#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 -0.05 -0.22 2.62 2.01 -1.26 -0.05 115.64 118.69 1baw s THR 2 Ca 0.00 -0.15 -0.15 0.00 0.31 0.00 0.00 61.69 61.70 1baw s THR 2 Cb 0.00 -0.57 -0.04 0.00 0.01 0.00 0.00 72.50 71.90 1baw s THR 2 CO 0.00 -0.25 0.36 -0.36 -0.69 0.00 0.00 174.62 173.68 1baw s PHE 3 N 2.12 3.34 -0.17 4.92 0.40 0.14 -4.95 117.98 123.78 1baw s PHE 3 Ca 0.02 0.52 -0.15 0.00 -0.60 0.00 0.00 56.93 56.72 1baw s PHE 3 Cb -0.16 -2.50 -0.04 0.00 0.51 0.00 0.00 43.02 40.83 1baw s PHE 3 CO -0.09 -0.04 0.35 0.99 0.70 0.00 0.00 175.22 177.13 1baw s THR 4 N 1.43 5.26 -0.18 0.64 2.01 -1.26 0.15 115.64 123.69 1baw s THR 4 Ca 0.17 0.64 0.01 0.00 0.31 0.00 0.00 61.69 62.81 1baw s THR 4 Cb -0.15 -3.68 0.02 0.00 0.01 0.00 0.00 72.50 68.70 1baw s THR 4 CO 0.08 0.33 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.46 1baw s VAL 5 N 0.80 2.20 -0.15 3.82 1.01 0.18 -4.45 120.40 123.82 1baw s VAL 5 Ca 0.18 -0.90 -0.20 0.00 0.00 0.00 0.00 61.98 61.06 1baw s VAL 5 Cb -0.14 -1.92 -0.03 0.00 0.00 0.00 0.00 36.38 34.28 1baw s VAL 5 CO 0.06 0.53 0.59 -0.54 0.00 0.00 0.00 175.10 175.74 1baw s LYS 6 N 1.22 4.29 -0.78 2.72 1.02 0.43 -1.06 119.74 127.58 1baw s LYS 6 Ca 0.03 0.60 -0.23 0.00 0.02 0.00 0.00 55.97 56.39 1baw s LYS 6 Cb -0.14 -3.51 0.07 0.00 -0.52 0.00 0.00 37.83 33.74 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 1.27 3.28 0.00 1.68 -1.94 -0.27 -0.81 119.30 122.51 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 -4.50 0.00 0.00 2.01 0.00 0.00 34.83 32.18 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 1.19 3.73 -0.03 0.00 0.12 -2.14 105.19 113.65 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 1.91 0.41 4.61 0.00 -0.67 -3.61 121.76 124.40 1baw s ALA 9 Ca 0.00 0.32 0.11 0.00 0.00 0.00 0.00 51.96 52.39 1baw s ALA 9 Cb 0.00 -3.31 0.85 0.00 0.00 0.00 0.00 23.12 20.66 1baw s ALA 9 CO 0.00 -2.15 1.95 -0.44 0.00 0.00 0.00 175.76 175.12 1baw h ASP 10 N -1.41 0.17 0.14 0.00 3.32 -1.97 -1.53 116.42 115.14 1baw h ASP 10 Ca -0.44 -0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.58 1baw h ASP 10 Cb 1.25 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 40.75 1baw h ASP 10 CO 0.49 0.32 0.00 -0.24 -1.72 0.00 0.00 179.24 178.09 1baw n SER 11 N -4.30 0.00 0.00 6.45 2.88 -1.26 -4.81 113.62 112.58 1baw n SER 11 Ca -0.01 0.03 0.00 0.00 -1.33 0.00 0.00 58.87 57.56 1baw n SER 11 Cb 0.25 -0.22 0.00 0.00 -0.75 0.00 0.00 64.21 63.49 1baw n SER 11 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1baw n GLY 12 N -0.43 0.48 3.85 0.46 0.00 -0.57 -5.05 105.19 103.94 1baw n GLY 12 Ca 0.05 -0.79 -0.35 0.00 0.00 0.00 0.00 46.02 44.93 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 -1.31 0.99 1.43 -1.25 -4.92 118.68 117.98 1baw s LEU 13 Ca 0.00 0.95 -0.17 0.00 -1.03 0.00 0.00 54.13 53.88 1baw s LEU 13 Cb 0.00 -3.05 0.08 0.00 0.03 0.00 0.00 46.19 43.24 1baw s LEU 13 CO 0.00 0.16 1.77 0.18 0.23 0.00 0.00 176.35 178.69 1baw n LEU 14 N 0.99 5.24 -4.12 1.79 4.77 -1.26 -1.67 117.00 122.74 1baw n LEU 14 Ca -0.08 -4.02 -0.11 0.00 -0.03 0.00 0.00 56.01 51.77 1baw n LEU 14 Cb 0.52 -1.72 -0.08 0.00 -2.33 0.00 