#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1baw s THR 2 N 0.00 2.03 -0.22 2.62 2.01 -1.26 0.09 115.64 120.92 1baw s THR 2 Ca 0.00 -1.72 -0.15 0.00 0.31 0.00 0.00 61.69 60.12 1baw s THR 2 Cb 0.00 -2.27 -0.04 0.00 0.01 0.00 0.00 72.50 70.20 1baw s THR 2 CO 0.00 -0.20 0.37 -0.36 -0.69 0.00 0.00 174.62 173.74 1baw s PHE 3 N 1.12 3.34 -0.17 4.92 0.40 0.27 -4.95 117.98 122.92 1baw s PHE 3 Ca -0.03 0.54 -0.15 0.00 -0.60 0.00 0.00 56.93 56.69 1baw s PHE 3 Cb -0.19 -2.51 -0.04 0.00 0.51 0.00 0.00 43.02 40.78 1baw s PHE 3 CO -0.07 -0.04 0.36 0.99 0.70 0.00 0.00 175.22 177.16 1baw s THR 4 N 1.43 5.25 -0.17 0.64 2.01 -1.26 0.06 115.64 123.60 1baw s THR 4 Ca 0.17 0.67 0.01 0.00 0.31 0.00 0.00 61.69 62.85 1baw s THR 4 Cb -0.15 -3.70 0.02 0.00 0.01 0.00 0.00 72.50 68.68 1baw s THR 4 CO 0.08 0.33 -0.20 -0.69 -0.69 0.00 0.00 174.62 173.46 1baw s VAL 5 N 0.76 2.14 -0.14 3.82 1.01 0.17 -4.44 120.40 123.72 1baw s VAL 5 Ca 0.19 -0.92 -0.20 0.00 0.00 0.00 0.00 61.98 61.05 1baw s VAL 5 Cb -0.14 -1.89 -0.03 0.00 0.00 0.00 0.00 36.38 34.32 1baw s VAL 5 CO 0.06 0.54 0.58 -0.54 0.00 0.00 0.00 175.10 175.74 1baw s LYS 6 N 1.20 4.31 -0.76 2.72 1.02 0.31 -1.02 119.74 127.52 1baw s LYS 6 Ca 0.03 0.60 -0.22 0.00 0.02 0.00 0.00 55.97 56.39 1baw s LYS 6 Cb -0.14 -3.50 0.07 0.00 -0.52 0.00 0.00 37.83 33.75 1baw s LYS 6 CO -0.10 -0.02 1.09 -1.64 -0.92 0.00 0.00 175.35 173.76 1baw s MET 7 N 1.17 3.26 0.00 1.68 -1.94 -0.26 -0.84 119.30 122.37 1baw s MET 7 Ca 0.29 -0.96 0.00 0.00 -1.71 0.00 0.00 55.69 53.32 1baw s MET 7 Cb -0.16 -4.46 0.00 0.00 2.01 0.00 0.00 34.83 32.22 1baw s MET 7 CO 0.12 -1.90 0.00 0.41 -0.01 0.00 0.00 175.02 173.65 1baw n GLY 8 N 5.52 1.19 3.74 -0.03 0.00 0.11 -2.13 105.19 113.59 1baw n GLY 8 Ca 0.06 -1.01 -0.33 0.00 0.00 0.00 0.00 46.02 44.74 1baw n GLY 8 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1baw s ALA 9 N 0.00 2.22 0.55 4.61 0.00 -0.67 -3.60 121.76 124.87 1baw s ALA 9 Ca 0.00 0.68 0.32 0.00 0.00 0.00 0.00 51.96 52.96 1baw s ALA 9 Cb 0.00 -3.39 1.82 0.00 0.00 0.00 0.00 23.12 21.55 1baw s ALA 9 CO 0.00 -1.68 2.23 -0.44 0.00 0.00 0.00 175.76 175.86 1baw h ASP 10 N -0.33 0.00 0.58 0.00 3.32 -1.97 -0.56 116.42 117.47 1baw h ASP 10 Ca -0.47 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.58 1baw h ASP 10 Cb 1.27 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.82 1baw h ASP 10 CO 0.51 0.03 0.00 -1.28 -1.72 0.00 0.00 179.24 176.78 1baw h SER 11 N 0.00 0.00 0.00 6.45 0.87 -2.03 -3.46 113.55 115.38 1baw h SER 11 Ca -0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1baw h SER 11 Cb 0.10 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.06 1baw h SER 11 CO 0.00 0.00 0.00 0.61 -0.53 0.00 0.00 176.83 176.91 1baw n GLY 12 N -0.31 0.79 3.82 5.77 0.00 -0.22 -5.06 105.19 109.99 1baw n GLY 12 Ca 0.01 -0.09 -0.37 0.00 0.00 0.00 0.00 46.02 45.57 1baw n GLY 12 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1baw s LEU 13 N 0.00 4.42 -1.33 0.99 1.43 -1.25 -4.91 118.68 118.03 1baw s LEU 13 Ca 0.00 1.28 -0.17 0.00 -1.03 0.00 0.00 54.13 54.21 1baw s LEU 13 Cb 0.00 -3.25 0.07 0.00 0.03 0.00 0.00 46.19 43.04 1baw s LEU 13 CO 0.00 0.14 1.83 0.18 0.23 0.00 0.00 176.35 178.73 1baw n LEU 14 N 1.13 5.34 -4.13 1.79 4.77 -1.26 -1.67 117.00 122.97 1baw n LEU 14 Ca -0.06 -3.98 -0.11 0.00 -0.03 0.00 0.00 56.01 51.82 1baw n LEU 14 Cb 0.51 -1.73 -0.08 0.00 -2.33 0.00 0.00 43.42 39.79 1baw n LEU 14 CO 0.43 0.37 -0.07 -1.10 -1.33 