#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fwi s ILE 2 N 0.00 1.43 0.14 1.12 1.01 -1.26 -5.10 121.20 118.54 1fwi s ILE 2 Ca 0.00 -0.67 -0.35 0.00 0.00 0.00 0.00 60.65 59.63 1fwi s ILE 2 Cb 0.00 -1.44 -0.15 0.00 0.01 0.00 0.00 42.46 40.88 1fwi s ILE 2 CO 0.00 0.32 1.46 -2.65 0.00 0.00 0.00 174.94 174.07 1fwi n PRO 3 N 4.79 1.74 -1.46 2.79 -0.02 -1.26 -2.11 135.00 139.48 1fwi n PRO 3 Ca -0.15 0.63 -0.16 0.00 -2.02 0.00 0.00 63.50 61.80 1fwi n PRO 3 Cb 0.49 -2.33 -0.07 0.00 -0.02 0.00 0.00 33.50 31.57 1fwi n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1fwi n GLY 4 N 2.92 1.57 3.74 -1.23 0.00 -1.26 -4.98 105.19 105.96 1fwi n GLY 4 Ca 0.17 -0.20 -0.33 0.00 0.00 0.00 0.00 46.02 45.65 1fwi n GLY 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1fwi s GLU 5 N -3.30 2.38 0.21 1.61 -1.05 -0.90 -5.03 118.70 112.62 1fwi s GLU 5 Ca 0.00 1.54 0.03 0.00 -0.15 0.00 0.00 54.97 56.40 1fwi s GLU 5 Cb 0.00 -1.88 -0.03 0.00 -0.44 0.00 0.00 34.13 31.77 1fwi s GLU 5 CO 0.00 -1.60 0.35 0.71 0.95 0.00 0.00 175.26 175.66 1fwi s TYR 6 N -2.24 3.47 -0.47 4.83 4.12 -1.26 -5.04 117.35 120.76 1fwi s TYR 6 Ca 0.70 0.10 0.04 0.00 0.02 0.00 0.00 57.07 57.93 1fwi s TYR 6 Cb -0.24 -1.66 0.17 0.00 -1.52 0.00 0.00 41.96 38.70 1fwi s TYR 6 CO 0.45 0.44 0.36 -1.58 0.02 0.00 0.00 175.55 175.24 1fwi s HIS 7 N -1.90 1.64 0.00 2.71 5.65 -1.26 -5.10 115.29 117.04 1fwi s HIS 7 Ca 0.35 -2.50 -0.29 0.00 0.25 0.00 0.00 55.06 52.88 1fwi s HIS 7 Cb -0.10 -1.35 -0.03 0.00 -1.18 0.00 0.00 32.58 29.91 1fwi s HIS 7 CO 0.29 -0.77 0.93 0.08 -0.65 0.00 0.00 174.74 174.63 1fwi s VAL 8 N -0.17 4.85 0.19 0.89 1.01 -1.26 -5.04 120.40 120.88 1fwi s VAL 8 Ca 0.29 1.96 -0.30 0.00 0.00 0.00 0.00 61.98 63.93 1fwi s VAL 8 Cb -0.02 -4.27 -0.08 0.00 0.00 0.00 0.00 36.38 32.01 1fwi s VAL 8 CO -0.16 0.20 1.01 -1.59 0.00 0.00 0.00 175.10 174.55 1fwi s LYS 9 N 0.84 4.72 0.75 2.72 -2.85 -1.26 -5.01 119.74 119.65 1fwi s LYS 9 Ca 0.49 1.58 -0.15 0.00 -1.00 0.00 0.00 55.97 56.89 1fwi s LYS 9 Cb -0.21 -3.29 0.05 0.00 -2.06 0.00 0.00 37.83 32.32 1fwi s LYS 9 CO 0.27 0.28 1.23 -1.25 0.10 0.00 0.00 175.35 175.98 1fwi s PRO 10 N -0.69 1.96 0.00 1.78 0.04 -1.26 -4.92 135.00 131.92 1fwi s PRO 10 Ca 0.45 1.84 0.00 0.00 0.04 0.00 0.00 61.00 63.33 1fwi s PRO 10 Cb -0.27 -1.80 0.00 0.00 0.04 0.00 0.00 34.50 32.47 1fwi s PRO 10 CO 0.33 -1.99 0.00 0.41 0.04 0.00 0.00 177.00 175.79 1fwi n GLY 11 N 0.58 0.89 3.17 0.56 0.00 -1.26 -5.12 105.19 104.00 1fwi n GLY 11 Ca 0.14 -1.96 -0.10 0.00 0.00 0.00 0.00 46.02 44.10 1fwi n GLY 11 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1fwi s GLN 12 N -1.66 0.96 -0.09 1.61 -0.21 -1.26 -5.15 119.66 113.85 1fwi s GLN 12 Ca 0.00 -1.45 0.04 0.00 0.02 0.00 0.00 55.36 53.97 1fwi s GLN 12 Cb 0.00 0.15 -0.00 0.00 1.00 0.00 0.00 33.01 34.15 1fwi s GLN 12 CO 0.00 -0.23 -0.23 0.42 -2.12 0.00 0.00 175.29 173.12 1fwi s ILE 13 N -3.97 2.15 -0.08 1.08 -1.09 -1.26 -5.11 121.20 112.93 1fwi s ILE 13 Ca 0.24 -1.00 -0.21 0.00 -2.23 0.00 0.00 60.65 57.45 1fwi s ILE 13 Cb 0.07 -1.81 -0.04 0.00 -1.58 0.00 0.00 42.46 39.10 1fwi s ILE 13 CO 0.02 0.56 0.59 0.00 -1.23 0.00 0.00 174.94 174.89 1fwi s ALA 14 N 0.19 3.42 0.13 9.38 0.00 -1.26 -5.07 121.76 128.55 1fwi s ALA 14 Ca -0.14 -0.01 0.03 