0.00 43.42 39.81 1baw n LEU 14 CO 0.42 0.35 -0.05 -1.10 -1.33 0.00 0.00 177.39 175.67 1baw s GLN 15 N 3.75 1.39 -0.21 3.23 -0.21 -1.26 -4.17 119.66 122.18 1baw s GLN 15 Ca 0.52 -1.51 -0.07 0.00 0.02 0.00 0.00 55.36 54.31 1baw s GLN 15 Cb 0.05 0.36 -0.04 0.00 1.00 0.00 0.00 33.01 34.38 1baw s GLN 15 CO 0.05 -0.52 0.07 -0.06 -2.12 0.00 0.00 175.29 172.71 1baw s PHE 16 N -4.01 3.16 -0.33 0.91 0.08 -1.26 0.15 117.98 116.68 1baw s PHE 16 Ca 0.32 -0.14 -0.01 0.00 0.12 0.00 0.00 56.93 57.22 1baw s PHE 16 Cb 0.03 -2.16 0.07 0.00 -0.57 0.00 0.00 43.02 40.40 1baw s PHE 16 CO 0.12 -0.08 0.05 -2.00 -0.10 0.00 0.00 175.22 173.21 1baw s GLU 17 N 0.97 2.19 0.49 0.44 2.12 0.01 -1.17 118.70 123.74 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 -3.27 -0.06 0.00 0.26 0.00 0.00 34.13 30.92 1baw s GLU 17 CO 0.03 -0.78 0.91 -2.14 -0.54 0.00 0.00 175.26 172.74 1baw s PRO 18 N 1.17 3.80 0.06 4.30 0.02 -1.26 -0.43 135.00 142.66 1baw s PRO 18 Ca 0.00 0.70 -0.14 0.00 0.02 0.00 0.00 61.00 61.57 1baw s PRO 18 Cb -0.20 -2.23 -0.26 0.00 0.02 0.00 0.00 34.50 31.83 1baw s PRO 18 CO -0.03 -0.24 1.15 0.00 -0.33 0.00 0.00 177.00 177.55 1baw h ALA 19 N 0.76 0.06 -3.50 -1.55 0.00 -1.49 -3.44 119.26 110.11 1baw h ALA 19 Ca -0.46 -0.73 -0.67 0.00 0.00 0.00 0.00 54.91 53.05 1baw h ALA 19 Cb 1.19 0.08 -0.26 0.00 0.00 0.00 0.00 17.79 18.80 1baw h ALA 19 CO 0.62 0.68 -0.77 -0.80 0.00 0.00 0.00 179.25 178.99 1baw s ASN 20 N -7.36 4.00 -0.01 0.00 0.01 -1.26 -0.73 114.94 109.60 1baw s ASN 20 Ca -0.10 -0.30 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 0.05 -0.25 1.60 1.01 -0.66 -5.01 120.40 117.23 1baw s VAL 21 Ca -0.06 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 0.04 0.03 -0.89 0.00 0.00 0.00 175.10 174.33 1baw s THR 22 N 0.30 3.92 0.12 3.92 2.01 -1.26 -0.76 115.64 123.88 1baw s THR 22 Ca -0.03 -0.37 0.08 0.00 0.31 0.00 0.00 61.69 61.69 1baw s THR 22 Cb -0.04 -2.85 -0.04 0.00 0.01 0.00 0.00 72.50 69.58 1baw s THR 22 CO -0.01 0.33 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.41 1baw s VAL 23 N 1.55 3.02 0.15 3.82 1.01 0.70 -4.96 120.40 125.70 1baw s VAL 23 Ca 0.06 -1.44 0.05 0.00 0.00 0.00 0.00 61.98 60.65 1baw s VAL 23 Cb -0.15 -2.40 -0.04 0.00 0.00 0.00 0.00 36.38 33.79 1baw s VAL 23 CO 0.01 0.09 0.08 -1.00 0.00 0.00 0.00 175.10 174.29 1baw s HIS 24 N -1.19 3.06 -0.19 5.22 3.76 -1.26 -1.35 115.29 123.34 1baw s HIS 24 Ca 0.19 -0.04 -0.37 0.00 -0.15 0.00 0.00 55.06 54.69 1baw s HIS 24 Cb -0.11 -1.49 -0.14 0.00 1.11 0.00 0.00 32.58 31.96 1baw s HIS 24 CO 0.11 0.52 1.83 -2.30 -0.85 0.00 0.00 174.74 174.05 1baw n PRO 25 N -0.15 1.67 0.00 8.40 -0.02 -1.26 -1.10 135.00 142.54 1baw n PRO 25 Ca -0.09 0.61 0.00 0.00 -2.02 0.00 0.00 63.50 62.00 1baw n PRO 25 Cb 0.54 -2.39 0.00 0.00 -0.02 0.00 0.00 33.50 31.63 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 4.38 2.70 3.77 -1.23 0.00 0.97 -4.97 105.19 110.82 1baw n GLY 26 Ca 0.25 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.95 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 -1.23 4.85 -0.05 1.61 1.01 -0.25 -4.54 116.67 118.06 1baw s ASP 27 Ca 0.00 1.87 0.05 0.00 0.71 0.00 