 0.00 34.13 32.60 2dku s GLU 14 CO -0.26 -2.16 0.96 -0.51 0.02 0.00 0.00 175.26 173.30 2dku s LEU 15 N -5.94 -0.49 -0.03 1.80 1.43 -1.26 -4.88 118.68 109.31 2dku s LEU 15 Ca 0.69 1.11 -0.01 0.00 -1.03 0.00 0.00 54.13 54.89 2dku s LEU 15 Cb -0.24 -2.70 0.03 0.00 0.03 0.00 0.00 46.19 43.31 2dku s LEU 15 CO 0.53 -5.02 0.05 0.28 0.23 0.00 0.00 176.35 172.42 2dku s THR 16 N -2.31 -0.07 0.11 5.49 -1.32 -1.26 -4.95 115.64 111.32 2dku s THR 16 Ca 0.69 0.26 -0.32 0.00 -1.21 0.00 0.00 61.69 61.10 2dku s THR 16 Cb -0.18 -0.12 -0.17 0.00 -1.51 0.00 0.00 72.50 70.52 2dku s THR 16 CO 0.61 0.11 0.73 0.59 -2.21 0.00 0.00 174.62 174.45 2dku n ASN 17 N 4.42 -0.66 -4.31 8.08 3.02 -1.26 -4.88 115.26 119.67 2dku n ASN 17 Ca -0.23 1.09 -0.30 0.00 -0.03 0.00 0.00 54.58 55.11 2dku n ASN 17 Cb 0.50 -0.89 -0.15 0.00 -0.61 0.00 0.00 39.78 38.63 2dku n ASN 17 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 2dku s LEU 18 N 1.58 2.11 -0.17 3.41 1.43 -1.00 -5.01 118.68 121.02 2dku s LEU 18 Ca 0.73 -0.51 -0.02 0.00 -1.03 0.00 0.00 54.13 53.29 2dku s LEU 18 Cb -1.03 -1.27 0.05 0.00 0.03 0.00 0.00 46.19 43.97 2dku s LEU 18 CO 0.54 0.28 -0.00 -1.58 0.23 0.00 0.00 176.35 175.81 2dku s GLN 19 N -0.90 0.97 0.04 1.70 0.74 -1.26 -0.53 119.66 120.43 2dku s GLN 19 Ca 0.10 -0.44 0.00 0.00 0.05 0.00 0.00 55.36 55.07 2dku s GLN 19 Cb -0.10 -1.99 -0.03 0.00 1.10 0.00 0.00 33.01 31.99 2dku s GLN 19 CO 0.00 -0.53 -0.04 0.08 -0.55 0.00 0.00 175.29 174.25 2dku s VAL 20 N 1.76 0.28 0.28 1.34 1.01 -0.33 -4.98 120.40 119.76 2dku s VAL 20 Ca -0.00 -1.42 -0.29 0.00 0.00 0.00 0.00 61.98 60.27 2dku s VAL 20 Cb -0.16 -0.98 -0.10 0.00 0.00 0.00 0.00 36.38 35.14 2dku s VAL 20 CO -0.07 -0.73 1.09 -1.61 0.00 0.00 0.00 175.10 173.78 2dku s GLU 21 N -2.75 4.63 0.76 2.72 2.02 -1.26 -1.00 118.70 123.82 2dku s GLU 21 Ca -0.03 1.79 -0.16 0.00 0.02 0.00 0.00 54.97 56.59 2dku s GLU 21 Cb -0.01 -3.17 -0.08 0.00 0.10 0.00 0.00 34.13 30.97 2dku s GLU 21 CO -0.05 0.21 0.09 -0.85 0.02 0.00 0.00 175.26 174.68 2dku n GLU 22 N 1.16 0.11 -2.50 1.61 0.28 -0.39 -2.31 120.64 118.59 2dku n GLU 22 Ca -0.01 0.06 -0.19 0.00 -0.16 0.00 0.00 57.16 56.86 2dku n GLU 22 Cb 0.45 -1.48 0.00 0.00 1.43 0.00 0.00 31.44 31.84 2dku n GLU 22 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 2dku n LYS 23 N 0.33 -2.24 0.00 3.44 4.76 0.11 -4.74 118.16 119.81 2dku n LYS 23 Ca 0.07 0.90 0.00 0.00 -2.87 0.00 0.00 58.31 56.41 2dku n LYS 23 Cb 0.51 -5.49 0.00 0.00 -1.84 0.00 0.00 35.03 28.21 2dku n LYS 23 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2dku n GLY 24 N -1.13 1.56 3.64 0.72 0.00 -0.98 -4.74 105.19 104.26 2dku n GLY 24 Ca -0.20 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.78 2dku n GLY 24 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2dku s THR 25 N 3.31 -0.47 -0.14 2.61 2.01 -1.26 -3.02 115.64 118.68 2dku s THR 25 Ca 0.00 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.00 