#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 0.78 -0.22 2.62 2.01 -1.26 0.98 115.64 120.54 1baw s THR 2 Ca 0.00 -0.64 -0.14 0.00 0.31 0.00 0.00 61.69 61.22 1baw s THR 2 Cb 0.00 -1.17 -0.04 0.00 0.01 0.00 0.00 72.50 71.30 1baw s THR 2 CO 0.00 -0.11 0.33 -0.36 -0.69 0.00 0.00 174.62 173.79 1baw s PHE 3 N 1.75 3.34 -0.17 4.92 0.40 0.30 -4.95 117.98 123.56 1baw s PHE 3 Ca -0.01 0.48 -0.15 0.00 -0.60 0.00 0.00 56.93 56.65 1baw s PHE 3 Cb -0.17 -2.47 -0.04 0.00 0.51 0.00 0.00 43.02 40.85 1baw s PHE 3 CO -0.07 -0.03 0.34 0.99 0.70 0.00 0.00 175.22 177.15 1baw s THR 4 N 1.38 5.26 -0.18 0.64 2.01 -1.26 0.07 115.64 123.56 1baw s THR 4 Ca 0.15 0.62 0.01 0.00 0.31 0.00 0.00 61.69 62.78 1baw s THR 4 Cb -0.15 -3.68 0.01 0.00 0.01 0.00 0.00 72.50 68.70 1baw s THR 4 CO 0.07 0.33 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.46 1baw s VAL 5 N 0.80 2.22 -0.15 3.82 1.01 0.16 -4.45 120.40 123.81 1baw s VAL 5 Ca 0.18 -0.89 -0.20 0.00 0.00 0.00 0.00 61.98 61.06 1baw s VAL 5 Cb -0.14 -1.94 -0.03 0.00 0.00 0.00 0.00 36.38 34.27 1baw s VAL 5 CO 0.06 0.53 0.58 -0.54 0.00 0.00 0.00 175.10 175.73 1baw s LYS 6 N 1.21 4.29 -0.77 2.72 1.02 0.30 -1.06 119.74 127.44 1baw s LYS 6 Ca 0.03 0.59 -0.23 0.00 0.02 0.00 0.00 55.97 56.37 1baw s LYS 6 Cb -0.14 -3.51 0.07 0.00 -0.52 0.00 0.00 37.83 33.73 1baw s LYS 6 CO -0.10 -0.05 1.13 -1.64 -0.92 0.00 0.00 175.35 173.77 1baw s MET 7 N 1.29 3.28 0.00 1.68 -1.94 -0.28 -0.86 119.30 122.47 1baw s MET 7 Ca 0.29 -0.91 0.00 0.00 -1.71 0.00 0.00 55.69 53.36 1baw s MET 7 Cb -0.16 -4.49 0.00 0.00 2.01 0.00 0.00 34.83 32.19 1baw s MET 7 CO 0.12 -1.94 0.00 0.41 -0.01 0.00 0.00 175.02 173.60 1baw n GLY 8 N 5.58 1.22 3.74 -0.03 0.00 0.11 -2.11 105.19 113.70 1baw n GLY 8 Ca 0.08 -1.02 -0.31 0.00 0.00 0.00 0.00 46.02 44.77 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 1.99 0.40 4.61 0.00 -0.64 -3.62 121.76 124.51 1baw s ALA 9 Ca 0.00 0.38 0.11 0.00 0.00 0.00 0.00 51.96 52.45 1baw s ALA 9 Cb 0.00 -3.33 0.84 0.00 0.00 0.00 0.00 23.12 20.63 1baw s ALA 9 CO 0.00 -2.10 1.94 -0.44 0.00 0.00 0.00 175.76 175.16 1baw h ASP 10 N -1.37 0.18 0.07 0.00 3.32 -1.97 -1.58 116.42 115.08 1baw h ASP 10 Ca -0.43 -0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.58 1baw h ASP 10 Cb 1.24 -0.05 0.00 0.00 0.22 0.00 0.00 39.33 40.75 1baw h ASP 10 CO 0.48 0.33 0.00 -1.54 -1.72 0.00 0.00 179.24 176.79 1baw n SER 11 N -4.30 0.00 0.00 6.45 3.41 -1.26 -4.83 113.62 113.09 1baw n SER 11 Ca -0.01 -0.39 0.00 0.00 -0.26 0.00 0.00 58.87 58.21 1baw n SER 11 Cb 0.25 -0.07 0.00 0.00 -0.26 0.00 0.00 64.21 64.13 1baw n SER 11 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1baw n GLY 12 N 0.07 0.51 3.88 5.00 0.00 -0.59 -5.06 105.19 109.00 1baw n GLY 12 Ca 0.12 -0.89 -0.35 0.00 0.00 0.00 0.00 46.02 44.90 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 4.37 -1.33 0.99 1.43 -1.25 -4.93 118.68 117.96 1baw s LEU 13 Ca 0.00 0.63 -0.17 0.00 -1.03 0.00 0.00 54.13 53.56 1baw s LEU 13 Cb 0.00 -2.73 0.07 0.00 0.03 0.00 0.00 46.19 43.56 1baw s LEU 13 CO 0.00 0.24 1.83 0.18 0.23 0.00 0.00 176.35 178.83 1baw n LEU 14 N 1.11 5.35 -4.13 1.79 4.77 -1.26 -1.62 117.00 123.01 1baw n LEU 14 Ca -0.11 -3.98 -0.12 0.00 -0.03 0.00 0.00 56.01 51.77 1baw n