0.00 0.00 177.39 175.68 1baw s GLN 15 N 3.92 1.38 -0.21 3.23 -0.21 -1.26 -4.16 119.66 122.35 1baw s GLN 15 Ca 0.52 -1.52 -0.08 0.00 0.02 0.00 0.00 55.36 54.30 1baw s GLN 15 Cb 0.06 0.35 -0.04 0.00 1.00 0.00 0.00 33.01 34.38 1baw s GLN 15 CO 0.04 -0.51 0.07 -0.06 -2.12 0.00 0.00 175.29 172.72 1baw s PHE 16 N -4.02 3.18 -0.33 0.91 0.08 -1.26 0.09 117.98 116.62 1baw s PHE 16 Ca 0.33 -0.11 -0.01 0.00 0.12 0.00 0.00 56.93 57.26 1baw s PHE 16 Cb 0.04 -2.16 0.07 0.00 -0.57 0.00 0.00 43.02 40.40 1baw s PHE 16 CO 0.12 -0.07 0.05 -2.00 -0.10 0.00 0.00 175.22 173.22 1baw s GLU 17 N 0.95 2.18 0.52 0.44 2.12 -0.02 -1.24 118.70 123.65 1baw s GLU 17 Ca 0.04 -1.49 -0.13 0.00 0.36 0.00 0.00 54.97 53.75 1baw s GLU 17 Cb -0.14 -3.26 -0.06 0.00 0.26 0.00 0.00 34.13 30.93 1baw s GLU 17 CO 0.03 -0.77 0.94 -2.14 -0.54 0.00 0.00 175.26 172.78 1baw s PRO 18 N 1.17 3.78 0.06 4.30 0.02 -1.26 -0.53 135.00 142.53 1baw s PRO 18 Ca -0.00 0.73 -0.15 0.00 0.02 0.00 0.00 61.00 61.61 1baw s PRO 18 Cb -0.20 -2.19 -0.28 0.00 0.02 0.00 0.00 34.50 31.84 1baw s PRO 18 CO -0.03 -0.30 1.11 0.00 -0.33 0.00 0.00 177.00 177.45 1baw h ALA 19 N 0.57 0.01 -3.51 -1.55 0.00 -1.52 -3.44 119.26 109.82 1baw h ALA 19 Ca -0.46 -0.77 -0.67 0.00 0.00 0.00 0.00 54.91 53.02 1baw h ALA 19 Cb 1.19 0.11 -0.26 0.00 0.00 0.00 0.00 17.79 18.83 1baw h ALA 19 CO 0.62 0.69 -0.77 -0.80 0.00 0.00 0.00 179.25 179.00 1baw s ASN 20 N -7.42 4.01 -0.01 0.00 0.01 -1.26 -0.74 114.94 109.53 1baw s ASN 20 Ca -0.09 -0.29 0.00 0.00 -0.71 0.00 0.00 52.86 51.76 1baw s ASN 20 Cb 0.06 -1.41 0.01 0.00 0.41 0.00 0.00 41.25 40.32 1baw s ASN 20 CO 0.93 0.21 0.00 -0.69 -1.51 0.00 0.00 177.10 176.05 1baw s VAL 21 N 0.07 0.05 -0.24 1.60 1.01 -0.64 -5.01 120.40 117.23 1baw s VAL 21 Ca -0.05 0.03 -0.06 0.00 0.00 0.00 0.00 61.98 61.89 1baw s VAL 21 Cb -0.15 -0.09 -0.02 0.00 0.00 0.00 0.00 36.38 36.13 1baw s VAL 21 CO 0.04 0.05 0.03 -0.89 0.00 0.00 0.00 175.10 174.33 1baw s THR 22 N 0.30 3.93 0.14 3.92 2.01 -1.26 -0.80 115.64 123.88 1baw s THR 22 Ca -0.03 -0.34 0.09 0.00 0.31 0.00 0.00 61.69 61.72 1baw s THR 22 Cb -0.04 -2.84 -0.04 0.00 0.01 0.00 0.00 72.50 69.58 1baw s THR 22 CO -0.01 0.34 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.43 1baw s VAL 23 N 1.55 2.97 0.15 3.82 1.01 0.63 -4.96 120.40 125.57 1baw s VAL 23 Ca 0.06 -1.58 0.06 0.00 0.00 0.00 0.00 61.98 60.51 1baw s VAL 23 Cb -0.15 -2.41 -0.04 0.00 0.00 0.00 0.00 36.38 33.78 1baw s VAL 23 CO 0.01 0.01 0.06 -1.00 0.00 0.00 0.00 175.10 174.17 1baw s HIS 24 N -1.40 3.02 0.29 5.22 3.76 -1.26 -1.10 115.29 123.81 1baw s HIS 24 Ca 0.21 -0.05 -0.29 0.00 -0.15 0.00 0.00 55.06 54.77 1baw s HIS 24 Cb -0.10 -1.48 -0.13 0.00 1.11 0.00 0.00 32.58 31.98 1baw s HIS 24 CO 0.12 0.51 1.28 -2.30 -0.85 0.00 0.00 174.74 173.50 1baw n PRO 25 N -0.02 1.91 0.00 8.40 -0.02 -1.26 -1.48 135.00 142.53 1baw n PRO 25 Ca -0.09 0.67 0.00 0.00 -2.02 0.00 0.00 63.50 62.06 1baw n PRO 25 Cb 0.54 -2.24 0.00 0.00 -0.02 0.00 0.00 33.50 31.78 1baw n PRO 25 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1baw n GLY 26 N 1.42 3.32 3.81 -1.23 0.00 0.26 -4.98 105.19 107.79 1baw n GLY 26 Ca 0.09 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.78 1baw n GLY 26 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1baw s ASP 27 N -0.65 5.87 -0.02 1.61 1.01 -0.55 -4.65 116.67 119.29 1baw s ASP 27 Ca 0.00 1.75 0.05 0.00 0.71 0.00 0.00 52.55 55.06 1baw s ASP 27 Cb 0.00 -2.52 -0.03 0.00 1.01 0.00 