2dku s THR 25 Cb 0.00 -1.00 0.02 0.00 0.01 0.00 0.00 72.50 71.53 2dku s THR 25 CO 0.00 0.00 -0.13 0.00 -0.69 0.00 0.00 174.62 173.80 2dku s ALA 26 N 2.23 1.72 -0.21 7.40 0.00 0.36 -4.95 121.76 128.30 2dku s ALA 26 Ca -0.08 -0.80 -0.00 0.00 0.00 0.00 0.00 51.96 51.08 2dku s ALA 26 Cb -0.08 -0.99 0.02 0.00 0.00 0.00 0.00 23.12 22.06 2dku s ALA 26 CO -0.19 -0.35 -0.13 0.54 0.00 0.00 0.00 175.76 175.63 2dku s VAL 27 N 1.47 2.52 -0.72 0.00 0.11 -1.26 -0.22 120.40 122.30 2dku s VAL 27 Ca 0.03 -0.93 -0.23 0.00 -2.93 0.00 0.00 61.98 57.92 2dku s VAL 27 Cb -0.13 -2.17 0.07 0.00 -1.53 0.00 0.00 36.38 32.62 2dku s VAL 27 CO -0.09 0.39 1.07 -0.36 -3.33 0.00 0.00 175.10 172.78 2dku s PHE 28 N 1.32 2.62 -0.01 1.54 0.08 -0.94 -4.84 117.98 117.75 2dku s PHE 28 Ca 0.03 -0.54 -0.24 0.00 0.12 0.00 0.00 56.93 56.30 2dku s PHE 28 Cb -0.15 -4.39 -0.05 0.00 -0.57 0.00 0.00 43.02 37.87 2dku s PHE 28 CO -0.08 -1.74 0.71 0.95 -0.10 0.00 0.00 175.22 174.96 2dku s THR 29 N 4.34 4.90 0.32 0.64 -4.23 -1.26 -2.59 115.64 117.76 2dku s THR 29 Ca 0.27 1.49 0.04 0.00 -1.18 0.00 0.00 61.69 62.31 2dku s THR 29 Cb -0.13 -4.05 -0.02 0.00 1.34 0.00 0.00 72.50 69.63 2dku s THR 29 CO 0.08 0.32 0.31 0.00 -0.54 0.00 0.00 174.62 174.79 2dku s LYS 31 N -3.42 1.12 -0.05 0.00 2.20 -1.00 -1.94 119.74 116.65 2dku s LYS 31 Ca 0.38 -1.58 -0.18 0.00 -0.36 0.00 0.00 55.97 54.24 2dku s LYS 31 Cb 0.02 0.24 0.03 0.00 -1.51 0.00 0.00 37.83 36.61 2dku s LYS 31 CO 0.25 -0.34 0.40 0.95 -0.36 0.00 0.00 175.35 176.24 2dku s THR 32 N -4.11 0.04 0.34 3.43 -4.23 -0.79 -3.79 115.64 106.53 2dku s THR 32 Ca 0.34 -0.30 0.10 0.00 -1.18 0.00 0.00 61.69 60.65 2dku s THR 32 Cb 0.07 -0.68 0.08 0.00 1.34 0.00 0.00 72.50 73.31 2dku s THR 32 CO 0.09 -0.17 1.78 -0.08 -0.54 0.00 0.00 174.62 175.71 2dku h GLU 33 N 4.03 0.13 -5.71 3.99 4.81 -1.34 -3.44 114.58 117.04 2dku h GLU 33 Ca -0.29 -0.05 -0.49 0.00 -0.13 0.00 0.00 59.36 58.40 2dku h GLU 33 Cb 1.17 -0.01 -0.23 0.00 0.63 0.00 0.00 28.75 30.32 2dku h GLU 33 CO 0.37 0.48 -0.81 -1.01 -0.73 0.00 0.00 179.01 177.31 2dku s HIS 34 N -4.23 1.49 -1.12 0.92 3.76 -1.26 -5.03 115.29 109.82 2dku s HIS 34 Ca -0.04 -0.41 -0.23 0.00 -0.15 0.00 0.00 55.06 54.23 2dku s HIS 34 Cb 0.14 -0.84 -0.08 0.00 1.11 0.00 0.00 32.58 32.91 2dku s HIS 34 CO 0.75 0.11 1.94 -1.25 -0.85 0.00 0.00 174.74 175.43 2dku s PRO 35 N -1.62 2.51 0.39 8.40 0.04 -1.26 -4.93 135.00 138.54 2dku s PRO 35 Ca 0.03 -0.95 -0.24 0.00 0.04 0.00 0.00 61.00 59.88 2dku s PRO 35 Cb -0.09 -5.20 -0.13 0.00 0.04 0.00 0.00 34.50 29.12 2dku s PRO 35 CO 0.03 -3.83 0.65 0.00 0.04 0.00 0.00 177.00 173.89 2dku n ALA 36 N 14.27 -1.26 0.05 8.56 0.00 -1.26 -4.92 120.51 135.95 2dku n ALA 36 Ca 0.44 0.21 -0.20 0.00 0.00 0.00 0.00 53.44 53.89 2dku n ALA 36 Cb 0.47 -1.83 -0.14 0.00 0.00 0.00 0.00 19.45 17.95 2dku n ALA 36 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2dku