#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fwh s ILE 2 N 0.00 0.77 0.10 1.12 1.01 -1.26 -5.11 121.20 117.83 1fwh s ILE 2 Ca 0.00 -0.35 -0.36 0.00 0.00 0.00 0.00 60.65 59.94 1fwh s ILE 2 Cb 0.00 -0.98 -0.16 0.00 0.01 0.00 0.00 42.46 41.33 1fwh s ILE 2 CO 0.00 0.13 1.41 -2.65 0.00 0.00 0.00 174.94 173.84 1fwh n PRO 3 N 5.00 1.43 -1.61 2.79 -0.02 -1.26 -2.02 135.00 139.31 1fwh n PRO 3 Ca -0.10 0.52 -0.19 0.00 -2.02 0.00 0.00 63.50 61.71 1fwh n PRO 3 Cb 0.49 -2.19 -0.07 0.00 -0.02 0.00 0.00 33.50 31.70 1fwh n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1fwh n GLY 4 N 2.79 1.63 3.76 -1.23 0.00 -1.26 -4.97 105.19 105.92 1fwh n GLY 4 Ca 0.18 -0.13 -0.35 0.00 0.00 0.00 0.00 46.02 45.72 1fwh n GLY 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1fwh s GLU 5 N -3.68 3.08 0.31 1.61 -1.05 -0.86 -5.03 118.70 113.08 1fwh s GLU 5 Ca 0.00 1.71 -0.02 0.00 -0.15 0.00 0.00 54.97 56.51 1fwh s GLU 5 Cb 0.00 -1.96 -0.04 0.00 -0.44 0.00 0.00 34.13 31.69 1fwh s GLU 5 CO 0.00 -1.09 0.55 0.71 0.95 0.00 0.00 175.26 176.38 1fwh s TYR 6 N -1.72 3.49 -0.48 4.83 4.12 -1.26 -5.04 117.35 121.29 1fwh s TYR 6 Ca 0.75 0.51 0.05 0.00 0.02 0.00 0.00 57.07 58.39 1fwh s TYR 6 Cb -0.27 -2.01 0.19 0.00 -1.52 0.00 0.00 41.96 38.35 1fwh s TYR 6 CO 0.32 0.15 0.42 1.58 0.02 0.00 0.00 175.55 178.03 1fwh n HIS 7 N -1.30 0.20 -2.51 2.71 -0.00 -1.26 -5.10 115.22 107.97 1fwh n HIS 7 Ca -0.03 -3.58 -0.42 0.00 -0.00 0.00 0.00 57.72 53.69 1fwh n HIS 7 Cb 0.55 -0.04 -0.03 0.00 -0.00 0.00 0.00 29.99 30.46 1fwh n HIS 7 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 1fwh s VAL 8 N -0.56 4.19 0.22 3.57 1.01 -1.26 -5.02 120.40 122.55 1fwh s VAL 8 Ca 0.32 1.63 -0.30 0.00 0.00 0.00 0.00 61.98 63.63 1fwh s VAL 8 Cb 0.05 -4.04 -0.08 0.00 0.00 0.00 0.00 36.38 32.30 1fwh s VAL 8 CO -0.17 0.16 0.98 -1.59 0.00 0.00 0.00 175.10 174.48 1fwh s LYS 9 N 0.76 4.78 0.65 2.72 -2.85 -1.26 -5.01 119.74 119.53 1fwh s LYS 9 Ca 0.55 1.54 -0.18 0.00 -1.00 0.00 0.00 55.97 56.89 1fwh s LYS 9 Cb -0.28 -3.29 -0.01 0.00 -2.06 0.00 0.00 37.83 32.20 1fwh s LYS 9 CO 0.30 0.38 1.25 -1.25 0.10 0.00 0.00 175.35 176.13 1fwh s PRO 10 N -0.93 2.58 0.00 1.78 0.04 -1.26 -4.92 135.00 132.30 1fwh s PRO 10 Ca 0.43 1.93 0.00 0.00 0.04 0.00 0.00 61.00 63.40 1fwh s PRO 10 Cb -0.27 -1.87 0.00 0.00 0.04 0.00 0.00 34.50 32.41 1fwh s PRO 10 CO 0.33 -1.53 0.00 0.41 0.04 0.00 0.00 177.00 176.25 1fwh n GLY 11 N 0.67 0.80 3.09 0.56 0.00 -1.26 -5.13 105.19 103.91 1fwh n GLY 11 Ca 0.15 -1.80 -0.07 0.00 0.00 0.00 0.00 46.02 44.29 1fwh n GLY 11 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1fwh s GLN 12 N -2.00 0.60 -0.10 1.61 -0.21 -1.26 -5.15 119.66 113.14 1fwh s GLN 12 Ca 0.00 -1.14 0.01 0.00 0.02 0.00 0.00 55.36 54.25 1fwh s GLN 12 Cb 0.00 0.21 -0.02 0.00 1.00 0.00 0.00 33.01 34.20 1fwh s GLN 12 CO 0.00 -0.11 -0.13 0.42 -2.12 0.00 0.00 175.29 173.34 1fwh s ILE 13 N -3.66 3.07 -0.23 1.08 -1.09 -1.26 -5.10 121.20 114.00 1fwh s ILE 13 Ca 0.05 -0.68 -0.16 0.00 -2.23 0.00 0.00 60.65 57.62 1fwh s ILE 13 Cb 0.06 -2.25 -0.03 0.00 -1.58 0.00 0.00 42.46 38.65 1fwh s ILE 13 CO -0.09 0.55 0.43 0.00 -1.23 0.00 0.00 174.94 174.60 1fwh s ALA 14 N -0.08 3.57 0.12 9.38 0.00 -1.26 -5.07 121.76 128.41 1fwh s ALA 14 Ca -0.02 -0.61 -0.07 