0.00 0.00 0.00 0.00 51.96 51.84 1fwi s ALA 14 Cb -0.17 -2.80 -0.04 0.00 0.00 0.00 0.00 23.12 20.12 1fwi s ALA 14 CO 0.07 -0.01 0.18 -0.51 0.00 0.00 0.00 175.76 175.49 1fwi s LEU 15 N 0.55 4.04 -1.58 0.00 1.43 -1.26 -4.65 118.68 117.21 1fwi s LEU 15 Ca 0.32 0.04 -0.04 0.00 -1.03 0.00 0.00 54.13 53.41 1fwi s LEU 15 Cb -0.17 -2.65 0.04 0.00 0.03 0.00 0.00 46.19 43.44 1fwi s LEU 15 CO 0.15 0.10 0.20 0.59 0.23 0.00 0.00 176.35 177.62 1fwi n ASN 16 N -0.15 0.13 -4.78 2.29 5.03 -1.26 -4.89 115.26 111.63 1fwi n ASN 16 Ca -0.07 -1.21 -0.35 0.00 0.87 0.00 0.00 54.58 53.81 1fwi n ASN 16 Cb 0.53 -1.92 0.00 0.00 -1.02 0.00 0.00 39.78 37.37 1fwi n ASN 16 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1fwi s THR 17 N -4.10 3.20 -0.73 3.41 -4.23 -1.26 -3.52 115.64 108.41 1fwi s THR 17 Ca 0.15 0.74 0.00 0.00 -1.18 0.00 0.00 61.69 61.40 1fwi s THR 17 Cb -0.09 -3.29 0.00 0.00 1.34 0.00 0.00 72.50 70.46 1fwi s THR 17 CO 0.98 -0.17 0.00 0.61 -0.54 0.00 0.00 174.62 175.50 1fwi n GLY 18 N 0.10 0.88 3.37 3.99 0.00 -1.26 -5.02 105.19 107.25 1fwi n GLY 18 Ca 0.11 -0.43 -0.30 0.00 0.00 0.00 0.00 46.02 45.40 1fwi n GLY 18 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1fwi s ARG 19 N -2.28 1.66 0.26 1.61 0.52 -1.23 -5.10 118.95 114.39 1fwi s ARG 19 Ca 0.00 -1.20 -0.31 0.00 -0.52 0.00 0.00 55.73 53.70 1fwi s ARG 19 Cb 0.00 -1.96 -0.12 0.00 0.52 0.00 0.00 34.95 33.39 1fwi s ARG 19 CO 0.00 0.49 1.63 0.00 0.02 0.00 0.00 175.30 177.44 1fwi n ALA 20 N 1.43 2.52 -2.64 2.13 0.00 -1.26 -4.85 120.51 117.84 1fwi n ALA 20 Ca -0.17 0.39 -0.15 0.00 0.00 0.00 0.00 53.44 53.51 1fwi n ALA 20 Cb 0.52 -2.47 -0.11 0.00 0.00 0.00 0.00 19.45 17.39 1fwi n ALA 20 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1fwi s THR 21 N 0.40 0.85 -0.04 0.00 -4.23 -1.26 -0.91 115.64 110.45 1fwi s THR 21 Ca 0.68 -1.40 -0.15 0.00 -1.18 0.00 0.00 61.69 59.64 1fwi s THR 21 Cb -0.51 -1.08 0.03 0.00 1.34 0.00 0.00 72.50 72.28 1fwi s THR 21 CO 0.43 -0.44 0.33 0.00 -0.54 0.00 0.00 174.62 174.40 1fwi s ARG 23 N -1.00 3.43 -0.01 0.00 0.52 -1.26 0.18 118.95 120.82 1fwi s ARG 23 Ca -0.11 -0.15 0.01 0.00 -0.52 0.00 0.00 55.73 54.97 1fwi s ARG 23 Cb -0.04 -3.18 0.00 0.00 0.52 0.00 0.00 34.95 32.25 1fwi s ARG 23 CO 0.04 0.77 -0.03 0.08 0.02 0.00 0.00 175.30 176.18 1fwi s VAL 24 N -1.05 0.26 -0.14 3.52 1.01 -0.41 -4.98 120.40 118.62 1fwi s VAL 24 Ca 0.16 -0.12 -0.20 0.00 0.00 0.00 0.00 61.98 61.82 1fwi s VAL 24 Cb -0.12 -0.24 -0.03 0.00 0.00 0.00 0.00 36.38 35.98 1fwi s VAL 24 CO 0.05 0.09 0.58 -0.69 0.00 0.00 0.00 175.10 175.13 1fwi s VAL 25 N 0.07 5.09 -0.02 2.92 1.01 -1.26 -0.85 120.40 127.36 1fwi s VAL 25 Ca -0.00 1.15 0.07 0.00 0.00 0.00 0.00 61.98 63.20 1fwi s VAL 25 Cb -0.03 -3.91 -0.02 0.00 0.00 0.00 0.00 36.38 32.42 1fwi s VAL 25 CO -0.00 0.23 -0.24 -0.69 0.00 0.00 0.00 175.10 174.40 1fwi s VAL 26 N 1.16 1.88 -0.05 2.92 1.01 0.15 -4.60 120.40 122.87 1fwi s VAL 26 Ca 0.30 -1.01 0.01 0.00 0.00 0.00 0.00 61.98 61.28 1fwi s VAL 26 Cb -0.16 -1.56 0.02 0.00 0.00 0.00 0.00 36.38 34.68 1fwi s VAL 26 CO 0.12 0.53 -0.06 -0.70 0.00 0.00 0.00 175.10 174.99 1fwi s GLU 27 N -0.52 1.00 -0.37 2.72 2.12 -0.82 0.21 118.70 123.05 1fwi s GLU 27 Ca 0.08 -0.16 -0.25 0.00 0.36 0.00 0.00 54.97 55.00 1fwi s GLU 27 Cb -0.09 -0.95 0.01 0.00 0.26 0.00 0.00 34.13 33.35 1fwi s GLU 27 CO -0.01 -0.06 0.89 1.21 -0.54 0.00 0.00 175.26 176.75 1fwi s ASN 28 N 0.88 6.65 0.00 -1.70 3.84 0.12 -0.02 114.94 124.71 1fwi s ASN 28 Ca -0.11 0.52 0.23 0.00 0.21 0.00 0.00 52.86 53.71 1fwi s ASN 28 Cb -0.15 -2.45 0.11 0.00 -0.55 0.00 0.00 41.25 38.22 1fwi s ASN 28 CO 0.01 -0.83 1.16 1.41 -2.79 0.00 0.00 177.10 176.06 1fwi n HIS 29 N 6.70 0.00 -1.92 0.43 8.25 -0.35 -0.77 115.22 127.56 1fwi n HIS 29 Ca 0.06 0.00 -0.29 0.00 -0.26 0.00 0.00 57.72 57.23 1fwi n HIS 29 Cb 0.48 -0.02 0.13 0.00 1.12 0.00 0.00 29.99 31.69 1fwi n HIS 29 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1fwi s GLY 30 N -2.53 1.66 0.00 -1.41 0.00 -1.25 -4.87 107.32 98.92 1fwi s GLY 30 Ca 0.19 -0.87 0.23 0.00 0.00 0.00 0.00 44.72 44.27 1fwi s GLY 30 CO 0.59 -0.27 1.40 2.09 0.00 0.00 0.00 173.10 176.90 1fwi n ASP 31 N -3.48 3.06 -4.17 1.64 5.75 -1.26 -4.11 116.55 113.98 1fwi n ASP 31 Ca 0.11 -1.95 -0.21 0.00 -0.01 0.00 0.00 54.79 52.73 1fwi n ASP 31 Cb 0.60 -0.16 -0.13 0.00 -1.03 0.00 0.00 41.12 40.40 1fwi n ASP 31 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 1fwi s ARG 32 N -1.69 1.04 0.66 0.11 0.52 -1.26 -4.83 118.95 113.50 1fwi s ARG 32 Ca 0.35 -0.81 -0.18 0.00 -0.52 0.00 0.00 55.73 54.57 1fwi s ARG 32 Cb 0.21 -1.08 -0.01 0.00 0.52 0.00 0.00 34.95 34.60 1fwi s ARG 32 CO 0.31 0.27 1.29 -1.25 0.02 0.00 0.00 175.30 175.93 1fwi s PRO 33 N -1.17 2.51 -0.04 3.54 0.04 -1.26 -4.50 135.00 134.11 1fwi s PRO 33 Ca 0.03 2.04 0.01 0.00 0.04 0.00 0.00 61.00 63.12 1fwi s PRO 33 Cb -0.08 -1.84 0.02 0.00 0.04 0.00 0.00 34.50 32.64 1fwi s PRO 33 CO 0.01 -1.62 -0.05 0.42 0.04 0.00 0.00 177.00 175.80 1fwi s ILE 34 N -1.45 0.56 -0.11 0.56 1.01 -0.61 -5.00 121.20 116.15 1fwi s ILE 34 Ca 0.82 -0.14 0.02 0.00 0.00 0.00 0.00 60.65 61.34 1fwi s ILE 34 Cb -0.37 -0.58 0.01 0.00 0.01 0.00 0.00 42.46 41.54 1fwi s ILE 34 CO 0.40 0.23 -0.17 -1.58 0.00 0.00 0.00 174.94 173.82 1fwi s GLN 35 N 0.86 2.38 -0.14 2.79 0.74 -1.26 0.17 119.66 125.20 1fwi s GLN 35 Ca -0.12 -0.62 -0.03 0.00 0.05 0.00 0.00 55.36 54.64 1fwi s GLN 35 Cb -0.14 -2.00 -0.03 0.00 1.10 0.00 0.00 33.01 31.94 1fwi s GLN 35 CO 0.01 -0.05 -0.04 0.08 -0.55 0.00 0.00 175.29 174.73 1fwi s VAL 36 N 0.95 3.88 0.56 1.34 1.01 -0.15 -4.93 120.40 123.06 1fwi s VAL 36 Ca -0.07 -0.38 -0.14 0.00 0.00 0.00 0.00 61.98 61.40 1fwi s VAL 36 Cb -0.15 -2.67 -0.06 0.00 0.00 0.00 0.00 36.38 33.50 1fwi s VAL 36 CO -0.02 0.52 1.00 -0.83 0.00 0.00 0.00 175.10 175.78 1fwi s GLY 37 N 0.07 1.88 0.40 4.51 0.00 -1.26 -1.67 107.32 111.26 1fwi s GLY 37 Ca -0.00 0.05 0.16 0.00 0.00 0.00 0.00 44.72 44.93 1fwi s GLY 37 CO 0.03 0.33 1.84 1.48 0.00 0.00 0.00 173.10 176.77 1fwi h SER 38 N 0.36 0.46 -0.44 1.64 4.64 -1.67 -2.71 113.55 115.83 1fwi h SER 38 Ca -0.46 0.05 0.00 0.00 -0.47 0.00 0.00 61.79 60.92 1fwi h SER 38 Cb 1.19 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 63.24 1fwi h SER 38 CO 0.62 0.18 0.00 1.41 -0.87 0.00 0.00 176.83 178.16 1fwi n HIS 39 N -4.55 0.69 -2.46 4.77 8.25 -1.26 -3.07 115.22 117.59 1fwi n HIS 39 Ca 0.20 -0.54 -0.40 0.00 -0.26 0.00 0.00 57.72 56.72 1fwi n HIS 39 Cb 0.70 -0.06 -0.04 0.00 1.12 0.00 0.00 29.99 31.70 1fwi n HIS 39 CO 0.00 0.00 0.00 -0.47 0.64 0.00 0.00 