h ALA 37 N 1.02 -0.08 -3.58 0.00 0.00 -1.92 -3.47 119.26 111.23 2dku h ALA 37 Ca -0.40 -0.69 -0.50 0.00 0.00 0.00 0.00 54.91 53.33 2dku h ALA 37 Cb 1.39 0.09 -0.22 0.00 0.00 0.00 0.00 17.79 19.05 2dku h ALA 37 CO 0.53 0.37 -0.81 -0.08 0.00 0.00 0.00 179.25 179.27 2dku s THR 38 N -2.49 1.47 -0.10 0.00 -1.32 -1.26 -5.14 115.64 106.79 2dku s THR 38 Ca -0.14 -1.43 -0.02 0.00 -1.21 0.00 0.00 61.69 58.90 2dku s THR 38 Cb 0.01 -1.35 0.04 0.00 -1.51 0.00 0.00 72.50 69.68 2dku s THR 38 CO 0.83 -0.12 0.01 -0.69 -2.21 0.00 0.00 174.62 172.44 2dku s VAL 39 N -1.19 0.42 -0.35 5.08 1.01 -1.26 -4.45 120.40 119.66 2dku s VAL 39 Ca 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 61.98 61.97 2dku s VAL 39 Cb -0.10 -0.66 0.09 0.00 0.00 0.00 0.00 36.38 35.71 2dku s VAL 39 CO 0.03 0.15 0.08 -0.89 0.00 0.00 0.00 175.10 174.47 2dku s THR 40 N 1.94 2.80 0.83 3.92 2.01 -0.30 -4.98 115.64 121.86 2dku s THR 40 Ca 0.04 -1.95 -0.12 0.00 0.31 0.00 0.00 61.69 59.97 2dku s THR 40 Cb -0.13 -2.86 0.09 0.00 0.01 0.00 0.00 72.50 69.60 2dku s THR 40 CO -0.06 -0.46 1.13 0.26 -0.69 0.00 0.00 174.62 174.80 2dku s TRP 41 N 1.09 2.82 -0.12 4.92 0.52 -1.26 -2.41 118.94 124.49 2dku s TRP 41 Ca 0.04 0.93 -0.07 0.00 0.02 0.00 0.00 56.10 57.02 2dku s TRP 41 Cb -0.21 -3.30 0.05 0.00 -1.15 0.00 0.00 33.47 28.86 2dku s TRP 41 CO -0.05 -1.90 0.29 0.50 0.02 0.00 0.00 176.95 175.81 2dku s ARG 42 N -5.33 0.27 -0.64 4.98 3.52 0.22 -1.12 118.95 120.85 2dku s ARG 42 Ca 0.62 0.58 -0.12 0.00 -0.13 0.00 0.00 55.73 56.68 2dku s ARG 42 Cb -0.13 -0.07 0.16 0.00 -1.56 0.00 0.00 34.95 33.35 2dku s ARG 42 CO 0.52 -0.15 0.55 0.21 -0.81 0.00 0.00 175.30 175.62 2dku s LYS 43 N 1.19 3.02 1.84 5.12 2.20 0.96 -0.57 119.74 133.49 2dku s LYS 43 Ca -0.08 -2.10 0.00 0.00 -0.36 0.00 0.00 55.97 53.42 2dku s LYS 43 Cb -0.09 -4.17 0.00 0.00 -1.51 0.00 0.00 37.83 32.06 2dku s LYS 43 CO -0.09 -1.26 0.00 0.41 -0.36 0.00 0.00 175.35 174.05 2dku n GLY 44 N 4.47 1.46 0.00 5.54 0.00 0.20 -1.93 105.19 114.93 2dku n GLY 44 Ca 0.00 0.26 0.00 0.00 0.00 0.00 0.00 46.02 46.28 2dku n GLY 44 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 2dku n LEU 45 N 0.00 0.44 -4.76 0.99 7.94 -1.26 -4.91 117.00 115.44 2dku n LEU 45 Ca 0.00 -0.55 -0.33 0.00 -1.11 0.00 0.00 56.01 54.02 2dku n LEU 45 Cb 0.00 0.00 -0.07 0.00 0.53 0.00 0.00 43.42 43.88 2dku n LEU 45 CO 0.00 0.11 -0.27 -0.22 -1.11 0.00 0.00 177.39 175.90 2dku s LEU 46 N -0.44 3.80 0.28 -1.96 2.96 -0.81 -5.10 118.68 117.40 2dku s LEU 46 Ca 0.00 0.11 -0.26 0.00 -0.22 0.00 0.00 54.13 53.75 2dku s LEU 46 Cb 0.00 -2.20 -0.09 0.00 0.50 0.00 0.00 46.19 44.40 2dku s LEU 46 CO 0.00 0.28 0.91 -0.70 -1.32 0.00 0.00 176.35 175.51 2dku s GLU 47 N -1.67 4.63 0.30 1.98 2.12 -1.26 -0.03 118.70 124.76 2dku s GLU 47 Ca 0.22 1.31 0.07 0.00 0.36 0.00 0.00 54.97 56.92 2dku s GLU 47 Cb -0.12 -2.98 -0.02 0.00 0.26 0.00 0.00 34.13 31.27 2dku s GLU 