LEU 14 Cb 0.53 -1.73 -0.08 0.00 -2.33 0.00 0.00 43.42 39.81 1baw n LEU 14 CO 0.41 0.37 -0.06 -1.10 -1.33 0.00 0.00 177.39 175.68 1baw s GLN 15 N 3.92 1.41 -0.21 3.23 -0.21 -1.26 -4.16 119.66 122.37 1baw s GLN 15 Ca 0.52 -1.54 -0.07 0.00 0.02 0.00 0.00 55.36 54.29 1baw s GLN 15 Cb 0.06 0.35 -0.04 0.00 1.00 0.00 0.00 33.01 34.39 1baw s GLN 15 CO 0.04 -0.52 0.07 -0.06 -2.12 0.00 0.00 175.29 172.70 1baw s PHE 16 N -3.98 3.16 -0.33 0.91 0.08 -1.26 0.10 117.98 116.66 1baw s PHE 16 Ca 0.33 -0.15 -0.01 0.00 0.12 0.00 0.00 56.93 57.22 1baw s PHE 16 Cb 0.04 -2.15 0.08 0.00 -0.57 0.00 0.00 43.02 40.41 1baw s PHE 16 CO 0.13 -0.09 0.06 -2.00 -0.10 0.00 0.00 175.22 173.22 1baw s GLU 17 N 0.96 2.15 0.50 0.44 2.12 -0.04 -1.19 118.70 123.65 1baw s GLU 17 Ca 0.04 -1.52 -0.12 0.00 0.36 0.00 0.00 54.97 53.72 1baw s GLU 17 Cb -0.14 -3.28 -0.06 0.00 0.26 0.00 0.00 34.13 30.91 1baw s GLU 17 CO 0.03 -0.79 0.91 -2.14 -0.54 0.00 0.00 175.26 172.73 1baw s PRO 18 N 1.16 3.78 0.06 4.30 0.02 -1.26 -0.54 135.00 142.51 1baw s PRO 18 Ca 0.01 0.69 -0.15 0.00 0.02 0.00 0.00 61.00 61.57 1baw s PRO 18 Cb -0.21 -2.22 -0.27 0.00 0.02 0.00 0.00 34.50 31.82 1baw s PRO 18 CO -0.03 -0.27 1.13 0.00 -0.33 0.00 0.00 177.00 177.50 1baw h ALA 19 N 0.66 0.04 -3.50 -1.55 0.00 -1.49 -3.44 119.26 109.97 1baw h ALA 19 Ca -0.46 -0.74 -0.67 0.00 0.00 0.00 0.00 54.91 53.04 1baw h ALA 19 Cb 1.19 0.09 -0.26 0.00 0.00 0.00 0.00 17.79 18.81 1baw h ALA 19 CO 0.62 0.67 -0.77 -0.80 0.00 0.00 0.00 179.25 178.98 1baw s ASN 20 N -7.36 4.02 -0.01 0.00 0.01 -1.26 -0.75 114.94 109.59 1baw s ASN 20 Ca -0.10 -0.29 0.00 0.00 -0.71 0.00 0.00 52.86 51.76 1baw s ASN 20 Cb 0.06 -1.42 0.01 0.00 0.41 0.00 0.00 41.25 40.31 1baw s ASN 20 CO 0.93 0.21 -0.00 -0.69 -1.51 0.00 0.00 177.10 176.04 1baw s VAL 21 N 0.08 0.06 -0.25 1.60 1.01 -0.65 -5.01 120.40 117.24 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 -0.01 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 0.00 175.10 174.34 1baw s THR 22 N 0.32 3.93 0.10 3.92 2.01 -1.26 -0.76 115.64 123.91 1baw s THR 22 Ca -0.03 -0.38 0.08 0.00 0.31 0.00 0.00 61.69 61.67 1baw s THR 22 Cb -0.04 -2.86 -0.04 0.00 0.01 0.00 0.00 72.50 69.56 1baw s THR 22 CO -0.01 0.32 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.40 1baw s VAL 23 N 1.55 3.03 0.19 3.82 1.01 0.60 -4.96 120.40 125.64 1baw s VAL 23 Ca 0.05 -1.38 0.05 0.00 0.00 0.00 0.00 61.98 60.71 1baw s VAL 23 Cb -0.15 -2.39 -0.04 0.00 0.00 0.00 0.00 36.38 33.80 1baw s VAL 23 CO 0.01 0.13 0.16 -1.00 0.00 0.00 0.00 175.10 174.41 1baw s HIS 24 N -1.15 3.17 0.17 5.22 3.76 -1.26 -1.19 115.29 124.01 1baw s HIS 24 Ca 0.19 -0.03 -0.33 0.00 -0.15 0.00 0.00 55.06 54.73 1baw s HIS 24 Cb -0.11 -1.50 -0.14 0.00 1.11 0.00 0.00 32.58 31.95 1baw s HIS 24 CO 0.11 0.52 1.56 -2.30 -0.85 0.00 0.00 174.74 173.78 1baw n PRO 25 N -0.58 2.17 0.00 8.40 -0.02 -1.26 -1.39 135.00 142.32 1baw n PRO 25 Ca -0.08 0.78 0.00 0.00 -2.02 0.00 0.00 63.50 62.18 1baw n PRO 25 Cb 0.55 -2.54 0.00 0.00 -0.02 0.00 0.00 33.50 31.49 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 3.28 2.84 3.74 -1.23 0.00 0.66 -4.99 105.19 109.48 1baw n GLY 26 Ca 0.16 -0.51 -0.36 0.00 0.00 0.00 0.00 46.02 45.32 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 