0.00 42.92 41.38 1baw s ASP 27 CO 0.00 -1.11 -0.15 -0.89 0.21 0.00 0.00 175.17 173.23 1baw s THR 28 N -2.57 2.97 -0.21 -1.27 2.01 0.11 -0.66 115.64 116.03 1baw s THR 28 Ca 0.62 -0.89 -0.03 0.00 0.31 0.00 0.00 61.69 61.70 1baw s THR 28 Cb -0.15 -2.19 -0.00 0.00 0.01 0.00 0.00 72.50 70.17 1baw s THR 28 CO 0.39 0.50 -0.08 -0.69 -0.69 0.00 0.00 174.62 174.05 1baw s VAL 29 N -0.81 3.12 -0.24 3.82 1.01 -0.70 -0.57 120.40 126.04 1baw s VAL 29 Ca 0.13 -0.58 -0.04 0.00 0.00 0.00 0.00 61.98 61.48 1baw s VAL 29 Cb -0.11 -2.40 -0.00 0.00 0.00 0.00 0.00 36.38 33.87 1baw s VAL 29 CO 0.02 0.45 -0.01 -0.75 0.00 0.00 0.00 175.10 174.81 1baw s LYS 30 N 1.35 3.28 -0.18 2.72 2.20 0.11 -2.07 119.74 127.16 1baw s LYS 30 Ca 0.04 -0.70 -0.15 0.00 -0.36 0.00 0.00 55.97 54.81 1baw s LYS 30 Cb -0.14 -3.10 -0.04 0.00 -1.51 0.00 0.00 37.83 33.04 1baw s LYS 30 CO -0.04 -0.26 0.34 -1.58 -0.36 0.00 0.00 175.35 173.44 1baw s TRP 31 N 1.48 3.42 -0.13 4.03 0.51 -0.48 0.45 118.94 128.22 1baw s TRP 31 Ca 0.05 0.60 0.03 0.00 -2.12 0.00 0.00 56.10 54.65 1baw s TRP 31 Cb -0.15 -2.42 0.01 0.00 -0.81 0.00 0.00 33.47 30.09 1baw s TRP 31 CO -0.02 0.13 -0.23 0.08 -0.51 0.00 0.00 176.95 176.40 1baw s VAL 32 N 0.84 2.06 -0.24 4.03 1.01 -0.19 -1.94 120.40 125.97 1baw s VAL 32 Ca 0.17 -0.99 -0.29 0.00 0.00 0.00 0.00 61.98 60.88 1baw s VAL 32 Cb -0.14 -1.81 -0.03 0.00 0.00 0.00 0.00 36.38 34.40 1baw s VAL 32 CO 0.06 0.55 1.77 0.21 0.00 0.00 0.00 175.10 177.69 1baw s ASN 33 N 0.66 6.11 0.00 3.32 2.47 -0.44 -1.11 114.94 125.95 1baw s ASN 33 Ca -0.11 1.61 0.00 0.00 0.42 0.00 0.00 52.86 54.78 1baw s ASN 33 Cb -0.16 -2.53 0.00 0.00 -1.45 0.00 0.00 41.25 37.11 1baw s ASN 33 CO 0.02 -1.48 0.00 -3.20 -3.72 0.00 0.00 177.10 168.72 1baw n ASN 34 N 9.37 0.00 -4.49 -4.21 5.15 -0.90 -1.44 115.26 118.74 1baw n ASN 34 Ca 0.21 0.00 -0.26 0.00 -0.60 0.00 0.00 54.58 53.93 1baw n ASN 34 Cb 0.45 0.00 -0.10 0.00 -0.53 0.00 0.00 39.78 39.60 1baw n ASN 34 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 1baw s LYS 35 N 0.00 1.74 -1.15 1.20 -0.14 -1.09 -4.82 119.74 115.49 1baw s LYS 35 Ca 0.00 -1.49 -0.24 0.00 -1.36 0.00 0.00 55.97 52.88 1baw s LYS 35 Cb 0.00 -1.94 0.00 0.00 -1.68 0.00 0.00 37.83 34.21 1baw s LYS 35 CO 0.00 0.40 0.77 1.28 -0.76 0.00 0.00 175.35 177.04 1baw n LEU 36 N -0.02 -2.34 -4.68 3.17 4.77 -1.26 -4.36 117.00 112.28 1baw n LEU 36 Ca -0.10 -1.07 -0.29 0.00 -0.03 0.00 0.00 56.01 54.51 1baw n LEU 36 Cb 0.57 -2.24 0.17 0.00 -2.33 0.00 0.00 43.42 39.59 1baw n LEU 36 CO 0.33 0.53 0.64 -2.84 -1.33 0.00 0.00 177.39 174.73 1baw s PRO 37 N -6.25 0.68 0.73 3.23 0.02 -1.26 -4.81 135.00 127.35 1baw s PRO 37 Ca 0.48 0.72 -0.09 0.00 0.02 0.00 0.00 61.00 62.13 1baw s PRO 37 Cb -0.19 -1.75 0.06 0.00 0.02 0.00 0.00 34.50 32.64 1baw s PRO 37 CO 0.88 -2.61 1.07 -1.25 -0.33 0.00 0.00 177.00 174.77 1baw s PRO 38 N -4.89 2.22 0.03 5.54 0.04 -1.26 -5.08 135.00 131.60 1baw s PRO 38 Ca 0.65 -0.03 -0.08 0.00 0.04 0.00 0.00 61.00 61.57 1baw s PRO 38 Cb -0.19 -2.08 0.00 0.00 0.04 0.00 0.00 34.50 32.27 1baw s PRO 38 CO 0.58 -1.31 0.16 -1.01 0.04 0.00 0.00 177.00 175.46 1baw s HIS 39 N -3.36 0.08 0.10 0.56 3.76 -1.10 -4.85 115.29 110.48 1baw s HIS 39 Ca 0.60 -0.27 -0.08 0.00 -0.15 0.00 0.00 55.06 55.16 1baw s HIS 39 Cb -0.11 -0.05 -0.01 0.00 1.11 0.00 0.00 32.58 33.52 1baw s HIS 39 CO 0.47 -0.38 0.19 0.54 -0.85 0.00 0.00 174.74 174.71 1baw s ASN 40 N -1.90 0.14 -0.29 1.40 4.22 -1.26 -1.16 114.94 116.08 