#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2f54 n ILE 1 N 0.00 0.24 -4.15 1.12 3.06 -1.26 -4.87 119.36 113.50 2f54 n ILE 1 Ca 0.00 -0.31 -0.28 0.00 -2.50 0.00 0.00 62.75 59.66 2f54 n ILE 1 Cb 0.00 0.21 -0.17 0.00 0.54 0.00 0.00 39.64 40.23 2f54 n ILE 1 CO 0.00 0.00 0.00 -1.58 -2.50 0.00 0.00 176.55 172.47 2f54 s GLN 2 N -1.76 1.99 -0.01 9.51 0.74 -1.26 -4.35 119.66 124.52 2f54 s GLN 2 Ca 0.27 -0.45 0.05 0.00 0.05 0.00 0.00 55.36 55.28 2f54 s GLN 2 Cb 0.14 -1.83 -0.01 0.00 1.10 0.00 0.00 33.01 32.40 2f54 s GLN 2 CO 0.21 -0.18 -0.17 1.03 -0.55 0.00 0.00 175.29 175.63 2f54 s ARG 3 N 1.36 1.35 0.19 1.67 3.00 -0.54 -4.94 118.95 121.03 2f54 s ARG 3 Ca 0.00 -0.64 -0.30 0.00 0.00 0.00 0.00 55.73 54.79 2f54 s ARG 3 Cb -0.13 -1.32 -0.08 0.00 0.00 0.00 0.00 34.95 33.42 2f54 s ARG 3 CO -0.06 0.36 1.05 0.99 0.00 0.00 0.00 175.30 177.63 2f54 s THR 4 N -0.46 3.97 0.57 0.02 2.01 -1.26 -2.08 115.64 118.41 2f54 s THR 4 Ca 0.06 1.76 -0.19 0.00 0.31 0.00 0.00 61.69 63.64 2f54 s THR 4 Cb -0.07 -4.13 -0.05 0.00 0.01 0.00 0.00 72.50 68.27 2f54 s THR 4 CO -0.00 0.33 1.14 -2.16 -0.69 0.00 0.00 174.62 173.24 2f54 s PRO 5 N -0.57 3.20 0.03 4.92 0.04 -1.26 -4.39 135.00 136.97 2f54 s PRO 5 Ca 0.47 1.61 -0.01 0.00 0.04 0.00 0.00 61.00 63.11 2f54 s PRO 5 Cb -0.28 -1.98 -0.04 0.00 0.04 0.00 0.00 34.50 32.24 2f54 s PRO 5 CO 0.34 -0.97 0.19 0.15 0.04 0.00 0.00 177.00 176.75 2f54 s LYS 6 N -3.42 3.42 -0.03 4.56 1.02 0.70 -4.87 119.74 121.12 2f54 s LYS 6 Ca 0.73 -0.40 0.01 0.00 0.02 0.00 0.00 55.97 56.32 2f54 s LYS 6 Cb -0.24 -3.05 0.02 0.00 -0.52 0.00 0.00 37.83 34.04 2f54 s LYS 6 CO 0.30 0.63 -0.01 0.42 -0.92 0.00 0.00 175.35 175.77 2f54 s ILE 7 N -1.44 0.25 -0.05 2.17 1.01 -1.26 -0.70 121.20 121.18 2f54 s ILE 7 Ca 0.32 0.01 -0.02 0.00 0.00 0.00 0.00 60.65 60.96 2f54 s ILE 7 Cb -0.13 -0.31 0.03 0.00 0.01 0.00 0.00 42.46 42.06 2f54 s ILE 7 CO 0.24 0.15 0.11 0.00 0.00 0.00 0.00 174.94 175.44 2f54 s GLN 8 N 0.81 0.07 -0.09 2.79 -2.07 -0.54 -4.99 119.66 115.65 2f54 s GLN 8 Ca -0.09 0.29 0.03 0.00 -1.82 0.00 0.00 55.36 53.77 2f54 s GLN 8 Cb -0.12 -0.15 -0.02 0.00 -1.09 0.00 0.00 33.01 31.64 2f54 s GLN 8 CO -0.01 -0.14 -0.18 0.54 -1.32 0.00 0.00 175.29 174.19 2f54 s VAL 9 N 0.93 2.69 0.26 3.63 0.11 -1.26 -0.42 120.40 126.34 2f54 s VAL 9 Ca -0.07 -0.82 -0.20 0.00 -2.93 0.00 0.00 61.98 57.95 2f54 s VAL 9 Cb -0.10 -2.06 0.06 0.00 -1.53 0.00 0.00 36.38 32.75 2f54 s VAL 9 CO -0.04 0.56 0.91 -0.72 -3.33 0.00 0.00 175.10 172.47 2f54 s TYR 10 N -0.08 0.03 0.18 1.54 1.13 -0.57 -4.54 117.35 115.04 2f54 s TYR 10 Ca -0.04 -0.52 0.04 0.00 -1.41 0.00 0.00 57.07 55.14 2f54 s TYR 10 Cb -0.14 0.74 -0.03 0.00 -1.10 0.00 0.00 41.96 41.43 2f54 s TYR 10 CO 0.04 -1.17 0.25 -1.54 -2.51 0.00 0.00 175.55 170.62 2f54 s SER 11 N -3.17 6.02 0.01 -0.18 1.04 -1.26 0.18 113.70 116.34 2f54 s SER 11 Ca 0.17 0.02 -0.18 0.00 0.48 0.00 0.00 55.95 56.44 2f54 s SER 11 Cb -0.04 -1.72 -0.10 0.00 0.10 0.00 0.00 66.02 64.27 2f54 s SER 11 CO 0.07 0.02 0.98 -0.09 0.98 0.00 0.00 173.24 175.21 2f54 h ARG 12 N 1.94 -0.63 -6.32 4.02 2.43 -1.50 -3.45 114.38 110.86 2f54 h ARG 12 Ca -0.49 0.04 -0.46 0.00 -0.81 0.00 0.00 59.98 58.26 2f54 h ARG 12 Cb 