0.28 4.64 0.13 1.61 1.11 -0.49 -4.57 116.67 119.39 1baw s ASP 27 Ca 0.00 2.44 0.07 0.00 0.18 0.00 0.00 52.55 55.25 1baw s ASP 27 Cb 0.00 -2.60 -0.04 0.00 1.07 0.00 0.00 42.92 41.35 1baw s ASP 27 CO 0.00 -1.97 -0.06 -0.89 1.18 0.00 0.00 175.17 173.43 1baw s THR 28 N -1.68 3.51 -0.18 -1.27 2.01 0.28 -2.15 115.64 116.15 1baw s THR 28 Ca 0.78 -1.34 0.01 0.00 0.31 0.00 0.00 61.69 61.45 1baw s THR 28 Cb -0.32 -2.70 0.02 0.00 0.01 0.00 0.00 72.50 69.52 1baw s THR 28 CO 0.40 0.02 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.47 1baw s VAL 29 N -1.44 1.96 -0.23 3.82 1.01 -0.80 -0.54 120.40 124.17 1baw s VAL 29 Ca 0.24 -0.91 -0.04 0.00 0.00 0.00 0.00 61.98 61.27 1baw s VAL 29 Cb -0.10 -1.80 -0.00 0.00 0.00 0.00 0.00 36.38 34.47 1baw s VAL 29 CO 0.16 0.49 -0.02 -0.75 0.00 0.00 0.00 175.10 174.98 1baw s LYS 30 N 1.32 3.30 -0.17 2.72 2.20 0.11 -2.06 119.74 127.16 1baw s LYS 30 Ca 0.04 -0.68 -0.15 0.00 -0.36 0.00 0.00 55.97 54.82 1baw s LYS 30 Cb -0.13 -3.07 -0.04 0.00 -1.51 0.00 0.00 37.83 33.07 1baw s LYS 30 CO -0.12 -0.25 0.34 -1.58 -0.36 0.00 0.00 175.35 173.38 1baw s TRP 31 N 1.47 3.43 -0.12 4.03 0.51 -0.45 0.38 118.94 128.19 1baw s TRP 31 Ca 0.05 0.62 0.03 0.00 -2.12 0.00 0.00 56.10 54.68 1baw s TRP 31 Cb -0.15 -2.42 0.01 0.00 -0.81 0.00 0.00 33.47 30.10 1baw s TRP 31 CO -0.02 0.14 -0.22 0.08 -0.51 0.00 0.00 176.95 176.42 1baw s VAL 32 N 0.77 2.02 -0.24 4.03 1.01 -0.23 -1.95 120.40 125.82 1baw s VAL 32 Ca 0.18 -0.97 -0.29 0.00 0.00 0.00 0.00 61.98 60.90 1baw s VAL 32 Cb -0.14 -1.78 -0.03 0.00 0.00 0.00 0.00 36.38 34.44 1baw s VAL 32 CO 0.06 0.55 1.76 0.21 0.00 0.00 0.00 175.10 177.68 1baw s ASN 33 N 0.67 6.13 0.00 3.32 2.47 -0.44 -1.12 114.94 125.97 1baw s ASN 33 Ca -0.11 1.62 0.00 0.00 0.42 0.00 0.00 52.86 54.79 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 -1.46 0.00 -3.20 -3.72 0.00 0.00 177.10 168.74 1baw n ASN 34 N 9.30 0.00 -4.48 -4.21 5.15 -0.90 -1.46 115.26 118.66 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 -0.11 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 1.73 -1.14 1.20 -0.14 -1.08 -4.82 119.74 115.50 1baw s LYS 35 Ca 0.00 -1.50 -0.23 0.00 -1.36 0.00 0.00 55.97 52.88 1baw s LYS 35 Cb 0.00 -1.93 0.00 0.00 -1.68 0.00 0.00 37.83 34.22 1baw s LYS 35 CO 0.00 0.39 0.77 1.28 -0.76 0.00 0.00 175.35 177.03 1baw n LEU 36 N -0.03 -2.39 -4.69 3.17 4.77 -1.26 -4.36 117.00 112.21 1baw n LEU 36 Ca -0.10 -1.06 -0.29 0.00 -0.03 0.00 0.00 56.01 54.53 1baw n LEU 36 Cb 0.57 -2.24 0.16 0.00 -2.33 0.00 0.00 43.42 39.58 1baw n LEU 36 CO 0.33 0.51 0.65 -2.84 -1.33 0.00 0.00 177.39 174.71 1baw s PRO 37 N -6.18 0.86 0.75 3.23 0.02 -1.26 -4.80 135.00 127.62 1baw s PRO 37 Ca 0.46 0.71 -0.10 0.00 0.02 0.00 0.00 61.00 62.09 1baw s PRO 37 Cb -0.18 -1.77 0.06 0.00 0.02 0.00 0.00 34.50 32.63 1baw s PRO 37 CO 0.88 -2.48 1.10 -1.25 -0.33 0.00 0.00 177.00 174.92 1baw s PRO 38 N -4.93 2.18 0.03 5.54 0.04 -1.26 -5.08 135.00 131.52 1baw s PRO 38 Ca 0.64 0.01 -0.08 0.00 0.04 0.00 0.00 61.00 61.62 1baw s PRO 38 Cb -0.18 -2.05 -0.00 0.00 0.04 0.00 0.00 34.50 32.31 1baw s PRO 38 CO 0.57 -1.38 0.16 -1.01 0.04 0.00 0.00 177.00 175.39 1baw s HIS 39 N -3.42 0.09 0.11 0.56 3.76 -1.08 -4.85 115.29 110.46 1baw s HIS 39 Ca 0.61 -0.31 -0.08 0.00 -0.15 0.00 0.00 55.06 55.12 1baw s HIS 39 Cb -0.11 -0.06 -0.01 0.00 1.11 0.00 0.00 32.58 33.51 1baw s HIS 39 CO 0.48 -0.39 0.20 0.54 -0.85 0.00 0.00 174.74 174.71 1baw s ASN 40 N -1.99 0.13 -0.30 1.40 4.22 -1.26 -1.14 114.94 116.00 1baw s ASN 40 Ca -0.06 -0.74 -0.06 0.00 -2.14 0.00 0.00 52.86 49.85 1baw s ASN 40 Cb -0.02 0.35 0.02 0.00 1.28 0.00 0.00 41.25 42.88 1baw s ASN 40 CO -0.03 -0.76 0.06 -0.63 -2.04 0.00 0.00 177.10 173.70 1baw s ILE 41 N -3.90 3.77 -0.11 0.54 1.09 -1.04 -3.82 121.20 117.74 1baw s ILE 41 Ca 0.09 -0.82 0.04 0.00 -1.10 0.00 0.00 60.65 58.85 1baw s ILE 41 Cb 0.05 -2.98 0.00 0.00 -1.06 0.00 0.00 42.46 38.47 1baw s ILE 41 CO -0.08 0.05 -0.23 -0.76 -0.10 0.00 0.00 174.94 173.82 1baw s LEU 42 N 1.46 2.08 -0.18 2.97 1.43 -0.24 0.67 118.68 126.87 1baw s LEU 42 Ca 0.01 -0.56 -0.03 0.00 -1.03 0.00 0.00 54.13 52.52 1baw s LEU 42 Cb -0.18 -1.41 -0.01 0.00 0.03 0.00 0.00 46.19 44.63 1baw s LEU 42 CO 0.02 0.14 -0.07 -0.36 0.23 0.00 0.00 176.35 176.31 1baw s PHE 43 N 0.44 2.92 0.41 0.29 0.40 -1.26 -1.30 117.98 119.88 1baw s PHE 43 Ca -0.16 -0.74 -0.20 0.00 -0.60 0.00 0.00 56.93 55.23 1baw s PHE 43 Cb -0.17 -2.00 -0.11 0.00 0.51 0.00 0.00 43.02 41.25 1baw s PHE 43 CO 0.07 -0.35 0.91 0.34 0.70 0.00 0.00 175.22 176.89 1baw s ASP 44 N 0.93 6.93 0.49 1.36 2.15 -1.26 -4.66 116.67 122.61 1baw s ASP 44 Ca -0.01 1.63 0.25 0.00 0.43 0.00 0.00 52.55 54.84 1baw s ASP 44 Cb -0.15 -2.51 1.30 0.00 -0.30 0.00 0.00 42.92 41.26 1baw s ASP 44 CO 0.00 -0.32 1.90 -2.24 -0.17 0.00 0.00 175.17 174.35 1baw h ASP 45 N 2.04 0.16 -0.27 -0.34 2.03 -1.91 -0.42 116.42 117.71 1baw h ASP 45 Ca -0.49 0.02 0.00 0.00 -0.73 0.00 0.00 57.03 55.83 1baw h ASP 45 Cb 1.18 -0.01 0.00 0.00 -0.83 0.00 0.00 39.33 39.67 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 2.28 -0.30 4.15 5.02 -1.26 -3.33 118.16 120.33 1baw n LYS 46 Ca 0.17 -1.91 0.10 0.00 -2.02 0.00 0.00 58.31 54.65 1baw n LYS 46 Cb 0.78 -1.48 0.27 0.00 -0.02 0.00 0.00 35.03 34.58 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 1.16 2.70 -4.41 1.97 1.13 -0.17 -4.80 117.38 114.95 1baw n GLN 47 Ca 0.18 -2.46 -0.25 0.00 -1.94 0.00 0.00 57.00 52.54 1baw n GLN 47 Cb 0.53 -1.49 -0.11 0.00 0.11 0.00 0.00 30.24 29.28 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 2.23 -0.00 5.09 -7.23 -1.24 -1.98 120.40 116.21 1baw s VAL 48 Ca 0.41 -2.10 -0.36 0.00 -1.81 0.00 0.00 61.98 58.12 1baw s VAL 48 Cb 0.22 -2.10 -0.15 0.00 0.56 0.00 0.00 36.38 34.91 1baw s VAL 48 CO 0.29 -0.25 1.58 -2.65 -0.31 0.00 0.00 175.10 173.76 1baw n PRO 49 N 0.03 1.59 -0.98 4.82 -0.02 -1.26 -1.17 135.00 138.01 1baw n PRO 49 Ca -0.11 0.58 0.00 0.00 -2.02 0.00 0.00 63.50 61.95 1baw n PRO 49 Cb 0.57 -2.30 0.00 0.00 -0.02 0.00 0.00 33.50 31.76 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 3.44 0.82 3.20 -1.23 0.00 -1.26 -3.85 105.19 106.32 1baw n GLY 50 Ca 0.20 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.99 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 -1.03 -2.48 4.61 0.00 -0.32 -4.91 120.51 117.37 1baw n ALA 51 Ca 0.00 0.21 -0.43 0.00 0.00 0.00 0.00 53.44 53.22 1baw n ALA 51 Cb 0.01 -3.54 -0.02 0.00 0.00 0.00 0.00 19.45 15.89 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 -2.75 6.56 