0.00 0.00 0.00 0.00 51.96 51.26 1fwh s ALA 14 Cb -0.14 -2.74 -0.06 0.00 0.00 0.00 0.00 23.12 20.19 1fwh s ALA 14 CO 0.04 -0.52 0.39 -0.51 0.00 0.00 0.00 175.76 175.16 1fwh s LEU 15 N 1.79 4.29 -1.60 0.00 1.43 -1.26 -4.53 118.68 118.81 1fwh s LEU 15 Ca 0.19 0.68 -0.08 0.00 -1.03 0.00 0.00 54.13 53.89 1fwh s LEU 15 Cb -0.15 -3.18 0.07 0.00 0.03 0.00 0.00 46.19 42.96 1fwh s LEU 15 CO 0.09 0.10 0.41 0.59 0.23 0.00 0.00 176.35 177.76 1fwh n ASN 16 N 0.42 -0.87 -4.77 2.29 5.03 -1.26 -4.90 115.26 111.21 1fwh n ASN 16 Ca -0.05 -1.13 -0.38 0.00 0.87 0.00 0.00 54.58 53.90 1fwh n ASN 16 Cb 0.52 -2.32 -0.01 0.00 -1.02 0.00 0.00 39.78 36.95 1fwh n ASN 16 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1fwh s THR 17 N -3.82 3.05 -0.19 3.41 -4.23 -1.26 -3.52 115.64 109.08 1fwh s THR 17 Ca 0.31 0.84 0.00 0.00 -1.18 0.00 0.00 61.69 61.65 1fwh s THR 17 Cb -0.17 -3.45 0.00 0.00 1.34 0.00 0.00 72.50 70.22 1fwh s THR 17 CO 0.95 0.03 0.00 0.61 -0.54 0.00 0.00 174.62 175.68 1fwh n GLY 18 N 0.54 0.52 3.29 3.99 0.00 -1.26 -5.05 105.19 107.22 1fwh n GLY 18 Ca 0.06 -1.00 -0.25 0.00 0.00 0.00 0.00 46.02 44.83 1fwh n GLY 18 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1fwh s ARG 19 N -2.20 1.27 0.29 1.61 0.52 -1.23 -5.11 118.95 114.09 1fwh s ARG 19 Ca 0.00 -1.12 -0.29 0.00 -0.52 0.00 0.00 55.73 53.79 1fwh s ARG 19 Cb 0.00 -1.52 -0.11 0.00 0.52 0.00 0.00 34.95 33.85 1fwh s ARG 19 CO 0.00 0.37 1.48 0.00 0.02 0.00 0.00 175.30 177.17 1fwh s ALA 20 N -1.03 3.64 0.29 2.13 0.00 -1.26 -4.88 121.76 120.65 1fwh s ALA 20 Ca 0.08 1.44 0.02 0.00 0.00 0.00 0.00 51.96 53.50 1fwh s ALA 20 Cb -0.10 -3.58 -0.05 0.00 0.00 0.00 0.00 23.12 19.39 1fwh s ALA 20 CO 0.04 -0.86 0.10 0.95 0.00 0.00 0.00 175.76 175.99 1fwh s THR 21 N -0.34 0.68 -0.14 0.00 -4.23 -1.26 -1.05 115.64 109.31 1fwh s THR 21 Ca 0.58 -2.00 -0.30 0.00 -1.18 0.00 0.00 61.69 58.79 1fwh s THR 21 Cb -0.44 -2.63 0.12 0.00 1.34 0.00 0.00 72.50 70.88 1fwh s THR 21 CO 0.49 0.00 0.95 0.00 -0.54 0.00 0.00 174.62 175.52 1fwh s ARG 23 N -1.23 3.03 -0.03 0.00 0.52 -1.26 0.01 118.95 119.98 1fwh s ARG 23 Ca -0.03 -0.46 -0.02 0.00 -0.52 0.00 0.00 55.73 54.70 1fwh s ARG 23 Cb -0.00 -2.84 0.02 0.00 0.52 0.00 0.00 34.95 32.65 1fwh s ARG 23 CO 0.02 0.66 0.07 0.08 0.02 0.00 0.00 175.30 176.15 1fwh s VAL 24 N -1.10 -0.03 -0.06 3.52 1.01 -0.46 -4.98 120.40 118.30 1fwh s VAL 24 Ca 0.20 0.10 -0.25 0.00 0.00 0.00 0.00 61.98 62.03 1fwh s VAL 24 Cb -0.12 -0.12 -0.03 0.00 0.00 0.00 0.00 36.38 36.11 1fwh s VAL 24 CO 0.10 0.04 0.76 -0.69 0.00 0.00 0.00 175.10 175.31 1fwh s VAL 25 N 0.58 5.00 -0.03 2.92 1.01 -1.26 -1.23 120.40 127.40 1fwh s VAL 25 Ca -0.05 1.57 0.06 0.00 0.00 0.00 0.00 61.98 63.56 1fwh s VAL 25 Cb -0.06 -4.10 -0.01 0.00 0.00 0.00 0.00 36.38 32.21 1fwh s VAL 25 CO -0.02 0.22 -0.20 -0.69 0.00 0.00 0.00 175.10 174.40 1fwh s VAL 26 N 0.94 1.63 -0.07 2.92 1.01 0.92 -4.57 120.40 123.19 1fwh s VAL 26 Ca 0.40 -0.86 0.01 0.00 0.00 0.00 0.00 61.98 61.53 1fwh s VAL 26 Cb -0.18 -1.37 0.02 0.00 0.00 0.00 0.00 36.38 34.85 1fwh s VAL 26 CO 0.19 0.46 -0.08 -0.70 0.00 0.00 0.00 175.10 174.98 1fwh s GLU 27 N -0.30 1.29 -0.41 2.72 2.12 -0.79 -0.58 118.70 122.75 1fwh s GLU 27 Ca 0.03 -0.23 -0.27 0.00 0.36 0.00 0.00 54.97 54.86 1fwh s GLU 27 Cb -0.10 -1.23 0.02 0.00 0.26 0.00 0.00 34.13 33.09 1fwh s GLU 27 CO 0.01 -0.10 1.01 1.21 -0.54 0.00 0.00 175.26 176.85 1fwh s ASN 28 N 1.09 6.66 0.00 -1.70 2.47 0.45 -0.59 114.94 123.33 1fwh s ASN 28 Ca -0.07 0.52 0.24 0.00 0.42 0.00 0.00 52.86 53.96 1fwh s ASN 28 Cb -0.14 -2.50 0.31 0.00 -1.45 0.00 0.00 41.25 37.47 1fwh s ASN 28 CO -0.01 -1.02 1.29 1.41 -3.72 0.00 0.00 177.10 175.05 1fwh n HIS 29 N 7.20 0.00 -1.95 0.43 8.25 -0.48 -0.66 115.22 128.01 1fwh n HIS 29 Ca 0.09 0.00 -0.29 0.00 -0.26 0.00 0.00 57.72 57.26 1fwh n HIS 29 Cb 0.48 -0.05 0.12 0.00 1.12 0.00 0.00 29.99 31.66 1fwh n HIS 29 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1fwh s GLY 30 N -2.50 1.67 0.00 -1.41 0.00 -1.26 -4.86 107.32 98.97 1fwh s GLY 30 Ca 0.21 -0.90 0.23 0.00 0.00 0.00 0.00 44.72 44.26 1fwh s GLY 30 CO 0.55 -0.31 1.42 2.09 0.00 0.00 0.00 173.10 176.85 1fwh n ASP 31 N -3.44 3.55 -4.09 1.64 5.75 -1.26 -4.00 116.55 114.71 1fwh n ASP 31 Ca 0.11 -1.99 -0.19 0.00 -0.01 0.00 0.00 54.79 52.71 1fwh n ASP 31 Cb 0.60 -0.29 -0.14 0.00 -1.03 0.00 0.00 41.12 40.26 1fwh n ASP 31 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 1fwh s ARG 32 N -1.39 0.83 0.44 0.11 0.52 -1.26 -4.84 118.95 113.37 1fwh s ARG 32 Ca 0.40 -0.59 -0.26 0.00 -0.52 0.00 0.00 55.73 54.77 1fwh s ARG 32 Cb 0.23 -0.80 -0.08 0.00 0.52 0.00 0.00 34.95 34.82 1fwh s ARG 32 CO 0.32 0.20 1.43 -1.25 0.02 0.00 0.00 175.30 176.02 1fwh s PRO 33 N -0.81 3.73 -0.04 3.54 0.04 -1.26 -4.52 135.00 135.68 1fwh s PRO 33 Ca 0.01 2.42 0.05 0.00 0.04 0.00 0.00 61.00 63.53 1fwh s PRO 33 Cb -0.06 -2.69 -0.01 0.00 0.04 0.00 0.00 34.50 31.78 1fwh s PRO 33 CO 0.00 -0.78 -0.19 0.42 0.04 0.00 0.00 177.00 176.49 1fwh s ILE 34 N -1.20 1.56 -0.08 0.56 1.01 -0.28 -4.99 121.20 117.79 1fwh s ILE 34 Ca 0.60 -0.80 0.00 0.00 0.00 0.00 0.00 60.65 60.45 1fwh s ILE 34 Cb -0.44 -1.33 0.02 0.00 0.01 0.00 0.00 42.46 40.72 1fwh s ILE 34 CO 0.57 0.45 -0.07 -1.58 0.00 0.00 0.00 174.94 174.30 1fwh s GLN 35 N -0.10 1.26 -0.11 2.79 0.74 -1.26 0.15 119.66 123.12 1fwh s GLN 35 Ca -0.01 -0.20 -0.02 0.00 0.05 0.00 0.00 55.36 55.18 1fwh s GLN 35 Cb -0.11 -1.27 -0.03 0.00 1.10 0.00 0.00 33.01 32.70 1fwh s GLN 35 CO 0.02 -0.16 -0.04 0.08 -0.55 0.00 0.00 175.29 174.64 1fwh s VAL 36 N 1.30 3.93 0.57 1.34 1.01 -0.15 -4.94 120.40 123.46 1fwh s VAL 36 Ca -0.04 -0.37 -0.09 0.00 0.00 0.00 0.00 61.98 61.48 1fwh s VAL 36 Cb -0.14 -2.67 -0.04 0.00 0.00 0.00 0.00 36.38 33.53 1fwh s VAL 36 CO -0.03 0.55 0.95 -0.83 0.00 0.00 0.00 175.10 175.74 1fwh s GLY 37 N -0.27 1.63 0.45 4.51 0.00 -1.26 -1.34 107.32 111.04 1fwh s GLY 37 Ca 0.05 -0.21 0.17 0.00 0.00 0.00 0.00 44.72 44.73 1fwh s GLY 37 CO 0.02 0.02 1.95 1.48 0.00 0.00 0.00 173.10 176.58 1fwh h SER 38 N -0.06 0.30 -0.41 1.64 4.64 -1.58 -2.90 113.55 115.17 1fwh h SER 38 Ca -0.45 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 60.88 1fwh h SER 38 Cb 1.19 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 63.24 1fwh h SER 38 CO 0.62 0.16 0.00 1.41 -0.87 0.00 0.00 176.83 178.15 1fwh n HIS 39 N -4.45 0.55 -2.51 4.77 8.25 -1.26 -2.96 115.22 117.60 1fwh n HIS 39 Ca 0.12 -0.48 -0.38 0.00 -0.26 0.00 0.00 57.72 56.72 1fwh n HIS 39 Cb 0.51 -0.02 -0.04 0.00 1.12 0.00 0.00 29.99 31.56 1fwh n HIS 39 CO 0.00 0.00 0.00 -0.47 0.64 