176.34 176.51 1fwi s TYR 40 N -1.22 3.49 -0.52 4.41 5.04 -1.02 -4.92 117.35 122.60 1fwi s TYR 40 Ca 0.32 1.68 -0.27 0.00 -2.44 0.00 0.00 57.07 56.36 1fwi s TYR 40 Cb 0.18 -3.28 -0.03 0.00 0.35 0.00 0.00 41.96 39.19 1fwi s TYR 40 CO 0.19 -0.64 1.92 -1.58 -1.34 0.00 0.00 175.55 174.11 1fwi s HIS 41 N -1.25 1.61 0.46 4.97 5.65 -1.26 -4.46 115.29 121.02 1fwi s HIS 41 Ca 0.47 0.85 0.23 0.00 0.25 0.00 0.00 55.06 56.87 1fwi s HIS 41 Cb -0.31 -4.03 1.24 0.00 -1.18 0.00 0.00 32.58 28.30 1fwi s HIS 41 CO 0.39 -2.50 1.87 0.35 -0.65 0.00 0.00 174.74 174.20 1fwi h PHE 42 N 15.08 0.34 0.00 3.88 3.57 -1.59 -0.09 116.94 138.12 1fwi h PHE 42 Ca -0.28 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.23 1fwi h PHE 42 Cb 1.18 -0.10 0.00 0.00 2.79 0.00 0.00 35.95 39.82 1fwi h PHE 42 CO 1.01 0.08 0.00 0.00 -2.23 0.00 0.00 178.31 177.17 1fwi n ALA 43 N -2.59 1.55 -1.08 2.41 0.00 -1.25 -2.84 120.51 116.71 1fwi n ALA 43 Ca 0.19 0.07 0.07 0.00 0.00 0.00 0.00 53.44 53.77 1fwi n ALA 43 Cb 0.80 -1.33 0.22 0.00 0.00 0.00 0.00 19.45 19.13 1fwi n ALA 43 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1fwi n GLU 44 N -2.07 2.33 -1.20 0.00 1.02 -0.05 -4.97 120.64 115.70 1fwi n GLU 44 Ca 0.02 -2.83 -0.29 0.00 -0.02 0.00 0.00 57.16 54.04 1fwi n GLU 44 Cb 0.18 -1.75 0.19 0.00 -0.02 0.00 0.00 31.44 30.05 1fwi n GLU 44 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1fwi s VAL 45 N -2.91 1.89 -0.13 2.62 -7.23 -1.13 -4.47 120.40 109.04 1fwi s VAL 45 Ca 0.40 0.00 -0.41 0.00 -1.81 0.00 0.00 61.98 60.16 1fwi s VAL 45 Cb 0.33 -2.53 -0.18 0.00 0.56 0.00 0.00 36.38 34.55 1fwi s VAL 45 CO 0.06 0.00 1.36 -3.20 -0.31 0.00 0.00 175.10 173.01 1fwi n ASN 46 N -4.31 1.06 0.22 4.85 2.85 -1.26 -4.81 115.26 113.86 1fwi n ASN 46 Ca 0.08 1.14 0.18 0.00 -0.11 0.00 0.00 54.58 55.87 1fwi n ASN 46 Cb 0.58 -1.01 0.79 0.00 1.24 0.00 0.00 39.78 41.38 1fwi n ASN 46 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1fwi h PRO 47 N 4.51 0.00 0.00 1.20 0.11 -1.98 -1.51 132.00 134.33 1fwi h PRO 47 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1fwi h PRO 47 Cb 1.38 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.49 1fwi h PRO 47 CO 0.80 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.59 1fwi h ALA 48 N 1.44 1.00 -2.16 -0.75 0.00 -1.96 -3.41 119.26 113.42 1fwi h ALA 48 Ca 0.09 0.00 -0.59 0.00 0.00 0.00 0.00 54.91 54.41 1fwi h ALA 48 Cb 0.83 0.00 -0.08 0.00 0.00 0.00 0.00 17.79 18.54 1fwi h ALA 48 CO -0.00 0.00 0.62 -0.51 0.00 0.00 0.00 179.25 179.36 1fwi s LEU 49 N -5.71 4.06 -0.22 0.00 1.43 -0.57 -1.20 118.68 116.46 1fwi s LEU 49 Ca 0.01 1.08 -0.15 0.00 -1.03 0.00 0.00 54.13 54.05 1fwi s LEU 49 Cb 0.09 -3.34 -0.04 0.00 0.03 0.00 0.00 46.19 42.94 1fwi s LEU 49 CO 0.48 -0.64 0.35 -0.75 0.23 0.00 0.00 176.35 176.03 1fwi s LYS 50 N 3.10 4.12 0.11 1.70 2.20 0.98 -4.91 119.74 127.03 1fwi s LYS 50 Ca 0.39 0.08 -0.25 0.00 -0.36 0.00 0.00 55.97 55.83 1fwi s LYS 50 Cb -0.14 -3.56 0.09 0.00 -1.51 0.00 0.00 37.83 32.70 1fwi s LYS 50 CO 0.09 -0.08 1.11 -0.59 -0.36 0.00 0.00 175.35 175.53 1fwi s PHE 51 N 1.44 -0.00 -0.99 4.03 -0.12 -1.26 -1.94 117.98 119.14 1fwi s PHE 51 Ca 0.16 -0.27 -0.23 0.00 -0.05 0.00 0.00 56.93 56.54 1fwi s PHE 51 Cb -0.15 0.63 0.02 0.00 -0.63 0.00 0.00 43.02 42.90 1fwi