0.00 52.55 55.18 1baw s ASP 27 Cb 0.00 -2.53 -0.02 0.00 1.01 0.00 0.00 42.92 41.38 1baw s ASP 27 CO 0.00 -1.80 -0.19 -0.89 0.21 0.00 0.00 175.17 172.49 1baw s THR 28 N -2.68 2.60 -0.23 -1.27 2.01 0.93 -1.54 115.64 115.45 1baw s THR 28 Ca 0.63 -0.89 -0.05 0.00 0.31 0.00 0.00 61.69 61.70 1baw s THR 28 Cb -0.18 -1.98 -0.01 0.00 0.01 0.00 0.00 72.50 70.33 1baw s THR 28 CO 0.50 0.58 -0.02 -0.69 -0.69 0.00 0.00 174.62 174.30 1baw s VAL 29 N -0.50 3.56 -0.24 3.82 1.01 -0.83 0.23 120.40 127.46 1baw s VAL 29 Ca 0.06 -0.45 -0.04 0.00 0.00 0.00 0.00 61.98 61.55 1baw s VAL 29 Cb -0.11 -2.64 -0.00 0.00 0.00 0.00 0.00 36.38 33.62 1baw s VAL 29 CO 0.01 0.39 -0.02 -0.75 0.00 0.00 0.00 175.10 174.73 1baw s LYS 30 N 1.50 3.28 -0.18 2.72 2.20 0.12 -2.10 119.74 127.28 1baw s LYS 30 Ca 0.06 -0.70 -0.15 0.00 -0.36 0.00 0.00 55.97 54.82 1baw s LYS 30 Cb -0.15 -3.08 -0.04 0.00 -1.51 0.00 0.00 37.83 33.05 1baw s LYS 30 CO -0.02 -0.26 0.34 -1.58 -0.36 0.00 0.00 175.35 173.47 1baw s TRP 31 N 1.47 3.42 -0.12 4.03 0.51 -0.50 0.49 118.94 128.24 1baw s TRP 31 Ca 0.05 0.61 0.03 0.00 -2.12 0.00 0.00 56.10 54.66 1baw s TRP 31 Cb -0.15 -2.43 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 2.04 -0.24 4.03 1.01 -0.23 -1.92 120.40 125.93 1baw s VAL 32 Ca 0.18 -0.98 -0.29 0.00 0.00 0.00 0.00 61.98 60.89 1baw s VAL 32 Cb -0.14 -1.79 -0.03 0.00 0.00 0.00 0.00 36.38 34.42 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 0.64 6.12 0.00 3.32 2.47 -0.41 -1.12 114.94 125.96 1baw s ASN 33 Ca -0.12 1.59 0.00 0.00 0.42 0.00 0.00 52.86 54.76 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 0.00 177.10 168.73 1baw n ASN 34 N 9.36 0.00 -4.49 -4.21 5.15 -0.91 -1.46 115.26 118.71 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 1.75 -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 52.89 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 0.78 1.28 -0.76 0.00 0.00 175.35 177.04 1baw n LEU 36 N -0.02 -2.37 -4.68 3.17 4.77 -1.26 -4.37 117.00 112.23 1baw n LEU 36 Ca -0.10 -1.07 -0.29 0.00 -0.03 0.00 0.00 56.01 54.52 1baw n LEU 36 Cb 0.57 -2.25 0.16 0.00 -2.33 0.00 0.00 43.42 39.57 1baw n LEU 36 CO 0.33 0.53 0.65 -2.84 -1.33 0.00 0.00 177.39 174.73 1baw s PRO 37 N -6.24 0.80 0.73 3.23 0.02 -1.26 -4.80 135.00 127.48 1baw s PRO 37 Ca 0.48 0.75 -0.09 0.00 0.02 0.00 0.00 61.00 62.16 1baw s PRO 37 Cb -0.19 -1.76 0.06 0.00 0.02 0.00 0.00 34.50 32.63 1baw s PRO 37 CO 0.88 -2.54 1.07 -1.25 -0.33 0.00 0.00 177.00 174.83 1baw s PRO 38 N -4.90 2.26 0.04 5.54 0.04 -1.26 -5.08 135.00 131.63 1baw s PRO 38 Ca 0.65 -0.04 -0.08 0.00 0.04 0.00 0.00 61.00 61.56 1baw s PRO 38 Cb -0.19 -2.09 -0.00 0.00 0.04 0.00 0.00 34.50 32.26 1baw s PRO 38 CO 0.58 -1.28 0.16 -1.01 0.04 0.00 0.00 177.00 175.49 1baw s HIS 39 N -3.34 0.09 0.12 0.56 3.76 -1.10 -4.85 115.29 110.53 1baw s HIS 39 Ca 0.60 -0.32 -0.08 0.00 -0.15 0.00 0.00 55.06 55.11 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 0.47 -0.40 0.21 0.54 -0.85 0.00 0.00 174.74 174.71 1baw s ASN 40 N -2.02 0.11 -0.29 1.40 4.22 -1.26 -1.12 114.94 115.98 1baw s ASN 40 Ca -0.06 -0.78 -0.06 0.00 -2.14 0.00 0.00 52.86 49.82 1baw