1.21 0.14 -0.00 0.00 -0.42 0.00 0.00 29.97 30.90 2f54 h ARG 12 CO 0.65 -0.42 -0.33 -1.01 -1.51 0.00 0.00 179.97 177.34 2f54 s HIS 13 N -3.96 3.45 0.15 2.20 3.76 -1.26 -5.04 115.29 114.60 2f54 s HIS 13 Ca -0.10 0.11 -0.34 0.00 -0.15 0.00 0.00 55.06 54.58 2f54 s HIS 13 Cb 0.01 -1.71 -0.15 0.00 1.11 0.00 0.00 32.58 31.84 2f54 s HIS 13 CO 0.29 0.30 1.44 -2.30 -0.85 0.00 0.00 174.74 173.62 2f54 n PRO 14 N -1.57 1.73 -2.32 8.40 -0.02 -1.26 -4.87 135.00 135.10 2f54 n PRO 14 Ca -0.07 0.62 -0.43 0.00 -2.02 0.00 0.00 63.50 61.61 2f54 n PRO 14 Cb 0.57 -2.31 -0.02 0.00 -0.02 0.00 0.00 33.50 31.71 2f54 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2f54 s ALA 15 N 0.54 3.59 -0.16 3.55 0.00 -1.26 -5.00 121.76 123.01 2f54 s ALA 15 Ca 0.78 0.51 0.01 0.00 0.00 0.00 0.00 51.96 53.27 2f54 s ALA 15 Cb -0.78 -3.68 0.01 0.00 0.00 0.00 0.00 23.12 18.67 2f54 s ALA 15 CO 0.44 -1.36 -0.20 -1.21 0.00 0.00 0.00 175.76 173.43 2f54 s GLU 16 N 3.79 3.03 0.29 0.00 2.02 -1.26 -5.10 118.70 121.46 2f54 s GLU 16 Ca 0.60 -0.83 -0.29 0.00 0.02 0.00 0.00 54.97 54.47 2f54 s GLU 16 Cb -0.24 -2.53 -0.13 0.00 0.10 0.00 0.00 34.13 31.34 2f54 s GLU 16 CO 0.20 -0.11 1.25 0.09 0.02 0.00 0.00 175.26 176.71 2f54 n ASN 17 N 4.34 2.35 -0.54 -0.19 3.02 -1.26 -2.15 115.26 120.83 2f54 n ASN 17 Ca -0.20 1.18 -0.07 0.00 -0.03 0.00 0.00 54.58 55.45 2f54 n ASN 17 Cb 0.51 -1.41 -0.03 0.00 -0.61 0.00 0.00 39.78 38.24 2f54 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2f54 n GLY 18 N 1.36 0.89 2.93 7.41 0.00 0.21 -4.99 105.19 112.99 2f54 n GLY 18 Ca 0.08 -0.42 -0.28 0.00 0.00 0.00 0.00 46.02 45.40 2f54 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2f54 s LYS 19 N -2.30 1.68 0.53 1.61 2.20 -0.91 -5.00 119.74 117.54 2f54 s LYS 19 Ca 0.00 -0.49 -0.19 0.00 -0.36 0.00 0.00 55.97 54.93 2f54 s LYS 19 Cb 0.00 -1.96 -0.11 0.00 -1.51 0.00 0.00 37.83 34.26 2f54 s LYS 19 CO 0.00 -0.35 0.36 0.45 -0.36 0.00 0.00 175.35 175.45 2f54 n SER 20 N 4.85 -1.70 -0.57 1.43 2.88 -1.26 -4.38 113.62 114.87 2f54 n SER 20 Ca -0.13 0.74 0.00 0.00 -1.33 0.00 0.00 58.87 58.15 2f54 n SER 20 Cb 0.49 -1.08 0.00 0.00 -0.75 0.00 0.00 64.21 62.87 2f54 n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 2f54 n ASN 21 N 1.15 0.00 -4.03 -3.46 4.05 0.68 -4.96 115.26 108.69 2f54 n ASN 21 Ca 0.11 -0.57 -0.23 0.00 0.45 0.00 0.00 54.58 54.33 2f54 n ASN 21 Cb 0.46 0.00 -0.16 0.00 1.23 0.00 0.00 39.78 41.31 2f54 n ASN 21 CO 0.00 0.00 0.00 -0.36 -3.05 0.00 0.00 177.26 173.85 2f54 s PHE 22 N -6.30 1.32 -0.26 1.20 0.40 -1.26 -1.69 117.98 111.39 2f54 s PHE 22 Ca 0.00 -0.43 -0.14 0.00 -0.60 0.00 0.00 56.93 55.77 2f54 s PHE 22 Cb 0.00 -0.95 -0.04 0.00 0.51 0.00 0.00 43.02 42.53 2f54 s PHE 22 CO 0.00 -0.20 0.33 -1.17 0.70 0.00 0.00 175.22 174.87 2f54 s LEU 23 N 0.45 4.05 -0.02 -0.37 2.96 0.30 -1.12 118.68 124.94 2f54 s LEU 23 Ca -0.10 0.25 0.02 0.00 -0.22 0.00 0.00 54.13 54.08 2f54 s LEU 23 Cb -0.13 -2.36 -0.03 0.00 0.50 0.00 0.00 46.19 44.17 2f54 s LEU 23 CO 0.02 -0.13 -0.04 0.20 -1.32 0.00 0.00 176.35 175.08 2f54 s ASN 24 N 1.54 4.82 -0.22 3.68 0.02 0.13 -1.78 114.94 123.14 2f54 s ASN 24 Ca 0.13 -0.06 -0.00 0.00 -1.02 0.00 0.00 52.86 51.91 2f54 s ASN 24 Cb -0.16 -1.20 0.06 0.00 0.02 0.00 0.00 41.25 39.97 2f54 s ASN 24 CO 0.09 0.30 -0.04 0.00 0.02 0.00 0.00 177.10 177.48 2f54 s TYR 26 N 1.51 3.19 -0.18 0.00 5.04 0.44 -1.09 117.35 126.26 2f54 s TYR 26 Ca -0.04 -0.76 -0.06 0.00 -2.44 0.00 0.00 57.07 53.76 2f54 s TYR 26 Cb -0.18 -2.35 -0.04 0.00 0.35 0.00 0.00 41.96 39.74 2f54 s TYR 26 CO -0.07 -0.53 0.04 0.14 -1.34 0.00 0.00 175.55 173.79 2f54 s VAL 27 N 1.57 4.54 0.41 3.14 -7.23 -0.92 -1.46 120.40 120.44 2f54 s VAL 27 Ca 0.03 -0.12 0.03 0.00 -1.81 0.00 0.00 61.98 60.11 2f54 s VAL 27 Cb -0.18 -3.04 -0.03 0.00 0.56 0.00 0.00 36.38 33.70 2f54 s VAL 27 CO 0.05 0.46 0.09 -0.44 -0.31 0.00 0.00 175.10 174.96 2f54 s SER 28 N 0.42 2.95 -1.77 4.85 0.01 0.12 -2.32 113.70 117.97 2f54 s SER 28 Ca 0.01 -1.59 -0.22 0.00 1.31 0.00 0.00 55.95 55.46 2f54 s SER 28 Cb -0.13 0.34 0.22 0.00 0.21 0.00 0.00 66.02 66.67 2f54 s SER 28 CO 0.01 -0.83 0.56 0.61 0.41 0.00 0.00 173.24 174.00 2f54 n GLY 29 N -0.92 -0.39 3.60 3.44 0.00 -1.03 -0.22 105.19 109.67 2f54 n GLY 29 Ca -0.07 0.07 -0.26 0.00 0.00 0.00 0.00 46.02 45.75 2f54 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2f54 s PHE 30 N -3.14 2.69 -0.28 1.61 -0.71 -1.23 -4.24 117.98 112.68 2f54 s PHE 30 Ca 0.79 -0.20 -0.21 0.00 -1.04 0.00 0.00 56.93 56.26 2f54 s PHE 30 Cb -0.46 -1.30 0.12 0.00 -1.21 0.00 0.00 43.02 40.17 2f54 s PHE 30 CO 0.96 0.53 0.95 -1.58 -1.34 0.00 0.00 175.22 174.74 2f54 s HIS 31 N -1.79 -0.60 1.30 3.49 2.46 -0.89 -2.18 115.29 117.09 2f54 s HIS 31 Ca 0.26 1.33 -0.20 0.00 0.47 0.00 0.00 55.06 56.92 2f54 s HIS 31 Cb -0.09 0.38 0.32 0.00 -0.13 0.00 0.00 32.58 33.06 2f54 s HIS 31 CO 0.17 -0.29 1.03 -1.25 -2.47 0.00 0.00 174.74 171.93 2f54 s PRO 32 N 0.72 -1.95 0.44 2.88 0.04 -1.26 -1.47 135.00 134.41 2f54 s PRO 32 Ca -0.02 0.06 0.24 0.00 0.04 0.00 0.00 61.00 61.32 2f54 s PRO 32 Cb -0.05 -1.50 0.92 0.00 0.04 0.00 0.00 34.50 33.91 2f54 s PRO 32 CO -0.10 -4.22 1.82 1.03 0.04 0.00 0.00 177.00 175.58 2f54 h SER 33 N -2.94 0.00 -2.19 6.66 0.87 -1.99 -3.44 113.55 110.52 2f54 h SER 33 Ca -0.45 0.00 -0.56 0.00 -1.23 0.00 0.00 61.79 59.55 2f54 h SER 33 Cb 1.32 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 63.29 2f54 h SER 33 CO 0.32 0.21 1.36 -1.81 -0.53 0.00 0.00 176.83 176.39 2f54 s ASP 34 N -6.16 5.97 0.05 6.23 -0.00 -1.26 -4.95 116.67 116.54 2f54 s ASP 34 Ca 0.01 2.30 -0.01 0.00 -0.00 0.00 0.00 52.55 54.84 2f54 s ASP 34 Cb 0.10 -2.52 -0.04 0.00 -0.00 0.00 0.00 42.92 40.46 2f54 s ASP 34 CO 0.63 -1.49 -0.02 -0.51 -0.00 0.00 0.00 175.17 173.78 2f54 s ILE 35 N 6.32 0.20 -0.21 0.77 2.07 -1.26 -4.64 121.20 124.45 2f54 s ILE 35 Ca 0.94 -1.66 -0.03 0.00 -1.41 0.00 0.00 60.65 58.50 2f54 s ILE 35 Cb -0.38 -1.33 0.07 0.00 0.13 0.00 0.00 42.46 40.94 2f54 s ILE 35 CO 0.39 -0.91 0.05 -0.70 -1.91 0.00 0.00 174.94 171.85 2f54 s GLU 36 N -3.57 0.65 -0.09 3.50 2.12 -0.78 -5.00 118.70 115.54 2f54 s GLU 36 Ca 0.04 -0.52 0.04 0.00 0.36 0.00 0.00 54.97 54.89 2f54 s GLU 36 Cb 0.05 -2.06 0.00 0.00 0.26 0.00 0.00 34.13 32.38 2f54 s GLU 36 CO -0.09 -0.70 -0.23 0.08 -0.54 0.00 0.00 175.26 173.78 2f54 s VAL 37 N 1.83 1.96 -0.01 3.70 1.01 -1.26 -0.45 120.40 127.18 2f54 s VAL 37 Ca 0.01 -0.97 0.02 0.00 0.00 0.00 