47 CO 0.13 0.38 0.35 -0.51 -0.54 0.00 0.00 175.26 175.07 2dku s LEU 48 N -1.73 3.93 -0.18 2.70 1.43 -0.28 -4.80 118.68 119.77 2dku s LEU 48 Ca 0.46 -0.22 -0.28 0.00 -1.03 0.00 0.00 54.13 53.06 2dku s LEU 48 Cb -0.21 -2.57 0.08 0.00 0.03 0.00 0.00 46.19 43.52 2dku s LEU 48 CO 0.26 -0.26 0.75 0.00 0.23 0.00 0.00 176.35 177.33 2dku s ARG 49 N -4.02 0.89 -0.83 1.70 3.03 -1.26 -4.39 118.95 114.06 2dku s ARG 49 Ca 0.39 0.61 -0.33 0.00 2.03 0.00 0.00 55.73 58.43 2dku s ARG 49 Cb -0.08 0.42 -0.20 0.00 -1.03 0.00 0.00 34.95 34.07 2dku s ARG 49 CO 0.28 -0.20 2.54 0.00 -1.13 0.00 0.00 175.30 176.80 2dku n ALA 50 N 1.81 0.35 -2.84 7.88 0.00 -1.22 -4.47 120.51 122.01 2dku n ALA 50 Ca -0.16 -0.23 -0.10 0.00 0.00 0.00 0.00 53.44 52.96 2dku n ALA 50 Cb 0.56 -2.32 -0.06 0.00 0.00 0.00 0.00 19.45 17.64 2dku n ALA 50 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2dku s SER 51 N 8.56 -0.10 0.50 0.00 0.15 0.73 -4.97 113.70 118.57 2dku s SER 51 Ca 1.29 -0.45 0.35 0.00 0.70 0.00 0.00 55.95 57.83 2dku s SER 51 Cb -1.21 0.43 1.19 0.00 -1.71 0.00 0.00 66.02 64.72 2dku s SER 51 CO 0.51 -0.81 1.25 0.61 1.20 0.00 0.00 173.24 175.99 2dku n GLY 52 N -0.17 -0.77 0.04 9.45 0.00 -1.26 -0.79 105.19 111.69 2dku n GLY 52 Ca -0.15 0.48 -0.02 0.00 0.00 0.00 0.00 46.02 46.32 2dku n GLY 52 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 2dku h LYS 53 N 0.00 0.00 -4.11 1.61 1.63 -1.91 -3.44 116.57 110.35 2dku h LYS 53 Ca 0.64 0.00 -0.75 0.00 -0.85 0.00 0.00 60.65 59.70 2dku h LYS 53 Cb 2.96 0.00 -0.27 0.00 -0.60 0.00 0.00 32.23 34.32 2dku h LYS 53 CO -0.01 0.00 -0.25 -1.01 -3.45 0.00 0.00 179.45 174.74 2dku s HIS 54 N -1.70 3.38 -0.73 1.91 3.76 0.03 -3.45 115.29 118.49 2dku s HIS 54 Ca -0.07 -1.63 -0.04 0.00 -0.15 0.00 0.00 55.06 53.17 2dku s HIS 54 Cb 0.01 -3.68 0.18 0.00 1.11 0.00 0.00 32.58 30.21 2dku s HIS 54 CO 0.10 -1.00 0.57 -1.14 -0.85 0.00 0.00 174.74 172.42 2dku s GLN 55 N 1.28 2.89 1.19 1.40 2.00 -1.07 -0.19 119.66 127.16 2dku s GLN 55 Ca 0.06 -2.74 -0.19 0.00 -2.00 0.00 0.00 55.36 50.49 2dku s GLN 55 Cb -0.26 -3.87 0.28 0.00 0.80 0.00 0.00 33.01 29.96 2dku s GLN 55 CO 0.00 -1.21 1.11 -1.25 -0.50 0.00 0.00 175.29 173.44 2dku s PRO 56 N -0.42 -1.10 0.28 1.67 0.04 -1.26 -3.34 135.00 130.87 2dku s PRO 56 Ca 0.20 -0.02 -0.17 0.00 0.04 0.00 0.00 61.00 61.05 2dku s PRO 56 Cb -0.16 -1.61 0.01 0.00 0.04 0.00 0.00 34.50 32.79 2dku s PRO 56 CO -0.06 -3.64 0.62 -1.12 0.04 0.00 0.00 177.00 172.84 2dku s SER 57 N -3.85 -0.14 -0.06 6.66 0.01 -0.87 -4.94 113.70 110.51 2dku s SER 57 Ca 0.70 -0.80 -0.02 0.00 1.31 0.00 0.00 55.95 57.15 2dku s SER 57 Cb -0.10 0.68 0.03 0.00 0.21 0.00 0.00 66.02 66.84 2dku s SER 57 CO 0.56 -1.29 0.04 -1.58 0.41 0.00 0.00 173.24 171.38 2dku s GLN 58 N -3.83 0.15 -0.58 12.44 0.74 -1.26 -3.94 119.66 123.38 2dku s GLN 58 Ca 0.16 0.27 0.05 0.00 0.05 0.00 0.00 55.36 55.89 2dku s GLN 58 Cb -0.04 -0.73 0.18 