s ASN 40 Cb -0.02 0.37 0.02 0.00 1.28 0.00 0.00 41.25 42.90 1baw s ASN 40 CO -0.03 -0.79 0.06 -0.63 -2.04 0.00 0.00 177.10 173.66 1baw s ILE 41 N -3.92 3.73 -0.11 0.54 1.09 -1.05 -3.83 121.20 117.65 1baw s ILE 41 Ca 0.11 -0.81 0.04 0.00 -1.10 0.00 0.00 60.65 58.88 1baw s ILE 41 Cb 0.05 -2.94 0.00 0.00 -1.06 0.00 0.00 42.46 38.50 1baw s ILE 41 CO -0.06 0.07 -0.23 -0.76 -0.10 0.00 0.00 174.94 173.86 1baw s LEU 42 N 1.45 2.08 -0.18 2.97 1.43 -0.22 0.66 118.68 126.88 1baw s LEU 42 Ca 0.01 -0.56 -0.02 0.00 -1.03 0.00 0.00 54.13 52.53 1baw s LEU 42 Cb -0.17 -1.39 -0.01 0.00 0.03 0.00 0.00 46.19 44.64 1baw s LEU 42 CO 0.01 0.14 -0.07 -0.36 0.23 0.00 0.00 176.35 176.30 1baw s PHE 43 N 0.43 2.92 0.42 0.29 0.40 -1.26 -1.35 117.98 119.82 1baw s PHE 43 Ca -0.17 -0.73 -0.19 0.00 -0.60 0.00 0.00 56.93 55.24 1baw s PHE 43 Cb -0.18 -1.99 -0.10 0.00 0.51 0.00 0.00 43.02 41.26 1baw s PHE 43 CO 0.07 -0.34 0.91 0.34 0.70 0.00 0.00 175.22 176.90 1baw s ASP 44 N 0.89 6.88 0.49 1.36 2.15 -1.26 -4.66 116.67 122.51 1baw s ASP 44 Ca -0.02 1.59 0.24 0.00 0.43 0.00 0.00 52.55 54.79 1baw s ASP 44 Cb -0.15 -2.50 1.29 0.00 -0.30 0.00 0.00 42.92 41.26 1baw s ASP 44 CO 0.01 -0.35 1.92 -2.24 -0.17 0.00 0.00 175.17 174.34 1baw h ASP 45 N 1.88 0.16 -0.26 -0.34 2.03 -1.91 -0.69 116.42 117.30 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 2.25 -0.30 4.15 5.02 -1.26 -3.33 118.16 120.30 1baw n LYS 46 Ca 0.15 -1.87 0.10 0.00 -2.02 0.00 0.00 58.31 54.67 1baw n LYS 46 Cb 0.71 -1.48 0.27 0.00 -0.02 0.00 0.00 35.03 34.51 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 1.12 2.71 -4.41 1.97 1.13 -0.27 -4.80 117.38 114.83 1baw n GLN 47 Ca 0.18 -2.45 -0.25 0.00 -1.94 0.00 0.00 57.00 52.53 1baw n GLN 47 Cb 0.53 -1.48 -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 2.24 0.01 5.09 -7.23 -1.24 -1.96 120.40 116.26 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 -0.24 1.56 -2.65 -0.31 0.00 0.00 175.10 173.74 1baw n PRO 49 N 0.06 1.56 -0.98 4.82 -0.02 -1.26 -1.11 135.00 138.07 1baw n PRO 49 Ca -0.11 0.57 0.00 0.00 -2.02 0.00 0.00 63.50 61.94 1baw n PRO 49 Cb 0.57 -2.28 0.00 0.00 -0.02 0.00 0.00 33.50 31.77 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 3.34 0.84 3.07 -1.23 0.00 -1.26 -3.82 105.19 106.13 1baw n GLY 50 Ca 0.20 0.00 -0.22 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 -0.98 -2.45 4.61 0.00 -0.27 -4.91 120.51 117.51 1baw n ALA 51 Ca 0.00 0.22 -0.43 0.00 0.00 0.00 0.00 53.44 53.23 1baw n ALA 51 Cb 0.01 -3.40 -0.02 0.00 0.00 0.00 0.00 19.45 16.03 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 -2.65 6.50 0.27 0.00 0.15 -1.21 -4.64 113.70 112.11 1baw s SER 52 Ca 0.31 0.79 0.02 0.00 0.70 0.00 0.00 55.95 57.76 1baw s SER 52 Cb -0.15 -2.54 0.38 0.00 -1.71 0.00 0.00 66.02 62.00 1baw s SER 52 CO 0.38 -1.30 1.70 0.50 1.20 0.00 0.00 173.24 175.72 1baw h LYS 53 N 9.94 0.50 -0.67 5.44 3.64 -1.91 -1.76 116.57 131.75 1baw h LYS 53 Ca -0.26 -0.20 -0.03 0.00 -1.27 0.00 0.00 60.65 58.90 1baw h LYS 53 Cb 1.09 -0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 32.85 1baw h LYS 53 CO 1.09 0.73 0.30 0.93 -2.27 0.00 0.00 179.45 180.23 