#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fwj s ILE 2 N 0.00 1.17 0.15 1.12 1.01 -1.26 -5.10 121.20 118.29 1fwj s ILE 2 Ca 0.00 -0.70 -0.34 0.00 0.00 0.00 0.00 60.65 59.61 1fwj s ILE 2 Cb 0.00 -1.35 -0.15 0.00 0.01 0.00 0.00 42.46 40.97 1fwj s ILE 2 CO 0.00 0.11 1.38 -2.65 0.00 0.00 0.00 174.94 173.79 1fwj n PRO 3 N 4.85 1.57 -1.33 2.79 -0.02 -1.26 -1.91 135.00 139.68 1fwj n PRO 3 Ca -0.12 0.56 -0.11 0.00 -2.02 0.00 0.00 63.50 61.81 1fwj n PRO 3 Cb 0.47 -2.22 -0.05 0.00 -0.02 0.00 0.00 33.50 31.69 1fwj n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1fwj n GLY 4 N 2.63 1.18 3.75 -1.23 0.00 -1.26 -4.97 105.19 105.29 1fwj n GLY 4 Ca 0.16 -0.16 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 1fwj n GLY 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1fwj s GLU 5 N -2.84 2.89 0.21 1.61 -1.05 -0.80 -5.03 118.70 113.69 1fwj s GLU 5 Ca 0.00 1.77 -0.01 0.00 -0.15 0.00 0.00 54.97 56.58 1fwj s GLU 5 Cb 0.00 -1.92 -0.04 0.00 -0.44 0.00 0.00 34.13 31.72 1fwj s GLU 5 CO 0.00 -1.26 0.41 0.71 0.95 0.00 0.00 175.26 176.07 1fwj s TYR 6 N -1.71 3.48 -0.54 4.83 4.12 -1.26 -5.04 117.35 121.23 1fwj s TYR 6 Ca 0.76 0.36 0.04 0.00 0.02 0.00 0.00 57.07 58.25 1fwj s TYR 6 Cb -0.29 -1.87 0.17 0.00 -1.52 0.00 0.00 41.96 38.45 1fwj s TYR 6 CO 0.35 0.36 0.41 1.58 0.02 0.00 0.00 175.55 178.26 1fwj n HIS 7 N -0.71 0.82 -2.47 2.71 -0.00 -1.26 -5.09 115.22 109.22 1fwj n HIS 7 Ca -0.05 -3.73 -0.42 0.00 -0.00 0.00 0.00 57.72 53.53 1fwj n HIS 7 Cb 0.54 -0.11 -0.03 0.00 -0.00 0.00 0.00 29.99 30.39 1fwj n HIS 7 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 1fwj s VAL 8 N -0.59 4.14 0.26 3.57 1.01 -1.26 -5.01 120.40 122.52 1fwj s VAL 8 Ca 0.30 1.56 -0.29 0.00 0.00 0.00 0.00 61.98 63.54 1fwj s VAL 8 Cb 0.01 -4.00 -0.09 0.00 0.00 0.00 0.00 36.38 32.30 1fwj s VAL 8 CO -0.19 0.13 0.99 -1.59 0.00 0.00 0.00 175.10 174.44 1fwj s LYS 9 N 0.94 4.75 0.57 2.72 -2.85 -1.26 -5.01 119.74 119.61 1fwj s LYS 9 Ca 0.57 1.56 -0.19 0.00 -1.00 0.00 0.00 55.97 56.90 1fwj s LYS 9 Cb -0.28 -3.19 -0.04 0.00 -2.06 0.00 0.00 37.83 32.26 1fwj s LYS 9 CO 0.29 0.40 1.21 -1.25 0.10 0.00 0.00 175.35 176.10 1fwj s PRO 10 N -1.37 3.08 0.00 1.78 0.04 -1.26 -4.94 135.00 132.32 1fwj s PRO 10 Ca 0.43 1.84 0.00 0.00 0.04 0.00 0.00 61.00 63.32 1fwj s PRO 10 Cb -0.27 -2.00 0.00 0.00 0.04 0.00 0.00 34.50 32.27 1fwj s PRO 10 CO 0.33 -1.13 0.00 0.41 0.04 0.00 0.00 177.00 176.66 1fwj n GLY 11 N 0.50 0.85 3.09 0.56 0.00 -1.26 -5.13 105.19 103.80 1fwj n GLY 11 Ca 0.13 -1.81 -0.07 0.00 0.00 0.00 0.00 46.02 44.26 1fwj n GLY 11 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1fwj s GLN 12 N -2.00 0.61 -0.12 1.61 -0.21 -1.26 -5.15 119.66 113.14 1fwj s GLN 12 Ca 0.00 -1.20 -0.00 0.00 0.02 0.00 0.00 55.36 54.18 1fwj s GLN 12 Cb 0.00 0.21 -0.02 0.00 1.00 0.00 0.00 33.01 34.20 1fwj s GLN 12 CO 0.00 -0.11 -0.12 0.42 -2.12 0.00 0.00 175.29 173.36 1fwj s ILE 13 N -3.86 3.17 -0.18 1.08 -1.09 -1.26 -5.10 121.20 113.97 1fwj s ILE 13 Ca 0.06 -0.63 -0.17 0.00 -2.23 0.00 0.00 60.65 57.69 1fwj s ILE 13 Cb 0.07 -2.33 -0.04 0.00 -1.58 0.00 0.00 42.46 38.59 1fwj s ILE 13 CO -0.10 0.53 0.43 0.00 -1.23 0.00 0.00 174.94 174.57 1fwj s ALA 14 N 0.17 3.54 -0.02 9.38 0.00 -1.26 -5.07 121.76 128.50 1fwj s ALA 14 Ca -0.07 -0.44 -0.02 0.00 0.00 0.00 0.00 51.96 51.43 1fwj s ALA 14 Cb -0.15 -2.65 -0.04 0.00 0.00 0.00 0.00 23.12 20.28 1fwj s ALA 14 CO 0.05 -0.24 0.14 -0.51 0.00 0.00 0.00 175.76 175.19 1fwj s LEU 15 N 1.19 4.21 -1.47 0.00 1.43 -1.26 -4.60 118.68 118.19 1fwj s LEU 15 Ca 0.21 0.29 -0.07 0.00 -1.03 0.00 0.00 54.13 53.53 1fwj s LEU 15 Cb -0.15 -2.43 0.05 0.00 0.03 0.00 0.00 46.19 43.69 1fwj s LEU 15 CO 0.08 0.28 0.71 0.59 0.23 0.00 0.00 176.35 178.24 1fwj n ASN 16 N 1.16 -2.25 -4.77 2.29 5.03 -1.26 -4.93 115.26 110.52 1fwj n ASN 16 Ca -0.13 -0.90 -0.36 0.00 0.87 0.00 0.00 54.58 54.06 1fwj n ASN 16 Cb 0.53 -3.48 -0.01 0.00 -1.02 0.00 0.00 39.78 35.80 1fwj n ASN 16 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1fwj s THR 17 N -3.59 3.20 -0.40 3.41 -4.23 -1.26 -3.59 115.64 109.17 1fwj s THR 17 Ca 0.31 0.86 0.00 0.00 -1.18 0.00 0.00 61.69 61.67 1fwj s THR 17 Cb -0.16 -3.41 0.00 0.00 1.34 0.00 0.00 72.50 70.27 1fwj s THR 17 CO 0.86 -0.05 0.00 0.61 -0.54 0.00 0.00 174.62 175.50 1fwj n GLY 18 N 0.34 0.61 3.27 3.99 0.00 -1.26 -5.04 105.19 107.10 1fwj n GLY 18 Ca 0.08 -0.88 -0.25 0.00 0.00 0.00 0.00 46.02 44.97 1fwj n GLY 18 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1fwj s ARG 19 N -2.58 1.33 0.28 1.61 0.52 -1.24 -5.11 118.95 113.76 1fwj s ARG 19 Ca 0.00 -1.02 -0.30 0.00 -0.52 0.00 0.00 55.73 53.90 1fwj s ARG 19 Cb 0.00 -1.49 -0.11 0.00 0.52 0.00 0.00 34.95 33.87 1fwj s ARG 19 CO 0.00 0.37 1.51 0.00 0.02 0.00 0.00 175.30 177.20 1fwj s ALA 20 N -0.91 3.68 0.19 2.13 0.00 -1.26 -4.87 121.76 120.72 1fwj s ALA 20 Ca 0.07 1.46 0.02 0.00 0.00 0.00 0.00 51.96 53.51 1fwj s ALA 20 Cb -0.09 -3.60 -0.05 0.00 0.00 0.00 0.00 23.12 19.38 1fwj s ALA 20 CO 0.03 -0.87 0.00 0.95 0.00 0.00 0.00 175.76 175.86 1fwj s THR 21 N -0.09 0.78 -0.01 0.00 -4.23 -1.26 -1.19 115.64 109.64 1fwj s THR 21 Ca 0.61 -2.00 -0.28 0.00 -1.18 0.00 0.00 61.69 58.84 1fwj s THR 21 Cb -0.45 -2.19 0.07 0.00 1.34 0.00 0.00 72.50 71.27 1fwj s THR 21 CO 0.47 -0.43 0.63 0.00 -0.54 0.00 0.00 174.62 174.75 1fwj s ARG 23 N -1.62 3.13 -0.01 0.00 0.52 -1.26 0.31 118.95 120.02 1fwj s ARG 23 Ca -0.09 -0.46 -0.01 0.00 -0.52 0.00 0.00 55.73 54.65 1fwj s ARG 23 Cb -0.01 -2.90 0.01 0.00 0.52 0.00 0.00 34.95 32.57 1fwj s ARG 23 CO 0.06 0.65 0.03 0.08 0.02 0.00 0.00 175.30 176.14 1fwj s VAL 24 N -1.23 -0.01 -0.15 3.52 1.01 -0.29 -4.97 120.40 118.28 1fwj s VAL 24 Ca 0.24 0.04 -0.20 0.00 0.00 0.00 0.00 61.98 62.06 1fwj s VAL 24 Cb -0.12 -0.06 -0.03 0.00 0.00 0.00 0.00 36.38 36.17 1fwj s VAL 24 CO 0.15 0.02 0.59 -0.69 0.00 0.00 0.00 175.10 175.17 1fwj s VAL 25 N 0.23 5.08 -0.02 2.92 1.01 -1.26 -0.87 120.40 127.49 1fwj s VAL 25 Ca -0.02 1.15 0.06 0.00 0.00 0.00 0.00 61.98 63.17 1fwj s VAL 25 Cb -0.03 -3.92 -0.01 0.00 0.00 0.00 0.00 36.38 32.42 1fwj s VAL 25 CO -0.01 0.21 -0.21 -0.69 0.00 0.00 0.00 175.10 174.41 1fwj s VAL 26 N 1.27 1.65 -0.05 2.92 1.01 0.81 -4.59 120.40 123.42 1fwj s VAL 26 Ca 0.29 -0.88 0.03 0.00 0.00 0.00 0.00 61.98 61.42 1fwj s VAL 26 Cb -0.16 -1.38 0.01 0.00 0.00 0.00 0.00 36.38 34.85 1fwj s VAL 26 CO 0.12 0.47 -0.13 -0.70 0.00 0.00 0.00 175.10 174.86 1fwj s GLU 27 N -0.37 1.59 -0.48 2.72 2.12 -0.64 -0.49 118.70 123.15 1fwj s GLU 27 Ca 0.05 -0.44 -0.26 0.00 0.36 0.00 0.00 54.97 54.69 1fwj s GLU 27 