0.00 1.10 0.00 0.00 33.01 33.53 2dku s GLN 58 CO 0.08 -0.34 0.47 0.39 -0.55 0.00 0.00 175.29 175.35 2dku n GLU 59 N 5.25 1.29 0.00 1.67 1.02 0.31 -5.02 120.64 125.16 2dku n GLU 59 Ca -0.04 -3.99 0.00 0.00 -0.02 0.00 0.00 57.16 53.10 2dku n GLU 59 Cb 0.50 -2.01 0.00 0.00 -0.02 0.00 0.00 31.44 29.91 2dku n GLU 59 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2dku n GLY 60 N 2.09 0.69 0.77 0.62 0.00 -1.26 -1.09 105.19 107.01 2dku n GLY 60 Ca 0.24 0.49 0.07 0.00 0.00 0.00 0.00 46.02 46.82 2dku n GLY 60 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2dku n LEU 61 N 0.00 3.49 -4.16 0.99 4.77 -1.26 -4.32 117.00 116.51 2dku n LEU 61 Ca 0.00 -2.65 -0.24 0.00 -0.03 0.00 0.00 56.01 53.09 2dku n LEU 61 Cb 0.00 -0.42 -0.15 0.00 -2.33 0.00 0.00 43.42 40.51 2dku n LEU 61 CO 0.00 0.69 -0.50 -0.89 -1.33 0.00 0.00 177.39 175.36 2dku s THR 62 N -2.16 1.34 0.13 -5.08 2.01 -0.25 -1.88 115.64 109.76 2dku s THR 62 Ca 0.35 -0.75 0.03 0.00 0.31 0.00 0.00 61.69 61.63 2dku s THR 62 Cb 0.26 -1.12 -0.04 0.00 0.01 0.00 0.00 72.50 71.60 2dku s THR 62 CO 0.11 0.36 -0.07 -0.76 -0.69 0.00 0.00 174.62 173.57 2dku s LEU 63 N -0.44 2.47 -0.23 4.42 1.43 -0.82 -0.53 118.68 124.98 2dku s LEU 63 Ca 0.06 -1.03 -0.26 0.00 -1.03 0.00 0.00 54.13 51.87 2dku s LEU 63 Cb -0.07 -0.19 0.10 0.00 0.03 0.00 0.00 46.19 46.06 2dku s LEU 63 CO -0.01 -0.42 0.88 0.00 0.23 0.00 0.00 176.35 177.04 2dku s ARG 64 N -3.81 0.70 -0.30 1.70 1.70 -1.25 -0.86 118.95 116.83 2dku s ARG 64 Ca 0.16 0.62 0.03 0.00 -0.47 0.00 0.00 55.73 56.07 2dku s ARG 64 Cb 0.04 0.34 0.08 0.00 -0.57 0.00 0.00 34.95 34.84 2dku s ARG 64 CO -0.01 -0.13 -0.03 -1.17 -1.08 0.00 0.00 175.30 172.88 2dku s LEU 65 N -0.09 4.00 -0.09 -1.89 2.96 -1.07 -2.05 118.68 120.45 2dku s LEU 65 Ca -0.00 -1.75 -0.30 0.00 -0.22 0.00 0.00 54.13 51.86 2dku s LEU 65 Cb -0.04 -1.56 -0.02 0.00 0.50 0.00 0.00 46.19 45.08 2dku s LEU 65 CO -0.01 -0.29 1.06 -0.89 -1.32 0.00 0.00 176.35 174.91 2dku s THR 66 N 1.03 4.63 -0.21 3.68 2.01 -1.21 -2.21 115.64 123.36 2dku s THR 66 Ca 0.01 1.92 0.02 0.00 0.31 0.00 0.00 61.69 63.94 2dku s THR 66 Cb -0.19 -4.23 0.04 0.00 0.01 0.00 0.00 72.50 68.12 2dku s THR 66 CO -0.07 0.00 -0.15 -0.63 -0.69 0.00 0.00 174.62 173.08 2dku s ILE 67 N 2.06 2.03 0.29 1.82 1.01 0.70 -2.58 121.20 126.52 2dku s ILE 67 Ca 0.50 -1.21 0.07 0.00 0.00 0.00 0.00 60.65 60.01 2dku s ILE 67 Cb -0.20 -1.99 -0.03 0.00 0.01 0.00 0.00 42.46 40.25 2dku s ILE 67 CO 0.19 0.27 0.30 -0.44 0.00 0.00 0.00 174.94 175.26 2dku s SER 68 N 1.24 5.69 -0.80 3.58 0.01 -1.22 -0.49 113.70 121.71 2dku s SER 68 Ca -0.01 -0.24 -0.00 0.00 1.31 0.00 0.00 55.95 57.00 2dku s SER 68 Cb -0.16 -1.35 0.00 0.00 0.21 0.00 0.00 66.02 64.72 2dku s SER 68 CO -0.09 -0.19 0.67 0.00 0.41 0.00 0.00 173.24 174.03 2dku n ALA 69 N -1.35 -1.31 -0.95 1.44 0.00 -1.17 -4.90 120.51 112.27 2dku n ALA 69 Ca -0.05 -0.02 -0.31 0.00 0.00 0.00 0.00 53.44 