1baw s ASN 40 Ca -0.08 -0.74 -0.06 0.00 -2.14 0.00 0.00 52.86 49.84 1baw s ASN 40 Cb -0.03 0.35 0.01 0.00 1.28 0.00 0.00 41.25 42.86 1baw s ASN 40 CO -0.02 -0.75 0.06 -0.63 -2.04 0.00 0.00 177.10 173.72 1baw s ILE 41 N -3.89 3.81 -0.11 0.54 1.09 -1.03 -3.80 121.20 117.81 1baw s ILE 41 Ca 0.08 -0.77 0.04 0.00 -1.10 0.00 0.00 60.65 58.90 1baw s ILE 41 Cb 0.05 -2.97 0.00 0.00 -1.06 0.00 0.00 42.46 38.48 1baw s ILE 41 CO -0.08 0.08 -0.23 -0.76 -0.10 0.00 0.00 174.94 173.85 1baw s LEU 42 N 1.47 2.06 -0.18 2.97 1.43 -0.19 0.75 118.68 126.99 1baw s LEU 42 Ca 0.02 -0.55 -0.03 0.00 -1.03 0.00 0.00 54.13 52.54 1baw s LEU 42 Cb -0.17 -1.38 -0.01 0.00 0.03 0.00 0.00 46.19 44.65 1baw s LEU 42 CO 0.02 0.13 -0.06 -0.36 0.23 0.00 0.00 176.35 176.30 1baw s PHE 43 N 0.48 2.94 0.42 0.29 0.40 -1.26 -1.26 117.98 119.98 1baw s PHE 43 Ca -0.16 -0.70 -0.19 0.00 -0.60 0.00 0.00 56.93 55.28 1baw s PHE 43 Cb -0.17 -2.00 -0.10 0.00 0.51 0.00 0.00 43.02 41.25 1baw s PHE 43 CO 0.06 -0.34 0.91 0.34 0.70 0.00 0.00 175.22 176.89 1baw s ASP 44 N 0.92 6.87 0.49 1.36 2.15 -1.26 -4.66 116.67 122.54 1baw s ASP 44 Ca -0.01 1.60 0.24 0.00 0.43 0.00 0.00 52.55 54.81 1baw s ASP 44 Cb -0.15 -2.50 1.30 0.00 -0.30 0.00 0.00 42.92 41.27 1baw s ASP 44 CO 0.01 -0.36 1.92 -2.24 -0.17 0.00 0.00 175.17 174.33 1baw h ASP 45 N 1.86 0.15 -0.28 -0.34 2.03 -1.91 -0.85 116.42 117.09 1baw h ASP 45 Ca -0.49 0.01 0.00 0.00 -0.73 0.00 0.00 57.03 55.83 1baw h ASP 45 Cb 1.18 -0.02 0.00 0.00 -0.83 0.00 0.00 39.33 39.66 1baw h ASP 45 CO 0.62 0.07 0.00 0.29 -1.03 0.00 0.00 179.24 179.19 1baw n LYS 46 N -4.39 2.27 -0.29 4.15 5.02 -1.26 -3.32 118.16 120.34 1baw n LYS 46 Ca 0.15 -1.90 0.10 0.00 -2.02 0.00 0.00 58.31 54.64 1baw n LYS 46 Cb 0.72 -1.48 0.26 0.00 -0.02 0.00 0.00 35.03 34.52 1baw n LYS 46 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92 1baw n GLN 47 N 1.14 2.70 -4.41 1.97 1.13 -0.32 -4.81 117.38 114.77 1baw n GLN 47 Ca 0.18 -2.43 -0.25 0.00 -1.94 0.00 0.00 57.00 52.56 1baw n GLN 47 Cb 0.53 -1.47 -0.11 0.00 0.11 0.00 0.00 30.24 29.29 1baw n GLN 47 CO 0.00 0.00 0.00 0.14 -1.44 0.00 0.00 177.06 175.76 1baw s VAL 48 N -1.05 2.24 -0.02 5.09 -7.23 -1.24 -1.96 120.40 116.23 1baw s VAL 48 Ca 0.40 -2.08 -0.37 0.00 -1.81 0.00 0.00 61.98 58.13 1baw s VAL 48 Cb 0.21 -2.09 -0.15 0.00 0.56 0.00 0.00 36.38 34.91 1baw s VAL 48 CO 0.28 -0.22 1.57 -2.65 -0.31 0.00 0.00 175.10 173.77 1baw n PRO 49 N 0.10 1.52 -0.99 4.82 -0.02 -1.26 -1.09 135.00 138.08 1baw n PRO 49 Ca -0.11 0.55 0.00 0.00 -2.02 0.00 0.00 63.50 61.92 1baw n PRO 49 Cb 0.57 -2.26 0.00 0.00 -0.02 0.00 0.00 33.50 31.79 1baw n PRO 49 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1baw n GLY 50 N 3.41 0.89 3.17 -1.23 0.00 -1.26 -3.84 105.19 106.33 1baw n GLY 50 Ca 0.21 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.00 1baw n GLY 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1baw n ALA 51 N 1.00 -1.02 -2.49 4.61 0.00 -0.25 -4.91 120.51 117.44 1baw n ALA 51 Ca 0.00 0.23 -0.43 0.00 0.00 0.00 0.00 53.44 53.24 1baw n ALA 51 Cb 0.00 -3.61 -0.02 0.00 0.00 0.00 0.00 19.45 15.82 1baw n ALA 51 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1baw s SER 52 N -2.74 6.57 0.28 0.00 0.15 -1.21 -4.65 113.70 112.10 1baw s SER 52 Ca 0.35 0.75 0.03 0.00 0.70 0.00 0.00 55.95 57.79 1baw s SER 52 Cb -0.17 -2.54 0.41 0.00 -1.71 0.00 0.00 66.02 62.01 1baw s SER 52 CO 0.43 -1.25 1.71 0.50 1.20 0.00 0.00 173.24 175.83 1baw h LYS 53 N 9.61 