1baw h GLU 54 N 0.44 0.96 -0.14 1.90 5.08 -1.95 -1.19 114.58 119.68 1baw h GLU 54 Ca 0.06 -0.14 -0.11 0.00 -1.00 0.00 0.00 59.36 58.18 1baw h GLU 54 Cb 0.70 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 29.77 1baw h GLU 54 CO 0.05 0.76 -0.33 1.25 -1.00 0.00 0.00 179.01 179.74 1baw h LEU 55 N 0.95 0.53 -0.75 1.33 5.85 -1.88 -3.07 115.31 118.27 1baw h LEU 55 Ca 0.23 -0.58 -0.00 0.00 0.84 0.00 0.00 57.88 58.37 1baw h LEU 55 Cb 0.13 -0.15 -0.04 0.00 0.37 0.00 0.00 40.66 40.97 1baw h LEU 55 CO -0.03 1.01 0.46 0.00 -0.34 0.00 0.00 178.44 179.54 1baw h ALA 56 N 0.53 0.95 -0.35 1.25 0.00 -1.09 -2.73 119.26 117.81 1baw h ALA 56 Ca -0.00 -0.08 -0.05 0.00 0.00 0.00 0.00 54.91 54.77 1baw h ALA 56 Cb 0.94 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 1baw h ALA 56 CO 0.07 0.41 0.01 -0.44 0.00 0.00 0.00 179.25 179.30 1baw h ASP 57 N 1.02 0.51 0.28 0.00 3.32 -1.27 -1.30 116.42 118.99 1baw h ASP 57 Ca 0.27 -0.10 -0.15 0.00 0.02 0.00 0.00 57.03 57.07 1baw h ASP 57 Cb -0.05 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 39.36 1baw h ASP 57 CO -0.05 0.58 -0.59 0.11 -1.72 0.00 0.00 179.24 177.57 1baw h LYS 58 N 0.53 0.31 0.00 3.56 1.57 -1.39 -3.23 116.57 117.91 1baw h LYS 58 Ca 0.11 -0.21 -0.20 0.00 -1.87 0.00 0.00 60.65 58.48 1baw h LYS 58 Cb 0.33 0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.63 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 -9.22 2.94 3.38 -1.26 -3.46 115.31 107.92 1baw h LEU 59 Ca -0.00 0.00 -0.55 0.00 0.09 0.00 0.00 57.88 57.41 1baw h LEU 59 Cb 1.09 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.83 1baw h LEU 59 CO 0.09 0.85 1.07 -0.44 0.09 0.00 0.00 178.44 180.11 1baw s SER 60 N -6.40 6.67 -1.10 -0.43 0.01 -0.51 -4.90 113.70 107.05 1baw s SER 60 Ca -0.00 2.09 -0.11 0.00 1.31 0.00 0.00 55.95 59.24 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 -0.94 1.15 -2.28 0.41 0.00 0.00 173.24 172.38 1baw s HIS 61 N 4.12 4.00 0.20 2.43 2.46 0.21 -4.88 115.29 123.82 1baw s HIS 61 Ca 0.71 -2.44 -0.10 0.00 0.47 0.00 0.00 55.06 53.70 1baw s HIS 61 Cb -0.31 -3.97 0.22 0.00 -0.13 0.00 0.00 32.58 28.40 1baw s HIS 61 CO 0.27 -1.08 1.78 1.03 -2.47 0.00 0.00 174.74 174.27 1baw h SER 62 N 6.98 0.39 -3.97 9.88 0.87 -1.93 -2.78 113.55 123.00 1baw h SER 62 Ca 0.20 0.05 -0.54 0.00 -1.23 0.00 0.00 61.79 60.27 1baw h SER 62 Cb 0.90 -0.02 0.10 0.00 -0.44 0.00 0.00 62.40 62.94 1baw h SER 62 CO 1.04 0.25 0.68 -1.10 -0.53 0.00 0.00 176.83 177.17 1baw s GLN 63 N -6.10 3.86 0.18 2.24 -0.21 -1.26 -4.87 119.66 113.50 1baw s GLN 63 Ca -0.13 2.34 -0.30 0.00 0.02 0.00 0.00 55.36 57.30 1baw s GLN 63 Cb 0.16 -2.75 -0.08 0.00 1.00 0.00 0.00 33.01 31.34 1baw s GLN 63 CO 0.75 -0.65 1.06 -0.51 -2.12 0.00 0.00 175.29 173.82 1baw s LEU 64 N -2.51 4.52 -0.20 2.90 1.43 -1.26 -4.67 118.68 118.89 1baw s LEU 64 Ca 0.58 2.04 -0.06 0.00 -1.03 0.00 0.00 54.13 55.66 1baw s LEU 64 Cb -0.42 -3.60 -0.03 0.00 0.03 0.00 0.00 46.19 42.17 1baw s LEU 64 CO 0.55 -0.14 0.02 -0.04 0.23 0.00 0.00 176.35 176.97 1baw s MET 65 N -0.51 3.69 -0.17 1.70 -1.94 -0.28 -4.94 119.30 116.86 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 