53.06 2dku n ALA 69 Cb 0.58 -1.87 0.14 0.00 0.00 0.00 0.00 19.45 18.31 2dku n ALA 69 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 2dku s LEU 70 N -4.89 2.79 0.01 0.00 1.43 -1.26 -4.72 118.68 112.04 2dku s LEU 70 Ca 0.02 1.97 -0.28 0.00 -1.03 0.00 0.00 54.13 54.80 2dku s LEU 70 Cb -0.01 -4.45 0.10 0.00 0.03 0.00 0.00 46.19 41.86 2dku s LEU 70 CO 0.48 -2.70 0.86 -1.83 0.23 0.00 0.00 176.35 173.39 2dku s GLU 71 N -4.76 0.85 0.24 1.70 -1.05 -1.26 0.05 118.70 114.48 2dku s GLU 71 Ca 0.64 -0.30 0.06 0.00 -0.15 0.00 0.00 54.97 55.22 2dku s GLU 71 Cb -0.20 0.39 0.70 0.00 -0.44 0.00 0.00 34.13 34.58 2dku s GLU 71 CO 0.57 -0.37 1.16 1.63 0.95 0.00 0.00 175.26 179.20 2dku n LYS 72 N -0.23 -0.05 0.09 -4.83 5.02 -1.26 0.11 118.16 117.00 2dku n LYS 72 Ca -0.09 1.07 -0.12 0.00 -2.02 0.00 0.00 58.31 57.15 2dku n LYS 72 Cb 0.62 -1.77 -0.05 0.00 -0.02 0.00 0.00 35.03 33.80 2dku n LYS 72 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2dku h ALA 73 N 1.47 -0.40 -0.75 7.82 0.00 -1.97 -2.09 119.26 123.34 2dku h ALA 73 Ca 0.50 -0.02 0.28 0.00 0.00 0.00 0.00 54.91 55.67 2dku h ALA 73 Cb 1.15 0.44 -0.14 0.00 0.00 0.00 0.00 17.79 19.25 2dku h ALA 73 CO -0.65 -0.78 0.28 -0.25 0.00 0.00 0.00 179.25 177.85 2dku n ASP 74 N -5.38 0.15 -4.51 0.00 9.92 0.30 -4.17 116.55 112.86 2dku n ASP 74 Ca -0.06 1.25 -0.28 0.00 -0.53 0.00 0.00 54.79 55.17 2dku n ASP 74 Cb 0.29 -0.56 -0.16 0.00 -0.64 0.00 0.00 41.12 40.05 2dku n ASP 74 CO 0.00 0.00 0.00 -1.20 0.13 0.00 0.00 177.20 176.13 2dku n SER 75 N -4.80 -0.01 -2.92 -2.24 7.64 -0.79 -4.74 113.62 105.77 2dku n SER 75 Ca 0.25 -0.48 -0.05 0.00 1.01 0.00 0.00 58.87 59.60 2dku n SER 75 Cb 0.84 -0.94 0.02 0.00 -1.01 0.00 0.00 64.21 63.12 2dku n SER 75 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 2dku n ASP 76 N 10.25 -1.86 -4.57 6.43 -0.08 -1.25 -4.98 116.55 120.49 2dku n ASP 76 Ca 0.61 -2.14 -0.40 0.00 -1.51 0.00 0.00 54.79 51.35 2dku n ASP 76 Cb 0.20 3.06 -0.09 0.00 2.34 0.00 0.00 41.12 46.63 2dku n ASP 76 CO 0.00 0.00 0.00 -0.89 0.12 0.00 0.00 177.20 176.43 2dku s THR 77 N -2.13 5.18 0.01 5.18 2.01 -1.26 -2.20 115.64 122.43 2dku s THR 77 Ca 0.18 0.24 -0.15 0.00 0.31 0.00 0.00 61.69 62.28 2dku s THR 77 Cb -0.04 -3.75 -0.06 0.00 0.01 0.00 0.00 72.50 68.67 2dku s THR 77 CO 0.08 0.03 0.41 -0.31 -0.69 0.00 0.00 174.62 174.14 2dku s TYR 78 N 2.01 3.73 -0.17 4.92 1.51 -0.50 -0.63 117.35 128.21 2dku s TYR 78 Ca 0.12 1.00 0.01 0.00 -1.01 0.00 0.00 57.07 57.19 2dku s TYR 78 Cb -0.16 -2.29 0.03 0.00 -0.11 0.00 0.00 41.96 39.43 2dku s TYR 78 CO 0.11 0.64 -0.13 0.99 -1.11 0.00 0.00 175.55 176.05 2dku s THR 79 N -1.10 1.65 -0.45 -0.71 2.01 0.26 -1.92 115.64 115.39 2dku s THR 79 Ca 0.24 -0.83 -0.17 0.00 0.31 0.00 0.00 61.69 61.25 2dku s THR 79 Cb -0.17 -1.62 0.04 0.00 0.01 0.00 0.00 72.50 70.76 2dku s THR 79 CO 0.14 0.34 0.45 0.00 -0.69 0.00 0.00 174.62 174.86 2dku s ASP 81 N 2.14 