#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fwe s ILE 2 N 0.00 0.26 0.13 1.12 1.01 -1.26 -5.12 121.20 117.33 1fwe s ILE 2 Ca 0.00 0.12 -0.35 0.00 0.00 0.00 0.00 60.65 60.42 1fwe s ILE 2 Cb 0.00 -0.49 -0.15 0.00 0.01 0.00 0.00 42.46 41.83 1fwe s ILE 2 CO 0.00 0.18 1.47 -2.65 0.00 0.00 0.00 174.94 173.94 1fwe n PRO 3 N 5.18 1.71 -1.81 2.79 -0.02 -1.26 -2.49 135.00 139.10 1fwe n PRO 3 Ca -0.06 0.62 -0.21 0.00 -2.02 0.00 0.00 63.50 61.82 1fwe n PRO 3 Cb 0.50 -2.33 -0.07 0.00 -0.02 0.00 0.00 33.50 31.58 1fwe n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1fwe n GLY 4 N 3.02 1.34 3.77 -1.23 0.00 -1.26 -4.96 105.19 105.87 1fwe n GLY 4 Ca 0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.83 1fwe n GLY 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1fwe s GLU 5 N -4.09 3.48 0.44 1.61 -1.05 -1.04 -5.03 118.70 113.01 1fwe s GLU 5 Ca 0.00 1.77 -0.03 0.00 -0.15 0.00 0.00 54.97 56.56 1fwe s GLU 5 Cb 0.00 -2.21 -0.03 0.00 -0.44 0.00 0.00 34.13 31.45 1fwe s GLU 5 CO 0.00 -0.79 0.70 0.71 0.95 0.00 0.00 175.26 176.84 1fwe s TYR 6 N -1.60 3.52 -0.41 4.83 4.12 -1.26 -5.03 117.35 121.52 1fwe s TYR 6 Ca 0.69 0.62 0.06 0.00 0.02 0.00 0.00 57.07 58.46 1fwe s TYR 6 Cb -0.28 -2.17 0.21 0.00 -1.52 0.00 0.00 41.96 38.20 1fwe s TYR 6 CO 0.33 -0.16 0.45 1.58 0.02 0.00 0.00 175.55 177.77 1fwe n HIS 7 N -2.10 -0.49 -2.44 2.71 -0.00 -1.26 -5.10 115.22 106.55 1fwe n HIS 7 Ca -0.01 -3.47 -0.42 0.00 -0.00 0.00 0.00 57.72 53.82 1fwe n HIS 7 Cb 0.56 -0.09 -0.03 0.00 -0.00 0.00 0.00 29.99 30.42 1fwe n HIS 7 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 1fwe s VAL 8 N -0.68 4.06 0.33 3.57 1.01 -1.26 -5.02 120.40 122.41 1fwe s VAL 8 Ca 0.34 1.50 -0.26 0.00 0.00 0.00 0.00 61.98 63.56 1fwe s VAL 8 Cb 0.11 -3.96 -0.09 0.00 0.00 0.00 0.00 36.38 32.44 1fwe s VAL 8 CO -0.15 0.13 1.00 -1.59 0.00 0.00 0.00 175.10 174.50 1fwe s LYS 9 N 0.94 4.49 0.70 2.72 -2.85 -1.26 -5.02 119.74 119.46 1fwe s LYS 9 Ca 0.58 1.49 -0.14 0.00 -1.00 0.00 0.00 55.97 56.89 1fwe s LYS 9 Cb -0.29 -2.84 0.02 0.00 -2.06 0.00 0.00 37.83 32.66 1fwe s LYS 9 CO 0.30 0.16 1.14 -1.25 0.10 0.00 0.00 175.35 175.80 1fwe s PRO 10 N -1.99 2.45 0.00 1.78 0.04 -1.26 -4.93 135.00 131.08 1fwe s PRO 10 Ca 0.51 1.51 0.00 0.00 0.04 0.00 0.00 61.00 63.06 1fwe s PRO 10 Cb -0.23 -1.90 0.00 0.00 0.04 0.00 0.00 34.50 32.42 1fwe s PRO 10 CO 0.29 -1.55 0.00 0.41 0.04 0.00 0.00 177.00 176.19 1fwe n GLY 11 N -0.20 0.82 3.19 0.56 0.00 -1.26 -5.12 105.19 103.17 1fwe n GLY 11 Ca 0.11 -2.03 -0.11 0.00 0.00 0.00 0.00 46.02 43.99 1fwe n GLY 11 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1fwe s GLN 12 N -1.30 1.11 -0.10 1.61 -0.21 -1.26 -5.15 119.66 114.36 1fwe s GLN 12 Ca 0.00 -1.57 0.03 0.00 0.02 0.00 0.00 55.36 53.84 1fwe s GLN 12 Cb 0.00 0.24 0.01 0.00 1.00 0.00 0.00 33.01 34.26 1fwe s GLN 12 CO 0.00 -0.34 -0.20 0.42 -2.12 0.00 0.00 175.29 173.04 1fwe s ILE 13 N -4.11 1.82 -0.17 1.08 -1.09 -1.26 -5.11 121.20 112.37 1fwe s ILE 13 Ca 0.34 -0.87 -0.21 0.00 -2.23 0.00 0.00 60.65 57.68 1fwe s ILE 13 Cb 0.07 -1.60 -0.03 0.00 -1.58 0.00 0.00 42.46 39.32 1fwe s ILE 13 CO 0.09 0.51 0.62 0.00 -1.23 0.00 0.00 174.94 174.92 1fwe s ALA 14 N 0.55 3.51 0.13 9.38 0.00 -1.26 -5.06 121.76 129.00 1fwe s ALA 14 Ca -0.15 -0.21 -0.06 0.00 0.00 0.00 0.00 51.96 51.55 1fwe s ALA 14 Cb -0.17 -2.93 -0.06 0.00 0.00 0.00 0.00 23.12 19.97 1fwe s ALA 14 CO 0.05 -0.42 0.38 -0.51 0.00 0.00 0.00 175.76 175.25 1fwe s LEU 15 N 1.60 4.28 -1.63 0.00 1.43 -1.26 -4.55 118.68 118.55 1fwe s LEU 15 Ca 0.30 0.62 -0.12 0.00 -1.03 0.00 0.00 54.13 53.90 1fwe s LEU 15 Cb -0.16 -3.24 0.11 0.00 0.03 0.00 0.00 46.19 42.93 1fwe s LEU 15 CO 0.11 0.08 0.57 0.59 0.23 0.00 0.00 176.35 177.93 1fwe n ASN 16 N 0.26 -1.80 -4.77 2.29 5.03 -1.26 -4.91 115.26 110.10 1fwe n ASN 16 Ca -0.04 -1.07 -0.37 0.00 0.87 0.00 0.00 54.58 53.97 1fwe n ASN 16 Cb 0.52 -2.56 0.01 0.00 -1.02 0.00 0.00 39.78 36.72 1fwe n ASN 16 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1fwe s THR 17 N -3.61 2.86 -0.10 3.41 -4.23 -1.26 -3.40 115.64 109.31 1fwe s THR 17 Ca 0.46 0.62 0.00 0.00 -1.18 0.00 0.00 61.69 61.59 1fwe s THR 17 Cb -0.25 -3.30 0.00 0.00 1.34 0.00 0.00 72.50 70.28 1fwe s THR 17 CO 0.94 -0.03 0.00 0.61 -0.54 0.00 0.00 174.62 175.60 1fwe n GLY 18 N 0.48 0.48 3.22 3.99 0.00 -1.26 -5.04 105.19 107.05 1fwe n GLY 18 Ca 0.09 -0.75 -0.25 0.00 0.00 0.00 0.00 46.02 45.11 1fwe n GLY 18 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1fwe s ARG 19 N -1.58 1.40 0.28 1.61 0.52 -1.22 -5.11 118.95 114.86 1fwe s ARG 19 Ca 0.00 -0.81 -0.30 0.00 -0.52 0.00 0.00 55.73 54.10 1fwe s ARG 19 Cb 0.00 -1.44 -0.13 0.00 0.52 0.00 0.00 34.95 33.90 1fwe s ARG 19 CO 0.00 0.38 1.29 0.00 0.02 0.00 0.00 175.30 176.99 1fwe n ALA 20 N 2.17 0.86 -2.22 2.13 0.00 -1.26 -4.86 120.51 117.34 1fwe n ALA 20 Ca -0.16 0.39 -0.13 0.00 0.00 0.00 0.00 53.44 53.55 1fwe n ALA 20 Cb 0.53 -2.21 -0.10 0.00 0.00 0.00 0.00 19.45 17.67 1fwe n ALA 20 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1fwe s THR 21 N -0.57 0.70 -0.09 0.00 -4.23 -1.26 -1.55 115.64 108.64 1fwe s THR 21 Ca 0.63 -1.97 -0.30 0.00 -1.18 0.00 0.00 61.69 58.87 1fwe s THR 21 Cb -0.64 -1.97 0.07 0.00 1.34 0.00 0.00 72.50 71.30 1fwe s THR 21 CO 0.56 -0.61 0.70 0.00 -0.54 0.00 0.00 174.62 174.73 1fwe s ARG 23 N -0.91 3.11 -0.00 0.00 0.52 -1.26 0.04 118.95 120.45 1fwe s ARG 23 Ca -0.09 -0.35 0.01 0.00 -0.52 0.00 0.00 55.73 54.78 1fwe s ARG 23 Cb -0.01 -2.90 0.00 0.00 0.52 0.00 0.00 34.95 32.56 1fwe s ARG 23 CO 0.08 0.71 -0.02 0.08 0.02 0.00 0.00 175.30 176.17 1fwe s VAL 24 N -0.98 0.20 -0.17 3.52 1.01 -0.28 -4.98 120.40 118.72 1fwe s VAL 24 Ca 0.15 -0.10 -0.19 0.00 0.00 0.00 0.00 61.98 61.85 1fwe s VAL 24 Cb -0.12 -0.19 -0.03 0.00 0.00 0.00 0.00 36.38 36.05 1fwe s VAL 24 CO 0.05 0.06 0.55 -0.69 0.00 0.00 0.00 175.10 175.07 1fwe s VAL 25 N 0.02 5.10 -0.03 2.92 1.01 -1.26 -0.74 120.40 127.42 1fwe s VAL 25 Ca 0.00 1.04 0.06 0.00 0.00 0.00 0.00 61.98 63.08 1fwe s VAL 25 Cb -0.02 -3.87 -0.01 0.00 0.00 0.00 0.00 36.38 32.48 1fwe s VAL 25 CO -0.00 0.20 -0.21 -0.69 0.00 0.00 0.00 175.10 174.40 1fwe s VAL 26 N 1.42 1.68 -0.06 2.92 1.01 0.11 -4.57 120.40 122.90 1fwe s VAL 26 Ca 0.26 -0.88 0.02 0.00 0.00 0.00 0.00 61.98 61.38 1fwe s VAL 26 Cb -0.16 -1.41 0.01 0.00 0.00 0.00 0.00 36.38 34.83 1fwe s VAL 26 CO 0.10 0.47 -0.12 -0.70 0.00 0.00 0.00 175.10 174.86 1fwe s GLU 27 N -0.28 1.62 -0.35 2.72 2.12 -0.59 -0.71 118.70 123.23 1fwe s GLU 27 Ca 0.02 -0.39 -0.25 0.00 0.36 0.00 0.00 54.97 54.72 1fwe