s PHE 51 CO 0.08 -0.67 1.61 0.34 -0.05 0.00 0.00 175.22 176.53 1fwi s ASP 52 N -3.29 6.09 0.49 1.98 -1.08 -1.26 -4.81 116.67 114.79 1fwi s ASP 52 Ca 0.19 -1.25 0.16 0.00 -0.52 0.00 0.00 52.55 51.13 1fwi s ASP 52 Cb -0.01 -2.57 1.16 0.00 -1.46 0.00 0.00 42.92 40.04 1fwi s ASP 52 CO 0.02 -1.88 2.07 0.03 0.52 0.00 0.00 175.17 175.93 1fwi h ARG 53 N 10.18 0.00 -0.41 4.34 2.47 -1.97 -2.23 114.38 126.76 1fwi h ARG 53 Ca 0.18 0.00 -0.08 0.00 -1.26 0.00 0.00 59.98 58.82 1fwi h ARG 53 Cb 1.00 0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 29.31 1fwi h ARG 53 CO 1.36 0.10 -0.07 0.37 0.56 0.00 0.00 179.97 182.29 1fwi h GLN 54 N 0.00 0.69 -0.05 0.04 4.15 -1.95 -2.65 115.11 115.34 1fwi h GLN 54 Ca -0.00 -0.20 -0.16 0.00 0.77 0.00 0.00 58.65 59.06 1fwi h GLN 54 Cb 0.17 -0.07 -0.01 0.00 0.21 0.00 0.00 27.48 27.78 1fwi h GLN 54 CO 0.01 0.75 -0.67 0.37 -1.93 0.00 0.00 178.83 177.37 1fwi h GLN 55 N 0.64 0.23 -0.00 1.69 5.75 -1.82 -3.12 115.11 118.49 1fwi h GLN 55 Ca 0.12 -0.18 0.00 0.00 -0.15 0.00 0.00 58.65 58.44 1fwi h GLN 55 Cb 0.50 0.03 0.00 0.00 1.07 0.00 0.00 27.48 29.08 1fwi h GLN 55 CO 0.03 0.82 -0.00 0.00 -2.65 0.00 0.00 178.83 177.02 1fwi n ALA 56 N -2.47 2.68 -1.67 3.38 0.00 -1.02 -4.87 120.51 116.54 1fwi n ALA 56 Ca -0.03 -0.21 -0.43 0.00 0.00 0.00 0.00 53.44 52.78 1fwi n ALA 56 Cb 0.66 -1.51 -0.03 0.00 0.00 0.00 0.00 19.45 18.58 1fwi n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1fwi s ALA 57 N -2.01 3.14 0.00 0.00 0.00 -1.07 -1.63 121.76 120.19 1fwi s ALA 57 Ca 0.47 1.00 0.00 0.00 0.00 0.00 0.00 51.96 53.43 1fwi s ALA 57 Cb 0.22 -3.96 0.00 0.00 0.00 0.00 0.00 23.12 19.38 1fwi s ALA 57 CO 0.37 -2.20 0.00 0.41 0.00 0.00 0.00 175.76 174.34 1fwi n GLY 58 N 5.14 0.65 3.63 0.00 0.00 -1.26 -5.03 105.19 108.33 1fwi n GLY 58 Ca 0.25 -0.23 -0.24 0.00 0.00 0.00 0.00 46.02 45.80 1fwi n GLY 58 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1fwi s TYR 59 N -2.00 2.59 0.18 1.61 2.02 -0.64 -0.83 117.35 120.27 1fwi s TYR 59 Ca 0.00 -0.33 -0.02 0.00 -0.37 0.00 0.00 57.07 56.35 1fwi s TYR 59 Cb 0.00 -1.33 -0.04 0.00 -0.40 0.00 0.00 41.96 40.19 1fwi s TYR 59 CO 0.00 0.55 0.12 -0.98 -1.57 0.00 0.00 175.55 173.67 1fwi s ARG 60 N -3.69 1.12 0.20 -0.62 1.70 -0.38 -1.75 118.95 115.53 1fwi s ARG 60 Ca 0.33 -1.54 -0.31 0.00 -0.47 0.00 0.00 55.73 53.75 1fwi s ARG 60 Cb -0.04 0.27 -0.10 0.00 -0.57 0.00 0.00 34.95 34.52 1fwi s ARG 60 CO 0.19 -0.36 1.46 -0.51 -1.08 0.00 0.00 175.30 175.00 1fwi s LEU 61 N -3.11 4.38 -1.32 -1.89 1.43 -1.18 -0.63 118.68 116.37 1fwi s LEU 61 Ca 0.33 2.59 -0.10 0.00 -1.03 0.00 0.00 54.13 55.91 1fwi s LEU 61 Cb 0.07 -3.61 0.14 0.00 0.03 0.00 0.00 46.19 42.82 1fwi s LEU 61 CO 0.08 -0.71 1.96 -3.20 0.23 0.00 0.00 176.35 174.71 1fwi n ASN 62 N 3.01 4.84 -4.23 2.29 5.15 -0.16 -4.68 115.26 121.48 1fwi n ASN 62 Ca 0.09 -3.05 -0.13 0.00 -0.60 0.00 0.00 54.58 50.89 1fwi n ASN 62 Cb 0.40 -1.52 -0.10 0.00 -0.53 0.00 0.00 39.78 38.04 1fwi n ASN 62 CO 0.00 0.00 0.00 0.27 1.40 0.00 0.00 177.26 178.93 1fwi s ILE 63 N 0.97 0.91 0.23 -1.44 -4.36 -1.26 -4.91 121.20 111.33 1fwi s ILE 63 Ca 0.41 -2.00 -0.31 0.00 -0.26 0.00 0.00 60.65 58.49 1fwi s ILE 63 Cb 0.11 -1.87 -0.14 0.00 1.25 0.00 0.00 42.46 41.81 1fwi s ILE 63 CO -0.02 -0.72 1.36 -0.81 