0.04 -0.19 1.19 -0.01 0.00 0.00 175.02 176.39 1baw n PHE 66 N 4.18 0.00 -2.61 -0.03 3.01 -1.26 -2.70 117.46 118.04 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 -0.62 -0.04 0.00 -0.01 0.00 0.00 39.48 39.33 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 -6.19 7.40 0.32 4.37 1.04 -1.26 -4.76 113.70 114.63 1baw s SER 67 Ca -0.23 2.00 -0.29 0.00 0.48 0.00 0.00 55.95 57.90 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 -0.10 1.47 -2.84 0.98 0.00 0.00 173.24 173.08 1baw s PRO 68 N -0.50 4.19 0.00 4.02 0.02 -1.26 -2.74 135.00 138.72 1baw s PRO 68 Ca 0.47 2.46 0.00 0.00 0.02 0.00 0.00 61.00 63.94 1baw s PRO 68 Cb -0.27 -3.03 0.00 0.00 0.02 0.00 0.00 34.50 31.22 1baw s PRO 68 CO 0.33 -0.47 0.00 0.41 -0.33 0.00 0.00 177.00 176.94 1baw n GLY 69 N 1.32 2.61 3.67 0.52 0.00 -0.54 -4.98 105.19 107.78 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 2.13 -4.47 1.61 1.02 -1.11 -4.64 120.64 114.71 1baw n GLU 70 Ca 0.00 0.77 -0.23 0.00 -0.02 0.00 0.00 57.16 57.68 1baw n GLU 70 Cb 0.00 -2.53 -0.10 0.00 -0.02 0.00 0.00 31.44 28.79 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 0.86 3.19 -0.14 1.62 1.04 -1.26 -1.29 113.70 117.72 1baw s SER 71 Ca 0.78 -1.17 -0.05 0.00 0.48 0.00 0.00 55.95 55.99 1baw s SER 71 Cb -0.68 -0.25 0.07 0.00 0.10 0.00 0.00 66.02 65.26 1baw s SER 71 CO 0.39 -0.25 0.27 -0.47 0.98 0.00 0.00 173.24 174.16 1baw s TYR 72 N -2.82 -0.44 0.11 5.02 5.04 -0.81 -4.98 117.35 118.48 1baw s TYR 72 Ca 0.30 0.95 0.06 0.00 -2.44 0.00 0.00 57.07 55.94 1baw s TYR 72 Cb 0.02 -0.04 -0.04 0.00 0.35 0.00 0.00 41.96 42.25 1baw s TYR 72 CO 0.14 -0.38 -0.06 -1.21 -1.34 0.00 0.00 175.55 172.70 1baw s GLU 73 N 2.42 2.28 -0.19 4.97 2.02 -1.26 -1.41 118.70 127.54 1baw s GLU 73 Ca 0.02 -0.97 -0.05 0.00 0.02 0.00 0.00 54.97 53.99 1baw s GLU 73 Cb -0.12 -2.39 0.07 0.00 0.10 0.00 0.00 34.13 31.79 1baw s GLU 73 CO -0.09 0.51 0.12 0.42 0.02 0.00 0.00 175.26 176.24 1baw s ILE 74 N -1.29 -0.13 -0.46 -1.63 1.01 -0.89 -4.99 121.20 112.82 1baw s ILE 74 Ca 0.23 -0.22 -0.22 0.00 0.00 0.00 0.00 60.65 60.45 1baw s ILE 74 Cb -0.11 -0.64 0.03 0.00 0.01 0.00 0.00 42.46 41.75 1baw s ILE 74 CO 0.16 -0.31 0.74 0.42 0.00 0.00 0.00 174.94 175.94 1baw s THR 75 N 2.17 4.71 -1.22 2.92 -4.23 -1.26 -1.96 115.64 116.77 1baw s THR 75 Ca 0.04 0.25 -0.19 0.00 -1.18 0.00 0.00 61.69 60.60 1baw s THR 75 Cb -0.16 -4.30 -0.01 0.00 1.34 0.00 0.00 72.50 69.37 1baw s THR 75 CO -0.13 -0.71 1.90 0.49 -0.54 0.00 0.00 174.62 175.64 1baw n PHE 76 N 6.58 3.55 -0.68 3.99 3.01 -0.59 -4.96 117.46 128.35 1baw n PHE 76 Ca 0.00 -2.34 -0.15 0.00 1.01 0.00 0.00 57.45 55.98 1baw n PHE 76 Cb 0.48 -2.50 0.13 0.00 -0.01 0.00 0.00 39.48 37.58 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 9.57 -1.74 0.31 4.37 3.41 -1.26 -0.02 113.62 128.26 1baw n SER 77 Ca 0.48 -0.78 0.18 0.00 -0.26 0.00 0.00 58.87 58.50 1baw n SER 77 Cb 0.44 -0.49 1.03 0.00 -0.26 0.00 0.00 64.21 64.92 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 -1.98 0.00 -0.49 4.04 4.64 -1.93 -2.67 113.55 115.16 1baw h SER 78 Ca -0.20 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.09 1baw h SER 78 