Cb -0.09 -1.35 0.03 0.00 0.26 0.00 0.00 34.13 32.98 1fwj s GLU 27 CO 0.00 0.09 0.95 1.21 -0.54 0.00 0.00 175.26 176.97 1fwj s ASN 28 N 0.45 6.48 0.00 -1.70 2.47 0.81 -0.21 114.94 123.24 1fwj s ASN 28 Ca -0.10 0.08 0.26 0.00 0.42 0.00 0.00 52.86 53.51 1fwj s ASN 28 Cb -0.14 -2.46 0.61 0.00 -1.45 0.00 0.00 41.25 37.81 1fwj s ASN 28 CO 0.03 -1.10 1.48 1.41 -3.72 0.00 0.00 177.10 175.20 1fwj n HIS 29 N 7.30 0.00 -2.08 0.43 8.25 0.37 -0.76 115.22 128.72 1fwj n HIS 29 Ca 0.06 0.00 -0.28 0.00 -0.26 0.00 0.00 57.72 57.24 1fwj n HIS 29 Cb 0.48 -0.03 0.12 0.00 1.12 0.00 0.00 29.99 31.68 1fwj n HIS 29 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1fwj s GLY 30 N -2.22 1.71 0.00 -1.41 0.00 -1.25 -4.90 107.32 99.26 1fwj s GLY 30 Ca 0.29 -1.07 0.23 0.00 0.00 0.00 0.00 44.72 44.17 1fwj s GLY 30 CO 0.42 -0.49 1.37 2.09 0.00 0.00 0.00 173.10 176.49 1fwj n ASP 31 N -3.31 3.39 -4.18 1.64 5.68 -1.26 -4.07 116.55 114.44 1fwj n ASP 31 Ca 0.12 -1.99 -0.19 0.00 -0.50 0.00 0.00 54.79 52.22 1fwj n ASP 31 Cb 0.60 -0.21 -0.12 0.00 -1.14 0.00 0.00 41.12 40.25 1fwj n ASP 31 CO 0.00 0.00 0.00 -0.13 -1.33 0.00 0.00 177.20 175.74 1fwj s ARG 32 N -1.57 0.86 0.58 0.11 0.52 -1.26 -4.84 118.95 113.36 1fwj s ARG 32 Ca 0.37 -0.94 -0.20 0.00 -0.52 0.00 0.00 55.73 54.44 1fwj s ARG 32 Cb 0.22 -0.90 -0.04 0.00 0.52 0.00 0.00 34.95 34.76 1fwj s ARG 32 CO 0.31 0.20 1.28 -1.25 0.02 0.00 0.00 175.30 175.87 1fwj s PRO 33 N -1.66 2.96 -0.07 3.54 0.04 -1.26 -4.49 135.00 134.06 1fwj s PRO 33 Ca -0.01 2.03 0.01 0.00 0.04 0.00 0.00 61.00 63.06 1fwj s PRO 33 Cb -0.10 -2.05 0.02 0.00 0.04 0.00 0.00 34.50 32.42 1fwj s PRO 33 CO 0.02 -1.27 -0.06 0.42 0.04 0.00 0.00 177.00 176.16 1fwj s ILE 34 N -1.43 0.74 -0.12 0.56 1.01 -0.66 -5.00 121.20 116.29 1fwj s ILE 34 Ca 0.76 -0.19 0.02 0.00 0.00 0.00 0.00 60.65 61.24 1fwj s ILE 34 Cb -0.36 -0.76 -0.00 0.00 0.01 0.00 0.00 42.46 41.35 1fwj s ILE 34 CO 0.40 0.29 -0.20 -1.58 0.00 0.00 0.00 174.94 173.85 1fwj s GLN 35 N 1.24 3.15 -0.10 2.79 0.74 -1.26 0.09 119.66 126.31 1fwj s GLN 35 Ca -0.05 -0.81 -0.00 0.00 0.05 0.00 0.00 55.36 54.55 1fwj s GLN 35 Cb -0.14 -2.46 -0.03 0.00 1.10 0.00 0.00 33.01 31.49 1fwj s GLN 35 CO -0.02 0.12 -0.09 0.08 -0.55 0.00 0.00 175.29 174.83 1fwj s VAL 36 N 0.53 3.52 0.62 1.34 1.01 -0.03 -4.95 120.40 122.44 1fwj s VAL 36 Ca -0.12 -0.52 -0.09 0.00 0.00 0.00 0.00 61.98 61.24 1fwj s VAL 36 Cb -0.17 -2.46 -0.01 0.00 0.00 0.00 0.00 36.38 33.74 1fwj s VAL 36 CO 0.04 0.56 0.98 -0.83 0.00 0.00 0.00 175.10 175.86 1fwj s GLY 37 N -0.27 1.61 0.29 4.51 0.00 -1.26 -1.65 107.32 110.55 1fwj s GLY 37 Ca 0.03 -0.36 -0.02 0.00 0.00 0.00 0.00 44.72 44.37 1fwj s GLY 37 CO 0.03 -0.07 1.93 1.48 0.00 0.00 0.00 173.10 176.46 1fwj h SER 38 N -0.31 0.99 -0.59 1.64 4.64 -1.77 -3.04 113.55 115.12 1fwj h SER 38 Ca -0.45 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 60.86 1fwj h SER 38 Cb 1.23 -0.23 0.00 0.00 -0.31 0.00 0.00 62.40 63.09 1fwj h SER 38 CO 0.62 0.67 0.00 1.41 -0.87 0.00 0.00 176.83 178.67 1fwj n HIS 39 N -4.45 0.83 -2.61 4.77 8.25 -1.26 -2.95 115.22 117.80 1fwj n HIS 39 Ca 0.12 -0.51 -0.39 0.00 -0.26 0.00 0.00 57.72 56.68 1fwj n HIS 39 Cb 0.11 -0.03 -0.05 0.00 1.12 0.00 0.00 29.99 31.14 1fwj n HIS 39 CO 0.00 0.00 0.00 -0.47 0.64 0.00 0.00 