0.27 0.00 0.15 -1.21 -4.65 113.70 112.08 1baw s SER 52 Ca 0.36 0.78 0.03 0.00 0.70 0.00 0.00 55.95 57.82 1baw s SER 52 Cb -0.17 -2.54 0.38 0.00 -1.71 0.00 0.00 66.02 61.98 1baw s SER 52 CO 0.45 -1.25 1.69 0.50 1.20 0.00 0.00 173.24 175.83 1baw h LYS 53 N 9.65 0.44 -0.83 5.44 3.64 -1.91 -1.78 116.57 131.22 1baw h LYS 53 Ca -0.25 -0.18 -0.02 0.00 -1.27 0.00 0.00 60.65 58.93 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 0.71 0.45 1.49 -2.27 0.00 0.00 179.45 180.92 1baw h GLU 54 N 0.38 1.15 -0.14 1.90 4.81 -1.95 -1.22 114.58 119.50 1baw h GLU 54 Ca 0.05 -0.13 -0.12 0.00 -0.13 0.00 0.00 59.36 59.03 1baw h GLU 54 Cb 0.75 -0.23 0.00 0.00 0.63 0.00 0.00 28.75 29.90 1baw h GLU 54 CO 0.06 0.84 -0.39 1.25 -0.73 0.00 0.00 179.01 180.03 1baw h LEU 55 N 1.15 0.58 -0.74 1.64 5.85 -1.89 -3.09 115.31 118.82 1baw h LEU 55 Ca 0.29 -0.59 -0.01 0.00 0.84 0.00 0.00 57.88 58.41 1baw h LEU 55 Cb 0.02 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 40.85 1baw h LEU 55 CO -0.05 1.07 0.42 0.00 -0.34 0.00 0.00 178.44 179.54 1baw h ALA 56 N 0.53 0.94 -0.33 1.25 0.00 -1.09 -2.75 119.26 117.81 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 0.08 0.44 -0.02 -0.44 0.00 0.00 0.00 179.25 179.32 1baw h ASP 57 N 1.01 0.48 0.35 0.00 3.32 -1.28 -1.31 116.42 118.99 1baw h ASP 57 Ca 0.26 -0.09 -0.15 0.00 0.02 0.00 0.00 57.03 57.07 1baw h ASP 57 Cb 0.01 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 39.43 1baw h ASP 57 CO -0.04 0.56 -0.62 0.11 -1.72 0.00 0.00 179.24 177.53 1baw h LYS 58 N 0.49 0.26 0.00 3.56 1.57 -1.41 -3.25 116.57 117.80 1baw h LYS 58 Ca 0.10 -0.19 -0.21 0.00 -1.87 0.00 0.00 60.65 58.48 1baw h LYS 58 Cb 0.34 0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.65 1baw h LYS 58 CO 0.01 0.80 -1.19 -0.07 -0.57 0.00 0.00 179.45 178.43 1baw h LEU 59 N 0.19 0.00 -9.23 2.94 3.38 -1.27 -3.46 115.31 107.86 1baw h LEU 59 Ca -0.01 0.00 -0.55 0.00 0.09 0.00 0.00 57.88 57.41 1baw h LEU 59 Cb 1.13 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.87 1baw h LEU 59 CO 0.10 0.88 1.08 -0.44 0.09 0.00 0.00 178.44 180.15 1baw s SER 60 N -6.39 6.66 -1.09 -0.43 0.01 -0.51 -4.90 113.70 107.05 1baw s SER 60 Ca -0.01 2.12 -0.11 0.00 1.31 0.00 0.00 55.95 59.26 1baw s SER 60 Cb 0.09 -2.53 0.24 0.00 0.21 0.00 0.00 66.02 64.02 1baw s SER 60 CO 0.81 -0.95 1.15 -2.28 0.41 0.00 0.00 173.24 172.38 1baw s HIS 61 N 4.12 3.95 0.20 2.43 2.46 0.21 -4.88 115.29 123.79 1baw s HIS 61 Ca 0.71 -2.39 -0.10 0.00 0.47 0.00 0.00 55.06 53.76 1baw s HIS 61 Cb -0.31 -3.98 0.23 0.00 -0.13 0.00 0.00 32.58 28.39 1baw s HIS 61 CO 0.28 -1.10 1.78 1.03 -2.47 0.00 0.00 174.74 174.27 1baw h SER 62 N 7.06 0.41 -3.96 9.88 0.87 -1.93 -2.76 113.55 123.12 1baw h SER 62 Ca 0.20 0.04 -0.53 0.00 -1.23 0.00 0.00 61.79 60.27 1baw h SER 62 Cb 0.90 -0.03 0.10 0.00 -0.44 0.00 0.00 62.40 62.94 1baw h SER 62 CO 1.04 0.26 0.67 -1.10 -0.53 0.00 0.00 176.83 177.17 1baw s GLN 63 N -6.10 3.87 0.18 2.24 -0.21 -1.26 -4.87 119.66 113.51 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 0.16 -2.74 -0.07 0.00 1.00 0.00 0.00 33.01 31.35 1baw s GLN 63 CO 0.75 -0.62 1.07 -0.51 -2.12 0.00 0.00 175.29 173.86 1baw s LEU 64 N -2.50 4.50 -0.20 2.90 1.43 -1.26 -4.67 118.68 118.88 1baw s LEU 64 Ca 0.58 