s GLU 27 Cb -0.10 -1.35 0.01 0.00 0.26 0.00 0.00 34.13 32.95 1fwe s GLU 27 CO 0.01 0.02 0.88 1.21 -0.54 0.00 0.00 175.26 176.84 1fwe s ASN 28 N 0.67 6.67 0.00 -1.70 2.47 0.51 0.41 114.94 123.97 1fwe s ASN 28 Ca -0.14 0.60 0.23 0.00 0.42 0.00 0.00 52.86 53.96 1fwe s ASN 28 Cb -0.16 -2.44 0.34 0.00 -1.45 0.00 0.00 41.25 37.54 1fwe s ASN 28 CO 0.03 -0.78 1.33 1.41 -3.72 0.00 0.00 177.10 175.38 1fwe n HIS 29 N 6.57 0.33 -2.39 0.43 8.25 -0.08 -1.49 115.22 126.84 1fwe n HIS 29 Ca 0.06 -0.17 -0.26 0.00 -0.26 0.00 0.00 57.72 57.09 1fwe n HIS 29 Cb 0.48 -0.00 0.04 0.00 1.12 0.00 0.00 29.99 31.63 1fwe n HIS 29 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1fwe s GLY 30 N -1.61 1.64 0.00 -1.41 0.00 -1.25 -4.91 107.32 99.78 1fwe s GLY 30 Ca 0.34 -0.81 0.22 0.00 0.00 0.00 0.00 44.72 44.46 1fwe s GLY 30 CO 0.30 -0.50 1.49 2.09 0.00 0.00 0.00 173.10 176.48 1fwe n ASP 31 N -2.63 2.27 -4.17 1.64 5.75 -1.26 -4.01 116.55 114.14 1fwe n ASP 31 Ca 0.05 -1.81 -0.18 0.00 -0.01 0.00 0.00 54.79 52.85 1fwe n ASP 31 Cb 0.58 -0.14 -0.12 0.00 -1.03 0.00 0.00 41.12 40.41 1fwe n ASP 31 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 1fwe s ARG 32 N -1.71 0.82 0.66 0.11 0.52 -1.26 -4.83 118.95 113.26 1fwe s ARG 32 Ca 0.34 -0.99 -0.17 0.00 -0.52 0.00 0.00 55.73 54.40 1fwe s ARG 32 Cb 0.19 -0.77 0.00 0.00 0.52 0.00 0.00 34.95 34.89 1fwe s ARG 32 CO 0.28 0.16 1.21 -1.25 0.02 0.00 0.00 175.30 175.73 1fwe s PRO 33 N -1.91 2.55 -0.03 3.54 0.04 -1.26 -4.44 135.00 133.50 1fwe s PRO 33 Ca -0.01 1.80 0.00 0.00 0.04 0.00 0.00 61.00 62.84 1fwe s PRO 33 Cb -0.09 -1.88 0.03 0.00 0.04 0.00 0.00 34.50 32.60 1fwe s PRO 33 CO 0.02 -1.53 0.01 0.42 0.04 0.00 0.00 177.00 175.96 1fwe s ILE 34 N -1.78 0.12 -0.10 0.56 1.01 -0.42 -5.01 121.20 115.59 1fwe s ILE 34 Ca 0.76 0.12 0.02 0.00 0.00 0.00 0.00 60.65 61.55 1fwe s ILE 34 Cb -0.30 -0.23 0.01 0.00 0.01 0.00 0.00 42.46 41.95 1fwe s ILE 34 CO 0.40 0.13 -0.16 -1.58 0.00 0.00 0.00 174.94 173.73 1fwe s GLN 35 N 1.05 2.22 -0.11 2.79 0.74 -1.26 0.04 119.66 125.14 1fwe s GLN 35 Ca -0.09 -0.58 -0.01 0.00 0.05 0.00 0.00 55.36 54.73 1fwe s GLN 35 Cb -0.13 -1.83 -0.03 0.00 1.10 0.00 0.00 33.01 32.12 1fwe s GLN 35 CO -0.02 0.00 -0.07 0.08 -0.55 0.00 0.00 175.29 174.73 1fwe s VAL 36 N 0.79 3.62 0.47 1.34 1.01 0.08 -4.94 120.40 122.77 1fwe s VAL 36 Ca -0.11 -0.48 -0.10 0.00 0.00 0.00 0.00 61.98 61.29 1fwe s VAL 36 Cb -0.16 -2.52 -0.05 0.00 0.00 0.00 0.00 36.38 33.65 1fwe s VAL 36 CO 0.02 0.55 0.84 -0.83 0.00 0.00 0.00 175.10 175.67 1fwe s GLY 37 N -0.24 1.79 0.38 4.51 0.00 -1.26 -1.42 107.32 111.08 1fwe s GLY 37 Ca 0.03 -0.23 0.18 0.00 0.00 0.00 0.00 44.72 44.70 1fwe s GLY 37 CO 0.03 -0.02 1.74 1.48 0.00 0.00 0.00 173.10 176.32 1fwe h SER 38 N 0.71 0.47 -0.32 1.64 4.64 -1.53 -2.72 113.55 116.44 1fwe h SER 38 Ca -0.47 0.11 0.00 0.00 -0.47 0.00 0.00 61.79 60.96 1fwe h SER 38 Cb 1.19 0.04 0.00 0.00 -0.31 0.00 0.00 62.40 63.32 1fwe h SER 38 CO 0.63 0.04 0.00 1.41 -0.87 0.00 0.00 176.83 178.04 1fwe n HIS 39 N -4.71 0.74 -2.65 4.77 8.25 -1.26 -3.00 115.22 117.36 1fwe n HIS 39 Ca 0.27 -0.68 -0.40 0.00 -0.26 0.00 0.00 57.72 56.65 1fwe n HIS 39 Cb 0.93 -0.17 -0.05 0.00 1.12 0.00 0.00 29.99 31.81 1fwe n HIS 39 CO 0.00 0.00 0.00 -0.47 0.64 0.00 0.00 176.34 