0.24 0.00 0.00 174.94 174.99 1fwi n PRO 64 N -0.17 1.86 -1.63 0.37 -0.04 -1.26 -4.82 135.00 129.32 1fwi n PRO 64 Ca -0.10 0.66 -0.54 0.00 -0.04 0.00 0.00 63.50 63.49 1fwi n PRO 64 Cb 0.61 -2.29 -0.06 0.00 -0.04 0.00 0.00 33.50 31.72 1fwi n PRO 64 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1fwi n ALA 65 N 1.80 -0.75 -0.11 0.55 0.00 -1.26 -1.69 120.51 119.05 1fwi n ALA 65 Ca 0.12 0.48 0.00 0.00 0.00 0.00 0.00 53.44 54.04 1fwi n ALA 65 Cb 0.30 -2.12 0.00 0.00 0.00 0.00 0.00 19.45 17.63 1fwi n ALA 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1fwi n GLY 66 N 3.03 0.79 4.02 0.00 0.00 -1.26 -5.06 105.19 106.70 1fwi n GLY 66 Ca 0.21 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 46.01 1fwi n GLY 66 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1fwi s THR 67 N -2.40 2.08 0.17 2.61 -4.23 -0.68 -4.89 115.64 108.30 1fwi s THR 67 Ca 0.00 -0.82 -0.09 0.00 -1.18 0.00 0.00 61.69 59.60 1fwi s THR 67 Cb 0.00 -2.26 -0.01 0.00 1.34 0.00 0.00 72.50 71.57 1fwi s THR 67 CO 0.00 0.00 0.28 0.00 -0.54 0.00 0.00 174.62 174.36 1fwi s ALA 68 N -2.90 0.03 -0.13 3.99 0.00 -1.26 -1.76 121.76 119.72 1fwi s ALA 68 Ca 0.65 -0.91 0.02 0.00 0.00 0.00 0.00 51.96 51.72 1fwi s ALA 68 Cb -0.05 0.87 0.01 0.00 0.00 0.00 0.00 23.12 23.95 1fwi s ALA 68 CO 0.42 -0.65 -0.21 0.08 0.00 0.00 0.00 175.76 175.40 1fwi s VAL 69 N -3.97 1.97 -0.02 0.00 1.01 -0.67 -4.95 120.40 113.77 1fwi s VAL 69 Ca 0.18 -0.93 -0.04 0.00 0.00 0.00 0.00 61.98 61.18 1fwi s VAL 69 Cb 0.03 -1.75 -0.04 0.00 0.00 0.00 0.00 36.38 34.62 1fwi s VAL 69 CO 0.00 0.53 0.20 -0.60 0.00 0.00 0.00 175.10 175.24 1fwi s ARG 70 N 0.81 3.48 -0.27 2.72 3.52 -1.26 -0.97 118.95 126.97 1fwi s ARG 70 Ca -0.08 -0.23 -0.00 0.00 -0.13 0.00 0.00 55.73 55.29 1fwi s ARG 70 Cb -0.16 -3.10 0.08 0.00 -1.56 0.00 0.00 34.95 30.21 1fwi s ARG 70 CO -0.01 0.68 0.04 -0.06 -0.81 0.00 0.00 175.30 175.14 1fwi s PHE 71 N -1.28 2.06 0.77 5.12 0.08 0.13 -4.99 117.98 119.87 1fwi s PHE 71 Ca 0.26 -1.77 -0.11 0.00 0.12 0.00 0.00 56.93 55.43 1fwi s PHE 71 Cb -0.13 -1.73 0.06 0.00 -0.57 0.00 0.00 43.02 40.65 1fwi s PHE 71 CO 0.16 -0.82 1.09 -1.21 -0.10 0.00 0.00 175.22 174.34 1fwi s GLU 72 N 1.50 2.27 0.18 0.44 0.41 -1.26 -1.57 118.70 120.67 1fwi s GLU 72 Ca 0.04 1.08 -0.33 0.00 -0.41 0.00 0.00 54.97 55.35 1fwi s GLU 72 Cb -0.18 -1.91 -0.14 0.00 -1.78 0.00 0.00 34.13 30.13 1fwi s GLU 72 CO -0.15 -1.61 1.48 -2.30 -0.49 0.00 0.00 175.26 172.19 1fwi n PRO 73 N -3.49 1.98 -0.06 0.39 -0.02 -1.26 -1.15 135.00 131.39 1fwi n PRO 73 Ca 0.09 0.71 0.00 0.00 -2.02 0.00 0.00 63.50 62.27 1fwi n PRO 73 Cb 0.53 -2.42 0.00 0.00 -0.02 0.00 0.00 33.50 31.60 1fwi n PRO 73 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1fwi n GLY 74 N 2.82 2.42 3.73 -1.23 0.00 0.05 -5.00 105.19 107.97 1fwi n GLY 74 Ca 0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 1fwi n GLY 74 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1fwi s GLN 75 N -0.16 4.37 -0.05 1.61 0.74 -0.30 -4.62 119.66 121.25 1fwi s GLN 75 Ca 0.00 2.04 0.06 0.00 0.05 0.00 0.00 55.36 57.50 1fwi s GLN 75 Cb 0.00 -3.22 -0.01 0.00 1.10 0.00 0.00 33.01 30.88 1fwi s GLN 75 CO 0.00 -0.31 -0.23 0.21 -0.55 0.00 0.00 175.29 174.41 1fwi s LYS 76 N 0.38 2.26 0.09 1.67 2.20 -1.26 0.11 119.74 125.19 