0.00 61.98 61.04 2f54 s VAL 37 Cb -0.17 -1.70 0.00 0.00 0.00 0.00 0.00 36.38 34.51 2f54 s VAL 37 CO -0.11 0.54 -0.07 -1.81 0.00 0.00 0.00 175.10 173.64 2f54 s ASP 38 N 0.32 0.91 -0.13 3.32 1.11 0.31 -4.97 116.67 117.54 2f54 s ASP 38 Ca -0.17 -0.14 -0.18 0.00 0.18 0.00 0.00 52.55 52.24 2f54 s ASP 38 Cb -0.17 -0.18 -0.04 0.00 1.07 0.00 0.00 42.92 43.59 2f54 s ASP 38 CO 0.08 0.06 0.49 -0.76 1.18 0.00 0.00 175.17 176.22 2f54 s LEU 39 N 0.06 4.26 0.14 1.23 1.43 -1.26 0.69 118.68 125.22 2f54 s LEU 39 Ca -0.00 0.81 0.08 0.00 -1.03 0.00 0.00 54.13 53.98 2f54 s LEU 39 Cb -0.06 -2.71 -0.04 0.00 0.03 0.00 0.00 46.19 43.41 2f54 s LEU 39 CO -0.00 -0.03 -0.08 -0.76 0.23 0.00 0.00 176.35 175.70 2f54 s LEU 40 N 0.78 3.06 -0.08 1.79 1.02 0.51 -0.71 118.68 125.04 2f54 s LEU 40 Ca 0.26 -0.45 -0.01 0.00 0.02 0.00 0.00 54.13 53.95 2f54 s LEU 40 Cb -0.15 -1.79 0.03 0.00 0.02 0.00 0.00 46.19 44.29 2f54 s LEU 40 CO 0.10 0.14 -0.03 -0.75 0.02 0.00 0.00 176.35 175.83 2f54 s LYS 41 N -2.54 0.97 -1.42 1.70 2.20 0.91 -1.78 119.74 119.77 2f54 s LYS 41 Ca 0.23 -0.04 -0.06 0.00 -0.36 0.00 0.00 55.97 55.74 2f54 s LYS 41 Cb -0.10 -1.19 0.01 0.00 -1.51 0.00 0.00 37.83 35.04 2f54 s LYS 41 CO 0.15 -0.27 0.30 0.09 -0.36 0.00 0.00 175.35 175.27 2f54 n ASN 42 N 4.97 -0.65 0.00 1.43 3.02 0.15 0.13 115.26 124.31 2f54 n ASN 42 Ca -0.11 -1.16 0.00 0.00 -0.03 0.00 0.00 54.58 53.28 2f54 n ASN 42 Cb 0.50 -2.28 0.00 0.00 -0.61 0.00 0.00 39.78 37.39 2f54 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2f54 n GLY 43 N -2.23 2.17 3.79 7.41 0.00 -1.26 -4.98 105.19 110.08 2f54 n GLY 43 Ca -0.28 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.40 2f54 n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2f54 s GLU 44 N 0.00 3.53 -0.28 1.61 0.41 0.12 -4.97 118.70 119.12 2f54 s GLU 44 Ca 0.00 1.48 -0.17 0.00 -0.41 0.00 0.00 54.97 55.87 2f54 s GLU 44 Cb 0.00 -2.04 -0.03 0.00 -1.78 0.00 0.00 34.13 30.28 2f54 s GLU 44 CO 0.00 -0.68 0.48 0.50 -0.49 0.00 0.00 175.26 175.07 2f54 s ARG 45 N -3.32 3.99 -0.30 1.61 3.00 -1.26 -0.06 118.95 122.60 2f54 s ARG 45 Ca 0.70 0.18 -0.29 0.00 -1.00 0.00 0.00 55.73 55.32 2f54 s ARG 45 Cb -0.20 -3.68 -0.01 0.00 0.00 0.00 0.00 34.95 31.06 2f54 s ARG 45 CO 0.25 -0.38 1.57 0.42 0.00 0.00 0.00 175.30 177.16 2f54 s ILE 46 N 2.27 3.75 0.04 4.11 1.01 0.11 -4.96 121.20 127.52 2f54 s ILE 46 Ca 0.19 0.81 -0.13 0.00 0.00 0.00 0.00 60.65 61.53 2f54 s ILE 46 Cb -0.16 -3.87 -0.05 0.00 0.01 0.00 0.00 42.46 38.39 2f54 s ILE 46 CO 0.10 -0.46 1.20 -0.33 0.00 0.00 0.00 174.94 175.45 2f54 h GLU 47 N 11.04 -0.27 -6.30 2.79 5.08 -1.96 -3.41 114.58 121.56 2f54 h GLU 47 Ca -0.31 0.02 -0.59 0.00 -1.00 0.00 0.00 59.36 57.48 2f54 h GLU 47 Cb 1.14 0.06 -0.10 0.00 0.50 0.00 0.00 28.75 30.35 2f54 h GLU 47 CO 1.03 -0.18 0.69 0.21 -1.00 0.00 0.00 179.01 179.77 2f54 s LYS 48 N -4.00 3.56 0.02 2.33 2.20 -1.26 -5.00 119.74 117.58 2f54 s LYS 48 Ca -0.06 0.23 0.01 0.00 -0.36 0.00 0.00 55.97 55.79 2f54 s LYS 48 Cb 0.02 -3.94 -0.01 0.00 -1.51 0.00 0.00 37.83 32.39 2f54 s LYS 48 CO 0.22 -1.32 -0.05 0.08 -0.36 0.00 0.00 175.35 173.92 2f54 s VAL 49 N 4.03 0.34 0.33 4.02 1.01 -1.26 -4.77 120.40 124.09 2f54 s VAL 49 Ca 0.40 -0.67 0.03 