176.51 1fwe s TYR 40 N -1.89 3.83 -0.48 4.41 5.04 -1.02 -4.94 117.35 122.30 1fwe s TYR 40 Ca 0.33 1.83 -0.27 0.00 -2.44 0.00 0.00 57.07 56.53 1fwe s TYR 40 Cb 0.23 -3.09 -0.04 0.00 0.35 0.00 0.00 41.96 39.41 1fwe s TYR 40 CO 0.13 0.08 2.02 -1.58 -1.34 0.00 0.00 175.55 174.86 1fwe s HIS 41 N -1.09 1.50 0.34 4.97 5.65 -1.26 -4.47 115.29 120.92 1fwe s HIS 41 Ca 0.43 0.94 0.08 0.00 0.25 0.00 0.00 55.06 56.75 1fwe s HIS 41 Cb -0.28 -3.95 0.79 0.00 -1.18 0.00 0.00 32.58 27.96 1fwe s HIS 41 CO 0.35 -2.67 1.83 0.35 -0.65 0.00 0.00 174.74 173.95 1fwe h PHE 42 N 15.70 0.92 0.00 3.88 3.57 -1.62 -0.90 116.94 138.49 1fwe h PHE 42 Ca -0.29 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.24 1fwe h PHE 42 Cb 1.20 -0.28 0.00 0.00 2.79 0.00 0.00 35.95 39.65 1fwe h PHE 42 CO 0.99 0.28 0.00 0.00 -2.23 0.00 0.00 178.31 177.36 1fwe n ALA 43 N -2.40 1.18 -1.05 2.41 0.00 -1.23 -2.25 120.51 117.16 1fwe n ALA 43 Ca 0.20 0.18 0.08 0.00 0.00 0.00 0.00 53.44 53.90 1fwe n ALA 43 Cb 0.52 -1.33 0.22 0.00 0.00 0.00 0.00 19.45 18.87 1fwe n ALA 43 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1fwe n GLU 44 N -2.25 2.40 -1.34 0.00 1.02 -0.34 -4.95 120.64 115.18 1fwe n GLU 44 Ca -0.01 -2.80 -0.29 0.00 -0.02 0.00 0.00 57.16 54.04 1fwe n GLU 44 Cb 0.08 -1.75 0.19 0.00 -0.02 0.00 0.00 31.44 29.94 1fwe n GLU 44 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1fwe s VAL 45 N -2.88 1.85 -0.16 2.62 -7.23 -0.95 -4.45 120.40 109.21 1fwe s VAL 45 Ca 0.40 0.00 -0.42 0.00 -1.81 0.00 0.00 61.98 60.15 1fwe s VAL 45 Cb 0.33 -2.63 -0.19 0.00 0.56 0.00 0.00 36.38 34.45 1fwe s VAL 45 CO 0.07 0.00 1.31 -3.20 -0.31 0.00 0.00 175.10 172.97 1fwe n ASN 46 N -4.24 0.76 0.26 4.85 2.85 -1.26 -4.81 115.26 113.67 1fwe n ASN 46 Ca 0.10 1.16 0.17 0.00 -0.11 0.00 0.00 54.58 55.89 1fwe n ASN 46 Cb 0.59 -0.96 0.79 0.00 1.24 0.00 0.00 39.78 41.44 1fwe n ASN 46 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1fwe h PRO 47 N 4.13 0.00 0.00 1.20 0.11 -1.99 -1.51 132.00 133.95 1fwe h PRO 47 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1fwe h PRO 47 Cb 1.39 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.50 1fwe h PRO 47 CO 0.79 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.58 1fwe h ALA 48 N 1.37 1.00 -2.22 -0.75 0.00 -1.96 -3.42 119.26 113.28 1fwe h ALA 48 Ca 0.06 0.00 -0.60 0.00 0.00 0.00 0.00 54.91 54.37 1fwe h ALA 48 Cb 0.80 0.00 -0.09 0.00 0.00 0.00 0.00 17.79 18.50 1fwe h ALA 48 CO -0.00 0.00 0.49 -0.51 0.00 0.00 0.00 179.25 179.23 1fwe s LEU 49 N -4.86 4.07 -0.23 0.00 1.43 -0.57 -0.90 118.68 117.61 1fwe s LEU 49 Ca 0.06 0.87 -0.15 0.00 -1.03 0.00 0.00 54.13 53.87 1fwe s LEU 49 Cb 0.10 -3.18 -0.04 0.00 0.03 0.00 0.00 46.19 43.10 1fwe s LEU 49 CO 0.49 -0.61 0.37 -0.75 0.23 0.00 0.00 176.35 176.08 1fwe s LYS 50 N 3.00 4.11 0.15 1.70 2.20 0.16 -4.90 119.74 126.16 1fwe s LYS 50 Ca 0.35 0.11 -0.20 0.00 -0.36 0.00 0.00 55.97 55.87 1fwe s LYS 50 Cb -0.14 -3.58 0.07 0.00 -1.51 0.00 0.00 37.83 32.67 1fwe s LYS 50 CO 0.11 -0.11 0.94 1.97 -0.36 0.00 0.00 175.35 177.89 1fwe n PHE 51 N 4.76 -1.19 -2.63 4.03 1.16 -1.26 -1.54 117.46 120.79 1fwe n PHE 51 Ca -0.09 -1.09 -0.42 0.00 -1.87 0.00 0.00 57.45 53.99 1fwe n PHE 51 Cb 0.51 0.53 -0.03 0.00 -1.61 0.00 0.00 39.48 38.88 1fwe n