1fwi s LYS 76 Ca 0.59 -0.82 -0.25 0.00 -0.36 0.00 0.00 55.97 55.13 1fwi s LYS 76 Cb -0.36 -1.95 0.08 0.00 -1.51 0.00 0.00 37.83 34.08 1fwi s LYS 76 CO 0.35 0.36 0.67 -0.98 -0.36 0.00 0.00 175.35 175.39 1fwi s ARG 77 N -0.16 1.15 -0.22 4.03 1.70 0.13 -4.97 118.95 120.60 1fwi s ARG 77 Ca -0.02 -0.31 -0.11 0.00 -0.47 0.00 0.00 55.73 54.82 1fwi s ARG 77 Cb -0.13 0.53 -0.05 0.00 -0.57 0.00 0.00 34.95 34.74 1fwi s ARG 77 CO 0.03 -0.48 0.17 -2.00 -1.08 0.00 0.00 175.30 171.94 1fwi s GLU 78 N -3.16 4.13 0.22 3.89 2.12 -1.26 0.33 118.70 124.97 1fwi s GLU 78 Ca -0.00 -0.21 0.10 0.00 0.36 0.00 0.00 54.97 55.22 1fwi s GLU 78 Cb -0.01 -3.49 -0.04 0.00 0.26 0.00 0.00 34.13 30.84 1fwi s GLU 78 CO -0.08 0.15 -0.13 0.14 -0.54 0.00 0.00 175.26 174.80 1fwi s VAL 79 N 0.81 2.92 -0.14 3.70 -7.23 -0.03 -4.94 120.40 115.49 1fwi s VAL 79 Ca 0.09 -1.96 -0.04 0.00 -1.81 0.00 0.00 61.98 58.26 1fwi s VAL 79 Cb -0.13 -2.49 -0.03 0.00 0.56 0.00 0.00 36.38 34.29 1fwi s VAL 79 CO 0.02 -0.24 0.00 -0.70 -0.31 0.00 0.00 175.10 173.88 1fwi s GLU 80 N -3.14 3.53 0.16 4.82 2.12 -1.26 -1.29 118.70 123.64 1fwi s GLU 80 Ca 0.27 -0.43 0.08 0.00 0.36 0.00 0.00 54.97 55.24 1fwi s GLU 80 Cb -0.07 -2.96 -0.04 0.00 0.26 0.00 0.00 34.13 31.32 1fwi s GLU 80 CO 0.15 0.41 -0.05 -0.51 -0.54 0.00 0.00 175.26 174.72 1fwi s LEU 81 N -0.06 3.17 -0.01 2.70 1.02 0.13 -0.99 118.68 124.64 1fwi s LEU 81 Ca 0.04 -0.43 0.04 0.00 0.02 0.00 0.00 54.13 53.79 1fwi s LEU 81 Cb -0.13 -1.87 -0.01 0.00 0.02 0.00 0.00 46.19 44.20 1fwi s LEU 81 CO 0.02 0.12 -0.12 0.54 0.02 0.00 0.00 176.35 176.92 1fwi s VAL 82 N -1.59 0.96 0.50 -1.59 0.11 0.20 -1.48 120.40 117.51 1fwi s VAL 82 Ca 0.25 -0.52 -0.21 0.00 -2.93 0.00 0.00 61.98 58.57 1fwi s VAL 82 Cb -0.10 -0.80 -0.06 0.00 -1.53 0.00 0.00 36.38 33.89 1fwi s VAL 82 CO 0.17 0.27 1.17 0.00 -3.33 0.00 0.00 175.10 173.37 1fwi s ALA 83 N -0.29 2.84 0.58 1.54 0.00 -0.09 -1.25 121.76 125.10 1fwi s ALA 83 Ca 0.05 0.93 -0.18 0.00 0.00 0.00 0.00 51.96 52.75 1fwi s ALA 83 Cb -0.05 -3.39 -0.04 0.00 0.00 0.00 0.00 23.12 19.64 1fwi s ALA 83 CO -0.00 -0.77 1.15 -0.06 0.00 0.00 0.00 175.76 176.07 1fwi s PHE 84 N -1.61 2.55 0.00 0.00 0.08 -0.01 -4.87 117.98 114.12 1fwi s PHE 84 Ca 0.68 1.54 0.00 0.00 0.12 0.00 0.00 56.93 59.27 1fwi s PHE 84 Cb -0.28 -3.34 0.00 0.00 -0.57 0.00 0.00 43.02 38.84 1fwi s PHE 84 CO 0.33 -1.83 0.00 0.00 -0.10 0.00 0.00 175.22 173.62 1fwi n ALA 85 N -1.62 0.00 -0.89 5.36 0.00 -1.26 -4.82 120.51 117.28 1fwi n ALA 85 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1fwi n ALA 85 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.96 1fwi n ALA 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1fwi n GLY 86 N 5.00 3.15 0.01 0.00 0.00 -1.26 -1.36 105.19 110.73 1fwi n GLY 86 Ca 0.00 -0.22 0.13 0.00 0.00 0.00 0.00 46.02 45.93 1fwi n GLY 86 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1fwi n HIS 87 N 13.78 0.11 -3.54 1.61 8.25 -1.26 -4.93 115.22 129.23 1fwi n HIS 87 Ca 0.00 0.03 -0.20 0.00 -0.26 0.00 0.00 57.72 57.29 1fwi n HIS 87 Cb 0.00 -0.45 0.05 0.00 1.12 0.00 0.00 29.99 30.71 1fwi n HIS 87 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1fwi n ARG 88 N -1.60 -4.17 -4.07 -0.41 1.74 -0.46 -4.76 116.66 102.93 1fwi n ARG 88 Ca 0.06 0.70 -0.31 