0.00 0.00 0.00 0.00 61.98 61.74 2f54 s VAL 49 Cb -0.09 -0.38 -0.06 0.00 0.00 0.00 0.00 36.38 35.85 2f54 s VAL 49 CO 0.27 -0.23 0.07 -1.61 0.00 0.00 0.00 175.10 173.61 2f54 s GLU 50 N -0.96 1.68 0.14 2.72 2.02 -1.03 -4.98 118.70 118.28 2f54 s GLU 50 Ca -0.07 -1.95 -0.17 0.00 0.02 0.00 0.00 54.97 52.80 2f54 s GLU 50 Cb -0.07 -0.77 0.04 0.00 0.10 0.00 0.00 34.13 33.43 2f54 s GLU 50 CO -0.00 -0.25 0.45 -3.38 0.02 0.00 0.00 175.26 172.10 2f54 s HIS 51 N -3.33 -0.24 1.05 1.61 -3.43 -1.26 -1.41 115.29 108.29 2f54 s HIS 51 Ca 0.34 -0.07 -0.16 0.00 -0.80 0.00 0.00 55.06 54.38 2f54 s HIS 51 Cb 0.08 0.32 0.22 0.00 -1.43 0.00 0.00 32.58 31.77 2f54 s HIS 51 CO 0.15 -0.76 1.18 -1.54 -2.00 0.00 0.00 174.74 171.77 2f54 s SER 52 N -2.81 2.25 0.17 7.38 1.04 -0.78 -4.97 113.70 115.99 2f54 s SER 52 Ca 0.04 0.63 -0.26 0.00 0.48 0.00 0.00 55.95 56.84 2f54 s SER 52 Cb 0.01 -0.92 -0.08 0.00 0.10 0.00 0.00 66.02 65.13 2f54 s SER 52 CO -0.11 -3.30 0.81 -1.81 0.98 0.00 0.00 173.24 169.81 2f54 s ASP 53 N -4.19 7.43 -0.05 7.02 1.01 -1.26 -4.77 116.67 121.85 2f54 s ASP 53 Ca 0.70 1.69 -0.30 0.00 0.71 0.00 0.00 52.55 55.34 2f54 s ASP 53 Cb -0.10 -2.52 -0.08 0.00 1.01 0.00 0.00 42.92 41.23 2f54 s ASP 53 CO 0.55 0.19 2.04 -0.11 0.21 0.00 0.00 175.17 178.04 2f54 n LEU 54 N 1.66 3.83 0.00 1.23 7.94 -1.26 -4.91 117.00 125.49 2f54 n LEU 54 Ca -0.05 0.72 -0.16 0.00 -1.11 0.00 0.00 56.01 55.41 2f54 n LEU 54 Cb 0.48 -1.51 -0.04 0.00 0.53 0.00 0.00 43.42 42.88 2f54 n LEU 54 CO 0.47 -0.07 -0.11 -0.24 -1.11 0.00 0.00 177.39 176.33 2f54 n SER 55 N 8.55 1.73 -3.59 1.96 2.88 -1.23 -5.04 113.62 118.88 2f54 n SER 55 Ca 0.23 -2.27 -0.16 0.00 -1.33 0.00 0.00 58.87 55.34 2f54 n SER 55 Cb 0.40 0.46 -0.07 0.00 -0.75 0.00 0.00 64.21 64.25 2f54 n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2f54 s PHE 56 N -2.30 -0.58 0.96 0.66 -0.12 -1.26 -2.54 117.98 112.80 2f54 s PHE 56 Ca 0.08 1.07 -0.14 0.00 -0.05 0.00 0.00 56.93 57.89 2f54 s PHE 56 Cb 0.00 0.32 0.17 0.00 -0.63 0.00 0.00 43.02 42.89 2f54 s PHE 56 CO 0.05 -0.52 1.18 -1.12 -0.05 0.00 0.00 175.22 174.76 2f54 s SER 57 N -0.95 3.08 0.44 1.98 0.01 0.65 -4.88 113.70 114.04 2f54 s SER 57 Ca -0.10 0.75 0.11 0.00 1.31 0.00 0.00 55.95 58.02 2f54 s SER 57 Cb -0.02 -1.15 1.00 0.00 0.21 0.00 0.00 66.02 66.07 2f54 s SER 57 CO 0.07 -2.80 2.07 0.07 0.41 0.00 0.00 173.24 173.06 2f54 h LYS 58 N -1.67 0.37 0.00 12.44 2.10 -2.03 0.14 116.57 127.93 2f54 h LYS 58 Ca -0.48 -0.02 0.00 0.00 -2.00 0.00 0.00 60.65 58.15 2f54 h LYS 58 Cb 1.30 -0.08 0.00 0.00 -0.90 0.00 0.00 32.23 32.55 2f54 h LYS 58 CO 0.53 0.25 0.00 -0.40 -2.00 0.00 0.00 179.45 177.82 2f54 n ASP 59 N -4.49 0.00 0.00 7.07 5.75 -1.26 -4.87 116.55 118.75 2f54 n ASP 59 Ca 0.03 -1.27 0.00 0.00 -0.01 0.00 0.00 54.79 53.54 2f54 n ASP 59 Cb 0.13 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.22 2f54 n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2f54 n TRP 60 N -0.72 0.00 -2.28 2.11 7.02 0.51 -5.03 117.44 119.05 2f54 n TRP 60 Ca 0.08 0.00 -0.33 0.00 -1.02 0.00 0.00 57.50 56.23 2f54 n TRP 60 Cb 0.04 0.00 -0.01 0.00 -2.42 0.00 0.00 31.31 28.92 2f54 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2f54 s SER 61 N -3.57 