PHE 51 CO 0.00 0.00 0.00 0.34 -1.87 0.00 0.00 176.76 175.23 1fwe s ASP 52 N -3.21 6.42 0.42 5.98 -1.08 -1.26 -4.84 116.67 119.11 1fwe s ASP 52 Ca 0.21 -1.28 0.10 0.00 -0.52 0.00 0.00 52.55 51.06 1fwe s ASP 52 Cb -0.02 -2.53 0.92 0.00 -1.46 0.00 0.00 42.92 39.82 1fwe s ASP 52 CO 0.04 -1.51 2.02 0.03 0.52 0.00 0.00 175.17 176.27 1fwe h ARG 53 N 9.70 0.29 -0.76 4.34 2.47 -1.97 -2.63 114.38 125.82 1fwe h ARG 53 Ca 0.05 -0.04 -0.04 0.00 -1.26 0.00 0.00 59.98 58.70 1fwe h ARG 53 Cb 1.03 -0.06 -0.03 0.00 -1.65 0.00 0.00 29.97 29.25 1fwe h ARG 53 CO 1.33 0.29 0.33 0.37 0.56 0.00 0.00 179.97 182.85 1fwe h GLN 54 N 0.29 1.11 -0.08 0.04 4.15 -1.95 -2.75 115.11 115.92 1fwe h GLN 54 Ca 0.07 -0.18 -0.16 0.00 0.77 0.00 0.00 58.65 59.15 1fwe h GLN 54 Cb 0.14 -0.19 -0.01 0.00 0.21 0.00 0.00 27.48 27.62 1fwe h GLN 54 CO -0.00 0.88 -0.64 0.37 -1.93 0.00 0.00 178.83 177.51 1fwe h GLN 55 N 1.09 0.32 0.00 1.69 5.75 -1.89 -3.19 115.11 118.88 1fwe h GLN 55 Ca 0.26 -0.23 0.00 0.00 -0.15 0.00 0.00 58.65 58.52 1fwe h GLN 55 Cb 0.17 0.04 0.00 0.00 1.07 0.00 0.00 27.48 28.76 1fwe h GLN 55 CO -0.03 0.86 0.00 0.00 -2.65 0.00 0.00 178.83 177.01 1fwe n ALA 56 N -2.49 2.56 -1.97 3.38 0.00 -1.05 -4.88 120.51 116.07 1fwe n ALA 56 Ca -0.03 -0.08 -0.42 0.00 0.00 0.00 0.00 53.44 52.91 1fwe n ALA 56 Cb 0.65 -1.20 -0.03 0.00 0.00 0.00 0.00 19.45 18.87 1fwe n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1fwe s ALA 57 N -2.00 3.65 -0.21 0.00 0.00 -1.18 -2.26 121.76 119.77 1fwe s ALA 57 Ca 0.18 1.11 0.00 0.00 0.00 0.00 0.00 51.96 53.25 1fwe s ALA 57 Cb 0.08 -3.70 0.00 0.00 0.00 0.00 0.00 23.12 19.50 1fwe s ALA 57 CO 0.14 -1.17 0.00 0.41 0.00 0.00 0.00 175.76 175.14 1fwe n GLY 58 N 4.01 0.54 3.43 0.00 0.00 -1.26 -5.00 105.19 106.91 1fwe n GLY 58 Ca 0.16 -0.85 -0.23 0.00 0.00 0.00 0.00 46.02 45.11 1fwe n GLY 58 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1fwe s TYR 59 N -2.06 2.12 0.20 1.61 2.02 -0.96 -0.31 117.35 119.97 1fwe s TYR 59 Ca 0.00 -0.40 -0.01 0.00 -0.37 0.00 0.00 57.07 56.28 1fwe s TYR 59 Cb 0.00 -0.94 -0.04 0.00 -0.40 0.00 0.00 41.96 40.58 1fwe s TYR 59 CO 0.00 0.60 0.14 -0.98 -1.57 0.00 0.00 175.55 173.74 1fwe s ARG 60 N -3.48 1.20 0.20 -0.62 1.70 0.18 -1.91 118.95 116.22 1fwe s ARG 60 Ca 0.27 -1.60 -0.31 0.00 -0.47 0.00 0.00 55.73 53.62 1fwe s ARG 60 Cb -0.04 0.28 -0.10 0.00 -0.57 0.00 0.00 34.95 34.51 1fwe s ARG 60 CO 0.12 -0.39 1.55 -0.51 -1.08 0.00 0.00 175.30 174.99 1fwe s LEU 61 N -3.15 4.37 -1.42 -1.89 1.43 -1.16 -0.43 118.68 116.43 1fwe s LEU 61 Ca 0.37 2.68 -0.10 0.00 -1.03 0.00 0.00 54.13 56.06 1fwe s LEU 61 Cb 0.07 -3.61 0.06 0.00 0.03 0.00 0.00 46.19 42.74 1fwe s LEU 61 CO 0.11 -0.81 2.34 -3.20 0.23 0.00 0.00 176.35 175.02 1fwe n ASN 62 N 3.35 6.22 -4.25 2.29 2.85 -0.15 -4.67 115.26 120.89 1fwe n ASN 62 Ca 0.11 -2.91 -0.14 0.00 -0.11 0.00 0.00 54.58 51.53 1fwe n ASN 62 Cb 0.39 -1.52 -0.10 0.00 1.24 0.00 0.00 39.78 39.78 1fwe n ASN 62 CO 0.00 0.00 0.00 0.27 -2.11 0.00 0.00 177.26 175.42 1fwe s ILE 63 N 1.28 1.07 0.31 -1.44 -4.36 -1.26 -4.93 121.20 111.88 1fwe s ILE 63 Ca 0.52 -2.04 -0.29 0.00 -0.26 0.00 0.00 60.65 58.58 1fwe s ILE 63 Cb 0.15 -1.92 -0.13 0.00 1.25 0.00 0.00 42.46 41.81 1fwe s ILE 63 CO -0.06 -0.68 1.30 -0.81 0.24 0.00 0.00 174.94 