176.34 176.51 1fwj s TYR 40 N -1.09 3.61 -0.60 4.41 5.04 -1.15 -4.94 117.35 122.63 1fwj s TYR 40 Ca 0.40 1.75 -0.27 0.00 -2.44 0.00 0.00 57.07 56.51 1fwj s TYR 40 Cb 0.21 -3.11 -0.02 0.00 0.35 0.00 0.00 41.96 39.40 1fwj s TYR 40 CO 0.26 -0.21 1.81 -1.58 -1.34 0.00 0.00 175.55 174.50 1fwj s HIS 41 N -1.38 1.72 0.30 4.97 5.65 -1.26 -4.45 115.29 120.84 1fwj s HIS 41 Ca 0.48 0.72 0.05 0.00 0.25 0.00 0.00 55.06 56.57 1fwj s HIS 41 Cb -0.26 -4.13 0.75 0.00 -1.18 0.00 0.00 32.58 27.76 1fwj s HIS 41 CO 0.32 -2.32 1.74 0.35 -0.65 0.00 0.00 174.74 174.19 1fwj h PHE 42 N 14.47 0.92 0.00 3.88 3.57 -1.66 0.83 116.94 138.95 1fwj h PHE 42 Ca -0.26 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.27 1fwj h PHE 42 Cb 1.15 -0.26 0.00 0.00 2.79 0.00 0.00 35.95 39.64 1fwj h PHE 42 CO 1.04 0.11 0.00 0.00 -2.23 0.00 0.00 178.31 177.24 1fwj h ALA 43 N 1.67 1.00 -0.22 2.41 0.00 -1.78 -1.84 119.26 120.50 1fwj h ALA 43 Ca 0.58 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.47 1fwj h ALA 43 Cb 1.00 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.78 1fwj h ALA 43 CO -0.44 0.00 -0.01 0.39 0.00 0.00 0.00 179.25 179.19 1fwj n GLU 44 N -2.36 2.54 -0.98 0.00 1.02 0.28 -4.97 120.64 116.17 1fwj n GLU 44 Ca -0.02 -2.82 -0.30 0.00 -0.02 0.00 0.00 57.16 54.00 1fwj n GLU 44 Cb 0.04 -1.78 0.25 0.00 -0.02 0.00 0.00 31.44 29.93 1fwj n GLU 44 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1fwj s VAL 45 N -2.87 1.56 0.03 2.62 -7.23 -0.70 -4.49 120.40 109.33 1fwj s VAL 45 Ca 0.41 0.00 -0.37 0.00 -1.81 0.00 0.00 61.98 60.21 1fwj s VAL 45 Cb 0.34 -2.43 -0.16 0.00 0.56 0.00 0.00 36.38 34.69 1fwj s VAL 45 CO 0.07 0.00 1.45 -3.20 -0.31 0.00 0.00 175.10 173.12 1fwj n ASN 46 N -4.87 2.01 0.27 4.85 2.85 -1.26 -4.84 115.26 114.27 1fwj n ASN 46 Ca 0.13 1.10 0.14 0.00 -0.11 0.00 0.00 54.58 55.84 1fwj n ASN 46 Cb 0.59 -1.22 0.74 0.00 1.24 0.00 0.00 39.78 41.14 1fwj n ASN 46 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1fwj h PRO 47 N 5.32 0.00 0.00 1.20 0.11 -1.99 -1.45 132.00 135.20 1fwj h PRO 47 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 1fwj h PRO 47 Cb 1.32 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.43 1fwj h PRO 47 CO 0.83 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.62 1fwj h ALA 48 N 1.52 1.00 -2.16 -0.75 0.00 -1.95 -3.42 119.26 113.49 1fwj h ALA 48 Ca 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 54.91 54.32 1fwj h ALA 48 Cb 0.43 0.00 -0.09 0.00 0.00 0.00 0.00 17.79 18.14 1fwj h ALA 48 CO 0.00 0.00 0.55 -0.51 0.00 0.00 0.00 179.25 179.29 1fwj s LEU 49 N -5.48 4.05 -0.15 0.00 1.43 -0.55 -0.48 118.68 117.50 1fwj s LEU 49 Ca 0.05 0.86 -0.15 0.00 -1.03 0.00 0.00 54.13 53.86 1fwj s LEU 49 Cb 0.09 -3.25 -0.04 0.00 0.03 0.00 0.00 46.19 43.01 1fwj s LEU 49 CO 0.55 -0.68 0.34 -0.75 0.23 0.00 0.00 176.35 176.04 1fwj s LYS 50 N 3.15 4.27 -0.00 1.70 2.20 0.71 -4.91 119.74 126.85 1fwj s LYS 50 Ca 0.37 0.18 -0.29 0.00 -0.36 0.00 0.00 55.97 55.87 1fwj s LYS 50 Cb -0.14 -3.44 0.11 0.00 -1.51 0.00 0.00 37.83 32.85 1fwj s LYS 50 CO 0.12 0.20 1.27 -0.59 -0.36 0.00 0.00 175.35 175.99 1fwj s PHE 51 N 0.56 -0.00 -0.92 4.03 -0.12 -1.26 -1.62 117.98 118.65 1fwj s PHE 51 Ca 0.19 -0.13 -0.24 0.00 -0.05 0.00 0.00 56.93 56.70 1fwj s PHE 51 Cb -0.13 0.56 