Cb 0.62 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.69 1baw h SER 78 CO 0.13 0.00 0.21 0.44 -0.87 0.00 0.00 176.83 176.74 1baw h ASP 79 N 0.00 0.66 -3.18 4.97 5.19 -1.97 -3.43 116.42 118.66 1baw h ASP 79 Ca 0.00 -0.16 -0.53 0.00 -0.62 0.00 0.00 57.03 55.72 1baw h ASP 79 Cb 0.00 -0.17 0.01 0.00 0.18 0.00 0.00 39.33 39.35 1baw h ASP 79 CO -0.00 0.63 0.62 -0.36 -3.12 0.00 0.00 179.24 177.01 1baw s PHE 80 N -5.60 3.37 1.03 4.55 0.40 -1.01 -5.02 117.98 115.70 1baw s PHE 80 Ca -0.13 1.20 -0.12 0.00 -0.60 0.00 0.00 56.93 57.29 1baw s PHE 80 Cb 0.11 -3.51 0.21 0.00 0.51 0.00 0.00 43.02 40.34 1baw s PHE 80 CO 0.77 -1.64 1.07 -2.14 0.70 0.00 0.00 175.22 173.98 1baw s PRO 81 N 0.85 0.12 0.06 0.24 0.02 -1.26 -4.89 135.00 130.13 1baw s PRO 81 Ca 0.60 0.96 -0.08 0.00 0.02 0.00 0.00 61.00 62.49 1baw s PRO 81 Cb -0.32 -1.67 -0.05 0.00 0.02 0.00 0.00 34.50 32.48 1baw s PRO 81 CO 0.31 -3.06 0.35 0.00 -0.33 0.00 0.00 177.00 174.27 1baw s ALA 82 N -2.66 3.77 0.00 -1.55 0.00 -1.26 -4.90 121.76 115.17 1baw s ALA 82 Ca 0.67 -0.46 0.00 0.00 0.00 0.00 0.00 51.96 52.17 1baw s ALA 82 Cb -0.22 -2.19 0.00 0.00 0.00 0.00 0.00 23.12 20.71 1baw s ALA 82 CO 0.61 0.60 0.00 0.41 0.00 0.00 0.00 175.76 177.38 1baw n GLY 83 N 0.92 0.47 3.81 0.00 0.00 -0.65 -4.85 105.19 104.87 1baw n GLY 83 Ca -0.09 -1.81 -0.38 0.00 0.00 0.00 0.00 46.02 43.74 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 -1.77 4.96 -0.29 2.61 -4.23 -1.26 -1.14 115.64 114.52 1baw s THR 84 Ca 0.00 0.98 0.02 0.00 -1.18 0.00 0.00 61.69 61.52 1baw s THR 84 Cb 0.00 -3.79 0.07 0.00 1.34 0.00 0.00 72.50 70.11 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 -0.77 3.37 -0.14 3.99 1.51 0.25 -4.11 117.35 121.44 1baw s TYR 85 Ca 0.26 -2.37 -0.14 0.00 -1.01 0.00 0.00 57.07 53.81 1baw s TYR 85 Cb -0.17 -2.18 -0.05 0.00 -0.11 0.00 0.00 41.96 39.45 1baw s TYR 85 CO 0.15 -0.88 0.32 0.99 -1.11 0.00 0.00 175.55 175.01 1baw s THR 86 N 1.10 5.28 0.27 -0.71 2.01 -0.83 -0.45 115.64 122.31 1baw s THR 86 Ca -0.04 0.61 0.02 0.00 0.31 0.00 0.00 61.69 62.59 1baw s THR 86 Cb -0.20 -3.65 -0.05 0.00 0.01 0.00 0.00 72.50 68.61 1baw s THR 86 CO -0.05 0.41 0.08 -0.72 -0.69 0.00 0.00 174.62 173.65 1baw s TYR 87 N 0.28 1.66 0.24 4.92 1.13 -0.98 -4.28 117.35 120.33 1baw s TYR 87 Ca 0.18 -1.09 -0.15 0.00 -1.41 0.00 0.00 57.07 54.60 1baw s TYR 87 Cb -0.13 -1.01 0.01 0.00 -1.10 0.00 0.00 41.96 39.72 1baw s TYR 87 CO 0.05 -0.21 0.54 1.52 -2.51 0.00 0.00 175.55 174.94 1baw s TYR 88 N -3.59 0.16 -0.27 -3.49 1.13 -0.46 -0.78 117.35 110.05 1baw s TYR 88 Ca 0.36 -0.55 -0.07 0.00 -1.41 0.00 0.00 57.07 55.41 1baw s TYR 88 Cb 0.08 0.33 -0.01 0.00 -1.10 0.00 0.00 41.96 41.26 1baw s TYR 88 CO 0.14 -1.03 0.08 0.00 -2.51 0.00 0.00 175.55 172.22 1baw h ALA 90 N 8.24 0.17 0.00 0.00 0.00 -1.92 -1.03 119.26 124.72 1baw h ALA 90 Ca -0.36 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.45 1baw h ALA 90 Cb 1.16 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.89 1baw h ALA 90 CO 0.59 -0.24 -0.01 -1.00 0.00 0.00 0.00 179.25 178.59 1baw h PRO 91 N 0.05 0.00 -0.20 0.00 0.13 -1.94 -3.06 132.00 126.98 1baw h PRO 91 Ca 0.04 