0.42 -0.78 5.44 3.64 -1.91 -1.77 116.57 131.22 1baw h LYS 53 Ca -0.25 -0.17 -0.03 0.00 -1.27 0.00 0.00 60.65 58.94 1baw h LYS 53 Cb 1.08 -0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 32.85 1baw h LYS 53 CO 1.09 0.68 0.38 1.49 -2.27 0.00 0.00 179.45 180.82 1baw h GLU 54 N 0.36 1.11 -0.14 1.90 4.81 -1.95 -1.27 114.58 119.40 1baw h GLU 54 Ca 0.05 -0.15 -0.12 0.00 -0.13 0.00 0.00 59.36 59.00 1baw h GLU 54 Cb 0.72 -0.20 0.00 0.00 0.63 0.00 0.00 28.75 29.90 1baw h GLU 54 CO 0.06 0.85 -0.39 1.25 -0.73 0.00 0.00 179.01 180.04 1baw h LEU 55 N 1.10 0.59 -0.74 1.64 5.85 -1.89 -3.08 115.31 118.79 1baw h LEU 55 Ca 0.27 -0.59 -0.01 0.00 0.84 0.00 0.00 57.88 58.39 1baw h LEU 55 Cb 0.10 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 40.92 1baw h LEU 55 CO -0.04 1.08 0.41 0.00 -0.34 0.00 0.00 178.44 179.55 1baw h ALA 56 N 0.53 0.95 -0.34 1.25 0.00 -1.11 -2.73 119.26 117.81 1baw h ALA 56 Ca -0.01 -0.11 -0.05 0.00 0.00 0.00 0.00 54.91 54.74 1baw h ALA 56 Cb 1.01 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.49 1baw h ALA 56 CO 0.09 0.45 -0.01 -0.44 0.00 0.00 0.00 179.25 179.34 1baw h ASP 57 N 1.02 0.50 0.28 0.00 3.32 -1.28 -1.37 116.42 118.89 1baw h ASP 57 Ca 0.26 -0.10 -0.15 0.00 0.02 0.00 0.00 57.03 57.06 1baw h ASP 57 Cb 0.03 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 39.44 1baw h ASP 57 CO -0.04 0.58 -0.59 0.11 -1.72 0.00 0.00 179.24 177.57 1baw h LYS 58 N 0.51 0.31 0.00 3.56 1.57 -1.40 -3.24 116.57 117.88 1baw h LYS 58 Ca 0.11 -0.21 -0.20 0.00 -1.87 0.00 0.00 60.65 58.47 1baw h LYS 58 Cb 0.35 0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.66 1baw h LYS 58 CO 0.01 0.81 -1.13 -0.07 -0.57 0.00 0.00 179.45 178.50 1baw h LEU 59 N 0.23 0.00 -9.24 2.94 3.38 -1.27 -3.46 115.31 107.89 1baw h LEU 59 Ca -0.00 0.00 -0.55 0.00 0.09 0.00 0.00 57.88 57.42 1baw h LEU 59 Cb 1.10 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.84 1baw h LEU 59 CO 0.10 0.85 1.07 -0.44 0.09 0.00 0.00 178.44 180.10 1baw s SER 60 N -6.39 6.69 -1.09 -0.43 0.01 -0.54 -4.90 113.70 107.06 1baw s SER 60 Ca -0.00 2.15 -0.11 0.00 1.31 0.00 0.00 55.95 59.30 1baw s SER 60 Cb 0.09 -2.53 0.24 0.00 0.21 0.00 0.00 66.02 64.03 1baw s SER 60 CO 0.81 -0.92 1.13 -2.28 0.41 0.00 0.00 173.24 172.38 1baw s HIS 61 N 4.03 4.02 0.19 2.43 2.46 0.23 -4.88 115.29 123.77 1baw s HIS 61 Ca 0.71 -2.45 -0.11 0.00 0.47 0.00 0.00 55.06 53.68 1baw s HIS 61 Cb -0.32 -3.94 0.21 0.00 -0.13 0.00 0.00 32.58 28.40 1baw s HIS 61 CO 0.28 -1.06 1.77 1.03 -2.47 0.00 0.00 174.74 174.28 1baw h SER 62 N 6.99 0.31 -3.98 9.88 0.87 -1.93 -2.73 113.55 122.96 1baw h SER 62 Ca 0.19 0.05 -0.54 0.00 -1.23 0.00 0.00 61.79 60.27 1baw h SER 62 Cb 0.90 0.00 0.11 0.00 -0.44 0.00 0.00 62.40 62.97 1baw h SER 62 CO 1.03 0.20 0.66 -1.10 -0.53 0.00 0.00 176.83 177.09 1baw s GLN 63 N -6.11 3.73 0.19 2.24 -0.21 -1.26 -4.87 119.66 113.36 1baw s GLN 63 Ca -0.13 2.31 -0.30 0.00 0.02 0.00 0.00 55.36 57.26 1baw s GLN 63 Cb 0.15 -2.65 -0.08 0.00 1.00 0.00 0.00 33.01 31.44 1baw s GLN 63 CO 0.74 -0.75 1.04 -0.51 -2.12 0.00 0.00 175.29 173.69 1baw s LEU 64 N -2.71 4.53 -0.20 2.90 1.43 -1.26 -4.66 118.68 118.70 1baw s LEU 64 Ca 0.61 2.02 -0.06 0.00 -1.03 0.00 0.00 54.13 55.67 1baw s LEU 64 Cb -0.41 -3.60 -0.03 0.00 0.03 0.00 0.00 46.19 42.17 1baw s LEU 64 CO 0.53 -0.11 0.02 -0.04 0.23 0.00 0.00 176.35 176.99 1baw s MET 65 N -0.56 3.69 -0.17 1.70 -1.94 -0.31 -4.94 119.30 116.77 1baw s MET 65 Ca 0.47 -0.48 -0.05 0.00 -1.71 0.00 0.00 55.69 53.92 1baw s MET 65 Cb -0.28 -3.14 -0.09 0.00 2.01 0.00 0.00 34.83 33.34 1baw s MET 65 CO 0.34 0.03 -0.20 1.19 -0.01 0.00 0.00 175.02 176.37 1baw n PHE 66 N 4.21 0.00 -2.63 -0.03 3.01 -1.26 -2.70 117.46 118.07 1baw n PHE 66 Ca -0.17 0.00 -0.41 0.00 1.01 0.00 0.00 57.45 57.88 1baw n PHE 66 Cb 0.52 -0.64 -0.05 0.00 -0.01 0.00 0.00 39.48 39.30 1baw n PHE 66 CO 0.00 0.00 0.00 -1.54 1.01 0.00 0.00 176.76 176.23 1baw s SER 67 N -6.20 7.42 0.32 4.37 1.04 -1.26 -4.76 113.70 114.63 1baw s SER 67 Ca -0.24 1.99 -0.29 0.00 0.48 0.00 0.00 55.95 57.89 1baw s SER 67 Cb 0.08 -2.60 -0.11 0.00 0.10 0.00 0.00 66.02 63.49 1baw s SER 67 CO 0.34 -0.08 1.47 -2.84 0.98 0.00 0.00 173.24 173.11 1baw s PRO 68 N -0.58 4.20 0.00 4.02 0.02 -1.26 -2.74 135.00 138.66 1baw s PRO 68 Ca 0.46 2.44 0.00 0.00 0.02 0.00 0.00 61.00 63.92 1baw s PRO 68 Cb -0.27 -3.03 0.00 0.00 0.02 0.00 0.00 34.50 31.21 1baw s PRO 68 CO 0.33 -0.47 0.00 0.41 -0.33 0.00 0.00 177.00 176.95 1baw n GLY 69 N 1.37 2.64 3.67 0.52 0.00 -0.52 -4.98 105.19 107.88 1baw n GLY 69 Ca 0.04 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.60 1baw n GLY 69 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1baw n GLU 70 N -0.48 2.09 -4.46 1.61 1.02 -1.11 -4.65 120.64 114.66 1baw n GLU 70 Ca 0.00 0.75 -0.23 0.00 -0.02 0.00 0.00 57.16 57.67 1baw n GLU 70 Cb 0.00 -2.50 -0.10 0.00 -0.02 0.00 0.00 31.44 28.82 1baw n GLU 70 CO 0.00 0.00 0.00 -1.54 1.18 0.00 0.00 177.13 176.77 1baw s SER 71 N 0.79 3.09 -0.13 1.62 1.04 -1.26 -1.33 113.70 117.52 1baw s SER 71 Ca 0.77 -1.16 -0.05 0.00 0.48 0.00 0.00 55.95 55.99 1baw s SER 71 Cb -0.69 -0.23 0.07 0.00 0.10 0.00 0.00 66.02 65.27 1baw s SER 71 CO 0.40 -0.26 0.26 -0.47 0.98 0.00 0.00 173.24 174.16 1baw s TYR 72 N -2.85 -0.42 0.10 5.02 5.04 -0.82 -4.98 117.35 118.44 1baw s TYR 72 Ca 0.30 0.95 0.07 0.00 -2.44 0.00 0.00 57.07 55.94 1baw s TYR 72 Cb 0.02 -0.05 -0.04 0.00 0.35 0.00 0.00 41.96 42.25 1baw s TYR 72 CO 0.13 -0.36 -0.07 -1.21 -1.34 0.00 0.00 175.55 172.69 1baw s GLU 73 N 2.42 2.23 -0.18 4.97 2.02 -1.26 -1.38 118.70 127.51 1baw s GLU 73 Ca 0.02 -0.99 -0.05 0.00 0.02 0.00 0.00 54.97 53.97 1baw s GLU 73 Cb -0.12 -2.36 0.07 0.00 0.10 0.00 0.00 34.13 31.82 1baw s GLU 73 CO -0.09 0.51 0.11 0.42 0.02 0.00 0.00 175.26 176.23 1baw s ILE 74 N -1.26 -0.12 -0.45 -1.63 1.01 -0.88 -4.98 121.20 112.90 1baw s ILE 74 Ca 0.23 -0.19 -0.22 0.00 0.00 0.00 0.00 60.65 60.47 1baw s ILE 74 Cb -0.11 -0.61 0.03 0.00 0.01 0.00 0.00 42.46 41.78 1baw s ILE 74 CO 0.15 -0.30 0.71 0.42 0.00 0.00 0.00 174.94 175.92 1baw s THR 75 N 2.16 4.74 -1.18 2.92 -4.23 -1.26 -1.72 115.64 117.07 1baw s THR 75 Ca 0.03 0.20 -0.21 0.00 -1.18 0.00 0.00 61.69 60.53 1baw s THR 75 Cb -0.16 -4.27 -0.01 0.00 1.34 0.00 0.00 72.50 69.40 1baw s THR 75 CO -0.11 -0.68 1.81 -0.36 -0.54 0.00 0.00 174.62 174.74 1baw s PHE 76 N 3.03 2.31 0.55 3.99 0.40 0.17 -4.92 117.98 123.51 1baw s PHE 76 Ca 0.25 -0.45 -0.09 0.00 -0.60 0.00 0.00 56.93 56.04 1baw s PHE 76 Cb -0.14 -4.36 0.13 0.00 0.51 0.00 0.00 43.02 39.16 1baw s PHE 76 CO 0.20 -1.56 0.63 -1.13 0.70 0.00 0.00 175.22 174.05 1baw n SER 77 N 11.51 -0.62 0.29 1.36 3.41 -1.26 0.89 113.62 129.20 1baw n SER 77 Ca 0.45 -1.08 0.17 0.00 -0.26 0.00 0.00 58.87 58.15 1baw n SER 77 Cb 0.47 -0.51 0.87 0.00 -0.26 0.00 0.00 64.21 64.78 1baw n SER 77 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 1baw h SER 78 N -1.30 0.00 1.02 4.04 4.64 -1.96 -2.27 113.55 117.72 1baw h SER 78 Ca -0.21 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.11 1baw h SER 78 Cb 0.62 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.71 1baw h SER 78 CO 0.15 0.05 0.00 0.44 -0.87 0.00 0.00 176.83 176.60 1baw h ASP 79 N 0.00 0.00 -3.40 4.97 3.32 -1.97 -3.43 116.42 115.91 1baw h ASP 79 Ca -0.00 0.00 -0.59 0.00 0.02 0.00 0.00 57.03 56.46 1baw h ASP 79 Cb 0.25 0.00 -0.10 0.00 0.22 0.00 0.00 39.33 39.71 1baw h ASP 79 CO 0.01 0.00 -0.16 -0.36 -1.72 0.00 0.00 179.24 177.01 1baw s PHE 80 N -3.53 3.43 0.77 4.55 0.08 -0.86 -5.07 117.98 117.35 1baw s PHE 80 Ca 0.03 0.74 -0.12 0.00 0.12 0.00 0.00 56.93 57.70 1baw s PHE 80 Cb 0.09 -2.54 0.06 0.00 -0.57 0.00 0.00 43.02 40.05 1baw s PHE 80 CO 0.51 0.06 1.12 -2.14 -0.10 0.00 0.00 175.22 174.68 1baw s PRO 81 N 1.04 2.10 0.22 0.24 0.02 -1.26 -4.88 135.00 132.49 1baw s PRO 81 Ca 0.22 1.39 -0.18 0.00 0.02 0.00 0.00 61.00 62.45 1baw s PRO 81 Cb -0.15 -1.86 -0.08 0.00 0.02 0.00 0.00 34.50 32.43 1baw s PRO 81 CO 0.09 -1.79 0.69 0.00 -0.33 0.00 0.00 177.00 175.65 1baw s ALA 82 N -2.58 3.44 0.00 -1.55 0.00 -1.26 -4.89 121.76 114.90 1baw s ALA 82 Ca 0.66 0.07 0.00 0.00 0.00 0.00 0.00 51.96 52.69 1baw s ALA 82 Cb -0.21 -2.74 0.00 0.00 0.00 0.00 0.00 23.12 20.17 1baw s ALA 82 CO 0.51 0.36 0.00 0.41 0.00 0.00 0.00 175.76 177.04 1baw n GLY 83 N 0.54 0.52 3.81 0.00 0.00 -0.64 -4.85 105.19 104.57 1baw n GLY 83 Ca -0.02 -1.82 -0.38 0.00 0.00 0.00 0.00 46.02 43.80 1baw n GLY 83 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1baw s THR 84 N -1.81 4.99 -0.29 2.61 -4.23 -1.26 -1.04 115.64 114.61 1baw s THR 84 Ca 0.00 0.94 0.02 0.00 -1.18 0.00 0.00 61.69 61.47 1baw s THR 84 Cb 0.00 -3.77 0.07 0.00 1.34 0.00 0.00 72.50 70.14 1baw s THR 84 CO 0.00 0.54 -0.06 -0.31 -0.54 0.00 0.00 174.62 174.25 1baw s TYR 85 N -0.82 3.38 -0.14 3.99 1.51 0.26 -4.11 117.35 121.42 1baw s TYR 85 Ca 0.25 -2.41 -0.15 0.00 -1.01 0.00 0.00 57.07 53.76 1baw s TYR 85 Cb -0.17 -2.19 -0.05 0.00 -0.11 0.00 0.00 41.96 39.45 1baw s TYR 85 CO 0.14 -0.89 0.33 0.99 -1.11 0.00 0.00 175.55 175.02 1baw s THR 86 N 1.08 5.27 0.28 -0.71 2.01 -0.83 -0.45 115.64 122.29 1baw s THR 86 Ca -0.04 0.64 0.02 0.00 0.31 0.00 0.00 61.69 62.62 1baw s THR 86 Cb -0.20 -3.67 -0.06 0.00 0.01 0.00 0.00 72.50 68.59 1baw s THR 86 CO -0.05 0.39 0.07 -0.72 -0.69 0.00 0.00 174.62 173.63 1baw s TYR 87 N 0.36 1.69 0.24 4.92 1.13 -0.96 -4.27 117.35 120.46 1baw s TYR 87 Ca 0.19 -1.07 -0.15 0.00 -1.41 0.00 0.00 57.07 54.62 1baw s TYR 87 Cb -0.14 -1.04 0.01 0.00 -1.10 0.00 0.00 41.96 39.70 1baw s TYR 87 CO 0.06 -0.18 0.53 1.52 -2.51 0.00 0.00 175.55 174.96 1baw s TYR 88 N -3.56 0.15 -0.26 -3.49 1.13 -0.39 -0.78 117.35 110.16 1baw s TYR 88 Ca 0.36 -0.53 -0.07 0.00 -1.41 0.00 0.00 57.07 55.42 1baw s TYR 88 Cb 0.08 0.33 -0.02 0.00 -1.10 0.00 0.00 41.96 41.25 1baw s TYR 88 CO 0.14 -1.01 0.07 0.00 -2.51 0.00 0.00 175.55 172.23 1baw h ALA 90 N 8.23 0.05 0.00 0.00 0.00 -1.91 -1.16 119.26 124.47 1baw h ALA 90 Ca -0.37 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 54.45 1baw h ALA 90 Cb 1.16 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.94 1baw h ALA 90 CO 0.59 -0.37 -0.02 -1.00 0.00 0.00 0.00 179.25 178.44 1baw h PRO 91 N -0.10 0.00 -0.16 0.00 0.13 -1.94 -3.04 132.00 126.89 1baw h PRO 91 Ca 0.01 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 65.01 1baw h PRO 91 Cb 0.16 0.00 -0.12 0.00 0.13 0.00 0.00 31.00 31.17 1baw h PRO 