0.00 0.00 176.34 176.51 1fwh s TYR 40 N -1.01 3.41 -0.60 4.41 5.04 -1.10 -4.92 117.35 122.59 1fwh s TYR 40 Ca 0.28 1.67 -0.27 0.00 -2.44 0.00 0.00 57.07 56.32 1fwh s TYR 40 Cb 0.15 -3.20 -0.02 0.00 0.35 0.00 0.00 41.96 39.23 1fwh s TYR 40 CO 0.19 -0.60 1.89 -1.58 -1.34 0.00 0.00 175.55 174.11 1fwh s HIS 41 N -1.42 1.63 0.41 4.97 5.65 -1.26 -4.45 115.29 120.82 1fwh s HIS 41 Ca 0.52 0.82 0.19 0.00 0.25 0.00 0.00 55.06 56.85 1fwh s HIS 41 Cb -0.27 -4.06 1.13 0.00 -1.18 0.00 0.00 32.58 28.20 1fwh s HIS 41 CO 0.34 -2.34 1.77 0.35 -0.65 0.00 0.00 174.74 174.21 1fwh h PHE 42 N 15.14 0.62 0.00 3.88 3.57 -1.60 0.09 116.94 138.64 1fwh h PHE 42 Ca -0.26 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.26 1fwh h PHE 42 Cb 1.17 -0.18 0.00 0.00 2.79 0.00 0.00 35.95 39.73 1fwh h PHE 42 CO 1.04 0.05 0.00 0.00 -2.23 0.00 0.00 178.31 177.17 1fwh h ALA 43 N 1.61 1.00 -0.16 2.41 0.00 -1.78 -2.65 119.26 119.69 1fwh h ALA 43 Ca 0.60 0.00 -0.05 0.00 0.00 0.00 0.00 54.91 55.46 1fwh h ALA 43 Cb 1.56 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 19.33 1fwh h ALA 43 CO -0.29 0.00 -0.11 0.39 0.00 0.00 0.00 179.25 179.24 1fwh n GLU 44 N -2.35 1.91 -1.25 0.00 1.02 0.02 -4.97 120.64 115.02 1fwh n GLU 44 Ca -0.00 -2.94 -0.30 0.00 -0.02 0.00 0.00 57.16 53.91 1fwh n GLU 44 Cb 0.11 -1.69 0.21 0.00 -0.02 0.00 0.00 31.44 30.05 1fwh n GLU 44 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1fwh s VAL 45 N -3.03 1.78 -0.14 2.62 -7.23 -1.00 -4.47 120.40 108.93 1fwh s VAL 45 Ca 0.39 0.00 -0.40 0.00 -1.81 0.00 0.00 61.98 60.16 1fwh s VAL 45 Cb 0.34 -2.58 -0.17 0.00 0.56 0.00 0.00 36.38 34.53 1fwh s VAL 45 CO 0.02 0.00 1.47 -3.20 -0.31 0.00 0.00 175.10 173.08 1fwh n ASN 46 N -4.41 1.55 0.30 4.85 2.85 -1.26 -4.80 115.26 114.34 1fwh n ASN 46 Ca 0.11 1.12 0.11 0.00 -0.11 0.00 0.00 54.58 55.81 1fwh n ASN 46 Cb 0.59 -1.08 0.61 0.00 1.24 0.00 0.00 39.78 41.14 1fwh n ASN 46 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1fwh h PRO 47 N 5.27 0.00 0.00 1.20 0.11 -1.99 -1.26 132.00 135.33 1fwh h PRO 47 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 1fwh h PRO 47 Cb 1.35 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.46 1fwh h PRO 47 CO 0.85 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.64 1fwh h ALA 48 N 1.09 1.00 -1.97 -0.75 0.00 -1.96 -3.42 119.26 113.25 1fwh h ALA 48 Ca 0.00 0.00 -0.58 0.00 0.00 0.00 0.00 54.91 54.33 1fwh h ALA 48 Cb 0.86 0.00 -0.08 0.00 0.00 0.00 0.00 17.79 18.58 1fwh h ALA 48 CO 0.00 0.00 0.74 -0.51 0.00 0.00 0.00 179.25 179.48 1fwh s LEU 49 N -6.03 3.93 -0.23 0.00 1.43 -0.48 -1.38 118.68 115.92 1fwh s LEU 49 Ca 0.04 0.80 -0.16 0.00 -1.03 0.00 0.00 54.13 53.78 1fwh s LEU 49 Cb 0.08 -3.42 -0.04 0.00 0.03 0.00 0.00 46.19 42.84 1fwh s LEU 49 CO 0.58 -0.90 0.40 -0.75 0.23 0.00 0.00 176.35 175.91 1fwh s LYS 50 N 3.64 4.10 0.24 1.70 2.20 0.24 -4.90 119.74 126.97 1fwh s LYS 50 Ca 0.42 0.15 -0.20 0.00 -0.36 0.00 0.00 55.97 55.98 1fwh s LYS 50 Cb -0.12 -3.59 0.07 0.00 -1.51 0.00 0.00 37.83 32.68 1fwh s LYS 50 CO 0.18 -0.16 0.97 -0.59 -0.36 0.00 0.00 175.35 175.39 1fwh s PHE 51 N 1.69 0.09 -1.06 4.03 -0.12 -1.26 -1.88 117.98 119.46 1fwh s PHE 51 Ca 0.18 -0.57 -0.22 0.00 -0.05 0.00 0.00 56.93 56.26 1fwh s PHE 51 Cb -0.15 0.74 0.05 0.00 -0.63 