6.21 0.00 0.00 -1.08 -1.01 -1.60 116.67 121.34 2dku s ASP 81 Ca 0.10 0.36 0.00 0.00 -0.52 0.00 0.00 52.55 52.49 2dku s ASP 81 Cb -0.19 -1.95 0.00 0.00 -1.46 0.00 0.00 42.92 39.32 2dku s ASP 81 CO 0.11 0.34 0.00 2.30 0.52 0.00 0.00 175.17 178.44 2dku n ILE 82 N 1.50 0.00 0.00 4.11 -5.35 -0.99 -1.15 119.36 117.48 2dku n ILE 82 Ca -0.16 -0.45 0.00 0.00 -0.27 0.00 0.00 62.75 61.87 2dku n ILE 82 Cb 0.54 0.95 0.00 0.00 -1.74 0.00 0.00 39.64 39.39 2dku n ILE 82 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2dku n GLY 83 N 1.13 2.31 0.26 3.28 0.00 -1.26 -4.48 105.19 106.43 2dku n GLY 83 Ca 0.00 -0.58 -0.11 0.00 0.00 0.00 0.00 46.02 45.34 2dku n GLY 83 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2dku n GLN 84 N 0.00 0.29 -4.47 1.61 3.00 -1.26 -5.07 117.38 111.48 2dku n GLN 84 Ca 0.00 0.09 -0.22 0.00 -0.01 0.00 0.00 57.00 56.85 2dku n GLN 84 Cb 0.00 -1.14 -0.10 0.00 0.00 0.00 0.00 30.24 29.00 2dku n GLN 84 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 2dku s ALA 85 N -2.24 2.49 -0.10 -1.58 0.00 -1.26 -4.96 121.76 114.12 2dku s ALA 85 Ca -0.17 -1.98 -0.11 0.00 0.00 0.00 0.00 51.96 49.70 2dku s ALA 85 Cb 0.05 0.63 0.03 0.00 0.00 0.00 0.00 23.12 23.83 2dku s ALA 85 CO 0.26 -0.29 0.30 -0.65 0.00 0.00 0.00 175.76 175.38 2dku s GLN 86 N -3.87 0.41 0.56 0.00 1.11 -1.26 -2.35 119.66 114.27 2dku s GLN 86 Ca 0.35 0.30 0.08 0.00 0.01 0.00 0.00 55.36 56.10 2dku s GLN 86 Cb 0.08 0.20 0.07 0.00 -1.01 0.00 0.00 33.01 32.34 2dku s GLN 86 CO 0.15 -0.07 0.64 0.45 0.01 0.00 0.00 175.29 176.47 2dku s SER 87 N -0.13 4.93 -0.20 5.90 0.15 -0.62 -4.91 113.70 118.82 2dku s SER 87 Ca -0.03 -0.99 -0.16 0.00 0.70 0.00 0.00 55.95 55.47 2dku s SER 87 Cb -0.03 0.32 0.05 0.00 -1.71 0.00 0.00 66.02 64.65 2dku s SER 87 CO 0.01 -1.23 0.51 -0.13 1.20 0.00 0.00 173.24 173.59 2dku s ARG 88 N -4.51 0.56 -0.14 5.44 0.52 -1.26 -2.90 118.95 116.67 2dku s ARG 88 Ca 0.51 0.77 -0.13 0.00 -0.52 0.00 0.00 55.73 56.36 2dku s ARG 88 Cb -0.04 0.21 0.04 0.00 0.52 0.00 0.00 34.95 35.67 2dku s ARG 88 CO 0.32 -0.10 0.37 0.00 0.02 0.00 0.00 175.30 175.92 2dku s ALA 89 N 0.63 -0.93 -0.08 2.13 0.00 -0.81 -4.62 121.76 118.09 2dku s ALA 89 Ca -0.03 1.05 -0.15 0.00 0.00 0.00 0.00 51.96 52.82 2dku s ALA 89 Cb -0.05 -0.61 -0.05 0.00 0.00 0.00 0.00 23.12 22.42 2dku s ALA 89 CO -0.04 -0.18 0.40 -0.65 0.00 0.00 0.00 175.76 175.29 2dku s GLN 90 N 0.18 4.13 -0.01 0.00 -0.21 -1.26 -1.41 119.66 121.08 2dku s GLN 90 Ca -0.00 0.33 0.01 0.00 0.02 0.00 0.00 55.36 55.72 2dku s GLN 90 Cb -0.03 -3.34 -0.04 0.00 1.00 0.00 0.00 33.01 30.61 2dku s GLN 90 CO 0.01 0.40 -0.01 -1.17 -2.12 0.00 0.00 175.29 172.40 2dku s LEU 91 N -0.13 3.48 -0.18 2.90 2.96 -0.94 -2.38 118.68 124.40 2dku s LEU 91 Ca 0.22 -0.01 0.01 0.00 -0.22 0.00 0.00 54.13 54.13 2dku s LEU 91 Cb -0.15 -1.97 0.03 0.00 0.50 0.00 0.00 46.19 44.60 2dku s LEU 91 CO 0.10 0.29 -0.11 -0.22 -1.32 0.00 0.00 