91 CO -0.00 0.02 -0.61 0.72 -0.23 0.00 0.00 178.00 177.90 1baw n HIS 92 N -3.17 0.60 -0.12 1.56 8.25 -1.06 -4.75 115.22 116.54 1baw n HIS 92 Ca -0.01 -1.60 -0.13 0.00 -0.26 0.00 0.00 57.72 55.72 1baw n HIS 92 Cb 0.22 -0.26 -0.03 0.00 1.12 0.00 0.00 29.99 31.04 1baw n HIS 92 CO 0.00 0.00 0.00 -0.09 0.64 0.00 0.00 176.34 176.89 1baw h ARG 93 N 1.28 0.86 0.00 -0.41 2.43 -1.09 -2.68 114.38 114.77 1baw h ARG 93 Ca 0.06 -0.43 -0.02 0.00 -0.81 0.00 0.00 59.98 58.77 1baw h ARG 93 Cb 1.17 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.73 1baw h ARG 93 CO 0.17 1.08 -0.11 0.78 -1.51 0.00 0.00 179.97 180.37 1baw h GLY 94 N 0.67 0.00 1.19 2.80 0.00 -1.85 -1.02 103.07 104.86 1baw h GLY 94 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.40 1baw h GLY 94 CO 0.08 0.00 -0.04 0.00 0.00 0.00 0.00 176.54 176.58 1baw n ALA 95 N -2.27 2.62 -2.32 3.60 0.00 -1.07 -4.91 120.51 116.16 1baw n ALA 95 Ca -0.02 -0.20 -0.02 0.00 0.00 0.00 0.00 53.44 53.20 1baw n ALA 95 Cb 0.24 -1.43 0.00 0.00 0.00 0.00 0.00 19.45 18.26 1baw n ALA 95 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1baw n GLY 96 N 1.23 0.55 3.53 0.00 0.00 -0.39 -4.95 105.19 105.16 1baw n GLY 96 Ca 0.16 -0.70 -0.43 0.00 0.00 0.00 0.00 46.02 45.05 1baw n GLY 96 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1baw n MET 97 N -1.05 3.25 -4.37 1.61 0.00 -1.03 -4.92 117.12 110.60 1baw n MET 97 Ca -0.01 -3.43 -0.28 0.00 -0.00 0.00 0.00 57.70 53.97 1baw n MET 97 Cb 0.51 -3.36 -0.12 0.00 0.00 0.00 0.00 33.22 30.25 1baw n MET 97 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 175.97 176.05 1baw s VAL 98 N 3.41 2.51 0.32 1.12 1.01 -1.26 -2.39 120.40 125.13 1baw s VAL 98 Ca 0.51 -1.75 0.03 0.00 0.00 0.00 0.00 61.98 60.77 1baw s VAL 98 Cb 0.02 -2.16 -0.04 0.00 0.00 0.00 0.00 36.38 34.21 1baw s VAL 98 CO 0.05 0.03 0.14 -0.83 0.00 0.00 0.00 175.10 174.50 1baw s GLY 99 N -2.29 2.12 -0.24 4.51 0.00 0.04 -4.63 107.32 106.83 1baw s GLY 99 Ca 0.18 -1.72 -0.13 0.00 0.00 0.00 0.00 44.72 43.05 1baw s GLY 99 CO 0.09 -1.64 0.58 1.25 0.00 0.00 0.00 173.10 173.38 1baw s LYS 100 N -3.82 0.57 -0.15 2.90 2.20 0.08 -2.26 119.74 119.27 1baw s LYS 100 Ca 0.34 1.11 0.02 0.00 -0.36 0.00 0.00 55.97 57.08 1baw s LYS 100 Cb 0.05 0.19 0.01 0.00 -1.51 0.00 0.00 37.83 36.57 1baw s LYS 100 CO 0.17 -0.17 -0.21 0.42 -0.36 0.00 0.00 175.35 175.20 1baw s ILE 101 N 1.79 2.11 -0.28 5.43 1.01 0.40 -1.63 121.20 130.04 1baw s ILE 101 Ca -0.09 -0.96 -0.05 0.00 0.00 0.00 0.00 60.65 59.55 1baw s ILE 101 Cb -0.07 -1.85 0.01 0.00 0.01 0.00 0.00 42.46 40.56 1baw s ILE 101 CO -0.17 0.55 0.04 -0.89 0.00 0.00 0.00 174.94 174.47 1baw s THR 102 N 0.88 3.69 -0.37 2.92 2.01 0.02 0.91 115.64 125.70 1baw s THR 102 Ca -0.05 -0.78 -0.16 0.00 0.31 0.00 0.00 61.69 61.01 1baw s THR 102 Cb -0.15 -2.90 -0.00 0.00 0.01 0.00 0.00 72.50 69.46 1baw s THR 102 CO -0.03 0.11 0.41 -0.69 -0.69 0.00 0.00 174.62 173.72 1baw s VAL 103 N 1.45 5.12 0.10 3.82 1.01 -0.21 -0.27 120.40 131.43 1baw s VAL 103 Ca 0.02 -0.02 -0.23 0.00 0.00 0.00 0.00 61.98 61.75 1baw s VAL 103 Cb -0.17 -3.91 -0.07 0.00 0.00 0.00 0.00 36.38 32.24 1baw s VAL 103 CO 0.01 -0.21 0.71 -1.61 0.00 0.00 0.00 175.10 174.00 1baw s GLU 104 N 2.11 4.44 0.00 2.72 2.02 -0.26 -1.63 118.70 128.11 1baw s GLU 104 Ca 0.13 1.00 0.00 0.00 0.02 0.00 0.00 54.97 56.12 1baw s GLU 104 Cb -0.16 -3.29 0.00 0.00 0.10 0.00 0.00 34.13 30.78 1baw s GLU 104 CO 0.12 0.50 0.00 0.41 0.02 0.00 0.00 175.26 176.32