2.05 -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 -0.18 0.03 -0.04 0.23 0.00 0.00 176.35 176.92 1baw s MET 65 N -0.40 3.72 -0.17 1.70 -1.94 -0.29 -4.94 119.30 116.97 1baw s MET 65 Ca 0.48 -0.47 -0.05 0.00 -1.71 0.00 0.00 55.69 53.94 1baw s MET 65 Cb -0.28 -3.15 -0.09 0.00 2.01 0.00 0.00 34.83 33.32 1baw s MET 65 CO 0.34 0.05 -0.20 1.19 -0.01 0.00 0.00 175.02 176.40 1baw n PHE 66 N 4.16 0.00 -2.60 -0.03 3.01 -1.26 -2.62 117.46 118.12 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 -0.63 -0.04 0.00 -0.01 0.00 0.00 39.48 39.32 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 -6.24 7.39 0.31 4.37 1.04 -1.26 -4.76 113.70 114.55 1baw s SER 67 Ca -0.24 2.01 -0.29 0.00 0.48 0.00 0.00 55.95 57.91 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 0.33 -0.11 1.48 -2.84 0.98 0.00 0.00 173.24 173.07 1baw s PRO 68 N -0.50 4.19 0.00 4.02 0.02 -1.26 -2.77 135.00 138.71 1baw s PRO 68 Ca 0.47 2.45 0.00 0.00 0.02 0.00 0.00 61.00 63.94 1baw s PRO 68 Cb -0.28 -3.04 0.00 0.00 0.02 0.00 0.00 34.50 31.21 1baw s PRO 68 CO 0.34 -0.48 0.00 0.41 -0.33 0.00 0.00 177.00 176.94 1baw n GLY 69 N 1.45 2.61 3.67 0.52 0.00 -0.53 -4.98 105.19 107.92 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 -0.47 2.10 -4.46 1.61 1.02 -1.11 -4.65 120.64 114.68 1baw n GLU 70 Ca 0.00 0.76 -0.23 0.00 -0.02 0.00 0.00 57.16 57.67 1baw n GLU 70 Cb 0.00 -2.51 -0.10 0.00 -0.02 0.00 0.00 31.44 28.81 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 0.83 3.11 -0.13 1.62 1.04 -1.26 -1.33 113.70 117.59 1baw s SER 71 Ca 0.78 -1.16 -0.05 0.00 0.48 0.00 0.00 55.95 56.00 1baw s SER 71 Cb -0.69 -0.23 0.06 0.00 0.10 0.00 0.00 66.02 65.27 1baw s SER 71 CO 0.39 -0.25 0.26 -0.47 0.98 0.00 0.00 173.24 174.15 1baw s TYR 72 N -2.84 -0.41 0.11 5.02 5.04 -0.82 -4.98 117.35 118.46 1baw s TYR 72 Ca 0.30 0.93 0.07 0.00 -2.44 0.00 0.00 57.07 55.92 1baw s TYR 72 Cb 0.02 -0.06 -0.04 0.00 0.35 0.00 0.00 41.96 42.23 1baw s TYR 72 CO 0.13 -0.36 -0.07 -1.21 -1.34 0.00 0.00 175.55 172.70 1baw s GLU 73 N 2.41 2.23 -0.18 4.97 2.02 -1.26 -1.34 118.70 127.54 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 -0.08 0.51 0.11 0.42 0.02 0.00 0.00 175.26 176.24 1baw s ILE 74 N -1.27 -0.12 -0.46 -1.63 1.01 -0.88 -4.99 121.20 112.87 1baw s ILE 74 Ca 0.23 -0.20 -0.22 0.00 0.00 0.00 0.00 60.65 60.46 1baw s ILE 74 Cb -0.11 -0.62 0.03 0.00 0.01 0.00 0.00 42.46 41.77 1baw s ILE 74 CO 0.15 -0.30 0.73 0.42 0.00 0.00 0.00 174.94 175.93 1baw s THR 75 N 2.16 4.72 -1.24 2.92 -4.23 -1.26 -1.90 115.64 116.81 1baw s THR 75 Ca 0.03 0.21 -0.19 0.00 -1.18 0.00 0.00 61.69 60.56 1baw s THR 75 Cb -0.16 -4.29 0.00 0.00 1.34 0.00 0.00 72.50 69.39 1baw s THR 75 CO -0.12 -0.71 1.87 0.49 -0.54 0.00 0.00 174.62 175.62 1baw n PHE 76 N 6.55 3.73 -0.28 3.99 3.01 -0.92 -4.95 117.46 128.59 1baw n PHE 76 Ca -0.00 -2.36 0.00 0.00 1.01 0.00 0.00 57.45 56.10 1baw n PHE 76 Cb 0.48 -2.55 0.00 0.00 -0.01 0.00 0.00 39.48 37.39 1baw n PHE 76 CO 0.00 0.00 0.00 -1.13 1.01 0.00 0.00 176.76 176.64 1baw n SER 77 N 9.88 -0.44 0.17 4.37 3.41 -1.26 -0.25 113.62 129.51 1baw n SER 77 Ca 0.48 -0.28 0.02 0.00 -0.26 0.00 0.00 58.87 58.84 1baw n SER 77 Cb 0.45 0.00 0.36 0.00 -0.26 0.00 0.00 64.21 64.76 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 -0.44 0.05 0.25 4.04 4.64 -1.95 -2.94 113.55 117.19 1baw h SER 78 Ca 0.00 -0.02 -0.00 0.00 -0.47 0.00 0.00 61.79 61.30 1baw h SER 78 Cb 0.00 -0.01 -0.00 0.00 -0.31 0.00 0.00 62.40 62.08 1baw h SER 78 CO 0.00 0.39 -0.02 0.44 -0.87 0.00 0.00 176.83 176.77 1baw h ASP 79 N 0.04 0.00 -3.37 4.97 3.32 -1.97 -3.42 116.42 116.00 1baw h ASP 79 Ca 0.00 0.00 -0.58 0.00 0.02 0.00 0.00 57.03 56.47 1baw h ASP 79 Cb 0.63 0.00 -0.09 0.00 0.22 0.00 0.00 39.33 40.09 1baw h ASP 79 CO 0.05 0.02 -0.11 -0.36 -1.72 0.00 0.00 179.24 177.12 1baw s PHE 80 N -4.12 3.47 0.81 4.55 0.40 -1.11 -5.07 117.98 116.91 1baw s PHE 80 Ca -0.03 0.86 -0.12 0.00 -0.60 0.00 0.00 56.93 57.04 1baw s PHE 80 Cb 0.12 -2.59 0.08 0.00 0.51 0.00 0.00 43.02 41.15 1baw s PHE 80 CO 0.48 0.09 1.15 -2.14 0.70 0.00 0.00 175.22 175.50 1baw s PRO 81 N 0.91 1.76 0.17 0.24 0.02 -1.26 -4.89 135.00 131.95 1baw s PRO 81 Ca 0.26 1.53 -0.17 0.00 0.02 0.00 0.00 61.00 62.64 1baw s PRO 81 Cb -0.15 -1.81 -0.07 0.00 0.02 0.00 0.00 34.50 32.48 1baw s PRO 81 CO 0.10 -2.07 0.61 0.00 -0.33 0.00 0.00 177.00 175.31 1baw s ALA 82 N -2.47 3.52 0.00 -1.55 0.00 -1.26 -4.89 121.76 115.12 1baw s ALA 82 Ca 0.68 -0.01 0.00 0.00 0.00 0.00 0.00 51.96 52.63 1baw s ALA 82 Cb -0.23 -2.63 0.00 0.00 0.00 0.00 0.00 23.12 20.25 1baw s ALA 82 CO 0.52 0.41 0.00 0.41 0.00 0.00 0.00 175.76 177.10 1baw n GLY 83 N 0.86 0.50 3.81 0.00 0.00 -0.67 -4.85 105.19 104.83 1baw n GLY 83 Ca -0.05 -1.81 -0.38 0.00 0.00 0.00 0.00 46.02 43.78 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 -1.05 115.64 114.60 1baw s THR 84 Ca 0.00 0.95 0.02 0.00 -1.18 0.00 0.00 61.69 61.48 1baw s THR 84 Cb 0.00 -3.78 0.06 0.00 1.34 0.00 0.00 72.50 70.13 1baw s THR 84 CO 0.00 0.52 -0.05 -0.31 -0.54 0.00 0.00 174.62 174.24 1baw s TYR 85 N -0.74 3.35 -0.14 3.99 1.51 0.27 -4.13 117.35 121.45 1baw s TYR 85 Ca 0.25 -2.31 -0.14 0.00 -1.01 0.00 0.00 57.07 53.86 1baw s TYR 85 Cb -0.17 -2.16 -0.05 0.00 -0.11 0.00 0.00 41.96 39.48 1baw s TYR 85 CO 0.14 -0.87 0.31 0.99 -1.11 0.00 0.00 175.55 175.01 1baw s THR 86 N 1.11 5.28 0.26 -0.71 2.01 -0.84 -0.44 115.64 122.32 1baw s THR 86 Ca -0.05 0.59 0.02 0.00 0.31 0.00 0.00 61.69 62.56 1baw s THR 86 Cb -0.20 -3.64 -0.05 0.00 0.01 0.00 0.00 72.50 68.61 1baw s THR 86 CO -0.04 0.41 0.06 -0.72 -0.69 0.00 0.00 174.62 173.63 1baw s TYR 87 N 0.31 1.62 0.25 4.92 1.13 -0.96 -4.28 117.35 120.33 1baw s TYR 87 Ca 0.18 -1.07 -0.14 0.00 -1.41 0.00 0.00 57.07 54.62 1baw s TYR 87 Cb -0.13 -0.98 0.00 0.00 -1.10 0.00 0.00 41.96 39.75 1baw s TYR 87 CO 0.05 -0.19 0.52 1.52 -2.51 0.00 0.00 175.55 174.93 1baw s TYR 88 N -3.58 0.25 -0.26 -3.49 1.13 -0.42 -0.69 117.35 110.29 1baw s TYR 88 Ca 0.35 -0.62 -0.07 0.00 -1.41 0.00 0.00 57.07 55.32 1baw s TYR 88 Cb 0.08 0.28 -0.01 0.00 -1.10 0.00 0.00 41.96 41.20 1baw s TYR 88 CO 0.13 -1.02 0.06 0.00 -2.51 0.00 0.00 175.55 172.20 1baw h ALA 90 N 8.22 0.04 0.00 0.00 0.00 -1.92 -1.17 119.26 124.43 1baw h ALA 90 Ca -0.37 -0.09 -0.01 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 18.93 1baw h ALA 90 CO 0.59 -0.37 -0.03 -1.00 0.00 0.00 0.00 179.25 178.44 1baw h PRO 91 N -0.11 0.00 -0.21 0.00 0.13 -1.94 -3.03 132.00 126.84 1baw h PRO 91 Ca 0.01 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.98 