0.02 0.00 -0.63 0.00 0.00 43.02 42.84 1fwj s PHE 51 CO 0.05 -0.32 1.55 0.34 -0.05 0.00 0.00 175.22 176.79 1fwj s ASP 52 N -3.40 6.08 0.44 1.98 -1.08 -1.26 -4.82 116.67 114.62 1fwj s ASP 52 Ca 0.22 -0.99 0.15 0.00 -0.52 0.00 0.00 52.55 51.40 1fwj s ASP 52 Cb 0.02 -2.56 0.99 0.00 -1.46 0.00 0.00 42.92 39.91 1fwj s ASP 52 CO -0.02 -1.88 1.98 0.03 0.52 0.00 0.00 175.17 175.81 1fwj h ARG 53 N 10.49 0.00 -0.54 4.34 2.47 -1.97 -2.70 114.38 126.46 1fwj h ARG 53 Ca 0.06 0.00 -0.05 0.00 -1.26 0.00 0.00 59.98 58.74 1fwj h ARG 53 Cb 1.03 0.00 -0.03 0.00 -1.65 0.00 0.00 29.97 29.32 1fwj h ARG 53 CO 1.34 0.19 0.15 0.37 0.56 0.00 0.00 179.97 182.59 1fwj h GLN 54 N 0.00 0.82 -0.02 0.04 4.15 -1.95 -2.86 115.11 115.29 1fwj h GLN 54 Ca -0.00 -0.16 -0.21 0.00 0.77 0.00 0.00 58.65 59.05 1fwj h GLN 54 Cb 0.35 -0.13 -0.00 0.00 0.21 0.00 0.00 27.48 27.91 1fwj h GLN 54 CO 0.03 0.73 -0.87 0.37 -1.93 0.00 0.00 178.83 177.15 1fwj h GLN 55 N 0.80 0.38 -0.12 1.69 5.75 -1.90 -3.24 115.11 118.48 1fwj h GLN 55 Ca 0.18 -0.38 0.00 0.00 -0.15 0.00 0.00 58.65 58.30 1fwj h GLN 55 Cb 0.26 0.10 0.00 0.00 1.07 0.00 0.00 27.48 28.91 1fwj h GLN 55 CO -0.01 1.05 0.00 0.00 -2.65 0.00 0.00 178.83 177.22 1fwj n ALA 56 N -2.52 2.50 -2.14 3.38 0.00 -1.09 -4.88 120.51 115.76 1fwj n ALA 56 Ca -0.06 -0.09 -0.43 0.00 0.00 0.00 0.00 53.44 52.87 1fwj n ALA 56 Cb 0.80 -1.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.22 1fwj n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1fwj s ALA 57 N -1.87 3.32 0.00 0.00 0.00 -1.16 -2.33 121.76 119.71 1fwj s ALA 57 Ca 0.03 0.47 0.00 0.00 0.00 0.00 0.00 51.96 52.47 1fwj s ALA 57 Cb 0.02 -3.83 0.00 0.00 0.00 0.00 0.00 23.12 19.31 1fwj s ALA 57 CO 0.02 -1.86 0.00 0.41 0.00 0.00 0.00 175.76 174.33 1fwj n GLY 58 N 4.55 0.57 3.56 0.00 0.00 -1.26 -5.02 105.19 107.59 1fwj n GLY 58 Ca 0.18 -0.51 -0.24 0.00 0.00 0.00 0.00 46.02 45.45 1fwj n GLY 58 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1fwj s TYR 59 N -2.00 2.48 0.20 1.61 2.02 -0.99 -0.78 117.35 119.89 1fwj s TYR 59 Ca 0.00 -0.31 -0.02 0.00 -0.37 0.00 0.00 57.07 56.37 1fwj s TYR 59 Cb 0.00 -1.15 -0.04 0.00 -0.40 0.00 0.00 41.96 40.37 1fwj s TYR 59 CO 0.00 0.64 0.15 -0.98 -1.57 0.00 0.00 175.55 173.79 1fwj s ARG 60 N -3.60 1.20 0.20 -0.62 1.70 -0.19 -2.07 118.95 115.56 1fwj s ARG 60 Ca 0.31 -1.59 -0.31 0.00 -0.47 0.00 0.00 55.73 53.68 1fwj s ARG 60 Cb -0.05 0.28 -0.09 0.00 -0.57 0.00 0.00 34.95 34.52 1fwj s ARG 60 CO 0.17 -0.39 1.43 -0.51 -1.08 0.00 0.00 175.30 174.92 1fwj s LEU 61 N -3.14 4.39 -1.42 -1.89 1.43 -1.15 -0.36 118.68 116.52 1fwj s LEU 61 Ca 0.37 2.54 -0.09 0.00 -1.03 0.00 0.00 54.13 55.92 1fwj s LEU 61 Cb 0.07 -3.61 0.06 0.00 0.03 0.00 0.00 46.19 42.74 1fwj s LEU 61 CO 0.11 -0.69 2.42 -3.20 0.23 0.00 0.00 176.35 175.22 1fwj n ASN 62 N 3.05 6.96 -4.32 2.29 2.85 -0.29 -4.70 115.26 121.10 1fwj n ASN 62 Ca 0.09 -2.92 -0.17 0.00 -0.11 0.00 0.00 54.58 51.46 1fwj n ASN 62 Cb 0.41 -1.49 -0.10 0.00 1.24 0.00 0.00 39.78 39.84 1fwj n ASN 62 CO 0.00 0.00 0.00 0.27 -2.11 0.00 0.00 177.26 175.42 1fwj s ILE 63 N 0.82 1.55 0.41 -1.44 -4.36 -1.26 -4.94 121.20 111.98 1fwj s ILE 63 Ca 0.54 -2.16 -0.25 0.00 -0.26 0.00 0.00 60.65 58.52 1fwj s ILE 63 Cb 0.16 -2.01 -0.10 0.00 1.25 0.00 0.00 42.46 41.75 1fwj s ILE 