174.93 1fwe n PRO 64 N -0.22 2.06 -1.59 0.37 -0.04 -1.26 -4.86 135.00 129.47 1fwe n PRO 64 Ca -0.09 0.73 -0.48 0.00 -0.04 0.00 0.00 63.50 63.61 1fwe n PRO 64 Cb 0.61 -2.31 -0.04 0.00 -0.04 0.00 0.00 33.50 31.72 1fwe n PRO 64 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1fwe n ALA 65 N 0.71 -0.43 0.00 0.55 0.00 -1.26 -1.94 120.51 118.14 1fwe n ALA 65 Ca 0.07 0.45 0.00 0.00 0.00 0.00 0.00 53.44 53.96 1fwe n ALA 65 Cb 0.35 -2.07 0.00 0.00 0.00 0.00 0.00 19.45 17.73 1fwe n ALA 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1fwe n GLY 66 N 2.00 2.29 3.98 0.00 0.00 -1.26 -5.03 105.19 107.17 1fwe n GLY 66 Ca 0.14 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.92 1fwe n GLY 66 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1fwe s THR 67 N -2.65 2.22 0.18 2.61 -4.23 -0.82 -4.85 115.64 108.10 1fwe s THR 67 Ca 0.00 -0.53 -0.08 0.00 -1.18 0.00 0.00 61.69 59.91 1fwe s THR 67 Cb 0.00 -2.69 -0.02 0.00 1.34 0.00 0.00 72.50 71.13 1fwe s THR 67 CO 0.00 0.00 0.27 0.00 -0.54 0.00 0.00 174.62 174.35 1fwe s ALA 68 N -3.15 0.24 -0.06 3.99 0.00 -1.26 -1.36 121.76 120.15 1fwe s ALA 68 Ca 0.65 -1.08 0.05 0.00 0.00 0.00 0.00 51.96 51.58 1fwe s ALA 68 Cb -0.06 1.00 -0.01 0.00 0.00 0.00 0.00 23.12 24.04 1fwe s ALA 68 CO 0.44 -0.66 -0.23 0.08 0.00 0.00 0.00 175.76 175.39 1fwe s VAL 69 N -4.02 1.90 0.07 0.00 1.01 -0.51 -4.96 120.40 113.89 1fwe s VAL 69 Ca 0.23 -0.97 0.05 0.00 0.00 0.00 0.00 61.98 61.28 1fwe s VAL 69 Cb 0.04 -1.62 -0.04 0.00 0.00 0.00 0.00 36.38 34.75 1fwe s VAL 69 CO 0.04 0.53 -0.04 -0.60 0.00 0.00 0.00 175.10 175.03 1fwe s ARG 70 N -0.00 2.46 -0.18 2.72 3.52 -1.26 -0.74 118.95 125.47 1fwe s ARG 70 Ca -0.07 -0.84 -0.01 0.00 -0.13 0.00 0.00 55.73 54.68 1fwe s ARG 70 Cb -0.14 -2.49 0.05 0.00 -1.56 0.00 0.00 34.95 30.81 1fwe s ARG 70 CO 0.04 0.55 -0.02 -0.06 -0.81 0.00 0.00 175.30 175.01 1fwe s PHE 71 N -1.21 1.50 0.80 5.12 0.08 0.11 -4.99 117.98 119.39 1fwe s PHE 71 Ca 0.22 -1.05 -0.12 0.00 0.12 0.00 0.00 56.93 56.11 1fwe s PHE 71 Cb -0.11 -1.22 0.07 0.00 -0.57 0.00 0.00 43.02 41.19 1fwe s PHE 71 CO 0.14 -0.62 1.10 -1.21 -0.10 0.00 0.00 175.22 174.54 1fwe s GLU 72 N 1.70 2.09 0.27 0.44 0.41 -1.26 -1.30 118.70 121.05 1fwe s GLU 72 Ca -0.01 0.55 -0.31 0.00 -0.41 0.00 0.00 54.97 54.80 1fwe s GLU 72 Cb -0.16 -1.93 -0.12 0.00 -1.78 0.00 0.00 34.13 30.14 1fwe s GLU 72 CO -0.07 -1.59 1.63 -2.30 -0.49 0.00 0.00 175.26 172.44 1fwe n PRO 73 N -3.40 2.73 -0.25 0.39 -0.02 -1.26 -1.59 135.00 131.59 1fwe n PRO 73 Ca 0.07 0.97 0.00 0.00 -2.02 0.00 0.00 63.50 62.52 1fwe n PRO 73 Cb 0.57 -2.78 0.00 0.00 -0.02 0.00 0.00 33.50 31.27 1fwe n PRO 73 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1fwe n GLY 74 N 2.66 2.00 3.76 -1.23 0.00 -0.56 -5.01 105.19 106.80 1fwe n GLY 74 Ca 0.11 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.72 1fwe n GLY 74 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1fwe s GLN 75 N -0.17 4.56 -0.04 1.61 0.74 -0.62 -4.71 119.66 121.03 1fwe s GLN 75 Ca 0.00 1.90 0.03 0.00 0.05 0.00 0.00 55.36 57.34 1fwe s GLN 75 Cb 0.00 -3.18 0.00 0.00 1.10 0.00 0.00 33.01 30.93 1fwe s GLN 75 CO 0.00 0.08 -0.13 0.21 -0.55 0.00 0.00 175.29 174.90 1fwe s LYS 76 N -1.26 1.39 0.24 1.67 2.20 -1.26 -0.37 119.74 122.35 1fwe s LYS 76 