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 65.02 1baw h PRO 91 Cb 0.18 0.00 -0.15 0.00 0.13 0.00 0.00 31.00 31.15 1baw h PRO 91 CO -0.00 0.01 -0.65 0.72 -0.23 0.00 0.00 178.00 177.85 1baw n HIS 92 N -3.12 0.71 -0.12 1.56 8.25 -1.06 -4.75 115.22 116.70 1baw n HIS 92 Ca -0.01 -1.61 -0.13 0.00 -0.26 0.00 0.00 57.72 55.72 1baw n HIS 92 Cb 0.24 -0.26 -0.02 0.00 1.12 0.00 0.00 29.99 31.07 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 1.34 0.87 0.00 -0.41 2.43 -1.09 -2.66 114.38 114.87 1baw h ARG 93 Ca 0.07 -0.44 -0.02 0.00 -0.81 0.00 0.00 59.98 58.78 1baw h ARG 93 Cb 1.22 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.77 1baw h ARG 93 CO 0.20 1.08 -0.12 0.78 -1.51 0.00 0.00 179.97 180.40 1baw h GLY 94 N 0.68 0.00 1.27 2.80 0.00 -1.85 -0.98 103.07 104.99 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 2.60 -2.30 3.60 0.00 -1.08 -4.91 120.51 116.14 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 -1.44 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 1.26 0.57 3.48 0.00 0.00 -0.37 -4.95 105.19 105.17 1baw n GLY 96 Ca 0.15 -0.72 -0.43 0.00 0.00 0.00 0.00 46.02 45.03 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 -1.01 3.23 -4.35 1.61 0.00 -1.02 -4.92 117.12 110.66 1baw n MET 97 Ca -0.01 -3.39 -0.29 0.00 -0.00 0.00 0.00 57.70 54.02 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 2.60 0.32 1.12 1.01 -1.26 -2.40 120.40 125.21 1baw s VAL 98 Ca 0.50 -1.68 0.03 0.00 0.00 0.00 0.00 61.98 60.84 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 0.05 0.14 -0.83 0.00 0.00 0.00 175.10 174.51 1baw s GLY 99 N -2.24 2.16 -0.24 4.51 0.00 0.04 -4.64 107.32 106.90 1baw s GLY 99 Ca 0.17 -1.70 -0.13 0.00 0.00 0.00 0.00 44.72 43.07 1baw s GLY 99 CO 0.09 -1.65 0.58 1.25 0.00 0.00 0.00 173.10 173.37 1baw s LYS 100 N -3.81 0.57 -0.15 2.90 2.20 0.09 -2.31 119.74 119.23 1baw s LYS 100 Ca 0.34 1.12 0.02 0.00 -0.36 0.00 0.00 55.97 57.08 1baw s LYS 100 Cb 0.05 0.21 0.01 0.00 -1.51 0.00 0.00 37.83 36.59 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 1.82 2.13 -0.29 5.43 1.01 0.40 -1.65 121.20 130.06 1baw s ILE 101 Ca -0.09 -0.95 -0.06 0.00 0.00 0.00 0.00 60.65 59.56 1baw s ILE 101 Cb -0.07 -1.87 0.02 0.00 0.01 0.00 0.00 42.46 40.55 1baw s ILE 101 CO -0.17 0.54 0.05 -0.89 0.00 0.00 0.00 174.94 174.48 1baw s THR 102 N 0.92 3.73 -0.43 2.92 2.01 0.06 0.87 115.64 125.72 1baw s THR 102 Ca -0.04 -0.81 -0.18 0.00 0.31 0.00 0.00 61.69 60.97 1baw s THR 102 Cb -0.15 -2.94 0.03 0.00 0.01 0.00 0.00 72.50 69.45 1baw s THR 102 CO -0.04 0.07 0.46 -0.69 -0.69 0.00 0.00 174.62 173.73 1baw s VAL 103 N 1.45 5.07 0.03 3.82 1.01 -0.29 -0.21 120.40 131.27 1baw s VAL 103 Ca 0.02 -0.37 -0.25 0.00 0.00 0.00 0.00 61.98 61.38 1baw s VAL 103 Cb -0.17 -4.07 -0.05 0.00 0.00 0.00 0.00 36.38 32.08 1baw s VAL 103 CO 0.01 -0.47 0.75 -1.61 0.00 0.00 0.00 175.10 173.79 1baw s GLU 104 N 2.18 4.48 0.00 2.72 2.02 -0.46 -1.64 118.70 128.00 1baw s GLU 104 Ca 0.12 1.03 0.00 0.00 0.02 0.00 0.00 54.97 56.14 1baw s GLU 104 Cb -0.17 -3.37 0.00 0.00 0.10 0.00 0.00 34.13 30.68 1baw s GLU 104 CO 0.13 0.26 0.00 0.41 0.02 0.00 0.00 175.26 176.08