6.12 0.41 -0.99 1.04 -1.26 -4.66 113.70 110.79 2f54 s SER 61 Ca 0.00 1.81 -0.00 0.00 0.48 0.00 0.00 55.95 58.23 2f54 s SER 61 Cb 0.00 -2.54 -0.02 0.00 0.10 0.00 0.00 66.02 63.56 2f54 s SER 61 CO 0.00 -0.93 0.63 -0.36 0.98 0.00 0.00 173.24 173.56 2f54 s PHE 62 N -2.33 3.39 -0.03 5.02 0.08 -0.92 -0.25 117.98 122.93 2f54 s PHE 62 Ca 0.64 0.37 -0.09 0.00 0.12 0.00 0.00 56.93 57.96 2f54 s PHE 62 Cb -0.15 -2.13 0.01 0.00 -0.57 0.00 0.00 43.02 40.18 2f54 s PHE 62 CO 0.30 -0.14 0.21 1.52 -0.10 0.00 0.00 175.22 177.01 2f54 s TYR 63 N -2.48 -0.11 0.02 0.36 -0.85 -1.05 -2.47 117.35 110.77 2f54 s TYR 63 Ca 0.44 0.21 -0.06 0.00 -0.52 0.00 0.00 57.07 57.15 2f54 s TYR 63 Cb -0.10 0.03 -0.01 0.00 0.38 0.00 0.00 41.96 42.27 2f54 s TYR 63 CO 0.38 -0.25 0.11 -0.51 -1.52 0.00 0.00 175.55 173.75 2f54 s LEU 64 N -0.85 1.72 -0.18 -3.49 1.02 -0.98 -3.55 118.68 112.37 2f54 s LEU 64 Ca -0.09 -0.41 -0.01 0.00 0.02 0.00 0.00 54.13 53.64 2f54 s LEU 64 Cb -0.05 0.61 -0.00 0.00 0.02 0.00 0.00 46.19 46.77 2f54 s LEU 64 CO 0.02 -0.45 -0.12 -0.22 0.02 0.00 0.00 176.35 175.59 2f54 s LEU 65 N -1.83 2.56 -0.15 1.79 1.98 -1.26 -2.17 118.68 119.61 2f54 s LEU 65 Ca -0.09 -0.47 -0.05 0.00 -2.89 0.00 0.00 54.13 50.63 2f54 s LEU 65 Cb -0.04 -1.61 -0.03 0.00 0.66 0.00 0.00 46.19 45.17 2f54 s LEU 65 CO -0.02 0.04 0.01 -0.31 -1.89 0.00 0.00 176.35 174.18 2f54 s TYR 66 N 1.08 3.15 -0.08 5.38 1.51 -0.25 -1.86 117.35 126.29 2f54 s TYR 66 Ca 0.00 -0.03 -0.05 0.00 -1.01 0.00 0.00 57.07 55.98 2f54 s TYR 66 Cb -0.14 -1.96 0.03 0.00 -0.11 0.00 0.00 41.96 39.78 2f54 s TYR 66 CO -0.03 0.17 0.19 0.00 -1.11 0.00 0.00 175.55 174.77 2f54 s THR 68 N 0.74 0.17 0.28 0.00 2.01 -0.73 -2.45 115.64 115.65 2f54 s THR 68 Ca -0.05 -1.44 -0.06 0.00 0.31 0.00 0.00 61.69 60.45 2f54 s THR 68 Cb -0.07 -1.45 -0.05 0.00 0.01 0.00 0.00 72.50 70.94 2f54 s THR 68 CO -0.04 -0.76 0.55 -1.83 -0.69 0.00 0.00 174.62 171.86 2f54 s GLU 69 N -3.89 3.65 0.18 4.92 -1.05 -1.26 0.11 118.70 121.36 2f54 s GLU 69 Ca 0.07 0.04 -0.23 0.00 -0.15 0.00 0.00 54.97 54.71 2f54 s GLU 69 Cb 0.06 -2.65 0.06 0.00 -0.44 0.00 0.00 34.13 31.16 2f54 s GLU 69 CO -0.10 0.23 0.62 -0.59 0.95 0.00 0.00 175.26 176.37 2f54 s PHE 70 N -2.05 -0.46 -0.37 4.83 -0.71 -0.68 -4.78 117.98 113.76 2f54 s PHE 70 Ca 0.44 0.20 0.01 0.00 -1.04 0.00 0.00 56.93 56.55 2f54 s PHE 70 Cb -0.11 0.59 0.10 0.00 -1.21 0.00 0.00 43.02 42.39 2f54 s PHE 70 CO 0.29 -0.93 0.12 0.99 -1.34 0.00 0.00 175.22 174.35 2f54 s THR 71 N -3.79 2.72 0.83 -4.49 2.01 -1.26 -0.23 115.64 111.43 2f54 s THR 71 Ca 0.03 -2.23 -0.12 0.00 0.31 0.00 0.00 61.69 59.68 2f54 s THR 71 Cb -0.02 -2.94 0.10 0.00 0.01 0.00 0.00 72.50 69.65 2f54 s THR 71 CO -0.09 -0.64 1.18 -2.16 -0.69 0.00 0.00 174.62 172.22 2f54 s PRO 72 N 1.00 1.51 0.32 4.92 0.04 -1.26 -4.72 135.00 136.82 2f54 s PRO 72 Ca 0.10 1.64 0.00 0.00 0.04 0.00 0.00 61.00 62.78 2f54 s PRO 72 Cb -0.21 -1.77 0.00 0.00 0.04 0.00 0.00 34.50 32.56 2f54 s PRO 72 CO -0.06 -2.28 0.41 0.25 0.04 0.00 0.00 177.00 175.36 2f54 n THR 73 N -3.58 0.00 0.13 1.26 -2.24 -1.26 -0.62 114.28 107.97 2f54 n THR 73 Ca 0.13 -1.79 -0.23 0.00 -2.27 0.00 0.00 64.05 59.89 2f54 n THR 73 Cb 0.51 1.05 -0.15 0.00 -2.10 