Ca 0.47 -0.45 -0.22 0.00 -0.36 0.00 0.00 55.97 55.41 1fwe s LYS 76 Cb -0.34 -1.24 0.04 0.00 -1.51 0.00 0.00 37.83 34.79 1fwe s LYS 76 CO 0.42 0.16 0.73 -0.98 -0.36 0.00 0.00 175.35 175.32 1fwe s ARG 77 N 0.18 1.60 -0.16 4.03 1.70 0.12 -4.98 118.95 121.43 1fwe s ARG 77 Ca -0.05 -0.83 -0.03 0.00 -0.47 0.00 0.00 55.73 54.35 1fwe s ARG 77 Cb -0.11 0.58 -0.02 0.00 -0.57 0.00 0.00 34.95 34.83 1fwe s ARG 77 CO 0.02 -0.73 -0.05 -2.00 -1.08 0.00 0.00 175.30 171.46 1fwe s GLU 78 N -3.80 3.59 0.28 3.89 2.12 -1.26 0.05 118.70 123.57 1fwe s GLU 78 Ca 0.09 -0.55 0.11 0.00 0.36 0.00 0.00 54.97 54.98 1fwe s GLU 78 Cb -0.04 -2.91 -0.05 0.00 0.26 0.00 0.00 34.13 31.39 1fwe s GLU 78 CO 0.02 0.16 -0.15 0.14 -0.54 0.00 0.00 175.26 174.89 1fwe s VAL 79 N 0.57 2.73 -0.13 3.70 -7.23 0.08 -4.94 120.40 115.19 1fwe s VAL 79 Ca -0.03 -2.28 -0.02 0.00 -1.81 0.00 0.00 61.98 57.84 1fwe s VAL 79 Cb -0.14 -2.44 -0.03 0.00 0.56 0.00 0.00 36.38 34.33 1fwe s VAL 79 CO 0.03 -0.39 -0.06 -0.70 -0.31 0.00 0.00 175.10 173.66 1fwe s GLU 80 N -3.54 3.38 0.13 4.82 2.12 -1.26 -1.12 118.70 123.22 1fwe s GLU 80 Ca 0.30 -0.56 0.06 0.00 0.36 0.00 0.00 54.97 55.13 1fwe s GLU 80 Cb -0.05 -2.77 -0.04 0.00 0.26 0.00 0.00 34.13 31.52 1fwe s GLU 80 CO 0.16 0.35 0.01 -0.51 -0.54 0.00 0.00 175.26 174.73 1fwe s LEU 81 N 0.05 3.41 -0.02 2.70 1.02 0.11 -0.98 118.68 124.97 1fwe s LEU 81 Ca -0.01 -0.27 0.04 0.00 0.02 0.00 0.00 54.13 53.91 1fwe s LEU 81 Cb -0.14 -2.10 -0.01 0.00 0.02 0.00 0.00 46.19 43.96 1fwe s LEU 81 CO 0.03 0.13 -0.15 0.54 0.02 0.00 0.00 176.35 176.92 1fwe s VAL 82 N -1.52 1.21 0.50 -1.59 0.11 0.43 -1.54 120.40 118.00 1fwe s VAL 82 Ca 0.27 -0.64 -0.21 0.00 -2.93 0.00 0.00 61.98 58.47 1fwe s VAL 82 Cb -0.11 -1.02 -0.07 0.00 -1.53 0.00 0.00 36.38 33.66 1fwe s VAL 82 CO 0.19 0.35 1.12 0.00 -3.33 0.00 0.00 175.10 173.43 1fwe s ALA 83 N -0.24 2.83 0.60 1.54 0.00 -0.59 -0.65 121.76 125.25 1fwe s ALA 83 Ca 0.03 0.82 -0.18 0.00 0.00 0.00 0.00 51.96 52.64 1fwe s ALA 83 Cb -0.07 -3.35 -0.03 0.00 0.00 0.00 0.00 23.12 19.67 1fwe s ALA 83 CO -0.00 -0.64 1.13 -0.06 0.00 0.00 0.00 175.76 176.19 1fwe s PHE 84 N -1.72 2.60 0.00 0.00 0.08 0.58 -4.86 117.98 114.65 1fwe s PHE 84 Ca 0.68 1.55 0.00 0.00 0.12 0.00 0.00 56.93 59.28 1fwe s PHE 84 Cb -0.24 -3.27 0.00 0.00 -0.57 0.00 0.00 43.02 38.93 1fwe s PHE 84 CO 0.28 -1.72 0.00 0.00 -0.10 0.00 0.00 175.22 173.68 1fwe n ALA 85 N -1.77 0.00 -0.78 5.36 0.00 -1.26 -4.80 120.51 117.26 1fwe n ALA 85 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.55 1fwe n ALA 85 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.96 1fwe n ALA 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1fwe n GLY 86 N 5.00 3.09 0.29 0.00 0.00 -1.26 -1.30 105.19 111.01 1fwe n GLY 86 Ca 0.00 -0.18 0.13 0.00 0.00 0.00 0.00 46.02 45.97 1fwe n GLY 86 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1fwe n HIS 87 N 13.56 0.00 -3.66 1.61 8.25 -1.26 -4.95 115.22 128.77 1fwe n HIS 87 Ca 0.00 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.21 1fwe n HIS 87 Cb 0.00 -0.10 0.04 0.00 1.12 0.00 0.00 29.99 31.04 1fwe n HIS 87 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1fwe n ARG 88 N -0.53 -2.76 -4.19 -0.41 1.74 -0.42 -4.74 116.66 105.35 1fwe n ARG 88 Ca 0.12 0.56 -0.29 