1baw h PRO 91 Cb 0.17 0.00 -0.14 0.00 0.13 0.00 0.00 31.00 31.16 1baw h PRO 91 CO -0.00 0.03 -0.62 0.72 -0.23 0.00 0.00 178.00 177.89 1baw n HIS 92 N -3.17 0.77 -0.11 1.56 8.25 -1.07 -4.75 115.22 116.70 1baw n HIS 92 Ca -0.01 -1.66 -0.14 0.00 -0.26 0.00 0.00 57.72 55.65 1baw n HIS 92 Cb 0.23 -0.27 -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 1.35 0.88 0.00 -0.41 2.43 -1.09 -2.67 114.38 114.87 1baw h ARG 93 Ca 0.09 -0.49 -0.03 0.00 -0.81 0.00 0.00 59.98 58.74 1baw h ARG 93 Cb 1.19 0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 30.77 1baw h ARG 93 CO 0.21 1.13 -0.13 0.78 -1.51 0.00 0.00 179.97 180.46 1baw h GLY 94 N 0.68 0.00 1.25 2.80 0.00 -1.85 -0.95 103.07 105.00 1baw h GLY 94 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.38 1baw h GLY 94 CO 0.10 0.00 -0.03 0.00 0.00 0.00 0.00 176.54 176.61 1baw n ALA 95 N -2.30 2.60 -2.31 3.60 0.00 -1.10 -4.91 120.51 116.09 1baw n ALA 95 Ca -0.02 -0.19 -0.02 0.00 0.00 0.00 0.00 53.44 53.21 1baw n ALA 95 Cb 0.24 -1.45 0.00 0.00 0.00 0.00 0.00 19.45 18.24 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 1.22 0.53 3.49 0.00 0.00 -0.36 -4.95 105.19 105.12 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 -1.09 3.22 -4.35 1.61 0.00 -1.03 -4.92 117.12 110.55 1baw n MET 97 Ca -0.01 -3.36 -0.28 0.00 -0.00 0.00 0.00 57.70 54.05 1baw n MET 97 Cb 0.51 -3.38 -0.12 0.00 0.00 0.00 0.00 33.22 30.23 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 3.55 2.59 0.32 1.12 1.01 -1.26 -2.50 120.40 125.22 1baw s VAL 98 Ca 0.51 -1.71 0.03 0.00 0.00 0.00 0.00 61.98 60.81 1baw s VAL 98 Cb 0.03 -2.20 -0.04 0.00 0.00 0.00 0.00 36.38 34.18 1baw s VAL 98 CO 0.05 0.03 0.15 -0.83 0.00 0.00 0.00 175.10 174.50 1baw s GLY 99 N -2.29 2.14 -0.24 4.51 0.00 0.13 -4.63 107.32 106.94 1baw s GLY 99 Ca 0.18 -1.71 -0.13 0.00 0.00 0.00 0.00 44.72 43.07 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 -3.81 0.57 -0.15 2.90 2.20 0.07 -2.28 119.74 119.25 1baw s LYS 100 Ca 0.34 1.10 0.02 0.00 -0.36 0.00 0.00 55.97 57.07 1baw s LYS 100 Cb 0.05 0.17 0.01 0.00 -1.51 0.00 0.00 37.83 36.56 1baw s LYS 100 CO 0.17 -0.16 -0.22 0.42 -0.36 0.00 0.00 175.35 175.20 1baw s ILE 101 N 1.76 2.05 -0.28 5.43 1.01 0.42 -1.64 121.20 129.95 1baw s ILE 101 Ca -0.09 -0.97 -0.05 0.00 0.00 0.00 0.00 60.65 59.54 1baw s ILE 101 Cb -0.07 -1.82 0.01 0.00 0.01 0.00 0.00 42.46 40.59 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 -0.39 2.92 2.01 0.06 0.95 115.64 125.77 1baw s THR 102 Ca -0.05 -0.77 -0.17 0.00 0.31 0.00 0.00 61.69 61.01 1baw s THR 102 Cb -0.15 -2.89 0.01 0.00 0.01 0.00 0.00 72.50 69.47 1baw s THR 102 CO -0.03 0.11 0.41 -0.69 -0.69 0.00 0.00 174.62 173.73 1baw s VAL 103 N 1.46 5.12 0.09 3.82 1.01 -0.22 -0.29 120.40 131.39 1baw s VAL 103 Ca 0.02 -0.18 -0.24 0.00 0.00 0.00 0.00 61.98 61.58 1baw s VAL 103 Cb -0.17 -3.96 -0.07 0.00 0.00 0.00 0.00 36.38 32.19 1baw s VAL 103 CO 0.01 -0.29 0.75 -1.61 0.00 0.00 0.00 175.10 173.95 1baw s GLU 104 N 2.10 4.50 0.00 2.72 2.02 -0.33 -1.67 118.70 128.03 1baw s GLU 104 Ca 0.12 1.07 0.00 0.00 0.02 0.00 0.00 54.97 56.18 1baw s GLU 104 Cb -0.17 -3.31 0.00 0.00 0.10 0.00 0.00 34.13 30.75 1baw s GLU 104 CO 0.13 0.43 0.00 0.41 0.02 0.00 0.00 175.26 176.25