0.00 0.00 70.33 69.63 2f54 n THR 73 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 2f54 h GLU 74 N 0.00 0.47 -0.46 -0.78 4.39 -1.99 -3.39 114.58 112.83 2f54 h GLU 74 Ca -0.25 -0.81 0.00 0.00 0.34 0.00 0.00 59.36 58.65 2f54 h GLU 74 Cb 1.11 0.30 0.00 0.00 -0.10 0.00 0.00 28.75 30.06 2f54 h GLU 74 CO 0.34 1.38 0.00 0.36 -1.16 0.00 0.00 179.01 179.93 2f54 n LYS 75 N -3.66 3.06 -3.79 2.33 2.85 -1.26 -4.97 118.16 112.72 2f54 n LYS 75 Ca -0.15 -2.47 -0.32 0.00 -1.05 0.00 0.00 58.31 54.32 2f54 n LYS 75 Cb 1.09 -1.55 -0.05 0.00 -0.65 0.00 0.00 35.03 33.87 2f54 n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 2f54 s ASP 76 N -1.14 6.44 -0.19 -5.58 1.01 -1.26 -5.09 116.67 110.86 2f54 s ASP 76 Ca 0.37 0.46 -0.00 0.00 0.71 0.00 0.00 52.55 54.08 2f54 s ASP 76 Cb 0.23 -2.04 0.01 0.00 1.01 0.00 0.00 42.92 42.13 2f54 s ASP 76 CO 0.19 0.13 -0.15 -1.61 0.21 0.00 0.00 175.17 173.94 2f54 s GLU 77 N -2.45 3.12 0.12 8.23 2.02 -1.26 -4.85 118.70 123.63 2f54 s GLU 77 Ca 0.36 -0.77 0.05 0.00 0.02 0.00 0.00 54.97 54.64 2f54 s GLU 77 Cb -0.13 -2.70 -0.04 0.00 0.10 0.00 0.00 34.13 31.36 2f54 s GLU 77 CO 0.24 -0.20 0.03 0.71 0.02 0.00 0.00 175.26 176.07 2f54 s TYR 78 N 1.33 3.00 0.24 1.61 2.02 -1.26 0.30 117.35 124.59 2f54 s TYR 78 Ca 0.05 -0.04 -0.18 0.00 -0.37 0.00 0.00 57.07 56.53 2f54 s TYR 78 Cb -0.13 -1.51 0.02 0.00 -0.40 0.00 0.00 41.96 39.93 2f54 s TYR 78 CO -0.09 0.50 0.60 0.00 -1.57 0.00 0.00 175.55 174.98 2f54 s ALA 79 N -1.46 -0.95 -0.12 3.71 0.00 -0.74 -0.51 121.76 121.70 2f54 s ALA 79 Ca 0.27 -0.35 0.03 0.00 0.00 0.00 0.00 51.96 51.91 2f54 s ALA 79 Cb -0.11 0.90 0.01 0.00 0.00 0.00 0.00 23.12 23.92 2f54 s ALA 79 CO 0.19 -0.91 -0.21 0.00 0.00 0.00 0.00 175.76 174.83 2f54 s ARG 81 N 0.72 2.63 0.06 0.00 3.00 0.22 -1.19 118.95 124.39 2f54 s ARG 81 Ca -0.10 -1.17 0.05 0.00 -1.00 0.00 0.00 55.73 53.51 2f54 s ARG 81 Cb -0.16 -3.45 -0.04 0.00 0.00 0.00 0.00 34.95 31.31 2f54 s ARG 81 CO 0.01 -0.65 -0.06 0.08 0.00 0.00 0.00 175.30 174.67 2f54 s VAL 82 N 1.40 3.62 0.01 7.11 1.01 0.28 -0.53 120.40 133.30 2f54 s VAL 82 Ca -0.02 -1.02 -0.02 0.00 0.00 0.00 0.00 61.98 60.93 2f54 s VAL 82 Cb -0.19 -2.65 -0.01 0.00 0.00 0.00 0.00 36.38 33.52 2f54 s VAL 82 CO 0.03 0.22 0.02 0.21 0.00 0.00 0.00 175.10 175.58 2f54 s ASN 83 N -1.92 0.13 0.25 3.32 3.84 0.40 -0.18 114.94 120.78 2f54 s ASN 83 Ca 0.21 -0.31 -0.20 0.00 0.21 0.00 0.00 52.86 52.77 2f54 s ASN 83 Cb -0.11 0.12 0.02 0.00 -0.55 0.00 0.00 41.25 40.73 2f54 s ASN 83 CO 0.12 -0.25 0.65 -2.28 -2.79 0.00 0.00 177.10 172.56 2f54 s HIS 84 N -1.10 -0.14 0.08 0.43 5.65 -1.26 -1.86 115.29 117.09 2f54 s HIS 84 Ca -0.12 -0.27 0.32 0.00 0.25 0.00 0.00 55.06 55.24 2f54 s HIS 84 Cb -0.07 0.59 1.24 0.00 -1.18 0.00 0.00 32.58 33.16 2f54 s HIS 84 CO -0.00 -1.13 1.94 -0.39 -0.65 0.00 0.00 174.74 174.51 2f54 h VAL 85 N 2.06 0.09 0.00 0.89 -1.51 -1.95 -2.52 116.25 113.31 2f54 h VAL 85 Ca -0.23 -0.63 -0.04 0.00 -1.23 0.00 0.00 66.70 64.58 2f54 h VAL 85 Cb 1.26 1.58 -0.01 0.00 -2.13 0.00 0.00 31.29 31.99 2f54 h VAL 85 CO 0.28 0.03 -0.17 0.71 -1.23 0.00 0.00 177.57 177.19 2f54 h THR 86 N 0.00 0.32 -3.83 7.19 1.35 -1.91 -3.44 112.91 112.60 2f54 h THR 86 Ca -0.00 -1.33 -0.64 0.00 -0.55 0.00 0.00 66.41 63.89 2f54 h THR 86 Cb 0.57 2.05 -0.16 0.00 -1.73 0.00 0.00 68.15 68.88 2f54 h THR 86 CO 0.00 0.17 -0.48 -0.76 -0.25 0.00 0.00 175.52 174.20 2f54 s LEU 87 N -6.34 4.04 0.15 3.87 1.43 -0.95 -4.95 118.68 115.93 2f54 s LEU 87 Ca 0.05 0.05 0.27 0.00 -1.03 0.00 0.00 54.13 53.46 2f54 s LEU 87 Cb 0.07 -2.16 0.93 0.00 0.03 0.00 0.00 46.19 45.06 2f54 s LEU 87 CO 0.68 -0.05 1.81 -1.54 0.23 0.00 0.00 176.35 177.48 2f54 n SER 88 N 4.97 0.59 -3.99 2.29 3.41 -1.26 -4.57 113.62 115.06 2f54 n SER 88 Ca -0.13 0.56 -0.17 0.00 -0.26 0.00 0.00 58.87 58.86 2f54 n SER 88 Cb 0.52 -0.71 -0.15 0.00 -0.26 0.00 0.00 64.21 63.61 2f54 n SER 88 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 2f54 s GLN 89 N -3.08 0.58 0.76 4.33 -0.21 -1.26 -5.12 119.66 115.65 2f54 s GLN 89 Ca 0.11 -0.25 -0.15 0.00 0.02 0.00 0.00 55.36 55.10 2f54 s GLN 89 Cb 0.14 -0.56 0.03 0.00 1.00 0.00 0.00 33.01 33.62 2f54 s GLN 89 CO 0.57 0.14 1.02 -2.30 -2.12 0.00 0.00 175.29 172.60 2f54 n PRO 90 N 2.94 0.38 -4.09 2.91 -0.02 -1.26 -4.93 135.00 130.93 2f54 n PRO 90 Ca -0.13 0.19 -0.34 0.00 -2.02 0.00 0.00 63.50 61.20 2f54 n PRO 90 Cb 0.57 -2.28 -0.15 0.00 -0.02 0.00 0.00 33.50 31.62 2f54 n PRO 90 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2f54 s ILE 92 N 1.30 4.45 -0.20 0.00 -1.09 -1.26 -0.56 121.20 123.85 2f54 s ILE 92 Ca 0.04 -0.16 0.01 0.00 -2.23 0.00 0.00 60.65 58.32 2f54 s ILE 92 Cb -0.14 -2.99 0.03 0.00 -1.58 0.00 0.00 42.46 37.79 2f54 s ILE 92 CO -0.08 0.47 -0.17 -0.69 -1.23 0.00 0.00 174.94 173.25 2f54 s VAL 93 N 0.37 2.01 0.66 2.92 1.01 -0.33 -4.97 120.40 122.07 2f54 s VAL 93 Ca 0.00 -1.08 -0.16 0.00 0.00 0.00 0.00 61.98 60.75 2f54 s VAL 93 Cb -0.13 -1.91 0.00 0.00 0.00 0.00 0.00 36.38 34.34 2f54 s VAL 93 CO 0.01 0.37 1.14 -0.54 0.00 0.00 0.00 175.10 176.08 2f54 s LYS 94 N 1.27 2.72 0.01 2.72 1.02 -1.26 -1.43 119.74 124.79 2f54 s LYS 94 Ca 0.01 1.51 -0.19 0.00 0.02 0.00 0.00 55.97 57.32 2f54 s LYS 94 Cb -0.15 -1.93 -0.06 0.00 -0.52 0.00 0.00 37.83 35.17 2f54 s LYS 94 CO -0.11 -1.33 0.54 -0.46 -0.92 0.00 0.00 175.35 173.07 2f54 s TRP 95 N -2.18 3.71 -0.13 3.18 -0.00 0.34 -4.84 118.94 119.02 2f54 s TRP 95 Ca 0.69 1.15 0.00 0.00 -0.00 0.00 0.00 56.10 57.95 2f54 s TRP 95 Cb -0.23 -2.51 0.02 0.00 -0.00 0.00 0.00 33.47 30.75 2f54 s TRP 95 CO 0.40 0.46 -0.12 0.34 -0.00 0.00 0.00 176.95 178.04 2f54 s ASP 96 N -0.56 2.50 0.63 5.86 -1.08 -1.26 -4.78 116.67 117.97 2f54 s ASP 96 Ca 0.28 -0.42 0.34 0.00 -0.52 0.00 0.00 52.55 52.23 2f54 s ASP 96 Cb -0.18 -1.06 1.90 0.00 -1.46 0.00 0.00 42.92 42.12 2f54 s ASP 96 CO 0.16 -0.08 2.17 0.08 0.52 0.00 0.00 175.17 178.02 2f54 h ARG 97 N 8.08 0.00 -0.84 4.34 0.11 -1.97 -0.55 114.38 123.54 2f54 h ARG 97 Ca -0.35 0.00 -0.51 0.00 0.10 0.00 0.00 59.98 59.21 2f54 h ARG 97 Cb 1.13 0.00 -0.28 0.00 1.11 0.00 0.00 29.97 31.94 2f54 h ARG 97 CO 0.49 0.00 0.41 -3.47 0.10 0.00 0.00 179.97 177.49 2f54 n ASP 98 N -3.44 5.07 0.00 0.08 2.03 -1.26 -4.79 116.55 114.24 2f54 n ASP 98 Ca -0.01 -3.73 0.00 0.00 0.52 0.00 0.00 54.79 51.57 2f54 n ASP 98 Cb 0.23 -0.79 0.00 0.00 -0.72 0.00 0.00 41.12 39.84 2f54 n ASP 98 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51