0.00 0.00 43.02 43.03 1fwh s PHE 51 CO 0.09 -1.11 1.50 0.34 -0.05 0.00 0.00 175.22 175.99 1fwh s ASP 52 N -3.32 6.54 0.51 1.98 -1.08 -1.26 -4.82 116.67 115.22 1fwh s ASP 52 Ca 0.20 -1.60 0.19 0.00 -0.52 0.00 0.00 52.55 50.81 1fwh s ASP 52 Cb -0.03 -2.57 1.28 0.00 -1.46 0.00 0.00 42.92 40.13 1fwh s ASP 52 CO 0.07 -1.47 2.08 0.03 0.52 0.00 0.00 175.17 176.40 1fwh h ARG 53 N 9.45 0.05 -0.40 4.34 2.47 -1.97 -1.98 114.38 126.34 1fwh h ARG 53 Ca 0.24 -0.00 -0.08 0.00 -1.26 0.00 0.00 59.98 58.87 1fwh h ARG 53 Cb 0.99 -0.01 -0.02 0.00 -1.65 0.00 0.00 29.97 29.28 1fwh h ARG 53 CO 1.43 0.03 -0.09 0.37 0.56 0.00 0.00 179.97 182.28 1fwh h GLN 54 N 0.05 0.69 -0.01 0.04 4.15 -1.95 -2.68 115.11 115.40 1fwh h GLN 54 Ca 0.11 -0.21 -0.14 0.00 0.77 0.00 0.00 58.65 59.18 1fwh h GLN 54 Cb 0.38 -0.07 -0.02 0.00 0.21 0.00 0.00 27.48 27.98 1fwh h GLN 54 CO -0.01 0.77 -0.67 0.37 -1.93 0.00 0.00 178.83 177.36 1fwh h GLN 55 N 0.64 0.05 -0.00 1.69 5.75 -1.77 -3.10 115.11 118.36 1fwh h GLN 55 Ca 0.11 -0.04 0.00 0.00 -0.15 0.00 0.00 58.65 58.58 1fwh h GLN 55 Cb 0.53 0.01 0.00 0.00 1.07 0.00 0.00 27.48 29.09 1fwh h GLN 55 CO 0.03 0.70 -0.00 0.00 -2.65 0.00 0.00 178.83 176.91 1fwh n ALA 56 N -2.43 2.55 -1.61 3.38 0.00 -1.03 -4.88 120.51 116.50 1fwh n ALA 56 Ca -0.01 -0.16 -0.47 0.00 0.00 0.00 0.00 53.44 52.80 1fwh n ALA 56 Cb 0.66 -1.50 -0.04 0.00 0.00 0.00 0.00 19.45 18.56 1fwh n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1fwh n ALA 57 N -1.20 1.26 -0.73 0.00 0.00 -1.12 -1.08 120.51 117.64 1fwh n ALA 57 Ca 0.17 0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.68 1fwh n ALA 57 Cb 0.20 -2.65 0.00 0.00 0.00 0.00 0.00 19.45 17.00 1fwh n ALA 57 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1fwh n GLY 58 N 5.21 0.61 3.62 0.00 0.00 -1.26 -5.02 105.19 108.34 1fwh n GLY 58 Ca 0.28 -0.23 -0.24 0.00 0.00 0.00 0.00 46.02 45.83 1fwh n GLY 58 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1fwh s TYR 59 N -2.00 2.59 0.23 1.61 2.02 -0.24 -0.62 117.35 120.93 1fwh s TYR 59 Ca 0.00 -0.31 0.01 0.00 -0.37 0.00 0.00 57.07 56.40 1fwh s TYR 59 Cb 0.00 -1.26 -0.04 0.00 -0.40 0.00 0.00 41.96 40.26 1fwh s TYR 59 CO 0.00 0.58 0.16 -0.98 -1.57 0.00 0.00 175.55 173.74 1fwh s ARG 60 N -3.67 1.31 0.27 -0.62 1.70 -0.34 -1.75 118.95 115.86 1fwh s ARG 60 Ca 0.32 -1.71 -0.29 0.00 -0.47 0.00 0.00 55.73 53.58 1fwh s ARG 60 Cb -0.04 0.28 -0.10 0.00 -0.57 0.00 0.00 34.95 34.52 1fwh s ARG 60 CO 0.19 -0.44 1.30 -0.51 -1.08 0.00 0.00 175.30 174.75 1fwh s LEU 61 N -3.20 4.43 -1.29 -1.89 1.43 -1.16 -0.54 118.68 116.47 1fwh s LEU 61 Ca 0.39 2.54 -0.07 0.00 -1.03 0.00 0.00 54.13 55.97 1fwh s LEU 61 Cb 0.06 -3.63 0.15 0.00 0.03 0.00 0.00 46.19 42.80 1fwh s LEU 61 CO 0.15 -0.50 2.12 -3.20 0.23 0.00 0.00 176.35 175.15 1fwh n ASN 62 N 1.61 6.75 -4.30 2.29 2.85 -0.26 -4.62 115.26 119.58 1fwh n ASN 62 Ca 0.03 -3.16 -0.17 0.00 -0.11 0.00 0.00 54.58 51.17 1fwh n ASN 62 Cb 0.42 -1.40 -0.10 0.00 1.24 0.00 0.00 39.78 39.94 1fwh n ASN 62 CO 0.00 0.00 0.00 0.27 -2.11 0.00 0.00 177.26 175.42 1fwh s ILE 63 N -0.71 1.48 0.26 -1.44 -4.36 -1.26 -4.94 121.20 110.23 1fwh s ILE 63 Ca 0.47 -2.08 -0.30 0.00 -0.26 0.00 0.00 60.65 58.48 1fwh s ILE 63 Cb 0.14 -1.89 -0.14 0.00 1.25 0.00 0.00 42.46 41.82 1fwh s ILE 63 CO -0.04 -0.62 1.20 -0.81 0.24 0.00 0.00 174.94 174.90 1fwh n PRO 64 N -0.16 1.63 -1.62 0.37 -0.04 -1.26 -4.83 135.00 129.09 1fwh n PRO 64 Ca -0.10 0.58 -0.48 0.00 -0.04 0.00 0.00 63.50 63.45 1fwh n PRO 64 Cb 0.60 -2.09 -0.04 0.00 -0.04 0.00 0.00 33.50 31.93 1fwh n PRO 64 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1fwh n ALA 65 N 0.95 0.01 0.00 0.55 0.00 -1.26 -2.00 120.51 118.76 1fwh n ALA 65 Ca 0.10 0.46 0.00 0.00 0.00 0.00 0.00 53.44 54.01 1fwh n ALA 65 Cb 0.31 -2.16 0.00 0.00 0.00 0.00 0.00 19.45 17.60 1fwh n ALA 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1fwh n GLY 66 N 2.47 2.94 3.96 0.00 0.00 -1.26 -5.05 105.19 108.24 1fwh n GLY 66 Ca 0.16 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.93 1fwh n GLY 66 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1fwh s THR 67 N -2.39 2.21 0.16 2.61 -4.23 -0.85 -4.85 115.64 108.31 1fwh s THR 67 Ca 0.00 -0.42 -0.06 0.00 -1.18 0.00 0.00 61.69 60.03 1fwh s THR 67 Cb 0.00 -2.80 -0.02 0.00 1.34 0.00 0.00 72.50 71.02 1fwh s THR 67 CO 0.00 0.00 0.21 0.00 -0.54 0.00 0.00 174.62 174.29 1fwh s ALA 68 N -3.25 0.35 -0.10 3.99 0.00 -1.26 -1.48 121.76 120.01 1fwh s ALA 68 Ca 0.65 -1.13 0.03 0.00 0.00 0.00 0.00 51.96 51.51 1fwh s ALA 68 Cb -0.07 0.91 -0.01 0.00 0.00 0.00 0.00 23.12 23.96 1fwh s ALA 68 CO 0.45 -0.60 -0.22 0.08 0.00 0.00 0.00 175.76 175.47 1fwh s VAL 69 N -4.01 2.30 0.00 0.00 1.01 -0.45 -4.96 120.40 114.30 1fwh s VAL 69 Ca 0.21 -0.94 -0.01 0.00 0.00 0.00 0.00 61.98 61.24 1fwh s VAL 69 Cb 0.05 -1.89 -0.04 0.00 0.00 0.00 0.00 36.38 34.50 1fwh s VAL 69 CO 0.02 0.56 0.13 -0.60 0.00 0.00 0.00 175.10 175.20 1fwh s ARG 70 N 0.22 3.22 -0.22 2.72 3.52 -1.26 -0.98 118.95 126.16 1fwh s ARG 70 Ca -0.14 -0.43 -0.01 0.00 -0.13 0.00 0.00 55.73 55.02 1fwh s ARG 70 Cb -0.17 -2.95 0.07 0.00 -1.56 0.00 0.00 34.95 30.34 1fwh s ARG 70 CO 0.07 0.65 0.02 -0.06 -0.81 0.00 0.00 175.30 175.17 1fwh s PHE 71 N -1.27 1.55 0.69 5.12 0.08 0.12 -4.99 117.98 119.28 1fwh s PHE 71 Ca 0.25 -1.26 -0.11 0.00 0.12 0.00 0.00 56.93 55.93 1fwh s PHE 71 Cb -0.12 -1.30 0.00 0.00 -0.57 0.00 0.00 43.02 41.03 1fwh s PHE 71 CO 0.17 -0.70 1.06 -1.21 -0.10 0.00 0.00 175.22 174.44 1fwh s GLU 72 N 1.68 3.03 0.14 0.44 0.41 -1.26 -1.12 118.70 122.01 1fwh s GLU 72 Ca -0.01 0.78 -0.35 0.00 -0.41 0.00 0.00 54.97 54.98 1fwh s GLU 72 Cb -0.18 -2.01 -0.15 0.00 -1.78 0.00 0.00 34.13 30.01 1fwh s GLU 72 CO -0.10 -0.99 1.47 -2.30 -0.49 0.00 0.00 175.26 172.85 1fwh n PRO 73 N -3.03 1.76 -0.48 0.39 -0.02 -1.26 -1.02 135.00 131.33 1fwh n PRO 73 Ca 0.07 0.63 0.00 0.00 -2.02 0.00 0.00 63.50 62.18 1fwh n PRO 73 Cb 0.55 -2.35 0.00 0.00 -0.02 0.00 0.00 33.50 31.68 1fwh n PRO 73 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1fwh n GLY 74 N 3.00 1.83 3.73 -1.23 0.00 0.16 -5.00 105.19 107.68 1fwh n GLY 74 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.78 1fwh n GLY 74 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1fwh s GLN 75 N -0.07 4.42 -0.06 1.61 0.74 -0.19 -4.65 119.66 121.46 1fwh s GLN 75 Ca 0.00 1.93 0.06 0.00 0.05 0.00 0.00 55.36 57.40 1fwh s GLN 75 Cb 0.00 -3.25 -0.01 0.00 1.10 0.00 0.00 33.01 30.85 1fwh s GLN 75 CO 0.00 -0.23 -0.24 0.21 -0.55 0.00 0.00 175.29 174.48 1fwh s LYS 76 N 0.34 2.43 0.08 1.67 2.20 -1.26 -0.41 