63 CO -0.06 -0.62 1.20 -0.81 0.24 0.00 0.00 174.94 174.89 1fwj n PRO 64 N -0.34 1.79 -1.64 0.37 -0.04 -1.26 -4.84 135.00 129.03 1fwj n PRO 64 Ca -0.08 0.64 -0.50 0.00 -0.04 0.00 0.00 63.50 63.51 1fwj n PRO 64 Cb 0.61 -2.28 -0.05 0.00 -0.04 0.00 0.00 33.50 31.74 1fwj n PRO 64 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1fwj n ALA 65 N -0.21 0.23 -0.08 0.55 0.00 -1.26 -1.98 120.51 117.77 1fwj n ALA 65 Ca 0.07 0.45 0.00 0.00 0.00 0.00 0.00 53.44 53.96 1fwj n ALA 65 Cb 0.39 -2.25 0.00 0.00 0.00 0.00 0.00 19.45 17.59 1fwj n ALA 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1fwj n GLY 66 N 3.27 0.89 4.02 0.00 0.00 -1.26 -5.06 105.19 107.04 1fwj n GLY 66 Ca 0.19 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.99 1fwj n GLY 66 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1fwj s THR 67 N -2.40 2.07 0.22 2.61 -4.23 -0.84 -4.90 115.64 108.17 1fwj s THR 67 Ca 0.00 -0.79 -0.09 0.00 -1.18 0.00 0.00 61.69 59.63 1fwj s THR 67 Cb 0.00 -2.28 -0.01 0.00 1.34 0.00 0.00 72.50 71.55 1fwj s THR 67 CO 0.00 0.00 0.36 0.00 -0.54 0.00 0.00 174.62 174.44 1fwj s ALA 68 N -2.95 0.12 -0.13 3.99 0.00 -1.26 -2.21 121.76 119.32 1fwj s ALA 68 Ca 0.65 -1.06 0.02 0.00 0.00 0.00 0.00 51.96 51.57 1fwj s ALA 68 Cb -0.05 1.10 0.02 0.00 0.00 0.00 0.00 23.12 24.19 1fwj s ALA 68 CO 0.42 -0.75 -0.17 0.08 0.00 0.00 0.00 175.76 175.34 1fwj s VAL 69 N -4.04 1.69 -0.01 0.00 1.01 -0.66 -4.96 120.40 113.44 1fwj s VAL 69 Ca 0.25 -0.75 -0.06 0.00 0.00 0.00 0.00 61.98 61.43 1fwj s VAL 69 Cb 0.02 -1.54 -0.05 0.00 0.00 0.00 0.00 36.38 34.82 1fwj s VAL 69 CO 0.08 0.48 0.24 -0.60 0.00 0.00 0.00 175.10 175.30 1fwj s ARG 70 N 1.06 3.54 -0.24 2.72 3.52 -1.26 -0.85 118.95 127.44 1fwj s ARG 70 Ca -0.04 -0.12 -0.00 0.00 -0.13 0.00 0.00 55.73 55.44 1fwj s ARG 70 Cb -0.15 -3.09 0.07 0.00 -1.56 0.00 0.00 34.95 30.22 1fwj s ARG 70 CO -0.04 0.67 -0.02 -0.06 -0.81 0.00 0.00 175.30 175.04 1fwj s PHE 71 N -1.28 2.10 0.73 5.12 0.08 0.11 -4.98 117.98 119.86 1fwj s PHE 71 Ca 0.26 -1.62 -0.11 0.00 0.12 0.00 0.00 56.93 55.59 1fwj s PHE 71 Cb -0.13 -1.53 0.03 0.00 -0.57 0.00 0.00 43.02 40.82 1fwj s PHE 71 CO 0.15 -0.76 1.07 -1.21 -0.10 0.00 0.00 175.22 174.38 1fwj s GLU 72 N 1.49 2.65 0.16 0.44 0.41 -1.26 -1.65 118.70 120.94 1fwj s GLU 72 Ca -0.03 1.04 -0.34 0.00 -0.41 0.00 0.00 54.97 55.23 1fwj s GLU 72 Cb -0.18 -1.95 -0.14 0.00 -1.78 0.00 0.00 34.13 30.08 1fwj s GLU 72 CO -0.08 -1.33 1.57 -2.30 -0.49 0.00 0.00 175.26 172.63 1fwj n PRO 73 N -3.29 2.12 -0.31 0.39 -0.02 -1.26 -1.23 135.00 131.40 1fwj n PRO 73 Ca 0.08 0.77 0.00 0.00 -2.02 0.00 0.00 63.50 62.33 1fwj n PRO 73 Cb 0.53 -2.53 0.00 0.00 -0.02 0.00 0.00 33.50 31.48 1fwj n PRO 73 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1fwj n GLY 74 N 3.39 1.95 3.75 -1.23 0.00 0.06 -5.01 105.19 108.11 1fwj n GLY 74 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.78 1fwj n GLY 74 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1fwj s GLN 75 N -0.15 4.47 -0.03 1.61 0.74 -0.36 -4.65 119.66 121.28 1fwj s GLN 75 Ca 0.00 2.01 0.06 0.00 0.05 0.00 0.00 55.36 57.47 1fwj s GLN 75 Cb 0.00 -3.16 -0.01 0.00 1.10 0.00 0.00 33.01 30.94 1fwj s GLN 75 CO 0.00 -0.07 -0.21 0.21 -0.55 0.00 0.00 175.29 174.67 1fwj s LYS 76 N -1.05 1.91 -0.12 1.67 2.20 -1.26 -0.13 119.74 122.96 1fwj s LYS 76 Ca 0.50 -0.75 -0.30 0.00 -0.36 0.00 0.00 55.97 55.06 1fwj s LYS 76 Cb -0.36 -1.74 0.11 0.00 -1.51 0.00 0.00 37.83 34.34 1fwj s LYS 76 CO 0.43 0.38 0.93 -0.98 -0.36 0.00 0.00 175.35 175.75 1fwj s ARG 77 N -0.28 0.70 -0.14 4.03 1.70 0.35 -4.98 118.95 120.33 1fwj s ARG 77 Ca 0.02 0.11 -0.16 0.00 -0.47 0.00 0.00 55.73 55.23 1fwj s ARG 77 Cb -0.10 0.33 -0.04 0.00 -0.57 0.00 0.00 34.95 34.56 1fwj s ARG 77 CO 0.01 -0.23 0.37 -2.00 -1.08 0.00 0.00 175.30 172.37 1fwj s GLU 78 N -1.38 4.29 0.24 3.89 2.12 -1.26 -0.13 118.70 126.47 1fwj s GLU 78 Ca -0.02 0.25 0.11 0.00 0.36 0.00 0.00 54.97 55.66 1fwj s GLU 78 Cb -0.00 -3.43 -0.05 0.00 0.26 0.00 0.00 34.13 30.90 1fwj s GLU 78 CO 0.02 0.19 -0.20 0.14 -0.54 0.00 0.00 175.26 174.87 1fwj s VAL 79 N 0.57 2.33 -0.12 3.70 -7.23 -0.04 -4.94 120.40 114.67 1fwj s VAL 79 Ca 0.20 -2.26 -0.02 0.00 -1.81 0.00 0.00 61.98 58.09 1fwj s VAL 79 Cb -0.14 -2.20 -0.03 0.00 0.56 0.00 0.00 36.38 34.57 1fwj s VAL 79 CO 0.07 -0.34 -0.04 -0.70 -0.31 0.00 0.00 175.10 173.77 1fwj s GLU 80 N -3.26 3.31 0.17 4.82 2.12 -1.26 -1.14 118.70 123.45 1fwj s GLU 80 Ca 0.26 -0.52 0.07 0.00 0.36 0.00 0.00 54.97 55.15 1fwj s GLU 80 Cb -0.05 -2.80 -0.04 0.00 0.26 0.00 0.00 34.13 31.50 1fwj s GLU 80 CO 0.12 0.43 0.01 -0.51 -0.54 0.00 0.00 175.26 174.77 1fwj s LEU 81 N -0.15 3.34 -0.01 2.70 1.02 0.15 -1.13 118.68 124.59 1fwj s LEU 81 Ca 0.03 -0.38 0.02 0.00 0.02 0.00 0.00 54.13 53.83 1fwj s LEU 81 Cb -0.13 -2.00 -0.00 0.00 0.02 0.00 0.00 46.19 44.08 1fwj s LEU 81 CO 0.03 0.09 -0.08 0.54 0.02 0.00 0.00 176.35 176.95 1fwj s VAL 82 N -1.72 0.65 0.36 -1.59 0.11 0.51 -1.64 120.40 117.07 1fwj s VAL 82 Ca 0.28 -0.32 -0.27 0.00 -2.93 0.00 0.00 61.98 58.74 1fwj s VAL 82 Cb -0.09 -0.57 -0.09 0.00 -1.53 0.00 0.00 36.38 34.10 1fwj s VAL 82 CO 0.19 0.20 1.21 0.00 -3.33 0.00 0.00 175.10 173.37 1fwj s ALA 83 N 0.02 3.32 0.74 1.54 0.00 -0.33 -1.02 121.76 126.02 1fwj s ALA 83 Ca -0.00 1.07 -0.15 0.00 0.00 0.00 0.00 51.96 52.88 1fwj s ALA 83 Cb -0.06 -3.41 0.04 0.00 0.00 0.00 0.00 23.12 19.70 1fwj s ALA 83 CO -0.00 -0.52 1.19 -0.06 0.00 0.00 0.00 175.76 176.37 1fwj s PHE 84 N -1.27 2.09 0.00 0.00 0.08 0.04 -4.89 117.98 114.04 1fwj s PHE 84 Ca 0.52 1.61 0.00 0.00 0.12 0.00 0.00 56.93 59.18 1fwj s PHE 84 Cb -0.34 -3.43 0.00 0.00 -0.57 0.00 0.00 43.02 38.68 1fwj s PHE 84 CO 0.44 -2.51 0.00 0.00 -0.10 0.00 0.00 175.22 173.05 1fwj n ALA 85 N -2.80 0.00 -0.79 5.36 0.00 -1.26 -4.83 120.51 116.19 1fwj n ALA 85 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.57 1fwj n ALA 85 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.96 1fwj n ALA 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1fwj n GLY 86 N 3.74 2.99 0.02 0.00 0.00 -1.26 -1.26 105.19 109.42 1fwj n GLY 86 Ca 0.00 -0.21 0.13 0.00 0.00 0.00 0.00 46.02 45.94 1fwj n GLY 86 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1fwj n HIS 87 N 13.58 0.00 -3.52 1.61 8.25 -1.26 -4.94 115.22 128.94 1fwj n HIS 87 Ca 0.00 0.00 -0.19 0.00 -0.26 0.00 0.00 57.72 57.27 1fwj n HIS 87 Cb 0.00 -0.29 0.08 0.00 1.12 0.00 0.00 29.99 30.90 1fwj n HIS 87 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1fwj n ARG 88 N -1.42 -6.56 -4.26 -0.41 1.74 -0.39 -4.77 116.66 100.60 1fwj n ARG 88 Ca 0.07 