0.00 -0.77 0.00 0.00 57.85 57.48 1fwe n ARG 88 Cb 0.36 -4.74 -0.17 0.00 -1.02 0.00 0.00 32.46 26.90 1fwe n ARG 88 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1fwe s ALA 89 N -3.58 1.67 -0.25 7.54 0.00 -1.26 -0.55 121.76 125.32 1fwe s ALA 89 Ca 0.27 -0.75 -0.08 0.00 0.00 0.00 0.00 51.96 51.40 1fwe s ALA 89 Cb -0.08 -0.92 -0.03 0.00 0.00 0.00 0.00 23.12 22.08 1fwe s ALA 89 CO 0.83 -0.25 0.10 0.08 0.00 0.00 0.00 175.76 176.53 1fwe s VAL 90 N 1.30 4.60 -0.05 0.00 1.01 0.48 -4.91 120.40 122.84 1fwe s VAL 90 Ca -0.00 -0.07 0.03 0.00 0.00 0.00 0.00 61.98 61.93 1fwe s VAL 90 Cb -0.14 -3.16 0.01 0.00 0.00 0.00 0.00 36.38 33.09 1fwe s VAL 90 CO -0.06 0.32 -0.13 -0.36 0.00 0.00 0.00 175.10 174.88 1fwe s PHE 91 N 1.57 1.37 0.00 5.22 0.40 -1.26 -0.63 117.98 124.65 1fwe s PHE 91 Ca 0.06 -0.42 0.00 0.00 -0.60 0.00 0.00 56.93 55.97 1fwe s PHE 91 Cb -0.15 -0.97 0.00 0.00 0.51 0.00 0.00 43.02 42.41 1fwe s PHE 91 CO 0.05 -0.19 0.00 0.41 0.70 0.00 0.00 175.22 176.20 1fwe n GLY 92 N 3.46 0.48 7.00 4.36 0.00 -1.26 -5.00 105.19 114.23 1fwe n GLY 92 Ca -0.20 -1.78 0.00 0.00 0.00 0.00 0.00 46.02 44.04 1fwe n GLY 92 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1fwe n PHE 93 N 0.00 0.00 1.10 1.61 3.01 -1.26 -0.82 117.46 121.09 1fwe n PHE 93 Ca 0.00 0.00 0.07 0.00 1.01 0.00 0.00 57.45 58.53 1fwe n PHE 93 Cb 0.00 0.00 0.23 0.00 -0.01 0.00 0.00 39.48 39.70 1fwe n PHE 93 CO 0.00 0.00 0.00 0.54 1.01 0.00 0.00 176.76 178.31 1fwe n ARG 94 N 14.00 1.71 -2.10 -1.08 1.74 -1.26 -4.92 116.66 124.75 1fwe n ARG 94 Ca 0.00 -1.09 -0.12 0.00 -0.77 0.00 0.00 57.85 55.87 1fwe n ARG 94 Cb 0.00 -1.30 -0.01 0.00 -1.02 0.00 0.00 32.46 30.13 1fwe n ARG 94 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1fwe n GLY 95 N 1.04 0.08 0.07 -0.13 0.00 -0.00 -4.95 105.19 101.30 1fwe n GLY 95 Ca 0.13 -0.40 -0.07 0.00 0.00 0.00 0.00 46.02 45.67 1fwe n GLY 95 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1fwe h GLU 96 N 0.00 0.00 0.00 1.61 5.08 -1.92 -3.42 114.58 115.93 1fwe h GLU 96 Ca -0.28 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.08 1fwe h GLU 96 Cb 1.15 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.40 1fwe h GLU 96 CO 0.34 0.69 -0.49 1.55 -1.00 0.00 0.00 179.01 180.09 1fwe n VAL 97 N -3.17 1.03 -3.55 3.13 3.14 -1.26 -5.04 118.33 112.61 1fwe n VAL 97 Ca -0.09 0.26 -0.24 0.00 -2.96 0.00 0.00 64.34 61.31 1fwe n VAL 97 Cb 0.98 -1.89 0.05 0.00 -1.06 0.00 0.00 33.84 31.92 1fwe n VAL 97 CO 0.00 0.00 0.00 0.23 -6.46 0.00 0.00 176.83 170.60 1fwe n MET 98 N -3.70 -2.47 -3.99 1.45 2.81 -0.26 -4.91 117.12 106.06 1fwe n MET 98 Ca -0.07 0.62 0.00 0.00 -1.81 0.00 0.00 57.70 56.44 1fwe n MET 98 Cb 0.25 -4.91 0.00 0.00 -0.71 0.00 0.00 33.22 27.86 1fwe n MET 98 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1fwe n GLY 99 N -1.52 -1.72 3.73 3.03 0.00 0.20 -4.96 105.19 103.95 1fwe n GLY 99 Ca -0.14 -1.25 -0.35 0.00 0.00 0.00 0.00 46.02 44.28 1fwe n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1fwe s PRO 100 N -2.00 2.30 0.00 1.61 0.04 -1.26 -0.39 135.00 135.30 1fwe s PRO 100 Ca 0.00 1.76 0.00 0.00 0.04 0.00 0.00 61.00 62.80 1fwe s PRO 100 Cb 0.00 -1.85 0.00 0.00 0.04 0.00 0.00 34.50 32.69 1fwe s PRO 100 CO 0.00 -1.71 0.00 -0.11 0.04 0.00 0.00 177.00 175.22