176.35 175.09 2dku s LEU 92 N -1.47 2.00 -0.82 -0.68 2.96 0.31 -3.82 118.68 117.16 2dku s LEU 92 Ca 0.19 -0.72 -0.15 0.00 -0.22 0.00 0.00 54.13 53.23 2dku s LEU 92 Cb -0.11 -1.19 0.21 0.00 0.50 0.00 0.00 46.19 45.60 2dku s LEU 92 CO 0.09 -0.11 0.78 -0.69 -1.32 0.00 0.00 176.35 175.10 2dku s VAL 93 N 1.45 5.52 0.17 1.68 1.01 -1.25 -1.19 120.40 127.78 2dku s VAL 93 Ca 0.01 -2.35 -0.32 0.00 0.00 0.00 0.00 61.98 59.33 2dku s VAL 93 Cb -0.15 -4.49 -0.12 0.00 0.00 0.00 0.00 36.38 31.63 2dku s VAL 93 CO -0.09 -1.06 1.77 0.00 0.00 0.00 0.00 175.10 175.72 2dku n GLN 94 N 4.25 2.75 -1.61 2.72 6.02 -0.17 -4.58 117.38 126.76 2dku n GLN 94 Ca 0.13 1.00 -0.33 0.00 -0.01 0.00 0.00 57.00 57.79 2dku n GLN 94 Cb 0.47 -2.86 -0.04 0.00 1.02 0.00 0.00 30.24 28.83 2dku n GLN 94 CO 0.00 0.00 0.00 0.20 -1.01 0.00 0.00 177.06 176.25 2dku s GLY 95 N 1.87 -0.43 0.11 1.08 0.00 -1.26 -1.26 107.32 107.43 2dku s GLY 95 Ca 0.78 -0.18 -0.29 0.00 0.00 0.00 0.00 44.72 45.03 2dku s GLY 95 CO 0.35 4.08 1.48 -0.09 0.00 0.00 0.00 173.10 178.92 2dku h ARG 96 N 18.09 -0.37 -2.99 2.90 2.43 -1.88 -3.41 114.38 129.14 2dku h ARG 96 Ca -0.20 0.03 -0.26 0.00 -0.81 0.00 0.00 59.98 58.73 2dku h ARG 96 Cb 1.22 0.08 -0.34 0.00 -0.42 0.00 0.00 29.97 30.51 2dku h ARG 96 CO 1.15 -0.25 -0.59 0.50 -1.51 0.00 0.00 179.97 179.27 2dku s ARG 97 N -5.31 0.08 -1.09 0.20 3.00 -1.26 -5.07 118.95 109.50 2dku s ARG 97 Ca -0.13 0.64 -0.16 0.00 -1.00 0.00 0.00 55.73 55.09 2dku s ARG 97 Cb 0.07 -0.17 0.16 0.00 0.00 0.00 0.00 34.95 35.00 2dku s ARG 97 CO 0.53 -0.30 1.30 -1.12 0.00 0.00 0.00 175.30 175.72 2dku s SER 98 N 2.34 6.90 0.16 -2.12 0.01 -1.26 -4.99 113.70 114.73 2dku s SER 98 Ca 0.02 -2.63 0.10 0.00 1.31 0.00 0.00 55.95 54.75 2dku s SER 98 Cb -0.12 -2.39 -0.04 0.00 0.21 0.00 0.00 66.02 63.67 2dku s SER 98 CO -0.07 -0.86 -0.19 -0.83 0.41 0.00 0.00 173.24 171.70 2dku s GLY 99 N 3.11 1.69 0.14 3.44 0.00 -1.26 -5.01 107.32 109.42 2dku s GLY 99 Ca 0.38 -1.49 0.19 0.00 0.00 0.00 0.00 44.72 43.80 2dku s GLY 99 CO -0.04 -1.50 1.59 -1.55 0.00 0.00 0.00 173.10 171.60 2dku n PRO 100 N 0.45 0.10 -0.90 2.90 -0.04 -1.26 -4.85 135.00 131.40 2dku n PRO 100 Ca -0.14 0.35 -0.34 0.00 -0.04 0.00 0.00 63.50 63.32 2dku n PRO 100 Cb 0.54 -1.70 0.08 0.00 -0.04 0.00 0.00 33.50 32.39 2dku n PRO 100 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2dku n SER 101 N -1.89 -3.68 -4.12 3.54 2.88 -1.26 -5.00 113.62 104.09 2dku n SER 101 Ca 0.03 0.28 -0.24 0.00 -1.33 0.00 0.00 58.87 57.61 2dku n SER 101 Cb 0.20 -1.02 -0.16 0.00 -0.75 0.00 0.00 64.21 62.48 2dku n SER 101 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 2dku s SER 102 N -1.57 1.88 0.00 -3.46 1.04 -1.26 -5.21 113.70 105.12 2dku s SER 102 Ca 0.50 -0.30 0.00 0.00 0.48 0.00 0.00 55.95 56.64 2dku s SER 102 Cb -0.21 -0.35 0.00 0.00 0.10 0.00 0.00 66.02 65.56 2dku s SER 102 CO 0.73 0.17 0.02 0.61 0.98 0.00 0.00 173.24 175.75