0.80 -0.33 0.00 -0.77 0.00 0.00 57.85 57.61 1fwj n ARG 88 Cb 0.33 -5.75 -0.16 0.00 -1.02 0.00 0.00 32.46 25.87 1fwj n ARG 88 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1fwj s ALA 89 N -3.40 2.39 -0.27 7.54 0.00 -1.26 -0.35 121.76 126.42 1fwj s ALA 89 Ca 0.13 -1.17 -0.10 0.00 0.00 0.00 0.00 51.96 50.83 1fwj s ALA 89 Cb -0.06 -1.21 -0.04 0.00 0.00 0.00 0.00 23.12 21.81 1fwj s ALA 89 CO 0.75 -0.25 0.15 0.08 0.00 0.00 0.00 175.76 176.49 1fwj s VAL 90 N 1.15 5.04 -0.06 0.00 1.01 0.72 -4.91 120.40 123.35 1fwj s VAL 90 Ca 0.01 0.08 0.02 0.00 0.00 0.00 0.00 61.98 62.09 1fwj s VAL 90 Cb -0.14 -3.39 0.01 0.00 0.00 0.00 0.00 36.38 32.87 1fwj s VAL 90 CO -0.08 0.28 -0.12 -0.36 0.00 0.00 0.00 175.10 174.83 1fwj s PHE 91 N 1.65 1.37 0.00 5.22 0.40 -1.26 -0.52 117.98 124.83 1fwj s PHE 91 Ca 0.07 -0.47 0.00 0.00 -0.60 0.00 0.00 56.93 55.93 1fwj s PHE 91 Cb -0.16 -1.00 0.00 0.00 0.51 0.00 0.00 43.02 42.37 1fwj s PHE 91 CO 0.08 -0.24 0.00 0.41 0.70 0.00 0.00 175.22 176.18 1fwj n GLY 92 N 3.69 0.57 7.00 4.36 0.00 -1.26 -5.00 105.19 114.55 1fwj n GLY 92 Ca -0.22 -1.75 0.00 0.00 0.00 0.00 0.00 46.02 44.05 1fwj n GLY 92 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1fwj n PHE 93 N 0.00 0.00 0.21 1.61 3.01 -1.26 -0.10 117.46 120.92 1fwj n PHE 93 Ca 0.00 0.00 0.11 0.00 1.01 0.00 0.00 57.45 58.57 1fwj n PHE 93 Cb 0.00 0.00 0.27 0.00 -0.01 0.00 0.00 39.48 39.74 1fwj n PHE 93 CO 0.00 0.00 0.00 0.54 1.01 0.00 0.00 176.76 178.31 1fwj n ARG 94 N 13.89 2.43 -2.66 -1.08 1.74 -1.26 -4.95 116.66 124.76 1fwj n ARG 94 Ca 0.00 -2.19 -0.13 0.00 -0.77 0.00 0.00 57.85 54.75 1fwj n ARG 94 Cb 0.00 -1.50 0.02 0.00 -1.02 0.00 0.00 32.46 29.96 1fwj n ARG 94 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1fwj n GLY 95 N 1.48 -0.06 0.13 -0.13 0.00 0.85 -4.95 105.19 102.52 1fwj n GLY 95 Ca 0.20 -0.25 0.11 0.00 0.00 0.00 0.00 46.02 46.09 1fwj n GLY 95 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1fwj h GLU 96 N -0.74 0.00 0.00 1.61 5.08 -1.93 -3.42 114.58 115.18 1fwj h GLU 96 Ca -0.32 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.02 1fwj h GLU 96 Cb 1.22 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.47 1fwj h GLU 96 CO 0.34 0.00 -0.59 1.55 -1.00 0.00 0.00 179.01 179.32 1fwj n VAL 97 N -2.76 0.81 -3.96 3.13 3.14 -1.26 -5.04 118.33 112.39 1fwj n VAL 97 Ca 0.01 0.19 -0.26 0.00 -2.96 0.00 0.00 64.34 61.32 1fwj n VAL 97 Cb 0.55 -1.63 -0.02 0.00 -1.06 0.00 0.00 33.84 31.68 1fwj n VAL 97 CO 0.00 0.00 0.00 0.23 -6.46 0.00 0.00 176.83 170.60 1fwj n MET 98 N -3.42 -3.34 -3.46 1.45 2.81 -0.59 -4.86 117.12 105.70 1fwj n MET 98 Ca -0.04 0.41 0.00 0.00 -1.81 0.00 0.00 57.70 56.26 1fwj n MET 98 Cb 0.27 -4.57 0.00 0.00 -0.71 0.00 0.00 33.22 28.21 1fwj n MET 98 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1fwj n GLY 99 N -1.95 -1.36 3.76 3.03 0.00 0.32 -4.94 105.19 104.05 1fwj n GLY 99 Ca -0.29 -1.01 -0.37 0.00 0.00 0.00 0.00 46.02 44.35 1fwj n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1fwj s PRO 100 N -1.00 3.41 0.00 1.61 0.04 -1.26 -0.20 135.00 137.60 1fwj s PRO 100 Ca 0.00 1.88 0.00 0.00 0.04 0.00 0.00 61.00 62.92 1fwj s PRO 100 Cb 0.00 -2.24 0.00 0.00 0.04 0.00 0.00 34.50 32.30 1fwj s PRO 100 CO 0.00 -0.87 0.00 -0.11 0.04 0.00 0.00 177.00 176.06