0.00 -0.77 0.00 0.00 57.85 57.53 1fwi n ARG 88 Cb 0.35 -5.32 -0.16 0.00 -1.02 0.00 0.00 32.46 26.31 1fwi n ARG 88 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1fwi s ALA 89 N -3.51 2.08 -0.28 7.54 0.00 -1.26 -0.28 121.76 126.05 1fwi s ALA 89 Ca 0.17 -1.06 -0.10 0.00 0.00 0.00 0.00 51.96 50.97 1fwi s ALA 89 Cb -0.04 -1.12 -0.03 0.00 0.00 0.00 0.00 23.12 21.93 1fwi s ALA 89 CO 0.79 -0.38 0.16 0.08 0.00 0.00 0.00 175.76 176.41 1fwi s VAL 90 N 1.39 4.94 -0.03 0.00 1.01 0.88 -4.88 120.40 123.70 1fwi s VAL 90 Ca 0.05 -0.06 0.04 0.00 0.00 0.00 0.00 61.98 62.01 1fwi s VAL 90 Cb -0.13 -3.39 -0.00 0.00 0.00 0.00 0.00 36.38 32.85 1fwi s VAL 90 CO -0.12 0.21 -0.16 -0.36 0.00 0.00 0.00 175.10 174.67 1fwi s PHE 91 N 1.69 1.54 0.00 5.22 0.40 -1.26 -0.71 117.98 124.86 1fwi s PHE 91 Ca 0.06 -0.40 0.00 0.00 -0.60 0.00 0.00 56.93 55.99 1fwi s PHE 91 Cb -0.16 -1.04 0.00 0.00 0.51 0.00 0.00 43.02 42.33 1fwi s PHE 91 CO 0.08 -0.12 0.00 0.41 0.70 0.00 0.00 175.22 176.29 1fwi n GLY 92 N 3.05 0.23 7.00 4.36 0.00 -1.26 -4.99 105.19 113.58 1fwi n GLY 92 Ca -0.17 -1.82 0.00 0.00 0.00 0.00 0.00 46.02 44.02 1fwi n GLY 92 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1fwi n PHE 93 N 0.00 0.00 1.03 1.61 3.01 -1.26 -0.98 117.46 120.88 1fwi n PHE 93 Ca 0.00 0.00 0.10 0.00 1.01 0.00 0.00 57.45 58.56 1fwi n PHE 93 Cb 0.00 0.00 0.33 0.00 -0.01 0.00 0.00 39.48 39.80 1fwi n PHE 93 CO 0.00 0.00 0.00 0.54 1.01 0.00 0.00 176.76 178.31 1fwi n ARG 94 N 14.00 1.88 -2.15 -1.08 1.74 -1.26 -4.93 116.66 124.85 1fwi n ARG 94 Ca 0.00 -1.32 -0.09 0.00 -0.77 0.00 0.00 57.85 55.67 1fwi n ARG 94 Cb 0.00 -1.41 -0.00 0.00 -1.02 0.00 0.00 32.46 30.03 1fwi n ARG 94 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1fwi n GLY 95 N 1.19 0.03 0.13 -0.13 0.00 -0.15 -4.96 105.19 101.30 1fwi n GLY 95 Ca 0.16 -0.53 0.04 0.00 0.00 0.00 0.00 46.02 45.69 1fwi n GLY 95 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1fwi h GLU 96 N 0.00 0.00 0.00 1.61 5.08 -1.92 -3.42 114.58 115.93 1fwi h GLU 96 Ca -0.20 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.09 1fwi h GLU 96 Cb 1.14 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.38 1fwi h GLU 96 CO 0.24 0.34 -0.88 1.55 -1.00 0.00 0.00 179.01 179.26 1fwi n VAL 97 N -3.06 0.94 -3.94 3.13 3.14 -1.26 -5.04 118.33 112.24 1fwi n VAL 97 Ca -0.01 0.11 -0.27 0.00 -2.96 0.00 0.00 64.34 61.21 1fwi n VAL 97 Cb 0.73 -1.74 -0.01 0.00 -1.06 0.00 0.00 33.84 31.76 1fwi n VAL 97 CO 0.00 0.00 0.00 0.23 -6.46 0.00 0.00 176.83 170.60 1fwi n MET 98 N -3.62 -2.81 -3.71 1.45 2.81 -0.46 -4.86 117.12 105.93 1fwi n MET 98 Ca -0.11 0.39 0.00 0.00 -1.81 0.00 0.00 57.70 56.17 1fwi n MET 98 Cb 0.38 -4.36 0.00 0.00 -0.71 0.00 0.00 33.22 28.53 1fwi n MET 98 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1fwi n GLY 99 N -1.97 -1.64 3.77 3.03 0.00 0.11 -4.95 105.19 103.54 1fwi n GLY 99 Ca -0.28 -1.14 -0.40 0.00 0.00 0.00 0.00 46.02 44.20 1fwi n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1fwi s PRO 100 N -1.58 4.16 0.00 1.61 0.04 -1.26 -0.08 135.00 137.89 1fwi s PRO 100 Ca 0.00 2.29 0.00 0.00 0.04 0.00 0.00 61.00 63.33 1fwi s PRO 100 Cb 0.00 -2.94 0.00 0.00 0.04 0.00 0.00 34.50 31.60 1fwi s PRO 100 CO 0.00 -0.38 0.00 -0.11 0.04 0.00 0.00 177.00 176.55