119.74 124.79 1fwh s LYS 76 Ca 0.57 -0.86 -0.26 0.00 -0.36 0.00 0.00 55.97 55.07 1fwh s LYS 76 Cb -0.34 -2.07 0.08 0.00 -1.51 0.00 0.00 37.83 34.00 1fwh s LYS 76 CO 0.34 0.36 0.70 -0.98 -0.36 0.00 0.00 175.35 175.42 1fwh s ARG 77 N -0.13 1.10 -0.20 4.03 1.70 0.26 -4.98 118.95 120.72 1fwh s ARG 77 Ca -0.04 -0.32 -0.09 0.00 -0.47 0.00 0.00 55.73 54.81 1fwh s ARG 77 Cb -0.13 0.51 -0.05 0.00 -0.57 0.00 0.00 34.95 34.71 1fwh s ARG 77 CO 0.03 -0.47 0.12 -2.00 -1.08 0.00 0.00 175.30 171.91 1fwh s GLU 78 N -3.21 4.11 0.23 3.89 2.12 -1.26 -0.05 118.70 124.52 1fwh s GLU 78 Ca 0.01 -0.26 0.11 0.00 0.36 0.00 0.00 54.97 55.18 1fwh s GLU 78 Cb -0.01 -3.39 -0.05 0.00 0.26 0.00 0.00 34.13 30.94 1fwh s GLU 78 CO -0.09 0.24 -0.15 0.14 -0.54 0.00 0.00 175.26 174.87 1fwh s VAL 79 N 0.51 2.82 -0.14 3.70 -7.23 -0.36 -4.94 120.40 114.76 1fwh s VAL 79 Ca 0.07 -2.02 -0.03 0.00 -1.81 0.00 0.00 61.98 58.19 1fwh s VAL 79 Cb -0.12 -2.43 -0.03 0.00 0.56 0.00 0.00 36.38 34.36 1fwh s VAL 79 CO -0.00 -0.24 -0.03 -0.70 -0.31 0.00 0.00 175.10 173.81 1fwh s GLU 80 N -3.14 3.47 0.12 4.82 2.12 -1.26 -1.36 118.70 123.47 1fwh s GLU 80 Ca 0.26 -0.50 0.06 0.00 0.36 0.00 0.00 54.97 55.16 1fwh s GLU 80 Cb -0.07 -2.86 -0.04 0.00 0.26 0.00 0.00 34.13 31.42 1fwh s GLU 80 CO 0.15 0.36 -0.05 -0.51 -0.54 0.00 0.00 175.26 174.67 1fwh s LEU 81 N 0.04 3.24 -0.01 2.70 1.02 0.10 -1.11 118.68 124.66 1fwh s LEU 81 Ca 0.00 -0.33 0.05 0.00 0.02 0.00 0.00 54.13 53.88 1fwh s LEU 81 Cb -0.13 -1.98 -0.01 0.00 0.02 0.00 0.00 46.19 44.09 1fwh s LEU 81 CO 0.03 0.15 -0.17 0.54 0.02 0.00 0.00 176.35 176.92 1fwh s VAL 82 N -1.38 1.34 0.39 -1.59 0.11 0.30 -1.55 120.40 118.01 1fwh s VAL 82 Ca 0.24 -0.75 -0.26 0.00 -2.93 0.00 0.00 61.98 58.28 1fwh s VAL 82 Cb -0.11 -1.12 -0.09 0.00 -1.53 0.00 0.00 36.38 33.54 1fwh s VAL 82 CO 0.16 0.36 1.24 0.00 -3.33 0.00 0.00 175.10 173.53 1fwh s ALA 83 N -0.42 3.25 0.74 1.54 0.00 -0.21 -1.20 121.76 125.46 1fwh s ALA 83 Ca 0.06 1.11 -0.14 0.00 0.00 0.00 0.00 51.96 52.99 1fwh s ALA 83 Cb -0.07 -3.43 0.05 0.00 0.00 0.00 0.00 23.12 19.67 1fwh s ALA 83 CO -0.01 -0.64 1.17 -0.06 0.00 0.00 0.00 175.76 176.23 1fwh s PHE 84 N -1.30 2.15 0.00 0.00 0.08 0.21 -4.89 117.98 114.23 1fwh s PHE 84 Ca 0.55 1.61 0.00 0.00 0.12 0.00 0.00 56.93 59.21 1fwh s PHE 84 Cb -0.35 -3.36 0.00 0.00 -0.57 0.00 0.00 43.02 38.74 1fwh s PHE 84 CO 0.45 -2.38 0.00 0.00 -0.10 0.00 0.00 175.22 173.19 1fwh n ALA 85 N -2.89 0.00 -0.85 5.36 0.00 -1.26 -4.85 120.51 116.02 1fwh n ALA 85 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1fwh n ALA 85 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.96 1fwh n ALA 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1fwh n GLY 86 N 4.13 3.03 0.08 0.00 0.00 -1.26 -1.17 105.19 109.99 1fwh n GLY 86 Ca 0.00 -0.24 0.13 0.00 0.00 0.00 0.00 46.02 45.91 1fwh n GLY 86 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1fwh n HIS 87 N 13.71 0.00 -3.61 1.61 8.25 -1.26 -4.94 115.22 128.98 1fwh n HIS 87 Ca 0.00 0.00 -0.23 0.00 -0.26 0.00 0.00 57.72 57.23 1fwh n HIS 87 Cb 0.00 -0.25 0.04 0.00 1.12 0.00 0.00 29.99 30.90 1fwh n HIS 87 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1fwh n ARG 88 N -1.15 -3.31 -4.12 -0.41 1.74 -0.32 -4.76 116.66 104.33 1fwh n ARG 88 Ca 0.11 0.62 -0.30 0.00 -0.77 0.00 0.00 57.85 57.50 1fwh n ARG 88 Cb 0.31 -4.99 -0.16 0.00 -1.02 0.00 0.00 32.46 26.60 1fwh n ARG 88 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1fwh s ALA 89 N -3.56 1.94 -0.28 7.54 0.00 -1.26 -0.50 121.76 125.64 1fwh s ALA 89 Ca 0.23 -0.95 -0.10 0.00 0.00 0.00 0.00 51.96 51.15 1fwh s ALA 89 Cb -0.06 -1.05 -0.04 0.00 0.00 0.00 0.00 23.12 21.98 1fwh s ALA 89 CO 0.81 -0.32 0.15 0.08 0.00 0.00 0.00 175.76 176.48 1fwh s VAL 90 N 1.36 4.88 -0.06 0.00 1.01 0.87 -4.90 120.40 123.57 1fwh s VAL 90 Ca 0.03 -0.03 0.03 0.00 0.00 0.00 0.00 61.98 62.01 1fwh s VAL 90 Cb -0.13 -3.34 0.01 0.00 0.00 0.00 0.00 36.38 32.92 1fwh s VAL 90 CO -0.10 0.25 -0.13 -0.36 0.00 0.00 0.00 175.10 174.77 1fwh s PHE 91 N 1.69 1.45 0.00 5.22 0.40 -1.26 -0.59 117.98 124.89 1fwh s PHE 91 Ca 0.06 -0.50 0.00 0.00 -0.60 0.00 0.00 56.93 55.90 1fwh s PHE 91 Cb -0.16 -1.04 0.00 0.00 0.51 0.00 0.00 43.02 42.33 1fwh s PHE 91 CO 0.08 -0.24 0.00 0.41 0.70 0.00 0.00 175.22 176.17 1fwh n GLY 92 N 3.63 0.50 7.00 4.36 0.00 -1.26 -4.99 105.19 114.43 1fwh n GLY 92 Ca -0.21 -1.77 0.00 0.00 0.00 0.00 0.00 46.02 44.03 1fwh n GLY 92 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1fwh n PHE 93 N 0.00 0.00 0.68 1.61 3.01 -1.26 -0.69 117.46 120.81 1fwh n PHE 93 Ca 0.00 0.00 0.10 0.00 1.01 0.00 0.00 57.45 58.56 1fwh n PHE 93 Cb 0.00 0.00 0.27 0.00 -0.01 0.00 0.00 39.48 39.74 1fwh n PHE 93 CO 0.00 0.00 0.00 0.54 1.01 0.00 0.00 176.76 178.31 1fwh n ARG 94 N 14.00 2.08 -2.03 -1.08 1.74 -1.26 -4.93 116.66 125.18 1fwh n ARG 94 Ca 0.00 -1.65 -0.09 0.00 -0.77 0.00 0.00 57.85 55.34 1fwh n ARG 94 Cb 0.00 -1.41 -0.01 0.00 -1.02 0.00 0.00 32.46 30.02 1fwh n ARG 94 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1fwh n GLY 95 N 1.28 0.17 0.10 -0.13 0.00 0.13 -4.95 105.19 101.78 1fwh n GLY 95 Ca 0.17 -0.53 -0.02 0.00 0.00 0.00 0.00 46.02 45.64 1fwh n GLY 95 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1fwh h GLU 96 N 0.00 0.00 0.00 1.61 5.08 -1.92 -3.42 114.58 115.93 1fwh h GLU 96 Ca -0.21 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.12 1fwh h GLU 96 Cb 1.07 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.31 1fwh h GLU 96 CO 0.25 0.61 -0.62 1.55 -1.00 0.00 0.00 179.01 179.80 1fwh n VAL 97 N -3.17 1.28 -3.83 3.13 3.14 -1.26 -5.04 118.33 112.58 1fwh n VAL 97 Ca -0.04 0.23 -0.23 0.00 -2.96 0.00 0.00 64.34 61.34 1fwh n VAL 97 Cb 0.86 -1.91 0.00 0.00 -1.06 0.00 0.00 33.84 31.74 1fwh n VAL 97 CO 0.00 0.00 0.00 0.23 -6.46 0.00 0.00 176.83 170.60 1fwh n MET 98 N -3.90 -4.05 -3.57 1.45 2.81 -0.34 -4.89 117.12 104.64 1fwh n MET 98 Ca -0.09 0.51 0.00 0.00 -1.81 0.00 0.00 57.70 56.31 1fwh n MET 98 Cb 0.30 -4.83 0.00 0.00 -0.71 0.00 0.00 33.22 27.97 1fwh n MET 98 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1fwh n GLY 99 N -1.79 -1.49 3.76 3.03 0.00 0.24 -4.93 105.19 104.01 1fwh n GLY 99 Ca -0.31 -1.07 -0.37 0.00 0.00 0.00 0.00 46.02 44.27 1fwh n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1fwh s PRO 100 N -1.31 3.35 0.00 1.61 0.04 -1.26 -0.09 135.00 137.33 1fwh s PRO 100 Ca 0.00 1.94 0.00 0.00 0.04 0.00 0.00 61.00 62.98 1fwh s PRO 100 Cb 0.00 -2.23 0.00 0.00 0.04 0.00 0.00 34.50 32.31 1fwh s PRO 100 CO 0.00 -0.94 0.00 -0.11 0.04 0.00 0.00 177.00 175.99